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 3d3z_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIDTcSSDSP LScQTDNEAS ccFNSPGGSL LQTQFWDYDP SDGPSDSWTI DATA SEQUENCE HGLWPDNcDG TYQEYcDESR EYSNITSILE AQNRTELLSY MKEYWPDYEG DATA SEQUENCE ADEDESFWEH EWNKHGTcIN TIEPScYTDY YAQEEVGDFF QQVVDLFKTL DATA SEQUENCE DSYTALSDAG ITPSEDATYK LSDIEDALAA IHDGYPPYVG cEDGALSQLY DATA SEQUENCE YYFNVKGSAI GGTYVASERL EDSNcKDSGI KYPPKYSS 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.742 174.700 0.069 0.000 1.109 1 T CA 0.000 62.232 62.100 0.221 0.000 1.349 1 T CB 0.000 68.948 68.868 0.133 0.000 0.612 2 I N 3.434 123.901 120.570 -0.173 0.000 2.752 2 I HA 0.215 4.384 4.170 -0.002 0.000 0.289 2 I C 0.402 176.363 176.117 -0.260 0.000 1.197 2 I CA 0.108 61.076 61.300 -0.553 0.000 1.432 2 I CB 0.063 37.821 38.000 -0.404 0.000 1.359 2 I HN 0.754 nan 8.210 nan 0.000 0.571 3 D N 5.198 125.436 120.400 -0.270 0.000 2.478 3 D HA -0.019 4.621 4.640 -0.002 0.000 0.234 3 D C -0.309 175.935 176.300 -0.094 0.000 1.154 3 D CA 0.008 53.932 54.000 -0.127 0.000 0.874 3 D CB 0.246 40.990 40.800 -0.094 0.000 1.198 3 D HN 0.567 nan 8.370 nan 0.000 0.455 4 T N -0.465 114.058 114.554 -0.052 0.000 2.929 4 T HA 0.606 4.955 4.350 -0.002 0.000 0.284 4 T C -0.030 174.656 174.700 -0.023 0.000 1.014 4 T CA -0.976 61.103 62.100 -0.035 0.000 1.051 4 T CB 0.948 69.804 68.868 -0.021 0.000 1.028 4 T HN 0.610 nan 8.240 nan 0.000 0.485 5 c N 1.328 119.919 118.600 -0.016 0.000 2.667 5 c HA 0.792 5.361 4.570 -0.002 0.000 0.323 5 c C 0.885 174.974 174.090 -0.002 0.000 1.214 5 c CA -0.912 55.414 56.329 -0.005 0.000 1.721 5 c CB 1.632 44.143 42.510 0.001 0.000 2.275 5 c HN 1.102 nan 8.230 nan 0.000 0.491 6 S N 1.162 116.863 115.700 0.002 0.000 2.558 6 S HA 0.046 4.515 4.470 -0.002 0.000 0.288 6 S C 1.396 175.999 174.600 0.005 0.000 1.318 6 S CA 0.412 58.613 58.200 0.002 0.000 1.056 6 S CB 0.593 63.794 63.200 0.002 0.000 0.853 6 S HN 1.127 nan 8.310 nan 0.000 0.505 7 S N 2.247 117.949 115.700 0.004 0.000 2.500 7 S HA -0.135 4.334 4.470 -0.002 0.000 0.239 7 S C 1.153 175.758 174.600 0.008 0.000 0.989 7 S CA 1.045 59.249 58.200 0.005 0.000 0.951 7 S CB -0.393 62.810 63.200 0.005 0.000 0.759 7 S HN 0.910 nan 8.310 nan 0.000 0.523 8 D N 1.289 121.693 120.400 0.008 0.000 2.340 8 D HA 0.098 4.737 4.640 -0.002 0.000 0.220 8 D C 0.042 176.350 176.300 0.014 0.000 1.039 8 D CA -0.069 53.936 54.000 0.009 0.000 0.866 8 D CB -0.476 40.327 40.800 0.004 0.000 0.913 8 D HN 0.261 nan 8.370 nan 0.000 0.523 9 S N 2.314 118.026 115.700 0.020 0.000 2.563 9 S HA 0.139 4.608 4.470 -0.002 0.000 0.284 9 S C -2.231 172.403 174.600 0.057 0.000 1.331 9 S CA -0.627 57.594 58.200 0.036 0.000 1.047 9 S CB 0.644 63.873 63.200 0.047 0.000 0.859 9 S HN 0.321 nan 8.310 nan 0.000 0.514 10 P HA 0.155 nan 4.420 nan 0.000 0.276 10 P C -0.577 176.865 177.300 0.236 0.000 1.230 10 P CA -0.639 62.520 63.100 0.098 0.000 0.776 10 P CB 0.438 32.138 31.700 0.001 0.000 0.888 11 L N 3.596 124.919 121.223 0.166 0.000 2.455 11 L HA 0.087 4.426 4.340 -0.002 0.000 0.272 11 L C 0.774 177.765 176.870 0.202 0.000 1.174 11 L CA 0.586 55.501 54.840 0.126 0.000 0.869 11 L CB -0.096 42.000 42.059 0.063 0.000 1.130 11 L HN 0.471 nan 8.230 nan 0.000 0.474 12 S N 2.809 118.498 115.700 -0.017 0.000 2.573 12 S HA 0.126 4.595 4.470 -0.002 0.000 0.277 12 S C 1.423 175.994 174.600 -0.047 0.000 1.346 12 S CA -0.181 57.863 58.200 -0.260 0.000 1.034 12 S CB 0.318 63.222 63.200 -0.494 0.000 0.879 12 S HN 1.017 nan 8.310 nan 0.000 0.528 13 c N 0.759 119.352 118.600 -0.010 0.000 5.884 13 c HA -0.261 4.309 4.570 -0.002 0.000 0.328 13 c C 2.303 176.437 174.090 0.073 0.000 2.432 13 c CA 1.615 57.968 56.329 0.039 0.000 2.196 13 c CB -2.197 40.316 42.510 0.006 0.000 3.234 13 c HN 1.012 nan 8.230 nan 0.000 0.261 14 Q N 0.713 120.554 119.800 0.068 0.000 2.472 14 Q HA 0.034 4.373 4.340 -0.002 0.000 0.208 14 Q C 0.883 176.932 176.000 0.081 0.000 0.958 14 Q CA 1.433 57.272 55.803 0.059 0.000 0.932 14 Q CB 0.011 28.771 28.738 0.037 0.000 1.007 14 Q HN 0.952 nan 8.270 nan 0.000 0.508 15 T N -2.992 111.646 114.554 0.140 0.000 2.906 15 T HA 0.299 4.648 4.350 -0.002 0.000 0.295 15 T C -0.960 173.806 174.700 0.110 0.000 1.075 15 T CA -1.087 61.075 62.100 0.103 0.000 1.005 15 T CB 2.228 71.140 68.868 0.074 0.000 1.136 15 T HN -0.178 nan 8.240 nan 0.000 0.498 16 D N 2.194 122.599 120.400 0.009 0.000 2.359 16 D HA 0.452 5.091 4.640 -0.002 0.000 0.230 16 D C -0.584 175.611 176.300 -0.175 0.000 1.118 16 D CA -0.078 53.909 54.000 -0.022 0.000 0.844 16 D CB 0.848 41.637 40.800 -0.018 0.000 1.059 16 D HN 0.547 nan 8.370 nan 0.000 0.493 17 N N 0.717 119.223 118.700 -0.323 0.000 2.708 17 N HA 0.130 4.869 4.740 -0.002 0.000 0.257 17 N C -1.004 174.266 175.510 -0.401 0.000 1.373 17 N CA -0.729 51.938 53.050 -0.639 0.000 0.843 17 N CB 2.235 39.855 38.487 -1.444 0.000 1.503 17 N HN 0.099 nan 8.380 nan 0.000 0.504 18 E N 0.774 120.817 120.200 -0.262 0.000 2.301 18 E HA 0.362 4.711 4.350 -0.002 0.000 0.275 18 E C -0.468 176.204 176.600 0.119 0.000 1.030 18 E CA -0.485 55.897 56.400 -0.030 0.000 0.852 18 E CB 1.283 30.964 29.700 -0.032 0.000 1.060 18 E HN 0.634 nan 8.360 nan 0.000 0.401 19 A N 2.729 125.677 122.820 0.215 0.000 2.546 19 A HA 0.258 4.577 4.320 -0.002 0.000 0.243 19 A C 0.357 178.024 177.584 0.139 0.000 1.063 19 A CA 0.505 52.678 52.037 0.228 0.000 0.757 19 A CB -0.084 18.992 19.000 0.127 0.000 0.991 19 A HN 0.621 nan 8.150 nan 0.000 0.503 20 S N 0.423 116.212 115.700 0.148 0.000 2.727 20 S HA 0.271 4.740 4.470 -0.002 0.000 0.278 20 S C 0.601 175.245 174.600 0.073 0.000 1.186 20 S CA 0.055 58.308 58.200 0.088 0.000 0.836 20 S CB 0.265 63.510 63.200 0.074 0.000 1.186 20 S HN 0.835 nan 8.310 nan 0.000 0.499 21 c N 0.291 118.917 118.600 0.044 0.000 2.409 21 c HA 0.042 4.611 4.570 -0.002 0.000 0.288 21 c C 1.883 175.989 174.090 0.027 0.000 1.395 21 c CA 0.585 56.929 56.329 0.024 0.000 1.792 21 c CB -1.800 40.711 42.510 0.002 0.000 1.847 21 c HN 0.793 nan 8.230 nan 0.000 0.534 22 c N -1.061 117.576 118.600 0.061 0.000 2.881 22 c HA 0.414 4.984 4.570 -0.002 0.000 0.290 22 c C -0.076 174.123 174.090 0.181 0.000 1.362 22 c CA -0.274 56.100 56.329 0.075 0.000 1.757 22 c CB -1.593 40.950 42.510 