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 2q2c_1_A DATA FIRST_RESID 21 DATA SEQUENCE KKVVVGTDAA FAPFEYMQKG KIVGFDVDLL DAVMKAAGLD YELKNIGWDP DATA SEQUENCE LFASLQSKEV DMGISGITIT DERKQSYDFS DPYFEATQVI LVKQGSPVKN DATA SEQUENCE ALDLKGKTIG VQNATTGQEA AEKLFGKGPH IKKFETTVVA IMELLNGGVD DATA SEQUENCE AVITDNAVAN EYVKNNPNKK LQVIEDPKNF ASEYYGMIFP KNSELKAKVD DATA SEQUENCE EALKNVINSG KYTEIYKKWF GKEPKLDRLK Q 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.609 176.600 0.016 0.000 0.988 21 K CA 0.000 56.292 56.287 0.008 0.000 0.838 21 K CB 0.000 32.505 32.500 0.008 0.000 1.064 22 K N 2.231 122.640 120.400 0.016 0.000 2.098 22 K HA 0.360 -0.376 4.320 -8.426 0.000 0.261 22 K C -0.321 176.308 176.600 0.049 0.000 0.987 22 K CA -0.937 55.368 56.287 0.030 0.000 0.916 22 K CB 1.778 34.283 32.500 0.009 0.000 1.039 22 K HN 0.255 nan 8.250 nan 0.000 0.455 23 V N 2.892 122.857 119.914 0.085 0.000 2.521 23 V HA 0.005 -0.930 4.120 -8.426 0.000 0.286 23 V C 0.049 176.202 176.094 0.099 0.000 1.034 23 V CA -0.465 61.891 62.300 0.093 0.000 1.045 23 V CB 0.959 32.850 31.823 0.113 0.000 0.974 23 V HN 0.415 nan 8.190 nan 0.000 0.480 24 V N 6.651 126.601 119.914 0.060 0.000 2.372 24 V HA 0.214 -0.722 4.120 -8.426 0.000 0.261 24 V C 0.110 176.221 176.094 0.028 0.000 1.055 24 V CA -0.284 62.041 62.300 0.042 0.000 0.930 24 V CB 1.011 32.843 31.823 0.015 0.000 1.031 24 V HN 0.615 nan 8.190 nan 0.000 0.479 25 V N 4.462 124.406 119.914 0.051 0.000 2.394 25 V HA 0.720 -0.215 4.120 -8.426 0.000 0.282 25 V C 0.821 176.902 176.094 -0.020 0.000 1.031 25 V CA -0.297 62.002 62.300 -0.001 0.000 0.881 25 V CB 1.521 33.351 31.823 0.011 0.000 0.982 25 V HN 0.869 nan 8.190 nan 0.000 0.451 26 G N 2.062 110.813 108.800 -0.082 0.000 2.389 26 G HA2 0.640 -0.456 3.960 -8.426 0.000 0.328 26 G HA3 0.640 -0.456 3.960 -8.426 0.000 0.328 26 G C -0.631 174.218 174.900 -0.085 0.000 1.133 26 G CA -0.382 44.669 45.100 -0.081 0.000 0.891 26 G HN 0.695 nan 8.290 nan 0.000 0.485 27 T N -0.349 114.188 114.554 -0.029 0.000 2.889 27 T HA 0.384 -0.322 4.350 -8.426 0.000 0.315 27 T C -1.833 172.908 174.700 0.069 0.000 1.291 27 T CA -0.568 61.539 62.100 0.012 0.000 1.028 27 T CB 2.028 70.912 68.868 0.026 0.000 1.235 27 T HN 0.451 nan 8.240 nan 0.000 0.491 28 D N 2.650 123.132 120.400 0.137 0.000 2.485 28 D HA 0.508 0.093 4.640 -8.426 0.000 0.221 28 D C 0.298 176.694 176.300 0.160 0.000 1.112 28 D CA -0.494 53.608 54.000 0.170 0.000 0.911 28 D CB 0.617 41.584 40.800 0.280 0.000 1.019 28 D HN 0.650 nan 8.370 nan 0.000 0.516 29 A N 3.335 126.235 122.820 0.134 0.000 3.051 29 A HA 0.491 -0.245 4.320 -8.426 0.000 0.257 29 A C 0.671 178.363 177.584 0.181 0.000 1.785 29 A CA 0.071 52.197 52.037 0.149 0.000 1.420 29 A CB -0.522 18.535 19.000 0.095 0.000 1.063 29 A HN 0.554 nan 8.150 nan 0.000 0.630 30 A N -0.128 122.818 122.820 0.210 0.000 3.106 30 A HA 0.559 -0.177 4.320 -8.426 0.000 0.227 30 A C -0.526 177.222 177.584 0.275 0.000 0.920 30 A CA -0.186 51.968 52.037 0.196 0.000 1.088 30 A CB -0.138 18.944 19.000 0.137 0.000 1.233 30 A HN 0.738 nan 8.150 nan 0.000 0.503 31 F N 0.755 120.745 119.950 0.067 0.000 2.577 31 F HA 0.512 -0.099 4.527 -8.563 0.000 0.359 31 F C 0.545 176.381 175.800 0.060 0.000 1.535 31 F CA -0.449 57.581 58.000 0.050 0.000 1.093 31 F CB 0.306 39.339 39.000 0.055 0.000 1.613 31 F HN 0.399 nan 8.300 nan 0.000 0.558 32 A N 2.398 125.115 122.820 -0.171 0.000 2.498 32 A HA 0.318 -0.417 4.320 -8.426 0.000 0.239 32 A C -1.761 175.472 177.584 -0.584 0.000 1.068 32 A CA -0.786 50.966 52.037 -0.475 0.000 0.766 32 A CB -0.146 18.255 19.000 -0.999 0.000 1.003 32 A HN 0.376 nan 8.150 nan 0.000 0.497 33 P HA 0.081 nan 4.420 nan 0.000 0.255 33 P C 0.594 177.532 177.300 -0.603 0.000 1.248 33 P CA 0.419 63.126 63.100 -0.655 0.000 0.807 33 P CB 0.039 31.291 31.700 -0.747 0.000 1.150 34 F N 1.594 121.470 119.950 -0.124 0.000 2.149 34 F HA 0.033 -0.094 4.527 -7.757 0.000 0.294 34 F C 1.356 177.143 175.800 -0.022 0.000 1.095 34 F CA 0.809 58.789 58.000 -0.032 0.000 1.276 34 F CB -0.415 38.660 39.000 0.125 0.000 1.023 34 F HN -0.033 nan 8.300 nan 0.000 0.480 35 E N -0.072 120.295 120.200 0.279 0.000 2.311 35 E HA 0.367 -0.339 4.350 -8.426 0.000 0.281 35 E C -1.611 175.179 176.600 0.316 0.000 0.905 35 E CA -0.814 55.700 56.400 0.190 0.000 0.778 35 E CB 1.190 30.986 29.700 0.159 0.000 1.240 35 E HN 0.374 nan 8.360 nan 0.000 0.410 36 Y N -0.761 119.537 120.300 -0.003 0.000 2.677 36 Y HA 0.585 0.075 4.550 -8.434 0.000 0.334 36 Y C -1.017 174.896 175.900 0.022 0.000 1.196 36 Y CA -1.597 56.514 58.100 0.018 0.000 1.059 36 Y CB 1.093 39.553 38.460 0.000 0.000 1.315 36 Y HN 0.253 nan 8.280 nan 0.000 0.455 37 M N 2.957 122.628 119.600 0.119 0.000 2.146 37 M HA 0.299 -0.276 4.480 -8.426 0.000 0.357 37 M C -0.899 175.425 176.300 0.041 0.000 1.261 37 M CA 0.203 55.521 55.300 0.031 0.000 1.106 37 M CB 0.845 33.483 32.600 0.063 0.000 1.612 37 M HN 0.867 nan 8.290 nan 0.000 0.470 38 Q N 3.429 123.201 119.800 -0.047 0.000 2.337 38 Q HA 0.223 -0.492 4.340 -8.426 0.000 0.260 38 Q C -0.681 175.315 176.000 -0.007 0.000 0.982 38 Q CA -0.367 55.433 55.803 -0.005 0.000 0.734 38 Q CB 0.904 29.611 28.738 -0.052 0.000 1.272 38 Q HN 0.570 nan 8.270 nan 0.000 0.461 39 K N 2.120 122.528 120.400 0.014 0.000 3.117 39 K HA -0.239 -0.975 4.320 -8.426 0.000 0.269 39 K C 0.479 177.079 176.600 0.001 0.000 1.098 39 K CA 1.021 57.313 56.287 0.008 0.000 0.785 39 K CB -1.988 30.514 32.500 0.003 0.000 1.242 39 K HN 1.163 nan 8.250 nan 0.000 0.491 40 G N -0.795 108.007 108.800 0.004 0.000 2.179 40 G HA2 -0.316 -1.411 3.960 -8.426 0.000 0.260 40 G HA3 -0.316 -1.411 3.960 -8.426 0.000 0.260 40 G C -0.053 174.843 174.900 -0.007 0.000 0.977 40 G CA 0.798 45.900 45.100 0.002 0.000 0.641 40 G HN 0.238 nan 8.290 nan 0.000 0.533 41 K N 0.190 120.578 120.400 -0.019 0.000 2.203 41 K HA 0.613 -0.122 4.320 -8.426 0.000 0.251 41 K C 0.406 176.971 176.600 -0.058 0.000 0.944 41 K CA -0.939 55.329 56.287 -0.031 0.000 0.829 41 K CB 1.775 34.257 32.500 -0.031 0.000 1.125 41 K HN 0.245 nan 8.250 nan 0.000 0.430 42 I N 3.140 123.679 120.570 -0.050 0.000 2.379 42 I HA 0.065 -0.821 4.170 -8.426 0.000 0.290 42 I C 0.559 176.607 176.117 -0.115 0.000 1.063 42 I CA -0.592 60.664 61.300 -0.074 0.000 1.351 42 I CB 0.426 38.412 38.000 -0.024 0.000 1.410 42 I HN 0.216 nan 8.210 nan 0.000 0.505 43 V N 3.116 122.876 119.914 -0.256 0.000 3.113 43 V HA 1.124 0.188 4.120 -8.426 0.000 0.316 43 V C 0.088 175.920 176.094 -0.436 0.000 1.125 43 V CA -0.384 61.755 62.300 -0.269 0.000 1.026 43 V CB 1.555 33.230 31.823 -0.246 0.000 1.080 43 V HN 0.995 nan 8.190 nan 0.000 0.444 44 G N 0.132 108.668 108.800 -0.440 0.000 2.359 44 G HA2 0.133 -0.963 3.960 -8.426 0.000 0.314 44 G HA3 0.133 -0.963 3.960 -8.426 0.000 0.314 44 G C -0.625 173.687 174.900 -0.979 0.000 1.364 44 G CA -0.053 44.476 45.100 -0.951 0.000 0.978 44 G HN 1.446 nan 8.290 nan 0.000 0.615 45 F N 0.534 119.658 119.950 -1.376 0.000 2.102 45 F HA 0.013 -0.499 4.527 -8.397 0.000 0.298 45 F C 2.142 177.845 175.800 -0.162 0.000 1.105 45 F CA 2.652 60.207 58.000 -0.742 0.000 1.239 45 F CB 0.115 38.898 39.000 -0.361 0.000 0.991 45 F HN 0.390 nan 8.300 nan 0.000 0.474 46 D N 0.027 120.448 120.400 0.035 0.000 2.144 46 D HA -0.139 -0.554 4.640 -8.426 0.000 0.200 46 D C 2.499 178.708 176.300 -0.152 0.000 0.978 46 D CA 1.444 55.423 54.000 -0.035 0.000 0.833 46 D CB -0.436 40.439 40.800 0.124 0.000 0.961 46 D HN 0.247 nan 8.370 nan 0.000 0.470 47 V N 1.300 121.142 119.914 -0.120 0.000 2.307 47 V HA -0.199 -1.134 4.120 -8.426 0.000 0.245 47 V C 1.807 177.865 176.094 -0.061 0.000 1.045 47 V CA 1.694 63.952 62.300 -0.071 0.000 1.024 47 V CB -0.366 31.427 31.823 -0.051 0.000 0.651 47 V HN 0.077 nan 8.190 nan 0.000 0.449 48 D N -0.181 120.179 120.400 -0.067 0.000 2.123 48 D HA -0.102 -0.517 4.640 -8.426 0.000 0.200 48 D C 1.952 178.178 176.300 -0.123 0.000 0.976 48 D CA 0.932 54.925 54.000 -0.012 0.000 0.831 48 D CB -0.234 40.660 40.800 0.156 0.000 0.974 48 D HN 0.335 nan 8.370 nan 0.000 0.469 49 L N 0.608 121.645 121.223 -0.310 0.000 2.056 49 L HA -0.084 -0.800 