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 2jjc_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVE 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.064 176.094 -0.050 0.000 1.182 17 V CA 0.000 62.302 62.300 0.003 0.000 1.235 17 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 18 E N 1.920 122.094 120.200 -0.043 0.000 2.175 18 E HA 0.657 5.007 4.350 0.000 0.000 0.278 18 E C -0.641 175.757 176.600 -0.338 0.000 0.969 18 E CA -0.501 55.766 56.400 -0.222 0.000 0.796 18 E CB 2.028 31.620 29.700 -0.180 0.000 1.104 18 E HN 0.678 nan 8.360 nan 0.000 0.395 19 T N 3.219 117.451 114.554 -0.537 0.000 2.797 19 T HA 0.490 4.840 4.350 0.000 0.000 0.279 19 T C -0.833 173.369 174.700 -0.829 0.000 0.991 19 T CA -0.505 61.283 62.100 -0.520 0.000 0.979 19 T CB 0.316 68.987 68.868 -0.329 0.000 0.943 19 T HN 0.200 nan 8.240 nan 0.000 0.444 20 F N 1.123 120.631 119.950 -0.738 0.000 2.546 20 F HA 0.692 5.219 4.527 0.000 0.000 0.320 20 F C 0.404 175.742 175.800 -0.769 0.000 1.076 20 F CA -1.278 56.229 58.000 -0.822 0.000 0.928 20 F CB 1.419 39.605 39.000 -1.358 0.000 1.189 20 F HN 0.607 nan 8.300 nan 0.000 0.465 21 A N 2.146 124.838 122.820 -0.213 0.000 2.331 21 A HA 0.612 4.932 4.320 0.000 0.000 0.283 21 A C -0.858 176.770 177.584 0.073 0.000 1.142 21 A CA -0.399 51.584 52.037 -0.090 0.000 0.812 21 A CB -0.075 18.925 19.000 -0.001 0.000 1.074 21 A HN 0.526 nan 8.150 nan 0.000 0.497 22 F N 1.161 121.269 119.950 0.263 0.000 2.563 22 F HA 0.096 4.623 4.527 0.000 0.000 0.363 22 F C 1.453 177.355 175.800 0.171 0.000 1.123 22 F CA 0.803 58.992 58.000 0.315 0.000 1.307 22 F CB 0.458 39.597 39.000 0.232 0.000 1.115 22 F HN 0.628 nan 8.300 nan 0.000 0.592 23 Q N 1.531 121.544 119.800 0.355 0.000 2.369 23 Q HA 0.086 4.426 4.340 0.000 0.000 0.295 23 Q C 1.253 177.342 176.000 0.149 0.000 1.075 23 Q CA 0.270 56.191 55.803 0.196 0.000 0.941 23 Q CB 0.542 29.366 28.738 0.142 0.000 1.260 23 Q HN 0.859 nan 8.270 nan 0.000 0.417 24 A N 2.784 125.657 122.820 0.089 0.000 1.917 24 A HA -0.276 4.044 4.320 0.000 0.000 0.219 24 A C 1.676 179.265 177.584 0.009 0.000 1.182 24 A CA 2.060 54.127 52.037 0.050 0.000 0.633 24 A CB -0.322 18.697 19.000 0.031 0.000 0.819 24 A HN 0.833 nan 8.150 nan 0.000 0.448 25 E N -0.512 119.687 120.200 -0.002 0.000 2.106 25 E HA -0.091 4.259 4.350 0.000 0.000 0.192 25 E C 1.684 178.225 176.600 -0.099 0.000 0.984 25 E CA 1.059 57.434 56.400 -0.042 0.000 0.806 25 E CB -0.279 29.403 29.700 -0.030 0.000 0.750 25 E HN 0.612 nan 8.360 nan 0.000 0.458 26 I N 0.721 121.225 120.570 -0.110 0.000 2.286 26 I HA -0.165 4.005 4.170 0.000 0.000 0.245 26 I C 2.146 178.047 176.117 -0.360 0.000 1.104 26 I CA 1.086 62.213 61.300 -0.288 0.000 1.397 26 I CB -0.700 37.159 38.000 -0.235 0.000 1.072 26 I HN 0.059 nan 8.210 nan 0.000 0.417 27 A N -0.296 122.415 122.820 -0.181 0.000 1.908 27 A HA -0.303 4.017 4.320 0.000 0.000 0.218 27 A C 2.351 179.842 177.584 -0.154 0.000 1.181 27 A CA 2.030 53.971 52.037 -0.159 0.000 0.627 27 A CB -0.789 18.228 19.000 0.029 0.000 0.818 27 A HN 0.539 nan 8.150 nan 0.000 0.445 28 Q N -0.856 118.875 119.800 -0.115 0.000 2.050 28 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 28 Q C 2.041 177.964 176.000 -0.127 0.000 0.980 28 Q CA 1.785 57.527 55.803 -0.100 0.000 0.840 28 Q CB -0.289 28.401 28.738 -0.081 0.000 0.898 28 Q HN 0.539 nan 8.270 nan 0.000 0.424 29 L N 0.581 121.707 121.223 -0.162 0.000 2.013 29 L HA -0.222 4.118 4.340 0.000 0.000 0.212 29 L C 2.245 179.025 176.870 -0.150 0.000 1.073 29 L CA 2.003 56.754 54.840 -0.148 0.000 0.753 29 L CB -0.443 41.492 42.059 -0.206 0.000 0.890 29 L HN 0.351 nan 8.230 nan 0.000 0.432 30 M N -1.685 117.761 119.600 -0.258 0.000 2.117 30 M HA -0.190 4.290 4.480 0.000 0.000 0.262 30 M C 2.501 178.712 176.300 -0.149 0.000 1.065 30 M CA 1.866 57.015 55.300 -0.252 0.000 1.114 30 M CB -0.470 31.852 32.600 -0.463 0.000 1.361 30 M HN 0.394 nan 8.290 nan 0.000 0.408 31 S N 0.814 116.437 115.700 -0.128 0.000 2.368 31 S HA -0.117 4.353 4.470 0.000 0.000 0.225 31 S C 1.810 176.385 174.600 -0.041 0.000 1.030 31 S CA 1.034 59.193 58.200 -0.069 0.000 0.999 31 S CB -0.284 62.882 63.200 -0.057 0.000 0.844 31 S HN 0.471 nan 8.310 nan 0.000 0.459 32 L N 0.814 122.005 121.223 -0.054 0.000 2.046 32 L HA -0.052 4.288 4.340 0.000 0.000 0.208 32 L C 2.114 178.977 176.870 -0.011 0.000 1.077 32 L CA 1.610 56.424 54.840 -0.043 0.000 0.747 32 L CB -0.321 41.690 42.059 -0.080 0.000 0.896 32 L HN 0.377 nan 8.230 nan 0.000 0.432 33 I N -0.275 120.299 120.570 0.006 0.000 2.286 33 I HA -0.330 3.840 4.170 0.000 0.000 0.248 33 I C 2.313 178.466 176.117 0.060 0.000 1.115 33 I CA 1.477 62.806 61.300 0.048 0.000 1.392 33 I CB -0.165 37.887 38.000 0.087 0.000 1.065 33 I HN 0.275 nan 8.210 nan 0.000 0.418 34 I N 0.572 121.170 120.570 0.046 0.000 2.353 34 I HA -0.215 3.955 4.170 0.000 0.000 0.248 34 I C 1.807 177.961 176.117 0.062 0.000 1.119 34 I CA 1.151 62.488 61.300 0.062 0.000 1.417 34 I CB -0.258 37.769 38.000 0.045 0.000 1.078 34 I HN 0.290 nan 8.210 nan 0.000 0.421 35 N N -0.388 118.341 118.700 0.048 0.000 2.356 35 N HA 0.046 4.786 4.740 0.000 0.000 0.178 35 N C 0.380 175.941 175.510 0.086 0.000 1.075 35 N CA 0.348 53.434 53.050 0.060 0.000 0.889 35 N CB 0.160 38.669 38.487 0.037 0.000 0.999 35 N HN 0.151 nan 8.380 nan 0.000 0.464 36 T N 1.686 116.287 114.554 0.078 0.000 2.870 36 T HA 0.081 4.431 4.350 0.000 0.000 0.300 36 T C -0.092 174.716 174.700 0.181 0.000 0.989 36 T CA -0.342 61.824 62.100 0.109 0.000 1.139 36 T CB 0.396 69.297 68.868 0.055 0.000 0.920 36 T HN 0.004 nan 8.240 nan 0.000 0.537 37 F N 4.865 124.872 119.950 0.094 0.000 2.533 37 F HA 0.367 4.894 4.527 0.000 0.000 0.378 37 F C -0.542 175.382 175.800 0.207 0.000 1.070 37 F CA -0.569 57.501 58.000 0.116 0.000 1.172 37 F CB -0.034 39.012 39.000 0.076 0.000 1.085 37 F HN 0.553 nan 8.300 nan 0.000 0.552 38 Y N 4.753 124.679 120.300 -0.623 0.000 2.264 38 Y HA 0.199 4.749 4.550 0.000 0.000 0.321 38 Y C 0.053 175.699 175.900 -0.424 0.000 1.199 38 Y CA -0.712 57.150 58.100 -0.397 0.000 1.175 38 Y CB 1.035 39.419 38.460 -0.126 0.000 1.213 38 Y HN 0.519 nan 8.280 nan 0.000 0.414 39 S N 2.793 117.992 115.700 -0.835 0.000 2.436 39 S HA -0.087 4.383 4.470 0.000 0.000 0.228 39 S C 0.984 175.323 174.600 -0.436 0.000 1.014 39 S CA 0.614 58.484 58.200 -0.550 0.000 0.950 39 S CB -0.147 62.832 63.200 -0.369 0.000 0.784 39 S HN 0.742 nan 8.310 nan 0.000 0.504 40 N N 1.590 119.832 118.700 -0.763 0.000 3.243 40 N HA 0.067 4.807 4.740 0.000 0.000 0.310 40 N C 0.697 176.141 175.510 -0.111 0.000 1.313 40 N CA -0.081 52.721 53.050 -0.413 0.000 1.204 40 N CB 0.017 38.230 38.487 -0.456 0.000 1.483 40 N HN 0.299 nan 8.380 nan 0.000 0.553 41 K N 0.407 120.809 120.400 0.004 0.000 2.283 41 K HA -0.156 4.164 4.320 0.000 0.000 0.202 41 K C 1.687 178.384 176.600 0.161 0.000 1.048 41 K CA 0.924 57.291 56.287 0.133 0.000 0.948 41 K CB 0.123 32.694 32.500 0.118 0.000 0.742 41 K HN 0.568 nan 8.250 nan 0.000 0.458 42 E N 1.662 121.947 120.200 0.142 0.000 2.267 42 E HA -0.227 4.123 4.350 0.000 0.000 0.197 42 E C 1.771 178.219 176.600 -0.252 0.000 0.998 42 E CA 1.320 57.734 56.400 0.024 0.000 0.830 42 E CB -0.744 29.057 29.700 0.168 0.000 0.751 42 E HN 0.481 nan 8.360 