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 1uaq_1_B DATA FIRST_RESID 8 DATA SEQUENCE SKWDQKGMDI AYEEAALGYK EGGVPIGGCL INNKDGSVLG RGHNMRFQKG DATA SEQUENCE SATLHGEIST LENCGRLEGK VYKDTTLYTT LSPCDMCTGA IIMYGIPRCV DATA SEQUENCE VGENVNFKSK GEKYLQTRGH EVVVVDDERC KKIMKQFIDE RPQDWFEDIG DATA SEQUENCE E 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 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.589 174.600 -0.019 0.000 1.055 8 S CA 0.000 58.223 58.200 0.038 0.000 1.107 8 S CB 0.000 63.221 63.200 0.035 0.000 0.593 9 K N 1.116 121.422 120.400 -0.156 0.000 2.074 9 K HA -0.082 4.241 4.320 0.006 0.000 0.209 9 K C 0.628 176.979 176.600 -0.416 0.000 1.048 9 K CA 2.138 58.180 56.287 -0.407 0.000 0.926 9 K CB -0.190 31.862 32.500 -0.746 0.000 0.713 9 K HN 0.706 nan 8.250 nan 0.000 0.444 10 W N 0.906 122.252 121.300 0.077 0.000 3.316 10 W HA 0.110 4.773 4.660 0.006 0.000 0.327 10 W C 0.966 177.505 176.519 0.033 0.000 1.232 10 W CA -0.859 56.520 57.345 0.056 0.000 1.805 10 W CB 0.479 29.993 29.460 0.091 0.000 1.090 10 W HN 0.079 nan 8.180 nan 0.000 0.654 11 D N 0.340 120.893 120.400 0.255 0.000 2.144 11 D HA -0.229 4.414 4.640 0.006 0.000 0.199 11 D C 2.008 178.331 176.300 0.039 0.000 0.984 11 D CA 1.371 55.520 54.000 0.248 0.000 0.834 11 D CB -0.333 40.630 40.800 0.270 0.000 0.955 11 D HN 0.191 nan 8.370 nan 0.000 0.465 12 Q N 1.201 121.020 119.800 0.032 0.000 2.079 12 Q HA -0.140 4.204 4.340 0.006 0.000 0.200 12 Q C 1.949 177.924 176.000 -0.040 0.000 0.974 12 Q CA 1.610 57.413 55.803 0.000 0.000 0.840 12 Q CB -0.066 28.676 28.738 0.008 0.000 0.898 12 Q HN 0.179 nan 8.270 nan 0.000 0.430 13 K N -1.064 119.327 120.400 -0.015 0.000 2.032 13 K HA -0.131 4.193 4.320 0.006 0.000 0.209 13 K C 1.938 178.415 176.600 -0.205 0.000 1.048 13 K CA 1.577 57.844 56.287 -0.033 0.000 0.927 13 K CB -0.694 31.868 32.500 0.103 0.000 0.712 13 K HN 0.364 nan 8.250 nan 0.000 0.441 14 G N 0.969 109.460 108.800 -0.515 0.000 2.402 14 G HA2 -0.256 3.707 3.960 0.006 0.000 0.216 14 G HA3 -0.256 3.707 3.960 0.006 0.000 0.216 14 G C 1.374 175.889 174.900 -0.641 0.000 1.162 14 G CA 0.876 45.338 45.100 -1.063 0.000 0.777 14 G HN 0.301 nan 8.290 nan 0.000 0.539 15 M N 0.876 120.241 119.600 -0.392 0.000 2.296 15 M HA 0.086 4.569 4.480 0.006 0.000 0.265 15 M C 1.621 177.934 176.300 0.022 0.000 1.064 15 M CA 1.037 56.319 55.300 -0.030 0.000 1.109 15 M CB -0.257 32.385 32.600 0.071 0.000 1.396 15 M HN 0.036 nan 8.290 nan 0.000 0.430 16 D N -0.073 120.315 120.400 -0.021 0.000 2.117 16 D HA -0.089 4.554 4.640 0.006 0.000 0.198 16 D C 2.047 178.381 176.300 0.056 0.000 0.982 16 D CA 1.442 55.469 54.000 0.044 0.000 0.828 16 D CB -0.234 40.575 40.800 0.014 0.000 0.967 16 D HN 0.407 nan 8.370 nan 0.000 0.464 17 I N 0.982 121.546 120.570 -0.010 0.000 2.226 17 I HA -0.252 3.921 4.170 0.006 0.000 0.245 17 I C 2.404 178.532 176.117 0.019 0.000 1.100 17 I CA 1.014 62.310 61.300 -0.007 0.000 1.374 17 I CB -0.139 37.838 38.000 -0.037 0.000 1.057 17 I HN -0.074 nan 8.210 nan 0.000 0.413 18 A N -0.054 122.791 122.820 0.042 0.000 1.933 18 A HA -0.286 4.038 4.320 0.006 0.000 0.218 18 A C 2.278 179.897 177.584 0.059 0.000 1.175 18 A CA 1.562 53.648 52.037 0.082 0.000 0.628 18 A CB -0.961 18.128 19.000 0.149 0.000 0.814 18 A HN 0.533 nan 8.150 nan 0.000 0.444 19 Y N 0.830 121.132 120.300 0.005 0.000 2.242 19 Y HA -0.128 4.425 4.550 0.005 0.000 0.291 19 Y C 2.187 178.073 175.900 -0.024 0.000 1.137 19 Y CA 1.884 59.977 58.100 -0.011 0.000 1.181 19 Y CB -0.291 38.157 38.460 -0.019 0.000 0.989 19 Y HN 0.480 nan 8.280 nan 0.000 0.527 20 E N -0.198 119.901 120.200 -0.168 0.000 2.085 20 E HA -0.221 4.133 4.350 0.006 0.000 0.194 20 E C 2.020 178.474 176.600 -0.245 0.000 0.994 20 E CA 1.310 57.589 56.400 -0.202 0.000 0.801 20 E CB -0.063 29.601 29.700 -0.059 0.000 0.743 20 E HN 0.519 nan 8.360 nan 0.000 0.453 21 E N 0.406 120.510 120.200 -0.160 0.000 2.072 21 E HA -0.149 4.205 4.350 0.006 0.000 0.191 21 E C 2.079 178.523 176.600 -0.260 0.000 0.985 21 E CA 0.942 57.261 56.400 -0.135 0.000 0.801 21 E CB -0.220 29.506 29.700 0.044 0.000 0.750 21 E HN 0.228 nan 8.360 nan 0.000 0.452 22 A N 1.552 124.223 122.820 -0.247 0.000 1.902 22 A HA -0.121 4.202 4.320 0.006 0.000 0.217 22 A C 2.428 179.819 177.584 -0.320 0.000 1.181 22 A CA 2.165 54.053 52.037 -0.249 0.000 0.623 22 A CB -0.588 18.281 19.000 -0.218 0.000 0.818 22 A HN 0.271 nan 8.150 nan 0.000 0.443 23 A N -0.575 121.935 122.820 -0.516 0.000 1.902 23 A HA -0.016 4.307 4.320 0.006 0.000 0.217 23 A C 2.137 179.598 177.584 -0.205 0.000 1.181 23 A CA 1.722 53.532 52.037 -0.379 0.000 0.623 23 A CB -0.610 18.098 19.000 -0.488 0.000 0.818 23 A HN 0.726 nan 8.150 nan 0.000 0.443 24 L N 0.177 121.229 121.223 -0.286 0.000 2.046 24 L HA -0.013 4.330 4.340 0.006 0.000 0.208 24 L C 2.365 179.021 176.870 -0.357 0.000 1.077 24 L CA 2.418 57.085 54.840 -0.289 0.000 0.747 24 L CB -1.108 40.745 42.059 -0.343 0.000 0.896 24 L HN 0.283 nan 8.230 nan 0.000 0.432 25 G N -1.902 106.566 108.800 -0.554 0.000 2.422 25 G HA2 -0.365 3.598 3.960 0.006 0.000 0.218 25 G HA3 -0.365 3.598 3.960 0.006 0.000 0.218 25 G C 1.556 176.393 174.900 -0.105 0.000 1.146 25 G CA 0.924 45.833 45.100 -0.319 0.000 0.769 25 G HN 0.522 nan 8.290 nan 0.000 