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 1uvh_1_B DATA FIRST_RESID 5 DATA SEQUENCE TIPGLSDKKA SDVADLLQKQ LSTYNDLHLT LKHVHWNVVG PNFIGVHEMI DATA SEQUENCE DPQVELVRGY ADEVAERIAT LGKSPKGTPG AIIKDRTWDD YSVERDTVQA DATA SEQUENCE HLAALDLVYN GVIEDTRKSI EKLEDLDLVS QDLLIAHAGE LEKFQWFVRA DATA SEQUENCE HLESAGG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.702 174.700 0.003 0.000 1.109 5 T CA 0.000 62.101 62.100 0.002 0.000 1.349 5 T CB 0.000 68.869 68.868 0.002 0.000 0.612 6 I N 1.696 122.268 120.570 0.004 0.000 2.468 6 I HA 0.918 5.088 4.170 0.000 0.000 0.284 6 I C -3.207 172.913 176.117 0.005 0.000 1.038 6 I CA -1.926 59.377 61.300 0.004 0.000 1.083 6 I CB 2.515 40.518 38.000 0.005 0.000 1.223 6 I HN 0.010 nan 8.210 nan 0.000 0.443 7 P HA 0.481 nan 4.420 nan 0.000 0.350 7 P C 0.540 177.843 177.300 0.005 0.000 1.140 7 P CA -0.210 62.894 63.100 0.005 0.000 0.792 7 P CB 1.383 33.086 31.700 0.005 0.000 1.412 8 G N -0.608 108.196 108.800 0.006 0.000 2.396 8 G HA2 0.086 4.046 3.960 0.000 0.000 0.214 8 G HA3 0.086 4.046 3.960 0.000 0.000 0.214 8 G C 0.904 175.807 174.900 0.004 0.000 1.166 8 G CA 1.571 46.674 45.100 0.005 0.000 0.793 8 G HN 0.525 nan 8.290 nan 0.000 0.533 9 L N -2.927 118.298 121.223 0.004 0.000 2.249 9 L HA 0.411 4.751 4.340 0.000 0.000 0.204 9 L C 0.674 177.546 176.870 0.002 0.000 1.135 9 L CA 0.545 55.387 54.840 0.003 0.000 1.070 9 L CB -0.078 41.983 42.059 0.002 0.000 2.194 9 L HN -0.020 nan 8.230 nan 0.000 0.504 10 S N 1.405 117.106 115.700 0.002 0.000 2.790 10 S HA 0.274 4.744 4.470 0.000 0.000 0.202 10 S C 0.675 175.275 174.600 0.001 0.000 1.383 10 S CA -0.333 57.868 58.200 0.002 0.000 1.026 10 S CB -0.868 62.333 63.200 0.001 0.000 1.253 10 S HN 0.320 nan 8.310 nan 0.000 0.489 11 D N 2.779 123.180 120.400 0.001 0.000 5.151 11 D HA -0.289 4.351 4.640 0.000 0.000 0.243 11 D C 1.568 177.868 176.300 0.000 0.000 1.563 11 D CA 2.100 56.100 54.000 0.001 0.000 0.858 11 D CB 0.029 40.829 40.800 0.000 0.000 0.880 11 D HN 0.731 nan 8.370 nan 0.000 0.721 12 K N 0.657 121.057 120.400 -0.000 0.000 2.019 12 K HA -0.098 4.222 4.320 0.000 0.000 0.209 12 K C 2.234 178.833 176.600 -0.001 0.000 1.032 12 K CA 0.899 57.186 56.287 -0.001 0.000 0.947 12 K CB -0.170 32.329 32.500 -0.002 0.000 0.757 12 K HN -0.114 nan 8.250 nan 0.000 0.444 13 K N 0.465 120.864 120.400 -0.001 0.000 2.163 13 K HA -0.234 4.086 4.320 0.000 0.000 0.210 13 K C 1.906 178.506 176.600 0.000 0.000 1.048 13 K CA 1.854 58.141 56.287 -0.000 0.000 0.928 13 K CB -0.310 32.190 32.500 0.000 0.000 0.716 13 K HN 0.393 nan 8.250 nan 0.000 0.459 14 A N -0.336 122.484 122.820 0.001 0.000 1.858 14 A HA -0.173 4.147 4.320 0.000 0.000 0.216 14 A C 2.192 179.776 177.584 0.001 0.000 1.190 14 A CA 2.077 54.115 52.037 0.002 0.000 0.617 14 A CB -1.078 17.924 19.000 0.003 0.000 0.827 14 A HN 0.367 nan 8.150 nan 0.000 0.443 15 S N -0.274 115.426 115.700 -0.001 0.000 2.402 15 S HA -0.209 4.261 4.470 0.000 0.000 0.233 15 S C 1.632 176.229 174.600 -0.005 0.000 1.030 15 S CA 1.730 59.928 58.200 -0.003 0.000 1.003 15 S CB -0.637 62.561 63.200 -0.003 0.000 0.813 15 S HN 0.600 nan 8.310 nan 0.000 0.477 16 D N 0.415 120.812 120.400 -0.005 0.000 2.078 16 D HA -0.094 4.546 4.640 0.000 0.000 0.193 16 D C 2.111 178.406 176.300 -0.007 0.000 0.990 16 D CA 1.462 55.458 54.000 -0.007 0.000 0.827 16 D CB -0.898 39.899 40.800 -0.005 0.000 0.975 16 D HN 0.405 nan 8.370 nan 0.000 0.451 17 V N 1.457 121.369 119.914 -0.004 0.000 2.358 17 V HA -0.181 3.939 4.120 0.000 0.000 0.246 17 V C 2.344 178.436 176.094 -0.003 0.000 1.047 17 V CA 2.267 64.565 62.300 -0.003 0.000 1.035 17 V CB -0.576 31.248 31.823 0.002 0.000 0.658 17 V HN 0.174 nan 8.190 nan 0.000 0.452 18 A N -0.671 122.148 122.820 -0.001 0.000 1.958 18 A HA -0.318 4.002 4.320 0.000 0.000 0.221 18 A C 2.122 179.701 177.584 -0.008 0.000 1.178 18 A CA 2.372 54.408 52.037 -0.001 0.000 0.642 18 A CB -0.807 18.194 19.000 0.000 0.000 0.816 18 A HN 0.681 nan 8.150 nan 0.000 0.453 19 D N -0.713 119.679 120.400 -0.013 0.000 2.213 19 D HA 0.021 4.661 4.640 0.000 0.000 0.205 19 D C 1.958 178.241 176.300 -0.029 0.000 0.961 19 D CA 0.360 54.347 54.000 -0.021 0.000 0.853 19 D CB -0.069 40.718 40.800 -0.022 0.000 0.967 19 D HN 0.427 nan 8.370 nan 0.000 0.496 20 L N 0.486 121.694 121.223 -0.025 0.000 2.081 20 L HA -0.189 4.151 4.340 0.000 0.000 0.212 20 L C 2.457 179.301 176.870 -0.043 0.000 1.080 20 L CA 0.841 55.662 54.840 -0.030 0.000 0.754 20 L CB -0.158 41.889 42.059 -0.020 0.000 0.893 20 L HN 0.098 nan 8.230 nan 0.000 0.433 21 L N -1.372 119.831 121.223 -0.033 0.000 2.102 21 L HA -0.177 4.163 4.340 0.000 0.000 0.202 21 L C 2.542 179.382 176.870 -0.049 0.000 1.076 21 L CA 0.623 55.441 54.840 -0.036 0.000 0.761 21 L CB -0.479 41.577 42.059 -0.004 0.000 0.921 21 L HN 0.217 nan 8.230 nan 0.000 0.444 22 Q N 1.045 120.826 119.800 -0.032 0.000 2.173 22 Q HA -0.286 4.054 4.340 0.000 0.000 0.208 22 Q C 2.029 177.993 176.000 -0.060 0.000 0.989 22 Q CA 1.897 57.680 55.803 -0.033 0.000 0.872 22 Q CB -0.182 28.541 28.738 -0.024 0.000 0.909 22 Q HN 0.241 nan 8.270 nan 0.000 0.420 23 K N -0.867 119.488 120.400 -0.075 0.000 2.002 23 K HA -0.163 4.157 4.320 0.000 0.000 0.209 23 K C 2.172 178.693 176.600 -0.132 0.000 1.048 23 K CA 1.500 57.728 56.287 -0.097 0.000 0.930 23 K CB -0.008 32.438 32.500 -0.090 0.000 0.714 23 K HN 0.300 nan 8.250 nan 0.000 0.438 24 Q N 0.527 120.218 119.800 -0.182 0.000 2.124 24 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 