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 2ccu_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYETLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 0.000 176.617 176.600 0.029 0.000 1.382 16 E CA 0.000 56.411 56.400 0.019 0.000 0.976 16 E CB 0.000 29.701 29.700 0.002 0.000 0.812 17 V N 2.924 122.843 119.914 0.009 0.000 2.315 17 V HA 0.363 4.483 4.120 0.000 0.000 0.265 17 V C -0.276 175.804 176.094 -0.023 0.000 1.019 17 V CA -0.316 61.993 62.300 0.015 0.000 0.824 17 V CB 0.162 31.988 31.823 0.005 0.000 1.072 17 V HN 0.646 nan 8.190 nan 0.000 0.448 18 E N 1.854 122.047 120.200 -0.011 0.000 2.392 18 E HA 0.371 4.721 4.350 0.000 0.000 0.264 18 E C -0.356 176.101 176.600 -0.238 0.000 1.024 18 E CA -0.266 56.038 56.400 -0.160 0.000 0.903 18 E CB 0.643 30.214 29.700 -0.214 0.000 0.963 18 E HN 0.470 nan 8.360 nan 0.000 0.432 19 T N 2.394 116.661 114.554 -0.478 0.000 2.888 19 T HA 0.546 4.896 4.350 0.000 0.000 0.284 19 T C -0.776 173.406 174.700 -0.864 0.000 1.017 19 T CA -0.590 61.214 62.100 -0.493 0.000 1.022 19 T CB 0.413 69.080 68.868 -0.334 0.000 1.013 19 T HN 0.299 nan 8.240 nan 0.000 0.465 20 F N 0.681 120.155 119.950 -0.792 0.000 2.576 20 F HA 0.663 5.190 4.527 0.000 0.000 0.313 20 F C 0.326 175.620 175.800 -0.843 0.000 1.078 20 F CA -1.296 56.191 58.000 -0.856 0.000 0.921 20 F CB 1.469 39.688 39.000 -1.301 0.000 1.232 20 F HN 0.684 nan 8.300 nan 0.000 0.459 21 A N 2.009 124.669 122.820 -0.267 0.000 2.388 21 A HA 0.556 4.876 4.320 0.000 0.000 0.257 21 A C -0.908 176.710 177.584 0.057 0.000 1.095 21 A CA -0.256 51.711 52.037 -0.116 0.000 0.791 21 A CB -0.095 18.897 19.000 -0.014 0.000 1.029 21 A HN 0.516 nan 8.150 nan 0.000 0.489 22 F N 1.129 121.212 119.950 0.221 0.000 2.495 22 F HA 0.167 4.694 4.527 0.000 0.000 0.365 22 F C 1.265 177.161 175.800 0.160 0.000 1.090 22 F CA 0.600 58.781 58.000 0.302 0.000 1.235 22 F CB 0.546 39.691 39.000 0.242 0.000 1.119 22 F HN 0.634 nan 8.300 nan 0.000 0.562 23 Q N 2.500 122.508 119.800 0.345 0.000 2.368 23 Q HA 0.032 4.372 4.340 0.000 0.000 0.331 23 Q C 1.433 177.515 176.000 0.137 0.000 1.086 23 Q CA 0.618 56.536 55.803 0.191 0.000 1.031 23 Q CB 0.473 29.301 28.738 0.149 0.000 1.125 23 Q HN 0.882 nan 8.270 nan 0.000 0.389 24 A N 3.830 126.702 122.820 0.088 0.000 1.853 24 A HA -0.428 3.893 4.320 0.000 0.000 0.255 24 A C 1.671 179.259 177.584 0.007 0.000 2.273 24 A CA 2.615 54.677 52.037 0.042 0.000 0.797 24 A CB -0.816 18.199 19.000 0.025 0.000 0.844 24 A HN 0.905 nan 8.150 nan 0.000 0.520 25 E N -0.911 119.288 120.200 -0.003 0.000 2.150 25 E HA -0.052 4.298 4.350 0.000 0.000 0.193 25 E C 1.728 178.265 176.600 -0.105 0.000 0.985 25 E CA 1.319 57.692 56.400 -0.046 0.000 0.814 25 E CB -0.267 29.415 29.700 -0.030 0.000 0.752 25 E HN 0.728 nan 8.360 nan 0.000 0.466 26 I N 0.472 120.979 120.570 -0.105 0.000 2.480 26 I HA -0.051 4.119 4.170 0.000 0.000 0.251 26 I C 2.159 178.056 176.117 -0.365 0.000 1.124 26 I CA 0.880 62.013 61.300 -0.279 0.000 1.444 26 I CB -0.617 37.278 38.000 -0.176 0.000 1.098 26 I HN 0.039 nan 8.210 nan 0.000 0.428 27 A N -0.163 122.558 122.820 -0.164 0.000 1.978 27 A HA -0.288 4.032 4.320 0.000 0.000 0.220 27 A C 2.336 179.825 177.584 -0.157 0.000 1.170 27 A CA 1.980 53.937 52.037 -0.133 0.000 0.636 27 A CB -0.703 18.321 19.000 0.040 0.000 0.810 27 A HN 0.505 nan 8.150 nan 0.000 0.448 28 Q N -1.154 118.564 119.800 -0.137 0.000 2.049 28 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 28 Q C 1.968 177.872 176.000 -0.160 0.000 0.971 28 Q CA 1.390 57.120 55.803 -0.121 0.000 0.833 28 Q CB -0.248 28.428 28.738 -0.103 0.000 0.896 28 Q HN 0.522 nan 8.270 nan 0.000 0.434 29 L N 0.565 121.665 121.223 -0.205 0.000 1.943 29 L HA -0.230 4.110 4.340 0.000 0.000 0.215 29 L C 2.139 178.880 176.870 -0.215 0.000 1.074 29 L CA 2.101 56.808 54.840 -0.221 0.000 0.759 29 L CB -0.925 40.965 42.059 -0.281 0.000 0.888 29 L HN 0.416 nan 8.230 nan 0.000 0.433 30 M N -0.823 118.600 119.600 -0.295 0.000 2.190 30 M HA -0.359 4.121 4.480 0.000 0.000 0.252 30 M C 2.119 178.314 176.300 -0.175 0.000 1.076 30 M CA 2.552 57.687 55.300 -0.275 0.000 1.079 30 M CB -0.745 31.593 32.600 -0.436 0.000 1.303 30 M HN 0.369 nan 8.290 nan 0.000 0.412 31 S N 0.498 116.108 115.700 -0.150 0.000 2.419 31 S HA -0.085 4.385 4.470 0.000 0.000 0.233 31 S C 1.732 176.285 174.600 -0.078 0.000 1.016 31 S CA 1.036 59.180 58.200 -0.093 0.000 0.974 31 S CB -0.439 62.717 63.200 -0.074 0.000 0.786 31 S HN 0.507 nan 8.310 nan 0.000 0.492 32 L N 1.088 122.247 121.223 -0.106 0.000 2.056 32 L HA -0.039 4.301 4.340 0.000 0.000 0.207 32 L C 2.021 178.840 176.870 -0.086 0.000 1.078 32 L CA 1.335 56.109 54.840 -0.109 0.000 0.749 32 L CB -0.288 41.669 42.059 -0.170 0.000 0.901 32 L HN 0.253 nan 8.230 nan 0.000 0.433 33 I N 0.402 120.925 120.570 -0.078 0.000 2.099 33 I HA -0.363 3.807 4.170 0.000 0.000 0.239 33 I C 2.510 178.629 176.117 0.003 0.000 1.066 33 I CA 1.520 62.800 61.300 -0.033 0.000 1.324 33 I CB -0.301 37.700 38.000 0.002 0.000 1.037 33 I HN 0.243 nan 8.210 nan 0.000 0.401 34 I N 0.759 121.332 120.570 0.003 0.000 2.194 34 I HA -0.307 3.863 4.170 0.000 0.000 0.246 34 I C 1.944 178.080 176.117 0.031 0.000 1.093 34 I CA 1.798 63.115 61.300 0.029 0.000 1.355 34 I CB -1.208 36.802 38.000 0.016 0.000 1.046 34 I HN 0.410 nan 8.210 nan 0.000 0.413 35 N N 0.147 118.857 118.700 0.015 0.000 2.368 35 N HA -0.016 4.724 4.740 0.000 0.000 0.178 35 N C 0.701 176.247 175.510 0.060 0.000 1.021 35 N CA 0.393 53.462 53.050 0.031 0.000 0.875 35 N CB -0.435 38.058 38.487 0.010 0.000 1.020 35 N HN 0.184 nan 8.380 nan 0.000 0.433 36 T N 2.212 116.792 114.554 0.043 0.000 2.849 36 T HA -0.103 4.247 4.350 0.000 0.000 0.289 36 T C -0.081 174.709 174.700 0.150 0.000 1.010 36 T CA 0.062 62.210 62.100 0.081 0.000 1.161 36 T CB -0.328 68.555 68.868 0.025 0.000 0.989 36 T HN 0.039 nan 8.240 nan 0.000 0.523 37 F N 5.926 125.922 119.950 0.077 0.000 2.533 37 F HA 0.381 4.908 4.527 0.000 0.000 0.378 37 F C -0.409 175.500 175.800 0.181 0.000 1.070 37 F CA -0.441 57.618 58.000 0.100 0.000 1.172 37 F CB -0.037 39.001 39.000 0.063 0.000 1.085 37 F HN 0.572 nan 8.300 nan 0.000 0.552 38 Y N 4.781 124.680 120.300 -0.668 0.000 2.348 38 Y HA 0.227 4.777 4.550 -0.000 0.000 0.321 38 Y C -0.139 175.452 175.900 -0.515 0.000 1.163 38 Y CA -0.616 57.221 58.100 -0.437 0.000 1.070 38 Y CB 1.507 39.875 38.460 -0.152 0.000 1.250 38 Y HN 0.479 nan 8.280 nan 0.000 0.425 39 S N 2.957 118.112 115.700 -0.908 0.000 2.439 39 S HA -0.049 4.421 4.470 0.000 0.000 0.224 39 S C 0.882 175.217 174.600 -0.443 0.000 1.029 39 S CA 0.420 58.259 58.200 -0.602 0.000 0.946 39 S CB -0.160 62.814 63.200 -0.377 0.000 0.797 39 S HN 0.724 nan 8.310 nan 0.000 0.504 40 N N 1.548 119.833 118.700 -0.692 0.000 3.243 40 N HA 0.055 4.795 4.740 0.000 0.000 0.310 40 N C 0.506 175.980 175.510 -0.060 0.000 1.313 40 N CA -0.019 52.830 53.050 -0.336 0.000 1.204 40 N CB 0.031 38.335 38.487 -0.305 0.000 1.483 40 N HN 0.279 nan 8.380 nan 0.000 0.553 41 K N 0.379 120.797 120.400 0.031 0.000 2.442 41 K HA -0.160 4.160 4.320 0.000 0.000 0.198 41 K C 1.619 178.350 176.600 0.218 0.000 1.044 41 K CA 0.879 57.264 56.287 0.163 0.000 0.948 41 K CB 0.132 32.694 32.500 0.103 0.000 0.762 41 K HN 0.604 nan 8.250 nan 0.000 0.472 42 E N 1.461 121.784 120.200 