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 2fwz_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.616 176.600 0.027 0.000 1.382 16 E CA 0.000 56.413 56.400 0.021 0.000 0.976 16 E CB 0.000 29.717 29.700 0.028 0.000 0.812 17 V N 2.032 121.948 119.914 0.004 0.000 2.439 17 V HA 0.581 4.724 4.120 0.040 0.000 0.282 17 V C 0.368 176.426 176.094 -0.059 0.000 1.039 17 V CA -0.736 61.562 62.300 -0.005 0.000 0.913 17 V CB 1.475 33.288 31.823 -0.017 0.000 0.983 17 V HN 0.702 nan 8.190 nan 0.000 0.460 18 E N 2.252 122.417 120.200 -0.058 0.000 2.179 18 E HA 0.510 4.883 4.350 0.040 0.000 0.275 18 E C -0.768 175.602 176.600 -0.383 0.000 0.945 18 E CA -0.501 55.754 56.400 -0.241 0.000 0.792 18 E CB 1.936 31.527 29.700 -0.181 0.000 1.125 18 E HN 0.675 nan 8.360 nan 0.000 0.397 19 T N 3.073 117.259 114.554 -0.613 0.000 2.797 19 T HA 0.522 4.896 4.350 0.040 0.000 0.279 19 T C -0.854 173.291 174.700 -0.925 0.000 0.991 19 T CA -0.510 61.243 62.100 -0.578 0.000 0.979 19 T CB 0.310 68.964 68.868 -0.356 0.000 0.943 19 T HN 0.200 nan 8.240 nan 0.000 0.444 20 F N 0.897 120.399 119.950 -0.748 0.000 2.577 20 F HA 0.726 5.277 4.527 0.040 0.000 0.318 20 F C 0.304 175.612 175.800 -0.821 0.000 1.065 20 F CA -1.397 56.105 58.000 -0.831 0.000 0.929 20 F CB 1.391 39.689 39.000 -1.169 0.000 1.237 20 F HN 0.603 nan 8.300 nan 0.000 0.468 21 A N 1.720 124.400 122.820 -0.233 0.000 2.309 21 A HA 0.675 5.019 4.320 0.040 0.000 0.298 21 A C -0.935 176.704 177.584 0.091 0.000 1.165 21 A CA -0.389 51.596 52.037 -0.086 0.000 0.821 21 A CB 0.026 19.024 19.000 -0.003 0.000 1.102 21 A HN 0.528 nan 8.150 nan 0.000 0.500 22 F N 0.852 120.971 119.950 0.282 0.000 2.450 22 F HA 0.149 4.700 4.527 0.041 0.000 0.339 22 F C 1.450 177.356 175.800 0.177 0.000 1.146 22 F CA 0.697 58.902 58.000 0.341 0.000 1.267 22 F CB 0.661 39.810 39.000 0.249 0.000 1.178 22 F HN 0.587 nan 8.300 nan 0.000 0.585 23 Q N 1.202 121.220 119.800 0.363 0.000 2.361 23 Q HA 0.171 4.535 4.340 0.040 0.000 0.276 23 Q C 1.197 177.286 176.000 0.148 0.000 1.022 23 Q CA 0.175 56.095 55.803 0.195 0.000 0.898 23 Q CB 0.928 29.752 28.738 0.143 0.000 1.246 23 Q HN 0.882 nan 8.270 nan 0.000 0.410 24 A N 3.236 126.112 122.820 0.095 0.000 1.940 24 A HA -0.321 4.022 4.320 0.040 0.000 0.221 24 A C 1.680 179.271 177.584 0.012 0.000 1.190 24 A CA 2.207 54.277 52.037 0.054 0.000 0.647 24 A CB -0.381 18.640 19.000 0.034 0.000 0.821 24 A HN 0.819 nan 8.150 nan 0.000 0.457 25 E N -0.115 120.086 120.200 0.002 0.000 2.077 25 E HA -0.141 4.233 4.350 0.040 0.000 0.193 25 E C 1.889 178.429 176.600 -0.100 0.000 0.989 25 E CA 1.164 57.540 56.400 -0.039 0.000 0.800 25 E CB -0.307 29.377 29.700 -0.026 0.000 0.746 25 E HN 0.604 nan 8.360 nan 0.000 0.452 26 I N 0.754 121.260 120.570 -0.107 0.000 2.226 26 I HA -0.183 4.010 4.170 0.040 0.000 0.245 26 I C 2.199 178.091 176.117 -0.375 0.000 1.100 26 I CA 1.297 62.419 61.300 -0.298 0.000 1.374 26 I CB -1.521 36.341 38.000 -0.231 0.000 1.057 26 I HN 0.046 nan 8.210 nan 0.000 0.413 27 A N 0.253 122.968 122.820 -0.175 0.000 1.933 27 A HA -0.270 4.073 4.320 0.040 0.000 0.218 27 A C 2.377 179.868 177.584 -0.155 0.000 1.175 27 A CA 1.876 53.825 52.037 -0.146 0.000 0.628 27 A CB -0.726 18.292 19.000 0.030 0.000 0.814 27 A HN 0.542 nan 8.150 nan 0.000 0.444 28 Q N -0.855 118.872 119.800 -0.121 0.000 2.050 28 Q HA -0.178 4.186 4.340 0.040 0.000 0.202 28 Q C 2.018 177.935 176.000 -0.138 0.000 0.980 28 Q CA 1.715 57.454 55.803 -0.106 0.000 0.840 28 Q CB -0.287 28.401 28.738 -0.083 0.000 0.898 28 Q HN 0.541 nan 8.270 nan 0.000 0.424 29 L N 0.528 121.644 121.223 -0.179 0.000 2.013 29 L HA -0.217 4.147 4.340 0.040 0.000 0.212 29 L C 2.200 178.966 176.870 -0.174 0.000 1.073 29 L CA 1.988 56.727 54.840 -0.167 0.000 0.753 29 L CB -0.454 41.474 42.059 -0.218 0.000 0.890 29 L HN 0.366 nan 8.230 nan 0.000 0.432 30 M N -1.294 118.133 119.600 -0.288 0.000 2.108 30 M HA -0.218 4.285 4.480 0.040 0.000 0.261 30 M C 2.244 178.448 176.300 -0.161 0.000 1.066 30 M CA 1.970 57.102 55.300 -0.280 0.000 1.107 30 M CB -0.459 31.856 32.600 -0.475 0.000 1.356 30 M HN 0.290 nan 8.290 nan 0.000 0.406 31 S N 0.996 116.617 115.700 -0.132 0.000 2.356 31 S HA -0.128 4.366 4.470 0.040 0.000 0.223 31 S C 1.825 176.398 174.600 -0.046 0.000 1.032 31 S CA 1.175 59.332 58.200 -0.072 0.000 1.005 31 S CB -0.487 62.678 63.200 -0.059 0.000 0.867 31 S HN 0.465 nan 8.310 nan 0.000 0.449 32 L N 1.402 122.589 121.223 -0.060 0.000 2.012 32 L HA -0.134 4.230 4.340 0.040 0.000 0.210 32 L C 2.059 178.918 176.870 -0.018 0.000 1.073 32 L CA 1.529 56.339 54.840 -0.050 0.000 0.748 32 L CB -0.319 41.687 42.059 -0.089 0.000 0.891 32 L HN 0.304 nan 8.230 nan 0.000 0.431 33 I N -0.161 120.406 120.570 -0.004 0.000 2.226 33 I HA -0.346 3.848 4.170 0.040 0.000 0.245 33 I C 2.362 178.517 176.117 0.062 0.000 1.100 33 I CA 1.564 62.889 61.300 0.042 0.000 1.374 33 I CB -0.245 37.803 38.000 0.080 0.000 1.057 33 I HN 0.285 nan 8.210 nan 0.000 0.413 34 I N 0.529 121.128 120.570 0.049 0.000 2.439 34 I HA -0.220 3.974 4.170 0.040 0.000 0.251 34 I C 1.704 177.860 176.117 0.064 0.000 1.139 34 I CA 1.576 62.917 61.300 0.068 0.000 1.438 34 I CB -0.413 37.617 38.000 0.051 0.000 1.085 34 I HN 0.307 nan 8.210 nan 0.000 0.427 35 N N -0.568 118.160 118.700 0.047 0.000 2.387 35 N HA -0.001 4.763 4.740 0.040 0.000 0.176 35 N C 0.379 175.941 175.510 0.086 0.000 1.022 35 N CA 0.246 53.331 53.050 0.058 0.000 0.883 35 N CB 0.203 38.710 38.487 0.032 0.000 1.019 35 N HN 0.087 nan 8.380 nan 0.000 0.435 36 T N 1.225 115.823 114.554 0.074 0.000 2.934 36 T HA -0.052 4.322 4.350 0.040 0.000 0.306 36 T C -0.337 174.471 174.700 0.181 0.000 1.042 36 T CA -0.022 62.141 62.100 0.105 0.000 1.145 36 T CB 0.104 69.001 68.868 0.048 0.000 0.982 36 T HN 0.040 nan 8.240 nan 0.000 0.544 37 F N 5.110 125.113 119.950 0.089 0.000 2.471 37 F HA 0.395 4.947 4.527 0.042 0.000 0.365 37 F C -0.543 175.373 175.800 0.193 0.000 1.095 37 F CA -0.944 57.121 58.000 0.109 0.000 1.174 37 F CB -0.075 38.967 39.000 0.070 0.000 1.105 37 F HN 0.556 nan 8.300 nan 0.000 0.535 38 Y N 4.783 124.759 120.300 -0.539 0.000 2.287 38 Y HA 0.230 4.799 4.550 0.031 0.000 0.325 38 Y C 0.127 175.779 175.900 -0.413 0.000 1.139 38 Y CA -0.735 57.135 58.100 -0.384 0.000 1.167 38 Y CB 1.106 39.488 38.460 -0.129 0.000 1.158 38 Y HN 0.502 nan 8.280 nan 0.000 0.434 39 S N 2.880 118.083 115.700 -0.829 0.000 2.428 39 S HA -0.125 4.369 4.470 0.040 0.000 0.230 39 S C 0.917 175.214 174.600 -0.505 0.000 1.014 39 S CA 0.975 58.829 58.200 -0.576 0.000 0.957 39 S CB -0.191 62.768 63.200 -0.400 0.000 0.784 39 S HN 0.660 nan 8.310 nan 0.000 0.499 40 N N 2.023 120.196 118.700 -0.878 0.000 3.210 40 N HA 0.086 4.850 4.740 0.040 0.000 0.314 40 N C 0.707 176.081 175.510 -0.226 0.000 1.291 40 N CA 0.038 52.774 53.050 -0.524 0.000 1.202 40 N CB -0.199 37.996 38.487 -0.487 0.000 1.475 40 N HN 0.268 nan 8.380 nan 0.000 0.554 41 K N 0.058 120.423 120.400 -0.057 0.000 2.211 41 K HA -0.161 4.183 4.320 0.040 0.000 0.203 41 K C 1.361 178.079 176.600 0.196 0.000 1.050 41 K CA 1.106 57.471 56.287 0.130 0.000 0.945 41 K CB 0.101 32.667 32.500 0.110 0.000 0.732 41 K HN 0.615 nan 8.250 nan 0.000 0.451 42 E N 1.638 121.950 120.200 0.186 0.000 2.393 42 E HA -0.206 4.168 