nan 0.000 0.491 43 I N 0.141 120.609 120.570 -0.170 0.000 2.567 43 I HA -0.161 4.009 4.170 0.000 0.000 0.257 43 I C 2.365 178.319 176.117 -0.272 0.000 1.184 43 I CA 0.977 62.096 61.300 -0.302 0.000 1.451 43 I CB -1.005 36.910 38.000 -0.142 0.000 1.089 43 I HN 0.174 nan 8.210 nan 0.000 0.441 44 F N 1.081 120.907 119.950 -0.207 0.000 2.154 44 F HA -0.201 4.326 4.527 0.000 0.000 0.301 44 F C 1.953 177.627 175.800 -0.210 0.000 1.087 44 F CA 1.610 59.479 58.000 -0.218 0.000 1.274 44 F CB -1.106 37.733 39.000 -0.268 0.000 1.009 44 F HN 0.194 nan 8.300 nan 0.000 0.485 45 L N 1.073 121.414 121.223 -1.469 0.000 2.072 45 L HA 0.006 4.346 4.340 0.000 0.000 0.205 45 L C 2.778 179.371 176.870 -0.460 0.000 1.079 45 L CA 1.657 55.865 54.840 -1.053 0.000 0.752 45 L CB -0.980 40.417 42.059 -1.104 0.000 0.906 45 L HN 0.300 nan 8.230 nan 0.000 0.436 46 R N -0.586 119.669 120.500 -0.408 0.000 2.083 46 R HA -0.182 4.158 4.340 0.000 0.000 0.237 46 R C 2.002 178.200 176.300 -0.171 0.000 1.137 46 R CA 1.710 57.668 56.100 -0.236 0.000 0.951 46 R CB -0.162 29.968 30.300 -0.283 0.000 0.851 46 R HN 0.375 nan 8.270 nan 0.000 0.434 47 E N 0.758 120.849 120.200 -0.181 0.000 2.077 47 E HA -0.170 4.180 4.350 0.000 0.000 0.193 47 E C 2.135 178.685 176.600 -0.085 0.000 0.989 47 E CA 1.049 57.381 56.400 -0.114 0.000 0.800 47 E CB -0.213 29.429 29.700 -0.097 0.000 0.746 47 E HN 0.440 nan 8.360 nan 0.000 0.452 48 L N 0.280 121.446 121.223 -0.095 0.000 2.109 48 L HA -0.071 4.269 4.340 0.000 0.000 0.207 48 L C 2.514 179.350 176.870 -0.056 0.000 1.086 48 L CA 0.647 55.456 54.840 -0.053 0.000 0.760 48 L CB -0.319 41.720 42.059 -0.033 0.000 0.910 48 L HN 0.068 nan 8.230 nan 0.000 0.437 49 I N -0.912 119.611 120.570 -0.078 0.000 2.286 49 I HA -0.292 3.878 4.170 0.000 0.000 0.248 49 I C 2.835 178.934 176.117 -0.030 0.000 1.115 49 I CA 1.245 62.515 61.300 -0.051 0.000 1.392 49 I CB -0.236 37.732 38.000 -0.052 0.000 1.065 49 I HN 0.219 nan 8.210 nan 0.000 0.418 50 S N 1.161 116.839 115.700 -0.038 0.000 2.368 50 S HA -0.193 4.278 4.470 0.000 0.000 0.225 50 S C 1.881 176.463 174.600 -0.030 0.000 1.030 50 S CA 1.774 59.960 58.200 -0.023 0.000 0.999 50 S CB -0.278 62.901 63.200 -0.036 0.000 0.844 50 S HN 0.398 nan 8.310 nan 0.000 0.459 51 N N 1.390 120.065 118.700 -0.042 0.000 2.104 51 N HA -0.026 4.714 4.740 0.000 0.000 0.190 51 N C 1.973 177.444 175.510 -0.065 0.000 1.024 51 N CA 1.541 54.561 53.050 -0.050 0.000 0.853 51 N CB -0.899 37.563 38.487 -0.042 0.000 1.008 51 N HN 0.363 nan 8.380 nan 0.000 0.424 52 S N 0.013 115.674 115.700 -0.066 0.000 2.356 52 S HA -0.121 4.349 4.470 0.000 0.000 0.223 52 S C 2.091 176.608 174.600 -0.138 0.000 1.032 52 S CA 1.178 59.321 58.200 -0.097 0.000 1.005 52 S CB -0.454 62.699 63.200 -0.079 0.000 0.867 52 S HN 0.409 nan 8.310 nan 0.000 0.449 53 S N 1.436 117.091 115.700 -0.075 0.000 2.359 53 S HA -0.197 4.273 4.470 0.000 0.000 0.224 53 S C 1.499 176.081 174.600 -0.031 0.000 1.035 53 S CA 1.667 59.851 58.200 -0.026 0.000 1.018 53 S CB -0.649 62.629 63.200 0.129 0.000 0.876 53 S HN 0.402 nan 8.310 nan 0.000 0.448 54 D N 1.304 121.689 120.400 -0.026 0.000 2.123 54 D HA -0.034 4.606 4.640 0.000 0.000 0.196 54 D C 2.200 178.466 176.300 -0.057 0.000 0.992 54 D CA 1.381 55.365 54.000 -0.027 0.000 0.833 54 D CB -0.694 40.084 40.800 -0.036 0.000 0.954 54 D HN 0.510 nan 8.370 nan 0.000 0.455 55 A N 0.279 123.042 122.820 -0.094 0.000 1.930 55 A HA -0.082 4.239 4.320 0.000 0.000 0.217 55 A C 2.358 179.854 177.584 -0.147 0.000 1.175 55 A CA 0.787 52.760 52.037 -0.107 0.000 0.627 55 A CB -0.626 18.304 19.000 -0.116 0.000 0.815 55 A HN 0.198 nan 8.150 nan 0.000 0.443 56 L N -0.646 120.423 121.223 -0.258 0.000 2.072 56 L HA -0.145 4.195 4.340 0.000 0.000 0.205 56 L C 2.043 178.815 176.870 -0.163 0.000 1.079 56 L CA 1.194 55.791 54.840 -0.405 0.000 0.752 56 L CB -0.547 40.861 42.059 -1.085 0.000 0.906 56 L HN 0.253 nan 8.230 nan 0.000 0.436 57 D N 0.369 120.758 120.400 -0.017 0.000 2.133 57 D HA -0.194 4.446 4.640 0.000 0.000 0.195 57 D C 2.179 178.535 176.300 0.093 0.000 0.997 57 D CA 1.278 55.357 54.000 0.132 0.000 0.840 57 D CB -0.041 40.827 40.800 0.112 0.000 0.947 57 D HN 0.261 nan 8.370 nan 0.000 0.452 58 K N -0.172 120.249 120.400 0.033 0.000 2.025 58 K HA -0.097 4.223 4.320 0.000 0.000 0.207 58 K C 2.106 178.746 176.600 0.068 0.000 1.049 58 K CA 0.489 56.809 56.287 0.054 0.000 0.933 58 K CB -0.100 32.408 32.500 0.013 0.000 0.714 58 K HN 0.067 nan 8.250 nan 0.000 0.438 59 I N 1.359 121.930 120.570 0.001 0.000 2.353 59 I HA -0.182 3.988 4.170 0.000 0.000 0.248 59 I C 2.279 178.402 176.117 0.011 0.000 1.119 59 I CA 1.139 62.425 61.300 -0.024 0.000 1.417 59 I CB -0.169 37.780 38.000 -0.085 0.000 1.078 59 I HN -0.036 nan 8.210 nan 0.000 0.421 60 R N -0.279 120.250 120.500 0.049 0.000 2.080 60 R HA -0.285 4.055 4.340 0.000 0.000 0.236 60 R C 2.371 178.722 176.300 0.085 0.000 1.137 60 R CA 2.253 58.401 56.100 0.081 0.000 0.943 60 R CB -1.247 29.144 30.300 0.152 0.000 0.846 60 R HN 0.455 nan 8.270 nan 0.000 0.431 61 Y N 1.420 121.728 120.300 0.015 0.000 2.128 61 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 61 Y C 1.843 177.743 175.900 0.001 0.000 1.154 61 Y CA 2.306 60.412 58.100 0.009 0.000 1.149 61 Y CB -0.125 38.341 38.460 0.009 0.000 0.976 61 Y HN 0.276 nan 8.280 nan 0.000 0.505 62 E N -0.610 119.601 120.200 0.018 0.000 2.085 62 E HA -0.218 4.133 4.350 0.000 0.000 0.194 62 E C 2.297 178.830 176.600 -0.112 0.000 0.994 62 E CA 1.604 57.967 56.400 -0.061 0.000 0.801 62 E CB -0.320 29.384 29.700 0.006 0.000 0.743 62 E HN 0.585 nan 8.360 nan 0.000 0.453 63 S N 0.837 116.490 115.700 -0.079 0.000 2.474 63 S HA -0.069 4.401 4.470 0.000 0.000 0.235 63 S C 2.017 176.561 174.600 -0.094 0.000 0.997 63 S CA 0.451 58.608 58.200 -0.070 0.000 0.949 63 S CB -0.367 62.809 63.200 -0.040 0.000 0.766 63 S HN 0.178 nan 8.310 nan 0.000 0.517 64 L N 1.651 122.783 121.223 -0.152 0.000 2.141 64 L HA -0.051 4.289 4.340 0.000 0.000 0.209 64 L C 2.924 179.705 176.870 -0.149 0.000 1.094 64 L CA 1.637 56.382 54.840 -0.159 0.000 0.763 64 L CB -0.953 40.962 42.059 -0.240 0.000 0.908 64 L HN 0.648 nan 8.230 nan 0.000 0.437 65 T N -5.965 108.484 114.554 -0.174 0.000 2.990 65 T HA 0.041 4.391 4.350 0.000 0.000 0.250 65 T C 0.425 175.077 174.700 -0.081 0.000 1.041 65 T CA -0.165 61.861 62.100 -0.123 0.000 1.010 65 T CB 0.309 69.095 68.868 -0.137 0.000 1.003 65 T HN 0.004 nan 8.240 nan 0.000 0.499 66 D N 1.680 122.032 120.400 -0.079 0.000 2.363 66 D HA 0.382 5.022 4.640 0.000 0.000 0.258 66 D C -2.309 173.963 176.300 -0.047 0.000 1.259 66 D CA -2.373 51.596 54.000 -0.052 0.000 0.921 66 D CB 1.901 42.675 40.800 -0.043 0.000 1.201 66 D HN -0.093 nan 8.370 nan 0.000 0.524 67 P HA -0.150 nan 4.420 nan 0.000 0.218 67 P C 1.430 178.713 177.300 -0.028 0.000 1.148 67 P CA 1.023 64.103 63.100 -0.033 0.000 0.822 67 P CB 0.163 31.847 31.700 -0.026 0.000 0.784 68 S N -0.694 114.990 115.700 -0.026 0.000 2.469 68 S HA -0.137 4.333 4.470 0.000 0.000 0.238 68 S C 1.796 176.379 174.600 -0.028 0.000 0.998 68 S CA 0.809 58.996 58.200 -0.022 0.000 0.957 68 S CB -0.891 62.299 63.200 -0.017 0.000 0.764 68 S HN 0.054 nan 8.310 nan 0.000 0.514 69 K N 1.268 121.647 120.400 -0.035 0.000 2.218 69 K HA 