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_A 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 0.000 174.585 174.600 -0.025 0.000 1.055 8 S CA 0.000 58.228 58.200 0.047 0.000 1.107 8 S CB 0.000 63.212 63.200 0.021 0.000 0.593 9 K N 0.795 121.087 120.400 -0.180 0.000 2.280 9 K HA -0.001 4.343 4.320 0.039 0.000 0.202 9 K C 0.738 177.062 176.600 -0.459 0.000 1.047 9 K CA 1.529 57.568 56.287 -0.414 0.000 0.942 9 K CB -0.265 31.820 32.500 -0.691 0.000 0.739 9 K HN 0.698 nan 8.250 nan 0.000 0.457 10 W N 0.981 122.322 121.300 0.069 0.000 3.220 10 W HA 0.150 4.833 4.660 0.038 0.000 0.328 10 W C 0.887 177.407 176.519 0.001 0.000 1.205 10 W CA -0.814 56.552 57.345 0.036 0.000 1.773 10 W CB 0.526 30.025 29.460 0.064 0.000 1.086 10 W HN 0.037 nan 8.180 nan 0.000 0.622 11 D N 0.598 121.139 120.400 0.236 0.000 2.182 11 D HA -0.200 4.463 4.640 0.039 0.000 0.201 11 D C 1.868 178.195 176.300 0.044 0.000 0.986 11 D CA 1.397 55.542 54.000 0.243 0.000 0.847 11 D CB -0.264 40.699 40.800 0.271 0.000 0.942 11 D HN 0.353 nan 8.370 nan 0.000 0.467 12 Q N 0.118 119.933 119.800 0.025 0.000 2.083 12 Q HA -0.098 4.265 4.340 0.039 0.000 0.198 12 Q C 2.139 178.114 176.000 -0.042 0.000 0.969 12 Q CA 0.825 56.626 55.803 -0.004 0.000 0.838 12 Q CB 0.040 28.779 28.738 0.002 0.000 0.900 12 Q HN 0.220 nan 8.270 nan 0.000 0.436 13 K N 0.319 120.704 120.400 -0.025 0.000 2.002 13 K HA -0.143 4.200 4.320 0.039 0.000 0.209 13 K C 2.054 178.528 176.600 -0.209 0.000 1.048 13 K CA 1.487 57.750 56.287 -0.040 0.000 0.930 13 K CB -0.353 32.196 32.500 0.081 0.000 0.714 13 K HN 0.235 nan 8.250 nan 0.000 0.438 14 G N 1.107 109.591 108.800 -0.527 0.000 2.418 14 G HA2 -0.271 3.712 3.960 0.039 0.000 0.217 14 G HA3 -0.271 3.712 3.960 0.039 0.000 0.217 14 G C 1.376 175.917 174.900 -0.597 0.000 1.158 14 G CA 0.965 45.411 45.100 -1.090 0.000 0.771 14 G HN 0.300 nan 8.290 nan 0.000 0.545 15 M N 0.747 120.147 119.600 -0.333 0.000 2.319 15 M HA 0.102 4.605 4.480 0.039 0.000 0.265 15 M C 1.651 177.972 176.300 0.035 0.000 1.068 15 M CA 0.954 56.253 55.300 -0.001 0.000 1.118 15 M CB -0.265 32.386 32.600 0.085 0.000 1.395 15 M HN 0.032 nan 8.290 nan 0.000 0.435 16 D N -0.086 120.307 120.400 -0.011 0.000 2.117 16 D HA -0.091 4.572 4.640 0.039 0.000 0.198 16 D C 2.041 178.378 176.300 0.062 0.000 0.982 16 D CA 1.396 55.426 54.000 0.049 0.000 0.828 16 D CB -0.154 40.656 40.800 0.017 0.000 0.967 16 D HN 0.406 nan 8.370 nan 0.000 0.464 17 I N 0.850 121.419 120.570 -0.002 0.000 2.252 17 I HA -0.222 3.971 4.170 0.039 0.000 0.245 17 I C 2.420 178.554 176.117 0.027 0.000 1.102 17 I CA 0.882 62.182 61.300 0.000 0.000 1.385 17 I CB -0.128 37.854 38.000 -0.031 0.000 1.064 17 I HN -0.083 nan 8.210 nan 0.000 0.414 18 A N 0.077 122.929 122.820 0.055 0.000 1.933 18 A HA -0.291 4.053 4.320 0.039 0.000 0.218 18 A C 2.279 179.909 177.584 0.076 0.000 1.175 18 A CA 1.604 53.698 52.037 0.094 0.000 0.628 18 A CB -0.971 18.125 19.000 0.159 0.000 0.814 18 A HN 0.538 nan 8.150 nan 0.000 0.444 19 Y N 0.620 120.925 120.300 0.007 0.000 2.242 19 Y HA -0.107 4.463 4.550 0.035 0.000 0.291 19 Y C 2.147 178.033 175.900 -0.023 0.000 1.137 19 Y CA 1.898 59.991 58.100 -0.011 0.000 1.181 19 Y CB -0.342 38.107 38.460 -0.018 0.000 0.989 19 Y HN 0.474 nan 8.280 nan 0.000 0.527 20 E N -0.189 119.920 120.200 -0.153 0.000 2.085 20 E HA -0.210 4.163 4.350 0.039 0.000 0.194 20 E C 2.068 178.528 176.600 -0.233 0.000 0.994 20 E CA 1.386 57.666 56.400 -0.199 0.000 0.801 20 E CB -0.007 29.659 29.700 -0.057 0.000 0.743 20 E HN 0.480 nan 8.360 nan 0.000 0.453 21 E N 0.082 120.196 120.200 -0.144 0.000 2.106 21 E HA -0.140 4.233 4.350 0.039 0.000 0.192 21 E C 2.048 178.497 176.600 -0.252 0.000 0.984 21 E CA 0.913 57.239 56.400 -0.123 0.000 0.806 21 E CB -0.186 29.552 29.700 0.064 0.000 0.750 21 E HN 0.242 nan 8.360 nan 0.000 0.458 22 A N 1.537 124.223 122.820 -0.224 0.000 1.902 22 A HA -0.095 4.248 4.320 0.039 0.000 0.217 22 A C 2.408 179.808 177.584 -0.307 0.000 1.181 22 A CA 2.023 53.923 52.037 -0.228 0.000 0.623 22 A CB -0.502 18.388 19.000 -0.184 0.000 0.818 22 A HN 0.263 nan 8.150 nan 0.000 0.443 23 A N -0.648 121.882 122.820 -0.483 0.000 1.930 23 A HA 0.039 4.382 4.320 0.039 0.000 0.217 23 A C 2.107 179.565 177.584 -0.210 0.000 1.175 23 A CA 1.622 53.437 52.037 -0.370 0.000 0.627 23 A CB -0.563 18.127 19.000 -0.516 0.000 0.815 23 A HN 0.659 nan 8.150 nan 0.000 0.443 24 L N 0.259 121.306 121.223 -0.293 0.000 2.017 24 L HA -0.017 4.347 4.340 0.039 0.000 0.208 24 L C 2.367 179.014 176.870 -0.372 0.000 1.073 24 L CA 2.415 57.078 54.840 -0.296 0.000 0.745 24 L CB -1.181 40.678 42.059 -0.335 0.000 0.894 24 L HN 0.287 nan 8.230 nan 0.000 0.432 25 G N -1.907 106.532 108.800 -0.601 0.000 2.422 25 G HA2 -0.370 3.614 3.960 0.039 0.000 0.218 25 G HA3 -0.370 3.614 3.960 0.039 0.000 0.218 25 G C 1.572 176.416 174.900 -0.093 0.000 1.146 25 G CA 0.933 45.810 45.100 -0.371 0.000 0.769 25 G HN 0.513 nan 8.290 nan 0.000 0.547 26 Y N 1.317 121.504 120.300 -0.189 0.000 2.145 26 Y HA -0.111 4.457 4.550 0.029 0.000 0.286 26 Y C 2.768 178.626 175.900 -0.071 0.000 1.145 26 Y CA 2.135 60.169 58.100 -0.110 0.000 1.148 26 Y CB -0.189 38.209 38.460 -0.105 0.000 0.981 26 Y HN 0.203 nan 