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 1h6i_1_A DATA FIRST_RESID 9 DATA SEQUENCE LFWRAVVAEF LATTLFVFIS IGSALGFKYP VGNNQTAVQD NVKVSLAFGL DATA SEQUENCE SIATLAQSVG HISGAHLNPA VTLGLLLSCQ ISIFRALMYI IAQCVGAIVA DATA SEQUENCE TAILSGITSS LTGNSLGRND LADGVNSGQG LGIEIIGTLQ LVLCVLATTD DATA SEQUENCE RRRRDLGGSA PLAIGLSVAL GHLLAIDYTG CGINPARSFG SAVITHNFSN DATA SEQUENCE HWIFWVGPFI GGALAVLIYD FILAP 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 177.032 176.870 0.270 0.000 1.165 9 L CA 0.000 54.955 54.840 0.191 0.000 0.813 9 L CB 0.000 42.170 42.059 0.186 0.000 0.961 10 F N 1.155 121.192 119.950 0.146 0.000 2.046 10 F HA -0.230 4.297 4.527 0.000 0.000 0.297 10 F C 1.701 177.537 175.800 0.060 0.000 1.123 10 F CA 1.714 59.780 58.000 0.111 0.000 1.199 10 F CB -0.041 39.043 39.000 0.139 0.000 0.972 10 F HN 0.535 nan 8.300 nan 0.000 0.474 11 W N 1.584 122.799 121.300 -0.141 0.000 2.342 11 W HA -0.186 4.475 4.660 0.000 0.000 0.297 11 W C 2.570 178.989 176.519 -0.167 0.000 1.213 11 W CA 1.582 58.752 57.345 -0.292 0.000 1.251 11 W CB -0.641 28.720 29.460 -0.165 0.000 1.136 11 W HN 0.142 nan 8.180 nan 0.000 0.526 12 R N -0.095 120.486 120.500 0.135 0.000 2.117 12 R HA -0.176 4.164 4.340 0.000 0.000 0.243 12 R C 2.266 178.576 176.300 0.017 0.000 1.143 12 R CA 1.616 57.767 56.100 0.086 0.000 0.968 12 R CB -0.751 29.608 30.300 0.098 0.000 0.863 12 R HN 0.066 nan 8.270 nan 0.000 0.444 13 A N 0.529 123.334 122.820 -0.024 0.000 1.930 13 A HA -0.096 4.225 4.320 0.000 0.000 0.217 13 A C 2.354 179.778 177.584 -0.267 0.000 1.175 13 A CA 1.232 53.220 52.037 -0.082 0.000 0.627 13 A CB -0.394 18.609 19.000 0.005 0.000 0.815 13 A HN 0.106 nan 8.150 nan 0.000 0.443 14 V N -0.755 118.919 119.914 -0.399 0.000 2.233 14 V HA -0.244 3.876 4.120 0.000 0.000 0.247 14 V C 2.458 178.464 176.094 -0.146 0.000 1.050 14 V CA 2.057 64.088 62.300 -0.449 0.000 1.010 14 V CB -1.033 30.445 31.823 -0.574 0.000 0.637 14 V HN 0.367 nan 8.190 nan 0.000 0.444 15 V N -0.079 119.820 119.914 -0.025 0.000 2.407 15 V HA -0.230 3.890 4.120 0.000 0.000 0.248 15 V C 2.608 178.799 176.094 0.160 0.000 1.055 15 V CA 2.043 64.436 62.300 0.156 0.000 1.049 15 V CB -0.498 31.416 31.823 0.152 0.000 0.662 15 V HN 0.543 nan 8.190 nan 0.000 0.455 16 A N -0.597 122.256 122.820 0.055 0.000 1.865 16 A HA -0.221 4.099 4.320 0.000 0.000 0.217 16 A C 2.149 179.756 177.584 0.038 0.000 1.191 16 A CA 1.870 53.932 52.037 0.042 0.000 0.623 16 A CB -0.571 18.448 19.000 0.033 0.000 0.826 16 A HN 0.583 nan 8.150 nan 0.000 0.444 17 E N -0.955 119.256 120.200 0.019 0.000 2.110 17 E HA -0.171 4.179 4.350 0.000 0.000 0.193 17 E C 1.791 178.448 176.600 0.095 0.000 0.988 17 E CA 1.159 57.589 56.400 0.050 0.000 0.804 17 E CB -0.471 29.228 29.700 -0.001 0.000 0.745 17 E HN 0.767 nan 8.360 nan 0.000 0.458 18 F N 1.384 121.320 119.950 -0.023 0.000 2.046 18 F HA -0.232 4.295 4.527 0.000 0.000 0.297 18 F C 2.270 178.093 175.800 0.037 0.000 1.123 18 F CA 1.364 59.370 58.000 0.009 0.000 1.199 18 F CB -0.298 38.696 39.000 -0.011 0.000 0.972 18 F HN -0.083 nan 8.300 nan 0.000 0.474 19 L N 0.253 121.178 121.223 -0.497 0.000 2.083 19 L HA -0.204 4.136 4.340 0.000 0.000 0.209 19 L C 2.877 179.600 176.870 -0.246 0.000 1.083 19 L CA 1.094 55.609 54.840 -0.541 0.000 0.752 19 L CB -0.978 40.932 42.059 -0.249 0.000 0.899 19 L HN 0.392 nan 8.230 nan 0.000 0.433 20 A N -0.399 122.362 122.820 -0.099 0.000 1.883 20 A HA -0.244 4.076 4.320 0.000 0.000 0.217 20 A C 2.316 179.935 177.584 0.057 0.000 1.186 20 A CA 2.550 54.580 52.037 -0.011 0.000 0.624 20 A CB -1.005 18.001 19.000 0.010 0.000 0.822 20 A HN 0.420 nan 8.150 nan 0.000 0.444 21 T N -0.070 114.525 114.554 0.068 0.000 2.777 21 T HA -0.115 4.235 4.350 0.000 0.000 0.266 21 T C 2.005 176.796 174.700 0.152 0.000 1.040 21 T CA 1.831 64.054 62.100 0.205 0.000 1.141 21 T CB -0.712 68.278 68.868 0.203 0.000 0.868 21 T HN 0.610 nan 8.240 nan 0.000 0.444 22 T N 3.723 118.251 114.554 -0.043 0.000 2.607 22 T HA -0.155 4.195 4.350 0.000 0.000 0.267 22 T C 2.027 176.714 174.700 -0.022 0.000 1.049 22 T CA 1.840 63.883 62.100 -0.096 0.000 1.162 22 T CB -0.682 67.992 68.868 -0.324 0.000 0.863 22 T HN 0.452 nan 8.240 nan 0.000 0.424 23 L N 0.163 121.371 121.223 -0.027 0.000 2.093 23 L HA 0.191 4.531 4.340 0.000 0.000 0.208 23 L C 2.239 179.183 176.870 0.122 0.000 1.085 23 L CA 1.346 56.201 54.840 0.026 0.000 0.755 23 L CB -1.695 40.360 42.059 -0.006 0.000 0.904 23 L HN 0.156 nan 8.230 nan 0.000 0.435 24 F N 1.110 121.061 119.950 0.000 0.000 2.075 24 F HA -0.141 4.386 4.527 0.000 0.000 0.297 24 F C 2.120 177.898 175.800 -0.036 0.000 1.113 24 F CA 1.908 59.898 58.000 -0.017 0.000 1.218 24 F CB -0.734 38.259 39.000 -0.012 0.000 0.984 24 F HN -0.087 nan 8.300 nan 0.000 0.472 25 V N 0.486 120.134 119.914 -0.444 0.000 2.343 25 V HA -0.298 3.822 4.120 0.000 0.000 0.247 25 V C 2.304 178.205 176.094 -0.323 0.000 1.051 25 V CA 2.066 64.052 62.300 -0.523 0.000 1.036 25 V CB -1.226 30.521 31.823 -0.127 0.000 0.654 25 V HN 0.504 nan 8.190 nan 0.000 0.451 26 F N 0.827 120.622 119.950 -0.258 0.000 2.091 26 F HA -0.234 4.293 4.527 0.000 0.000 0.299 26 F C 2.087 177.754 175.800 -0.222 0.000 1.103 26 F CA 1.900 59.786 58.000 -0.190 0.000 1.228 26 F CB -0.270 38.654 39.000 -0.127 0.000 0.984 26 F HN 0.081 nan 8.300 nan 0.000 0.477 27 I N -0.019 120.428 120.570 -0.205 0.000 2.179 27 I HA -0.324 3.846 4.170 0.000 0.000 0.242 27 I C 2.765 178.613 176.117 -0.449 0.000 1.088 27 I CA 1.407 62.535 61.300 -0.286 0.000 1.357 27 I CB -0.958 36.964 38.000 -0.131 0.000 1.051 27 I HN 0.319 nan 8.210 nan 0.000 0.409 28 S N 1.772 117.069 115.700 -0.670 0.000 2.359 28 S HA -0.201 4.269 4.470 0.000 0.000 0.223 28 S C 2.018 176.236 174.600 -0.636 0.000 1.039 28 S CA 1.481 59.049 58.200 -1.053 0.000 1.042 28 S CB -0.906 61.302 63.200 -1.653 0.000 0.915 28 S HN 0.455 nan 8.310 nan 0.000 0.439 29 I N 1.911 122.224 120.570 -0.429 0.000 2.617 29 I HA 0.063 4.233 4.170 0.000 0.000 0.256 29 I C 2.900 178.870 176.117 -0.246 0.000 1.167 29 I CA 0.738 61.908 61.300 -0.216 0.000 1.469 29 I CB -1.094 36.810 38.000 -0.159 0.000 1.098 29 I HN 0.502 nan 8.210 nan 0.000 0.436 30 G N 1.323 109.873 108.800 -0.416 0.000 2.440 30 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 30 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 30 G C 1.771 176.546 174.900 -0.209 0.000 1.154 30 G CA 1.224 46.054 45.100 -0.449 0.000 0.767 30 G HN 0.487 nan 8.290 nan 0.000 0.552 31 S N 1.743 117.363 115.700 -0.133 0.000 2.338 31 S HA 0.067 4.537 4.470 0.000 0.000 0.218 31 S C 2.740 177.476 174.600 0.226 0.000 1.032 31 S CA 1.382 59.626 58.200 0.074 0.000 0.999 31 S CB -0.861 62.387 63.200 0.080 0.000 0.905 31 S HN 0.598 nan 8.310 nan 0.000 0.439 32 A N 1.897 124.797 122.820 0.133 0.000 1.917 32 A HA -0.040 4.280 4.320 0.000 0.000 0.219 32 A C 2.294 179.970 177.584 0.154 0.000 1.182 32 A CA 1.539 53.666 52.037 0.150 0.000 0.633 32 A CB -0.975 18.104 19.000 0.132 0.000 0.819 32 A HN 0.475 nan 8.150 nan 0.000 0.448 33 L N -1.045 120.224 121.223 0.077 0.000 2.027 33 L HA -0.109 4.231 4.340 0.000 0.000 0.206 33 L C 2.853 179.810 176.870 0.146 0.000 1.074 33 L CA 1.094 55.968 54.840 0.058 0.000 0.745 33 L CB -0.891 41.136 42.059 -0.054 0.000 0.898 33 L HN 0.517 nan 8.230 nan 0.000 0.433 34 G N -0.150 108.722 108.800 0.119 0.000 2.547 34 G HA2 -0.329 3.631 3.960 0.000 0.000 0.221 34 G HA3 -0.329 3.631 3.960 0.000 0.000 0.221 34 G C 1.307 176.259 174.900 0.088 0.000 1.140 34 G CA 0.997 46.175 45.100 0.131 0.000 0.760 34 G HN 0.271 nan 8.290 nan 0.000 0.583 35 F N 0.431 120.428 119.950 0.078 0.000 2.293 35 F HA 0.196 4.723 4.527 0.000 0.000 0.297 35 F C 2.457 178.258 175.800 0.001 0.000 1.089 35 F CA 1.179 59.189 58.000 0.017 0.000 1.377 35 F CB 0.092 39.095 39.000 0.005 0.000 1.051 35 F HN 0.028 nan 8.300 nan 0.000 0.511 36 K N 0.229 120.757 120.400 0.213 0.000 2.486 36 K HA -0.137 4.183 4.320 0.000 0.000 