24 Q C 2.195 177.925 176.000 -0.448 0.000 0.977 24 Q CA 1.027 56.597 55.803 -0.390 0.000 0.850 24 Q CB -0.251 28.223 28.738 -0.441 0.000 0.901 24 Q HN 0.273 nan 8.270 nan 0.000 0.429 25 L N 0.596 121.709 121.223 -0.183 0.000 2.079 25 L HA -0.138 4.202 4.340 0.000 0.000 0.210 25 L C 2.021 178.888 176.870 -0.005 0.000 1.081 25 L CA 1.801 56.624 54.840 -0.028 0.000 0.752 25 L CB -0.443 41.633 42.059 0.028 0.000 0.896 25 L HN -0.031 nan 8.230 nan 0.000 0.433 26 S N -1.652 114.021 115.700 -0.044 0.000 2.446 26 S HA -0.121 4.349 4.470 0.000 0.000 0.225 26 S C 1.860 176.479 174.600 0.031 0.000 1.016 26 S CA 1.088 59.284 58.200 -0.007 0.000 0.943 26 S CB -0.386 62.798 63.200 -0.028 0.000 0.786 26 S HN 0.764 nan 8.310 nan 0.000 0.508 27 T N 0.982 115.534 114.554 -0.004 0.000 2.674 27 T HA -0.167 4.183 4.350 0.000 0.000 0.265 27 T C 1.596 176.334 174.700 0.064 0.000 1.039 27 T CA 1.231 63.437 62.100 0.178 0.000 1.150 27 T CB -0.572 68.420 68.868 0.207 0.000 0.864 27 T HN 0.313 nan 8.240 nan 0.000 0.427 28 Y N 2.597 122.910 120.300 0.022 0.000 2.040 28 Y HA -0.126 4.424 4.550 0.000 0.000 0.275 28 Y C 2.883 178.718 175.900 -0.109 0.000 1.171 28 Y CA 1.111 59.206 58.100 -0.009 0.000 1.123 28 Y CB -1.390 37.118 38.460 0.079 0.000 0.963 28 Y HN 0.303 nan 8.280 nan 0.000 0.493 29 N N 0.278 119.013 118.700 0.059 0.000 2.091 29 N HA -0.243 4.497 4.740 0.000 0.000 0.193 29 N C 1.659 176.935 175.510 -0.390 0.000 1.021 29 N CA 1.856 54.726 53.050 -0.300 0.000 0.862 29 N CB -0.704 37.746 38.487 -0.061 0.000 1.018 29 N HN 0.540 nan 8.380 nan 0.000 0.429 30 D N 0.672 121.009 120.400 -0.104 0.000 2.097 30 D HA -0.067 4.573 4.640 0.000 0.000 0.195 30 D C 2.238 178.449 176.300 -0.150 0.000 0.989 30 D CA 0.486 54.464 54.000 -0.037 0.000 0.827 30 D CB -0.098 40.843 40.800 0.236 0.000 0.966 30 D HN 0.126 nan 8.370 nan 0.000 0.456 31 L N -0.211 120.918 121.223 -0.157 0.000 2.043 31 L HA -0.236 4.104 4.340 0.000 0.000 0.212 31 L C 2.253 179.037 176.870 -0.143 0.000 1.075 31 L CA 2.195 56.923 54.840 -0.187 0.000 0.752 31 L CB -0.594 41.392 42.059 -0.122 0.000 0.891 31 L HN 0.465 nan 8.230 nan 0.000 0.432 32 H N -2.441 116.590 119.070 -0.064 0.000 2.448 32 H HA -0.005 4.551 4.556 0.000 0.000 0.292 32 H C 2.020 177.276 175.328 -0.121 0.000 1.035 32 H CA 0.539 56.524 56.048 -0.105 0.000 1.349 32 H CB -0.600 29.108 29.762 -0.089 0.000 1.425 32 H HN 0.207 nan 8.280 nan 0.000 0.539 33 L N 0.304 121.431 121.223 -0.160 0.000 2.005 33 L HA -0.122 4.218 4.340 0.000 0.000 0.207 33 L C 2.508 179.300 176.870 -0.129 0.000 1.072 33 L CA 1.664 56.460 54.840 -0.074 0.000 0.744 33 L CB -0.878 41.141 42.059 -0.066 0.000 0.895 33 L HN 0.305 nan 8.230 nan 0.000 0.433 34 T N 0.614 115.073 114.554 -0.157 0.000 2.597 34 T HA -0.248 4.102 4.350 0.000 0.000 0.267 34 T C 1.971 176.470 174.700 -0.335 0.000 1.053 34 T CA 1.850 63.808 62.100 -0.236 0.000 1.165 34 T CB -0.450 68.269 68.868 -0.249 0.000 0.863 34 T HN 0.161 nan 8.240 nan 0.000 0.427 35 L N 0.335 121.403 121.223 -0.258 0.000 2.010 35 L HA -0.250 4.090 4.340 0.000 0.000 0.219 35 L C 2.687 179.345 176.870 -0.353 0.000 1.077 35 L CA 1.701 56.398 54.840 -0.238 0.000 0.773 35 L CB -0.505 41.455 42.059 -0.165 0.000 0.892 35 L HN 0.178 nan 8.230 nan 0.000 0.436 36 K N -0.836 119.324 120.400 -0.400 0.000 2.032 36 K HA -0.230 4.090 4.320 0.000 0.000 0.209 36 K C 2.214 178.005 176.600 -1.349 0.000 1.048 36 K CA 1.461 57.297 56.287 -0.752 0.000 0.927 36 K CB -0.430 31.660 32.500 -0.684 0.000 0.712 36 K HN 0.362 nan 8.250 nan 0.000 0.441 37 H N -0.447 118.061 119.070 -0.936 0.000 2.319 37 H HA -0.112 4.444 4.556 0.000 0.000 0.299 37 H C 1.693 176.656 175.328 -0.608 0.000 1.092 37 H CA 1.948 57.606 56.048 -0.650 0.000 1.302 37 H CB 0.157 29.810 29.762 -0.181 0.000 1.373 37 H HN 0.035 nan 8.280 nan 0.000 0.497 38 V N 1.282 120.792 119.914 -0.673 0.000 2.407 38 V HA -0.265 3.855 4.120 0.000 0.000 0.248 38 V C 2.575 178.316 176.094 -0.587 0.000 1.055 38 V CA 2.232 64.101 62.300 -0.719 0.000 1.049 38 V CB -0.907 30.592 31.823 -0.540 0.000 0.662 38 V HN 0.622 nan 8.190 nan 0.000 0.455 39 H N 0.165 118.833 119.070 -0.669 0.000 2.395 39 H HA -0.192 4.364 4.556 0.000 0.000 0.299 39 H C 1.836 176.874 175.328 -0.484 0.000 1.070 39 H CA 1.992 57.699 56.048 -0.568 0.000 1.356 39 H CB -0.482 28.950 29.762 -0.550 0.000 1.401 39 H HN 0.665 nan 8.280 nan 0.000 0.524 40 W N -0.324 120.651 121.300 -0.542 0.000 3.077 40 W HA 0.356 5.017 4.660 0.000 0.000 0.266 40 W C 0.679 177.080 176.519 -0.196 0.000 1.300 40 W CA -0.146 56.949 57.345 -0.417 0.000 1.586 40 W CB -0.870 28.323 29.460 -0.444 0.000 1.103 40 W HN 0.098 nan 8.180 nan 0.000 0.652 41 N N 0.313 119.014 118.700 0.003 0.000 2.325 41 N HA 0.044 4.784 4.740 0.000 0.000 0.182 41 N C 0.333 175.882 175.510 0.065 0.000 1.088 41 N CA -0.049 53.007 53.050 0.010 0.000 0.879 41 N CB 0.527 38.953 38.487 -0.102 0.000 0.983 41 N HN -0.140 nan 8.380 nan 0.000 0.471 42 V N 0.796 120.702 119.914 -0.013 0.000 3.139 42 V HA 0.166 4.286 4.120 0.000 0.000 0.307 42 V C 0.140 176.392 176.094 0.264 0.000 1.095 42 V CA 0.435 62.845 62.300 0.182 0.000 1.160 42 V CB 1.276 33.173 31.823 0.122 0.000 1.003 42 V HN -0.123 nan 8.190 nan 0.000 0.489 43 V N 3.219 123.270 119.914 0.230 0.000 3.279 43 V HA 0.828 4.948 4.120 0.000 0.000 0.281 43 V C -0.167 175.976 176.094 0.082 0.000 1.601 43 V CA 0.581 62.918 62.300 0.061 0.000 1.044 43 V CB 1.778 33.593 31.823 -0.013 0.000 1.205 43 V HN 1.749 nan 