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 1rwt_1_J DATA FIRST_RESID 14 DATA SEQUENCE SPWYGPDRVK YLGPFSGESP SYLTGEFPGD YGWDTAGLSA DPETFAKNRE DATA SEQUENCE LEVIHCRWAM LGALGCVFPE LLARNGVKFG EAVWFKAGSQ IFSEGGLDYL DATA SEQUENCE GNPSLVHAQS ILAIWACQVI LMGAVEGYRI AGGPLGEVVD PLYPGGSFDP DATA SEQUENCE LGLADDPEAF AELKVKEIKN GRLAMFSMFG FFVQAIVTGK GPLENLADHL DATA SEQUENCE ADPVNNNAWN FATNFVPG 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.481 174.600 -0.198 0.000 1.055 14 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 14 S CB 0.000 63.247 63.200 0.078 0.000 0.593 15 P HA 0.281 nan 4.420 nan 0.000 0.255 15 P C -0.022 176.815 177.300 -0.771 0.000 1.248 15 P CA 0.309 62.984 63.100 -0.709 0.000 0.807 15 P CB -0.299 30.807 31.700 -0.989 0.000 1.150 16 W N -1.314 119.919 121.300 -0.113 0.000 3.127 16 W HA 0.281 4.941 4.660 -0.000 0.000 0.344 16 W C 0.238 176.436 176.519 -0.535 0.000 1.151 16 W CA -0.537 56.608 57.345 -0.333 0.000 1.765 16 W CB 0.084 29.348 29.460 -0.326 0.000 1.085 16 W HN -0.186 nan 8.180 nan 0.000 0.596 17 Y N 0.193 120.513 120.300 0.034 0.000 2.677 17 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 17 Y C 0.905 176.781 175.900 -0.041 0.000 1.154 17 Y CA -0.943 57.158 58.100 0.002 0.000 1.070 17 Y CB 1.085 39.544 38.460 -0.001 0.000 1.294 17 Y HN -0.059 nan 8.280 nan 0.000 0.475 18 G N 0.960 109.853 108.800 0.156 0.000 2.829 18 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.628 18 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.628 18 G C -2.076 172.836 174.900 0.021 0.000 1.412 18 G CA -0.488 44.647 45.100 0.058 0.000 0.864 18 G HN 0.524 nan 8.290 nan 0.000 0.544 19 P HA 0.018 nan 4.420 nan 0.000 0.225 19 P C 0.446 177.733 177.300 -0.022 0.000 1.148 19 P CA 1.660 64.757 63.100 -0.005 0.000 0.779 19 P CB 0.160 31.856 31.700 -0.006 0.000 0.780 20 D N -0.200 120.179 120.400 -0.036 0.000 2.463 20 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 20 D C 0.982 177.226 176.300 -0.093 0.000 1.174 20 D CA -0.167 53.797 54.000 -0.059 0.000 0.829 20 D CB 0.451 41.214 40.800 -0.062 0.000 0.993 20 D HN 0.411 nan 8.370 nan 0.000 0.497 21 R N 0.469 120.914 120.500 -0.092 0.000 2.774 21 R HA 0.255 4.595 4.340 -0.000 0.000 0.269 21 R C 0.641 176.846 176.300 -0.157 0.000 1.068 21 R CA -0.552 55.456 56.100 -0.154 0.000 1.180 21 R CB 0.311 30.531 30.300 -0.133 0.000 1.077 21 R HN -0.188 nan 8.270 nan 0.000 0.513 22 V N -1.136 118.640 119.914 -0.229 0.000 2.811 22 V HA 0.322 4.441 4.120 -0.000 0.000 0.302 22 V C -0.173 175.900 176.094 -0.035 0.000 1.063 22 V CA -0.663 61.555 62.300 -0.135 0.000 1.088 22 V CB 0.761 32.505 31.823 -0.131 0.000 0.982 22 V HN 0.664 nan 8.190 nan 0.000 0.485 23 K N 2.615 123.085 120.400 0.118 0.000 2.295 23 K HA 0.320 4.640 4.320 -0.000 0.000 0.239 23 K C 0.427 177.250 176.600 0.372 0.000 0.991 23 K CA -0.455 55.995 56.287 0.272 0.000 0.845 23 K CB 1.607 34.203 32.500 0.160 0.000 1.197 23 K HN 0.891 nan 8.250 nan 0.000 0.441 24 Y N -0.634 119.791 120.300 0.208 0.000 2.569 24 Y HA 0.051 4.600 4.550 -0.000 0.000 0.293 24 Y C 0.745 176.586 175.900 -0.099 0.000 1.144 24 Y CA 0.972 59.061 58.100 -0.019 0.000 1.321 24 Y CB -0.161 38.180 38.460 -0.198 0.000 0.982 24 Y HN 0.309 nan 8.280 nan 0.000 0.558 25 L N 0.552 121.465 121.223 -0.516 0.000 2.959 25 L HA 0.438 4.778 4.340 -0.000 0.000 0.259 25 L C 1.531 178.331 176.870 -0.117 0.000 1.185 25 L CA 0.017 54.599 54.840 -0.430 0.000 0.998 25 L CB 0.138 41.853 42.059 -0.573 0.000 1.337 25 L HN 0.560 nan 8.230 nan 0.000 0.555 26 G N 1.855 110.607 108.800 -0.080 0.000 2.629 26 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.313 26 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.313 26 G C -1.461 173.354 174.900 -0.143 0.000 1.217 26 G CA 0.504 45.562 45.100 -0.070 0.000 0.994 26 G HN 0.262 nan 8.290 nan 0.000 0.549 27 P HA 0.094 nan 4.420 nan 0.000 0.218 27 P C 1.436 178.470 177.300 -0.444 0.000 1.149 27 P CA 1.554 64.389 63.100 -0.441 0.000 0.817 27 P CB -0.184 31.096 31.700 -0.701 0.000 0.785 28 F N -1.344 118.546 119.950 -0.101 0.000 2.731 28 F HA 0.132 4.659 4.527 -0.000 0.000 0.304 28 F C 1.916 177.635 175.800 -0.134 0.000 1.133 28 F CA 0.126 58.061 58.000 -0.108 0.000 1.380 28 F CB -0.754 38.174 39.000 -0.121 0.000 1.079 28 F HN -0.184 nan 8.300 nan 0.000 0.550 29 S N 0.183 115.871 115.700 -0.020 0.000 2.442 29 S HA 0.046 4.516 4.470 -0.000 0.000 0.236 29 S C 1.918 176.529 174.600 0.019 0.000 1.007 29 S CA 0.646 58.818 58.200 -0.047 0.000 0.965 29 S CB -0.796 62.389 63.200 -0.027 0.000 0.773 29 S HN 0.682 nan 8.310 nan 0.000 0.504 30 G N 1.733 110.545 108.800 0.020 0.000 2.578 30 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.284 30 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.284 30 G C -0.246 174.671 174.900 0.029 0.000 1.283 30 G CA 0.149 45.265 45.100 0.028 0.000 0.944 30 G HN 0.482 nan 8.290 nan 0.000 0.558 31 E N 0.596 120.814 120.200 0.031 0.000 2.316 31 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 31 E C 0.948 177.567 176.600 0.033 0.000 1.029 31 E CA 0.261 56.676 56.400 0.024 0.000 0.871 31 E CB 0.382 30.093 29.700 0.017 0.000 1.022 31 E HN 0.778 nan 8.360 nan 0.000 0.418 32 S N 3.763 119.474 115.700 0.019 0.000 2.672 32 S HA 0.492 4.962 4.470 -0.000 0.000 0.276 32 S C -2.415 172.138 174.600 -0.078 0.000 1.207 32 S CA -1.440 56.763 58.200 0.005 0.000 1.002 32 S CB 1.091 64.300 63.200 0.015 0.000 0.998 32 S HN 0.351 nan 8.310 nan 0.000 0.542 33 P HA 0.106 nan 4.420 nan 0.000 0.265 33 P C 0.808 177.895 177.300 -0.355 0.000 1.187 33 P CA -0.112 62.748 63.100 -0.400 0.000 0.766 33 P CB 0.510 31.673 31.700 -0.895 0.000 0.820 34 S N 1.973 117.549 115.700 -0.205 0.000 2.423 34 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 34 S C 1.568 176.155 174.600 -0.023 0.000 1.014 34 S CA 0.977 59.140 58.200 -0.062 0.000 0.965 34 S CB -1.302 61.917 63.200 0.032 0.000 0.785 34 S HN 0.607 nan 8.310 nan 0.000 0.495 35 Y N 0.745 121.031 120.300 -0.023 0.000 2.529 35 Y HA 0.538 5.088 4.550 -0.000 0.000 0.290 35 Y C 0.562 176.439 175.900 -0.039 0.000 1.177 35 Y CA -0.645 57.436 58.100 -0.032 0.000 1.305 35 Y CB -0.425 37.978 38.460 -0.094 0.000 1.047 35 Y HN 0.116 nan 8.280 nan 0.000 0.522 36 L N 2.551 123.621 121.223 -0.254 0.000 2.321 36 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 36 L C 0.601 177.470 176.870 -0.003 0.000 1.050 36 L CA -0.209 54.565 54.840 -0.109 0.000 0.893 36 L CB 1.003 42.921 42.059 -0.236 0.000 1.272 36 L HN 0.300 nan 8.230 nan 0.000 0.435 37 T N -2.927 111.682 114.554 0.092 0.000 3.069 37 T HA 0.185 4.535 4.350 -0.000 0.000 0.252 37 T C 1.163 175.906 174.700 0.071 0.000 1.053 37 T CA 0.301 62.442 62.100 0.068 0.000 0.964 37 T CB 0.479 69.391 68.868 0.074 0.000 1.005 37 T HN 0.727 nan 8.240 nan 0.000 0.532 38 G N 1.571 110.432 108.800 0.102 0.000 2.204 38 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.244 38 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.244 38 G C 0.283 175.262 174.900 0.132 0.000 1.062 38 G CA 0.367 45.523 45.100 0.094 0.000 0.798 38 G HN 0.605 nan 8.290 nan 0.000 0.496 39 E N -1.323 118.922 120.200 0.075 0.000 2.201 39 E HA 0.281 4.631 4.350 -0.000 0.000 0.193 39 E C 0.348 176.814 176.600 -0.223 0.000 0.957 39 E CA -0.081 56.234 56.400 -0.142 0.000 0.858 39 E CB 0.226 29.668 29.700 -0.430 0.000 0.816 39 E HN 0.414 nan 8.360 nan 0.000 0.475 40 F N 1.261 121.341 119.950 0.215 0.000 2.440 40 F HA 0.406 4.933 4.527 -0.000 0.000 0.328 40 F C -2.089 173.758 175.800 0.078 0.000 1.070 40 F CA -2.940 55.158 58.000 0.162 0.000 1.011 40 F CB 0.618 39.658 39.000 0.066 0.000 1.226 40 F HN -0.142 nan 8.300 nan 0.000 0.491 41 P HA 0.213 nan 4.420 nan 0.000 0.268 41 P C 0.431 177.761 177.300 