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 1f92_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISX DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKEX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.076 176.117 -0.069 0.000 1.063 16 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 16 I CB 0.000 37.918 38.000 -0.136 0.000 1.214 17 I N 4.713 125.265 120.570 -0.029 0.000 2.496 17 I HA 0.475 4.642 4.170 -0.005 0.000 0.285 17 I C 1.349 177.437 176.117 -0.049 0.000 1.080 17 I CA 0.857 62.143 61.300 -0.024 0.000 1.404 17 I CB 0.185 38.193 38.000 0.013 0.000 1.403 17 I HN 0.872 nan 8.210 nan 0.000 0.539 18 G N 4.623 113.384 108.800 -0.065 0.000 2.552 18 G HA2 0.122 4.079 3.960 -0.005 0.000 0.265 18 G HA3 0.122 4.079 3.960 -0.005 0.000 0.265 18 G C 0.370 175.191 174.900 -0.131 0.000 1.234 18 G CA 0.181 45.235 45.100 -0.077 0.000 0.944 18 G HN 1.755 nan 8.290 nan 0.000 0.568 19 G N -1.258 107.476 108.800 -0.110 0.000 2.598 19 G HA2 0.314 4.271 3.960 -0.005 0.000 0.244 19 G HA3 0.314 4.271 3.960 -0.005 0.000 0.244 19 G C -0.179 174.619 174.900 -0.169 0.000 1.302 19 G CA 1.467 46.488 45.100 -0.133 0.000 0.903 19 G HN 2.093 nan 8.290 nan 0.000 0.575 20 E N -1.329 118.756 120.200 -0.192 0.000 2.393 20 E HA 0.684 5.031 4.350 -0.005 0.000 0.273 20 E C -0.980 175.475 176.600 -0.242 0.000 0.918 20 E CA -1.037 55.258 56.400 -0.174 0.000 0.773 20 E CB 1.491 31.154 29.700 -0.062 0.000 1.275 20 E HN 0.376 nan 8.360 nan 0.000 0.451 21 F N 0.590 120.505 119.950 -0.058 0.000 2.382 21 F HA 0.465 4.991 4.527 -0.002 0.000 0.331 21 F C 0.901 176.651 175.800 -0.083 0.000 1.121 21 F CA 0.493 58.449 58.000 -0.072 0.000 1.183 21 F CB 1.750 40.721 39.000 -0.047 0.000 1.207 21 F HN 0.355 nan 8.300 nan 0.000 0.555 22 T N 0.014 114.630 114.554 0.104 0.000 2.731 22 T HA 0.539 4.886 4.350 -0.005 0.000 0.300 22 T C -0.909 173.777 174.700 -0.023 0.000 1.283 22 T CA -0.599 61.501 62.100 -0.001 0.000 1.005 22 T CB 1.254 70.072 68.868 -0.083 0.000 1.420 22 T HN 0.702 nan 8.240 nan 0.000 0.503 23 T N 0.301 114.825 114.554 -0.050 0.000 2.942 23 T HA 0.552 4.899 4.350 -0.005 0.000 0.289 23 T C 1.030 175.678 174.700 -0.086 0.000 1.044 23 T CA -0.696 61.377 62.100 -0.044 0.000 1.023 23 T CB 1.229 70.083 68.868 -0.022 0.000 1.123 23 T HN 0.366 nan 8.240 nan 0.000 0.512 24 I N 0.662 121.202 120.570 -0.051 0.000 2.916 24 I HA 0.006 4.173 4.170 -0.005 0.000 0.267 24 I C 2.063 178.115 176.117 -0.109 0.000 1.263 24 I CA 1.080 62.339 61.300 -0.069 0.000 1.471 24 I CB -0.681 37.341 38.000 0.036 0.000 1.089 24 I HN 0.771 nan 8.210 nan 0.000 0.468 25 E N 0.021 120.175 120.200 -0.076 0.000 2.268 25 E HA -0.155 4.192 4.350 -0.005 0.000 0.195 25 E C 1.484 178.013 176.600 -0.119 0.000 0.995 25 E CA 0.897 57.254 56.400 -0.071 0.000 0.836 25 E CB -0.083 29.595 29.700 -0.035 0.000 0.763 25 E HN 0.496 nan 8.360 nan 0.000 0.491 26 N N 0.087 118.695 118.700 -0.153 0.000 2.392 26 N HA -0.016 4.721 4.740 -0.005 0.000 0.177 26 N C 0.115 175.403 175.510 -0.370 0.000 1.066 26 N CA 0.532 53.475 53.050 -0.179 0.000 0.895 26 N CB 0.639 39.055 38.487 -0.118 0.000 0.988 26 N HN 0.082 nan 8.380 nan 0.000 0.457 27 Q N 0.367 119.872 119.800 -0.491 0.000 2.719 27 Q HA 0.248 4.585 4.340 -0.005 0.000 0.376 27 Q C -1.968 173.510 176.000 -0.870 0.000 0.856 27 Q CA -1.316 53.943 55.803 -0.908 0.000 1.038 27 Q CB 1.311 29.716 28.738 -0.555 0.000 1.418 27 Q HN 0.213 nan 8.270 nan 0.000 0.395 28 P HA -0.153 nan 4.420 nan 0.000 0.222 28 P C 0.547 177.784 177.300 -0.105 0.000 1.142 28 P CA 1.249 64.174 63.100 -0.291 0.000 0.788 28 P CB -0.136 31.490 31.700 -0.124 0.000 0.767 29 W N -2.133 119.247 121.300 0.133 0.000 3.290 29 W HA 0.359 5.017 4.660 -0.003 0.000 0.287 29 W C 0.509 177.121 176.519 0.156 0.000 1.288 29 W CA -1.164 56.253 57.345 0.120 0.000 1.725 29 W CB -1.544 27.974 29.460 0.097 0.000 1.103 29 W HN -0.270 nan 8.180 nan 0.000 0.670 30 F N 2.991 122.898 119.950 -0.073 0.000 2.504 30 F HA 0.467 4.990 4.527 -0.006 0.000 0.369 30 F C 0.401 176.291 175.800 0.149 0.000 1.082 30 F CA -0.651 57.391 58.000 0.069 0.000 1.216 30 F CB 0.536 39.499 39.000 -0.063 0.000 1.108 30 F HN -0.016 nan 8.300 nan 0.000 0.554 31 A N 5.221 127.627 122.820 -0.690 0.000 2.330 31 A HA 0.817 5.134 4.320 -0.005 0.000 0.327 31 A C -1.053 176.121 177.584 -0.683 0.000 1.155 31 A CA -0.395 51.388 52.037 -0.424 0.000 0.803 31 A CB 0.871 19.763 19.000 -0.180 0.000 1.208 31 A HN 1.065 nan 8.150 nan 0.000 0.477 32 A N 2.763 125.540 122.820 -0.072 0.000 2.273 32 A HA 0.680 4.997 4.320 -0.005 0.000 0.315 32 A C -0.536 177.195 177.584 0.245 0.000 1.256 32 A CA -0.343 51.843 52.037 0.248 0.000 0.851 32 A CB 0.026 19.439 19.000 0.689 0.000 1.172 32 A HN 0.721 nan 8.150 nan 0.000 0.508 33 I N 2.855 123.385 120.570 -0.067 0.000 2.339 33 I HA 0.385 4.552 4.170 -0.005 0.000 0.290 33 I C -0.900 175.107 176.117 -0.184 0.000 0.994 33 I CA -0.373 60.925 61.300 -0.004 0.000 1.191 33 I CB 0.884 38.886 38.000 0.003 0.000 1.343 33 I HN 0.649 nan 8.210 nan 0.000 0.458 34 Y N 4.521 124.924 120.300 0.171 0.000 2.567 34 Y HA 0.637 5.185 4.550 -0.004 0.000 0.333 34 Y C 0.135 176.180 175.900 0.241 0.000 1.106 34 Y CA -0.930 57.280 58.100 0.184 0.000 1.157 34 Y CB 1.689 40.294 38.460 0.243 0.000 1.277 34 Y HN 0.441 nan 8.280 nan 0.000 0.490 35 R N 1.564 122.246 120.500 0.302 0.000 2.437 35 R HA 0.444 4.781 4.340 -0.005 0.000 0.310 35 R C -0.958 175.369 176.300 0.044 0.000 0.955 35 R CA -0.790 55.345 56.100 0.059 0.000 0.851 35 R CB 0.973 31.262 30.300 -0.017 0.000 1.161 35 R HN 0.749 nan 8.270 nan 0.000 0.446 36 R N 2.084 122.562 120.500 -0.037 0.000 2.442 36 R HA 0.066 4.403 4.340 -0.005 0.000 0.291 36 R C -0.158 176.126 176.300 -0.027 0.000 1.069 36 R CA 0.437 56.531 56.100 -0.010 0.000 1.022 36 R CB 0.980 31.263 30.300 -0.029 0.000 0.976 36 R HN 0.992 nan 8.270 nan 0.000 0.443 37 S N 0.559 116.277 115.700 0.031 0.000 4.218 37 S HA -0.186 4.281 4.470 -0.005 0.000 0.818 37 S C -0.160 174.480 174.600 0.066 0.000 1.245 37 S CA -0.172 58.057 58.200 0.048 0.000 0.988 37 S CB -0.187 63.044 63.200 0.051 0.000 1.713 37 S HN 0.380 nan 8.310 nan 0.000 0.312 38 V N 4.989 124.960 119.914 0.095 0.000 2.327 38 V HA 0.483 4.600 4.120 -0.005 0.000 0.272 38 V C 0.910 177.160 176.094 0.261 0.000 1.019 38 V CA -0.107 62.284 62.300 0.152 0.000 0.814 38 V CB 0.792 32.681 31.823 0.111 0.000 1.040 38 V HN 1.255 nan 8.190 nan 0.000 0.440 39 T N 1.193 115.894 114.554 0.245 0.000 2.882 39 T HA 0.487 4.834 4.350 -0.005 0.000 0.287 39 T C -0.407 174.504 174.700 0.351 0.000 1.014 39 T CA -0.306 61.964 62.100 0.283 0.000 1.049 39 T CB 1.204 70.192 68.868 0.199 0.000 1.001 39 T HN 0.401 nan 8.240 nan 0.000 0.525 40 Y N 1.832 122.232 120.300 0.167 0.000 2.309 40 Y HA 0.452 4.999 4.550 -0.005 0.000 0.327 40 Y C 0.514 176.414 175.900 -0.000 0.000 1.172 40 Y CA -0.355 57.673 58.100 -0.121 0.000 1.280 40 Y CB 0.711 39.051 38.460 -0.200 0.000 1.234 40 Y HN 0.491 nan 8.280 nan 0.000 0.512 41 V N 3.059 122.570 119.914 -0.671 0.000 2.784 41 V HA 0.126 4.243 4.120 -0.005 0.000 0.231 41 V C 0.041 175.761 176.094 -0.622 0.000 1.128 41 V CA 0.381 62.434 62.300 -0.411 0.000 1.178 41 V CB 0.333 32.051 31.823 -0.174 0.000 0.943 41 V HN 0.828 nan 8.190 nan 0.000 0.500 42 c N -1.277 116.816 118.600 -0.845 0.000 3.332 42 c HA 0.740 5.307 4.570 -0.005 0.000 0.329 42 c C 0.595 174.474 174.090 -0.351 0.000 1.434 42 c CA -0.585 55.434 56.329 -0.516 0.000 1.314 42 c CB 0.992 43.232 42.510 -0.450 0.000 1.664 42 c HN 0.615 nan 8.230 nan 0.000 0.457 43 G N -0.346 108.467 108.800 0.022 0.000 2.535 43 G HA2 0.734 4.691 3.960 -0.005 0.000 0.303 43 G HA3 0.734 4.691 3.960 -0.005 0.000 0.303 43 G C -0.229 174.644 174.900 -0.045 0.000 1.237 43 G CA 0.299 45.477 45.100 0.129 0.000 0.986 43 G HN 1.420 nan 8.290 