4.350 0.040 0.000 0.201 42 E C 1.594 178.127 176.600 -0.112 0.000 1.025 42 E CA 1.110 57.588 56.400 0.130 0.000 0.856 42 E CB -0.703 29.139 29.700 0.237 0.000 0.771 42 E HN 0.498 nan 8.360 nan 0.000 0.526 43 I N -0.729 119.799 120.570 -0.070 0.000 3.176 43 I HA -0.050 4.143 4.170 0.040 0.000 0.275 43 I C 2.051 178.026 176.117 -0.237 0.000 1.298 43 I CA 0.368 61.529 61.300 -0.232 0.000 1.445 43 I CB -0.825 37.096 38.000 -0.131 0.000 1.075 43 I HN 0.135 nan 8.210 nan 0.000 0.482 44 F N 0.478 120.330 119.950 -0.164 0.000 2.171 44 F HA -0.090 4.462 4.527 0.042 0.000 0.300 44 F C 1.890 177.585 175.800 -0.175 0.000 1.090 44 F CA 1.165 59.056 58.000 -0.182 0.000 1.293 44 F CB -1.131 37.727 39.000 -0.238 0.000 1.013 44 F HN 0.154 nan 8.300 nan 0.000 0.486 45 L N 1.184 121.473 121.223 -1.557 0.000 2.046 45 L HA -0.079 4.285 4.340 0.040 0.000 0.208 45 L C 2.852 179.464 176.870 -0.429 0.000 1.077 45 L CA 1.792 56.024 54.840 -1.013 0.000 0.747 45 L CB -0.912 40.559 42.059 -0.981 0.000 0.896 45 L HN 0.317 nan 8.230 nan 0.000 0.432 46 R N -0.746 119.541 120.500 -0.354 0.000 2.081 46 R HA -0.166 4.198 4.340 0.040 0.000 0.235 46 R C 1.983 178.194 176.300 -0.148 0.000 1.131 46 R CA 1.514 57.498 56.100 -0.193 0.000 0.960 46 R CB -0.166 30.012 30.300 -0.204 0.000 0.856 46 R HN 0.369 nan 8.270 nan 0.000 0.436 47 E N 0.876 120.980 120.200 -0.160 0.000 2.077 47 E HA -0.177 4.197 4.350 0.040 0.000 0.193 47 E C 2.139 178.696 176.600 -0.073 0.000 0.989 47 E CA 1.102 57.443 56.400 -0.099 0.000 0.800 47 E CB -0.213 29.437 29.700 -0.083 0.000 0.746 47 E HN 0.440 nan 8.360 nan 0.000 0.452 48 L N 0.222 121.393 121.223 -0.086 0.000 2.072 48 L HA -0.058 4.305 4.340 0.040 0.000 0.205 48 L C 2.565 179.400 176.870 -0.058 0.000 1.079 48 L CA 0.667 55.477 54.840 -0.050 0.000 0.752 48 L CB -0.337 41.696 42.059 -0.042 0.000 0.906 48 L HN 0.053 nan 8.230 nan 0.000 0.436 49 I N -0.887 119.635 120.570 -0.079 0.000 2.286 49 I HA -0.284 3.909 4.170 0.040 0.000 0.248 49 I C 2.798 178.897 176.117 -0.031 0.000 1.115 49 I CA 1.068 62.335 61.300 -0.056 0.000 1.392 49 I CB -0.155 37.812 38.000 -0.056 0.000 1.065 49 I HN 0.194 nan 8.210 nan 0.000 0.418 50 S N 0.826 116.506 115.700 -0.034 0.000 2.368 50 S HA -0.157 4.336 4.470 0.040 0.000 0.224 50 S C 1.855 176.442 174.600 -0.023 0.000 1.029 50 S CA 1.475 59.665 58.200 -0.016 0.000 0.988 50 S CB -0.212 62.972 63.200 -0.028 0.000 0.838 50 S HN 0.410 nan 8.310 nan 0.000 0.462 51 N N 1.328 120.005 118.700 -0.037 0.000 2.120 51 N HA -0.015 4.749 4.740 0.040 0.000 0.188 51 N C 1.931 177.404 175.510 -0.062 0.000 1.024 51 N CA 1.334 54.356 53.050 -0.047 0.000 0.852 51 N CB -0.789 37.672 38.487 -0.044 0.000 1.003 51 N HN 0.308 nan 8.380 nan 0.000 0.424 52 S N 0.184 115.845 115.700 -0.066 0.000 2.356 52 S HA -0.129 4.364 4.470 0.040 0.000 0.223 52 S C 2.095 176.625 174.600 -0.118 0.000 1.032 52 S CA 1.224 59.364 58.200 -0.100 0.000 1.005 52 S CB -0.471 62.668 63.200 -0.102 0.000 0.867 52 S HN 0.397 nan 8.310 nan 0.000 0.449 53 S N 1.300 116.970 115.700 -0.050 0.000 2.374 53 S HA -0.197 4.296 4.470 0.040 0.000 0.227 53 S C 1.486 176.099 174.600 0.022 0.000 1.037 53 S CA 1.659 59.876 58.200 0.029 0.000 1.024 53 S CB -0.624 62.659 63.200 0.139 0.000 0.861 53 S HN 0.409 nan 8.310 nan 0.000 0.456 54 D N 1.246 121.645 120.400 -0.002 0.000 2.117 54 D HA 0.005 4.669 4.640 0.040 0.000 0.197 54 D C 2.264 178.545 176.300 -0.032 0.000 0.987 54 D CA 1.322 55.319 54.000 -0.005 0.000 0.829 54 D CB -0.757 40.029 40.800 -0.023 0.000 0.961 54 D HN 0.491 nan 8.370 nan 0.000 0.460 55 A N 0.681 123.459 122.820 -0.071 0.000 1.902 55 A HA -0.133 4.210 4.320 0.040 0.000 0.217 55 A C 2.395 179.914 177.584 -0.109 0.000 1.181 55 A CA 0.982 52.968 52.037 -0.084 0.000 0.623 55 A CB -0.821 18.116 19.000 -0.104 0.000 0.818 55 A HN 0.207 nan 8.150 nan 0.000 0.443 56 L N -0.563 120.537 121.223 -0.206 0.000 2.046 56 L HA -0.194 4.170 4.340 0.040 0.000 0.208 56 L C 2.122 178.931 176.870 -0.101 0.000 1.077 56 L CA 1.388 56.031 54.840 -0.328 0.000 0.747 56 L CB -0.626 40.868 42.059 -0.941 0.000 0.896 56 L HN 0.300 nan 8.230 nan 0.000 0.432 57 D N 0.064 120.485 120.400 0.036 0.000 2.123 57 D HA -0.216 4.447 4.640 0.040 0.000 0.196 57 D C 2.121 178.493 176.300 0.121 0.000 0.992 57 D CA 1.236 55.336 54.000 0.165 0.000 0.833 57 D CB -0.013 40.866 40.800 0.133 0.000 0.954 57 D HN 0.219 nan 8.370 nan 0.000 0.455 58 K N 0.063 120.503 120.400 0.067 0.000 2.057 58 K HA -0.120 4.223 4.320 0.040 0.000 0.206 58 K C 2.098 178.761 176.600 0.106 0.000 1.050 58 K CA 0.585 56.929 56.287 0.095 0.000 0.935 58 K CB -0.144 32.386 32.500 0.049 0.000 0.715 58 K HN -0.004 nan 8.250 nan 0.000 0.439 59 I N 1.357 121.947 120.570 0.034 0.000 2.394 59 I HA -0.181 4.013 4.170 0.040 0.000 0.251 59 I C 2.269 178.406 176.117 0.034 0.000 1.136 59 I CA 1.172 62.474 61.300 0.005 0.000 1.425 59 I CB -0.228 37.741 38.000 -0.051 0.000 1.079 59 I HN 0.123 nan 8.210 nan 0.000 0.425 60 R N -0.779 119.767 120.500 0.077 0.000 2.062 60 R HA -0.260 4.104 4.340 0.040 0.000 0.231 60 R C 2.507 178.868 176.300 0.101 0.000 1.136 60 R CA 1.977 58.136 56.100 0.099 0.000 0.948 60 R CB -0.793 29.605 30.300 0.163 0.000 0.845 60 R HN 0.439 nan 8.270 nan 0.000 0.430 61 Y N 1.759 122.077 120.300 0.030 0.000 2.114 61 Y HA -0.228 4.346 4.550 0.041 0.000 0.282 61 Y C 1.790 177.698 175.900 0.012 0.000 1.165 61 Y CA 2.190 60.303 58.100 0.021 0.000 1.148 61 Y CB -0.202 38.270 38.460 0.020 0.000 0.972 61 Y HN 0.222 nan 8.280 nan 0.000 0.504 62 E N -0.569 119.579 120.200 -0.086 0.000 2.153 62 E HA -0.177 4.197 4.350 0.040 0.000 0.194 62 E C 2.304 178.810 176.600 -0.158 0.000 0.988 62 E CA 1.265 57.564 56.400 -0.169 0.000 0.811 62 E CB -0.223 29.468 29.700 -0.016 0.000 0.746 62 E HN 0.607 nan 8.360 nan 0.000 0.466 63 S N 0.558 116.200 115.700 -0.096 0.000 2.447 63 S HA -0.058 4.436 4.470 0.040 0.000 0.233 63 S C 1.965 176.511 174.600 -0.090 0.000 1.006 63 S CA 0.399 58.557 58.200 -0.071 0.000 0.957 63 S CB -0.282 62.899 63.200 -0.032 0.000 0.773 63 S HN 0.194 nan 8.310 nan 0.000 0.507 64 L N 1.662 122.803 121.223 -0.138 0.000 2.201 64 L HA -0.038 4.326 4.340 0.040 0.000 0.212 64 L C 2.718 179.509 176.870 -0.130 0.000 1.105 64 L CA 1.575 56.339 54.840 -0.127 0.000 0.775 64 L CB -0.886 41.082 42.059 -0.151 0.000 0.913 64 L HN 0.617 nan 8.230 nan 0.000 0.440 65 T N -5.674 108.778 114.554 -0.170 0.000 3.022 65 T HA 0.057 4.431 4.350 0.040 0.000 0.250 65 T C 0.270 174.920 174.700 -0.083 0.000 1.060 65 T CA -0.145 61.881 62.100 -0.125 0.000 1.013 65 T CB 0.296 69.074 68.868 -0.149 0.000 0.982 65 T HN 0.046 nan 8.240 nan 0.000 0.508 66 D N 1.170 121.521 120.400 -0.081 0.000 2.411 66 D HA 0.352 5.015 4.640 0.040 0.000 0.239 66 D C -2.477 173.796 176.300 -0.045 0.000 1.307 66 D CA -2.069 51.900 54.000 -0.052 0.000 0.930 66 D CB 1.653 42.428 40.800 -0.043 0.000 1.395 66 D HN -0.145 nan 8.370 nan 0.000 0.536 67 P HA -0.147 nan 4.420 nan 0.000 0.219 67 P C 1.434 178.720 177.300 -0.023 0.000 1.146 67 P CA 1.091 64.174 63.100 -0.028 0.000 0.808 67 P CB 0.199 31.886 31.700 -0.023 0.000 0.779 68 S N -0.458 115.230 115.700 -0.020 0.000 2.469 68 S HA -0.153 4.340 4.470 0.040 0.000 0.238 68 S C 1.697 176.286 174.600 -0.019 0.000 0.998 68 S CA 0.990 59.180 