0.050 0.000 1.204 41 P CA 0.599 63.697 63.100 -0.005 0.000 0.768 41 P CB 0.537 32.276 31.700 0.065 0.000 0.842 42 G N 2.000 110.793 108.800 -0.010 0.000 2.143 42 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 42 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 42 G C 0.080 175.149 174.900 0.282 0.000 0.981 42 G CA -0.188 45.022 45.100 0.183 0.000 0.665 42 G HN 0.630 nan 8.290 nan 0.000 0.528 43 D N 0.068 120.553 120.400 0.142 0.000 2.470 43 D HA 0.326 4.966 4.640 -0.000 0.000 0.226 43 D C 0.593 176.974 176.300 0.135 0.000 1.196 43 D CA -0.439 53.672 54.000 0.186 0.000 0.979 43 D CB -0.212 40.688 40.800 0.166 0.000 1.059 43 D HN 0.341 nan 8.370 nan 0.000 0.515 44 Y N 0.918 121.312 120.300 0.156 0.000 2.493 44 Y HA 0.236 4.786 4.550 -0.000 0.000 0.275 44 Y C 1.914 177.944 175.900 0.217 0.000 1.183 44 Y CA 0.151 58.364 58.100 0.189 0.000 1.258 44 Y CB 0.382 38.980 38.460 0.229 0.000 1.108 44 Y HN 0.578 nan 8.280 nan 0.000 0.521 45 G N -0.143 108.816 108.800 0.265 0.000 2.198 45 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.257 45 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.257 45 G C -0.478 174.529 174.900 0.179 0.000 1.042 45 G CA 0.058 45.265 45.100 0.179 0.000 0.791 45 G HN 0.377 nan 8.290 nan 0.000 0.502 46 W N 1.081 122.267 121.300 -0.189 0.000 2.318 46 W HA 0.676 5.336 4.660 -0.000 0.000 0.315 46 W C -0.588 175.742 176.519 -0.314 0.000 1.033 46 W CA -1.656 55.359 57.345 -0.549 0.000 1.275 46 W CB 1.306 30.207 29.460 -0.931 0.000 1.250 46 W HN 0.096 nan 8.180 nan 0.000 0.421 47 D N 3.328 123.635 120.400 -0.155 0.000 3.671 47 D HA -0.036 4.604 4.640 -0.000 0.000 0.291 47 D C 1.280 177.539 176.300 -0.069 0.000 1.373 47 D CA 0.558 54.416 54.000 -0.236 0.000 0.753 47 D CB -0.238 40.502 40.800 -0.100 0.000 1.338 47 D HN 0.269 nan 8.370 nan 0.000 0.690 48 T N -2.437 112.121 114.554 0.007 0.000 2.946 48 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 48 T C 1.549 176.278 174.700 0.047 0.000 1.104 48 T CA 1.010 63.178 62.100 0.114 0.000 1.114 48 T CB 0.100 69.123 68.868 0.259 0.000 0.867 48 T HN 0.204 nan 8.240 nan 0.000 0.513 49 A N 0.559 123.361 122.820 -0.029 0.000 2.348 49 A HA 0.649 4.969 4.320 -0.000 0.000 0.224 49 A C 1.915 179.483 177.584 -0.027 0.000 1.227 49 A CA 0.317 52.335 52.037 -0.031 0.000 0.885 49 A CB -0.803 18.152 19.000 -0.074 0.000 0.933 49 A HN 1.128 nan 8.150 nan 0.000 0.506 50 G N 0.052 108.856 108.800 0.007 0.000 2.258 50 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.274 50 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.274 50 G C 0.751 175.606 174.900 -0.074 0.000 1.021 50 G CA 0.669 45.786 45.100 0.029 0.000 0.798 50 G HN 0.500 nan 8.290 nan 0.000 0.507 51 L N -0.579 120.590 121.223 -0.091 0.000 2.362 51 L HA 0.040 4.380 4.340 -0.000 0.000 0.219 51 L C 1.956 178.747 176.870 -0.132 0.000 1.134 51 L CA 1.510 56.284 54.840 -0.111 0.000 0.807 51 L CB -0.012 41.975 42.059 -0.119 0.000 0.927 51 L HN 0.321 nan 8.230 nan 0.000 0.447 52 S N -0.668 114.928 115.700 -0.174 0.000 2.664 52 S HA 0.312 4.782 4.470 -0.000 0.000 0.245 52 S C 1.642 175.844 174.600 -0.664 0.000 1.019 52 S CA 0.221 58.273 58.200 -0.246 0.000 0.996 52 S CB 0.891 63.969 63.200 -0.202 0.000 0.878 52 S HN 0.322 nan 8.310 nan 0.000 0.493 53 A N 1.630 123.958 122.820 -0.820 0.000 1.940 53 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 53 A C 1.009 178.181 177.584 -0.686 0.000 1.176 53 A CA 1.179 52.455 52.037 -1.268 0.000 0.631 53 A CB -0.318 18.303 19.000 -0.632 0.000 0.814 53 A HN 0.486 nan 8.150 nan 0.000 0.446 54 D N -0.654 119.538 120.400 -0.346 0.000 2.317 54 D HA 0.243 4.883 4.640 -0.000 0.000 0.252 54 D C -1.206 175.059 176.300 -0.059 0.000 1.174 54 D CA -2.157 51.747 54.000 -0.161 0.000 0.866 54 D CB 1.059 41.800 40.800 -0.098 0.000 1.127 54 D HN 0.045 nan 8.370 nan 0.000 0.467 55 P HA -0.220 nan 4.420 nan 0.000 0.218 55 P C 0.961 178.325 177.300 0.107 0.000 1.146 55 P CA 1.043 64.229 63.100 0.144 0.000 0.813 55 P CB 0.491 32.272 31.700 0.136 0.000 0.778 56 E N -0.167 120.058 120.200 0.042 0.000 2.028 56 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 56 E C 2.057 178.660 176.600 0.006 0.000 0.988 56 E CA 1.877 58.286 56.400 0.014 0.000 0.799 56 E CB -0.869 28.831 29.700 -0.000 0.000 0.755 56 E HN 0.122 nan 8.360 nan 0.000 0.447 57 T N 0.679 115.238 114.554 0.008 0.000 2.867 57 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 57 T C 1.353 176.089 174.700 0.059 0.000 1.057 57 T CA 0.875 62.977 62.100 0.003 0.000 1.136 57 T CB -0.376 68.477 68.868 -0.025 0.000 0.874 57 T HN 0.174 nan 8.240 nan 0.000 0.466 58 F N 2.573 122.458 119.950 -0.109 0.000 2.171 58 F HA 0.059 4.586 4.527 -0.000 0.000 0.300 58 F C 2.376 178.080 175.800 -0.160 0.000 1.090 58 F CA 0.428 58.360 58.000 -0.113 0.000 1.293 58 F CB -0.997 37.960 39.000 -0.071 0.000 1.013 58 F HN 0.164 nan 8.300 nan 0.000 0.486 59 A N 0.419 123.115 122.820 -0.206 0.000 1.898 59 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 59 A C 2.242 179.683 177.584 -0.239 0.000 1.181 59 A CA 1.373 53.199 52.037 -0.353 0.000 0.620 59 A CB -0.495 18.379 19.000 -0.210 0.000 0.819 59 A HN 0.223 nan 8.150 nan 0.000 0.442 60 K N 0.451 120.775 120.400 -0.126 0.000 2.097 60 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 60 K C 1.474 178.021 176.600 -0.089 0.000 1.050 60 K CA 1.082 57.315 56.287 -0.091 0.000 0.938 60 K CB -0.555 31.912 32.500 -0.054 0.000 0.718 60 K HN 0.449 nan 8.250 nan 0.000 0.442 61 N N 0.936 119.592 118.700 -0.073 0.000 2.270 61 N HA -0.060 4.679 4.740 -0.000 0.000 0.181 61 N C 1.767 177.220 175.510 -0.096 0.000 1.016 61 N CA 0.686 53.701 53.050 -0.058 0.000 0.870 61 N CB -0.045 38.446 38.487 0.007 0.000 0.979 61 N HN 0.216 nan 8.380 nan 0.000 0.431 62 R N 1.064 121.450 120.500 -0.189 0.000 2.096 62 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 62 R C 1.834 178.032 176.300 -0.170 0.000 1.127 62 R CA 0.941 56.898 56.100 -0.239 0.000 0.968 62 R CB -0.104 29.889 30.300 -0.513 0.000 0.861 62 R HN 0.419 nan 8.270 nan 0.000 0.440 63 E N 0.737 120.837 120.200 -0.167 0.000 2.047 63 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 63 E C 2.139 178.709 176.600 -0.049 0.000 0.987 63 E CA 0.947 57.274 56.400 -0.123 0.000 0.799 63 E CB -0.092 29.541 29.700 -0.112 0.000 0.752 63 E HN 0.243 nan 8.360 nan 0.000 0.449 64 L N 0.955 122.160 121.223 -0.030 0.000 2.042 64 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 64 L C 2.650 179.559 176.870 0.065 0.000 1.076 64 L CA 1.365 56.229 54.840 0.041 0.000 0.749 64 L CB -0.347 41.691 42.059 -0.034 0.000 0.893 64 L HN 0.203 nan 8.230 nan 0.000 0.432 65 E N -0.124 120.059 120.200 -0.028 0.000 2.031 65 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 65 E C 2.227 178.853 176.600 0.043 0.000 0.994 65 E CA 1.552 57.941 56.400 -0.019 0.000 0.800 65 E CB 0.102 29.778 29.700 -0.040 0.000 0.752 65 E HN 0.240 nan 8.360 nan 0.000 0.447 66 V N 1.571 121.488 119.914 0.005 0.000 2.407 66 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 66 V C 2.334 178.439 176.094 0.018 0.000 1.055 66 V CA 1.043 63.340 62.300 -0.005 0.000 1.049 66 V CB -0.333 31.438 31.823 -0.086 0.000 0.662 66 V HN 0.378 nan 8.190 nan 0.000 0.455 67 I N -0.340 120.264 120.570 0.057 0.000 2.252 67 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 67 I C 2.403 178.659 176.117 0.231 0.000 1.102 67 I CA 1.772 63.138 61.300 0.110 0.000 1.385 67 I CB -1.327 36.756 38.000 0.139 0.000 1.064 67 I HN 0.361 nan 8.210 nan 0.000 0.414 68 H N -0.308 118.841 119.070 0.130 0.000 2.353 68 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 68 H C 2.530 177.930 175.328 0.120 0.000 1.090 68 H CA 1.927 58.062 56.048 0.146 0.000 1.327 68 H CB -0.351 29.447 29.762 