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 3kyj_1_A DATA FIRST_RESID 8 DATA SEQUENCE MDEIWALYAD DGAQALDAME ASLLALQAGE DAAAHVGPLF RAVHTFKGNS DATA SEQUENCE RVLGLSVVES RAHLCEDLIG LVRDAGVPMD GEIVEILLFA SDTLRAMLEE DATA SEQUENCE TAASRADVEG TGSEALMDQL RSKIARCSR 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.432 176.300 0.219 0.000 1.140 8 M CA 0.000 55.385 55.300 0.141 0.000 0.988 8 M CB 0.000 32.723 32.600 0.204 0.000 1.302 9 D N 1.592 122.083 120.400 0.152 0.000 2.123 9 D HA -0.185 4.462 4.640 0.012 0.000 0.196 9 D C 1.710 178.097 176.300 0.144 0.000 0.992 9 D CA 1.764 55.854 54.000 0.151 0.000 0.833 9 D CB 0.076 40.928 40.800 0.085 0.000 0.954 9 D HN 0.601 nan 8.370 nan 0.000 0.455 10 E N 0.250 120.502 120.200 0.087 0.000 2.072 10 E HA -0.130 4.227 4.350 0.012 0.000 0.191 10 E C 2.299 178.922 176.600 0.038 0.000 0.985 10 E CA 0.389 56.823 56.400 0.056 0.000 0.801 10 E CB -0.096 29.620 29.700 0.027 0.000 0.750 10 E HN 0.243 nan 8.360 nan 0.000 0.452 11 I N -0.441 120.125 120.570 -0.006 0.000 2.439 11 I HA -0.192 3.985 4.170 0.012 0.000 0.251 11 I C 1.479 177.503 176.117 -0.154 0.000 1.139 11 I CA 0.893 62.120 61.300 -0.122 0.000 1.438 11 I CB -0.015 37.847 38.000 -0.231 0.000 1.085 11 I HN 0.273 nan 8.210 nan 0.000 0.427 12 W N 0.602 121.914 121.300 0.019 0.000 2.388 12 W HA -0.095 4.574 4.660 0.015 0.000 0.294 12 W C 2.638 179.221 176.519 0.106 0.000 1.212 12 W CA 1.242 58.618 57.345 0.053 0.000 1.271 12 W CB -0.372 29.096 29.460 0.014 0.000 1.126 12 W HN 0.141 nan 8.180 nan 0.000 0.535 13 A N -0.081 122.892 122.820 0.255 0.000 1.902 13 A HA -0.198 4.129 4.320 0.012 0.000 0.217 13 A C 1.899 179.552 177.584 0.116 0.000 1.181 13 A CA 1.662 53.798 52.037 0.164 0.000 0.623 13 A CB -0.992 18.073 19.000 0.109 0.000 0.818 13 A HN 0.272 nan 8.150 nan 0.000 0.443 14 L N -1.632 119.639 121.223 0.079 0.000 2.093 14 L HA -0.108 4.239 4.340 0.012 0.000 0.208 14 L C 2.283 179.179 176.870 0.042 0.000 1.085 14 L CA 2.225 57.087 54.840 0.037 0.000 0.755 14 L CB -0.882 41.177 42.059 0.001 0.000 0.904 14 L HN 0.534 nan 8.230 nan 0.000 0.435 15 Y N 0.263 120.512 120.300 -0.085 0.000 2.165 15 Y HA -0.266 4.290 4.550 0.011 0.000 0.286 15 Y C 2.322 178.210 175.900 -0.019 0.000 1.155 15 Y CA 1.982 60.013 58.100 -0.116 0.000 1.164 15 Y CB -0.598 37.739 38.460 -0.205 0.000 0.978 15 Y HN 0.233 nan 8.280 nan 0.000 0.513 16 A N -0.402 122.431 122.820 0.021 0.000 1.898 16 A HA -0.157 4.170 4.320 0.012 0.000 0.216 16 A C 1.996 179.546 177.584 -0.057 0.000 1.181 16 A CA 1.860 53.867 52.037 -0.050 0.000 0.620 16 A CB -0.934 18.127 19.000 0.103 0.000 0.819 16 A HN 0.562 nan 8.150 nan 0.000 0.442 17 D N -0.312 120.081 120.400 -0.013 0.000 2.091 17 D HA -0.141 4.506 4.640 0.012 0.000 0.199 17 D C 1.600 177.885 176.300 -0.024 0.000 0.980 17 D CA 1.567 55.563 54.000 -0.007 0.000 0.831 17 D CB -0.363 40.443 40.800 0.011 0.000 0.987 17 D HN 0.401 nan 8.370 nan 0.000 0.460 18 D N -1.110 119.266 120.400 -0.039 0.000 2.144 18 D HA -0.051 4.596 4.640 0.012 0.000 0.199 18 D C 2.031 178.305 176.300 -0.043 0.000 0.984 18 D CA 1.560 55.538 54.000 -0.038 0.000 0.834 18 D CB -0.356 40.417 40.800 -0.046 0.000 0.955 18 D HN 0.294 nan 8.370 nan 0.000 0.465 19 G N 0.018 108.746 108.800 -0.120 0.000 2.402 19 G HA2 -0.189 3.778 3.960 0.012 0.000 0.216 19 G HA3 -0.189 3.778 3.960 0.012 0.000 0.216 19 G C 1.653 176.603 174.900 0.083 0.000 1.162 19 G CA 0.835 45.908 45.100 -0.044 0.000 0.777 19 G HN 0.374 nan 8.290 nan 0.000 0.539 20 A N 0.044 122.869 122.820 0.008 0.000 1.902 20 A HA -0.048 4.279 4.320 0.012 0.000 0.217 20 A C 2.403 179.996 177.584 0.015 0.000 1.181 20 A CA 1.819 53.864 52.037 0.013 0.000 0.623 20 A CB -0.327 18.674 19.000 0.002 0.000 0.818 20 A HN 0.306 nan 8.150 nan 0.000 0.443 21 Q N -0.372 119.438 119.800 0.016 0.000 2.084 21 Q HA -0.134 4.212 4.340 0.012 0.000 0.202 21 Q C 2.446 178.463 176.000 0.029 0.000 0.978 21 Q CA 1.699 57.513 55.803 0.019 0.000 0.844 21 Q CB -0.774 27.974 28.738 0.017 0.000 0.898 21 Q HN 0.655 nan 8.270 nan 0.000 0.426 22 A N 0.867 123.719 122.820 0.054 0.000 1.902 22 A HA -0.116 4.211 4.320 0.012 0.000 0.217 22 A C 2.255 179.851 177.584 0.021 0.000 1.181 22 A CA 1.059 53.138 52.037 0.070 0.000 0.623 22 A CB -0.700 18.390 19.000 0.150 0.000 0.818 22 A HN 0.310 nan 8.150 nan 0.000 0.443 23 L N -0.567 120.651 121.223 -0.008 0.000 2.141 23 L HA -0.161 4.186 4.340 0.012 0.000 0.209 23 L C 1.945 178.780 176.870 -0.059 0.000 1.094 23 L CA 1.158 55.935 