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 3hde_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPSLRKAVA AAIGGGAIAI ASVLITGPSG NDGLEGVSYI PYKDIVGVWT DATA SEQUENCE VcHGHTGKDI MLGKTYTKAE cKALLNKDLA TVARQINPYI KVDIPETMRG DATA SEQUENCE ALYSFVYNVG AGNFRTSTLL RKINQGDIKG AcDQLRRWTY AGGKQWKGLM DATA SEQUENCE TRREIEREIc LWGQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 P HA 0.211 nan 4.420 nan 0.000 0.264 2 P C -2.180 175.145 177.300 0.042 0.000 1.183 2 P CA -0.543 62.579 63.100 0.036 0.000 0.763 2 P CB -0.195 31.527 31.700 0.038 0.000 0.807 3 P HA -0.187 nan 4.420 nan 0.000 0.218 3 P C 1.419 178.748 177.300 0.049 0.000 1.149 3 P CA 1.457 64.579 63.100 0.036 0.000 0.817 3 P CB -0.194 31.520 31.700 0.024 0.000 0.785 4 S N -0.584 115.141 115.700 0.042 0.000 2.382 4 S HA -0.147 4.326 4.470 0.005 0.000 0.228 4 S C 1.923 176.553 174.600 0.050 0.000 1.027 4 S CA 1.043 59.268 58.200 0.040 0.000 0.991 4 S CB -1.604 61.615 63.200 0.032 0.000 0.823 4 S HN 0.028 nan 8.310 nan 0.000 0.469 5 L N 2.389 123.646 121.223 0.058 0.000 2.109 5 L HA 0.138 4.481 4.340 0.005 0.000 0.207 5 L C 3.109 180.048 176.870 0.114 0.000 1.086 5 L CA 1.949 56.829 54.840 0.067 0.000 0.760 5 L CB -1.236 40.863 42.059 0.067 0.000 0.910 5 L HN 0.441 nan 8.230 nan 0.000 0.437 6 R N 0.278 120.867 120.500 0.149 0.000 2.091 6 R HA -0.171 4.172 4.340 0.005 0.000 0.238 6 R C 2.379 178.830 176.300 0.251 0.000 1.136 6 R CA 2.482 58.735 56.100 0.254 0.000 0.959 6 R CB -1.959 28.429 30.300 0.147 0.000 0.856 6 R HN 0.567 nan 8.270 nan 0.000 0.437 7 K N 0.190 120.672 120.400 0.137 0.000 2.057 7 K HA 0.366 4.688 4.320 0.005 0.000 0.206 7 K C 2.698 179.338 176.600 0.067 0.000 1.050 7 K CA 1.656 58.005 56.287 0.103 0.000 0.935 7 K CB -1.043 31.495 32.500 0.063 0.000 0.715 7 K HN 0.810 nan 8.250 nan 0.000 0.439 8 A N 0.627 123.474 122.820 0.044 0.000 1.877 8 A HA 0.004 4.327 4.320 0.005 0.000 0.216 8 A C 2.577 180.135 177.584 -0.044 0.000 1.186 8 A CA 1.786 53.824 52.037 0.001 0.000 0.620 8 A CB -0.585 18.414 19.000 -0.002 0.000 0.822 8 A HN 0.291 nan 8.150 nan 0.000 0.443 9 V N -0.060 119.817 119.914 -0.062 0.000 2.343 9 V HA -0.259 3.864 4.120 0.005 0.000 0.247 9 V C 3.057 178.950 176.094 -0.335 0.000 1.051 9 V CA 1.937 64.101 62.300 -0.227 0.000 1.036 9 V CB -1.200 30.439 31.823 -0.308 0.000 0.654 9 V HN 0.630 nan 8.190 nan 0.000 0.451 10 A N 0.003 122.727 122.820 -0.160 0.000 1.908 10 A HA -0.157 4.166 4.320 0.005 0.000 0.218 10 A C 2.424 179.972 177.584 -0.060 0.000 1.181 10 A CA 2.180 54.186 52.037 -0.051 0.000 0.627 10 A CB -0.806 18.326 19.000 0.221 0.000 0.818 10 A HN 0.586 nan 8.150 nan 0.000 0.445 11 A N -0.352 122.446 122.820 -0.036 0.000 1.972 11 A HA 0.205 4.528 4.320 0.005 0.000 0.219 11 A C 2.389 179.933 177.584 -0.067 0.000 1.169 11 A CA 1.866 53.882 52.037 -0.034 0.000 0.635 11 A CB -0.828 18.162 19.000 -0.018 0.000 0.810 11 A HN 1.091 nan 8.150 nan 0.000 0.446 12 A N -0.303 122.454 122.820 -0.105 0.000 2.119 12 A HA 0.077 4.400 4.320 0.005 0.000 0.217 12 A C 1.946 179.445 177.584 -0.141 0.000 1.153 12 A CA 0.941 52.908 52.037 -0.118 0.000 0.692 12 A CB -0.564 18.355 19.000 -0.136 0.000 0.799 12 A HN 0.503 nan 8.150 nan 0.000 0.458 13 I N -0.183 120.280 120.570 -0.179 0.000 2.208 13 I HA -0.248 3.925 4.170 0.005 0.000 0.245 13 I C 2.557 178.604 176.117 -0.117 0.000 1.097 13 I CA 1.365 62.548 61.300 -0.194 0.000 1.363 13 I CB -0.570 37.296 38.000 -0.223 0.000 1.051 13 I HN 0.428 nan 8.210 nan 0.000 0.413 14 G N 0.091 108.843 108.800 -0.079 0.000 2.559 14 G HA2 -0.116 3.847 3.960 0.005 0.000 0.216 14 G HA3 -0.116 3.847 3.960 0.005 0.000 0.216 14 G C 1.508 176.379 174.900 -0.048 0.000 1.126 14 G CA 0.683 45.752 45.100 -0.052 0.000 0.778 14 G HN 0.527 nan 8.290 nan 0.000 0.543 15 G N -0.638 108.126 108.800 -0.060 0.000 2.880 15 G HA2 0.448 4.410 3.960 0.005 0.000 0.209 15 G HA3 0.448 4.410 3.960 0.005 0.000 0.209 15 G C 0.929 175.801 174.900 -0.048 0.000 1.157 15 G CA 0.531 45.603 45.100 -0.048 0.000 0.779 15 G HN 1.228 nan 8.290 nan 0.000 0.539 16 G N -1.095 107.664 108.800 -0.068 0.000 2.698 16 G HA2 0.224 4.187 3.960 0.005 0.000 0.225 16 G HA3 0.224 4.187 3.960 0.005 0.000 0.225 16 G C 1.066 175.912 174.900 -0.091 0.000 1.345 16 G CA 0.159 45.218 45.100 -0.068 0.000 0.871 16 G HN 1.082 nan 8.290 nan 0.000 0.540 17 A N -0.615 122.143 122.820 -0.103 0.000 1.908 17 A HA 0.053 4.376 4.320 0.005 0.000 0.218 17 A C 2.565 180.108 177.584 -0.068 0.000 1.181 17 A CA 2.659 54.569 52.037 -0.211 0.000 0.627 17 A CB -0.397 18.355 19.000 -0.414 0.000 0.818 17 A HN 1.617 nan 8.150 nan 0.000 0.445 18 I N -0.754 119.885 120.570 0.115 0.000 2.252 18 I HA -0.195 3.977 4.170 0.005 0.000 0.245 18 I C 2.636 178.770 176.117 0.029 0.000 1.102 18 I CA 1.369 62.768 61.300 0.165 0.000 1.385 18 I CB -0.140 37.932 38.000 0.120 0.000 1.064 18 I HN 0.316 nan 8.210 nan 0.000 0.414 19 A N 0.892 123.700 122.820 -0.020 0.000 1.930 19 A HA -0.156 4.167 4.320 0.005 0.000 0.217 19 A C 2.212 179.745 177.584 -0.084 0.000 1.175 19 A CA 1.656 53.660 52.037 -0.054 0.000 0.627 19 A CB -0.896 18.069 19.000 -0.059 0.000 0.815 19 A HN 0.529 nan 8.150 nan 0.000 0.443 20 I N -0.138 120.365 120.570 -0.111 0.000 2.127 20 I HA -0.308 3.865 4.170 0.005 0.000 0.241 20 I C 2.996 179.044 176.117 -0.114 0.000 1.075 20 I CA 1.196 62.407 61.300 -0.150 0.000 1.334 20 I CB -0.414 37.459 38.000 -0.211 0.000 1.040 20 I HN 0.351 nan 8.210 nan 0.000 0.405 21 A N -0.227 122.546 122.820 -0.079 0.000 1.940 21 A HA -0.265 4.058 4.320 0.005 0.000 0.219 21 A C 2.494 180.021 177.584 -0.094 0.000 1.176 21 A CA 2.309 54.319 52.037 -0.045 0.000 0.631 21 A CB -0.860 18.193 19.000 0.088 0.000 0.814 21 A HN 0.425 nan 8.150 