0.054 0.000 2.265 22 c HN 0.531 nan 8.230 nan 0.000 0.600 23 F N 2.290 122.223 119.950 -0.028 0.000 2.730 23 F HA 0.395 4.921 4.527 -0.001 0.000 0.335 23 F C -0.681 175.105 175.800 -0.023 0.000 1.212 23 F CA -0.823 57.160 58.000 -0.028 0.000 1.016 23 F CB 0.632 39.619 39.000 -0.021 0.000 1.290 23 F HN 0.022 nan 8.300 nan 0.000 0.495 24 N N 4.265 122.635 118.700 -0.549 0.000 2.405 24 N HA 0.246 4.985 4.740 -0.002 0.000 0.260 24 N C -0.855 174.346 175.510 -0.515 0.000 1.152 24 N CA 0.256 53.058 53.050 -0.412 0.000 0.948 24 N CB 1.366 39.663 38.487 -0.318 0.000 1.111 24 N HN 0.496 nan 8.380 nan 0.000 0.485 25 S N 2.263 117.826 115.700 -0.228 0.000 2.560 25 S HA 0.298 4.767 4.470 -0.002 0.000 0.283 25 S C -2.282 172.309 174.600 -0.015 0.000 1.141 25 S CA -0.893 57.246 58.200 -0.101 0.000 0.902 25 S CB 1.449 64.678 63.200 0.047 0.000 1.104 25 S HN 0.268 nan 8.310 nan 0.000 0.454 26 P HA 0.177 nan 4.420 nan 0.000 0.236 26 P C 0.853 178.143 177.300 -0.016 0.000 1.177 26 P CA 0.378 63.480 63.100 0.002 0.000 0.773 26 P CB -0.345 31.365 31.700 0.017 0.000 0.878 27 G N 0.739 109.523 108.800 -0.027 0.000 3.102 27 G HA2 0.269 4.229 3.960 -0.002 0.000 0.264 27 G HA3 0.269 4.229 3.960 -0.002 0.000 0.264 27 G C 1.093 175.952 174.900 -0.068 0.000 0.788 27 G CA -0.045 45.044 45.100 -0.018 0.000 2.029 27 G HN 0.279 nan 8.290 nan 0.000 0.608 28 G N -0.025 108.723 108.800 -0.086 0.000 2.939 28 G HA2 0.159 4.118 3.960 -0.002 0.000 0.210 28 G HA3 0.159 4.118 3.960 -0.002 0.000 0.210 28 G C 0.820 175.679 174.900 -0.068 0.000 1.160 28 G CA 0.287 45.295 45.100 -0.153 0.000 0.770 28 G HN 0.603 nan 8.290 nan 0.000 0.543 29 S N 0.923 116.631 115.700 0.014 0.000 2.420 29 S HA 0.597 5.066 4.470 -0.002 0.000 0.313 29 S C -0.528 174.123 174.600 0.085 0.000 1.079 29 S CA -0.700 57.554 58.200 0.090 0.000 1.104 29 S CB 0.328 63.633 63.200 0.175 0.000 0.969 29 S HN -0.056 nan 8.310 nan 0.000 0.471 30 L N 5.569 126.857 121.223 0.110 0.000 2.272 30 L HA 0.519 4.858 4.340 -0.002 0.000 0.289 30 L C -1.001 175.930 176.870 0.102 0.000 1.032 30 L CA -0.622 54.285 54.840 0.112 0.000 0.810 30 L CB 1.186 43.357 42.059 0.186 0.000 1.205 30 L HN 0.589 nan 8.230 nan 0.000 0.422 31 L N 4.218 125.362 121.223 -0.131 0.000 2.280 31 L HA 0.355 4.694 4.340 -0.002 0.000 0.287 31 L C 0.390 176.994 176.870 -0.444 0.000 1.023 31 L CA -0.021 54.577 54.840 -0.403 0.000 0.819 31 L CB 1.059 42.662 42.059 -0.761 0.000 1.212 31 L HN 0.466 nan 8.230 nan 0.000 0.420 32 Q N 3.124 122.803 119.800 -0.202 0.000 2.337 32 Q HA 0.320 4.659 4.340 -0.002 0.000 0.255 32 Q C -0.525 175.303 176.000 -0.287 0.000 0.997 32 Q CA -0.108 55.545 55.803 -0.249 0.000 0.925 32 Q CB 1.087 29.789 28.738 -0.060 0.000 1.212 32 Q HN 0.741 nan 8.270 nan 0.000 0.436 33 T N 1.465 115.672 114.554 -0.578 0.000 2.895 33 T HA 0.693 5.042 4.350 -0.002 0.000 0.283 33 T C -0.148 174.436 174.700 -0.194 0.000 1.014 33 T CA -0.726 61.065 62.100 -0.515 0.000 1.037 33 T CB 1.849 69.943 68.868 -1.289 0.000 1.006 33 T HN 0.510 nan 8.240 nan 0.000 0.468 34 Q N 0.763 120.601 119.800 0.065 0.000 2.451 34 Q HA 0.630 4.969 4.340 -0.002 0.000 0.281 34 Q C -1.612 174.637 176.000 0.414 0.000 1.099 34 Q CA -0.875 55.093 55.803 0.276 0.000 0.806 34 Q CB 2.294 31.343 28.738 0.519 0.000 1.419 34 Q HN 0.612 nan 8.270 nan 0.000 0.427 35 F N 0.618 120.951 119.950 0.638 0.000 2.522 35 F HA 0.398 4.924 4.527 -0.002 0.000 0.324 35 F C -0.781 175.228 175.800 0.348 0.000 1.077 35 F CA -0.925 57.364 58.000 0.482 0.000 0.944 35 F CB 1.464 40.613 39.000 0.250 0.000 1.175 35 F HN 0.463 nan 8.300 nan 0.000 0.468 36 W N 4.984 126.234 121.300 -0.083 0.000 2.322 36 W HA 0.305 4.964 4.660 -0.001 0.000 0.321 36 W C -1.339 175.074 176.519 -0.176 0.000 0.991 36 W CA -0.653 56.363 57.345 -0.547 0.000 1.448 36 W CB 1.012 29.714 29.460 -1.264 0.000 1.239 36 W HN 0.415 nan 8.180 nan 0.000 0.399 37 D N 5.643 125.710 120.400 -0.555 0.000 2.396 37 D HA 0.048 4.687 4.640 -0.002 0.000 0.225 37 D C 0.589 176.434 176.300 -0.759 0.000 1.121 37 D CA -0.022 53.613 54.000 -0.608 0.000 0.853 37 D CB 0.600 41.137 40.800 -0.439 0.000 1.043 37 D HN 0.535 nan 8.370 nan 0.000 0.500 38 Y N -0.073 119.893 120.300 -0.557 0.000 2.535 38 Y HA 0.308 4.858 4.550 -0.001 0.000 0.264 38 Y C 0.137 175.843 175.900 -0.324 0.000 1.087 38 Y CA -0.465 57.345 58.100 -0.483 0.000 1.285 38 Y CB 0.671 38.968 38.460 -0.271 0.000 1.200 38 Y HN 0.030 nan 8.280 nan 0.000 0.514 39 D N 2.332 122.285 120.400 -0.744 0.000 2.330 39 D HA 0.296 4.935 4.640 -0.002 0.000 0.249 39 D C -2.914 173.116 176.300 -0.450 0.000 1.306 39 D CA -1.825 51.937 54.000 -0.397 0.000 0.956 39 D CB 1.290 42.002 40.800 -0.147 0.000 1.261 39 D HN 0.135 nan 8.370 nan 0.000 0.544 40 P HA 0.327 nan 4.420 nan 0.000 0.278 40 P C -0.234 176.868 177.300 -0.330 0.000 1.238 40 P CA -0.462 62.498 63.100 -0.234 0.000 0.794 40 P CB 1.103 32.746 31.700 -0.095 0.000 0.955 41 S N 1.244 116.732 115.700 -0.354 0.000 2.580 41 S HA 0.403 4.872 4.470 -0.002 0.000 0.274 41 S C -0.038 174.362 174.600 -0.333 0.000 1.329 41 S CA -0.266 57.594 58.200 -0.567 0.000 1.036 41 S CB 0.344 62.867 63.200 -1.127 0.000 0.919 41 S HN 0.711 nan 8.310 nan 0.000 0.515 42 D N -0.869 119.345 120.400 -0.311 0.000 2.596 42 D HA 0.694 5.333 4.640 -0.002 0.000 0.262 42 D C 0.145 176.425 176.300 -0.033 0.000 1.210 42 D CA -0.208 53.764 54.000 -0.047 0.000 0.873 42 D CB 0.366 41.155 40.800 -0.018 0.000 1.408 42 D HN 0.794 nan 8.370 nan 0.000 0.441 43 G N -0.589 108.235 108.800 0.041 0.000 2.796 43 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.226 43 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.226 43 G C -2.723 172.201 174.900 0.040 0.000 1.381 43 G CA -0.592 44.497 45.100 -0.018 0.000 0.867 43 G HN 0.692 nan 8.290 nan 0.000 0.552 44 P HA 0.342 nan 4.420 nan 0.000 0.272 44 P C 0.987 178.349 177.300 0.104 0.000 1.223 44 P CA 0.268 63.395 63.100 0.044 0.000 0.784 44 P CB 0.858 32.580 31.700 0.038 0.000 0.923 45 S N 0.714 116.509 115.700 0.159 0.000 2.402 45 S HA -0.167 4.302 4.470 -0.002 0.000 0.233 45 S C 0.903 175.548 174.600 0.074 0.000 1.030 45 S CA 1.845 60.141 58.200 0.160 0.000 1.003 45 S CB -0.738 62.572 63.200 0.183 0.000 0.813 45 S HN 0.699 nan 8.310 nan 0.000 0.477 46 D N -0.089 