8.280 nan 0.000 0.507 27 K N 0.357 120.728 120.400 -0.048 0.000 2.147 27 K HA -0.206 4.137 4.320 0.039 0.000 0.205 27 K C 1.586 178.120 176.600 -0.110 0.000 1.049 27 K CA 1.920 58.155 56.287 -0.087 0.000 0.936 27 K CB -0.164 32.312 32.500 -0.040 0.000 0.722 27 K HN 0.463 nan 8.250 nan 0.000 0.446 28 E N -1.189 118.961 120.200 -0.084 0.000 2.482 28 E HA -0.002 4.371 4.350 0.039 0.000 0.196 28 E C 0.720 177.296 176.600 -0.041 0.000 1.047 28 E CA 0.443 56.823 56.400 -0.033 0.000 0.869 28 E CB 0.304 30.024 29.700 0.034 0.000 0.836 28 E HN 0.607 nan 8.360 nan 0.000 0.520 29 G N 0.648 109.373 108.800 -0.125 0.000 2.159 29 G HA2 -0.213 3.770 3.960 0.039 0.000 0.227 29 G HA3 -0.213 3.770 3.960 0.039 0.000 0.227 29 G C 0.421 175.264 174.900 -0.095 0.000 0.986 29 G CA -0.240 44.774 45.100 -0.143 0.000 0.651 29 G HN 0.495 nan 8.290 nan 0.000 0.523 30 G N -1.112 107.680 108.800 -0.014 0.000 2.583 30 G HA2 0.657 4.640 3.960 0.039 0.000 0.280 30 G HA3 0.657 4.640 3.960 0.039 0.000 0.280 30 G C 0.147 174.976 174.900 -0.118 0.000 1.376 30 G CA -0.020 45.127 45.100 0.079 0.000 1.043 30 G HN 0.905 nan 8.290 nan 0.000 0.538 31 V N 2.198 122.009 119.914 -0.172 0.000 2.508 31 V HA 0.213 4.356 4.120 0.039 0.000 0.281 31 V C -1.563 174.317 176.094 -0.357 0.000 1.041 31 V CA -0.884 60.998 62.300 -0.696 0.000 1.016 31 V CB 1.273 32.911 31.823 -0.310 0.000 0.984 31 V HN 0.575 nan 8.190 nan 0.000 0.478 32 P HA 0.334 nan 4.420 nan 0.000 0.237 32 P C -0.614 176.604 177.300 -0.137 0.000 1.788 32 P CA 0.235 63.246 63.100 -0.149 0.000 1.061 32 P CB -0.107 31.546 31.700 -0.078 0.000 1.967 33 I N 1.227 121.746 120.570 -0.084 0.000 2.447 33 I HA 0.576 4.769 4.170 0.039 0.000 0.287 33 I C 0.554 176.693 176.117 0.038 0.000 1.023 33 I CA -0.590 60.692 61.300 -0.030 0.000 1.083 33 I CB 2.522 40.494 38.000 -0.047 0.000 1.245 33 I HN 0.133 nan 8.210 nan 0.000 0.434 34 G N 3.143 111.973 108.800 0.050 0.000 2.658 34 G HA2 0.876 4.859 3.960 0.039 0.000 0.292 34 G HA3 0.876 4.859 3.960 0.039 0.000 0.292 34 G C -1.006 173.959 174.900 0.107 0.000 1.320 34 G CA -0.867 44.285 45.100 0.087 0.000 0.933 34 G HN 0.825 nan 8.290 nan 0.000 0.476 35 G N -2.041 106.831 108.800 0.119 0.000 2.649 35 G HA2 0.726 4.710 3.960 0.039 0.000 0.290 35 G HA3 0.726 4.710 3.960 0.039 0.000 0.290 35 G C -0.967 174.016 174.900 0.139 0.000 1.426 35 G CA 0.142 45.328 45.100 0.143 0.000 0.794 35 G HN 1.959 nan 8.290 nan 0.000 0.483 36 C N -1.173 118.238 119.300 0.184 0.000 3.284 36 C HA 0.819 5.302 4.460 0.039 0.000 0.338 36 C C -1.576 173.547 174.990 0.221 0.000 1.237 36 C CA -1.020 58.093 59.018 0.158 0.000 1.276 36 C CB 0.737 28.543 27.740 0.110 0.000 1.601 36 C HN 1.102 nan 8.230 nan 0.000 0.494 37 L N 2.590 123.901 121.223 0.147 0.000 2.325 37 L HA 0.833 5.196 4.340 0.039 0.000 0.281 37 L C -0.729 176.205 176.870 0.106 0.000 1.004 37 L CA -0.619 54.303 54.840 0.136 0.000 0.823 37 L CB 1.005 43.114 42.059 0.082 0.000 1.236 37 L HN 0.805 nan 8.230 nan 0.000 0.415 38 I N 4.489 125.154 120.570 0.158 0.000 2.569 38 I HA 0.329 4.522 4.170 0.039 0.000 0.296 38 I C -0.248 175.883 176.117 0.023 0.000 1.028 38 I CA -0.796 60.549 61.300 0.075 0.000 1.082 38 I CB 1.910 40.008 38.000 0.163 0.000 1.264 38 I HN 0.618 nan 8.210 nan 0.000 0.429 39 N N 5.072 123.723 118.700 -0.081 0.000 2.442 39 N HA 0.048 4.811 4.740 0.039 0.000 0.265 39 N C 0.391 175.866 175.510 -0.059 0.000 1.138 39 N CA -0.008 53.001 53.050 -0.069 0.000 0.956 39 N CB 0.862 39.287 38.487 -0.103 0.000 1.067 39 N HN 0.540 nan 8.380 nan 0.000 0.474 40 N N 3.442 122.184 118.700 0.069 0.000 2.289 40 N HA -0.160 4.603 4.740 0.039 0.000 0.184 40 N C 1.355 177.048 175.510 0.305 0.000 1.016 40 N CA 0.814 53.995 53.050 0.218 0.000 0.872 40 N CB 0.087 38.688 38.487 0.190 0.000 0.973 40 N HN 0.678 nan 8.380 nan 0.000 0.433 41 K N 0.912 121.407 120.400 0.157 0.000 2.007 41 K HA -0.114 4.229 4.320 0.039 0.000 0.206 41 K C 0.597 177.332 176.600 0.225 0.000 1.047 41 K CA 1.735 58.129 56.287 0.178 0.000 0.937 41 K CB 0.131 32.680 32.500 0.081 0.000 0.718 41 K HN 0.140 nan 8.250 nan 0.000 0.438 42 D N -2.300 118.101 120.400 0.002 0.000 2.433 42 D HA 0.125 4.788 4.640 0.039 0.000 0.211 42 D C 0.885 176.761 176.300 -0.707 0.000 1.114 42 D CA 0.556 54.493 54.000 -0.104 0.000 0.837 42 D CB 0.663 41.412 40.800 -0.086 0.000 0.984 42 D HN 0.420 nan 8.370 nan 0.000 0.505 43 G N 0.686 108.745 108.800 -1.235 0.000 2.148 43 G HA2 -0.290 3.694 3.960 0.039 0.000 0.254 43 G HA3 -0.290 3.694 3.960 0.039 0.000 0.254 43 G C 0.369 174.757 174.900 -0.853 0.000 0.981 43 G CA 0.448 44.362 45.100 -1.977 0.000 0.670 43 G HN 0.795 nan 8.290 nan 0.000 0.528 44 S N -0.878 114.519 115.700 -0.505 0.000 2.576 44 S HA 0.569 5.062 4.470 0.039 0.000 0.276 44 S C 0.296 174.769 174.600 -0.211 0.000 1.339 44 S CA -0.295 57.732 58.200 -0.289 0.000 1.039 44 S CB 2.466 65.548 63.200 -0.196 0.000 0.902 44 S HN 0.952 nan 8.310 nan 0.000 0.516 45 V N 4.393 124.217 119.914 -0.149 0.000 2.368 45 V HA 0.153 4.296 4.120 0.039 0.000 0.266 45 V C 1.109 177.159 176.094 -0.073 0.000 1.045 45 V CA -0.395 61.850 62.300 -0.092 0.000 0.899 45 V CB 0.350 32.132 31.823 -0.070 0.000 1.006 45 V HN 0.930 nan 8.190 nan 0.000 0.470 46 L N 4.001 125.186 121.223 -0.063 0.000 2.217 46 L HA 0.314 4.677 4.340 0.039 0.000 0.211 46 L C 1.109 177.951 176.870 -0.046 0.000 1.107 46 L CA 1.062 55.859 54.840 -0.070 0.000 0.783 46 L CB -0.174 41.828 42.059 -0.094 0.000 0.919 46 L HN 0.818 nan 8.230 nan 0.000 0.442 47 G N 0.118 108.906 108.800 -0.019 0.000 2.387 47 G HA2 0.490 4.473 3.960 0.039 0.000 0.294 47 G HA3 0.490 4.473 3.960 0.039 0.000 0.294 47 G C -1.651 173.263 174.900 0.023 0.000 1.509 47 G CA -0.851 44.247 45.100 -0.003 0.000 0.806 47 G HN 0.107 nan 8.290 nan 0.000 0.546 48 R N -0.443 120.074 120.500 0.028 0.000 2.680 48 R HA 0.890 5.253 4.340 0.039 0.000 0.269 48 R C -0.289 176.042 176.300 0.051 0.000 1.026 48 R CA -0.633 55.497 56.100 0.050 0.000 0.889 48 R CB 1.867 32.195 30.300 0.047 0.000 1.241 48 R HN 1.826 nan 8.270 nan 0.000 0.463 49 G N 0.771 109.616 108.800 0.075 0.000 2.550 49 G HA2 0.518 4.501 3.960 0.039 0.000 0.293 49 G HA3 0.518 4.501 3.960 0.039 0.000 0.293 49 G C -1.708 173.266 174.900 0.122 0.000 1.402 49 G CA -0.711 44.417 45.100 0.047 0.000 0.784 49 G HN 0.909 nan 8.290 nan 0.000 0.482 50 H N -0.905 118.177 119.070 0.020 0.000 2.977 50 H HA 0.510 5.088 4.556 0.037 0.000 0.350 50 H C -0.765 174.578 175.328 0.025 0.000 1.238 50 H CA -0.962 55.093 56.048 0.012 0.000 1.124 50 H CB 1.242 30.998 29.762 -0.010 0.000 1.866 50 H HN 0.520 nan 8.280 nan 0.000 0.550 51 N N 0.883 119.659 118.700 0.127 0.000 2.412 51 N HA -0.063 4.700 4.740 0.039 0.000 0.258 51 N C 0.087 175.643 175.510 0.076 0.000 1.236 51 N CA 0.159 53.257 53.050 0.079 0.000 0.882 51 N CB 0.400 38.918 38.487 0.053 0.000 1.066 51 N HN 0.489 nan 8.380 nan 0.000 0.465 52 M N 3.602 123.221 119.600 0.033 0.000 2.685 52 M HA 0.088 4.591 4.480 0.039 0.000 0.355 52 M C 1.475 177.787 176.300 0.019 0.000 1.197 52 M CA -0.205 55.106 55.300 0.018 0.000 0.947 52 M CB -0.546 32.026 32.600 -0.047 0.000 1.346 52 M HN 0.621 nan 8.290 nan 0.000 0.516 53 R N 0.478 120.992 120.500 0.024 0.000 2.080 53 R HA -0.143 4.220 4.340 0.039 0.000 0.236 53 R C 1.360 177.479 176.300 -0.302 0.000 1.137 53 R CA 2.155 58.168 56.100 -0.145 0.000 0.943 53 R CB -0.060 30.121 30.300 -0.199 0.000 0.846 53 R HN 0.179 nan 8.270 nan 0.000 0.431 54 F N 0.601 120.585 119.950 0.057 0.000 2.187 54 F HA -0.021 4.528 4.527 0.037 0.000 0.295 54 F C 2.566 178.389 175.800 0.038 0.000 1.091 54 F CA 0.902 58.934 58.000 0.054 0.000 1.308 54 F CB -0.369 38.674 39.000 0.072 0.000 1.030 54 F HN 0.046 nan 8.300 nan 0.000 0.487 55 Q N 0.434 120.341 119.800 0.178 0.000 2.135 55 Q HA -0.144 4.219 4.340 0.039 0.000 0.204 55 Q C 1.301 177.330 176.000 0.049 0.000 0.981 55 Q CA 1.588 57.456 55.803 0.109 0.000 0.856 55 Q CB -0.172 28.625 28.738 0.098 0.000 0.902 55 Q HN 0.307 nan 8.270 nan 0.000 0.425 56 K N -1.636 118.772 120.400 0.013 0.000 2.469 56 K HA 0.262 4.605 4.320 0.039 0.000 0.204 56 K C 0.065 176.642 176.600 -0.038 0.000 1.047 56 K CA 0.349 56.628 56.287 -0.012 0.000 1.072 56 K CB 1.297 33.785 32.500 -0.019 0.000 0.863 56 K HN 0.232 nan 8.250 nan 0.000 0.530 57 G N 2.424 111.182 108.800 -0.070 0.000 2.323 57 G HA2 -0.269 3.714 3.960 0.039 0.000 0.292 57 G HA3 -0.269 3.714 3.960 0.039 0.000 0.292 57 G C -0.186 174.654 174.900 -0.101 0.000 1.040 57 G CA 0.782 45.819 45.100 -0.106 0.000 0.942 57 G HN 0.276 nan 8.290 nan 0.000 0.506 58 S N -0.642 114.996 115.700 -0.103 0.000 2.442 58 S HA 0.712 5.205 4.470 0.039 0.000 0.297 58 S C 1.236 175.786 174.600 -0.084 0.000 1.131 58 S CA 0.558 58.712 58.200 -0.077 0.000 1.092 58 S CB 1.298 64.469 63.200 -0.049 0.000 0.998 58 S HN 1.470 nan 8.310 nan 0.000 0.478 59 A N 3.433 126.206 122.820 -0.079 0.000 2.251 59 A HA 0.174 4.518 4.320 0.039 0.000 0.209 59 A C 1.719 179.238 177.584 -0.108 0.000 1.187 59 A CA 0.968 52.953 52.037 -0.086 0.000 0.823 59 A CB -0.405 18.548 19.000 -0.079 0.000 0.846 59 A HN 0.941 nan 8.150 nan 0.000 0.486 60 T N -3.898 110.600 114.554 -0.092 0.000 2.958 60 T HA 0.294 4.668 4.350 0.039 0.000 0.256 60 T C 0.587 175.239 174.700 -0.079 0.000 0.983 60 T CA -0.152 61.874 62.100 -0.123 0.000 0.924 60 T CB -0.433 68.383 68.868 -0.087 0.000 1.136 60 T HN 0.115 nan 8.240 nan 0.000 0.506 61 L N 3.060 124.273 121.223 -0.017 0.000 2.416 61 L HA 0.286 4.649 4.340 0.039 0.000 0.243 61 L C 0.691 177.635 176.870 0.125 0.000 1.373 61 L CA -0.287 54.570 54.840 0.029 0.000 1.227 61 L CB -0.860 41.198 42.059 -0.001 0.000 1.428 61 L HN 0.397 nan 8.230 nan 0.000 0.425 62 H N -0.151 118.917 119.070 -0.003 0.000 2.639 62 H HA 0.017 4.598 4.556 0.041 0.000 0.373 62 H C 1.263 176.606 175.328 0.025 0.000 1.372 62 H CA -0.060 55.997 56.048 0.014 0.000 1.448 62 H CB 1.208 30.982 29.762 0.020 0.000 1.544 62 H HN 0.501 nan 8.280 nan 0.000 0.615 63 G N 0.657 109.529 108.800 0.120 0.000 2.440 63 G HA2 -0.282 3.701 3.960 0.039 0.000 0.218 63 G HA3 -0.282 3.701 3.960 0.039 0.000 0.218 63 G C 1.269 176.231 174.900 0.104 0.000 1.154 63 G CA 1.014 46.170 45.100 0.094 0.000 0.767 63 G HN 0.594 nan 8.290 nan 0.000 0.552 64 E N 0.222 120.499 120.200 0.127 0.000 2.072 64 E HA -0.033 4.340 4.350 0.039 0.000 0.191 64 E C 2.532 179.192 176.600 0.101 0.000 0.985 64 E CA 0.533 57.001 56.400 0.115 0.000 0.801 64 E CB -0.101 29.673 29.700 0.124 0.000 0.750 64 E HN 0.329 nan 8.360 