0.204 0.000 2.338 42 E HA -0.172 4.178 4.350 0.000 0.000 0.197 42 E C 1.637 178.167 176.600 -0.117 0.000 1.007 42 E CA 0.809 57.299 56.400 0.149 0.000 0.849 42 E CB -0.468 29.376 29.700 0.241 0.000 0.774 42 E HN 0.445 nan 8.360 nan 0.000 0.506 43 I N -0.266 120.259 120.570 -0.074 0.000 2.614 43 I HA -0.078 4.092 4.170 0.000 0.000 0.258 43 I C 2.310 178.265 176.117 -0.271 0.000 1.189 43 I CA 0.582 61.733 61.300 -0.250 0.000 1.462 43 I CB -0.944 36.974 38.000 -0.136 0.000 1.092 43 I HN 0.120 nan 8.210 nan 0.000 0.442 44 F N 1.246 121.091 119.950 -0.175 0.000 2.154 44 F HA -0.197 4.331 4.527 0.001 0.000 0.301 44 F C 1.927 177.616 175.800 -0.187 0.000 1.087 44 F CA 1.453 59.338 58.000 -0.191 0.000 1.274 44 F CB -1.035 37.821 39.000 -0.240 0.000 1.009 44 F HN 0.151 nan 8.300 nan 0.000 0.485 45 L N 0.845 121.078 121.223 -1.651 0.000 2.156 45 L HA 0.034 4.374 4.340 0.000 0.000 0.208 45 L C 2.696 179.281 176.870 -0.476 0.000 1.095 45 L CA 1.308 55.505 54.840 -1.072 0.000 0.770 45 L CB -0.915 40.510 42.059 -1.057 0.000 0.914 45 L HN 0.190 nan 8.230 nan 0.000 0.439 46 R N -0.343 119.909 120.500 -0.413 0.000 2.139 46 R HA -0.168 4.172 4.340 0.000 0.000 0.243 46 R C 1.776 177.966 176.300 -0.184 0.000 1.145 46 R CA 1.518 57.470 56.100 -0.246 0.000 0.976 46 R CB -0.018 30.104 30.300 -0.296 0.000 0.866 46 R HN 0.448 nan 8.270 nan 0.000 0.449 47 E N 0.037 120.120 120.200 -0.195 0.000 2.170 47 E HA -0.046 4.304 4.350 0.000 0.000 0.191 47 E C 2.040 178.591 176.600 -0.082 0.000 0.981 47 E CA 0.573 56.905 56.400 -0.113 0.000 0.830 47 E CB 0.082 29.732 29.700 -0.083 0.000 0.775 47 E HN 0.368 nan 8.360 nan 0.000 0.470 48 L N 0.087 121.252 121.223 -0.097 0.000 2.249 48 L HA 0.086 4.426 4.340 0.000 0.000 0.207 48 L C 2.404 179.232 176.870 -0.070 0.000 1.090 48 L CA 0.210 55.016 54.840 -0.057 0.000 0.802 48 L CB -0.182 41.857 42.059 -0.035 0.000 0.947 48 L HN 0.018 nan 8.230 nan 0.000 0.453 49 I N -0.414 120.099 120.570 -0.095 0.000 2.118 49 I HA -0.357 3.813 4.170 0.000 0.000 0.241 49 I C 2.721 178.812 176.117 -0.042 0.000 1.070 49 I CA 1.467 62.723 61.300 -0.074 0.000 1.327 49 I CB -0.238 37.710 38.000 -0.087 0.000 1.034 49 I HN 0.167 nan 8.210 nan 0.000 0.405 50 S N 0.368 116.041 115.700 -0.044 0.000 2.399 50 S HA -0.168 4.302 4.470 0.000 0.000 0.231 50 S C 1.695 176.281 174.600 -0.023 0.000 1.022 50 S CA 1.380 59.566 58.200 -0.022 0.000 0.983 50 S CB -0.310 62.870 63.200 -0.033 0.000 0.803 50 S HN 0.393 nan 8.310 nan 0.000 0.480 51 N N 1.279 119.956 118.700 -0.039 0.000 2.058 51 N HA -0.028 4.712 4.740 0.000 0.000 0.191 51 N C 1.932 177.406 175.510 -0.059 0.000 1.037 51 N CA 1.599 54.620 53.050 -0.048 0.000 0.848 51 N CB -0.631 37.827 38.487 -0.049 0.000 1.021 51 N HN 0.257 nan 8.380 nan 0.000 0.422 52 S N -0.041 115.618 115.700 -0.069 0.000 2.348 52 S HA -0.165 4.305 4.470 0.000 0.000 0.221 52 S C 2.055 176.593 174.600 -0.104 0.000 1.033 52 S CA 1.311 59.452 58.200 -0.099 0.000 1.010 52 S CB -0.783 62.350 63.200 -0.112 0.000 0.891 52 S HN 0.393 nan 8.310 nan 0.000 0.442 53 S N 1.666 117.342 115.700 -0.040 0.000 2.390 53 S HA -0.315 4.155 4.470 0.000 0.000 0.234 53 S C 1.713 176.362 174.600 0.081 0.000 1.063 53 S CA 2.217 60.463 58.200 0.076 0.000 1.108 53 S CB -0.854 62.426 63.200 0.134 0.000 0.975 53 S HN 0.579 nan 8.310 nan 0.000 0.442 54 D N 0.102 120.517 120.400 0.024 0.000 2.149 54 D HA -0.030 4.610 4.640 0.000 0.000 0.198 54 D C 1.897 178.185 176.300 -0.021 0.000 0.990 54 D CA 1.461 55.465 54.000 0.007 0.000 0.839 54 D CB -0.417 40.372 40.800 -0.018 0.000 0.948 54 D HN 0.476 nan 8.370 nan 0.000 0.460 55 A N -0.479 122.304 122.820 -0.062 0.000 1.970 55 A HA 0.055 4.375 4.320 0.000 0.000 0.216 55 A C 2.227 179.749 177.584 -0.103 0.000 1.170 55 A CA 0.691 52.678 52.037 -0.082 0.000 0.645 55 A CB -0.528 18.412 19.000 -0.101 0.000 0.816 55 A HN 0.329 nan 8.150 nan 0.000 0.447 56 L N -0.576 120.539 121.223 -0.180 0.000 2.156 56 L HA -0.103 4.237 4.340 0.000 0.000 0.208 56 L C 1.891 178.737 176.870 -0.040 0.000 1.095 56 L CA 1.114 55.798 54.840 -0.260 0.000 0.770 56 L CB -0.629 40.951 42.059 -0.798 0.000 0.914 56 L HN 0.144 nan 8.230 nan 0.000 0.439 57 D N 0.623 121.075 120.400 0.087 0.000 2.158 57 D HA -0.188 4.452 4.640 0.000 0.000 0.197 57 D C 2.246 178.618 176.300 0.120 0.000 0.995 57 D CA 1.312 55.418 54.000 0.176 0.000 0.846 57 D CB 0.052 40.931 40.800 0.131 0.000 0.941 57 D HN 0.238 nan 8.370 nan 0.000 0.456 58 K N -0.435 120.000 120.400 0.058 0.000 2.062 58 K HA -0.031 4.289 4.320 0.000 0.000 0.205 58 K C 2.001 178.642 176.600 0.068 0.000 1.051 58 K CA 0.299 56.620 56.287 0.058 0.000 0.941 58 K CB -0.065 32.438 32.500 0.006 0.000 0.719 58 K HN 0.029 nan 8.250 nan 0.000 0.440 59 I N 1.297 121.872 120.570 0.009 0.000 2.394 59 I HA -0.188 3.982 4.170 0.000 0.000 0.251 59 I C 2.119 178.255 176.117 0.031 0.000 1.136 59 I CA 1.238 62.533 61.300 -0.008 0.000 1.425 59 I CB -0.070 37.894 38.000 -0.060 0.000 1.079 59 I HN 0.059 nan 8.210 nan 0.000 0.425 60 R N -0.929 119.614 120.500 0.072 0.000 2.073 60 R HA -0.242 4.098 4.340 0.000 0.000 0.234 60 R C 2.424 178.780 176.300 0.093 0.000 1.134 60 R CA 1.980 58.136 56.100 0.092 0.000 0.952 60 R CB -0.686 29.702 30.300 0.148 0.000 0.850 60 R HN 0.427 nan 8.270 nan 0.000 0.433 61 Y N 1.874 122.188 120.300 0.023 0.000 2.165 61 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 61 Y C 2.078 177.982 175.900 0.007 0.000 1.155 61 Y CA 1.720 59.829 58.100 0.014 0.000 1.164 61 Y CB -0.042 38.426 38.460 0.013 0.000 0.978 61 Y HN 0.095 nan 8.280 nan 0.000 0.513 62 E N -0.844 119.393 120.200 0.062 0.000 2.265 62 E HA -0.170 4.180 4.350 0.000 0.000 0.196 62 E C 2.027 178.584 176.600 -0.073 0.000 0.996 62 E CA 1.657 58.053 56.400 -0.007 0.000 0.832 62 E CB -0.275 29.446 29.700 0.035 0.000 0.756 62 E HN 0.662 nan 8.360 nan 0.000 0.491 63 T N -2.115 112.400 114.554 -0.065 0.000 3.081 63 T HA 0.130 4.480 4.350 0.000 0.000 0.250 63 T C 1.932 176.578 174.700 -0.091 0.000 1.100 63 T CA -0.113 61.950 62.100 -0.061 0.000 1.038 63 T CB -0.110 68.740 68.868 -0.029 0.000 0.962 63 T HN 0.027 nan 8.240 nan 0.000 0.516 64 L N 1.769 122.898 121.223 -0.157 0.000 2.217 64 L HA 0.043 4.383 4.340 0.000 0.000 0.211 64 L C 2.959 179.734 176.870 -0.159 0.000 1.107 64 L CA 1.576 56.317 54.840 -0.165 0.000 0.783 64 L CB -0.702 41.219 42.059 -0.230 0.000 0.919 64 L HN 0.541 nan 8.230 nan 0.000 0.442 65 T N -5.522 108.923 114.554 -0.181 0.000 3.038 65 T HA 0.032 4.382 4.350 0.000 0.000 0.244 65 T C 0.520 175.174 174.700 -0.077 0.000 1.016 65 T CA -0.124 61.898 62.100 -0.129 0.000 1.098 65 T CB 0.235 69.014 68.868 -0.149 0.000 0.954 65 T HN -0.018 nan 8.240 nan 0.000 0.469 66 D N 2.667 123.026 120.400 -0.069 0.000 2.454 66 D HA 0.377 5.017 4.640 0.000 0.000 0.247 66 D C -2.291 173.988 176.300 -0.035 0.000 1.129 66 D CA -2.550 51.426 54.000 -0.040 0.000 0.877 66 D CB 2.174 42.959 40.800 -0.025 0.000 1.082 66 D HN 0.009 nan 8.370 nan 0.000 0.537 67 P HA 0.055 nan 4.420 nan 0.000 0.249 67 P C 0.431 177.721 177.300 -0.017 0.000 1.229 67 P CA 0.195 63.279 63.100 -0.025 0.000 0.788 67 P CB 0.080 31.766 31.700 -0.024 0.000 1.072 68 S N -1.483 114.209 115.700 -0.013 0.000 2.583 68 S HA 0.234 4.704 4.470 0.000 0.000 0.239 68 S C 1.330 175.927 174.600 -0.004 0.000 0.966 68 S CA -0.462 57.734 