120.250 120.400 -0.101 0.000 2.772 46 D HA 0.347 4.987 4.640 -0.002 0.000 0.272 46 D C -0.282 175.745 176.300 -0.455 0.000 1.314 46 D CA -0.196 53.389 54.000 -0.691 0.000 0.835 46 D CB 0.087 40.472 40.800 -0.693 0.000 1.080 46 D HN 0.088 nan 8.370 nan 0.000 0.482 47 S N -0.562 115.242 115.700 0.173 0.000 2.536 47 S HA 0.516 4.985 4.470 -0.002 0.000 0.271 47 S C -1.304 173.762 174.600 0.777 0.000 1.134 47 S CA -0.815 57.699 58.200 0.523 0.000 0.897 47 S CB 0.624 64.128 63.200 0.505 0.000 1.094 47 S HN 0.129 nan 8.310 nan 0.000 0.473 48 W N 2.281 124.014 121.300 0.721 0.000 2.049 48 W HA 0.487 5.146 4.660 -0.001 0.000 0.356 48 W C 1.129 178.058 176.519 0.683 0.000 1.323 48 W CA -0.020 57.771 57.345 0.743 0.000 1.336 48 W CB 0.307 30.176 29.460 0.682 0.000 1.176 48 W HN 0.738 nan 8.180 nan 0.000 0.623 49 T N -1.656 113.366 114.554 0.779 0.000 2.926 49 T HA 0.691 5.040 4.350 -0.002 0.000 0.289 49 T C -0.537 174.303 174.700 0.233 0.000 1.054 49 T CA -1.000 61.391 62.100 0.485 0.000 1.015 49 T CB 1.149 70.248 68.868 0.386 0.000 1.167 49 T HN 0.227 nan 8.240 nan 0.000 0.526 50 I N 1.425 121.820 120.570 -0.291 0.000 2.441 50 I HA 0.203 4.372 4.170 -0.002 0.000 0.287 50 I C 1.508 177.482 176.117 -0.239 0.000 1.049 50 I CA -0.402 60.514 61.300 -0.640 0.000 1.381 50 I CB 0.770 37.916 38.000 -1.423 0.000 1.409 50 I HN 0.864 nan 8.210 nan 0.000 0.523 51 H N 4.522 123.370 119.070 -0.369 0.000 2.355 51 H HA 0.323 4.878 4.556 -0.002 0.000 0.312 51 H C 0.875 176.179 175.328 -0.040 0.000 1.051 51 H CA 0.500 56.485 56.048 -0.104 0.000 1.389 51 H CB 0.846 30.270 29.762 -0.564 0.000 1.455 51 H HN 0.733 nan 8.280 nan 0.000 0.575 52 G N 0.215 108.823 108.800 -0.319 0.000 2.348 52 G HA2 0.331 4.290 3.960 -0.002 0.000 0.296 52 G HA3 0.331 4.290 3.960 -0.002 0.000 0.296 52 G C -2.253 172.307 174.900 -0.566 0.000 1.258 52 G CA -0.443 44.491 45.100 -0.278 0.000 0.868 52 G HN 0.230 nan 8.290 nan 0.000 0.488 53 L N -0.068 120.974 121.223 -0.303 0.000 2.482 53 L HA 0.853 5.192 4.340 -0.002 0.000 0.269 53 L C -1.920 174.949 176.870 -0.002 0.000 0.967 53 L CA -0.782 53.885 54.840 -0.289 0.000 0.851 53 L CB 1.442 43.375 42.059 -0.210 0.000 1.242 53 L HN 0.563 nan 8.230 nan 0.000 0.404 54 W N 6.021 127.115 121.300 -0.344 0.000 2.600 54 W HA 0.519 5.178 4.660 -0.002 0.000 0.325 54 W C -2.518 173.852 176.519 -0.248 0.000 1.034 54 W CA -2.735 54.315 57.345 -0.492 0.000 1.226 54 W CB 1.260 30.175 29.460 -0.907 0.000 1.379 54 W HN 0.335 nan 8.180 nan 0.000 0.466 55 P HA 0.106 nan 4.420 nan 0.000 0.286 55 P C -0.267 177.091 177.300 0.096 0.000 1.321 55 P CA 0.060 63.204 63.100 0.073 0.000 0.790 55 P CB 1.303 33.035 31.700 0.053 0.000 0.897 56 D N 2.336 122.793 120.400 0.096 0.000 2.181 56 D HA 0.241 4.880 4.640 -0.002 0.000 0.248 56 D C 0.538 176.907 176.300 0.116 0.000 1.020 56 D CA -0.277 53.812 54.000 0.148 0.000 0.891 56 D CB 0.669 41.576 40.800 0.179 0.000 1.187 56 D HN 0.186 nan 8.370 nan 0.000 0.443 57 N N 0.303 119.076 118.700 0.122 0.000 2.344 57 N HA -0.055 4.684 4.740 -0.002 0.000 0.236 57 N C 0.912 176.473 175.510 0.085 0.000 1.279 57 N CA -0.035 53.064 53.050 0.081 0.000 0.882 57 N CB 0.393 38.922 38.487 0.069 0.000 1.110 57 N HN 0.446 nan 8.380 nan 0.000 0.436 58 c N -0.272 118.362 118.600 0.058 0.000 2.432 58 c HA -0.094 4.476 4.570 -0.002 0.000 0.282 58 c C 1.584 175.707 174.090 0.056 0.000 1.388 58 c CA 0.424 56.785 56.329 0.053 0.000 1.777 58 c CB -1.054 41.479 42.510 0.039 0.000 1.882 58 c HN 0.770 nan 8.230 nan 0.000 0.520 59 D N -0.358 120.078 120.400 0.059 0.000 2.328 59 D HA 0.217 4.856 4.640 -0.002 0.000 0.226 59 D C 1.520 177.867 176.300 0.077 0.000 1.066 59 D CA 0.896 54.929 54.000 0.054 0.000 0.861 59 D CB -0.452 40.373 40.800 0.042 0.000 0.912 59 D HN 0.458 nan 8.370 nan 0.000 0.521 60 G N 0.140 109.009 108.800 0.115 0.000 2.217 60 G HA2 -0.309 3.651 3.960 -0.002 0.000 0.246 60 G HA3 -0.309 3.651 3.960 -0.002 0.000 0.246 60 G C 0.664 175.690 174.900 0.209 0.000 0.990 60 G CA 0.594 45.795 45.100 0.168 0.000 0.627 60 G HN 0.781 nan 8.290 nan 0.000 0.522 61 T N -0.892 113.752 114.554 0.150 0.000 2.698 61 T HA 0.604 4.953 4.350 -0.002 0.000 0.295 61 T C 0.037 174.874 174.700 0.228 0.000 1.007 61 T CA 0.655 62.830 62.100 0.124 0.000 0.980 61 T CB 1.331 70.204 68.868 0.007 0.000 1.036 61 T HN 1.714 nan 8.240 nan 0.000 0.526 62 Y N -2.828 117.479 120.300 0.011 0.000 2.656 62 Y HA 0.723 5.272 4.550 -0.002 0.000 0.334 62 Y C -0.929 174.955 175.900 -0.027 0.000 1.179 62 Y CA -1.639 56.461 58.100 -0.002 0.000 1.050 62 Y CB 0.890 39.349 38.460 -0.001 0.000 1.308 62 Y HN 0.571 nan 8.280 nan 0.000 0.456 63 Q N 1.151 120.998 119.800 0.078 0.000 2.195 63 Q HA 0.613 4.952 4.340 -0.002 0.000 0.250 63 Q C -1.297 174.724 176.000 0.035 0.000 0.988 63 Q CA -0.868 54.921 55.803 -0.022 0.000 0.911 63 Q CB 1.976 30.695 28.738 -0.032 0.000 1.258 63 Q HN 0.709 nan 8.270 nan 0.000 0.475 64 E N -0.524 119.637 120.200 -0.065 0.000 2.392 64 E HA 0.384 4.733 4.350 -0.002 0.000 0.279 64 E C -1.266 175.249 176.600 -0.141 0.000 0.964 64 E CA -1.096 55.169 56.400 -0.224 0.000 0.777 64 E CB 0.883 30.473 29.700 -0.182 0.000 1.249 64 E HN 0.518 nan 8.360 nan 0.000 0.449 65 Y N -0.510 119.643 120.300 -0.245 0.000 3.057 65 Y HA -0.253 4.297 4.550 -0.001 0.000 0.192 65 Y C 0.577 176.373 175.900 -0.173 0.000 1.448 65 Y CA 0.107 58.079 58.100 -0.214 0.000 1.065 65 Y CB -2.400 35.965 38.460 -0.158 0.000 1.369 65 Y HN 0.711 nan 8.280 nan 0.000 0.460 66 c N -0.570 117.959 118.600 -0.118 0.000 2.594 66 c HA 0.123 4.693 4.570 -0.002 0.000 0.265 66 c C 0.915 174.960 174.090 -0.075 0.000 1.351 66 c CA 0.875 57.150 56.329 -0.090 0.000 1.744 66 c CB -0.103 42.338 42.510 -0.114 0.000 1.890 66 c HN 0.701 nan 8.230 nan 0.000 0.551 67 D N -0.122 120.225 120.400 -0.088 0.000 2.319 67 D HA 0.056 4.696 4.640 -0.002 0.000 0.237 67 D C 0.486 176.750 176.300 -0.060 0.000 1.353 67 D CA -0.138 53.825 54.000 -0.061 0.000 0.992 67 D CB 0.446 41.217 40.800 -0.049 0.000 1.368 67 D HN 0.274 nan 8.370 nan 0.000 0.564 68 E N 1.337 121.509 120.200 -0.045 0.000 2.204 68 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 68 E C 1.310 177.867 176.600 -0.072 0.000 0.990 68 E CA 1.264 57.633 56.400 -0.052 0.000 0.821 68 E CB 