0.060 0.000 1.383 68 H HN 0.262 nan 8.280 nan 0.000 0.508 69 C N 0.205 119.612 119.300 0.178 0.000 2.393 69 C HA -0.183 4.277 4.460 -0.000 0.000 0.276 69 C C 2.715 177.733 174.990 0.047 0.000 1.215 69 C CA 1.283 60.353 59.018 0.087 0.000 1.743 69 C CB -0.692 27.078 27.740 0.050 0.000 2.044 69 C HN 0.580 nan 8.230 nan 0.000 0.464 70 R N -1.320 119.182 120.500 0.004 0.000 2.096 70 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 70 R C 2.074 178.301 176.300 -0.123 0.000 1.127 70 R CA 1.842 57.882 56.100 -0.101 0.000 0.968 70 R CB -0.332 29.846 30.300 -0.202 0.000 0.861 70 R HN 0.667 nan 8.270 nan 0.000 0.440 71 W N 0.365 121.636 121.300 -0.048 0.000 2.388 71 W HA -0.053 4.607 4.660 -0.000 0.000 0.294 71 W C 2.421 178.908 176.519 -0.053 0.000 1.212 71 W CA 0.916 58.226 57.345 -0.059 0.000 1.271 71 W CB -0.095 29.302 29.460 -0.105 0.000 1.126 71 W HN 0.159 nan 8.180 nan 0.000 0.535 72 A N -0.523 122.400 122.820 0.172 0.000 2.014 72 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 72 A C 1.860 179.438 177.584 -0.009 0.000 1.163 72 A CA 1.321 53.391 52.037 0.054 0.000 0.652 72 A CB -0.565 18.454 19.000 0.032 0.000 0.808 72 A HN 0.265 nan 8.150 nan 0.000 0.449 73 M N -0.811 118.787 119.600 -0.003 0.000 2.193 73 M HA 0.022 4.502 4.480 -0.000 0.000 0.265 73 M C 2.002 178.288 176.300 -0.023 0.000 1.071 73 M CA 1.112 56.396 55.300 -0.028 0.000 1.140 73 M CB -0.356 32.225 32.600 -0.032 0.000 1.369 73 M HN 0.352 nan 8.290 nan 0.000 0.423 74 L N -0.525 120.686 121.223 -0.019 0.000 2.083 74 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 74 L C 2.635 179.529 176.870 0.040 0.000 1.083 74 L CA 1.306 56.141 54.840 -0.009 0.000 0.752 74 L CB -1.210 40.826 42.059 -0.038 0.000 0.899 74 L HN 0.406 nan 8.230 nan 0.000 0.433 75 G N -0.460 108.379 108.800 0.065 0.000 2.402 75 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 75 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 75 G C 1.788 176.684 174.900 -0.007 0.000 1.162 75 G CA 0.771 45.903 45.100 0.053 0.000 0.777 75 G HN 0.451 nan 8.290 nan 0.000 0.539 76 A N 0.517 123.299 122.820 -0.063 0.000 1.877 76 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 76 A C 2.361 179.993 177.584 0.080 0.000 1.186 76 A CA 1.735 53.724 52.037 -0.080 0.000 0.620 76 A CB -0.531 18.365 19.000 -0.174 0.000 0.822 76 A HN 0.456 nan 8.150 nan 0.000 0.443 77 L N 0.122 121.377 121.223 0.052 0.000 2.083 77 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 77 L C 2.348 179.290 176.870 0.120 0.000 1.083 77 L CA 2.310 57.198 54.840 0.081 0.000 0.752 77 L CB -1.042 41.025 42.059 0.013 0.000 0.899 77 L HN 0.296 nan 8.230 nan 0.000 0.433 78 G N -1.522 107.335 108.800 0.096 0.000 2.408 78 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 78 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 78 G C 1.542 176.532 174.900 0.151 0.000 1.150 78 G CA 0.904 46.078 45.100 0.123 0.000 0.776 78 G HN 0.524 nan 8.290 nan 0.000 0.542 79 C N -0.300 119.085 119.300 0.142 0.000 2.450 79 C HA 0.113 4.573 4.460 -0.000 0.000 0.279 79 C C 2.985 178.057 174.990 0.137 0.000 1.335 79 C CA 0.436 59.545 59.018 0.151 0.000 1.749 79 C CB -0.595 27.110 27.740 -0.058 0.000 1.963 79 C HN 0.276 nan 8.230 nan 0.000 0.501 80 V N -0.475 119.536 119.914 0.161 0.000 2.500 80 V HA -0.075 4.045 4.120 -0.000 0.000 0.243 80 V C 2.016 178.180 176.094 0.118 0.000 1.039 80 V CA 1.434 63.808 62.300 0.124 0.000 1.053 80 V CB -0.745 31.193 31.823 0.191 0.000 0.695 80 V HN 0.417 nan 8.190 nan 0.000 0.463 81 F N 1.762 121.718 119.950 0.010 0.000 2.043 81 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 81 F C -0.033 175.721 175.800 -0.076 0.000 1.118 81 F CA 2.521 60.518 58.000 -0.006 0.000 1.202 81 F CB -1.649 37.362 39.000 0.018 0.000 0.965 81 F HN 0.227 nan 8.300 nan 0.000 0.482 82 P HA -0.222 nan 4.420 nan 0.000 0.215 82 P C 1.464 178.447 177.300 -0.529 0.000 1.153 82 P CA 2.205 64.954 63.100 -0.585 0.000 0.853 82 P CB -0.189 31.058 31.700 -0.755 0.000 0.788 83 E N -0.639 119.379 120.200 -0.303 0.000 2.153 83 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 83 E C 1.813 178.334 176.600 -0.132 0.000 0.988 83 E CA 0.712 56.996 56.400 -0.194 0.000 0.811 83 E CB -0.507 29.121 29.700 -0.120 0.000 0.746 83 E HN 0.023 nan 8.360 nan 0.000 0.466 84 L N 0.686 121.820 121.223 -0.148 0.000 2.056 84 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 84 L C 2.085 178.866 176.870 -0.147 0.000 1.078 84 L CA 1.455 56.217 54.840 -0.131 0.000 0.749 84 L CB -0.279 41.696 42.059 -0.140 0.000 0.901 84 L HN 0.221 nan 8.230 nan 0.000 0.433 85 L N -0.750 120.345 121.223 -0.214 0.000 2.093 85 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 85 L C 2.642 179.559 176.870 0.078 0.000 1.085 85 L CA 1.027 55.814 54.840 -0.089 0.000 0.755 85 L CB -0.944 41.099 42.059 -0.027 0.000 0.904 85 L HN 0.359 nan 8.230 nan 0.000 0.435 86 A N 0.172 123.087 122.820 0.159 0.000 1.972 86 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 86 A C 2.224 179.842 177.584 0.056 0.000 1.169 86 A CA 1.273 53.419 52.037 0.183 0.000 0.635 86 A CB -0.441 18.651 19.000 0.155 0.000 0.810 86 A HN 0.344 nan 8.150 nan 0.000 0.446 87 R N -0.680 119.826 120.500 0.010 0.000 2.319 87 R HA 0.056 4.396 4.340 -0.000 0.000 0.204 87 R C -0.277 176.022 176.300 -0.002 0.000 0.954 87 R CA 0.528 56.627 56.100 -0.001 0.000 1.066 87 R CB -0.093 30.201 30.300 -0.011 0.000 0.991 87 R HN 0.465 nan 8.270 nan 0.000 0.486 88 N N -1.123 117.576 118.700 -0.003 0.000 2.451 88 N HA 0.162 4.902 4.740 -0.000 0.000 0.271 88 N C 0.232 175.736 175.510 -0.010 0.000 1.410 88 N CA 0.449 53.494 53.050 -0.009 0.000 0.884 88 N CB 1.902 40.377 38.487 -0.021 0.000 1.332 88 N HN 0.184 nan 8.380 nan 0.000 0.498 89 G N -0.924 107.873 108.800 -0.006 0.000 2.284 89 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.230 89 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.230 89 G C 0.036 174.909 174.900 -0.044 0.000 1.021 89 G CA 0.043 45.132 45.100 -0.019 0.000 0.619 89 G HN 0.185 nan 8.290 nan 0.000 0.510 90 V N 2.865 122.748 119.914 -0.053 0.000 2.585 90 V HA 0.367 4.487 4.120 -0.000 0.000 0.296 90 V C 0.354 176.317 176.094 -0.218 0.000 1.035 90 V CA 0.029 62.225 62.300 -0.174 0.000 1.084 90 V CB 1.316 33.014 31.823 -0.208 0.000 0.953 90 V HN 0.265 nan 8.190 nan 0.000 0.483 91 K N 5.162 125.370 120.400 -0.320 0.000 2.234 91 K HA 0.546 4.865 4.320 -0.000 0.000 0.277 91 K C -0.856 175.508 176.600 -0.393 0.000 1.038 91 K CA -0.053 56.100 56.287 -0.223 0.000 0.888 91 K CB 1.103 33.528 32.500 -0.125 0.000 1.091 91 K HN 0.431 nan 8.250 nan 0.000 0.467 92 F N -0.982 118.937 119.950 -0.051 0.000 2.523 92 F HA 0.318 4.845 4.527 -0.000 0.000 0.329 92 F C 1.755 177.529 175.800 -0.042 0.000 1.061 92 F CA -0.626 57.341 58.000 -0.054 0.000 0.967 92 F CB 1.461 40.417 39.000 -0.073 0.000 1.218 92 F HN 0.622 nan 8.300 nan 0.000 0.480 93 G N -0.035 108.861 108.800 0.160 0.000 2.422 93 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 93 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 93 G C -0.181 174.758 174.900 0.064 0.000 1.146 93 G CA 0.932 46.081 45.100 0.081 0.000 0.769 93 G HN 0.479 nan 8.290 nan 0.000 0.547 94 E N -1.909 118.335 120.200 0.073 0.000 2.428 94 E HA 0.585 4.935 4.350 -0.000 0.000 0.307 94 E C 0.403 176.955 176.600 -0.080 0.000 0.902 94 E CA 0.043 56.431 56.400 -0.018 0.000 0.799 94 E CB 1.038 30.705 29.700 -0.055 0.000 1.351 94 E HN 0.018 nan 8.360 nan 0.000 0.392 95 A N 3.209 125.950 122.820 -0.132 0.000 2.081 95 A HA 0.197 4.517 4.320 -0.000 0.000 0.214 95 A C 0.462 177.865 177.584 -0.301 0.000 1.158 95 A CA 0.186 52.023 52.037 -0.333 0.000 0.724 95 A CB 0.455 19.270 19.000 -0.309 0.000 0.826 95 A HN 0.333 nan 8.150 nan 0.000 0.463 