58.200 -0.007 0.000 0.973 68 S CB -0.340 62.857 63.200 -0.004 0.000 0.794 68 S HN 0.012 nan 8.310 nan 0.000 0.463 69 K N 1.160 121.555 120.400 -0.008 0.000 2.186 69 K HA 0.234 4.554 4.320 0.000 0.000 0.202 69 K C 1.149 177.740 176.600 -0.015 0.000 1.052 69 K CA 0.476 56.758 56.287 -0.009 0.000 0.965 69 K CB -0.269 32.222 32.500 -0.015 0.000 0.746 69 K HN 0.418 nan 8.250 nan 0.000 0.457 70 L N 1.712 122.925 121.223 -0.015 0.000 2.645 70 L HA -0.044 4.296 4.340 0.000 0.000 0.235 70 L C 1.026 177.889 176.870 -0.011 0.000 1.150 70 L CA 0.017 54.847 54.840 -0.016 0.000 0.911 70 L CB -0.174 41.877 42.059 -0.014 0.000 1.077 70 L HN 0.019 nan 8.230 nan 0.000 0.438 71 D N -0.118 120.277 120.400 -0.007 0.000 2.178 71 D HA -0.110 4.530 4.640 0.000 0.000 0.201 71 D C 1.433 177.732 176.300 -0.002 0.000 0.980 71 D CA 1.017 55.015 54.000 -0.003 0.000 0.842 71 D CB 0.130 40.931 40.800 0.000 0.000 0.948 71 D HN 0.266 nan 8.370 nan 0.000 0.472 72 S N -0.047 115.651 115.700 -0.002 0.000 4.120 72 S HA 0.491 4.961 4.470 0.000 0.000 0.196 72 S C 0.612 175.211 174.600 -0.003 0.000 1.447 72 S CA -0.114 58.086 58.200 0.000 0.000 0.939 72 S CB -0.044 63.158 63.200 0.004 0.000 1.496 72 S HN 0.316 nan 8.310 nan 0.000 0.460 73 G N 2.420 111.217 108.800 -0.004 0.000 3.421 73 G HA2 -0.179 3.781 3.960 0.000 0.000 0.656 73 G HA3 -0.179 3.781 3.960 0.000 0.000 0.656 73 G C -0.072 174.819 174.900 -0.015 0.000 1.007 73 G CA -0.312 44.785 45.100 -0.006 0.000 0.811 73 G HN 0.808 nan 8.290 nan 0.000 0.433 74 K N 0.109 120.495 120.400 -0.022 0.000 2.387 74 K HA 0.370 4.690 4.320 0.000 0.000 0.198 74 K C 0.497 177.077 176.600 -0.032 0.000 1.022 74 K CA 0.534 56.807 56.287 -0.023 0.000 1.128 74 K CB 0.350 32.840 32.500 -0.017 0.000 0.853 74 K HN 0.646 nan 8.250 nan 0.000 0.523 75 E N 1.207 121.370 120.200 -0.061 0.000 2.221 75 E HA 0.493 4.843 4.350 0.000 0.000 0.268 75 E C -0.941 175.603 176.600 -0.094 0.000 0.933 75 E CA -0.974 55.367 56.400 -0.098 0.000 0.809 75 E CB 1.671 31.264 29.700 -0.179 0.000 1.190 75 E HN 0.087 nan 8.360 nan 0.000 0.406 76 L N 2.810 124.010 121.223 -0.038 0.000 2.406 76 L HA 0.610 4.950 4.340 0.000 0.000 0.270 76 L C -0.706 176.248 176.870 0.141 0.000 0.982 76 L CA -0.704 54.154 54.840 0.030 0.000 0.843 76 L CB 0.508 42.577 42.059 0.017 0.000 1.225 76 L HN 0.866 nan 8.230 nan 0.000 0.412 77 H N 1.586 120.608 119.070 -0.079 0.000 2.967 77 H HA 0.721 5.277 4.556 -0.001 0.000 0.318 77 H C -1.712 173.582 175.328 -0.055 0.000 1.375 77 H CA -1.111 54.930 56.048 -0.011 0.000 1.132 77 H CB 1.876 31.665 29.762 0.045 0.000 1.848 77 H HN 0.312 nan 8.280 nan 0.000 0.524 78 I N 1.362 121.864 120.570 -0.113 0.000 2.465 78 I HA 0.265 4.435 4.170 0.000 0.000 0.291 78 I C -0.736 175.232 176.117 -0.248 0.000 1.014 78 I CA -0.245 60.930 61.300 -0.208 0.000 1.093 78 I CB 1.887 39.830 38.000 -0.095 0.000 1.267 78 I HN 0.562 nan 8.210 nan 0.000 0.431 79 N N 6.114 124.611 118.700 -0.338 0.000 2.361 79 N HA 0.695 5.435 4.740 0.000 0.000 0.302 79 N C -1.443 173.849 175.510 -0.364 0.000 1.074 79 N CA -0.750 52.092 53.050 -0.347 0.000 0.850 79 N CB 1.779 39.950 38.487 -0.526 0.000 1.228 79 N HN 0.333 nan 8.380 nan 0.000 0.491 80 L N 3.216 124.247 121.223 -0.319 0.000 2.305 80 L HA 0.551 4.891 4.340 0.000 0.000 0.284 80 L C -0.716 175.941 176.870 -0.354 0.000 1.013 80 L CA -0.554 54.135 54.840 -0.252 0.000 0.819 80 L CB 1.142 43.141 42.059 -0.100 0.000 1.227 80 L HN 0.438 nan 8.230 nan 0.000 0.417 81 I N 4.796 125.146 120.570 -0.368 0.000 2.502 81 I HA 0.318 4.488 4.170 0.000 0.000 0.276 81 I C -2.314 173.748 176.117 -0.092 0.000 1.057 81 I CA -1.766 59.355 61.300 -0.300 0.000 1.163 81 I CB 1.302 39.049 38.000 -0.421 0.000 1.288 81 I HN 0.325 nan 8.210 nan 0.000 0.479 82 P HA 0.154 nan 4.420 nan 0.000 0.280 82 P C -0.891 176.424 177.300 0.026 0.000 1.244 82 P CA -0.358 62.752 63.100 0.018 0.000 0.784 82 P CB 1.314 33.041 31.700 0.045 0.000 0.913 83 N N 2.181 120.888 118.700 0.013 0.000 2.623 83 N HA 0.218 4.958 4.740 0.000 0.000 0.256 83 N C 0.985 176.507 175.510 0.021 0.000 1.045 83 N CA -0.247 52.815 53.050 0.019 0.000 0.863 83 N CB 0.787 39.280 38.487 0.009 0.000 1.182 83 N HN 0.242 nan 8.380 nan 0.000 0.523 84 K N 1.843 122.259 120.400 0.027 0.000 2.280 84 K HA -0.109 4.211 4.320 0.000 0.000 0.202 84 K C 1.621 178.236 176.600 0.025 0.000 1.047 84 K CA 1.425 57.727 56.287 0.025 0.000 0.942 84 K CB -0.267 32.247 32.500 0.024 0.000 0.739 84 K HN 0.536 nan 8.250 nan 0.000 0.457 85 Q N 1.027 120.843 119.800 0.026 0.000 2.020 85 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 85 Q C 1.111 177.130 176.000 0.032 0.000 0.974 85 Q CA 1.826 57.645 55.803 0.027 0.000 0.829 85 Q CB 0.317 29.072 28.738 0.027 0.000 0.894 85 Q HN 0.768 nan 8.270 nan 0.000 0.433 86 D N -0.890 119.529 120.400 0.032 0.000 2.328 86 D HA 0.095 4.735 4.640 0.000 0.000 0.221 86 D C -0.216 176.114 176.300 0.050 0.000 1.072 86 D CA -0.060 53.968 54.000 0.047 0.000 0.850 86 D CB 0.206 41.035 40.800 0.049 0.000 0.922 86 D HN 0.071 nan 8.370 nan 0.000 0.516 87 R N 0.337 120.857 120.500 0.033 0.000 3.627 87 R HA -0.143 4.197 4.340 0.000 0.000 0.281 87 R C -0.387 175.914 176.300 0.001 0.000 1.140 87 R CA 1.114 57.232 56.100 0.029 0.000 0.761 87 R CB -2.346 27.981 30.300 0.045 0.000 1.181 87 R HN 0.442 nan 8.270 nan 0.000 0.472 88 T N -1.958 112.573 114.554 -0.037 0.000 2.929 88 T HA 0.651 5.001 4.350 0.000 0.000 0.284 88 T C -0.046 174.612 174.700 -0.070 0.000 1.014 88 T CA -1.057 60.974 62.100 -0.114 0.000 1.051 88 T CB 2.368 71.111 68.868 -0.209 0.000 1.028 88 T HN 0.171 nan 8.240 nan 0.000 0.485 89 L N 1.056 122.231 121.223 -0.079 0.000 2.386 89 L HA 0.761 5.101 4.340 0.000 0.000 0.271 89 L C -0.788 176.033 176.870 -0.082 0.000 0.993 89 L CA -0.117 54.697 54.840 -0.043 0.000 0.819 89 L CB 2.432 44.510 42.059 0.033 0.000 1.294 89 L HN 0.922 nan 8.230 nan 0.000 0.414 90 T N 5.731 120.224 114.554 -0.102 0.000 2.881 90 T HA 0.643 4.993 4.350 0.000 0.000 0.290 90 T C -0.899 173.713 174.700 -0.147 0.000 1.000 90 T CA -0.028 61.997 62.100 -0.125 0.000 0.978 90 T CB 1.055 69.835 68.868 -0.146 0.000 0.997 90 T HN 0.364 nan 8.240 nan 0.000 0.443 91 I N 3.704 124.201 120.570 -0.121 0.000 2.405 91 I HA 0.405 4.575 4.170 0.000 0.000 0.280 91 I C -0.370 175.663 176.117 -0.140 0.000 1.027 91 I CA -0.506 60.713 61.300 -0.135 0.000 1.161 91 I CB 1.365 39.313 38.000 -0.087 0.000 1.300 91 I HN 0.303 nan 8.210 nan 0.000 0.463 92 V N 5.295 125.094 119.914 -0.192 0.000 2.547 92 V HA 0.699 4.819 4.120 0.000 0.000 0.299 92 V C -0.534 175.436 176.094 -0.207 0.000 1.040 92 V CA -0.502 61.690 62.300 -0.181 0.000 0.913 92 V CB 1.938 33.634 31.823 -0.211 0.000 0.992 92 V HN 0.852 nan 8.190 nan 0.000 0.449 93 D N 0.771 121.076 120.400 -0.159 0.000 2.570 93 D HA 0.464 5.104 4.640 0.000 0.000 0.244 93 D C 0.054 176.301 176.300 -0.088 0.000 1.178 93 D CA -0.308 53.597 54.000 -0.158 0.000 0.881 93 D CB 1.904 42.611 40.800 -0.156 0.000 1.453 93 D HN 0.487 nan 8.370 nan 0.000 0.447 94 T N -2.014 112.514 114.554 -0.043 0.000 3.243 94 T HA 0.504 4.854 4.350 0.000 0.000 0.264 94 T C 1.011 175.672 174.700 -0.065 0.000 1.000 94 T CA -0.400 61.697 62.100 -0.005 0.000 0.901 94 T CB -0.310 68.615 68.868 0.094 0.000 1.083 94 T HN 0.583 nan 8.240 nan 0.000 0.559 95 G N 0.869 109.603 108.800 -0.110 0.000 2.583 95 G HA2 0.389 4.349 3.960 0.000 0.000 0.275 95 G HA3 0.389 4.349 3.960 0.000 0.000 0.275 95 G C 0.917 175.743 174.900 -0.124 0.000 1.342 95 G CA -0.672 44.348 45.100 -0.133 0.000 1.030 95 G HN 0.376 nan 8.290 nan 0.000 0.520 96 I N -0.115 120.370 120.570 -0.142 0.000 2.335 96 I HA 0.054 4.225 4.170 0.000 0.000 0.251 96 I C 1.456 177.404 176.117 -0.283 0.000 1.129 96 I CA 1.760 62.920 61.300 -0.234 0.000 1.402 96 I CB -0.414 37.454 38.000 -0.221 0.000 1.069 96 I HN 0.968 nan 8.210 nan 0.000 0.424 97 G N 0.466 109.191 108.800 -0.125 0.000 2.746 97 G HA2 -0.225 3.735 3.960 0.000 0.000 0.685 97 G HA3 -0.225 3.735 3.960 0.000 0.000 0.685 97 G C -0.603 174.362 174.900 0.108 0.000 1.350 97 G CA -0.477 44.614 45.100 -0.015 0.000 0.837 97 G HN 0.162 nan 8.290 nan 0.000 0.564 98 M N 1.199 120.867 119.600 0.113 0.000 2.436 98 M HA 0.515 4.995 4.480 0.000 0.000 0.331 98 M C 1.016 177.376 176.300 0.100 0.000 1.135 98 M CA -0.478 54.877 55.300 0.093 0.000 0.987 98 M CB 2.192 34.766 32.600 -0.042 0.000 1.687 98 M HN 0.971 nan 8.290 nan 0.000 0.445 99 T N -1.347 113.202 114.554 -0.008 0.000 2.882 99 T HA 0.257 4.607 4.350 0.000 0.000 0.287 99 T C 0.933 175.552 174.700 -0.135 0.000 1.014 99 T CA -0.753 61.300 62.100 -0.079 0.000 1.049 99 T CB 1.343 70.103 68.868 -0.181 0.000 1.001 99 T HN 0.802 nan 8.240 nan 0.000 0.525 100 K N 1.434 121.658 120.400 -0.294 0.000 2.071 100 K HA -0.278 4.042 4.320 0.000 0.000 0.217 100 K C 2.439 178.868 176.600 -0.285 0.000 1.054 100 K CA 2.164 58.122 56.287 -0.548 0.000 0.937 100 K CB -1.156 30.875 32.500 -0.781 0.000 0.719 100 K HN 0.773 nan 8.250 nan 0.000 0.454 101 A N 1.291 123.997 122.820 -0.190 0.000 1.896 101 A HA -0.310 4.010 4.320 0.000 0.000 0.220 101 A C 1.860 179.374 177.584 -0.116 0.000 1.206 101 A CA 2.441 54.405 52.037 -0.122 0.000 0.647 101 A CB -1.115 17.837 19.000 -0.080 0.000 0.828 101 A HN 0.594 nan 8.150 nan 0.000 0.455 102 D N -0.098 120.234 120.400 -0.113 0.000 2.092 102 D HA -0.156 4.484 4.640 0.000 0.000 0.193 102 D C 1.988 178.202 176.300 -0.143 0.000 0.994 102 D CA 1.274 55.211 54.000 -0.104 0.000 0.828 102 D CB -0.630 40.120 40.800 -0.083 0.000 0.963 102 D HN 0.448 nan 8.370 nan 0.000 0.450 103 L N 0.639 121.763 121.223 -0.165 0.000 2.021 103 L HA -0.225 4.115 4.340 0.000 0.000 0.215 103 L C 2.591 179.363 176.870 -0.163 0.000 1.074 103 L CA 1.059 55.787 54.840 -0.187 0.000 0.760 103 L CB -0.386 41.613 42.059 -0.100 0.000 0.889 103 L HN 0.072 nan 8.230 nan 0.000 0.433 104 I N -0.383 120.094 120.570 -0.155 0.000 2.335 104 I HA -0.269 3.901 4.170 0.000 0.000 0.251 104 I C 0.741 176.835 176.117 -0.040 0.000 1.129 104 I CA 1.059 62.272 61.300 -0.145 0.000 1.402 104 I CB -0.430 37.427 38.000 -0.238 0.000 1.069 104 I HN 0.293 nan 8.210 nan 0.000 0.424 105 N N 2.429 121.098 118.700 -0.052 0.000 2.878 105 N HA 0.018 4.758 4.740 0.000 0.000 0.282 105 N C -0.303 175.202 175.510 -0.008 0.000 1.284 105 N CA 0.116 53.162 53.050 -0.007 0.000 1.053 105 N CB -0.511 37.966 38.487 -0.018 0.000 1.382 105 N HN 0.198 nan 8.380 nan 0.000 0.529 106 N N 0.212 118.917 118.700 0.009 0.000 2.741 106 N HA -0.214 4.526 4.740 0.000 0.000 0.250 106 N C -0.855 174.545 175.510 -0.183 0.000 1.115 106 N CA 0.485 53.562 53.050 0.045 0.000 0.724 106 N CB -1.071 37.534 38.487 0.197 0.000 1.090 106 N HN 0.234 nan 8.380 nan 0.000 0.558 107 L N -2.189 118.851 121.223 -0.306 0.000 3.472 107 L HA -0.154 4.186 4.340 0.000 0.000 0.485 107 L C 1.300 178.008 176.870 -0.271 0.000 1.312 107 L CA 1.161 55.738 54.840 -0.439 0.000 0.869 107 L CB -2.460 39.089 42.059 -0.850 0.000 1.687 107 L HN 0.605 nan 8.230 nan 0.000 0.853 108 G N -1.788 106.917 108.800 -0.158 0.000 2.180 108 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 108 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 108 G C 0.545 175.408 174.900 -0.061 0.000 0.989 108 G CA 1.339 46.383 45.100 -0.093 0.000 0.692 108 G HN 1.166 nan 8.290 nan 0.000 0.526 109 T N -2.015 112.511 114.554 -0.046 0.000 2.824 109 T HA 0.647 4.997 4.350 0.000 0.000 0.277 109 T C 1.725 176.449 174.700 0.040 0.000 0.975 109 T CA -0.175 61.932 62.100 0.012 0.000 0.966 109 T CB 1.192 70.098 68.868 0.064 0.000 1.054 109 T HN 0.575 nan 8.240 nan 0.000 0.533 110 I N 0.145 120.749 120.570 0.056 0.000 3.226 110 I HA 0.288 4.458 4.170 0.000 0.000 0.277 110 I C 2.584 178.745 176.117 0.074 0.000 1.243 110 I CA 0.277 61.612 61.300 0.058 0.000 1.459 110 I CB -1.314 36.718 38.000 0.053 0.000 1.093 110 I HN 0.886 nan 8.210 nan 0.000 0.453 111 A N 2.218 125.098 122.820 0.099 0.000 1.284 111 A HA -0.488 3.832 4.320 0.000 0.000 0.395 111 A C 2.223 179.834 177.584 0.045 0.000 5.596 111 A CA 3.246 55.336 52.037 0.089 0.000 1.087 111 A CB -1.714 17.355 19.000 0.114 0.000 1.404 111 A HN 0.563 nan 8.150 nan 0.000 0.704 112 K N -0.044 120.383 120.400 0.044 0.000 1.969 112 K HA -0.179 4.141 4.320 0.000 0.000 0.216 112 K C 2.102 178.720 176.600 0.030 0.000 1.048 112 K CA 2.669 58.974 56.287 0.029 0.000 0.948 112 K CB -0.917 31.605 32.500 0.036 0.000 0.726 112 K HN 0.783 nan 8.250 nan 0.000 0.442 113 S N 0.791 116.516 115.700 0.041 0.000 2.412 113 S HA -0.242 4.228 4.470 0.000 0.000 0.246 113 S C 2.250 176.891 174.600 0.068 0.000 1.073 113 S CA 1.909 60.138 58.200 0.050 0.000 1.186 113 S CB -1.657 61.574 63.200 0.051 0.000 1.084 113 S HN 0.665 nan 8.310 nan 0.000 0.434 114 G N 1.237 110.089 108.800 0.087 0.000 2.446 114 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 114 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 114 G C 1.478 176.437 174.900 0.099 0.000 1.168 114 G CA 1.544 46.722 45.100 0.130 0.000 0.771 114 G HN 0.555 nan 8.290 nan 0.000 0.551 115 T N 0.610 115.199 114.554 0.059 0.000 2.746 115 T HA -0.047 4.303 4.350 0.000 0.000 0.267 115 T C 2.217 176.900 174.700 -0.029 0.000 1.039 115 T CA 1.245 63.366 62.100 0.034 0.000 1.142 115 T CB -0.120 68.733 68.868 -0.026 0.000 0.866 115 T HN 0.175 nan 8.240 nan 0.000 0.444 116 K N 1.220 121.605 120.400 -0.025 0.000 2.000 116 K HA -0.162 4.159 4.320 0.000 0.000 0.218 116 K C 2.638 179.194 176.600 -0.073 0.000 1.053 116 K CA 1.706 57.968 56.287 -0.043 0.000 0.946 116 K CB -0.632 31.862 32.500 -0.010 0.000 0.723 116 K HN 0.317 nan 8.250 nan 0.000 0.446 117 A N 1.135 123.931 122.820 -0.041 0.000 1.917 117 A HA -0.224 4.096 4.320 0.000 0.000 0.219 117 A C 2.056 179.381 177.584 -0.432 0.000 1.182 117 A CA 1.659 53.658 52.037 -0.063 0.000 0.633 117 A CB -0.803 18.316 19.000 0.198 0.000 0.819 117 A HN 0.462 nan 8.150 nan 0.000 0.448 118 F N -0.172 119.260 119.950 -0.863 0.000 2.075 118 F HA -0.113 4.414 4.527 0.000 0.000 0.297 118 F C 2.219 177.669 175.800 -0.584 0.000 1.113 118 F CA 1.910 59.211 58.000 -1.165 0.000 1.218 118 F CB -0.707 37.858 39.000 -0.725 0.000 0.984 118 F HN 0.196 nan 8.300 nan 0.000 0.472 119 M N -0.272 119.120 119.600 -0.348 0.000 2.319 119 M HA -0.127 4.353 4.480 0.000 0.000 0.265 119 M C 1.898 178.066 176.300 -0.219 0.000 1.068 119 M CA 1.169 56.256 55.300 -0.354 0.000 1.118 119 M CB -0.233 32.197 32.600 -0.282 0.000 1.395 119 M HN 0.064 nan 8.290 nan 0.000 0.435 120 E N 0.009 120.116 120.200 -0.155 0.000 2.106 120 E HA -0.119 4.231 4.350 0.000 0.000 0.192 120 E C 2.002 178.569 176.600 -0.055 0.000 0.984 120 E CA 1.286 57.637 56.400 -0.082 0.000 0.806 120 E