54.840 -0.105 0.000 0.763 23 L CB -0.681 41.278 42.059 -0.168 0.000 0.908 23 L HN 0.291 nan 8.230 nan 0.000 0.437 24 D N 0.478 120.864 120.400 -0.024 0.000 2.117 24 D HA -0.157 4.490 4.640 0.012 0.000 0.197 24 D C 2.235 178.531 176.300 -0.005 0.000 0.987 24 D CA 1.545 55.537 54.000 -0.013 0.000 0.829 24 D CB 0.040 40.840 40.800 -0.001 0.000 0.961 24 D HN 0.300 nan 8.370 nan 0.000 0.460 25 A N 0.697 123.521 122.820 0.006 0.000 1.930 25 A HA -0.114 4.213 4.320 0.012 0.000 0.217 25 A C 2.171 179.764 177.584 0.015 0.000 1.175 25 A CA 1.346 53.396 52.037 0.022 0.000 0.627 25 A CB -0.555 18.467 19.000 0.036 0.000 0.815 25 A HN 0.224 nan 8.150 nan 0.000 0.443 26 M N -0.585 119.008 119.600 -0.011 0.000 2.067 26 M HA -0.201 4.286 4.480 0.012 0.000 0.260 26 M C 2.127 178.406 176.300 -0.034 0.000 1.069 26 M CA 2.432 57.715 55.300 -0.028 0.000 1.117 26 M CB -0.261 32.291 32.600 -0.080 0.000 1.334 26 M HN 0.598 nan 8.290 nan 0.000 0.407 27 E N -0.152 120.022 120.200 -0.044 0.000 2.077 27 E HA -0.195 4.162 4.350 0.012 0.000 0.193 27 E C 1.828 178.407 176.600 -0.035 0.000 0.989 27 E CA 1.285 57.660 56.400 -0.041 0.000 0.800 27 E CB -0.102 29.574 29.700 -0.040 0.000 0.746 27 E HN 0.649 nan 8.360 nan 0.000 0.452 28 A N 0.493 123.301 122.820 -0.020 0.000 1.902 28 A HA -0.176 4.151 4.320 0.012 0.000 0.217 28 A C 2.364 179.917 177.584 -0.051 0.000 1.181 28 A CA 1.885 53.912 52.037 -0.018 0.000 0.623 28 A CB -0.555 18.454 19.000 0.014 0.000 0.818 28 A HN 0.272 nan 8.150 nan 0.000 0.443 29 S N -0.115 115.572 115.700 -0.021 0.000 2.368 29 S HA -0.077 4.400 4.470 0.012 0.000 0.225 29 S C 1.819 176.307 174.600 -0.187 0.000 1.030 29 S CA 1.447 59.608 58.200 -0.065 0.000 0.999 29 S CB -0.441 62.814 63.200 0.091 0.000 0.844 29 S HN 0.502 nan 8.310 nan 0.000 0.459 30 L N 0.918 122.086 121.223 -0.093 0.000 2.093 30 L HA -0.041 4.306 4.340 0.012 0.000 0.208 30 L C 2.205 179.015 176.870 -0.100 0.000 1.085 30 L CA 0.943 55.734 54.840 -0.081 0.000 0.755 30 L CB -0.516 41.517 42.059 -0.043 0.000 0.904 30 L HN 0.278 nan 8.230 nan 0.000 0.435 31 L N -0.540 120.626 121.223 -0.095 0.000 2.093 31 L HA -0.149 4.198 4.340 0.012 0.000 0.208 31 L C 2.862 179.661 176.870 -0.120 0.000 1.085 31 L CA 0.949 55.739 54.840 -0.082 0.000 0.755 31 L CB -0.680 41.346 42.059 -0.056 0.000 0.904 31 L HN 0.229 nan 8.230 nan 0.000 0.435 32 A N 0.237 122.932 122.820 -0.210 0.000 1.902 32 A HA -0.160 4.167 4.320 0.012 0.000 0.217 32 A C 2.243 179.669 177.584 -0.263 0.000 1.181 32 A CA 1.372 53.237 52.037 -0.286 0.000 0.623 32 A CB -0.617 18.037 19.000 -0.577 0.000 0.818 32 A HN 0.353 nan 8.150 nan 0.000 0.443 33 L N -1.127 119.927 121.223 -0.281 0.000 2.056 33 L HA -0.215 4.132 4.340 0.012 0.000 0.207 33 L C 2.855 179.682 176.870 -0.071 0.000 1.078 33 L CA 1.701 56.459 54.840 -0.136 0.000 0.749 33 L CB -0.477 41.526 42.059 -0.093 0.000 0.901 33 L HN 0.547 nan 8.230 nan 0.000 0.433 34 Q N 0.025 119.782 119.800 -0.070 0.000 2.226 34 Q HA -0.170 4.177 4.340 0.012 0.000 0.204 34 Q C 1.992 177.971 176.000 -0.034 0.000 0.975 34 Q CA 1.396 57.174 55.803 -0.042 0.000 0.866 34 Q CB 0.018 28.733 28.738 -0.038 0.000 0.915 34 Q HN 0.527 nan 8.270 nan 0.000 0.440 35 A N -0.774 122.020 122.820 -0.043 0.000 2.238 35 A HA 0.294 4.621 4.320 0.012 0.000 0.208 35 A C 1.303 178.878 177.584 -0.015 0.000 1.177 35 A CA 0.791 52.812 52.037 -0.027 0.000 0.804 35 A CB -0.137 18.846 19.000 -0.028 0.000 0.823 35 A HN 0.556 nan 8.150 nan 0.000 0.482 36 G N -0.703 108.088 108.800 -0.015 0.000 2.148 36 G HA2 -0.172 3.795 3.960 0.012 0.000 0.203 36 G HA3 -0.172 3.795 3.960 0.012 0.000 0.203 36 G C -0.175 174.737 174.900 0.019 0.000 0.993 36 G CA 0.103 45.204 45.100 0.002 0.000 0.661 36 G HN 0.573 nan 8.290 nan 0.000 0.518 37 E N 0.392 120.607 120.200 0.025 0.000 2.371 37 E HA 0.299 4.656 4.350 0.012 0.000 0.257 37 E C -0.436 176.233 176.600 0.115 0.000 1.134 37 E CA -0.542 55.911 56.400 0.088 0.000 0.919 37 E CB 0.910 30.709 29.700 0.166 0.000 1.025 37 E HN 0.251 nan 8.360 nan 0.000 0.438 38 D N 0.132 120.614 120.400 0.136 0.000 2.304 38 D HA 0.095 4.742 4.640 0.012 0.000 0.250 38 D C 0.568 176.957 176.300 0.149 0.000 1.107 38 D CA -0.038 54.023 54.000 0.102 0.000 0.885 38 D CB 1.541 42.374 40.800 0.054 0.000 1.192 38 D HN 0.489 nan 8.370 nan 0.000 0.436 39 A N 3.890 126.771 122.820 0.101 0.000 1.986 39 A HA -0.205 4.122 4.320 0.012 0.000 0.220 39 A C 2.084 179.707 177.584 0.064 0.000 1.171 39 A CA 2.166 54.261 52.037 0.098 0.000 0.640 39 A CB -0.531 18.504 19.000 0.058 0.000 0.811 39 A HN 0.686 nan 8.150 nan 0.000 0.451 40 A N -0.463 122.373 122.820 0.028 0.000 1.978 40 A HA 0.137 4.464 4.320 0.012 0.000 0.220 40 A C 2.351 179.905 177.584 -0.051 0.000 1.170 40 A CA 2.035 54.066 52.037 -0.009 0.000 0.636 40 A CB -0.735 18.257 19.000 -0.014 0.000 0.810 40 A HN 1.148 nan 8.150 nan 0.000 0.448 41 A N -2.613 120.143 122.820 -0.107 0.000 2.132 41 A HA 0.085 4.412 4.320 0.012 0.000 0.213 41 A C 1.768 179.077 177.584 -0.459 0.000 1.154 41 A CA 1.037 52.892 52.037 -0.302 0.000 0.753 41 A CB -0.340 18.402 19.000 -0.430 0.000 0.826 41 A HN 0.630 nan 8.150 nan 0.000 0.469 42 H N -1.635 117.444 119.070 0.016 0.000 3.205 42 H HA 0.059 4.624 4.556 0.015 0.000 0.252 42 H C 2.141 177.491 175.328 0.036 0.000 1.015 42 H CA 1.261 57.323 56.048 0.024 0.000 1.192 42 H CB 0.129 29.902 29.762 0.019 0.000 1.474 42 H HN 0.374 nan 8.280 nan 0.000 0.484 43 V N -0.702 119.285 119.914 0.122 0.000 2.427 43 V HA 0.001 4.128 4.120 0.012 0.000 0.248 43 V C 2.360 178.522 176.094 0.113 0.000 1.051 43 V CA 1.972 64.337 62.300 0.107 0.000 1.048 43 V CB -1.209 30.653 31.823 0.066 0.000 0.666 43 V HN 0.272 nan 8.190 nan 0.000 0.456 44 G N 0.961 109.799 108.800 0.065 0.000 2.433 44 G HA2 -0.114 3.853 3.960 0.012 0.000 0.216 44 G HA3 -0.114 3.853 3.960 0.012 0.000 0.216 44 G C 0.031 175.005 174.900 0.123 0.000 1.186 44 G CA 1.269 46.408 45.100 0.065 0.000 0.779 44 G HN 0.589 nan 8.290 nan 0.000 0.543 45 P HA -0.074 nan 4.420 nan 0.000 0.216 45 P C 2.033 179.409 177.300 0.128 0.000 1.150 45 P CA 0.559 63.723 63.100 0.106 0.000 0.837 45 P CB -0.092 31.665 31.700 0.095 0.000 0.786 46 L N -1.407 119.899 121.223 0.140 0.000 2.017 46 L HA -0.112 4.235 4.340 0.012 0.000 0.208 46 L C 2.259 179.204 176.870 0.125 0.000 1.073 46 L CA 1.740 56.648 54.840 0.114 0.000 0.745 46 L CB -1.519 40.606 42.059 0.110 0.000 0.894 46 L HN -0.141 nan 8.230 nan 0.000 0.432 47 F N 0.415 120.389 119.950 0.040 0.000 2.095 47 F HA -0.239 4.289 4.527 0.003 0.000 0.298 47 F C 2.592 178.439 175.800 0.077 0.000 1.104 47 F CA 1.819 59.845 58.000 0.043 0.000 1.232 47 F CB -0.195 38.811 39.000 0.011 0.000 0.987 47 F HN 0.015 nan 8.300 nan 0.000 0.475 48 R N 0.073 120.758 120.500 0.308 0.000 2.096 48 R HA -0.147 4.200 4.340 0.012 0.000 0.235 48 R C 2.430 178.810 176.300 0.133 0.000 1.127 48 R CA 1.160 57.401 56.100 0.236 0.000 0.968 48 R CB -0.852 29.565 30.300 0.194 0.000 0.861 48 R HN 0.415 nan 8.270 nan 0.000 0.440 49 A N 0.654 123.528 122.820 0.090 0.000 1.877 49 A HA -0.109 4.218 4.320 0.012 0.000 0.216 49 A C 2.350 179.964 177.584 0.050 0.000 1.186 49 A CA 1.370 53.445 52.037 0.064 0.000 0.620 49 A CB -0.495 18.530 19.000 0.041 0.000 0.822 49 A HN 0.115 nan 8.150 nan 0.000 0.443 50 V N -0.613 119.293 119.914 -0.013 0.000 2.358 50 V HA -0.244 3.883 4.120 0.012 0.000 0.246 50 V C 2.459 178.543 176.094 -0.017 0.000 1.047 50 V CA 2.422 64.699 62.300 -0.040 0.000 1.035 50 V CB -0.984 30.764 31.823 -0.126 0.000 0.658 50 V HN 0.825 nan 8.190 nan 0.000 0.452 51 H N 0.479 119.419 119.070 -0.216 0.000 2.353 51 H HA -0.143 4.418 4.556 0.008 0.000 0.300 51 H C 2.364 177.677 175.328 -0.025 0.000 1.090 51 H CA 2.292 58.234 56.048 -0.178 0.000 1.327 51 H CB -0.246 29.379 29.762 -0.228 0.000 1.383 51 H HN 0.340 nan 8.280 nan 0.000 0.508 52 T N -0.028 114.535 114.554 0.016 0.000 2.708 52 T HA -0.168 4.189 4.350 0.012 0.000 0.266 52 T C 1.720 176.404 174.700 -0.027 0.000 1.037 52 T CA 1.405 63.496 62.100 -0.015 0.000 1.146 52 T CB -0.615 68.284 68.868 0.053 0.000 0.865 52 T HN 0.314 nan 8.240 nan 0.000 0.435 53 F N 1.967 121.864 119.950 -0.088 0.000 2.126 53 F HA -0.066 4.465 4.527 0.008 0.000 0.299 53 F C 2.381 178.140 175.800 -0.069 0.000 1.096 53 F CA 1.518 59.471 58.000 -0.079 0.000 1.255 53 F CB -0.129 38.826 39.000 -0.075 0.000 0.997 53 F HN -0.027 nan 8.300 nan 0.000 0.479 54 K N -0.011 120.429 120.400 0.066 0.000 2.009 54 K HA -0.151 4.176 4.320 0.012 0.000 0.210 54 K C 2.344 178.859 176.600 -0.143 0.000 1.049 54 K CA 1.598 57.873 56.287 -0.020 0.000 0.929 54 K CB -0.949 31.541 32.500 -0.017 0.000 0.714 54 K HN 0.393 nan 8.250 nan 0.000 0.440 55 G N 0.829 109.493 108.800 -0.226 0.000 2.422 55 G HA2 -0.257 3.710 3.960 0.012 0.000 0.218 55 G HA3 -0.257 3.710 3.960 0.012 0.000 0.218 55 G C 1.257 176.054 174.900 -0.171 0.000 1.146 55 G CA 0.843 45.813 45.100 -0.216 0.000 0.769 55 G HN 0.314 nan 8.290 nan 0.000 0.547 56 N N 1.002 119.591 118.700 -0.184 0.000 2.120 56 N HA -0.070 