nan 0.000 0.452 65 I N 0.502 121.137 120.570 0.108 0.000 2.202 65 I HA -0.202 3.991 4.170 0.039 0.000 0.242 65 I C 2.371 178.522 176.117 0.055 0.000 1.091 65 I CA 1.170 62.516 61.300 0.077 0.000 1.368 65 I CB -1.315 36.718 38.000 0.055 0.000 1.058 65 I HN 0.103 nan 8.210 nan 0.000 0.410 66 S N 0.333 116.061 115.700 0.046 0.000 2.370 66 S HA -0.183 4.310 4.470 0.039 0.000 0.226 66 S C 2.107 176.714 174.600 0.011 0.000 1.033 66 S CA 2.232 60.434 58.200 0.004 0.000 1.011 66 S CB -0.243 62.934 63.200 -0.039 0.000 0.852 66 S HN 0.485 nan 8.310 nan 0.000 0.457 67 T N 2.845 117.422 114.554 0.037 0.000 2.684 67 T HA -0.042 4.332 4.350 0.039 0.000 0.267 67 T C 1.731 176.456 174.700 0.043 0.000 1.036 67 T CA 1.658 63.785 62.100 0.046 0.000 1.148 67 T CB -0.460 68.453 68.868 0.075 0.000 0.863 67 T HN 0.344 nan 8.240 nan 0.000 0.436 68 L N 0.558 121.812 121.223 0.053 0.000 2.083 68 L HA -0.079 4.284 4.340 0.039 0.000 0.209 68 L C 2.768 179.659 176.870 0.034 0.000 1.083 68 L CA 1.251 56.119 54.840 0.046 0.000 0.752 68 L CB -0.506 41.585 42.059 0.053 0.000 0.899 68 L HN 0.228 nan 8.230 nan 0.000 0.433 69 E N 0.975 121.196 120.200 0.034 0.000 2.118 69 E HA -0.224 4.149 4.350 0.039 0.000 0.195 69 E C 1.753 178.359 176.600 0.010 0.000 0.992 69 E CA 1.634 58.049 56.400 0.025 0.000 0.804 69 E CB -0.150 29.559 29.700 0.015 0.000 0.741 69 E HN 0.464 nan 8.360 nan 0.000 0.458 70 N N -1.175 117.527 118.700 0.003 0.000 2.459 70 N HA -0.096 4.667 4.740 0.039 0.000 0.181 70 N C 1.111 176.615 175.510 -0.009 0.000 1.046 70 N CA 0.675 53.722 53.050 -0.005 0.000 0.904 70 N CB -0.034 38.449 38.487 -0.007 0.000 0.964 70 N HN 0.249 nan 8.380 nan 0.000 0.444 71 C N 0.627 119.921 119.300 -0.009 0.000 2.481 71 C HA 0.190 4.673 4.460 0.039 0.000 0.275 71 C C 1.530 176.495 174.990 -0.042 0.000 1.419 71 C CA 0.196 59.195 59.018 -0.033 0.000 1.773 71 C CB -1.550 26.164 27.740 -0.044 0.000 1.862 71 C HN 0.625 nan 8.230 nan 0.000 0.530 72 G N 0.386 109.175 108.800 -0.018 0.000 2.782 72 G HA2 -0.195 3.789 3.960 0.039 0.000 0.228 72 G HA3 -0.195 3.789 3.960 0.039 0.000 0.228 72 G C -0.538 174.360 174.900 -0.003 0.000 1.372 72 G CA -0.820 44.274 45.100 -0.010 0.000 0.862 72 G HN 0.536 nan 8.290 nan 0.000 0.547 73 R N -0.779 119.727 120.500 0.011 0.000 2.489 73 R HA 0.490 4.854 4.340 0.039 0.000 0.287 73 R C 0.210 176.509 176.300 -0.003 0.000 1.053 73 R CA 0.258 56.379 56.100 0.034 0.000 1.036 73 R CB 0.158 30.482 30.300 0.039 0.000 0.966 73 R HN 0.450 nan 8.270 nan 0.000 0.432 74 L N 1.765 122.996 121.223 0.014 0.000 2.434 74 L HA 0.332 4.695 4.340 0.039 0.000 0.260 74 L C -0.189 176.695 176.870 0.025 0.000 0.983 74 L CA -0.939 53.851 54.840 -0.084 0.000 0.820 74 L CB 2.527 44.352 42.059 -0.390 0.000 1.361 74 L HN 0.535 nan 8.230 nan 0.000 0.410 75 E N 0.447 120.640 120.200 -0.011 0.000 2.398 75 E HA 0.065 4.438 4.350 0.039 0.000 0.263 75 E C 0.881 177.555 176.600 0.124 0.000 1.046 75 E CA 0.451 56.887 56.400 0.059 0.000 0.908 75 E CB 1.112 30.826 29.700 0.023 0.000 0.963 75 E HN 0.808 nan 8.360 nan 0.000 0.431 76 G N 3.279 112.209 108.800 0.216 0.000 2.469 76 G HA2 -0.361 3.622 3.960 0.039 0.000 0.220 76 G HA3 -0.361 3.622 3.960 0.039 0.000 0.220 76 G C 1.296 176.354 174.900 0.263 0.000 1.136 76 G CA 1.350 46.648 45.100 0.331 0.000 0.759 76 G HN 0.618 nan 8.290 nan 0.000 0.562 77 K N 0.211 120.687 120.400 0.126 0.000 2.209 77 K HA 0.050 4.393 4.320 0.039 0.000 0.204 77 K C 2.139 178.761 176.600 0.037 0.000 1.048 77 K CA 1.192 57.526 56.287 0.079 0.000 0.940 77 K CB -0.458 32.067 32.500 0.041 0.000 0.729 77 K HN 0.188 nan 8.250 nan 0.000 0.451 78 V N 1.211 121.097 119.914 -0.047 0.000 2.407 78 V HA -0.247 3.896 4.120 0.039 0.000 0.248 78 V C 1.835 177.830 176.094 -0.165 0.000 1.055 78 V CA 1.617 63.816 62.300 -0.168 0.000 1.049 78 V CB -0.786 30.837 31.823 -0.333 0.000 0.662 78 V HN 0.292 nan 8.190 nan 0.000 0.455 79 Y N 0.147 120.445 120.300 -0.003 0.000 2.421 79 Y HA -0.067 4.506 4.550 0.039 0.000 0.292 79 Y C 2.361 178.283 175.900 0.036 0.000 1.136 79 Y CA 0.650 58.754 58.100 0.006 0.000 1.255 79 Y CB -0.239 38.241 38.460 0.033 0.000 0.991 79 Y HN 0.123 nan 8.280 nan 0.000 0.552 80 K N -0.088 120.424 120.400 0.185 0.000 2.360 80 K HA -0.152 4.191 4.320 0.039 0.000 0.201 80 K C 0.074 176.723 176.600 0.081 0.000 1.046 80 K CA 1.100 57.461 56.287 0.123 0.000 0.945 80 K CB -0.138 32.417 32.500 0.092 0.000 0.750 80 K HN 0.257 nan 8.250 nan 0.000 0.464 81 D N 0.972 121.412 120.400 0.067 0.000 2.938 81 D HA 0.046 4.709 4.640 0.039 0.000 0.369 81 D C -0.868 175.467 176.300 0.059 0.000 1.301 81 D CA -0.192 53.842 54.000 0.057 0.000 0.805 81 D CB 0.356 41.183 40.800 0.045 0.000 1.161 81 D HN 0.088 nan 8.370 nan 0.000 0.474 82 T N -3.018 111.581 114.554 0.075 0.000 2.907 82 T HA 0.767 5.140 4.350 0.039 0.000 0.290 82 T C -0.094 174.648 174.700 0.069 0.000 1.066 82 T CA -0.641 61.502 62.100 0.072 0.000 1.012 82 T CB 2.027 70.940 68.868 0.074 0.000 1.184 82 T HN -0.122 nan 8.240 nan 0.000 0.522 83 T N 1.759 116.343 114.554 0.049 0.000 2.848 83 T HA 0.554 4.927 4.350 0.039 0.000 0.285 83 T C -1.141 173.477 174.700 -0.137 0.000 0.995 83 T CA -0.591 61.457 62.100 -0.087 0.000 0.970 83 T CB 1.288 70.028 68.868 -0.212 0.000 