58.200 -0.016 0.000 0.957 68 S CB -0.929 62.264 63.200 -0.012 0.000 0.764 68 S HN 0.183 nan 8.310 nan 0.000 0.514 69 K N 0.524 120.908 120.400 -0.026 0.000 2.442 69 K HA 0.188 4.531 4.320 0.040 0.000 0.198 69 K C 1.218 177.796 176.600 -0.037 0.000 1.042 69 K CA 0.702 56.969 56.287 -0.034 0.000 0.958 69 K CB -0.248 32.227 32.500 -0.042 0.000 0.766 69 K HN 0.449 nan 8.250 nan 0.000 0.474 70 L N 0.567 121.775 121.223 -0.026 0.000 2.628 70 L HA 0.012 4.376 4.340 0.040 0.000 0.229 70 L C 0.716 177.578 176.870 -0.014 0.000 1.137 70 L CA -0.059 54.770 54.840 -0.020 0.000 0.909 70 L CB 0.109 42.161 42.059 -0.011 0.000 1.137 70 L HN 0.044 nan 8.230 nan 0.000 0.470 71 D N 0.055 120.446 120.400 -0.015 0.000 2.264 71 D HA -0.120 4.543 4.640 0.040 0.000 0.208 71 D C 2.029 178.323 176.300 -0.010 0.000 0.966 71 D CA 1.297 55.291 54.000 -0.010 0.000 0.864 71 D CB 0.184 40.979 40.800 -0.009 0.000 0.933 71 D HN 0.316 nan 8.370 nan 0.000 0.499 72 S N -0.654 115.037 115.700 -0.016 0.000 2.631 72 S HA 0.386 4.880 4.470 0.040 0.000 0.217 72 S C 0.965 175.559 174.600 -0.009 0.000 0.958 72 S CA 0.073 58.264 58.200 -0.015 0.000 0.920 72 S CB 0.531 63.715 63.200 -0.028 0.000 0.776 72 S HN 0.234 nan 8.310 nan 0.000 0.517 73 G N 0.811 109.609 108.800 -0.004 0.000 2.404 73 G HA2 0.090 4.074 3.960 0.040 0.000 0.230 73 G HA3 0.090 4.074 3.960 0.040 0.000 0.230 73 G C -0.221 174.685 174.900 0.009 0.000 1.516 73 G CA -0.872 44.233 45.100 0.007 0.000 1.026 73 G HN 0.098 nan 8.290 nan 0.000 0.660 74 K N 0.209 120.615 120.400 0.011 0.000 2.314 74 K HA 0.056 4.400 4.320 0.040 0.000 0.198 74 K C 1.043 177.660 176.600 0.027 0.000 1.045 74 K CA 0.318 56.614 56.287 0.014 0.000 0.988 74 K CB 0.530 33.034 32.500 0.007 0.000 0.783 74 K HN 0.594 nan 8.250 nan 0.000 0.484 75 E N 1.751 121.969 120.200 0.031 0.000 2.324 75 E HA 0.065 4.439 4.350 0.040 0.000 0.271 75 E C -0.999 175.683 176.600 0.136 0.000 1.028 75 E CA -0.083 56.342 56.400 0.040 0.000 0.890 75 E CB 0.455 30.127 29.700 -0.048 0.000 1.004 75 E HN 0.083 nan 8.360 nan 0.000 0.431 76 L N 7.469 128.785 121.223 0.154 0.000 2.337 76 L HA 0.389 4.752 4.340 0.040 0.000 0.269 76 L C -0.199 176.817 176.870 0.243 0.000 1.018 76 L CA -0.701 54.222 54.840 0.138 0.000 0.876 76 L CB 0.344 42.472 42.059 0.115 0.000 1.236 76 L HN 0.614 nan 8.230 nan 0.000 0.436 77 H N 2.819 121.872 119.070 -0.029 0.000 2.928 77 H HA 0.655 5.235 4.556 0.039 0.000 0.285 77 H C -1.455 173.862 175.328 -0.018 0.000 1.438 77 H CA -1.170 54.893 56.048 0.025 0.000 1.176 77 H CB 1.879 31.682 29.762 0.068 0.000 1.864 77 H HN 0.285 nan 8.280 nan 0.000 0.567 78 I N 1.276 121.785 120.570 -0.101 0.000 2.619 78 I HA 0.279 4.473 4.170 0.040 0.000 0.292 78 I C -0.999 175.069 176.117 -0.083 0.000 1.100 78 I CA -0.803 60.396 61.300 -0.168 0.000 1.043 78 I CB 2.062 40.030 38.000 -0.055 0.000 1.239 78 I HN 0.365 nan 8.210 nan 0.000 0.420 79 N N 6.642 125.258 118.700 -0.140 0.000 2.284 79 N HA 0.611 5.375 4.740 0.040 0.000 0.300 79 N C -1.236 174.179 175.510 -0.159 0.000 1.047 79 N CA -0.505 52.501 53.050 -0.073 0.000 0.821 79 N CB 2.691 41.089 38.487 -0.149 0.000 1.337 79 N HN 0.417 nan 8.380 nan 0.000 0.482 80 L N 2.720 123.879 121.223 -0.107 0.000 2.294 80 L HA 0.583 4.947 4.340 0.040 0.000 0.283 80 L C -0.353 176.403 176.870 -0.190 0.000 1.015 80 L CA -0.501 54.275 54.840 -0.108 0.000 0.831 80 L CB 1.021 43.074 42.059 -0.010 0.000 1.217 80 L HN 0.346 nan 8.230 nan 0.000 0.420 81 I N 5.679 126.090 120.570 -0.265 0.000 2.390 81 I HA 0.369 4.563 4.170 0.040 0.000 0.283 81 I C -2.322 173.734 176.117 -0.103 0.000 1.016 81 I CA -1.720 59.411 61.300 -0.281 0.000 1.151 81 I CB 2.012 39.727 38.000 -0.476 0.000 1.293 81 I HN 0.325 nan 8.210 nan 0.000 0.458 82 P HA 0.259 nan 4.420 nan 0.000 0.290 82 P C -1.231 176.081 177.300 0.020 0.000 1.275 82 P CA -0.608 62.501 63.100 0.015 0.000 0.841 82 P CB 1.843 33.573 31.700 0.050 0.000 1.042 83 N N 2.484 121.192 118.700 0.013 0.000 2.581 83 N HA 0.103 4.867 4.740 0.040 0.000 0.279 83 N C 0.554 176.078 175.510 0.022 0.000 1.124 83 N CA -0.293 52.769 53.050 0.020 0.000 0.833 83 N CB 1.197 39.689 38.487 0.009 0.000 1.338 83 N HN 0.184 nan 8.380 nan 0.000 0.533 84 K N 1.292 121.709 120.400 0.027 0.000 2.097 84 K HA -0.176 4.168 4.320 0.040 0.000 0.205 84 K C 1.402 178.018 176.600 0.027 0.000 1.050 84 K CA 1.163 57.465 56.287 0.025 0.000 0.938 84 K CB 0.256 32.770 32.500 0.024 0.000 0.718 84 K HN 0.409 nan 8.250 nan 0.000 0.442 85 Q N 1.632 121.449 119.800 0.028 0.000 2.061 85 Q HA -0.180 4.183 4.340 0.040 0.000 0.204 85 Q C 0.951 176.972 176.000 0.035 0.000 0.984 85 Q CA 1.948 57.768 55.803 0.029 0.000 0.846 85 Q CB 0.019 28.775 28.738 0.030 0.000 0.902 85 Q HN 0.230 nan 8.270 nan 0.000 0.421 86 D N -0.934 119.489 120.400 0.037 0.000 2.350 86 D HA 0.044 4.707 4.640 0.040 0.000 0.213 86 D C -0.110 176.224 176.300 0.058 0.000 1.031 86 D CA 0.256 54.287 54.000 0.053 0.000 0.861 86 D CB -0.003 40.829 40.800 0.053 0.000 0.926 86 D HN 0.287 nan 8.370 nan 0.000 0.520 87 R N 0.986 121.509 120.500 0.038 0.000 3.264 87 R HA -0.175 4.189 4.340 0.040 0.000 0.251 87 R C -1.027 175.283 176.300 0.016 0.000 0.971 87 R CA 0.959 57.079 56.100 0.033 0.000 0.658 87 R CB -2.146 28.181 30.300 0.045 0.000 1.095 87 R HN 0.312 nan 8.270 nan 0.000 0.443 88 T N -1.699 112.844 114.554 -0.019 0.000 2.906 88 T HA 0.661 5.034 4.350 0.040 0.000 0.295 88 T C -0.686 173.974 174.700 -0.068 0.000 1.061 88 T CA -1.113 60.930 62.100 -0.094 0.000 1.000 88 T CB 2.174 70.934 68.868 -0.179 0.000 1.103 88 T HN 0.178 nan 8.240 nan 0.000 0.486 89 L N 1.645 122.817 121.223 -0.086 0.000 2.376 89 L HA 0.706 5.070 4.340 0.040 0.000 0.275 89 L C -0.707 176.118 176.870 -0.076 0.000 0.987 89 L CA -0.045 54.771 54.840 -0.039 0.000 0.828 89 L CB 2.004 44.084 42.059 0.035 0.000 1.249 89 L HN 0.972 nan 8.230 nan 0.000 0.409 90 T N 6.020 120.520 114.554 -0.091 0.000 2.797 90 T HA 0.634 5.007 4.350 0.040 0.000 0.279 90 T C -0.492 174.143 174.700 -0.108 0.000 0.991 90 T CA -0.107 61.929 62.100 -0.107 0.000 0.979 90 T CB 1.088 69.877 68.868 -0.132 0.000 0.943 90 T HN 0.324 nan 8.240 nan 0.000 0.444 91 I N 3.542 124.063 120.570 -0.083 0.000 2.328 91 I HA 0.371 4.565 4.170 0.040 0.000 0.287 91 I C -0.332 175.721 176.117 -0.106 0.000 1.012 91 I CA -0.447 60.801 61.300 -0.087 0.000 1.195 91 I CB 1.320 39.287 38.000 -0.054 0.000 1.350 91 I HN 0.322 nan 8.210 nan 0.000 0.464 92 V N 5.748 125.574 119.914 -0.147 0.000 2.459 92 V HA 0.651 4.794 4.120 0.040 0.000 0.295 92 V C -0.625 175.347 176.094 -0.203 0.000 1.029 92 V CA -0.579 61.624 62.300 -0.163 0.000 0.874 92 V CB 1.836 33.546 31.823 -0.189 0.000 0.985 92 V HN 0.853 nan 8.190 nan 0.000 0.438 93 D N 1.245 121.532 120.400 -0.189 0.000 2.552 93 D HA 0.492 5.156 4.640 0.040 0.000 0.239 93 D C 0.013 176.195 176.300 -0.196 0.000 1.139 93 D CA -0.451 53.411 54.000 -0.230 0.000 0.914 93 D CB 1.982 42.669 40.800 -0.189 0.000 1.461 93 D HN 0.482 nan 8.370 nan 0.000 0.462 94 T N -1.604 112.833 114.554 -0.196 0.000 3.242 94 T HA 0.564 4.938 4.350 0.040 0.000 0.253 94 T C 0.869 175.500 174.700 -0.115 0.000 0.946 94 T CA -0.477 61.559 62.100 -0.106 0.000 0.944 94 T CB -0.196 68.668 68.868 -0.008 0.000 1.122 94 T HN 0.547 nan 8.240 nan 0.000 0.546 95 G