0.547 26 Y N 1.310 121.502 120.300 -0.180 0.000 2.145 26 Y HA -0.134 4.419 4.550 0.005 0.000 0.286 26 Y C 2.796 178.654 175.900 -0.070 0.000 1.145 26 Y CA 2.250 60.285 58.100 -0.109 0.000 1.148 26 Y CB -0.153 38.242 38.460 -0.108 0.000 0.981 26 Y HN 0.207 nan 8.280 nan 0.000 0.507 27 K N 0.394 120.793 120.400 -0.001 0.000 2.152 27 K HA -0.205 4.118 4.320 0.006 0.000 0.206 27 K C 1.522 178.074 176.600 -0.079 0.000 1.048 27 K CA 1.963 58.231 56.287 -0.032 0.000 0.933 27 K CB -0.168 32.328 32.500 -0.007 0.000 0.721 27 K HN 0.481 nan 8.250 nan 0.000 0.447 28 E N -1.148 119.006 120.200 -0.075 0.000 2.481 28 E HA 0.016 4.369 4.350 0.006 0.000 0.195 28 E C 0.716 177.289 176.600 -0.044 0.000 1.047 28 E CA 0.437 56.818 56.400 -0.032 0.000 0.867 28 E CB 0.351 30.067 29.700 0.026 0.000 0.858 28 E HN 0.604 nan 8.360 nan 0.000 0.513 29 G N 0.896 109.614 108.800 -0.135 0.000 2.159 29 G HA2 -0.212 3.751 3.960 0.006 0.000 0.227 29 G HA3 -0.212 3.751 3.960 0.006 0.000 0.227 29 G C 0.399 175.211 174.900 -0.146 0.000 0.986 29 G CA -0.233 44.764 45.100 -0.171 0.000 0.651 29 G HN 0.493 nan 8.290 nan 0.000 0.523 30 G N -1.165 107.595 108.800 -0.067 0.000 2.642 30 G HA2 0.673 4.636 3.960 0.006 0.000 0.291 30 G HA3 0.673 4.636 3.960 0.006 0.000 0.291 30 G C 0.162 174.967 174.900 -0.158 0.000 1.345 30 G CA -0.048 45.080 45.100 0.047 0.000 1.043 30 G HN 0.913 nan 8.290 nan 0.000 0.528 31 V N 2.133 121.945 119.914 -0.169 0.000 2.521 31 V HA 0.190 4.313 4.120 0.006 0.000 0.286 31 V C -1.538 174.343 176.094 -0.356 0.000 1.034 31 V CA -0.810 61.088 62.300 -0.670 0.000 1.045 31 V CB 1.200 32.832 31.823 -0.318 0.000 0.974 31 V HN 0.571 nan 8.190 nan 0.000 0.480 32 P HA 0.337 nan 4.420 nan 0.000 0.237 32 P C -0.605 176.622 177.300 -0.123 0.000 1.788 32 P CA 0.247 63.272 63.100 -0.126 0.000 1.061 32 P CB -0.106 31.609 31.700 0.025 0.000 1.967 33 I N 1.050 121.572 120.570 -0.080 0.000 2.499 33 I HA 0.579 4.752 4.170 0.006 0.000 0.288 33 I C 0.549 176.687 176.117 0.035 0.000 1.048 33 I CA -0.586 60.696 61.300 -0.030 0.000 1.062 33 I CB 2.565 40.537 38.000 -0.047 0.000 1.238 33 I HN 0.119 nan 8.210 nan 0.000 0.426 34 G N 3.070 111.898 108.800 0.047 0.000 2.658 34 G HA2 0.883 4.846 3.960 0.006 0.000 0.292 34 G HA3 0.883 4.846 3.960 0.006 0.000 0.292 34 G C -1.030 173.932 174.900 0.103 0.000 1.320 34 G CA -0.884 44.265 45.100 0.081 0.000 0.933 34 G HN 0.840 nan 8.290 nan 0.000 0.476 35 G N -2.067 106.802 108.800 0.115 0.000 2.608 35 G HA2 0.716 4.679 3.960 0.006 0.000 0.291 35 G HA3 0.716 4.679 3.960 0.006 0.000 0.291 35 G C -0.968 174.013 174.900 0.136 0.000 1.425 35 G CA 0.169 45.353 45.100 0.140 0.000 0.787 35 G HN 1.964 nan 8.290 nan 0.000 0.484 36 C N -1.109 118.302 119.300 0.184 0.000 3.307 36 C HA 0.828 5.291 4.460 0.006 0.000 0.333 36 C C -1.600 173.523 174.990 0.221 0.000 1.291 36 C CA -1.019 58.096 59.018 0.161 0.000 1.273 36 C CB 0.764 28.570 27.740 0.111 0.000 1.580 36 C HN 1.086 nan 8.230 nan 0.000 0.481 37 L N 2.520 123.830 121.223 0.145 0.000 2.333 37 L HA 0.826 5.169 4.340 0.006 0.000 0.280 37 L C -0.674 176.256 176.870 0.101 0.000 1.004 37 L CA -0.662 54.256 54.840 0.129 0.000 0.820 37 L CB 1.051 43.155 42.059 0.074 0.000 1.247 37 L HN 0.795 nan 8.230 nan 0.000 0.416 38 I N 4.272 124.930 120.570 0.148 0.000 2.530 38 I HA 0.316 4.489 4.170 0.006 0.000 0.297 38 I C -0.058 176.063 176.117 0.006 0.000 1.011 38 I CA -0.688 60.651 61.300 0.065 0.000 1.107 38 I CB 1.947 40.047 38.000 0.168 0.000 1.285 38 I HN 0.635 nan 8.210 nan 0.000 0.436 39 N N 4.775 123.419 118.700 -0.093 0.000 2.442 39 N HA 0.061 4.805 4.740 0.006 0.000 0.265 39 N C 0.506 175.981 175.510 -0.059 0.000 1.138 39 N CA -0.388 52.616 53.050 -0.076 0.000 0.956 39 N CB 0.708 39.130 38.487 -0.109 0.000 1.067 39 N HN 0.544 nan 8.380 nan 0.000 0.474 40 N N 2.993 121.733 118.700 0.067 0.000 2.364 40 N HA -0.167 4.576 4.740 0.006 0.000 0.183 40 N C 1.279 176.960 175.510 0.285 0.000 1.022 40 N CA 0.923 54.105 53.050 0.219 0.000 0.883 40 N CB 0.013 38.614 38.487 0.191 0.000 0.965 40 N HN 0.608 nan 8.380 nan 0.000 0.438 41 K N 1.743 122.230 120.400 0.146 0.000 1.984 41 K HA -0.105 4.218 4.320 0.006 0.000 0.209 41 K C 0.875 177.604 176.600 0.214 0.000 1.046 41 K CA 1.763 58.145 56.287 0.159 0.000 0.934 41 K CB -0.202 32.342 32.500 0.072 0.000 0.717 41 K HN 0.213 nan 8.250 nan 0.000 0.438 42 D N -2.463 117.958 120.400 0.034 0.000 2.433 42 D HA 0.182 4.825 4.640 0.006 0.000 0.211 42 D C 0.895 176.859 176.300 -0.559 0.000 1.114 42 D CA 0.541 54.517 54.000 -0.041 0.000 0.837 42 D CB 0.224 40.990 40.800 -0.055 0.000 0.984 42 D HN 0.373 nan 8.370 nan 0.000 0.505 43 G N 0.753 108.869 108.800 -1.139 0.000 2.162 43 G HA2 -0.300 3.664 3.960 0.006 0.000 0.260 43 G HA3 -0.300 3.664 3.960 0.006 0.000 0.260 43 G C 0.400 174.758 174.900 -0.903 0.000 0.976 43 G CA 0.494 44.341 45.100 -2.089 0.000 0.655 43 G HN 0.814 nan 8.290 nan 0.000 0.533 44 S N -0.800 114.593 115.700 -0.511 0.000 2.572 44 S HA 0.555 5.028 4.470 0.006 0.000 0.279 44 S C 0.323 174.791 174.600 -0.221 0.000 1.341 44 S CA -0.229 57.794 58.200 -0.296 0.000 1.043 44 S CB 2.381 65.465 63.200 -0.194 0.000 0.887 44 S HN 0.982 nan 8.310 nan 0.000 0.516 45 V N 4.448 124.268 119.914 -0.157 0.000 2.368 45 V HA 0.154 4.277 4.120 0.006 