0.976 83 T HN 0.693 nan 8.240 nan 0.000 0.441 84 L N 4.394 125.522 121.223 -0.160 0.000 2.264 84 L HA 0.550 4.913 4.340 0.039 0.000 0.289 84 L C -1.485 175.246 176.870 -0.232 0.000 1.044 84 L CA -0.387 54.408 54.840 -0.075 0.000 0.807 84 L CB 0.036 42.101 42.059 0.009 0.000 1.192 84 L HN 0.571 nan 8.230 nan 0.000 0.425 85 Y N 3.135 123.484 120.300 0.081 0.000 2.320 85 Y HA 0.597 5.169 4.550 0.037 0.000 0.334 85 Y C 0.610 176.560 175.900 0.082 0.000 1.055 85 Y CA -0.304 57.845 58.100 0.083 0.000 1.143 85 Y CB 1.870 40.380 38.460 0.083 0.000 1.193 85 Y HN 0.610 nan 8.280 nan 0.000 0.477 86 T N 0.504 115.173 114.554 0.190 0.000 2.921 86 T HA 0.194 4.568 4.350 0.039 0.000 0.297 86 T C 0.820 175.612 174.700 0.152 0.000 1.013 86 T CA -0.241 61.952 62.100 0.155 0.000 0.990 86 T CB 0.864 69.806 68.868 0.123 0.000 1.023 86 T HN 0.792 nan 8.240 nan 0.000 0.447 87 T N 2.888 117.524 114.554 0.138 0.000 3.007 87 T HA 0.113 4.486 4.350 0.039 0.000 0.270 87 T C 0.578 175.342 174.700 0.106 0.000 1.107 87 T CA 0.524 62.701 62.100 0.128 0.000 1.118 87 T CB -0.165 68.776 68.868 0.122 0.000 0.889 87 T HN 0.343 nan 8.240 nan 0.000 0.506 88 L N 0.804 122.095 121.223 0.113 0.000 2.381 88 L HA 0.636 4.999 4.340 0.039 0.000 0.268 88 L C -0.080 176.909 176.870 0.199 0.000 0.997 88 L CA -0.758 54.169 54.840 0.144 0.000 0.818 88 L CB 2.218 44.350 42.059 0.121 0.000 1.310 88 L HN 0.058 nan 8.230 nan 0.000 0.416 89 S N 5.320 121.162 115.700 0.237 0.000 2.563 89 S HA 0.205 4.699 4.470 0.039 0.000 0.294 89 S C -2.282 172.516 174.600 0.329 0.000 1.279 89 S CA -0.715 57.618 58.200 0.221 0.000 1.069 89 S CB 0.107 63.400 63.200 0.155 0.000 0.828 89 S HN 0.491 nan 8.310 nan 0.000 0.497 90 P HA 0.137 nan 4.420 nan 0.000 0.271 90 P C 0.542 178.060 177.300 0.363 0.000 1.216 90 P CA -0.547 62.716 63.100 0.272 0.000 0.771 90 P CB -0.120 31.679 31.700 0.165 0.000 0.864 91 C N 2.520 122.084 119.300 0.440 0.000 2.640 91 C HA 0.195 4.678 4.460 0.039 0.000 0.330 91 C C 1.857 176.995 174.990 0.248 0.000 1.416 91 C CA -0.249 59.047 59.018 0.463 0.000 2.396 91 C CB -0.672 27.318 27.740 0.417 0.000 2.330 91 C HN 0.563 nan 8.230 nan 0.000 0.704 92 D N -0.328 120.183 120.400 0.184 0.000 2.218 92 D HA -0.165 4.498 4.640 0.039 0.000 0.204 92 D C 1.893 178.236 176.300 0.073 0.000 0.976 92 D CA 1.841 55.901 54.000 0.099 0.000 0.853 92 D CB -0.235 40.591 40.800 0.044 0.000 0.939 92 D HN 0.764 nan 8.370 nan 0.000 0.481 93 M N 0.144 119.781 119.600 0.061 0.000 2.123 93 M HA -0.136 4.367 4.480 0.039 0.000 0.263 93 M C 2.143 178.466 176.300 0.037 0.000 1.069 93 M CA 1.339 56.647 55.300 0.012 0.000 1.133 93 M CB 0.040 32.599 32.600 -0.069 0.000 1.356 93 M HN 0.005 nan 8.290 nan 0.000 0.415 94 C N 0.244 119.599 119.300 0.093 0.000 2.450 94 C HA -0.069 4.414 4.460 0.039 0.000 0.279 94 C C 2.620 177.653 174.990 0.071 0.000 1.335 94 C CA 1.337 60.417 59.018 0.102 0.000 1.749 94 C CB -1.245 26.598 27.740 0.171 0.000 1.963 94 C HN 0.611 nan 8.230 nan 0.000 0.501 95 T N 0.725 115.328 114.554 0.081 0.000 2.708 95 T HA -0.081 4.292 4.350 0.039 0.000 0.266 95 T C 2.016 176.726 174.700 0.015 0.000 1.037 95 T CA 1.924 64.053 62.100 0.049 0.000 1.146 95 T CB -0.607 68.326 68.868 0.109 0.000 0.865 95 T HN 0.686 nan 8.240 nan 0.000 0.435 96 G N 0.942 109.768 108.800 0.043 0.000 2.442 96 G HA2 -0.076 3.907 3.960 0.039 0.000 0.219 96 G HA3 -0.076 3.907 3.960 0.039 0.000 0.219 96 G C 1.808 176.687 174.900 -0.034 0.000 1.141 96 G CA 0.968 46.080 45.100 0.020 0.000 0.763 96 G HN 0.583 nan 8.290 nan 0.000 0.554 97 A N 0.742 123.553 122.820 -0.016 0.000 1.902 97 A HA 0.061 4.404 4.320 0.039 0.000 0.217 97 A C 2.392 179.979 177.584 0.005 0.000 1.181 97 A CA 1.249 53.281 52.037 -0.009 0.000 0.623 97 A CB -0.350 18.684 19.000 0.058 0.000 0.818 97 A HN 0.373 nan 8.150 nan 0.000 0.443 98 I N -0.352 120.207 120.570 -0.019 0.000 2.286 98 I HA -0.263 3.930 4.170 0.039 0.000 0.248 98 I C 2.270 178.310 176.117 -0.127 0.000 1.115 98 I CA 1.263 62.528 61.300 -0.059 0.000 1.392 98 I CB -0.258 37.666 38.000 -0.126 0.000 1.065 98 I HN 0.323 nan 8.210 nan 0.000 0.418 99 I N -0.303 120.148 120.570 -0.197 0.000 2.202 99 I HA -0.295 3.898 4.170 0.039 0.000 0.242 99 I C 2.627 178.722 176.117 -0.037 0.000 1.091 99 I CA 1.070 62.284 61.300 -0.143 0.000 1.368 99 I CB -0.322 37.599 38.000 -0.133 0.000 1.058 99 I HN 0.306 nan 8.210 nan 0.000 0.410 100 M N 0.337 119.866 119.600 -0.120 0.000 2.080 100 M HA -0.268 4.235 4.480 0.039 0.000 0.260 100 M C 2.165 178.299 176.300 -0.276 0.000 1.068 100 M CA 2.211 57.375 55.300 -0.226 0.000 1.109 100 M CB -0.529 31.846 32.600 -0.375 0.000 1.342 100 M HN 0.205 nan 8.290 nan 0.000 0.405 101 Y N -0.081 120.108 120.300 -0.185 0.000 2.583 101 Y HA 0.103 4.676 4.550 0.038 0.000 0.293 101 Y C 1.445 177.279 175.900 -0.109 0.000 1.157 101 Y CA 0.391 58.296 58.100 -0.326 0.000 1.315 101 Y CB -0.208 37.776 38.460 -0.793 0.000 1.021 101 Y HN 0.578 nan 8.280 nan 0.000 0.536 102 G N 1.478 110.366 108.800 0.147 0.000 2.221 102 G HA2 -0.319 3.664 3.960 0.039 0.000 0.265 102 G HA3 -0.319 3.664 3.960 0.039 0.000 0.265 102 G C -0.044 174.999 174.900 0.238 0.000 1.041 102 G CA -0.079 45.147 45.100 0.210 0.000 0.807 102 G HN 0.346 nan 8.290 nan 0.000 