0.052 4.373 4.320 0.000 0.000 0.205 69 K C 1.506 178.074 176.600 -0.053 0.000 1.046 69 K CA 0.901 57.160 56.287 -0.048 0.000 0.933 69 K CB -0.505 31.964 32.500 -0.053 0.000 0.728 69 K HN 0.521 nan 8.250 nan 0.000 0.454 70 L N 0.772 121.970 121.223 -0.041 0.000 2.653 70 L HA 0.022 4.362 4.340 0.000 0.000 0.231 70 L C 0.880 177.733 176.870 -0.029 0.000 1.153 70 L CA -0.165 54.653 54.840 -0.038 0.000 0.933 70 L CB -0.047 41.995 42.059 -0.029 0.000 1.175 70 L HN -0.077 nan 8.230 nan 0.000 0.473 71 D N 0.321 120.705 120.400 -0.026 0.000 2.178 71 D HA -0.148 4.492 4.640 0.000 0.000 0.201 71 D C 2.208 178.497 176.300 -0.019 0.000 0.980 71 D CA 1.576 55.565 54.000 -0.018 0.000 0.842 71 D CB 0.106 40.897 40.800 -0.015 0.000 0.948 71 D HN 0.326 nan 8.370 nan 0.000 0.472 72 S N -0.720 114.963 115.700 -0.029 0.000 2.607 72 S HA 0.299 4.769 4.470 0.000 0.000 0.224 72 S C 1.030 175.611 174.600 -0.031 0.000 0.969 72 S CA 0.257 58.439 58.200 -0.030 0.000 0.927 72 S CB 0.315 63.490 63.200 -0.042 0.000 0.772 72 S HN 0.270 nan 8.310 nan 0.000 0.533 73 G N 0.494 109.275 108.800 -0.031 0.000 2.196 73 G HA2 0.156 4.116 3.960 0.000 0.000 0.215 73 G HA3 0.156 4.116 3.960 0.000 0.000 0.215 73 G C -0.218 174.662 174.900 -0.033 0.000 1.640 73 G CA -0.838 44.245 45.100 -0.028 0.000 0.946 73 G HN 0.060 nan 8.290 nan 0.000 0.710 74 K N 0.284 120.677 120.400 -0.012 0.000 2.243 74 K HA 0.056 4.376 4.320 0.000 0.000 0.201 74 K C 0.843 177.443 176.600 -0.000 0.000 1.051 74 K CA 0.400 56.684 56.287 -0.006 0.000 0.970 74 K CB 0.374 32.879 32.500 0.008 0.000 0.755 74 K HN 0.614 nan 8.250 nan 0.000 0.465 75 E N 1.515 121.718 120.200 0.005 0.000 2.376 75 E HA 0.075 4.425 4.350 0.000 0.000 0.266 75 E C -0.680 175.861 176.600 -0.099 0.000 1.009 75 E CA 0.121 56.539 56.400 0.030 0.000 0.902 75 E CB 0.624 30.406 29.700 0.138 0.000 0.972 75 E HN 0.103 nan 8.360 nan 0.000 0.439 76 L N 6.024 127.238 121.223 -0.015 0.000 2.324 76 L HA 0.396 4.736 4.340 0.000 0.000 0.274 76 L C -0.026 176.877 176.870 0.055 0.000 1.012 76 L CA -0.519 54.282 54.840 -0.065 0.000 0.859 76 L CB 0.235 42.347 42.059 0.089 0.000 1.224 76 L HN 0.600 nan 8.230 nan 0.000 0.429 77 H N 2.575 121.652 119.070 0.012 0.000 2.960 77 H HA 0.644 5.200 4.556 0.000 0.000 0.323 77 H C -1.536 173.789 175.328 -0.006 0.000 1.326 77 H CA -1.063 55.016 56.048 0.053 0.000 1.124 77 H CB 2.291 32.099 29.762 0.077 0.000 1.853 77 H HN 0.302 nan 8.280 nan 0.000 0.536 78 I N 1.566 122.301 120.570 0.276 0.000 2.466 78 I HA 0.256 4.427 4.170 0.000 0.000 0.289 78 I C -0.882 175.314 176.117 0.132 0.000 1.026 78 I CA -0.464 60.928 61.300 0.152 0.000 1.078 78 I CB 1.966 40.009 38.000 0.073 0.000 1.249 78 I HN 0.490 nan 8.210 nan 0.000 0.429 79 N N 6.632 125.371 118.700 0.065 0.000 2.321 79 N HA 0.659 5.399 4.740 0.000 0.000 0.299 79 N C -1.364 174.051 175.510 -0.157 0.000 1.048 79 N CA -0.772 52.243 53.050 -0.058 0.000 0.836 79 N CB 2.232 40.585 38.487 -0.222 0.000 1.269 79 N HN 0.338 nan 8.380 nan 0.000 0.486 80 L N 3.174 124.310 121.223 -0.144 0.000 2.305 80 L HA 0.565 4.905 4.340 0.000 0.000 0.284 80 L C -0.752 175.994 176.870 -0.207 0.000 1.013 80 L CA -0.580 54.184 54.840 -0.127 0.000 0.819 80 L CB 1.125 43.170 42.059 -0.024 0.000 1.227 80 L HN 0.450 nan 8.230 nan 0.000 0.417 81 I N 5.195 125.624 120.570 -0.236 0.000 2.466 81 I HA 0.324 4.494 4.170 0.000 0.000 0.279 81 I C -2.361 173.714 176.117 -0.070 0.000 1.033 81 I CA -1.755 59.406 61.300 -0.232 0.000 1.123 81 I CB 1.858 39.614 38.000 -0.406 0.000 1.237 81 I HN 0.319 nan 8.210 nan 0.000 0.460 82 P HA 0.217 nan 4.420 nan 0.000 0.282 82 P C -1.016 176.302 177.300 0.030 0.000 1.249 82 P CA -0.488 62.627 63.100 0.026 0.000 0.806 82 P CB 1.358 33.090 31.700 0.053 0.000 0.984 83 N N 2.174 120.885 118.700 0.020 0.000 2.581 83 N HA 0.117 4.857 4.740 0.000 0.000 0.279 83 N C 0.431 175.956 175.510 0.024 0.000 1.124 83 N CA -0.320 52.745 53.050 0.024 0.000 0.833 83 N CB 1.066 39.563 38.487 0.016 0.000 1.338 83 N HN 0.153 nan 8.380 nan 0.000 0.533 84 K N 1.390 121.807 120.400 0.029 0.000 2.217 84 K HA -0.110 4.210 4.320 0.000 0.000 0.202 84 K C 1.502 178.119 176.600 0.027 0.000 1.051 84 K CA 0.896 57.200 56.287 0.027 0.000 0.952 84 K CB 0.359 32.874 32.500 0.025 0.000 0.736 84 K HN 0.550 nan 8.250 nan 0.000 0.453 85 Q N 1.143 120.960 119.800 0.029 0.000 2.079 85 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 85 Q C 0.840 176.861 176.000 0.035 0.000 0.974 85 Q CA 1.783 57.604 55.803 0.030 0.000 0.840 85 Q CB 0.231 28.987 28.738 0.029 0.000 0.898 85 Q HN 0.178 nan 8.270 nan 0.000 0.430 86 D N -0.263 120.159 120.400 0.038 0.000 2.348 86 D HA -0.003 4.637 4.640 0.000 0.000 0.211 86 D C -0.039 176.295 176.300 0.056 0.000 0.998 86 D CA 0.235 54.266 54.000 0.052 0.000 0.873 86 D CB 0.030 40.859 40.800 0.048 0.000 0.925 86 D HN 0.200 nan 8.370 nan 0.000 0.524 87 R N 0.873 121.395 120.500 0.038 0.000 3.264 87 R HA -0.163 4.178 4.340 0.000 0.000 0.251 87 R C -1.004 175.302 176.300 0.010 0.000 0.971 87 R CA 0.903 57.023 56.100 0.032 0.000 0.658 87 R CB -2.193 28.134 30.300 0.044 0.000 1.095 87 R HN 0.320 nan 8.270 nan 0.000 0.443 88 T N -1.681 112.859 114.554 -0.023 0.000 2.876 88 T HA 0.624 4.974 4.350 0.000 0.000 0.289 88 T C -0.463 174.199 174.700 -0.064 0.000 1.014 88 T CA -1.135 60.905 62.100 -0.101 0.000 0.986 88 T CB 2.269 71.029 68.868 -0.179 0.000 1.021 88 T HN 0.162 nan 8.240 nan 0.000 0.458 89 L N 2.297 123.475 121.223 -0.074 0.000 2.325 89 L HA 0.675 5.015 4.340 0.000 0.000 0.281 89 L C -0.495 176.337 176.870 -0.063 0.000 1.004 89 L CA -0.016 54.809 54.840 -0.026 0.000 0.823 89 L CB 1.743 43.835 42.059 0.055 0.000 1.236 89 L HN 0.948 nan 8.230 nan 0.000 0.415 90 T N 6.174 120.683 114.554 -0.075 0.000 2.797 90 T HA 0.618 4.968 4.350 0.000 0.000 0.279 90 T C -0.424 174.223 174.700 -0.089 0.000 0.991 90 T CA -0.088 61.958 62.100 -0.089 0.000 0.979 90 T CB 0.923 69.725 68.868 -0.110 0.000 0.943 90 T HN 0.322 nan 8.240 nan 0.000 0.444 91 I N 3.572 124.107 120.570 -0.059 0.000 2.330 91 I HA 0.393 4.563 4.170 0.000 0.000 0.289 91 I C -0.322 175.762 176.117 -0.056 0.000 1.001 91 I CA -0.508 60.758 61.300 -0.056 0.000 1.193 91 I CB 1.394 39.377 38.000 -0.028 0.000 1.345 91 I HN 0.314 nan 8.210 nan 0.000 0.461 92 V N 5.521 125.393 119.914 -0.069 0.000 2.555 92 V HA 0.644 4.764 4.120 0.000 0.000 0.302 92 V C -0.630 175.456 176.094 -0.013 0.000 1.038 92 V CA -0.597 61.676 62.300 -0.044 0.000 0.887 92 V CB 1.839 33.630 31.823 -0.054 0.000 0.991 92 V HN 0.872 nan 8.190 nan 0.000 0.434 93 D N 1.069 121.446 120.400 -0.038 0.000 2.523 93 D HA 0.516 5.156 4.640 0.000 0.000 0.236 93 D C 0.123 176.340 176.300 -0.138 0.000 1.094 93 D CA -0.385 53.566 54.000 -0.081 0.000 0.942 93 D CB 2.001 42.730 40.800 -0.119 0.000 1.447 93 D HN 0.500 nan 8.370 nan 0.000 0.479 94 T N -1.923 112.479 114.554 -0.252 0.000 3.258 94 T HA 0.516 4.866 4.350 0.000 0.000 0.263 94 T C 0.948 175.512 174.700 -0.226 0.000 0.983 94 T CA -0.459 61.485 62.100 -0.260 0.000 0.907 94 T CB -0.272 68.350 68.868 -0.411 0.000 1.096 94 T HN 0.548 nan 8.240 nan 0.000 0.556 95 G N 0.998 109.675 108.800 -0.206 0.000 2.486 95 G HA2 0.411 4.371 3.960 0.000 0.000 0.272 95 G HA3 0.411 4.371 3.960 0.000 0.000 0.272 95 G C 0.821 175.633 