N 1.086 109.801 108.800 -0.142 0.000 2.494 95 G HA2 0.437 4.421 3.960 0.040 0.000 0.270 95 G HA3 0.437 4.421 3.960 0.040 0.000 0.270 95 G C 0.820 175.649 174.900 -0.118 0.000 1.423 95 G CA -0.720 44.295 45.100 -0.142 0.000 1.055 95 G HN 0.339 nan 8.290 nan 0.000 0.536 96 I N 0.233 120.737 120.570 -0.109 0.000 2.567 96 I HA 0.155 4.348 4.170 0.040 0.000 0.257 96 I C 1.470 177.499 176.117 -0.147 0.000 1.184 96 I CA 1.872 63.090 61.300 -0.136 0.000 1.451 96 I CB -0.687 37.275 38.000 -0.064 0.000 1.089 96 I HN 1.079 nan 8.210 nan 0.000 0.441 97 G N 0.246 109.009 108.800 -0.061 0.000 2.846 97 G HA2 -0.246 3.737 3.960 0.040 0.000 0.660 97 G HA3 -0.246 3.737 3.960 0.040 0.000 0.660 97 G C -0.404 174.571 174.900 0.125 0.000 1.464 97 G CA -0.073 45.031 45.100 0.006 0.000 0.891 97 G HN 0.294 nan 8.290 nan 0.000 0.552 98 M N 0.801 120.463 119.600 0.104 0.000 2.535 98 M HA 0.570 5.074 4.480 0.040 0.000 0.314 98 M C 0.833 177.175 176.300 0.070 0.000 1.153 98 M CA -0.429 54.903 55.300 0.054 0.000 0.924 98 M CB 2.542 35.091 32.600 -0.086 0.000 1.710 98 M HN 1.022 nan 8.290 nan 0.000 0.451 99 T N -2.295 112.222 114.554 -0.061 0.000 2.862 99 T HA 0.346 4.720 4.350 0.040 0.000 0.276 99 T C 0.845 175.452 174.700 -0.155 0.000 0.974 99 T CA -0.795 61.263 62.100 -0.071 0.000 0.966 99 T CB 1.469 70.216 68.868 -0.203 0.000 1.072 99 T HN 0.791 nan 8.240 nan 0.000 0.538 100 K N 0.096 120.337 120.400 -0.266 0.000 2.097 100 K HA -0.066 4.277 4.320 0.040 0.000 0.206 100 K C 2.422 178.848 176.600 -0.289 0.000 1.049 100 K CA 1.215 57.181 56.287 -0.535 0.000 0.933 100 K CB -0.809 31.312 32.500 -0.632 0.000 0.717 100 K HN 0.723 nan 8.250 nan 0.000 0.442 101 A N 1.329 124.036 122.820 -0.189 0.000 1.972 101 A HA -0.179 4.165 4.320 0.040 0.000 0.219 101 A C 1.582 179.081 177.584 -0.141 0.000 1.169 101 A CA 1.824 53.777 52.037 -0.139 0.000 0.635 101 A CB -0.364 18.575 19.000 -0.102 0.000 0.810 101 A HN 0.343 nan 8.150 nan 0.000 0.446 102 D N 0.190 120.494 120.400 -0.160 0.000 2.084 102 D HA -0.090 4.574 4.640 0.040 0.000 0.196 102 D C 1.977 178.161 176.300 -0.193 0.000 0.985 102 D CA 1.126 55.030 54.000 -0.160 0.000 0.826 102 D CB -0.376 40.326 40.800 -0.163 0.000 0.978 102 D HN 0.438 nan 8.370 nan 0.000 0.456 103 L N 0.404 121.494 121.223 -0.221 0.000 2.131 103 L HA -0.112 4.251 4.340 0.040 0.000 0.210 103 L C 2.335 179.104 176.870 -0.169 0.000 1.092 103 L CA 0.802 55.503 54.840 -0.233 0.000 0.759 103 L CB -0.184 41.786 42.059 -0.149 0.000 0.903 103 L HN 0.042 nan 8.230 nan 0.000 0.435 104 I N -1.520 118.939 120.570 -0.185 0.000 3.081 104 I HA -0.038 4.156 4.170 0.040 0.000 0.274 104 I C 1.658 177.729 176.117 -0.077 0.000 1.178 104 I CA 0.417 61.592 61.300 -0.208 0.000 1.460 104 I CB 0.034 37.767 38.000 -0.444 0.000 1.137 104 I HN 0.285 nan 8.210 nan 0.000 0.443 105 N N -0.112 118.545 118.700 -0.071 0.000 2.979 105 N HA 0.067 4.830 4.740 0.040 0.000 0.247 105 N C 1.296 176.795 175.510 -0.019 0.000 1.012 105 N CA 0.202 53.241 53.050 -0.018 0.000 1.061 105 N CB -0.343 38.132 38.487 -0.019 0.000 1.677 105 N HN 0.050 nan 8.380 nan 0.000 0.558 106 N N 2.261 120.933 118.700 -0.046 0.000 2.036 106 N HA -0.091 4.673 4.740 0.040 0.000 0.195 106 N C 1.915 177.398 175.510 -0.045 0.000 1.037 106 N CA 0.965 53.989 53.050 -0.045 0.000 0.855 106 N CB -0.583 37.867 38.487 -0.062 0.000 1.033 106 N HN 0.229 nan 8.380 nan 0.000 0.423 107 L N 0.194 121.370 121.223 -0.078 0.000 2.201 107 L HA -0.022 4.341 4.340 0.040 0.000 0.212 107 L C 2.392 179.253 176.870 -0.014 0.000 1.105 107 L CA 1.008 55.798 54.840 -0.082 0.000 0.775 107 L CB -0.649 41.302 42.059 -0.181 0.000 0.913 107 L HN 0.229 nan 8.230 nan 0.000 0.440 108 G N -0.938 107.871 108.800 0.015 0.000 2.403 108 G HA2 -0.180 3.804 3.960 0.040 0.000 0.216 108 G HA3 -0.180 3.804 3.960 0.040 0.000 0.216 108 G C 1.581 176.519 174.900 0.064 0.000 1.154 108 G CA 0.994 46.144 45.100 0.082 0.000 0.784 108 G HN 0.230 nan 8.290 nan 0.000 0.538 109 T N 1.566 116.144 114.554 0.039 0.000 2.708 109 T HA -0.071 4.303 4.350 0.040 0.000 0.266 109 T C 2.388 177.106 174.700 0.030 0.000 1.037 109 T CA 1.081 63.201 62.100 0.033 0.000 1.146 109 T CB -0.168 68.711 68.868 0.019 0.000 0.865 109 T HN 0.257 nan 8.240 nan 0.000 0.435 110 I N 1.428 122.010 120.570 0.021 0.000 2.202 110 I HA -0.137 4.057 4.170 0.040 0.000 0.242 110 I C 2.928 179.070 176.117 0.042 0.000 1.091 110 I CA 1.085 62.398 61.300 0.023 0.000 1.368 110 I CB -0.555 37.448 38.000 0.006 0.000 1.058 110 I HN 0.170 nan 8.210 nan 0.000 0.410 111 A N 0.711 123.564 122.820 0.056 0.000 2.076 111 A HA -0.205 4.139 4.320 0.040 0.000 0.220 111 A C 2.288 179.903 177.584 0.052 0.000 1.160 111 A CA 1.418 53.503 52.037 0.080 0.000 0.653 111 A CB -0.466 18.613 19.000 0.133 0.000 0.801 111 A HN 0.348 nan 8.150 nan 0.000 0.455 112 K N 0.219 120.644 120.400 0.042 0.000 2.002 112 K HA -0.159 4.185 4.320 0.040 0.000 0.209 112 K C 2.519 179.139 176.600 0.034 0.000 1.048 112 K CA 1.800 58.105 56.287 0.030 0.000 0.930 112 K CB -0.241 32.278 32.500 0.032 0.000 0.714 112 K HN 0.690 nan 8.250 nan 0.000 0.438 113 S N 0.104 115.831 115.700 0.045 0.000 2.383 113 S HA -0.085 4.409 4.470 0.040 0.000 0.227 113 S C 2.254 176.907 174.600 0.089 0.000 1.026 113 S CA 1.121 59.355 58.200 0.057 0.000 0.981 113 S CB -0.712 62.521 63.200 0.055 0.000 0.818 113 S HN 0.375 nan 8.310 nan 0.000 0.472 114 G N 1.340 110.204 108.800 0.106 0.000 2.418 114 G HA2 -0.131 3.853 3.960 0.040 0.000 0.217 114 G HA3 -0.131 3.853 3.960 0.040 0.000 0.217 114 G C 1.480 176.468 174.900 0.147 0.000 1.158 114 G CA 1.419 46.623 45.100 0.174 0.000 0.771 114 G HN 0.548 nan 8.290 nan 0.000 0.545 115 T N 0.380 114.983 114.554 0.081 0.000 2.674 115 T HA -0.095 4.279 4.350 0.040 0.000 0.265 115 T C 2.221 176.921 174.700 0.001 0.000 1.039 115 T CA 1.583 63.712 62.100 0.050 0.000 1.150 115 T CB -0.177 68.683 68.868 -0.013 0.000 0.864 115 T HN 0.428 nan 8.240 nan 0.000 0.427 116 K N 1.171 121.571 120.400 -0.001 0.000 2.020 116 K HA -0.131 4.213 4.320 0.040 0.000 0.212 116 K C 2.501 179.074 176.600 -0.045 0.000 1.050 116 K CA 1.514 57.786 56.287 -0.025 0.000 0.929 116 K CB -0.428 32.072 32.500 0.001 0.000 0.714 116 K HN 0.261 nan 8.250 nan 0.000 0.443 117 A N 0.842 123.669 122.820 0.012 0.000 1.883 117 A HA -0.188 4.156 4.320 0.040 0.000 0.217 117 A C 2.062 179.480 177.584 -0.276 0.000 1.186 117 A CA 1.603 53.659 52.037 0.033 0.000 0.624 117 A CB -0.957 18.220 19.000 0.294 0.000 0.822 117 A HN 0.571 nan 8.150 nan 0.000 0.444 118 F N 0.166 119.627 119.950 -0.816 0.000 2.095 118 F HA -0.181 4.367 4.527 0.035 0.000 0.298 118 F C 2.203 177.614 175.800 -0.648 0.000 1.104 118 F CA 1.846 59.010 58.000 -1.392 0.000 1.232 118 F CB -0.346 38.077 39.000 -0.961 0.000 0.987 118 F HN 0.104 nan 8.300 nan 0.000 0.475 119 M N 0.244 119.524 119.600 -0.532 0.000 2.213 119 M HA -0.168 4.335 4.480 0.040 0.000 0.263 119 M C 2.011 178.101 176.300 -0.351 0.000 1.062 119 M CA 1.492 56.491 55.300 -0.502 0.000 1.105 119 M CB -1.184 31.241 32.600 -0.291 0.000 1.385 119 M HN 0.300 nan 8.290 nan 0.000 0.417 120 E N -0.017 120.035 120.200 -0.247 0.000 2.112 120 E HA -0.045 4.328 4.350 0.040 0.000 0.190 120 E C 2.093 178.613 176.600 -0.134 0.000 0.979 120 E CA 1.009 57.322 56.400 -0.146 0.000 