4.340 -8.426 0.000 0.207 49 L C 2.141 178.872 176.870 -0.232 0.000 1.078 49 L CA 1.138 55.779 54.840 -0.332 0.000 0.749 49 L CB -0.597 41.115 42.059 -0.578 0.000 0.901 49 L HN -0.015 nan 8.230 nan 0.000 0.433 50 L N -0.206 120.863 121.223 -0.257 0.000 2.012 50 L HA -0.273 -0.988 4.340 -8.426 0.000 0.210 50 L C 2.147 178.839 176.870 -0.298 0.000 1.073 50 L CA 2.404 57.068 54.840 -0.292 0.000 0.748 50 L CB -0.901 40.972 42.059 -0.309 0.000 0.891 50 L HN 0.471 nan 8.230 nan 0.000 0.431 51 D N -0.878 119.436 120.400 -0.144 0.000 2.123 51 D HA -0.215 -0.631 4.640 -8.426 0.000 0.196 51 D C 2.103 178.405 176.300 0.004 0.000 0.992 51 D CA 1.524 55.535 54.000 0.019 0.000 0.833 51 D CB -0.075 40.798 40.800 0.122 0.000 0.954 51 D HN 0.502 nan 8.370 nan 0.000 0.455 52 A N -0.326 122.481 122.820 -0.023 0.000 1.877 52 A HA -0.105 -0.841 4.320 -8.426 0.000 0.216 52 A C 2.504 180.085 177.584 -0.005 0.000 1.186 52 A CA 1.557 53.595 52.037 0.003 0.000 0.620 52 A CB -0.853 18.153 19.000 0.011 0.000 0.822 52 A HN 0.209 nan 8.150 nan 0.000 0.443 53 V N 0.087 119.973 119.914 -0.047 0.000 2.261 53 V HA -0.282 -1.218 4.120 -8.426 0.000 0.246 53 V C 2.714 178.782 176.094 -0.043 0.000 1.047 53 V CA 2.070 64.348 62.300 -0.037 0.000 1.015 53 V CB -0.659 31.128 31.823 -0.061 0.000 0.642 53 V HN 0.500 nan 8.190 nan 0.000 0.446 54 M N -0.349 119.184 119.600 -0.112 0.000 2.159 54 M HA -0.154 -0.730 4.480 -8.426 0.000 0.263 54 M C 2.096 178.412 176.300 0.027 0.000 1.063 54 M CA 1.656 56.905 55.300 -0.084 0.000 1.110 54 M CB -1.204 31.231 32.600 -0.275 0.000 1.374 54 M HN 0.327 nan 8.290 nan 0.000 0.411 55 K N -0.090 120.340 120.400 0.051 0.000 2.155 55 K HA 0.022 -0.714 4.320 -8.426 0.000 0.203 55 K C 2.025 178.652 176.600 0.045 0.000 1.052 55 K CA 1.197 57.525 56.287 0.069 0.000 0.948 55 K CB -0.130 32.416 32.500 0.076 0.000 0.728 55 K HN 0.285 nan 8.250 nan 0.000 0.448 56 A N 1.132 123.973 122.820 0.034 0.000 2.014 56 A HA 0.028 -0.708 4.320 -8.426 0.000 0.218 56 A C 2.139 179.740 177.584 0.027 0.000 1.163 56 A CA 1.432 53.488 52.037 0.032 0.000 0.652 56 A CB -0.224 18.797 19.000 0.034 0.000 0.808 56 A HN 0.282 nan 8.150 nan 0.000 0.449 57 A N -1.644 121.190 122.820 0.024 0.000 2.238 57 A HA 0.429 -0.306 4.320 -8.426 0.000 0.210 57 A C 1.668 179.267 177.584 0.025 0.000 1.179 57 A CA 1.055 53.104 52.037 0.020 0.000 0.827 57 A CB -0.780 18.229 19.000 0.015 0.000 0.856 57 A HN 1.802 nan 8.150 nan 0.000 0.488 58 G N -0.685 108.136 108.800 0.035 0.000 2.198 58 G HA2 -0.200 -1.296 3.960 -8.426 0.000 0.257 58 G HA3 -0.200 -1.296 3.960 -8.426 0.000 0.257 58 G C -0.175 174.754 174.900 0.047 0.000 1.042 58 G CA 0.435 45.558 45.100 0.039 0.000 0.791 58 G HN 0.512 nan 8.290 nan 0.000 0.502 59 L N 0.790 122.053 121.223 0.067 0.000 2.316 59 L HA 0.392 -0.324 4.340 -8.426 0.000 0.280 59 L C -0.543 176.419 176.870 0.154 0.000 1.006 59 L CA -1.223 53.668 54.840 0.085 0.000 0.836 59 L CB 1.368 43.469 42.059 0.070 0.000 1.221 59 L HN -0.050 nan 8.230 nan 0.000 0.418 60 D N 2.924 123.393 120.400 0.116 0.000 2.458 60 D HA 0.232 -0.183 4.640 -8.426 0.000 0.243 60 D C -0.578 175.820 176.300 0.162 0.000 1.146 60 D CA 0.677 54.741 54.000 0.107 0.000 0.877 60 D CB 0.557 41.376 40.800 0.032 0.000 1.176 60 D HN 0.356 nan 8.370 nan 0.000 0.461 61 Y N -1.706 118.594 120.300 -0.000 0.000 2.609 61 Y HA 0.649 0.145 4.550 -8.422 0.000 0.342 61 Y C -0.848 175.047 175.900 -0.008 0.000 1.058 61 Y CA -1.203 56.896 58.100 -0.003 0.000 1.055 61 Y CB 1.483 39.941 38.460 -0.003 0.000 1.292 61 Y HN 0.136 nan 8.280 nan 0.000 0.476 62 E N 2.175 122.405 120.200 0.050 0.000 2.224 62 E HA 0.387 -0.319 4.350 -8.426 0.000 0.265 62 E C -1.933 174.735 176.600 0.113 0.000 0.878 62 E CA -1.078 55.300 56.400 -0.037 0.000 0.759 62 E CB 2.910 32.596 29.700 -0.023 0.000 1.164 62 E HN 0.616 nan 8.360 nan 0.000 0.414 63 L N 3.223 124.498 121.223 0.086 0.000 2.257 63 L HA 0.349 -0.367 4.340 -8.426 0.000 0.290 63 L C -1.033 175.864 176.870 0.045 0.000 1.044 63 L CA -0.353 54.560 54.840 0.122 0.000 0.810 63 L CB 0.382 42.541 42.059 0.168 0.000 1.193 63 L HN 0.285 nan 8.230 nan 0.000 0.425 64 K N 3.241 123.660 120.400 0.032 0.000 2.206 64 K HA 0.393 -0.343 4.320 -8.426 0.000 0.264 64 K C -0.588 176.022 176.600 0.016 0.000 0.967 64 K CA -0.393 55.903 56.287 0.015 0.000 0.844 64 K CB 0.991 33.494 32.500 0.005 0.000 1.099 64 K HN 0.461 nan 8.250 nan 0.000 0.441 65 N N 3.267 121.981 118.700 0.022 0.000 2.415 65 N HA 0.163 -0.152 4.740 -8.426 0.000 0.246 65 N C -0.191 175.339 175.510 0.033 0.000 1.078 65 N CA 0.135 53.205 53.050 0.034 0.000 0.942 65 N CB 0.324 38.834 38.487 0.039 0.000 1.140 65 N HN 0.728 nan 8.380 nan 0.000 0.501 66 I N 1.610 122.201 120.570 0.034 0.000 4.244 66 I HA 0.418 -0.468 4.170 -8.426 0.000 0.318 66 I C 0.539 176.688 176.117 0.052 0.000 1.282 66 I CA 0.432 61.749 61.300 0.028 0.000 1.276 66 I CB 0.006 38.005 38.000 -0.001 0.000 1.183 66 I HN 0.646 nan 8.210 nan 0.000 0.431 67 G N -0.089 108.762 108.800 0.085 0.000 2.539 67 G HA2 -0.240 -1.336 3.960 -8.426 0.000 0.686 67 G HA3 -0.240 -1.336 3.960 -8.426 0.000 0.686 67 G C -0.298 174.716 174.900 0.191 0.000 1.258 67 G CA -0.072 45.111 45.100 0.137 0.000 0.846 67 G HN 0.324 nan 8.290 nan 0.000 0.647 68 W N 0.274 121.598 121.300 0.039 0.000 2.378 68 W HA -0.050 -0.451 4.660 -8.435 0.000 0.313 68 W C 1.631 178.235 176.519 0.142 0.000 1.197 68 W CA 2.212 59.598 57.345 0.069 0.000 1.304 68 W CB 0.095 29.563 29.460 0.014 0.000 1.148 68 W HN 0.682 nan 8.180 nan 0.000 0.494 69 D N -0.095 120.380 120.400 0.125 0.000 2.149 69 D HA -0.100 -0.515 4.640 -8.426 0.000 0.201 69 D C -0.662 175.651 176.300 0.022 0.000 0.972 69 D CA 1.178 55.186 54.000 0.013 0.000 0.835 69 D CB -1.592 39.247 40.800 0.065 0.000 0.966 69 D HN 0.186 nan 8.370 nan 0.000 0.476 70 P HA -0.107 nan 4.420 nan 0.000 0.216 70 P C 1.790 179.076 177.300 -0.023 0.000 1.153 70 P CA 0.527 63.637 63.100 0.017 0.000 0.848 70 P CB -0.003 31.713 31.700 0.027 0.000 0.787 71 L N -1.301 119.885 121.223 -0.062 0.000 2.012 71 L HA -0.143 -0.858 4.340 -8.426 0.000 0.210 71 L C 2.181 178.872 176.870 -0.299 0.000 1.073 71 L CA 1.920 56.647 54.840 -0.189 0.000 0.748 71 L CB -1.469 40.435 42.059 -0.257 0.000 0.891 71 L HN -0.155 nan 8.230 nan 0.000 0.431 72 F N -0.284 119.438 119.950 -0.380 0.000 2.186 72 F HA -0.134 -0.672 4.527 -8.443 0.000 0.299 72 F C 2.459 178.209 175.800 -0.084 0.000 1.090 72 F CA 1.264 59.049 58.000 -0.359 0.000 1.307 72 F CB -0.786 37.968 39.000 -0.409 0.000 1.019 72 F HN 0.228 nan 8.300 nan 0.000 0.489 73 A N -0.946 121.930 122.820 0.093 0.000 1.898 73 A HA -0.163 -0.899 4.320 -8.426 0.000 0.216 73 A C 2.364 179.972 177.584 0.040 0.000 1.181 73 A CA 1.991 54.073 52.037 0.075 0.000 0.620 73 A CB -1.074 17.952 19.000 0.043 0.000 0.819 73 A HN 0.269 nan 8.150 nan 0.000 0.442 74 S N -0.424 115.270 115.700 -0.011 0.000 2.399 74 S HA -0.048 -0.633 4.470 -8.426 0.000 0.231 74 S C 1.757 176.338 174.600 -0.032 0.000 1.022 74 S CA 1.269 59.452 58.200 -0.028 0.000 0.983 74 S CB -0.386 62.782 63.200 -0.054 0.000 0.803 74 S HN 0.490 nan 8.310 nan 0.000 0.480 75 L N 0.826 122.012 121.223 -0.061 0.000 2.109 75 L HA -0.053 -0.769 4.340 -8.426 0.000 0.207 75 L C 2.656 179.611 176.870 0.141 0.000 1.086 75 L CA 1.055 55.875 54.840 -0.033 0.000 0.760 75 L CB -0.354 41.545 42.059 -0.266 0.000 0.910 75 L HN 0.301 nan 8.230 nan 0.000 0.437 76 Q N -0.162 119.767 119.800 0.216 0.000 2.119 76 Q HA -0.184 -0.900 4.340 -8.426 0.000 0.201 76 Q C 2.271 178.293 176.000 0.037 0.000 0.972 76 Q CA 1.764 57.633 55.803 0.111 0.000 0.847 76 Q CB 0.080 28.865 28.738 0.079 0.000 0.903 76 Q HN 0.537 nan 8.270 nan 0.000 0.433 77 S N -0.699 115.021 115.700 0.034 0.000 2.522 77 S HA 0.010 -0.576 4.470 -8.426 0.000 0.227 77 S C 0.522 175.128 174.600 0.010 0.000 0.986 77 S CA 0.637 58.845 58.200 0.014 0.000 0.929 77 S CB 0.055 63.261 63.200 0.011 0.000 0.769 77 S HN 0.422 nan 8.310 nan 0.000 0.529 78 K N -0.077 120.332 120.400 0.014 0.000 3.500 78 K HA -0.241 -0.977 4.320 -8.426 0.000 0.313 78 K C 0.847 177.448 176.600 0.002 0.000 1.338 78 K CA 1.094 57.387 