174.900 -0.148 0.000 1.426 95 G CA -0.665 44.320 45.100 -0.191 0.000 1.058 95 G HN 0.416 nan 8.290 nan 0.000 0.531 96 I N -0.215 120.279 120.570 -0.127 0.000 2.614 96 I HA 0.170 4.340 4.170 0.000 0.000 0.258 96 I C 1.448 177.490 176.117 -0.125 0.000 1.189 96 I CA 1.499 62.713 61.300 -0.144 0.000 1.462 96 I CB -0.533 37.416 38.000 -0.086 0.000 1.092 96 I HN 0.963 nan 8.210 nan 0.000 0.442 97 G N 0.859 109.630 108.800 -0.048 0.000 2.782 97 G HA2 -0.267 3.694 3.960 0.000 0.000 0.228 97 G HA3 -0.267 3.694 3.960 0.000 0.000 0.228 97 G C -0.455 174.517 174.900 0.120 0.000 1.372 97 G CA -0.195 44.916 45.100 0.018 0.000 0.862 97 G HN 0.225 nan 8.290 nan 0.000 0.547 98 M N 0.907 120.563 119.600 0.094 0.000 2.464 98 M HA 0.482 4.962 4.480 0.000 0.000 0.308 98 M C 0.830 177.134 176.300 0.007 0.000 1.127 98 M CA -0.353 54.957 55.300 0.016 0.000 0.913 98 M CB 2.525 35.065 32.600 -0.101 0.000 1.689 98 M HN 1.085 nan 8.290 nan 0.000 0.445 99 T N -1.679 112.781 114.554 -0.157 0.000 2.788 99 T HA 0.234 4.584 4.350 0.000 0.000 0.287 99 T C 0.958 175.557 174.700 -0.168 0.000 1.007 99 T CA -0.533 61.472 62.100 -0.159 0.000 1.005 99 T CB 1.235 69.937 68.868 -0.277 0.000 1.012 99 T HN 0.830 nan 8.240 nan 0.000 0.530 100 K N 0.435 120.681 120.400 -0.258 0.000 2.063 100 K HA -0.141 4.179 4.320 0.000 0.000 0.208 100 K C 2.473 178.894 176.600 -0.298 0.000 1.048 100 K CA 1.392 57.374 56.287 -0.509 0.000 0.928 100 K CB -0.906 31.113 32.500 -0.801 0.000 0.713 100 K HN 0.741 nan 8.250 nan 0.000 0.442 101 A N 1.646 124.338 122.820 -0.213 0.000 1.908 101 A HA -0.219 4.102 4.320 0.000 0.000 0.218 101 A C 1.712 179.198 177.584 -0.163 0.000 1.181 101 A CA 2.081 54.023 52.037 -0.159 0.000 0.627 101 A CB -0.634 18.295 19.000 -0.119 0.000 0.818 101 A HN 0.411 nan 8.150 nan 0.000 0.445 102 D N 0.071 120.364 120.400 -0.179 0.000 2.092 102 D HA -0.148 4.493 4.640 0.000 0.000 0.193 102 D C 1.990 178.155 176.300 -0.226 0.000 0.994 102 D CA 1.202 55.092 54.000 -0.183 0.000 0.828 102 D CB -0.435 40.256 40.800 -0.182 0.000 0.963 102 D HN 0.448 nan 8.370 nan 0.000 0.450 103 L N 0.505 121.585 121.223 -0.239 0.000 1.989 103 L HA -0.186 4.154 4.340 0.000 0.000 0.211 103 L C 2.611 179.321 176.870 -0.266 0.000 1.071 103 L CA 0.934 55.602 54.840 -0.285 0.000 0.749 103 L CB -0.342 41.632 42.059 -0.143 0.000 0.890 103 L HN 0.041 nan 8.230 nan 0.000 0.431 104 I N -0.480 119.965 120.570 -0.207 0.000 2.286 104 I HA -0.251 3.919 4.170 0.000 0.000 0.248 104 I C 0.963 176.995 176.117 -0.141 0.000 1.115 104 I CA 0.931 62.105 61.300 -0.210 0.000 1.392 104 I CB -0.292 37.512 38.000 -0.326 0.000 1.065 104 I HN 0.296 nan 8.210 nan 0.000 0.418 105 N N 3.337 121.956 118.700 -0.135 0.000 3.243 105 N HA 0.005 4.745 4.740 0.000 0.000 0.310 105 N C -0.559 174.892 175.510 -0.098 0.000 1.313 105 N CA 0.215 53.217 53.050 -0.081 0.000 1.204 105 N CB -0.299 38.145 38.487 -0.072 0.000 1.483 105 N HN 0.292 nan 8.380 nan 0.000 0.553 106 N N 0.784 119.420 118.700 -0.105 0.000 2.725 106 N HA -0.210 4.530 4.740 0.000 0.000 0.251 106 N C -0.233 175.136 175.510 -0.235 0.000 1.031 106 N CA 0.333 53.347 53.050 -0.060 0.000 0.720 106 N CB -1.296 37.248 38.487 0.094 0.000 0.930 106 N HN 0.443 nan 8.380 nan 0.000 0.543 107 L N -1.951 119.002 121.223 -0.450 0.000 3.739 107 L HA -0.271 4.070 4.340 0.000 0.000 0.442 107 L C 1.360 178.012 176.870 -0.363 0.000 1.241 107 L CA 1.246 55.736 54.840 -0.584 0.000 0.819 107 L CB -2.100 39.326 42.059 -1.055 0.000 1.679 107 L HN 0.659 nan 8.230 nan 0.000 0.889 108 G N -2.056 106.601 108.800 -0.238 0.000 2.155 108 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 108 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 108 G C 0.360 175.195 174.900 -0.108 0.000 0.983 108 G CA 0.884 45.890 45.100 -0.157 0.000 0.676 108 G HN 1.044 nan 8.290 nan 0.000 0.528 109 T N -1.620 112.880 114.554 -0.090 0.000 2.944 109 T HA 0.676 5.026 4.350 0.000 0.000 0.284 109 T C 1.023 175.725 174.700 0.003 0.000 1.010 109 T CA -0.502 61.582 62.100 -0.026 0.000 1.025 109 T CB 1.678 70.563 68.868 0.029 0.000 1.079 109 T HN 1.090 nan 8.240 nan 0.000 0.516 110 I N -0.285 120.298 120.570 0.022 0.000 2.781 110 I HA 0.570 4.740 4.170 0.000 0.000 0.303 110 I C 1.519 177.666 176.117 0.049 0.000 1.161 110 I CA -1.073 60.245 61.300 0.029 0.000 1.341 110 I CB -0.423 37.592 38.000 0.025 0.000 1.585 110 I HN 0.712 nan 8.210 nan 0.000 0.567 111 A N 3.059 125.915 122.820 0.060 0.000 1.978 111 A HA -0.200 4.121 4.320 0.000 0.000 0.220 111 A C 2.437 180.034 177.584 0.022 0.000 1.170 111 A CA 1.672 53.746 52.037 0.062 0.000 0.636 111 A CB -0.239 18.806 19.000 0.076 0.000 0.810 111 A HN 0.706 nan 8.150 nan 0.000 0.448 112 K N 0.264 120.678 120.400 0.024 0.000 1.984 112 K HA -0.154 4.166 4.320 0.000 0.000 0.209 112 K C 2.398 179.008 176.600 0.017 0.000 1.046 112 K CA 1.879 58.175 56.287 0.015 0.000 0.934 112 K CB -0.230 32.283 32.500 0.022 0.000 0.717 112 K HN 0.603 nan 8.250 nan 0.000 0.438 113 S N -0.378 115.339 115.700 0.028 0.000 2.383 113 S HA -0.054 4.416 4.470 0.000 0.000 0.227 113 S C 2.193 176.825 174.600 0.055 0.000 1.026 113 S CA 0.948 59.169 58.200 0.034 0.000 0.981 113 S CB -0.749 62.473 63.200 0.036 0.000 0.818 113 S HN 0.475 nan 8.310 nan 0.000 0.472 114 G N 1.555 110.400 108.800 0.075 0.000 2.421 114 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 114 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 114 G C 1.494 176.460 174.900 0.110 0.000 1.171 114 G CA 1.431 46.607 45.100 0.127 0.000 0.775 114 G HN 0.539 nan 8.290 nan 0.000 0.543 115 T N 0.376 114.968 114.554 0.064 0.000 2.720 115 T HA -0.103 4.247 4.350 0.000 0.000 0.268 115 T C 2.208 176.901 174.700 -0.012 0.000 1.037 115 T CA 1.550 63.680 62.100 0.049 0.000 1.144 115 T CB -0.162 68.696 68.868 -0.017 0.000 0.864 115 T HN 0.380 nan 8.240 nan 0.000 0.444 116 K N 1.043 121.429 120.400 -0.024 0.000 2.032 116 K HA -0.109 4.211 4.320 0.000 0.000 0.209 116 K C 2.511 179.055 176.600 -0.093 0.000 1.048 116 K CA 1.456 57.711 56.287 -0.054 0.000 0.927 116 K CB -0.357 32.127 32.500 -0.026 0.000 0.712 116 K HN 0.292 nan 8.250 nan 0.000 0.441 117 A N 0.680 123.460 122.820 -0.067 0.000 1.933 117 A HA -0.155 4.165 4.320 0.000 0.000 0.218 117 A C 1.968 179.245 177.584 -0.513 0.000 1.175 117 A CA 1.195 53.163 52.037 -0.115 0.000 0.628 117 A CB -0.742 18.324 19.000 0.109 0.000 0.814 117 A HN 0.523 nan 8.150 nan 0.000 0.444 118 F N 0.356 119.776 119.950 -0.884 0.000 2.134 118 F HA -0.152 4.375 4.527 0.000 0.000 0.299 118 F C 2.178 177.610 175.800 -0.614 0.000 1.097 118 F CA 1.524 58.781 58.000 -1.238 0.000 1.264 118 F CB -0.375 38.254 39.000 -0.619 0.000 1.001 118 F HN 0.096 nan 8.300 nan 0.000 0.479 119 M N 0.231 119.565 119.600 -0.443 0.000 2.086 119 M HA -0.187 4.293 4.480 0.000 0.000 0.261 119 M C 2.120 178.236 176.300 -0.307 0.000 1.067 119 M CA 1.543 56.593 55.300 -0.417 0.000 1.116 119 M CB -1.549 30.895 32.600 -0.260 0.000 1.348 119 M HN 0.200 nan 8.290 nan 0.000 0.407 120 E N 0.320 120.383 120.200 -0.227 0.000 2.130 120 E HA -0.175 4.175 4.350 0.000 0.000 0.196 120 E C 2.041 178.558 176.600 -0.138 0.000 0.998 120 E CA 1.480 57.792 56.400 -0.148 0.000 0.806 120 E CB -0.140 29.503 29.700 -0.094 0.000 0.738 120 E HN 0.529 nan 8.360 nan 0.000 0.459 