8.190 nan 0.000 0.464 44 G N 4.475 113.283 108.800 0.014 0.000 2.483 44 G HA2 0.042 4.002 3.960 0.000 0.000 0.521 44 G HA3 0.042 4.002 3.960 0.000 0.000 0.521 44 G C -2.843 172.112 174.900 0.093 0.000 1.278 44 G CA -0.033 45.093 45.100 0.043 0.000 0.965 44 G HN 0.894 nan 8.290 nan 0.000 0.504 45 P HA 0.249 nan 4.420 nan 0.000 0.253 45 P C 0.207 177.565 177.300 0.097 0.000 1.459 45 P CA 0.226 63.377 63.100 0.084 0.000 0.908 45 P CB -0.522 31.206 31.700 0.048 0.000 1.470 46 N N -1.057 117.716 118.700 0.123 0.000 2.307 46 N HA 0.084 4.824 4.740 0.000 0.000 0.248 46 N C 0.675 176.251 175.510 0.110 0.000 1.322 46 N CA -0.547 52.556 53.050 0.089 0.000 0.861 46 N CB -0.811 37.701 38.487 0.042 0.000 1.303 46 N HN -0.015 nan 8.380 nan 0.000 0.498 47 F N 0.717 120.677 119.950 0.016 0.000 2.134 47 F HA 0.023 4.550 4.527 0.000 0.000 0.299 47 F C 1.687 177.529 175.800 0.070 0.000 1.097 47 F CA 0.719 58.753 58.000 0.055 0.000 1.264 47 F CB -0.310 38.746 39.000 0.095 0.000 1.001 47 F HN 0.044 nan 8.300 nan 0.000 0.479 48 I N 1.813 121.923 120.570 -0.767 0.000 2.286 48 I HA -0.044 4.126 4.170 0.000 0.000 0.248 48 I C 2.564 178.458 176.117 -0.372 0.000 1.115 48 I CA 1.571 62.380 61.300 -0.818 0.000 1.392 48 I CB -1.338 36.311 38.000 -0.584 0.000 1.065 48 I HN 0.302 nan 8.210 nan 0.000 0.418 49 G N -0.404 108.274 108.800 -0.203 0.000 2.476 49 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 49 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 49 G C 1.602 176.441 174.900 -0.103 0.000 1.164 49 G CA 1.460 46.489 45.100 -0.119 0.000 0.768 49 G HN 0.372 nan 8.290 nan 0.000 0.560 50 V N -0.404 119.450 119.914 -0.100 0.000 2.436 50 V HA 0.001 4.121 4.120 0.000 0.000 0.240 50 V C 2.189 178.255 176.094 -0.048 0.000 1.040 50 V CA 1.589 63.837 62.300 -0.088 0.000 1.052 50 V CB -0.771 30.958 31.823 -0.158 0.000 0.707 50 V HN 0.602 nan 8.190 nan 0.000 0.469 51 H N 0.527 119.486 119.070 -0.184 0.000 2.414 51 H HA -0.270 4.286 4.556 0.000 0.000 0.290 51 H C 2.248 177.331 175.328 -0.409 0.000 1.125 51 H CA 2.548 58.461 56.048 -0.225 0.000 1.207 51 H CB 0.345 29.907 29.762 -0.334 0.000 1.356 51 H HN 0.559 nan 8.280 nan 0.000 0.494 52 E N -0.378 119.768 120.200 -0.091 0.000 2.110 52 E HA -0.099 4.251 4.350 0.000 0.000 0.193 52 E C 2.314 178.849 176.600 -0.110 0.000 0.950 52 E CA 0.223 56.538 56.400 -0.141 0.000 0.840 52 E CB -0.128 29.476 29.700 -0.159 0.000 0.809 52 E HN 0.433 nan 8.360 nan 0.000 0.465 53 M N 1.195 120.749 119.600 -0.077 0.000 2.252 53 M HA -0.240 4.240 4.480 0.000 0.000 0.255 53 M C 1.818 178.181 176.300 0.106 0.000 1.085 53 M CA 1.430 56.725 55.300 -0.008 0.000 1.059 53 M CB -0.297 32.294 32.600 -0.014 0.000 1.375 53 M HN 0.114 nan 8.290 nan 0.000 0.409 54 I N -0.690 119.884 120.570 0.006 0.000 2.296 54 I HA -0.238 3.932 4.170 0.000 0.000 0.242 54 I C 1.908 177.927 176.117 -0.163 0.000 1.087 54 I CA 0.819 62.102 61.300 -0.027 0.000 1.393 54 I CB -0.520 37.419 38.000 -0.101 0.000 1.093 54 I HN 0.127 nan 8.210 nan 0.000 0.421 55 D N 0.879 121.143 120.400 -0.228 0.000 2.191 55 D HA -0.186 4.454 4.640 0.000 0.000 0.195 55 D C -0.501 175.711 176.300 -0.146 0.000 1.003 55 D CA 1.758 55.635 54.000 -0.204 0.000 0.867 55 D CB -1.374 39.299 40.800 -0.211 0.000 0.926 55 D HN 0.248 nan 8.370 nan 0.000 0.450 56 P HA -0.118 nan 4.420 nan 0.000 0.215 56 P C 1.429 178.621 177.300 -0.180 0.000 1.157 56 P CA 1.394 64.430 63.100 -0.106 0.000 0.863 56 P CB 0.008 31.685 31.700 -0.039 0.000 0.787 57 Q N -0.096 119.551 119.800 -0.255 0.000 2.170 57 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 57 Q C 1.872 177.639 176.000 -0.388 0.000 0.976 57 Q CA 1.522 57.048 55.803 -0.460 0.000 0.858 57 Q CB -1.246 26.871 28.738 -1.034 0.000 0.907 57 Q HN -0.009 nan 8.270 nan 0.000 0.433 58 V N 0.664 120.404 119.914 -0.290 0.000 2.261 58 V HA -0.216 3.904 4.120 0.000 0.000 0.246 58 V C 2.325 178.281 176.094 -0.229 0.000 1.047 58 V CA 2.210 64.382 62.300 -0.213 0.000 1.015 58 V CB -0.668 31.063 31.823 -0.153 0.000 0.642 58 V HN 0.502 nan 8.190 nan 0.000 0.446 59 E N -0.294 119.783 120.200 -0.205 0.000 2.150 59 E HA -0.190 4.160 4.350 0.000 0.000 0.193 59 E C 2.223 178.683 176.600 -0.233 0.000 0.985 59 E CA 1.001 57.289 56.400 -0.186 0.000 0.814 59 E CB -0.015 29.607 29.700 -0.130 0.000 0.752 59 E HN 0.485 nan 8.360 nan 0.000 0.466 60 L N 0.670 121.712 121.223 -0.301 0.000 2.023 60 L HA -0.129 4.211 4.340 0.000 0.000 0.205 60 L C 2.425 178.877 176.870 -0.696 0.000 1.073 60 L CA 1.129 55.703 54.840 -0.442 0.000 0.745 60 L CB -0.654 41.130 42.059 -0.458 0.000 0.900 60 L HN 0.055 nan 8.230 nan 0.000 0.435 61 V N 0.669 120.201 119.914 -0.636 0.000 2.295 61 V HA -0.274 3.846 4.120 0.000 0.000 0.246 61 V C 2.746 178.677 176.094 -0.271 0.000 1.049 61 V CA 1.704 63.669 62.300 -0.557 0.000 1.024 61 V CB -0.691 30.972 31.823 -0.267 0.000 0.648 61 V HN 0.477 nan 8.190 nan 0.000 0.447 62 R N 0.190 120.530 120.500 -0.266 0.000 2.133 62 R HA -0.194 4.146 4.340 0.000 0.000 0.247 62 R C 2.389 178.609 176.300 -0.134 0.000 1.151 62 R CA 1.702 57.588 56.100 -0.356 0.000 0.971 62 R CB -0.903 29.096 30.300 -0.501 0.000 0.866 62 R HN 0.615 nan 8.270 nan 0.000 0.447 63 G N -0.127 108.611 108.800 -0.104 0.000 2.394 63 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 63 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 63 G C 1.233 176.247 174.900 0.191 0.000 1.165 63 G CA 0.266 45.380 45.100 0.023 0.000 0.784 63 G HN 0.347 nan 8.290 nan 0.000 0.535 64 