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 2wi6_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 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 0.000 176.619 176.600 0.032 0.000 1.382 16 E CA 0.000 56.414 56.400 0.024 0.000 0.976 16 E CB 0.000 29.707 29.700 0.011 0.000 0.812 17 V N 3.173 123.090 119.914 0.005 0.000 2.333 17 V HA 0.472 4.592 4.120 0.001 0.000 0.274 17 V C -0.521 175.541 176.094 -0.054 0.000 1.028 17 V CA -0.409 61.889 62.300 -0.003 0.000 0.851 17 V CB 1.050 32.863 31.823 -0.018 0.000 1.000 17 V HN 0.230 nan 8.190 nan 0.000 0.456 18 E N 2.561 122.732 120.200 -0.049 0.000 2.249 18 E HA 0.456 4.807 4.350 0.001 0.000 0.280 18 E C -0.478 175.927 176.600 -0.323 0.000 1.016 18 E CA -0.406 55.861 56.400 -0.220 0.000 0.830 18 E CB 1.546 31.108 29.700 -0.230 0.000 1.081 18 E HN 0.645 nan 8.360 nan 0.000 0.395 19 T N 3.404 117.662 114.554 -0.493 0.000 2.771 19 T HA 0.448 4.799 4.350 0.001 0.000 0.281 19 T C -0.795 173.468 174.700 -0.728 0.000 0.982 19 T CA -0.449 61.365 62.100 -0.477 0.000 0.978 19 T CB 0.208 68.887 68.868 -0.315 0.000 0.930 19 T HN 0.202 nan 8.240 nan 0.000 0.447 20 F N 1.148 120.677 119.950 -0.700 0.000 2.579 20 F HA 0.701 5.229 4.527 0.001 0.000 0.324 20 F C 0.390 175.729 175.800 -0.768 0.000 1.058 20 F CA -1.292 56.230 58.000 -0.797 0.000 0.944 20 F CB 1.412 39.648 39.000 -1.273 0.000 1.245 20 F HN 0.571 nan 8.300 nan 0.000 0.477 21 A N 1.863 124.552 122.820 -0.219 0.000 2.290 21 A HA 0.603 4.924 4.320 0.001 0.000 0.310 21 A C -0.914 176.701 177.584 0.052 0.000 1.202 21 A CA -0.474 51.512 52.037 -0.085 0.000 0.837 21 A CB -0.159 18.845 19.000 0.005 0.000 1.139 21 A HN 0.522 nan 8.150 nan 0.000 0.509 22 F N 1.299 121.390 119.950 0.235 0.000 2.629 22 F HA 0.002 4.530 4.527 0.001 0.000 0.377 22 F C 1.476 177.372 175.800 0.161 0.000 1.101 22 F CA 1.061 59.237 58.000 0.294 0.000 1.301 22 F CB 0.499 39.635 39.000 0.228 0.000 1.062 22 F HN 0.686 nan 8.300 nan 0.000 0.583 23 Q N 3.042 123.054 119.800 0.354 0.000 2.286 23 Q HA 0.083 4.424 4.340 0.001 0.000 0.290 23 Q C 1.167 177.257 176.000 0.150 0.000 1.049 23 Q CA 0.148 56.073 55.803 0.203 0.000 0.923 23 Q CB 1.013 29.851 28.738 0.167 0.000 1.183 23 Q HN 0.913 nan 8.270 nan 0.000 0.383 24 A N 4.563 127.439 122.820 0.094 0.000 1.940 24 A HA -0.317 4.004 4.320 0.001 0.000 0.221 24 A C 1.648 179.240 177.584 0.014 0.000 1.190 24 A CA 2.283 54.353 52.037 0.054 0.000 0.647 24 A CB -0.486 18.534 19.000 0.034 0.000 0.821 24 A HN 0.953 nan 8.150 nan 0.000 0.457 25 E N -0.327 119.875 120.200 0.004 0.000 2.051 25 E HA -0.154 4.196 4.350 0.001 0.000 0.192 25 E C 1.934 178.477 176.600 -0.095 0.000 0.991 25 E CA 1.358 57.737 56.400 -0.035 0.000 0.799 25 E CB -0.237 29.448 29.700 -0.025 0.000 0.748 25 E HN 0.587 nan 8.360 nan 0.000 0.449 26 I N 0.771 121.275 120.570 -0.110 0.000 2.226 26 I HA -0.225 3.945 4.170 0.001 0.000 0.245 26 I C 2.252 178.144 176.117 -0.376 0.000 1.100 26 I CA 1.385 62.504 61.300 -0.303 0.000 1.374 26 I CB -1.509 36.363 38.000 -0.213 0.000 1.057 26 I HN 0.062 nan 8.210 nan 0.000 0.413 27 A N 0.428 123.132 122.820 -0.193 0.000 2.019 27 A HA -0.225 4.096 4.320 0.001 0.000 0.219 27 A C 2.345 179.819 177.584 -0.183 0.000 1.164 27 A CA 1.657 53.568 52.037 -0.210 0.000 0.644 27 A CB -0.594 18.404 19.000 -0.004 0.000 0.805 27 A HN 0.646 nan 8.150 nan 0.000 0.449 28 Q N -0.578 119.141 119.800 -0.135 0.000 2.163 28 Q HA -0.075 4.266 4.340 0.001 0.000 0.198 28 Q C 1.971 177.903 176.000 -0.113 0.000 0.954 28 Q CA 1.305 57.050 55.803 -0.096 0.000 0.851 28 Q CB -0.348 28.352 28.738 -0.063 0.000 0.928 28 Q HN 0.476 nan 8.270 nan 0.000 0.459 29 L N 1.115 122.251 121.223 -0.146 0.000 1.989 29 L HA -0.168 4.173 4.340 0.001 0.000 0.211 29 L C 2.369 179.150 176.870 -0.149 0.000 1.071 29 L CA 2.018 56.782 54.840 -0.126 0.000 0.749 29 L CB -0.688 41.259 42.059 -0.187 0.000 0.890 29 L HN 0.296 nan 8.230 nan 0.000 0.431 30 M N -1.104 118.328 119.600 -0.280 0.000 2.073 30 M HA -0.273 4.207 4.480 0.001 0.000 0.258 30 M C 2.503 178.704 176.300 -0.166 0.000 1.070 30 M CA 2.224 57.356 55.300 -0.279 0.000 1.103 30 M CB -0.593 31.705 32.600 -0.503 0.000 1.321 30 M HN 0.424 nan 8.290 nan 0.000 0.405 31 S N 0.465 116.076 115.700 -0.148 0.000 2.372 31 S HA -0.185 4.285 4.470 0.001 0.000 0.227 31 S C 1.700 176.274 174.600 -0.043 0.000 1.044 31 S CA 1.496 59.648 58.200 -0.081 0.000 1.050 31 S CB -0.368 62.792 63.200 -0.067 0.000 0.901 31 S HN 0.299 nan 8.310 nan 0.000 0.447 32 L N 1.631 122.828 121.223 -0.043 0.000 2.012 32 L HA -0.012 4.329 4.340 0.001 0.000 0.210 32 L C 2.041 178.911 176.870 0.001 0.000 1.073 32 L CA 1.734 56.561 54.840 -0.022 0.000 0.748 32 L CB -0.867 41.175 42.059 -0.029 0.000 0.891 32 L HN 0.398 nan 8.230 nan 0.000 0.431 33 I N -1.171 119.403 120.570 0.007 0.000 2.286 33 I HA -0.310 3.861 4.170 0.001 0.000 0.248 33 I C 2.301 178.443 176.117 0.043 0.000 1.115 33 I CA 1.292 62.611 61.300 0.031 0.000 1.392 33 I CB -0.119 37.915 38.000 0.056 0.000 1.065 33 I HN 0.232 nan 8.210 nan 0.000 0.418 34 I N 0.449 121.038 120.570 0.032 0.000 2.761 34 I HA -0.169 4.002 4.170 0.001 0.000 0.261 34 I C 1.662 177.811 176.117 0.052 0.000 1.198 34 I CA 0.838 62.167 61.300 0.050 0.000 1.482 34 I CB -0.169 37.851 38.000 0.034 0.000 1.100 34 I HN 0.284 nan 8.210 nan 0.000 0.445 35 N N -0.398 118.328 118.700 0.043 0.000 2.348 35 N HA 0.054 4.795 4.740 0.001 0.000 0.183 35 N C 0.416 175.978 175.510 0.087 0.000 1.094 35 N CA 0.332 53.416 53.050 0.058 0.000 0.885 35 N CB 0.262 38.770 38.487 0.036 0.000 1.065 35 N HN 0.058 nan 8.380 nan 0.000 0.472 36 T N 1.852 116.454 114.554 0.080 0.000 2.888 36 T HA 0.046 4.396 4.350 0.001 0.000 0.301 36 T C -0.065 174.751 174.700 0.193 0.000 1.001 36 T CA -0.242 61.929 62.100 0.118 0.000 1.147 36 T CB 0.057 68.964 68.868 0.065 0.000 0.931 36 T HN 0.039 nan 8.240 nan 0.000 0.541 37 F N 5.252 125.262 119.950 0.099 0.000 2.543 37 F HA 0.401 4.929 4.527 0.001 0.000 0.375 37 F C -0.525 175.398 175.800 0.205 0.000 1.075 37 F CA -0.528 57.542 58.000 0.117 0.000 1.225 37 F CB 0.102 39.148 39.000 0.076 0.000 1.099 37 F HN 0.586 nan 8.300 nan 0.000 0.561 38 Y N 4.911 124.808 120.300 -0.671 0.000 2.262 38 Y HA 0.195 4.745 4.550 0.001 0.000 0.317 38 Y C -0.202 175.439 175.900 -0.432 0.000 1.230 38 Y CA -0.608 57.248 58.100 -0.407 0.000 1.166 38 Y CB 1.005 39.393 38.460 -0.119 0.000 1.254 38 Y HN 0.548 nan 8.280 nan 0.000 0.405 39 S N 3.073 118.271 115.700 -0.836 0.000 2.436 39 S HA -0.075 4.396 4.470 0.001 0.000 0.228 39 S C 0.972 175.323 174.600 -0.415 0.000 1.014 39 S CA 0.611 58.485 58.200 -0.543 0.000 0.950 39 S CB -0.163 62.818 63.200 -0.365 0.000 0.784 39 S HN 0.736 nan 8.310 nan 0.000 0.504 40 N N 1.562 119.837 118.700 -0.708 0.000 3.115 40 N HA 0.053 4.794 4.740 0.001 0.000 0.305 40 N C 0.643 176.132 175.510 -0.036 0.000 1.305 40 N CA -0.060 52.781 53.050 -0.348 0.000 1.154 40 N CB 0.004 38.264 38.487 -0.378 0.000 1.454 40 N HN 0.290 nan 8.380 nan 0.000 0.551 41 K N 0.272 120.706 120.400 0.058 0.000 2.362 41 K HA -0.152 4.169 4.320 0.001 0.000 0.200 41 K C 1.539 178.262 176.600 0.205 0.000 1.046 41 K CA 0.930 57.317 56.287 0.166 0.000 0.952 41 K CB 0.141 32.713 32.500 0.121 0.000 0.753 41 K HN 0.576 nan 8.250 nan 0.000 0.466 42 E N 1.317 121.639 120.200 0.203 0.000 