nan 0.000 0.494 44 G N -1.962 106.731 108.800 -0.178 0.000 2.559 44 G HA2 0.539 4.496 3.960 -0.005 0.000 0.291 44 G HA3 0.539 4.496 3.960 -0.005 0.000 0.291 44 G C -1.371 173.517 174.900 -0.020 0.000 1.424 44 G CA -0.309 44.755 45.100 -0.060 0.000 0.786 44 G HN 0.920 nan 8.290 nan 0.000 0.485 45 S N -0.645 115.101 115.700 0.076 0.000 2.571 45 S HA 0.480 4.947 4.470 -0.005 0.000 0.284 45 S C -0.921 173.756 174.600 0.128 0.000 1.128 45 S CA -0.512 57.791 58.200 0.171 0.000 0.970 45 S CB 1.786 65.095 63.200 0.180 0.000 1.039 45 S HN 0.761 nan 8.310 nan 0.000 0.485 46 L N 4.798 126.120 121.223 0.165 0.000 2.385 46 L HA 0.407 4.744 4.340 -0.005 0.000 0.281 46 L C 0.677 177.620 176.870 0.121 0.000 1.106 46 L CA 0.188 55.099 54.840 0.118 0.000 0.856 46 L CB -0.078 42.050 42.059 0.115 0.000 1.186 46 L HN 0.823 nan 8.230 nan 0.000 0.453 47 I N 0.921 121.554 120.570 0.105 0.000 3.941 47 I HA 0.362 4.529 4.170 -0.005 0.000 0.321 47 I C 0.548 176.720 176.117 0.091 0.000 1.284 47 I CA 0.059 61.405 61.300 0.077 0.000 1.226 47 I CB 0.245 38.276 38.000 0.052 0.000 1.045 47 I HN 0.575 nan 8.210 nan 0.000 0.420 48 S N -0.029 115.750 115.700 0.132 0.000 2.567 48 S HA 0.470 4.937 4.470 -0.005 0.000 0.270 48 S C -2.405 172.251 174.600 0.093 0.000 1.152 48 S CA -0.774 57.511 58.200 0.143 0.000 0.835 48 S CB 1.547 64.902 63.200 0.257 0.000 1.115 48 S HN -0.184 nan 8.310 nan 0.000 0.459 49 P HA -0.006 nan 4.420 nan 0.000 0.217 49 P C 0.612 177.840 177.300 -0.120 0.000 1.148 49 P CA 1.285 64.377 63.100 -0.014 0.000 0.828 49 P CB -0.026 31.680 31.700 0.011 0.000 0.783 50 c N -4.711 113.806 118.600 -0.138 0.000 3.104 50 c HA 0.304 4.871 4.570 -0.005 0.000 0.284 50 c C 0.103 173.822 174.090 -0.619 0.000 1.326 50 c CA -0.686 55.408 56.329 -0.392 0.000 1.725 50 c CB -1.580 40.666 42.510 -0.440 0.000 2.156 50 c HN 0.194 nan 8.230 nan 0.000 0.638 51 W N -0.124 121.105 121.300 -0.118 0.000 2.883 51 W HA 0.639 5.296 4.660 -0.005 0.000 0.335 51 W C -0.865 175.596 176.519 -0.096 0.000 1.083 51 W CA -0.595 56.689 57.345 -0.101 0.000 1.233 51 W CB 1.242 30.662 29.460 -0.067 0.000 1.412 51 W HN -0.329 nan 8.180 nan 0.000 0.490 52 V N 5.005 125.029 119.914 0.185 0.000 2.656 52 V HA 0.477 4.594 4.120 -0.005 0.000 0.307 52 V C -0.565 175.602 176.094 0.120 0.000 1.051 52 V CA -1.136 61.216 62.300 0.087 0.000 0.893 52 V CB 1.910 33.723 31.823 -0.017 0.000 0.999 52 V HN 0.536 nan 8.190 nan 0.000 0.426 53 I N 3.061 123.691 120.570 0.099 0.000 2.460 53 I HA 0.736 4.903 4.170 -0.005 0.000 0.298 53 I C 0.153 176.318 176.117 0.081 0.000 0.989 53 I CA 0.555 61.913 61.300 0.097 0.000 1.173 53 I CB 1.912 39.966 38.000 0.089 0.000 1.338 53 I HN 0.785 nan 8.210 nan 0.000 0.456 54 S N 4.454 120.207 115.700 0.089 0.000 3.341 54 S HA 0.834 5.301 4.470 -0.005 0.000 0.326 54 S C -1.350 173.275 174.600 0.043 0.000 1.178 54 S CA -0.194 58.058 58.200 0.086 0.000 1.002 54 S CB 1.264 64.570 63.200 0.177 0.000 1.385 54 S HN 0.771 nan 8.310 nan 0.000 0.710 55 A N 0.874 123.681 122.820 -0.022 0.000 2.318 55 A HA 0.607 4.924 4.320 -0.005 0.000 0.324 55 A C 0.762 178.249 177.584 -0.162 0.000 1.170 55 A CA -0.215 51.744 52.037 -0.130 0.000 0.810 55 A CB 0.825 19.681 19.000 -0.240 0.000 1.198 55 A HN 0.689 nan 8.150 nan 0.000 0.484 56 T N 1.045 115.518 114.554 -0.135 0.000 2.720 56 T HA -0.175 4.172 4.350 -0.005 0.000 0.268 56 T C 1.775 176.229 174.700 -0.410 0.000 1.037 56 T CA 2.114 64.101 62.100 -0.188 0.000 1.144 56 T CB -0.529 68.150 68.868 -0.315 0.000 0.864 56 T HN 0.899 nan 8.240 nan 0.000 0.444 57 H N -0.401 118.372 119.070 -0.494 0.000 2.492 57 H HA -0.071 4.482 4.556 -0.005 0.000 0.296 57 H C 1.930 177.094 175.328 -0.273 0.000 1.095 57 H CA 1.250 57.098 56.048 -0.333 0.000 1.281 57 H CB -0.900 28.940 29.762 0.130 0.000 1.374 57 H HN 0.390 nan 8.280 nan 0.000 0.545 58 c N 0.489 118.562 118.600 -0.879 0.000 2.448 58 c HA 0.116 4.683 4.570 -0.005 0.000 0.280 58 c C 0.700 174.216 174.090 -0.957 0.000 1.398 58 c CA 0.011 55.709 56.329 -1.053 0.000 1.774 58 c CB -1.110 40.435 42.510 -1.609 0.000 1.888 58 c HN 0.354 nan 8.230 nan 0.000 0.519 59 F N -0.041 119.799 119.950 -0.184 0.000 2.661 59 F HA 0.543 5.067 4.527 -0.006 0.000 0.347 59 F C -1.580 174.211 175.800 -0.015 0.000 1.086 59 F CA -1.737 56.210 58.000 -0.088 0.000 1.016 59 F CB -0.370 38.486 39.000 -0.240 0.000 1.368 59 F HN -0.275 nan 8.300 nan 0.000 0.505 60 P HA 0.244 nan 4.420 nan 0.000 0.322 60 P C -0.520 176.885 177.300 0.175 0.000 1.305 60 P CA -0.116 63.092 63.100 0.179 0.000 1.114 60 P CB 0.876 32.645 31.700 0.115 0.000 1.600 61 K N 0.554 121.052 120.400 0.162 0.000 2.284 61 K HA 0.018 4.335 4.320 -0.005 0.000 0.243 61 K C 0.919 177.626 176.600 0.178 0.000 1.075 61 K CA -0.136 56.216 56.287 0.109 0.000 0.868 61 K CB 0.093 32.613 32.500 0.034 0.000 1.157 61 K HN -0.238 nan 8.250 nan 0.000 0.512 62 E N 0.447 120.679 120.200 0.053 0.000 3.729 62 E HA -0.289 4.058 4.350 -0.005 0.000 0.234 62 E C 0.723 177.304 176.600 -0.033 0.000 0.708 62 E CA 1.974 58.381 56.400 0.012 0.000 0.924 62 E CB -0.947 28.751 29.700 -0.003 0.000 1.497 62 E HN 0.566 nan 8.360 nan 0.000 0.422 63 D N -1.125 119.201 120.400 -0.124 0.000 2.349 63 D HA -0.016 4.621 4.640 -0.005 0.000 0.224 63 D C 0.265 176.331 176.300 -0.389 0.000 1.029 63 D CA 0.426 54.254 54.000 -0.286 0.000 0.879 63 D CB -0.053 40.490 40.800 -0.429 0.000 0.906 63 D HN 0.326 nan 8.370 nan 0.000 0.528 64 Y N -0.223 120.107 120.300 0.051 0.000 2.420 64 Y HA 0.513 5.060 4.550 -0.005 0.000 0.334 64 Y C 0.432 176.366 175.900 0.058 0.000 1.094 64 Y CA -0.843 57.300 58.100 0.073 0.000 1.126 64 Y CB 1.884 40.374 38.460 0.050 0.000 1.217 64 Y HN -0.343 nan 8.280 nan 0.000 0.462 65 I N 2.801 123.543 120.570 0.287 0.000 2.499 65 I HA 0.374 4.541 4.170 -0.005 0.000 0.288 65 I C -1.344 174.900 176.117 0.211 0.000 1.048 65 I CA -0.935 60.458 61.300 0.155 0.000 1.062 65 I CB 1.928 39.980 38.000 0.086 0.000 1.238 65 I HN 0.233 nan 8.210 nan 0.000 0.426 66 V N 6.529 126.502 119.914 0.097 0.000 2.417 66 V HA 0.390 4.507 4.120 -0.005 0.000 0.291 66 V C -0.974 175.191 176.094 0.117 0.000 1.024 66 V CA -0.608 61.784 62.300 0.153 0.000 0.861 66 V CB 1.470 33.342 31.823 0.083 0.000 0.985 66 V HN 0.408 nan 8.190 nan 0.000 0.436 67 Y N 4.721 125.204 120.300 0.305 0.000 2.377 67 Y HA 0.709 5.256 4.550 -0.004 0.000 0.339 67 Y C -0.044 176.012 175.900 0.260 0.000 1.011 67 Y CA -0.633 57.643 58.100 0.293 0.000 1.093 67 Y CB 1.819 40.460 38.460 0.301 0.000 1.201 67 Y HN 0.420 nan 8.280 nan 0.000 0.455 68 L N 1.741 123.231 121.223 0.445 0.000 2.386 68 L HA 0.593 4.930 4.340 -0.005 0.000 0.271 68 L C 0.480 177.522 176.870 0.287 0.000 0.993 68 L CA -0.860 54.173 54.840 0.321 0.000 0.819 68 L CB 2.158 44.401 42.059 0.307 0.000 1.294 68 L HN 0.885 nan 8.230 nan 0.000 0.414 69 G N 1.903 110.839 108.800 0.227 0.000 2.182 69 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.248 69 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.248 69 G C -0.026 174.986 174.900 0.188 0.000 1.042 69 G CA 0.069 45.273 45.100 0.174 0.000 0.775 69 G HN 0.619 nan 8.290 nan 0.000 0.501 70 R N -0.150 120.504 120.500 0.256 0.000 2.343 70 R HA 0.621 4.958 4.340 -0.005 0.000 0.320 70 R C 1.049 177.542 176.300 0.323 0.000 0.956 70 R CA -0.112 56.139 56.100 0.251 0.000 0.836 70 R CB 0.848 31.307 30.300 0.265 0.000 1.151 70 R HN 0.056 nan 8.270 nan 0.000 0.450 71 S N 2.813 118.653 115.700 0.233 0.000 2.503 71 S HA 0.212 4.679 4.470 -0.005 0.000 0.215 71 S C 0.288 175.115 174.600 0.377 0.000 1.003 71 S CA 0.183 58.525 58.200 0.238 0.000 0.910 71 S CB 0.246 63.511 63.200 0.108 0.000 0.790 71 S HN 0.517 nan 8.310 nan 0.000 0.514 72 R N 0.487 121.150 120.500 0.272 0.000 2.711 72 R HA 0.421 4.758 4.340 -0.005 0.000 0.284 72 R C 0.620 176.831 176.300 -0.149 0.000 