0.194 36 K C 1.825 178.495 176.600 0.116 0.000 1.033 36 K CA 0.764 57.131 56.287 0.132 0.000 1.004 36 K CB -0.192 32.377 32.500 0.115 0.000 0.798 36 K HN 0.472 nan 8.250 nan 0.000 0.495 37 Y N 0.603 120.900 120.300 -0.004 0.000 2.269 37 Y HA 0.271 4.821 4.550 0.000 0.000 0.294 37 Y C -1.569 174.318 175.900 -0.020 0.000 1.120 37 Y CA -1.055 57.034 58.100 -0.019 0.000 1.159 37 Y CB -1.971 36.470 38.460 -0.031 0.000 1.024 37 Y HN -0.091 nan 8.280 nan 0.000 0.532 38 P HA 0.079 nan 4.420 nan 0.000 0.271 38 P C -0.579 176.649 177.300 -0.120 0.000 1.216 38 P CA -0.119 62.805 63.100 -0.294 0.000 0.771 38 P CB 1.078 32.551 31.700 -0.377 0.000 0.864 39 V N 3.238 123.116 119.914 -0.060 0.000 4.090 39 V HA -0.278 3.842 4.120 0.000 0.000 0.255 39 V C 2.004 178.082 176.094 -0.027 0.000 1.081 39 V CA 1.499 63.781 62.300 -0.030 0.000 1.093 39 V CB -1.925 29.883 31.823 -0.025 0.000 0.664 39 V HN 1.089 nan 8.190 nan 0.000 0.374 40 G N 4.290 113.083 108.800 -0.012 0.000 3.087 40 G HA2 -0.448 3.512 3.960 0.000 0.000 0.316 40 G HA3 -0.448 3.512 3.960 0.000 0.000 0.316 40 G C 0.541 175.435 174.900 -0.010 0.000 0.941 40 G CA 1.188 46.284 45.100 -0.006 0.000 0.798 40 G HN 0.897 nan 8.290 nan 0.000 1.045 41 N N 1.734 120.428 118.700 -0.009 0.000 2.498 41 N HA 0.175 4.915 4.740 0.000 0.000 0.277 41 N C 0.681 176.183 175.510 -0.013 0.000 1.208 41 N CA -0.045 53.000 53.050 -0.009 0.000 1.029 41 N CB -0.026 38.457 38.487 -0.007 0.000 1.403 41 N HN 0.415 nan 8.380 nan 0.000 0.500 42 N N 0.955 119.647 118.700 -0.014 0.000 2.690 42 N HA -0.038 4.702 4.740 0.000 0.000 0.262 42 N C 0.655 176.160 175.510 -0.009 0.000 0.936 42 N CA 0.226 53.267 53.050 -0.017 0.000 0.990 42 N CB 0.305 38.774 38.487 -0.029 0.000 1.677 42 N HN 0.468 nan 8.380 nan 0.000 0.826 43 Q N -0.261 119.537 119.800 -0.003 0.000 2.589 43 Q HA 0.241 4.581 4.340 0.000 0.000 0.216 43 Q C -0.472 175.544 176.000 0.026 0.000 0.774 43 Q CA 0.392 56.204 55.803 0.015 0.000 0.909 43 Q CB 0.581 29.338 28.738 0.031 0.000 1.283 43 Q HN -0.020 nan 8.270 nan 0.000 0.597 44 T N 1.955 116.532 114.554 0.037 0.000 3.414 44 T HA 0.386 4.736 4.350 0.000 0.000 0.304 44 T C 0.376 175.090 174.700 0.023 0.000 1.241 44 T CA 0.296 62.424 62.100 0.047 0.000 1.076 44 T CB 0.870 69.795 68.868 0.095 0.000 1.134 44 T HN 0.399 nan 8.240 nan 0.000 0.759 45 A N 2.963 125.789 122.820 0.010 0.000 1.903 45 A HA 0.333 4.653 4.320 0.000 0.000 0.213 45 A C 0.833 178.418 177.584 0.001 0.000 1.185 45 A CA 0.556 52.595 52.037 0.003 0.000 0.628 45 A CB 0.487 19.485 19.000 -0.003 0.000 0.830 45 A HN 0.528 nan 8.150 nan 0.000 0.446 46 V N 1.722 121.634 119.914 -0.003 0.000 2.614 46 V HA 0.180 4.300 4.120 0.000 0.000 0.281 46 V C -0.597 175.484 176.094 -0.022 0.000 1.031 46 V CA -0.956 61.336 62.300 -0.012 0.000 0.899 46 V CB 1.024 32.833 31.823 -0.023 0.000 1.037 46 V HN 0.739 nan 8.190 nan 0.000 0.456 47 Q N 1.867 121.655 119.800 -0.020 0.000 2.427 47 Q HA 0.015 4.355 4.340 0.000 0.000 0.310 47 Q C -0.230 175.695 176.000 -0.124 0.000 1.167 47 Q CA 0.493 56.256 55.803 -0.065 0.000 0.991 47 Q CB 0.269 28.966 28.738 -0.068 0.000 1.287 47 Q HN 0.801 nan 8.270 nan 0.000 0.443 48 D N 0.941 121.216 120.400 -0.208 0.000 2.713 48 D HA 0.062 4.702 4.640 0.000 0.000 0.229 48 D C -0.226 175.936 176.300 -0.230 0.000 1.136 48 D CA -0.381 53.502 54.000 -0.194 0.000 1.010 48 D CB -0.397 40.303 40.800 -0.167 0.000 1.084 48 D HN 0.678 nan 8.370 nan 0.000 0.495 49 N N 0.118 118.719 118.700 -0.165 0.000 2.338 49 N HA -0.385 4.355 4.740 0.000 0.000 0.193 49 N C 1.587 177.038 175.510 -0.100 0.000 0.880 49 N CA 1.521 54.499 53.050 -0.120 0.000 0.941 49 N CB -0.701 37.744 38.487 -0.070 0.000 1.060 49 N HN 0.323 nan 8.380 nan 0.000 0.781 50 V N 0.251 120.111 119.914 -0.091 0.000 2.380 50 V HA -0.328 3.792 4.120 0.000 0.000 0.251 50 V C 2.086 178.145 176.094 -0.058 0.000 1.063 50 V CA 2.007 64.274 62.300 -0.056 0.000 1.055 50 V CB -0.372 31.425 31.823 -0.043 0.000 0.657 50 V HN 0.324 nan 8.190 nan 0.000 0.455 51 K N -0.784 119.542 120.400 -0.125 0.000 2.026 51 K HA -0.123 4.197 4.320 0.000 0.000 0.208 51 K C 1.885 178.461 176.600 -0.039 0.000 1.048 51 K CA 1.767 57.990 56.287 -0.107 0.000 0.929 51 K CB -0.382 31.930 32.500 -0.313 0.000 0.713 51 K HN 0.466 nan 8.250 nan 0.000 0.439 52 V N 0.174 120.050 119.914 -0.064 0.000 2.295 52 V HA -0.246 3.875 4.120 0.000 0.000 0.246 52 V C 2.220 178.417 176.094 0.171 0.000 1.049 52 V CA 1.916 64.264 62.300 0.080 0.000 1.024 52 V CB -0.515 31.343 31.823 0.058 0.000 0.648 52 V HN 0.283 nan 8.190 nan 0.000 0.447 53 S N -0.447 115.295 115.700 0.070 0.000 2.356 53 S HA -0.122 4.348 4.470 0.000 0.000 0.223 53 S C 1.927 176.556 174.600 0.049 0.000 1.032 53 S CA 1.568 59.802 58.200 0.056 0.000 1.005 53 S CB -0.349 62.879 63.200 0.048 0.000 0.867 53 S HN 0.443 nan 8.310 nan 0.000 0.449 54 L N 0.860 122.108 121.223 0.041 0.000 1.971 54 L HA -0.214 4.126 4.340 0.000 0.000 0.215 54 L C 2.808 179.702 176.870 0.041 0.000 1.072 54 L CA 1.577 56.438 54.840 0.034 0.000 0.758 54 L CB -0.770 41.305 42.059 0.027 0.000 0.889 54 L HN 0.366 nan 8.230 nan 0.000 0.433 55 A N -0.574 122.274 122.820 0.047 0.000 1.908 55 A HA -0.268 4.052 4.320 0.000 0.000 0.218 55 A C 2.089 179.662 177.584 -0.018 0.000 1.181 55 A CA 1.702 53.744 52.037 0.008 0.000 0.627 55 A CB -0.973 18.015 19.000 -0.019 0.000 0.818 55 A HN 0.343 nan 8.150 nan 0.000 0.445 56 F N 0.141 120.017 119.950 -0.123 0.000 2.161 56 F HA -0.104 4.423 4.527 0.000 0.000 0.300 56 F C 2.526 178.249 175.800 -0.129 0.000 1.089 56 F CA 1.578 59.457 58.000 -0.201 0.000 1.282 56 F CB -0.341 38.315 39.000 -0.574 0.000 1.010 56 F HN 0.313 nan 8.300 nan 0.000 0.485 57 G N -1.005 107.814 108.800 0.032 0.000 2.437 57 G HA2 -0.109 3.851 3.960 0.000 0.000 0.212 57 G HA3 -0.109 3.851 3.960 0.000 0.000 0.212 57 G C 1.460 176.389 174.900 0.047 0.000 1.174 57 G CA 0.233 45.356 45.100 0.038 0.000 0.811 57 G HN 0.127 nan 8.290 nan 0.000 0.537 58 L N 2.318 123.564 121.223 0.039 0.000 2.081 58 L HA -0.140 4.200 4.340 0.000 0.000 0.212 58 L C 3.278 180.172 176.870 0.040 0.000 1.080 58 L CA 2.109 56.968 54.840 0.031 0.000 0.754 58 L CB -0.650 41.425 42.059 0.027 0.000 0.893 58 L HN 0.396 nan 8.230 nan 0.000 0.433 59 S N -0.631 115.112 115.700 0.070 0.000 2.351 59 S HA -0.241 4.229 4.470 0.000 0.000 0.220 59 S C 2.071 176.715 174.600 0.073 0.000 1.035 59 S CA 1.569 59.838 58.200 0.116 0.000 1.031 59 S CB -1.055 62.290 63.200 0.243 0.000 0.928 59 S HN 0.372 nan 8.310 nan 0.000 0.433 60 I N 2.825 123.411 120.570 0.028 0.000 2.151 60 I HA -0.262 3.908 4.170 0.000 0.000 0.243 60 I C 3.033 179.108 176.117 -0.070 0.000 1.080 60 I CA 1.383 62.609 61.300 -0.122 0.000 1.339 60 I CB -0.686 37.233 38.000 -0.135 0.000 1.039 60 I HN 0.432 nan 8.210 nan 0.000 0.409 61 A N -0.059 122.744 122.820 -0.027 0.000 1.940 61 A HA -0.218 4.102 4.320 0.000 0.000 0.219 61 A C 2.353 179.926 177.584 -0.019 0.000 1.176 61 A CA 2.535 54.559 52.037 -0.022 0.000 0.631 61 A CB -1.018 17.978 19.000 -0.007 0.000 0.814 61 A HN 0.443 nan 8.150 nan 0.000 0.446 62 T N 0.957 115.507 114.554 -0.007 0.000 2.735 62 T HA -0.046 4.304 4.350 0.000 0.000 0.256 62 T C 1.739 176.434 174.700 -0.008 0.000 1.042 62 T CA 1.356 63.454 62.100 -0.003 0.000 1.147 62 T CB -0.336 68.539 68.868 0.011 0.000 0.865 62 T HN 0.346 nan 8.240 nan 0.000 0.421 63 L N 1.656 122.874 121.223 -0.007 0.000 2.265 63 L HA 0.163 4.503 4.340 0.000 0.000 0.215 63 L C 2.772 179.627 176.870 -0.025 0.000 1.117 63 L CA 1.376 56.210 54.840 -0.011 0.000 0.782 63 L CB -2.425 39.631 42.059 -0.005 0.000 0.914 63 L HN 0.209 nan 8.230 nan 0.000 0.441 64 A N -0.137 122.655 122.820 -0.046 0.000 2.024 64 A HA -0.187 4.133 4.320 0.000 0.000 0.220 64 A C 2.359 179.931 177.584 -0.020 0.000 1.164 64 A CA 1.258 53.264 52.037 -0.052 0.000 0.643 64 A CB -0.254 18.705 19.000 -0.068 0.000 0.806 64 A HN 0.567 nan 8.150 nan 0.000 0.451 65 Q N -0.151 119.640 119.800 -0.015 