4.677 4.740 0.012 0.000 0.188 56 N C 2.543 177.968 175.510 -0.141 0.000 1.024 56 N CA 1.394 54.349 53.050 -0.159 0.000 0.852 56 N CB -0.411 37.955 38.487 -0.202 0.000 1.003 56 N HN 0.242 nan 8.380 nan 0.000 0.424 57 S N 0.449 116.043 115.700 -0.177 0.000 2.383 57 S HA -0.080 4.397 4.470 0.012 0.000 0.227 57 S C 1.857 176.370 174.600 -0.145 0.000 1.026 57 S CA 0.615 58.738 58.200 -0.129 0.000 0.981 57 S CB -0.006 63.131 63.200 -0.105 0.000 0.818 57 S HN 0.360 nan 8.310 nan 0.000 0.472 58 R N 1.241 121.662 120.500 -0.131 0.000 2.081 58 R HA -0.069 4.278 4.340 0.012 0.000 0.235 58 R C 2.006 178.225 176.300 -0.135 0.000 1.131 58 R CA 1.205 57.234 56.100 -0.118 0.000 0.960 58 R CB -0.494 29.741 30.300 -0.108 0.000 0.856 58 R HN 0.247 nan 8.270 nan 0.000 0.436 59 V N 1.387 121.206 119.914 -0.157 0.000 2.324 59 V HA -0.253 3.874 4.120 0.012 0.000 0.250 59 V C 2.070 178.035 176.094 -0.216 0.000 1.060 59 V CA 1.703 63.901 62.300 -0.170 0.000 1.042 59 V CB -0.270 31.447 31.823 -0.177 0.000 0.650 59 V HN 0.382 nan 8.190 nan 0.000 0.450 60 L N -0.076 120.970 121.223 -0.295 0.000 2.611 60 L HA 0.318 4.665 4.340 0.012 0.000 0.229 60 L C 1.565 178.315 176.870 -0.201 0.000 1.137 60 L CA 0.677 55.297 54.840 -0.367 0.000 0.901 60 L CB -0.332 41.281 42.059 -0.743 0.000 1.098 60 L HN 0.548 nan 8.230 nan 0.000 0.456 61 G N 1.003 109.717 108.800 -0.143 0.000 2.176 61 G HA2 -0.287 3.680 3.960 0.012 0.000 0.252 61 G HA3 -0.287 3.680 3.960 0.012 0.000 0.252 61 G C 0.215 175.081 174.900 -0.057 0.000 1.024 61 G CA -0.147 44.904 45.100 -0.082 0.000 0.755 61 G HN 0.308 nan 8.290 nan 0.000 0.507 62 L N 1.907 123.087 121.223 -0.072 0.000 2.422 62 L HA 0.276 4.623 4.340 0.012 0.000 0.256 62 L C 2.065 178.931 176.870 -0.008 0.000 1.202 62 L CA 0.143 54.967 54.840 -0.026 0.000 1.119 62 L CB 0.396 42.437 42.059 -0.030 0.000 1.383 62 L HN 0.375 nan 8.230 nan 0.000 0.411 63 S N -0.092 115.604 115.700 -0.008 0.000 2.399 63 S HA -0.138 4.339 4.470 0.012 0.000 0.231 63 S C 1.647 176.256 174.600 0.016 0.000 1.022 63 S CA 1.011 59.208 58.200 -0.005 0.000 0.983 63 S CB -0.157 63.038 63.200 -0.009 0.000 0.803 63 S HN 0.357 nan 8.310 nan 0.000 0.480 64 V N 1.560 121.490 119.914 0.027 0.000 2.323 64 V HA -0.092 4.035 4.120 0.012 0.000 0.244 64 V C 2.699 178.829 176.094 0.060 0.000 1.041 64 V CA 1.487 63.810 62.300 0.038 0.000 1.025 64 V CB -0.760 31.085 31.823 0.036 0.000 0.656 64 V HN 0.451 nan 8.190 nan 0.000 0.451 65 V N 0.150 120.112 119.914 0.079 0.000 2.287 65 V HA -0.345 3.782 4.120 0.012 0.000 0.248 65 V C 2.478 178.652 176.094 0.133 0.000 1.053 65 V CA 2.505 64.884 62.300 0.132 0.000 1.027 65 V CB -0.654 31.275 31.823 0.176 0.000 0.646 65 V HN 0.690 nan 8.190 nan 0.000 0.447 66 E N 0.701 120.948 120.200 0.079 0.000 2.097 66 E HA -0.271 4.086 4.350 0.012 0.000 0.196 66 E C 2.321 178.977 176.600 0.093 0.000 1.000 66 E CA 1.882 58.319 56.400 0.062 0.000 0.804 66 E CB -0.159 29.540 29.700 -0.001 0.000 0.740 66 E HN 0.764 nan 8.360 nan 0.000 0.454 67 S N -0.114 115.632 115.700 0.076 0.000 2.402 67 S HA -0.109 4.368 4.470 0.012 0.000 0.229 67 S C 1.922 176.585 174.600 0.106 0.000 1.021 67 S CA 0.758 59.016 58.200 0.097 0.000 0.974 67 S CB -0.154 63.084 63.200 0.064 0.000 0.800 67 S HN 0.120 nan 8.310 nan 0.000 0.484 68 R N 2.070 122.618 120.500 0.080 0.000 2.062 68 R HA 0.349 4.696 4.340 0.012 0.000 0.229 68 R C 2.719 179.045 176.300 0.044 0.000 1.128 68 R CA 1.411 57.536 56.100 0.043 0.000 0.960 68 R CB -1.416 28.893 30.300 0.015 0.000 0.855 68 R HN 0.547 nan 8.270 nan 0.000 0.432 69 A N 0.172 123.050 122.820 0.097 0.000 1.933 69 A HA -0.212 4.115 4.320 0.012 0.000 0.218 69 A C 2.074 179.704 177.584 0.077 0.000 1.175 69 A CA 1.672 53.766 52.037 0.095 0.000 0.628 69 A CB -0.812 18.325 19.000 0.229 0.000 0.814 69 A HN 0.493 nan 8.150 nan 0.000 0.444 70 H N -0.996 118.084 119.070 0.017 0.000 2.353 70 H HA -0.111 4.450 4.556 0.010 0.000 0.300 70 H C 2.011 177.345 175.328 0.011 0.000 1.090 70 H CA 1.759 57.814 56.048 0.012 0.000 1.327 70 H CB -0.030 29.744 29.762 0.019 0.000 1.383 70 H HN 0.353 nan 8.280 nan 0.000 0.508 71 L N 0.813 122.002 121.223 -0.057 0.000 2.083 71 L HA -0.161 4.186 4.340 0.012 0.000 0.209 71 L C 2.805 179.617 176.870 -0.096 0.000 1.083 71 L CA 1.224 56.005 54.840 -0.099 0.000 0.752 71 L CB -1.013 41.037 42.059 -0.016 0.000 0.899 71 L HN 0.386 nan 8.230 nan 0.000 0.433 72 C N -0.679 118.580 119.300 -0.068 0.000 2.413 72 C HA -0.197 4.270 4.460 0.012 0.000 0.276 72 C C 2.723 