0.502 103 I N 1.481 122.206 120.570 0.259 0.000 2.517 103 I HA 0.103 4.296 4.170 0.039 0.000 0.285 103 I C 0.123 176.406 176.117 0.277 0.000 1.106 103 I CA -1.618 59.816 61.300 0.223 0.000 1.402 103 I CB 1.147 39.247 38.000 0.167 0.000 1.399 103 I HN 0.029 nan 8.210 nan 0.000 0.535 104 P HA -0.066 nan 4.420 nan 0.000 0.222 104 P C 0.099 177.470 177.300 0.118 0.000 1.153 104 P CA 1.099 64.254 63.100 0.091 0.000 0.798 104 P CB 0.426 32.138 31.700 0.020 0.000 0.796 105 R N -1.027 119.527 120.500 0.090 0.000 2.628 105 R HA 0.534 4.897 4.340 0.039 0.000 0.288 105 R C -1.201 175.083 176.300 -0.026 0.000 0.980 105 R CA -0.587 55.531 56.100 0.031 0.000 0.891 105 R CB 1.990 32.284 30.300 -0.010 0.000 1.188 105 R HN 0.003 nan 8.270 nan 0.000 0.450 106 C N 3.583 122.861 119.300 -0.036 0.000 2.346 106 C HA 0.556 5.039 4.460 0.039 0.000 0.326 106 C C -0.596 174.342 174.990 -0.087 0.000 1.224 106 C CA -0.372 58.600 59.018 -0.077 0.000 1.408 106 C CB 0.665 28.390 27.740 -0.025 0.000 2.089 106 C HN 0.604 nan 8.230 nan 0.000 0.456 107 V N 7.246 127.052 119.914 -0.180 0.000 2.370 107 V HA 0.454 4.597 4.120 0.039 0.000 0.283 107 V C -0.026 176.089 176.094 0.035 0.000 1.023 107 V CA -0.305 61.951 62.300 -0.073 0.000 0.857 107 V CB 1.550 33.310 31.823 -0.105 0.000 0.985 107 V HN 0.720 nan 8.190 nan 0.000 0.443 108 V N 4.506 124.461 119.914 0.069 0.000 2.398 108 V HA 0.436 4.579 4.120 0.039 0.000 0.286 108 V C 1.356 177.512 176.094 0.103 0.000 1.026 108 V CA 0.371 62.727 62.300 0.092 0.000 0.868 108 V CB 1.282 33.151 31.823 0.077 0.000 0.982 108 V HN 0.916 nan 8.190 nan 0.000 0.443 109 G N 4.372 113.241 108.800 0.114 0.000 2.433 109 G HA2 -0.019 3.965 3.960 0.039 0.000 0.216 109 G HA3 -0.019 3.965 3.960 0.039 0.000 0.216 109 G C 0.326 175.265 174.900 0.065 0.000 1.186 109 G CA 1.221 46.378 45.100 0.094 0.000 0.779 109 G HN 0.859 nan 8.290 nan 0.000 0.543 110 E N -1.680 118.562 120.200 0.071 0.000 2.390 110 E HA 0.341 4.714 4.350 0.039 0.000 0.280 110 E C -0.697 175.951 176.600 0.080 0.000 0.992 110 E CA -0.762 55.672 56.400 0.058 0.000 0.790 110 E CB 0.417 30.140 29.700 0.037 0.000 1.248 110 E HN 0.313 nan 8.360 nan 0.000 0.447 111 N N 0.896 119.635 118.700 0.066 0.000 2.299 111 N HA 0.143 4.907 4.740 0.039 0.000 0.246 111 N C -0.111 175.433 175.510 0.057 0.000 1.254 111 N CA -0.273 52.820 53.050 0.072 0.000 0.879 111 N CB 0.792 39.306 38.487 0.044 0.000 1.214 111 N HN 0.185 nan 8.380 nan 0.000 0.510 112 V N 0.907 120.856 119.914 0.057 0.000 2.379 112 V HA -0.066 4.077 4.120 0.039 0.000 0.243 112 V C 1.928 178.065 176.094 0.071 0.000 1.035 112 V CA 1.115 63.444 62.300 0.048 0.000 1.035 112 V CB -0.320 31.520 31.823 0.027 0.000 0.673 112 V HN 0.458 nan 8.190 nan 0.000 0.457 113 N N -1.030 117.716 118.700 0.077 0.000 2.409 113 N HA 0.039 4.803 4.740 0.039 0.000 0.179 113 N C -0.030 175.640 175.510 0.267 0.000 1.032 113 N CA 0.773 53.873 53.050 0.083 0.000 0.898 113 N CB 0.487 38.944 38.487 -0.050 0.000 0.971 113 N HN 0.480 nan 8.380 nan 0.000 0.441 114 F N -0.066 119.950 119.950 0.110 0.000 2.688 114 F HA 0.430 4.973 4.527 0.027 0.000 0.308 114 F C -1.536 174.361 175.800 0.162 0.000 1.117 114 F CA -0.953 57.181 58.000 0.222 0.000 0.976 114 F CB 1.390 40.626 39.000 0.393 0.000 1.291 114 F HN -0.359 nan 8.300 nan 0.000 0.439 115 K N 3.078 122.987 120.400 -0.819 0.000 2.557 115 K HA 0.658 5.001 4.320 0.039 0.000 0.261 115 K C -1.696 174.349 176.600 -0.924 0.000 0.932 115 K CA -0.472 55.425 56.287 -0.650 0.000 0.829 115 K CB 1.998 34.356 32.500 -0.238 0.000 1.358 115 K HN 0.840 nan 8.250 nan 0.000 0.430 116 S N 1.486 116.853 115.700 -0.555 0.000 2.751 116 S HA 0.410 4.904 4.470 0.039 0.000 0.310 116 S C 0.429 174.961 174.600 -0.114 0.000 1.128 116 S CA -0.838 57.187 58.200 -0.291 0.000 0.931 116 S CB 1.568 64.728 63.200 -0.066 0.000 1.177 116 S HN 0.680 nan 8.310 nan 0.000 0.530 117 K N 0.009 120.375 120.400 -0.057 0.000 2.442 117 K HA 0.034 4.377 4.320 0.039 0.000 0.198 117 K C 1.907 178.529 176.600 0.037 0.000 1.042 117 K CA 0.913 57.187 56.287 -0.022 0.000 0.958 117 K CB -0.672 31.801 32.500 -0.044 0.000 0.766 117 K HN 0.762 nan 8.250 nan 0.000 0.474 118 G N 1.398 110.230 108.800 0.053 0.000 2.422 118 G HA2 -0.269 3.714 3.960 0.039 0.000 0.218 118 G HA3 -0.269 3.714 3.960 0.039 0.000 0.218 118 G C 1.275 176.245 174.900 0.116 0.000 1.140 118 G CA 0.403 45.581 45.100 0.130 0.000 0.775 118 G HN 0.363 nan 8.290 nan 0.000 0.545 119 E N 0.408 120.647 120.200 0.065 0.000 2.058 119 E HA -0.176 4.197 4.350 0.039 0.000 0.194 119 E C 2.300 178.934 176.600 0.058 0.000 0.997 119 E CA 1.206 57.637 56.400 0.051 0.000 0.801 119 E CB -0.070 29.646 29.700 0.026 0.000 0.746 119 E HN 0.390 nan 8.360 nan 0.000 0.450 120 K N -0.779 119.662 120.400 0.068 0.000 2.243 120 K HA -0.112 4.232 4.320 0.039 0.000 0.201 120 K C 2.027 178.702 176.600 0.125 0.000 1.051 120 K CA 0.656 56.988 56.287 0.075 0.000 0.970 120 K CB -0.162 32.374 32.500 0.059 0.000 0.755 120 K HN 0.184 nan 8.250 nan 0.000 0.465 121 Y N 1.926 122.229 120.300 0.005 0.000 2.274 121 Y HA -0.145 4.428 4.550 0.038 0.000 0.290 121 Y C 1.618 177.530 175.900 0.021 0.000 1.145 121 Y CA 1.052 59.157 58.100 0.009 0.000 1.203 121 Y CB -0.249 38.211 38.460 -0.001 0.000 0.984 121 Y HN -0.069 nan 8.280 nan 0.000 0.533 122 L N -0.235 120.973 121.223 -0.025 0.000 2.042 122 L HA -0.313 4.050 4.340 0.039 0.000 0.210 122 L C 2.474 179.343 176.870 -0.002 0.000 1.076 122 L CA 1.903 56.678 54.840 -0.109 0.000 0.749 122 L CB -0.558 41.460 42.059 -0.069 0.000 0.893 122 L HN 0.272 nan 8.230 nan 0.000 0.432 123 Q N -1.031 118.780 119.800 0.017 0.000 2.079 123 Q HA -0.163 4.200 4.340 0.039 0.000 0.200 123 Q C 2.163 178.164 176.000 0.002 0.000 0.974 123 Q CA 1.918 57.737 55.803 0.027 0.000 0.840 123 Q CB -0.244 28.512 28.738 0.031 0.000 0.898 123 Q HN 0.454 nan 8.270 nan 0.000 0.430 124 T N 0.803 115.350 114.554 -0.012 0.000 2.759 124 T HA -0.102 4.271 4.350 0.039 0.000 0.269 124 T C 1.505 176.160 174.700 -0.075 0.000 1.042 124 T CA 0.952 63.041 62.100 -0.018 0.000 1.140 124 T CB -0.031 68.863 68.868 0.044 0.000 0.864 124 T HN 0.134 nan 8.240 nan 0.000 0.455 125 R N 0.482 120.884 120.500 -0.163 0.000 2.313 125 R HA 0.207 4.570 4.340 0.039 0.000 0.199 125 R C 1.749 178.026 176.300 -0.039 0.000 0.958 125 R CA 0.627 56.647 56.100 -0.134 0.000 1.047 125 R CB -0.343 29.805 30.300 -0.255 0.000 0.955 125 R HN 0.583 nan 8.270 nan 0.000 0.481 126 G N 0.512 109.289 108.800 -0.038 0.000 2.179 126 G HA2 -0.208 3.775 3.960 0.039 0.000 0.220 126 G HA3 -0.208 3.775 3.960 0.039 0.000 0.220 126 G C 0.076 174.869 174.900 -0.179 0.000 0.990 126 G CA -0.270 44.763 45.100 -0.111 0.000 0.646 126 G HN 0.424 nan 8.290 nan 0.000 0.517 127 H N 0.533 119.567 119.070 -0.059 0.000 2.505 127 H HA 0.463 5.043 4.556 0.040 0.000 0.355 127 H C -0.017 175.295 175.328 -0.027 0.000 1.179 127 H CA 0.009 56.034 56.048 -0.039 0.000 1.343 127 H CB 1.430 31.166 29.762 -0.044 0.000 1.501 127 H HN 0.396 nan 8.280 nan 0.000 0.569 128 E N 1.537 121.787 120.200 0.083 0.000 2.197 128 E HA 0.321 4.694 4.350 0.039 0.000 0.281 128 E C -1.288 175.342 176.600 0.051 0.000 0.995 128 E CA -0.659 55.770 56.400 0.048 0.000 0.808 128 E CB 0.989 30.705 29.700 0.026 0.000 1.093 128 E HN 0.195 nan 8.360 nan 0.000 0.394 129 V N 5.184 125.121 119.914 0.039 0.000 2.409 129 V HA 0.305 4.449 4.120 0.039 0.000 0.291 129 V C -0.467 175.643 176.094 0.026 0.000 1.020 129 V CA -0.770 61.548 62.300 0.030 0.000 0.848 129 V CB 1.704 33.547 31.823 0.033 0.000 0.990 129 V HN 0.487 nan 8.190 nan 0.000 0.430 130 V N 5.660 125.588 119.914 0.023 0.000 2.448 130 V HA 0.481 4.625 4.120 0.039 0.000 0.295 130 V C -0.266 175.853 176.094 0.041 0.000 1.025 130 V CA -0.637 61.682 62.300 0.032 0.000 0.859 130 V CB 2.095 33.941 31.823 0.038 0.000 0.988 130 V HN 0.588 nan 8.190 nan 0.000 0.431 131 V N 5.837 125.775 119.914 0.040 0.000 2.347 131 V HA 0.233 4.376 4.120 0.039 0.000 0.280 131 V C 0.794 176.914 176.094 0.044 0.000 1.021 131 V CA -0.125 62.202 62.300 0.045 0.000 0.847 131 V CB 1.522 33.367 31.823 0.037 0.000 0.990 131 V HN 0.711 nan 8.190 nan 0.000 0.444 132 V N 2.471 122.417 119.914 0.054 0.000 2.649 132 V HA -0.014 4.130 4.120 0.039 0.000 0.248 132 V C 1.234 177.345 176.094 0.028 0.000 1.054 132 V CA 1.349 63.677 62.300 0.047 0.000 1.073 132 V CB -0.637 31.225 31.823 0.066 0.000 0.699 132 V HN 1.155 nan 8.190 nan 0.000 0.463 133 D N 1.002 121.418 120.400 0.027 0.000 2.718 133 D HA -0.174 4.489 4.640 0.039 0.000 0.242 133 D C -0.153 176.144 176.300 -0.004 0.000 1.123 133 D CA 0.534 54.542 54.000 0.013 0.000 0.690 133 D CB -1.180 39.625 40.800 0.008 0.000 1.059 133 D HN 0.525 nan 8.370 nan 0.000 0.429 134 D N 0.806 121.202 120.400 -0.006 0.000 2.339 134 D HA 0.012 4.675 4.640 0.039 0.000 0.256 134 D C 1.237 177.497 176.300 -0.066 0.000 1.214 134 D CA -0.101 53.875 54.000 -0.040 0.000 0.877 134 D CB 0.823 41.603 40.800 -0.032 0.000 1.111 134 D HN 0.223 nan 8.370 nan 0.000 0.478 135 E N 3.674 123.822 120.200 -0.086 0.000 2.204 135 E HA -0.139 4.235 4.350 0.039 0.000 0.194 135 E C 1.750 178.269 176.600 -0.135 0.000 0.989 135 E CA 0.633 56.979 56.400 -0.090 0.000 0.824 135 E CB 0.172 29.824 29.700 -0.081 0.000 0.756 135 E HN 0.575 nan 8.360 nan 0.000 0.477 136 R N 0.041 120.399 120.500 -0.237 0.000 2.075 136 R HA -0.047 4.316 4.340 0.039 0.000 0.232 136 R C 2.577 178.746 176.300 -0.217 0.000 1.126 136 R CA 1.414 57.276 56.100 -0.397 0.000 0.963 136 R CB -0.457 29.268 30.300 -0.957 0.000 0.858 136 R HN 0.161 nan 8.270 nan 0.000 0.435 137 C N 0.922 120.145 119.300 -0.129 0.000 2.453 137 C HA -0.041 4.442 4.460 0.039 0.000 0.277 137 C C 2.346 177.333 174.990 -0.005 0.000 1.262 137 C CA 0.624 59.668 59.018 0.044 0.000 1.718 137 C CB -0.563 27.214 27.740 0.062 0.000 2.031 137 C HN 0.446 nan 8.230 nan 0.000 0.480 138 K N 1.079 121.459 120.400 -0.034 0.000 2.063 138 K HA -0.158 4.186 4.320 0.039 0.000 0.208 138 K C 2.061 178.627 176.600 -0.057 0.000 1.048 138 K CA 1.405 57.668 56.287 -0.040 0.000 0.928 138 K CB -0.135 32.345 32.500 -0.033 0.000 0.713 138 K HN 0.513 nan 8.250 nan 0.000 0.442 139 K N 0.697 121.059 120.400 -0.064 0.000 2.025 139 K HA -0.093 4.250 4.320 0.039 0.000 0.207 139 K C 2.164 178.706 176.600 -0.097 0.000 1.049 139 K CA 1.179 57.422 56.287 -0.073 0.000 0.933 139 K CB -0.142 32.314 32.500 -0.074 0.000 0.714 139 K HN 0.119 nan 8.250 nan 0.000 0.438 140 I N 0.511 121.025 120.570 -0.094 0.000 2.315 140 I