0.000 2.061 65 Q HA -0.079 4.261 4.340 0.000 0.000 0.195 65 Q C 2.543 178.541 176.000 -0.003 0.000 0.967 65 Q CA 1.635 57.431 55.803 -0.012 0.000 0.829 65 Q CB -0.361 28.363 28.738 -0.024 0.000 0.900 65 Q HN 0.759 nan 8.270 nan 0.000 0.450 66 S N 1.101 116.799 115.700 -0.003 0.000 2.344 66 S HA -0.101 4.369 4.470 0.000 0.000 0.217 66 S C 2.235 176.867 174.600 0.053 0.000 1.033 66 S CA 1.595 59.799 58.200 0.007 0.000 1.017 66 S CB -0.730 62.472 63.200 0.003 0.000 0.941 66 S HN 0.110 nan 8.310 nan 0.000 0.430 67 V N 2.040 121.981 119.914 0.044 0.000 2.535 67 V HA 0.128 4.248 4.120 0.000 0.000 0.246 67 V C 2.612 178.750 176.094 0.073 0.000 1.045 67 V CA 1.313 63.649 62.300 0.060 0.000 1.058 67 V CB -1.525 30.318 31.823 0.034 0.000 0.689 67 V HN 0.623 nan 8.190 nan 0.000 0.461 68 G N -0.974 107.852 108.800 0.044 0.000 2.653 68 G HA2 -0.257 3.703 3.960 0.000 0.000 0.212 68 G HA3 -0.257 3.703 3.960 0.000 0.000 0.212 68 G C 1.346 176.294 174.900 0.079 0.000 1.138 68 G CA 0.766 45.881 45.100 0.024 0.000 0.782 68 G HN 0.668 nan 8.290 nan 0.000 0.535 69 H N -0.272 118.799 119.070 0.002 0.000 2.389 69 H HA 0.070 4.627 4.556 0.000 0.000 0.299 69 H C 1.964 177.309 175.328 0.029 0.000 1.081 69 H CA 1.120 57.175 56.048 0.011 0.000 1.345 69 H CB 0.231 30.001 29.762 0.012 0.000 1.393 69 H HN 0.435 nan 8.280 nan 0.000 0.520 70 I N -0.629 119.938 120.570 -0.005 0.000 3.393 70 I HA -0.126 4.044 4.170 0.000 0.000 0.250 70 I C 2.738 178.894 176.117 0.065 0.000 1.122 70 I CA 0.720 61.995 61.300 -0.042 0.000 1.484 70 I CB -0.307 37.682 38.000 -0.019 0.000 1.468 70 I HN 0.180 nan 8.210 nan 0.000 0.461 71 S N 0.912 116.677 115.700 0.108 0.000 2.368 71 S HA -0.036 4.434 4.470 0.000 0.000 0.225 71 S C 1.750 176.538 174.600 0.314 0.000 1.030 71 S CA 1.480 59.807 58.200 0.212 0.000 0.999 71 S CB -0.228 63.066 63.200 0.156 0.000 0.844 71 S HN 0.686 nan 8.310 nan 0.000 0.459 72 G N 0.483 109.356 108.800 0.121 0.000 2.336 72 G HA2 0.270 4.230 3.960 0.000 0.000 0.194 72 G HA3 0.270 4.230 3.960 0.000 0.000 0.194 72 G C 0.507 175.229 174.900 -0.296 0.000 0.999 72 G CA 0.186 45.231 45.100 -0.091 0.000 0.669 72 G HN 1.768 nan 8.290 nan 0.000 0.482 73 A N -0.589 122.174 122.820 -0.095 0.000 2.475 73 A HA -0.117 4.203 4.320 0.000 0.000 0.295 73 A C 0.817 178.277 177.584 -0.206 0.000 1.457 73 A CA 2.276 54.252 52.037 -0.102 0.000 0.734 73 A CB -2.124 16.812 19.000 -0.107 0.000 1.118 73 A HN 1.455 nan 8.150 nan 0.000 0.400 74 H N 0.560 119.639 119.070 0.015 0.000 2.329 74 H HA 0.326 4.882 4.556 0.000 0.000 0.306 74 H C 1.476 176.778 175.328 -0.044 0.000 1.062 74 H CA 1.095 57.139 56.048 -0.007 0.000 1.364 74 H CB -0.059 29.725 29.762 0.037 0.000 1.409 74 H HN 0.845 nan 8.280 nan 0.000 0.519 75 L N 0.619 121.913 121.223 0.118 0.000 4.111 75 L HA -0.279 4.061 4.340 0.000 0.000 0.428 75 L C -0.320 176.600 176.870 0.084 0.000 1.149 75 L CA 0.565 55.426 54.840 0.034 0.000 0.981 75 L CB -1.640 40.268 42.059 -0.252 0.000 1.914 75 L HN 0.473 nan 8.230 nan 0.000 1.016 76 N N -1.269 117.502 118.700 0.118 0.000 2.655 76 N HA 0.306 5.046 4.740 0.000 0.000 0.277 76 N C -1.997 173.556 175.510 0.071 0.000 1.177 76 N CA -1.529 51.582 53.050 0.102 0.000 0.882 76 N CB 1.763 40.294 38.487 0.073 0.000 1.481 76 N HN -0.351 nan 8.380 nan 0.000 0.547 77 P HA -0.074 nan 4.420 nan 0.000 0.216 77 P C 0.975 178.238 177.300 -0.062 0.000 1.150 77 P CA 1.541 64.647 63.100 0.011 0.000 0.837 77 P CB 0.346 32.066 31.700 0.033 0.000 0.786 78 A N -0.616 122.189 122.820 -0.025 0.000 1.877 78 A HA -0.163 4.157 4.320 0.000 0.000 0.216 78 A C 2.438 179.958 177.584 -0.108 0.000 1.186 78 A CA 1.783 53.772 52.037 -0.081 0.000 0.620 78 A CB -1.715 17.307 19.000 0.036 0.000 0.822 78 A HN 0.109 nan 8.150 nan 0.000 0.443 79 V N 0.017 119.905 119.914 -0.043 0.000 2.332 79 V HA -0.233 3.887 4.120 0.000 0.000 0.248 79 V C 2.663 178.725 176.094 -0.053 0.000 1.055 79 V CA 2.890 65.170 62.300 -0.033 0.000 1.038 79 V CB -0.836 30.994 31.823 0.012 0.000 0.651 79 V HN 0.676 nan 8.190 nan 0.000 0.450 80 T N 0.241 114.755 114.554 -0.068 0.000 2.746 80 T HA -0.176 4.174 4.350 0.000 0.000 0.267 80 T C 1.767 176.352 174.700 -0.191 0.000 1.039 80 T CA 1.746 63.753 62.100 -0.155 0.000 1.142 80 T CB -0.342 68.393 68.868 -0.221 0.000 0.866 80 T HN 0.338 nan 8.240 nan 0.000 0.444 81 L N 1.418 122.505 121.223 -0.226 0.000 2.046 81 L HA 0.080 4.420 4.340 0.000 0.000 0.208 81 L C 2.619 179.356 176.870 -0.222 0.000 1.077 81 L CA 1.883 56.548 54.840 -0.291 0.000 0.747 81 L CB -1.164 40.580 42.059 -0.524 0.000 0.896 81 L HN 0.318 nan 8.230 nan 0.000 0.432 82 G N -0.797 107.893 108.800 -0.184 0.000 2.418 82 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 82 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 82 G C 1.593 176.420 174.900 -0.122 0.000 1.158 82 G CA 0.958 45.976 45.100 -0.138 0.000 0.771 82 G HN 0.415 nan 8.290 nan 0.000 0.545 83 L N -0.016 121.137 121.223 -0.118 0.000 2.191 83 L HA 0.012 4.352 4.340 0.000 0.000 0.212 83 L C 2.760 179.561 176.870 -0.115 0.000 1.103 83 L CA 0.252 55.029 54.840 -0.105 0.000 0.769 83 L CB -0.350 41.658 42.059 -0.084 0.000 0.908 83 L HN 0.197 nan 8.230 nan 0.000 0.438 84 L N -0.027 121.115 121.223 -0.135 0.000 2.042 84 L HA -0.249 4.091 4.340 0.000 0.000 0.210 84 L C 2.482 179.299 176.870 -0.089 0.000 1.076 84 L CA 1.488 56.253 54.840 -0.124 0.000 0.749 84 L CB -0.097 41.879 42.059 -0.139 0.000 0.893 84 L HN 0.294 nan 8.230 nan 0.000 0.432 85 L N -1.468 119.705 121.223 -0.084 0.000 2.072 85 L HA -0.130 4.210 4.340 0.000 0.000 0.205 85 L C 2.547 179.389 176.870 -0.047 0.000 1.079 85 L CA 1.378 56.186 54.840 -0.054 0.000 0.752 85 L CB -0.787 41.243 42.059 -0.050 0.000 0.906 85 L HN 0.341 nan 8.230 nan 0.000 0.436 86 S N -1.369 114.291 115.700 -0.066 0.000 2.559 86 S HA -0.111 4.359 4.470 0.000 0.000 0.212 86 S C 1.962 176.532 174.600 -0.049 0.000 0.994 86 S CA 0.429 58.594 58.200 -0.059 0.000 0.903 86 S CB -0.853 62.303 63.200 -0.074 0.000 0.861 86 S HN 0.371 nan 8.310 nan 0.000 0.601 87 C N 2.086 121.349 119.300 -0.061 0.000 2.430 87 C HA 0.115 4.575 4.460 0.000 0.000 0.288 87 C C 0.301 175.255 174.990 -0.060 0.000 1.448 87 C CA 0.365 59.349 59.018 -0.057 0.000 1.784 87 C CB -1.896 25.806 27.740 -0.063 0.000 1.776 87 C HN 0.609 nan 8.230 nan 0.000 0.547 88 Q N 0.101 119.862 119.800 -0.066 0.000 2.453 88 Q HA -0.174 4.166 4.340 0.000 0.000 0.350 88 Q C 0.196 176.142 176.000 -0.089 0.000 1.447 88 Q CA 0.590 56.353 55.803 -0.066 0.000 0.968 88 Q CB -1.627 27.084 28.738 -0.044 0.000 1.175 88 Q HN 0.638 nan 8.270 nan 0.000 0.354 89 I N -0.268 120.226 120.570 -0.126 0.000 3.607 89 I HA 0.005 4.175 4.170 0.000 0.000 0.303 89 I C 1.017 177.035 176.117 -0.166 0.000 1.261 89 I CA 0.339 61.525 61.300 -0.189 0.000 1.215 89 I CB -1.559 36.264 38.000 -0.295 0.000 1.043 89 I HN 0.523 nan 8.210 nan 0.000 0.465 90 S N 0.603 116.241 115.700 -0.102 0.000 3.223 90 S HA -0.179 4.291 4.470 0.000 0.000 0.856 90 S C 1.200 175.781 174.600 -0.032 0.000 1.073 90 S CA -0.118 58.046 58.200 -0.060 0.000 1.177 90 S CB -0.159 63.002 63.200 -0.066 0.000 0.847 90 S HN 0.328 nan 8.310 nan 0.000 0.266 91 I N 5.098 125.673 120.570 0.008 0.000 2.113 91 I HA -0.154 4.016 4.170 0.000 0.000 0.242 91 I C 1.920 178.085 176.117 0.080 0.000 1.057 91 I CA 2.518 63.839 61.300 0.036 0.000 1.314 91 I CB -0.578 37.459 38.000 0.061 0.000 1.022 91 I HN 0.762 nan 8.210 nan 0.000 0.408 92 F N 0.970 120.913 119.950 -0.011 0.000 2.293 92 F HA -0.023 4.504 4.527 0.000 0.000 0.297 92 F C 2.609 178.462 175.800 0.089 0.000 1.089 92 F CA 1.180 59.200 58.000 0.033 0.000 1.377 92 F CB -0.236 38.787 39.000 0.038 0.000 1.051 92 F HN -0.160 nan 8.300 nan 0.000 0.511 93 R N 0.052 120.584 120.500 0.055 0.000 2.073 93 R HA -0.146 4.194 4.340 0.000 0.000 0.234 93 R C 2.469 178.778 176.300 0.014 0.000 1.134 93 R CA 1.246 57.416 56.100 0.116 0.000 0.952 93 R CB -0.886 29.424 30.300 0.017 0.000 0.850 93 