177.665 174.990 -0.080 0.000 1.236 72 C CA 1.141 60.120 59.018 -0.065 0.000 1.735 72 C CB -0.875 26.823 27.740 -0.071 0.000 2.031 72 C HN 0.622 nan 8.230 nan 0.000 0.474 73 E N 0.744 120.869 120.200 -0.126 0.000 2.110 73 E HA -0.221 4.136 4.350 0.012 0.000 0.193 73 E C 1.457 178.019 176.600 -0.063 0.000 0.988 73 E CA 1.369 57.670 56.400 -0.166 0.000 0.804 73 E CB -0.123 29.453 29.700 -0.207 0.000 0.745 73 E HN 0.540 nan 8.360 nan 0.000 0.458 74 D N 0.540 120.850 120.400 -0.149 0.000 2.123 74 D HA -0.176 4.471 4.640 0.012 0.000 0.196 74 D C 1.940 178.234 176.300 -0.010 0.000 0.992 74 D CA 0.683 54.627 54.000 -0.094 0.000 0.833 74 D CB -0.269 40.430 40.800 -0.168 0.000 0.954 74 D HN 0.190 nan 8.370 nan 0.000 0.455 75 L N 0.678 121.891 121.223 -0.016 0.000 2.027 75 L HA -0.051 4.296 4.340 0.012 0.000 0.206 75 L C 2.088 178.985 176.870 0.045 0.000 1.074 75 L CA 1.322 56.169 54.840 0.011 0.000 0.745 75 L CB -0.525 41.536 42.059 0.004 0.000 0.898 75 L HN -0.004 nan 8.230 nan 0.000 0.433 76 I N -0.423 120.188 120.570 0.068 0.000 2.286 76 I HA -0.201 3.976 4.170 0.012 0.000 0.248 76 I C 2.449 178.674 176.117 0.179 0.000 1.115 76 I CA 1.234 62.612 61.300 0.130 0.000 1.392 76 I CB -1.057 37.047 38.000 0.173 0.000 1.065 76 I HN 0.414 nan 8.210 nan 0.000 0.418 77 G N 0.972 109.904 108.800 0.220 0.000 2.432 77 G HA2 -0.181 3.786 3.960 0.012 0.000 0.219 77 G HA3 -0.181 3.786 3.960 0.012 0.000 0.219 77 G C 1.707 176.642 174.900 0.058 0.000 1.135 77 G CA 0.454 45.651 45.100 0.163 0.000 0.767 77 G HN 0.280 nan 8.290 nan 0.000 0.550 78 L N 0.159 121.412 121.223 0.050 0.000 2.046 78 L HA -0.085 4.262 4.340 0.012 0.000 0.208 78 L C 2.974 179.856 176.870 0.019 0.000 1.077 78 L CA 0.455 55.311 54.840 0.026 0.000 0.747 78 L CB -0.456 41.616 42.059 0.022 0.000 0.896 78 L HN 0.097 nan 8.230 nan 0.000 0.432 79 V N -0.204 119.728 119.914 0.030 0.000 2.295 79 V HA -0.286 3.841 4.120 0.012 0.000 0.246 79 V C 2.642 178.740 176.094 0.007 0.000 1.049 79 V CA 1.883 64.197 62.300 0.023 0.000 1.024 79 V CB -0.640 31.205 31.823 0.037 0.000 0.648 79 V HN 0.443 nan 8.190 nan 0.000 0.447 80 R N -0.407 120.093 120.500 -0.000 0.000 2.090 80 R HA -0.134 4.213 4.340 0.012 0.000 0.228 80 R C 1.600 177.864 176.300 -0.060 0.000 1.110 80 R CA 1.819 57.891 56.100 -0.047 0.000 0.973 80 R CB -0.001 30.230 30.300 -0.116 0.000 0.869 80 R HN 0.534 nan 8.270 nan 0.000 0.440 81 D N -1.575 118.797 120.400 -0.047 0.000 2.455 81 D HA 0.114 4.761 4.640 0.012 0.000 0.228 81 D C 0.491 176.777 176.300 -0.024 0.000 1.070 81 D CA 0.632 54.604 54.000 -0.046 0.000 0.881 81 D CB 0.843 41.612 40.800 -0.051 0.000 1.087 81 D HN 0.236 nan 8.370 nan 0.000 0.498 82 A N -0.005 122.808 122.820 -0.012 0.000 2.503 82 A HA 0.554 4.881 4.320 0.012 0.000 0.263 82 A C 1.480 179.063 177.584 -0.002 0.000 1.258 82 A CA 0.536 52.570 52.037 -0.005 0.000 0.936 82 A CB 0.032 19.033 19.000 0.002 0.000 1.070 82 A HN 0.135 nan 8.150 nan 0.000 0.522 83 G N -0.841 107.956 108.800 -0.005 0.000 2.155 83 G HA2 -0.217 3.750 3.960 0.012 0.000 0.257 83 G HA3 -0.217 3.750 3.960 0.012 0.000 0.257 83 G C 0.247 175.148 174.900 0.002 0.000 0.983 83 G CA 0.267 45.365 45.100 -0.003 0.000 0.676 83 G HN 0.836 nan 8.290 nan 0.000 0.528 84 V N 2.038 121.955 119.914 0.006 0.000 2.521 84 V HA 0.329 4.456 4.120 0.012 0.000 0.286 84 V C -1.191 174.909 176.094 0.011 0.000 1.034 84 V CA -1.021 61.285 62.300 0.009 0.000 1.045 84 V CB 1.132 32.963 31.823 0.012 0.000 0.974 84 V HN 0.158 nan 8.190 nan 0.000 0.480 85 P HA 0.135 nan 4.420 nan 0.000 0.271 85 P C -0.159 177.151 177.300 0.016 0.000 1.218 85 P CA -0.527 62.581 63.100 0.013 0.000 0.780 85 P CB 0.371 32.077 31.700 0.010 0.000 0.901 86 M N 3.332 122.944 119.600 0.020 0.000 3.442 86 M HA 0.063 4.550 4.480 0.012 0.000 0.232 86 M C -0.307 176.003 176.300 0.018 0.000 1.508 86 M CA -0.309 55.006 55.300 0.024 0.000 1.647 86 M CB -1.876 30.743 32.600 0.032 0.000 1.126 86 M HN 0.207 nan 8.290 nan 0.000 0.557 87 D N 0.304 120.713 120.400 0.014 0.000 2.398 87 D HA 0.289 4.936 4.640 0.012 0.000 0.247 87 D C 1.301 177.606 176.300 0.008 0.000 1.227 87 D CA -0.020 53.986 54.000 0.010 0.000 0.980 87 D CB 0.169 40.975 40.800 0.009 0.000 1.106 87 D HN 0.347 nan 8.370 nan 0.000 0.493 88 G N -0.946 107.856 108.800 0.005 0.000 2.432 88 G HA2 -0.302 3.665 3.960 0.012 0.000 0.219 88 G HA3 -0.302 3.665 3.960 0.012 0.000 0.219 88 G C 1.232 176.134 174.900 0.003 0.000 1.135 88 G CA 0.834 45.935 45.100 0.002 0.000 0.767 88 G HN 0.710 nan 