56.287 0.010 0.000 0.963 78 K CB -1.714 30.792 32.500 0.010 0.000 1.267 78 K HN 0.644 nan 8.250 nan 0.000 0.448 79 E N 1.108 121.306 120.200 -0.003 0.000 2.204 79 E HA -0.085 -0.791 4.350 -8.426 0.000 0.194 79 E C -0.110 176.482 176.600 -0.014 0.000 0.989 79 E CA 0.879 57.275 56.400 -0.007 0.000 0.824 79 E CB 0.399 30.095 29.700 -0.007 0.000 0.756 79 E HN 0.165 nan 8.360 nan 0.000 0.477 80 V N 1.843 121.740 119.914 -0.028 0.000 2.459 80 V HA 0.060 -0.876 4.120 -8.426 0.000 0.295 80 V C 0.200 176.272 176.094 -0.036 0.000 1.029 80 V CA -0.515 61.758 62.300 -0.044 0.000 0.874 80 V CB 1.739 33.509 31.823 -0.089 0.000 0.985 80 V HN 0.116 nan 8.190 nan 0.000 0.438 81 D N 3.282 123.676 120.400 -0.011 0.000 2.271 81 D HA 0.117 -0.299 4.640 -8.426 0.000 0.206 81 D C 0.372 176.703 176.300 0.052 0.000 0.967 81 D CA 1.003 55.022 54.000 0.031 0.000 0.867 81 D CB 0.837 41.668 40.800 0.051 0.000 0.960 81 D HN 0.460 nan 8.370 nan 0.000 0.509 82 M N -0.355 119.216 119.600 -0.047 0.000 2.520 82 M HA 0.487 -0.089 4.480 -8.426 0.000 0.280 82 M C -1.814 174.314 176.300 -0.286 0.000 1.232 82 M CA -0.483 54.716 55.300 -0.167 0.000 0.892 82 M CB 2.958 35.524 32.600 -0.056 0.000 1.728 82 M HN -0.088 nan 8.290 nan 0.000 0.475 83 G N 2.827 111.358 108.800 -0.449 0.000 2.662 83 G HA2 0.717 -0.378 3.960 -8.426 0.000 0.302 83 G HA3 0.717 -0.378 3.960 -8.426 0.000 0.302 83 G C -2.247 172.453 174.900 -0.333 0.000 1.389 83 G CA -0.512 44.351 45.100 -0.395 0.000 0.998 83 G HN 0.850 nan 8.290 nan 0.000 0.502 84 I N 1.664 122.112 120.570 -0.204 0.000 2.517 84 I HA 0.555 -0.330 4.170 -8.426 0.000 0.280 84 I C -0.160 175.937 176.117 -0.034 0.000 1.061 84 I CA -0.443 60.793 61.300 -0.107 0.000 1.091 84 I CB 1.900 39.816 38.000 -0.141 0.000 1.205 84 I HN 0.424 nan 8.210 nan 0.000 0.459 85 S N 4.608 120.308 115.700 0.001 0.000 2.941 85 S HA 0.347 -0.239 4.470 -8.426 0.000 0.248 85 S C 0.719 175.282 174.600 -0.061 0.000 0.962 85 S CA 0.317 58.551 58.200 0.057 0.000 1.092 85 S CB 0.109 63.409 63.200 0.168 0.000 1.113 85 S HN 1.115 nan 8.310 nan 0.000 0.512 86 G N 2.252 110.921 108.800 -0.218 0.000 2.305 86 G HA2 -0.246 -1.342 3.960 -8.426 0.000 0.287 86 G HA3 -0.246 -1.342 3.960 -8.426 0.000 0.287 86 G C -0.052 174.302 174.900 -0.910 0.000 1.036 86 G CA 0.492 45.039 45.100 -0.922 0.000 0.887 86 G HN 0.646 nan 8.290 nan 0.000 0.505 87 I N 1.201 121.595 120.570 -0.293 0.000 2.396 87 I HA 0.180 -0.706 4.170 -8.426 0.000 0.289 87 I C 1.009 177.178 176.117 0.086 0.000 1.056 87 I CA -0.302 61.046 61.300 0.080 0.000 1.365 87 I CB 0.915 39.070 38.000 0.259 0.000 1.407 87 I HN 0.021 nan 8.210 nan 0.000 0.509 88 T N 7.302 121.938 114.554 0.138 0.000 2.870 88 T HA 0.325 -0.381 4.350 -8.426 0.000 0.300 88 T C 0.370 175.006 174.700 -0.105 0.000 0.989 88 T CA -0.249 61.931 62.100 0.132 0.000 1.139 88 T CB 0.299 69.255 68.868 0.147 0.000 0.920 88 T HN 0.276 nan 8.240 nan 0.000 0.537 89 I N 4.389 124.771 120.570 -0.313 0.000 2.517 89 I HA 0.206 -0.680 4.170 -8.426 0.000 0.285 89 I C 1.090 177.020 176.117 -0.311 0.000 1.106 89 I CA 0.084 60.928 61.300 -0.761 0.000 1.402 89 I CB 0.126 37.793 38.000 -0.556 0.000 1.399 89 I HN 0.703 nan 8.210 nan 0.000 0.535 90 T N 0.269 114.678 114.554 -0.243 0.000 2.903 90 T HA 0.282 -0.423 4.350 -8.426 0.000 0.299 90 T C 0.357 175.094 174.700 0.061 0.000 1.093 90 T CA -0.887 61.201 62.100 -0.020 0.000 1.002 90 T CB 2.061 70.961 68.868 0.054 0.000 1.127 90 T HN 0.417 nan 8.240 nan 0.000 0.488 91 D N 0.477 120.918 120.400 0.069 0.000 2.219 91 D HA -0.045 -0.461 4.640 -8.426 0.000 0.205 91 D C 1.588 177.957 176.300 0.114 0.000 0.970 91 D CA 0.977 55.032 54.000 0.092 0.000 0.851 91 D CB 0.150 40.987 40.800 0.062 0.000 0.943 91 D HN 0.784 nan 8.370 nan 0.000 0.488 92 E N 0.590 120.857 120.200 0.111 0.000 2.150 92 E HA -0.050 -0.756 4.350 -8.426 0.000 0.193 92 E C 1.891 178.595 176.600 0.173 0.000 0.985 92 E CA 0.706 57.173 56.400 0.111 0.000 0.814 92 E CB 0.213 29.965 29.700 0.087 0.000 0.752 92 E HN 0.104 nan 8.360 nan 0.000 0.466 93 R N -0.366 120.301 120.500 0.279 0.000 2.210 93 R HA 0.108 -0.608 4.340 -8.426 0.000 0.203 93 R C 1.822 178.424 176.300 0.504 0.000 1.010 93 R CA 0.565 56.958 56.100 0.487 0.000 1.008 93 R CB 0.141 30.858 30.300 0.694 0.000 0.923 93 R HN -0.020 nan 8.270 nan 0.000 0.469 94 K N 0.716 121.354 120.400 0.396 0.000 2.442 94 K HA -0.121 -0.857 4.320 -8.426 0.000 0.198 94 K C 1.735 178.421 176.600 0.142 0.000 1.042 94 K CA 0.838 57.311 56.287 0.310 0.000 0.958 94 K CB 0.137 32.789 32.500 0.254 0.000 0.766 94 K HN 0.287 nan 8.250 nan 0.000 0.474 95 Q N -0.301 119.553 119.800 0.090 0.000 2.084 95 Q HA -0.113 -0.829 4.340 -8.426 0.000 0.202 95 Q C 1.613 177.556 176.000 -0.095 0.000 0.978 95 Q CA 1.618 57.423 55.803 0.003 0.000 0.844 95 Q CB 0.109 28.846 28.738 -0.003 0.000 0.898 95 Q HN 0.155 nan 8.270 nan 0.000 0.426 96 S N -1.384 114.171 115.700 -0.242 0.000 2.539 96 S HA 0.144 -0.442 4.470 -8.426 0.000 0.226 96 S C -0.398 173.836 174.600 -0.610 0.000 1.054 96 S CA -0.124 57.744 58.200 -0.553 0.000 0.910 96 S CB 0.386 63.000 63.200 -0.976 0.000 0.818 96 S HN 0.197 nan 8.310 nan 0.000 0.490 97 Y N 1.352 121.649 120.300 -0.005 0.000 2.562 97 Y HA 0.624 0.123 4.550 -8.419 0.000 0.343 97 Y C -0.341 175.503 175.900 -0.093 0.000 1.025 97 Y CA -1.673 56.359 58.100 -0.113 0.000 1.082 97 Y CB 0.735 39.022 38.460 -0.287 0.000 1.264 97 Y HN -0.125 nan 8.280 nan 0.000 0.478 98 D N 0.618 121.055 120.400 0.061 0.000 2.217 98 D HA 0.449 0.033 4.640 -8.426 0.000 0.248 98 D C -1.270 175.028 176.300 -0.004 0.000 1.008 98 D CA -0.128 53.938 54.000 0.111 0.000 0.914 98 D CB 1.420 42.312 40.800 0.152 0.000 1.182 98 D HN 0.247 nan 8.370 nan 0.000 0.451 99 F N 0.138 120.255 119.950 0.278 0.000 2.546 99 F HA 0.257 -0.272 4.527 -8.427 0.000 0.320 99 F C 1.066 177.061 175.800 0.325 0.000 1.076 99 F CA -0.786 57.371 58.000 0.262 0.000 0.928 99 F CB 1.573 40.677 39.000 0.174 0.000 1.189 99 F HN 0.145 nan 8.300 nan 0.000 0.465 100 S N 0.362 116.413 115.700 0.585 0.000 2.634 100 S HA 0.253 -0.333 4.470 -8.426 0.000 0.261 100 S C -0.431 174.373 174.600 0.339 0.000 1.271 100 S CA -1.070 57.414 58.200 0.474 0.000 0.985 100 S CB 0.504 63.998 63.200 0.490 0.000 0.968 100 S HN 0.505 nan 8.310 nan 0.000 0.568 101 D N 2.902 123.449 120.400 0.245 0.000 2.472 101 D HA 0.212 -0.204 4.640 -8.426 0.000 0.237 101 D C -2.041 174.391 176.300 0.220 0.000 1.141 101 D CA -0.655 53.448 54.000 0.172 0.000 0.875 101 D CB 0.156 41.026 40.800 0.117 0.000 1.192 101 D HN 0.418 nan 8.370 nan 0.000 0.450 102 P HA -0.069 nan 4.420 nan 0.000 0.266 102 P C -0.249 177.200 177.300 0.249 0.000 1.195 102 P CA 0.259 63.447 63.100 0.147 0.000 0.768 102 P CB 0.112 31.819 31.700 0.011 0.000 0.838 103 Y N 0.433 120.927 120.300 0.324 0.000 2.563 103 Y HA 0.646 0.175 4.550 -8.369 0.000 0.250 103 Y C -0.680 175.620 175.900 0.666 0.000 1.126 103 Y CA -0.907 57.453 58.100 0.434 0.000 1.231 103 Y CB 0.343 39.117 38.460 0.522 0.000 1.288 103 Y HN 0.114 nan 8.280 nan 0.000 0.537 104 F N 1.319 121.247 119.950 -0.037 0.000 2.672 104 F HA 0.398 -0.160 4.527 -8.475 0.000 0.311 104 F C -1.284 174.325 175.800 -0.319 0.000 1.113 104 F CA -1.293 56.632 58.000 -0.125 0.000 0.996 104 F CB 1.717 40.532 39.000 -0.308 0.000 1.286 104 F HN -0.004 nan 8.300 nan 0.000 0.441 105 E N 3.321 123.185 120.200 -0.560 0.000 2.179 105 E HA 0.797 0.091 4.350 -8.426 0.000 0.275 105 E C -1.421 174.814 176.600 -0.607 0.000 0.945 105 E CA -0.525 55.503 56.400 -0.620 0.000 0.792 105 E CB 1.673 31.057 29.700 -0.528 0.000 1.125 105 E HN 0.781 nan 8.360 nan 0.000 0.397 106 A N 2.908 125.395 122.820 -0.555 0.000 2.504 106 A HA 0.814 0.078 4.320 -8.426 0.000 0.285 106 A C -0.751 176.692 177.584 -0.235 0.000 1.261 106 A CA -0.512 51.332 52.037 -0.322 0.000 0.741 106 A CB 2.158 20.991 19.000 -0.279 0.000 1.327 106 A HN 0.524 nan 8.150 nan 0.000 0.441 107 T N -0.629 113.855 114.554 -0.117 0.000 2.885 107 T HA 0.441 -0.265 4.350 -8.426 0.000 0.322 107 T C -1.705 172.926 174.700 -0.113 0.000 1.387 107 T CA -0.531 61.516 62.100 -0.089 0.000 1.041 107 T CB 1.383 70.216 68.868 -0.058 