R HN 0.366 nan 8.270 nan 0.000 0.433 94 A N 1.571 124.311 122.820 -0.132 0.000 1.892 94 A HA -0.190 4.130 4.320 0.000 0.000 0.218 94 A C 2.225 179.751 177.584 -0.098 0.000 1.188 94 A CA 1.476 53.416 52.037 -0.160 0.000 0.631 94 A CB -0.742 18.162 19.000 -0.160 0.000 0.822 94 A HN 0.207 nan 8.150 nan 0.000 0.447 95 L N -1.774 119.360 121.223 -0.150 0.000 1.989 95 L HA -0.223 4.117 4.340 0.000 0.000 0.211 95 L C 2.845 179.608 176.870 -0.178 0.000 1.071 95 L CA 2.107 56.853 54.840 -0.157 0.000 0.749 95 L CB -0.690 41.245 42.059 -0.206 0.000 0.890 95 L HN 0.475 nan 8.230 nan 0.000 0.431 96 M N -1.272 118.132 119.600 -0.326 0.000 2.117 96 M HA -0.224 4.256 4.480 0.000 0.000 0.262 96 M C 2.418 178.616 176.300 -0.169 0.000 1.065 96 M CA 1.810 56.917 55.300 -0.322 0.000 1.114 96 M CB -0.168 32.105 32.600 -0.545 0.000 1.361 96 M HN 0.050 nan 8.290 nan 0.000 0.408 97 Y N 0.434 120.603 120.300 -0.219 0.000 2.128 97 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 97 Y C 2.067 177.917 175.900 -0.084 0.000 1.154 97 Y CA 2.231 60.241 58.100 -0.151 0.000 1.149 97 Y CB -0.490 37.854 38.460 -0.193 0.000 0.976 97 Y HN 0.229 nan 8.280 nan 0.000 0.505 98 I N -0.567 120.054 120.570 0.086 0.000 2.286 98 I HA -0.329 3.841 4.170 0.000 0.000 0.248 98 I C 2.098 178.271 176.117 0.094 0.000 1.115 98 I CA 1.327 62.675 61.300 0.081 0.000 1.392 98 I CB -0.469 37.567 38.000 0.060 0.000 1.065 98 I HN 0.205 nan 8.210 nan 0.000 0.418 99 I N 0.878 121.474 120.570 0.042 0.000 2.163 99 I HA -0.301 3.869 4.170 0.000 0.000 0.243 99 I C 2.828 178.979 176.117 0.056 0.000 1.085 99 I CA 1.511 62.837 61.300 0.044 0.000 1.347 99 I CB -0.579 37.408 38.000 -0.021 0.000 1.044 99 I HN 0.189 nan 8.210 nan 0.000 0.408 100 A N 0.133 122.959 122.820 0.009 0.000 1.898 100 A HA -0.237 4.083 4.320 0.000 0.000 0.216 100 A C 2.245 179.945 177.584 0.193 0.000 1.181 100 A CA 1.520 53.589 52.037 0.054 0.000 0.620 100 A CB -0.568 18.410 19.000 -0.037 0.000 0.819 100 A HN 0.438 nan 8.150 nan 0.000 0.442 101 Q N -1.102 118.796 119.800 0.163 0.000 2.079 101 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 101 Q C 2.268 178.420 176.000 0.253 0.000 0.974 101 Q CA 1.755 57.681 55.803 0.204 0.000 0.840 101 Q CB -0.441 28.405 28.738 0.179 0.000 0.898 101 Q HN 0.747 nan 8.270 nan 0.000 0.430 102 C N -0.840 118.614 119.300 0.257 0.000 2.436 102 C HA -0.095 4.365 4.460 0.000 0.000 0.277 102 C C 2.636 177.833 174.990 0.346 0.000 1.241 102 C CA 0.643 59.865 59.018 0.340 0.000 1.721 102 C CB -0.883 27.061 27.740 0.340 0.000 2.043 102 C HN 0.446 nan 8.230 nan 0.000 0.472 103 V N 1.406 121.489 119.914 0.281 0.000 2.407 103 V HA -0.048 4.072 4.120 0.000 0.000 0.248 103 V C 2.354 178.647 176.094 0.331 0.000 1.055 103 V CA 2.508 64.961 62.300 0.254 0.000 1.049 103 V CB -1.048 30.860 31.823 0.141 0.000 0.662 103 V HN 0.602 nan 8.190 nan 0.000 0.455 104 G N -0.661 108.399 108.800 0.433 0.000 2.446 104 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 104 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 104 G C 1.804 176.828 174.900 0.208 0.000 1.168 104 G CA 1.044 46.374 45.100 0.382 0.000 0.771 104 G HN 0.756 nan 8.290 nan 0.000 0.551 105 A N 0.877 123.832 122.820 0.225 0.000 1.948 105 A HA -0.066 4.254 4.320 0.000 0.000 0.220 105 A C 2.399 180.069 177.584 0.144 0.000 1.177 105 A CA 1.514 53.664 52.037 0.188 0.000 0.636 105 A CB -0.398 18.750 19.000 0.247 0.000 0.815 105 A HN 0.427 nan 8.150 nan 0.000 0.449 106 I N -0.222 120.439 120.570 0.153 0.000 2.208 106 I HA -0.237 3.933 4.170 0.000 0.000 0.245 106 I C 2.261 178.428 176.117 0.084 0.000 1.097 106 I CA 1.371 62.724 61.300 0.089 0.000 1.363 106 I CB -0.451 37.598 38.000 0.081 0.000 1.051 106 I HN 0.181 nan 8.210 nan 0.000 0.413 107 V N 1.093 121.078 119.914 0.118 0.000 2.407 107 V HA -0.260 3.860 4.120 0.000 0.000 0.248 107 V C 2.755 178.881 176.094 0.054 0.000 1.055 107 V CA 1.768 64.123 62.300 0.092 0.000 1.049 107 V CB -1.266 30.632 31.823 0.125 0.000 0.662 107 V HN 0.478 nan 8.190 nan 0.000 0.455 108 A N 1.253 124.110 122.820 0.062 0.000 1.851 108 A HA -0.249 4.071 4.320 0.000 0.000 0.216 108 A C 2.478 180.139 177.584 0.128 0.000 1.195 108 A CA 2.877 54.968 52.037 0.090 0.000 0.622 108 A CB -1.253 17.800 19.000 0.089 0.000 0.831 108 A HN 0.559 nan 8.150 nan 0.000 0.444 109 T N 0.204 114.807 114.554 0.083 0.000 2.746 109 T HA 0.016 4.366 4.350 0.000 0.000 0.267 109 T C 2.142 176.877 174.700 0.057 0.000 1.039 109 T CA 1.652 63.788 62.100 0.061 0.000 1.142 109 T CB -0.731 68.158 68.868 0.035 0.000 0.866 109 T HN 0.633 nan 8.240 nan 0.000 0.444 110 A N 1.401 124.250 122.820 0.048 0.000 1.873 110 A HA -0.083 4.237 4.320 0.000 0.000 0.218 110 A C 2.356 179.964 177.584 0.040 0.000 1.193 110 A CA 1.644 53.703 52.037 0.036 0.000 0.629 110 A CB -1.025 17.995 19.000 0.034 0.000 0.826 110 A HN 0.499 nan 8.150 nan 0.000 0.447 111 I N -1.264 119.334 120.570 0.046 0.000 2.394 111 I HA -0.185 3.985 4.170 0.000 0.000 0.251 111 I C 2.144 178.325 176.117 0.106 0.000 1.136 111 I CA 0.879 62.199 61.300 0.033 0.000 1.425 111 I CB 0.051 38.020 38.000 -0.052 0.000 1.079 111 I HN 0.349 nan 8.210 nan 0.000 0.425 112 L N -0.265 121.063 121.223 0.176 0.000 2.291 112 L HA -0.079 4.261 4.340 0.000 0.000 0.214 112 L C 2.472 179.370 176.870 0.047 0.000 1.120 112 L CA 1.443 56.383 54.840 0.168 0.000 0.799 112 L CB -0.593 41.524 42.059 0.096 0.000 0.925 112 L HN 0.100 nan 8.230 nan 0.000 0.446 113 S N -0.119 115.600 115.700 0.033 0.000 2.402 113 S HA -0.130 4.340 4.470 0.000 0.000 0.233 113 S C 1.471 176.069 174.600 -0.005 0.000 1.030 113 S CA 1.013 59.216 58.200 0.006 0.000 1.003 113 S CB -0.865 62.340 63.200 0.009 0.000 0.813 113 S HN 0.622 nan 8.310 nan 0.000 0.477 114 G N 0.986 109.789 108.800 0.005 0.000 3.180 114 G HA2 0.345 4.305 3.960 0.000 0.000 0.252 114 G HA3 0.345 4.305 3.960 0.000 0.000 0.252 114 G C 0.284 175.169 174.900 -0.025 0.000 0.871 114 G CA -0.084 45.012 45.100 -0.007 0.000 1.979 114 G HN 0.193 nan 8.290 nan 0.000 0.624 115 I N -0.169 120.373 120.570 -0.048 0.000 4.761 115 I HA 0.390 4.560 4.170 0.000 0.000 0.247 115 I C 1.195 177.264 176.117 -0.081 0.000 0.760 115 I CA 0.350 61.593 61.300 -0.094 0.000 2.578 115 I CB -0.002 37.906 38.000 -0.154 0.000 1.478 115 I HN 0.239 nan 8.210 nan 0.000 0.507 116 T N -0.414 114.092 114.554 -0.081 0.000 2.838 116 T HA 0.697 5.047 4.350 0.000 0.000 0.292 116 T C -0.601 174.084 174.700 -0.025 0.000 1.113 116 T CA -0.645 61.430 62.100 -0.041 0.000 1.008 116 T CB 1.970 70.825 68.868 -0.022 0.000 1.259 116 T HN 0.382 nan 8.240 nan 0.000 0.520 117 S N -0.295 115.400 115.700 -0.008 0.000 2.500 117 S HA 0.801 5.272 4.470 0.000 0.000 0.301 117 S C -0.017 174.584 174.600 0.002 0.000 1.092 117 S CA -0.697 57.499 58.200 -0.007 0.000 1.030 117 S CB 1.910 65.105 63.200 -0.009 0.000 1.031 117 S HN 0.746 nan 8.310 nan 0.000 0.483 118 S N 1.299 116.998 115.700 -0.000 0.000 3.984 118 S HA 0.368 4.838 4.470 0.000 0.000 0.221 118 S C -0.760 173.837 174.600 -0.005 0.000 1.149 118 S CA -0.342 57.860 58.200 0.003 0.000 0.950 118 S CB 0.108 63.316 63.200 0.013 0.000 1.216 118 S HN 0.705 nan 8.310 nan 0.000 0.547 119 L N 4.124 125.340 121.223 -0.011 0.000 2.404 119 L HA 0.554 4.894 4.340 0.000 0.000 0.272 119 L C -1.406 175.447 176.870 -0.029 0.000 0.980 119 L CA -0.081 54.747 54.840 -0.019 0.000 0.836 119 L CB 1.365 43.412 42.059 -0.020 0.000 1.238 119 L HN 0.425 nan 8.230 nan 0.000 0.408 120 T N 0.985 115.519 114.554 -0.033 0.000 2.801 120 T HA 0.748 5.098 4.350 0.000 0.000 0.306 120 T C 0.588 175.254 174.700 -0.056 0.000 1.020 120 T CA 0.226 62.299 62.100 -0.044 0.000 0.948 120 T CB 1.618 70.462 68.868 -0.040 0.000 0.962 120 T HN 0.952 nan 8.240 nan 0.000 0.465 121 G N 4.322 113.078 108.800 -0.074 0.000 4.386 121 G HA2 -0.090 3.871 3.960 0.000 0.000 0.185 121 G HA3 -0.090 3.871 3.960 0.000 0.000 0.185 121 G C 0.105 174.925 174.900 -0.134 0.000 1.725 121 G CA -0.569 44.474 