0.814 120 E CB -0.099 29.556 29.700 -0.075 0.000 0.762 120 E HN 0.472 nan 8.360 nan 0.000 0.460 121 A N 1.399 124.122 122.820 -0.160 0.000 1.933 121 A HA -0.160 4.184 4.320 0.040 0.000 0.218 121 A C 2.187 179.708 177.584 -0.104 0.000 1.175 121 A CA 1.014 53.019 52.037 -0.052 0.000 0.628 121 A CB -0.600 18.445 19.000 0.074 0.000 0.814 121 A HN 0.120 nan 8.150 nan 0.000 0.444 122 L N -0.910 120.148 121.223 -0.276 0.000 2.017 122 L HA -0.218 4.146 4.340 0.040 0.000 0.208 122 L C 2.820 179.596 176.870 -0.157 0.000 1.073 122 L CA 1.241 55.919 54.840 -0.271 0.000 0.745 122 L CB -0.539 41.228 42.059 -0.488 0.000 0.894 122 L HN 0.364 nan 8.230 nan 0.000 0.432 123 Q N -0.192 119.516 119.800 -0.153 0.000 2.226 123 Q HA -0.124 4.240 4.340 0.040 0.000 0.204 123 Q C 2.020 177.987 176.000 -0.055 0.000 0.975 123 Q CA 1.460 57.206 55.803 -0.095 0.000 0.866 123 Q CB -0.261 28.423 28.738 -0.090 0.000 0.915 123 Q HN 0.515 nan 8.270 nan 0.000 0.440 124 A N -0.759 122.034 122.820 -0.046 0.000 2.278 124 A HA 0.395 4.738 4.320 0.040 0.000 0.212 124 A C 1.365 178.951 177.584 0.003 0.000 1.213 124 A CA 0.919 52.948 52.037 -0.013 0.000 0.840 124 A CB -0.056 18.946 19.000 0.003 0.000 0.866 124 A HN 0.399 nan 8.150 nan 0.000 0.489 125 G N -2.148 106.649 108.800 -0.005 0.000 2.231 125 G HA2 0.135 4.119 3.960 0.040 0.000 0.206 125 G HA3 0.135 4.119 3.960 0.040 0.000 0.206 125 G C 0.580 175.498 174.900 0.030 0.000 0.996 125 G CA 0.109 45.218 45.100 0.015 0.000 0.645 125 G HN 1.446 nan 8.290 nan 0.000 0.498 126 A N 0.541 123.381 122.820 0.033 0.000 2.310 126 A HA 0.592 4.936 4.320 0.040 0.000 0.260 126 A C 0.442 178.053 177.584 0.045 0.000 1.112 126 A CA 0.781 52.863 52.037 0.076 0.000 0.804 126 A CB 0.246 19.331 19.000 0.142 0.000 1.081 126 A HN 0.946 nan 8.150 nan 0.000 0.499 127 D N -1.441 119.014 120.400 0.092 0.000 2.531 127 D HA 0.328 4.991 4.640 0.040 0.000 0.244 127 D C 0.607 176.939 176.300 0.053 0.000 1.090 127 D CA -0.609 53.415 54.000 0.040 0.000 0.989 127 D CB 0.886 41.745 40.800 0.099 0.000 1.433 127 D HN 0.278 nan 8.370 nan 0.000 0.492 128 I N 0.580 121.032 120.570 -0.198 0.000 2.399 128 I HA -0.297 3.896 4.170 0.040 0.000 0.254 128 I C 2.355 178.417 176.117 -0.092 0.000 1.146 128 I CA 1.721 62.911 61.300 -0.184 0.000 1.412 128 I CB -0.323 37.206 38.000 -0.784 0.000 1.076 128 I HN 0.455 nan 8.210 nan 0.000 0.432 129 S N 0.358 116.032 115.700 -0.043 0.000 2.507 129 S HA -0.081 4.413 4.470 0.040 0.000 0.235 129 S C 1.658 176.287 174.600 0.049 0.000 0.988 129 S CA 0.737 58.981 58.200 0.073 0.000 0.944 129 S CB -0.351 62.953 63.200 0.173 0.000 0.762 129 S HN 0.478 nan 8.310 nan 0.000 0.526 130 M N 0.461 120.127 119.600 0.109 0.000 2.428 130 M HA 0.412 4.916 4.480 0.040 0.000 0.239 130 M C 1.638 177.984 176.300 0.077 0.000 1.121 130 M CA -0.009 55.372 55.300 0.134 0.000 1.019 130 M CB -0.173 32.586 32.600 0.266 0.000 1.485 130 M HN 0.305 nan 8.290 nan 0.000 0.484 131 I N 0.809 121.262 120.570 -0.195 0.000 2.381 131 I HA -0.262 3.932 4.170 0.040 0.000 0.255 131 I C 2.034 177.989 176.117 -0.269 0.000 1.140 131 I CA 1.593 62.456 61.300 -0.727 0.000 1.404 131 I CB -0.052 37.533 38.000 -0.692 0.000 1.075 131 I HN 0.387 nan 8.210 nan 0.000 0.433 132 G N -0.285 108.429 108.800 -0.144 0.000 2.432 132 G HA2 -0.248 3.736 3.960 0.040 0.000 0.219 132 G HA3 -0.248 3.736 3.960 0.040 0.000 0.219 132 G C 1.405 176.224 174.900 -0.135 0.000 1.135 132 G CA 0.386 45.421 45.100 -0.109 0.000 0.767 132 G HN 0.537 nan 8.290 nan 0.000 0.550 133 Q N -0.741 118.925 119.800 -0.224 0.000 2.541 133 Q HA 0.070 4.434 4.340 0.040 0.000 0.215 133 Q C 0.665 176.272 176.000 -0.655 0.000 0.977 133 Q CA 0.396 55.929 55.803 -0.450 0.000 0.934 133 Q CB -0.036 28.338 28.738 -0.606 0.000 0.988 133 Q HN 0.644 nan 8.270 nan 0.000 0.521 134 F N -1.292 118.589 119.950 -0.114 0.000 2.683 134 F HA 0.331 4.880 4.527 0.037 0.000 0.306 134 F C 1.265 177.027 175.800 -0.063 0.000 1.102 134 F CA 0.001 57.958 58.000 -0.072 0.000 1.244 134 F CB 0.971 39.932 39.000 -0.066 0.000 1.029 134 F HN 0.017 nan 8.300 nan 0.000 0.545 135 G N 1.136 109.957 108.800 0.034 0.000 2.168 135 G HA2 -0.278 3.705 3.960 0.040 0.000 0.257 135 G HA3 -0.278 3.705 3.960 0.040 0.000 0.257 135 G C 0.475 175.411 174.900 0.060 0.000 0.997 135 G CA 0.632 45.747 45.100 0.026 0.000 0.708 135 G HN 0.692 nan 8.290 nan 0.000 0.520 136 V N -3.097 116.855 119.914 0.063 0.000 2.991 136 V HA 0.704 4.847 4.120 0.040 0.000 0.355 136 V C 1.796 177.966 176.094 0.127 0.000 1.384 136 V CA 0.893 63.288 62.300 0.159 0.000 1.171 136 V CB 0.054 31.991 31.823 0.189 0.000 1.190 136 V HN 0.748 nan 8.190 nan 0.000 0.540 137 G N 0.786 109.600 108.800 0.023 0.000 2.450 137 G HA2 -0.281 3.703 3.960 0.040 0.000 0.220 137 G HA3 -0.281 3.703 3.960 0.040 0.000 0.220 137 G C 1.127 176.033 174.900 0.010 0.000 1.130 137 G CA 1.259 46.351 45.100 -0.013 0.000 0.760 137 G HN 0.618 nan 8.290 nan 0.000 0.557 138 F N 1.090 120.943 119.950 -0.161 0.000 2.115 138 F HA -0.218 4.333 4.527 0.039 0.000 0.300 138 F C 2.207 177.861 175.800 -0.244 0.000 1.092 138 F CA 1.377 59.206 58.000 -0.285 0.000 1.245 138 F CB -0.280 38.410 39.000 -0.516 0.000 0.995 138 F HN 0.231 nan 8.300 nan 0.000 0.481 139 Y N 0.456 120.753 120.300 -0.004 0.000 2.639 139 Y HA -0.099 4.473 4.550 0.038 0.000 0.297 139 Y C 2.739 178.651 175.900 0.021 0.000 1.151 139 Y CA 0.891 58.993 58.100 0.004 0.000 1.335 139 Y CB -1.187 37.310 38.460 0.063 0.000 0.994 139 Y HN 0.240 nan 8.280 nan 0.000 0.548 140 S N -0.615 115.115 115.700 0.049 0.000 2.507 140 S HA -0.087 4.407 4.470 0.040 0.000 0.235 140 S C 2.171 176.762 174.600 -0.014 0.000 0.988 140 S CA 0.471 58.702 58.200 0.051 0.000 0.944 140 S CB -0.462 62.759 63.200 0.034 0.000 0.762 140 S HN 0.362 nan 8.310 nan 0.000 0.526 141 A N 0.680 123.387 122.820 -0.189 0.000 2.076 141 A HA 0.004 4.347 4.320 0.040 0.000 0.220 141 A C 1.597 178.900 177.584 -0.468 0.000 1.160 141 A CA 1.024 52.827 52.037 -0.390 0.000 0.653 141 A CB -1.001 17.593 19.000 -0.677 0.000 0.801 141 A HN 0.673 nan 8.150 nan 0.000 0.455 142 Y N -0.357 119.857 120.300 -0.145 0.000 2.529 142 Y HA 0.164 4.737 4.550 0.038 0.000 0.290 142 Y C 1.717 177.575 175.900 -0.069 0.000 1.177 142 Y CA 0.184 58.236 58.100 -0.080 0.000 1.305 142 Y CB -0.277 38.175 38.460 -0.013 0.000 1.047 142 Y HN 0.212 nan 8.280 nan 0.000 0.522 143 L N -0.792 120.425 121.223 -0.010 0.000 2.217 143 L HA -0.100 4.264 4.340 0.040 0.000 0.211 143 L C 1.805 178.622 176.870 -0.088 0.000 1.107 143 L CA 1.082 55.924 54.840 0.004 0.000 0.783 143 L CB -0.126 41.961 42.059 0.046 0.000 0.919 143 L HN 0.289 nan 8.230 nan 0.000 0.442 144 V N -5.460 114.292 119.914 -0.271 0.000 3.485 144 V HA 0.501 4.644 4.120 0.040 0.000 0.280 144 V C 0.560 176.493 176.094 -0.269 0.000 1.495 144 V CA -0.059 62.050 62.300 -0.319 0.000 1.018 144 V CB 0.198 31.599 31.823 -0.703 0.000 0.818 144 V HN 0.069 nan 8.190 nan 0.000 0.436 145 A N 1.481 124.125 122.820 -0.293 0.000 2.318 145 A HA 0.689 5.033 4.320 0.040 0.000 0.324 145 A C 0.889 178.423 177.584 -0.082 0.000 1.170 145 A CA 0.158 52.059 52.037 -0.227 0.000 0.810 145 A CB 1.179 19.959 19.000 -0.367 0.000 1.198 145 A HN 0.532 nan 8.150 nan 0.000 0.484 146 E N 1.709 121.920 120.200 0.017 0.000 2.299 146 E HA 