0.000 0.266 45 V C 1.119 177.167 176.094 -0.076 0.000 1.045 45 V CA -0.345 61.897 62.300 -0.097 0.000 0.899 45 V CB 0.322 32.100 31.823 -0.075 0.000 1.006 45 V HN 0.935 nan 8.190 nan 0.000 0.470 46 L N 4.013 125.197 121.223 -0.065 0.000 2.240 46 L HA 0.328 4.671 4.340 0.006 0.000 0.211 46 L C 1.134 177.975 176.870 -0.048 0.000 1.106 46 L CA 1.185 55.982 54.840 -0.072 0.000 0.793 46 L CB -0.077 41.925 42.059 -0.096 0.000 0.927 46 L HN 0.839 nan 8.230 nan 0.000 0.446 47 G N -0.249 108.539 108.800 -0.020 0.000 2.387 47 G HA2 0.479 4.442 3.960 0.006 0.000 0.294 47 G HA3 0.479 4.442 3.960 0.006 0.000 0.294 47 G C -1.716 173.197 174.900 0.021 0.000 1.509 47 G CA -0.848 44.249 45.100 -0.005 0.000 0.806 47 G HN 0.113 nan 8.290 nan 0.000 0.546 48 R N -0.686 119.830 120.500 0.025 0.000 2.739 48 R HA 0.900 5.244 4.340 0.006 0.000 0.271 48 R C -0.222 176.107 176.300 0.049 0.000 1.010 48 R CA -0.543 55.585 56.100 0.047 0.000 0.897 48 R CB 1.869 32.196 30.300 0.044 0.000 1.236 48 R HN 1.882 nan 8.270 nan 0.000 0.466 49 G N 0.641 109.485 108.800 0.072 0.000 2.550 49 G HA2 0.499 4.463 3.960 0.006 0.000 0.293 49 G HA3 0.499 4.463 3.960 0.006 0.000 0.293 49 G C -1.735 173.235 174.900 0.116 0.000 1.402 49 G CA -0.686 44.440 45.100 0.044 0.000 0.784 49 G HN 0.922 nan 8.290 nan 0.000 0.482 50 H N -0.934 118.145 119.070 0.015 0.000 2.977 50 H HA 0.511 5.071 4.556 0.006 0.000 0.350 50 H C -0.804 174.535 175.328 0.018 0.000 1.238 50 H CA -0.959 55.093 56.048 0.007 0.000 1.124 50 H CB 1.229 30.981 29.762 -0.017 0.000 1.866 50 H HN 0.512 nan 8.280 nan 0.000 0.550 51 N N 0.900 119.670 118.700 0.117 0.000 2.411 51 N HA -0.061 4.683 4.740 0.006 0.000 0.261 51 N C 0.184 175.733 175.510 0.066 0.000 1.248 51 N CA 0.121 53.213 53.050 0.069 0.000 0.885 51 N CB 0.398 38.911 38.487 0.042 0.000 1.062 51 N HN 0.486 nan 8.380 nan 0.000 0.471 52 M N 3.495 123.106 119.600 0.017 0.000 2.576 52 M HA 0.083 4.567 4.480 0.006 0.000 0.322 52 M C 1.536 177.836 176.300 -0.002 0.000 1.184 52 M CA -0.191 55.111 55.300 0.003 0.000 0.967 52 M CB -0.585 31.978 32.600 -0.062 0.000 1.372 52 M HN 0.609 nan 8.290 nan 0.000 0.509 53 R N 0.505 120.998 120.500 -0.011 0.000 2.094 53 R HA -0.171 4.173 4.340 0.006 0.000 0.239 53 R C 1.430 177.519 176.300 -0.351 0.000 1.137 53 R CA 2.163 58.152 56.100 -0.184 0.000 0.943 53 R CB -0.079 30.064 30.300 -0.262 0.000 0.850 53 R HN 0.185 nan 8.270 nan 0.000 0.433 54 F N 0.388 120.367 119.950 0.047 0.000 2.187 54 F HA -0.029 4.502 4.527 0.006 0.000 0.295 54 F C 2.602 178.421 175.800 0.031 0.000 1.091 54 F CA 0.923 58.950 58.000 0.045 0.000 1.308 54 F CB -0.390 38.644 39.000 0.056 0.000 1.030 54 F HN 0.033 nan 8.300 nan 0.000 0.487 55 Q N 0.509 120.406 119.800 0.163 0.000 2.096 55 Q HA -0.162 4.181 4.340 0.006 0.000 0.204 55 Q C 1.313 177.338 176.000 0.043 0.000 0.982 55 Q CA 1.682 57.545 55.803 0.100 0.000 0.850 55 Q CB -0.209 28.586 28.738 0.094 0.000 0.901 55 Q HN 0.318 nan 8.270 nan 0.000 0.422 56 K N -1.572 118.832 120.400 0.006 0.000 2.413 56 K HA 0.286 4.610 4.320 0.006 0.000 0.204 56 K C 0.105 176.682 176.600 -0.039 0.000 1.041 56 K CA 0.339 56.616 56.287 -0.016 0.000 1.082 56 K CB 1.233 33.719 32.500 -0.023 0.000 0.871 56 K HN 0.227 nan 8.250 nan 0.000 0.535 57 G N 2.330 111.088 108.800 -0.070 0.000 2.323 57 G HA2 -0.272 3.691 3.960 0.006 0.000 0.292 57 G HA3 -0.272 3.691 3.960 0.006 0.000 0.292 57 G C -0.222 174.619 174.900 -0.097 0.000 1.040 57 G CA 0.722 45.762 45.100 -0.101 0.000 0.942 57 G HN 0.280 nan 8.290 nan 0.000 0.506 58 S N -0.676 114.961 115.700 -0.105 0.000 2.442 58 S HA 0.727 5.201 4.470 0.006 0.000 0.297 58 S C 1.245 175.793 174.600 -0.086 0.000 1.131 58 S CA 0.551 58.703 58.200 -0.079 0.000 1.092 58 S CB 1.366 64.533 63.200 -0.055 0.000 0.998 58 S HN 1.495 nan 8.310 nan 0.000 0.478 59 A N 3.418 126.191 122.820 -0.078 0.000 2.218 59 A HA 0.147 4.471 4.320 0.006 0.000 0.209 59 A C 1.801 179.323 177.584 -0.104 0.000 1.168 59 A CA 1.114 53.101 52.037 -0.083 0.000 0.804 59 A CB -0.474 18.480 19.000 -0.076 0.000 0.834 59 A HN 0.952 nan 8.150 nan 0.000 0.482 60 T N -3.738 110.762 114.554 -0.091 0.000 2.955 60 T HA 0.301 4.655 4.350 0.006 0.000 0.251 60 T C 0.614 175.262 174.700 -0.085 0.000 1.002 60 T CA -0.138 61.890 62.100 -0.120 0.000 0.970 60 T CB -0.401 68.415 68.868 -0.087 0.000 1.091 60 T HN 0.121 nan 8.240 nan 0.000 0.495 61 L N 2.991 124.200 121.223 -0.024 0.000 2.416 61 L HA 0.296 4.640 4.340 0.006 0.000 0.243 61 L C 0.671 177.611 176.870 0.116 0.000 1.373 61 L CA -0.332 54.520 54.840 0.020 0.000 1.227 61 L CB -0.830 41.222 42.059 -0.011 0.000 1.428 61 L HN 0.393 nan 8.230 nan 0.000 0.425 62 H N -0.161 118.901 119.070 -0.012 0.000 2.639 62 H HA 0.018 4.578 4.556 0.006 0.000 0.373 62 H C 1.264 176.602 175.328 0.017 0.000 1.372 62 H CA -0.056 55.995 56.048 0.005 0.000 1.448 62 H CB 1.246 31.014 29.762 0.010 0.000 1.544 62 H HN 0.507 nan 8.280 nan 0.000 0.615 63 G N 0.813 109.685 108.800 0.121 0.000 2.469 63 G HA2 -0.298 3.665 3.960 0.006 0.000 0.219 63 G HA3 -0.298 3.665 3.960 0.006 0.000 0.219 63 G C 1.260 176.221 174.900 0.101 0.000 1.150 63 G CA 1.097 46.253 45.100 0.093 0.000 0.763 63 G HN 0.599 nan 8.290 nan 0.000 0.561 64 E N 0.218 120.494 120.200 0.127 0.000 2.106 64 E HA -0.027 4.326 