CB -0.096 29.580 29.700 -0.041 0.000 0.750 120 E HN 0.514 nan 8.360 nan 0.000 0.458 121 A N 1.077 123.857 122.820 -0.066 0.000 2.014 121 A HA -0.097 4.223 4.320 0.000 0.000 0.218 121 A C 2.009 179.586 177.584 -0.011 0.000 1.163 121 A CA 0.617 52.670 52.037 0.026 0.000 0.652 121 A CB -0.309 18.786 19.000 0.157 0.000 0.808 121 A HN 0.213 nan 8.150 nan 0.000 0.449 122 L N -0.590 120.538 121.223 -0.158 0.000 1.982 122 L HA -0.145 4.195 4.340 0.000 0.000 0.206 122 L C 2.914 179.708 176.870 -0.126 0.000 1.078 122 L CA 2.667 57.377 54.840 -0.215 0.000 0.749 122 L CB -1.568 40.194 42.059 -0.496 0.000 0.894 122 L HN 0.519 nan 8.230 nan 0.000 0.436 123 Q N -0.095 119.627 119.800 -0.131 0.000 2.368 123 Q HA -0.023 4.317 4.340 0.000 0.000 0.210 123 Q C 1.287 177.263 176.000 -0.040 0.000 0.982 123 Q CA 1.451 57.205 55.803 -0.081 0.000 0.884 123 Q CB -1.061 27.629 28.738 -0.081 0.000 0.933 123 Q HN 0.680 nan 8.270 nan 0.000 0.460 124 A N -0.269 122.535 122.820 -0.027 0.000 3.232 124 A HA 0.581 4.901 4.320 0.000 0.000 0.312 124 A C 1.126 178.724 177.584 0.025 0.000 1.185 124 A CA 0.124 52.162 52.037 0.002 0.000 1.011 124 A CB -0.942 18.062 19.000 0.006 0.000 1.096 124 A HN 1.699 nan 8.150 nan 0.000 0.543 125 G N -0.114 108.702 108.800 0.027 0.000 2.370 125 G HA2 0.321 4.281 3.960 0.000 0.000 0.295 125 G HA3 0.321 4.281 3.960 0.000 0.000 0.295 125 G C 0.105 175.046 174.900 0.069 0.000 1.045 125 G CA 0.256 45.383 45.100 0.045 0.000 1.199 125 G HN 2.359 nan 8.290 nan 0.000 0.513 126 A N 0.563 123.430 122.820 0.078 0.000 2.562 126 A HA 0.591 4.911 4.320 0.000 0.000 0.305 126 A C -0.240 177.419 177.584 0.125 0.000 1.059 126 A CA 0.095 52.204 52.037 0.119 0.000 0.835 126 A CB 0.805 19.902 19.000 0.162 0.000 1.299 126 A HN 1.063 nan 8.150 nan 0.000 0.392 127 D N 1.770 122.256 120.400 0.143 0.000 2.411 127 D HA 0.343 4.983 4.640 0.000 0.000 0.251 127 D C 1.054 177.417 176.300 0.104 0.000 1.201 127 D CA -0.536 53.537 54.000 0.121 0.000 0.996 127 D CB 0.813 41.748 40.800 0.225 0.000 1.101 127 D HN 0.402 nan 8.370 nan 0.000 0.504 128 I N 0.241 120.721 120.570 -0.149 0.000 2.700 128 I HA -0.250 3.920 4.170 0.000 0.000 0.261 128 I C 2.559 178.675 176.117 -0.001 0.000 1.219 128 I CA 1.048 62.276 61.300 -0.120 0.000 1.463 128 I CB -0.359 37.260 38.000 -0.635 0.000 1.092 128 I HN 0.424 nan 8.210 nan 0.000 0.452 129 S N 1.954 117.677 115.700 0.039 0.000 2.442 129 S HA -0.161 4.309 4.470 0.000 0.000 0.236 129 S C 1.871 176.498 174.600 0.046 0.000 1.007 129 S CA 0.873 59.131 58.200 0.096 0.000 0.965 129 S CB -0.209 63.099 63.200 0.180 0.000 0.773 129 S HN 0.493 nan 8.310 nan 0.000 0.504 130 M N 0.522 120.172 119.600 0.082 0.000 2.633 130 M HA 0.321 4.801 4.480 0.000 0.000 0.226 130 M C 1.700 177.943 176.300 -0.096 0.000 1.137 130 M CA 0.219 55.541 55.300 0.036 0.000 1.020 130 M CB -1.137 31.562 32.600 0.165 0.000 1.675 130 M HN 0.409 nan 8.290 nan 0.000 0.500 131 I N 1.490 121.933 120.570 -0.211 0.000 2.361 131 I HA -0.129 4.041 4.170 0.000 0.000 0.251 131 I C 2.094 178.064 176.117 -0.246 0.000 1.133 131 I CA 1.534 62.538 61.300 -0.493 0.000 1.413 131 I CB -0.113 37.731 38.000 -0.261 0.000 1.073 131 I HN 0.361 nan 8.210 nan 0.000 0.424 132 G N -0.372 108.336 108.800 -0.155 0.000 2.534 132 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 132 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 132 G C 1.463 176.256 174.900 -0.179 0.000 1.128 132 G CA 0.201 45.227 45.100 -0.123 0.000 0.784 132 G HN 0.486 nan 8.290 nan 0.000 0.542 133 Q N -1.012 118.602 119.800 -0.310 0.000 2.488 133 Q HA 0.101 4.442 4.340 0.000 0.000 0.211 133 Q C 0.800 176.336 176.000 -0.773 0.000 0.967 133 Q CA 0.494 55.973 55.803 -0.541 0.000 0.926 133 Q CB -0.013 28.293 28.738 -0.719 0.000 0.992 133 Q HN 0.608 nan 8.270 nan 0.000 0.506 134 F N -2.081 117.763 119.950 -0.176 0.000 2.706 134 F HA 0.328 4.855 4.527 0.001 0.000 0.313 134 F C 1.253 177.006 175.800 -0.079 0.000 1.096 134 F CA 0.255 58.175 58.000 -0.133 0.000 1.219 134 F CB 1.159 40.035 39.000 -0.207 0.000 1.051 134 F HN -0.012 nan 8.300 nan 0.000 0.568 135 G N 1.052 109.865 108.800 0.023 0.000 2.137 135 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 135 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 135 G C 0.483 175.430 174.900 0.079 0.000 1.002 135 G CA 0.468 45.586 45.100 0.030 0.000 0.702 135 G HN 0.764 nan 8.290 nan 0.000 0.515 136 V N -2.702 117.272 119.914 0.100 0.000 3.017 136 V HA 0.696 4.816 4.120 0.000 0.000 0.354 136 V C 1.838 178.056 176.094 0.207 0.000 1.389 136 V CA 0.961 63.395 62.300 0.223 0.000 1.163 136 V CB 0.053 32.056 31.823 0.301 0.000 1.178 136 V HN 1.005 nan 8.190 nan 0.000 0.547 137 G N 1.135 109.977 108.800 0.070 0.000 2.507 137 G HA2 -0.359 3.601 3.960 0.000 0.000 0.221 137 G HA3 -0.359 3.601 3.960 0.000 0.000 0.221 137 G C 1.126 176.042 174.900 0.027 0.000 1.119 137 G CA 1.551 46.668 45.100 0.028 0.000 0.751 137 G HN 0.731 nan 8.290 nan 0.000 0.574 138 F N 1.105 120.962 119.950 -0.155 0.000 2.087 138 F HA -0.216 4.310 4.527 -0.000 0.000 0.299 138 F C 2.323 177.970 175.800 -0.253 0.000 1.100 138 F CA 1.548 59.361 58.000 -0.312 0.000 1.226 138 F CB -0.411 38.244 39.000 -0.575 0.000 0.983 138 F HN 0.243 nan 8.300 nan 0.000 0.479 139 Y N 0.792 120.979 120.300 -0.189 0.000 2.574 139 Y HA -0.126 4.424 4.550 0.000 0.000 0.294 139 Y C 2.815 178.651 175.900 -0.106 0.000 1.142 139 Y CA 0.926 58.908 58.100 -0.197 0.000 1.314 139 Y CB -1.267 37.189 38.460 -0.006 0.000 0.991 139 Y HN 0.260 nan 8.280 nan 0.000 0.555 140 S N -0.277 115.425 115.700 0.003 0.000 2.474 140 S HA -0.163 4.307 4.470 0.000 0.000 0.235 140 S C 2.286 176.864 174.600 -0.036 0.000 0.997 140 S CA 0.496 58.714 58.200 0.030 0.000 0.949 140 S CB -0.619 62.611 63.200 0.050 0.000 0.766 140 S HN 0.406 nan 8.310 nan 0.000 0.517 141 A N 1.354 124.051 122.820 -0.206 0.000 1.915 141 A HA -0.171 4.149 4.320 0.000 0.000 0.220 141 A C 1.863 179.194 177.584 -0.422 0.000 1.198 141 A CA 1.839 53.644 52.037 -0.387 0.000 0.647 141 A CB -1.383 17.199 19.000 -0.697 0.000 0.825 141 A HN 0.695 nan 8.150 nan 0.000 0.456 142 Y N 0.085 120.252 120.300 -0.222 0.000 2.632 142 Y HA 0.081 4.631 4.550 0.000 0.000 0.301 142 Y C 1.890 177.718 175.900 -0.120 0.000 1.172 142 Y CA 0.403 58.423 58.100 -0.134 0.000 1.328 142 Y CB -0.403 38.024 38.460 -0.055 0.000 1.016 142 Y HN 0.231 nan 8.280 nan 0.000 0.529 143 L N -0.744 120.460 121.223 -0.032 0.000 2.042 143 L HA -0.216 4.124 4.340 0.000 0.000 0.210 143 L C 2.195 178.982 176.870 -0.138 0.000 1.076 143 L CA 1.681 56.495 54.840 -0.043 0.000 0.749 143 L CB -0.700 41.360 42.059 0.002 0.000 0.893 143 L HN 0.306 nan 8.230 nan 0.000 0.432 144 V N -4.288 115.414 119.914 -0.354 0.000 3.455 144 V HA 0.446 4.566 4.120 0.000 0.000 0.250 144 V C 0.929 176.833 176.094 -0.317 0.000 1.230 144 V CA 0.094 62.147 62.300 -0.412 0.000 1.105 144 V CB -0.077 31.230 31.823 -0.859 0.000 0.850 144 V HN 0.130 nan 8.190 nan 0.000 0.461 145 A N 1.642 124.246 122.820 -0.360 0.000 2.301 145 A HA 0.594 4.914 4.320 0.000 0.000 0.312 145 A C 1.024 178.521 177.584 -0.146 0.000 1.182 145 A CA 0.211 52.075 52.037 -0.288 0.000 0.826 145 A CB 0.812 19.560 19.000 -0.421 0.000 1.134 145 A HN 0.581 nan 8.150 nan 0.000 0.501 146 E N 1.772 121.955 120.200 -0.028 0.000 2.318 146 E HA 0.040 4.390 