nan 0.000 0.446 22 S N -0.709 114.932 115.700 -0.099 0.000 2.368 22 S HA -0.129 4.344 4.470 0.005 0.000 0.225 22 S C 1.903 176.416 174.600 -0.144 0.000 1.030 22 S CA 1.613 59.724 58.200 -0.147 0.000 0.999 22 S CB -0.503 62.625 63.200 -0.120 0.000 0.844 22 S HN 0.305 nan 8.310 nan 0.000 0.459 23 V N 2.162 122.011 119.914 -0.108 0.000 2.343 23 V HA -0.156 3.967 4.120 0.005 0.000 0.247 23 V C 2.418 178.466 176.094 -0.077 0.000 1.051 23 V CA 1.854 64.101 62.300 -0.088 0.000 1.036 23 V CB -0.651 31.123 31.823 -0.082 0.000 0.654 23 V HN 0.488 nan 8.190 nan 0.000 0.451 24 L N -0.849 120.329 121.223 -0.076 0.000 2.017 24 L HA -0.195 4.148 4.340 0.005 0.000 0.208 24 L C 2.353 179.187 176.870 -0.060 0.000 1.073 24 L CA 1.847 56.657 54.840 -0.049 0.000 0.745 24 L CB -0.468 41.569 42.059 -0.037 0.000 0.894 24 L HN 0.278 nan 8.230 nan 0.000 0.432 25 I N -0.422 120.077 120.570 -0.119 0.000 2.233 25 I HA -0.233 3.940 4.170 0.005 0.000 0.243 25 I C 2.543 178.574 176.117 -0.143 0.000 1.093 25 I CA 1.900 63.106 61.300 -0.156 0.000 1.380 25 I CB -0.330 37.477 38.000 -0.321 0.000 1.067 25 I HN 0.398 nan 8.210 nan 0.000 0.413 26 T N -2.015 112.418 114.554 -0.202 0.000 3.037 26 T HA 0.420 4.773 4.350 0.005 0.000 0.251 26 T C 0.987 175.651 174.700 -0.059 0.000 1.079 26 T CA 0.293 62.274 62.100 -0.198 0.000 1.067 26 T CB 0.169 68.823 68.868 -0.357 0.000 0.948 26 T HN 0.539 nan 8.240 nan 0.000 0.496 27 G N 1.980 110.750 108.800 -0.051 0.000 2.758 27 G HA2 -0.060 3.903 3.960 0.005 0.000 0.686 27 G HA3 -0.060 3.903 3.960 0.005 0.000 0.686 27 G C -2.100 172.793 174.900 -0.012 0.000 1.389 27 G CA -0.495 44.597 45.100 -0.014 0.000 0.845 27 G HN 0.114 nan 8.290 nan 0.000 0.572 28 P HA -0.098 nan 4.420 nan 0.000 0.217 28 P C 2.052 179.356 177.300 0.008 0.000 1.148 28 P CA 2.473 65.575 63.100 0.004 0.000 0.828 28 P CB -0.031 31.678 31.700 0.014 0.000 0.783 29 S N -2.645 113.066 115.700 0.019 0.000 2.528 29 S HA 0.256 4.728 4.470 0.005 0.000 0.219 29 S C 1.763 176.385 174.600 0.037 0.000 0.985 29 S CA 0.544 58.761 58.200 0.028 0.000 0.914 29 S CB -0.986 62.236 63.200 0.037 0.000 0.776 29 S HN 0.288 nan 8.310 nan 0.000 0.526 30 G N 2.010 110.827 108.800 0.029 0.000 2.179 30 G HA2 -0.255 3.708 3.960 0.005 0.000 0.260 30 G HA3 -0.255 3.708 3.960 0.005 0.000 0.260 30 G C 0.481 175.454 174.900 0.121 0.000 0.977 30 G CA 0.346 45.470 45.100 0.041 0.000 0.641 30 G HN 0.568 nan 8.290 nan 0.000 0.533 31 N N 0.303 119.073 118.700 0.116 0.000 2.194 31 N HA 0.244 4.987 4.740 0.005 0.000 0.231 31 N C -0.743 174.837 175.510 0.117 0.000 1.247 31 N CA 0.432 53.577 53.050 0.158 0.000 0.884 31 N CB 1.134 39.706 38.487 0.142 0.000 1.146 31 N HN 0.380 nan 8.380 nan 0.000 0.516 32 D N 0.248 120.698 120.400 0.084 0.000 2.634 32 D HA 0.303 4.946 4.640 0.005 0.000 0.236 32 D C -0.195 176.131 176.300 0.042 0.000 1.323 32 D CA -0.185 53.851 54.000 0.060 0.000 0.884 32 D CB 0.207 41.036 40.800 0.049 0.000 1.496 32 D HN 0.153 nan 8.370 nan 0.000 0.525 33 G N 0.792 109.617 108.800 0.041 0.000 3.212 33 G HA2 0.361 4.324 3.960 0.005 0.000 0.188 33 G HA3 0.361 4.324 3.960 0.005 0.000 0.188 33 G C 0.936 175.854 174.900 0.030 0.000 1.254 33 G CA -0.504 44.608 45.100 0.021 0.000 0.957 33 G HN 0.268 nan 8.290 nan 0.000 0.596 34 L N -0.558 120.679 121.223 0.024 0.000 2.156 34 L HA 0.163 4.506 4.340 0.005 0.000 0.208 34 L C 1.178 178.081 176.870 0.054 0.000 1.095 34 L CA 0.820 55.685 54.840 0.041 0.000 0.770 34 L CB 0.021 42.107 42.059 0.045 0.000 0.914 34 L HN 0.392 nan 8.230 nan 0.000 0.439 35 E N -0.323 119.912 120.200 0.059 0.000 2.242 35 E HA 0.394 4.747 4.350 0.005 0.000 0.275 35 E C 0.152 176.809 176.600 0.096 0.000 1.002 35 E CA -0.287 56.171 56.400 0.098 0.000 0.841 35 E CB 1.505 31.289 29.700 0.139 0.000 1.109 35 E HN 0.092 nan 8.360 nan 0.000 0.394 36 G N 1.109 109.958 108.800 0.081 0.000 2.653 36 G HA2 0.423 4.386 3.960 0.005 0.000 0.265 36 G HA3 0.423 4.386 3.960 0.005 0.000 0.265 36 G C -1.005 173.911 174.900 0.028 0.000 1.237 36 G CA -0.306 44.818 45.100 0.039 0.000 0.946 36 G HN 0.466 nan 8.290 nan 0.000 0.522 37 V N -0.339 119.527 119.914 -0.080 0.000 2.891 37 V HA 0.711 4.834 4.120 0.005 0.000 0.304 37 V C -0.623 175.243 176.094 -0.380 0.000 1.171 37 V CA -0.054 62.093 62.300 -0.254 0.000 0.943 37 V CB 2.190 33.825 31.823 -0.312 0.000 1.037 37 V HN 1.476 nan 8.190 nan 0.000 0.427 38 S N 4.749 120.179 115.700 -0.450 0.000 2.540 38 S HA 0.624 5.097 4.470 0.005 0.000 0.275 38 S C -0.658 173.646 174.600 -0.493 0.000 1.123 38 S CA -0.542 57.403 58.200 -0.425 0.000 0.907 38 S CB 1.682 64.771 63.200 -0.185 0.000 1.081 38 S HN 0.633 nan 8.310 nan 0.000 0.476 39 Y N 1.257 121.578 120.300 0.035 0.000 2.462 39 Y HA 0.498 5.051 4.550 0.004 0.000 0.261 39 Y C 0.473 176.474 175.900 0.168 0.000 1.146 39 Y CA -0.458 57.695 58.100 0.087 0.000 1.283 39 Y CB 0.214 38.719 38.460 0.074 0.000 1.090 39 Y HN 0.519 nan 8.280 nan 0.000 0.526 40 I N 1.989 122.696 120.570 0.229 0.000 2.404 40 I HA 0.330 4.503 4.170 0.005 0.000 0.293 40 I C -2.509 173.766 176.117 0.263 0.000 0.992 40 I CA -2.462 58.982 61.300 0.240 0.000 1.149 40 I CB 1.885 39.998 38.000 0.188 0.000 1.315 40 I HN -0.248 nan 8.210 nan 0.000 0.446 41 P HA 0.099 nan 4.420 nan 0.000 0.269 41 P C -1.499 176.141 177.300 0.567 0.000 1.209 41 P CA 0.323 63.611 63.100 0.313 0.000 0.776 41 P CB 0.245 32.057 31.700 0.187 0.000 0.876 42 Y N -1.242 119.275 120.300 0.362 0.000 2.615 42 Y HA 0.627 5.181 4.550 0.006 0.000 0.341 42 Y C -0.710 175.081 175.900 -0.182 0.000 1.089 42 Y CA -1.625 56.596 58.100 0.203 0.000 1.049 42 Y CB 1.509 39.992 38.460 0.039 0.000 1.296 42 Y HN 0.050 nan 8.280 nan 0.000 0.470 43 K N 2.592 122.574 120.400 -0.697 0.000 2.211 43 K