121 A N 0.788 123.486 122.820 -0.203 0.000 1.898 121 A HA -0.118 4.202 4.320 0.000 0.000 0.216 121 A C 2.146 179.679 177.584 -0.085 0.000 1.181 121 A CA 0.851 52.837 52.037 -0.084 0.000 0.620 121 A CB -0.513 18.465 19.000 -0.036 0.000 0.819 121 A HN 0.139 nan 8.150 nan 0.000 0.442 122 L N -1.043 120.041 121.223 -0.232 0.000 2.131 122 L HA -0.233 4.107 4.340 0.000 0.000 0.210 122 L C 2.817 179.604 176.870 -0.138 0.000 1.092 122 L CA 1.586 56.291 54.840 -0.225 0.000 0.759 122 L CB -0.405 41.395 42.059 -0.431 0.000 0.903 122 L HN 0.424 nan 8.230 nan 0.000 0.435 123 Q N 0.298 120.016 119.800 -0.136 0.000 2.124 123 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 123 Q C 1.714 177.686 176.000 -0.046 0.000 0.977 123 Q CA 1.636 57.387 55.803 -0.086 0.000 0.850 123 Q CB -0.114 28.573 28.738 -0.085 0.000 0.901 123 Q HN 0.440 nan 8.270 nan 0.000 0.429 124 A N -1.402 121.399 122.820 -0.032 0.000 2.476 124 A HA 0.519 4.839 4.320 0.000 0.000 0.263 124 A C 1.063 178.657 177.584 0.016 0.000 1.342 124 A CA 0.489 52.525 52.037 -0.002 0.000 0.926 124 A CB -0.731 18.276 19.000 0.012 0.000 1.019 124 A HN 0.497 nan 8.150 nan 0.000 0.515 125 G N -1.972 106.833 108.800 0.009 0.000 2.176 125 G HA2 0.101 4.061 3.960 0.000 0.000 0.232 125 G HA3 0.101 4.061 3.960 0.000 0.000 0.232 125 G C 0.560 175.490 174.900 0.050 0.000 0.986 125 G CA 0.137 45.253 45.100 0.027 0.000 0.643 125 G HN 1.569 nan 8.290 nan 0.000 0.522 126 A N 0.143 123.000 122.820 0.060 0.000 2.366 126 A HA 0.590 4.910 4.320 0.000 0.000 0.250 126 A C 0.499 178.135 177.584 0.087 0.000 1.099 126 A CA 0.896 53.000 52.037 0.112 0.000 0.794 126 A CB 0.373 19.489 19.000 0.195 0.000 1.056 126 A HN 1.134 nan 8.150 nan 0.000 0.499 127 D N -1.402 119.078 120.400 0.134 0.000 2.533 127 D HA 0.330 4.970 4.640 0.000 0.000 0.247 127 D C 0.609 176.972 176.300 0.105 0.000 1.056 127 D CA -0.674 53.378 54.000 0.087 0.000 1.054 127 D CB 0.440 41.324 40.800 0.139 0.000 1.400 127 D HN 0.248 nan 8.370 nan 0.000 0.533 128 I N 0.482 120.964 120.570 -0.147 0.000 2.335 128 I HA -0.277 3.893 4.170 0.000 0.000 0.251 128 I C 2.239 178.334 176.117 -0.036 0.000 1.129 128 I CA 1.705 62.929 61.300 -0.128 0.000 1.402 128 I CB -0.290 37.276 38.000 -0.724 0.000 1.069 128 I HN 0.508 nan 8.210 nan 0.000 0.424 129 S N 0.726 116.427 115.700 0.002 0.000 2.440 129 S HA -0.166 4.305 4.470 0.000 0.000 0.238 129 S C 1.770 176.396 174.600 0.043 0.000 1.010 129 S CA 0.984 59.235 58.200 0.085 0.000 0.972 129 S CB -0.447 62.860 63.200 0.178 0.000 0.774 129 S HN 0.465 nan 8.310 nan 0.000 0.501 130 M N 0.609 120.270 119.600 0.102 0.000 2.561 130 M HA 0.339 4.819 4.480 0.000 0.000 0.238 130 M C 1.772 178.053 176.300 -0.031 0.000 1.131 130 M CA 0.125 55.473 55.300 0.080 0.000 1.046 130 M CB -0.419 32.316 32.600 0.226 0.000 1.532 130 M HN 0.344 nan 8.290 nan 0.000 0.497 131 I N 0.825 121.261 120.570 -0.224 0.000 2.181 131 I HA -0.299 3.871 4.170 0.000 0.000 0.247 131 I C 2.152 178.072 176.117 -0.328 0.000 1.081 131 I CA 1.888 62.781 61.300 -0.679 0.000 1.340 131 I CB -0.177 37.463 38.000 -0.600 0.000 1.036 131 I HN 0.382 nan 8.210 nan 0.000 0.417 132 G N -0.588 108.079 108.800 -0.223 0.000 2.448 132 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 132 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 132 G C 1.430 176.187 174.900 -0.239 0.000 1.127 132 G CA 0.474 45.468 45.100 -0.176 0.000 0.766 132 G HN 0.554 nan 8.290 nan 0.000 0.552 133 Q N -0.791 118.762 119.800 -0.411 0.000 2.437 133 Q HA 0.015 4.355 4.340 0.000 0.000 0.210 133 Q C 0.893 176.423 176.000 -0.783 0.000 0.972 133 Q CA 0.576 55.997 55.803 -0.637 0.000 0.903 133 Q CB -0.050 28.165 28.738 -0.872 0.000 0.967 133 Q HN 0.635 nan 8.270 nan 0.000 0.486 134 F N -1.294 118.588 119.950 -0.114 0.000 2.654 134 F HA 0.349 4.876 4.527 0.000 0.000 0.303 134 F C 1.296 177.062 175.800 -0.057 0.000 1.099 134 F CA 0.127 58.085 58.000 -0.070 0.000 1.270 134 F CB 0.758 39.721 39.000 -0.061 0.000 1.024 134 F HN 0.018 nan 8.300 nan 0.000 0.548 135 G N 0.840 109.649 108.800 0.015 0.000 2.148 135 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 135 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 135 G C 0.490 175.428 174.900 0.064 0.000 0.981 135 G CA 0.515 45.628 45.100 0.021 0.000 0.670 135 G HN 0.690 nan 8.290 nan 0.000 0.528 136 V N -2.723 117.239 119.914 0.081 0.000 2.909 136 V HA 0.727 4.847 4.120 0.000 0.000 0.362 136 V C 1.694 177.889 176.094 0.167 0.000 1.356 136 V CA 0.928 63.350 62.300 0.204 0.000 1.195 136 V CB 0.102 32.062 31.823 0.228 0.000 1.256 136 V HN 0.786 nan 8.190 nan 0.000 0.567 137 G N 0.533 109.357 108.800 0.040 0.000 2.443 137 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 137 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 137 G C 1.086 175.986 174.900 0.000 0.000 1.131 137 G CA 1.082 46.174 45.100 -0.013 0.000 0.775 137 G HN 0.626 nan 8.290 nan 0.000 0.547 138 F N 1.131 120.987 119.950 -0.157 0.000 2.115 138 F HA -0.201 4.326 4.527 0.000 0.000 0.300 138 F C 2.186 177.841 175.800 -0.242 0.000 1.092 138 F CA 1.335 59.158 58.000 -0.295 0.000 1.245 138 F CB -0.231 38.438 39.000 -0.552 0.000 0.995 138 F HN 0.230 nan 8.300 nan 0.000 0.481 139 Y N 0.475 120.742 120.300 -0.054 0.000 2.571 139 Y HA -0.098 4.452 4.550 0.000 0.000 0.294 139 Y C 2.809 178.692 175.900 -0.029 0.000 1.141 139 Y CA 0.919 58.998 58.100 -0.035 0.000 1.308 139 Y CB -1.133 37.373 38.460 0.076 0.000 1.002 139 Y HN 0.240 nan 8.280 nan 0.000 0.551 140 S N -0.190 115.523 115.700 0.022 0.000 2.469 140 S HA -0.205 4.265 4.470 0.000 0.000 0.238 140 S C 2.233 176.794 174.600 -0.065 0.000 0.998 140 S CA 0.629 58.838 58.200 0.015 0.000 0.957 140 S CB -0.586 62.620 63.200 0.010 0.000 0.764 140 S HN 0.389 nan 8.310 nan 0.000 0.514 141 A N 0.863 123.527 122.820 -0.261 0.000 1.986 141 A HA -0.075 4.245 4.320 0.000 0.000 0.220 141 A C 1.778 179.068 177.584 -0.490 0.000 1.171 141 A CA 1.444 53.207 52.037 -0.457 0.000 0.640 141 A CB -1.145 17.401 19.000 -0.756 0.000 0.811 141 A HN 0.689 nan 8.150 nan 0.000 0.451 142 Y N -0.106 120.083 120.300 -0.185 0.000 2.578 142 Y HA 0.092 4.642 4.550 0.000 0.000 0.297 142 Y C 1.841 177.689 175.900 -0.087 0.000 1.176 142 Y CA 0.342 58.382 58.100 -0.099 0.000 1.315 142 Y CB -0.391 38.056 38.460 -0.022 0.000 1.031 142 Y HN 0.216 nan 8.280 nan 0.000 0.524 143 L N -0.739 120.473 121.223 -0.017 0.000 2.083 143 L HA -0.177 4.163 4.340 0.000 0.000 0.209 143 L C 1.982 178.780 176.870 -0.119 0.000 1.083 143 L CA 1.482 56.307 54.840 -0.025 0.000 0.752 143 L CB -0.421 41.646 42.059 0.014 0.000 0.899 143 L HN 0.300 nan 8.230 nan 0.000 0.433 144 V N -5.165 114.558 119.914 -0.318 0.000 3.539 144 V HA 0.465 4.585 4.120 0.000 0.000 0.262 144 V C 0.775 176.701 176.094 -0.279 0.000 1.381 144 V CA 0.016 62.099 62.300 -0.362 0.000 1.060 144 V CB 0.029 31.378 31.823 -0.791 0.000 0.842 144 V HN 0.099 nan 8.190 nan 0.000 0.445 145 A N 1.689 124.321 122.820 -0.314 0.000 2.305 145 A HA 0.635 4.955 4.320 0.000 0.000 0.322 145 A C 1.013 178.552 177.584 -0.075 0.000 1.187 145 A CA 0.171 52.068 52.037 -0.233 0.000 0.825 145 A CB 0.912 19.684 19.000 -0.380 0.000 1.164 145 A HN 0.579 nan 8.150 nan 0.000 0.498 146 E N 1.812 122.025 120.200 0.022 0.000 2.230 146 E HA 0.020 4.371 