96 V N 2.290 122.022 119.914 -0.303 0.000 2.508 96 V HA -0.062 4.058 4.120 -0.000 0.000 0.281 96 V C 1.529 177.370 176.094 -0.423 0.000 1.041 96 V CA -0.301 61.755 62.300 -0.407 0.000 1.016 96 V CB 0.380 31.807 31.823 -0.659 0.000 0.984 96 V HN 0.788 nan 8.190 nan 0.000 0.478 97 W N 6.475 127.620 121.300 -0.258 0.000 2.290 97 W HA -0.288 4.372 4.660 -0.000 0.000 0.318 97 W C 1.514 178.025 176.519 -0.015 0.000 1.248 97 W CA 2.029 59.321 57.345 -0.089 0.000 1.263 97 W CB -0.967 28.517 29.460 0.040 0.000 1.147 97 W HN 0.714 nan 8.180 nan 0.000 0.494 98 F N 0.759 119.979 119.950 -1.216 0.000 2.804 98 F HA 0.367 4.893 4.527 -0.000 0.000 0.303 98 F C 1.645 177.177 175.800 -0.446 0.000 1.154 98 F CA 0.326 57.680 58.000 -1.078 0.000 1.401 98 F CB -0.672 37.350 39.000 -1.630 0.000 1.106 98 F HN -0.208 nan 8.300 nan 0.000 0.568 99 K N -0.026 120.060 120.400 -0.525 0.000 2.440 99 K HA 0.392 4.712 4.320 -0.000 0.000 0.207 99 K C 1.965 178.475 176.600 -0.150 0.000 1.112 99 K CA 0.536 56.644 56.287 -0.299 0.000 1.036 99 K CB 0.573 32.827 32.500 -0.409 0.000 0.935 99 K HN 0.246 nan 8.250 nan 0.000 0.564 100 A N 1.393 124.138 122.820 -0.124 0.000 1.933 100 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 100 A C 2.211 179.790 177.584 -0.008 0.000 1.175 100 A CA 1.993 54.001 52.037 -0.048 0.000 0.628 100 A CB -1.022 17.971 19.000 -0.011 0.000 0.814 100 A HN 0.352 nan 8.150 nan 0.000 0.444 101 G N 0.330 109.141 108.800 0.018 0.000 2.469 101 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 101 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 101 G C 1.894 176.768 174.900 -0.042 0.000 1.150 101 G CA 1.839 46.946 45.100 0.013 0.000 0.763 101 G HN 0.931 nan 8.290 nan 0.000 0.561 102 S N 0.265 115.987 115.700 0.037 0.000 2.500 102 S HA -0.116 4.354 4.470 -0.000 0.000 0.239 102 S C 2.043 176.664 174.600 0.034 0.000 0.989 102 S CA 1.364 59.649 58.200 0.141 0.000 0.951 102 S CB -0.336 62.993 63.200 0.215 0.000 0.759 102 S HN 0.606 nan 8.310 nan 0.000 0.523 103 Q N 0.206 119.990 119.800 -0.026 0.000 2.248 103 Q HA -0.057 4.282 4.340 -0.000 0.000 0.208 103 Q C 1.911 177.856 176.000 -0.091 0.000 0.984 103 Q CA 1.262 57.050 55.803 -0.025 0.000 0.875 103 Q CB -0.532 28.202 28.738 -0.008 0.000 0.910 103 Q HN 0.590 nan 8.270 nan 0.000 0.433 104 I N -0.230 120.192 120.570 -0.248 0.000 2.614 104 I HA -0.190 3.980 4.170 -0.000 0.000 0.258 104 I C 0.857 176.764 176.117 -0.349 0.000 1.189 104 I CA 1.122 62.211 61.300 -0.352 0.000 1.462 104 I CB 0.033 37.722 38.000 -0.519 0.000 1.092 104 I HN 0.042 nan 8.210 nan 0.000 0.442 105 F N -0.289 119.659 119.950 -0.004 0.000 2.765 105 F HA 0.258 4.785 4.527 -0.000 0.000 0.302 105 F C 1.609 177.403 175.800 -0.010 0.000 1.111 105 F CA -0.247 57.748 58.000 -0.009 0.000 1.359 105 F CB -1.137 37.857 39.000 -0.010 0.000 1.097 105 F HN -0.199 nan 8.300 nan 0.000 0.577 106 S N 0.366 116.129 115.700 0.106 0.000 2.589 106 S HA -0.039 4.431 4.470 -0.000 0.000 0.265 106 S C 1.609 176.237 174.600 0.046 0.000 1.342 106 S CA -0.401 57.840 58.200 0.067 0.000 1.005 106 S CB 1.006 64.227 63.200 0.035 0.000 0.909 106 S HN 0.367 nan 8.310 nan 0.000 0.555 107 E N 1.509 121.734 120.200 0.040 0.000 2.058 107 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 107 E C 1.759 178.372 176.600 0.022 0.000 0.997 107 E CA 1.250 57.670 56.400 0.033 0.000 0.801 107 E CB -0.359 29.360 29.700 0.033 0.000 0.746 107 E HN 0.812 nan 8.360 nan 0.000 0.450 108 G N -0.641 108.172 108.800 0.020 0.000 3.141 108 G HA2 0.367 4.327 3.960 -0.000 0.000 0.218 108 G HA3 0.367 4.327 3.960 -0.000 0.000 0.218 108 G C 0.555 175.400 174.900 -0.091 0.000 1.170 108 G CA 0.305 45.415 45.100 0.017 0.000 0.769 108 G HN 0.609 nan 8.290 nan 0.000 0.546 109 G N -0.420 108.327 108.800 -0.088 0.000 2.681 109 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 109 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 109 G C -0.402 174.444 174.900 -0.090 0.000 1.353 109 G CA -0.234 44.780 45.100 -0.143 0.000 0.872 109 G HN 0.807 nan 8.290 nan 0.000 0.557 110 L N 1.003 122.176 121.223 -0.084 0.000 2.262 110 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 110 L C -0.831 176.075 176.870 0.061 0.000 1.035 110 L CA -0.799 54.041 54.840 -0.001 0.000 0.820 110 L CB 0.667 42.730 42.059 0.006 0.000 1.204 110 L HN 0.520 nan 8.230 nan 0.000 0.424 111 D N 4.472 124.935 120.400 0.104 0.000 2.349 111 D HA 0.108 4.748 4.640 -0.000 0.000 0.232 111 D C -0.666 175.744 176.300 0.184 0.000 1.071 111 D CA -0.092 54.006 54.000 0.164 0.000 0.832 111 D CB 1.286 42.177 40.800 0.153 0.000 1.086 111 D HN 0.343 nan 8.370 nan 0.000 0.504 112 Y N 2.874 123.234 120.300 0.099 0.000 2.721 112 Y HA -0.034 4.516 4.550 -0.000 0.000 0.329 112 Y C 1.465 177.417 175.900 0.087 0.000 1.211 112 Y CA 0.511 58.683 58.100 0.121 0.000 1.512 112 Y CB 0.165 38.688 38.460 0.106 0.000 1.249 112 Y HN 0.463 nan 8.280 nan 0.000 0.549 113 L N 5.166 126.280 121.223 -0.182 0.000 4.232 113 L HA -0.344 3.996 4.340 -0.000 0.000 0.415 113 L C 1.214 177.863 176.870 -0.367 0.000 1.168 113 L CA 0.792 55.453 54.840 -0.297 0.000 0.966 113 L CB -1.814 40.188 42.059 -0.095 0.000 2.052 113 L HN 1.136 nan 8.230 nan 0.000 0.887 114 G N -0.487 108.185 108.800 -0.212 0.000 2.166 114 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 114 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 114 G C 0.163 175.025 174.900 -0.062 0.000 0.986 114 G CA 0.600 45.609 45.100 -0.151 0.000 0.683 114 G HN 0.511 nan 8.290 nan 0.000 0.527 115 N N 0.453 119.149 118.700 -0.006 0.000 2.437 115 N HA 0.433 5.173 4.740 -0.000 0.000 0.259 115 N C -1.169 174.384 175.510 0.071 0.000 0.983 115 N CA -2.056 51.009 53.050 0.025 0.000 0.937 115 N CB 1.841 40.349 38.487 0.036 0.000 1.122 115 N HN -0.064 nan 8.380 nan 0.000 0.499 116 P HA -0.032 nan 4.420 nan 0.000 0.221 116 P C 0.557 177.834 177.300 -0.038 0.000 1.145 116 P CA 1.069 64.195 63.100 0.043 0.000 0.795 116 P CB 0.393 32.079 31.700 -0.023 0.000 0.775 117 S N -1.275 114.417 115.700 -0.013 0.000 2.593 117 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 117 S C 0.634 175.250 174.600 0.027 0.000 0.966 117 S CA 0.315 58.503 58.200 -0.020 0.000 0.914 117 S CB -0.372 62.819 63.200 -0.014 0.000 0.776 117 S HN 0.107 nan 8.310 nan 0.000 0.523 118 L N 1.300 122.571 121.223 0.080 0.000 2.319 118 L HA 0.380 4.720 4.340 -0.000 0.000 0.281 118 L C 0.854 177.813 176.870 0.149 0.000 1.005 118 L CA -0.594 54.310 54.840 0.107 0.000 0.828 118 L CB 1.485 43.642 42.059 0.164 0.000 1.227 118 L HN -0.097 nan 8.230 nan 0.000 0.415 119 V N 1.441 121.414 119.914 0.099 0.000 0.532 119 V HA -0.470 3.650 4.120 -0.000 0.000 0.092 119 V C 1.069 177.267 176.094 0.173 0.000 2.164 119 V CA 2.267 64.630 62.300 0.105 0.000 3.538 119 V CB -1.553 30.336 31.823 0.109 0.000 0.829 119 V HN 1.142 nan 8.190 nan 0.000 0.866 120 H N 0.106 119.213 119.070 0.063 0.000 2.655 120 H HA -0.055 4.501 4.556 -0.000 0.000 0.313 120 H C 0.401 175.751 175.328 0.038 0.000 1.141 120 H CA 1.196 57.273 56.048 0.047 0.000 1.138 120 H CB -1.138 28.645 29.762 0.035 0.000 1.446 120 H HN 1.694 nan 8.280 nan 0.000 0.415 121 A N 0.641 123.446 122.820 -0.025 0.000 2.498 121 A HA 0.244 4.564 4.320 -0.000 0.000 0.239 121 A C 1.127 178.628 177.584 -0.138 0.000 1.068 121 A CA 0.549 52.554 52.037 -0.052 0.000 0.766 121 A CB 0.397 19.391 19.000 -0.010 0.000 1.003 121 A HN 0.636 nan 8.150 nan 0.000 0.497 122 Q N 0.498 120.237 119.800 -0.103 0.000 2.210 122 Q HA 0.139 4.479 4.340 -0.000 0.000 0.252 122 Q C 0.201 176.169 176.000 -0.053 0.000 0.811 122 Q CA 0.510 56.251 55.803 -0.103 0.000 0.953 122 Q CB 0.599 29.281 28.738 -0.093 0.000 1.136 122 Q HN 0.686 nan 8.270 nan 0.000 0.491 123 S N 1.059 116.743 115.700 -0.028 0.000 2.594 123 S HA 0.290 4.760 4.470 -0.000 0.000 0.322 123 S C 0.688 175.292 174.600 0.006 0.000 1.085 123 S CA -0.432 57.769 58.200 0.001 0.000 1.116 123 S CB 0.580 63.797 63.200 0.029 0.000 0.979 123 S HN 0.153 nan 8.310 nan 0.000 0.465 124 I N 6.160 126.719 120.570 -0.019 0.000 2.361 124 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 124 I C 1.614 177.790 176.117 0.099 0.000 1.133 124 I CA 1.453 62.745 61.300 -0.013 0.000 1.413 124 I CB -0.250 37.697 38.000 -0.087 0.000 1.073 124 I HN 0.800 nan 8.210 nan 0.000 0.424 125 L N 0.007 121.295 121.223 0.109 0.000 2.027 125 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 125 L C 2.694 179.730 176.870 0.277 0.000 1.074 125 L CA 1.337 56.301 54.840 0.207 0.000 0.745 125 L CB -0.998 41.146 42.059 0.141 0.000 0.898 125 L HN 0.298 nan 8.230 nan 0.000 0.433 126 A N 0.495 123.407 122.820 0.152 0.000 1.865 126 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 126 A C 2.213 179.853 177.584 0.094 0.000 1.191 126 A CA 1.724 53.824 52.037 0.106 0.000 0.623 126 A CB -0.771 18.266 19.000 0.062 0.000 0.826 126 A HN 0.339 nan 8.150 nan 0.000 0.444 127 I N -2.306 118.322 120.570 0.097 0.000 2.118 127 I HA -0.320 3.849 4.170 -0.000 0.000 0.241 127 I C 2.470 178.653 176.117 0.109 0.000 1.070 127 I CA 2.089 63.439 61.300 0.083 0.000 1.327 127 I CB -0.447 37.599 38.000 0.076 0.000 1.034 127 I HN 0.768 nan 8.210 nan 0.000 0.405 128 W N 1.882 123.180 121.300 -0.003 0.000 2.335 128 W HA -0.262 4.398 4.660 -0.000 0.000 0.311 128 W C 2.552 179.071 176.519 0.001 0.000 1.213 128 W CA 1.991 59.336 57.345 -0.000 0.000 1.274 128 W CB -0.357 29.104 29.460 0.002 0.000 1.148 128 W HN 0.117 nan 8.180 nan 0.000 0.498 129 A N -0.197 122.492 122.820 -0.219 0.000 1.902 129 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 129 A C 2.021 179.388 177.584 -0.362 0.000 1.181 129 A CA 1.987 53.722 52.037 -0.503 0.000 0.623 129 A CB -1.517 17.405 19.000 -0.130 0.000 0.818 129 A HN 0.445 nan 8.150 nan 0.000 0.443 130 C N -1.255 117.936 119.300 -0.180 0.000 2.429 130 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 130 C C 2.842 177.742 174.990 -0.150 0.000 1.262 130 C CA 1.241 60.183 59.018 -0.128 0.000 1.733 130 C CB -1.245 26.462 27.740 -0.054 0.000 2.010 130 C HN 0.764 nan 8.230 nan 0.000 0.483 131 Q N 0.464 120.169 119.800 -0.157 0.000 2.084 131 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 131 Q C 2.191 178.078 176.000 -0.190 0.000 0.978 131 Q CA 1.828 57.555 55.803 -0.125 0.000 0.844 131 Q CB -0.023 28.675 28.738 -0.068 0.000 0.898 131 Q HN 0.548 nan 8.270 nan 0.000 0.426 132 V N 1.107 120.807 119.914 -0.356 0.000 2.295 132 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 132 V C 2.357 178.309 176.094 -0.237 0.000 1.049 132 V CA 1.349 63.444 62.300 -0.341 0.000 1.024 132 V CB -0.514 30.963 31.823 -0.576 0.000 0.648 132 V HN 0.416 nan 8.190 nan 0.000 0.447 133 I N -0.293 120.135 120.570 -0.237 0.000 2.113 133 I HA -0.221 3.948 4.170 -0.000 0.000 0.238 133 I C 2.390 178.428 176.117 -0.132 0.000 1.070 133 I CA 1.883 63.084 61.300 -0.165 0.000 1.332 133 I CB -1.179 36.737 38.000 -0.140 0.000 1.044 133 I HN 0.265 nan 8.210 nan 0.000 0.402 134 L N -0.516 120.642 121.223 -0.109 0.000 1.994 134 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 134 L C 2.693 179.515 176.870 -0.079 0.000 1.071 134 L CA 1.177 55.971 54.840 -0.077 0.000 0.745 134 L CB -0.567 41.467 42.059 -0.041 0.000 0.892 134 L HN 0.188 nan 8.230 nan 0.000 0.431 135 M N -0.196 119.366 119.600 -0.062 0.000 2.159 135 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 135 M C 2.378 178.633 176.300 -0.075 0.000 1.063 135 M CA 1.736 57.018 55.300 -0.030 0.000 1.110 135 M CB -1.770 30.829 32.600 -0.002 0.000 1.374 135 M HN 0.329 nan 8.290 nan 0.000 0.411 136 G N -0.190 108.543 108.800 -0.111 0.000 2.418 136 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.217 136 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.217 136 G C 1.666 176.453 174.900 -0.190 0.000 1.158 136 G CA 1.220 46.245 45.100 -0.125 0.000 0.771 136 G HN 0.536 nan 8.290 nan 0.000 0.545 137 A N 0.598 123.266 122.820 -0.254 0.000 1.855 137 A HA 0.052 4.371 4.320 -0.000 0.000 0.215 137 A C 2.728 179.844 177.584 -0.779 0.000 1.191 137 A CA 2.643 54.384 52.037 -0.493 0.000 0.613 137 A CB -0.945 17.801 19.000 -0.424 0.000 0.829 137 A HN 0.922 nan 8.150 nan 0.000 0.442 138 V N -2.383 117.273 119.914 -0.430 0.000 2.515 138 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 138 V C 1.917 177.952 176.094 -0.098 0.000 1.058 138 V CA 2.218 64.388 62.300 -0.215 0.000 1.064 138 V CB -0.839 30.992 31.823 0.014 0.000 0.675 138 V HN 0.448 nan 8.190 nan 0.000 0.461 139 E N 1.504 121.649 120.200 -0.092 0.000 2.150 139 E HA -0.063 4.286 4.350 -0.000 0.000 0.193 139 E C 2.299 178.872 176.600 -0.044 0.000 0.985 139 E CA 1.491 57.872 56.400 -0.032 0.000 0.814 139 E CB -0.659 29.032 29.700 -0.016 0.000 0.752 139 E HN 0.722 nan 8.360 nan 0.000 0.466 140 G N 0.152 108.882 108.800 -0.117 0.000 2.402 140 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 140 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 140 G C 1.502 176.438 174.900 0.060 0.000 1.162 140 G CA 0.502 45.562 45.100 -0.067 0.000 0.777 140 G HN 0.318 nan 8.290 nan 0.000 0.539 141 Y N 0.248 120.554 120.300 0.009 0.000 2.224 141 Y HA -0.127 4.422 4.550 -0.000 0.000 0.289 141 Y C 3.038 178.937 175.900 -0.001 0.000 1.146 141 Y CA 0.979 59.089 58.100 0.016 0.000 1.182 141 Y CB -0.066 38.417 38.460 0.038 0.000 0.983 141 Y HN 0.103 nan 8.280 nan 0.000 0.524 142 R N 0.428 121.009 120.500 0.134 0.000 2.152 142 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 142 R C 1.566 177.875 176.300 0.015 0.000 1.117 142 R CA 1.221 57.336 56.100 0.026 0.000 0.981 142 R CB -0.029 30.258 30.300 -0.022 0.000 0.870 142 R HN 0.282 nan 8.270 nan 0.000 0.451 143 I N -0.663 119.928 120.570 0.035 0.000 2.927 143 I HA 0.078 4.248 4.170 -0.000 0.000 0.268 143 I C 1.764 177.901 176.117 0.034 0.000 1.153 143 I CA 0.860 62.172 61.300 0.021 0.000 1.459 143 I CB -0.490 37.518 38.000 0.012 0.000 1.149 143 I HN 0.164 nan 8.210 nan 0.000 0.443 144 A N 0.087 122.946 122.820 0.065 0.000 2.431 144 A HA 0.583 4.903 4.320 -0.000 0.000 0.239 144 A C 1.109 178.733 177.584 0.068 0.000 1.230 144 A CA 0.368 52.443 52.037 0.064 0.000 0.928 144 A CB -0.194 18.849 19.000 0.072 0.000 1.006 144 A HN 0.480 nan 8.150 nan 0.000 0.520 145 G N -2.169 106.679 108.800 0.080 0.000 2.730 145 G HA2 0.456 4.415 3.960 -0.000 0.000 0.686 145 G HA3 0.456 4.415 3.960 -0.000 0.000 0.686 145 G C 0.144 175.051 174.900 0.012 0.000 1.343 145 G CA -0.389 44.738 45.100 0.046 0.000 0.826 145 G HN 1.943 nan 8.290 nan 0.000 0.582 146 G N -0.736 107.996 108.800 -0.113 0.000 2.428 146 G HA2 0.780 4.740 3.960 -0.000 0.000 0.305 146 G HA3 0.780 4.740 3.960 -0.000 0.000 0.305 146 G C -1.924 172.746 174.900 -0.383 0.000 1.260 146 G CA 0.583 45.435 45.100 -0.412 0.000 0.853 146 G HN 0.739 nan 8.290 nan 0.000 0.480 147 P HA -0.064 nan 4.420 nan 0.000 0.218 147 P C 1.384 178.580 177.300 -0.175 0.000 1.150 147 P CA 1.131 64.050 63.100 -0.303 0.000 0.841 147 P CB 0.118 31.633 31.700 -0.310 0.000 0.784 148 L N -2.825 118.316 121.223 -0.137 0.000 2.700 148 L HA 0.431 4.771 4.340 -0.000 0.000 0.234 148 L C 0.887 177.767 176.870 0.017 0.000 1.156 148 L CA -0.200 54.603 54.840 -0.061 0.000 0.946 148 L CB -0.120 41.912 42.059 -0.045 0.000 1.216 148 L HN 0.070 nan 8.230 nan 0.000 0.493 149 G N -0.308 108.492 108.800 0.000 0.000 2.347 149 G HA2 0.058 4.018 3.960 -0.000 0.000 0.321 149 G HA3 0.058 4.018 3.960 -0.000 0.000 0.321 149 G C -1.692 173.223 174.900 0.025 0.000 1.412 149 G CA -0.832 44.289 45.100 0.035 0.000 0.990 149 