0.051 4.425 4.350 0.040 0.000 0.193 146 E C 0.384 177.072 176.600 0.147 0.000 0.998 146 E CA 0.683 57.141 56.400 0.096 0.000 0.851 146 E CB 0.207 29.950 29.700 0.071 0.000 0.795 146 E HN 0.475 nan 8.360 nan 0.000 0.492 147 K N 0.653 121.126 120.400 0.122 0.000 2.535 147 K HA 0.374 4.717 4.320 0.040 0.000 0.251 147 K C -1.975 174.767 176.600 0.235 0.000 0.942 147 K CA -0.663 55.729 56.287 0.175 0.000 0.798 147 K CB 2.655 35.172 32.500 0.028 0.000 1.267 147 K HN -0.045 nan 8.250 nan 0.000 0.434 148 V N 2.877 122.938 119.914 0.246 0.000 2.487 148 V HA 0.441 4.584 4.120 0.040 0.000 0.298 148 V C -0.703 175.658 176.094 0.446 0.000 1.028 148 V CA -0.603 61.846 62.300 0.248 0.000 0.860 148 V CB 1.910 33.773 31.823 0.067 0.000 0.991 148 V HN 0.858 nan 8.190 nan 0.000 0.427 149 T N 4.303 119.092 114.554 0.391 0.000 2.792 149 T HA 0.587 4.961 4.350 0.040 0.000 0.280 149 T C -0.473 174.444 174.700 0.360 0.000 0.990 149 T CA -0.421 61.917 62.100 0.398 0.000 0.960 149 T CB 1.618 70.702 68.868 0.360 0.000 0.939 149 T HN 0.323 nan 8.240 nan 0.000 0.439 150 V N 5.249 125.442 119.914 0.465 0.000 2.378 150 V HA 0.422 4.565 4.120 0.040 0.000 0.288 150 V C -0.417 175.815 176.094 0.230 0.000 1.016 150 V CA -0.904 61.573 62.300 0.295 0.000 0.840 150 V CB 1.212 33.154 31.823 0.198 0.000 0.994 150 V HN 0.745 nan 8.190 nan 0.000 0.431 151 I N 4.053 124.707 120.570 0.140 0.000 2.336 151 I HA 0.588 4.782 4.170 0.040 0.000 0.292 151 I C 0.248 176.411 176.117 0.076 0.000 0.991 151 I CA 0.218 61.589 61.300 0.117 0.000 1.227 151 I CB 1.449 39.497 38.000 0.080 0.000 1.366 151 I HN 0.625 nan 8.210 nan 0.000 0.466 152 T N 5.399 120.011 114.554 0.095 0.000 2.894 152 T HA 0.574 4.948 4.350 0.040 0.000 0.309 152 T C -1.239 173.514 174.700 0.088 0.000 1.208 152 T CA -0.650 61.490 62.100 0.067 0.000 1.016 152 T CB 1.917 70.813 68.868 0.047 0.000 1.192 152 T HN 0.577 nan 8.240 nan 0.000 0.491 153 K N 2.380 122.817 120.400 0.061 0.000 2.565 153 K HA 0.452 4.796 4.320 0.040 0.000 0.249 153 K C -1.615 175.032 176.600 0.078 0.000 0.958 153 K CA -0.726 55.597 56.287 0.061 0.000 0.806 153 K CB 0.871 33.377 32.500 0.011 0.000 1.194 153 K HN 0.693 nan 8.250 nan 0.000 0.434 154 H N 3.533 122.622 119.070 0.030 0.000 2.499 154 H HA 0.361 4.940 4.556 0.039 0.000 0.340 154 H C 0.215 175.553 175.328 0.016 0.000 1.148 154 H CA -0.294 55.767 56.048 0.021 0.000 1.215 154 H CB 1.618 31.401 29.762 0.036 0.000 1.529 154 H HN 0.688 nan 8.280 nan 0.000 0.510 155 N N 1.961 120.594 118.700 -0.112 0.000 2.091 155 N HA -0.166 4.597 4.740 0.040 0.000 0.193 155 N C 0.488 176.080 175.510 0.136 0.000 1.021 155 N CA 1.403 54.457 53.050 0.006 0.000 0.862 155 N CB 0.027 38.474 38.487 -0.067 0.000 1.018 155 N HN 0.627 nan 8.380 nan 0.000 0.429 156 D N -0.051 120.543 120.400 0.325 0.000 2.349 156 D HA 0.043 4.706 4.640 0.040 0.000 0.224 156 D C 0.123 176.502 176.300 0.131 0.000 1.029 156 D CA 0.614 54.735 54.000 0.201 0.000 0.879 156 D CB 0.255 41.156 40.800 0.169 0.000 0.906 156 D HN 0.241 nan 8.370 nan 0.000 0.528 157 D N -0.662 119.828 120.400 0.149 0.000 2.759 157 D HA 0.160 4.824 4.640 0.040 0.000 0.321 157 D C -0.557 175.777 176.300 0.057 0.000 1.267 157 D CA -0.427 53.649 54.000 0.128 0.000 0.933 157 D CB 1.645 42.563 40.800 0.197 0.000 1.431 157 D HN -0.345 nan 8.370 nan 0.000 0.504 158 E N 0.274 120.443 120.200 -0.051 0.000 2.292 158 E HA 0.193 4.566 4.350 0.040 0.000 0.258 158 E C -0.403 175.913 176.600 -0.473 0.000 1.115 158 E CA -0.474 55.756 56.400 -0.283 0.000 0.929 158 E CB 0.687 30.149 29.700 -0.396 0.000 1.161 158 E HN 0.316 nan 8.360 nan 0.000 0.453 159 Q N 0.820 120.391 119.800 -0.383 0.000 2.288 159 Q HA 0.189 4.552 4.340 0.040 0.000 0.258 159 Q C -1.383 174.382 176.000 -0.392 0.000 0.957 159 Q CA 0.035 55.688 55.803 -0.251 0.000 0.919 159 Q CB 0.314 28.986 28.738 -0.111 0.000 1.185 159 Q HN 0.321 nan 8.270 nan 0.000 0.408 160 Y N 0.836 121.176 120.300 0.068 0.000 2.562 160 Y HA 0.678 5.251 4.550 0.039 0.000 0.343 160 Y C -0.335 175.635 175.900 0.117 0.000 1.025 160 Y CA -1.081 57.074 58.100 0.092 0.000 1.082 160 Y CB 2.161 40.681 38.460 0.100 0.000 1.264 160 Y HN 0.643 nan 8.280 nan 0.000 0.478 161 A N 1.632 124.651 122.820 0.331 0.000 2.310 161 A HA 0.474 4.818 4.320 0.040 0.000 0.304 161 A C -1.788 176.001 177.584 0.342 0.000 1.231 161 A CA -0.514 51.691 52.037 0.280 0.000 0.799 161 A CB 0.054 19.172 19.000 0.197 0.000 1.162 161 A HN 0.826 nan 8.150 nan 0.000 0.486 162 W N 2.350 123.744 121.300 0.158 0.000 2.512 162 W HA 0.664 5.348 4.660 0.040 0.000 0.335 162 W C -0.157 176.485 176.519 0.205 0.000 1.088 162 W CA -0.139 57.307 57.345 0.169 0.000 1.236 162 W CB 0.859 30.366 29.460 0.079 0.000 1.307 162 W HN 0.739 nan 8.180 nan 0.000 0.567 163 E N 3.476 123.471 120.200 -0.341 0.000 2.372 163 E HA 0.477 4.851 4.350 0.040 0.000 0.279 163 E C -1.854 174.384 176.600 -0.604 0.000 0.946 163 E CA -0.674 55.552 56.400 -0.290 0.000 0.769 163 E CB 2.073 31.766 29.700 -0.012 0.000 1.230 163 E HN 0.287 nan 8.360 nan 0.000 0.442 164 S N 1.397 116.936 115.700 -0.268 0.000 2.560 164 S HA 0.320 4.814 4.470 0.040 0.000 0.283 164 S C -1.153 173.610 174.600 0.271 0.000 1.141 164 S CA -0.502 57.693 58.200 -0.009 0.000 0.902 164 S CB 1.574 64.828 63.200 0.091 0.000 1.104 164 S HN 0.313 nan 8.310 nan 0.000 0.454 165 S N 2.870 118.697 115.700 0.212 0.000 2.562 165 S HA 0.658 5.151 4.470 0.040 0.000 0.246 165 S C 0.779 175.498 174.600 0.199 0.000 1.056 165 S CA 0.246 58.587 58.200 0.236 0.000 1.042 165 S CB -0.164 63.106 63.200 0.117 0.000 0.822 165 S HN 1.679 nan 8.310 nan 0.000 0.465 166 A N 1.156 124.088 122.820 0.187 0.000 5.691 166 A HA 0.130 4.473 4.320 0.040 0.000 0.271 166 A C 1.373 179.036 177.584 0.132 0.000 2.133 166 A CA 0.499 52.574 52.037 0.063 0.000 0.713 166 A CB -1.806 17.133 19.000 -0.101 0.000 1.115 166 A HN 1.806 nan 8.150 nan 0.000 0.356 167 G N -2.120 106.723 108.800 0.072 0.000 2.155 167 G HA2 0.348 4.331 3.960 0.040 0.000 0.257 167 G HA3 0.348 4.331 3.960 0.040 0.000 0.257 167 G C 1.395 176.361 174.900 0.110 0.000 0.983 167 G CA 1.025 46.169 45.100 0.074 0.000 0.676 167 G HN 3.190 nan 8.290 nan 0.000 0.528 168 G N -2.042 106.879 108.800 0.201 0.000 2.195 168 G HA2 0.180 4.164 3.960 0.040 0.000 0.246 168 G HA3 0.180 4.164 3.960 0.040 0.000 0.246 168 G C 0.614 175.713 174.900 0.332 0.000 0.984 168 G CA 1.445 46.712 45.100 0.278 0.000 0.633 168 G HN 2.589 nan 8.290 nan 0.000 0.525 169 S N -0.575 115.271 115.700 0.243 0.000 2.627 169 S HA 0.933 5.427 4.470 0.040 0.000 0.283 169 S C -0.703 173.841 174.600 -0.094 0.000 1.127 169 S CA -0.228 57.944 58.200 -0.047 0.000 0.863 169 S CB 2.668 65.800 63.200 -0.114 0.000 1.121 169 S HN 1.762 nan 8.310 nan 0.000 0.479 170 F N -1.139 118.548 119.950 -0.439 0.000 2.645 170 F HA 0.864 5.416 4.527 0.041 0.000 0.310 170 F C -0.565 175.054 175.800 -0.302 0.000 1.102 170 F CA -0.621 57.067 58.000 -0.521 0.000 0.952 170 F CB 1.294 39.748 39.000 -0.910 0.000 1.326 170 F HN 0.844 nan 8.300 nan 0.000 0.456 171 T N -0.352 114.101 114.554 -0.167 0.000 2.932 171 T HA 0.869 5.243 4.350 0.040 0.000 0.289 171 T C -1.361 173.405 174.700 0.110 0.000 1.039 171 T CA -0.847 61.226 62.100 -0.045 0.000 1.024 171 T CB 1.767 70.597 68.868 -0.063 0.000 1.090 171 T HN 