HA 0.185 4.508 4.320 0.005 0.000 0.275 43 K C -0.829 175.485 176.600 -0.476 0.000 1.024 43 K CA -0.658 55.038 56.287 -0.985 0.000 0.887 43 K CB 0.634 32.411 32.500 -1.205 0.000 1.084 43 K HN 0.850 nan 8.250 nan 0.000 0.463 44 D N 2.676 122.795 120.400 -0.469 0.000 2.447 44 D HA -0.054 4.589 4.640 0.005 0.000 0.265 44 D C 1.008 177.201 176.300 -0.178 0.000 1.250 44 D CA -0.313 53.542 54.000 -0.240 0.000 1.046 44 D CB 0.469 41.116 40.800 -0.256 0.000 1.095 44 D HN 0.514 nan 8.370 nan 0.000 0.555 45 I N -0.374 120.124 120.570 -0.120 0.000 2.916 45 I HA -0.147 4.025 4.170 0.005 0.000 0.267 45 I C 1.253 177.303 176.117 -0.111 0.000 1.263 45 I CA 0.696 61.932 61.300 -0.106 0.000 1.471 45 I CB 0.092 38.035 38.000 -0.095 0.000 1.089 45 I HN 0.379 nan 8.210 nan 0.000 0.468 46 V N -1.654 118.182 119.914 -0.130 0.000 3.342 46 V HA 0.534 4.657 4.120 0.005 0.000 0.322 46 V C 1.212 177.219 176.094 -0.145 0.000 1.370 46 V CA 0.204 62.434 62.300 -0.117 0.000 1.170 46 V CB -0.784 30.979 31.823 -0.101 0.000 1.101 46 V HN 0.456 nan 8.190 nan 0.000 0.442 47 G N 0.099 108.781 108.800 -0.198 0.000 2.147 47 G HA2 -0.198 3.765 3.960 0.005 0.000 0.244 47 G HA3 -0.198 3.765 3.960 0.005 0.000 0.244 47 G C -0.023 174.691 174.900 -0.310 0.000 1.005 47 G CA 0.152 45.101 45.100 -0.251 0.000 0.713 47 G HN 0.834 nan 8.290 nan 0.000 0.515 48 V N 0.170 119.896 119.914 -0.313 0.000 2.394 48 V HA 0.565 4.687 4.120 0.005 0.000 0.282 48 V C 0.589 176.465 176.094 -0.363 0.000 1.031 48 V CA -0.942 61.198 62.300 -0.266 0.000 0.881 48 V CB 0.991 32.697 31.823 -0.195 0.000 0.982 48 V HN 0.312 nan 8.190 nan 0.000 0.451 49 W N 3.224 124.410 121.300 -0.189 0.000 2.251 49 W HA 0.437 5.100 4.660 0.005 0.000 0.327 49 W C 0.605 176.944 176.519 -0.301 0.000 1.361 49 W CA 0.349 57.559 57.345 -0.224 0.000 1.234 49 W CB 0.721 30.099 29.460 -0.136 0.000 1.212 49 W HN 0.474 nan 8.180 nan 0.000 0.557 50 T N 2.528 116.983 114.554 -0.166 0.000 2.903 50 T HA 0.647 5.000 4.350 0.005 0.000 0.299 50 T C -1.343 173.240 174.700 -0.195 0.000 1.093 50 T CA -0.677 61.231 62.100 -0.320 0.000 1.002 50 T CB 2.101 70.549 68.868 -0.700 0.000 1.127 50 T HN 0.270 nan 8.240 nan 0.000 0.488 51 V N 1.035 120.891 119.914 -0.096 0.000 3.258 51 V HA 0.600 4.723 4.120 0.005 0.000 0.299 51 V C -0.132 175.896 176.094 -0.109 0.000 1.376 51 V CA -0.314 61.935 62.300 -0.085 0.000 1.063 51 V CB 1.352 33.002 31.823 -0.287 0.000 1.103 51 V HN 1.315 nan 8.190 nan 0.000 0.451 52 c N 1.549 120.025 118.600 -0.208 0.000 0.168 52 c HA -0.222 4.351 4.570 0.005 0.000 0.017 52 c C 1.042 174.961 174.090 -0.284 0.000 0.171 52 c CA 0.846 56.988 56.329 -0.312 0.000 0.499 52 c CB -1.715 40.664 42.510 -0.218 0.000 3.212 52 c HN 1.013 nan 8.230 nan 0.000 1.118 53 H N 2.452 121.534 119.070 0.020 0.000 2.989 53 H HA 0.335 4.894 4.556 0.004 0.000 0.284 53 H C 1.470 176.907 175.328 0.182 0.000 1.440 53 H CA 1.328 57.411 56.048 0.058 0.000 1.209 53 H CB -0.886 28.884 29.762 0.012 0.000 1.453 53 H HN 1.309 nan 8.280 nan 0.000 0.550 54 G N 1.195 110.105 108.800 0.183 0.000 2.136 54 G HA2 -0.301 3.662 3.960 0.005 0.000 0.242 54 G HA3 -0.301 3.662 3.960 0.005 0.000 0.242 54 G C 0.168 175.117 174.900 0.082 0.000 0.989 54 G CA 0.281 45.464 45.100 0.138 0.000 0.682 54 G HN 0.692 nan 8.290 nan 0.000 0.522 55 H N 1.395 120.482 119.070 0.029 0.000 2.928 55 H HA 0.510 5.068 4.556 0.005 0.000 0.338 55 H C 0.842 176.119 175.328 -0.086 0.000 1.047 55 H CA 1.439 57.479 56.048 -0.013 0.000 1.435 55 H CB 0.641 30.383 29.762 -0.034 0.000 1.428 55 H HN 0.502 nan 8.280 nan 0.000 0.590 56 T N 1.969 116.071 114.554 -0.753 0.000 2.906 56 T HA 0.755 5.107 4.350 0.005 0.000 0.295 56 T C 0.056 174.313 174.700 -0.738 0.000 1.061 56 T CA -0.234 61.512 62.100 -0.591 0.000 1.000 56 T CB 2.010 70.676 68.868 -0.337 0.000 1.103 56 T HN 1.037 nan 8.240 nan 0.000 0.486 57 G N 0.758 109.335 108.800 -0.372 0.000 2.327 57 G HA2 0.294 4.257 3.960 0.005 0.000 0.291 57 G HA3 0.294 4.257 3.960 0.005 0.000 0.291 57 G C -0.589 174.284 174.900 -0.045 0.000 1.290 57 G CA -0.885 44.104 45.100 -0.185 0.000 0.857 57 G HN 0.633 nan 8.290 nan 0.000 0.520 58 K N 0.054 120.454 120.400 0.001 0.000 2.444 58 K HA 0.087 4.410 4.320 0.005 0.000 0.193 58 K C 0.550 177.173 176.600 0.038 0.000 1.024 58 K CA 0.841 57.136 56.287 0.014 0.000 1.077 58 K CB 0.358 32.863 32.500 0.009 0.000 0.833 58 K HN 0.538 nan 8.250 nan 0.000 0.517 59 D N 0.219 120.673 120.400 0.091 0.000 2.501 59 D HA 0.054 4.696 4.640 0.005 0.000 0.226 59 D C 0.171 176.561 176.300 0.149 0.000 1.198 59 D CA -0.294 53.774 54.000 0.113 0.000 0.830 59 D CB -0.130 40.751 40.800 0.134 0.000 1.014 59 D HN 0.032 nan 8.370 nan 0.000 0.496 60 I N 1.362 122.001 120.570 0.116 0.000 2.312 60 I HA 0.137 4.310 4.170 0.005 0.000 0.291 60 I C 0.348 176.510 176.117 0.075 0.000 1.031 60 I CA -0.443 60.934 61.300 0.129 0.000 1.293 60 I CB 1.121 39.155 38.000 0.057 0.000 1.403 60 I HN -0.219 nan 8.210 nan 0.000 0.484 61 M N 7.360 127.067 119.600 0.178 0.000 2.135 61 M HA 0.173 4.656 4.480 0.005 0.000 0.345 61 M C 1.097 177.414 176.300 0.028 0.000 1.340 61 M CA -0.071 55.262 55.300 0.055 0.000 1.162 61 M CB 0.887 33.499 32.600 0.020 0.000 1.570 61 M HN 0.638 nan 8.290 nan 0.000 0.454 62 L N 2.050 123.196 121.223 -0.129 0.000 2.129 62 L HA -0.173 4.170 4.340 0.005 0.000 0.212 62 L C 1.921 178.742 176.870 -0.080 0.000 1.087 62 L CA 1.568 56.275 54.840 -0.221 0.000 0.757 62 L CB -0.626 41.181 42.059 -0.419 0.000 0.896 62 L HN 0.888 nan 8.230 nan 0.000 0.434 63 G N -0.524 108.245 108.800 -0.052 0.000 3.141 63 G HA2 -0.024 3.939 3.960 0.005 0.000 0.218 63 G HA3 -0.024 3.939 3.960 0.005 0.000 0.218 63 G C 0.547 175.443 174.900 -0.008 0.000 1.170 63 G CA -0.296 44.789 45.100 -0.025 0.000 0.769 63 G HN 0.163 nan 8.290 nan 0.000 0.546 64 K N 0.783 121.187 120.400 0.008 0.000 2.156 64 K HA 0.418 4.740 4.320 0.005 0.000 0.271 64 K C -0.760 175.863 176.600 0.040 0.000 0.995 64 K CA -0.384 55.864 56.287 -0.064 0.000 0.890 64 K CB 0.904 33.246 32.500 -0.264 0.000 1.073 64 K HN -0.082 nan 8.250 nan 0.000 0.454 65 T N 4.118 118.671 114.554 -0.001 0.000 2.738 65 T HA 0.209 4.562 4.350 0.005 0.000 0.298 65 T C -0.829 173.906 174.700 0.058 0.000 0.962 65 T CA -0.166 61.993 62.100 0.099 0.000 0.972 65 T CB -0.143 68.763 68.868 0.063 0.000 0.928 65 T HN 0.339 nan 8.240 nan 0.000 0.474 66 Y N 2.276 122.641 120.300 0.108 0.000 2.304 66 Y HA 0.341 4.894 4.550 0.005 0.000 0.327 66 Y C 1.733 177.697 175.900 0.107 0.000 1.209 66 Y CA -0.699 57.465 58.100 0.106 0.000 1.299 66 Y CB 0.783 39.318 38.460 0.124 0.000 1.249 66 Y HN 0.559 nan 8.280 nan 0.000 0.519 67 T N -1.275 113.378 114.554 0.164 0.000 2.918 67 T HA 0.271 4.624 4.350 0.005 0.000 0.283 67 T C 0.893 175.672 174.700 0.131 0.000 1.001 67 T CA -0.995 61.134 62.100 0.049 0.000 1.041 67 T CB 1.430 70.300 68.868 0.003 0.000 1.028 67 T HN 0.667 nan 8.240 nan 0.000 0.511 68 K N 0.851 121.273 120.400 0.036 0.000 2.059 68 K HA -0.195 4.128 4.320 0.005 0.000 0.212 68 K C 2.575 179.263 176.600 0.148 0.000 1.050 68 K CA 1.647 58.025 56.287 0.151 0.000 0.927 68 K CB -0.724 31.814 32.500 0.063 0.000 0.714 68 K HN 0.757 nan 8.250 nan 0.000 0.447 69 A N 1.471 124.342 122.820 0.085 0.000 1.908 69 A HA -0.234 4.089 4.320 0.005 0.000 0.218 69 A C 1.930 179.568 177.584 0.089 0.000 1.181 69 A CA 1.685 53.766 52.037 0.072 0.000 0.627 69 A CB -0.432 18.590 19.000 0.037 0.000 0.818 69 A HN 0.337 nan 8.150 nan 0.000 0.445 70 E N -0.962 119.303 120.200 0.108 0.000 2.110 70 E HA -0.179 4.174 4.350 0.005 0.000 0.193 70 E C 2.051 178.742 176.600 0.152 0.000 0.988 70 E CA 1.243 57.725 56.400 0.136 0.000 0.804 70 E CB -0.339 29.476 29.700 0.190 0.000 0.745 70 E HN 0.691 nan 8.360 nan 0.000 0.458 71 c N 0.736 119.444 118.600 0.180 0.000 2.440 71 c HA -0.080 4.493 4.570 0.005 0.000 0.278 71 c C 2.561 176.781 174.090 0.217 0.000 1.295 71 c CA 0.557 56.970 56.329 0.141 0.000 1.738 71 c CB -0.529 42.023 42.510 0.071 0.000 1.987 71 c HN 0.383 nan 8.230 nan 0.000 0.492 72 K N 1.115 121.640 120.400 0.208 0.000 2.057 72 K HA -0.068 4.255 4.320 0.005 0.000 0.206 72 K C 2.138 178.780 176.600 0.069 0.000 1.050 72 K CA 1.372 57.743 56.287 0.141 0.000 0.935 72 K CB -0.283 32.277 32.500 0.099 0.000 0.715 72 K HN 0.380 nan 8.250 nan 0.000 0.439 73 A N 1.164 124.019 122.820 0.058 0.000 1.940 73 A HA -0.155 4.168 4.320 0.005 0.000 0.219 73 A C 2.066 179.653 177.584 0.006 0.000 1.176 73 A CA 1.363 53.416 52.037 0.027 0.000 0.631 73 A CB -0.583 18.432 19.000 0.026 0.000 0.814 73 A HN 0.322 nan 8.150 nan 0.000 0.446 74 L N -1.310 119.909 121.223 -0.008 0.000 2.072 74 L HA -0.112 4.231 4.340 0.005 0.000 0.205 74 L C 2.508 179.383 176.870 0.008 0.000 1.079 74 L CA 0.950 55.736 54.840 -0.090 0.000 0.752 74 L CB -0.420 41.476 42.059 -0.271 0.000 0.906 74 L HN 0.474 nan 8.230 nan 0.000 0.436 75 L N 0.402 121.663 121.223 0.064 0.000 2.046 75 L HA -0.236 4.107 4.340 0.005 0.000 0.208 75 L C 2.072 178.946 176.870 0.007 0.000 1.077 75 L CA 1.898 56.775 54.840 0.061 0.000 0.747 75 L CB -0.780 41.277 42.059 -0.004 0.000 0.896 75 L HN 0.254 nan 8.230 nan 0.000 0.432 76 N N -0.405 118.293 118.700 -0.004 0.000 2.043 76 N HA -0.244 4.499 4.740 0.005 0.000 0.193 76 N C 1.840 177.344 175.510 -0.009 0.000 1.037 76 N CA 1.930 54.970 53.050 -0.017 0.000 0.851 76 N CB -0.090 38.391 38.487 -0.011 0.000 1.027 76 N HN 0.356 nan 8.380 nan 0.000 0.422 77 K N -0.269 120.135 120.400 0.006 0.000 2.063 77 K HA -0.122 4.201 4.320 0.005 0.000 0.208 77 K C 1.207 177.825 176.600 0.029 0.000 1.048 77 K CA 1.446 57.741 56.287 0.013 0.000 0.928 77 K CB -0.104 32.409 32.500 0.021 0.000 0.713 77 K HN 0.320 nan 8.250 nan 0.000 0.442 78 D N 0.942 121.389 120.400 0.078 0.000 2.144 78 D HA -0.099 4.544 4.640 0.005 0.000 0.200 78 D C 1.916 178.256 176.300 0.067 0.000 0.978 78 D CA 0.848 54.923 54.000 0.126 0.000 0.833 78 D CB -0.098 40.876 40.800 0.290 0.000 0.961 78 D HN 0.119 nan 8.370 nan 0.000 0.470 79 L N 0.544 121.771 121.223 0.006 0.000 2.093 79 L HA -0.107 4.236 4.340 0.005 0.000 0.208 79 L C 2.449 179.195 176.870 -0.208 0.000 1.085 79 L CA 0.952 55.727 54.840 -0.108 0.000 0.755 79 L CB -0.335 41.658 42.059 -0.110 0.000 0.904 79 L HN -0.018 nan 8.230 nan 0.000 0.435 80 A N -0.533 122.213 122.820 -0.123 0.000 1.930 80 A HA -0.177 4.146 4.320 0.005 0.000 0.217 80 A C 2.337 179.844 177.584 -0.128 0.000 1.175 80 A CA 2.164 54.127 52.037 -0.124 0.000 0.627 80 A CB -0.757 18.208 19.000 -0.059 0.000 0.815 80 A HN 0.364 nan 8.150 nan 0.000 0.443 81 T N -0.318 114.183 114.554 -0.089 0.000 2.708 81 T HA -0.115 4.238 4.350 0.005 0.000 0.266 81 T C 1.897 176.521 174.700 -0.126 0.000 1.037 81 T CA 1.555 63.609 62.100 -0.076 0.000 1.146 81 T CB -0.439 68.407 68.868 -0.037 0.000 0.865 81 T HN 0.154 nan 8.240 nan 0.000 0.435 82 V N 1.836 121.647 119.914 -0.171 0.000 2.287 82 V HA -0.221 3.902 4.120 0.005 0.000 0.248 82 V C 2.899 178.785 176.094 -0.347 0.000 1.053 82 V CA 1.828 63.984 62.300 -0.239 0.000 1.027 82 V CB -1.277 30.405 31.823 -0.235 0.000 0.646 82 V HN 0.542 nan 8.190 nan 0.000 0.447 83 A N -0.134 122.361 122.820 -0.541 0.000 1.883 83 A HA -0.268 4.055 4.320 0.005 0.000 0.217 83 A C 2.363 179.863 177.584 -0.140 0.000 1.186 83 A CA 2.068 53.825 52.037 -0.467 0.000 0.624 83 A CB -0.584 18.142 19.000 -0.458 0.000 0.822 83 A HN 0.510 nan 8.150 nan 0.000 0.444 84 R N -0.722 119.715 120.500 -0.105 0.000 2.105 84 R HA -0.195 4.148 4.340 