4.350 0.000 0.000 0.193 146 E C 0.307 176.978 176.600 0.118 0.000 0.998 146 E CA 0.655 57.097 56.400 0.069 0.000 0.859 146 E CB 0.157 29.892 29.700 0.058 0.000 0.812 146 E HN 0.508 nan 8.360 nan 0.000 0.492 147 K N 0.895 121.336 120.400 0.069 0.000 2.535 147 K HA 0.343 4.663 4.320 0.000 0.000 0.250 147 K C -1.815 174.888 176.600 0.172 0.000 0.948 147 K CA -0.664 55.688 56.287 0.108 0.000 0.796 147 K CB 2.426 34.886 32.500 -0.068 0.000 1.216 147 K HN -0.067 nan 8.250 nan 0.000 0.432 148 V N 3.205 123.246 119.914 0.211 0.000 2.398 148 V HA 0.386 4.506 4.120 0.000 0.000 0.286 148 V C -0.364 176.043 176.094 0.521 0.000 1.026 148 V CA -0.630 61.844 62.300 0.291 0.000 0.868 148 V CB 1.611 33.525 31.823 0.153 0.000 0.982 148 V HN 0.838 nan 8.190 nan 0.000 0.443 149 T N 4.381 119.197 114.554 0.437 0.000 2.795 149 T HA 0.581 4.931 4.350 0.000 0.000 0.282 149 T C -0.362 174.538 174.700 0.332 0.000 0.980 149 T CA -0.386 61.966 62.100 0.421 0.000 1.012 149 T CB 1.667 70.756 68.868 0.368 0.000 0.936 149 T HN 0.348 nan 8.240 nan 0.000 0.457 150 V N 5.250 125.392 119.914 0.380 0.000 2.407 150 V HA 0.399 4.519 4.120 0.000 0.000 0.291 150 V C -0.538 175.651 176.094 0.158 0.000 1.018 150 V CA -0.893 61.510 62.300 0.171 0.000 0.842 150 V CB 1.243 33.029 31.823 -0.061 0.000 0.996 150 V HN 0.732 nan 8.190 nan 0.000 0.426 151 I N 3.895 124.521 120.570 0.092 0.000 2.359 151 I HA 0.541 4.711 4.170 0.000 0.000 0.294 151 I C 0.232 176.378 176.117 0.047 0.000 0.987 151 I CA -0.015 61.336 61.300 0.085 0.000 1.225 151 I CB 1.352 39.395 38.000 0.070 0.000 1.366 151 I HN 0.529 nan 8.210 nan 0.000 0.466 152 T N 5.829 120.429 114.554 0.077 0.000 2.971 152 T HA 0.490 4.840 4.350 0.000 0.000 0.304 152 T C -0.822 173.938 174.700 0.100 0.000 1.038 152 T CA -0.669 61.470 62.100 0.066 0.000 1.007 152 T CB 1.693 70.592 68.868 0.053 0.000 1.055 152 T HN 0.706 nan 8.240 nan 0.000 0.451 153 K N 2.792 123.238 120.400 0.078 0.000 2.378 153 K HA 0.625 4.945 4.320 0.000 0.000 0.252 153 K C -1.402 175.280 176.600 0.138 0.000 0.931 153 K CA -0.747 55.598 56.287 0.097 0.000 0.794 153 K CB 1.109 33.636 32.500 0.047 0.000 1.181 153 K HN 0.632 nan 8.250 nan 0.000 0.425 154 H N 2.608 121.704 119.070 0.043 0.000 2.797 154 H HA 0.392 4.948 4.556 0.001 0.000 0.372 154 H C -0.020 175.326 175.328 0.030 0.000 1.168 154 H CA -0.687 55.379 56.048 0.031 0.000 1.163 154 H CB 1.686 31.470 29.762 0.037 0.000 1.778 154 H HN 0.789 nan 8.280 nan 0.000 0.551 155 N N 1.542 120.489 118.700 0.413 0.000 2.104 155 N HA -0.182 4.558 4.740 0.000 0.000 0.190 155 N C 0.611 176.221 175.510 0.166 0.000 1.024 155 N CA 2.077 55.253 53.050 0.211 0.000 0.853 155 N CB 0.061 38.629 38.487 0.134 0.000 1.008 155 N HN 0.668 nan 8.380 nan 0.000 0.424 156 D N -0.644 119.863 120.400 0.179 0.000 2.327 156 D HA 0.046 4.686 4.640 0.000 0.000 0.205 156 D C 0.611 176.927 176.300 0.028 0.000 0.989 156 D CA 0.228 54.266 54.000 0.063 0.000 0.873 156 D CB 0.095 40.915 40.800 0.035 0.000 0.955 156 D HN 0.027 nan 8.370 nan 0.000 0.515 157 D N 0.121 120.534 120.400 0.023 0.000 2.511 157 D HA 0.232 4.872 4.640 0.000 0.000 0.276 157 D C 0.419 176.752 176.300 0.055 0.000 1.220 157 D CA -0.332 53.707 54.000 0.065 0.000 1.077 157 D CB 1.108 41.970 40.800 0.103 0.000 1.126 157 D HN 0.250 nan 8.370 nan 0.000 0.583 158 E N -0.643 119.562 120.200 0.009 0.000 2.518 158 E HA 0.399 4.749 4.350 0.000 0.000 0.241 158 E C -0.562 175.867 176.600 -0.285 0.000 0.899 158 E CA -0.897 55.415 56.400 -0.146 0.000 0.888 158 E CB 0.996 30.563 29.700 -0.220 0.000 1.426 158 E HN 0.180 nan 8.360 nan 0.000 0.401 159 Q N -0.113 119.473 119.800 -0.357 0.000 2.230 159 Q HA 0.343 4.683 4.340 0.000 0.000 0.253 159 Q C -1.738 174.001 176.000 -0.434 0.000 0.919 159 Q CA -0.445 55.212 55.803 -0.244 0.000 0.908 159 Q CB 0.765 29.442 28.738 -0.101 0.000 1.245 159 Q HN 0.461 nan 8.270 nan 0.000 0.437 160 Y N -0.077 120.256 120.300 0.055 0.000 2.581 160 Y HA 0.687 5.237 4.550 -0.000 0.000 0.345 160 Y C -0.650 175.307 175.900 0.095 0.000 1.036 160 Y CA -0.985 57.159 58.100 0.073 0.000 1.042 160 Y CB 2.310 40.814 38.460 0.074 0.000 1.289 160 Y HN 0.654 nan 8.280 nan 0.000 0.471 161 A N 1.412 124.420 122.820 0.314 0.000 2.319 161 A HA 0.526 4.846 4.320 0.000 0.000 0.310 161 A C -1.875 175.898 177.584 0.315 0.000 1.152 161 A CA -0.543 51.652 52.037 0.263 0.000 0.783 161 A CB 0.311 19.427 19.000 0.194 0.000 1.184 161 A HN 0.829 nan 8.150 nan 0.000 0.474 162 W N 2.411 123.772 121.300 0.101 0.000 2.496 162 W HA 0.650 5.310 4.660 0.001 0.000 0.327 162 W C -0.201 176.400 176.519 0.136 0.000 1.086 162 W CA -0.208 57.190 57.345 0.088 0.000 1.222 162 W CB 0.892 30.330 29.460 -0.037 0.000 1.304 162 W HN 0.766 nan 8.180 nan 0.000 0.547 163 E N 4.119 124.230 120.200 -0.149 0.000 2.343 163 E HA 0.491 4.841 4.350 0.000 0.000 0.278 163 E C -1.786 174.493 176.600 -0.536 0.000 0.910 163 E CA -0.669 55.676 56.400 -0.092 0.000 0.757 163 E CB 2.128 31.862 29.700 0.058 0.000 1.218 163 E HN 0.296 nan 8.360 nan 0.000 0.435 164 S N 1.550 117.146 115.700 -0.173 0.000 2.537 164 S HA 0.437 4.907 4.470 0.000 0.000 0.270 164 S C -0.907 173.916 174.600 0.373 0.000 1.142 164 S CA -0.492 57.752 58.200 0.074 0.000 0.870 164 S CB 1.637 64.942 63.200 0.174 0.000 1.112 164 S HN 0.431 nan 8.310 nan 0.000 0.466 165 S N 2.371 118.240 115.700 0.282 0.000 2.601 165 S HA 0.666 5.136 4.470 0.000 0.000 0.244 165 S C 0.792 175.553 174.600 0.267 0.000 1.001 165 S CA 0.059 58.443 58.200 0.306 0.000 0.984 165 S CB -0.103 63.186 63.200 0.147 0.000 0.842 165 S HN 1.690 nan 8.310 nan 0.000 0.474 166 A N 1.466 124.430 122.820 0.240 0.000 5.823 166 A HA 0.180 4.500 4.320 0.000 0.000 0.273 166 A C 1.376 179.049 177.584 0.148 0.000 2.094 166 A CA 0.440 52.535 52.037 0.096 0.000 0.713 166 A CB -1.797 17.131 19.000 -0.120 0.000 1.132 166 A HN 1.955 nan 8.150 nan 0.000 0.363 167 G N -2.034 106.819 108.800 0.088 0.000 2.148 167 G HA2 0.373 4.333 3.960 0.000 0.000 0.254 167 G HA3 0.373 4.333 3.960 0.000 0.000 0.254 167 G C 1.343 176.313 174.900 0.116 0.000 0.981 167 G CA 0.938 46.086 45.100 0.080 0.000 0.670 167 G HN 3.186 nan 8.290 nan 0.000 0.528 168 G N -1.587 107.345 108.800 0.220 0.000 2.160 168 G HA2 0.167 4.127 3.960 0.000 0.000 0.251 168 G HA3 0.167 4.127 3.960 0.000 0.000 0.251 168 G C 0.614 175.670 174.900 0.259 0.000 1.008 168 G CA 1.630 46.921 45.100 0.317 0.000 0.724 168 G HN 2.537 nan 8.290 nan 0.000 0.514 169 S N -1.045 114.753 115.700 0.162 0.000 2.732 169 S HA 0.941 5.411 4.470 0.000 0.000 0.293 169 S C -0.710 173.753 174.600 -0.228 0.000 1.159 169 S CA -0.383 57.730 58.200 -0.144 0.000 0.847 169 S CB 2.595 65.686 63.200 -0.181 0.000 1.169 169 S HN 1.743 nan 8.310 nan 0.000 0.501 170 F N -1.184 118.483 119.950 -0.471 0.000 2.628 170 F HA 0.719 5.246 4.527 0.001 0.000 0.309 170 F C -0.446 175.152 175.800 -0.337 0.000 1.108 170 F CA -0.624 57.026 58.000 -0.583 0.000 0.971 170 F CB 1.049 39.394 39.000 -1.092 0.000 1.279 170 F HN 0.821 nan 8.300 nan 0.000 0.441 171 T N 1.011 115.474 114.554 -0.152 0.000 2.904 171 T HA 0.704 5.054 4.350 0.000 0.000 0.290 171 T C -0.919 173.833 174.700 0.086 0.000 1.018 171 T CA -0.378 61.706 62.100 -0.027 0.000 1.075 171 T CB 1.265 70.122 68.868 -0.019 0.000 0.986 171 T HN 0.869 nan 8.240 nan 0.000 0.523 172 V N 4.830 124.878 119.914 