4.350 0.000 0.000 0.192 146 E C 0.475 177.174 176.600 0.165 0.000 0.987 146 E CA 0.771 57.236 56.400 0.107 0.000 0.841 146 E CB 0.178 29.926 29.700 0.081 0.000 0.783 146 E HN 0.496 nan 8.360 nan 0.000 0.481 147 K N 0.523 121.003 120.400 0.133 0.000 2.498 147 K HA 0.428 4.748 4.320 0.000 0.000 0.254 147 K C -1.919 174.808 176.600 0.211 0.000 0.933 147 K CA -0.751 55.646 56.287 0.184 0.000 0.806 147 K CB 2.725 35.248 32.500 0.038 0.000 1.301 147 K HN -0.039 nan 8.250 nan 0.000 0.432 148 V N 2.336 122.407 119.914 0.261 0.000 2.588 148 V HA 0.439 4.559 4.120 0.000 0.000 0.304 148 V C -0.828 175.557 176.094 0.486 0.000 1.042 148 V CA -0.702 61.771 62.300 0.289 0.000 0.877 148 V CB 1.999 33.897 31.823 0.125 0.000 0.996 148 V HN 0.872 nan 8.190 nan 0.000 0.425 149 T N 3.974 118.784 114.554 0.427 0.000 2.792 149 T HA 0.610 4.960 4.350 0.000 0.000 0.280 149 T C -0.494 174.427 174.700 0.368 0.000 0.990 149 T CA -0.447 61.904 62.100 0.418 0.000 0.960 149 T CB 1.643 70.730 68.868 0.364 0.000 0.939 149 T HN 0.346 nan 8.240 nan 0.000 0.439 150 V N 5.217 125.396 119.914 0.442 0.000 2.378 150 V HA 0.429 4.549 4.120 0.000 0.000 0.288 150 V C -0.431 175.787 176.094 0.206 0.000 1.016 150 V CA -0.920 61.530 62.300 0.249 0.000 0.840 150 V CB 1.177 33.048 31.823 0.080 0.000 0.994 150 V HN 0.741 nan 8.190 nan 0.000 0.431 151 I N 3.883 124.533 120.570 0.132 0.000 2.359 151 I HA 0.616 4.787 4.170 0.000 0.000 0.294 151 I C 0.226 176.387 176.117 0.072 0.000 0.987 151 I CA 0.108 61.476 61.300 0.114 0.000 1.225 151 I CB 1.451 39.503 38.000 0.086 0.000 1.366 151 I HN 0.622 nan 8.210 nan 0.000 0.466 152 T N 5.193 119.800 114.554 0.088 0.000 2.923 152 T HA 0.565 4.915 4.350 0.000 0.000 0.311 152 T C -1.232 173.522 174.700 0.090 0.000 1.183 152 T CA -0.636 61.501 62.100 0.063 0.000 1.020 152 T CB 1.837 70.727 68.868 0.036 0.000 1.165 152 T HN 0.586 nan 8.240 nan 0.000 0.482 153 K N 2.570 123.010 120.400 0.068 0.000 2.601 153 K HA 0.431 4.751 4.320 0.000 0.000 0.249 153 K C -1.611 175.040 176.600 0.086 0.000 0.966 153 K CA -0.721 55.613 56.287 0.078 0.000 0.827 153 K CB 0.759 33.279 32.500 0.032 0.000 1.178 153 K HN 0.697 nan 8.250 nan 0.000 0.437 154 H N 3.599 122.684 119.070 0.025 0.000 2.499 154 H HA 0.351 4.907 4.556 0.000 0.000 0.340 154 H C 0.130 175.466 175.328 0.013 0.000 1.148 154 H CA -0.314 55.740 56.048 0.009 0.000 1.215 154 H CB 1.582 31.351 29.762 0.011 0.000 1.529 154 H HN 0.667 nan 8.280 nan 0.000 0.510 155 N N 2.126 120.726 118.700 -0.168 0.000 2.192 155 N HA -0.152 4.588 4.740 0.000 0.000 0.188 155 N C 0.246 175.840 175.510 0.140 0.000 1.013 155 N CA 1.211 54.246 53.050 -0.026 0.000 0.863 155 N CB 0.113 38.534 38.487 -0.110 0.000 0.990 155 N HN 0.602 nan 8.380 nan 0.000 0.430 156 D N -0.245 120.384 120.400 0.382 0.000 2.325 156 D HA 0.100 4.740 4.640 0.000 0.000 0.225 156 D C -0.121 176.270 176.300 0.151 0.000 1.096 156 D CA 0.343 54.479 54.000 0.227 0.000 0.844 156 D CB 0.355 41.272 40.800 0.194 0.000 0.925 156 D HN 0.164 nan 8.370 nan 0.000 0.513 157 D N -0.539 119.966 120.400 0.175 0.000 2.677 157 D HA 0.160 4.801 4.640 0.000 0.000 0.298 157 D C -0.483 175.903 176.300 0.143 0.000 1.250 157 D CA -0.427 53.670 54.000 0.162 0.000 0.888 157 D CB 1.611 42.518 40.800 0.179 0.000 1.397 157 D HN -0.350 nan 8.370 nan 0.000 0.461 158 E N 0.213 120.495 120.200 0.136 0.000 2.322 158 E HA 0.181 4.531 4.350 0.000 0.000 0.257 158 E C -0.307 176.224 176.600 -0.114 0.000 1.155 158 E CA -0.415 55.955 56.400 -0.050 0.000 0.936 158 E CB 0.407 29.984 29.700 -0.205 0.000 1.130 158 E HN 0.322 nan 8.360 nan 0.000 0.465 159 Q N 0.632 120.317 119.800 -0.191 0.000 2.296 159 Q HA 0.157 4.497 4.340 0.000 0.000 0.262 159 Q C -1.362 174.451 176.000 -0.311 0.000 0.981 159 Q CA 0.154 55.878 55.803 -0.132 0.000 0.905 159 Q CB 0.256 28.950 28.738 -0.072 0.000 1.186 159 Q HN 0.325 nan 8.270 nan 0.000 0.399 160 Y N 0.902 121.240 120.300 0.063 0.000 2.524 160 Y HA 0.647 5.197 4.550 0.000 0.000 0.344 160 Y C -0.302 175.664 175.900 0.109 0.000 1.012 160 Y CA -0.940 57.212 58.100 0.086 0.000 1.068 160 Y CB 2.213 40.727 38.460 0.091 0.000 1.249 160 Y HN 0.657 nan 8.280 nan 0.000 0.468 161 A N 2.215 125.219 122.820 0.307 0.000 2.304 161 A HA 0.505 4.825 4.320 0.000 0.000 0.314 161 A C -1.764 176.028 177.584 0.346 0.000 1.187 161 A CA -0.537 51.663 52.037 0.273 0.000 0.810 161 A CB 0.221 19.336 19.000 0.191 0.000 1.183 161 A HN 0.845 nan 8.150 nan 0.000 0.487 162 W N 2.187 123.575 121.300 0.147 0.000 2.496 162 W HA 0.657 5.317 4.660 0.000 0.000 0.327 162 W C -0.201 176.432 176.519 0.190 0.000 1.086 162 W CA -0.174 57.265 57.345 0.156 0.000 1.222 162 W CB 0.959 30.449 29.460 0.051 0.000 1.304 162 W HN 0.755 nan 8.180 nan 0.000 0.547 163 E N 3.383 123.416 120.200 -0.279 0.000 2.372 163 E HA 0.492 4.842 4.350 0.000 0.000 0.279 163 E C -1.824 174.440 176.600 -0.559 0.000 0.946 163 E CA -0.688 55.568 56.400 -0.240 0.000 0.769 163 E CB 2.156 31.852 29.700 -0.007 0.000 1.230 163 E HN 0.251 nan 8.360 nan 0.000 0.442 164 S N 1.341 116.908 115.700 -0.223 0.000 2.563 164 S HA 0.274 4.744 4.470 0.000 0.000 0.279 164 S C -0.984 173.791 174.600 0.292 0.000 1.155 164 S CA -0.529 57.677 58.200 0.009 0.000 0.928 164 S CB 1.511 64.779 63.200 0.113 0.000 1.107 164 S HN 0.334 nan 8.310 nan 0.000 0.462 165 S N 3.076 118.904 115.700 0.214 0.000 2.573 165 S HA 0.611 5.081 4.470 0.000 0.000 0.244 165 S C 0.927 175.655 174.600 0.212 0.000 0.984 165 S CA 0.293 58.638 58.200 0.243 0.000 1.001 165 S CB -0.437 62.837 63.200 0.122 0.000 0.788 165 S HN 1.574 nan 8.310 nan 0.000 0.456 166 A N 1.198 124.138 122.820 0.199 0.000 5.699 166 A HA 0.090 4.410 4.320 0.000 0.000 0.280 166 A C 1.366 179.039 177.584 0.149 0.000 2.071 166 A CA 0.531 52.609 52.037 0.067 0.000 0.714 166 A CB -1.886 17.019 19.000 -0.159 0.000 1.162 166 A HN 1.776 nan 8.150 nan 0.000 0.363 167 G N -1.834 107.015 108.800 0.082 0.000 2.203 167 G HA2 0.325 4.285 3.960 0.000 0.000 0.263 167 G HA3 0.325 4.285 3.960 0.000 0.000 0.263 167 G C 1.372 176.352 174.900 0.134 0.000 1.012 167 G CA 1.120 46.272 45.100 0.086 0.000 0.749 167 G HN 3.185 nan 8.290 nan 0.000 0.512 168 G N -2.342 106.611 108.800 0.255 0.000 2.194 168 G HA2 0.190 4.150 3.960 0.000 0.000 0.236 168 G HA3 0.190 4.150 3.960 0.000 0.000 0.236 168 G C 0.518 175.620 174.900 0.336 0.000 0.987 168 G CA 1.296 46.598 45.100 0.336 0.000 0.635 168 G HN 2.590 nan 8.290 nan 0.000 0.520 169 S N -0.474 115.344 115.700 0.196 0.000 2.569 169 S HA 0.900 5.370 4.470 0.000 0.000 0.280 169 S C -0.663 173.785 174.600 -0.254 0.000 1.111 169 S CA -0.277 57.822 58.200 -0.167 0.000 0.887 169 S CB 2.521 65.635 63.200 -0.142 0.000 1.095 169 S HN 1.691 nan 8.310 nan 0.000 0.476 170 F N -0.705 118.913 119.950 -0.554 0.000 2.620 170 F HA 0.901 5.428 4.527 0.000 0.000 0.320 170 F C -0.388 175.222 175.800 -0.317 0.000 1.069 170 F CA -0.730 56.923 58.000 -0.579 0.000 0.953 170 F CB 1.381 39.819 39.000 -0.937 0.000 1.322 170 F HN 0.770 nan 8.300 nan 0.000 0.479 171 T N -0.338 114.101 114.554 -0.192 0.000 2.912 171 T HA 0.820 5.171 4.350 0.000 0.000 0.288 171 T C -1.257 173.508 174.700 0.107 0.000 1.030 171 T CA -0.790 61.278 62.100 -0.053 0.000 1.020 171 T CB 1.670 70.500 68.868 -0.064 0.000 1.056 171 T HN 0.728 nan 