0.005 0.000 0.239 84 R C 2.443 178.753 176.300 0.017 0.000 1.135 84 R CA 1.832 57.917 56.100 -0.025 0.000 0.967 84 R CB -0.343 29.943 30.300 -0.024 0.000 0.861 84 R HN 0.718 nan 8.270 nan 0.000 0.442 85 Q N 0.043 119.830 119.800 -0.023 0.000 2.123 85 Q HA -0.086 4.257 4.340 0.005 0.000 0.199 85 Q C 2.163 178.207 176.000 0.073 0.000 0.966 85 Q CA 1.434 57.243 55.803 0.010 0.000 0.845 85 Q CB 0.104 28.803 28.738 -0.066 0.000 0.907 85 Q HN 0.526 nan 8.270 nan 0.000 0.439 86 I N -3.595 116.994 120.570 0.031 0.000 3.790 86 I HA 0.125 4.298 4.170 0.005 0.000 0.305 86 I C 1.314 177.595 176.117 0.274 0.000 1.253 86 I CA 0.080 61.438 61.300 0.097 0.000 1.355 86 I CB 0.024 37.872 38.000 -0.254 0.000 1.137 86 I HN -0.120 nan 8.210 nan 0.000 0.435 87 N N 2.614 121.429 118.700 0.190 0.000 2.104 87 N HA -0.096 4.647 4.740 0.005 0.000 0.190 87 N C -0.821 174.804 175.510 0.192 0.000 1.024 87 N CA 1.733 54.898 53.050 0.192 0.000 0.853 87 N CB -1.662 36.912 38.487 0.144 0.000 1.008 87 N HN 0.378 nan 8.380 nan 0.000 0.424 88 P HA -0.044 nan 4.420 nan 0.000 0.228 88 P C 0.563 177.863 177.300 0.001 0.000 1.151 88 P CA 0.946 64.080 63.100 0.058 0.000 0.770 88 P CB -0.122 31.571 31.700 -0.010 0.000 0.786 89 Y N -1.541 118.831 120.300 0.120 0.000 2.478 89 Y HA 0.219 4.772 4.550 0.005 0.000 0.261 89 Y C 1.125 177.108 175.900 0.139 0.000 1.127 89 Y CA -0.172 58.008 58.100 0.133 0.000 1.288 89 Y CB 0.090 38.666 38.460 0.192 0.000 1.084 89 Y HN -0.166 nan 8.280 nan 0.000 0.530 90 I N 1.501 122.243 120.570 0.287 0.000 2.297 90 I HA 0.131 4.304 4.170 0.005 0.000 0.291 90 I C 0.474 176.666 176.117 0.125 0.000 1.033 90 I CA -0.260 61.169 61.300 0.215 0.000 1.253 90 I CB 1.177 39.317 38.000 0.234 0.000 1.396 90 I HN -0.025 nan 8.210 nan 0.000 0.476 91 K N 5.050 125.505 120.400 0.092 0.000 2.354 91 K HA 0.185 4.508 4.320 0.005 0.000 0.194 91 K C 0.225 176.853 176.600 0.046 0.000 1.038 91 K CA 0.412 56.733 56.287 0.056 0.000 1.052 91 K CB 0.519 33.043 32.500 0.041 0.000 0.861 91 K HN 0.541 nan 8.250 nan 0.000 0.535 92 V N -1.113 118.833 119.914 0.053 0.000 2.881 92 V HA 0.470 4.593 4.120 0.005 0.000 0.316 92 V C -0.426 175.693 176.094 0.042 0.000 1.070 92 V CA -1.138 61.187 62.300 0.041 0.000 0.976 92 V CB 1.941 33.786 31.823 0.038 0.000 1.038 92 V HN -0.106 nan 8.190 nan 0.000 0.446 93 D N 2.723 123.142 120.400 0.032 0.000 2.389 93 D HA 0.518 5.161 4.640 0.005 0.000 0.247 93 D C -0.025 176.291 176.300 0.026 0.000 1.128 93 D CA 0.533 54.549 54.000 0.027 0.000 0.884 93 D CB 1.399 42.211 40.800 0.020 0.000 1.194 93 D HN 0.829 nan 8.370 nan 0.000 0.441 94 I N -1.501 119.081 120.570 0.020 0.000 2.969 94 I HA 0.575 4.748 4.170 0.005 0.000 0.307 94 I C -2.789 173.325 176.117 -0.006 0.000 1.149 94 I CA -2.486 58.821 61.300 0.012 0.000 1.008 94 I CB 1.973 39.984 38.000 0.017 0.000 1.232 94 I HN -0.027 nan 8.210 nan 0.000 0.435 95 P HA 0.199 nan 4.420 nan 0.000 0.272 95 P C 0.249 177.509 177.300 -0.066 0.000 1.230 95 P CA -0.267 62.821 63.100 -0.020 0.000 0.788 95 P CB 0.649 32.352 31.700 0.007 0.000 0.949 96 E N 0.423 120.570 120.200 -0.089 0.000 2.077 96 E HA -0.144 4.209 4.350 0.005 0.000 0.193 96 E C 1.752 178.236 176.600 -0.193 0.000 0.989 96 E CA 2.061 58.376 56.400 -0.141 0.000 0.800 96 E CB -1.122 28.500 29.700 -0.131 0.000 0.746 96 E HN 0.650 nan 8.360 nan 0.000 0.452 97 T N 0.036 114.474 114.554 -0.193 0.000 2.684 97 T HA -0.215 4.138 4.350 0.005 0.000 0.267 97 T C 2.044 176.659 174.700 -0.142 0.000 1.036 97 T CA 1.746 63.710 62.100 -0.227 0.000 1.148 97 T CB -0.379 68.327 68.868 -0.271 0.000 0.863 97 T HN 0.132 nan 8.240 nan 0.000 0.436 98 M N 0.696 120.245 119.600 -0.085 0.000 2.117 98 M HA -0.025 4.457 4.480 0.005 0.000 0.262 98 M C 2.669 178.893 176.300 -0.127 0.000 1.065 98 M CA 1.538 56.800 55.300 -0.063 0.000 1.114 98 M CB -0.141 32.448 32.600 -0.019 0.000 1.361 98 M HN 0.167 nan 8.290 nan 0.000 0.408 99 R N -0.250 120.131 120.500 -0.199 0.000 2.092 99 R HA -0.072 4.271 4.340 0.005 0.000 0.231 99 R C 2.115 178.022 176.300 -0.656 0.000 1.119 99 R CA 1.523 57.409 56.100 -0.357 0.000 0.970 99 R CB -0.591 29.500 30.300 -0.348 0.000 0.864 99 R HN 0.566 nan 8.270 nan 0.000 0.440 100 G N 0.068 108.559 108.800 -0.515 0.000 2.418 100 G HA2 -0.278 3.684 3.960 0.005 0.000 0.217 100 G HA3 -0.278 3.684 3.960 0.005 0.000 0.217 100 G C 1.491 176.258 174.900 -0.221 0.000 1.158 100 G CA 0.750 45.590 45.100 -0.434 0.000 0.771 100 G HN 0.460 nan 8.290 nan 0.000 0.545 101 A N 0.557 123.287 122.820 -0.150 0.000 1.933 101 A HA 0.100 4.423 4.320 0.005 0.000 0.218 101 A C 2.418 180.008 177.584 0.009 0.000 1.175 101 A CA 1.220 53.229 52.037 -0.046 0.000 0.628 101 A CB -0.352 18.632 19.000 -0.027 0.000 0.814 101 A HN 0.363 nan 8.150 nan 0.000 0.444 102 L N -1.732 119.469 121.223 -0.038 0.000 2.141 102 L HA -0.168 4.175 4.340 0.005 0.000 0.209 102 L C 2.543 179.481 176.870 0.112 0.000 1.094 102 L CA 0.966 55.837 54.840 0.050 0.000 0.763 102 L CB -0.683 41.373 42.059 -0.004 0.000 0.908 102 L HN 0.388 nan 8.230 nan 0.000 0.437 103 Y N -0.179 120.086 120.300 -0.059 0.000 2.145 103 Y HA -0.240 4.313 4.550 0.005 0.000 0.286 103 Y C 3.103 178.994 175.900 -0.014 0.000 1.145 103 Y CA 1.045 59.102 58.100 -0.073 0.000 1.148 103 Y CB -1.193 37.222 38.460 -0.074 0.000 0.981 103 Y HN 0.150 nan 8.280 nan 0.000 0.507 104 S N -0.058 115.741 115.700 0.166 0.000 2.359 104 S HA -0.245 4.228 4.470 0.005 0.000 0.224 104 S C 2.082 176.788 174.600 0.177 0.000 1.035 104 S CA 1.379 59.650 58.200 0.118 0.000 1.018 104 S CB -0.773 62.467 63.200 0.068 0.000 0.876 104 S HN 0.366 nan 8.310 nan 0.000 0.448 105 F N 2.272 122.232 119.950 0.017 0.000 2.069 105 F HA -0.067 4.462 4.527 0.004 0.000 0.298 105 F C 