G HN -0.113 nan 8.290 nan 0.000 0.637 150 E N -1.171 119.046 120.200 0.028 0.000 2.250 150 E HA 0.644 4.994 4.350 -0.000 0.000 0.269 150 E C 0.161 176.782 176.600 0.035 0.000 1.018 150 E CA -0.502 55.911 56.400 0.022 0.000 0.873 150 E CB 1.812 31.520 29.700 0.015 0.000 1.134 150 E HN 0.551 nan 8.360 nan 0.000 0.403 151 V N 4.059 123.990 119.914 0.029 0.000 2.427 151 V HA 0.114 4.234 4.120 -0.000 0.000 0.268 151 V C 0.592 176.704 176.094 0.030 0.000 1.046 151 V CA -0.001 62.315 62.300 0.026 0.000 0.970 151 V CB 0.718 32.552 31.823 0.018 0.000 1.001 151 V HN 0.590 nan 8.190 nan 0.000 0.476 152 V N 2.721 122.658 119.914 0.040 0.000 3.204 152 V HA 0.253 4.373 4.120 -0.000 0.000 0.218 152 V C 0.559 176.687 176.094 0.058 0.000 1.159 152 V CA 0.199 62.528 62.300 0.049 0.000 1.282 152 V CB 0.175 32.034 31.823 0.059 0.000 1.225 152 V HN 0.803 nan 8.190 nan 0.000 0.509 153 D N 0.859 121.309 120.400 0.083 0.000 2.359 153 D HA 0.244 4.884 4.640 -0.000 0.000 0.230 153 D C -1.911 174.410 176.300 0.036 0.000 1.118 153 D CA -1.900 52.161 54.000 0.102 0.000 0.844 153 D CB 2.038 42.967 40.800 0.215 0.000 1.059 153 D HN 0.015 nan 8.370 nan 0.000 0.493 154 P HA -0.128 nan 4.420 nan 0.000 0.216 154 P C 1.368 178.568 177.300 -0.166 0.000 1.154 154 P CA 1.091 64.146 63.100 -0.076 0.000 0.865 154 P CB 0.350 32.006 31.700 -0.074 0.000 0.789 155 L N -4.212 116.846 121.223 -0.275 0.000 2.477 155 L HA 0.047 4.387 4.340 -0.000 0.000 0.220 155 L C 0.349 176.791 176.870 -0.714 0.000 1.106 155 L CA 0.412 54.910 54.840 -0.570 0.000 0.851 155 L CB -0.108 41.440 42.059 -0.851 0.000 0.994 155 L HN -0.037 nan 8.230 nan 0.000 0.462 156 Y N -1.197 119.134 120.300 0.053 0.000 2.562 156 Y HA 0.305 4.855 4.550 -0.000 0.000 0.363 156 Y C -1.686 174.278 175.900 0.106 0.000 0.991 156 Y CA -2.358 55.821 58.100 0.132 0.000 1.121 156 Y CB -0.184 38.461 38.460 0.308 0.000 1.159 156 Y HN -0.074 nan 8.280 nan 0.000 0.651 157 P HA -0.087 nan 4.420 nan 0.000 0.213 157 P C 1.244 178.643 177.300 0.165 0.000 1.170 157 P CA 2.217 65.386 63.100 0.115 0.000 0.902 157 P CB 0.275 31.995 31.700 0.034 0.000 0.789 158 G N -2.165 106.754 108.800 0.199 0.000 2.525 158 G HA2 0.078 4.038 3.960 -0.000 0.000 0.248 158 G HA3 0.078 4.038 3.960 -0.000 0.000 0.248 158 G C 0.778 175.759 174.900 0.135 0.000 1.238 158 G CA -0.093 45.081 45.100 0.123 0.000 0.926 158 G HN 0.663 nan 8.290 nan 0.000 0.574 159 G N -1.369 107.455 108.800 0.040 0.000 2.646 159 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.324 159 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.324 159 G C 1.790 176.666 174.900 -0.041 0.000 1.195 159 G CA 2.472 47.576 45.100 0.007 0.000 0.976 159 G HN 2.174 nan 8.290 nan 0.000 0.546 160 S N 0.463 116.102 115.700 -0.102 0.000 2.419 160 S HA 0.048 4.518 4.470 -0.000 0.000 0.233 160 S C 1.684 176.019 174.600 -0.441 0.000 1.016 160 S CA 1.957 59.969 58.200 -0.314 0.000 0.974 160 S CB -0.233 62.671 63.200 -0.492 0.000 0.786 160 S HN 0.423 nan 8.310 nan 0.000 0.492 161 F N 1.051 120.990 119.950 -0.017 0.000 2.664 161 F HA 0.284 4.811 4.527 -0.000 0.000 0.301 161 F C 0.685 176.478 175.800 -0.012 0.000 1.126 161 F CA -0.171 57.822 58.000 -0.012 0.000 1.373 161 F CB 0.303 39.303 39.000 -0.000 0.000 1.042 161 F HN 0.015 nan 8.300 nan 0.000 0.535 162 D N -0.983 119.448 120.400 0.052 0.000 3.256 162 D HA 0.195 4.835 4.640 -0.000 0.000 0.332 162 D C -1.917 174.366 176.300 -0.029 0.000 1.327 162 D CA -1.488 52.521 54.000 0.015 0.000 0.735 162 D CB 0.347 41.141 40.800 -0.010 0.000 1.280 162 D HN -0.101 nan 8.370 nan 0.000 0.572 163 P HA -0.114 nan 4.420 nan 0.000 0.216 163 P C 1.463 178.739 177.300 -0.041 0.000 1.157 163 P CA 0.950 64.017 63.100 -0.054 0.000 0.880 163 P CB 0.240 31.902 31.700 -0.062 0.000 0.791 164 L N -2.464 118.741 121.223 -0.031 0.000 2.610 164 L HA 0.127 4.467 4.340 -0.000 0.000 0.232 164 L C 1.426 178.277 176.870 -0.031 0.000 1.149 164 L CA 0.657 55.482 54.840 -0.026 0.000 0.872 164 L CB -1.306 40.743 42.059 -0.016 0.000 0.992 164 L HN 0.152 nan 8.230 nan 0.000 0.447 165 G N 0.674 109.448 108.800 -0.042 0.000 2.258 165 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.274 165 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.274 165 G C 0.881 175.744 174.900 -0.061 0.000 1.021 165 G CA 0.419 45.483 45.100 -0.060 0.000 0.798 165 G HN 0.402 nan 8.290 nan 0.000 0.507 166 L N -1.191 120.006 121.223 -0.043 0.000 2.265 166 L HA 0.021 4.360 4.340 -0.000 0.000 0.215 166 L C 2.763 179.605 176.870 -0.046 0.000 1.117 166 L CA 1.536 56.361 54.840 -0.025 0.000 0.782 166 L CB -0.350 41.711 42.059 0.003 0.000 0.914 166 L HN 0.493 nan 8.230 nan 0.000 0.441 167 A N -1.341 121.401 122.820 -0.130 0.000 2.379 167 A HA 0.020 4.340 4.320 -0.000 0.000 0.236 167 A C 1.327 178.698 177.584 -0.356 0.000 1.272 167 A CA -0.016 51.841 52.037 -0.300 0.000 0.886 167 A CB -0.165 18.451 19.000 -0.640 0.000 0.962 167 A HN 0.183 nan 8.150 nan 0.000 0.504 168 D N 0.593 120.880 120.400 -0.188 0.000 2.219 168 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 168 D C 0.270 176.515 176.300 -0.091 0.000 0.970 168 D CA 1.051 54.965 54.000 -0.144 0.000 0.851 168 D CB -0.040 40.707 40.800 -0.088 0.000 0.943 168 D HN 0.573 nan 8.370 nan 0.000 0.488 169 D N -0.282 120.089 120.400 -0.049 0.000 2.347 169 D HA 0.109 4.748 4.640 -0.000 0.000 0.235 169 D C -1.731 174.594 176.300 0.042 0.000 1.149 169 D CA -1.972 52.025 54.000 -0.005 0.000 0.850 169 D CB 1.761 42.566 40.800 0.007 0.000 1.061 169 D HN -0.226 nan 8.370 nan 0.000 0.487 170 P HA -0.266 nan 4.420 nan 0.000 0.218 170 P C 1.013 178.360 177.300 0.079 0.000 1.165 170 P CA 1.334 64.487 63.100 0.088 0.000 0.922 170 P CB 0.168 31.887 31.700 0.032 0.000 0.794 171 E N -1.010 119.210 120.200 0.033 0.000 2.110 171 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 171 E C 1.922 178.555 176.600 0.056 0.000 0.988 171 E CA 1.216 57.627 56.400 0.017 0.000 0.804 171 E CB -0.465 29.242 29.700 0.012 0.000 0.745 171 E HN 0.106 nan 8.360 nan 0.000 0.458 172 A N 0.758 123.625 122.820 0.078 0.000 1.898 172 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 172 A C 1.952 179.630 177.584 0.156 0.000 1.181 172 A CA 1.019 53.113 52.037 0.095 0.000 0.620 172 A CB -0.784 18.259 19.000 0.071 0.000 0.819 172 A HN 0.465 nan 8.150 nan 0.000 0.442 173 F N 1.363 121.290 119.950 -0.038 0.000 2.095 173 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 173 F C 2.543 178.299 175.800 -0.073 0.000 1.104 173 F CA 0.877 58.837 58.000 -0.067 0.000 1.232 173 F CB -0.939 38.007 39.000 -0.090 0.000 0.987 173 F HN 0.263 nan 8.300 nan 0.000 0.475 174 A N -0.433 122.357 122.820 -0.050 0.000 1.933 174 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 174 A C 2.310 179.941 177.584 0.078 0.000 1.175 174 A CA 1.812 53.762 52.037 -0.145 0.000 0.628 174 A CB -0.910 17.937 19.000 -0.255 0.000 0.814 174 A HN 0.545 nan 8.150 nan 0.000 0.444 175 E N -0.354 119.908 120.200 0.103 0.000 2.072 175 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 175 E C 1.943 178.556 176.600 0.023 0.000 0.982 175 E CA 0.654 57.123 56.400 0.114 0.000 0.803 175 E CB -0.155 29.622 29.700 0.128 0.000 0.755 175 E HN 0.617 nan 8.360 nan 0.000 0.453 176 L N 0.784 122.035 121.223 0.046 0.000 2.127 176 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 176 L C 2.493 179.368 176.870 0.008 0.000 1.089 176 L CA 1.214 56.080 54.840 0.044 0.000 0.757 176 L CB -0.247 41.882 42.059 0.117 0.000 0.899 176 L HN 0.064 nan 8.230 nan 0.000 0.434 177 K N -0.615 119.755 120.400 -0.051 0.000 2.097 177 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 177 K C 2.042 178.615 176.600 -0.044 0.000 1.050 177 K CA 0.994 57.231 56.287 -0.083 0.000 0.938 177 K CB -0.080 32.257 