8.240 nan 0.000 0.480 172 V N 2.811 122.878 119.914 0.255 0.000 2.638 172 V HA 0.786 4.906 4.120 0.000 0.000 0.306 172 V C -0.211 176.042 176.094 0.266 0.000 1.052 172 V CA -1.029 61.455 62.300 0.306 0.000 0.885 172 V CB 1.744 33.776 31.823 0.348 0.000 0.999 172 V HN 1.181 nan 8.190 nan 0.000 0.424 173 R N 1.151 121.824 120.500 0.287 0.000 2.774 173 R HA 0.639 4.979 4.340 0.000 0.000 0.272 173 R C -0.928 175.555 176.300 0.306 0.000 1.000 173 R CA -0.697 55.554 56.100 0.253 0.000 0.906 173 R CB 1.603 31.986 30.300 0.139 0.000 1.227 173 R HN 0.466 nan 8.270 nan 0.000 0.468 174 T N 1.438 116.094 114.554 0.169 0.000 2.916 174 T HA -0.004 4.346 4.350 0.000 0.000 0.303 174 T C -0.439 174.232 174.700 -0.048 0.000 1.025 174 T CA 0.405 62.441 62.100 -0.106 0.000 1.142 174 T CB 0.494 69.276 68.868 -0.142 0.000 0.947 174 T HN 0.487 nan 8.240 nan 0.000 0.544 175 D N 1.583 121.926 120.400 -0.095 0.000 2.280 175 D HA 0.251 4.891 4.640 0.000 0.000 0.243 175 D C 1.196 177.474 176.300 -0.037 0.000 1.129 175 D CA -0.436 53.551 54.000 -0.020 0.000 0.848 175 D CB 0.857 41.662 40.800 0.009 0.000 1.107 175 D HN 0.530 nan 8.370 nan 0.000 0.471 176 T N 0.391 114.939 114.554 -0.010 0.000 3.086 176 T HA 0.314 4.665 4.350 0.000 0.000 0.250 176 T C 1.234 175.937 174.700 0.004 0.000 1.074 176 T CA -0.238 61.857 62.100 -0.009 0.000 0.988 176 T CB 0.174 69.041 68.868 -0.003 0.000 0.988 176 T HN 0.289 nan 8.240 nan 0.000 0.530 177 G N 1.171 109.979 108.800 0.014 0.000 2.466 177 G HA2 0.294 4.254 3.960 0.000 0.000 0.279 177 G HA3 0.294 4.254 3.960 0.000 0.000 0.279 177 G C -0.304 174.606 174.900 0.017 0.000 1.410 177 G CA -0.605 44.508 45.100 0.022 0.000 1.065 177 G HN 0.347 nan 8.290 nan 0.000 0.547 178 E N 1.349 121.562 120.200 0.023 0.000 2.417 178 E HA 0.187 4.537 4.350 0.000 0.000 0.261 178 E C -1.700 174.911 176.600 0.017 0.000 1.000 178 E CA -1.236 55.177 56.400 0.021 0.000 0.919 178 E CB 0.543 30.260 29.700 0.028 0.000 0.955 178 E HN 0.120 nan 8.360 nan 0.000 0.455 179 P HA -0.035 nan 4.420 nan 0.000 0.269 179 P C -0.058 177.251 177.300 0.014 0.000 1.209 179 P CA 0.318 63.423 63.100 0.008 0.000 0.776 179 P CB 0.708 32.410 31.700 0.004 0.000 0.876 180 M N 0.450 120.056 119.600 0.010 0.000 2.331 180 M HA 0.144 4.624 4.480 0.000 0.000 0.266 180 M C 1.483 177.785 176.300 0.004 0.000 1.055 180 M CA 0.802 56.109 55.300 0.012 0.000 1.048 180 M CB 0.162 32.768 32.600 0.010 0.000 1.460 180 M HN 0.706 nan 8.290 nan 0.000 0.519 181 G N 2.284 111.083 108.800 -0.001 0.000 5.155 181 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 181 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 181 G C 0.414 175.300 174.900 -0.022 0.000 1.409 181 G CA 0.435 45.530 45.100 -0.009 0.000 0.927 181 G HN 0.439 nan 8.290 nan 0.000 0.710 182 R N 0.129 120.607 120.500 -0.036 0.000 2.633 182 R HA 0.551 4.891 4.340 0.000 0.000 0.255 182 R C 0.067 176.326 176.300 -0.068 0.000 1.106 182 R CA 0.734 56.801 56.100 -0.056 0.000 0.959 182 R CB 0.880 31.129 30.300 -0.085 0.000 1.259 182 R HN 2.339 nan 8.270 nan 0.000 0.453 183 G N 0.925 109.689 108.800 -0.061 0.000 2.270 183 G HA2 0.004 3.964 3.960 0.000 0.000 0.268 183 G HA3 0.004 3.964 3.960 0.000 0.000 0.268 183 G C -1.505 173.369 174.900 -0.043 0.000 1.312 183 G CA -0.388 44.668 45.100 -0.073 0.000 1.050 183 G HN 0.585 nan 8.290 nan 0.000 0.474 184 T N 0.284 114.807 114.554 -0.052 0.000 2.912 184 T HA 0.639 4.989 4.350 0.000 0.000 0.299 184 T C -0.743 173.939 174.700 -0.029 0.000 1.052 184 T CA -0.545 61.532 62.100 -0.039 0.000 0.996 184 T CB 2.046 70.874 68.868 -0.066 0.000 1.070 184 T HN 0.707 nan 8.240 nan 0.000 0.465 185 K N 2.424 122.819 120.400 -0.007 0.000 2.450 185 K HA 0.639 4.959 4.320 0.000 0.000 0.257 185 K C -1.397 175.215 176.600 0.022 0.000 0.953 185 K CA -0.606 55.680 56.287 -0.002 0.000 0.844 185 K CB 1.082 33.586 32.500 0.006 0.000 1.103 185 K HN 0.360 nan 8.250 nan 0.000 0.429 186 V N 6.725 126.649 119.914 0.016 0.000 2.333 186 V HA 0.350 4.470 4.120 0.000 0.000 0.274 186 V C -0.123 175.975 176.094 0.006 0.000 1.028 186 V CA -0.639 61.692 62.300 0.052 0.000 0.851 186 V CB 0.884 32.750 31.823 0.072 0.000 1.000 186 V HN 0.697 nan 8.190 nan 0.000 0.456 187 I N 6.377 126.953 120.570 0.011 0.000 2.307 187 I HA 0.352 4.522 4.170 0.000 0.000 0.289 187 I C -0.302 175.704 176.117 -0.186 0.000 1.021 187 I CA -0.251 60.985 61.300 -0.107 0.000 1.224 187 I CB 1.085 39.015 38.000 -0.117 0.000 1.376 187 I HN 0.362 nan 8.210 nan 0.000 0.470 188 L N 6.434 127.523 121.223 -0.224 0.000 2.255 188 L HA 0.320 4.660 4.340 0.000 0.000 0.289 188 L C 0.062 176.767 176.870 -0.275 0.000 1.046 188 L CA -0.548 54.155 54.840 -0.230 0.000 0.816 188 L CB 0.031 41.954 42.059 -0.226 0.000 1.197 188 L HN 0.513 nan 8.230 nan 0.000 0.427 189 H N 5.493 124.525 119.070 -0.064 0.000 2.911 189 H HA 0.258 4.814 4.556 0.000 0.000 0.273 189 H C 0.003 175.297 175.328 -0.056 0.000 1.157 189 H CA -0.340 55.688 56.048 -0.033 0.000 1.402 189 H CB 0.660 30.421 29.762 -0.001 0.000 1.463 189 H HN 0.449 nan 8.280 nan 0.000 0.475 190 L N 2.888 124.119 121.223 0.013 0.000 2.417 190 L HA 0.116 4.456 4.340 0.000 0.000 0.268 190 L C 0.940 177.819 176.870 0.014 0.000 1.158 190 L CA -0.295 54.530 54.840 -0.025 0.000 0.819 190 L CB 0.688 42.738 42.059 -0.015 0.000 1.112 190 L HN 0.386 nan 8.230 nan 0.000 0.458 191 K N 1.274 121.674 120.400 0.001 0.000 2.380 191 K HA -0.059 4.261 4.320 0.000 0.000 0.267 191 K C 0.878 177.497 176.600 0.031 0.000 0.990 191 K CA -0.002 56.300 56.287 0.024 0.000 0.946 191 K CB 0.627 33.141 32.500 0.024 0.000 0.937 191 K HN 0.518 nan 8.250 nan 0.000 0.491 192 E N 1.512 121.732 120.200 0.034 0.000 2.160 192 E HA -0.220 4.130 4.350 0.000 0.000 0.195 192 E C 0.753 177.370 176.600 0.028 0.000 0.991 192 E CA 1.664 58.082 56.400 0.030 0.000 0.810 192 E CB 0.178 29.896 29.700 0.029 0.000 0.742 192 E HN 0.606 nan 8.360 nan 0.000 0.466 193 D N -0.685 119.734 120.400 0.032 0.000 2.325 193 D HA -0.069 4.572 4.640 0.000 0.000 0.225 193 D C 0.474 176.794 176.300 0.033 0.000 1.096 193 D CA 0.146 54.164 54.000 0.030 0.000 0.844 193 D CB 0.278 41.100 40.800 0.037 0.000 0.925 193 D HN 0.114 nan 8.370 nan 0.000 0.513 194 Q N 0.304 120.133 119.800 0.047 0.000 2.141 194 Q HA 0.095 4.435 4.340 0.000 0.000 0.248 194 Q C 1.021 177.072 176.000 0.085 0.000 0.834 194 Q CA 0.155 56.017 55.803 0.098 0.000 1.096 194 Q CB 0.717 29.540 28.738 0.141 0.000 1.189 194 Q HN 0.423 nan 8.270 nan 0.000 0.471 195 T N -2.603 111.961 114.554 0.016 0.000 3.113 195 T HA -0.113 4.237 4.350 0.000 0.000 0.263 195 T C 1.470 176.141 174.700 -0.048 0.000 1.143 195 T CA 0.880 62.984 62.100 0.007 0.000 1.090 195 T CB 0.004 68.875 68.868 0.004 0.000 0.922 195 T HN 0.498 nan 8.240 nan 0.000 0.521 196 E N 0.506 120.604 120.200 -0.169 0.000 2.209 196 E HA -0.229 4.122 4.350 0.000 0.000 0.196 196 E C 0.937 177.359 176.600 -0.297 0.000 0.993 196 E CA 1.033 57.261 56.400 -0.287 0.000 0.819 196 E CB -0.755 28.677 29.700 -0.446 0.000 0.745 196 E HN 0.663 nan 8.360 nan 0.000 0.477 197 Y N 0.726 121.066 120.300 0.066 0.000 2.553 197 Y HA 0.170 4.720 4.550 0.000 0.000 0.303 197 Y C 1.581 177.529 175.900 0.080 0.000 1.194 197 Y CA 0.323 58.491 58.100 0.114 0.000 1.305 197 Y CB 0.057 38.646 38.460 0.216 