0.000 1.287 107 T HN 0.585 nan 8.240 nan 0.000 0.491 108 Q N 1.916 121.585 119.800 -0.218 0.000 2.352 108 Q HA 0.484 -0.232 4.340 -8.426 0.000 0.260 108 Q C 0.388 175.957 176.000 -0.717 0.000 0.976 108 Q CA -0.208 55.284 55.803 -0.518 0.000 0.881 108 Q CB 1.235 29.486 28.738 -0.812 0.000 1.235 108 Q HN 0.682 nan 8.270 nan 0.000 0.419 109 V N -0.953 118.659 119.914 -0.504 0.000 3.155 109 V HA 0.685 -0.251 4.120 -8.426 0.000 0.313 109 V C -0.284 175.669 176.094 -0.236 0.000 1.162 109 V CA -1.174 60.944 62.300 -0.304 0.000 1.048 109 V CB 1.839 33.601 31.823 -0.102 0.000 1.092 109 V HN 0.601 nan 8.190 nan 0.000 0.447 110 I N 1.926 122.479 120.570 -0.029 0.000 2.362 110 I HA 0.489 -0.397 4.170 -8.426 0.000 0.289 110 I C -0.768 175.358 176.117 0.015 0.000 0.994 110 I CA -0.468 60.853 61.300 0.034 0.000 1.158 110 I CB 1.525 39.612 38.000 0.145 0.000 1.315 110 I HN 0.486 nan 8.210 nan 0.000 0.451 111 L N 9.186 130.403 121.223 -0.009 0.000 2.289 111 L HA 0.734 0.018 4.340 -8.426 0.000 0.285 111 L C -0.268 176.596 176.870 -0.010 0.000 1.049 111 L CA -0.155 54.673 54.840 -0.020 0.000 0.804 111 L CB 1.350 43.372 42.059 -0.063 0.000 1.195 111 L HN 0.499 nan 8.230 nan 0.000 0.428 112 V N 1.119 121.033 119.914 -0.001 0.000 3.181 112 V HA 0.587 -0.349 4.120 -8.426 0.000 0.308 112 V C -0.506 175.590 176.094 0.004 0.000 1.214 112 V CA -1.392 60.909 62.300 0.002 0.000 1.053 112 V CB 1.589 33.420 31.823 0.014 0.000 1.069 112 V HN 0.630 nan 8.190 nan 0.000 0.441 113 K N 0.716 121.117 120.400 0.002 0.000 2.382 113 K HA 0.221 -0.514 4.320 -8.426 0.000 0.275 113 K C 0.987 177.593 176.600 0.010 0.000 1.009 113 K CA -0.029 56.263 56.287 0.007 0.000 0.970 113 K CB 0.762 33.264 32.500 0.003 0.000 0.934 113 K HN 0.733 nan 8.250 nan 0.000 0.479 114 Q N 0.797 120.605 119.800 0.012 0.000 2.248 114 Q HA -0.153 -0.869 4.340 -8.426 0.000 0.208 114 Q C 1.629 177.634 176.000 0.008 0.000 0.984 114 Q CA 1.565 57.375 55.803 0.011 0.000 0.875 114 Q CB -0.082 28.662 28.738 0.010 0.000 0.910 114 Q HN 0.887 nan 8.270 nan 0.000 0.433 115 G N 0.128 108.932 108.800 0.006 0.000 3.026 115 G HA2 -0.021 -1.117 3.960 -8.426 0.000 0.208 115 G HA3 -0.021 -1.117 3.960 -8.426 0.000 0.208 115 G C 0.196 175.098 174.900 0.003 0.000 1.169 115 G CA -0.184 44.918 45.100 0.004 0.000 0.788 115 G HN 0.129 nan 8.290 nan 0.000 0.533 116 S N 1.049 116.752 115.700 0.005 0.000 2.562 116 S HA 0.297 -0.289 4.470 -8.426 0.000 0.281 116 S C -0.352 174.252 174.600 0.007 0.000 1.333 116 S CA -0.993 57.210 58.200 0.005 0.000 1.052 116 S CB 1.402 64.607 63.200 0.008 0.000 0.884 116 S HN 0.137 nan 8.310 nan 0.000 0.506 117 P HA 0.082 nan 4.420 nan 0.000 0.241 117 P C -0.095 177.212 177.300 0.012 0.000 1.191 117 P CA 0.094 63.197 63.100 0.005 0.000 0.771 117 P CB -0.108 31.592 31.700 -0.001 0.000 0.929 118 V N 1.826 121.750 119.914 0.017 0.000 2.485 118 V HA -0.016 -0.952 4.120 -8.426 0.000 0.287 118 V C 1.522 177.638 176.094 0.037 0.000 1.022 118 V CA 0.827 63.146 62.300 0.031 0.000 1.067 118 V CB 0.279 32.126 31.823 0.040 0.000 0.967 118 V HN 0.117 nan 8.190 nan 0.000 0.479 119 K N 3.218 123.641 120.400 0.039 0.000 2.399 119 K HA 0.221 -0.515 4.320 -8.426 0.000 0.196 119 K C 0.213 176.842 176.600 0.048 0.000 1.103 119 K CA 0.186 56.495 56.287 0.037 0.000 0.986 119 K CB 0.470 32.986 32.500 0.026 0.000 0.952 119 K HN 0.910 nan 8.250 nan 0.000 0.541 120 N N -2.053 116.681 118.700 0.057 0.000 3.020 120 N HA 0.272 -0.044 4.740 -8.426 0.000 0.248 120 N C 0.012 175.573 175.510 0.086 0.000 1.480 120 N CA -0.418 52.668 53.050 0.059 0.000 0.874 120 N CB 0.717 39.218 38.487 0.023 0.000 1.433 120 N HN -0.173 nan 8.380 nan 0.000 0.530 121 A N -0.232 122.624 122.820 0.061 0.000 2.015 121 A HA 0.051 -0.684 4.320 -8.426 0.000 0.219 121 A C 1.625 179.335 177.584 0.209 0.000 1.163 121 A CA 0.916 53.019 52.037 0.110 0.000 0.646 121 A CB -0.975 17.944 19.000 -0.136 0.000 0.806 121 A HN 0.602 nan 8.150 nan 0.000 0.448 122 L N -0.609 120.686 121.223 0.119 0.000 2.291 122 L HA -0.107 -0.823 4.340 -8.426 0.000 0.214 122 L C 1.262 178.241 176.870 0.181 0.000 1.120 122 L CA 0.727 55.675 54.840 0.179 0.000 0.799 122 L CB -0.371 41.730 42.059 0.070 0.000 0.925 122 L HN 0.233 nan 8.230 nan 0.000 0.446 123 D N 0.043 120.512 120.400 0.114 0.000 2.378 123 D HA -0.067 -0.483 4.640 -8.426 0.000 0.222 123 D C 2.070 178.385 176.300 0.025 0.000 0.980 123 D CA 0.814 54.849 54.000 0.060 0.000 0.907 123 D CB 0.121 40.947 40.800 0.044 0.000 0.899 123 D HN 0.325 nan 8.370 nan 0.000 0.527 124 L N -0.117 121.142 121.223 0.059 0.000 2.554 124 L HA 0.017 -0.698 4.340 -8.426 0.000 0.226 124 L C 1.029 177.601 176.870 -0.495 0.000 1.137 124 L CA -0.158 54.620 54.840 -0.104 0.000 0.863 124 L CB -0.167 41.925 42.059 0.056 0.000 0.985 124 L HN -0.182 nan 8.230 nan 0.000 0.451 125 K N 1.127 121.264 120.400 -0.439 0.000 2.484 125 K HA 0.136 -0.600 4.320 -8.426 0.000 0.280 125 K C 1.183 177.594 176.600 -0.316 0.000 1.013 125 K CA 1.102 57.091 56.287 -0.498 0.000 1.029 125 K CB 0.301 32.787 32.500 -0.024 0.000 0.902 125 K HN 0.205 nan 8.250 nan 0.000 0.481 126 G N 2.799 111.411 108.800 -0.313 0.000 2.245 126 G HA2 -0.263 -1.359 3.960 -8.426 0.000 0.264 126 G HA3 -0.263 -1.359 3.960 -8.426 0.000 0.264 126 G C -0.139 174.536 174.900 -0.374 0.000 0.985 126 G CA 0.657 45.591 45.100 -0.276 0.000 0.625 126 G HN 0.562 nan 8.290 nan 0.000 0.536 127 K N 0.981 121.190 120.400 -0.319 0.000 2.109 127 K HA 0.611 -0.125 4.320 -8.426 0.000 0.243 127 K C 0.584 177.073 176.600 -0.185 0.000 1.006 127 K CA 0.270 56.415 56.287 -0.237 0.000 0.917 127 K CB 0.753 33.157 32.500 -0.161 0.000 1.081 127 K HN 0.490 nan 8.250 nan 0.000 0.468 128 T N -1.544 112.957 114.554 -0.089 0.000 2.767 128 T HA 0.616 -0.090 4.350 -8.426 0.000 0.288 128 T C 0.350 175.072 174.700 0.036 0.000 0.963 128 T CA -0.741 61.370 62.100 0.018 0.000 1.019 128 T CB -0.084 68.811 68.868 0.045 0.000 0.923 128 T HN 0.352 nan 8.240 nan 0.000 0.468 129 I N 2.931 123.540 120.570 0.066 0.000 2.362 129 I HA 0.485 -0.401 4.170 -8.426 0.000 0.289 129 I C 0.892 177.078 176.117 0.116 0.000 0.994 129 I CA -1.077 60.275 61.300 0.086 0.000 1.158 129 I CB 1.663 39.728 38.000 0.109 0.000 1.315 129 I HN 0.896 nan 8.210 nan 0.000 0.451 130 G N 6.343 115.238 108.800 0.157 0.000 2.327 130 G HA2 0.540 -0.556 3.960 -8.426 0.000 0.302 130 G HA3 0.540 -0.556 3.960 -8.426 0.000 0.302 130 G C -0.324 174.701 174.900 0.208 0.000 1.113 130 G CA -0.291 44.984 45.100 0.291 0.000 0.921 130 G HN 0.502 nan 8.290 nan 0.000 0.425 131 V N 0.559 120.572 119.914 0.165 0.000 2.914 131 V HA 0.608 -0.328 4.120 -8.426 0.000 0.314 131 V C -0.099 176.058 176.094 0.106 0.000 1.084 131 V CA -1.389 60.969 62.300 0.097 0.000 0.963 131 V CB 1.696 33.543 31.823 0.041 0.000 1.025 131 V HN 0.733 nan 8.190 nan 0.000 0.432 132 Q N 2.094 121.918 119.800 0.040 0.000 2.332 132 Q HA 0.211 -0.505 4.340 -8.426 0.000 0.263 132 Q C 0.174 176.144 176.000 -0.049 0.000 0.979 132 Q CA -0.109 55.679 55.803 -0.024 0.000 0.885 132 Q CB 0.647 29.265 28.738 -0.200 0.000 1.218 132 Q HN 0.917 nan 8.270 nan 0.000 0.405 133 N N 2.202 120.900 118.700 -0.003 0.000 2.407 133 N HA 0.047 -0.268 4.740 -8.426 0.000 0.250 133 N C -0.738 174.849 175.510 0.128 0.000 1.236 133 N CA 1.195 54.269 53.050 0.039 0.000 0.879 133 N CB 0.374 38.897 38.487 0.060 0.000 1.088 133 N HN 0.810 nan 8.380 nan 0.000 0.450 134 A N 1.075 123.945 122.820 0.084 0.000 2.610 134 A HA -0.150 -0.886 4.320 -8.426 0.000 0.299 134 A C 0.366 178.063 177.584 0.188 0.000 1.487 134 A CA 1.353 53.438 52.037 0.081 0.000 0.743 134 A CB -2.630 16.357 19.000 -0.021 0.000 1.070 134 A HN 0.970 nan 8.150 nan 0.000 0.439 135 T N -4.024 110.588 114.554 0.096 0.000 2.888 135 T HA 0.713 0.007 4.350 -8.426 0.000 0.288 135 T C 1.246 175.975 174.700 0.048 0.000 1.063 135 T CA 0.361 62.502 62.100 0.069 0.000 1.010 135 T CB 1.266 70.070 68.868 -0.107 0.000 1.214 135 T HN 1.328 nan 8.240 nan 0.000 0.533 136 T N -2.197 112.388 114.554 0.051 0.000 2.995 136 T HA 0.120 -0.585 4.350 -8.426 0.000 0.269 136 T C 2.213 176.938 174.700 0.042 0.000 1.091 136 T CA 1.073 63.206 62.100 