2.135 177.907 175.800 -0.047 0.000 1.113 105 F CA 1.811 59.801 58.000 -0.017 0.000 1.214 105 F CB -0.860 38.113 39.000 -0.046 0.000 0.978 105 F HN 0.090 nan 8.300 nan 0.000 0.474 106 V N -0.464 119.323 119.914 -0.210 0.000 2.515 106 V HA -0.295 3.828 4.120 0.005 0.000 0.250 106 V C 2.065 178.036 176.094 -0.205 0.000 1.058 106 V CA 1.905 63.992 62.300 -0.355 0.000 1.064 106 V CB -1.232 30.393 31.823 -0.331 0.000 0.675 106 V HN 0.545 nan 8.190 nan 0.000 0.461 107 Y N 1.525 121.718 120.300 -0.178 0.000 2.224 107 Y HA -0.240 4.313 4.550 0.004 0.000 0.289 107 Y C 2.486 178.300 175.900 -0.143 0.000 1.146 107 Y CA 2.147 60.168 58.100 -0.132 0.000 1.182 107 Y CB -0.112 38.307 38.460 -0.068 0.000 0.983 107 Y HN 0.366 nan 8.280 nan 0.000 0.524 108 N N -0.142 118.536 118.700 -0.037 0.000 2.173 108 N HA -0.138 4.605 4.740 0.005 0.000 0.184 108 N C 1.580 176.958 175.510 -0.220 0.000 1.025 108 N CA 2.140 55.129 53.050 -0.101 0.000 0.852 108 N CB -0.323 38.153 38.487 -0.020 0.000 0.998 108 N HN 0.273 nan 8.380 nan 0.000 0.427 109 V N -3.541 116.139 119.914 -0.390 0.000 3.660 109 V HA 0.527 4.650 4.120 0.005 0.000 0.276 109 V C 0.696 176.601 176.094 -0.316 0.000 1.317 109 V CA 0.313 62.386 62.300 -0.378 0.000 1.097 109 V CB -0.548 30.890 31.823 -0.642 0.000 0.863 109 V HN 0.349 nan 8.190 nan 0.000 0.438 110 G N -0.315 108.295 108.800 -0.317 0.000 2.721 110 G HA2 0.201 4.164 3.960 0.005 0.000 0.686 110 G HA3 0.201 4.164 3.960 0.005 0.000 0.686 110 G C 0.546 175.326 174.900 -0.199 0.000 1.236 110 G CA -0.316 44.644 45.100 -0.232 0.000 0.786 110 G HN 1.360 nan 8.290 nan 0.000 0.616 111 A N 0.758 123.482 122.820 -0.159 0.000 1.969 111 A HA 0.302 4.624 4.320 0.005 0.000 0.218 111 A C 2.816 180.356 177.584 -0.073 0.000 1.169 111 A CA 2.500 54.466 52.037 -0.118 0.000 0.635 111 A CB -0.747 18.171 19.000 -0.137 0.000 0.810 111 A HN 2.378 nan 8.150 nan 0.000 0.445 112 G N 0.228 108.983 108.800 -0.076 0.000 2.446 112 G HA2 -0.290 3.672 3.960 0.005 0.000 0.217 112 G HA3 -0.290 3.672 3.960 0.005 0.000 0.217 112 G C 1.430 176.323 174.900 -0.012 0.000 1.168 112 G CA 1.023 46.095 45.100 -0.047 0.000 0.771 112 G HN 0.519 nan 8.290 nan 0.000 0.551 113 N N -0.140 118.554 118.700 -0.011 0.000 2.289 113 N HA -0.075 4.668 4.740 0.005 0.000 0.184 113 N C 1.747 177.250 175.510 -0.012 0.000 1.016 113 N CA 0.662 53.734 53.050 0.037 0.000 0.872 113 N CB -0.302 38.177 38.487 -0.013 0.000 0.973 113 N HN 0.372 nan 8.380 nan 0.000 0.433 114 F N 1.904 121.730 119.950 -0.206 0.000 2.128 114 F HA 0.019 4.548 4.527 0.005 0.000 0.295 114 F C 2.255 178.003 175.800 -0.086 0.000 1.100 114 F CA 1.043 58.955 58.000 -0.147 0.000 1.260 114 F CB -0.024 38.882 39.000 -0.156 0.000 1.009 114 F HN -0.148 nan 8.300 nan 0.000 0.476 115 R N -0.626 119.819 120.500 -0.092 0.000 2.152 115 R HA -0.102 4.241 4.340 0.005 0.000 0.232 115 R C 1.683 177.911 176.300 -0.121 0.000 1.117 115 R CA 1.704 57.671 56.100 -0.222 0.000 0.981 115 R CB -0.633 29.462 30.300 -0.341 0.000 0.870 115 R HN 0.433 nan 8.270 nan 0.000 0.451 116 T N -2.256 112.266 114.554 -0.052 0.000 3.105 116 T HA 0.118 4.471 4.350 0.005 0.000 0.253 116 T C 0.530 175.260 174.700 0.050 0.000 1.047 116 T CA -0.342 61.767 62.100 0.014 0.000 0.944 116 T CB 0.197 69.096 68.868 0.052 0.000 1.016 116 T HN 0.072 nan 8.240 nan 0.000 0.544 117 S N 0.549 116.256 115.700 0.013 0.000 2.592 117 S HA 0.245 4.718 4.470 0.005 0.000 0.271 117 S C 1.218 175.858 174.600 0.068 0.000 1.326 117 S CA -0.448 57.839 58.200 0.144 0.000 1.024 117 S CB 1.099 64.379 63.200 0.133 0.000 0.921 117 S HN 0.178 nan 8.310 nan 0.000 0.527 118 T N 1.964 116.600 114.554 0.135 0.000 2.881 118 T HA -0.079 4.274 4.350 0.005 0.000 0.270 118 T C 1.588 176.321 174.700 0.055 0.000 1.068 118 T CA 1.209 63.356 62.100 0.077 0.000 1.131 118 T CB -0.535 68.383 68.868 0.083 0.000 0.871 118 T HN 0.594 nan 8.240 nan 0.000 0.479 119 L N 0.596 121.872 121.223 0.088 0.000 2.012 119 L HA -0.078 4.265 4.340 0.005 0.000 0.210 119 L C 2.272 179.092 176.870 -0.084 0.000 1.073 119 L CA 1.374 56.225 54.840 0.019 0.000 0.748 119 L CB -0.298 41.773 42.059 0.019 0.000 0.891 119 L HN 0.200 nan 8.230 nan 0.000 0.431 120 L N 0.025 121.109 121.223 -0.231 0.000 2.093 120 L HA -0.192 4.151 4.340 0.005 0.000 0.208 120 L C 2.671 179.478 176.870 -0.105 0.000 1.085 120 L CA 1.718 56.380 54.840 -0.298 0.000 0.755 120 L CB -0.688 41.026 42.059 -0.574 0.000 0.904 120 L HN 0.232 nan 8.230 nan 0.000 0.435 121 R N -0.309 120.152 120.500 -0.065 0.000 2.083 121 R HA -0.202 4.141 4.340 0.005 0.000 0.237 121 R C 2.313 178.611 176.300 -0.003 0.000 1.137 121 R CA 2.000 58.090 56.100 -0.016 0.000 0.951 121 R CB -0.143 30.157 30.300 -0.001 0.000 0.851 121 R HN 0.352 nan 8.270 nan 0.000 0.434 122 K N 0.082 120.481 120.400 -0.001 0.000 2.057 122 K HA -0.136 4.187 4.320 0.005 0.000 0.207 122 K C 2.152 178.759 176.600 0.012 0.000 1.049 122 K CA 1.693 57.985 56.287 0.009 0.000 0.931 122 K CB -0.219 32.289 32.500 0.013 0.000 0.714 122 K HN 0.244 nan 8.250 nan 0.000 0.440 123 I N 1.958 122.535 120.570 0.011 0.000 2.118 123 I HA -0.345 3.828 4.170 0.005 0.000 0.241 123 I C 1.662 177.799 176.117 0.033 0.000 1.070 123 I CA 1.293 62.611 61.300 0.030 0.000 1.327 123 I CB -0.385 37.647 38.000 0.054 0.000 1.034 123 I HN 0.212 nan 8.210 nan 0.000 0.405 124 N N 0.818 119.536 118.700 0.031 0.000 2.550 124 N HA -0.160 4.582 4.740 0.005 0.000 0.186 124 N C 1.430 176.955 175.510 0.025 0.000 1.110 124 N CA 0.710 53.780 53.050 0.034 0.000 0.912 124 N CB -0.159 38.350 38.487 0.037 0.000 0.968 124 N HN 0.647 nan 8.380 nan 0.000 0.448 125 Q N -1.113 118.699 119.800 0.020 0.000 2.247 125 Q HA 0.258 4.601 4.340 0.005 0.000 0.204 125 Q C 0.659 176.669 