4.350 0.006 0.000 0.192 64 E C 2.522 179.179 176.600 0.096 0.000 0.984 64 E CA 0.506 56.974 56.400 0.113 0.000 0.806 64 E CB -0.105 29.668 29.700 0.122 0.000 0.750 64 E HN 0.344 nan 8.360 nan 0.000 0.458 65 I N 0.469 121.098 120.570 0.098 0.000 2.252 65 I HA -0.181 3.993 4.170 0.006 0.000 0.245 65 I C 2.346 178.491 176.117 0.047 0.000 1.102 65 I CA 1.145 62.484 61.300 0.067 0.000 1.385 65 I CB -1.287 36.736 38.000 0.038 0.000 1.064 65 I HN 0.102 nan 8.210 nan 0.000 0.414 66 S N 0.321 116.043 115.700 0.036 0.000 2.368 66 S HA -0.167 4.306 4.470 0.006 0.000 0.225 66 S C 2.105 176.707 174.600 0.004 0.000 1.030 66 S CA 2.139 60.336 58.200 -0.005 0.000 0.999 66 S CB -0.227 62.941 63.200 -0.052 0.000 0.844 66 S HN 0.472 nan 8.310 nan 0.000 0.459 67 T N 2.834 117.406 114.554 0.031 0.000 2.684 67 T HA -0.029 4.324 4.350 0.006 0.000 0.267 67 T C 1.725 176.450 174.700 0.041 0.000 1.036 67 T CA 1.618 63.743 62.100 0.043 0.000 1.148 67 T CB -0.452 68.460 68.868 0.073 0.000 0.863 67 T HN 0.333 nan 8.240 nan 0.000 0.436 68 L N 0.544 121.798 121.223 0.052 0.000 2.083 68 L HA -0.087 4.256 4.340 0.006 0.000 0.209 68 L C 2.773 179.663 176.870 0.034 0.000 1.083 68 L CA 1.250 56.119 54.840 0.048 0.000 0.752 68 L CB -0.468 41.627 42.059 0.060 0.000 0.899 68 L HN 0.233 nan 8.230 nan 0.000 0.433 69 E N 0.879 121.098 120.200 0.033 0.000 2.077 69 E HA -0.218 4.136 4.350 0.006 0.000 0.193 69 E C 1.765 178.370 176.600 0.008 0.000 0.989 69 E CA 1.612 58.026 56.400 0.023 0.000 0.800 69 E CB -0.130 29.577 29.700 0.012 0.000 0.746 69 E HN 0.457 nan 8.360 nan 0.000 0.452 70 N N -1.146 117.555 118.700 0.002 0.000 2.381 70 N HA -0.105 4.639 4.740 0.006 0.000 0.182 70 N C 1.220 176.725 175.510 -0.009 0.000 1.025 70 N CA 0.749 53.796 53.050 -0.006 0.000 0.888 70 N CB -0.051 38.431 38.487 -0.008 0.000 0.965 70 N HN 0.248 nan 8.380 nan 0.000 0.438 71 C N 0.666 119.960 119.300 -0.009 0.000 2.456 71 C HA 0.169 4.632 4.460 0.006 0.000 0.279 71 C C 1.518 176.483 174.990 -0.041 0.000 1.427 71 C CA 0.239 59.238 59.018 -0.033 0.000 1.778 71 C CB -1.591 26.123 27.740 -0.043 0.000 1.842 71 C HN 0.630 nan 8.230 nan 0.000 0.531 72 G N 0.261 109.051 108.800 -0.017 0.000 2.782 72 G HA2 -0.190 3.773 3.960 0.006 0.000 0.228 72 G HA3 -0.190 3.773 3.960 0.006 0.000 0.228 72 G C -0.539 174.361 174.900 -0.001 0.000 1.372 72 G CA -0.841 44.253 45.100 -0.009 0.000 0.862 72 G HN 0.542 nan 8.290 nan 0.000 0.547 73 R N -0.788 119.721 120.500 0.015 0.000 2.522 73 R HA 0.449 4.792 4.340 0.006 0.000 0.284 73 R C 0.226 176.527 176.300 0.001 0.000 1.032 73 R CA 0.328 56.451 56.100 0.039 0.000 1.049 73 R CB 0.102 30.427 30.300 0.041 0.000 0.956 73 R HN 0.450 nan 8.270 nan 0.000 0.422 74 L N 1.854 123.087 121.223 0.017 0.000 2.434 74 L HA 0.321 4.664 4.340 0.006 0.000 0.260 74 L C -0.060 176.829 176.870 0.033 0.000 0.983 74 L CA -0.935 53.857 54.840 -0.081 0.000 0.820 74 L CB 2.489 44.315 42.059 -0.388 0.000 1.361 74 L HN 0.538 nan 8.230 nan 0.000 0.410 75 E N 0.714 120.912 120.200 -0.004 0.000 2.398 75 E HA 0.029 4.382 4.350 0.006 0.000 0.263 75 E C 0.836 177.510 176.600 0.124 0.000 1.046 75 E CA 0.429 56.865 56.400 0.061 0.000 0.908 75 E CB 1.148 30.861 29.700 0.022 0.000 0.963 75 E HN 0.840 nan 8.360 nan 0.000 0.431 76 G N 3.432 112.361 108.800 0.215 0.000 2.469 76 G HA2 -0.362 3.601 3.960 0.006 0.000 0.220 76 G HA3 -0.362 3.601 3.960 0.006 0.000 0.220 76 G C 1.354 176.409 174.900 0.258 0.000 1.136 76 G CA 1.348 46.645 45.100 0.328 0.000 0.759 76 G HN 0.630 nan 8.290 nan 0.000 0.562 77 K N 0.298 120.772 120.400 0.124 0.000 2.211 77 K HA -0.002 4.321 4.320 0.006 0.000 0.204 77 K C 2.153 178.776 176.600 0.038 0.000 1.047 77 K CA 1.350 57.684 56.287 0.078 0.000 0.935 77 K CB -0.502 32.022 32.500 0.040 0.000 0.728 77 K HN 0.213 nan 8.250 nan 0.000 0.452 78 V N 1.113 121.003 119.914 -0.040 0.000 2.343 78 V HA -0.251 3.873 4.120 0.006 0.000 0.247 78 V C 1.893 177.891 176.094 -0.160 0.000 1.051 78 V CA 1.648 63.849 62.300 -0.165 0.000 1.036 78 V CB -0.830 30.785 31.823 -0.346 0.000 0.654 78 V HN 0.286 nan 8.190 nan 0.000 0.451 79 Y N 0.249 120.546 120.300 -0.005 0.000 2.421 79 Y HA -0.070 4.481 4.550 0.002 0.000 0.292 79 Y C 2.358 178.278 175.900 0.034 0.000 1.136 79 Y CA 0.684 58.786 58.100 0.005 0.000 1.255 79 Y CB -0.234 38.246 38.460 0.034 0.000 0.991 79 Y HN 0.131 nan 8.280 nan 0.000 0.552 80 K N -0.108 120.400 120.400 0.180 0.000 2.442 80 K HA -0.130 4.193 4.320 0.006 0.000 0.198 80 K C 0.068 176.712 176.600 0.075 0.000 1.042 80 K CA 1.001 57.359 56.287 0.118 0.000 0.958 80 K CB -0.118 32.435 32.500 0.088 0.000 0.766 80 K HN 0.259 nan 8.250 nan 0.000 0.474 81 D N 1.013 121.450 120.400 0.061 0.000 2.963 81 D HA 0.042 4.686 4.640 0.006 0.000 0.361 81 D C -0.860 175.471 176.300 0.052 0.000 1.317 81 D CA -0.195 53.835 54.000 0.051 0.000 0.832 81 D CB 0.360 41.184 40.800 0.039 0.000 1.135 81 D HN 0.092 nan 8.370 nan 0.000 0.476 82 T N -3.160 111.434 114.554 0.066 0.000 2.907 82 T HA 0.764 5.118 4.350 0.006 0.000 0.290 82 T C -0.173 174.562 174.700 0.059 0.000 1.066 82 T CA -0.641 61.496 62.100 0.062 0.000 1.012 82 T CB 2.034 70.937 68.868 0.058 0.000 1.184 82 T HN -0.132 nan 8.240 nan 0.000 0.522 83 T N 1.735 116.308 114.554 0.033 0.000 2.881 83 T HA 0.565 4.918 4.350 