32.500 -0.271 0.000 0.718 177 K HN 0.113 nan 8.250 nan 0.000 0.442 178 V N 1.877 121.736 119.914 -0.091 0.000 2.270 178 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 178 V C 2.014 177.979 176.094 -0.216 0.000 1.043 178 V CA 1.695 63.865 62.300 -0.218 0.000 1.014 178 V CB -0.334 31.219 31.823 -0.450 0.000 0.645 178 V HN 0.292 nan 8.190 nan 0.000 0.447 179 K N -0.242 120.045 120.400 -0.188 0.000 2.103 179 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 179 K C 2.195 178.754 176.600 -0.070 0.000 1.048 179 K CA 1.877 58.081 56.287 -0.138 0.000 0.930 179 K CB -0.202 32.248 32.500 -0.083 0.000 0.716 179 K HN 0.558 nan 8.250 nan 0.000 0.444 180 E N 1.020 121.204 120.200 -0.026 0.000 2.031 180 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 180 E C 2.062 178.667 176.600 0.008 0.000 0.994 180 E CA 1.007 57.415 56.400 0.014 0.000 0.800 180 E CB -0.035 29.708 29.700 0.072 0.000 0.752 180 E HN 0.195 nan 8.360 nan 0.000 0.447 181 I N 0.850 121.426 120.570 0.011 0.000 2.394 181 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 181 I C 1.975 178.089 176.117 -0.004 0.000 1.136 181 I CA 1.152 62.464 61.300 0.019 0.000 1.425 181 I CB 0.085 38.109 38.000 0.042 0.000 1.079 181 I HN 0.015 nan 8.210 nan 0.000 0.425 182 K N 0.009 120.383 120.400 -0.043 0.000 2.116 182 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 182 K C 1.801 178.369 176.600 -0.053 0.000 1.052 182 K CA 0.986 57.238 56.287 -0.059 0.000 0.952 182 K CB -0.359 32.071 32.500 -0.117 0.000 0.729 182 K HN 0.416 nan 8.250 nan 0.000 0.446 183 N N 0.753 119.425 118.700 -0.046 0.000 2.188 183 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 183 N C 1.981 177.476 175.510 -0.024 0.000 1.018 183 N CA 1.190 54.219 53.050 -0.035 0.000 0.858 183 N CB -0.073 38.397 38.487 -0.027 0.000 0.989 183 N HN 0.271 nan 8.380 nan 0.000 0.426 184 G N 1.334 110.127 108.800 -0.012 0.000 2.402 184 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 184 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 184 G C 1.730 176.636 174.900 0.010 0.000 1.162 184 G CA 0.330 45.431 45.100 0.002 0.000 0.777 184 G HN 0.289 nan 8.290 nan 0.000 0.539 185 R N -0.635 119.870 120.500 0.008 0.000 2.092 185 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 185 R C 2.440 178.757 176.300 0.029 0.000 1.119 185 R CA 0.960 57.073 56.100 0.022 0.000 0.970 185 R CB -0.491 29.815 30.300 0.010 0.000 0.864 185 R HN 0.356 nan 8.270 nan 0.000 0.440 186 L N 0.892 122.105 121.223 -0.016 0.000 2.017 186 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 186 L C 2.229 179.103 176.870 0.005 0.000 1.073 186 L CA 2.053 56.876 54.840 -0.028 0.000 0.745 186 L CB -0.756 41.267 42.059 -0.061 0.000 0.894 186 L HN 0.136 nan 8.230 nan 0.000 0.432 187 A N -0.690 122.112 122.820 -0.030 0.000 1.908 187 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 187 A C 2.306 179.827 177.584 -0.104 0.000 1.181 187 A CA 2.241 54.227 52.037 -0.084 0.000 0.627 187 A CB -0.585 18.374 19.000 -0.069 0.000 0.818 187 A HN 0.555 nan 8.150 nan 0.000 0.445 188 M N -2.259 117.326 119.600 -0.026 0.000 2.086 188 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 188 M C 2.175 178.465 176.300 -0.018 0.000 1.067 188 M CA 1.874 57.163 55.300 -0.019 0.000 1.116 188 M CB -0.478 32.143 32.600 0.035 0.000 1.348 188 M HN 0.538 nan 8.290 nan 0.000 0.407 189 F N 0.873 120.763 119.950 -0.101 0.000 2.091 189 F HA -0.267 4.259 4.527 -0.000 0.000 0.299 189 F C 2.493 178.236 175.800 -0.094 0.000 1.103 189 F CA 2.038 59.995 58.000 -0.071 0.000 1.228 189 F CB -0.203 38.760 39.000 -0.061 0.000 0.984 189 F HN 0.036 nan 8.300 nan 0.000 0.477 190 S N 0.041 115.756 115.700 0.026 0.000 2.383 190 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 190 S C 1.964 176.154 174.600 -0.683 0.000 1.026 190 S CA 1.243 59.291 58.200 -0.255 0.000 0.981 190 S CB -0.246 62.765 63.200 -0.315 0.000 0.818 190 S HN 0.292 nan 8.310 nan 0.000 0.472 191 M N 0.317 119.510 119.600 -0.678 0.000 2.159 191 M HA 0.022 4.502 4.480 -0.000 0.000 0.263 191 M C 1.846 177.589 176.300 -0.928 0.000 1.063 191 M CA 1.124 55.857 55.300 -0.945 0.000 1.110 191 M CB -1.221 30.953 32.600 -0.710 0.000 1.374 191 M HN 0.346 nan 8.290 nan 0.000 0.411 192 F N 0.843 120.416 119.950 -0.628 0.000 2.171 192 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 192 F C 2.202 177.831 175.800 -0.286 0.000 1.090 192 F CA 1.644 59.409 58.000 -0.391 0.000 1.293 192 F CB -0.748 38.059 39.000 -0.321 0.000 1.013 192 F HN 0.178 nan 8.300 nan 0.000 0.486 193 G N -0.346 108.305 108.800 -0.248 0.000 2.418 193 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.217 193 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.217 193 G C 1.893 176.809 174.900 0.028 0.000 1.158 193 G CA 0.777 45.793 45.100 -0.140 0.000 0.771 193 G HN 0.464 nan 8.290 nan 0.000 0.545 194 F N -0.113 119.693 119.950 -0.240 0.000 2.095 194 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 194 F C 2.582 178.469 175.800 0.144 0.000 1.104 194 F CA 0.389 58.332 58.000 -0.095 0.000 1.232 194 F CB -0.251 38.518 39.000 -0.385 0.000 0.987 194 F HN 0.039 nan 8.300 nan 0.000 0.475 195 F N 0.275 120.302 119.950 0.128 0.000 2.069 195 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 195 F C 2.389 178.110 175.800 -0.132 0.000 1.113 195 F CA 0.719 58.749 58.000 0.050 0.000 1.214 195 F CB -1.618 37.312 39.000 -0.116 0.000 0.978 195 F HN -0.260 nan 8.300 nan 0.000 0.474 196 V N -0.196 119.648 119.914 -0.117 0.000 2.358 196 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 196 V C 2.270 178.256 176.094 -0.180 0.000 1.047 196 V CA 1.754 63.908 62.300 -0.243 0.000 1.035 196 V CB -0.884 30.704 31.823 -0.393 0.000 0.658 196 V HN 0.353 nan 8.190 nan 0.000 0.452 197 Q N -0.066 119.671 119.800 -0.106 0.000 2.124 197 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 197 Q C 2.438 178.356 176.000 -0.137 0.000 0.977 197 Q CA 1.683 57.417 55.803 -0.116 0.000 0.850 197 Q CB -0.415 28.313 28.738 -0.016 0.000 0.901 197 Q HN 0.677 nan 8.270 nan 0.000 0.429 198 A N 1.096 123.863 122.820 -0.089 0.000 1.877 198 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 198 A C 2.051 179.358 177.584 -0.461 0.000 1.186 198 A CA 1.221 53.021 52.037 -0.394 0.000 0.620 198 A CB -0.651 18.007 19.000 -0.569 0.000 0.822 198 A HN 0.300 nan 8.150 nan 0.000 0.443 199 I N -0.530 119.857 120.570 -0.306 0.000 2.286 199 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 199 I C 2.232 178.263 176.117 -0.144 0.000 1.115 199 I CA 1.121 62.282 61.300 -0.233 0.000 1.392 199 I CB -0.160 37.729 38.000 -0.185 0.000 1.065 199 I HN 0.169 nan 8.210 nan 0.000 0.418 200 V N 0.179 119.977 119.914 -0.194 0.000 2.446 200 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 200 V C 2.480 178.333 176.094 -0.401 0.000 1.039 200 V CA 2.178 64.363 62.300 -0.191 0.000 1.045 200 V CB -0.648 30.970 31.823 -0.341 0.000 0.681 200 V HN 0.593 nan 8.190 nan 0.000 0.459 201 T N -2.681 111.604 114.554 -0.449 0.000 3.057 201 T HA 0.230 4.580 4.350 -0.000 0.000 0.254 201 T C 1.657 176.324 174.700 -0.056 0.000 1.094 201 T CA 0.978 62.873 62.100 -0.342 0.000 1.088 201 T CB 0.489 69.205 68.868 -0.253 0.000 0.934 201 T HN 0.921 nan 8.240 nan 0.000 0.497 202 G N 1.491 110.238 108.800 -0.089 0.000 2.166 202 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 202 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 202 G C -0.011 174.989 174.900 0.166 0.000 0.986 202 G CA 0.807 45.906 45.100 -0.002 0.000 0.683 202 G HN 0.728 nan 8.290 nan 0.000 0.527 203 K N -0.768 119.736 120.400 0.173 0.000 2.349 203 K HA 0.654 4.974 4.320 -0.000 0.000 0.243 203 K C 0.723 177.483 176.600 0.267 0.000 1.058 203 K CA -0.573 55.835 56.287 0.202 0.000 0.871 203 K CB 1.213 