Y N 1.281 121.539 120.300 -0.071 0.000 2.139 64 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 64 Y C 3.311 179.172 175.900 -0.065 0.000 1.179 64 Y CA 0.492 58.557 58.100 -0.059 0.000 1.161 64 Y CB -0.122 37.947 38.460 -0.651 0.000 0.970 64 Y HN 0.312 nan 8.280 nan 0.000 0.511 65 A N 0.275 123.182 122.820 0.146 0.000 1.859 65 A HA -0.281 4.039 4.320 0.000 0.000 0.217 65 A C 1.997 179.696 177.584 0.191 0.000 1.198 65 A CA 2.201 54.397 52.037 0.266 0.000 0.629 65 A CB -0.978 18.190 19.000 0.279 0.000 0.830 65 A HN 0.419 nan 8.150 nan 0.000 0.446 66 D N -0.759 119.721 120.400 0.134 0.000 2.116 66 D HA -0.171 4.469 4.640 0.000 0.000 0.193 66 D C 1.972 178.340 176.300 0.114 0.000 0.998 66 D CA 1.715 55.777 54.000 0.103 0.000 0.836 66 D CB -0.236 40.605 40.800 0.069 0.000 0.951 66 D HN 0.644 nan 8.370 nan 0.000 0.449 67 E N -0.024 120.262 120.200 0.144 0.000 2.097 67 E HA -0.185 4.165 4.350 0.000 0.000 0.196 67 E C 2.331 179.019 176.600 0.147 0.000 1.000 67 E CA 1.544 58.027 56.400 0.139 0.000 0.804 67 E CB 0.042 29.840 29.700 0.163 0.000 0.740 67 E HN 0.259 nan 8.360 nan 0.000 0.454 68 V N -0.129 119.893 119.914 0.179 0.000 2.255 68 V HA -0.259 3.861 4.120 0.000 0.000 0.247 68 V C 2.329 178.481 176.094 0.096 0.000 1.051 68 V CA 1.866 64.250 62.300 0.140 0.000 1.018 68 V CB -1.265 30.649 31.823 0.151 0.000 0.641 68 V HN 0.275 nan 8.190 nan 0.000 0.445 69 A N 0.243 123.122 122.820 0.098 0.000 1.873 69 A HA -0.192 4.128 4.320 0.000 0.000 0.215 69 A C 2.201 179.819 177.584 0.057 0.000 1.186 69 A CA 1.840 53.919 52.037 0.071 0.000 0.616 69 A CB -0.664 18.381 19.000 0.075 0.000 0.823 69 A HN 0.668 nan 8.150 nan 0.000 0.442 70 E N -0.850 119.387 120.200 0.061 0.000 2.085 70 E HA -0.257 4.093 4.350 0.000 0.000 0.194 70 E C 2.303 178.928 176.600 0.042 0.000 0.994 70 E CA 1.377 57.805 56.400 0.047 0.000 0.801 70 E CB -0.172 29.556 29.700 0.046 0.000 0.743 70 E HN 0.448 nan 8.360 nan 0.000 0.453 71 R N 1.310 121.840 120.500 0.050 0.000 2.080 71 R HA -0.134 4.206 4.340 0.000 0.000 0.236 71 R C 2.140 178.460 176.300 0.033 0.000 1.137 71 R CA 1.321 57.446 56.100 0.042 0.000 0.943 71 R CB -0.809 29.523 30.300 0.053 0.000 0.846 71 R HN 0.138 nan 8.270 nan 0.000 0.431 72 I N 0.302 120.892 120.570 0.034 0.000 2.113 72 I HA -0.384 3.786 4.170 0.000 0.000 0.242 72 I C 2.237 178.366 176.117 0.020 0.000 1.057 72 I CA 1.967 63.281 61.300 0.024 0.000 1.314 72 I CB -0.383 37.632 38.000 0.025 0.000 1.022 72 I HN 0.376 nan 8.210 nan 0.000 0.408 73 A N -0.305 122.529 122.820 0.023 0.000 1.969 73 A HA -0.169 4.151 4.320 0.000 0.000 0.218 73 A C 2.324 179.918 177.584 0.017 0.000 1.169 73 A CA 2.129 54.178 52.037 0.019 0.000 0.635 73 A CB -1.010 18.002 19.000 0.021 0.000 0.810 73 A HN 0.463 nan 8.150 nan 0.000 0.445 74 T N 0.694 115.259 114.554 0.019 0.000 2.708 74 T HA -0.132 4.218 4.350 0.000 0.000 0.266 74 T C 1.761 176.469 174.700 0.013 0.000 1.037 74 T CA 1.519 63.629 62.100 0.016 0.000 1.146 74 T CB -0.457 68.422 68.868 0.018 0.000 0.865 74 T HN 0.340 nan 8.240 nan 0.000 0.435 75 L N 0.376 121.607 121.223 0.014 0.000 2.191 75 L HA 0.044 4.384 4.340 0.000 0.000 0.212 75 L C 2.335 179.210 176.870 0.009 0.000 1.103 75 L CA 1.299 56.145 54.840 0.011 0.000 0.769 75 L CB -0.466 41.599 42.059 0.011 0.000 0.908 75 L HN 0.650 nan 8.230 nan 0.000 0.438 76 G N -1.771 107.035 108.800 0.009 0.000 2.909 76 G HA2 -0.189 3.771 3.960 0.000 0.000 0.198 76 G HA3 -0.189 3.771 3.960 0.000 0.000 0.198 76 G C 0.388 175.292 174.900 0.007 0.000 1.124 76 G CA -0.392 44.712 45.100 0.008 0.000 0.796 76 G HN 0.121 nan 8.290 nan 0.000 0.489 77 K N 1.125 121.529 120.400 0.006 0.000 2.285 77 K HA 0.410 4.730 4.320 0.000 0.000 0.255 77 K C 0.481 177.086 176.600 0.008 0.000 1.000 77 K CA 0.795 57.085 56.287 0.005 0.000 0.887 77 K CB 0.610 33.112 32.500 0.003 0.000 0.997 77 K HN 0.373 nan 8.250 nan 0.000 0.510 78 S N 1.859 117.563 115.700 0.008 0.000 2.480 78 S HA 0.355 4.825 4.470 0.000 0.000 0.286 78 S C -2.352 172.255 174.600 0.012 0.000 1.180 78 S CA -1.558 56.648 58.200 0.011 0.000 1.075 78 S CB 0.888 64.094 63.200 0.009 0.000 0.996 78 S HN 0.290 nan 8.310 nan 0.000 0.487 79 P HA 0.368 nan 4.420 nan 0.000 0.282 79 P C -1.463 175.851 177.300 0.022 0.000 1.249 79 P CA -0.585 62.528 63.100 0.022 0.000 0.806 79 P CB 0.573 32.293 31.700 0.034 0.000 0.984 80 K N 1.263 121.675 120.400 0.020 0.000 2.502 80 K HA 0.542 4.862 4.320 0.000 0.000 0.254 80 K C 0.490 177.104 176.600 0.025 0.000 0.947 80 K CA -0.699 55.598 56.287 0.017 0.000 0.834 80 K CB 1.957 34.460 32.500 0.005 0.000 1.112 80 K HN 0.600 nan 8.250 nan 0.000 0.427 81 G N 1.759 110.579 108.800 0.033 0.000 3.979 81 G HA2 0.010 3.970 3.960 0.000 0.000 0.287 81 G HA3 0.010 3.970 3.960 0.000 0.000 0.287 81 G C 0.219 175.146 174.900 0.046 0.000 1.011 81 G CA -0.189 44.940 45.100 0.048 0.000 0.818 81 G HN 0.559 nan 8.290 nan 0.000 0.470 82 T N -1.302 113.271 114.554 0.031 0.000 2.922 82 T HA 0.480 4.830 4.350 0.000 0.000 0.285 82 T C -1.240 173.473 174.700 0.021 0.000 1.005 82 T CA -1.673 60.444 62.100 0.028 0.000 1.061 82 T CB 2.615 71.496 68.868 0.021 0.000 1.007 82 T HN -0.141 nan 8.240 nan 0.000 0.502 83 P HA -0.047 nan 4.420 nan 0.000 0.218 83 P C 1.800 179.104 177.300 0.007 0.000 1.149 83 P CA 1.241 64.351 63.100 0.016 0.000 0.817 83 P CB -0.535 31.178 31.700 0.021 0.000 0.785 84 G N 1.135 109.938 108.800 0.006 0.000 2.491 84 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 84 