0.006 0.000 0.290 83 T C -1.206 173.395 174.700 -0.164 0.000 1.000 83 T CA -0.587 61.453 62.100 -0.099 0.000 0.978 83 T CB 1.321 70.062 68.868 -0.212 0.000 0.997 83 T HN 0.704 nan 8.240 nan 0.000 0.443 84 L N 4.292 125.409 121.223 -0.178 0.000 2.264 84 L HA 0.556 4.899 4.340 0.006 0.000 0.289 84 L C -1.504 175.225 176.870 -0.235 0.000 1.044 84 L CA -0.426 54.358 54.840 -0.093 0.000 0.807 84 L CB 0.108 42.173 42.059 0.010 0.000 1.192 84 L HN 0.581 nan 8.230 nan 0.000 0.425 85 Y N 3.177 123.527 120.300 0.083 0.000 2.320 85 Y HA 0.580 5.134 4.550 0.006 0.000 0.334 85 Y C 0.618 176.569 175.900 0.084 0.000 1.055 85 Y CA -0.319 57.832 58.100 0.085 0.000 1.143 85 Y CB 1.806 40.316 38.460 0.084 0.000 1.193 85 Y HN 0.607 nan 8.280 nan 0.000 0.477 86 T N 0.498 115.171 114.554 0.198 0.000 2.886 86 T HA 0.208 4.561 4.350 0.006 0.000 0.292 86 T C 0.863 175.658 174.700 0.158 0.000 1.012 86 T CA -0.245 61.951 62.100 0.160 0.000 0.982 86 T CB 0.951 69.897 68.868 0.129 0.000 1.018 86 T HN 0.787 nan 8.240 nan 0.000 0.451 87 T N 2.852 117.490 114.554 0.140 0.000 2.995 87 T HA 0.148 4.501 4.350 0.006 0.000 0.269 87 T C 0.586 175.354 174.700 0.114 0.000 1.091 87 T CA 0.409 62.589 62.100 0.133 0.000 1.128 87 T CB -0.149 68.795 68.868 0.127 0.000 0.891 87 T HN 0.349 nan 8.240 nan 0.000 0.492 88 L N 0.923 122.217 121.223 0.117 0.000 2.370 88 L HA 0.655 4.998 4.340 0.006 0.000 0.266 88 L C -0.028 176.963 176.870 0.202 0.000 1.002 88 L CA -0.788 54.141 54.840 0.147 0.000 0.818 88 L CB 2.169 44.301 42.059 0.123 0.000 1.325 88 L HN 0.076 nan 8.230 nan 0.000 0.418 89 S N 4.885 120.732 115.700 0.245 0.000 2.558 89 S HA 0.208 4.681 4.470 0.006 0.000 0.293 89 S C -2.293 172.512 174.600 0.342 0.000 1.292 89 S CA -0.689 57.653 58.200 0.237 0.000 1.063 89 S CB 0.099 63.408 63.200 0.182 0.000 0.831 89 S HN 0.508 nan 8.310 nan 0.000 0.499 90 P HA 0.173 nan 4.420 nan 0.000 0.271 90 P C 0.483 178.004 177.300 0.368 0.000 1.216 90 P CA -0.612 62.653 63.100 0.276 0.000 0.771 90 P CB -0.075 31.726 31.700 0.169 0.000 0.864 91 C N 2.366 121.921 119.300 0.425 0.000 2.711 91 C HA 0.215 4.678 4.460 0.006 0.000 0.306 91 C C 1.850 176.985 174.990 0.242 0.000 1.479 91 C CA -0.253 59.031 59.018 0.443 0.000 2.271 91 C CB -0.674 27.297 27.740 0.385 0.000 2.155 91 C HN 0.553 nan 8.230 nan 0.000 0.674 92 D N -0.392 120.115 120.400 0.179 0.000 2.178 92 D HA -0.159 4.484 4.640 0.006 0.000 0.201 92 D C 1.900 178.240 176.300 0.067 0.000 0.980 92 D CA 1.831 55.887 54.000 0.094 0.000 0.842 92 D CB -0.236 40.588 40.800 0.039 0.000 0.948 92 D HN 0.760 nan 8.370 nan 0.000 0.472 93 M N 0.153 119.784 119.600 0.051 0.000 2.098 93 M HA -0.144 4.340 4.480 0.006 0.000 0.262 93 M C 2.242 178.557 176.300 0.026 0.000 1.072 93 M CA 1.400 56.699 55.300 -0.001 0.000 1.133 93 M CB -0.030 32.517 32.600 -0.088 0.000 1.344 93 M HN -0.000 nan 8.290 nan 0.000 0.414 94 C N 0.455 119.801 119.300 0.077 0.000 2.425 94 C HA -0.103 4.360 4.460 0.006 0.000 0.277 94 C C 2.635 177.667 174.990 0.069 0.000 1.280 94 C CA 1.491 60.565 59.018 0.093 0.000 1.744 94 C CB -1.356 26.483 27.740 0.165 0.000 1.989 94 C HN 0.632 nan 8.230 nan 0.000 0.491 95 T N 0.685 115.289 114.554 0.083 0.000 2.684 95 T HA -0.099 4.254 4.350 0.006 0.000 0.267 95 T C 2.008 176.719 174.700 0.019 0.000 1.036 95 T CA 1.932 64.064 62.100 0.054 0.000 1.148 95 T CB -0.642 68.295 68.868 0.115 0.000 0.863 95 T HN 0.697 nan 8.240 nan 0.000 0.436 96 G N 0.953 109.779 108.800 0.043 0.000 2.442 96 G HA2 -0.073 3.890 3.960 0.006 0.000 0.219 96 G HA3 -0.073 3.890 3.960 0.006 0.000 0.219 96 G C 1.811 176.690 174.900 -0.035 0.000 1.141 96 G CA 0.974 46.085 45.100 0.020 0.000 0.763 96 G HN 0.590 nan 8.290 nan 0.000 0.554 97 A N 0.813 123.621 122.820 -0.020 0.000 1.877 97 A HA 0.037 4.360 4.320 0.006 0.000 0.216 97 A C 2.401 179.988 177.584 0.005 0.000 1.186 97 A CA 1.315 53.346 52.037 -0.011 0.000 0.620 97 A CB -0.369 18.663 19.000 0.053 0.000 0.822 97 A HN 0.374 nan 8.150 nan 0.000 0.443 98 I N -0.378 120.183 120.570 -0.015 0.000 2.163 98 I HA -0.281 3.893 4.170 0.006 0.000 0.243 98 I C 2.322 178.373 176.117 -0.109 0.000 1.085 98 I CA 1.456 62.728 61.300 -0.047 0.000 1.347 98 I CB -0.325 37.607 38.000 -0.113 0.000 1.044 98 I HN 0.315 nan 8.210 nan 0.000 0.408 99 I N -0.264 120.184 120.570 -0.203 0.000 2.202 99 I HA -0.309 3.864 4.170 0.006 0.000 0.242 99 I C 2.643 178.738 176.117 -0.036 0.000 1.091 99 I CA 1.128 62.336 61.300 -0.153 0.000 1.368 99 I CB -0.341 37.568 38.000 -0.152 0.000 1.058 99 I HN 0.317 nan 8.210 nan 0.000 0.410 100 M N 0.191 119.723 119.600 -0.112 0.000 2.108 100 M HA -0.268 4.216 4.480 0.006 0.000 0.261 100 M C 2.071 178.208 176.300 -0.271 0.000 1.066 100 M CA 2.199 57.369 55.300 -0.217 0.000 1.107 100 M CB -0.504 31.886 32.600 -0.349 0.000 1.356 100 M HN 0.223 nan 8.290 nan 0.000 0.406 101 Y N -0.349 119.847 120.300 -0.174 0.000 2.511 101 Y HA 0.155 4.707 4.550 0.004 0.000 0.279 101 Y C 1.462 177.301 175.900 -0.101 0.000 1.157 101 Y CA 0.395 58.310 58.100 -0.307 0.000 1.300 101 Y CB -0.020 37.976 38.460 -0.773 0.000 1.052 101 Y HN 0.562 nan 8.280 nan 0.000 0.529 102 G N 1.317 110.209 108.800 0.154 0.000 2.160 102 G HA2 -0.315 3.648 3.960 0.006 0.000 0.244 102 G HA3 -0.315 3.648 3.960 0.006 0.000 0.244 102 G C 0.021 