8.290 nan 0.000 0.550 89 E N 0.057 120.260 120.200 0.005 0.000 2.072 89 E HA -0.053 4.304 4.350 0.012 0.000 0.190 89 E C 2.471 179.081 176.600 0.016 0.000 0.982 89 E CA 0.444 56.849 56.400 0.008 0.000 0.803 89 E CB -0.162 29.542 29.700 0.007 0.000 0.755 89 E HN 0.491 nan 8.360 nan 0.000 0.453 90 I N 0.657 121.237 120.570 0.016 0.000 2.163 90 I HA -0.279 3.898 4.170 0.012 0.000 0.243 90 I C 2.392 178.521 176.117 0.021 0.000 1.085 90 I CA 0.853 62.165 61.300 0.021 0.000 1.347 90 I CB -0.282 37.731 38.000 0.021 0.000 1.044 90 I HN 0.090 nan 8.210 nan 0.000 0.408 91 V N 0.851 120.773 119.914 0.014 0.000 2.343 91 V HA -0.311 3.816 4.120 0.012 0.000 0.247 91 V C 2.515 178.618 176.094 0.015 0.000 1.051 91 V CA 2.230 64.535 62.300 0.008 0.000 1.036 91 V CB -0.707 31.114 31.823 -0.003 0.000 0.654 91 V HN 0.520 nan 8.190 nan 0.000 0.451 92 E N 0.194 120.405 120.200 0.018 0.000 2.031 92 E HA -0.229 4.128 4.350 0.012 0.000 0.193 92 E C 2.212 178.853 176.600 0.068 0.000 0.994 92 E CA 1.832 58.248 56.400 0.026 0.000 0.800 92 E CB -0.200 29.505 29.700 0.008 0.000 0.752 92 E HN 0.606 nan 8.360 nan 0.000 0.447 93 I N 0.898 121.511 120.570 0.073 0.000 2.286 93 I HA -0.282 3.895 4.170 0.012 0.000 0.248 93 I C 2.387 178.572 176.117 0.113 0.000 1.115 93 I CA 0.886 62.263 61.300 0.128 0.000 1.392 93 I CB -0.143 37.912 38.000 0.091 0.000 1.065 93 I HN 0.220 nan 8.210 nan 0.000 0.418 94 L N -0.159 121.094 121.223 0.051 0.000 2.156 94 L HA -0.151 4.196 4.340 0.012 0.000 0.208 94 L C 2.456 179.329 176.870 0.004 0.000 1.095 94 L CA 0.854 55.699 54.840 0.010 0.000 0.770 94 L CB -0.364 41.692 42.059 -0.004 0.000 0.914 94 L HN 0.259 nan 8.230 nan 0.000 0.439 95 L N -1.150 120.094 121.223 0.034 0.000 2.046 95 L HA -0.251 4.096 4.340 0.012 0.000 0.208 95 L C 2.577 179.500 176.870 0.088 0.000 1.077 95 L CA 1.212 56.074 54.840 0.036 0.000 0.747 95 L CB -0.490 41.591 42.059 0.036 0.000 0.896 95 L HN 0.201 nan 8.230 nan 0.000 0.432 96 F N 0.946 120.873 119.950 -0.038 0.000 2.126 96 F HA -0.235 4.299 4.527 0.012 0.000 0.299 96 F C 2.395 178.169 175.800 -0.043 0.000 1.096 96 F CA 1.155 59.134 58.000 -0.034 0.000 1.255 96 F CB -0.622 38.363 39.000 -0.025 0.000 0.997 96 F HN 0.017 nan 8.300 nan 0.000 0.479 97 A N -0.036 122.678 122.820 -0.178 0.000 1.908 97 A HA -0.212 4.115 4.320 0.012 0.000 0.218 97 A C 2.437 179.874 177.584 -0.245 0.000 1.181 97 A CA 2.457 54.324 52.037 -0.283 0.000 0.627 97 A CB -1.454 17.443 19.000 -0.171 0.000 0.818 97 A HN 0.545 nan 8.150 nan 0.000 0.445 98 S N 0.070 115.670 115.700 -0.166 0.000 2.368 98 S HA -0.191 4.286 4.470 0.012 0.000 0.225 98 S C 1.464 175.965 174.600 -0.165 0.000 1.030 98 S CA 1.488 59.579 58.200 -0.181 0.000 0.999 98 S CB -0.529 62.596 63.200 -0.124 0.000 0.844 98 S HN 0.503 nan 8.310 nan 0.000 0.459 99 D N 1.563 121.899 120.400 -0.107 0.000 2.144 99 D HA -0.019 4.628 4.640 0.012 0.000 0.200 99 D C 2.075 178.308 176.300 -0.111 0.000 0.978 99 D CA 1.640 55.599 54.000 -0.069 0.000 0.833 99 D CB -0.831 39.981 40.800 0.020 0.000 0.961 99 D HN 0.476 nan 8.370 nan 0.000 0.470 100 T N 1.145 115.572 114.554 -0.211 0.000 2.737 100 T HA -0.052 4.305 4.350 0.012 0.000 0.265 100 T C 2.241 176.846 174.700 -0.159 0.000 1.038 100 T CA 0.521 62.483 62.100 -0.230 0.000 1.144 100 T CB -0.277 68.337 68.868 -0.423 0.000 0.866 100 T HN 0.113 nan 8.240 nan 0.000 0.434 101 L N 0.410 121.505 121.223 -0.213 0.000 2.079 101 L HA -0.110 4.237 4.340 0.012 0.000 0.210 101 L C 2.916 179.694 176.870 -0.152 0.000 1.081 101 L CA 1.351 56.050 54.840 -0.235 0.000 0.752 101 L CB -0.503 41.225 42.059 -0.551 0.000 0.896 101 L HN 0.178 nan 8.230 nan 0.000 0.433 102 R N -0.121 120.290 120.500 -0.149 0.000 2.073 102 R HA -0.142 4.205 4.340 0.012 0.000 0.234 102 R C 2.452 178.749 176.300 -0.005 0.000 1.134 102 R CA 1.404 57.463 56.100 -0.069 0.000 0.952 102 R CB -0.500 29.761 30.300 -0.066 0.000 0.850 102 R HN 0.359 nan 8.270 nan 0.000 0.433 103 A N 1.001 123.814 122.820 -0.012 0.000 1.933 103 A HA -0.166 4.161 4.320 0.012 0.000 0.218 103 A C 2.177 179.788 177.584 0.046 0.000 1.175 103 A CA 1.379 53.424 52.037 0.014 0.000 0.628 103 A CB -0.394 18.608 19.000 0.003 0.000 0.814 103 A HN 0.194 nan 8.150 nan 0.000 0.444 104 M N -1.258 118.377 119.600 0.058 0.000 2.132 104 M HA -0.095 4.392 4.480 0.012 0.000 0.263 104 M C 2.165 178.578 176.300 0.189 0.000 1.065 104 M CA 1.381 56.751 55.300 0.116 0.000 1.122 104 M CB -0.406 32.273 32.600 0.132 0.000 1.365 104 M HN 0.462 nan 8.290 nan 0.000 