0.000 1.045 197 Y HN 0.043 nan 8.280 nan 0.000 0.514 198 L N -0.778 120.515 121.223 0.115 0.000 2.585 198 L HA 0.118 4.458 4.340 0.000 0.000 0.226 198 L C 0.437 177.337 176.870 0.049 0.000 1.113 198 L CA 0.108 54.995 54.840 0.077 0.000 0.876 198 L CB 0.117 42.206 42.059 0.050 0.000 1.072 198 L HN -0.041 nan 8.230 nan 0.000 0.468 199 E N 1.016 121.232 120.200 0.026 0.000 2.229 199 E HA -0.013 4.337 4.350 0.000 0.000 0.283 199 E C 0.596 177.211 176.600 0.025 0.000 1.030 199 E CA 0.028 56.435 56.400 0.011 0.000 0.836 199 E CB 1.760 31.448 29.700 -0.020 0.000 1.068 199 E HN 0.156 nan 8.360 nan 0.000 0.401 200 E N 4.116 124.332 120.200 0.026 0.000 2.070 200 E HA -0.282 4.068 4.350 0.000 0.000 0.197 200 E C 1.736 178.349 176.600 0.022 0.000 1.004 200 E CA 1.780 58.198 56.400 0.031 0.000 0.805 200 E CB 0.156 29.871 29.700 0.026 0.000 0.744 200 E HN 0.465 nan 8.360 nan 0.000 0.451 201 R N -0.078 120.428 120.500 0.010 0.000 2.115 201 R HA -0.085 4.256 4.340 0.000 0.000 0.226 201 R C 2.349 178.652 176.300 0.005 0.000 1.100 201 R CA 1.257 57.359 56.100 0.003 0.000 0.980 201 R CB -0.361 29.937 30.300 -0.004 0.000 0.875 201 R HN -0.030 nan 8.270 nan 0.000 0.445 202 R N 1.615 122.117 120.500 0.003 0.000 2.066 202 R HA 0.054 4.394 4.340 0.000 0.000 0.232 202 R C 2.118 178.453 176.300 0.057 0.000 1.131 202 R CA 1.543 57.649 56.100 0.010 0.000 0.955 202 R CB -0.540 29.737 30.300 -0.040 0.000 0.851 202 R HN 0.344 nan 8.270 nan 0.000 0.432 203 I N 0.578 121.190 120.570 0.071 0.000 2.163 203 I HA -0.308 3.862 4.170 0.000 0.000 0.243 203 I C 2.180 178.319 176.117 0.037 0.000 1.085 203 I CA 1.607 62.953 61.300 0.076 0.000 1.347 203 I CB -0.301 37.744 38.000 0.074 0.000 1.044 203 I HN 0.173 nan 8.210 nan 0.000 0.408 204 K N 0.470 120.885 120.400 0.024 0.000 2.063 204 K HA -0.264 4.056 4.320 0.000 0.000 0.208 204 K C 2.102 178.698 176.600 -0.006 0.000 1.048 204 K CA 1.766 58.056 56.287 0.006 0.000 0.928 204 K CB -0.219 32.282 32.500 0.002 0.000 0.713 204 K HN 0.367 nan 8.250 nan 0.000 0.442 205 E N 1.104 121.305 120.200 0.001 0.000 2.051 205 E HA -0.208 4.143 4.350 0.000 0.000 0.192 205 E C 1.950 178.546 176.600 -0.007 0.000 0.991 205 E CA 1.202 57.597 56.400 -0.009 0.000 0.799 205 E CB -0.032 29.669 29.700 0.002 0.000 0.748 205 E HN 0.256 nan 8.360 nan 0.000 0.449 206 I N 0.484 121.075 120.570 0.035 0.000 2.252 206 I HA -0.233 3.937 4.170 0.000 0.000 0.245 206 I C 2.429 178.574 176.117 0.046 0.000 1.102 206 I CA 0.607 61.956 61.300 0.083 0.000 1.385 206 I CB -0.141 37.907 38.000 0.079 0.000 1.064 206 I HN 0.058 nan 8.210 nan 0.000 0.414 207 V N 1.102 121.014 119.914 -0.003 0.000 2.295 207 V HA -0.320 3.800 4.120 0.000 0.000 0.246 207 V C 2.540 178.595 176.094 -0.065 0.000 1.049 207 V CA 2.042 64.325 62.300 -0.028 0.000 1.024 207 V CB -0.721 31.086 31.823 -0.027 0.000 0.648 207 V HN 0.428 nan 8.190 nan 0.000 0.447 208 K N 0.407 120.759 120.400 -0.080 0.000 2.057 208 K HA -0.252 4.068 4.320 0.000 0.000 0.207 208 K C 2.292 178.785 176.600 -0.177 0.000 1.049 208 K CA 1.925 58.134 56.287 -0.130 0.000 0.931 208 K CB -0.151 32.287 32.500 -0.102 0.000 0.714 208 K HN 0.404 nan 8.250 nan 0.000 0.440 209 K N -0.659 119.631 120.400 -0.184 0.000 2.026 209 K HA -0.162 4.158 4.320 0.000 0.000 0.208 209 K C 1.583 177.929 176.600 -0.422 0.000 1.048 209 K CA 1.538 57.623 56.287 -0.337 0.000 0.929 209 K CB 0.053 32.278 32.500 -0.458 0.000 0.713 209 K HN 0.347 nan 8.250 nan 0.000 0.439 210 H N -1.954 117.065 119.070 -0.084 0.000 2.885 210 H HA 0.245 4.801 4.556 0.000 0.000 0.260 210 H C 0.429 175.712 175.328 -0.075 0.000 0.985 210 H CA 0.310 56.316 56.048 -0.071 0.000 1.210 210 H CB 1.292 31.008 29.762 -0.076 0.000 1.466 210 H HN 0.054 nan 8.280 nan 0.000 0.493 211 S N 0.567 116.265 115.700 -0.003 0.000 2.952 211 S HA 0.039 4.509 4.470 0.000 0.000 0.251 211 S C 1.550 176.087 174.600 -0.104 0.000 1.021 211 S CA -0.255 57.931 58.200 -0.024 0.000 1.067 211 S CB 1.400 64.593 63.200 -0.012 0.000 1.002 211 S HN 0.307 nan 8.310 nan 0.000 0.574 212 Q N 0.614 120.256 119.800 -0.263 0.000 2.181 212 Q HA -0.080 4.260 4.340 0.000 0.000 0.205 212 Q C 0.208 175.915 176.000 -0.488 0.000 0.980 212 Q CA 1.684 57.195 55.803 -0.487 0.000 0.862 212 Q CB -0.047 28.177 28.738 -0.855 0.000 0.905 212 Q HN 0.579 nan 8.270 nan 0.000 0.429 213 F N -0.045 119.903 119.950 -0.004 0.000 2.653 213 F HA 0.266 4.793 4.527 0.000 0.000 0.304 213 F C 0.363 176.156 175.800 -0.011 0.000 1.092 213 F CA -0.672 57.321 58.000 -0.012 0.000 1.279 213 F CB 0.337 39.328 39.000 -0.015 0.000 1.044 213 F HN -0.068 nan 8.300 nan 0.000 0.564 214 I N 1.190 121.830 120.570 0.117 0.000 2.826 214 I HA -0.092 4.078 4.170 0.000 0.000 0.295 214 I C 1.630 177.782 176.117 0.059 0.000 1.213 214 I CA 0.571 61.932 61.300 0.102 0.000 1.436 214 I CB 0.007 38.068 38.000 0.102 0.000 1.348 214 I HN 0.275 nan 8.210 nan 0.000 0.570 215 G N 6.765 115.548 108.800 -0.027 0.000 3.379 215 G HA2 0.098 4.058 3.960 0.000 0.000 0.253 215 G HA3 0.098 4.058 3.960 0.000 0.000 0.253 215 G C -0.173 174.379 174.900 -0.580 0.000 1.262 215 G CA 0.071 45.008 45.100 -0.271 0.000 0.959 215 G HN 0.518 nan 8.290 nan 0.000 0.524 216 Y N -0.409 119.917 120.300 0.042 0.000 2.524 216 Y HA 0.419 4.969 4.550 0.000 0.000 0.347 216 Y C -2.125 173.810 175.900 0.057 0.000 1.005 216 Y CA -2.751 55.379 58.100 0.049 0.000 1.025 216 Y CB 2.137 40.624 38.460 0.045 0.000 1.275 216 Y HN -0.107 nan 8.280 nan 0.000 0.460 217 P HA 0.196 nan 4.420 nan 0.000 0.267 217 P C -0.678 176.711 177.300 0.149 0.000 1.205 217 P CA 0.453 63.638 63.100 0.142 0.000 0.765 217 P CB 0.839 32.613 31.700 0.124 0.000 0.828 218 I N 2.945 123.575 120.570 0.100 0.000 2.330 218 I HA 0.190 4.360 4.170 0.000 0.000 0.289 218 I C 0.322 176.484 176.117 0.075 0.000 1.001 218 I CA -0.213 61.138 61.300 0.085 0.000 1.193 218 I CB 1.308 39.342 38.000 0.057 0.000 1.345 218 I HN 0.165 nan 8.210 nan 0.000 0.461 219 T N 7.224 121.839 114.554 0.101 0.000 2.756 219 T HA 0.344 4.694 4.350 0.000 0.000 0.290 219 T C -0.397 174.435 174.700 0.219 0.000 0.985 219 T CA -0.375 61.809 62.100 0.141 0.000 0.955 219 T CB 1.175 70.141 68.868 0.164 0.000 0.930 219 T HN 0.209 nan 8.240 nan 0.000 0.451 220 L N 5.494 126.819 121.223 0.170 0.000 2.261 220 L HA 0.523 4.863 4.340 0.000 0.000 0.289 220 L C -0.943 176.093 176.870 0.278 0.000 1.059 220 L CA -0.589 54.360 54.840 0.181 0.000 0.816 220 L CB -0.637 41.478 42.059 0.093 0.000 1.191 220 L HN 0.382 nan 8.230 nan 0.000 0.431 221 F N 4.485 124.431 119.950 -0.006 0.000 2.450 221 F HA 0.393 4.920 4.527 0.000 0.000 0.339 221 F C 0.725 176.524 175.800 -0.002 0.000 1.146 221 F CA -0.304 57.692 58.000 -0.008 0.000 1.267 221 F CB 0.897 39.893 39.000 -0.006 0.000 1.178 221 F HN 0.429 nan 8.300 nan 0.000 0.585 222 V N -0.645 119.347 119.914 0.130 0.000 3.093 222 V HA 0.650 4.770 4.120 0.000 0.000 0.320 222 V C -0.313 175.829 176.094 0.078 0.000 1.093 222 V CA -0.947 61.399 62.300 0.076 0.000 1.016 222 V CB 1.645 33.481 31.823 0.022 0.000 1.096 222 V HN 0.758 nan 8.190 nan 0.000 0.452 223 E N 0.000 120.234 120.200 0.057 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.431 56.400 0.052 0.000 0.976 223 E CB 0.000 29.729 29.700 0.049 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440