175.061 174.900 0.232 0.000 1.022 102 G CA -0.082 45.140 45.100 0.205 0.000 0.741 102 G HN 0.329 nan 8.290 nan 0.000 0.508 103 I N 1.783 122.509 120.570 0.260 0.000 2.581 103 I HA 0.085 4.258 4.170 0.006 0.000 0.285 103 I C 0.104 176.381 176.117 0.268 0.000 1.129 103 I CA -1.373 60.062 61.300 0.225 0.000 1.397 103 I CB 0.994 39.101 38.000 0.177 0.000 1.399 103 I HN 0.014 nan 8.210 nan 0.000 0.537 104 P HA -0.105 nan 4.420 nan 0.000 0.223 104 P C 0.354 177.713 177.300 0.098 0.000 1.151 104 P CA 1.009 64.144 63.100 0.058 0.000 0.787 104 P CB 0.401 32.101 31.700 -0.001 0.000 0.788 105 R N -0.939 119.616 120.500 0.091 0.000 2.574 105 R HA 0.521 4.864 4.340 0.006 0.000 0.288 105 R C -1.819 174.469 176.300 -0.019 0.000 1.004 105 R CA -0.565 55.556 56.100 0.036 0.000 0.895 105 R CB 1.828 32.130 30.300 0.004 0.000 1.191 105 R HN -0.033 nan 8.270 nan 0.000 0.444 106 C N 4.976 124.260 119.300 -0.026 0.000 2.364 106 C HA 0.633 5.096 4.460 0.006 0.000 0.324 106 C C -0.937 174.008 174.990 -0.076 0.000 1.234 106 C CA -0.364 58.614 59.018 -0.067 0.000 1.417 106 C CB 0.876 28.610 27.740 -0.011 0.000 2.101 106 C HN 0.575 nan 8.230 nan 0.000 0.466 107 V N 7.109 126.924 119.914 -0.164 0.000 2.370 107 V HA 0.463 4.587 4.120 0.006 0.000 0.283 107 V C -0.035 176.093 176.094 0.057 0.000 1.023 107 V CA -0.334 61.936 62.300 -0.049 0.000 0.857 107 V CB 1.530 33.320 31.823 -0.056 0.000 0.985 107 V HN 0.731 nan 8.190 nan 0.000 0.443 108 V N 4.514 124.479 119.914 0.085 0.000 2.398 108 V HA 0.437 4.561 4.120 0.006 0.000 0.286 108 V C 1.345 177.507 176.094 0.114 0.000 1.026 108 V CA 0.422 62.784 62.300 0.105 0.000 0.868 108 V CB 1.315 33.192 31.823 0.089 0.000 0.982 108 V HN 0.929 nan 8.190 nan 0.000 0.443 109 G N 4.469 113.343 108.800 0.124 0.000 2.453 109 G HA2 -0.009 3.954 3.960 0.006 0.000 0.215 109 G HA3 -0.009 3.954 3.960 0.006 0.000 0.215 109 G C 0.313 175.259 174.900 0.076 0.000 1.201 109 G CA 1.253 46.415 45.100 0.104 0.000 0.784 109 G HN 0.841 nan 8.290 nan 0.000 0.545 110 E N -1.770 118.479 120.200 0.082 0.000 2.407 110 E HA 0.353 4.706 4.350 0.006 0.000 0.279 110 E C -0.741 175.913 176.600 0.090 0.000 1.012 110 E CA -0.783 55.658 56.400 0.068 0.000 0.800 110 E CB 0.405 30.133 29.700 0.046 0.000 1.276 110 E HN 0.333 nan 8.360 nan 0.000 0.452 111 N N 0.611 119.357 118.700 0.075 0.000 2.377 111 N HA 0.167 4.910 4.740 0.006 0.000 0.259 111 N C -0.274 175.274 175.510 0.063 0.000 1.332 111 N CA -0.270 52.829 53.050 0.082 0.000 0.877 111 N CB 0.818 39.337 38.487 0.054 0.000 1.299 111 N HN 0.172 nan 8.380 nan 0.000 0.501 112 V N 0.586 120.538 119.914 0.064 0.000 2.685 112 V HA -0.004 4.119 4.120 0.006 0.000 0.244 112 V C 1.812 177.950 176.094 0.073 0.000 1.054 112 V CA 0.912 63.243 62.300 0.052 0.000 1.076 112 V CB -0.183 31.659 31.823 0.032 0.000 0.725 112 V HN 0.464 nan 8.190 nan 0.000 0.467 113 N N -0.881 117.871 118.700 0.087 0.000 2.446 113 N HA 0.079 4.822 4.740 0.006 0.000 0.179 113 N C -0.181 175.494 175.510 0.275 0.000 1.054 113 N CA 0.591 53.699 53.050 0.096 0.000 0.905 113 N CB 0.716 39.193 38.487 -0.017 0.000 0.973 113 N HN 0.477 nan 8.380 nan 0.000 0.448 114 F N 0.077 120.101 119.950 0.123 0.000 2.690 114 F HA 0.366 4.896 4.527 0.005 0.000 0.311 114 F C -1.697 174.204 175.800 0.167 0.000 1.111 114 F CA -0.955 57.181 58.000 0.227 0.000 1.003 114 F CB 1.227 40.467 39.000 0.401 0.000 1.283 114 F HN -0.371 nan 8.300 nan 0.000 0.442 115 K N 3.785 123.689 120.400 -0.827 0.000 2.561 115 K HA 0.629 4.952 4.320 0.006 0.000 0.254 115 K C -1.524 174.607 176.600 -0.781 0.000 0.942 115 K CA -0.442 55.499 56.287 -0.576 0.000 0.818 115 K CB 1.937 34.313 32.500 -0.207 0.000 1.306 115 K HN 0.819 nan 8.250 nan 0.000 0.435 116 S N 2.056 117.460 115.700 -0.493 0.000 2.786 116 S HA 0.388 4.861 4.470 0.006 0.000 0.307 116 S C 0.631 175.174 174.600 -0.094 0.000 1.121 116 S CA -0.758 57.286 58.200 -0.260 0.000 0.975 116 S CB 1.435 64.625 63.200 -0.017 0.000 1.220 116 S HN 0.678 nan 8.310 nan 0.000 0.550 117 K N -0.106 120.269 120.400 -0.042 0.000 2.515 117 K HA 0.037 4.361 4.320 0.006 0.000 0.196 117 K C 1.871 178.498 176.600 0.045 0.000 1.038 117 K CA 0.795 57.075 56.287 -0.012 0.000 0.967 117 K CB -0.698 31.779 32.500 -0.037 0.000 0.780 117 K HN 0.778 nan 8.250 nan 0.000 0.483 118 G N 1.027 109.865 108.800 0.064 0.000 2.448 118 G HA2 -0.241 3.722 3.960 0.006 0.000 0.218 118 G HA3 -0.241 3.722 3.960 0.006 0.000 0.218 118 G C 1.239 176.212 174.900 0.122 0.000 1.135 118 G CA 0.288 45.470 45.100 0.136 0.000 0.784 118 G HN 0.328 nan 8.290 nan 0.000 0.543 119 E N 0.222 120.467 120.200 0.076 0.000 2.058 119 E HA -0.176 4.177 4.350 0.006 0.000 0.194 119 E C 2.324 178.963 176.600 0.066 0.000 0.997 119 E CA 1.245 57.681 56.400 0.061 0.000 0.801 119 E CB -0.091 29.633 29.700 0.039 0.000 0.746 119 E HN 0.473 nan 8.360 nan 0.000 0.450 120 K N -0.473 119.971 120.400 0.074 0.000 2.155 120 K HA -0.184 4.140 4.320 0.006 0.000 0.203 120 K C 2.149 178.827 176.600 0.130 0.000 1.052 120 K CA 0.947 57.282 56.287 0.081 0.000 0.948 120 K CB -0.224 32.317 32.500 0.068 0.000 0.728 120 K HN 0.132 nan 8.250 nan 0.000 0.448 121 Y N 1.809 122.113 120.300 0.007 0.000 2.224 121 Y HA -0.151 4.402 4.550 0.005 0.000 0.289 121 Y C 1.714 177.625 175.900 0.017 0.000 1.146 