0.362 30.037 29.700 -0.041 0.000 0.750 68 E HN 0.386 nan 8.360 nan 0.000 0.477 69 S N -0.318 115.351 115.700 -0.053 0.000 2.515 69 S HA -0.014 4.455 4.470 -0.002 0.000 0.231 69 S C 1.437 175.989 174.600 -0.080 0.000 0.987 69 S CA 0.183 58.356 58.200 -0.045 0.000 0.936 69 S CB 0.061 63.257 63.200 -0.006 0.000 0.766 69 S HN 0.181 nan 8.310 nan 0.000 0.528 70 R N 0.762 121.196 120.500 -0.109 0.000 2.662 70 R HA 0.347 4.686 4.340 -0.002 0.000 0.396 70 R C -0.752 175.346 176.300 -0.336 0.000 1.096 70 R CA -0.117 55.900 56.100 -0.138 0.000 1.081 70 R CB 0.555 30.985 30.300 0.218 0.000 1.382 70 R HN 0.505 nan 8.270 nan 0.000 0.580 71 E N 0.444 120.377 120.200 -0.445 0.000 2.216 71 E HA 0.286 4.635 4.350 -0.002 0.000 0.279 71 E C -1.152 175.151 176.600 -0.495 0.000 0.997 71 E CA -0.372 55.865 56.400 -0.273 0.000 0.817 71 E CB 1.292 30.946 29.700 -0.076 0.000 1.096 71 E HN -0.009 nan 8.360 nan 0.000 0.393 72 Y N -0.288 120.180 120.300 0.281 0.000 2.545 72 Y HA 0.195 4.744 4.550 -0.002 0.000 0.348 72 Y C 0.580 176.583 175.900 0.172 0.000 1.002 72 Y CA -1.007 57.205 58.100 0.185 0.000 1.039 72 Y CB 2.164 40.703 38.460 0.133 0.000 1.271 72 Y HN 0.489 nan 8.280 nan 0.000 0.467 73 S N -0.293 115.582 115.700 0.292 0.000 2.741 73 S HA 0.179 4.648 4.470 -0.002 0.000 0.247 73 S C -0.439 174.250 174.600 0.149 0.000 1.050 73 S CA -0.434 57.882 58.200 0.193 0.000 1.025 73 S CB -0.719 62.562 63.200 0.134 0.000 0.897 73 S HN 0.702 nan 8.310 nan 0.000 0.508 74 N N 0.709 119.502 118.700 0.155 0.000 2.595 74 N HA 0.191 4.930 4.740 -0.002 0.000 0.291 74 N C 0.474 175.994 175.510 0.017 0.000 1.706 74 N CA -0.548 52.545 53.050 0.071 0.000 0.867 74 N CB -0.498 38.015 38.487 0.043 0.000 1.414 74 N HN 0.178 nan 8.380 nan 0.000 0.492 75 I N 0.656 121.255 120.570 0.049 0.000 2.208 75 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 75 I C 1.821 177.872 176.117 -0.109 0.000 1.097 75 I CA 1.317 62.584 61.300 -0.056 0.000 1.363 75 I CB -1.428 36.554 38.000 -0.030 0.000 1.051 75 I HN 0.227 nan 8.210 nan 0.000 0.413 76 T N 0.783 115.341 114.554 0.007 0.000 2.684 76 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 76 T C 2.147 176.822 174.700 -0.043 0.000 1.036 76 T CA 1.890 63.999 62.100 0.014 0.000 1.148 76 T CB -0.203 68.725 68.868 0.099 0.000 0.863 76 T HN 0.293 nan 8.240 nan 0.000 0.436 77 S N 0.946 116.624 115.700 -0.036 0.000 2.382 77 S HA 0.012 4.481 4.470 -0.002 0.000 0.228 77 S C 2.023 176.570 174.600 -0.089 0.000 1.027 77 S CA 0.796 58.964 58.200 -0.052 0.000 0.991 77 S CB -0.397 62.780 63.200 -0.038 0.000 0.823 77 S HN 0.414 nan 8.310 nan 0.000 0.469 78 I N 1.259 121.753 120.570 -0.127 0.000 2.202 78 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 78 I C 2.030 178.061 176.117 -0.142 0.000 1.091 78 I CA 1.086 62.285 61.300 -0.168 0.000 1.368 78 I CB -0.332 37.513 38.000 -0.259 0.000 1.058 78 I HN 0.236 nan 8.210 nan 0.000 0.410 79 L N 0.164 121.291 121.223 -0.161 0.000 2.046 79 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 79 L C 2.476 179.286 176.870 -0.100 0.000 1.077 79 L CA 1.476 56.228 54.840 -0.147 0.000 0.747 79 L CB -0.627 41.300 42.059 -0.220 0.000 0.896 79 L HN 0.249 nan 8.230 nan 0.000 0.432 80 E N 0.315 120.463 120.200 -0.086 0.000 2.051 80 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 80 E C 2.306 178.864 176.600 -0.069 0.000 0.991 80 E CA 1.211 57.573 56.400 -0.063 0.000 0.799 80 E CB -0.220 29.451 29.700 -0.048 0.000 0.748 80 E HN 0.481 nan 8.360 nan 0.000 0.449 81 A N 0.986 123.759 122.820 -0.079 0.000 2.024 81 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 81 A C 1.815 179.332 177.584 -0.112 0.000 1.164 81 A CA 1.361 53.343 52.037 -0.092 0.000 0.643 81 A CB -0.303 18.640 19.000 -0.095 0.000 0.806 81 A HN 0.211 nan 8.150 nan 0.000 0.451 82 Q N -0.554 119.190 119.800 -0.093 0.000 2.320 82 Q HA 0.061 4.401 4.340 -0.002 0.000 0.201 82 Q C -0.436 175.521 176.000 -0.072 0.000 0.910 82 Q CA -0.055 55.696 55.803 -0.088 0.000 0.946 82 Q CB 0.197 28.934 28.738 -0.003 0.000 1.062 82 Q HN 0.686 nan 8.270 nan 0.000 0.503 83 N N 1.139 119.797 118.700 -0.070 0.000 2.725 83 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 83 N C -0.778 174.709 175.510 -0.038 0.000 1.103 83 N CA 0.858 53.877 53.050 -0.053 0.000 0.707 83 N CB -1.031 37.422 38.487 -0.056 0.000 1.043 83 N HN 0.408 nan 8.380 nan 0.000 0.553 84 R N 0.758 121.233 120.500 -0.042 0.000 4.518 84 R HA 0.110 4.449 4.340 -0.002 0.000 0.243 84 R C 1.635 177.914 176.300 -0.036 0.000 1.720 84 R CA 0.454 56.532 56.100 -0.035 0.000 1.526 84 R CB -0.236 30.039 30.300 -0.041 0.000 1.425 84 R HN 0.364 nan 8.270 nan 0.000 0.787 85 T N -2.453 112.089 114.554 -0.021 0.000 2.857 85 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 85 T C 1.411 176.122 174.700 0.018 0.000 1.048 85 T CA 0.897 62.993 62.100 -0.006 0.000 1.139 85 T CB 0.123 68.989 68.868 -0.003 0.000 0.874 85 T HN 0.253 nan 8.240 nan 0.000 0.455 86 E N 1.447 121.660 120.200 0.022 0.000 2.051 86 E HA -0.001 4.348 4.350 -0.002 0.000 0.192 86 E C 2.027 178.676 176.600 0.080 0.000 0.991 86 E CA 1.028 57.459 56.400 0.051 0.000 0.799 86 E CB -0.567 29.151 29.700 0.030 0.000 0.748 86 E HN 0.376 nan 8.360 nan 0.000 0.449 87 L N 0.418 121.661 121.223 0.033 0.000 2.017 87 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 87 L C 2.092 178.980 176.870 0.029 0.000 1.073 87 L CA 1.420 56.278 54.840 0.030 0.000 0.745 87 L CB -0.556 41.488 42.059 -0.025 0.000 0.894 87 L HN 0.197 nan 8.230 nan 0.000 0.432 88 L N -0.941 120.256 121.223 -0.043 0.000 2.046 88 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 88 L C 2.491 179.387 176.870 0.043 0.000 1.077 88 L CA 2.039 56.823 54.840 -0.094 0.000 0.747 88 L CB -0.895 41.114 42.059 -0.084 0.000 0.896 88 L HN 0.330 nan 8.230 nan 0.000 0.432 89 S N -1.463 114.294 115.700 0.095 0.000 2.359 89 S HA -0.266 4.204 4.470 -0.002 0.000 0.224 89 S C 1.878 176.596 174.600 0.197 0.000 1.035 89 S CA 1.672 59.952 58.200 0.133 0.000 1.018 89 S CB -0.701 62.571 63.200 0.120 0.000 0.876 89 S HN 0.647 nan 8.310 nan 0.000 0.448 90 Y N 1.747 122.126 120.300 0.131 0.000 2.181 90 Y HA -0.156 4.393 4.550 -0.002 0.000 0.288 90 Y C 2.253 178.319 175.900 0.276 0.000 1.146 90 Y CA 1.597 59.837 58.100 0.233 0.000 