0.223 0.000 2.488 172 V HA 0.475 4.595 4.120 0.000 0.000 0.293 172 V C 0.060 176.289 176.094 0.224 0.000 1.027 172 V CA -1.074 61.362 62.300 0.227 0.000 0.862 172 V CB 1.131 33.069 31.823 0.192 0.000 1.008 172 V HN 1.012 nan 8.190 nan 0.000 0.428 173 R N 1.660 122.282 120.500 0.205 0.000 2.598 173 R HA 0.718 5.059 4.340 0.000 0.000 0.279 173 R C 0.061 176.532 176.300 0.284 0.000 0.984 173 R CA -0.628 55.587 56.100 0.191 0.000 0.999 173 R CB 1.288 31.665 30.300 0.127 0.000 1.114 173 R HN 0.660 nan 8.270 nan 0.000 0.493 174 T N -1.462 113.240 114.554 0.246 0.000 2.729 174 T HA 0.088 4.438 4.350 0.000 0.000 0.296 174 T C -0.227 174.495 174.700 0.036 0.000 0.928 174 T CA -0.885 61.294 62.100 0.131 0.000 1.045 174 T CB 0.798 69.666 68.868 0.001 0.000 0.902 174 T HN 0.646 nan 8.240 nan 0.000 0.500 175 D N 2.620 123.031 120.400 0.018 0.000 2.304 175 D HA 0.309 4.949 4.640 0.000 0.000 0.250 175 D C 0.967 177.260 176.300 -0.012 0.000 1.107 175 D CA -0.546 53.470 54.000 0.028 0.000 0.885 175 D CB 1.092 41.928 40.800 0.061 0.000 1.192 175 D HN 0.638 nan 8.370 nan 0.000 0.436 176 T N 0.547 115.104 114.554 0.004 0.000 3.200 176 T HA 0.400 4.750 4.350 0.000 0.000 0.284 176 T C 1.144 175.849 174.700 0.008 0.000 1.009 176 T CA -0.312 61.786 62.100 -0.003 0.000 0.907 176 T CB 0.490 69.355 68.868 -0.005 0.000 1.120 176 T HN 0.350 nan 8.240 nan 0.000 0.534 177 G N 1.534 110.345 108.800 0.018 0.000 2.961 177 G HA2 0.246 4.207 3.960 0.000 0.000 0.150 177 G HA3 0.246 4.207 3.960 0.000 0.000 0.150 177 G C -0.086 174.824 174.900 0.017 0.000 1.864 177 G CA -0.344 44.769 45.100 0.022 0.000 0.992 177 G HN 0.397 nan 8.290 nan 0.000 0.458 178 E N 1.694 121.907 120.200 0.022 0.000 2.366 178 E HA 0.313 4.663 4.350 0.000 0.000 0.266 178 E C -2.080 174.528 176.600 0.013 0.000 1.015 178 E CA -1.438 54.974 56.400 0.020 0.000 0.906 178 E CB 0.985 30.699 29.700 0.025 0.000 0.979 178 E HN 0.028 nan 8.360 nan 0.000 0.443 179 P HA 0.120 nan 4.420 nan 0.000 0.275 179 P C -0.108 177.201 177.300 0.015 0.000 1.227 179 P CA 0.145 63.249 63.100 0.007 0.000 0.781 179 P CB 0.569 32.271 31.700 0.005 0.000 0.906 180 M N -0.080 119.529 119.600 0.014 0.000 2.241 180 M HA 0.374 4.854 4.480 0.000 0.000 0.374 180 M C 1.118 177.430 176.300 0.019 0.000 0.922 180 M CA 0.359 55.671 55.300 0.020 0.000 1.031 180 M CB 0.361 32.972 32.600 0.019 0.000 1.864 180 M HN 0.461 nan 8.290 nan 0.000 0.636 181 G N 2.339 111.148 108.800 0.015 0.000 3.639 181 G HA2 -0.292 3.668 3.960 0.000 0.000 0.224 181 G HA3 -0.292 3.668 3.960 0.000 0.000 0.224 181 G C 0.313 175.221 174.900 0.013 0.000 1.339 181 G CA 0.714 45.823 45.100 0.014 0.000 0.933 181 G HN 0.573 nan 8.290 nan 0.000 0.568 182 R N -0.129 120.377 120.500 0.009 0.000 2.579 182 R HA 0.543 4.883 4.340 0.000 0.000 0.260 182 R C 0.190 176.482 176.300 -0.014 0.000 1.103 182 R CA 0.579 56.676 56.100 -0.005 0.000 0.942 182 R CB 1.279 31.564 30.300 -0.026 0.000 1.251 182 R HN 2.147 nan 8.270 nan 0.000 0.450 183 G N 0.860 109.645 108.800 -0.025 0.000 2.396 183 G HA2 -0.143 3.817 3.960 0.000 0.000 0.254 183 G HA3 -0.143 3.817 3.960 0.000 0.000 0.254 183 G C -1.351 173.530 174.900 -0.031 0.000 1.248 183 G CA -0.552 44.523 45.100 -0.042 0.000 1.033 183 G HN 0.539 nan 8.290 nan 0.000 0.502 184 T N 0.597 115.119 114.554 -0.053 0.000 2.916 184 T HA 0.658 5.008 4.350 0.000 0.000 0.298 184 T C -0.595 174.068 174.700 -0.063 0.000 1.031 184 T CA -0.625 61.442 62.100 -0.055 0.000 0.993 184 T CB 2.089 70.907 68.868 -0.083 0.000 1.045 184 T HN 0.630 nan 8.240 nan 0.000 0.454 185 K N 2.341 122.715 120.400 -0.043 0.000 2.413 185 K HA 0.641 4.961 4.320 0.000 0.000 0.257 185 K C -1.391 175.193 176.600 -0.027 0.000 0.946 185 K CA -0.638 55.622 56.287 -0.045 0.000 0.823 185 K CB 1.515 34.001 32.500 -0.022 0.000 1.109 185 K HN 0.361 nan 8.250 nan 0.000 0.427 186 V N 6.214 126.105 119.914 -0.038 0.000 2.334 186 V HA 0.375 4.495 4.120 0.000 0.000 0.281 186 V C -0.049 176.027 176.094 -0.029 0.000 1.016 186 V CA -0.769 61.529 62.300 -0.005 0.000 0.832 186 V CB 1.068 32.898 31.823 0.012 0.000 0.999 186 V HN 0.662 nan 8.190 nan 0.000 0.439 187 I N 5.926 126.488 120.570 -0.014 0.000 2.312 187 I HA 0.325 4.495 4.170 0.000 0.000 0.291 187 I C -0.206 175.832 176.117 -0.132 0.000 1.031 187 I CA -0.256 60.977 61.300 -0.113 0.000 1.293 187 I CB 1.027 38.935 38.000 -0.154 0.000 1.403 187 I HN 0.361 nan 8.210 nan 0.000 0.484 188 L N 6.753 127.875 121.223 -0.167 0.000 2.260 188 L HA 0.300 4.640 4.340 0.000 0.000 0.289 188 L C 0.121 176.878 176.870 -0.187 0.000 1.057 188 L CA -0.470 54.271 54.840 -0.165 0.000 0.811 188 L CB 0.044 41.990 42.059 -0.188 0.000 1.184 188 L HN 0.538 nan 8.230 nan 0.000 0.429 189 H N 5.541 124.569 119.070 -0.069 0.000 2.872 189 H HA 0.296 4.852 4.556 0.001 0.000 0.273 189 H C -0.112 175.178 175.328 -0.064 0.000 1.205 189 H CA -0.603 55.422 56.048 -0.038 0.000 1.342 189 H CB 0.595 30.355 29.762 -0.004 0.000 1.469 189 H HN 0.452 nan 8.280 nan 0.000 0.487 190 L N 2.322 123.555 121.223 0.017 0.000 2.452 190 L HA 0.150 4.490 4.340 0.000 0.000 0.267 190 L C 0.792 177.666 176.870 0.006 0.000 1.188 190 L CA -0.425 54.396 54.840 -0.032 0.000 0.821 190 L CB 0.568 42.611 42.059 -0.027 0.000 1.102 190 L HN 0.367 nan 8.230 nan 0.000 0.470 191 K N 1.303 121.697 120.400 -0.009 0.000 2.448 191 K HA -0.037 4.283 4.320 0.000 0.000 0.278 191 K C 1.071 177.687 176.600 0.027 0.000 1.009 191 K CA -0.061 56.235 56.287 0.015 0.000 0.995 191 K CB 0.553 33.060 32.500 0.011 0.000 0.917 191 K HN 0.499 nan 8.250 nan 0.000 0.481 192 E N 1.815 122.033 120.200 0.030 0.000 2.236 192 E HA -0.286 4.064 4.350 0.000 0.000 0.205 192 E C 0.716 177.333 176.600 0.028 0.000 1.028 192 E CA 1.954 58.372 56.400 0.029 0.000 0.827 192 E CB 0.138 29.855 29.700 0.028 0.000 0.735 192 E HN 0.637 nan 8.360 nan 0.000 0.470 193 D N -1.334 119.085 120.400 0.032 0.000 2.369 193 D HA -0.050 4.590 4.640 0.000 0.000 0.211 193 D C 0.798 177.121 176.300 0.038 0.000 1.077 193 D CA 0.100 54.119 54.000 0.031 0.000 0.842 193 D CB 0.098 40.919 40.800 0.035 0.000 0.947 193 D HN 0.060 nan 8.370 nan 0.000 0.509 194 Q N 0.574 120.407 119.800 0.055 0.000 2.172 194 Q HA 0.079 4.419 4.340 0.000 0.000 0.217 194 Q C 1.230 177.290 176.000 0.100 0.000 0.832 194 Q CA 0.260 56.130 55.803 0.111 0.000 1.010 194 Q CB 0.471 29.301 28.738 0.154 0.000 1.133 194 Q HN 0.438 nan 8.270 nan 0.000 0.489 195 T N -1.438 113.137 114.554 0.035 0.000 2.969 195 T HA -0.205 4.145 4.350 0.000 0.000 0.271 195 T C 1.470 176.156 174.700 -0.022 0.000 1.127 195 T CA 1.435 63.547 62.100 0.020 0.000 1.102 195 T CB -0.095 68.779 68.868 0.010 0.000 0.855 195 T HN 0.514 nan 8.240 nan 0.000 0.536 196 E N 0.204 120.333 120.200 -0.117 0.000 2.418 196 E HA -0.152 4.198 4.350 0.000 0.000 0.197 196 E C 0.722 177.150 176.600 -0.286 0.000 1.026 196 E CA 0.558 56.817 56.400 -0.236 0.000 0.862 196 E CB -0.387 29.106 29.700 -0.346 0.000 0.799 196 E HN 0.710 nan 8.360 nan 0.000 0.518 197 Y N 0.456 120.788 120.300 0.053 0.000 2.471 197 Y HA 0.221 4.770 4.550 -0.000 0.000 0.286 197 Y C 1.497 177.438 175.900 0.068 0.000 1.188 197 Y CA 0.208 58.366 58.100 0.096 0.000 1.286 197 Y CB 0.303 38.868 38.460 0.174 0.000 1.072 197 Y HN 0.025 nan 8.280 nan 0.000 0.517 198 L N -0.938 120.355 121.223 0.116 0.000 2.640 198 L HA 0.143 4.483 