0.411 105 L N 1.266 122.614 121.223 0.208 0.000 2.017 105 L HA -0.213 4.134 4.340 0.012 0.000 0.208 105 L C 2.363 179.332 176.870 0.165 0.000 1.073 105 L CA 2.183 57.150 54.840 0.212 0.000 0.745 105 L CB -0.668 41.494 42.059 0.172 0.000 0.894 105 L HN 0.442 nan 8.230 nan 0.000 0.432 106 E N -1.198 119.066 120.200 0.106 0.000 2.152 106 E HA -0.256 4.101 4.350 0.012 0.000 0.192 106 E C 2.001 178.652 176.600 0.085 0.000 0.983 106 E CA 1.235 57.685 56.400 0.083 0.000 0.818 106 E CB -0.614 29.116 29.700 0.049 0.000 0.758 106 E HN 0.727 nan 8.360 nan 0.000 0.467 107 E N 1.094 121.344 120.200 0.085 0.000 2.046 107 E HA -0.168 4.189 4.350 0.012 0.000 0.190 107 E C 2.126 178.767 176.600 0.069 0.000 0.982 107 E CA 1.986 58.423 56.400 0.061 0.000 0.800 107 E CB -0.066 29.665 29.700 0.052 0.000 0.756 107 E HN 0.460 nan 8.360 nan 0.000 0.449 108 T N -1.307 113.333 114.554 0.143 0.000 2.867 108 T HA 0.059 4.416 4.350 0.012 0.000 0.268 108 T C 1.988 176.779 174.700 0.151 0.000 1.057 108 T CA 0.961 63.153 62.100 0.155 0.000 1.136 108 T CB -0.224 68.811 68.868 0.278 0.000 0.874 108 T HN 0.209 nan 8.240 nan 0.000 0.466 109 A N 1.404 124.410 122.820 0.311 0.000 2.015 109 A HA 0.440 4.767 4.320 0.012 0.000 0.219 109 A C 2.628 180.220 177.584 0.013 0.000 1.163 109 A CA 1.545 53.793 52.037 0.352 0.000 0.646 109 A CB -1.004 18.214 19.000 0.362 0.000 0.806 109 A HN 0.736 nan 8.150 nan 0.000 0.448 110 A N -0.321 122.481 122.820 -0.030 0.000 1.997 110 A HA 0.134 4.461 4.320 0.012 0.000 0.212 110 A C 2.309 179.789 177.584 -0.174 0.000 1.178 110 A CA 1.444 53.431 52.037 -0.085 0.000 0.698 110 A CB -0.537 18.445 19.000 -0.030 0.000 0.842 110 A HN 0.854 nan 8.150 nan 0.000 0.458 111 S N -0.765 114.825 115.700 -0.183 0.000 2.496 111 S HA 0.012 4.489 4.470 0.012 0.000 0.224 111 S C 0.904 175.269 174.600 -0.393 0.000 0.996 111 S CA 0.446 58.518 58.200 -0.213 0.000 0.927 111 S CB -0.379 62.745 63.200 -0.127 0.000 0.774 111 S HN 0.497 nan 8.310 nan 0.000 0.524 112 R N 0.802 120.868 120.500 -0.724 0.000 3.502 112 R HA -0.167 4.180 4.340 0.012 0.000 0.266 112 R C 0.063 175.989 176.300 -0.623 0.000 1.077 112 R CA 0.555 55.777 56.100 -1.463 0.000 0.718 112 R CB -2.548 26.864 30.300 -1.481 0.000 1.120 112 R HN 0.697 nan 8.270 nan 0.000 0.457 113 A N -0.396 122.259 122.820 -0.276 0.000 2.602 113 A HA 0.497 4.824 4.320 0.012 0.000 0.290 113 A C -0.987 176.612 177.584 0.025 0.000 1.114 113 A CA -0.840 51.168 52.037 -0.048 0.000 0.683 113 A CB 1.496 20.456 19.000 -0.067 0.000 1.281 113 A HN 0.087 nan 8.150 nan 0.000 0.416 114 D N 0.015 120.439 120.400 0.041 0.000 2.361 114 D HA 0.385 5.032 4.640 0.012 0.000 0.239 114 D C 0.544 176.867 176.300 0.039 0.000 1.200 114 D CA 0.532 54.561 54.000 0.049 0.000 0.915 114 D CB 1.256 42.077 40.800 0.034 0.000 1.170 114 D HN 0.835 nan 8.370 nan 0.000 0.444 115 V N -0.266 119.679 119.914 0.052 0.000 2.904 115 V HA 0.448 4.575 4.120 0.012 0.000 0.305 115 V C 0.262 176.374 176.094 0.031 0.000 1.067 115 V CA -0.788 61.538 62.300 0.043 0.000 1.044 115 V CB 1.251 33.108 31.823 0.057 0.000 1.050 115 V HN 0.367 nan 8.190 nan 0.000 0.475 116 E N 2.373 122.587 120.200 0.023 0.000 2.316 116 E HA 0.251 4.608 4.350 0.012 0.000 0.275 116 E C 1.138 177.751 176.600 0.022 0.000 1.029 116 E CA 0.613 57.025 56.400 0.020 0.000 0.871 116 E CB 1.465 31.174 29.700 0.015 0.000 1.022 116 E HN 0.979 nan 8.360 nan 0.000 0.418 117 G N 2.688 111.500 108.800 0.022 0.000 2.598 117 G HA2 -0.189 3.778 3.960 0.012 0.000 0.215 117 G HA3 -0.189 3.778 3.960 0.012 0.000 0.215 117 G C 1.323 176.236 174.900 0.021 0.000 1.131 117 G CA 0.655 45.768 45.100 0.022 0.000 0.785 117 G HN 0.444 nan 8.290 nan 0.000 0.539 118 T N 1.122 115.688 114.554 0.020 0.000 2.665 118 T HA -0.135 4.222 4.350 0.012 0.000 0.268 118 T C 2.496 177.213 174.700 0.027 0.000 1.035 118 T CA 1.463 63.577 62.100 0.022 0.000 1.151 118 T CB -0.533 68.347 68.868 0.020 0.000 0.862 118 T HN 0.336 nan 8.240 nan 0.000 0.438 119 G N 1.082 109.897 108.800 0.025 0.000 2.470 119 G HA2 -0.137 3.830 3.960 0.012 0.000 0.220 119 G HA3 -0.137 3.830 3.960 0.012 0.000 0.220 119 G C 1.537 176.455 174.900 0.031 0.000 1.121 119 G CA 1.123 46.241 45.100 0.031 0.000 0.766 119 G HN 0.654 nan 8.290 nan 0.000 0.553 120 S N -0.744 114.964 115.700 0.013 0.000 2.593 120 S HA 0.261 4.738 4.470 0.012 0.000 0.236 120 S C 1.292 175.899 174.600 0.012 0.000 0.991 120 S CA 0.027 58.220 58.200 -0.012 0.000 0.963 120 S CB 0.471 63.644 63.200 -0.046 0.000 0.865 120 S HN 