1.164 90 Y CB -0.301 38.279 38.460 0.199 0.000 0.982 90 Y HN 0.181 nan 8.280 nan 0.000 0.515 91 M N -0.025 119.775 119.600 0.333 0.000 2.159 91 M HA -0.246 4.233 4.480 -0.002 0.000 0.263 91 M C 2.034 178.597 176.300 0.437 0.000 1.063 91 M CA 1.822 57.288 55.300 0.278 0.000 1.110 91 M CB -0.268 32.144 32.600 -0.314 0.000 1.374 91 M HN 0.105 nan 8.290 nan 0.000 0.411 92 K N -0.130 120.491 120.400 0.367 0.000 2.103 92 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 92 K C 1.957 178.665 176.600 0.181 0.000 1.048 92 K CA 1.528 58.021 56.287 0.343 0.000 0.930 92 K CB -0.119 32.517 32.500 0.227 0.000 0.716 92 K HN 0.191 nan 8.250 nan 0.000 0.444 93 E N -0.152 120.080 120.200 0.054 0.000 2.060 93 E HA -0.102 4.247 4.350 -0.002 0.000 0.189 93 E C 0.984 177.418 176.600 -0.276 0.000 0.974 93 E CA 1.385 57.673 56.400 -0.187 0.000 0.808 93 E CB 0.067 29.553 29.700 -0.356 0.000 0.768 93 E HN 0.341 nan 8.360 nan 0.000 0.453 94 Y N -2.494 117.771 120.300 -0.059 0.000 2.445 94 Y HA 0.227 4.777 4.550 -0.001 0.000 0.247 94 Y C 0.434 176.396 175.900 0.104 0.000 1.129 94 Y CA -0.261 57.800 58.100 -0.066 0.000 1.251 94 Y CB 0.661 38.899 38.460 -0.371 0.000 1.176 94 Y HN 0.129 nan 8.280 nan 0.000 0.522 95 W N 4.129 125.568 121.300 0.231 0.000 1.513 95 W HA 0.391 5.051 4.660 -0.001 0.000 0.311 95 W C -3.005 173.876 176.519 0.602 0.000 0.821 95 W CA -2.895 54.684 57.345 0.390 0.000 2.622 95 W CB 0.333 29.998 29.460 0.341 0.000 1.907 95 W HN -0.119 nan 8.180 nan 0.000 0.562 96 P HA 0.042 nan 4.420 nan 0.000 0.274 96 P C -0.047 177.524 177.300 0.452 0.000 1.231 96 P CA 0.260 63.622 63.100 0.437 0.000 0.790 96 P CB 1.502 33.336 31.700 0.224 0.000 0.951 97 D N 1.893 122.395 120.400 0.170 0.000 2.343 97 D HA -0.030 4.609 4.640 -0.002 0.000 0.255 97 D C 1.176 177.314 176.300 -0.270 0.000 1.187 97 D CA -0.195 53.697 54.000 -0.180 0.000 0.875 97 D CB 0.473 41.084 40.800 -0.314 0.000 1.136 97 D HN 0.354 nan 8.370 nan 0.000 0.469 98 Y N 2.860 123.028 120.300 -0.220 0.000 2.241 98 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 98 Y C 1.824 177.615 175.900 -0.182 0.000 1.166 98 Y CA 1.484 59.448 58.100 -0.227 0.000 1.203 98 Y CB -0.516 37.738 38.460 -0.344 0.000 0.977 98 Y HN 0.479 nan 8.280 nan 0.000 0.529 99 E N 1.096 120.865 120.200 -0.718 0.000 2.204 99 E HA 0.222 4.571 4.350 -0.002 0.000 0.194 99 E C 0.780 177.255 176.600 -0.208 0.000 0.989 99 E CA 0.725 56.891 56.400 -0.390 0.000 0.824 99 E CB -0.197 29.172 29.700 -0.551 0.000 0.756 99 E HN 0.665 nan 8.360 nan 0.000 0.477 100 G N -1.762 106.910 108.800 -0.214 0.000 2.353 100 G HA2 0.170 4.129 3.960 -0.002 0.000 0.308 100 G HA3 0.170 4.129 3.960 -0.002 0.000 0.308 100 G C 0.198 175.012 174.900 -0.145 0.000 1.418 100 G CA -0.290 44.731 45.100 -0.131 0.000 0.966 100 G HN 0.086 nan 8.290 nan 0.000 0.638 101 A N -0.425 122.334 122.820 -0.101 0.000 1.978 101 A HA 0.018 4.337 4.320 -0.002 0.000 0.220 101 A C 1.833 179.324 177.584 -0.155 0.000 1.170 101 A CA 2.634 54.607 52.037 -0.106 0.000 0.636 101 A CB -0.412 18.556 19.000 -0.054 0.000 0.810 101 A HN 0.611 nan 8.150 nan 0.000 0.448 102 D N -0.489 119.832 120.400 -0.132 0.000 2.310 102 D HA -0.032 4.607 4.640 -0.002 0.000 0.212 102 D C 1.338 177.537 176.300 -0.169 0.000 0.965 102 D CA 1.059 54.981 54.000 -0.131 0.000 0.879 102 D CB -0.130 40.614 40.800 -0.094 0.000 0.921 102 D HN 0.532 nan 8.370 nan 0.000 0.510 103 E N 0.085 120.159 120.200 -0.211 0.000 2.472 103 E HA 0.003 4.352 4.350 -0.002 0.000 0.196 103 E C 1.155 177.566 176.600 -0.314 0.000 1.033 103 E CA 0.012 56.272 56.400 -0.234 0.000 0.886 103 E CB 0.191 29.731 29.700 -0.268 0.000 0.944 103 E HN 0.089 nan 8.360 nan 0.000 0.492 104 D N 0.981 121.109 120.400 -0.454 0.000 2.133 104 D HA -0.241 4.398 4.640 -0.002 0.000 0.192 104 D C 1.813 177.409 176.300 -1.173 0.000 1.001 104 D CA 1.383 54.809 54.000 -0.956 0.000 0.844 104 D CB -0.097 39.911 40.800 -1.320 0.000 0.944 104 D HN 0.159 nan 8.370 nan 0.000 0.447 105 E N 0.783 120.576 120.200 -0.678 0.000 2.058 105 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 105 E C 1.889 178.432 176.600 -0.095 0.000 0.997 105 E CA 1.829 58.053 56.400 -0.294 0.000 0.801 105 E CB -0.305 29.323 29.700 -0.119 0.000 0.746 105 E HN 0.131 nan 8.360 nan 0.000 0.450 106 S N -0.113 115.544 115.700 -0.072 0.000 2.423 106 S HA -0.052 4.417 4.470 -0.002 0.000 0.231 106 S C 1.579 176.302 174.600 0.205 0.000 1.014 106 S CA 0.746 58.985 58.200 0.065 0.000 0.965 106 S CB -0.430 62.785 63.200 0.024 0.000 0.785 106 S HN 0.354 nan 8.310 nan 0.000 0.495 107 F N 1.974 121.881 119.950 -0.072 0.000 2.128 107 F HA 0.025 4.551 4.527 -0.002 0.000 0.295 107 F C 1.725 177.716 175.800 0.319 0.000 1.100 107 F CA 0.417 58.475 58.000 0.096 0.000 1.260 107 F CB -0.755 38.215 39.000 -0.051 0.000 1.009 107 F HN 0.201 nan 8.300 nan 0.000 0.476 108 W N 1.222 122.542 121.300 0.033 0.000 2.358 108 W HA -0.123 4.536 4.660 -0.001 0.000 0.303 108 W C 2.350 179.026 176.519 0.263 0.000 1.208 108 W CA 1.116 58.415 57.345 -0.077 0.000 1.274 108 W CB -1.547 27.690 29.460 -0.372 0.000 1.138 108 W HN 0.184 nan 8.180 nan 0.000 0.515 109 E N -0.536 119.934 120.200 0.450 0.000 2.049 109 E HA -0.316 4.033 4.350 -0.002 0.000 0.198 109 E C 1.890 178.747 176.600 0.428 0.000 1.007 109 E CA 2.151 58.810 56.400 0.431 0.000 0.809 109 E CB -0.631 29.259 29.700 0.317 0.000 0.749 109 E HN 0.302 nan 8.360 nan 0.000 0.450 110 H N 0.890 120.165 119.070 0.342 0.000 2.289 110 H HA -0.137 4.418 4.556 -0.002 0.000 0.296 110 H C 1.982 177.466 175.328 0.259 0.000 1.091 110 H CA 1.943 58.182 56.048 0.317 0.000 1.274 110 H CB 0.144 30.143 29.762 0.395 0.000 1.364 110 H HN 0.049 nan 8.280 nan 0.000 0.490 111 E N 0.097 120.482 120.200 0.308 0.000 2.051 111 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 111 E C 2.303 178.959 176.600 0.093 0.000 0.991 111 E CA 1.029 57.606 56.400 0.295 0.000 0.799 111 E CB -0.846 29.226 29.700 0.619 0.000 0.748 111 E HN 0.692 nan 8.360 nan 0.000 0.449 112 W N 2.294 123.626 121.300 0.054 0.000 2.353 112 W HA -0.207 4.452 4.660 -0.002 0.000 0.319 112 W C 1.449 177.843 176.519 -0.209 0.000 1.207 112 W CA 1.512 58.721 57.345 -0.226 0.000 1.291 112 W CB -0.373 29.137 29.460 0.084 0.000 1.159 112 W HN 0.047 nan 