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 84 G C 1.757 176.651 174.900 -0.009 0.000 1.180 84 G CA 1.164 46.263 45.100 -0.002 0.000 0.774 84 G HN 0.389 nan 8.290 nan 0.000 0.562 85 A N 0.352 123.169 122.820 -0.005 0.000 2.216 85 A HA 0.216 4.536 4.320 0.000 0.000 0.214 85 A C 2.233 179.805 177.584 -0.020 0.000 1.160 85 A CA 1.279 53.309 52.037 -0.011 0.000 0.725 85 A CB -0.340 18.659 19.000 -0.002 0.000 0.784 85 A HN 0.730 nan 8.150 nan 0.000 0.472 86 I N -2.066 118.494 120.570 -0.017 0.000 3.039 86 I HA 0.028 4.198 4.170 0.000 0.000 0.270 86 I C 2.144 178.232 176.117 -0.048 0.000 1.150 86 I CA 0.857 62.142 61.300 -0.024 0.000 1.448 86 I CB -0.396 37.605 38.000 0.001 0.000 1.197 86 I HN 0.273 nan 8.210 nan 0.000 0.450 87 I N 1.153 121.701 120.570 -0.036 0.000 2.185 87 I HA -0.327 3.843 4.170 0.000 0.000 0.246 87 I C 2.546 178.615 176.117 -0.082 0.000 1.088 87 I CA 2.197 63.465 61.300 -0.054 0.000 1.347 87 I CB -0.833 37.149 38.000 -0.030 0.000 1.041 87 I HN 0.262 nan 8.210 nan 0.000 0.415 88 K N 1.317 121.678 120.400 -0.065 0.000 2.044 88 K HA -0.226 4.094 4.320 0.000 0.000 0.210 88 K C 1.632 178.172 176.600 -0.100 0.000 1.049 88 K CA 2.423 58.668 56.287 -0.070 0.000 0.927 88 K CB -0.150 32.320 32.500 -0.049 0.000 0.713 88 K HN 0.574 nan 8.250 nan 0.000 0.443 89 D N -0.376 119.955 120.400 -0.115 0.000 2.354 89 D HA -0.048 4.592 4.640 0.000 0.000 0.209 89 D C 0.577 176.723 176.300 -0.257 0.000 1.015 89 D CA 0.008 53.917 54.000 -0.152 0.000 0.867 89 D CB 0.176 40.904 40.800 -0.120 0.000 0.933 89 D HN 0.180 nan 8.370 nan 0.000 0.520 90 R N 0.731 121.056 120.500 -0.292 0.000 2.784 90 R HA 0.067 4.407 4.340 0.000 0.000 0.266 90 R C 0.322 176.235 176.300 -0.645 0.000 1.044 90 R CA 0.806 56.579 56.100 -0.545 0.000 1.151 90 R CB 0.609 30.684 30.300 -0.374 0.000 1.037 90 R HN -0.239 nan 8.270 nan 0.000 0.478 91 T N 1.936 115.832 114.554 -1.097 0.000 3.252 91 T HA 0.134 4.484 4.350 0.000 0.000 0.295 91 T C -1.288 173.108 174.700 -0.506 0.000 0.897 91 T CA -0.397 61.290 62.100 -0.688 0.000 0.905 91 T CB 0.019 68.544 68.868 -0.571 0.000 1.202 91 T HN 0.626 nan 8.240 nan 0.000 0.592 92 W N 1.157 122.451 121.300 -0.010 0.000 2.367 92 W HA 0.736 5.396 4.660 0.000 0.000 0.369 92 W C -0.319 176.202 176.519 0.003 0.000 1.276 92 W CA -1.089 56.258 57.345 0.003 0.000 1.415 92 W CB 0.143 29.613 29.460 0.017 0.000 1.306 92 W HN -0.198 nan 8.180 nan 0.000 0.669 93 D N 1.502 122.047 120.400 0.243 0.000 2.302 93 D HA -0.029 4.612 4.640 0.000 0.000 0.248 93 D C -0.229 176.229 176.300 0.264 0.000 1.094 93 D CA 0.001 54.103 54.000 0.170 0.000 0.897 93 D CB 0.867 41.727 40.800 0.100 0.000 1.200 93 D HN 0.361 nan 8.370 nan 0.000 0.429 94 D N 1.809 122.332 120.400 0.206 0.000 2.488 94 D HA -0.166 4.474 4.640 0.000 0.000 0.238 94 D C -0.332 176.081 176.300 0.190 0.000 1.138 94 D CA 0.057 54.193 54.000 0.226 0.000 0.873 94 D CB 0.100 40.981 40.800 0.135 0.000 1.183 94 D HN 0.303 nan 8.370 nan 0.000 0.458 95 Y N 2.441 122.787 120.300 0.076 0.000 2.921 95 Y HA -0.186 4.364 4.550 0.000 0.000 0.366 95 Y C 1.577 177.522 175.900 0.075 0.000 1.280 95 Y CA 1.268 59.410 58.100 0.070 0.000 1.630 95 Y CB 0.371 38.875 38.460 0.072 0.000 1.151 95 Y HN 0.489 nan 8.280 nan 0.000 0.552 96 S N 2.382 117.948 115.700 -0.222 0.000 2.503 96 S HA 0.105 4.575 4.470 0.000 0.000 0.215 96 S C 0.233 174.769 174.600 -0.106 0.000 1.003 96 S CA 0.097 58.234 58.200 -0.105 0.000 0.910 96 S CB -0.277 62.873 63.200 -0.083 0.000 0.790 96 S HN 0.308 nan 8.310 nan 0.000 0.514 97 V N 2.488 122.188 119.914 -0.357 0.000 2.740 97 V HA 0.309 4.429 4.120 0.000 0.000 0.303 97 V C 0.569 176.868 176.094 0.341 0.000 1.054 97 V CA 0.124 62.351 62.300 -0.121 0.000 1.106 97 V CB 0.508 32.173 31.823 -0.263 0.000 0.957 97 V HN 0.417 nan 8.190 nan 0.000 0.486 98 E N 1.715 122.068 120.200 0.255 0.000 2.469 98 E HA 0.329 4.679 4.350 0.000 0.000 0.237 98 E C -0.135 176.620 176.600 0.258 0.000 0.840 98 E CA -1.250 55.334 56.400 0.307 0.000 0.894 98 E CB 1.077 30.894 29.700 0.195 0.000 1.681 98 E HN 0.563 nan 8.360 nan 0.000 0.401 99 R N 2.243 122.854 120.500 0.184 0.000 2.614 99 R HA -0.118 4.222 4.340 0.000 0.000 0.335 99 R C -0.963 175.407 176.300 0.117 0.000 0.859 99 R CA 1.230 57.425 56.100 0.159 0.000 1.123 99 R CB -0.390 29.962 30.300 0.086 0.000 0.887 99 R HN 0.427 nan 8.270 nan 0.000 0.407 100 D N 1.661 122.159 120.400 0.164 0.000 2.665 100 D HA 0.168 4.808 4.640 0.000 0.000 0.287 100 D C -0.603 175.712 176.300 0.024 0.000 1.266 100 D CA -0.252 53.707 54.000 -0.068 0.000 0.830 100 D CB 1.808 42.358 40.800 -0.416 0.000 1.356 100 D HN 0.572 nan 8.370 nan 0.000 0.437 101 T N -1.167 113.366 114.554 -0.036 0.000 2.701 101 T HA 0.194 4.544 4.350 0.000 0.000 0.303 101 T C 1.840 176.603 174.700 0.104 0.000 1.030 101 T CA -0.610 61.512 62.100 0.037 0.000 1.010 101 T CB 0.419 69.287 68.868 0.001 0.000 1.007 101 T HN 0.147 nan 8.240 nan 0.000 0.532 102 V N 1.939 121.912 119.914 0.099 0.000 2.220 102 V HA -0.221 3.899 4.120 0.000 0.000 0.246 102 V C 3.070 179.191 176.094 0.045 0.000 1.049 102 V CA 1.916 64.260 62.300 0.073 0.000 1.003 102 V CB -0.996 30.812 31.823 -0.025 0.000 0.634 102 V HN 0.859 nan 8.190 nan 0.000 0.444 103 Q N 0.880 120.686 119.800 0.009 0.000 2.096 103 Q HA -0.259 4.081 4.340 0.000 0.000 0.208 103 Q C 2.333 178.339 176.000 0.010 0.000 0.993 103 Q CA 2.292 58.097 55.803 0.004 0.000 0.862 103 Q CB -1.346 27.394 28.738 0.004 0.000 0.915 103 Q HN 0.622 nan 8.270 nan 0.000 0.416 104 A N 