0.055 0.000 1.128 136 T CB -0.997 67.910 68.868 0.066 0.000 0.891 136 T HN 0.860 nan 8.240 nan 0.000 0.492 137 G N 0.835 109.643 108.800 0.013 0.000 2.408 137 G HA2 -0.182 -1.278 3.960 -8.426 0.000 0.217 137 G HA3 -0.182 -1.278 3.960 -8.426 0.000 0.217 137 G C 1.517 176.444 174.900 0.045 0.000 1.150 137 G CA 0.726 45.829 45.100 0.004 0.000 0.776 137 G HN 0.604 nan 8.290 nan 0.000 0.542 138 Q N 0.091 119.912 119.800 0.034 0.000 2.046 138 Q HA -0.102 -0.818 4.340 -8.426 0.000 0.200 138 Q C 2.353 178.387 176.000 0.057 0.000 0.975 138 Q CA 1.587 57.416 55.803 0.042 0.000 0.836 138 Q CB -0.260 28.490 28.738 0.021 0.000 0.896 138 Q HN 0.635 nan 8.270 nan 0.000 0.428 139 E N -0.309 119.923 120.200 0.053 0.000 2.085 139 E HA -0.238 -0.944 4.350 -8.426 0.000 0.194 139 E C 1.809 178.449 176.600 0.067 0.000 0.994 139 E CA 1.156 57.587 56.400 0.052 0.000 0.801 139 E CB -0.164 29.566 29.700 0.051 0.000 0.743 139 E HN 0.484 nan 8.360 nan 0.000 0.453 140 A N 1.064 123.947 122.820 0.105 0.000 1.902 140 A HA -0.083 -0.819 4.320 -8.426 0.000 0.217 140 A C 2.368 180.035 177.584 0.138 0.000 1.181 140 A CA 1.787 53.921 52.037 0.163 0.000 0.623 140 A CB -0.685 18.514 19.000 0.331 0.000 0.818 140 A HN 0.413 nan 8.150 nan 0.000 0.443 141 A N -0.307 122.612 122.820 0.164 0.000 1.930 141 A HA -0.133 -0.869 4.320 -8.426 0.000 0.217 141 A C 1.885 179.562 177.584 0.154 0.000 1.175 141 A CA 1.561 53.723 52.037 0.208 0.000 0.627 141 A CB -0.430 18.704 19.000 0.223 0.000 0.815 141 A HN 0.629 nan 8.150 nan 0.000 0.443 142 E N -0.687 119.568 120.200 0.090 0.000 2.285 142 E HA -0.095 -0.801 4.350 -8.426 0.000 0.194 142 E C 1.925 178.526 176.600 0.001 0.000 0.997 142 E CA 0.709 57.144 56.400 0.058 0.000 0.845 142 E CB -0.015 29.710 29.700 0.041 0.000 0.782 142 E HN 0.621 nan 8.360 nan 0.000 0.491 143 K N 0.841 121.223 120.400 -0.030 0.000 2.155 143 K HA -0.089 -0.825 4.320 -8.426 0.000 0.203 143 K C 1.873 178.367 176.600 -0.176 0.000 1.052 143 K CA 0.708 56.951 56.287 -0.075 0.000 0.948 143 K CB 0.186 32.653 32.500 -0.056 0.000 0.728 143 K HN 0.095 nan 8.250 nan 0.000 0.448 144 L N -0.815 120.206 121.223 -0.337 0.000 2.145 144 L HA 0.020 -0.696 4.340 -8.426 0.000 0.201 144 L C 1.105 177.550 176.870 -0.709 0.000 1.075 144 L CA 0.729 55.140 54.840 -0.715 0.000 0.773 144 L CB 0.036 41.304 42.059 -1.319 0.000 0.936 144 L HN 0.072 nan 8.230 nan 0.000 0.451 145 F N -0.398 119.565 119.950 0.022 0.000 2.724 145 F HA 0.514 -0.016 4.527 -8.428 0.000 0.310 145 F C 1.212 177.022 175.800 0.016 0.000 1.107 145 F CA -0.245 57.771 58.000 0.027 0.000 1.218 145 F CB -0.292 38.738 39.000 0.050 0.000 1.042 145 F HN 0.051 nan 8.300 nan 0.000 0.540 146 G N 1.407 110.266 108.800 0.098 0.000 2.855 146 G HA2 -0.243 -1.338 3.960 -8.426 0.000 0.352 146 G HA3 -0.243 -1.338 3.960 -8.426 0.000 0.352 146 G C -0.407 174.533 174.900 0.066 0.000 1.415 146 G CA -0.965 44.172 45.100 0.061 0.000 0.871 146 G HN 0.228 nan 8.290 nan 0.000 0.543 147 K N 0.471 120.888 120.400 0.028 0.000 2.249 147 K HA 0.607 -0.129 4.320 -8.426 0.000 0.280 147 K C 0.678 177.265 176.600 -0.021 0.000 1.033 147 K CA 0.392 56.683 56.287 0.007 0.000 0.946 147 K CB 1.304 33.801 32.500 -0.004 0.000 1.005 147 K HN 1.396 nan 8.250 nan 0.000 0.469 148 G N 1.693 110.460 108.800 -0.056 0.000 2.430 148 G HA2 0.148 -0.948 3.960 -8.426 0.000 0.300 148 G HA3 0.148 -0.948 3.960 -8.426 0.000 0.300 148 G C -2.372 172.415 174.900 -0.190 0.000 1.330 148 G CA -0.848 44.172 45.100 -0.134 0.000 0.813 148 G HN 0.353 nan 8.290 nan 0.000 0.487 149 P HA -0.078 nan 4.420 nan 0.000 0.216 149 P C 0.712 177.903 177.300 -0.181 0.000 1.153 149 P CA 1.235 64.192 63.100 -0.238 0.000 0.848 149 P CB -0.146 31.412 31.700 -0.237 0.000 0.787 150 H N -0.710 118.347 119.070 -0.022 0.000 2.607 150 H HA 0.289 -0.211 4.556 -8.427 0.000 0.288 150 H C 0.674 175.989 175.328 -0.022 0.000 1.058 150 H CA -0.043 55.987 56.048 -0.029 0.000 1.178 150 H CB -0.754 28.976 29.762 -0.053 0.000 1.340 150 H HN 0.245 nan 8.280 nan 0.000 0.591 151 I N 2.761 123.338 120.570 0.010 0.000 2.359 151 I HA 0.110 -0.776 4.170 -8.426 0.000 0.284 151 I C -0.282 175.794 176.117 -0.069 0.000 1.018 151 I CA -0.627 60.678 61.300 0.008 0.000 1.173 151 I CB 0.942 38.956 38.000 0.025 0.000 1.326 151 I HN -0.163 nan 8.210 nan 0.000 0.462 152 K N 7.108 127.451 120.400 -0.095 0.000 2.253 152 K HA 0.423 -0.313 4.320 -8.426 0.000 0.277 152 K C -0.593 175.633 176.600 -0.623 0.000 1.053 152 K CA -0.586 55.508 56.287 -0.322 0.000 0.892 152 K CB 1.418 33.805 32.500 -0.188 0.000 1.102 152 K HN 0.432 nan 8.250 nan 0.000 0.469 153 K N 2.825 122.834 120.400 -0.653 0.000 2.183 153 K HA 0.445 -0.290 4.320 -8.426 0.000 0.274 153 K C -0.564 175.581 176.600 -0.757 0.000 1.009 153 K CA -0.401 55.578 56.287 -0.513 0.000 0.888 153 K CB 0.687 33.050 32.500 -0.229 0.000 1.078 153 K HN 0.246 nan 8.250 nan 0.000 0.459 154 F N 0.356 120.304 119.950 -0.003 0.000 2.593 154 F HA 0.192 -0.340 4.527 -8.431 0.000 0.320 154 F C 1.478 177.279 175.800 0.002 0.000 1.060 154 F CA -1.055 56.944 58.000 -0.001 0.000 0.940 154 F CB 1.509 40.502 39.000 -0.012 0.000 1.268 154 F HN 0.476 nan 8.300 nan 0.000 0.475 155 E N 0.438 120.767 120.200 0.214 0.000 2.106 155 E HA -0.044 -0.750 4.350 -8.426 0.000 0.192 155 E C 0.409 177.074 176.600 0.109 0.000 0.984 155 E CA 1.189 57.681 56.400 0.152 0.000 0.806 155 E CB 0.021 29.805 29.700 0.141 0.000 0.750 155 E HN 0.648 nan 8.360 nan 0.000 0.458 156 T N -4.222 110.389 114.554 0.096 0.000 2.924 156 T HA 0.356 -0.350 4.350 -8.426 0.000 0.291 156 T C 0.899 175.612 174.700 0.021 0.000 1.045 156 T CA -0.293 61.827 62.100 0.033 0.000 1.015 156 T CB 1.531 70.430 68.868 0.052 0.000 1.103 156 T HN -0.152 nan 8.240 nan 0.000 0.496 157 T N 1.176 115.734 114.554 0.007 0.000 2.867 157 T HA -0.078 -0.784 4.350 -8.426 0.000 0.268 157 T C 2.125 176.794 174.700 -0.052 0.000 1.057 157 T CA 1.059 63.170 62.100 0.017 0.000 1.136 157 T CB -0.356 68.596 68.868 0.140 0.000 0.874 157 T HN 0.499 nan 8.240 nan 0.000 0.466 158 V N 1.278 121.175 119.914 -0.029 0.000 2.282 158 V HA -0.170 -1.106 4.120 -8.426 0.000 0.249 158 V C 2.632 178.648 176.094 -0.130 0.000 1.057 158 V CA 1.480 63.741 62.300 -0.064 0.000 1.032 158 V CB -0.744 31.082 31.823 0.005 0.000 0.645 158 V HN 0.327 nan 8.190 nan 0.000 0.447 159 V N -0.108 119.725 119.914 -0.135 0.000 2.453 159 V HA -0.161 -1.096 4.120 -8.426 0.000 0.247 159 V C 2.639 178.411 176.094 -0.537 0.000 1.048 159 V CA 1.632 63.773 62.300 -0.264 0.000 1.049 159 V CB -0.845 30.867 31.823 -0.186 0.000 0.672 159 V HN 0.554 nan 8.190 nan 0.000 0.457 160 A N 0.244 122.806 122.820 -0.430 0.000 1.908 160 A HA -0.192 -0.928 4.320 -8.426 0.000 0.218 160 A C 2.133 179.533 177.584 -0.308 0.000 1.181 160 A CA 1.969 53.766 52.037 -0.400 0.000 0.627 160 A CB -0.535 18.488 19.000 0.039 0.000 0.818 160 A HN 0.519 nan 8.150 nan 0.000 0.445 161 I N -1.153 119.247 120.570 -0.283 0.000 2.394 161 I HA -0.259 -1.145 4.170 -8.426 0.000 0.251 161 I C 2.619 178.566 176.117 -0.282 0.000 1.136 161 I CA 1.330 62.429 61.300 -0.335 0.000 1.425 161 I CB -0.293 37.361 38.000 -0.576 0.000 1.079 161 I HN 0.327 nan 8.210 nan 0.000 0.425 162 M N -0.132 119.310 119.600 -0.262 0.000 2.229 162 M HA -0.145 -0.721 4.480 -8.426 0.000 0.264 162 M C 2.021 178.202 176.300 -0.197 0.000 1.063 162 M CA 1.383 56.569 55.300 -0.191 0.000 1.114 162 M CB -0.136 32.365 32.600 -0.165 0.000 1.387 162 M HN 0.094 nan 8.290 nan 0.000 0.420 163 E N 0.161 120.180 120.200 -0.301 0.000 2.347 163 E HA -0.123 -0.828 4.350 -8.426 0.000 0.196 163 E C 1.856 178.386 176.600 -0.116 0.000 1.008 163 E CA 0.818 57.079 56.400 -0.232 0.000 0.852 163 E CB -0.069 29.410 29.700 -0.369 0.000 0.783 163 E HN 0.384 nan 8.360 nan 0.000 0.505 164 L N 0.247 121.396 121.223 -0.124 0.000 2.095 164 L HA -0.031 -0.747 4.340 -8.426 0.000 0.204 164 L C 2.106 178.941 176.870 -0.057 0.000 1.080 164 L CA 1.151 55.945 54.840 -0.075 0.000 0.759 164 L CB -0.300 41.704 42.059 -0.091 0.000 0.914 164 L HN 0.018 nan 8.230 nan 0.000 0.439 165 L N 0.548 121.731 121.223 -0.067 0.000 2.083 165 L HA -0.173 -0.888 4.340 -8.426 