121 Y CA 1.226 59.331 58.100 0.009 0.000 1.182 121 Y CB -0.289 38.170 38.460 -0.002 0.000 0.983 121 Y HN 0.001 nan 8.280 nan 0.000 0.524 122 L N -0.259 120.949 121.223 -0.025 0.000 2.042 122 L HA -0.319 4.024 4.340 0.006 0.000 0.210 122 L C 2.496 179.366 176.870 0.000 0.000 1.076 122 L CA 1.893 56.667 54.840 -0.110 0.000 0.749 122 L CB -0.556 41.465 42.059 -0.064 0.000 0.893 122 L HN 0.284 nan 8.230 nan 0.000 0.432 123 Q N -0.865 118.948 119.800 0.022 0.000 2.079 123 Q HA -0.180 4.164 4.340 0.006 0.000 0.200 123 Q C 2.268 178.273 176.000 0.007 0.000 0.974 123 Q CA 2.040 57.863 55.803 0.032 0.000 0.840 123 Q CB -0.242 28.517 28.738 0.035 0.000 0.898 123 Q HN 0.643 nan 8.270 nan 0.000 0.430 124 T N -0.912 113.639 114.554 -0.006 0.000 2.881 124 T HA -0.086 4.267 4.350 0.006 0.000 0.270 124 T C 1.610 176.269 174.700 -0.068 0.000 1.068 124 T CA 0.682 62.774 62.100 -0.013 0.000 1.131 124 T CB -0.007 68.885 68.868 0.041 0.000 0.871 124 T HN 0.045 nan 8.240 nan 0.000 0.479 125 R N 1.081 121.499 120.500 -0.138 0.000 2.310 125 R HA 0.310 4.654 4.340 0.006 0.000 0.202 125 R C 1.862 178.157 176.300 -0.009 0.000 0.933 125 R CA 0.612 56.646 56.100 -0.111 0.000 1.054 125 R CB -0.354 29.808 30.300 -0.229 0.000 0.985 125 R HN 0.698 nan 8.270 nan 0.000 0.489 126 G N 0.653 109.443 108.800 -0.016 0.000 2.176 126 G HA2 -0.210 3.753 3.960 0.006 0.000 0.232 126 G HA3 -0.210 3.753 3.960 0.006 0.000 0.232 126 G C 0.040 174.848 174.900 -0.153 0.000 0.986 126 G CA -0.272 44.773 45.100 -0.091 0.000 0.643 126 G HN 0.430 nan 8.290 nan 0.000 0.522 127 H N 0.521 119.557 119.070 -0.056 0.000 2.482 127 H HA 0.460 5.019 4.556 0.004 0.000 0.344 127 H C -0.032 175.282 175.328 -0.023 0.000 1.151 127 H CA -0.046 55.981 56.048 -0.036 0.000 1.300 127 H CB 1.560 31.298 29.762 -0.041 0.000 1.494 127 H HN 0.410 nan 8.280 nan 0.000 0.542 128 E N 1.965 122.219 120.200 0.089 0.000 2.174 128 E HA 0.311 4.664 4.350 0.006 0.000 0.282 128 E C -1.274 175.359 176.600 0.055 0.000 0.992 128 E CA -0.658 55.773 56.400 0.052 0.000 0.803 128 E CB 0.891 30.607 29.700 0.028 0.000 1.090 128 E HN 0.208 nan 8.360 nan 0.000 0.396 129 V N 5.216 125.157 119.914 0.045 0.000 2.417 129 V HA 0.314 4.437 4.120 0.006 0.000 0.291 129 V C -0.451 175.663 176.094 0.033 0.000 1.024 129 V CA -0.777 61.546 62.300 0.038 0.000 0.861 129 V CB 1.686 33.534 31.823 0.041 0.000 0.985 129 V HN 0.508 nan 8.190 nan 0.000 0.436 130 V N 5.697 125.630 119.914 0.032 0.000 2.407 130 V HA 0.407 4.530 4.120 0.006 0.000 0.291 130 V C -0.238 175.886 176.094 0.050 0.000 1.018 130 V CA -0.614 61.710 62.300 0.039 0.000 0.842 130 V CB 2.010 33.859 31.823 0.044 0.000 0.996 130 V HN 0.603 nan 8.190 nan 0.000 0.426 131 V N 6.195 126.138 119.914 0.048 0.000 2.333 131 V HA 0.146 4.269 4.120 0.006 0.000 0.274 131 V C 1.061 177.186 176.094 0.051 0.000 1.028 131 V CA 0.047 62.379 62.300 0.053 0.000 0.851 131 V CB 1.455 33.305 31.823 0.045 0.000 1.000 131 V HN 0.826 nan 8.190 nan 0.000 0.456 132 V N 0.944 120.896 119.914 0.063 0.000 3.129 132 V HA 0.065 4.188 4.120 0.006 0.000 0.259 132 V C 1.023 177.137 176.094 0.034 0.000 1.116 132 V CA 1.044 63.377 62.300 0.054 0.000 1.127 132 V CB -0.835 31.030 31.823 0.071 0.000 0.742 132 V HN 0.975 nan 8.190 nan 0.000 0.474 133 D N 1.141 121.561 120.400 0.034 0.000 2.705 133 D HA -0.202 4.441 4.640 0.006 0.000 0.240 133 D C -0.148 176.154 176.300 0.002 0.000 1.137 133 D CA 1.053 55.064 54.000 0.019 0.000 0.677 133 D CB -1.728 39.081 40.800 0.014 0.000 1.049 133 D HN 0.812 nan 8.370 nan 0.000 0.427 134 D N 0.646 121.047 120.400 0.002 0.000 2.343 134 D HA -0.006 4.637 4.640 0.006 0.000 0.255 134 D C 1.217 177.482 176.300 -0.059 0.000 1.187 134 D CA -0.119 53.861 54.000 -0.033 0.000 0.875 134 D CB 0.836 41.620 40.800 -0.027 0.000 1.136 134 D HN 0.225 nan 8.370 nan 0.000 0.469 135 E N 3.821 123.973 120.200 -0.081 0.000 2.204 135 E HA -0.145 4.209 4.350 0.006 0.000 0.194 135 E C 1.817 178.340 176.600 -0.128 0.000 0.989 135 E CA 0.693 57.041 56.400 -0.086 0.000 0.824 135 E CB 0.111 29.764 29.700 -0.079 0.000 0.756 135 E HN 0.575 nan 8.360 nan 0.000 0.477 136 R N 0.111 120.476 120.500 -0.225 0.000 2.075 136 R HA -0.059 4.285 4.340 0.006 0.000 0.232 136 R C 2.593 178.782 176.300 -0.184 0.000 1.126 136 R CA 1.478 57.358 56.100 -0.366 0.000 0.963 136 R CB -0.501 29.251 30.300 -0.915 0.000 0.858 136 R HN 0.166 nan 8.270 nan 0.000 0.435 137 C N 0.972 120.214 119.300 -0.096 0.000 2.453 137 C HA -0.035 4.428 4.460 0.006 0.000 0.277 137 C C 2.371 177.368 174.990 0.012 0.000 1.262 137 C CA 0.535 59.592 59.018 0.065 0.000 1.718 137 C CB -0.569 27.219 27.740 0.080 0.000 2.031 137 C HN 0.455 nan 8.230 nan 0.000 0.480 138 K N 1.092 121.481 120.400 -0.018 0.000 2.063 138 K HA -0.215 4.109 4.320 0.006 0.000 0.208 138 K C 2.143 178.717 176.600 -0.043 0.000 1.048 138 K CA 1.393 57.664 56.287 -0.026 0.000 0.928 138 K CB -0.271 32.215 32.500 -0.023 0.000 0.713 138 K HN 0.500 nan 8.250 nan 0.000 0.442 139 K N 1.312 121.681 120.400 -0.052 0.000 2.026 139 K HA -0.118 4.206 4.320 0.006 0.000 0.208 139 K C 2.129 178.683 176.600 -0.077 0.000 1.048 139 K CA 1.167 57.416 56.287 -0.063 0.000 0.929 139 K CB -0.107 32.349 32.500 -0.074 0.000 0.713 139 K HN 0.083 nan 8.250 nan 0.000 0.439 140 I N 0.404 