8.180 nan 0.000 0.478 113 N N 0.982 119.489 118.700 -0.322 0.000 2.069 113 N HA -0.223 4.516 4.740 -0.002 0.000 0.191 113 N C 1.698 176.845 175.510 -0.605 0.000 1.031 113 N CA 2.189 55.029 53.050 -0.350 0.000 0.852 113 N CB -0.869 37.672 38.487 0.090 0.000 1.018 113 N HN 0.311 nan 8.380 nan 0.000 0.423 114 K N -0.490 119.388 120.400 -0.869 0.000 2.031 114 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 114 K C 1.494 177.419 176.600 -1.125 0.000 1.049 114 K CA 1.125 56.485 56.287 -1.544 0.000 0.939 114 K CB 0.130 31.603 32.500 -1.712 0.000 0.717 114 K HN 0.259 nan 8.250 nan 0.000 0.438 115 H N -1.911 116.761 119.070 -0.664 0.000 2.501 115 H HA 0.164 4.719 4.556 -0.001 0.000 0.281 115 H C 1.990 176.994 175.328 -0.539 0.000 0.988 115 H CA 0.867 56.635 56.048 -0.467 0.000 1.232 115 H CB -0.128 29.500 29.762 -0.222 0.000 1.455 115 H HN 0.363 nan 8.280 nan 0.000 0.501 116 G N 1.122 109.443 108.800 -0.799 0.000 2.469 116 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.220 116 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.220 116 G C 1.822 175.968 174.900 -1.258 0.000 1.136 116 G CA 2.031 46.299 45.100 -1.388 0.000 0.759 116 G HN 0.520 nan 8.290 nan 0.000 0.562 117 T N -2.734 111.033 114.554 -1.313 0.000 3.051 117 T HA -0.058 4.291 4.350 -0.002 0.000 0.269 117 T C 1.900 176.373 174.700 -0.379 0.000 1.127 117 T CA 1.206 62.847 62.100 -0.765 0.000 1.107 117 T CB -0.483 68.034 68.868 -0.586 0.000 0.898 117 T HN 0.205 nan 8.240 nan 0.000 0.517 118 c N 0.914 119.311 118.600 -0.339 0.000 2.791 118 c HA 0.492 5.061 4.570 -0.002 0.000 0.270 118 c C 0.904 174.939 174.090 -0.092 0.000 1.257 118 c CA -1.004 55.223 56.329 -0.170 0.000 1.699 118 c CB -1.179 41.248 42.510 -0.138 0.000 1.904 118 c HN 0.582 nan 8.230 nan 0.000 0.603 119 I N 4.047 124.562 120.570 -0.092 0.000 2.294 119 I HA 0.071 4.240 4.170 -0.002 0.000 0.295 119 I C 1.379 177.501 176.117 0.008 0.000 1.098 119 I CA -0.027 61.269 61.300 -0.007 0.000 1.277 119 I CB 0.315 38.355 38.000 0.066 0.000 1.434 119 I HN 0.409 nan 8.210 nan 0.000 0.498 120 N N 4.363 123.060 118.700 -0.004 0.000 2.223 120 N HA -0.207 4.532 4.740 -0.002 0.000 0.185 120 N C 1.368 176.896 175.510 0.030 0.000 1.016 120 N CA 1.941 54.995 53.050 0.007 0.000 0.863 120 N CB -0.397 38.089 38.487 -0.001 0.000 0.983 120 N HN 0.648 nan 8.380 nan 0.000 0.429 121 T N -0.975 113.596 114.554 0.028 0.000 3.113 121 T HA 0.117 4.466 4.350 -0.002 0.000 0.256 121 T C 1.328 176.071 174.700 0.072 0.000 1.131 121 T CA -0.084 62.035 62.100 0.032 0.000 1.074 121 T CB -0.648 68.221 68.868 0.001 0.000 0.944 121 T HN 0.471 nan 8.240 nan 0.000 0.516 122 I N -0.967 119.685 120.570 0.136 0.000 2.523 122 I HA 0.612 4.781 4.170 -0.002 0.000 0.281 122 I C -0.978 175.292 176.117 0.255 0.000 1.126 122 I CA -0.840 60.613 61.300 0.254 0.000 1.187 122 I CB 0.623 38.824 38.000 0.336 0.000 1.478 122 I HN -0.198 nan 8.210 nan 0.000 0.522 123 E N 5.589 125.913 120.200 0.206 0.000 2.227 123 E HA 0.412 4.761 4.350 -0.002 0.000 0.268 123 E C -2.065 174.610 176.600 0.126 0.000 0.907 123 E CA -2.145 54.331 56.400 0.127 0.000 0.786 123 E CB 2.186 31.919 29.700 0.056 0.000 1.191 123 E HN 0.221 nan 8.360 nan 0.000 0.411 124 P HA -0.116 nan 4.420 nan 0.000 0.217 124 P C 1.055 178.214 177.300 -0.234 0.000 1.148 124 P CA 1.261 63.985 63.100 -0.626 0.000 0.828 124 P CB 0.326 31.279 31.700 -1.246 0.000 0.783 125 S N -1.536 114.100 115.700 -0.108 0.000 2.465 125 S HA -0.135 4.335 4.470 -0.002 0.000 0.241 125 S C 1.528 176.153 174.600 0.041 0.000 1.000 125 S CA 1.015 59.202 58.200 -0.022 0.000 0.964 125 S CB -1.160 62.029 63.200 -0.018 0.000 0.763 125 S HN 0.273 nan 8.310 nan 0.000 0.512 126 c N 0.846 119.496 118.600 0.083 0.000 2.573 126 c HA 0.294 4.863 4.570 -0.002 0.000 0.273 126 c C 0.352 174.378 174.090 -0.106 0.000 1.346 126 c CA -0.839 55.491 56.329 0.001 0.000 1.702 126 c CB -1.867 40.623 42.510 -0.033 0.000 1.751 126 c HN 0.407 nan 8.230 nan 0.000 0.583 127 Y N 0.277 120.590 120.300 0.021 0.000 2.420 127 Y HA 0.384 4.933 4.550 -0.001 0.000 0.334 127 Y C 0.837 176.781 175.900 0.075 0.000 1.094 127 Y CA -0.187 57.959 58.100 0.077 0.000 1.126 127 Y CB 0.789 39.363 38.460 0.189 0.000 1.217 127 Y HN -0.104 nan 8.280 nan 0.000 0.462 128 T N 2.949 117.615 114.554 0.187 0.000 2.845 128 T HA 0.164 4.513 4.350 -0.002 0.000 0.288 128 T C -0.750 174.073 174.700 0.206 0.000 0.980 128 T CA -0.539 61.656 62.100 0.159 0.000 1.071 128 T CB 0.202 69.127 68.868 0.095 0.000 0.941 128 T HN 0.623 nan 8.240 nan 0.000 0.487 129 D N 1.187 121.693 120.400 0.177 0.000 2.689 129 D HA -0.189 4.450 4.640 -0.002 0.000 0.237 129 D C -0.392 176.032 176.300 0.207 0.000 1.148 129 D CA 0.597 54.697 54.000 0.168 0.000 0.656 129 D CB -1.586 39.293 40.800 0.132 0.000 1.050 129 D HN 0.653 nan 8.370 nan 0.000 0.426 130 Y N 1.333 121.686 120.300 0.088 0.000 2.712 130 Y HA 0.202 4.751 4.550 -0.002 0.000 0.333 130 Y C 0.138 176.021 175.900 -0.028 0.000 1.225 130 Y CA -0.200 57.871 58.100 -0.048 0.000 1.499 130 Y CB 0.269 38.691 38.460 -0.064 0.000 1.288 130 Y HN 0.200 nan 8.280 nan 0.000 0.575 131 Y N 3.399 123.233 120.300 -0.776 0.000 2.468 131 Y HA 0.793 5.342 4.550 -0.002 0.000 0.342 131 Y C -0.221 175.001 175.900 -1.131 0.000 1.021 131 Y CA -1.955 55.729 58.100 -0.693 0.000 1.079 131 Y CB 0.391 38.633 38.460 -0.363 0.000 1.226 131 Y HN 0.880 nan 8.280 nan 0.000 0.460 132 A N 2.936 125.514 122.820 -0.403 0.000 2.583 132 A HA 0.118 4.437 4.320 -0.002 0.000 0.249 132 A C 0.517 177.911 177.584 -0.318 0.000 1.035 132 A CA 0.730 52.615 52.037 -0.253 0.000 0.777 132 A CB -0.845 18.134 19.000 -0.035 0.000 0.942 132 A HN 1.017 nan 8.150 nan 0.000 0.516 133 Q N -0.002 119.622 119.800 -0.293 0.000 2.489 133 Q HA -0.248 4.091 4.340 -0.002 0.000 0.259 133 Q C 0.806 176.535 176.000 -0.451 0.000 0.934 133 Q CA 1.510 57.116 55.803 -0.328 0.000 1.131 133 Q CB -2.027 26.443 28.738 -0.447 0.000 1.472 133 Q HN 1.022 nan 8.270 nan 0.000 0.560 134 E N 1.054 120.734 120.200 -0.866 0.000 2.085 134 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 134 E C 1.735 178.047 176.600 -0.481 0.000 0.994 134 E CA 1.463 57.240 56.400 -1.038 0.000 0.801 134 E CB 0.118 28.776 29.700 -1.737 0.000 0.743 134 E HN 0.566 nan 8.360 nan 