0.825 nan 8.240 nan 0.000 0.496 172 V N 1.940 122.000 119.914 0.244 0.000 2.808 172 V HA 0.785 4.928 4.120 0.040 0.000 0.308 172 V C -0.508 175.735 176.094 0.248 0.000 1.099 172 V CA -1.064 61.405 62.300 0.282 0.000 0.920 172 V CB 1.982 33.983 31.823 0.296 0.000 1.014 172 V HN 1.237 nan 8.190 nan 0.000 0.425 173 R N 0.997 121.653 120.500 0.260 0.000 2.739 173 R HA 0.676 5.040 4.340 0.040 0.000 0.271 173 R C -1.046 175.444 176.300 0.317 0.000 1.010 173 R CA -0.735 55.509 56.100 0.239 0.000 0.897 173 R CB 1.668 32.056 30.300 0.147 0.000 1.236 173 R HN 0.432 nan 8.270 nan 0.000 0.466 174 T N 1.531 116.231 114.554 0.243 0.000 2.799 174 T HA 0.018 4.391 4.350 0.040 0.000 0.296 174 T C -0.618 174.112 174.700 0.051 0.000 0.947 174 T CA 0.359 62.522 62.100 0.104 0.000 1.141 174 T CB 0.496 69.385 68.868 0.035 0.000 0.891 174 T HN 0.479 nan 8.240 nan 0.000 0.533 175 D N 2.333 122.739 120.400 0.009 0.000 2.317 175 D HA 0.164 4.828 4.640 0.040 0.000 0.252 175 D C 1.206 177.503 176.300 -0.005 0.000 1.174 175 D CA -0.288 53.727 54.000 0.026 0.000 0.866 175 D CB 0.788 41.614 40.800 0.043 0.000 1.127 175 D HN 0.519 nan 8.370 nan 0.000 0.467 176 T N 0.296 114.857 114.554 0.012 0.000 3.145 176 T HA 0.280 4.653 4.350 0.040 0.000 0.255 176 T C 1.047 175.753 174.700 0.011 0.000 1.039 176 T CA -0.443 61.659 62.100 0.004 0.000 0.928 176 T CB 0.241 69.115 68.868 0.010 0.000 1.029 176 T HN 0.292 nan 8.240 nan 0.000 0.554 177 G N 1.214 110.024 108.800 0.018 0.000 4.699 177 G HA2 0.523 4.506 3.960 0.040 0.000 0.308 177 G HA3 0.523 4.506 3.960 0.040 0.000 0.308 177 G C -0.475 174.438 174.900 0.022 0.000 1.399 177 G CA -0.539 44.575 45.100 0.022 0.000 1.221 177 G HN 0.554 nan 8.290 nan 0.000 0.596 178 E N -0.208 120.002 120.200 0.016 0.000 7.508 178 E HA -0.096 4.278 4.350 0.040 0.000 0.230 178 E C -2.812 173.794 176.600 0.010 0.000 0.857 178 E CA -0.622 55.787 56.400 0.014 0.000 1.624 178 E CB -0.409 29.303 29.700 0.020 0.000 0.900 178 E HN 0.290 nan 8.360 nan 0.000 0.262 179 P HA -0.002 nan 4.420 nan 0.000 0.265 179 P C 0.276 177.579 177.300 0.005 0.000 1.187 179 P CA 0.439 63.538 63.100 -0.001 0.000 0.766 179 P CB 0.439 32.137 31.700 -0.003 0.000 0.820 180 M N 1.361 120.962 119.600 0.001 0.000 2.414 180 M HA 0.142 4.646 4.480 0.040 0.000 0.251 180 M C 1.594 177.896 176.300 0.003 0.000 1.116 180 M CA 0.949 56.251 55.300 0.004 0.000 1.056 180 M CB 0.001 32.600 32.600 -0.001 0.000 1.388 180 M HN 0.716 nan 8.290 nan 0.000 0.487 181 G N 1.966 110.764 108.800 -0.003 0.000 3.909 181 G HA2 -0.294 3.690 3.960 0.040 0.000 0.218 181 G HA3 -0.294 3.690 3.960 0.040 0.000 0.218 181 G C 0.448 175.339 174.900 -0.015 0.000 1.404 181 G CA 0.384 45.481 45.100 -0.005 0.000 0.905 181 G HN 0.432 nan 8.290 nan 0.000 0.589 182 R N 0.022 120.510 120.500 -0.020 0.000 2.808 182 R HA 0.545 4.909 4.340 0.040 0.000 0.254 182 R C -0.174 176.099 176.300 -0.045 0.000 1.145 182 R CA 0.679 56.755 56.100 -0.040 0.000 1.066 182 R CB 0.625 30.889 30.300 -0.060 0.000 1.268 182 R HN 2.209 nan 8.270 nan 0.000 0.447 183 G N 1.047 109.818 108.800 -0.048 0.000 2.357 183 G HA2 0.123 4.107 3.960 0.040 0.000 0.289 183 G HA3 0.123 4.107 3.960 0.040 0.000 0.289 183 G C -1.576 173.296 174.900 -0.047 0.000 1.302 183 G CA -0.565 44.498 45.100 -0.061 0.000 0.936 183 G HN 0.486 nan 8.290 nan 0.000 0.513 184 T N 0.743 115.257 114.554 -0.065 0.000 2.893 184 T HA 0.680 5.053 4.350 0.040 0.000 0.293 184 T C -0.745 173.921 174.700 -0.055 0.000 1.027 184 T CA -0.666 61.401 62.100 -0.054 0.000 0.988 184 T CB 1.893 70.716 68.868 -0.076 0.000 1.043 184 T HN 0.558 nan 8.240 nan 0.000 0.461 185 K N 2.062 122.446 120.400 -0.027 0.000 2.535 185 K HA 0.563 4.907 4.320 0.040 0.000 0.253 185 K C -1.211 175.392 176.600 0.005 0.000 0.953 185 K CA -0.707 55.563 56.287 -0.029 0.000 0.863 185 K CB 2.153 34.639 32.500 -0.023 0.000 1.111 185 K HN 0.285 nan 8.250 nan 0.000 0.431 186 V N 5.546 125.458 119.914 -0.004 0.000 2.318 186 V HA 0.309 4.453 4.120 0.040 0.000 0.271 186 V C 0.021 176.104 176.094 -0.019 0.000 1.030 186 V CA -0.613 61.708 62.300 0.034 0.000 0.844 186 V CB 0.492 32.344 31.823 0.050 0.000 1.015 186 V HN 0.639 nan 8.190 nan 0.000 0.460 187 I N 6.377 126.936 120.570 -0.019 0.000 2.304 187 I HA 0.338 4.531 4.170 0.040 0.000 0.291 187 I C -0.274 175.716 176.117 -0.213 0.000 1.018 187 I CA -0.222 60.997 61.300 -0.135 0.000 1.260 187 I CB 0.991 38.899 38.000 -0.153 0.000 1.390 187 I HN 0.366 nan 8.210 nan 0.000 0.475 188 L N 6.457 127.536 121.223 -0.240 0.000 2.255 188 L HA 0.331 4.695 4.340 0.040 0.000 0.289 188 L C 0.022 176.726 176.870 -0.277 0.000 1.046 188 L CA -0.555 54.139 54.840 -0.243 0.000 0.816 188 L CB 0.166 42.088 42.059 -0.229 0.000 1.197 188 L HN 0.516 nan 8.230 nan 0.000 0.427 189 H N 5.496 124.522 119.070 -0.073 0.000 2.969 189 H HA 0.268 4.848 4.556 0.040 0.000 0.269 189 H C 0.071 175.361 175.328 -0.063 0.000 1.223 189 H CA -0.416 55.607 56.048 -0.040 0.000 1.400 189 H CB 0.523 30.279 29.762 -0.010 0.000 1.500 189 H HN 0.456 nan 8.280 nan 0.000 0.486 190 L N 2.506 123.732 121.223 0.004 0.000 2.483 190 L HA 0.031 4.395 4.340 0.040 0.000 0.275 190 L C 1.000 177.879 176.870 0.015 0.000 1.220 190 L CA 0.209 55.035 54.840 -0.023 0.000 0.833 190 L CB 0.463 42.516 42.059 -0.010 0.000 1.102 190 L HN 0.350 nan 8.230 nan 0.000 0.490 191 K N 1.276 121.678 120.400 0.003 0.000 2.258 191 K HA 0.007 4.351 4.320 0.040 0.000 0.264 191 K C 0.903 177.521 176.600 0.029 0.000 1.007 191 K CA -0.259 56.042 56.287 0.023 0.000 0.941 191 K CB 0.859 33.373 32.500 0.025 0.000 0.966 191 K HN 0.536 nan 8.250 nan 0.000 0.480 192 E N 1.670 121.888 120.200 0.030 0.000 2.147 192 E HA -0.259 4.115 4.350 0.040 0.000 0.199 192 E C 0.762 177.376 176.600 0.023 0.000 1.005 192 E CA 1.902 58.318 56.400 0.026 0.000 0.810 192 E CB 0.149 29.864 29.700 0.025 0.000 0.736 192 E HN 0.630 nan 8.360 nan 0.000 0.460 193 D N -0.785 119.631 120.400 0.027 0.000 2.336 193 D HA -0.061 4.603 4.640 0.040 0.000 0.228 193 D C 0.450 176.765 176.300 0.026 0.000 1.120 193 D CA 0.109 54.124 54.000 0.024 0.000 0.839 193 D CB 0.355 41.174 40.800 0.032 0.000 0.932 193 D HN 0.117 nan 8.370 nan 0.000 0.509 194 Q N 0.252 120.075 119.800 0.039 0.000 2.135 194 Q HA 0.079 4.443 4.340 0.040 0.000 0.231 194 Q C 1.124 177.158 176.000 0.056 0.000 0.817 194 Q CA 0.172 56.025 55.803 0.083 0.000 1.073 194 Q CB 0.671 29.496 28.738 0.146 0.000 1.176 194 Q HN 0.427 nan 8.270 nan 0.000 0.478 195 T N -2.502 112.050 114.554 -0.003 0.000 3.163 195 T HA -0.104 4.270 4.350 0.040 0.000 0.260 195 T C 1.387 176.042 174.700 -0.075 0.000 1.156 195 T CA 0.862 62.956 62.100 -0.010 0.000 1.072 195 T CB -0.010 68.855 68.868 -0.005 0.000 0.937 195 T HN 0.488 nan 8.240 nan 0.000 0.528 196 E N 0.212 120.283 120.200 -0.215 0.000 2.268 196 E HA -0.191 4.183 4.350 0.040 0.000 0.195 196 E C 0.794 177.188 176.600 -0.344 0.000 0.995 196 E CA 0.756 56.966 56.400 -0.317 0.000 0.836 196 E CB -0.653 28.774 29.700 -0.454 0.000 0.763 196 E HN 0.632 nan 8.360 nan 0.000 0.491 197 Y N 0.750 121.079 120.300 0.050 0.000 2.553 197 Y HA 0.161 4.733 4.550 0.037 0.000 0.303 197 Y C 1.491 177.430 175.900 0.066 0.000 1.194 197 Y CA 0.351 58.506 58.100 0.092 0.000 1.305 197 Y CB 0.051 38.593 38.460 0.136 0.000 1.045 197 