120.931 120.570 -0.072 0.000 2.315 140 I HA -0.241 3.933 4.170 0.006 0.000 0.248 140 I C 2.032 178.094 176.117 -0.091 0.000 1.117 140 I CA 0.826 62.043 61.300 -0.138 0.000 1.404 140 I CB 0.113 38.048 38.000 -0.109 0.000 1.071 140 I HN 0.337 nan 8.210 nan 0.000 0.419 141 M N 0.243 119.797 119.600 -0.078 0.000 2.288 141 M HA -0.152 4.331 4.480 0.006 0.000 0.266 141 M C 2.160 178.386 176.300 -0.123 0.000 1.072 141 M CA 1.423 56.647 55.300 -0.127 0.000 1.132 141 M CB -0.904 31.582 32.600 -0.190 0.000 1.386 141 M HN 0.158 nan 8.290 nan 0.000 0.432 142 K N -0.006 120.339 120.400 -0.093 0.000 2.097 142 K HA -0.226 4.097 4.320 0.006 0.000 0.206 142 K C 1.986 178.547 176.600 -0.065 0.000 1.049 142 K CA 1.507 57.744 56.287 -0.083 0.000 0.933 142 K CB -0.077 32.388 32.500 -0.057 0.000 0.717 142 K HN 0.368 nan 8.250 nan 0.000 0.442 143 Q N -0.383 119.392 119.800 -0.041 0.000 2.084 143 Q HA -0.193 4.150 4.340 0.006 0.000 0.202 143 Q C 1.951 177.971 176.000 0.033 0.000 0.978 143 Q CA 1.592 57.388 55.803 -0.013 0.000 0.844 143 Q CB -0.179 28.541 28.738 -0.029 0.000 0.898 143 Q HN 0.387 nan 8.270 nan 0.000 0.426 144 F N 0.735 120.654 119.950 -0.052 0.000 2.134 144 F HA -0.156 4.374 4.527 0.006 0.000 0.299 144 F C 1.782 177.504 175.800 -0.129 0.000 1.097 144 F CA 1.343 59.322 58.000 -0.036 0.000 1.264 144 F CB -0.068 38.907 39.000 -0.042 0.000 1.001 144 F HN 0.056 nan 8.300 nan 0.000 0.479 145 I N 0.103 120.588 120.570 -0.142 0.000 2.286 145 I HA -0.278 3.895 4.170 0.006 0.000 0.248 145 I C 1.853 177.847 176.117 -0.205 0.000 1.115 145 I CA 1.294 62.444 61.300 -0.250 0.000 1.392 145 I CB -0.576 37.236 38.000 -0.314 0.000 1.065 145 I HN 0.119 nan 8.210 nan 0.000 0.418 146 D N 0.857 121.167 120.400 -0.149 0.000 2.097 146 D HA -0.146 4.497 4.640 0.006 0.000 0.197 146 D C 2.104 178.324 176.300 -0.132 0.000 0.984 146 D CA 1.282 55.217 54.000 -0.109 0.000 0.826 146 D CB -0.170 40.588 40.800 -0.070 0.000 0.973 146 D HN 0.439 nan 8.370 nan 0.000 0.460 147 E N 0.149 120.246 120.200 -0.171 0.000 2.112 147 E HA 0.026 4.379 4.350 0.006 0.000 0.190 147 E C 0.652 177.092 176.600 -0.267 0.000 0.979 147 E CA 0.553 56.844 56.400 -0.182 0.000 0.814 147 E CB 0.221 29.829 29.700 -0.153 0.000 0.762 147 E HN 0.065 nan 8.360 nan 0.000 0.460 148 R N 1.068 121.294 120.500 -0.457 0.000 2.748 148 R HA 0.142 4.485 4.340 0.006 0.000 0.283 148 R C -2.022 174.040 176.300 -0.397 0.000 1.507 148 R CA -1.093 54.709 56.100 -0.495 0.000 1.666 148 R CB 0.909 30.709 30.300 -0.833 0.000 1.237 148 R HN 0.067 nan 8.270 nan 0.000 0.633 149 P HA -0.278 nan 4.420 nan 0.000 0.216 149 P C 0.983 178.151 177.300 -0.220 0.000 1.150 149 P CA 1.386 64.336 63.100 -0.250 0.000 0.837 149 P CB 0.402 32.003 31.700 -0.165 0.000 0.786 150 Q N 0.206 119.992 119.800 -0.022 0.000 2.119 150 Q HA -0.152 4.192 4.340 0.006 0.000 0.201 150 Q C 1.442 177.549 176.000 0.179 0.000 0.972 150 Q CA 1.609 57.496 55.803 0.141 0.000 0.847 150 Q CB -1.436 27.379 28.738 0.128 0.000 0.903 150 Q HN 0.199 nan 8.270 nan 0.000 0.433 151 D N 0.379 120.872 120.400 0.155 0.000 2.144 151 D HA -0.115 4.528 4.640 0.006 0.000 0.200 151 D C 1.590 178.175 176.300 0.475 0.000 0.978 151 D CA 0.886 55.108 54.000 0.370 0.000 0.833 151 D CB -0.581 40.402 40.800 0.306 0.000 0.961 151 D HN 0.437 nan 8.370 nan 0.000 0.470 152 W N 0.715 122.109 121.300 0.155 0.000 2.355 152 W HA -0.213 4.451 4.660 0.005 0.000 0.309 152 W C 1.774 178.361 176.519 0.115 0.000 1.206 152 W CA 0.762 58.208 57.345 0.169 0.000 1.284 152 W CB -0.515 28.939 29.460 -0.010 0.000 1.145 152 W HN -0.061 nan 8.180 nan 0.000 0.502 153 F N 1.014 120.949 119.950 -0.026 0.000 2.161 153 F HA -0.260 4.270 4.527 0.005 0.000 0.300 153 F C 2.605 178.306 175.800 -0.164 0.000 1.089 153 F CA 1.663 59.553 58.000 -0.184 0.000 1.282 153 F CB -0.635 38.350 39.000 -0.025 0.000 1.010 153 F HN -0.014 nan 8.300 nan 0.000 0.485 154 E N 0.608 120.897 120.200 0.149 0.000 2.106 154 E HA -0.278 4.075 4.350 0.006 0.000 0.192 154 E C 1.565 178.167 176.600 0.004 0.000 0.984 154 E CA 1.494 57.943 56.400 0.081 0.000 0.806 154 E CB -0.154 29.618 29.700 0.119 0.000 0.750 154 E HN 0.290 nan 8.360 nan 0.000 0.458 155 D N 0.135 120.524 120.400 -0.019 0.000 2.264 155 D HA -0.123 4.521 4.640 0.006 0.000 0.208 155 D C 1.620 177.814 176.300 -0.178 0.000 0.966 155 D CA 1.066 55.033 54.000 -0.056 0.000 0.864 155 D CB 0.012 40.797 40.800 -0.024 0.000 0.933 155 D HN 0.452 nan 8.370 nan 0.000 0.499 156 I N -4.917 115.422 120.570 -0.385 0.000 3.877 156 I HA 0.480 4.653 4.170 0.006 0.000 0.332 156 I C 1.086 177.139 176.117 -0.106 0.000 1.525 156 I CA -0.100 61.011 61.300 -0.316 0.000 1.146 156 I CB 0.264 37.906 38.000 -0.597 0.000 1.137 156 I HN -0.034 nan 8.210 nan 0.000 0.424 157 G N 1.259 110.019 108.800 -0.067 0.000 2.225 157 G HA2 -0.259 3.704 3.960 0.006 0.000 0.267 157 G HA3 -0.259 3.704 3.960 0.006 0.000 0.267 157 G C -0.093 174.786 174.900 -0.036 0.000 1.024 157 G CA 0.526 45.604 45.100 -0.036 0.000 0.784 157 G HN 0.680 nan 8.290 nan 0.000 0.507 158 E N 0.000 120.179 120.200 -0.035 0.000 2.725 158 E HA 0.000 4.353 4.350 0.006 0.000 0.291 158 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 158 E CB 0.000 29.622 29.700 -0.130 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440