0.968 72 R CA -0.466 55.718 56.100 0.141 0.000 0.924 72 R CB 1.198 31.518 30.300 0.035 0.000 1.162 72 R HN 0.109 nan 8.270 nan 0.000 0.465 73 L N 1.504 122.490 121.223 -0.394 0.000 1.976 73 L HA -0.157 4.180 4.340 -0.005 0.000 0.209 73 L C 0.744 177.505 176.870 -0.182 0.000 1.071 73 L CA 1.606 56.100 54.840 -0.576 0.000 0.746 73 L CB 0.011 41.781 42.059 -0.482 0.000 0.890 73 L HN 0.641 nan 8.230 nan 0.000 0.432 74 N N -0.471 118.157 118.700 -0.120 0.000 2.235 74 N HA 0.063 4.800 4.740 -0.005 0.000 0.209 74 N C -0.308 175.141 175.510 -0.101 0.000 1.122 74 N CA 0.262 53.265 53.050 -0.079 0.000 0.845 74 N CB 0.692 39.158 38.487 -0.036 0.000 1.004 74 N HN 0.271 nan 8.380 nan 0.000 0.499 75 S N -0.614 115.016 115.700 -0.116 0.000 2.627 75 S HA 0.441 4.908 4.470 -0.005 0.000 0.283 75 S C -0.489 174.039 174.600 -0.120 0.000 1.127 75 S CA -1.053 57.086 58.200 -0.101 0.000 0.863 75 S CB 1.844 65.008 63.200 -0.060 0.000 1.121 75 S HN -0.038 nan 8.310 nan 0.000 0.479 76 N N 0.843 119.487 118.700 -0.093 0.000 2.444 76 N HA 0.368 5.105 4.740 -0.005 0.000 0.255 76 N C -0.759 174.733 175.510 -0.031 0.000 1.255 76 N CA 0.103 53.108 53.050 -0.075 0.000 0.933 76 N CB 0.741 39.202 38.487 -0.043 0.000 1.143 76 N HN 0.657 nan 8.380 nan 0.000 0.453 77 T N 0.498 115.050 114.554 -0.004 0.000 2.886 77 T HA 0.140 4.487 4.350 -0.005 0.000 0.292 77 T C -0.266 174.453 174.700 0.031 0.000 1.012 77 T CA -0.852 61.262 62.100 0.022 0.000 0.982 77 T CB 1.569 70.467 68.868 0.051 0.000 1.018 77 T HN 0.409 nan 8.240 nan 0.000 0.451 78 Q N 1.358 121.173 119.800 0.025 0.000 2.263 78 Q HA 0.412 4.749 4.340 -0.005 0.000 0.289 78 Q C 1.048 177.070 176.000 0.038 0.000 1.061 78 Q CA 0.362 56.181 55.803 0.025 0.000 0.927 78 Q CB -0.019 28.730 28.738 0.017 0.000 1.154 78 Q HN 1.034 nan 8.270 nan 0.000 0.378 79 G N 1.842 110.666 108.800 0.041 0.000 2.175 79 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.244 79 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.244 79 G C -0.076 174.870 174.900 0.076 0.000 0.982 79 G CA 0.172 45.302 45.100 0.051 0.000 0.641 79 G HN 0.936 nan 8.290 nan 0.000 0.527 80 E N 0.411 120.666 120.200 0.091 0.000 2.404 80 E HA 0.581 4.928 4.350 -0.005 0.000 0.261 80 E C 0.082 176.764 176.600 0.136 0.000 1.074 80 E CA -0.260 56.229 56.400 0.148 0.000 0.917 80 E CB 0.615 30.417 29.700 0.170 0.000 0.965 80 E HN 0.094 nan 8.360 nan 0.000 0.433 81 M N 2.174 121.881 119.600 0.178 0.000 2.326 81 M HA 0.300 4.777 4.480 -0.005 0.000 0.306 81 M C -0.678 175.557 176.300 -0.107 0.000 1.054 81 M CA -0.762 54.536 55.300 -0.005 0.000 0.922 81 M CB 1.770 34.380 32.600 0.017 0.000 1.632 81 M HN 0.628 nan 8.290 nan 0.000 0.436 82 K N 2.484 122.629 120.400 -0.425 0.000 2.185 82 K HA 0.712 5.029 4.320 -0.005 0.000 0.269 82 K C -1.728 174.437 176.600 -0.725 0.000 0.987 82 K CA -0.104 55.817 56.287 -0.610 0.000 0.865 82 K CB 1.017 33.226 32.500 -0.484 0.000 1.090 82 K HN 0.459 nan 8.250 nan 0.000 0.450 83 F N 1.242 121.020 119.950 -0.286 0.000 2.603 83 F HA 0.363 4.887 4.527 -0.004 0.000 0.317 83 F C 0.223 175.935 175.800 -0.147 0.000 1.066 83 F CA -0.915 56.982 58.000 -0.171 0.000 0.941 83 F CB 1.842 40.766 39.000 -0.128 0.000 1.291 83 F HN 0.375 nan 8.300 nan 0.000 0.472 84 E N 0.628 120.891 120.200 0.105 0.000 2.222 84 E HA 0.466 4.813 4.350 -0.005 0.000 0.267 84 E C -1.173 175.443 176.600 0.027 0.000 0.963 84 E CA -0.841 55.582 56.400 0.038 0.000 0.837 84 E CB 2.640 32.343 29.700 0.005 0.000 1.183 84 E HN 0.217 nan 8.360 nan 0.000 0.403 85 V N 2.242 122.161 119.914 0.008 0.000 2.320 85 V HA 0.012 4.129 4.120 -0.005 0.000 0.265 85 V C 1.457 177.515 176.094 -0.060 0.000 1.048 85 V CA 0.130 62.403 62.300 -0.046 0.000 0.865 85 V CB 0.759 32.559 31.823 -0.038 0.000 1.043 85 V HN 0.748 nan 8.190 nan 0.000 0.474 86 E N 4.567 124.703 120.200 -0.107 0.000 2.204 86 E HA -0.079 4.268 4.350 -0.005 0.000 0.194 86 E C 0.762 177.306 176.600 -0.094 0.000 0.989 86 E CA 0.719 57.056 56.400 -0.106 0.000 0.824 86 E CB 0.265 29.872 29.700 -0.155 0.000 0.756 86 E HN 0.799 nan 8.360 nan 0.000 0.477 87 N N -0.496 118.134 118.700 -0.116 0.000 2.493 87 N HA 0.156 4.893 4.740 -0.005 0.000 0.279 87 N C -2.183 173.299 175.510 -0.047 0.000 1.082 87 N CA -0.574 52.443 53.050 -0.056 0.000 0.963 87 N CB 1.139 39.614 38.487 -0.021 0.000 1.627 87 N HN -0.020 nan 8.380 nan 0.000 0.499 88 L N 5.641 126.838 121.223 -0.044 0.000 2.276 88 L HA 0.599 4.936 4.340 -0.005 0.000 0.286 88 L C -1.226 175.628 176.870 -0.027 0.000 1.024 88 L CA -0.355 54.422 54.840 -0.106 0.000 0.826 88 L CB 0.764 42.721 42.059 -0.170 0.000 1.211 88 L HN 0.476 nan 8.230 nan 0.000 0.422 89 I N 6.570 127.147 120.570 0.011 0.000 2.328 89 I HA 0.318 4.485 4.170 -0.005 0.000 0.287 89 I C -0.602 175.588 176.117 0.122 0.000 1.012 89 I CA -0.403 60.936 61.300 0.065 0.000 1.195 89 I CB 1.023 39.041 38.000 0.030 0.000 1.350 89 I HN 0.464 nan 8.210 nan 0.000 0.464 90 L N 5.381 126.680 121.223 0.127 0.000 2.322 90 L HA 0.400 4.737 4.340 -0.005 0.000 0.279 90 L C 0.054 177.058 176.870 0.222 0.000 1.036 90 L CA -0.899 54.025 54.840 0.141 0.000 0.807 90 L CB 1.162 43.269 42.059 0.080 0.000 1.226 90 L HN 0.499 nan 8.230 nan 0.000 0.433 91 H N 2.155 121.247 119.070 0.036 0.000 2.929 91 H HA -0.023 4.530 4.556 -0.005 0.000 0.317 91 H C 0.939 176.324 175.328 0.096 0.000 1.031 91 H CA 0.473 56.488 56.048 -0.055 0.000 1.466 91 H CB 0.876 30.364 29.762 -0.456 0.000 1.482 91 H HN 0.505 nan 8.280 nan 0.000 0.561 92 K N 2.975 123.380 120.400 0.008 0.000 2.152 92 K HA -0.155 4.162 4.320 -0.005 0.000 0.206 92 K C 0.256 176.971 176.600 0.191 0.000 1.048 92 K CA 1.673 58.024 56.287 0.106 0.000 0.933 92 K CB 0.237 32.782 32.500 0.076 0.000 0.721 92 K HN 0.707 nan 8.250 nan 0.000 0.447 93 D N -0.035 120.566 120.400 0.335 0.000 2.336 93 D HA -0.053 4.584 4.640 -0.005 0.000 0.228 93 D C -0.427 176.023 176.300 0.249 0.000 1.120 93 D CA -0.083 54.095 54.000 0.297 0.000 0.839 93 D CB -0.172 40.805 40.800 0.294 0.000 0.932 93 D HN 0.207 nan 8.370 nan 0.000 0.509 94 Y N 2.566 122.964 120.300 0.164 0.000 2.610 94 Y HA 0.117 4.664 4.550 -0.005 0.000 0.332 94 Y C 0.254 176.180 175.900 0.043 0.000 1.201 94 Y CA -0.230 57.915 58.100 0.074 0.000 1.465 94 Y CB 0.449 38.948 38.460 0.066 0.000 1.283 94 Y HN -0.140 nan 8.280 nan 0.000 0.563 95 S N 4.058 119.269 115.700 -0.814 0.000 2.550 95 S HA 0.935 5.402 4.470 -0.005 0.000 0.270 95 S C -1.248 172.862 174.600 -0.817 0.000 1.145 95 S CA -0.601 57.208 58.200 -0.652 0.000 0.852 95 S CB 1.431 64.448 63.200 -0.306 0.000 1.119 95 S HN 1.174 nan 8.310 nan 0.000 0.465 96 A N 1.394 123.842 122.820 -0.619 0.000 2.469 96 A HA 0.780 5.097 4.320 -0.005 0.000 0.299 96 A C 0.833 178.171 177.584 -0.410 0.000 1.098 96 A CA -1.177 50.447 52.037 -0.688 0.000 0.737 96 A CB 0.526 19.026 19.000 -0.833 0.000 1.312 96 A HN 0.969 nan 8.150 nan 0.000 0.414 97 L N 0.854 121.914 121.223 -0.271 0.000 2.054 97 L HA -0.270 4.067 4.340 -0.005 0.000 0.220 97 L C 1.890 178.157 176.870 -1.005 0.000 1.081 97 L CA 1.835 56.447 54.840 -0.381 0.000 0.780 97 L CB -0.761 41.166 42.059 -0.220 0.000 0.893 97 L HN 0.820 nan 8.230 nan 0.000 0.438 98 A N -0.464 121.547 122.820 -1.348 0.000 2.511 98 A HA 0.107 4.424 4.320 -0.005 0.000 0.242 98 A C -0.206 176.676 177.584 -1.170 0.000 1.069 98 A CA 0.155 51.053 52.037 -1.899 0.000 0.763 98 A CB -0.220 18.149 19.000 -1.052 0.000 1.001 98 A HN 0.342 nan 8.150 nan 0.000 0.498 99 H N 2.499 120.739 119.070 -1.382 0.000 2.762 99 H HA 0.213 4.766 4.556 -0.005 0.000 0.310 99 H C -0.659 174.390 175.328 -0.464 0.000 1.004 99 H CA -0.591 55.066 56.048 -0.652 0.000 1.267 99 H CB 0.625 30.221 29.762 -0.277 0.000 1.437 99 H HN 0.771 nan 8.280 nan 0.000 0.498 100 H N 2.946 121.874 119.070 -0.237 0.000 2.582 100 H HA -0.003 4.550 4.556 -0.005 