1.957 124.765 122.820 -0.020 0.000 1.865 104 A HA -0.238 4.082 4.320 0.000 0.000 0.217 104 A C 2.055 179.628 177.584 -0.017 0.000 1.191 104 A CA 1.775 53.771 52.037 -0.069 0.000 0.623 104 A CB -0.889 18.004 19.000 -0.180 0.000 0.826 104 A HN 0.398 nan 8.150 nan 0.000 0.444 105 H N -0.400 118.718 119.070 0.080 0.000 2.389 105 H HA 0.024 4.581 4.556 0.000 0.000 0.299 105 H C 2.100 177.512 175.328 0.139 0.000 1.081 105 H CA 1.463 57.608 56.048 0.161 0.000 1.345 105 H CB -0.232 29.605 29.762 0.125 0.000 1.393 105 H HN 0.385 nan 8.280 nan 0.000 0.520 106 L N -0.279 121.048 121.223 0.172 0.000 2.072 106 L HA -0.067 4.273 4.340 0.000 0.000 0.205 106 L C 2.848 179.773 176.870 0.091 0.000 1.079 106 L CA 0.862 55.752 54.840 0.084 0.000 0.752 106 L CB -0.673 41.379 42.059 -0.012 0.000 0.906 106 L HN 0.180 nan 8.230 nan 0.000 0.436 107 A N 0.677 123.543 122.820 0.077 0.000 1.873 107 A HA -0.265 4.055 4.320 0.000 0.000 0.218 107 A C 2.566 180.210 177.584 0.100 0.000 1.193 107 A CA 2.164 54.240 52.037 0.065 0.000 0.629 107 A CB -0.782 18.240 19.000 0.037 0.000 0.826 107 A HN 0.413 nan 8.150 nan 0.000 0.447 108 A N -0.827 122.076 122.820 0.139 0.000 1.908 108 A HA -0.077 4.243 4.320 0.000 0.000 0.218 108 A C 2.230 180.005 177.584 0.319 0.000 1.181 108 A CA 1.652 53.810 52.037 0.201 0.000 0.627 108 A CB -0.538 18.615 19.000 0.255 0.000 0.818 108 A HN 0.494 nan 8.150 nan 0.000 0.445 109 L N -0.836 120.576 121.223 0.316 0.000 2.179 109 L HA -0.111 4.229 4.340 0.000 0.000 0.208 109 L C 2.381 179.405 176.870 0.257 0.000 1.096 109 L CA 1.271 56.286 54.840 0.290 0.000 0.779 109 L CB -0.356 41.839 42.059 0.227 0.000 0.922 109 L HN 0.473 nan 8.230 nan 0.000 0.443 110 D N 0.645 121.140 120.400 0.159 0.000 2.106 110 D HA -0.236 4.404 4.640 0.000 0.000 0.191 110 D C 2.153 178.545 176.300 0.154 0.000 0.997 110 D CA 1.704 55.777 54.000 0.122 0.000 0.834 110 D CB -0.108 40.735 40.800 0.072 0.000 0.956 110 D HN 0.249 nan 8.370 nan 0.000 0.448 111 L N -0.277 121.024 121.223 0.130 0.000 2.201 111 L HA -0.091 4.249 4.340 0.000 0.000 0.212 111 L C 2.652 179.568 176.870 0.075 0.000 1.105 111 L CA 0.436 55.337 54.840 0.100 0.000 0.775 111 L CB -0.419 41.691 42.059 0.085 0.000 0.913 111 L HN 0.021 nan 8.230 nan 0.000 0.440 112 V N -1.164 118.797 119.914 0.079 0.000 2.358 112 V HA -0.276 3.844 4.120 0.000 0.000 0.246 112 V C 2.245 178.230 176.094 -0.182 0.000 1.047 112 V CA 1.637 63.875 62.300 -0.104 0.000 1.035 112 V CB -0.689 31.076 31.823 -0.096 0.000 0.658 112 V HN 0.256 nan 8.190 nan 0.000 0.452 113 Y N 0.863 121.135 120.300 -0.048 0.000 2.293 113 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 113 Y C 2.640 178.541 175.900 0.001 0.000 1.137 113 Y CA 1.411 59.508 58.100 -0.005 0.000 1.202 113 Y CB -0.453 38.053 38.460 0.077 0.000 0.990 113 Y HN 0.258 nan 8.280 nan 0.000 0.537 114 N N -0.094 118.689 118.700 0.139 0.000 2.094 114 N HA -0.180 4.560 4.740 0.000 0.000 0.191 114 N C 2.128 177.681 175.510 0.071 0.000 1.023 114 N CA 1.488 54.600 53.050 0.103 0.000 0.857 114 N CB -0.855 37.688 38.487 0.093 0.000 1.013 114 N HN 0.488 nan 8.380 nan 0.000 0.426 115 G N 0.833 109.650 108.800 0.028 0.000 2.459 115 G HA2 -0.201 3.760 3.960 0.000 0.000 0.217 115 G HA3 -0.201 3.760 3.960 0.000 0.000 0.217 115 G C 1.814 176.755 174.900 0.068 0.000 1.183 115 G CA 1.070 46.220 45.100 0.083 0.000 0.776 115 G HN 0.213 nan 8.290 nan 0.000 0.552 116 V N 2.545 122.411 119.914 -0.078 0.000 2.233 116 V HA -0.184 3.937 4.120 0.000 0.000 0.247 116 V C 2.775 178.894 176.094 0.042 0.000 1.050 116 V CA 1.739 63.999 62.300 -0.067 0.000 1.010 116 V CB -0.522 31.148 31.823 -0.255 0.000 0.637 116 V HN 0.584 nan 8.190 nan 0.000 0.444 117 I N -0.422 120.202 120.570 0.089 0.000 2.493 117 I HA -0.169 4.001 4.170 0.000 0.000 0.254 117 I C 2.101 178.272 176.117 0.090 0.000 1.160 117 I CA 1.787 63.159 61.300 0.121 0.000 1.445 117 I CB -1.097 36.999 38.000 0.161 0.000 1.086 117 I HN 0.432 nan 8.210 nan 0.000 0.433 118 E N 1.164 121.414 120.200 0.083 0.000 2.047 118 E HA -0.227 4.123 4.350 0.000 0.000 0.191 118 E C 1.740 178.379 176.600 0.065 0.000 0.987 118 E CA 1.700 58.144 56.400 0.073 0.000 0.799 118 E CB 0.028 29.776 29.700 0.079 0.000 0.752 118 E HN 0.480 nan 8.360 nan 0.000 0.449 119 D N -1.058 119.387 120.400 0.073 0.000 2.178 119 D HA -0.093 4.547 4.640 0.000 0.000 0.202 119 D C 1.690 178.010 176.300 0.033 0.000 0.974 119 D CA 1.199 55.234 54.000 0.059 0.000 0.841 119 D CB 0.098 40.950 40.800 0.088 0.000 0.953 119 D HN 0.071 nan 8.370 nan 0.000 0.478 120 T N -0.543 114.035 114.554 0.040 0.000 2.809 120 T HA 0.003 4.353 4.350 0.000 0.000 0.260 120 T C 1.861 176.586 174.700 0.042 0.000 1.039 120 T CA 0.410 62.531 62.100 0.034 0.000 1.141 120 T CB 0.024 68.931 68.868 0.065 0.000 0.869 120 T HN 0.060 nan 8.240 nan 0.000 0.437 121 R N 1.017 121.548 120.500 0.052 0.000 2.139 121 R HA -0.108 4.232 4.340 0.000 0.000 0.243 121 R C 2.454 178.773 176.300 0.032 0.000 1.145 121 R CA 1.257 57.384 56.100 0.044 0.000 0.976 121 R CB -0.141 30.188 30.300 0.048 0.000 0.866 121 R HN 0.322 nan 8.270 nan 0.000 0.449 122 K N 0.021 120.438 120.400 0.029 0.000 2.044 122 K HA -0.010 4.310 4.320 0.000 0.000 0.204 122 K C 1.999 178.607 176.600 0.013 0.000 1.049 122 K CA 1.184 57.483 56.287 0.020 0.000 0.945 122 K CB 0.149 32.661 32.500 0.020 0.000 0.724 122 K HN -0.018 nan 8.250 nan 0.000 0.440 123 S N 1.229 116.935 115.700 0.010 0.000 2.442 123 S HA -0.108 4.362 4.470 0.000 0.000 0.236 123 S