2.478 42 E HA -0.146 4.204 4.350 0.001 0.000 0.198 42 E C 1.613 178.131 176.600 -0.136 0.000 1.046 42 E CA 0.625 57.108 56.400 0.139 0.000 0.870 42 E CB -0.524 29.354 29.700 0.297 0.000 0.818 42 E HN 0.445 nan 8.360 nan 0.000 0.527 43 I N -0.434 120.091 120.570 -0.075 0.000 2.916 43 I HA -0.097 4.074 4.170 0.001 0.000 0.267 43 I C 2.086 178.059 176.117 -0.240 0.000 1.263 43 I CA 0.547 61.708 61.300 -0.232 0.000 1.471 43 I CB -0.851 37.086 38.000 -0.106 0.000 1.089 43 I HN 0.151 nan 8.210 nan 0.000 0.468 44 F N 0.380 120.227 119.950 -0.171 0.000 2.171 44 F HA -0.078 4.451 4.527 0.002 0.000 0.300 44 F C 1.900 177.592 175.800 -0.180 0.000 1.090 44 F CA 1.159 59.042 58.000 -0.195 0.000 1.293 44 F CB -1.012 37.832 39.000 -0.259 0.000 1.013 44 F HN 0.172 nan 8.300 nan 0.000 0.486 45 L N 1.298 121.626 121.223 -1.491 0.000 2.027 45 L HA -0.040 4.301 4.340 0.001 0.000 0.206 45 L C 2.825 179.439 176.870 -0.427 0.000 1.074 45 L CA 1.773 56.016 54.840 -0.995 0.000 0.745 45 L CB -0.960 40.530 42.059 -0.948 0.000 0.898 45 L HN 0.301 nan 8.230 nan 0.000 0.433 46 R N -0.728 119.554 120.500 -0.364 0.000 2.096 46 R HA -0.170 4.171 4.340 0.001 0.000 0.235 46 R C 1.960 178.167 176.300 -0.155 0.000 1.127 46 R CA 1.468 57.449 56.100 -0.198 0.000 0.968 46 R CB -0.142 30.045 30.300 -0.187 0.000 0.861 46 R HN 0.370 nan 8.270 nan 0.000 0.440 47 E N 0.861 120.963 120.200 -0.164 0.000 2.110 47 E HA -0.175 4.176 4.350 0.001 0.000 0.193 47 E C 2.096 178.655 176.600 -0.068 0.000 0.988 47 E CA 1.092 57.433 56.400 -0.098 0.000 0.804 47 E CB -0.205 29.447 29.700 -0.080 0.000 0.745 47 E HN 0.441 nan 8.360 nan 0.000 0.458 48 L N 0.062 121.241 121.223 -0.074 0.000 2.068 48 L HA -0.045 4.296 4.340 0.001 0.000 0.204 48 L C 2.568 179.408 176.870 -0.051 0.000 1.076 48 L CA 0.618 55.437 54.840 -0.035 0.000 0.753 48 L CB -0.393 41.659 42.059 -0.013 0.000 0.910 48 L HN 0.052 nan 8.230 nan 0.000 0.439 49 I N -0.240 120.285 120.570 -0.076 0.000 2.208 49 I HA -0.347 3.824 4.170 0.001 0.000 0.245 49 I C 2.892 178.989 176.117 -0.033 0.000 1.097 49 I CA 1.707 62.973 61.300 -0.056 0.000 1.363 49 I CB -0.234 37.731 38.000 -0.058 0.000 1.051 49 I HN 0.287 nan 8.210 nan 0.000 0.413 50 S N 0.949 116.627 115.700 -0.037 0.000 2.387 50 S HA -0.166 4.304 4.470 0.001 0.000 0.226 50 S C 1.887 176.472 174.600 -0.025 0.000 1.026 50 S CA 1.407 59.596 58.200 -0.018 0.000 0.972 50 S CB -0.312 62.872 63.200 -0.026 0.000 0.814 50 S HN 0.379 nan 8.310 nan 0.000 0.477 51 N N 1.767 120.444 118.700 -0.038 0.000 2.094 51 N HA -0.058 4.683 4.740 0.001 0.000 0.191 51 N C 1.967 177.439 175.510 -0.064 0.000 1.023 51 N CA 1.617 54.637 53.050 -0.050 0.000 0.857 51 N CB -1.005 37.453 38.487 -0.049 0.000 1.013 51 N HN 0.415 nan 8.380 nan 0.000 0.426 52 S N 0.013 115.674 115.700 -0.065 0.000 2.353 52 S HA -0.155 4.316 4.470 0.001 0.000 0.222 52 S C 2.109 176.637 174.600 -0.119 0.000 1.035 52 S CA 1.423 59.566 58.200 -0.094 0.000 1.025 52 S CB -0.525 62.620 63.200 -0.091 0.000 0.902 52 S HN 0.463 nan 8.310 nan 0.000 0.440 53 S N 1.371 117.037 115.700 -0.056 0.000 2.359 53 S HA -0.201 4.269 4.470 0.001 0.000 0.224 53 S C 1.516 176.122 174.600 0.010 0.000 1.035 53 S CA 1.762 59.967 58.200 0.008 0.000 1.018 53 S CB -0.753 62.546 63.200 0.166 0.000 0.876 53 S HN 0.402 nan 8.310 nan 0.000 0.448 54 D N 1.447 121.850 120.400 0.004 0.000 2.149 54 D HA -0.104 4.537 4.640 0.001 0.000 0.194 54 D C 2.155 178.434 176.300 -0.036 0.000 1.001 54 D CA 1.552 55.548 54.000 -0.007 0.000 0.849 54 D CB -0.716 40.066 40.800 -0.029 0.000 0.939 54 D HN 0.536 nan 8.370 nan 0.000 0.449 55 A N -0.123 122.651 122.820 -0.075 0.000 2.015 55 A HA -0.042 4.278 4.320 0.001 0.000 0.219 55 A C 2.319 179.833 177.584 -0.116 0.000 1.163 55 A CA 0.704 52.687 52.037 -0.089 0.000 0.646 55 A CB -0.472 18.468 19.000 -0.102 0.000 0.806 55 A HN 0.212 nan 8.150 nan 0.000 0.448 56 L N -0.912 120.188 121.223 -0.205 0.000 2.162 56 L HA -0.072 4.269 4.340 0.001 0.000 0.205 56 L C 1.947 178.768 176.870 -0.081 0.000 1.086 56 L CA 0.805 55.462 54.840 -0.304 0.000 0.778 56 L CB -0.429 41.108 42.059 -0.870 0.000 0.928 56 L HN 0.213 nan 8.230 nan 0.000 0.446 57 D N 0.751 121.173 120.400 0.036 0.000 2.092 57 D HA -0.251 4.390 4.640 0.001 0.000 0.193 57 D C 2.062 178.429 176.300 0.112 0.000 0.994 57 D CA 1.605 55.700 54.000 0.159 0.000 0.828 57 D CB -0.069 40.808 40.800 0.128 0.000 0.963 57 D HN 0.285 nan 8.370 nan 0.000 0.450 58 K N 0.139 120.568 120.400 0.049 0.000 2.283 58 K HA -0.105 4.215 4.320 0.001 0.000 0.202 58 K C 1.950 178.599 176.600 0.081 0.000 1.048 58 K CA 0.704 57.025 56.287 0.057 0.000 0.948 58 K CB -0.096 32.407 32.500 0.006 0.000 0.742 58 K HN 0.050 nan 8.250 nan 0.000 0.458 59 I N 1.109 121.699 120.570 0.033 0.000 2.400 59 I HA -0.001 4.170 4.170 0.001 0.000 0.248 59 I C 2.271 178.417 176.117 0.048 0.000 1.109 59 I CA 0.733 62.042 61.300 0.014 0.000 1.425 59 I CB -0.255 37.719 38.000 -0.044 0.000 1.094 59 I HN 0.126 nan 8.210 nan 0.000 0.425 60 R N -0.884 119.661 120.500 0.074 0.000 2.117 60 R HA -0.279 4.062 4.340 0.001 0.000 0.243 60 R C 2.350 178.710 176.300 0.100 0.000 1.143 60 R CA 2.128 58.285 56.100 0.096 0.000 0.968 60 R CB -0.556 29.839 30.300 0.159 0.000 0.863 60 R HN 0.453 nan 8.270 nan 0.000 0.444 61 Y N 1.281 121.595 120.300 0.023 0.000 2.109 61 Y HA -0.180 4.370 4.550 0.001 0.000 0.285 61 Y C 1.829 177.736 175.900 0.011 0.000 1.131 61 Y CA 1.897 60.008 58.100 0.018 0.000 1.121 61 Y CB -0.093 38.376 38.460 0.016 0.000 0.987 61 Y HN 0.090 nan 8.280 nan 0.000 0.495 62 E N -0.624 119.640 120.200 0.106 0.000 2.265 62 E HA -0.138 4.212 4.350 0.001 0.000 0.196 62 E C 1.707 178.278 176.600 -0.049 0.000 0.996 62 E CA 1.098 57.509 56.400 0.018 0.000 0.832 62 E CB -0.225 29.524 29.700 0.082 0.000 0.756 62 E HN 0.489 nan 8.360 nan 0.000 0.491 63 S N 0.017 115.691 115.700 -0.043 0.000 2.710 63 S HA 0.134 4.604 4.470 0.001 0.000 0.224 63 S C 1.298 175.854 174.600 -0.073 0.000 0.948 63 S CA -0.087 58.086 58.200 -0.046 0.000 0.949 63 S CB 0.083 63.269 63.200 -0.023 0.000 0.778 63 S HN 0.161 nan 8.310 nan 0.000 0.498 64 L N 1.607 122.748 121.223 -0.138 0.000 2.667 64 L HA 0.234 4.575 4.340 0.001 0.000 0.232 64 L C -0.014 176.765 176.870 -0.151 0.000 1.138 64 L CA 0.245 54.994 54.840 -0.153 0.000 0.921 64 L CB 0.053 41.986 42.059 -0.209 0.000 1.180 64 L HN 0.430 nan 8.230 nan 0.000 0.487 65 T N -2.981 111.495 114.554 -0.130 0.000 3.816 65 T HA 0.268 4.618 4.350 0.001 0.000 0.232 65 T C -0.586 174.082 174.700 -0.053 0.000 1.125 65 T CA -0.382 61.664 62.100 -0.090 0.000 1.609 65 T CB 0.514 69.322 68.868 -0.099 0.000 0.805 65 T HN 0.053 nan 8.240 nan 0.000 0.647 66 D N 1.708 122.082 120.400 -0.043 0.000 3.239 66 D HA -0.037 4.604 4.640 0.001 0.000 0.102 66 D C -2.673 173.611 176.300 -0.027 0.000 0.771 66 D CA -0.431 53.553 54.000 -0.026 0.000 1.726 66 D CB -0.075 40.715 40.800 -0.015 0.000 0.490 66 D HN 0.210 nan 8.370 nan 0.000 0.771 67 P HA 0.013 nan 4.420 nan 0.000 0.288 67 P C 0.900 178.190 177.300 -0.017 0.000 1.448 67 P CA 0.424 63.510 63.100 -0.024 0.000 0.764 67 P CB -0.011 31.675 31.700 -0.023 0.000 1.472 68 S N -0.801 114.890 115.700 -0.015 0.000 2.535 68 S HA 0.134 4.605 4.470 0.001 0.000 0.214 68 S C 1.423 176.017 174.600 -0.010 0.000 0.980 68 S CA -0.003 58.191 58.200 -0.010 