45.100 -0.095 0.000 0.941 121 G HN 0.630 nan 8.290 nan 0.000 0.315 122 N N 1.413 120.045 118.700 -0.115 0.000 2.327 122 N HA 0.333 5.073 4.740 0.000 0.000 0.285 122 N C 0.830 176.271 175.510 -0.116 0.000 1.299 122 N CA 0.691 53.661 53.050 -0.134 0.000 0.944 122 N CB -0.175 38.258 38.487 -0.090 0.000 1.067 122 N HN 0.551 nan 8.380 nan 0.000 0.514 123 S N 0.422 116.066 115.700 -0.092 0.000 2.671 123 S HA 0.087 4.557 4.470 0.000 0.000 0.331 123 S C 1.011 175.586 174.600 -0.042 0.000 1.182 123 S CA -0.318 57.845 58.200 -0.061 0.000 1.276 123 S CB -0.473 62.700 63.200 -0.044 0.000 1.360 123 S HN 0.458 nan 8.310 nan 0.000 0.563 124 L N 3.050 124.250 121.223 -0.039 0.000 2.546 124 L HA 0.407 4.747 4.340 0.000 0.000 0.185 124 L C 2.115 178.975 176.870 -0.016 0.000 1.247 124 L CA 0.844 55.669 54.840 -0.026 0.000 0.848 124 L CB -0.567 41.474 42.059 -0.031 0.000 1.133 124 L HN 0.714 nan 8.230 nan 0.000 0.504 125 G N 0.019 108.812 108.800 -0.013 0.000 2.796 125 G HA2 0.044 4.004 3.960 0.000 0.000 0.210 125 G HA3 0.044 4.004 3.960 0.000 0.000 0.210 125 G C 0.552 175.457 174.900 0.008 0.000 1.146 125 G CA -0.284 44.814 45.100 -0.003 0.000 0.779 125 G HN 0.225 nan 8.290 nan 0.000 0.535 126 R N 1.307 121.809 120.500 0.004 0.000 2.643 126 R HA 0.251 4.591 4.340 0.000 0.000 0.272 126 R C -0.691 175.576 176.300 -0.054 0.000 0.995 126 R CA -0.721 55.380 56.100 0.003 0.000 1.032 126 R CB 0.299 30.636 30.300 0.062 0.000 1.126 126 R HN 0.121 nan 8.270 nan 0.000 0.505 127 N N 1.052 119.652 118.700 -0.166 0.000 2.515 127 N HA 0.323 5.063 4.740 0.000 0.000 0.279 127 N C -0.913 174.425 175.510 -0.286 0.000 1.164 127 N CA -0.251 52.607 53.050 -0.320 0.000 0.982 127 N CB 1.267 39.410 38.487 -0.572 0.000 1.170 127 N HN 0.680 nan 8.380 nan 0.000 0.474 128 D N -0.494 119.869 120.400 -0.060 0.000 2.713 128 D HA 0.354 4.995 4.640 0.000 0.000 0.306 128 D C -1.269 175.203 176.300 0.286 0.000 1.299 128 D CA -0.463 53.752 54.000 0.358 0.000 0.823 128 D CB 1.513 42.466 40.800 0.255 0.000 1.353 128 D HN 0.187 nan 8.370 nan 0.000 0.447 129 L N 1.037 122.429 121.223 0.281 0.000 2.307 129 L HA 0.735 5.075 4.340 0.000 0.000 0.282 129 L C 0.454 177.376 176.870 0.087 0.000 1.051 129 L CA -0.715 54.217 54.840 0.154 0.000 0.804 129 L CB 0.344 42.471 42.059 0.113 0.000 1.197 129 L HN 0.490 nan 8.230 nan 0.000 0.431 130 A N 2.044 124.884 122.820 0.034 0.000 2.340 130 A HA 0.681 5.001 4.320 0.000 0.000 0.331 130 A C 0.225 177.806 177.584 -0.006 0.000 1.140 130 A CA -0.237 51.803 52.037 0.005 0.000 0.801 130 A CB 0.629 19.611 19.000 -0.029 0.000 1.234 130 A HN 0.904 nan 8.150 nan 0.000 0.469 131 D N 0.673 121.074 120.400 0.001 0.000 3.740 131 D HA -0.256 4.384 4.640 0.000 0.000 0.147 131 D C 1.152 177.458 176.300 0.009 0.000 0.885 131 D CA 2.803 56.803 54.000 -0.000 0.000 1.051 131 D CB -0.843 39.946 40.800 -0.017 0.000 0.480 131 D HN 1.039 nan 8.370 nan 0.000 0.469 132 G N -0.419 108.382 108.800 0.003 0.000 3.455 132 G HA2 0.384 4.344 3.960 0.000 0.000 0.250 132 G HA3 0.384 4.344 3.960 0.000 0.000 0.250 132 G C -0.527 174.389 174.900 0.027 0.000 1.071 132 G CA -0.136 44.973 45.100 0.015 0.000 1.812 132 G HN 0.275 nan 8.290 nan 0.000 0.643 133 V N 1.354 121.287 119.914 0.032 0.000 2.289 133 V HA 0.158 4.278 4.120 0.000 0.000 0.272 133 V C 0.050 176.170 176.094 0.043 0.000 1.026 133 V CA -1.486 60.846 62.300 0.053 0.000 0.807 133 V CB 0.617 32.479 31.823 0.065 0.000 1.044 133 V HN 0.419 nan 8.190 nan 0.000 0.443 134 N N 2.557 121.281 118.700 0.040 0.000 2.479 134 N HA 0.041 4.781 4.740 0.000 0.000 0.257 134 N C 1.490 177.008 175.510 0.013 0.000 1.232 134 N CA 0.781 53.850 53.050 0.032 0.000 0.920 134 N CB 1.405 39.914 38.487 0.038 0.000 1.105 134 N HN 0.486 nan 8.380 nan 0.000 0.444 135 S N 1.846 117.545 115.700 -0.001 0.000 2.389 135 S HA -0.212 4.258 4.470 0.000 0.000 0.231 135 S C 1.816 176.377 174.600 -0.065 0.000 1.052 135 S CA 1.613 59.769 58.200 -0.074 0.000 1.053 135 S CB -0.974 62.232 63.200 0.009 0.000 0.886 135 S HN 0.795 nan 8.310 nan 0.000 0.456 136 G N 0.900 109.716 108.800 0.026 0.000 2.421 136 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 136 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 136 G C 1.365 176.270 174.900 0.008 0.000 1.171 136 G CA 0.868 45.992 45.100 0.040 0.000 0.775 136 G HN 0.510 nan 8.290 nan 0.000 0.543 137 Q N -0.129 119.680 119.800 0.015 0.000 2.061 137 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 137 Q C 2.851 178.857 176.000 0.010 0.000 0.984 137 Q CA 1.311 57.128 55.803 0.022 0.000 0.846 137 Q CB -0.468 28.299 28.738 0.049 0.000 0.902 137 Q HN 0.457 nan 8.270 nan 0.000 0.421 138 G N 0.545 109.341 108.800 -0.006 0.000 2.432 138 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 138 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 138 G C 1.321 176.182 174.900 -0.065 0.000 1.135 138 G CA 0.541 45.632 45.100 -0.014 0.000 0.767 138 G HN 0.207 nan 8.290 nan 0.000 0.550 139 L N 1.433 122.590 121.223 -0.110 0.000 2.017 139 L HA 0.123 4.463 4.340 0.000 0.000 0.208 139 L C 2.920 179.765 176.870 -0.043 0.000 1.073 139 L CA 2.246 57.024 54.840 -0.103 0.000 0.745 139 L CB -0.981 41.035 42.059 -0.072 0.000 0.894 139 L HN 0.185 nan 8.230 nan 0.000 0.432 140 G N -0.472 108.311 108.800 -0.028 0.000 2.440 140 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 140 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 140 G C 1.620 176.490 174.900 -0.049 0.000 1.154 140 G CA 1.189 46.273 45.100 -0.027 0.000 0.767 140 G HN 0.471 nan 8.290 nan 0.000 0.552 141 I N 0.538 121.068 120.570 -0.068 0.000 2.091 141 I HA -0.186 3.984 4.170 0.000 0.000 0.239 141 I C 2.776 178.848 176.117 -0.075 0.000 1.061 141 I CA 1.381 62.617 61.300 -0.106 0.000 1.317 141 I CB -0.276 37.657 38.000 -0.113 0.000 1.031 141 I HN 0.126 nan 8.210 nan 0.000 0.401 142 E N 0.689 120.866 120.200 -0.039 0.000 2.110 142 E HA -0.177 4.173 4.350 0.000 0.000 0.193 142 E C 2.333 178.918 176.600 -0.024 0.000 0.988 142 E CA 1.118 57.504 56.400 -0.024 0.000 0.804 142 E CB -0.111 29.596 29.700 0.011 0.000 0.745 142 E HN 0.457 nan 8.360 nan 0.000 0.458 143 I N 0.997 121.556 120.570 -0.019 0.000 2.127 143 I HA -0.268 3.902 4.170 0.000 0.000 0.241 143 I C 2.589 178.695 176.117 -0.018 0.000 1.075 143 I CA 1.116 62.413 61.300 -0.005 0.000 1.334 143 I CB -0.857 37.143 38.000 0.001 0.000 1.040 143 I HN 0.085 nan 8.210 nan 0.000 0.405 144 I N 0.632 121.181 120.570 -0.035 0.000 2.252 144 I HA -0.187 3.983 4.170 0.000 0.000 0.245 144 I C 2.629 178.716 176.117 -0.050 0.000 1.102 144 I CA 1.490 62.764 61.300 -0.043 0.000 1.385 144 I CB -0.503 37.461 38.000 -0.060 0.000 1.064 144 I HN 0.204 nan 8.210 nan 0.000 0.414 145 G N -0.237 108.525 108.800 -0.064 0.000 2.491 145 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 145 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 145 G C 1.591 176.458 174.900 -0.054 0.000 1.180 145 G CA 1.654 46.710 45.100 -0.075 0.000 0.774 145 G HN 0.354 nan 8.290 nan 0.000 0.562 146 T N 1.070 115.601 114.554 -0.039 0.000 2.821 146 T HA -0.069 4.281 4.350 0.000 0.000 0.267 146 T C 2.314 176.997 174.700 -0.029 0.000 1.046 146 T CA 1.023 63.107 62.100 -0.026 0.000 1.139 146 T CB -0.218 68.645 68.868 -0.009 0.000 0.871 146 T HN 0.229 nan 8.240 nan 0.000 0.454 147 L N 0.896 122.102 121.223 -0.027 0.000 2.043 147 L HA -0.236 4.104 4.340 0.000 0.000 0.212 147 L C 2.663 179.512 176.870 -0.036 0.000 1.075 147 L CA 1.869 56.693 54.840 -0.028 0.000 0.752 147 L CB -0.394 41.654 42.059 -0.019 0.000 0.891 147 L HN 0.205 nan 8.230 nan 0.000 0.432 148 Q N -0.121 119.658 119.800 -0.035 0.000 1.993 148 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 148 Q C 2.150 178.126 176.000 -0.040 0.000 0.984 148 Q CA 2.434 58.216 55.803 -0.035 0.000 0.837 148 Q CB -0.566 28.153 28.738 -0.032 0.000 0.902 148 Q HN 0.558 nan 8.270 nan 0.000 0.423 149 L N -0.109 121.093 121.223 -0.034 0.000 2.013 149 L HA -0.152 4.189 4.340 