33.777 32.500 0.108 0.000 1.337 203 K HN 0.268 nan 8.250 nan 0.000 0.469 204 G N 0.706 109.566 108.800 0.100 0.000 2.539 204 G HA2 0.188 4.147 3.960 -0.000 0.000 0.258 204 G HA3 0.188 4.147 3.960 -0.000 0.000 0.258 204 G C -2.012 172.915 174.900 0.046 0.000 1.202 204 G CA -1.195 43.940 45.100 0.058 0.000 0.851 204 G HN 0.230 nan 8.290 nan 0.000 0.556 205 P HA -0.102 nan 4.420 nan 0.000 0.215 205 P C 1.986 179.252 177.300 -0.058 0.000 1.153 205 P CA 0.878 63.884 63.100 -0.156 0.000 0.853 205 P CB 0.160 31.453 31.700 -0.678 0.000 0.788 206 L N -0.788 120.406 121.223 -0.049 0.000 2.217 206 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 206 L C 2.446 179.329 176.870 0.022 0.000 1.107 206 L CA 1.181 56.020 54.840 -0.001 0.000 0.783 206 L CB -0.746 41.308 42.059 -0.009 0.000 0.919 206 L HN 0.060 nan 8.230 nan 0.000 0.442 207 E N 0.657 120.868 120.200 0.018 0.000 2.285 207 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 207 E C 1.667 178.307 176.600 0.067 0.000 0.997 207 E CA 0.600 57.023 56.400 0.038 0.000 0.845 207 E CB 0.166 29.885 29.700 0.031 0.000 0.782 207 E HN 0.577 nan 8.360 nan 0.000 0.491 208 N N 0.237 118.977 118.700 0.066 0.000 2.142 208 N HA -0.156 4.583 4.740 -0.000 0.000 0.186 208 N C 1.872 177.454 175.510 0.120 0.000 1.023 208 N CA 0.609 53.712 53.050 0.089 0.000 0.852 208 N CB -0.013 38.510 38.487 0.060 0.000 0.998 208 N HN 0.074 nan 8.380 nan 0.000 0.424 209 L N 1.367 122.654 121.223 0.106 0.000 2.046 209 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 209 L C 2.136 179.092 176.870 0.143 0.000 1.077 209 L CA 1.350 56.275 54.840 0.141 0.000 0.747 209 L CB -0.759 41.367 42.059 0.112 0.000 0.896 209 L HN 0.077 nan 8.230 nan 0.000 0.432 210 A N -0.665 122.215 122.820 0.099 0.000 1.877 210 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 210 A C 1.992 179.629 177.584 0.090 0.000 1.186 210 A CA 1.878 53.962 52.037 0.078 0.000 0.620 210 A CB -0.900 18.134 19.000 0.056 0.000 0.822 210 A HN 0.514 nan 8.150 nan 0.000 0.443 211 D N -1.416 119.049 120.400 0.109 0.000 2.117 211 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 211 D C 1.760 178.153 176.300 0.154 0.000 0.987 211 D CA 1.749 55.820 54.000 0.118 0.000 0.829 211 D CB -0.557 40.323 40.800 0.132 0.000 0.961 211 D HN 0.688 nan 8.370 nan 0.000 0.460 212 H N 0.660 119.777 119.070 0.079 0.000 2.321 212 H HA 0.009 4.564 4.556 -0.000 0.000 0.300 212 H C 2.053 177.421 175.328 0.067 0.000 1.087 212 H CA 1.256 57.353 56.048 0.081 0.000 1.319 212 H CB -0.511 29.302 29.762 0.086 0.000 1.379 212 H HN 0.060 nan 8.280 nan 0.000 0.501 213 L N -0.294 120.932 121.223 0.006 0.000 2.265 213 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 213 L C 2.651 179.492 176.870 -0.048 0.000 1.117 213 L CA 0.802 55.598 54.840 -0.073 0.000 0.782 213 L CB -0.541 41.521 42.059 0.006 0.000 0.914 213 L HN 0.410 nan 8.230 nan 0.000 0.441 214 A N -1.285 121.533 122.820 -0.003 0.000 2.066 214 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 214 A C 0.659 178.239 177.584 -0.007 0.000 1.157 214 A CA 1.263 53.303 52.037 0.005 0.000 0.670 214 A CB -0.005 19.011 19.000 0.027 0.000 0.804 214 A HN 0.396 nan 8.150 nan 0.000 0.453 215 D N -2.945 117.442 120.400 -0.022 0.000 2.492 215 D HA 0.165 4.805 4.640 -0.000 0.000 0.229 215 D C -2.588 173.694 176.300 -0.030 0.000 1.345 215 D CA -0.884 53.105 54.000 -0.019 0.000 0.912 215 D CB 0.587 41.397 40.800 0.015 0.000 1.526 215 D HN -0.110 nan 8.370 nan 0.000 0.505 216 P HA -0.154 nan 4.420 nan 0.000 0.216 216 P C 1.644 179.000 177.300 0.094 0.000 1.153 216 P CA 0.723 63.682 63.100 -0.234 0.000 0.858 216 P CB 0.534 32.064 31.700 -0.284 0.000 0.789 217 V N -0.266 119.690 119.914 0.070 0.000 2.453 217 V HA -0.157 3.962 4.120 -0.000 0.000 0.247 217 V C 1.930 178.099 176.094 0.125 0.000 1.048 217 V CA 1.856 64.221 62.300 0.108 0.000 1.049 217 V CB -0.957 30.904 31.823 0.063 0.000 0.672 217 V HN 0.161 nan 8.190 nan 0.000 0.457 218 N N 0.040 118.797 118.700 0.095 0.000 2.392 218 N HA 0.027 4.766 4.740 -0.000 0.000 0.177 218 N C 0.261 175.833 175.510 0.104 0.000 1.066 218 N CA 0.310 53.411 53.050 0.084 0.000 0.895 218 N CB 0.067 38.581 38.487 0.045 0.000 0.988 218 N HN 0.418 nan 8.380 nan 0.000 0.457 219 N N 2.005 120.796 118.700 0.152 0.000 2.936 219 N HA 0.136 4.876 4.740 -0.000 0.000 0.243 219 N C -0.833 174.868 175.510 0.317 0.000 1.149 219 N CA -0.222 52.945 53.050 0.195 0.000 0.914 219 N CB 0.493 39.086 38.487 0.178 0.000 1.179 219 N HN 0.363 nan 8.380 nan 0.000 0.502 220 N N -1.554 117.300 118.700 0.257 0.000 3.243 220 N HA 0.455 5.195 4.740 -0.000 0.000 0.280 220 N C 0.613 176.257 175.510 0.223 0.000 1.545 220 N CA -0.814 52.357 53.050 0.202 0.000 0.854 220 N CB 0.128 38.736 38.487 0.202 0.000 1.612 220 N HN -0.071 nan 8.380 nan 0.000 0.577 221 A N -0.615 122.245 122.820 0.066 0.000 1.978 221 A HA -0.104 4.215 4.320 -0.000 0.000 0.220 221 A C 1.265 178.904 177.584 0.091 0.000 1.170 221 A CA 1.256 53.327 52.037 0.055 0.000 0.636 221 A CB -1.335 17.516 19.000 -0.249 0.000 0.810 221 A HN 0.722 nan 8.150 nan 0.000 0.448 222 W N 0.109 121.515 121.300 0.178 0.000 2.424 222 W HA -0.129 4.531 4.660 -0.000 0.000 0.264 222 W C 2.046 178.611 176.519 0.077 0.000 1.229 222 W CA 0.839 58.258 57.345 0.123 0.000 1.208 222 W CB -0.347 29.160 29.460 0.079 0.000 1.127 222 W HN 0.532 nan 8.180 nan 0.000 0.588 223 N N -0.101 118.710 118.700 0.185 0.000 2.453 223 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 223 N C 0.510 175.790 175.510 -0.383 0.000 1.041 223 N CA 0.763 53.704 53.050 -0.180 0.000 0.900 223 N CB -0.156 38.061 38.487 -0.451 0.000 0.961 223 N HN 0.083 nan 8.380 nan 0.000 0.443 224 F N -0.738 119.286 119.950 0.123 0.000 2.683 224 F HA 0.465 4.992 4.527 -0.000 0.000 0.306 224 F C 1.613 177.528 175.800 0.191 0.000 1.102 224 F CA -0.585 57.495 58.000 0.133 0.000 1.244 224 F CB -0.058 39.035 39.000 0.155 0.000 1.029 224 F HN -0.065 nan 8.300 nan 0.000 0.545 225 A N 0.266 123.290 122.820 0.341 0.000 2.076 225 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 225 A C 2.071 179.819 177.584 0.274 0.000 1.160 225 A CA 2.233 54.465 52.037 0.325 0.000 0.653 225 A CB -1.039 18.221 19.000 0.434 0.000 0.801 225 A HN 0.358 nan 8.150 nan 0.000 0.455 226 T N -4.533 110.146 114.554 0.208 0.000 3.129 226 T HA 0.167 4.517 4.350 -0.000 0.000 0.267 226 T C 0.734 175.487 174.700 0.088 0.000 1.018 226 T CA 0.181 62.366 62.100 0.143 0.000 0.903 226 T CB -0.265 68.654 68.868 0.085 0.000 1.067 226 T HN 0.240 nan 8.240 nan 0.000 0.549 227 N N 1.009 119.765 118.700 0.093 0.000 2.494 227 N HA 0.181 4.921 4.740 -0.000 0.000 0.182 227 N C -0.379 174.809 175.510 -0.537 0.000 1.076 227 N CA 0.450 53.362 53.050 -0.231 0.000 0.908 227 N CB -0.203 38.079 38.487 -0.341 0.000 0.967 227 N HN 0.524 nan 8.380 nan 0.000 0.449 228 F N -0.350 119.633 119.950 0.055 0.000 2.818 228 F HA 0.336 4.863 4.527 -0.000 0.000 0.369 228 F C -0.159 175.659 175.800 0.031 0.000 1.327 228 F CA -0.820 57.200 58.000 0.034 0.000 1.211 228 F CB 0.009 39.023 39.000 0.023 0.000 1.036 228 F HN -0.344 nan 8.300 nan 0.000 0.510 229 V N 1.628 121.621 119.914 0.132 0.000 2.530 229 V HA 0.254 4.374 4.120 -0.000 0.000 0.282 229 V C -1.607 174.529 176.094 0.070 0.000 1.048 229 V CA -1.659 60.700 62.300 0.099 0.000 0.997 229 V CB 0.282 32.146 31.823 0.069 0.000 0.987 229 V HN 0.123 nan 8.190 nan 0.000 0.477 230 P HA 0.309 nan 4.420 nan 0.000 0.266 230 P C 0.644 177.962 177.300 0.031 0.000 1.195 230 P CA 1.164 64.293 63.100 0.048 0.000 0.768 230 P CB 0.199 31.925 31.700 0.044 0.000 0.838 231 G N 0.000 108.814 108.800 0.024 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.109 45.100 0.015 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925