0.000 0.345 100 H C 0.620 175.903 175.328 -0.074 0.000 1.104 100 H CA -0.282 55.693 56.048 -0.122 0.000 1.390 100 H CB 0.882 30.542 29.762 -0.169 0.000 1.461 100 H HN 0.710 nan 8.280 nan 0.000 0.551 101 N N 1.871 120.608 118.700 0.061 0.000 2.725 101 N HA -0.199 4.538 4.740 -0.005 0.000 0.251 101 N C -0.556 174.853 175.510 -0.168 0.000 1.031 101 N CA 0.624 53.547 53.050 -0.212 0.000 0.720 101 N CB -0.879 37.377 38.487 -0.384 0.000 0.930 101 N HN 0.629 nan 8.380 nan 0.000 0.543 102 D N 1.169 121.544 120.400 -0.041 0.000 2.551 102 D HA 0.397 5.034 4.640 -0.005 0.000 0.223 102 D C 0.110 176.294 176.300 -0.194 0.000 1.144 102 D CA 0.090 54.140 54.000 0.083 0.000 1.025 102 D CB -0.218 40.736 40.800 0.256 0.000 1.085 102 D HN 0.466 nan 8.370 nan 0.000 0.506 103 I N 0.718 121.083 120.570 -0.343 0.000 2.827 103 I HA 0.676 4.843 4.170 -0.005 0.000 0.298 103 I C -1.761 174.230 176.117 -0.209 0.000 1.235 103 I CA -0.609 60.462 61.300 -0.382 0.000 1.021 103 I CB 1.837 39.361 38.000 -0.794 0.000 1.259 103 I HN 0.228 nan 8.210 nan 0.000 0.427 104 A N 6.698 129.522 122.820 0.007 0.000 2.606 104 A HA 0.827 5.144 4.320 -0.005 0.000 0.293 104 A C -2.185 175.513 177.584 0.189 0.000 1.082 104 A CA -0.535 51.597 52.037 0.158 0.000 0.685 104 A CB 1.736 20.809 19.000 0.123 0.000 1.284 104 A HN 0.598 nan 8.150 nan 0.000 0.408 105 L N 0.741 122.069 121.223 0.175 0.000 2.386 105 L HA 0.630 4.967 4.340 -0.005 0.000 0.271 105 L C -1.482 175.474 176.870 0.144 0.000 0.993 105 L CA -0.700 54.237 54.840 0.161 0.000 0.819 105 L CB 1.936 44.023 42.059 0.047 0.000 1.294 105 L HN 0.560 nan 8.230 nan 0.000 0.414 106 L N 3.729 125.047 121.223 0.157 0.000 2.342 106 L HA 0.392 4.729 4.340 -0.005 0.000 0.276 106 L C -0.149 176.674 176.870 -0.079 0.000 0.997 106 L CA -0.135 54.688 54.840 -0.029 0.000 0.838 106 L CB 1.577 43.526 42.059 -0.182 0.000 1.224 106 L HN 0.400 nan 8.230 nan 0.000 0.416 107 K N 4.873 125.081 120.400 -0.321 0.000 2.312 107 K HA 0.538 4.855 4.320 -0.005 0.000 0.287 107 K C -0.299 176.018 176.600 -0.473 0.000 1.062 107 K CA -0.378 55.388 56.287 -0.868 0.000 0.934 107 K CB 0.618 32.428 32.500 -1.149 0.000 1.027 107 K HN 0.656 nan 8.250 nan 0.000 0.478 108 I N 1.389 121.682 120.570 -0.462 0.000 2.793 108 I HA 0.650 4.816 4.170 -0.005 0.000 0.313 108 I C -0.594 175.406 176.117 -0.195 0.000 0.998 108 I CA -1.086 60.035 61.300 -0.299 0.000 1.140 108 I CB 1.704 39.434 38.000 -0.449 0.000 1.327 108 I HN 0.727 nan 8.210 nan 0.000 0.491 109 R N 1.634 122.169 120.500 0.058 0.000 2.728 109 R HA 0.516 4.853 4.340 -0.005 0.000 0.274 109 R C -0.992 175.451 176.300 0.237 0.000 1.032 109 R CA -1.101 55.087 56.100 0.147 0.000 0.866 109 R CB 0.753 31.051 30.300 -0.004 0.000 1.263 109 R HN 0.734 nan 8.270 nan 0.000 0.475 110 R N -0.094 120.420 120.500 0.022 0.000 2.211 110 R HA -0.244 4.093 4.340 -0.005 0.000 0.329 110 R C -0.244 176.129 176.300 0.122 0.000 0.985 110 R CA 1.336 57.465 56.100 0.048 0.000 1.039 110 R CB -0.467 29.858 30.300 0.042 0.000 0.784 110 R HN 0.651 nan 8.270 nan 0.000 0.425 111 c N -0.508 118.158 118.600 0.110 0.000 2.589 111 c HA 0.637 5.204 4.570 -0.005 0.000 0.409 111 c C 0.587 174.819 174.090 0.237 0.000 1.851 111 c CA -0.364 56.031 56.329 0.110 0.000 1.823 111 c CB 1.081 43.568 42.510 -0.038 0.000 1.985 111 c HN 0.841 nan 8.230 nan 0.000 0.472 112 A N 0.615 123.464 122.820 0.049 0.000 2.484 112 A HA 0.328 4.645 4.320 -0.005 0.000 0.268 112 A C -0.229 177.438 177.584 0.138 0.000 1.114 112 A CA 0.222 52.355 52.037 0.160 0.000 0.780 112 A CB -0.308 18.645 19.000 -0.077 0.000 1.061 112 A HN 0.823 nan 8.150 nan 0.000 0.505 113 Q N 3.208 123.112 119.800 0.174 0.000 2.337 113 Q HA 0.309 4.646 4.340 -0.005 0.000 0.255 113 Q C -2.317 173.743 176.000 0.100 0.000 0.997 113 Q CA -1.597 54.271 55.803 0.109 0.000 0.925 113 Q CB 0.482 29.274 28.738 0.090 0.000 1.212 113 Q HN 0.516 nan 8.270 nan 0.000 0.436 114 P HA -0.085 nan 4.420 nan 0.000 0.264 114 P C -0.809 176.534 177.300 0.072 0.000 1.183 114 P CA 0.412 63.560 63.100 0.080 0.000 0.763 114 P CB 0.775 32.517 31.700 0.070 0.000 0.807 115 S N 1.806 117.551 115.700 0.074 0.000 2.880 115 S HA 0.427 4.894 4.470 -0.005 0.000 0.308 115 S C 0.803 175.438 174.600 0.057 0.000 1.195 115 S CA -0.953 57.285 58.200 0.062 0.000 0.866 115 S CB 1.435 64.673 63.200 0.063 0.000 1.254 115 S HN 0.334 nan 8.310 nan 0.000 0.571 116 R N 0.277 120.805 120.500 0.046 0.000 2.189 116 R HA 0.001 4.338 4.340 -0.005 0.000 0.218 116 R C 1.382 177.699 176.300 0.028 0.000 1.074 116 R CA 1.787 57.908 56.100 0.036 0.000 0.991 116 R CB -0.545 29.772 30.300 0.027 0.000 0.883 116 R HN 0.871 nan 8.270 nan 0.000 0.457 117 T N -2.903 111.673 114.554 0.038 0.000 3.054 117 T HA 0.320 4.667 4.350 -0.005 0.000 0.255 117 T C 0.712 175.444 174.700 0.052 0.000 1.035 117 T CA -0.242 61.877 62.100 0.033 0.000 0.941 117 T CB 0.307 69.203 68.868 0.047 0.000 1.026 117 T HN 0.016 nan 8.240 nan 0.000 0.533 118 I N 1.762 122.376 120.570 0.074 0.000 2.583 118 I HA 0.386 4.553 4.170 -0.005 0.000 0.276 118 I C -0.884 175.301 176.117 0.113 0.000 1.089 118 I CA -0.570 60.792 61.300 0.102 0.000 1.103 118 I CB 1.482 39.559 38.000 0.128 0.000 1.209 118 I HN 0.070 nan 8.210 nan 0.000 0.484 119 Q N 2.824 122.709 119.800 0.141 0.000 2.399 119 Q HA 0.556 4.893 4.340 -0.005 0.000 0.276 119 Q C -0.254 175.901 176.000 0.258 0.000 1.098 119 Q CA -0.908 55.005 55.803 0.185 0.000 0.827 119 Q CB 3.082 31.945 28.738 0.208 0.000 1.386 119 Q HN 0.600 nan 8.270 nan 0.000 0.443 120 T N -1.292 113.385 114.554 0.205 0.000 2.882 120 T HA 0.618 4.965 4.350 -0.005 0.000 0.287 120 T C -0.152 174.642 174.700 0.157 0.000 0.992 120 T CA -0.677 61.534 62.100 0.185 0.000 1.076 120 T CB 0.718 69.651 68.868 0.109 0.000 0.961 120 T HN 0.522 nan 8.240 nan 0.000 0.490 121 I N 1.977 122.589 120.570 0.069 0.000 2.428 121 I HA 0.388 4.555 4.170 -0.005 0.000 0.296 121 I C 0.332 176.368 176.117 -0.135 0.000 0.985 121 I CA -0.486 60.705 61.300 -0.180 0.000 1.260 121 I CB 1.556 39.153 38.000 -0.671 0.000 1.389 121 I HN 0.760 nan 8.210 nan 0.000 0.484 122 S N 6.511 122.123 115.700 -0.148 0.000 2.585 122 S HA 0.387 4.854 4.470 -0.005 0.000 0.273 122 S C -0.170 174.372 174.600 -0.097 0.000 1.339 122 S CA -0.511 57.633 58.200 -0.094 0.000 1.028 122 S CB 0.714 63.867 63.200 -0.078 0.000 0.906 122 S HN 0.385 nan 8.310 nan 0.000 0.528 123 L N 3.279 124.468 121.223 -0.058 0.000 2.375 123 L HA 0.502 4.839 4.340 -0.005 0.000 0.268 123 L C -1.803 175.044 176.870 -0.038 0.000 1.058 123 L CA -2.038 52.778 54.840 -0.040 0.000 0.803 123 L CB 0.733 42.780 42.059 -0.020 0.000 1.212 123 L HN 0.426 nan 8.230 nan 0.000 0.451 124 P HA 0.210 nan 4.420 nan 0.000 0.278 124 P C -0.933 176.352 177.300 -0.025 0.000 1.258 124 P CA -0.495 62.592 63.100 -0.022 0.000 0.811 124 P CB 1.262 32.961 31.700 -0.001 0.000 1.063 125 S N 0.706 116.388 115.700 -0.029 0.000 2.614 125 S HA 0.231 4.698 4.470 -0.005 0.000 0.265 125 S C 0.857 175.419 174.600 -0.064 0.000 1.303 125 S CA -0.552 57.623 58.200 -0.042 0.000 1.000 125 S CB -0.020 63.161 63.200 -0.031 0.000 0.935 125 S HN 0.419 nan 8.310 nan 0.000 0.551 126 M N 2.444 121.975 119.600 -0.116 0.000 2.408 126 M HA -0.019 4.458 4.480 -0.005 0.000 0.363 126 M C -0.071 176.129 176.300 -0.167 0.000 1.636 126 M CA 1.092 56.237 55.300 -0.259 0.000 1.029 126 M CB -1.298 31.119 32.600 -0.306 0.000 2.068 126 M HN 0.869 nan 8.290 nan 0.000 0.466 127 Y N -0.338 119.898 120.300 -0.106 0.000 4.899 127 Y HA -0.350 4.197 4.550 -0.005 0.000 0.241 127 Y C 0.509 176.389 175.900 -0.033 0.000 0.976 127 Y CA 0.362 58.399 58.100 -0.106 0.000 1.952 127 Y CB -1.503 36.868 38.460 -0.147 0.000 1.496 127 Y HN 0.677 nan 8.280 nan 0.000 0.545 128 N N 2.257 121.012 118.700 0.091 0.000 2.482 128 N HA 0.128 4.865 4.740 -0.005 0.000 0.242 