0.000 0.000 0.212 149 L C 2.128 178.964 176.870 -0.056 0.000 1.073 149 L CA 1.912 56.733 54.840 -0.031 0.000 0.753 149 L CB -0.920 41.132 42.059 -0.013 0.000 0.890 149 L HN 0.232 nan 8.230 nan 0.000 0.432 150 V N -0.540 119.336 119.914 -0.065 0.000 2.343 150 V HA -0.271 3.849 4.120 0.000 0.000 0.247 150 V C 2.596 178.605 176.094 -0.141 0.000 1.051 150 V CA 1.690 63.934 62.300 -0.093 0.000 1.036 150 V CB -0.799 30.973 31.823 -0.086 0.000 0.654 150 V HN 0.501 nan 8.190 nan 0.000 0.451 151 L N 0.570 121.717 121.223 -0.128 0.000 2.012 151 L HA -0.209 4.131 4.340 0.000 0.000 0.210 151 L C 2.554 179.303 176.870 -0.201 0.000 1.073 151 L CA 2.499 57.236 54.840 -0.171 0.000 0.748 151 L CB -0.807 41.200 42.059 -0.086 0.000 0.891 151 L HN 0.542 nan 8.230 nan 0.000 0.431 152 C N -2.793 116.432 119.300 -0.126 0.000 2.429 152 C HA -0.093 4.367 4.460 0.000 0.000 0.277 152 C C 2.615 177.527 174.990 -0.131 0.000 1.262 152 C CA 0.409 59.364 59.018 -0.106 0.000 1.733 152 C CB -1.511 26.192 27.740 -0.062 0.000 2.010 152 C HN 0.418 nan 8.230 nan 0.000 0.483 153 V N 1.515 121.350 119.914 -0.133 0.000 2.295 153 V HA -0.224 3.896 4.120 0.000 0.000 0.246 153 V C 2.592 178.584 176.094 -0.169 0.000 1.049 153 V CA 2.006 64.228 62.300 -0.130 0.000 1.024 153 V CB -0.745 31.012 31.823 -0.109 0.000 0.648 153 V HN 0.559 nan 8.190 nan 0.000 0.447 154 L N -0.104 120.967 121.223 -0.254 0.000 2.141 154 L HA -0.128 4.212 4.340 0.000 0.000 0.209 154 L C 2.694 179.335 176.870 -0.382 0.000 1.094 154 L CA 1.323 55.957 54.840 -0.344 0.000 0.763 154 L CB -0.694 41.044 42.059 -0.536 0.000 0.908 154 L HN 0.378 nan 8.230 nan 0.000 0.437 155 A N -0.342 122.244 122.820 -0.390 0.000 1.902 155 A HA -0.186 4.134 4.320 0.000 0.000 0.217 155 A C 2.305 179.832 177.584 -0.094 0.000 1.181 155 A CA 2.209 54.110 52.037 -0.226 0.000 0.623 155 A CB -0.843 18.065 19.000 -0.154 0.000 0.818 155 A HN 0.380 nan 8.150 nan 0.000 0.443 156 T N 0.527 115.023 114.554 -0.097 0.000 2.881 156 T HA -0.078 4.272 4.350 0.000 0.000 0.270 156 T C 1.441 176.114 174.700 -0.045 0.000 1.068 156 T CA 1.639 63.703 62.100 -0.059 0.000 1.131 156 T CB -0.600 68.230 68.868 -0.063 0.000 0.871 156 T HN 0.717 nan 8.240 nan 0.000 0.479 157 T N 0.215 114.735 114.554 -0.056 0.000 3.332 157 T HA 0.348 4.698 4.350 0.000 0.000 0.246 157 T C -0.299 174.398 174.700 -0.005 0.000 0.943 157 T CA -0.532 61.548 62.100 -0.034 0.000 0.922 157 T CB 0.050 68.891 68.868 -0.045 0.000 1.086 157 T HN 0.139 nan 8.240 nan 0.000 0.590 158 D N 0.376 120.781 120.400 0.009 0.000 2.653 158 D HA 0.299 4.939 4.640 0.000 0.000 0.258 158 D C -0.765 175.554 176.300 0.031 0.000 1.252 158 D CA -0.730 53.291 54.000 0.036 0.000 0.777 158 D CB 1.853 42.708 40.800 0.092 0.000 1.339 158 D HN 0.055 nan 8.370 nan 0.000 0.422 159 R N 0.637 121.156 120.500 0.031 0.000 2.734 159 R HA 0.465 4.805 4.340 0.000 0.000 0.266 159 R C 0.109 176.426 176.300 0.028 0.000 1.044 159 R CA 0.269 56.383 56.100 0.022 0.000 1.128 159 R CB 0.350 30.660 30.300 0.017 0.000 1.010 159 R HN 0.201 nan 8.270 nan 0.000 0.461 160 R N 1.379 121.891 120.500 0.020 0.000 3.039 160 R HA 0.141 4.481 4.340 0.000 0.000 0.264 160 R C -0.319 175.990 176.300 0.015 0.000 1.708 160 R CA -0.328 55.786 56.100 0.022 0.000 1.134 160 R CB 0.231 30.545 30.300 0.024 0.000 1.386 160 R HN 0.798 nan 8.270 nan 0.000 0.477 161 R N 1.043 121.551 120.500 0.013 0.000 3.772 161 R HA -0.309 4.031 4.340 0.000 0.000 0.480 161 R C -0.493 175.811 176.300 0.007 0.000 0.241 161 R CA 2.027 58.132 56.100 0.009 0.000 1.508 161 R CB -0.472 29.833 30.300 0.009 0.000 0.956 161 R HN 0.545 nan 8.270 nan 0.000 0.583 162 R N 1.810 122.314 120.500 0.006 0.000 2.325 162 R HA 0.005 4.345 4.340 0.000 0.000 0.323 162 R C -0.835 175.468 176.300 0.005 0.000 1.177 162 R CA -0.005 56.097 56.100 0.005 0.000 1.018 162 R CB -0.164 30.138 30.300 0.004 0.000 1.070 162 R HN 0.334 nan 8.270 nan 0.000 0.495 163 D N 3.520 123.923 120.400 0.005 0.000 2.667 163 D HA -0.161 4.479 4.640 0.000 0.000 0.226 163 D C 1.118 177.420 176.300 0.003 0.000 1.137 163 D CA 0.205 54.208 54.000 0.005 0.000 0.855 163 D CB 0.816 41.619 40.800 0.005 0.000 1.194 163 D HN 0.471 nan 8.370 nan 0.000 0.492 164 L N 2.940 124.163 121.223 0.001 0.000 2.483 164 L HA -0.170 4.170 4.340 0.000 0.000 0.224 164 L C 2.281 179.150 176.870 -0.001 0.000 1.135 164 L CA 1.844 56.683 54.840 -0.001 0.000 0.790 164 L CB -1.129 40.927 42.059 -0.005 0.000 0.911 164 L HN 0.853 nan 8.230 nan 0.000 0.445 165 G N -1.594 107.206 108.800 -0.000 0.000 4.655 165 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 165 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 165 G C 1.044 175.944 174.900 -0.001 0.000 1.403 165 G CA 0.204 45.304 45.100 -0.000 0.000 0.931 165 G HN 0.944 nan 8.290 nan 0.000 0.654 166 G N -1.501 107.298 108.800 -0.002 0.000 4.276 166 G HA2 0.389 4.349 3.960 0.000 0.000 0.178 166 G HA3 0.389 4.349 3.960 0.000 0.000 0.178 166 G C 0.862 175.759 174.900 -0.006 0.000 0.785 166 G CA 1.046 46.144 45.100 -0.003 0.000 0.853 166 G HN 1.920 nan 8.290 nan 0.000 0.428 167 S N 1.504 117.200 115.700 -0.006 0.000 3.305 167 S HA 0.543 5.013 4.470 0.000 0.000 0.248 167 S C 1.898 176.491 174.600 -0.012 0.000 1.288 167 S CA 0.894 59.089 58.200 -0.008 0.000 1.249 167 S CB 0.595 63.791 63.200 -0.006 0.000 1.116 167 S HN 0.959 nan 8.310 nan 0.000 0.465 168 A N 2.969 125.781 122.820 -0.014 0.000 1.892 168 A HA -0.007 4.313 4.320 0.000 0.000 0.218 168 A C -0.056 177.512 177.584 -0.027 0.000 1.188 168 A CA 1.374 53.399 52.037 -0.021 0.000 0.631 168 A CB -1.825 17.163 19.000 -0.021 0.000 0.822 168 A HN 0.574 nan 8.150 nan 0.000 0.447 169 P HA -0.113 nan 4.420 nan 0.000 0.217 169 P C 1.638 178.922 177.300 -0.026 0.000 1.150 169 P CA 0.803 63.883 63.100 -0.032 0.000 0.832 169 P CB -0.066 31.618 31.700 -0.028 0.000 0.787 170 L N -0.360 120.853 121.223 -0.017 0.000 2.056 170 L HA -0.052 4.289 4.340 0.000 0.000 0.207 170 L C 2.197 179.062 176.870 -0.009 0.000 1.078 170 L CA 1.927 56.761 54.840 -0.010 0.000 0.749 170 L CB -1.503 40.552 42.059 -0.007 0.000 0.901 170 L HN -0.129 nan 8.230 nan 0.000 0.433 171 A N -0.049 122.763 122.820 -0.013 0.000 1.877 171 A HA -0.180 4.140 4.320 0.000 0.000 0.216 171 A C 2.247 179.822 177.584 -0.015 0.000 1.186 171 A CA 2.148 54.178 52.037 -0.013 0.000 0.620 171 A CB -0.904 18.086 19.000 -0.016 0.000 0.822 171 A HN 0.505 nan 8.150 nan 0.000 0.443 172 I N -0.260 120.295 120.570 -0.025 0.000 2.179 172 I HA -0.206 3.964 4.170 0.000 0.000 0.242 172 I C 2.704 178.813 176.117 -0.014 0.000 1.088 172 I CA 1.217 62.499 61.300 -0.030 0.000 1.357 172 I CB -0.773 37.197 38.000 -0.051 0.000 1.051 172 I HN 0.392 nan 8.210 nan 0.000 0.409 173 G N 1.114 109.907 108.800 -0.012 0.000 2.422 173 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 173 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 173 G C 1.658 176.572 174.900 0.023 0.000 1.146 173 G CA 0.202 45.305 45.100 0.005 0.000 0.769 173 G HN 0.165 nan 8.290 nan 0.000 0.547 174 L N 1.191 122.422 121.223 0.014 0.000 2.046 174 L HA -0.038 4.302 4.340 0.000 0.000 0.208 174 L C 2.982 179.869 176.870 0.028 0.000 1.077 174 L CA 1.756 56.608 54.840 0.020 0.000 0.747 174 L CB -0.984 41.082 42.059 0.010 0.000 0.896 174 L HN 0.219 nan 8.230 nan 0.000 0.432 175 S N -0.611 115.100 115.700 0.019 0.000 2.382 175 S HA -0.134 4.336 4.470 0.000 0.000 0.228 175 S C 2.064 176.694 174.600 0.049 0.000 1.027 175 S CA 1.108 59.319 58.200 0.019 0.000 0.991 175 S CB -0.195 63.003 63.200 -0.002 0.000 0.823 175 S HN 0.265 nan 8.310 nan 0.000 0.469 176 V N 1.915 121.874 119.914 0.075 0.000 2.427 176 V HA -0.138 3.982 4.120 0.000 0.000 0.248 176 V C 2.644 178.881 176.094 0.239 0.000 1.051 176 V CA 1.521 63.922 62.300 0.168 0.000 1.048 176 V CB -1.226 30.693 31.823 0.159 0.000 0.666 176 V HN 0.534 nan 8.190 nan 0.000 0.456 177 A N 0.173 123.068 122.820 0.126 0.000 1.902 177 A HA -0.190 4.130 4.320 0.000 