0.000 0.907 68 S CB -0.254 62.943 63.200 -0.006 0.000 0.790 68 S HN 0.056 nan 8.310 nan 0.000 0.510 69 K N 0.705 121.097 120.400 -0.014 0.000 2.379 69 K HA 0.326 4.647 4.320 0.001 0.000 0.194 69 K C 0.903 177.487 176.600 -0.027 0.000 1.031 69 K CA 0.294 56.569 56.287 -0.020 0.000 1.037 69 K CB 0.031 32.517 32.500 -0.023 0.000 0.824 69 K HN 0.384 nan 8.250 nan 0.000 0.516 70 L N 1.191 122.401 121.223 -0.021 0.000 2.645 70 L HA 0.001 4.342 4.340 0.001 0.000 0.235 70 L C 0.487 177.347 176.870 -0.017 0.000 1.150 70 L CA 0.074 54.902 54.840 -0.020 0.000 0.911 70 L CB -0.227 41.823 42.059 -0.016 0.000 1.077 70 L HN 0.052 nan 8.230 nan 0.000 0.438 71 D N -0.141 120.250 120.400 -0.015 0.000 2.269 71 D HA -0.103 4.538 4.640 0.001 0.000 0.208 71 D C 2.117 178.411 176.300 -0.010 0.000 0.963 71 D CA 1.239 55.233 54.000 -0.010 0.000 0.864 71 D CB 0.204 41.000 40.800 -0.007 0.000 0.936 71 D HN 0.341 nan 8.370 nan 0.000 0.505 72 S N -1.503 114.189 115.700 -0.014 0.000 2.556 72 S HA 0.403 4.873 4.470 0.001 0.000 0.216 72 S C 1.334 175.928 174.600 -0.011 0.000 0.970 72 S CA 0.316 58.509 58.200 -0.012 0.000 0.912 72 S CB 1.017 64.207 63.200 -0.017 0.000 0.790 72 S HN 0.255 nan 8.310 nan 0.000 0.504 73 G N 0.885 109.676 108.800 -0.014 0.000 4.170 73 G HA2 0.234 4.194 3.960 0.001 0.000 0.143 73 G HA3 0.234 4.194 3.960 0.001 0.000 0.143 73 G C 0.315 175.202 174.900 -0.022 0.000 1.261 73 G CA 0.213 45.306 45.100 -0.013 0.000 1.043 73 G HN 0.177 nan 8.290 nan 0.000 0.382 74 K N -0.297 120.090 120.400 -0.022 0.000 6.211 74 K HA -0.251 4.070 4.320 0.001 0.000 0.464 74 K C 0.643 177.221 176.600 -0.036 0.000 0.365 74 K CA 1.865 58.138 56.287 -0.024 0.000 1.948 74 K CB -1.006 31.479 32.500 -0.024 0.000 0.668 74 K HN 0.502 nan 8.250 nan 0.000 0.711 75 E N 2.227 122.382 120.200 -0.076 0.000 2.166 75 E HA 0.148 4.499 4.350 0.001 0.000 0.279 75 E C -0.505 176.025 176.600 -0.116 0.000 1.095 75 E CA -0.064 56.243 56.400 -0.154 0.000 0.888 75 E CB 0.332 29.846 29.700 -0.310 0.000 1.041 75 E HN 0.162 nan 8.360 nan 0.000 0.414 76 L N 7.609 128.827 121.223 -0.008 0.000 2.389 76 L HA 0.235 4.575 4.340 0.001 0.000 0.265 76 L C -0.127 176.848 176.870 0.176 0.000 1.167 76 L CA -0.576 54.306 54.840 0.070 0.000 1.045 76 L CB -0.750 41.386 42.059 0.128 0.000 1.351 76 L HN 0.564 nan 8.230 nan 0.000 0.419 77 H N 1.572 120.638 119.070 -0.008 0.000 2.906 77 H HA 0.687 5.244 4.556 0.000 0.000 0.337 77 H C -1.034 174.282 175.328 -0.020 0.000 1.257 77 H CA -1.809 54.258 56.048 0.032 0.000 1.192 77 H CB 1.626 31.431 29.762 0.072 0.000 1.912 77 H HN 0.158 nan 8.280 nan 0.000 0.573 78 I N 1.297 121.823 120.570 -0.073 0.000 2.478 78 I HA 0.280 4.451 4.170 0.001 0.000 0.287 78 I C -0.682 175.318 176.117 -0.194 0.000 1.042 78 I CA -0.357 60.846 61.300 -0.161 0.000 1.067 78 I CB 1.468 39.431 38.000 -0.061 0.000 1.233 78 I HN 0.475 nan 8.210 nan 0.000 0.431 79 N N 6.782 125.309 118.700 -0.287 0.000 2.405 79 N HA 0.695 5.436 4.740 0.001 0.000 0.299 79 N C -1.318 174.003 175.510 -0.315 0.000 1.075 79 N CA -0.803 52.071 53.050 -0.292 0.000 0.884 79 N CB 1.966 40.176 38.487 -0.462 0.000 1.194 79 N HN 0.325 nan 8.380 nan 0.000 0.491 80 L N 2.871 123.917 121.223 -0.296 0.000 2.325 80 L HA 0.569 4.910 4.340 0.001 0.000 0.281 80 L C -0.738 175.928 176.870 -0.341 0.000 1.004 80 L CA -0.558 54.138 54.840 -0.240 0.000 0.823 80 L CB 1.233 43.235 42.059 -0.095 0.000 1.236 80 L HN 0.432 nan 8.230 nan 0.000 0.415 81 I N 4.465 124.842 120.570 -0.323 0.000 2.493 81 I HA 0.346 4.516 4.170 0.001 0.000 0.279 81 I C -2.510 173.537 176.117 -0.117 0.000 1.045 81 I CA -1.783 59.335 61.300 -0.304 0.000 1.106 81 I CB 1.858 39.606 38.000 -0.420 0.000 1.216 81 I HN 0.303 nan 8.210 nan 0.000 0.459 82 P HA 0.269 nan 4.420 nan 0.000 0.288 82 P C -0.962 176.344 177.300 0.010 0.000 1.267 82 P CA -0.521 62.580 63.100 0.001 0.000 0.815 82 P CB 0.994 32.713 31.700 0.032 0.000 0.989 83 N N 2.317 121.017 118.700 0.000 0.000 2.558 83 N HA 0.122 4.862 4.740 0.001 0.000 0.285 83 N C 0.292 175.806 175.510 0.008 0.000 1.112 83 N CA -0.342 52.713 53.050 0.008 0.000 0.857 83 N CB 1.163 39.650 38.487 -0.000 0.000 1.376 83 N HN 0.110 nan 8.380 nan 0.000 0.526 84 K N 1.198 121.607 120.400 0.016 0.000 2.155 84 K HA -0.103 4.218 4.320 0.001 0.000 0.203 84 K C 1.709 178.319 176.600 0.016 0.000 1.052 84 K CA 1.222 57.518 56.287 0.016 0.000 0.948 84 K CB 0.294 32.804 32.500 0.016 0.000 0.728 84 K HN 0.648 nan 8.250 nan 0.000 0.448 85 Q N 0.263 120.073 119.800 0.018 0.000 2.245 85 Q HA -0.093 4.247 4.340 0.001 0.000 0.201 85 Q C 0.379 176.393 176.000 0.024 0.000 0.955 85 Q CA 1.160 56.976 55.803 0.020 0.000 0.870 85 Q CB 0.096 28.846 28.738 0.021 0.000 0.945 85 Q HN 0.169 nan 8.270 nan 0.000 0.461 86 D N 0.929 121.341 120.400 0.020 0.000 2.339 86 D HA 0.055 4.695 4.640 0.001 0.000 0.217 86 D C 0.075 176.389 176.300 0.024 0.000 1.050 86 D CA 0.001 54.017 54.000 0.027 0.000 0.856 86 D CB -0.028 40.780 40.800 0.014 0.000 0.922 86 D HN 0.179 nan 8.370 nan 0.000 0.518 87 R N 1.003 121.511 120.500 0.013 0.000 3.322 87 R HA -0.172 4.168 4.340 0.001 0.000 0.253 87 R C -0.868 175.417 176.300 -0.026 0.000 0.987 87 R CA 0.938 57.044 56.100 0.009 0.000 0.666 87 R CB -2.087 28.230 30.300 0.029 0.000 1.072 87 R HN 0.327 nan 8.270 nan 0.000 0.447 88 T N -1.966 112.548 114.554 -0.066 0.000 2.908 88 T HA 0.661 5.012 4.350 0.001 0.000 0.290 88 T C -0.449 174.194 174.700 -0.096 0.000 1.034 88 T CA -1.136 60.873 62.100 -0.151 0.000 1.010 88 T CB 2.376 71.096 68.868 -0.246 0.000 1.068 88 T HN 0.165 nan 8.240 nan 0.000 0.481 89 L N 1.664 122.826 121.223 -0.102 0.000 2.356 89 L HA 0.707 5.047 4.340 0.001 0.000 0.277 89 L C -0.726 176.094 176.870 -0.084 0.000 0.996 89 L CA -0.080 54.727 54.840 -0.055 0.000 0.822 89 L CB 2.125 44.192 42.059 0.013 0.000 1.256 89 L HN 0.954 nan 8.230 nan 0.000 0.413 90 T N 6.079 120.575 114.554 -0.097 0.000 2.792 90 T HA 0.590 4.941 4.350 0.001 0.000 0.280 90 T C -0.520 174.108 174.700 -0.119 0.000 0.990 90 T CA -0.133 61.902 62.100 -0.108 0.000 0.960 90 T CB 0.980 69.773 68.868 -0.126 0.000 0.939 90 T HN 0.288 nan 8.240 nan 0.000 0.439 91 I N 3.847 124.365 120.570 -0.086 0.000 2.306 91 I HA 0.314 4.484 4.170 0.001 0.000 0.288 91 I C -0.146 175.905 176.117 -0.109 0.000 1.036 91 I CA -0.609 60.632 61.300 -0.098 0.000 1.221 91 I CB 0.970 38.938 38.000 -0.054 0.000 1.385 91 I HN 0.335 nan 8.210 nan 0.000 0.472 92 V N 6.140 125.958 119.914 -0.160 0.000 2.398 92 V HA 0.534 4.654 4.120 0.001 0.000 0.286 92 V C -0.405 175.592 176.094 -0.162 0.000 1.026 92 V CA -0.597 61.613 62.300 -0.150 0.000 0.868 92 V CB 1.668 33.381 31.823 -0.184 0.000 0.982 92 V HN 0.850 nan 8.190 nan 0.000 0.443 93 D N 1.474 121.802 120.400 -0.121 0.000 2.527 93 D HA 0.442 5.083 4.640 0.001 0.000 0.233 93 D C 0.240 176.497 176.300 -0.072 0.000 1.063 93 D CA -0.495 53.433 54.000 -0.120 0.000 0.880 93 D CB 1.931 42.655 40.800 -0.127 0.000 1.457 93 D HN 0.495 nan 8.370 nan 0.000 0.475 94 T N -0.938 113.598 114.554 -0.029 0.000 3.268 94 T HA 0.501 4.852 4.350 0.001 0.000 0.244 94 T C 0.886 175.548 174.700 -0.063 0.000 0.915 94 T CA -0.469 61.629 62.100 -0.003 0.000 0.935 94 T CB -0.417 68.502 68.868 0.086 0.000 1.110 94 T HN 0.504 nan 8.240 nan 0.000 0.573 95 G N 0.992 109.732 108.800 -0.100 0.000 2.546 