4.340 0.000 0.000 0.230 198 L C 0.563 177.461 176.870 0.046 0.000 1.123 198 L CA 0.048 54.932 54.840 0.075 0.000 0.900 198 L CB 0.133 42.222 42.059 0.050 0.000 1.146 198 L HN -0.080 nan 8.230 nan 0.000 0.484 199 E N 0.984 121.198 120.200 0.024 0.000 2.338 199 E HA -0.046 4.304 4.350 0.000 0.000 0.272 199 E C 0.711 177.323 176.600 0.019 0.000 1.029 199 E CA 0.166 56.569 56.400 0.004 0.000 0.872 199 E CB 1.784 31.463 29.700 -0.034 0.000 1.015 199 E HN 0.145 nan 8.360 nan 0.000 0.417 200 E N 3.882 124.093 120.200 0.018 0.000 2.007 200 E HA -0.243 4.107 4.350 0.000 0.000 0.194 200 E C 1.427 178.036 176.600 0.015 0.000 0.999 200 E CA 1.641 58.055 56.400 0.024 0.000 0.811 200 E CB 0.134 29.847 29.700 0.021 0.000 0.762 200 E HN 0.362 nan 8.360 nan 0.000 0.450 201 R N 0.113 120.615 120.500 0.004 0.000 2.136 201 R HA -0.232 4.108 4.340 0.000 0.000 0.242 201 R C 2.549 178.846 176.300 -0.004 0.000 1.131 201 R CA 2.161 58.259 56.100 -0.004 0.000 0.937 201 R CB -0.663 29.630 30.300 -0.012 0.000 0.863 201 R HN 0.105 nan 8.270 nan 0.000 0.435 202 R N 0.764 121.258 120.500 -0.011 0.000 2.073 202 R HA -0.015 4.326 4.340 0.000 0.000 0.234 202 R C 2.093 178.415 176.300 0.037 0.000 1.134 202 R CA 1.556 57.649 56.100 -0.012 0.000 0.952 202 R CB -0.490 29.762 30.300 -0.081 0.000 0.850 202 R HN 0.278 nan 8.270 nan 0.000 0.433 203 I N 0.554 121.157 120.570 0.055 0.000 2.361 203 I HA -0.296 3.875 4.170 0.000 0.000 0.251 203 I C 1.912 178.046 176.117 0.028 0.000 1.133 203 I CA 1.532 62.871 61.300 0.066 0.000 1.413 203 I CB -0.157 37.883 38.000 0.068 0.000 1.073 203 I HN 0.191 nan 8.210 nan 0.000 0.424 204 K N 0.447 120.857 120.400 0.017 0.000 2.007 204 K HA -0.181 4.139 4.320 0.000 0.000 0.206 204 K C 2.020 178.614 176.600 -0.010 0.000 1.047 204 K CA 1.232 57.520 56.287 0.002 0.000 0.937 204 K CB -0.315 32.186 32.500 0.002 0.000 0.718 204 K HN 0.249 nan 8.250 nan 0.000 0.438 205 E N 1.414 121.610 120.200 -0.006 0.000 2.086 205 E HA -0.272 4.078 4.350 0.000 0.000 0.205 205 E C 1.957 178.552 176.600 -0.008 0.000 1.027 205 E CA 1.707 58.099 56.400 -0.012 0.000 0.830 205 E CB -0.116 29.582 29.700 -0.004 0.000 0.751 205 E HN 0.263 nan 8.360 nan 0.000 0.456 206 I N -0.013 120.571 120.570 0.023 0.000 2.233 206 I HA -0.200 3.970 4.170 0.000 0.000 0.243 206 I C 2.520 178.644 176.117 0.011 0.000 1.093 206 I CA 0.540 61.867 61.300 0.046 0.000 1.380 206 I CB -0.093 37.947 38.000 0.066 0.000 1.067 206 I HN 0.098 nan 8.210 nan 0.000 0.413 207 V N 0.948 120.849 119.914 -0.021 0.000 2.626 207 V HA -0.237 3.883 4.120 0.000 0.000 0.252 207 V C 2.525 178.581 176.094 -0.063 0.000 1.067 207 V CA 1.702 63.976 62.300 -0.043 0.000 1.081 207 V CB -0.438 31.362 31.823 -0.039 0.000 0.686 207 V HN 0.339 nan 8.190 nan 0.000 0.468 208 K N 0.662 121.020 120.400 -0.070 0.000 2.076 208 K HA -0.079 4.241 4.320 0.000 0.000 0.204 208 K C 2.143 178.649 176.600 -0.156 0.000 1.051 208 K CA 1.744 57.966 56.287 -0.109 0.000 0.949 208 K CB -0.160 32.289 32.500 -0.084 0.000 0.726 208 K HN 0.472 nan 8.250 nan 0.000 0.443 209 K N 0.157 120.466 120.400 -0.152 0.000 2.432 209 K HA -0.056 4.264 4.320 0.000 0.000 0.196 209 K C 1.522 177.876 176.600 -0.411 0.000 1.038 209 K CA 1.050 57.181 56.287 -0.261 0.000 0.986 209 K CB -0.393 31.943 32.500 -0.273 0.000 0.782 209 K HN 0.318 nan 8.250 nan 0.000 0.485 210 H N -2.113 116.895 119.070 -0.104 0.000 3.643 210 H HA 0.289 4.845 4.556 0.001 0.000 0.256 210 H C 0.137 175.402 175.328 -0.105 0.000 1.107 210 H CA 0.492 56.484 56.048 -0.092 0.000 1.175 210 H CB 1.575 31.283 29.762 -0.090 0.000 1.519 210 H HN 0.339 nan 8.280 nan 0.000 0.565 211 S N 1.390 117.070 115.700 -0.033 0.000 3.073 211 S HA 0.035 4.505 4.470 0.000 0.000 0.252 211 S C 1.217 175.731 174.600 -0.143 0.000 0.953 211 S CA -0.247 57.916 58.200 -0.061 0.000 1.105 211 S CB 1.058 64.237 63.200 -0.036 0.000 1.070 211 S HN 0.180 nan 8.310 nan 0.000 0.574 212 Q N 1.314 120.932 119.800 -0.304 0.000 2.065 212 Q HA -0.139 4.201 4.340 0.000 0.000 0.213 212 Q C 0.258 176.006 176.000 -0.421 0.000 1.012 212 Q CA 1.865 57.360 55.803 -0.514 0.000 0.876 212 Q CB -0.987 27.157 28.738 -0.991 0.000 0.954 212 Q HN 0.596 nan 8.270 nan 0.000 0.413 213 F N 0.533 120.476 119.950 -0.011 0.000 2.980 213 F HA 0.302 4.827 4.527 -0.003 0.000 0.299 213 F C -0.133 175.654 175.800 -0.021 0.000 1.211 213 F CA -1.279 56.709 58.000 -0.020 0.000 1.328 213 F CB -0.046 38.940 39.000 -0.023 0.000 1.154 213 F HN -0.008 nan 8.300 nan 0.000 0.528 214 I N 0.922 121.544 120.570 0.086 0.000 2.312 214 I HA 0.189 4.359 4.170 0.000 0.000 0.291 214 I C 1.503 177.640 176.117 0.034 0.000 1.031 214 I CA -0.582 60.763 61.300 0.075 0.000 1.293 214 I CB 0.891 38.934 38.000 0.072 0.000 1.403 214 I HN 0.341 nan 8.210 nan 0.000 0.484 215 G N 6.951 115.706 108.800 -0.075 0.000 3.302 215 G HA2 -0.060 3.900 3.960 0.000 0.000 0.220 215 G HA3 -0.060 3.900 3.960 0.000 0.000 0.220 215 G C -0.261 174.336 174.900 -0.505 0.000 1.297 215 G CA 0.368 45.304 45.100 -0.272 0.000 1.213 215 G HN 0.484 nan 8.290 nan 0.000 0.508 216 Y N -0.877 119.448 120.300 0.041 0.000 2.479 216 Y HA 0.340 4.891 4.550 0.001 0.000 0.338 216 Y C -2.164 173.768 175.900 0.053 0.000 1.055 216 Y CA -2.710 55.418 58.100 0.047 0.000 1.023 216 Y CB 2.083 40.571 38.460 0.048 0.000 1.287 216 Y HN -0.085 nan 8.280 nan 0.000 0.447 217 P HA 0.111 nan 4.420 nan 0.000 0.262 217 P C -0.533 176.862 177.300 0.158 0.000 1.199 217 P CA 0.643 63.842 63.100 0.165 0.000 0.763 217 P CB 0.578 32.374 31.700 0.159 0.000 0.790 218 I N 3.292 123.923 120.570 0.102 0.000 2.307 218 I HA 0.142 4.312 4.170 0.000 0.000 0.289 218 I C 0.624 176.788 176.117 0.078 0.000 1.021 218 I CA -0.175 61.163 61.300 0.063 0.000 1.224 218 I CB 0.832 38.847 38.000 0.026 0.000 1.376 218 I HN 0.155 nan 8.210 nan 0.000 0.470 219 T N 7.271 121.889 114.554 0.106 0.000 2.743 219 T HA 0.287 4.637 4.350 0.000 0.000 0.293 219 T C -0.230 174.586 174.700 0.194 0.000 0.945 219 T CA -0.353 61.854 62.100 0.179 0.000 1.030 219 T CB 0.971 70.011 68.868 0.288 0.000 0.912 219 T HN 0.193 nan 8.240 nan 0.000 0.483 220 L N 6.009 127.331 121.223 0.165 0.000 2.295 220 L HA 0.424 4.764 4.340 0.000 0.000 0.288 220 L C -0.756 176.300 176.870 0.310 0.000 1.079 220 L CA -0.611 54.333 54.840 0.173 0.000 0.830 220 L CB -0.858 41.254 42.059 0.089 0.000 1.200 220 L HN 0.394 nan 8.230 nan 0.000 0.438 221 F N 4.380 124.329 119.950 -0.001 0.000 2.496 221 F HA 0.267 4.794 4.527 -0.000 0.000 0.344 221 F C 0.783 176.586 175.800 0.005 0.000 1.155 221 F CA -0.125 57.876 58.000 0.002 0.000 1.302 221 F CB 0.568 39.568 39.000 -0.001 0.000 1.159 221 F HN 0.219 nan 8.300 nan 0.000 0.595 222 V N 1.630 121.639 119.914 0.157 0.000 3.103 222 V HA 0.422 4.542 4.120 0.000 0.000 0.318 222 V C -0.655 175.485 176.094 0.077 0.000 1.114 222 V CA -0.717 61.635 62.300 0.087 0.000 1.020 222 V CB 2.339 34.185 31.823 0.038 0.000 1.085 222 V HN 0.741 nan 8.190 nan 0.000 0.446 223 E N 1.463 121.695 120.200 0.054 0.000 2.199 223 E HA 0.779 5.129 4.350 0.000 0.000 0.269 223 E C -0.527 176.091 176.600 0.030 0.000 0.899 223 E CA -0.251 56.179 56.400 0.050 0.000 0.772 223 E CB 1.889 31.617 29.700 0.047 0.000 1.155 223 E HN 0.828 nan 8.360 nan 0.000 0.408 224 K N 0.000 120.416 120.400 0.026 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543