128 N C -0.995 174.525 175.510 0.016 0.000 1.100 128 N CA -0.090 52.983 53.050 0.038 0.000 0.946 128 N CB 0.368 38.859 38.487 0.007 0.000 1.227 128 N HN 0.133 nan 8.380 nan 0.000 0.508 129 D N 2.460 122.855 120.400 -0.008 0.000 2.374 129 D HA 0.377 5.014 4.640 -0.005 0.000 0.239 129 D C -2.384 173.840 176.300 -0.126 0.000 0.991 129 D CA -1.327 52.639 54.000 -0.056 0.000 0.960 129 D CB 1.443 42.207 40.800 -0.059 0.000 1.284 129 D HN 0.290 nan 8.370 nan 0.000 0.512 130 P HA 0.167 nan 4.420 nan 0.000 0.276 130 P C -0.460 176.680 177.300 -0.266 0.000 1.230 130 P CA -0.177 62.828 63.100 -0.157 0.000 0.776 130 P CB 0.675 32.303 31.700 -0.120 0.000 0.888 131 Q N 1.714 121.384 119.800 -0.217 0.000 2.349 131 Q HA 0.090 4.427 4.340 -0.005 0.000 0.287 131 Q C -0.500 175.365 176.000 -0.224 0.000 1.044 131 Q CA 0.478 56.127 55.803 -0.257 0.000 0.918 131 Q CB -0.014 28.659 28.738 -0.108 0.000 1.242 131 Q HN 0.315 nan 8.270 nan 0.000 0.405 132 F N 1.316 121.264 119.950 -0.004 0.000 2.607 132 F HA 0.167 4.691 4.527 -0.005 0.000 0.374 132 F C 1.674 177.463 175.800 -0.018 0.000 1.104 132 F CA 1.241 59.236 58.000 -0.008 0.000 1.296 132 F CB 0.523 39.524 39.000 0.001 0.000 1.085 132 F HN 0.801 nan 8.300 nan 0.000 0.584 133 G N 1.501 110.403 108.800 0.169 0.000 2.179 133 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.220 133 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.220 133 G C 0.077 174.990 174.900 0.021 0.000 0.990 133 G CA -0.205 44.937 45.100 0.070 0.000 0.646 133 G HN 0.682 nan 8.290 nan 0.000 0.517 134 T N 1.898 116.458 114.554 0.010 0.000 2.889 134 T HA 0.549 4.896 4.350 -0.005 0.000 0.291 134 T C 0.639 175.320 174.700 -0.032 0.000 0.995 134 T CA 0.388 62.474 62.100 -0.022 0.000 1.092 134 T CB 1.338 70.179 68.868 -0.045 0.000 0.954 134 T HN 0.268 nan 8.240 nan 0.000 0.506 135 S N 1.892 117.569 115.700 -0.038 0.000 2.548 135 S HA 0.422 4.889 4.470 -0.005 0.000 0.277 135 S C -0.143 174.426 174.600 -0.052 0.000 1.315 135 S CA -0.711 57.462 58.200 -0.045 0.000 1.050 135 S CB 0.029 63.206 63.200 -0.039 0.000 0.918 135 S HN 0.759 nan 8.310 nan 0.000 0.497 136 c N 2.067 120.627 118.600 -0.066 0.000 2.994 136 c HA 0.636 5.203 4.570 -0.005 0.000 0.304 136 c C -0.141 173.910 174.090 -0.065 0.000 1.273 136 c CA -1.059 55.225 56.329 -0.074 0.000 1.537 136 c CB 1.536 43.975 42.510 -0.119 0.000 2.001 136 c HN 0.987 nan 8.230 nan 0.000 0.471 137 E N 1.668 121.846 120.200 -0.035 0.000 2.221 137 E HA 0.840 5.187 4.350 -0.005 0.000 0.268 137 E C -1.168 175.436 176.600 0.007 0.000 0.933 137 E CA -0.555 55.840 56.400 -0.008 0.000 0.809 137 E CB 1.516 31.237 29.700 0.034 0.000 1.190 137 E HN 0.718 nan 8.360 nan 0.000 0.406 138 I N -1.140 119.436 120.570 0.009 0.000 2.647 138 I HA 0.596 4.763 4.170 -0.005 0.000 0.295 138 I C -0.999 175.110 176.117 -0.014 0.000 1.078 138 I CA -0.833 60.495 61.300 0.047 0.000 1.048 138 I CB 2.456 40.514 38.000 0.097 0.000 1.239 138 I HN 0.449 nan 8.210 nan 0.000 0.421 139 T N 2.604 117.137 114.554 -0.036 0.000 2.907 139 T HA 0.908 5.255 4.350 -0.005 0.000 0.292 139 T C -0.120 174.349 174.700 -0.384 0.000 1.043 139 T CA -0.804 61.133 62.100 -0.271 0.000 1.003 139 T CB 1.992 70.622 68.868 -0.397 0.000 1.084 139 T HN 1.236 nan 8.240 nan 0.000 0.483 140 G N 0.008 108.452 108.800 -0.593 0.000 2.356 140 G HA2 0.466 4.423 3.960 -0.005 0.000 0.294 140 G HA3 0.466 4.423 3.960 -0.005 0.000 0.294 140 G C -1.416 173.153 174.900 -0.552 0.000 1.423 140 G CA -0.730 44.073 45.100 -0.496 0.000 0.806 140 G HN 0.491 nan 8.290 nan 0.000 0.527 141 F N 1.412 121.214 119.950 -0.247 0.000 2.647 141 F HA 0.418 4.942 4.527 -0.005 0.000 0.300 141 F C 1.645 177.210 175.800 -0.392 0.000 1.106 141 F CA -0.140 57.646 58.000 -0.358 0.000 1.313 141 F CB 0.789 39.367 39.000 -0.703 0.000 1.007 141 F HN 0.636 nan 8.300 nan 0.000 0.536 142 G N 0.402 109.134 108.800 -0.114 0.000 2.651 142 G HA2 0.182 4.139 3.960 -0.005 0.000 0.260 142 G HA3 0.182 4.139 3.960 -0.005 0.000 0.260 142 G C -0.057 174.932 174.900 0.148 0.000 1.216 142 G CA -0.661 44.400 45.100 -0.064 0.000 0.913 142 G HN 0.122 nan 8.290 nan 0.000 0.535 143 K N -0.200 120.379 120.400 0.299 0.000 2.518 143 K HA 0.017 4.334 4.320 -0.005 0.000 0.276 143 K C 1.031 177.688 176.600 0.096 0.000 0.974 143 K CA 0.478 56.899 56.287 0.223 0.000 0.986 143 K CB 0.878 33.494 32.500 0.193 0.000 0.901 143 K HN 0.605 nan 8.250 nan 0.000 0.497 144 E N 1.063 121.300 120.200 0.062 0.000 2.400 144 E HA 0.013 4.360 4.350 -0.005 0.000 0.195 144 E C -0.205 176.406 176.600 0.018 0.000 1.012 144 E CA 0.369 56.777 56.400 0.012 0.000 0.875 144 E CB 0.286 29.989 29.700 0.005 0.000 0.859 144 E HN 0.435 nan 8.360 nan 0.000 0.498 145 N N -0.783 117.939 118.700 0.036 0.000 2.405 145 N HA 0.112 4.849 4.740 -0.005 0.000 0.274 145 N C -0.277 175.263 175.510 0.049 0.000 1.170 145 N CA -0.257 52.815 53.050 0.036 0.000 0.848 145 N CB 1.980 40.486 38.487 0.031 0.000 1.629 145 N HN -0.223 nan 8.380 nan 0.000 0.481 146 S N -0.127 115.603 115.700 0.049 0.000 2.423 146 S HA -0.117 4.350 4.470 -0.005 0.000 0.231 146 S C 1.914 176.550 174.600 0.060 0.000 1.014 146 S CA 1.713 59.947 58.200 0.056 0.000 0.965 146 S CB -0.143 63.086 63.200 0.048 0.000 0.785 146 S HN 0.798 nan 8.310 nan 0.000 0.495 147 T N -0.285 114.302 114.554 0.056 0.000 3.035 147 T HA 0.004 4.351 4.350 -0.005 0.000 0.268 147 T C 0.202 174.959 174.700 0.096 0.000 1.109 147 T CA 0.297 62.438 62.100 0.068 0.000 1.119 147 T CB -0.338 68.565 68.868 0.058 0.000 0.900 147 T HN 0.066 nan 8.240 nan 0.000 0.503 148 D N 1.638 122.077 120.400 0.065 0.000 2.372 148 D HA 0.224 4.861 4.640 -0.005 0.000 0.243 148 D C 0.421 176.750 176.300 0.048 0.000 1.121 148 D CA -0.314 53.698 54.000 0.019 0.000 0.898 148 D CB 0.620 41.398 40.800 -0.036 0.000 1.202 148 D HN 0.605 nan 8.370 nan 0.000 0.428 149 Y N -0.637 119.634 120.300 -0.048 0.000 2.500 149 Y HA 0.456 5.003 4.550 -0.005 0.000 0.246 149 Y C -0.401 175.388 175.900 -0.185 0.000 1.146 149 Y CA -0.582 57.461 58.100 -0.094 0.000 1.230 149 Y CB 0.104 38.528 38.460 -0.060 0.000 1.214 149 Y HN 0.077 nan 8.280 nan 0.000 0.526 150 L N 0.772 121.667 121.223 -0.546 0.000 2.354 150 L HA 0.469 4.806 4.340 -0.005 0.000 0.264 150 L C -1.163 175.533 176.870 -0.291 0.000 1.008 150 L CA -1.375 53.178 54.840 -0.479 0.000 0.819 150 L CB 1.702 43.461 42.059 -0.500 0.000 1.339 150 L HN -0.102 nan 8.230 nan 0.000 0.420 151 Y N 1.494 121.762 120.300 -0.053 0.000 2.335 151 Y HA 0.354 4.900 4.550 -0.006 0.000 0.323 151 Y C -1.860 174.036 175.900 -0.007 0.000 1.224 151 Y CA -2.812 55.276 58.100 -0.021 0.000 1.241 151 Y CB 0.053 38.485 38.460 -0.046 0.000 1.235 151 Y HN 0.284 nan 8.280 nan 0.000 0.492 152 P HA 0.074 nan 4.420 nan 0.000 0.276 152 P C 0.087 177.530 177.300 0.238 0.000 1.230 152 P CA -0.133 63.109 63.100 0.236 0.000 0.776 152 P CB 1.418 33.311 31.700 0.321 0.000 0.888 153 E N 0.963 121.249 120.200 0.144 0.000 2.106 153 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 153 E C 0.741 177.464 176.600 0.205 0.000 0.984 153 E CA 1.286 57.734 56.400 0.081 0.000 0.806 153 E CB 0.126 29.829 29.700 0.006 0.000 0.750 153 E HN 0.505 nan 8.360 nan 0.000 0.458 154 Q N 0.871 120.806 119.800 0.226 0.000 2.243 154 Q HA 0.203 4.540 4.340 -0.005 0.000 0.252 154 Q C -0.833 175.408 176.000 0.402 0.000 0.909 154 Q CA -0.447 55.515 55.803 0.264 0.000 0.922 154 Q CB 0.929 29.641 28.738 -0.043 0.000 1.215 154 Q HN -0.025 nan 8.270 nan 0.000 0.427 155 L N 3.629 124.953 121.223 0.168 0.000 2.499 155 L HA 0.150 4.487 4.340 -0.005 0.000 0.273 155 L C -0.691 176.057 176.870 -0.202 0.000 1.195 155 L CA 1.124 55.721 54.840 -0.405 0.000 0.882 155 L CB 0.171 41.885 42.059 -0.575 0.000 1.133 155 L HN 0.641 nan 8.230 nan 0.000 0.483 156 K N 5.461 125.642 120.400 -0.366 0.000 2.238 156 K