C 1.776 176.383 174.600 0.011 0.000 1.007 123 S CA 0.905 59.107 58.200 0.003 0.000 0.965 123 S CB -0.195 63.000 63.200 -0.008 0.000 0.773 123 S HN 0.245 nan 8.310 nan 0.000 0.504 124 I N 1.056 121.637 120.570 0.019 0.000 2.133 124 I HA -0.177 3.993 4.170 0.000 0.000 0.238 124 I C 2.603 178.730 176.117 0.016 0.000 1.074 124 I CA 1.286 62.599 61.300 0.022 0.000 1.342 124 I CB -0.185 37.832 38.000 0.029 0.000 1.053 124 I HN 0.183 nan 8.210 nan 0.000 0.404 125 E N 0.832 121.041 120.200 0.015 0.000 2.077 125 E HA -0.227 4.123 4.350 0.000 0.000 0.193 125 E C 2.118 178.723 176.600 0.008 0.000 0.989 125 E CA 1.297 57.704 56.400 0.011 0.000 0.800 125 E CB 0.043 29.750 29.700 0.012 0.000 0.746 125 E HN 0.252 nan 8.360 nan 0.000 0.452 126 K N -0.093 120.311 120.400 0.007 0.000 2.074 126 K HA -0.161 4.159 4.320 0.000 0.000 0.209 126 K C 2.074 178.676 176.600 0.004 0.000 1.048 126 K CA 1.232 57.521 56.287 0.004 0.000 0.926 126 K CB -0.209 32.292 32.500 0.001 0.000 0.713 126 K HN 0.176 nan 8.250 nan 0.000 0.444 127 L N 0.650 121.876 121.223 0.006 0.000 2.291 127 L HA -0.136 4.204 4.340 0.000 0.000 0.214 127 L C 2.401 179.275 176.870 0.007 0.000 1.120 127 L CA 0.625 55.469 54.840 0.007 0.000 0.799 127 L CB -0.284 41.781 42.059 0.010 0.000 0.925 127 L HN 0.183 nan 8.230 nan 0.000 0.446 128 E N 1.035 121.239 120.200 0.007 0.000 2.086 128 E HA -0.270 4.080 4.350 0.000 0.000 0.200 128 E C 1.405 178.008 176.600 0.005 0.000 1.012 128 E CA 2.248 58.653 56.400 0.007 0.000 0.812 128 E CB -0.017 29.687 29.700 0.007 0.000 0.743 128 E HN 0.485 nan 8.360 nan 0.000 0.453 129 D N -0.537 119.866 120.400 0.004 0.000 2.178 129 D HA 0.011 4.651 4.640 0.000 0.000 0.217 129 D C 1.970 178.272 176.300 0.003 0.000 0.992 129 D CA 1.734 55.736 54.000 0.003 0.000 0.895 129 D CB -0.290 40.511 40.800 0.002 0.000 1.031 129 D HN 0.221 nan 8.370 nan 0.000 0.453 130 L N -0.234 120.991 121.223 0.003 0.000 2.021 130 L HA -0.174 4.166 4.340 0.000 0.000 0.241 130 L C 0.725 177.597 176.870 0.003 0.000 1.101 130 L CA 1.426 56.268 54.840 0.002 0.000 0.830 130 L CB -0.960 41.100 42.059 0.002 0.000 0.924 130 L HN 0.096 nan 8.230 nan 0.000 0.444 131 D N -1.426 118.977 120.400 0.005 0.000 2.469 131 D HA 0.365 5.005 4.640 0.000 0.000 0.251 131 D C 0.536 176.840 176.300 0.007 0.000 1.173 131 D CA -0.455 53.549 54.000 0.006 0.000 0.882 131 D CB 1.387 42.191 40.800 0.007 0.000 1.129 131 D HN 0.136 nan 8.370 nan 0.000 0.549 132 L N 2.930 124.156 121.223 0.006 0.000 2.012 132 L HA -0.147 4.193 4.340 0.000 0.000 0.210 132 L C 2.442 179.316 176.870 0.007 0.000 1.073 132 L CA 0.996 55.840 54.840 0.006 0.000 0.748 132 L CB -0.388 41.674 42.059 0.004 0.000 0.891 132 L HN 0.393 nan 8.230 nan 0.000 0.431 133 V N -0.813 119.105 119.914 0.006 0.000 2.250 133 V HA -0.372 3.748 4.120 0.000 0.000 0.250 133 V C 2.541 178.642 176.094 0.012 0.000 1.060 133 V CA 2.318 64.621 62.300 0.006 0.000 1.030 133 V CB -0.646 31.180 31.823 0.006 0.000 0.643 133 V HN 0.443 nan 8.190 nan 0.000 0.445 134 S N -1.262 114.448 115.700 0.017 0.000 2.402 134 S HA -0.257 4.213 4.470 0.000 0.000 0.229 134 S C 1.936 176.554 174.600 0.030 0.000 1.021 134 S CA 1.534 59.750 58.200 0.027 0.000 0.974 134 S CB -0.335 62.880 63.200 0.024 0.000 0.800 134 S HN 0.686 nan 8.310 nan 0.000 0.484 135 Q N 1.137 120.950 119.800 0.021 0.000 2.077 135 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 135 Q C 1.782 177.797 176.000 0.024 0.000 0.989 135 Q CA 2.037 57.853 55.803 0.022 0.000 0.853 135 Q CB -0.282 28.465 28.738 0.015 0.000 0.907 135 Q HN 0.488 nan 8.270 nan 0.000 0.418 136 D N -0.333 120.075 120.400 0.013 0.000 2.144 136 D HA -0.181 4.459 4.640 0.000 0.000 0.199 136 D C 1.899 178.193 176.300 -0.010 0.000 0.984 136 D CA 0.812 54.812 54.000 0.001 0.000 0.834 136 D CB -0.165 40.630 40.800 -0.009 0.000 0.955 136 D HN 0.237 nan 8.370 nan 0.000 0.465 137 L N 0.160 121.387 121.223 0.006 0.000 1.951 137 L HA -0.196 4.144 4.340 0.000 0.000 0.222 137 L C 2.194 179.141 176.870 0.128 0.000 1.078 137 L CA 1.807 56.656 54.840 0.015 0.000 0.778 137 L CB -1.139 40.978 42.059 0.097 0.000 0.893 137 L HN 0.164 nan 8.230 nan 0.000 0.436 138 L N -0.924 120.424 121.223 0.209 0.000 2.083 138 L HA -0.220 4.120 4.340 0.000 0.000 0.209 138 L C 2.427 179.377 176.870 0.133 0.000 1.083 138 L CA 1.542 56.517 54.840 0.225 0.000 0.752 138 L CB -0.626 41.498 42.059 0.107 0.000 0.899 138 L HN 0.286 nan 8.230 nan 0.000 0.433 139 I N -0.681 119.929 120.570 0.066 0.000 2.163 139 I HA -0.378 3.792 4.170 0.000 0.000 0.243 139 I C 2.664 178.796 176.117 0.025 0.000 1.085 139 I CA 1.283 62.608 61.300 0.042 0.000 1.347 139 I CB -0.479 37.533 38.000 0.020 0.000 1.044 139 I HN 0.287 nan 8.210 nan 0.000 0.408 140 A N 0.257 123.056 122.820 -0.035 0.000 1.841 140 A HA -0.308 4.012 4.320 0.000 0.000 0.216 140 A C 2.060 179.599 177.584 -0.074 0.000 1.199 140 A CA 2.153 54.132 52.037 -0.096 0.000 0.621 140 A CB -1.369 17.500 19.000 -0.219 0.000 0.835 140 A HN 0.465 nan 8.150 nan 0.000 0.445 141 H N -0.525 118.421 119.070 -0.207 0.000 2.325 141 H HA -0.156 4.400 4.556 0.000 0.000 0.293 141 H C 2.450 177.838 175.328 0.101 0.000 1.106 141 H CA 1.895 57.760 56.048 -0.305 0.000 1.247 141 H CB -0.129 29.390 29.762 -0.405 0.000 1.359 141 H HN 0.560 nan 8.280 nan 0.000 0.488 142 A N 0.432 123.384 122.820 0.220 0.000 1.902 142 A HA -0.144 4.176 4.320 0.000 0.000 0.217 142 A C 2.732 180.415 177.584 0.166 0.000 1.181 142 A CA 1.592 53.745 52.037 0.194 0.000 0.623 142 