95 G HA2 0.435 4.395 3.960 0.001 0.000 0.239 95 G HA3 0.435 4.395 3.960 0.001 0.000 0.239 95 G C 0.786 175.619 174.900 -0.111 0.000 1.476 95 G CA -0.664 44.362 45.100 -0.124 0.000 1.064 95 G HN 0.428 nan 8.290 nan 0.000 0.561 96 I N -0.005 120.500 120.570 -0.109 0.000 2.614 96 I HA 0.199 4.370 4.170 0.001 0.000 0.258 96 I C 1.404 177.420 176.117 -0.168 0.000 1.189 96 I CA 1.591 62.804 61.300 -0.144 0.000 1.462 96 I CB -0.542 37.411 38.000 -0.078 0.000 1.092 96 I HN 0.952 nan 8.210 nan 0.000 0.442 97 G N 0.822 109.579 108.800 -0.072 0.000 2.877 97 G HA2 -0.273 3.687 3.960 0.001 0.000 0.279 97 G HA3 -0.273 3.687 3.960 0.001 0.000 0.279 97 G C -0.466 174.510 174.900 0.126 0.000 1.431 97 G CA -0.078 45.021 45.100 -0.000 0.000 0.883 97 G HN 0.279 nan 8.290 nan 0.000 0.547 98 M N 0.768 120.448 119.600 0.132 0.000 2.457 98 M HA 0.498 4.979 4.480 0.001 0.000 0.300 98 M C 0.832 177.197 176.300 0.108 0.000 1.141 98 M CA -0.363 54.998 55.300 0.102 0.000 0.901 98 M CB 2.579 35.154 32.600 -0.041 0.000 1.687 98 M HN 1.067 nan 8.290 nan 0.000 0.449 99 T N -1.811 112.719 114.554 -0.041 0.000 2.788 99 T HA 0.245 4.595 4.350 0.001 0.000 0.287 99 T C 0.940 175.564 174.700 -0.126 0.000 1.007 99 T CA -0.549 61.520 62.100 -0.051 0.000 1.005 99 T CB 1.071 69.835 68.868 -0.174 0.000 1.012 99 T HN 0.792 nan 8.240 nan 0.000 0.530 100 K N 0.313 120.545 120.400 -0.281 0.000 2.113 100 K HA -0.142 4.178 4.320 0.001 0.000 0.208 100 K C 2.364 178.785 176.600 -0.299 0.000 1.047 100 K CA 1.414 57.354 56.287 -0.578 0.000 0.928 100 K CB -0.713 31.323 32.500 -0.774 0.000 0.716 100 K HN 0.749 nan 8.250 nan 0.000 0.446 101 A N 0.917 123.617 122.820 -0.200 0.000 1.970 101 A HA -0.113 4.208 4.320 0.001 0.000 0.216 101 A C 1.544 179.040 177.584 -0.147 0.000 1.170 101 A CA 1.402 53.349 52.037 -0.150 0.000 0.645 101 A CB -0.230 18.710 19.000 -0.101 0.000 0.816 101 A HN 0.260 nan 8.150 nan 0.000 0.447 102 D N 0.174 120.485 120.400 -0.148 0.000 2.092 102 D HA -0.152 4.489 4.640 0.001 0.000 0.193 102 D C 1.948 178.134 176.300 -0.190 0.000 0.994 102 D CA 0.931 54.844 54.000 -0.145 0.000 0.828 102 D CB -0.404 40.324 40.800 -0.121 0.000 0.963 102 D HN 0.361 nan 8.370 nan 0.000 0.450 103 L N 0.405 121.507 121.223 -0.201 0.000 1.989 103 L HA -0.194 4.146 4.340 0.001 0.000 0.211 103 L C 2.466 179.167 176.870 -0.282 0.000 1.071 103 L CA 1.173 55.862 54.840 -0.252 0.000 0.749 103 L CB -0.240 41.721 42.059 -0.164 0.000 0.890 103 L HN 0.040 nan 8.230 nan 0.000 0.431 104 I N -0.279 120.158 120.570 -0.222 0.000 2.252 104 I HA -0.286 3.884 4.170 0.001 0.000 0.245 104 I C 2.160 178.174 176.117 -0.171 0.000 1.102 104 I CA 1.021 62.185 61.300 -0.227 0.000 1.385 104 I CB -0.307 37.481 38.000 -0.354 0.000 1.064 104 I HN 0.351 nan 8.210 nan 0.000 0.414 105 N N 1.174 119.786 118.700 -0.146 0.000 2.092 105 N HA -0.164 4.576 4.740 0.001 0.000 0.189 105 N C 1.486 176.935 175.510 -0.101 0.000 1.040 105 N CA 1.556 54.552 53.050 -0.091 0.000 0.845 105 N CB -0.807 37.637 38.487 -0.073 0.000 1.017 105 N HN 0.402 nan 8.380 nan 0.000 0.426 106 N N 0.698 119.304 118.700 -0.156 0.000 2.461 106 N HA -0.030 4.711 4.740 0.001 0.000 0.188 106 N C 0.795 176.165 175.510 -0.234 0.000 1.134 106 N CA 0.349 53.305 53.050 -0.156 0.000 0.878 106 N CB -0.088 38.313 38.487 -0.144 0.000 0.972 106 N HN 0.111 nan 8.380 nan 0.000 0.456 107 L N -0.546 120.465 121.223 -0.355 0.000 2.463 107 L HA 0.366 4.706 4.340 0.001 0.000 0.219 107 L C 2.128 179.017 176.870 0.031 0.000 1.088 107 L CA 0.935 55.533 54.840 -0.404 0.000 0.849 107 L CB -0.168 41.225 42.059 -1.108 0.000 1.012 107 L HN 0.361 nan 8.230 nan 0.000 0.468 108 G N -2.668 106.133 108.800 0.003 0.000 3.192 108 G HA2 0.315 4.276 3.960 0.001 0.000 0.239 108 G HA3 0.315 4.276 3.960 0.001 0.000 0.239 108 G C 0.593 175.683 174.900 0.316 0.000 1.084 108 G CA 0.798 46.057 45.100 0.265 0.000 0.784 108 G HN 0.305 nan 8.290 nan 0.000 0.540 109 T N -1.334 113.323 114.554 0.172 0.000 2.740 109 T HA 0.375 4.725 4.350 0.001 0.000 0.128 109 T C 2.198 176.944 174.700 0.076 0.000 0.743 109 T CA 0.831 63.002 62.100 0.119 0.000 0.737 109 T CB -0.664 68.252 68.868 0.081 0.000 2.261 109 T HN 0.914 nan 8.240 nan 0.000 0.323 110 I N 1.084 121.679 120.570 0.041 0.000 4.430 110 I HA -0.296 3.875 4.170 0.001 0.000 0.078 110 I C 1.662 177.798 176.117 0.031 0.000 0.607 110 I CA 3.200 64.512 61.300 0.020 0.000 0.902 110 I CB -2.202 35.792 38.000 -0.009 0.000 0.810 110 I HN 1.228 nan 8.210 nan 0.000 0.182 111 A N 0.967 123.817 122.820 0.050 0.000 3.003 111 A HA 0.690 5.011 4.320 0.001 0.000 0.301 111 A C 1.792 179.405 177.584 0.049 0.000 1.280 111 A CA 1.432 53.503 52.037 0.056 0.000 0.973 111 A CB -0.619 18.427 19.000 0.077 0.000 1.110 111 A HN 2.275 nan 8.150 nan 0.000 0.590 112 K N 0.011 120.438 120.400 0.044 0.000 2.228 112 K HA -0.205 4.116 4.320 0.001 0.000 0.205 112 K C 2.176 178.791 176.600 0.026 0.000 1.045 112 K CA 2.395 58.702 56.287 0.033 0.000 0.931 112 K CB -0.763 31.760 32.500 0.039 0.000 0.727 112 K HN 0.804 nan 8.250 nan 0.000 0.458 113 S N -0.626 115.095 115.700 0.035 0.000 2.324 113 S HA 0.123 4.593 4.470 0.001 0.000 0.210 113 S C 2.472 177.105 174.600 0.055 0.000 1.027 113 S CA 1.172 59.396 58.200 0.039 0.000 0.945 113 S CB -0.708 62.517 63.200 0.042 0.000 0.908 113 S HN 0.679 nan 8.310 nan 0.000 0.496 114 G N 0.382 109.232 108.800 0.083 0.000 2.564 114 G HA2 -0.118 3.842 3.960 0.001 0.000 0.217 114 G HA3 -0.118 3.842 3.960 0.001 0.000 0.217 114 G C 1.198 176.164 174.900 0.110 0.000 1.120 114 G CA 1.514 46.700 45.100 0.143 0.000 0.752 114 G HN 0.616 nan 8.290 nan 0.000 0.558 115 T N -0.561 114.025 114.554 0.053 0.000 3.031 115 T HA 0.118 4.468 4.350 0.001 0.000 0.254 115 T C 2.190 176.892 174.700 0.002 0.000 1.060 115 T CA 0.600 62.719 62.100 0.032 0.000 1.135 115 T CB 0.150 69.008 68.868 -0.016 0.000 0.896 115 T HN 0.140 nan 8.240 nan 0.000 0.472 116 K N 1.594 121.984 120.400 -0.017 0.000 1.991 116 K HA 0.090 4.411 4.320 0.001 0.000 0.207 116 K C 2.639 179.183 176.600 -0.093 0.000 1.045 116 K CA 1.158 57.418 56.287 -0.046 0.000 0.937 116 K CB -0.544 31.940 32.500 -0.026 0.000 0.720 116 K HN 0.234 nan 8.250 nan 0.000 0.438 117 A N 1.431 124.201 122.820 -0.083 0.000 1.909 117 A HA -0.271 4.050 4.320 0.001 0.000 0.221 117 A C 2.088 179.400 177.584 -0.453 0.000 1.223 117 A CA 2.211 54.148 52.037 -0.166 0.000 0.658 117 A CB -1.178 17.807 19.000 -0.025 0.000 0.831 117 A HN 0.489 nan 8.150 nan 0.000 0.462 118 F N -0.132 119.365 119.950 -0.756 0.000 2.126 118 F HA -0.129 4.398 4.527 0.001 0.000 0.299 118 F C 2.259 177.781 175.800 -0.464 0.000 1.096 118 F CA 2.105 59.549 58.000 -0.928 0.000 1.255 118 F CB -0.307 38.361 39.000 -0.553 0.000 0.997 118 F HN 0.189 nan 8.300 nan 0.000 0.479 119 M N -0.494 118.894 119.600 -0.353 0.000 2.492 119 M HA -0.075 4.406 4.480 0.001 0.000 0.262 119 M C 1.648 177.769 176.300 -0.298 0.000 1.090 119 M CA 1.015 56.098 55.300 -0.363 0.000 1.110 119 M CB -0.173 32.318 32.600 -0.182 0.000 1.407 119 M HN 0.114 nan 8.290 nan 0.000 0.470 120 E N 0.787 120.834 120.200 -0.255 0.000 2.030 120 E HA -0.011 4.340 4.350 0.001 0.000 0.189 120 E C 2.127 178.591 176.600 -0.226 0.000 0.974 120 E CA 1.116 57.401 56.400 -0.191 0.000 0.807 120 E CB -0.280 29.342 29.700 -0.131 0.000 0.771 120 E HN 0.423 nan 