HA 0.807 5.124 4.320 -0.005 0.000 0.239 156 K C -0.815 175.583 176.600 -0.335 0.000 0.987 156 K CA -0.871 55.209 56.287 -0.345 0.000 0.857 156 K CB 2.053 34.305 32.500 -0.412 0.000 1.154 156 K HN 0.717 nan 8.250 nan 0.000 0.439 157 M N -1.856 117.587 119.600 -0.260 0.000 2.682 157 M HA 0.535 5.012 4.480 -0.005 0.000 0.272 157 M C -0.908 175.307 176.300 -0.142 0.000 1.232 157 M CA -0.560 54.626 55.300 -0.190 0.000 0.849 157 M CB 2.333 34.836 32.600 -0.162 0.000 1.695 157 M HN 0.480 nan 8.290 nan 0.000 0.481 158 T N 0.066 114.563 114.554 -0.095 0.000 2.769 158 T HA 0.753 5.100 4.350 -0.005 0.000 0.306 158 T C -1.978 172.691 174.700 -0.051 0.000 1.400 158 T CA -0.569 61.487 62.100 -0.073 0.000 1.007 158 T CB 1.826 70.652 68.868 -0.071 0.000 1.392 158 T HN 0.772 nan 8.240 nan 0.000 0.500 159 V N 2.920 122.805 119.914 -0.050 0.000 2.513 159 V HA 0.809 4.926 4.120 -0.005 0.000 0.299 159 V C -0.011 176.049 176.094 -0.057 0.000 1.035 159 V CA -0.467 61.804 62.300 -0.048 0.000 0.889 159 V CB 1.344 33.140 31.823 -0.044 0.000 0.988 159 V HN 0.853 nan 8.190 nan 0.000 0.440 160 V N 1.898 121.773 119.914 -0.065 0.000 3.102 160 V HA 0.697 4.814 4.120 -0.005 0.000 0.312 160 V C -0.737 175.309 176.094 -0.080 0.000 1.135 160 V CA -1.182 61.073 62.300 -0.075 0.000 1.022 160 V CB 2.210 33.999 31.823 -0.057 0.000 1.056 160 V HN 0.736 nan 8.190 nan 0.000 0.436 161 K N 1.650 121.999 120.400 -0.084 0.000 2.206 161 K HA 0.595 4.912 4.320 -0.005 0.000 0.264 161 K C -1.251 175.335 176.600 -0.024 0.000 0.967 161 K CA -0.851 55.401 56.287 -0.059 0.000 0.844 161 K CB 1.963 34.420 32.500 -0.071 0.000 1.099 161 K HN 0.527 nan 8.250 nan 0.000 0.441 162 L N 3.914 125.145 121.223 0.014 0.000 2.455 162 L HA 0.169 4.506 4.340 -0.005 0.000 0.272 162 L C -0.143 176.835 176.870 0.179 0.000 1.174 162 L CA 0.694 55.594 54.840 0.100 0.000 0.869 162 L CB 0.163 42.292 42.059 0.118 0.000 1.130 162 L HN 0.472 nan 8.230 nan 0.000 0.474 163 I N 2.877 123.547 120.570 0.167 0.000 2.404 163 I HA 0.286 4.453 4.170 -0.005 0.000 0.293 163 I C 0.613 176.605 176.117 -0.208 0.000 0.992 163 I CA -0.561 60.764 61.300 0.041 0.000 1.149 163 I CB 1.858 39.902 38.000 0.074 0.000 1.315 163 I HN 0.759 nan 8.210 nan 0.000 0.446 167 E N 0.544 120.547 120.200 -0.328 0.000 2.072 167 E HA -0.143 4.204 4.350 -0.005 0.000 0.191 167 E C 1.420 177.686 176.600 -0.557 0.000 0.985 167 E CA 1.506 57.637 56.400 -0.448 0.000 0.801 167 E CB -0.038 29.430 29.700 -0.387 0.000 0.750 167 E HN 0.430 nan 8.360 nan 0.000 0.452 168 c N 1.000 119.455 118.600 -0.243 0.000 2.446 168 c HA 0.007 4.574 4.570 -0.005 0.000 0.279 168 c C 1.942 176.073 174.090 0.069 0.000 1.366 168 c CA 0.315 56.671 56.329 0.045 0.000 1.763 168 c CB -0.828 41.789 42.510 0.179 0.000 1.929 168 c HN 0.447 nan 8.230 nan 0.000 0.509 169 Q N 0.137 119.867 119.800 -0.117 0.000 3.141 169 Q HA 0.010 4.347 4.340 -0.005 0.000 0.304 169 Q C 0.749 176.719 176.000 -0.051 0.000 1.305 169 Q CA -0.052 55.684 55.803 -0.111 0.000 0.929 169 Q CB -0.615 27.907 28.738 -0.360 0.000 1.701 169 Q HN 0.718 nan 8.270 nan 0.000 0.483 170 H N -0.308 118.804 119.070 0.069 0.000 2.655 170 H HA -0.337 4.216 4.556 -0.005 0.000 0.273 170 H C 0.077 175.371 175.328 -0.057 0.000 1.019 170 H CA 1.842 57.899 56.048 0.015 0.000 0.968 170 H CB -0.244 29.526 29.762 0.012 0.000 1.280 170 H HN 0.558 nan 8.280 nan 0.000 0.472 171 Y N -1.052 119.201 120.300 -0.079 0.000 2.612 171 Y HA -0.030 4.517 4.550 -0.005 0.000 0.230 171 Y C 1.634 177.301 175.900 -0.388 0.000 0.993 171 Y CA 0.813 58.747 58.100 -0.277 0.000 1.082 171 Y CB -0.309 38.056 38.460 -0.159 0.000 1.037 171 Y HN -0.037 nan 8.280 nan 0.000 0.471 172 Y N -0.384 120.065 120.300 0.249 0.000 2.563 172 Y HA 0.392 4.939 4.550 -0.005 0.000 0.250 172 Y C 1.096 177.090 175.900 0.157 0.000 1.126 172 Y CA -0.278 57.945 58.100 0.205 0.000 1.231 172 Y CB 0.433 39.061 38.460 0.279 0.000 1.288 172 Y HN 0.458 nan 8.280 nan 0.000 0.537 173 G N 0.550 109.488 108.800 0.230 0.000 2.574 173 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.282 173 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.282 173 G C 1.267 176.251 174.900 0.139 0.000 1.257 173 G CA 0.451 45.634 45.100 0.138 0.000 0.956 173 G HN 0.196 nan 8.290 nan 0.000 0.560 174 S N 0.589 116.353 115.700 0.107 0.000 2.603 174 S HA 0.037 4.504 4.470 -0.005 0.000 0.229 174 S C 1.903 176.597 174.600 0.156 0.000 0.972 174 S CA 1.240 59.507 58.200 0.112 0.000 0.935 174 S CB -0.116 63.131 63.200 0.078 0.000 0.769 174 S HN 0.494 nan 8.310 nan 0.000 0.536 175 E N 1.230 121.536 120.200 0.177 0.000 2.153 175 E HA -0.100 4.247 4.350 -0.005 0.000 0.194 175 E C 0.696 177.437 176.600 0.234 0.000 0.988 175 E CA 0.748 57.243 56.400 0.160 0.000 0.811 175 E CB -0.051 29.721 29.700 0.121 0.000 0.746 175 E HN 0.456 nan 8.360 nan 0.000 0.466 176 V N 0.859 120.974 119.914 0.334 0.000 2.461 176 V HA 0.283 4.400 4.120 -0.005 0.000 0.275 176 V C 0.403 176.717 176.094 0.367 0.000 1.047 176 V CA -0.479 62.046 62.300 0.376 0.000 0.955 176 V CB 0.965 33.009 31.823 0.368 0.000 0.988 176 V HN 0.047 nan 8.190 nan 0.000 0.471 177 T N 0.782 115.503 114.554 0.278 0.000 2.910 177 T HA 0.380 4.727 4.350 -0.005 0.000 0.279 177 T C 1.296 175.957 174.700 -0.065 0.000 0.989 177 T CA 0.182 62.392 62.100 0.183 0.000 0.968 177 T CB 1.228 70.191 68.868 0.157 0.000 1.135 177 T HN 0.958 nan 8.240 nan 0.000 0.562 178 T N -1.772 112.640 114.554 -0.237 0.000 3.007 178 T HA 0.037 4.384 4.350 -0.005 0.000 0.270 178 T C 1.231 175.749 174.700 -0.303 0.000 1.107 178 T CA 0.550 62.413 62.100 -0.395 0.000 1.118 178 T CB -0.434 68.270 68.868 -0.273 0.000 0.889 178 T HN 0.663 nan 8.240 nan 0.000 0.506 179 K N 0.705 121.011 120.400 -0.156 0.000 2.546 179 K HA 0.337 4.654 4.320 -0.005 0.000 0.198 179 K C -0.017 176.597 176.600 0.023 0.000 1.028 179 K CA 0.138 56.349 56.287 -0.126 0.000 1.150 179 K CB -0.167 32.346 32.500 0.022 0.000 0.876 179 K HN 0.469 nan 8.250 nan 0.000 0.508 180 M N 0.798 120.398 119.600 -0.000 0.000 2.550 180 M HA 0.420 4.897 4.480 -0.005 0.000 0.292 180 M C -1.106 175.244 176.300 0.084 0.000 1.221 180 M CA -0.752 54.597 55.300 0.082 0.000 0.873 180 M CB 2.371 35.051 32.600 0.134 0.000 1.727 180 M HN -0.139 nan 8.290 nan 0.000 0.459 181 L N 0.833 122.132 121.223 0.127 0.000 2.362 181 L HA 0.667 5.004 4.340 -0.005 0.000 0.271 181 L C -1.256 175.729 176.870 0.191 0.000 1.002 181 L CA -0.801 54.140 54.840 0.169 0.000 0.818 181 L CB 2.298 44.445 42.059 0.147 0.000 1.298 181 L HN 0.746 nan 8.230 nan 0.000 0.420 182 c N 2.348 121.063 118.600 0.191 0.000 2.355 182 c HA 0.905 5.472 4.570 -0.005 0.000 0.332 182 c C 0.294 174.489 174.090 0.175 0.000 1.255 182 c CA -0.575 55.875 56.329 0.201 0.000 1.792 182 c CB 0.747 43.384 42.510 0.212 0.000 2.300 182 c HN 0.856 nan 8.230 nan 0.000 0.515 183 A N 2.106 125.042 122.820 0.193 0.000 2.455 183 A HA 0.990 5.307 4.320 -0.005 0.000 0.300 183 A C -0.426 177.231 177.584 0.121 0.000 1.040 183 A CA 0.323 52.407 52.037 0.078 0.000 0.697 183 A CB 1.325 20.246 19.000 -0.133 0.000 1.265 183 A HN 1.590 nan 8.150 nan 0.000 0.407 184 A N 0.566 123.394 122.820 0.015 0.000 5.450 184 A HA 0.604 4.921 4.320 -0.005 0.000 0.198 184 A C 0.376 177.824 177.584 -0.226 0.000 0.883 184 A CA 0.375 52.382 52.037 -0.050 0.000 0.784 184 A CB -0.650 18.344 19.000 -0.011 0.000 2.043 184 A HN 0.989 nan 8.150 nan 0.000 0.994 185 Q N -1.399 118.136 119.800 -0.442 0.000 2.114 185 Q HA -0.347 3.990 4.340 -0.005 0.000 0.204 185 Q C -0.531 175.435 176.000 -0.057 0.000 0.935 185 Q CA 2.117 57.796 55.803 -0.206 0.000 1.169 185 Q CB -1.104 27.587 28.738 -0.078 0.000 1.688 185 Q HN 0.719 nan 8.270 nan 0.000 0.540 186 W N -2.486 118.805 121.300 -0.016 0.000 4.435 186 W HA -0.299 4.358 4.660 -0.005 0.000 0.351 186 W C 1.027 177.534 176.519 -0.020 0.000 1.319 186 W CA 0.620 57.951 57.345 -0.024 0.000 0.791 186 W CB -1.433 28.004 29.460 -0.039 0.000 2.419 186 W HN 0.095 nan 8.180 nan 0.000 1.406 187 K N -0.964 119.490 120.400 0.091 0.000 2.242 187 K HA 0.140 4.457 4.320 -0.005 0.000 0.200 187 K C 1.089 177.711 176.600 0.036 0.000 1.050 187 K CA 1.116 57.438 56.287 0.058 0.000 0.981 187 K CB 0.380 32.892 32.500 0.019 0.000 0.795 187 K HN 0.102 nan 8.250 nan 0.000 0.477 188 T N 0.547 115.111 114.554 0.016 0.000 2.887 188 T HA 0.431 4.778 4.350 -0.005 0.000 0.288 188 T C -1.766 172.951 174.700 0.029 0.000 1.021 188 T CA -0.533 61.569 62.100 0.003 0.000 1.000 188 T CB 1.470 70.320 68.868 -0.030 0.000 1.034 188 T HN 0.066 nan 8.240 nan 0.000 0.467 189 D N 0.444 120.863 120.400 0.033 0.000 2.798 189 D HA 0.317 4.954 4.640 -0.005 0.000 0.265 189 D C -0.753 175.576 176.300 0.048 0.000 1.223 189 D CA -0.290 53.749 54.000 0.064 0.000 0.743 189 D CB 1.283 42.143 40.800 0.100 0.000 1.276 189 D HN 0.591 nan 8.370 nan 0.000 0.421 190 S N -0.166 115.577 115.700 0.072 0.000 2.632 190 S HA 0.723 5.190 4.470 -0.005 0.000 0.267 190 S C 0.179 174.799 174.600 0.034 0.000 1.276 190 S CA -0.495 57.734 58.200 0.049 0.000 0.998 190 S CB 1.419 64.663 63.200 0.074 0.000 0.953 190 S HN 0.734 nan 8.310 nan 0.000 0.547 191 c N 0.100 118.720 118.600 0.034 0.000 3.311 191 c HA 0.528 5.095 4.570 -0.005 0.000 0.366 191 c C -0.771 173.363 174.090 0.072 0.000 1.694 191 c CA -0.592 55.768 56.329 0.052 0.000 1.244 191 c CB 0.904 43.454 42.510 0.067 0.000 2.038 191 c HN 1.089 nan 8.230 nan 0.000 0.436 192 Q N 0.453 120.319 119.800 0.110 0.000 2.247 192 Q HA 0.403 4.740 4.340 -0.005 0.000 0.288 192 Q C 0.933 177.059 176.000 0.211 0.000 1.079 192 Q CA 1.837 57.736 55.803 0.160 0.000 0.932 192 Q CB 0.063 28.915 28.738 0.189 0.000 1.133 192 Q HN 1.586 nan 8.270 nan 0.000 0.377 193 G N 3.822 112.702 108.800 0.134 0.000 2.307 193 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.210 193 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.210 193 G C 0.394 175.320 174.900 0.043 0.000 1.005 193 G CA 0.146 45.232 45.100 -0.023 0.000 0.634 193 G HN 0.724 nan 8.290 nan 0.000 0.496 194 D N 1.476 121.908 120.400 0.054 0.000 2.355 194 D HA 0.176 4.813 4.640 -0.005 0.000 0.218 194 D C 1.318 177.674 176.300 0.093 0.000 1.004 194 D CA 0.756 54.805 54.000 0.083 0.000 0.880 194 D CB 0.112 40.940 40.800 0.046 0.000 0.911 194 D HN 0.366 nan 8.370 nan 0.000 0.528 195 S N -0.467 115.267 115.700 0.055 0.000 2.561 195 S HA 0.238 4.705 4.470 -0.005 0.000 0.294 195 S C 1.612 176.189 174.600 -0.038 0.000 1.294 195 S CA 0.834 59.047 58.200 0.022 0.000 1.055 195 S CB 0.843 64.079 63.200 0.061 0.000 0.819 195 S HN 0.488 nan 8.310 nan 0.000 0.503 196 G N 1.828 110.600 108.800 -0.046 0.000 2.212 196 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.266 196 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.266 196 G C 0.411 175.358 174.900 0.079 0.000 0.978 196 G CA 0.089 45.165 45.100 -0.040 0.000 0.632 196 G HN 1.127 nan 8.290 nan 0.000 0.537 197 G N 0.443 109.340 108.800 0.161 0.000 2.562 197 G HA2 0.664 4.621 3.960 -0.005 0.000 0.275 197 G HA3 0.664 4.621 3.960 -0.005 0.000 0.275 197 G C -2.003 173.059 174.900 0.270 0.000 1.196 197 G CA -0.466 44.813 45.100 0.298 0.000 0.908 197 G HN 0.314 nan 8.290 nan 0.000 0.524 198 P HA 0.260 nan 4.420 nan 0.000 0.282 198 P C -0.985 176.427 177.300 0.186 0.000 1.249 198 P CA -0.500 62.745 63.100 0.242 0.000 0.806 198 P CB 1.931 33.816 31.700 0.309 0.000 0.984 199 L N 4.399 125.671 121.223 0.083 0.000 2.366 199 L HA 0.320 4.657 4.340 -0.005 0.000 0.266 199 L C -1.077 175.746 176.870 -0.079 0.000 1.010 199 L CA -0.675 54.123 54.840 -0.070 0.000 0.879 199 L CB 0.834 42.693 42.059 -0.333 0.000 1.228 199 L HN 0.012 nan 8.230 nan 0.000 0.439 200 V N 3.647 123.533 119.914 -0.045 0.000 2.465 200 V HA 0.480 4.597 4.120 -0.005 0.000 0.279 200 V C -0.064 175.980 176.094 -0.085 0.000 1.045 200 V CA -0.331 61.912 62.300 -0.094 0.000 0.938 200 V CB 1.214 32.986 31.823 -0.086 0.000 0.986 200 V HN 0.848 nan 8.190 nan 0.000 0.467 201 c N 2.747 121.283 118.600 -0.106 0.000 2.563 201 c HA 0.476 5.043 4.570 -0.005 0.000 0.314 201 c C 0.704 174.747 174.090 -0.080 0.000 1.199 201 c CA -0.739 55.540 56.329 -0.084 0.000 1.564 201 c CB 1.590 44.047 42.510 -0.089 0.000 2.173 201 c HN 0.828 nan 8.230 nan 0.000 0.485 202 S N 2.583 118.250 115.700 -0.055 0.000 2.498 202 S HA 0.326 4.793 4.470 -0.005 0.000 0.314 202 S C -0.428 174.144 174.600 -0.048 0.000 1.141 202 S CA -0.187 57.986 58.200 -0.045 0.000 1.087 202 S CB -0.566 62.620 63.200 -0.023 0.000 1.178 202 S HN 0.612 nan 8.310 nan 0.000 0.533 203 L N 5.190 126.380 121.223 -0.055 0.000 2.262 203 L HA 0.331 4.668 4.340 -0.005 0.000 0.288 203 L C 0.313 177.159 176.870 -0.040 0.000 1.035 203 L CA -0.266 54.544 54.840 -0.051 0.000 0.820 203 L CB 0.539 42.564 42.059 -0.057 0.000 1.204 203 L HN 0.796 nan 8.230 nan 0.000 0.424 204 Q N 3.016 122.796 119.800 -0.033 0.000 2.468 204 Q HA -0.222 4.115 4.340 -0.005 0.000 0.289 204 Q C 0.874 176.862 176.000 -0.020 0.000 1.299 204 Q CA 0.815 56.603 55.803 -0.025 0.000 0.838 204 Q CB -1.446 27.277 28.738 -0.024 0.000 1.195 204 Q HN 1.129 nan 8.270 nan 0.000 0.456 205 G N -0.293 108.495 108.800 -0.019 0.000 2.176 205 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.252 205 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.252 205 G C -0.115 174.777 174.900 -0.013 0.000 1.024 205 G CA 0.460 45.553 45.100 -0.012 0.000 0.755 205 G HN 0.400 nan 8.290 nan 0.000 0.507 206 R N -0.589 119.897 120.500 -0.024 0.000 2.533 206 R HA 0.523 4.860 4.340 -0.005 0.000 0.288 206 R C 0.401 176.665 176.300 -0.060 0.000 1.039 206 R CA -1.103 54.977 56.100 -0.033 0.000 0.909 206 R CB 0.521 30.800 30.300 -0.034 0.000 1.195 206 R HN 0.115 nan 8.270 nan 0.000 0.438 207 M N 3.274 122.828 119.600 -0.076 0.000 2.268 207 M HA 0.143 4.620 4.480 -0.005 0.000 0.349 207 M C -0.464 175.705 176.300 -0.219 0.000 1.485 207 M CA 0.726 55.933 55.300 -0.154 0.000 1.094 207 M CB 0.732 33.212 32.600 -0.200 0.000 1.843 207 M HN 0.576 nan 8.290 nan 0.000 0.460 208 T N 3.796 118.224 114.554 -0.209 0.000 2.893 208 T HA 0.398 4.745 4.350 -0.005 0.000 0.291 208 T C -0.194 174.376 174.700 -0.216 0.000 1.028 208 T CA -0.753 61.232 62.100 -0.191 0.000 0.995 208 T CB 2.199 70.999 68.868 -0.114 0.000 1.051 208 T HN 0.525 nan 8.240 nan 0.000 0.470 209 L N 3.751 124.858 121.223 -0.193 0.000 2.387 209 L HA 0.240 4.577 4.340 -0.005 0.000 0.267 209 L C 1.024 177.855 176.870 -0.065 0.000 1.197 209 L CA 0.378 55.128 54.840 -0.149 0.000 1.070 209 L CB -0.636 41.347 42.059 -0.126 0.000 1.349 209 L HN 0.792 nan 8.230 nan 0.000 0.422 210 T N 2.125 116.639 114.554 -0.067 0.000 2.857 210 T HA 0.092 4.439 4.350 -0.005 0.000 0.266 210 T C 0.862 175.569 174.700 0.012 0.000 1.048 210 T CA 1.008 63.089 62.100 -0.032 0.000 1.139 210 T CB 0.218 69.046 68.868 -0.067 0.000 0.874 210 T HN 0.714 nan 8.240 nan 0.000 0.455 211 G N -0.290 108.519 108.800 0.014 0.000 2.682 211 G HA2 0.653 4.610 3.960 -0.005 0.000 0.290 211 G HA3 0.653 4.610 3.960 -0.005 0.000 0.290 211 G C -1.903 173.098 174.900 0.168 0.000 1.425 211 G CA -0.897 44.263 45.100 0.100 0.000 0.807 211 G HN 0.248 nan 8.290 nan 0.000 0.482 212 I N 0.740 121.443 120.570 0.222 0.000 2.436 212 I HA 0.265 4.431 4.170 -0.005 0.000 0.289 212 I C 0.032 176.259 176.117 0.182 0.000 1.010 212 I CA -1.068 60.344 61.300 0.186 0.000 1.098 212 I CB 2.257 40.298 38.000 0.068 0.000 1.266 212 I HN 0.143 nan 8.210 nan 0.000 0.434 213 V N 5.298 125.304 119.914 0.152 0.000 2.452 213 V HA -0.069 4.048 4.120 -0.005 0.000 0.286 213 V C 0.949 176.957 176.094 -0.144 0.000 0.995 213 V CA 0.775 62.965 62.300 -0.183 0.000 1.116 213 V CB 0.480 32.285 31.823 -0.030 0.000 0.954 