0.000 0.217 177 A C 2.169 179.821 177.584 0.113 0.000 1.181 177 A CA 2.166 54.265 52.037 0.103 0.000 0.623 177 A CB -0.519 18.513 19.000 0.053 0.000 0.818 177 A HN 0.486 nan 8.150 nan 0.000 0.443 178 L N -0.076 121.192 121.223 0.075 0.000 2.044 178 L HA 0.091 4.431 4.340 0.000 0.000 0.205 178 L C 2.356 179.249 176.870 0.039 0.000 1.075 178 L CA 2.474 57.342 54.840 0.046 0.000 0.747 178 L CB -1.171 40.902 42.059 0.023 0.000 0.903 178 L HN 0.250 nan 8.230 nan 0.000 0.435 179 G N -1.842 106.982 108.800 0.040 0.000 2.450 179 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 179 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 179 G C 1.313 176.177 174.900 -0.060 0.000 1.130 179 G CA 1.257 46.348 45.100 -0.015 0.000 0.760 179 G HN 0.592 nan 8.290 nan 0.000 0.557 180 H N -0.906 118.144 119.070 -0.034 0.000 2.333 180 H HA 0.102 4.658 4.556 0.000 0.000 0.302 180 H C 2.413 177.707 175.328 -0.056 0.000 1.075 180 H CA 0.802 56.808 56.048 -0.069 0.000 1.348 180 H CB -0.115 29.610 29.762 -0.061 0.000 1.393 180 H HN 0.211 nan 8.280 nan 0.000 0.509 181 L N 0.108 121.384 121.223 0.088 0.000 2.129 181 L HA -0.161 4.179 4.340 0.000 0.000 0.212 181 L C 2.111 178.995 176.870 0.023 0.000 1.087 181 L CA 1.209 56.076 54.840 0.045 0.000 0.757 181 L CB -0.594 41.487 42.059 0.036 0.000 0.896 181 L HN 0.319 nan 8.230 nan 0.000 0.434 182 L N -1.220 120.002 121.223 -0.003 0.000 2.127 182 L HA 0.129 4.469 4.340 0.000 0.000 0.203 182 L C 1.818 178.681 176.870 -0.012 0.000 1.080 182 L CA 1.757 56.584 54.840 -0.022 0.000 0.768 182 L CB -0.359 41.659 42.059 -0.068 0.000 0.924 182 L HN 0.108 nan 8.230 nan 0.000 0.444 183 A N -1.280 121.508 122.820 -0.054 0.000 2.589 183 A HA 0.237 4.557 4.320 0.000 0.000 0.283 183 A C 1.817 179.357 177.584 -0.072 0.000 1.187 183 A CA 0.076 52.099 52.037 -0.024 0.000 0.957 183 A CB -0.716 18.223 19.000 -0.101 0.000 1.175 183 A HN 0.467 nan 8.150 nan 0.000 0.532 184 I N -0.643 119.873 120.570 -0.091 0.000 2.194 184 I HA -0.272 3.898 4.170 0.000 0.000 0.246 184 I C 1.288 177.338 176.117 -0.110 0.000 1.093 184 I CA 2.406 63.626 61.300 -0.134 0.000 1.355 184 I CB 0.190 38.167 38.000 -0.037 0.000 1.046 184 I HN 0.305 nan 8.210 nan 0.000 0.413 185 D N -1.184 119.191 120.400 -0.041 0.000 2.379 185 D HA -0.034 4.606 4.640 0.000 0.000 0.218 185 D C 1.784 178.062 176.300 -0.036 0.000 1.006 185 D CA 0.411 54.377 54.000 -0.056 0.000 0.893 185 D CB -0.070 40.691 40.800 -0.065 0.000 1.019 185 D HN 0.288 nan 8.370 nan 0.000 0.503 186 Y N 1.152 121.408 120.300 -0.072 0.000 2.114 186 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 186 Y C 1.812 177.690 175.900 -0.036 0.000 1.165 186 Y CA 1.934 60.005 58.100 -0.048 0.000 1.148 186 Y CB 0.007 38.438 38.460 -0.048 0.000 0.972 186 Y HN 0.048 nan 8.280 nan 0.000 0.504 187 T N -4.864 109.759 114.554 0.116 0.000 3.275 187 T HA 0.411 4.761 4.350 0.000 0.000 0.298 187 T C 1.207 175.815 174.700 -0.153 0.000 0.988 187 T CA 0.154 62.286 62.100 0.054 0.000 0.936 187 T CB 0.156 69.083 68.868 0.098 0.000 1.159 187 T HN 0.425 nan 8.240 nan 0.000 0.519 188 G N 1.061 109.766 108.800 -0.158 0.000 2.166 188 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 188 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 188 G C 0.690 175.405 174.900 -0.310 0.000 0.986 188 G CA 0.027 44.986 45.100 -0.236 0.000 0.683 188 G HN 1.575 nan 8.290 nan 0.000 0.527 189 C N -0.582 118.541 119.300 -0.295 0.000 3.004 189 C HA -0.034 4.426 4.460 0.000 0.000 0.267 189 C C 2.278 177.081 174.990 -0.312 0.000 1.211 189 C CA 0.842 59.620 59.018 -0.400 0.000 2.485 189 C CB -1.628 25.617 27.740 -0.826 0.000 1.539 189 C HN 1.918 nan 8.230 nan 0.000 0.462 190 G N 3.314 111.995 108.800 -0.199 0.000 2.637 190 G HA2 -0.058 3.902 3.960 0.000 0.000 0.215 190 G HA3 -0.058 3.902 3.960 0.000 0.000 0.215 190 G C 1.313 176.187 174.900 -0.043 0.000 1.289 190 G CA 1.296 46.331 45.100 -0.108 0.000 0.816 190 G HN 2.130 nan 8.290 nan 0.000 0.580 191 I N -1.491 119.058 120.570 -0.036 0.000 4.613 191 I HA -0.285 3.885 4.170 0.000 0.000 0.257 191 I C -0.492 175.641 176.117 0.026 0.000 1.288 191 I CA 1.249 62.538 61.300 -0.018 0.000 2.128 191 I CB -1.642 36.326 38.000 -0.053 0.000 2.143 191 I HN 0.305 nan 8.210 nan 0.000 0.442 192 N N 0.524 119.247 118.700 0.038 0.000 2.976 192 N HA 0.324 5.064 4.740 0.000 0.000 0.249 192 N C -2.149 173.388 175.510 0.046 0.000 1.258 192 N CA -1.417 51.679 53.050 0.076 0.000 0.864 192 N CB 1.460 40.058 38.487 0.186 0.000 1.551 192 N HN -0.208 nan 8.380 nan 0.000 0.607 193 P HA -0.053 nan 4.420 nan 0.000 0.219 193 P C 1.023 178.442 177.300 0.197 0.000 1.146 193 P CA 1.328 64.251 63.100 -0.295 0.000 0.808 193 P CB 0.396 31.490 31.700 -1.011 0.000 0.779 194 A N 0.199 123.153 122.820 0.223 0.000 1.858 194 A HA -0.221 4.099 4.320 0.000 0.000 0.216 194 A C 2.439 180.245 177.584 0.370 0.000 1.190 194 A CA 1.475 53.724 52.037 0.353 0.000 0.617 194 A CB -1.209 17.972 19.000 0.301 0.000 0.827 194 A HN -0.022 nan 8.150 nan 0.000 0.443 195 R N 0.570 121.254 120.500 0.307 0.000 2.091 195 R HA -0.145 4.195 4.340 0.000 0.000 0.238 195 R C 2.262 178.711 176.300 0.248 0.000 1.136 195 R CA 2.342 58.601 56.100 0.265 0.000 0.959 195 R CB -0.611 29.860 30.300 0.286 0.000 0.856 195 R HN 0.620 nan 8.270 nan 0.000 0.437 196 S N 0.059 115.922 115.700 0.272 0.000 2.371 196 S HA -0.104 4.366 4.470 0.000 0.000 0.224 196 S C 1.837 176.734 174.600 0.495 0.000 1.029 196 S CA 0.804 59.173 58.200 0.281 0.000 0.978 196 S CB -0.624 62.727 63.200 0.251 0.000 0.833 196 S HN 0.300 nan 8.310 nan 0.000 0.466 197 F N 3.279 123.499 119.950 0.451 0.000 2.146 197 F HA 0.153 4.680 4.527 0.000 0.000 0.298 197 F C 2.470 178.444 175.800 0.289 0.000 1.096 197 F CA 0.561 58.845 58.000 0.473 0.000 1.275 197 F CB -1.228 38.097 39.000 0.541 0.000 1.008 197 F HN 0.252 nan 8.300 nan 0.000 0.480 198 G N -0.488 108.485 108.800 0.289 0.000 2.513 198 G HA2 -0.334 3.626 3.960 0.000 0.000 0.219 198 G HA3 -0.334 3.626 3.960 0.000 0.000 0.219 198 G C 1.742 176.663 174.900 0.034 0.000 1.160 198 G CA 1.467 46.632 45.100 0.108 0.000 0.767 198 G HN 0.475 nan 8.290 nan 0.000 0.571 199 S N 1.346 117.101 115.700 0.091 0.000 2.387 199 S HA 0.163 4.633 4.470 0.000 0.000 0.226 199 S C 2.641 177.274 174.600 0.055 0.000 1.026 199 S CA 1.227 59.466 58.200 0.065 0.000 0.972 199 S CB -0.420 62.829 63.200 0.081 0.000 0.814 199 S HN 0.608 nan 8.310 nan 0.000 0.477 200 A N 1.713 124.591 122.820 0.097 0.000 1.933 200 A HA 0.027 4.347 4.320 0.000 0.000 0.218 200 A C 2.354 179.896 177.584 -0.071 0.000 1.175 200 A CA 1.551 53.640 52.037 0.087 0.000 0.628 200 A CB -1.008 18.139 19.000 0.245 0.000 0.814 200 A HN 0.387 nan 8.150 nan 0.000 0.444 201 V N 0.511 120.272 119.914 -0.254 0.000 2.427 201 V HA -0.210 3.910 4.120 0.000 0.000 0.248 201 V C 2.342 178.407 176.094 -0.048 0.000 1.051 201 V CA 1.625 63.768 62.300 -0.263 0.000 1.048 201 V CB -0.641 30.938 31.823 -0.406 0.000 0.666 201 V HN 0.516 nan 8.190 nan 0.000 0.456 202 I N 0.984 121.541 120.570 -0.021 0.000 2.333 202 I HA -0.113 4.057 4.170 0.000 0.000 0.246 202 I C 2.704 178.846 176.117 0.042 0.000 1.106 202 I CA 2.026 63.341 61.300 0.024 0.000 1.411 202 I CB -1.990 36.015 38.000 0.009 0.000 1.082 202 I HN 0.462 nan 8.210 nan 0.000 0.420 203 T N -0.314 114.246 114.554 0.009 0.000 2.737 203 T HA -0.184 4.166 4.350 0.000 0.000 0.265 203 T C 0.639 175.258 174.700 -0.134 0.000 1.038 203 T CA 1.347 63.414 62.100 -0.055 0.000 1.144 203 T CB -0.647 68.202 68.868 -0.033 0.000 0.866 203 T HN 0.648 nan 8.240 nan 0.000 0.434 204 H N 0.414 119.470 119.070 -0.023 0.000 3.373 204 H HA -0.007 4.549 4.556 0.000 0.000 0.376 204 H C -0.324 175.004 175.328 0.001 0.000 1.330 204 H CA -0.188 55.839 56.048 -0.036 0.000 1.337 204 H CB -2.728 27.002 29.762 -0.053 0.000 1.496 204 H HN 0.483 nan 8.280 nan 0.000 0.458 205 N N -0.581 118.196 118.700 0.129 0.000 5.971 205 N HA -0.051 4.689 4.740 0.000 0.000 0.390 205 