0.000 0.209 165 L C 1.859 178.714 176.870 -0.025 0.000 1.083 165 L CA 1.479 56.300 54.840 -0.031 0.000 0.752 165 L CB -0.914 41.136 42.059 -0.015 0.000 0.899 165 L HN 0.541 nan 8.230 nan 0.000 0.433 166 N N -0.135 118.543 118.700 -0.036 0.000 2.336 166 N HA 0.027 -0.288 4.740 -8.426 0.000 0.189 166 N C 1.232 176.731 175.510 -0.017 0.000 1.113 166 N CA 0.825 53.860 53.050 -0.025 0.000 0.858 166 N CB 0.431 38.900 38.487 -0.029 0.000 0.970 166 N HN 0.254 nan 8.380 nan 0.000 0.471 167 G N -1.452 107.337 108.800 -0.019 0.000 2.175 167 G HA2 -0.240 -1.336 3.960 -8.426 0.000 0.244 167 G HA3 -0.240 -1.336 3.960 -8.426 0.000 0.244 167 G C 1.027 175.927 174.900 0.001 0.000 0.982 167 G CA 0.252 45.347 45.100 -0.009 0.000 0.641 167 G HN 0.665 nan 8.290 nan 0.000 0.527 168 G N -0.455 108.346 108.800 0.003 0.000 2.432 168 G HA2 0.336 -0.760 3.960 -8.426 0.000 0.219 168 G HA3 0.336 -0.760 3.960 -8.426 0.000 0.219 168 G C 0.985 175.921 174.900 0.060 0.000 1.135 168 G CA 2.392 47.512 45.100 0.034 0.000 0.767 168 G HN 1.850 nan 8.290 nan 0.000 0.550 169 V N -3.746 116.195 119.914 0.045 0.000 3.001 169 V HA 0.580 -0.356 4.120 -8.426 0.000 0.314 169 V C -0.033 176.072 176.094 0.019 0.000 1.099 169 V CA -0.818 61.517 62.300 0.057 0.000 0.989 169 V CB 2.134 34.023 31.823 0.110 0.000 1.040 169 V HN -0.044 nan 8.190 nan 0.000 0.434 170 D N 1.658 122.065 120.400 0.012 0.000 2.305 170 D HA 0.437 0.021 4.640 -8.426 0.000 0.206 170 D C 0.668 176.969 176.300 0.002 0.000 0.974 170 D CA 1.665 55.662 54.000 -0.005 0.000 0.871 170 D CB 1.104 41.888 40.800 -0.026 0.000 0.947 170 D HN 1.028 nan 8.370 nan 0.000 0.516 171 A N -0.071 122.759 122.820 0.017 0.000 2.604 171 A HA 0.553 -0.183 4.320 -8.426 0.000 0.295 171 A C -1.423 176.182 177.584 0.035 0.000 1.067 171 A CA -0.568 51.484 52.037 0.025 0.000 0.683 171 A CB 1.652 20.678 19.000 0.043 0.000 1.281 171 A HN -0.112 nan 8.150 nan 0.000 0.407 172 V N 1.891 121.815 119.914 0.017 0.000 2.540 172 V HA 0.465 -0.470 4.120 -8.426 0.000 0.302 172 V C -0.553 175.544 176.094 0.006 0.000 1.035 172 V CA -0.247 62.060 62.300 0.013 0.000 0.873 172 V CB 1.605 33.404 31.823 -0.041 0.000 0.992 172 V HN 0.687 nan 8.190 nan 0.000 0.428 173 I N 4.218 124.799 120.570 0.018 0.000 2.328 173 I HA 0.529 -0.357 4.170 -8.426 0.000 0.287 173 I C 0.198 176.282 176.117 -0.056 0.000 1.012 173 I CA 0.269 61.547 61.300 -0.037 0.000 1.195 173 I CB 1.555 39.558 38.000 0.004 0.000 1.350 173 I HN 0.686 nan 8.210 nan 0.000 0.464 174 T N 3.346 117.848 114.554 -0.086 0.000 2.778 174 T HA 0.286 -0.420 4.350 -8.426 0.000 0.293 174 T C -1.071 173.606 174.700 -0.037 0.000 1.144 174 T CA -0.632 61.451 62.100 -0.028 0.000 1.010 174 T CB 1.464 70.338 68.868 0.010 0.000 1.325 174 T HN 0.388 nan 8.240 nan 0.000 0.515 175 D N 2.283 122.734 120.400 0.085 0.000 2.423 175 D HA 0.112 -0.304 4.640 -8.426 0.000 0.238 175 D C 1.483 177.813 176.300 0.050 0.000 1.142 175 D CA -0.011 54.063 54.000 0.123 0.000 0.884 175 D CB 0.633 41.652 40.800 0.365 0.000 1.199 175 D HN 0.586 nan 8.370 nan 0.000 0.438 176 N N 1.690 120.417 118.700 0.045 0.000 2.120 176 N HA -0.216 -0.532 4.740 -8.426 0.000 0.188 176 N C 1.378 176.919 175.510 0.050 0.000 1.024 176 N CA 1.436 54.497 53.050 0.019 0.000 0.852 176 N CB -0.463 38.024 38.487 -0.000 0.000 1.003 176 N HN 0.364 nan 8.380 nan 0.000 0.424 177 A N 0.830 123.733 122.820 0.138 0.000 2.014 177 A HA 0.096 -0.640 4.320 -8.426 0.000 0.218 177 A C 2.525 180.093 177.584 -0.027 0.000 1.163 177 A CA 0.988 53.111 52.037 0.143 0.000 0.652 177 A CB -0.518 18.687 19.000 0.342 0.000 0.808 177 A HN 0.180 nan 8.150 nan 0.000 0.449 178 V N -0.326 119.535 119.914 -0.088 0.000 2.323 178 V HA -0.173 -1.109 4.120 -8.426 0.000 0.244 178 V C 3.033 179.034 176.094 -0.155 0.000 1.041 178 V CA 1.769 63.897 62.300 -0.286 0.000 1.025 178 V CB -1.110 30.358 31.823 -0.590 0.000 0.656 178 V HN 0.577 nan 8.190 nan 0.000 0.451 179 A N 0.498 123.264 122.820 -0.091 0.000 1.902 179 A HA -0.213 -0.949 4.320 -8.426 0.000 0.217 179 A C 2.049 179.634 177.584 0.003 0.000 1.181 179 A CA 1.979 53.991 52.037 -0.043 0.000 0.623 179 A CB -0.676 18.297 19.000 -0.045 0.000 0.818 179 A HN 0.574 nan 8.150 nan 0.000 0.443 180 N N -0.269 118.428 118.700 -0.004 0.000 2.166 180 N HA -0.157 -0.473 4.740 -8.426 0.000 0.186 180 N C 1.678 177.180 175.510 -0.014 0.000 1.019 180 N CA 1.606 54.659 53.050 0.006 0.000 0.856 180 N CB -0.334 38.167 38.487 0.025 0.000 0.993 180 N HN 0.730 nan 8.380 nan 0.000 0.426 181 E N -0.069 120.099 120.200 -0.053 0.000 2.072 181 E HA -0.155 -0.860 4.350 -8.426 0.000 0.191 181 E C 1.874 178.417 176.600 -0.096 0.000 0.985 181 E CA 0.879 57.211 56.400 -0.113 0.000 0.801 181 E CB -0.322 29.245 29.700 -0.222 0.000 0.750 181 E HN 0.444 nan 8.360 nan 0.000 0.452 182 Y N -0.281 119.923 120.300 -0.161 0.000 2.200 182 Y HA -0.134 -0.643 4.550 -8.432 0.000 0.290 182 Y C 2.013 177.855 175.900 -0.096 0.000 1.137 182 Y CA 1.475 59.493 58.100 -0.138 0.000 1.163 182 Y CB -0.028 38.353 38.460 -0.132 0.000 0.988 182 Y HN -0.044 nan 8.280 nan 0.000 0.518 183 V N 0.470 120.436 119.914 0.087 0.000 2.343 183 V HA -0.292 -1.228 4.120 -8.426 0.000 0.247 183 V C 2.283 178.346 176.094 -0.052 0.000 1.051 183 V CA 2.251 64.569 62.300 0.031 0.000 1.036 183 V CB -0.640 31.208 31.823 0.042 0.000 0.654 183 V HN 0.254 nan 8.190 nan 0.000 0.451 184 K N 0.976 121.338 120.400 -0.062 0.000 2.026 184 K HA -0.152 -0.888 4.320 -8.426 0.000 0.208 184 K C 1.808 178.337 176.600 -0.118 0.000 1.048 184 K CA 1.906 58.148 56.287 -0.075 0.000 0.929 184 K CB -0.376 32.086 32.500 -0.063 0.000 0.713 184 K HN 0.416 nan 8.250 nan 0.000 0.439 185 N N 0.631 119.224 118.700 -0.178 0.000 2.331 185 N HA -0.057 -0.373 4.740 -8.426 0.000 0.180 185 N C -0.387 174.966 175.510 -0.262 0.000 1.019 185 N CA 0.816 53.734 53.050 -0.219 0.000 0.881 185 N CB 0.074 38.400 38.487 -0.270 0.000 0.972 185 N HN 0.257 nan 8.380 nan 0.000 0.435 186 N N 0.646 119.148 118.700 -0.330 0.000 2.844 186 N HA 0.165 -0.151 4.740 -8.426 0.000 0.268 186 N C -2.153 173.258 175.510 -0.167 0.000 1.574 186 N CA -0.873 51.985 53.050 -0.319 0.000 0.838 186 N CB 1.994 40.116 38.487 -0.608 0.000 1.177 186 N HN 0.161 nan 8.380 nan 0.000 0.495 187 P HA -0.108 nan 4.420 nan 0.000 0.221 187 P C 0.883 178.159 177.300 -0.041 0.000 1.150 187 P CA 1.098 64.163 63.100 -0.059 0.000 0.800 187 P CB 0.245 31.915 31.700 -0.051 0.000 0.787 188 N N 0.138 118.808 118.700 -0.050 0.000 2.512 188 N HA -0.092 -0.408 4.740 -8.426 0.000 0.183 188 N C 1.206 176.706 175.510 -0.017 0.000 1.073 188 N CA 0.696 53.727 53.050 -0.032 0.000 0.911 188 N CB -0.440 38.026 38.487 -0.036 0.000 0.964 188 N HN 0.098 nan 8.380 nan 0.000 0.447 189 K N 0.816 121.210 120.400 -0.011 0.000 2.365 189 K HA 0.055 -0.681 4.320 -8.426 0.000 0.197 189 K C 0.098 176.718 176.600 0.034 0.000 1.042 189 K CA 0.063 56.368 56.287 0.030 0.000 0.987 189 K CB 0.093 32.651 32.500 0.097 0.000 0.779 189 K HN 0.106 nan 8.250 nan 0.000 0.484 190 K N 0.978 121.390 120.400 0.020 0.000 3.419 190 K HA -0.175 -0.911 4.320 -8.426 0.000 0.272 190 K C -0.363 176.255 176.600 0.029 0.000 0.973 190 K CA 0.559 56.856 56.287 0.017 0.000 0.749 190 K CB -2.224 30.281 32.500 0.009 0.000 1.403 190 K HN 0.225 nan 8.250 nan 0.000 0.456 191 L N 0.674 121.925 121.223 0.047 0.000 2.344 191 L HA 0.378 -0.338 4.340 -8.426 0.000 0.272 191 L C 0.882 177.775 176.870 0.038 0.000 1.035 191 L CA -0.770 54.100 54.840 0.050 0.000 0.807 191 L CB 1.586 43.698 42.059 0.089 0.000 1.237 191 L HN 0.278 nan 8.230 nan 0.000 0.442 192 Q N 0.595 120.412 119.800 0.028 0.000 2.394 192 Q HA 0.622 -0.094 4.340 -8.426 0.000 0.273 192 Q C -1.608 174.406 176.000 0.022 0.000 1.089 192 Q CA -0.926 54.892 55.803 0.024 0.000 0.812 192 Q CB 2.533 31.283 28.738 0.020 0.000 1.353 192 Q HN 0.307 nan 8.270 nan 0.000 0.438 193 V N 3.236 123.163 119.914 0.022 0.000 2.383 193 V HA 0.279 -0.657 4.120 -8.426 0.000 0.275 193 V C -0.331 175.780 176.094 0.029 0.000 1.036 193 V CA -0.640 61.671 62.300 0.019 0.000 0.889 193 V CB 1.036 32.867 31.823 0.014 0.000 0.985 193 V HN 0.688 nan 8.190 nan 0.000 0.459 194 I