213 V HN 0.980 nan 8.190 nan 0.000 0.473 214 S N 5.421 120.958 115.700 -0.270 0.000 2.942 214 S HA 0.318 4.785 4.470 -0.005 0.000 0.220 214 S C 0.156 174.720 174.600 -0.059 0.000 0.945 214 S CA 0.018 58.204 58.200 -0.023 0.000 0.851 214 S CB 0.465 63.717 63.200 0.086 0.000 0.820 214 S HN 0.870 nan 8.310 nan 0.000 0.624 215 W N -0.152 120.921 121.300 -0.378 0.000 3.003 215 W HA 0.666 5.323 4.660 -0.005 0.000 0.362 215 W C -0.591 175.745 176.519 -0.305 0.000 1.213 215 W CA -0.619 56.476 57.345 -0.416 0.000 1.157 215 W CB 0.421 29.563 29.460 -0.530 0.000 1.493 215 W HN 0.599 nan 8.180 nan 0.000 0.589 216 G N 1.314 110.145 108.800 0.052 0.000 2.429 216 G HA2 0.374 4.331 3.960 -0.005 0.000 0.300 216 G HA3 0.374 4.331 3.960 -0.005 0.000 0.300 216 G C -1.843 173.171 174.900 0.189 0.000 1.598 216 G CA -1.142 43.961 45.100 0.005 0.000 0.863 216 G HN 0.641 nan 8.290 nan 0.000 0.614 220 c N 0.041 118.670 118.600 0.047 0.000 2.505 220 c HA 0.731 5.298 4.570 -0.005 0.000 0.342 220 c C 0.918 175.043 174.090 0.059 0.000 1.121 220 c CA 0.521 56.883 56.329 0.055 0.000 1.306 220 c CB 0.074 42.616 42.510 0.054 0.000 1.897 220 c HN 2.496 nan 8.230 nan 0.000 0.446 221 A N 3.007 125.881 122.820 0.089 0.000 2.925 221 A HA -0.171 4.146 4.320 -0.005 0.000 0.265 221 A C 0.567 178.211 177.584 0.099 0.000 1.419 221 A CA 1.362 53.478 52.037 0.132 0.000 0.807 221 A CB -2.011 17.053 19.000 0.106 0.000 1.043 221 A HN 0.840 nan 8.150 nan 0.000 0.600 222 L N -0.978 120.250 121.223 0.008 0.000 2.350 222 L HA 0.100 4.437 4.340 -0.005 0.000 0.209 222 L C 1.659 178.297 176.870 -0.386 0.000 1.215 222 L CA 0.450 55.212 54.840 -0.131 0.000 2.667 222 L CB -0.545 41.429 42.059 -0.141 0.000 2.466 222 L HN 0.465 nan 8.230 nan 0.000 1.095 223 D N 0.659 119.563 120.400 -2.494 0.000 3.044 223 D HA -0.195 4.442 4.640 -0.005 0.000 0.205 223 D C 0.038 175.538 176.300 -1.333 0.000 1.166 223 D CA 1.230 54.141 54.000 -1.816 0.000 0.701 223 D CB -0.594 39.491 40.800 -1.192 0.000 1.028 223 D HN 0.223 nan 8.370 nan 0.000 0.396 224 K N 0.065 119.905 120.400 -0.933 0.000 2.800 224 K HA 0.290 4.607 4.320 -0.005 0.000 0.185 224 K C -2.493 174.082 176.600 -0.041 0.000 1.082 224 K CA -1.629 54.352 56.287 -0.511 0.000 0.978 224 K CB 1.363 33.699 32.500 -0.274 0.000 1.364 224 K HN 0.061 nan 8.250 nan 0.000 0.592 225 P HA -0.042 nan 4.420 nan 0.000 0.269 225 P C 0.486 177.942 177.300 0.261 0.000 1.217 225 P CA -0.031 63.277 63.100 0.347 0.000 0.783 225 P CB 0.613 32.540 31.700 0.377 0.000 0.898 226 G N 0.493 109.405 108.800 0.185 0.000 2.370 226 G HA2 0.423 4.380 3.960 -0.005 0.000 0.272 226 G HA3 0.423 4.380 3.960 -0.005 0.000 0.272 226 G C -0.669 174.133 174.900 -0.165 0.000 1.208 226 G CA -0.317 44.766 45.100 -0.030 0.000 0.856 226 G HN 0.329 nan 8.290 nan 0.000 0.500 227 V N 2.628 122.117 119.914 -0.707 0.000 2.439 227 V HA 0.421 4.538 4.120 -0.005 0.000 0.282 227 V C -0.757 174.899 176.094 -0.729 0.000 1.039 227 V CA -0.596 61.226 62.300 -0.797 0.000 0.913 227 V CB 0.699 31.406 31.823 -1.859 0.000 0.983 227 V HN 0.609 nan 8.190 nan 0.000 0.460 228 Y N 0.785 120.951 120.300 -0.223 0.000 2.485 228 Y HA 0.473 5.020 4.550 -0.005 0.000 0.345 228 Y C 0.775 176.662 175.900 -0.022 0.000 0.998 228 Y CA -0.967 57.079 58.100 -0.090 0.000 1.059 228 Y CB 1.725 40.161 38.460 -0.040 0.000 1.234 228 Y HN 0.523 nan 8.280 nan 0.000 0.461 229 T N 2.888 117.524 114.554 0.136 0.000 2.799 229 T HA 0.134 4.481 4.350 -0.005 0.000 0.296 229 T C 0.334 175.132 174.700 0.163 0.000 0.947 229 T CA -0.484 61.679 62.100 0.105 0.000 1.141 229 T CB -0.040 68.798 68.868 -0.050 0.000 0.891 229 T HN 0.400 nan 8.240 nan 0.000 0.533 230 R N 3.908 124.538 120.500 0.217 0.000 2.459 230 R HA 0.129 4.466 4.340 -0.005 0.000 0.301 230 R C 1.124 177.627 176.300 0.339 0.000 1.286 230 R CA -0.240 55.976 56.100 0.194 0.000 1.046 230 R CB -0.450 29.856 30.300 0.010 0.000 1.071 230 R HN 0.536 nan 8.270 nan 0.000 0.512 231 V N 2.236 122.299 119.914 0.247 0.000 2.527 231 V HA -0.316 3.801 4.120 -0.005 0.000 0.255 231 V C 2.172 178.431 176.094 0.275 0.000 1.081 231 V CA 2.286 64.737 62.300 0.252 0.000 1.092 231 V CB -0.469 31.430 31.823 0.127 0.000 0.673 231 V HN 0.853 nan 8.190 nan 0.000 0.470 232 S N -0.714 115.139 115.700 0.255 0.000 2.515 232 S HA -0.166 4.301 4.470 -0.005 0.000 0.231 232 S C 1.503 176.223 174.600 0.200 0.000 0.987 232 S CA 1.130 59.457 58.200 0.212 0.000 0.936 232 S CB -0.460 62.875 63.200 0.225 0.000 0.766 232 S HN 0.732 nan 8.310 nan 0.000 0.528 233 H N -0.807 118.301 119.070 0.063 0.000 2.586 233 H HA 0.432 4.985 4.556 -0.005 0.000 0.273 233 H C -0.050 175.084 175.328 -0.323 0.000 0.997 233 H CA -0.509 55.470 56.048 -0.114 0.000 1.177 233 H CB -0.031 29.650 29.762 -0.135 0.000 1.471 233 H HN 0.512 nan 8.280 nan 0.000 0.538 234 F N -0.516 119.527 119.950 0.155 0.000 2.683 234 F HA 0.193 4.718 4.527 -0.005 0.000 0.306 234 F C 1.400 177.320 175.800 0.200 0.000 1.102 234 F CA -0.018 58.089 58.000 0.178 0.000 1.244 234 F CB 0.298 39.380 39.000 0.137 0.000 1.029 234 F HN 0.037 nan 8.300 nan 0.000 0.545 235 L N 0.739 122.077 121.223 0.192 0.000 2.013 235 L HA -0.186 4.151 4.340 -0.005 0.000 0.212 235 L C -0.392 176.539 176.870 0.101 0.000 1.073 235 L CA 1.786 56.687 54.840 0.102 0.000 0.753 235 L CB -1.847 40.200 42.059 -0.021 0.000 0.890 235 L HN 0.092 nan 8.230 nan 0.000 0.432 236 P HA -0.221 nan 4.420 nan 0.000 0.215 236 P C 1.267 178.666 177.300 0.165 0.000 1.157 236 P CA 1.370 64.517 63.100 0.079 0.000 0.868 236 P CB -0.137 31.601 31.700 0.064 0.000 0.788 237 W N 0.342 121.727 121.300 0.142 0.000 2.338 237 W HA -0.167 4.489 4.660 -0.005 0.000 0.304 237 W C 1.987 178.642 176.519 0.226 0.000 1.212 237 W CA 1.444 58.944 57.345 0.259 0.000 1.264 237 W CB -0.831 28.859 29.460 0.383 0.000 1.142 237 W HN -0.196 nan 8.180 nan 0.000 0.512 238 I N 0.369 121.122 120.570 0.304 0.000 2.226 238 I HA -0.325 3.842 4.170 -0.005 0.000 0.245 238 I C 2.580 178.583 176.117 -0.191 0.000 1.100 238 I CA 1.594 62.907 61.300 0.021 0.000 1.374 238 I CB -0.575 37.500 38.000 0.124 0.000 1.057 238 I HN -0.036 nan 8.210 nan 0.000 0.413 239 R N 0.463 120.898 120.500 -0.109 0.000 2.073 239 R HA -0.111 4.226 4.340 -0.005 0.000 0.229 239 R C 2.577 178.752 176.300 -0.209 0.000 1.120 239 R CA 1.728 57.734 56.100 -0.156 0.000 0.967 239 R CB -0.439 29.805 30.300 -0.093 0.000 0.862 239 R HN 0.446 nan 8.270 nan 0.000 0.436 240 S N 0.331 115.903 115.700 -0.213 0.000 2.399 240 S HA -0.148 4.319 4.470 -0.005 0.000 0.231 240 S C 1.620 175.942 174.600 -0.463 0.000 1.022 240 S CA 0.945 58.962 58.200 -0.306 0.000 0.983 240 S CB -0.424 62.586 63.200 -0.317 0.000 0.803 240 S HN 0.419 nan 8.310 nan 0.000 0.480 241 H N 1.287 120.044 119.070 -0.523 0.000 2.551 241 H HA 0.129 4.682 4.556 -0.005 0.000 0.266 241 H C 2.037 177.003 175.328 -0.604 0.000 0.964 241 H CA 1.463 57.159 56.048 -0.587 0.000 1.180 241 H CB 0.086 29.294 29.762 -0.924 0.000 1.408 241 H HN 0.762 nan 8.280 nan 0.000 0.563 242 T N -2.188 112.038 114.554 -0.546 0.000 3.037 242 T HA 0.081 4.428 4.350 -0.005 0.000 0.252 242 T C 1.805 176.383 174.700 -0.203 0.000 1.073 242 T CA -0.148 61.522 62.100 -0.717 0.000 1.091 242 T CB 0.518 68.838 68.868 -0.914 0.000 0.935 242 T HN 0.112 nan 8.240 nan 0.000 0.488 243 K N 1.078 121.378 120.400 -0.166 0.000 1.969 243 K HA 0.102 4.419 4.320 -0.005 0.000 0.216 243 K C 1.045 177.645 176.600 -0.001 0.000 1.048 243 K CA 1.377 57.622 56.287 -0.070 0.000 0.948 243 K CB 0.017 32.459 32.500 -0.097 0.000 0.726 243 K HN 0.535 nan 8.250 nan 0.000 0.442 999 H N 0.000 118.705 119.070 -0.609 0.000 2.539 999 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 999 H CA 0.000 55.922 56.048 -0.209 0.000 1.023 999 H CB 0.000 29.719 29.762 -0.072 0.000 1.292 999 H HN 0.000 nan 8.280 nan 0.000 0.496