N C -1.074 174.606 175.510 0.283 0.000 1.130 205 N CA 1.081 54.214 53.050 0.138 0.000 2.259 205 N CB -0.516 38.009 38.487 0.064 0.000 0.654 205 N HN 0.774 nan 8.380 nan 0.000 0.614 206 F N -0.085 119.929 119.950 0.107 0.000 2.690 206 F HA 0.366 4.893 4.527 0.000 0.000 0.311 206 F C 1.186 177.081 175.800 0.158 0.000 1.111 206 F CA -0.011 58.062 58.000 0.123 0.000 1.003 206 F CB 0.592 39.677 39.000 0.141 0.000 1.283 206 F HN 0.408 nan 8.300 nan 0.000 0.442 207 S N 2.082 117.455 115.700 -0.544 0.000 2.387 207 S HA -0.215 4.255 4.470 0.000 0.000 0.230 207 S C 1.240 175.707 174.600 -0.221 0.000 1.035 207 S CA 1.936 59.915 58.200 -0.367 0.000 1.014 207 S CB -0.326 62.628 63.200 -0.411 0.000 0.836 207 S HN 0.674 nan 8.310 nan 0.000 0.466 208 N N 0.998 119.415 118.700 -0.471 0.000 2.609 208 N HA -0.078 4.662 4.740 0.000 0.000 0.190 208 N C 1.234 176.628 175.510 -0.193 0.000 1.157 208 N CA 0.338 53.258 53.050 -0.218 0.000 0.918 208 N CB -0.612 37.834 38.487 -0.069 0.000 0.978 208 N HN 0.548 nan 8.380 nan 0.000 0.448 209 H N 0.381 119.444 119.070 -0.011 0.000 2.460 209 H HA -0.168 4.389 4.556 0.000 0.000 0.297 209 H C 1.664 177.016 175.328 0.040 0.000 1.103 209 H CA 1.560 57.671 56.048 0.105 0.000 1.292 209 H CB -0.031 29.831 29.762 0.167 0.000 1.376 209 H HN 0.547 nan 8.280 nan 0.000 0.531 210 W N 1.189 122.462 121.300 -0.045 0.000 2.338 210 W HA -0.167 4.493 4.660 0.000 0.000 0.304 210 W C 1.903 178.352 176.519 -0.118 0.000 1.212 210 W CA 0.695 58.008 57.345 -0.054 0.000 1.264 210 W CB -1.311 28.115 29.460 -0.056 0.000 1.142 210 W HN 0.088 nan 8.180 nan 0.000 0.512 211 I N 1.058 120.908 120.570 -1.200 0.000 2.068 211 I HA -0.374 3.796 4.170 0.000 0.000 0.238 211 I C 2.579 178.363 176.117 -0.556 0.000 1.046 211 I CA 2.267 62.813 61.300 -1.255 0.000 1.306 211 I CB -1.195 35.906 38.000 -1.497 0.000 1.023 211 I HN -0.205 nan 8.210 nan 0.000 0.399 212 F N -0.992 118.801 119.950 -0.262 0.000 2.449 212 F HA -0.195 4.332 4.527 0.000 0.000 0.299 212 F C 1.882 177.629 175.800 -0.089 0.000 1.092 212 F CA 0.721 58.631 58.000 -0.149 0.000 1.446 212 F CB -0.983 37.948 39.000 -0.116 0.000 1.084 212 F HN 0.208 nan 8.300 nan 0.000 0.567 213 W N -1.218 119.972 121.300 -0.184 0.000 2.808 213 W HA 0.193 4.854 4.660 0.000 0.000 0.266 213 W C 1.986 178.311 176.519 -0.324 0.000 1.247 213 W CA 0.494 57.688 57.345 -0.251 0.000 1.440 213 W CB -0.021 29.292 29.460 -0.246 0.000 1.040 213 W HN -0.308 nan 8.180 nan 0.000 0.606 214 V N -0.599 119.334 119.914 0.032 0.000 2.599 214 V HA 0.030 4.150 4.120 0.000 0.000 0.245 214 V C 2.312 178.450 176.094 0.074 0.000 1.046 214 V CA 1.813 64.156 62.300 0.072 0.000 1.065 214 V CB -1.234 30.767 31.823 0.296 0.000 0.703 214 V HN 0.187 nan 8.190 nan 0.000 0.464 215 G N 1.973 110.782 108.800 0.015 0.000 2.514 215 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 215 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 215 G C 0.081 175.018 174.900 0.061 0.000 1.198 215 G CA 1.374 46.489 45.100 0.024 0.000 0.780 215 G HN 0.527 nan 8.290 nan 0.000 0.565 216 P HA -0.131 nan 4.420 nan 0.000 0.216 216 P C 1.562 178.979 177.300 0.194 0.000 1.150 216 P CA 1.069 64.221 63.100 0.087 0.000 0.843 216 P CB -0.238 31.493 31.700 0.052 0.000 0.787 217 F N -0.211 119.692 119.950 -0.077 0.000 2.084 217 F HA -0.151 4.376 4.527 0.000 0.000 0.296 217 F C 2.482 178.271 175.800 -0.019 0.000 1.111 217 F CA 0.497 58.462 58.000 -0.058 0.000 1.224 217 F CB -0.386 38.592 39.000 -0.036 0.000 0.991 217 F HN -0.239 nan 8.300 nan 0.000 0.471 218 I N 0.115 120.813 120.570 0.213 0.000 2.315 218 I HA -0.156 4.014 4.170 0.000 0.000 0.248 218 I C 2.728 178.887 176.117 0.070 0.000 1.117 218 I CA 1.500 62.874 61.300 0.122 0.000 1.404 218 I CB -2.173 35.899 38.000 0.120 0.000 1.071 218 I HN 0.121 nan 8.210 nan 0.000 0.419 219 G N 0.957 109.794 108.800 0.061 0.000 2.418 219 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 219 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 219 G C 1.762 176.666 174.900 0.007 0.000 1.158 219 G CA 0.824 45.941 45.100 0.028 0.000 0.771 219 G HN 0.460 nan 8.290 nan 0.000 0.545 220 G N 1.053 109.852 108.800 -0.003 0.000 2.422 220 G HA2 0.046 4.007 3.960 0.000 0.000 0.218 220 G HA3 0.046 4.007 3.960 0.000 0.000 0.218 220 G C 2.026 176.899 174.900 -0.045 0.000 1.146 220 G CA 1.549 46.625 45.100 -0.039 0.000 0.769 220 G HN 0.640 nan 8.290 nan 0.000 0.547 221 A N 0.517 123.319 122.820 -0.030 0.000 1.873 221 A HA 0.124 4.445 4.320 0.000 0.000 0.215 221 A C 2.413 180.002 177.584 0.009 0.000 1.186 221 A CA 1.190 53.218 52.037 -0.016 0.000 0.616 221 A CB -0.485 18.517 19.000 0.003 0.000 0.823 221 A HN 0.338 nan 8.150 nan 0.000 0.442 222 L N -0.765 120.472 121.223 0.022 0.000 2.079 222 L HA -0.227 4.113 4.340 0.000 0.000 0.210 222 L C 3.076 179.958 176.870 0.020 0.000 1.081 222 L CA 0.988 55.849 54.840 0.035 0.000 0.752 222 L CB -0.422 41.657 42.059 0.034 0.000 0.896 222 L HN 0.483 nan 8.230 nan 0.000 0.433 223 A N -0.146 122.672 122.820 -0.004 0.000 1.865 223 A HA -0.212 4.108 4.320 0.000 0.000 0.217 223 A C 2.279 179.845 177.584 -0.029 0.000 1.191 223 A CA 2.133 54.160 52.037 -0.018 0.000 0.623 223 A CB -1.027 17.949 19.000 -0.040 0.000 0.826 223 A HN 0.355 nan 8.150 nan 0.000 0.444 224 V N -1.483 118.394 119.914 -0.061 0.000 2.407 224 V HA -0.214 3.906 4.120 0.000 0.000 0.248 224 V C 2.309 178.286 176.094 -0.196 0.000 1.055 224 V CA 1.955 64.188 62.300 -0.112 0.000 1.049 224 V CB -1.092 30.649 31.823 -0.137 0.000 0.662 224 V HN 0.490 nan 8.190 nan 0.000 0.455 225 L N -0.356 120.808 121.223 -0.098 0.000 2.043 225 L HA -0.189 4.151 4.340 0.000 0.000 0.212 225 L C 2.489 179.374 176.870 0.024 0.000 1.075 225 L CA 2.321 57.166 54.840 0.009 0.000 0.752 225 L CB -0.215 41.954 42.059 0.183 0.000 0.891 225 L HN 0.309 nan 8.230 nan 0.000 0.432 226 I N -1.908 118.678 120.570 0.026 0.000 2.193 226 I HA -0.300 3.870 4.170 0.000 0.000 0.240 226 I C 2.339 178.474 176.117 0.029 0.000 1.084 226 I CA 1.377 62.708 61.300 0.051 0.000 1.365 226 I CB -0.513 37.521 38.000 0.057 0.000 1.064 226 I HN 0.239 nan 8.210 nan 0.000 0.410 227 Y N 2.145 122.374 120.300 -0.119 0.000 2.092 227 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 227 Y C 2.231 178.020 175.900 -0.185 0.000 1.126 227 Y CA 1.971 59.996 58.100 -0.124 0.000 1.111 227 Y CB -0.359 38.029 38.460 -0.119 0.000 0.987 227 Y HN 0.166 nan 8.280 nan 0.000 0.489 228 D N -0.292 120.003 120.400 -0.175 0.000 2.126 228 D HA -0.230 4.410 4.640 0.000 0.000 0.190 228 D C 1.828 177.887 176.300 -0.401 0.000 1.001 228 D CA 2.211 55.958 54.000 -0.422 0.000 0.841 228 D CB -0.572 39.743 40.800 -0.809 0.000 0.949 228 D HN 0.365 nan 8.370 nan 0.000 0.446 229 F N -0.544 119.396 119.950 -0.016 0.000 2.317 229 F HA 0.228 4.755 4.527 0.000 0.000 0.293 229 F C 2.215 177.985 175.800 -0.050 0.000 1.085 229 F CA 0.080 58.062 58.000 -0.030 0.000 1.390 229 F CB -0.521 38.472 39.000 -0.012 0.000 1.077 229 F HN 0.013 nan 8.300 nan 0.000 0.517 230 I N -3.351 117.266 120.570 0.077 0.000 4.032 230 I HA 0.180 4.350 4.170 0.000 0.000 0.313 230 I C 1.087 177.160 176.117 -0.073 0.000 1.272 230 I CA 0.704 62.014 61.300 0.017 0.000 1.307 230 I CB 0.356 38.380 38.000 0.040 0.000 1.155 230 I HN -0.101 nan 8.210 nan 0.000 0.431 231 L N 1.314 122.440 121.223 -0.162 0.000 2.818 231 L HA 0.486 4.826 4.340 0.000 0.000 0.243 231 L C 1.629 178.139 176.870 -0.600 0.000 1.185 231 L CA 0.827 55.497 54.840 -0.282 0.000 0.988 231 L CB 0.099 42.053 42.059 -0.175 0.000 1.292 231 L HN 0.481 nan 8.230 nan 0.000 0.519 232 A N -0.230 122.289 122.820 -0.501 0.000 1.993 232 A HA 0.368 4.688 4.320 0.000 0.000 0.202 232 A C -1.053 176.391 177.584 -0.233 0.000 1.461 232 A CA 0.206 51.936 52.037 -0.512 0.000 0.824 232 A CB -0.965 17.770 19.000 -0.443 0.000 1.024 232 A HN 0.300 nan 8.150 nan 0.000 0.507 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 233 P CB 0.000 31.684 31.700 -0.027 0.000 0.726