HA -0.248 3.945 4.170 0.039 0.000 0.248 140 I C 2.093 178.101 176.117 -0.182 0.000 1.117 140 I CA 0.923 62.107 61.300 -0.195 0.000 1.404 140 I CB 0.151 38.063 38.000 -0.146 0.000 1.071 140 I HN 0.219 nan 8.210 nan 0.000 0.419 141 M N 0.286 119.808 119.600 -0.130 0.000 2.200 141 M HA -0.189 4.314 4.480 0.039 0.000 0.265 141 M C 2.205 178.416 176.300 -0.148 0.000 1.066 141 M CA 1.539 56.740 55.300 -0.165 0.000 1.127 141 M CB -0.959 31.513 32.600 -0.215 0.000 1.379 141 M HN 0.158 nan 8.290 nan 0.000 0.420 142 K N -0.088 120.241 120.400 -0.119 0.000 2.097 142 K HA -0.227 4.117 4.320 0.039 0.000 0.206 142 K C 2.026 178.579 176.600 -0.078 0.000 1.049 142 K CA 1.509 57.736 56.287 -0.099 0.000 0.933 142 K CB -0.087 32.371 32.500 -0.069 0.000 0.717 142 K HN 0.366 nan 8.250 nan 0.000 0.442 143 Q N -0.369 119.389 119.800 -0.069 0.000 2.050 143 Q HA -0.204 4.159 4.340 0.039 0.000 0.202 143 Q C 1.971 177.977 176.000 0.009 0.000 0.980 143 Q CA 1.710 57.487 55.803 -0.043 0.000 0.840 143 Q CB -0.189 28.500 28.738 -0.083 0.000 0.898 143 Q HN 0.389 nan 8.270 nan 0.000 0.424 144 F N 0.806 120.703 119.950 -0.088 0.000 2.134 144 F HA -0.184 4.375 4.527 0.053 0.000 0.299 144 F C 1.851 177.586 175.800 -0.109 0.000 1.097 144 F CA 1.367 59.353 58.000 -0.025 0.000 1.264 144 F CB -0.090 38.899 39.000 -0.019 0.000 1.001 144 F HN 0.061 nan 8.300 nan 0.000 0.479 145 I N 0.064 120.577 120.570 -0.095 0.000 2.286 145 I HA -0.287 3.906 4.170 0.039 0.000 0.248 145 I C 1.891 177.896 176.117 -0.188 0.000 1.115 145 I CA 1.392 62.566 61.300 -0.210 0.000 1.392 145 I CB -0.558 37.266 38.000 -0.293 0.000 1.065 145 I HN 0.110 nan 8.210 nan 0.000 0.418 146 D N 0.756 121.074 120.400 -0.137 0.000 2.117 146 D HA -0.151 4.513 4.640 0.039 0.000 0.198 146 D C 2.078 178.298 176.300 -0.134 0.000 0.982 146 D CA 1.260 55.198 54.000 -0.104 0.000 0.828 146 D CB -0.125 40.635 40.800 -0.066 0.000 0.967 146 D HN 0.457 nan 8.370 nan 0.000 0.464 147 E N 0.054 120.147 120.200 -0.178 0.000 2.122 147 E HA 0.052 4.425 4.350 0.039 0.000 0.190 147 E C 0.631 177.056 176.600 -0.292 0.000 0.977 147 E CA 0.505 56.788 56.400 -0.195 0.000 0.820 147 E CB 0.290 29.892 29.700 -0.163 0.000 0.770 147 E HN 0.062 nan 8.360 nan 0.000 0.462 148 R N 0.909 121.119 120.500 -0.484 0.000 2.738 148 R HA 0.142 4.506 4.340 0.039 0.000 0.280 148 R C -2.072 173.965 176.300 -0.439 0.000 1.456 148 R CA -0.991 54.792 56.100 -0.530 0.000 1.612 148 R CB 0.895 30.675 30.300 -0.866 0.000 1.286 148 R HN 0.058 nan 8.270 nan 0.000 0.660 149 P HA -0.224 nan 4.420 nan 0.000 0.216 149 P C 0.686 177.660 177.300 -0.543 0.000 1.150 149 P CA 1.268 64.106 63.100 -0.437 0.000 0.837 149 P CB 0.459 31.943 31.700 -0.360 0.000 0.786 150 Q N 0.052 119.717 119.800 -0.226 0.000 2.119 150 Q HA -0.121 4.242 4.340 0.039 0.000 0.201 150 Q C 1.876 177.915 176.000 0.065 0.000 0.972 150 Q CA 1.282 57.071 55.803 -0.024 0.000 0.847 150 Q CB -0.964 27.809 28.738 0.059 0.000 0.903 150 Q HN 0.336 nan 8.270 nan 0.000 0.433 151 D N -0.253 120.193 120.400 0.077 0.000 2.144 151 D HA -0.148 4.516 4.640 0.039 0.000 0.200 151 D C 1.496 178.056 176.300 0.433 0.000 0.978 151 D CA 0.530 54.727 54.000 0.329 0.000 0.833 151 D CB -0.341 40.622 40.800 0.272 0.000 0.961 151 D HN 0.402 nan 8.370 nan 0.000 0.470 152 W N 0.786 122.165 121.300 0.132 0.000 2.355 152 W HA -0.203 4.442 4.660 -0.024 0.000 0.309 152 W C 1.762 178.382 176.519 0.168 0.000 1.206 152 W CA 0.793 58.249 57.345 0.185 0.000 1.284 152 W CB -0.600 28.886 29.460 0.043 0.000 1.145 152 W HN -0.054 nan 8.180 nan 0.000 0.502 153 F N 1.121 121.004 119.950 -0.111 0.000 2.161 153 F HA -0.262 4.311 4.527 0.077 0.000 0.300 153 F C 2.610 178.293 175.800 -0.196 0.000 1.089 153 F CA 1.570 59.423 58.000 -0.244 0.000 1.282 153 F CB -0.723 38.248 39.000 -0.048 0.000 1.010 153 F HN -0.007 nan 8.300 nan 0.000 0.485 154 E N 0.752 121.028 120.200 0.126 0.000 2.110 154 E HA -0.283 4.090 4.350 0.039 0.000 0.193 154 E C 1.539 178.137 176.600 -0.003 0.000 0.988 154 E CA 1.535 57.977 56.400 0.070 0.000 0.804 154 E CB -0.166 29.598 29.700 0.107 0.000 0.745 154 E HN 0.302 nan 8.360 nan 0.000 0.458 155 D N 0.126 120.509 120.400 -0.028 0.000 2.264 155 D HA -0.117 4.546 4.640 0.039 0.000 0.208 155 D C 1.678 177.893 176.300 -0.141 0.000 0.966 155 D CA 1.072 55.048 54.000 -0.039 0.000 0.864 155 D CB 0.007 40.806 40.800 -0.000 0.000 0.933 155 D HN 0.460 nan 8.370 nan 0.000 0.499 156 I N -4.835 115.513 120.570 -0.369 0.000 3.927 156 I HA 0.471 4.664 4.170 0.039 0.000 0.332 156 I C 1.101 177.147 176.117 -0.118 0.000 1.485 156 I CA -0.062 61.053 61.300 -0.309 0.000 1.131 156 I CB 0.193 37.832 38.000 -0.601 0.000 1.092 156 I HN -0.027 nan 8.210 nan 0.000 0.410 157 G N 1.433 110.184 108.800 -0.081 0.000 2.249 157 G HA2 -0.255 3.728 3.960 0.039 0.000 0.273 157 G HA3 -0.255 3.728 3.960 0.039 0.000 0.273 157 G C -0.106 174.768 174.900 -0.043 0.000 1.036 157 G CA 0.474 45.547 45.100 -0.044 0.000 0.824 157 G HN 0.681 nan 8.290 nan 0.000 0.504 158 E N 0.000 120.170 120.200 -0.050 0.000 2.725 158 E HA 0.000 4.373 4.350 0.039 0.000 0.291 158 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 158 E CB 0.000 29.597 29.700 -0.172 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440