8.360 nan 0.000 0.451 121 A N 1.243 123.897 122.820 -0.276 0.000 2.038 121 A HA -0.285 4.036 4.320 0.001 0.000 0.224 121 A C 2.161 179.588 177.584 -0.261 0.000 1.190 121 A CA 1.600 53.493 52.037 -0.240 0.000 0.668 121 A CB -1.035 17.771 19.000 -0.324 0.000 0.820 121 A HN 0.220 nan 8.150 nan 0.000 0.474 122 L N -1.394 119.582 121.223 -0.412 0.000 2.141 122 L HA -0.125 4.216 4.340 0.001 0.000 0.209 122 L C 0.636 177.389 176.870 -0.196 0.000 1.094 122 L CA 0.538 55.156 54.840 -0.370 0.000 0.763 122 L CB -0.314 41.446 42.059 -0.497 0.000 0.908 122 L HN 0.440 nan 8.230 nan 0.000 0.437 123 Q N -0.390 119.314 119.800 -0.160 0.000 2.261 123 Q HA 0.560 4.900 4.340 0.001 0.000 0.252 123 Q C 0.320 176.279 176.000 -0.069 0.000 0.915 123 Q CA 0.457 56.204 55.803 -0.093 0.000 0.915 123 Q CB 1.351 30.042 28.738 -0.078 0.000 1.204 123 Q HN 0.218 nan 8.270 nan 0.000 0.421 124 A N 1.597 124.393 122.820 -0.039 0.000 4.294 124 A HA 0.151 4.471 4.320 0.001 0.000 0.174 124 A C 0.874 178.453 177.584 -0.009 0.000 1.262 124 A CA 0.202 52.228 52.037 -0.019 0.000 1.079 124 A CB -2.106 16.882 19.000 -0.019 0.000 0.954 124 A HN 1.607 nan 8.150 nan 0.000 0.656 125 G N -0.966 107.828 108.800 -0.011 0.000 2.385 125 G HA2 0.215 4.175 3.960 0.001 0.000 0.284 125 G HA3 0.215 4.175 3.960 0.001 0.000 0.284 125 G C 0.689 175.600 174.900 0.017 0.000 0.899 125 G CA 1.354 46.458 45.100 0.007 0.000 1.204 125 G HN 2.456 nan 8.290 nan 0.000 0.486 126 A N 0.427 123.240 122.820 -0.011 0.000 2.304 126 A HA 0.729 5.050 4.320 0.001 0.000 0.301 126 A C 0.321 177.900 177.584 -0.009 0.000 1.132 126 A CA 0.060 52.106 52.037 0.015 0.000 0.819 126 A CB 0.947 19.940 19.000 -0.011 0.000 1.094 126 A HN 0.786 nan 8.150 nan 0.000 0.492 127 D N 0.617 121.051 120.400 0.056 0.000 2.477 127 D HA 0.295 4.935 4.640 0.001 0.000 0.234 127 D C 0.700 177.024 176.300 0.041 0.000 1.048 127 D CA -0.672 53.349 54.000 0.035 0.000 0.959 127 D CB 0.793 41.680 40.800 0.145 0.000 1.408 127 D HN 0.300 nan 8.370 nan 0.000 0.496 128 I N 0.595 121.055 120.570 -0.183 0.000 2.381 128 I HA -0.324 3.846 4.170 0.001 0.000 0.255 128 I C 2.188 178.307 176.117 0.003 0.000 1.140 128 I CA 1.838 63.051 61.300 -0.146 0.000 1.404 128 I CB -0.305 37.226 38.000 -0.783 0.000 1.075 128 I HN 0.465 nan 8.210 nan 0.000 0.433 129 S N 0.215 115.941 115.700 0.044 0.000 2.507 129 S HA -0.056 4.415 4.470 0.001 0.000 0.235 129 S C 1.492 176.154 174.600 0.103 0.000 0.988 129 S CA 0.600 58.875 58.200 0.124 0.000 0.944 129 S CB -0.316 63.014 63.200 0.217 0.000 0.762 129 S HN 0.465 nan 8.310 nan 0.000 0.526 130 M N 0.669 120.380 119.600 0.185 0.000 2.637 130 M HA 0.422 4.902 4.480 0.001 0.000 0.286 130 M C 1.210 177.665 176.300 0.259 0.000 1.246 130 M CA -0.058 55.363 55.300 0.201 0.000 0.978 130 M CB -0.142 32.616 32.600 0.264 0.000 1.417 130 M HN 0.286 nan 8.290 nan 0.000 0.487 131 I N 0.399 121.012 120.570 0.072 0.000 2.394 131 I HA -0.124 4.047 4.170 0.001 0.000 0.251 131 I C 2.138 178.147 176.117 -0.179 0.000 1.136 131 I CA 1.198 62.284 61.300 -0.357 0.000 1.425 131 I CB 0.116 37.792 38.000 -0.541 0.000 1.079 131 I HN 0.428 nan 8.210 nan 0.000 0.425 132 G N -0.359 108.376 108.800 -0.109 0.000 2.471 132 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 132 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 132 G C 1.443 176.256 174.900 -0.146 0.000 1.125 132 G CA 0.306 45.344 45.100 -0.103 0.000 0.775 132 G HN 0.465 nan 8.290 nan 0.000 0.548 133 Q N -0.866 118.785 119.800 -0.248 0.000 2.364 133 Q HA 0.019 4.360 4.340 0.001 0.000 0.207 133 Q C 0.989 176.561 176.000 -0.713 0.000 0.970 133 Q CA 0.691 56.183 55.803 -0.518 0.000 0.888 133 Q CB -0.061 28.263 28.738 -0.689 0.000 0.951 133 Q HN 0.649 nan 8.270 nan 0.000 0.469 134 F N -1.595 118.330 119.950 -0.042 0.000 2.661 134 F HA 0.350 4.878 4.527 0.001 0.000 0.306 134 F C 1.189 176.967 175.800 -0.037 0.000 1.094 134 F CA 0.128 58.116 58.000 -0.020 0.000 1.254 134 F CB 0.951 39.963 39.000 0.019 0.000 1.040 134 F HN -0.010 nan 8.300 nan 0.000 0.562 135 G N 1.076 109.901 108.800 0.041 0.000 2.160 135 G HA2 -0.236 3.724 3.960 0.001 0.000 0.244 135 G HA3 -0.236 3.724 3.960 0.001 0.000 0.244 135 G C 0.419 175.351 174.900 0.054 0.000 1.022 135 G CA 0.480 45.595 45.100 0.024 0.000 0.741 135 G HN 0.682 nan 8.290 nan 0.000 0.508 136 V N -3.148 116.795 119.914 0.049 0.000 3.111 136 V HA 0.675 4.796 4.120 0.001 0.000 0.343 136 V C 1.924 178.073 176.094 0.093 0.000 1.417 136 V CA 0.956 63.339 62.300 0.138 0.000 1.142 136 V CB 0.016 31.928 31.823 0.150 0.000 1.114 136 V HN 0.874 nan 8.190 nan 0.000 0.520 137 G N 1.140 109.938 108.800 -0.004 0.000 2.475 137 G HA2 -0.334 3.627 3.960 0.001 0.000 0.220 137 G HA3 -0.334 3.627 3.960 0.001 0.000 0.220 137 G C 1.174 176.063 174.900 -0.019 0.000 1.125 137 G CA 1.462 46.537 45.100 -0.041 0.000 0.755 137 G HN 0.679 nan 8.290 nan 0.000 0.565 138 F N 0.914 120.760 119.950 -0.174 0.000 2.154 138 F HA -0.174 4.353 4.527 0.001 0.000 0.301 138 F C 2.280 177.933 175.800 -0.244 0.000 1.087 138 F CA 1.339 59.170 58.000 -0.281 0.000 1.274 138 F CB -0.260 38.452 39.000 -0.479 0.000 1.009 138 F HN 0.229 nan 8.300 nan 0.000 0.485 139 Y N 0.828 121.081 120.300 -0.078 0.000 2.497 139 Y HA -0.149 4.402 4.550 0.001 0.000 0.292 139 Y C 2.844 178.695 175.900 -0.082 0.000 1.137 139 Y CA 1.005 59.054 58.100 -0.084 0.000 1.285 139 Y CB -1.229 37.246 38.460 0.025 0.000 0.991 139 Y HN 0.248 nan 8.280 nan 0.000 0.556 140 S N -0.116 115.567 115.700 -0.028 0.000 2.440 140 S HA -0.243 4.227 4.470 0.001 0.000 0.238 140 S C 2.232 176.770 174.600 -0.103 0.000 1.010 140 S CA 0.701 58.887 58.200 -0.023 0.000 0.972 140 S CB -0.696 62.501 63.200 -0.005 0.000 0.774 140 S HN 0.414 nan 8.310 nan 0.000 0.501 141 A N 0.719 123.358 122.820 -0.302 0.000 2.032 141 A HA -0.053 4.268 4.320 0.001 0.000 0.221 141 A C 1.801 179.068 177.584 -0.527 0.000 1.165 141 A CA 1.335 53.082 52.037 -0.484 0.000 0.645 141 A CB -1.093 17.478 19.000 -0.715 0.000 0.807 141 A HN 0.661 nan 8.150 nan 0.000 0.453 142 Y N -0.000 120.172 120.300 -0.213 0.000 2.509 142 Y HA -0.020 4.530 4.550 0.001 0.000 0.293 142 Y C 1.952 177.788 175.900 -0.106 0.000 1.133 142 Y CA 0.734 58.759 58.100 -0.124 0.000 1.283 142 Y CB -0.485 37.944 38.460 -0.052 0.000 1.001 142 Y HN 0.223 nan 8.280 nan 0.000 0.555 143 L N -0.613 120.595 121.223 -0.025 0.000 2.081 143 L HA -0.218 4.123 4.340 0.001 0.000 0.212 143 L C 2.032 178.820 176.870 -0.136 0.000 1.080 143 L CA 1.649 56.465 54.840 -0.039 0.000 0.754 143 L CB -0.673 41.386 42.059 0.000 0.000 0.893 143 L HN 0.300 nan 8.230 nan 0.000 0.433 144 V N -4.978 114.735 119.914 -0.335 0.000 3.612 144 V HA 0.481 4.602 4.120 0.001 0.000 0.268 144 V C 0.757 176.687 176.094 -0.273 0.000 1.365 144 V CA 0.053 62.132 62.300 -0.369 0.000 1.044 144 V CB -0.009 31.363 31.823 -0.752 0.000 0.820 144 V HN 0.134 nan 8.190 nan 0.000 0.444 145 A N 1.581 124.226 122.820 -0.291 0.000 2.330 145 A HA 0.634 4.955 4.320 0.001 0.000 0.327 145 A C 0.965 178.514 177.584 -0.059 0.000 1.155 145 A CA 0.107 52.019 52.037 -0.207 0.000 0.803 145 A CB 1.044 19.842 19.000 -0.336 0.000 1.208 145 A HN 0.517 nan 8.150 nan 0.000 0.477 146 E N 1.623 121.838 120.200 0.025 0.000 2.358 146 E HA -0.008 4.343 4.350 0.001 0.000 0.195 146 E C 0.357 177.040 176.600 0.139 0.000 1.010 