0.000 0.453 135 E N 0.717 120.695 120.200 -0.370 0.000 2.268 135 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 135 E C 2.048 178.583 176.600 -0.109 0.000 0.995 135 E CA 0.976 57.349 56.400 -0.044 0.000 0.836 135 E CB -0.318 29.475 29.700 0.156 0.000 0.763 135 E HN 0.263 nan 8.360 nan 0.000 0.491 136 V N 1.712 121.383 119.914 -0.405 0.000 2.270 136 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 136 V C 2.657 178.724 176.094 -0.045 0.000 1.043 136 V CA 2.116 64.028 62.300 -0.647 0.000 1.014 136 V CB -1.185 30.152 31.823 -0.810 0.000 0.645 136 V HN 0.482 nan 8.190 nan 0.000 0.447 137 G N -0.468 108.309 108.800 -0.038 0.000 2.418 137 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 137 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 137 G C 1.233 176.217 174.900 0.140 0.000 1.158 137 G CA 0.992 46.140 45.100 0.080 0.000 0.771 137 G HN 0.491 nan 8.290 nan 0.000 0.545 138 D N -0.052 120.417 120.400 0.116 0.000 2.144 138 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 138 D C 1.920 178.318 176.300 0.165 0.000 0.984 138 D CA 0.508 54.597 54.000 0.148 0.000 0.834 138 D CB -0.360 40.570 40.800 0.216 0.000 0.955 138 D HN 0.332 nan 8.370 nan 0.000 0.465 139 F N 0.596 120.586 119.950 0.068 0.000 2.069 139 F HA -0.224 4.302 4.527 -0.002 0.000 0.298 139 F C 2.008 177.785 175.800 -0.037 0.000 1.113 139 F CA 1.365 59.389 58.000 0.041 0.000 1.214 139 F CB -0.515 38.564 39.000 0.131 0.000 0.978 139 F HN -0.165 nan 8.300 nan 0.000 0.474 140 F N 0.746 120.734 119.950 0.065 0.000 2.095 140 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 140 F C 2.680 178.436 175.800 -0.073 0.000 1.104 140 F CA 1.867 59.845 58.000 -0.037 0.000 1.232 140 F CB -1.233 37.725 39.000 -0.070 0.000 0.987 140 F HN 0.076 nan 8.300 nan 0.000 0.475 141 Q N 0.469 120.325 119.800 0.093 0.000 2.061 141 Q HA -0.267 4.073 4.340 -0.002 0.000 0.204 141 Q C 2.169 178.109 176.000 -0.100 0.000 0.984 141 Q CA 1.991 57.789 55.803 -0.009 0.000 0.846 141 Q CB -0.459 28.280 28.738 0.001 0.000 0.902 141 Q HN 0.362 nan 8.270 nan 0.000 0.421 142 Q N -0.743 118.976 119.800 -0.135 0.000 2.050 142 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 142 Q C 1.963 177.767 176.000 -0.325 0.000 0.980 142 Q CA 1.959 57.637 55.803 -0.209 0.000 0.840 142 Q CB -0.451 28.195 28.738 -0.153 0.000 0.898 142 Q HN 0.325 nan 8.270 nan 0.000 0.424 143 V N -0.414 119.253 119.914 -0.411 0.000 2.282 143 V HA -0.277 3.843 4.120 -0.002 0.000 0.249 143 V C 2.323 178.241 176.094 -0.294 0.000 1.057 143 V CA 1.778 63.807 62.300 -0.452 0.000 1.032 143 V CB -0.822 30.646 31.823 -0.590 0.000 0.645 143 V HN 0.257 nan 8.190 nan 0.000 0.447 144 V N 0.211 120.023 119.914 -0.169 0.000 2.295 144 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 144 V C 2.327 178.337 176.094 -0.140 0.000 1.049 144 V CA 2.293 64.538 62.300 -0.092 0.000 1.024 144 V CB -0.733 31.014 31.823 -0.127 0.000 0.648 144 V HN 0.566 nan 8.190 nan 0.000 0.447 145 D N -0.314 119.965 120.400 -0.202 0.000 2.123 145 D HA -0.160 4.479 4.640 -0.002 0.000 0.196 145 D C 1.928 178.081 176.300 -0.245 0.000 0.992 145 D CA 1.206 55.075 54.000 -0.217 0.000 0.833 145 D CB -0.274 40.399 40.800 -0.211 0.000 0.954 145 D HN 0.325 nan 8.370 nan 0.000 0.455 146 L N -0.110 120.920 121.223 -0.322 0.000 2.044 146 L HA -0.048 4.291 4.340 -0.002 0.000 0.205 146 L C 2.114 178.836 176.870 -0.247 0.000 1.075 146 L CA 1.171 55.769 54.840 -0.403 0.000 0.747 146 L CB -0.748 40.933 42.059 -0.630 0.000 0.903 146 L HN -0.055 nan 8.230 nan 0.000 0.435 147 F N 0.753 120.513 119.950 -0.317 0.000 2.120 147 F HA -0.305 4.221 4.527 -0.001 0.000 0.300 147 F C 2.286 177.979 175.800 -0.179 0.000 1.095 147 F CA 2.013 59.875 58.000 -0.230 0.000 1.249 147 F CB -0.320 38.570 39.000 -0.182 0.000 0.995 147 F HN 0.043 nan 8.300 nan 0.000 0.480 148 K N -0.668 119.614 120.400 -0.197 0.000 2.281 148 K HA -0.164 4.155 4.320 -0.002 0.000 0.203 148 K C 1.800 178.223 176.600 -0.295 0.000 1.046 148 K CA 1.736 57.854 56.287 -0.282 0.000 0.938 148 K CB -0.520 31.870 32.500 -0.183 0.000 0.737 148 K HN 0.509 nan 8.250 nan 0.000 0.458 149 T N -1.801 112.590 114.554 -0.272 0.000 3.129 149 T HA 0.124 4.473 4.350 -0.002 0.000 0.251 149 T C 0.730 175.272 174.700 -0.263 0.000 1.117 149 T CA 0.105 62.073 62.100 -0.219 0.000 1.034 149 T CB 0.056 68.823 68.868 -0.170 0.000 0.968 149 T HN 0.002 nan 8.240 nan 0.000 0.526 150 L N 1.970 122.954 121.223 -0.398 0.000 2.732 150 L HA 0.384 4.723 4.340 -0.002 0.000 0.246 150 L C -0.373 176.209 176.870 -0.480 0.000 1.407 150 L CA -0.608 53.921 54.840 -0.519 0.000 0.861 150 L CB 0.826 42.449 42.059 -0.728 0.000 1.161 150 L HN 0.040 nan 8.230 nan 0.000 0.510 151 D N -0.053 120.152 120.400 -0.325 0.000 2.508 151 D HA 0.075 4.715 4.640 -0.002 0.000 0.224 151 D C 1.154 177.391 176.300 -0.106 0.000 1.171 151 D CA 0.233 54.111 54.000 -0.203 0.000 1.006 151 D CB 0.884 41.617 40.800 -0.112 0.000 1.073 151 D HN 0.188 nan 8.370 nan 0.000 0.513 152 S N 2.265 117.871 115.700 -0.156 0.000 2.365 152 S HA -0.263 4.206 4.470 -0.002 0.000 0.225 152 S C 1.589 176.122 174.600 -0.112 0.000 1.039 152 S CA 0.963 59.005 58.200 -0.263 0.000 1.033 152 S CB -0.540 62.216 63.200 -0.741 0.000 0.887 152 S HN 0.721 nan 8.310 nan 0.000 0.447 153 Y N 2.214 122.565 120.300 0.085 0.000 2.128 153 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 153 Y C 2.686 178.666 175.900 0.134 0.000 1.154 153 Y CA 2.045 60.319 58.100 0.289 0.000 1.149 153 Y CB -0.753 37.982 38.460 0.459 0.000 0.976 153 Y HN 0.203 nan 8.280 nan 0.000 0.505 154 T N 0.301 115.031 114.554 0.294 0.000 2.812 154 T HA -0.127 4.222 4.350 -0.002 0.000 0.264 154 T C 2.077 176.790 174.700 0.022 0.000 1.042 154 T CA 1.134 63.336 62.100 0.169 0.000 1.140 154 T CB -0.678 68.277 68.868 0.145 0.000 0.870 154 T HN 0.493 nan 8.240 nan 0.000 0.445 155 A N 1.240 124.048 122.820 -0.020 0.000 1.902 155 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 155 A C 2.274 179.800 177.584 -0.097 0.000 1.181 155 A CA 1.239 53.242 52.037 -0.057 0.000 0.623 155 A CB -0.826 18.134 19.000 -0.067 0.000 0.818 155 A HN 0.459 nan 8.150 nan 0.000 0.443 156 L N -1.148 119.986 121.223 -0.148 0.000 2.005 156 L HA -0.142 4.198 4.340 -0.002 0.000 0.207 156 L C 