0.450 nan 8.310 nan 0.000 0.488 121 E N 1.849 122.068 120.200 0.033 0.000 2.153 121 E HA -0.067 4.290 4.350 0.012 0.000 0.194 121 E C 2.242 178.877 176.600 0.058 0.000 0.988 121 E CA 1.127 57.550 56.400 0.038 0.000 0.811 121 E CB -0.275 29.447 29.700 0.036 0.000 0.746 121 E HN 0.739 nan 8.360 nan 0.000 0.466 122 A N 1.229 124.102 122.820 0.088 0.000 1.902 122 A HA -0.173 4.154 4.320 0.012 0.000 0.217 122 A C 2.166 179.856 177.584 0.177 0.000 1.181 122 A CA 1.074 53.188 52.037 0.129 0.000 0.623 122 A CB -0.531 18.569 19.000 0.167 0.000 0.818 122 A HN 0.254 nan 8.150 nan 0.000 0.443 123 L N -0.825 120.503 121.223 0.175 0.000 2.042 123 L HA -0.169 4.178 4.340 0.012 0.000 0.210 123 L C 2.314 179.220 176.870 0.060 0.000 1.076 123 L CA 2.082 56.990 54.840 0.113 0.000 0.749 123 L CB -0.486 41.450 42.059 -0.206 0.000 0.893 123 L HN 0.303 nan 8.230 nan 0.000 0.432 124 M N -0.677 118.943 119.600 0.034 0.000 2.117 124 M HA -0.194 4.293 4.480 0.012 0.000 0.262 124 M C 2.001 178.326 176.300 0.042 0.000 1.065 124 M CA 1.546 56.864 55.300 0.029 0.000 1.114 124 M CB -1.418 31.198 32.600 0.026 0.000 1.361 124 M HN 0.284 nan 8.290 nan 0.000 0.408 125 D N 0.276 120.708 120.400 0.052 0.000 2.123 125 D HA -0.161 4.486 4.640 0.012 0.000 0.196 125 D C 2.169 178.500 176.300 0.051 0.000 0.992 125 D CA 1.157 55.185 54.000 0.048 0.000 0.833 125 D CB -0.224 40.604 40.800 0.048 0.000 0.954 125 D HN 0.491 nan 8.370 nan 0.000 0.455 126 Q N -0.190 119.655 119.800 0.075 0.000 2.079 126 Q HA -0.045 4.302 4.340 0.012 0.000 0.200 126 Q C 2.521 178.556 176.000 0.058 0.000 0.974 126 Q CA 0.630 56.479 55.803 0.076 0.000 0.840 126 Q CB -0.041 28.774 28.738 0.129 0.000 0.898 126 Q HN 0.297 nan 8.270 nan 0.000 0.430 127 L N 0.192 121.447 121.223 0.054 0.000 2.017 127 L HA -0.205 4.142 4.340 0.012 0.000 0.208 127 L C 2.519 179.403 176.870 0.023 0.000 1.073 127 L CA 1.308 56.167 54.840 0.031 0.000 0.745 127 L CB -0.330 41.738 42.059 0.015 0.000 0.894 127 L HN 0.150 nan 8.230 nan 0.000 0.432 128 R N -0.887 119.628 120.500 0.025 0.000 2.096 128 R HA -0.147 4.200 4.340 0.012 0.000 0.235 128 R C 2.603 178.915 176.300 0.021 0.000 1.127 128 R CA 1.486 57.599 56.100 0.022 0.000 0.968 128 R CB -0.447 29.868 30.300 0.025 0.000 0.861 128 R HN 0.292 nan 8.270 nan 0.000 0.440 129 S N 1.001 116.715 115.700 0.024 0.000 2.356 129 S HA -0.183 4.294 4.470 0.012 0.000 0.223 129 S C 1.951 176.562 174.600 0.018 0.000 1.032 129 S CA 1.538 59.751 58.200 0.021 0.000 1.005 129 S CB -0.020 63.193 63.200 0.022 0.000 0.867 129 S HN 0.068 nan 8.310 nan 0.000 0.449 130 K N 1.282 121.695 120.400 0.021 0.000 2.057 130 K HA 0.099 4.426 4.320 0.012 0.000 0.207 130 K C 1.902 178.511 176.600 0.015 0.000 1.049 130 K CA 1.628 57.926 56.287 0.018 0.000 0.931 130 K CB -0.824 31.689 32.500 0.022 0.000 0.714 130 K HN 0.542 nan 8.250 nan 0.000 0.440 131 I N 0.366 120.944 120.570 0.014 0.000 2.163 131 I HA -0.319 3.858 4.170 0.012 0.000 0.243 131 I C 2.240 178.364 176.117 0.012 0.000 1.085 131 I CA 1.435 62.742 61.300 0.011 0.000 1.347 131 I CB -0.408 37.596 38.000 0.007 0.000 1.044 131 I HN 0.254 nan 8.210 nan 0.000 0.408 132 A N 0.526 123.354 122.820 0.013 0.000 1.898 132 A HA -0.184 4.143 4.320 0.012 0.000 0.216 132 A C 2.398 179.988 177.584 0.011 0.000 1.181 132 A CA 1.438 53.483 52.037 0.013 0.000 0.620 132 A CB -0.507 18.501 19.000 0.013 0.000 0.819 132 A HN 0.310 nan 8.150 nan 0.000 0.442 133 R N -0.812 119.695 120.500 0.011 0.000 2.115 133 R HA -0.098 4.249 4.340 0.012 0.000 0.226 133 R C 2.093 178.399 176.300 0.009 0.000 1.100 133 R CA 1.493 57.599 56.100 0.010 0.000 0.980 133 R CB -0.467 29.838 30.300 0.010 0.000 0.875 133 R HN 0.801 nan 8.270 nan 0.000 0.445 134 C N -1.699 117.607 119.300 0.010 0.000 2.791 134 C HA 0.324 4.791 4.460 0.012 0.000 0.270 134 C C 1.056 176.051 174.990 0.009 0.000 1.257 134 C CA -0.547 58.477 59.018 0.010 0.000 1.699 134 C CB 0.050 27.796 27.740 0.011 0.000 1.904 134 C HN 0.042 nan 8.230 nan 0.000 0.603 135 S N 0.652 116.358 115.700 0.010 0.000 2.809 135 S HA 0.292 4.769 4.470 0.012 0.000 0.248 135 S C 0.489 175.094 174.600 0.009 0.000 1.071 135 S CA -0.492 57.714 58.200 0.009 0.000 1.059 135 S CB -0.163 63.043 63.200 0.010 0.000 0.923 135 S HN 0.590 nan 8.310 nan 0.000 0.516 136 R N 0.000 120.505 120.500 0.008 0.000 2.786 136 R HA 0.000 4.347 4.340 0.012 0.000 0.208 136 R CA 0.000 56.105 56.100 0.008 0.000 0.921 136 R CB 0.000 30.304 30.300 0.007 0.000 0.687 136 R HN 0.000 nan 8.270 nan 0.000 0.535