146 E CA 0.848 57.304 56.400 0.093 0.000 0.856 146 E CB 0.157 29.898 29.700 0.067 0.000 0.795 146 E HN 0.478 nan 8.360 nan 0.000 0.504 147 K N 0.450 120.911 120.400 0.102 0.000 2.543 147 K HA 0.386 4.706 4.320 0.001 0.000 0.255 147 K C -1.942 174.746 176.600 0.147 0.000 0.934 147 K CA -0.683 55.681 56.287 0.128 0.000 0.810 147 K CB 2.634 35.103 32.500 -0.052 0.000 1.315 147 K HN -0.049 nan 8.250 nan 0.000 0.433 148 V N 2.437 122.471 119.914 0.199 0.000 2.540 148 V HA 0.492 4.613 4.120 0.001 0.000 0.302 148 V C -0.708 175.639 176.094 0.422 0.000 1.035 148 V CA -0.650 61.792 62.300 0.237 0.000 0.873 148 V CB 2.025 33.937 31.823 0.148 0.000 0.992 148 V HN 0.864 nan 8.190 nan 0.000 0.428 149 T N 3.823 118.614 114.554 0.396 0.000 2.807 149 T HA 0.580 4.931 4.350 0.001 0.000 0.279 149 T C -0.550 174.372 174.700 0.369 0.000 0.993 149 T CA -0.391 61.946 62.100 0.395 0.000 0.970 149 T CB 1.642 70.705 68.868 0.325 0.000 0.950 149 T HN 0.354 nan 8.240 nan 0.000 0.441 150 V N 5.220 125.401 119.914 0.445 0.000 2.334 150 V HA 0.426 4.547 4.120 0.001 0.000 0.281 150 V C -0.289 175.926 176.094 0.201 0.000 1.016 150 V CA -0.893 61.554 62.300 0.244 0.000 0.832 150 V CB 1.098 32.970 31.823 0.082 0.000 0.999 150 V HN 0.743 nan 8.190 nan 0.000 0.439 151 I N 4.025 124.673 120.570 0.129 0.000 2.321 151 I HA 0.448 4.619 4.170 0.001 0.000 0.291 151 I C 0.294 176.455 176.117 0.073 0.000 0.998 151 I CA 0.314 61.681 61.300 0.112 0.000 1.227 151 I CB 1.361 39.411 38.000 0.084 0.000 1.368 151 I HN 0.579 nan 8.210 nan 0.000 0.466 152 T N 5.967 120.578 114.554 0.094 0.000 2.900 152 T HA 0.569 4.919 4.350 0.001 0.000 0.295 152 T C -0.843 173.913 174.700 0.094 0.000 1.044 152 T CA -0.659 61.484 62.100 0.071 0.000 0.995 152 T CB 1.782 70.684 68.868 0.057 0.000 1.072 152 T HN 0.604 nan 8.240 nan 0.000 0.473 153 K N 2.774 123.214 120.400 0.068 0.000 2.601 153 K HA 0.409 4.730 4.320 0.001 0.000 0.249 153 K C -1.376 175.275 176.600 0.085 0.000 0.966 153 K CA -0.752 55.577 56.287 0.069 0.000 0.827 153 K CB 0.795 33.309 32.500 0.023 0.000 1.178 153 K HN 0.686 nan 8.250 nan 0.000 0.437 154 H N 3.107 122.201 119.070 0.039 0.000 2.525 154 H HA 0.347 4.904 4.556 0.001 0.000 0.340 154 H C 0.180 175.523 175.328 0.025 0.000 1.168 154 H CA -0.290 55.775 56.048 0.030 0.000 1.247 154 H CB 1.695 31.482 29.762 0.041 0.000 1.568 154 H HN 0.700 nan 8.280 nan 0.000 0.536 155 N N 1.648 120.316 118.700 -0.053 0.000 2.069 155 N HA -0.170 4.570 4.740 0.001 0.000 0.191 155 N C 1.031 176.709 175.510 0.281 0.000 1.031 155 N CA 1.207 54.320 53.050 0.106 0.000 0.852 155 N CB -0.173 38.303 38.487 -0.018 0.000 1.018 155 N HN 0.622 nan 8.380 nan 0.000 0.423 156 D N 0.271 120.988 120.400 0.529 0.000 2.149 156 D HA -0.113 4.528 4.640 0.001 0.000 0.194 156 D C 0.620 176.991 176.300 0.119 0.000 1.001 156 D CA 1.357 55.461 54.000 0.173 0.000 0.849 156 D CB -0.050 40.726 40.800 -0.040 0.000 0.939 156 D HN 0.319 nan 8.370 nan 0.000 0.449 157 D N -1.237 119.253 120.400 0.149 0.000 2.727 157 D HA 0.147 4.788 4.640 0.001 0.000 0.264 157 D C -0.023 176.324 176.300 0.077 0.000 1.101 157 D CA -0.524 53.556 54.000 0.134 0.000 1.122 157 D CB 1.256 42.179 40.800 0.205 0.000 1.390 157 D HN -0.348 nan 8.370 nan 0.000 0.606 158 E N 0.021 120.231 120.200 0.016 0.000 2.585 158 E HA 0.068 4.419 4.350 0.001 0.000 0.256 158 E C -0.302 176.065 176.600 -0.388 0.000 1.383 158 E CA 0.003 56.246 56.400 -0.262 0.000 1.029 158 E CB 0.095 29.458 29.700 -0.562 0.000 1.044 158 E HN 0.345 nan 8.360 nan 0.000 0.595 159 Q N 0.574 120.097 119.800 -0.462 0.000 2.325 159 Q HA 0.300 4.641 4.340 0.001 0.000 0.262 159 Q C -1.556 174.171 176.000 -0.455 0.000 0.968 159 Q CA -0.351 55.269 55.803 -0.306 0.000 0.877 159 Q CB 0.442 29.104 28.738 -0.127 0.000 1.253 159 Q HN 0.337 nan 8.270 nan 0.000 0.448 160 Y N 1.186 121.527 120.300 0.067 0.000 2.468 160 Y HA 0.687 5.238 4.550 0.001 0.000 0.342 160 Y C -0.181 175.786 175.900 0.112 0.000 1.021 160 Y CA -1.127 57.026 58.100 0.090 0.000 1.079 160 Y CB 2.170 40.689 38.460 0.099 0.000 1.226 160 Y HN 0.689 nan 8.280 nan 0.000 0.460 161 A N 2.531 125.531 122.820 0.300 0.000 2.258 161 A HA 0.440 4.760 4.320 0.001 0.000 0.316 161 A C -1.493 176.284 177.584 0.322 0.000 1.279 161 A CA -0.533 51.660 52.037 0.260 0.000 0.876 161 A CB 0.026 19.137 19.000 0.185 0.000 1.170 161 A HN 0.866 nan 8.150 nan 0.000 0.520 162 W N 2.174 123.555 121.300 0.135 0.000 2.381 162 W HA 0.620 5.281 4.660 0.001 0.000 0.329 162 W C -0.038 176.584 176.519 0.172 0.000 1.157 162 W CA -0.082 57.346 57.345 0.138 0.000 1.240 162 W CB 0.810 30.286 29.460 0.028 0.000 1.199 162 W HN 0.724 nan 8.180 nan 0.000 0.579 163 E N 3.088 123.049 120.200 -0.399 0.000 2.372 163 E HA 0.467 4.818 4.350 0.001 0.000 0.279 163 E C -1.808 174.410 176.600 -0.638 0.000 0.946 163 E CA -0.645 55.561 56.400 -0.324 0.000 0.769 163 E CB 2.074 31.733 29.700 -0.070 0.000 1.230 163 E HN 0.265 nan 8.360 nan 0.000 0.442 164 S N 1.254 116.789 115.700 -0.274 0.000 2.560 164 S HA 0.273 4.743 4.470 0.001 0.000 0.283 164 S C -1.147 173.613 174.600 0.267 0.000 1.141 164 S CA -0.523 57.658 58.200 -0.031 0.000 0.902 164 S CB 1.387 64.601 63.200 0.024 0.000 1.104 164 S HN 0.330 nan 8.310 nan 0.000 0.454 165 S N 2.960 118.777 115.700 0.194 0.000 2.537 165 S HA 0.664 5.134 4.470 0.001 0.000 0.246 165 S C 0.809 175.502 174.600 0.154 0.000 1.036 165 S CA 0.163 58.500 58.200 0.228 0.000 1.041 165 S CB -0.198 63.070 63.200 0.112 0.000 0.799 165 S HN 1.750 nan 8.310 nan 0.000 0.456 166 A N 1.223 124.114 122.820 0.118 0.000 5.818 166 A HA 0.184 4.504 4.320 0.001 0.000 0.265 166 A C 1.298 178.933 177.584 0.085 0.000 2.155 166 A CA 0.353 52.376 52.037 -0.024 0.000 0.711 166 A CB -1.786 17.078 19.000 -0.226 0.000 1.085 166 A HN 1.874 nan 8.150 nan 0.000 0.357 167 G N -2.212 106.605 108.800 0.028 0.000 2.153 167 G HA2 0.343 4.304 3.960 0.001 0.000 0.252 167 G HA3 0.343 4.304 3.960 0.001 0.000 0.252 167 G C 1.371 176.330 174.900 0.100 0.000 0.994 167 G CA 1.073 46.205 45.100 0.053 0.000 0.698 167 G HN 3.195 nan 8.290 nan 0.000 0.521 168 G N -2.206 106.707 108.800 0.188 0.000 2.284 168 G HA2 0.188 4.148 3.960 0.001 0.000 0.216 168 G HA3 0.188 4.148 3.960 0.001 0.000 0.216 168 G C 0.618 175.759 174.900 0.402 0.000 1.009 168 G CA 1.192 46.445 45.100 0.255 0.000 0.625 168 G HN 2.492 nan 8.290 nan 0.000 0.501 169 S N -0.092 115.786 115.700 0.297 0.000 2.632 169 S HA 0.919 5.390 4.470 0.001 0.000 0.289 169 S C -0.608 173.971 174.600 -0.036 0.000 1.115 169 S CA -0.232 57.969 58.200 0.001 0.000 0.889 169 S CB 2.563 65.705 63.200 -0.097 0.000 1.116 169 S HN 1.710 nan 8.310 nan 0.000 0.486 170 F N -1.123 118.580 119.950 -0.411 0.000 2.650 170 F HA 0.898 5.426 4.527 0.001 0.000 0.320 170 F C -0.550 175.072 175.800 -0.298 0.000 1.091 170 F CA -0.726 56.981 58.000 -0.489 0.000 0.962 170 F CB 1.353 39.835 39.000 -0.863 0.000 1.363 170 F HN 0.796 nan 8.300 nan 0.000 0.482 171 T N -0.377 114.090 114.554 -0.145 0.000 2.863 171 T HA 0.779 5.130 4.350 0.001 0.000 0.285 171 T C -1.392 173.376 174.700 0.113 0.000 1.009 171 T CA -0.762 61.321 62.100 -0.029 0.000 0.989 171 T CB 1.523 70.356 68.868 -0.059 0.000 1.004 171 T HN 0.714 nan 8.240 nan 0.000 0.455 172 V N 3.519 123.602 119.914 0.282 0.000 2.495 172 V HA 0.751 4.872 4.120 0.001 0.000 