A CB -1.297 17.782 19.000 0.131 0.000 0.818 142 A HN 0.538 nan 8.150 nan 0.000 0.443 143 G N -0.737 108.133 108.800 0.117 0.000 2.440 143 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 143 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 143 G C 1.501 176.464 174.900 0.105 0.000 1.154 143 G CA 1.450 46.600 45.100 0.082 0.000 0.767 143 G HN 0.523 nan 8.290 nan 0.000 0.552 144 E N -0.070 120.231 120.200 0.169 0.000 2.158 144 E HA 0.133 4.483 4.350 0.000 0.000 0.191 144 E C 2.587 179.306 176.600 0.199 0.000 0.982 144 E CA 0.252 56.756 56.400 0.173 0.000 0.823 144 E CB -0.242 29.617 29.700 0.266 0.000 0.766 144 E HN 0.436 nan 8.360 nan 0.000 0.468 145 L N 0.113 121.517 121.223 0.301 0.000 2.072 145 L HA -0.110 4.231 4.340 0.000 0.000 0.205 145 L C 2.281 179.340 176.870 0.315 0.000 1.079 145 L CA 1.290 56.366 54.840 0.394 0.000 0.752 145 L CB -0.238 42.086 42.059 0.442 0.000 0.906 145 L HN 0.112 nan 8.230 nan 0.000 0.436 146 E N 0.054 120.381 120.200 0.212 0.000 2.051 146 E HA -0.286 4.064 4.350 0.000 0.000 0.192 146 E C 2.144 178.778 176.600 0.058 0.000 0.991 146 E CA 1.400 57.881 56.400 0.136 0.000 0.799 146 E CB -0.022 29.736 29.700 0.097 0.000 0.748 146 E HN 0.246 nan 8.360 nan 0.000 0.449 147 K N 0.119 120.524 120.400 0.009 0.000 2.044 147 K HA -0.239 4.081 4.320 0.000 0.000 0.210 147 K C 2.015 178.406 176.600 -0.348 0.000 1.049 147 K CA 1.635 57.844 56.287 -0.129 0.000 0.927 147 K CB -0.295 32.104 32.500 -0.168 0.000 0.713 147 K HN 0.084 nan 8.250 nan 0.000 0.443 148 F N 2.039 121.755 119.950 -0.391 0.000 2.171 148 F HA -0.205 4.322 4.527 0.000 0.000 0.300 148 F C 2.525 178.096 175.800 -0.382 0.000 1.090 148 F CA 1.941 59.687 58.000 -0.423 0.000 1.293 148 F CB -0.414 38.396 39.000 -0.316 0.000 1.013 148 F HN 0.227 nan 8.300 nan 0.000 0.486 149 Q N -0.866 118.691 119.800 -0.405 0.000 2.096 149 Q HA -0.301 4.039 4.340 0.000 0.000 0.204 149 Q C 2.211 178.084 176.000 -0.212 0.000 0.982 149 Q CA 2.149 57.730 55.803 -0.371 0.000 0.850 149 Q CB -0.816 27.876 28.738 -0.077 0.000 0.901 149 Q HN 0.617 nan 8.270 nan 0.000 0.422 150 W N 0.429 121.575 121.300 -0.256 0.000 2.350 150 W HA -0.182 4.478 4.660 0.000 0.000 0.289 150 W C 1.233 177.710 176.519 -0.071 0.000 1.215 150 W CA 1.429 58.680 57.345 -0.156 0.000 1.236 150 W CB -0.562 28.812 29.460 -0.144 0.000 1.130 150 W HN 0.193 nan 8.180 nan 0.000 0.541 151 F N -1.015 118.544 119.950 -0.651 0.000 2.113 151 F HA -0.242 4.285 4.527 0.000 0.000 0.297 151 F C 2.528 177.923 175.800 -0.675 0.000 1.103 151 F CA 1.083 58.559 58.000 -0.873 0.000 1.248 151 F CB -1.081 37.527 39.000 -0.653 0.000 0.999 151 F HN -0.219 nan 8.300 nan 0.000 0.475 152 V N 0.901 120.544 119.914 -0.452 0.000 2.343 152 V HA -0.271 3.849 4.120 0.000 0.000 0.247 152 V C 2.267 178.272 176.094 -0.149 0.000 1.051 152 V CA 1.824 63.955 62.300 -0.283 0.000 1.036 152 V CB -0.391 31.187 31.823 -0.409 0.000 0.654 152 V HN 0.245 nan 8.190 nan 0.000 0.451 153 R N 0.241 120.630 120.500 -0.184 0.000 2.073 153 R HA -0.065 4.275 4.340 0.000 0.000 0.234 153 R C 2.427 178.659 176.300 -0.113 0.000 1.134 153 R CA 1.487 57.537 56.100 -0.083 0.000 0.952 153 R CB -0.782 29.517 30.300 -0.002 0.000 0.850 153 R HN 0.596 nan 8.270 nan 0.000 0.433 154 A N 0.403 123.044 122.820 -0.298 0.000 2.131 154 A HA -0.206 4.114 4.320 0.000 0.000 0.220 154 A C 1.472 178.894 177.584 -0.270 0.000 1.158 154 A CA 1.451 53.295 52.037 -0.321 0.000 0.665 154 A CB -0.702 17.902 19.000 -0.660 0.000 0.795 154 A HN 0.414 nan 8.150 nan 0.000 0.460 155 H N -0.732 118.218 119.070 -0.201 0.000 2.491 155 H HA 0.105 4.661 4.556 0.000 0.000 0.290 155 H C 0.319 175.601 175.328 -0.078 0.000 1.050 155 H CA 1.153 57.118 56.048 -0.139 0.000 1.309 155 H CB 0.078 29.756 29.762 -0.139 0.000 1.392 155 H HN 0.428 nan 8.280 nan 0.000 0.554 156 L N 0.409 121.661 121.223 0.049 0.000 2.490 156 L HA 0.523 4.863 4.340 0.000 0.000 0.256 156 L C -1.109 175.773 176.870 0.019 0.000 1.089 156 L CA -0.677 54.183 54.840 0.033 0.000 0.916 156 L CB 0.792 42.872 42.059 0.035 0.000 1.188 156 L HN 0.250 nan 8.230 nan 0.000 0.476 157 E N 0.612 120.821 120.200 0.014 0.000 2.382 157 E HA 0.449 4.799 4.350 0.000 0.000 0.280 157 E C -0.876 175.735 176.600 0.020 0.000 1.161 157 E CA -0.357 56.056 56.400 0.022 0.000 0.905 157 E CB 1.318 31.038 29.700 0.034 0.000 1.268 157 E HN 0.107 nan 8.360 nan 0.000 0.426 158 S N -0.316 115.398 115.700 0.024 0.000 3.916 158 S HA 0.411 4.881 4.470 0.000 0.000 0.231 158 S C 1.068 175.683 174.600 0.024 0.000 1.161 158 S CA 0.914 59.127 58.200 0.021 0.000 0.938 158 S CB -0.248 62.961 63.200 0.016 0.000 1.170 158 S HN 0.771 nan 8.310 nan 0.000 0.508 159 A N 0.299 123.133 122.820 0.023 0.000 1.920 159 A HA 0.664 4.984 4.320 0.000 0.000 0.209 159 A C 1.372 178.972 177.584 0.025 0.000 1.229 159 A CA 1.054 53.104 52.037 0.021 0.000 0.671 159 A CB -0.180 18.830 19.000 0.017 0.000 0.886 159 A HN 1.146 nan 8.150 nan 0.000 0.461 160 G N -0.749 108.068 108.800 0.028 0.000 5.609 160 G HA2 0.447 4.407 3.960 0.000 0.000 0.195 160 G HA3 0.447 4.407 3.960 0.000 0.000 0.195 160 G C 0.447 175.368 174.900 0.035 0.000 0.749 160 G CA 0.339 45.460 45.100 0.034 0.000 0.662 160 G HN 0.723 nan 8.290 nan 0.000 0.288 161 G N 0.000 108.820 108.800 0.033 0.000 5.446 161 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 161 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 161 G CA 0.000 45.118 45.100 0.030 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925