N 4.885 125.479 120.570 0.041 0.000 2.321 194 I HA 0.421 -0.465 4.170 -8.426 0.000 0.291 194 I C 0.461 176.632 176.117 0.089 0.000 0.998 194 I CA -0.407 60.931 61.300 0.063 0.000 1.227 194 I CB 1.231 39.277 38.000 0.076 0.000 1.368 194 I HN 0.640 nan 8.210 nan 0.000 0.466 195 E N 4.483 124.736 120.200 0.088 0.000 2.216 195 E HA 0.268 -0.438 4.350 -8.426 0.000 0.279 195 E C -0.853 175.839 176.600 0.154 0.000 0.997 195 E CA -0.463 56.008 56.400 0.117 0.000 0.817 195 E CB 2.015 31.758 29.700 0.072 0.000 1.096 195 E HN 0.313 nan 8.360 nan 0.000 0.393 196 D N 3.581 124.139 120.400 0.263 0.000 2.400 196 D HA 0.155 -0.260 4.640 -8.426 0.000 0.272 196 D C -1.926 174.459 176.300 0.143 0.000 1.220 196 D CA -2.102 51.995 54.000 0.162 0.000 0.897 196 D CB 1.100 41.939 40.800 0.064 0.000 1.134 196 D HN 0.131 nan 8.370 nan 0.000 0.507 197 P HA -0.065 nan 4.420 nan 0.000 0.233 197 P C 1.218 178.522 177.300 0.007 0.000 1.167 197 P CA 0.411 63.549 63.100 0.063 0.000 0.770 197 P CB 0.709 32.432 31.700 0.037 0.000 0.837 198 K N 0.361 120.742 120.400 -0.033 0.000 2.062 198 K HA -0.020 -0.756 4.320 -8.426 0.000 0.205 198 K C 1.933 178.457 176.600 -0.126 0.000 1.051 198 K CA 1.122 57.369 56.287 -0.066 0.000 0.941 198 K CB -0.113 32.347 32.500 -0.066 0.000 0.719 198 K HN 0.037 nan 8.250 nan 0.000 0.440 199 N N -0.902 117.652 118.700 -0.243 0.000 2.402 199 N HA 0.008 -0.308 4.740 -8.426 0.000 0.174 199 N C -0.554 174.684 175.510 -0.454 0.000 1.027 199 N CA 0.260 53.047 53.050 -0.439 0.000 0.891 199 N CB 0.385 38.443 38.487 -0.715 0.000 1.016 199 N HN -0.033 nan 8.380 nan 0.000 0.439 200 F N 1.296 121.235 119.950 -0.019 0.000 2.404 200 F HA 0.477 -0.042 4.527 -8.409 0.000 0.354 200 F C 0.545 176.329 175.800 -0.028 0.000 1.122 200 F CA -1.224 56.764 58.000 -0.019 0.000 1.080 200 F CB 1.003 39.997 39.000 -0.010 0.000 1.131 200 F HN -0.156 nan 8.300 nan 0.000 0.471 201 A N 1.910 124.823 122.820 0.154 0.000 2.271 201 A HA 0.617 -0.119 4.320 -8.426 0.000 0.288 201 A C 0.190 177.785 177.584 0.019 0.000 1.094 201 A CA -0.575 51.500 52.037 0.064 0.000 0.828 201 A CB 0.216 19.243 19.000 0.046 0.000 1.091 201 A HN 0.662 nan 8.150 nan 0.000 0.493 202 S N 0.487 116.166 115.700 -0.035 0.000 2.562 202 S HA 0.267 -0.319 4.470 -8.426 0.000 0.281 202 S C -0.083 174.388 174.600 -0.216 0.000 1.333 202 S CA 0.059 58.159 58.200 -0.166 0.000 1.052 202 S CB 0.156 63.250 63.200 -0.177 0.000 0.884 202 S HN 0.623 nan 8.310 nan 0.000 0.506 203 E N 0.761 120.726 120.200 -0.393 0.000 2.288 203 E HA 0.459 -0.246 4.350 -8.426 0.000 0.268 203 E C -1.649 174.594 176.600 -0.595 0.000 0.885 203 E CA -0.622 55.602 56.400 -0.292 0.000 0.767 203 E CB 1.678 31.314 29.700 -0.108 0.000 1.220 203 E HN 0.564 nan 8.360 nan 0.000 0.427 204 Y N 0.630 120.881 120.300 -0.083 0.000 2.391 204 Y HA 0.308 -0.189 4.550 -8.411 0.000 0.341 204 Y C -0.671 175.209 175.900 -0.034 0.000 0.965 204 Y CA -1.085 56.940 58.100 -0.125 0.000 1.067 204 Y CB 0.965 39.362 38.460 -0.105 0.000 1.199 204 Y HN 0.430 nan 8.280 nan 0.000 0.450 205 Y N 1.442 121.674 120.300 -0.114 0.000 2.346 205 Y HA 0.573 4.784 4.550 -0.566 0.000 0.330 205 Y C 0.755 176.477 175.900 -0.298 0.000 1.178 205 Y CA -1.356 56.557 58.100 -0.312 0.000 1.331 205 Y CB 0.975 39.029 38.460 -0.677 0.000 1.253 205 Y HN 0.696 nan 8.280 nan 0.000 0.529 206 G N 1.867 110.775 108.800 0.180 0.000 2.659 206 G HA2 0.560 -0.536 3.960 -8.426 0.000 0.296 206 G HA3 0.560 -0.536 3.960 -8.426 0.000 0.296 206 G C -1.353 173.897 174.900 0.583 0.000 1.369 206 G CA -1.179 44.191 45.100 0.450 0.000 0.937 206 G HN 0.467 nan 8.290 nan 0.000 0.485 207 M N 1.390 121.262 119.600 0.453 0.000 2.200 207 M HA 0.335 -0.241 4.480 -8.426 0.000 0.355 207 M C 0.089 176.138 176.300 -0.417 0.000 1.283 207 M CA -0.074 55.219 55.300 -0.011 0.000 1.124 207 M CB 1.268 33.792 32.600 -0.127 0.000 1.625 207 M HN 0.415 nan 8.290 nan 0.000 0.463 208 I N 3.064 123.222 120.570 -0.687 0.000 2.566 208 I HA 0.547 -0.339 4.170 -8.426 0.000 0.303 208 I C -1.371 174.057 176.117 -1.149 0.000 0.983 208 I CA -0.466 60.267 61.300 -0.946 0.000 1.235 208 I CB 0.848 38.294 38.000 -0.922 0.000 1.386 208 I HN 0.515 nan 8.210 nan 0.000 0.494 209 F N 4.974 124.717 119.950 -0.345 0.000 2.613 209 F HA 0.514 -0.009 4.527 -8.416 0.000 0.310 209 F C -2.384 173.357 175.800 -0.098 0.000 1.085 209 F CA -2.245 55.644 58.000 -0.184 0.000 0.945 209 F CB 1.088 40.021 39.000 -0.111 0.000 1.298 209 F HN 0.233 nan 8.300 nan 0.000 0.455 210 P HA 0.053 nan 4.420 nan 0.000 0.270 210 P C -0.772 176.584 177.300 0.094 0.000 1.223 210 P CA -0.420 62.760 63.100 0.133 0.000 0.785 210 P CB 0.573 32.320 31.700 0.077 0.000 0.923 211 K N 2.739 123.161 120.400 0.038 0.000 2.524 211 K HA -0.031 -0.767 4.320 -8.426 0.000 0.279 211 K C 0.292 176.895 176.600 0.005 0.000 0.993 211 K CA 0.690 56.982 56.287 0.009 0.000 1.030 211 K CB -0.962 31.517 32.500 -0.034 0.000 0.891 211 K HN 0.389 nan 8.250 nan 0.000 0.488 212 N N 0.953 119.653 118.700 0.000 0.000 2.725 212 N HA -0.217 -0.533 4.740 -8.426 0.000 0.249 212 N C -0.977 174.510 175.510 -0.038 0.000 1.103 212 N CA 1.108 54.147 53.050 -0.019 0.000 0.707 212 N CB -1.598 36.879 38.487 -0.017 0.000 1.043 212 N HN 0.534 nan 8.380 nan 0.000 0.553 213 S N 0.528 116.197 115.700 -0.051 0.000 2.562 213 S HA 0.086 -0.500 4.470 -8.426 0.000 0.281 213 S C 1.473 175.973 174.600 -0.167 0.000 1.333 213 S CA -0.264 57.880 58.200 -0.093 0.000 1.052 213 S CB 0.747 63.895 63.200 -0.087 0.000 0.884 213 S HN 0.252 nan 8.310 nan 0.000 0.506 214 E N 4.749 124.869 120.200 -0.133 0.000 2.478 214 E HA -0.013 -0.718 4.350 -8.426 0.000 0.194 214 E C 1.457 177.950 176.600 -0.178 0.000 1.045 214 E CA 0.435 56.758 56.400 -0.129 0.000 0.868 214 E CB -0.277 29.379 29.700 -0.074 0.000 0.885 214 E HN 0.713 nan 8.360 nan 0.000 0.505 215 L N 0.744 121.810 121.223 -0.261 0.000 2.270 215 L HA 0.055 -0.661 4.340 -8.426 0.000 0.210 215 L C 2.719 179.263 176.870 -0.544 0.000 1.104 215 L CA 0.644 55.310 54.840 -0.291 0.000 0.804 215 L CB -0.355 41.614 42.059 -0.151 0.000 0.937 215 L HN 0.036 nan 8.230 nan 0.000 0.450 216 K N 1.169 120.989 120.400 -0.966 0.000 2.034 216 K HA -0.268 -1.004 4.320 -8.426 0.000 0.214 216 K C 2.120 178.507 176.600 -0.355 0.000 1.051 216 K CA 1.872 57.539 56.287 -1.034 0.000 0.931 216 K CB -0.165 31.876 32.500 -0.765 0.000 0.715 216 K HN 0.262 nan 8.250 nan 0.000 0.446 217 A N 1.168 123.847 122.820 -0.234 0.000 1.933 217 A HA -0.171 -0.907 4.320 -8.426 0.000 0.218 217 A C 1.942 179.483 177.584 -0.073 0.000 1.175 217 A CA 1.748 53.720 52.037 -0.109 0.000 0.628 217 A CB -0.370 18.579 19.000 -0.085 0.000 0.814 217 A HN 0.368 nan 8.150 nan 0.000 0.444 218 K N -0.548 119.797 120.400 -0.091 0.000 2.097 218 K HA -0.035 -0.771 4.320 -8.426 0.000 0.205 218 K C 1.852 178.444 176.600 -0.012 0.000 1.050 218 K CA 1.303 57.564 56.287 -0.045 0.000 0.938 218 K CB -0.243 32.230 32.500 -0.045 0.000 0.718 218 K HN 0.329 nan 8.250 nan 0.000 0.442 219 V N 1.789 121.698 119.914 -0.009 0.000 2.379 219 V HA -0.210 -1.146 4.120 -8.426 0.000 0.245 219 V C 1.592 177.740 176.094 0.090 0.000 1.044 219 V CA 1.736 64.083 62.300 0.079 0.000 1.036 219 V CB -0.370 31.602 31.823 0.248 0.000 0.664 219 V HN 0.248 nan 8.190 nan 0.000 0.453 220 D N -0.040 120.405 120.400 0.074 0.000 2.104 220 D HA -0.208 -0.624 4.640 -8.426 0.000 0.194 220 D C 2.194 178.527 176.300 0.055 0.000 0.994 220 D CA 1.699 55.747 54.000 0.080 0.000 0.830 220 D CB -0.118 40.716 40.800 0.057 0.000 0.959 220 D HN 0.495 nan 8.370 nan 0.000 0.452 221 E N 0.644 120.863 120.200 0.032 0.000 2.106 221 E HA -0.038 -0.744 4.350 -8.426 0.000 0.192 221 E C 1.831 178.451 176.600 0.033 0.000 0.984 221 E CA 1.339 57.754 56.400 0.025 0.000 0.806 221 E CB -0.302 29.405 29.700 0.012 0.000 0.750 221 E HN 0.151 nan 8.360 nan 0.000 0.458 222 A N 0.430 123.271 122.820 0.036 0.000 1.930 222 A HA -0.078 -0.813 4.320 -8.426 0.000 0.217 222 A C 2.155 179.771 177.584 0.054 0.000 1.175 222 A CA 1.335 53.396 52.037 0.039 0.000 0.627 222 A CB -0.712 18.306 19.000 0.031 0.000 0.815 222 A HN 0.386 nan 8.150 nan 0.000 0.443 223 L N -0.092 