0.298 172 V C 0.114 176.346 176.094 0.229 0.000 1.031 172 V CA -0.976 61.502 62.300 0.296 0.000 0.871 172 V CB 1.523 33.557 31.823 0.351 0.000 0.988 172 V HN 1.124 nan 8.190 nan 0.000 0.432 173 R N 1.471 122.108 120.500 0.228 0.000 2.837 173 R HA 0.711 5.051 4.340 0.001 0.000 0.271 173 R C -0.459 176.018 176.300 0.295 0.000 0.993 173 R CA -0.636 55.586 56.100 0.204 0.000 0.931 173 R CB 1.770 32.145 30.300 0.126 0.000 1.206 173 R HN 0.635 nan 8.270 nan 0.000 0.474 174 T N -0.981 113.724 114.554 0.252 0.000 2.901 174 T HA 0.050 4.400 4.350 0.001 0.000 0.301 174 T C -0.053 174.671 174.700 0.041 0.000 1.012 174 T CA -0.559 61.615 62.100 0.123 0.000 1.135 174 T CB 0.907 69.774 68.868 -0.002 0.000 0.936 174 T HN 0.595 nan 8.240 nan 0.000 0.539 175 D N 2.310 122.700 120.400 -0.017 0.000 2.339 175 D HA 0.167 4.808 4.640 0.001 0.000 0.256 175 D C 1.369 177.665 176.300 -0.007 0.000 1.214 175 D CA -0.171 53.837 54.000 0.015 0.000 0.877 175 D CB 0.874 41.687 40.800 0.023 0.000 1.111 175 D HN 0.719 nan 8.370 nan 0.000 0.478 176 T N 0.592 115.155 114.554 0.014 0.000 3.188 176 T HA 0.343 4.694 4.350 0.001 0.000 0.250 176 T C 1.030 175.738 174.700 0.013 0.000 1.077 176 T CA -0.242 61.864 62.100 0.009 0.000 0.967 176 T CB 0.194 69.072 68.868 0.016 0.000 1.006 176 T HN 0.255 nan 8.240 nan 0.000 0.552 177 G N 0.712 109.522 108.800 0.017 0.000 2.773 177 G HA2 0.439 4.400 3.960 0.001 0.000 0.186 177 G HA3 0.439 4.400 3.960 0.001 0.000 0.186 177 G C -0.649 174.261 174.900 0.017 0.000 1.411 177 G CA -0.775 44.339 45.100 0.023 0.000 1.054 177 G HN 0.267 nan 8.290 nan 0.000 0.579 178 E N 1.794 122.007 120.200 0.021 0.000 2.406 178 E HA 0.215 4.565 4.350 0.001 0.000 0.247 178 E C -1.908 174.700 176.600 0.014 0.000 1.160 178 E CA -1.230 55.181 56.400 0.020 0.000 0.950 178 E CB 0.066 29.781 29.700 0.026 0.000 0.993 178 E HN -0.011 nan 8.360 nan 0.000 0.472 179 P HA -0.115 nan 4.420 nan 0.000 0.269 179 P C -0.154 177.151 177.300 0.009 0.000 1.185 179 P CA 0.761 63.862 63.100 0.001 0.000 0.769 179 P CB 0.271 31.971 31.700 0.000 0.000 0.809 180 M N 0.662 120.267 119.600 0.007 0.000 4.816 180 M HA 0.392 4.873 4.480 0.001 0.000 0.560 180 M C 0.621 176.928 176.300 0.012 0.000 2.256 180 M CA 0.113 55.422 55.300 0.015 0.000 0.410 180 M CB 0.313 32.923 32.600 0.016 0.000 1.476 180 M HN 0.552 nan 8.290 nan 0.000 0.613 181 G N 2.517 111.323 108.800 0.010 0.000 4.982 181 G HA2 -0.356 3.605 3.960 0.001 0.000 0.351 181 G HA3 -0.356 3.605 3.960 0.001 0.000 0.351 181 G C 0.130 175.028 174.900 -0.004 0.000 1.462 181 G CA 1.108 46.212 45.100 0.006 0.000 1.248 181 G HN 0.919 nan 8.290 nan 0.000 0.842 182 R N -0.597 119.899 120.500 -0.006 0.000 3.329 182 R HA 0.528 4.869 4.340 0.001 0.000 0.251 182 R C -0.024 176.258 176.300 -0.029 0.000 1.023 182 R CA 0.683 56.767 56.100 -0.027 0.000 1.009 182 R CB 0.267 30.535 30.300 -0.053 0.000 1.250 182 R HN 2.526 nan 8.270 nan 0.000 0.518 183 G N 0.842 109.618 108.800 -0.040 0.000 2.318 183 G HA2 0.024 3.984 3.960 0.001 0.000 0.367 183 G HA3 0.024 3.984 3.960 0.001 0.000 0.367 183 G C -1.525 173.357 174.900 -0.030 0.000 1.260 183 G CA -0.328 44.745 45.100 -0.044 0.000 1.055 183 G HN 0.617 nan 8.290 nan 0.000 0.484 184 T N 0.687 115.215 114.554 -0.043 0.000 2.971 184 T HA 0.631 4.981 4.350 0.001 0.000 0.304 184 T C -0.618 174.059 174.700 -0.038 0.000 1.038 184 T CA -0.639 61.437 62.100 -0.039 0.000 1.007 184 T CB 1.953 70.780 68.868 -0.068 0.000 1.055 184 T HN 0.605 nan 8.240 nan 0.000 0.451 185 K N 1.989 122.380 120.400 -0.015 0.000 2.307 185 K HA 0.636 4.956 4.320 0.001 0.000 0.263 185 K C -0.914 175.695 176.600 0.014 0.000 0.973 185 K CA -0.669 55.607 56.287 -0.017 0.000 0.846 185 K CB 1.650 34.146 32.500 -0.007 0.000 1.100 185 K HN 0.313 nan 8.250 nan 0.000 0.438 186 V N 5.725 125.644 119.914 0.009 0.000 2.333 186 V HA 0.317 4.438 4.120 0.001 0.000 0.274 186 V C -0.061 176.041 176.094 0.014 0.000 1.028 186 V CA -0.680 61.654 62.300 0.056 0.000 0.851 186 V CB 0.575 32.446 31.823 0.079 0.000 1.000 186 V HN 0.650 nan 8.190 nan 0.000 0.456 187 I N 6.320 126.908 120.570 0.030 0.000 2.297 187 I HA 0.341 4.512 4.170 0.001 0.000 0.291 187 I C -0.302 175.757 176.117 -0.097 0.000 1.033 187 I CA -0.267 60.995 61.300 -0.063 0.000 1.253 187 I CB 0.983 38.946 38.000 -0.062 0.000 1.396 187 I HN 0.379 nan 8.210 nan 0.000 0.476 188 L N 6.407 127.532 121.223 -0.164 0.000 2.260 188 L HA 0.317 4.657 4.340 0.001 0.000 0.289 188 L C 0.221 176.954 176.870 -0.229 0.000 1.057 188 L CA -0.525 54.209 54.840 -0.176 0.000 0.811 188 L CB 0.106 42.029 42.059 -0.226 0.000 1.184 188 L HN 0.505 nan 8.230 nan 0.000 0.429 189 H N 5.405 124.431 119.070 -0.073 0.000 3.004 189 H HA 0.244 4.801 4.556 0.001 0.000 0.267 189 H C -0.043 175.244 175.328 -0.067 0.000 1.165 189 H CA -0.422 55.599 56.048 -0.044 0.000 1.450 189 H CB 0.683 30.439 29.762 -0.011 0.000 1.488 189 H HN 0.445 nan 8.280 nan 0.000 0.478 190 L N 3.086 124.311 121.223 0.004 0.000 2.439 190 L HA 0.070 4.411 4.340 0.001 0.000 0.269 190 L C 1.021 177.894 176.870 0.004 0.000 1.179 190 L CA -0.087 54.732 54.840 -0.034 0.000 0.828 190 L CB 0.611 42.660 42.059 -0.018 0.000 1.106 190 L HN 0.415 nan 8.230 nan 0.000 0.467 191 K N 1.523 121.915 120.400 -0.013 0.000 2.380 191 K HA -0.087 4.234 4.320 0.001 0.000 0.267 191 K C 0.954 177.570 176.600 0.027 0.000 0.990 191 K CA 0.103 56.400 56.287 0.015 0.000 0.946 191 K CB 0.576 33.085 32.500 0.015 0.000 0.937 191 K HN 0.549 nan 8.250 nan 0.000 0.491 192 E N 1.588 121.807 120.200 0.031 0.000 2.265 192 E HA -0.202 4.148 4.350 0.001 0.000 0.196 192 E C 0.419 177.036 176.600 0.028 0.000 0.996 192 E CA 1.501 57.919 56.400 0.030 0.000 0.832 192 E CB 0.206 29.923 29.700 0.029 0.000 0.756 192 E HN 0.564 nan 8.360 nan 0.000 0.491 193 D N -0.601 119.818 120.400 0.032 0.000 2.463 193 D HA -0.027 4.614 4.640 0.001 0.000 0.224 193 D C 0.320 176.644 176.300 0.041 0.000 1.174 193 D CA -0.054 53.964 54.000 0.031 0.000 0.829 193 D CB 0.372 41.192 40.800 0.034 0.000 0.993 193 D HN 0.120 nan 8.370 nan 0.000 0.497 194 Q N 0.497 120.333 119.800 0.059 0.000 2.135 194 Q HA 0.076 4.416 4.340 0.001 0.000 0.231 194 Q C 1.202 177.275 176.000 0.122 0.000 0.817 194 Q CA 0.168 56.049 55.803 0.129 0.000 1.073 194 Q CB 0.842 29.685 28.738 0.175 0.000 1.176 194 Q HN 0.404 nan 8.270 nan 0.000 0.478 195 T N -2.202 112.376 114.554 0.039 0.000 3.098 195 T HA -0.134 4.217 4.350 0.001 0.000 0.266 195 T C 1.460 176.139 174.700 -0.035 0.000 1.145 195 T CA 0.993 63.106 62.100 0.021 0.000 1.092 195 T CB -0.062 68.813 68.868 0.011 0.000 0.908 195 T HN 0.504 nan 8.240 nan 0.000 0.526 196 E N 0.167 120.285 120.200 -0.136 0.000 2.331 196 E HA -0.222 4.129 4.350 0.001 0.000 0.199 196 E C 0.902 177.311 176.600 -0.318 0.000 1.008 196 E CA 0.969 57.206 56.400 -0.271 0.000 0.843 196 E CB -0.632 28.817 29.700 -0.417 0.000 0.761 196 E HN 0.706 nan 8.360 nan 0.000 0.507 197 Y N 0.517 120.842 120.300 0.042 0.000 2.490 197 Y HA 0.221 4.771 4.550 0.001 0.000 0.281 197 Y C 1.735 177.670 175.900 0.059 0.000 1.174 197 Y CA 0.133 58.285 58.100 0.086 0.000 1.295 197 Y CB 0.301 38.856 38.460 0.158 0.000 1.062 197 Y HN 0.027 nan 8.280 nan 0.000 0.522 198 L N -0.231 121.056 121.223 0.107 0.000 2.554 198 L HA 0.031 4.371 4.340 0.001 0.000 0.226 198 L C 0.340 177.234 