Y HN 0.071 nan 8.280 nan 0.000 0.514 198 L N -0.912 120.367 121.223 0.094 0.000 2.638 198 L HA 0.159 4.523 4.340 0.040 0.000 0.232 198 L C 0.361 177.259 176.870 0.047 0.000 1.099 198 L CA 0.135 55.017 54.840 0.070 0.000 0.883 198 L CB 0.238 42.323 42.059 0.043 0.000 1.136 198 L HN 0.030 nan 8.230 nan 0.000 0.492 199 E N 0.924 121.139 120.200 0.024 0.000 2.289 199 E HA -0.029 4.345 4.350 0.040 0.000 0.278 199 E C 0.495 177.114 176.600 0.032 0.000 1.032 199 E CA -0.121 56.288 56.400 0.014 0.000 0.854 199 E CB 1.547 31.237 29.700 -0.017 0.000 1.046 199 E HN 0.123 nan 8.360 nan 0.000 0.409 200 E N 4.425 124.644 120.200 0.033 0.000 2.085 200 E HA -0.272 4.101 4.350 0.040 0.000 0.194 200 E C 1.831 178.448 176.600 0.028 0.000 0.994 200 E CA 1.592 58.015 56.400 0.038 0.000 0.801 200 E CB 0.145 29.866 29.700 0.035 0.000 0.743 200 E HN 0.517 nan 8.360 nan 0.000 0.453 201 R N 0.044 120.553 120.500 0.015 0.000 2.096 201 R HA -0.131 4.233 4.340 0.040 0.000 0.235 201 R C 2.414 178.719 176.300 0.009 0.000 1.127 201 R CA 1.465 57.569 56.100 0.006 0.000 0.968 201 R CB -0.473 29.826 30.300 -0.003 0.000 0.861 201 R HN -0.016 nan 8.270 nan 0.000 0.440 202 R N 1.430 121.936 120.500 0.010 0.000 2.075 202 R HA 0.060 4.424 4.340 0.040 0.000 0.232 202 R C 2.120 178.461 176.300 0.069 0.000 1.126 202 R CA 1.483 57.596 56.100 0.021 0.000 0.963 202 R CB -0.429 29.858 30.300 -0.021 0.000 0.858 202 R HN 0.353 nan 8.270 nan 0.000 0.435 203 I N 0.435 121.054 120.570 0.081 0.000 2.252 203 I HA -0.267 3.927 4.170 0.040 0.000 0.245 203 I C 2.099 178.241 176.117 0.041 0.000 1.102 203 I CA 1.441 62.794 61.300 0.088 0.000 1.385 203 I CB -0.270 37.784 38.000 0.090 0.000 1.064 203 I HN 0.163 nan 8.210 nan 0.000 0.414 204 K N 0.543 120.960 120.400 0.028 0.000 2.063 204 K HA -0.258 4.086 4.320 0.040 0.000 0.208 204 K C 2.076 178.669 176.600 -0.012 0.000 1.048 204 K CA 1.661 57.952 56.287 0.006 0.000 0.928 204 K CB -0.218 32.285 32.500 0.004 0.000 0.713 204 K HN 0.351 nan 8.250 nan 0.000 0.442 205 E N 1.158 121.355 120.200 -0.005 0.000 2.058 205 E HA -0.210 4.163 4.350 0.040 0.000 0.194 205 E C 1.949 178.527 176.600 -0.037 0.000 0.997 205 E CA 1.242 57.629 56.400 -0.022 0.000 0.801 205 E CB -0.036 29.660 29.700 -0.007 0.000 0.746 205 E HN 0.260 nan 8.360 nan 0.000 0.450 206 I N 0.431 121.003 120.570 0.004 0.000 2.252 206 I HA -0.226 3.968 4.170 0.040 0.000 0.245 206 I C 2.429 178.534 176.117 -0.019 0.000 1.102 206 I CA 0.530 61.841 61.300 0.019 0.000 1.385 206 I CB -0.154 37.884 38.000 0.065 0.000 1.064 206 I HN 0.052 nan 8.210 nan 0.000 0.414 207 V N 1.147 121.043 119.914 -0.031 0.000 2.295 207 V HA -0.317 3.826 4.120 0.040 0.000 0.246 207 V C 2.551 178.593 176.094 -0.087 0.000 1.049 207 V CA 2.067 64.339 62.300 -0.046 0.000 1.024 207 V CB -0.671 31.131 31.823 -0.034 0.000 0.648 207 V HN 0.421 nan 8.190 nan 0.000 0.447 208 K N 0.185 120.525 120.400 -0.100 0.000 2.097 208 K HA -0.220 4.123 4.320 0.040 0.000 0.205 208 K C 2.268 178.754 176.600 -0.189 0.000 1.050 208 K CA 1.672 57.873 56.287 -0.143 0.000 0.938 208 K CB -0.109 32.324 32.500 -0.112 0.000 0.718 208 K HN 0.394 nan 8.250 nan 0.000 0.442 209 K N -0.836 119.435 120.400 -0.214 0.000 2.116 209 K HA -0.108 4.236 4.320 0.040 0.000 0.203 209 K C 1.283 177.619 176.600 -0.439 0.000 1.052 209 K CA 1.157 57.229 56.287 -0.358 0.000 0.952 209 K CB 0.161 32.370 32.500 -0.486 0.000 0.729 209 K HN 0.321 nan 8.250 nan 0.000 0.446 210 H N -1.703 117.323 119.070 -0.072 0.000 3.046 210 H HA 0.254 4.826 4.556 0.025 0.000 0.262 210 H C 0.193 175.482 175.328 -0.065 0.000 1.044 210 H CA 0.188 56.199 56.048 -0.061 0.000 1.209 210 H CB 1.345 31.066 29.762 -0.067 0.000 1.507 210 H HN 0.016 nan 8.280 nan 0.000 0.507 211 S N 1.846 117.547 115.700 0.002 0.000 2.977 211 S HA -0.009 4.485 4.470 0.040 0.000 0.250 211 S C 1.681 176.224 174.600 -0.095 0.000 1.005 211 S CA -0.386 57.803 58.200 -0.019 0.000 1.081 211 S CB 0.734 63.927 63.200 -0.011 0.000 1.018 211 S HN 0.361 nan 8.310 nan 0.000 0.539 212 Q N 0.540 120.196 119.800 -0.240 0.000 2.364 212 Q HA 0.019 4.382 4.340 0.040 0.000 0.207 212 Q C 0.087 175.786 176.000 -0.503 0.000 0.970 212 Q CA 1.368 56.911 55.803 -0.432 0.000 0.888 212 Q CB -0.540 27.793 28.738 -0.676 0.000 0.951 212 Q HN 0.562 nan 8.270 nan 0.000 0.469 213 F N 0.982 120.931 119.950 -0.001 0.000 2.647 213 F HA 0.342 4.885 4.527 0.027 0.000 0.300 213 F C 0.411 176.205 175.800 -0.010 0.000 1.106 213 F CA -1.451 56.544 58.000 -0.009 0.000 1.313 213 F CB 0.360 39.353 39.000 -0.013 0.000 1.007 213 F HN -0.116 nan 8.300 nan 0.000 0.536 214 I N 0.786 121.430 120.570 0.124 0.000 2.618 214 I HA 0.021 4.215 4.170 0.040 0.000 0.284 214 I C 1.591 177.744 176.117 0.060 0.000 1.146 214 I CA 0.201 61.566 61.300 0.108 0.000 1.425 214 I CB 0.233 38.301 38.000 0.114 0.000 1.383 214 I HN 0.255 nan 8.210 nan 0.000 0.562 215 G N 6.732 115.503 108.800 -0.049 0.000 3.414 215 G HA2 0.137 4.121 3.960 0.040 0.000 0.258 215 G HA3 0.137 4.121 3.960 0.040 0.000 0.258 215 G C -0.281 174.271 174.900 -0.580 0.000 1.348 215 G CA 0.130 45.065 45.100 -0.276 0.000 1.319 215 G HN 0.502 nan 8.290 nan 0.000 0.555 216 Y N -1.538 118.792 120.300 0.050 0.000 2.571 216 Y HA 0.398 4.971 4.550 0.038 0.000 0.341 216 Y C -2.403 173.536 175.900 0.065 0.000 1.076 216 Y CA -2.587 55.548 58.100 0.057 0.000 1.029 216 Y CB 1.794 40.287 38.460 0.054 0.000 1.308 216 Y HN -0.084 nan 8.280 nan 0.000 0.461 217 P HA 0.258 nan 4.420 nan 0.000 0.271 217 P C -0.817 176.595 177.300 0.186 0.000 1.220 217 P CA 0.355 63.562 63.100 0.177 0.000 0.768 217 P CB 0.438 32.236 31.700 0.164 0.000 0.848 218 I N 2.890 123.538 120.570 0.131 0.000 2.382 218 I HA 0.198 4.392 4.170 0.040 0.000 0.285 218 I C -0.006 176.183 176.117 0.120 0.000 1.007 218 I CA -0.274 61.092 61.300 0.110 0.000 1.142 218 I CB 1.447 39.487 38.000 0.067 0.000 1.289 218 I HN 0.164 nan 8.210 nan 0.000 0.453 219 T N 7.069 121.727 114.554 0.173 0.000 2.749 219 T HA 0.349 4.723 4.350 0.040 0.000 0.287 219 T C -0.358 174.505 174.700 0.271 0.000 0.970 219 T CA -0.361 61.868 62.100 0.214 0.000 0.980 219 T CB 1.287 70.328 68.868 0.290 0.000 0.924 219 T HN 0.228 nan 8.240 nan 0.000 0.456 220 L N 5.468 126.815 121.223 0.207 0.000 2.255 220 L HA 0.533 4.897 4.340 0.040 0.000 0.289 220 L C -0.954 176.101 176.870 0.308 0.000 1.046 220 L CA -0.530 54.437 54.840 0.212 0.000 0.816 220 L CB -0.599 41.528 42.059 0.113 0.000 1.197 220 L HN 0.380 nan 8.230 nan 0.000 0.427 221 F N 4.376 124.340 119.950 0.023 0.000 2.444 221 F HA 0.445 4.995 4.527 0.039 0.000 0.331 221 F C 0.709 176.521 175.800 0.019 0.000 1.167 221 F CA -0.247 57.767 58.000 0.022 0.000 1.262 221 F CB 0.921 39.934 39.000 0.022 0.000 1.196 221 F HN 0.420 nan 8.300 nan 0.000 0.583 222 V N -1.210 118.816 119.914 0.186 0.000 3.019 222 V HA 0.639 4.783 4.120 0.040 0.000 0.317 222 V C -0.368 175.790 176.094 0.106 0.000 1.094 222 V CA -1.020 61.346 62.300 0.110 0.000 1.000 222 V CB 1.743 33.598 31.823 0.053 0.000 1.060 222 V HN 0.738 nan 8.190 nan 0.000 0.443 223 E N 0.000 120.245 120.200 0.076 0.000 2.725 223 E HA 0.000 4.374 4.350 0.040 0.000 0.291 223 E CA 0.000 56.439 56.400 0.065 0.000 0.976 223 E CB 0.000 29.733 29.700 0.055 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440