121.172 121.223 0.069 0.000 2.046 223 L HA -0.129 -0.845 4.340 -8.426 0.000 0.208 223 L C 2.166 179.083 176.870 0.079 0.000 1.077 223 L CA 2.224 57.120 54.840 0.093 0.000 0.747 223 L CB -0.540 41.594 42.059 0.125 0.000 0.896 223 L HN 0.334 nan 8.230 nan 0.000 0.432 224 K N -0.422 120.012 120.400 0.057 0.000 2.032 224 K HA -0.227 -0.963 4.320 -8.426 0.000 0.209 224 K C 2.113 178.738 176.600 0.043 0.000 1.048 224 K CA 1.782 58.092 56.287 0.038 0.000 0.927 224 K CB -0.503 32.014 32.500 0.028 0.000 0.712 224 K HN 0.533 nan 8.250 nan 0.000 0.441 225 N N 0.750 119.477 118.700 0.046 0.000 2.061 225 N HA -0.190 -0.506 4.740 -8.426 0.000 0.193 225 N C 1.723 177.273 175.510 0.067 0.000 1.030 225 N CA 1.485 54.564 53.050 0.048 0.000 0.856 225 N CB 0.072 38.584 38.487 0.042 0.000 1.023 225 N HN -0.047 nan 8.380 nan 0.000 0.424 226 V N 1.470 121.435 119.914 0.085 0.000 2.407 226 V HA -0.201 -1.137 4.120 -8.426 0.000 0.248 226 V C 2.299 178.493 176.094 0.167 0.000 1.055 226 V CA 1.328 63.702 62.300 0.124 0.000 1.049 226 V CB -0.336 31.570 31.823 0.139 0.000 0.662 226 V HN 0.319 nan 8.190 nan 0.000 0.455 227 I N 0.180 120.827 120.570 0.128 0.000 2.233 227 I HA -0.164 -1.050 4.170 -8.426 0.000 0.243 227 I C 2.348 178.511 176.117 0.076 0.000 1.093 227 I CA 1.287 62.641 61.300 0.089 0.000 1.380 227 I CB -0.522 37.449 38.000 -0.049 0.000 1.067 227 I HN 0.312 nan 8.210 nan 0.000 0.413 228 N N 0.792 119.524 118.700 0.054 0.000 2.166 228 N HA -0.149 -0.464 4.740 -8.426 0.000 0.186 228 N C 1.976 177.519 175.510 0.056 0.000 1.019 228 N CA 1.857 54.933 53.050 0.044 0.000 0.856 228 N CB -0.414 38.092 38.487 0.032 0.000 0.993 228 N HN 0.383 nan 8.380 nan 0.000 0.426 229 S N -0.954 114.787 115.700 0.068 0.000 2.522 229 S HA 0.157 -0.429 4.470 -8.426 0.000 0.227 229 S C 1.473 176.122 174.600 0.081 0.000 0.986 229 S CA 0.768 59.008 58.200 0.067 0.000 0.929 229 S CB -0.024 63.215 63.200 0.065 0.000 0.769 229 S HN 0.450 nan 8.310 nan 0.000 0.529 230 G N 1.231 110.095 108.800 0.107 0.000 2.157 230 G HA2 -0.318 -1.414 3.960 -8.426 0.000 0.248 230 G HA3 -0.318 -1.414 3.960 -8.426 0.000 0.248 230 G C 0.729 175.723 174.900 0.156 0.000 0.979 230 G CA 0.532 45.709 45.100 0.128 0.000 0.650 230 G HN 0.566 nan 8.290 nan 0.000 0.529 231 K N 0.078 120.573 120.400 0.159 0.000 2.025 231 K HA 0.024 -0.711 4.320 -8.426 0.000 0.207 231 K C 1.929 178.658 176.600 0.215 0.000 1.049 231 K CA 1.917 58.298 56.287 0.156 0.000 0.933 231 K CB -0.582 31.992 32.500 0.124 0.000 0.714 231 K HN 0.519 nan 8.250 nan 0.000 0.438 232 Y N 1.417 121.808 120.300 0.151 0.000 2.114 232 Y HA -0.309 -0.826 4.550 -8.445 0.000 0.282 232 Y C 2.059 178.160 175.900 0.335 0.000 1.165 232 Y CA 2.969 61.209 58.100 0.234 0.000 1.148 232 Y CB -0.717 37.885 38.460 0.237 0.000 0.972 232 Y HN 0.337 nan 8.280 nan 0.000 0.504 233 T N -2.156 112.665 114.554 0.446 0.000 2.788 233 T HA -0.183 -0.888 4.350 -8.426 0.000 0.268 233 T C 1.541 176.415 174.700 0.289 0.000 1.044 233 T CA 1.606 63.921 62.100 0.358 0.000 1.139 233 T CB -0.475 68.546 68.868 0.256 0.000 0.867 233 T HN 0.522 nan 8.240 nan 0.000 0.454 234 E N 1.012 121.343 120.200 0.219 0.000 2.072 234 E HA 0.008 -0.698 4.350 -8.426 0.000 0.191 234 E C 2.170 178.881 176.600 0.185 0.000 0.985 234 E CA 1.139 57.639 56.400 0.168 0.000 0.801 234 E CB -0.352 29.418 29.700 0.116 0.000 0.750 234 E HN 0.552 nan 8.360 nan 0.000 0.452 235 I N 0.105 120.798 120.570 0.206 0.000 2.252 235 I HA -0.268 -1.153 4.170 -8.426 0.000 0.245 235 I C 2.325 178.774 176.117 0.554 0.000 1.102 235 I CA 1.048 62.511 61.300 0.271 0.000 1.385 235 I CB -0.272 37.790 38.000 0.102 0.000 1.064 235 I HN 0.129 nan 8.210 nan 0.000 0.414 236 Y N 2.049 122.614 120.300 0.442 0.000 2.145 236 Y HA -0.259 -0.769 4.550 -8.434 0.000 0.286 236 Y C 2.544 178.744 175.900 0.500 0.000 1.145 236 Y CA 1.695 60.159 58.100 0.606 0.000 1.148 236 Y CB -0.012 38.650 38.460 0.337 0.000 0.981 236 Y HN -0.037 nan 8.280 nan 0.000 0.507 237 K N 0.206 120.922 120.400 0.528 0.000 2.147 237 K HA -0.221 -0.957 4.320 -8.426 0.000 0.205 237 K C 2.167 178.853 176.600 0.144 0.000 1.049 237 K CA 1.507 57.992 56.287 0.328 0.000 0.936 237 K CB -0.170 32.466 32.500 0.227 0.000 0.722 237 K HN 0.287 nan 8.250 nan 0.000 0.446 238 K N 0.098 120.533 120.400 0.057 0.000 2.057 238 K HA -0.167 -0.902 4.320 -8.426 0.000 0.207 238 K C 1.472 177.827 176.600 -0.409 0.000 1.049 238 K CA 1.476 57.622 56.287 -0.234 0.000 0.931 238 K CB -0.025 32.243 32.500 -0.387 0.000 0.714 238 K HN 0.205 nan 8.250 nan 0.000 0.440 239 W N -1.113 120.120 121.300 -0.111 0.000 2.812 239 W HA 0.151 -0.228 4.660 -8.398 0.000 0.263 239 W C 0.882 176.890 176.519 -0.852 0.000 1.284 239 W CA -0.345 56.702 57.345 -0.498 0.000 1.430 239 W CB 0.391 29.478 29.460 -0.622 0.000 1.088 239 W HN -0.017 nan 8.180 nan 0.000 0.623 240 F N -0.892 119.073 119.950 0.026 0.000 2.798 240 F HA 0.382 -0.153 4.527 -8.438 0.000 0.328 240 F C 1.761 177.571 175.800 0.016 0.000 1.098 240 F CA 0.251 58.213 58.000 -0.064 0.000 1.172 240 F CB 0.159 38.969 39.000 -0.316 0.000 1.072 240 F HN -0.099 nan 8.300 nan 0.000 0.555 241 G N 1.811 110.705 108.800 0.156 0.000 2.187 241 G HA2 -0.322 -1.418 3.960 -8.426 0.000 0.261 241 G HA3 -0.322 -1.418 3.960 -8.426 0.000 0.261 241 G C 0.171 175.168 174.900 0.162 0.000 1.000 241 G CA 0.973 46.143 45.100 0.117 0.000 0.718 241 G HN 0.528 nan 8.290 nan 0.000 0.519 242 K N -1.287 119.271 120.400 0.263 0.000 2.555 242 K HA 0.633 -0.103 4.320 -8.426 0.000 0.279 242 K C -0.791 176.007 176.600 0.332 0.000 0.986 242 K CA -1.238 55.199 56.287 0.250 0.000 0.880 242 K CB 1.494 34.126 32.500 0.220 0.000 1.474 242 K HN -0.062 nan 8.250 nan 0.000 0.433 243 E N 2.387 122.698 120.200 0.186 0.000 2.360 243 E HA 0.168 -0.538 4.350 -8.426 0.000 0.269 243 E C -2.055 174.508 176.600 -0.062 0.000 1.022 243 E CA -1.491 54.966 56.400 0.095 0.000 0.887 243 E CB 0.611 30.340 29.700 0.049 0.000 0.990 243 E HN 0.428 nan 8.360 nan 0.000 0.426 244 P HA 0.147 nan 4.420 nan 0.000 0.277 244 P C -0.671 176.447 177.300 -0.304 0.000 1.240 244 P CA -0.394 62.247 63.100 -0.766 0.000 0.798 244 P CB 0.821 31.859 31.700 -1.103 0.000 0.979 245 K N 2.452 122.702 120.400 -0.251 0.000 2.206 245 K HA 0.225 -0.511 4.320 -8.426 0.000 0.268 245 K C 1.165 177.680 176.600 -0.142 0.000 1.111 245 K CA -0.323 55.877 56.287 -0.144 0.000 0.955 245 K CB 0.069 32.507 32.500 -0.104 0.000 1.406 245 K HN 0.414 nan 8.250 nan 0.000 0.427 246 L N 1.712 122.861 121.223 -0.123 0.000 2.353 246 L HA -0.218 -0.933 4.340 -8.426 0.000 0.220 246 L C 1.662 178.473 176.870 -0.099 0.000 1.133 246 L CA 0.999 55.764 54.840 -0.126 0.000 0.798 246 L CB -0.396 41.600 42.059 -0.106 0.000 0.922 246 L HN 0.613 nan 8.230 nan 0.000 0.445 247 D N -0.318 120.038 120.400 -0.074 0.000 2.350 247 D HA -0.193 -0.608 4.640 -8.426 0.000 0.216 247 D C 1.911 178.185 176.300 -0.044 0.000 0.968 247 D CA 0.765 54.732 54.000 -0.055 0.000 0.894 247 D CB -0.210 40.565 40.800 -0.042 0.000 0.909 247 D HN 0.240 nan 8.370 nan 0.000 0.520 248 R N -0.149 120.326 120.500 -0.042 0.000 2.237 248 R HA 0.136 -0.580 4.340 -8.426 0.000 0.219 248 R C 1.713 178.035 176.300 0.038 0.000 1.080 248 R CA 0.524 56.637 56.100 0.022 0.000 0.995 248 R CB -0.112 30.175 30.300 -0.022 0.000 0.875 248 R HN 0.309 nan 8.270 nan 0.000 0.462 249 L N 0.050 121.247 121.223 -0.043 0.000 2.592 249 L HA 0.099 -0.617 4.340 -8.426 0.000 0.227 249 L C 1.150 177.959 176.870 -0.101 0.000 1.127 249 L CA 0.366 55.169 54.840 -0.063 0.000 0.884 249 L CB 0.128 42.134 42.059 -0.087 0.000 1.065 249 L HN -0.078 nan 8.230 nan 0.000 0.457 250 K N 0.092 120.432 120.400 -0.100 0.000 2.537 250 K HA 0.233 -0.503 4.320 -8.426 0.000 0.206 250 K C 0.244 176.773 176.600 -0.118 0.000 1.041 250 K CA -0.089 56.141 56.287 -0.096 0.000 1.090 250 K CB 0.712 33.172 32.500 -0.065 0.000 0.833 250 K HN 0.163 nan 8.250 nan 0.000 0.493 251 Q N 0.000 119.688 119.800 -0.186 0.000 2.315 251 Q HA 0.000 -0.716 4.340 -8.426 0.000 0.214 251 Q CA 0.000 55.686 55.803 -0.195 0.000 1.022 251 Q CB 0.000 28.608 28.738 -0.217 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481