176.870 0.039 0.000 1.137 198 L CA 0.649 55.528 54.840 0.064 0.000 0.863 198 L CB -0.019 42.061 42.059 0.036 0.000 0.985 198 L HN 0.149 nan 8.230 nan 0.000 0.451 199 E N 0.222 120.434 120.200 0.019 0.000 2.191 199 E HA 0.029 4.379 4.350 0.001 0.000 0.278 199 E C 0.443 177.050 176.600 0.012 0.000 0.972 199 E CA -0.204 56.197 56.400 0.002 0.000 0.804 199 E CB 1.808 31.490 29.700 -0.030 0.000 1.110 199 E HN 0.073 nan 8.360 nan 0.000 0.394 200 E N 3.912 124.121 120.200 0.015 0.000 2.058 200 E HA -0.262 4.088 4.350 0.001 0.000 0.194 200 E C 1.823 178.430 176.600 0.011 0.000 0.997 200 E CA 1.544 57.956 56.400 0.021 0.000 0.801 200 E CB 0.185 29.898 29.700 0.022 0.000 0.746 200 E HN 0.484 nan 8.360 nan 0.000 0.450 201 R N 0.017 120.517 120.500 -0.001 0.000 2.092 201 R HA -0.084 4.257 4.340 0.001 0.000 0.231 201 R C 2.381 178.673 176.300 -0.012 0.000 1.119 201 R CA 1.168 57.263 56.100 -0.009 0.000 0.970 201 R CB -0.460 29.831 30.300 -0.015 0.000 0.864 201 R HN -0.043 nan 8.270 nan 0.000 0.440 202 R N 1.816 122.305 120.500 -0.018 0.000 2.073 202 R HA -0.002 4.339 4.340 0.001 0.000 0.234 202 R C 2.102 178.416 176.300 0.023 0.000 1.134 202 R CA 1.662 57.746 56.100 -0.026 0.000 0.952 202 R CB -0.649 29.598 30.300 -0.088 0.000 0.850 202 R HN 0.382 nan 8.270 nan 0.000 0.433 203 I N 0.315 120.910 120.570 0.042 0.000 2.179 203 I HA -0.257 3.914 4.170 0.001 0.000 0.242 203 I C 2.294 178.424 176.117 0.023 0.000 1.088 203 I CA 1.496 62.833 61.300 0.060 0.000 1.357 203 I CB -0.318 37.720 38.000 0.065 0.000 1.051 203 I HN 0.140 nan 8.210 nan 0.000 0.409 204 K N 0.710 121.115 120.400 0.009 0.000 2.009 204 K HA -0.277 4.044 4.320 0.001 0.000 0.210 204 K C 2.139 178.723 176.600 -0.026 0.000 1.049 204 K CA 1.995 58.276 56.287 -0.009 0.000 0.929 204 K CB -0.247 32.248 32.500 -0.009 0.000 0.714 204 K HN 0.337 nan 8.250 nan 0.000 0.440 205 E N 0.930 121.116 120.200 -0.024 0.000 2.070 205 E HA -0.250 4.101 4.350 0.001 0.000 0.197 205 E C 1.895 178.465 176.600 -0.050 0.000 1.004 205 E CA 1.604 57.979 56.400 -0.041 0.000 0.805 205 E CB -0.112 29.568 29.700 -0.033 0.000 0.744 205 E HN 0.314 nan 8.360 nan 0.000 0.451 206 I N 0.492 121.057 120.570 -0.008 0.000 2.286 206 I HA -0.212 3.958 4.170 0.001 0.000 0.245 206 I C 2.489 178.592 176.117 -0.024 0.000 1.104 206 I CA 0.484 61.791 61.300 0.011 0.000 1.397 206 I CB -0.126 37.918 38.000 0.075 0.000 1.072 206 I HN 0.037 nan 8.210 nan 0.000 0.417 207 V N 1.449 121.341 119.914 -0.036 0.000 2.287 207 V HA -0.336 3.784 4.120 0.001 0.000 0.248 207 V C 2.555 178.594 176.094 -0.092 0.000 1.053 207 V CA 2.289 64.557 62.300 -0.053 0.000 1.027 207 V CB -0.741 31.056 31.823 -0.043 0.000 0.646 207 V HN 0.475 nan 8.190 nan 0.000 0.447 208 K N 0.369 120.707 120.400 -0.104 0.000 2.148 208 K HA -0.204 4.116 4.320 0.001 0.000 0.204 208 K C 2.267 178.750 176.600 -0.194 0.000 1.050 208 K CA 1.616 57.815 56.287 -0.146 0.000 0.942 208 K CB -0.152 32.278 32.500 -0.116 0.000 0.724 208 K HN 0.393 nan 8.250 nan 0.000 0.446 209 K N -0.562 119.713 120.400 -0.209 0.000 2.062 209 K HA -0.129 4.192 4.320 0.001 0.000 0.205 209 K C 1.228 177.604 176.600 -0.372 0.000 1.051 209 K CA 1.168 57.257 56.287 -0.331 0.000 0.941 209 K CB 0.102 32.317 32.500 -0.475 0.000 0.719 209 K HN 0.352 nan 8.250 nan 0.000 0.440 210 H N -1.531 117.485 119.070 -0.090 0.000 2.874 210 H HA 0.250 4.807 4.556 0.002 0.000 0.264 210 H C 0.177 175.457 175.328 -0.079 0.000 1.007 210 H CA 0.186 56.190 56.048 -0.074 0.000 1.207 210 H CB 1.289 31.006 29.762 -0.076 0.000 1.487 210 H HN 0.016 nan 8.280 nan 0.000 0.505 211 S N 0.887 116.577 115.700 -0.016 0.000 3.025 211 S HA 0.031 4.502 4.470 0.001 0.000 0.251 211 S C 1.292 175.826 174.600 -0.111 0.000 0.954 211 S CA -0.303 57.879 58.200 -0.030 0.000 1.092 211 S CB 0.677 63.865 63.200 -0.020 0.000 1.079 211 S HN 0.412 nan 8.310 nan 0.000 0.543 212 Q N 0.145 119.783 119.800 -0.270 0.000 2.436 212 Q HA 0.147 4.488 4.340 0.001 0.000 0.209 212 Q C -0.053 175.623 176.000 -0.540 0.000 0.965 212 Q CA 1.240 56.742 55.803 -0.502 0.000 0.910 212 Q CB -0.419 27.851 28.738 -0.781 0.000 0.980 212 Q HN 0.452 nan 8.270 nan 0.000 0.491 213 F N 0.517 120.467 119.950 0.000 0.000 2.881 213 F HA 0.363 4.888 4.527 -0.003 0.000 0.343 213 F C -0.213 175.582 175.800 -0.009 0.000 1.233 213 F CA -1.652 56.343 58.000 -0.008 0.000 1.262 213 F CB 0.521 39.514 39.000 -0.011 0.000 0.980 213 F HN -0.006 nan 8.300 nan 0.000 0.506 214 I N 0.596 121.244 120.570 0.130 0.000 2.634 214 I HA 0.102 4.272 4.170 0.001 0.000 0.284 214 I C 1.817 177.966 176.117 0.053 0.000 1.124 214 I CA 0.172 61.535 61.300 0.104 0.000 1.417 214 I CB 0.904 38.967 38.000 0.106 0.000 1.396 214 I HN 0.367 nan 8.210 nan 0.000 0.571 215 G N 6.227 114.998 108.800 -0.048 0.000 2.708 215 G HA2 -0.141 3.819 3.960 0.001 0.000 0.210 215 G HA3 -0.141 3.819 3.960 0.001 0.000 0.210 215 G C -0.022 174.551 174.900 -0.544 0.000 1.141 215 G CA 0.542 45.434 45.100 -0.346 0.000 0.788 215 G HN 0.521 nan 8.290 nan 0.000 0.531 216 Y N -0.894 119.436 120.300 0.050 0.000 2.524 216 Y HA 0.426 4.977 4.550 0.002 0.000 0.347 216 Y C -2.209 173.730 175.900 0.064 0.000 1.005 216 Y CA -2.715 55.419 58.100 0.057 0.000 1.025 216 Y CB 1.756 40.251 38.460 0.058 0.000 1.275 216 Y HN -0.183 nan 8.280 nan 0.000 0.460 217 P HA 0.226 nan 4.420 nan 0.000 0.268 217 P C -0.699 176.698 177.300 0.161 0.000 1.205 217 P CA 0.329 63.532 63.100 0.171 0.000 0.771 217 P CB 0.838 32.640 31.700 0.170 0.000 0.858 218 I N 2.000 122.634 120.570 0.106 0.000 2.382 218 I HA 0.218 4.389 4.170 0.001 0.000 0.286 218 I C 0.017 176.180 176.117 0.076 0.000 1.002 218 I CA -0.285 61.055 61.300 0.068 0.000 1.135 218 I CB 1.740 39.763 38.000 0.039 0.000 1.288 218 I HN 0.130 nan 8.210 nan 0.000 0.448 219 T N 6.961 121.571 114.554 0.093 0.000 2.779 219 T HA 0.391 4.742 4.350 0.001 0.000 0.280 219 T C -0.481 174.329 174.700 0.185 0.000 0.987 219 T CA -0.392 61.806 62.100 0.163 0.000 0.966 219 T CB 1.506 70.534 68.868 0.267 0.000 0.933 219 T HN 0.266 nan 8.240 nan 0.000 0.442 220 L N 5.116 126.436 121.223 0.162 0.000 2.260 220 L HA 0.567 4.908 4.340 0.001 0.000 0.289 220 L C -0.983 176.065 176.870 0.297 0.000 1.057 220 L CA -0.406 54.529 54.840 0.160 0.000 0.811 220 L CB -0.401 41.707 42.059 0.081 0.000 1.184 220 L HN 0.375 nan 8.230 nan 0.000 0.429 221 F N 4.487 124.435 119.950 -0.002 0.000 2.450 221 F HA 0.412 4.939 4.527 0.001 0.000 0.339 221 F C 0.656 176.458 175.800 0.003 0.000 1.146 221 F CA -0.476 57.525 58.000 0.001 0.000 1.267 221 F CB 0.933 39.932 39.000 -0.002 0.000 1.178 221 F HN 0.431 nan 8.300 nan 0.000 0.585 222 V N -0.804 119.200 119.914 0.151 0.000 2.850 222 V HA 0.606 4.727 4.120 0.001 0.000 0.315 222 V C -0.364 175.780 176.094 0.084 0.000 1.064 222 V CA -1.028 61.326 62.300 0.090 0.000 0.979 222 V CB 1.616 33.462 31.823 0.040 0.000 1.039 222 V HN 0.719 nan 8.190 nan 0.000 0.452 223 E N 1.304 121.542 120.200 0.063 0.000 2.227 223 E HA 0.828 5.178 4.350 0.001 0.000 0.268 223 E C -0.108 176.514 176.600 0.037 0.000 0.990 223 E CA -0.437 55.998 56.400 0.058 0.000 0.856 223 E CB 1.860 31.590 29.700 0.049 0.000 1.159 223 E HN 1.072 nan 8.360 nan 0.000 0.401 224 K N 0.000 120.419 120.400 0.032 0.000 2.780 224 K HA 0.000 4.321 4.320 0.001 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