176.000 0.017 0.000 0.872 125 Q CA 0.477 56.291 55.803 0.017 0.000 0.951 125 Q CB 0.367 29.114 28.738 0.014 0.000 1.099 125 Q HN 0.087 nan 8.270 nan 0.000 0.501 126 G N 1.765 110.577 108.800 0.020 0.000 2.176 126 G HA2 -0.284 3.679 3.960 0.005 0.000 0.253 126 G HA3 -0.284 3.679 3.960 0.005 0.000 0.253 126 G C -0.096 174.816 174.900 0.019 0.000 0.979 126 G CA 0.199 45.311 45.100 0.020 0.000 0.641 126 G HN 0.491 nan 8.290 nan 0.000 0.530 127 D N 0.914 121.325 120.400 0.018 0.000 2.688 127 D HA 0.362 5.005 4.640 0.005 0.000 0.228 127 D C 1.846 178.156 176.300 0.018 0.000 1.116 127 D CA -0.664 53.346 54.000 0.016 0.000 1.023 127 D CB -0.367 40.442 40.800 0.014 0.000 1.100 127 D HN 0.089 nan 8.370 nan 0.000 0.487 128 I N 2.183 122.765 120.570 0.020 0.000 2.163 128 I HA -0.250 3.923 4.170 0.005 0.000 0.243 128 I C 2.669 178.797 176.117 0.019 0.000 1.085 128 I CA 1.439 62.752 61.300 0.022 0.000 1.347 128 I CB -0.974 37.040 38.000 0.024 0.000 1.044 128 I HN 0.398 nan 8.210 nan 0.000 0.408 129 K N 0.451 120.861 120.400 0.017 0.000 2.148 129 K HA 0.002 4.325 4.320 0.005 0.000 0.204 129 K C 2.274 178.883 176.600 0.014 0.000 1.050 129 K CA 1.375 57.671 56.287 0.015 0.000 0.942 129 K CB -1.753 30.755 32.500 0.013 0.000 0.724 129 K HN 0.524 nan 8.250 nan 0.000 0.446 130 G N 0.405 109.214 108.800 0.014 0.000 2.403 130 G HA2 0.099 4.062 3.960 0.005 0.000 0.216 130 G HA3 0.099 4.062 3.960 0.005 0.000 0.216 130 G C 1.997 176.908 174.900 0.017 0.000 1.154 130 G CA 1.314 46.424 45.100 0.016 0.000 0.784 130 G HN 0.735 nan 8.290 nan 0.000 0.538 131 A N 0.557 123.385 122.820 0.014 0.000 1.859 131 A HA -0.175 4.147 4.320 0.005 0.000 0.217 131 A C 2.596 180.175 177.584 -0.009 0.000 1.198 131 A CA 1.985 54.026 52.037 0.007 0.000 0.629 131 A CB -1.277 17.730 19.000 0.012 0.000 0.830 131 A HN 0.429 nan 8.150 nan 0.000 0.446 132 c N -0.419 118.176 118.600 -0.008 0.000 2.391 132 c HA -0.154 4.419 4.570 0.005 0.000 0.276 132 c C 2.363 176.445 174.090 -0.012 0.000 1.217 132 c CA 1.257 57.574 56.329 -0.020 0.000 1.766 132 c CB -1.423 41.087 42.510 0.000 0.000 2.046 132 c HN 0.614 nan 8.230 nan 0.000 0.475 133 D N -0.046 120.360 120.400 0.009 0.000 2.178 133 D HA -0.106 4.536 4.640 0.005 0.000 0.201 133 D C 2.315 178.642 176.300 0.045 0.000 0.980 133 D CA 0.908 54.923 54.000 0.025 0.000 0.842 133 D CB -0.577 40.238 40.800 0.025 0.000 0.948 133 D HN 0.480 nan 8.370 nan 0.000 0.472 134 Q N 0.186 120.017 119.800 0.051 0.000 2.248 134 Q HA -0.107 4.236 4.340 0.005 0.000 0.208 134 Q C 2.436 178.557 176.000 0.202 0.000 0.984 134 Q CA 0.408 56.281 55.803 0.116 0.000 0.875 134 Q CB -0.334 28.479 28.738 0.124 0.000 0.910 134 Q HN 0.435 nan 8.270 nan 0.000 0.433 135 L N -0.147 121.111 121.223 0.060 0.000 2.079 135 L HA -0.207 4.136 4.340 0.005 0.000 0.210 135 L C 2.352 179.360 176.870 0.229 0.000 1.081 135 L CA 1.219 56.071 54.840 0.020 0.000 0.752 135 L CB -0.286 41.688 42.059 -0.142 0.000 0.896 135 L HN 0.154 nan 8.230 nan 0.000 0.433 136 R N -0.268 120.327 120.500 0.158 0.000 2.241 136 R HA -0.100 4.243 4.340 0.005 0.000 0.224 136 R C 1.978 178.383 176.300 0.176 0.000 1.101 136 R CA 0.700 56.890 56.100 0.151 0.000 0.995 136 R CB -0.174 30.183 30.300 0.094 0.000 0.870 136 R HN 0.369 nan 8.270 nan 0.000 0.463 137 R N -0.929 119.680 120.500 0.181 0.000 2.313 137 R HA -0.035 4.308 4.340 0.005 0.000 0.199 137 R C -0.075 176.194 176.300 -0.051 0.000 0.958 137 R CA 0.448 56.569 56.100 0.034 0.000 1.047 137 R CB 0.230 30.465 30.300 -0.108 0.000 0.955 137 R HN 0.207 nan 8.270 nan 0.000 0.481 138 W N 0.831 122.267 121.300 0.228 0.000 2.102 138 W HA 0.158 4.820 4.660 0.004 0.000 0.357 138 W C 0.585 177.258 176.519 0.257 0.000 0.717 138 W CA -0.301 57.219 57.345 0.291 0.000 2.518 138 W CB 0.632 30.362 29.460 0.450 0.000 2.010 138 W HN -0.055 nan 8.180 nan 0.000 0.672 139 T N -3.705 111.049 114.554 0.334 0.000 3.132 139 T HA 0.252 4.605 4.350 0.005 0.000 0.274 139 T C -0.260 174.479 174.700 0.064 0.000 1.011 139 T CA -0.037 62.172 62.100 0.181 0.000 0.899 139 T CB -0.445 68.448 68.868 0.041 0.000 1.089 139 T HN -0.037 nan 8.240 nan 0.000 0.543 140 Y N 1.458 121.871 120.300 0.189 0.000 2.377 140 Y HA 0.724 5.278 4.550 0.006 0.000 0.339 140 Y C 0.228 176.274 175.900 0.244 0.000 1.011 140 Y CA -0.927 57.276 58.100 0.172 0.000 1.093 140 Y CB 2.003 40.485 38.460 0.038 0.000 1.201 140 Y HN 0.383 nan 8.280 nan 0.000 0.455 141 A N 1.112 124.228 122.820 0.494 0.000 2.540 141 A HA 0.556 4.879 4.320 0.005 0.000 0.297 141 A C 0.320 178.186 177.584 0.471 0.000 1.056 141 A CA -0.322 51.958 52.037 0.406 0.000 0.700 141 A CB 0.810 19.986 19.000 0.292 0.000 1.280 141 A HN 1.426 nan 8.150 nan 0.000 0.398 142 G N 0.466 109.435 108.800 0.281 0.000 2.225 142 G HA2 0.204 4.167 3.960 0.005 0.000 0.267 142 G HA3 0.204 4.167 3.960 0.005 0.000 0.267 142 G C 1.752 176.761 174.900 0.182 0.000 1.024 142 G CA 1.481 46.722 45.100 0.234 0.000 0.784 142 G HN 2.980 nan 8.290 nan 0.000 0.507 143 G N -1.402 107.496 108.800 0.163 0.000 2.148 143 G HA2 -0.049 3.914 3.960 0.005 0.000 0.254 143 G HA3 -0.049 3.914 3.960 0.005 0.000 0.254 143 G C 0.220 175.176 174.900 0.093 0.000 0.981 143 G CA 1.440 46.603 45.100 0.105 0.000 0.670 143 G HN 2.003 nan 8.290 nan 0.000 0.528 144 K N -1.228 119.215 120.400 0.071 0.000 2.533 144 K HA 0.722 5.045 4.320 0.005 0.000 0.272 144 K C -0.550 175.823 176.600 -0.379 0.000 0.985 144 K CA -1.140 55.060 56.287 -0.145 0.000 0.876 144 K CB 1.405 33.648 32.500 -0.429 0.000 1.452 144 K HN 0.100 nan 8.250 nan 0.000 0.439 145 Q N 0.885 120.307 119.800 -0.630 0.000 2.259 145 Q HA 0.238 4.581 4.340 0.005 0.000 0.249 145 Q C -1.503 174.092 176.000 -0.675 0.000 0.914 145 Q CA -0.548 54.730 55.803 -0.874 0.000 0.904 145 Q CB 0.735 28.948 28.738 -0.874 0.000 1.213 145 Q HN 0.551 nan 8.270 nan 0.000 0.428 146 W N 2.577 123.748 121.300 -0.215 0.000 2.471 146 W HA 0.359 5.021 4.660 0.002 0.000 0.318 146 W C 0.950 177.425 176.519 -0.072 0.000 1.034 146 W CA -0.333 56.954 57.345 -0.097 0.000 1.224 146 W CB 1.257 30.688 29.460 -0.048 0.000 1.335 146 W HN 0.807 nan 8.180 nan 0.000 0.452 147 K N 1.546 122.034 120.400 0.147 0.000 2.152 147 K HA -0.097 4.226 4.320 0.005 0.000 0.206 147 K C 1.794 178.461 176.600 0.112 0.000 1.048 147 K CA 1.797 58.134 56.287 0.085 0.000 0.933 147 K CB -1.149 31.388 32.500 0.061 0.000 0.721 147 K HN 0.778 nan 8.250 nan 0.000 0.447 148 G N 0.680 109.575 108.800 0.158 0.000 2.408 148 G HA2 -0.108 3.854 3.960 0.005 0.000 0.217 148 G HA3 -0.108 3.854 3.960 0.005 0.000 0.217 148 G C 1.753 176.722 174.900 0.114 0.000 1.150 148 G CA 0.934 46.104 45.100 0.117 0.000 0.776 148 G HN 0.438 nan 8.290 nan 0.000 0.542 149 L N -0.298 121.016 121.223 0.153 0.000 2.109 149 L HA 0.025 4.368 4.340 0.005 0.000 0.207 149 L C 3.038 179.992 176.870 0.140 0.000 1.086 149 L CA 0.730 55.663 54.840 0.156 0.000 0.760 149 L CB -0.374 41.805 42.059 0.200 0.000 0.910 149 L HN 0.228 nan 8.230 nan 0.000 0.437 150 M N -0.293 119.372 119.600 0.109 0.000 2.117 150 M HA -0.169 4.314 4.480 0.005 0.000 0.262 150 M C 2.488 178.837 176.300 0.081 0.000 1.065 150 M CA 2.357 57.706 55.300 0.081 0.000 1.114 150 M CB -0.810 31.814 32.600 0.041 0.000 1.361 150 M HN 0.419 nan 8.290 nan 0.000 0.408 151 T N -1.072 113.528 114.554 0.076 0.000 2.746 151 T HA -0.183 4.170 4.350 0.005 0.000 0.267 151 T C 1.831 176.577 174.700 0.077 0.000 1.039 151 T CA 1.411 63.551 62.100 0.068 0.000 1.142 151 T CB -0.495 68.409 68.868 0.060 0.000 0.866 151 T HN 0.385 nan 8.240 nan 0.000 0.444 152 R N 0.801 121.356 120.500 0.092 0.000 2.080 152 R HA -0.079 4.263 4.340 0.005 0.000 0.236 152 R C 2.694 179.063 176.300 0.116 0.000 1.137 152 R CA 1.175 57.337 56.100 0.103 0.000 0.943 152 R CB -0.115 30.255 30.300 0.117 0.000 0.846 152 R HN 0.175 nan 8.270 nan 0.000 0.431 153 R N 0.844 121.426 120.500 0.137 0.000 2.105 153 R HA -0.090 4.253 4.340 0.005 0.000 0.239 153 R C 2.061 178.412 176.300 0.086 0.000 1.135 153 R CA 1.165 57.344 56.100 0.132 0.000 0.967 153 R CB -0.590 29.810 30.300 0.166 0.000 0.861 153 R HN 0.391 nan 8.270 nan 0.000 0.442 154 E N 0.398 120.645 120.200 0.078 0.000 2.072 154 E HA -0.083 4.270 4.350 0.005 0.000 0.191 154 E C 2.040 178.675 176.600 0.058 0.000 0.985 154 E CA 0.660 57.096 56.400 0.059 0.000 0.801 154 E CB -0.110 29.621 29.700 0.052 0.000 0.750 154 E HN 0.174 nan 8.360 nan 0.000 0.452 155 I N 1.286 121.895 120.570 0.065 0.000 2.179 155 I HA -0.212 3.961 4.170 0.005 0.000 0.242 155 I C 2.124 178.283 176.117 0.071 0.000 1.088 155 I CA 1.219 62.560 61.300 0.068 0.000 1.357 155 I CB -1.063 36.977 38.000 0.067 0.000 1.051 155 I HN 0.149 nan 8.210 nan 0.000 0.409 156 E N 0.257 120.498 120.200 0.069 0.000 2.110 156 E HA -0.228 4.125 4.350 0.005 0.000 0.193 156 E C 2.321 178.942 176.600 0.034 0.000 0.988 156 E CA 0.853 57.286 56.400 0.056 0.000 0.804 156 E CB -0.139 29.605 29.700 0.074 0.000 0.745 156 E HN 0.352 nan 8.360 nan 0.000 0.458 157 R N 1.313 121.831 120.500 0.031 0.000 2.081 157 R HA -0.173 4.169 4.340 0.005 0.000 0.235 157 R C 1.915 178.242 176.300 0.045 0.000 1.131 157 R CA 1.537 57.650 56.100 0.022 0.000 0.960 157 R CB 0.031 30.345 30.300 0.023 0.000 0.856 157 R HN 0.153 nan 8.270 nan 0.000 0.436 158 E N 0.188 120.424 120.200 0.060 0.000 2.085 158 E HA -0.203 4.150 4.350 0.005 0.000 0.194 158 E C 1.963 178.653 176.600 0.149 0.000 0.994 158 E CA 1.315 57.762 56.400 0.078 0.000 0.801 158 E CB -0.015 29.729 29.700 0.074 0.000 0.743 158 E HN 0.358 nan 8.360 nan 0.000 0.453 159 I N 0.838 121.506 120.570 0.163 0.000 2.286 159 I HA -0.242 3.930 4.170 0.005 0.000 0.245 159 I C 2.697 178.905 176.117 0.152 0.000 1.104 159 I CA 0.633 62.060 61.300 0.212 0.000 1.397 159 I CB -1.475 36.581 38.000 0.093 0.000 1.072 159 I HN 0.299 nan 8.210 nan 0.000 0.417 160 c N 1.165 119.810 118.600 0.076 0.000 2.398 160 c HA -0.160 4.413 4.570 0.005 0.000 0.279 160 c C 2.550 176.684 174.090 0.073 0.000 1.250 160 c CA 0.926 57.281 56.329 0.043 0.000 1.786 160 c CB -1.123 41.391 42.510 0.008 0.000 2.018 160 c HN 0.435 nan 8.230 nan 0.000 0.494 161 L N -0.562 120.719 121.223 0.098 0.000 2.640 161 L HA 0.120 4.463 4.340 0.005 0.000 0.230 161 L C 2.150 179.097 176.870 0.128 0.000 1.123 161 L CA -0.146 54.744 54.840 0.083 0.000 0.900 161 L CB -0.626 41.458 42.059 0.042 0.000 1.146 161 L HN 0.596 nan 8.230 nan 0.000 0.484 162 W N 1.891 123.181 121.300 -0.018 0.000 2.304 162 W HA -0.224 4.438 4.660 0.004 0.000 0.315 162 W C 1.828 178.339 176.519 -0.014 0.000 1.233 162 W CA 2.243 59.578 57.345 -0.016 0.000 1.261 162 W CB -0.421 29.026 29.460 -0.021 0.000 1.150 162 W HN 0.253 nan 8.180 nan 0.000 0.494 163 G N 0.322 109.311 108.800 0.315 0.000 2.440 163 G HA2 -0.303 3.660 3.960 0.005 0.000 0.218 163 G HA3 -0.303 3.660 3.960 0.005 0.000 0.218 163 G C 1.255 176.211 174.900 0.094 0.000 1.154 163 G CA 1.170 46.393 45.100 0.206 0.000 0.767 163 G HN 0.498 nan 8.290 nan 0.000 0.552 164 Q N -0.110 119.725 119.800 0.057 0.000 2.280 164 Q HA 0.535 4.878 4.340 0.005 0.000 0.201 164 Q C 0.905 176.899 176.000 -0.010 0.000 0.890 164 Q CA 0.534 56.350 55.803 0.022 0.000 0.947 164 Q CB 0.440 29.192 28.738 0.024 0.000 1.081 164 Q HN 0.575 nan 8.270 nan 0.000 0.502 165 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 165 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 165 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 165 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481