2.897 179.653 176.870 -0.191 0.000 1.072 156 L CA 1.467 56.183 54.840 -0.205 0.000 0.744 156 L CB -0.551 41.353 42.059 -0.259 0.000 0.895 156 L HN 0.450 nan 8.230 nan 0.000 0.433 157 S N -0.250 115.317 115.700 -0.220 0.000 2.374 157 S HA -0.244 4.225 4.470 -0.002 0.000 0.227 157 S C 1.619 176.181 174.600 -0.063 0.000 1.037 157 S CA 1.886 59.990 58.200 -0.160 0.000 1.024 157 S CB -0.291 62.852 63.200 -0.096 0.000 0.861 157 S HN 0.408 nan 8.310 nan 0.000 0.456 158 D N 0.753 121.128 120.400 -0.043 0.000 2.264 158 D HA 0.083 4.722 4.640 -0.002 0.000 0.208 158 D C 1.493 177.776 176.300 -0.028 0.000 0.966 158 D CA 1.037 55.025 54.000 -0.019 0.000 0.864 158 D CB -0.251 40.540 40.800 -0.015 0.000 0.933 158 D HN 0.468 nan 8.370 nan 0.000 0.499 159 A N -0.500 122.289 122.820 -0.051 0.000 2.415 159 A HA 0.491 4.811 4.320 -0.002 0.000 0.248 159 A C 1.575 179.136 177.584 -0.039 0.000 1.299 159 A CA 0.591 52.599 52.037 -0.048 0.000 0.899 159 A CB -0.241 18.716 19.000 -0.072 0.000 0.997 159 A HN 0.159 nan 8.150 nan 0.000 0.506 160 G N -0.454 108.328 108.800 -0.030 0.000 2.153 160 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.252 160 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.252 160 G C 0.026 174.933 174.900 0.012 0.000 0.994 160 G CA 0.498 45.602 45.100 0.006 0.000 0.698 160 G HN 0.551 nan 8.290 nan 0.000 0.521 161 I N 2.326 122.824 120.570 -0.121 0.000 2.337 161 I HA 0.452 4.621 4.170 -0.002 0.000 0.285 161 I C 0.623 176.592 176.117 -0.246 0.000 1.041 161 I CA 0.006 61.090 61.300 -0.360 0.000 1.199 161 I CB 1.256 38.919 38.000 -0.562 0.000 1.370 161 I HN 0.260 nan 8.210 nan 0.000 0.470 162 T N 3.136 117.617 114.554 -0.122 0.000 2.907 162 T HA 0.591 4.940 4.350 -0.002 0.000 0.292 162 T C -2.860 171.668 174.700 -0.286 0.000 1.043 162 T CA -2.660 59.303 62.100 -0.228 0.000 1.003 162 T CB 2.042 70.853 68.868 -0.094 0.000 1.084 162 T HN 0.006 nan 8.240 nan 0.000 0.483 163 P HA 0.303 nan 4.420 nan 0.000 0.266 163 P C -0.651 176.603 177.300 -0.078 0.000 1.195 163 P CA 0.033 62.784 63.100 -0.581 0.000 0.768 163 P CB 0.457 31.902 31.700 -0.424 0.000 0.838 164 S N 0.587 116.308 115.700 0.035 0.000 2.537 164 S HA 0.286 4.755 4.470 -0.002 0.000 0.271 164 S C 0.486 175.106 174.600 0.034 0.000 1.148 164 S CA -0.799 57.430 58.200 0.048 0.000 0.868 164 S CB 1.386 64.621 63.200 0.059 0.000 1.115 164 S HN 0.254 nan 8.310 nan 0.000 0.461 165 E N 1.637 121.849 120.200 0.019 0.000 2.150 165 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 165 E C 1.009 177.603 176.600 -0.010 0.000 0.985 165 E CA 2.060 58.464 56.400 0.006 0.000 0.814 165 E CB -0.194 29.511 29.700 0.009 0.000 0.752 165 E HN 0.927 nan 8.360 nan 0.000 0.466 166 D N 0.046 120.434 120.400 -0.020 0.000 2.615 166 D HA 0.132 4.771 4.640 -0.002 0.000 0.259 166 D C 0.770 177.020 176.300 -0.085 0.000 0.999 166 D CA 0.294 54.269 54.000 -0.042 0.000 0.938 166 D CB -0.309 40.470 40.800 -0.034 0.000 1.121 166 D HN 0.070 nan 8.370 nan 0.000 0.487 167 A N 0.411 123.160 122.820 -0.119 0.000 2.483 167 A HA 0.505 4.824 4.320 -0.002 0.000 0.238 167 A C 0.604 177.963 177.584 -0.375 0.000 1.070 167 A CA 0.444 52.319 52.037 -0.272 0.000 0.770 167 A CB -0.107 18.697 19.000 -0.327 0.000 1.008 167 A HN 0.467 nan 8.150 nan 0.000 0.497 168 T N -1.224 113.037 114.554 -0.488 0.000 2.907 168 T HA 0.760 5.109 4.350 -0.002 0.000 0.290 168 T C -0.912 173.436 174.700 -0.586 0.000 1.066 168 T CA -0.563 61.295 62.100 -0.404 0.000 1.012 168 T CB 1.048 69.820 68.868 -0.160 0.000 1.184 168 T HN 0.508 nan 8.240 nan 0.000 0.522 169 Y N -0.622 119.664 120.300 -0.024 0.000 2.581 169 Y HA 0.632 5.181 4.550 -0.002 0.000 0.345 169 Y C 0.044 175.914 175.900 -0.050 0.000 1.036 169 Y CA -1.281 56.796 58.100 -0.038 0.000 1.042 169 Y CB 2.103 40.533 38.460 -0.050 0.000 1.289 169 Y HN 0.601 nan 8.280 nan 0.000 0.471 170 K N 1.341 121.818 120.400 0.128 0.000 2.156 170 K HA 0.243 4.562 4.320 -0.002 0.000 0.271 170 K C 0.476 177.078 176.600 0.004 0.000 0.995 170 K CA -0.548 55.763 56.287 0.039 0.000 0.890 170 K CB 1.454 33.966 32.500 0.020 0.000 1.073 170 K HN 0.520 nan 8.250 nan 0.000 0.454 171 L N 2.948 124.156 121.223 -0.026 0.000 2.042 171 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 171 L C 2.093 178.918 176.870 -0.076 0.000 1.076 171 L CA 2.209 57.011 54.840 -0.064 0.000 0.749 171 L CB -0.715 41.303 42.059 -0.068 0.000 0.893 171 L HN 0.858 nan 8.230 nan 0.000 0.432 172 S N -1.763 113.904 115.700 -0.054 0.000 2.402 172 S HA -0.173 4.296 4.470 -0.002 0.000 0.229 172 S C 1.736 176.300 174.600 -0.061 0.000 1.021 172 S CA 1.137 59.303 58.200 -0.056 0.000 0.974 172 S CB -0.656 62.520 63.200 -0.040 0.000 0.800 172 S HN 0.519 nan 8.310 nan 0.000 0.484 173 D N 1.715 122.086 120.400 -0.049 0.000 2.117 173 D HA 0.066 4.705 4.640 -0.002 0.000 0.198 173 D C 1.901 178.140 176.300 -0.101 0.000 0.982 173 D CA 1.072 55.040 54.000 -0.053 0.000 0.828 173 D CB -0.401 40.392 40.800 -0.012 0.000 0.967 173 D HN 0.467 nan 8.370 nan 0.000 0.464 174 I N 1.145 121.635 120.570 -0.132 0.000 2.127 174 I HA -0.256 3.914 4.170 -0.002 0.000 0.241 174 I C 2.284 178.286 176.117 -0.191 0.000 1.075 174 I CA 1.232 62.408 61.300 -0.206 0.000 1.334 174 I CB -0.230 37.629 38.000 -0.234 0.000 1.040 174 I HN -0.018 nan 8.210 nan 0.000 0.405 175 E N 0.649 120.753 120.200 -0.160 0.000 2.085 175 E HA -0.255 4.095 4.350 -0.002 0.000 0.194 175 E C 1.736 178.272 176.600 -0.105 0.000 0.994 175 E CA 1.567 57.882 56.400 -0.142 0.000 0.801 175 E CB -0.117 29.513 29.700 -0.117 0.000 0.743 175 E HN 0.489 nan 8.360 nan 0.000 0.453 176 D N 0.239 120.585 120.400 -0.090 0.000 2.123 176 D HA -0.089 4.550 4.640 -0.002 0.000 0.200 176 D C 1.896 178.155 176.300 -0.069 0.000 0.976 176 D CA 1.206 55.164 54.000 -0.070 0.000 0.831 176 D CB -0.327 40.436 40.800 -0.061 0.000 0.974 176 D HN 0.155 nan 8.370 nan 0.000 0.469 177 A N 0.491 123.257 122.820 -0.090 0.000 1.940 177 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 177 A C 2.297 179.834 177.584 -0.078 0.000 1.176 177 A CA 1.050 53.032 52.037 -0.092 0.000 0.631 177 A CB -0.597 18.324 19.000 -0.132 0.000 0.814 177 A HN 0.222 nan 8.150 nan 0.000 0.446 178 L N -1.580 119.589 121.223 -0.089 0.000 2.298 178 L HA 0.059 4.398 4.340 -0.002 0.000 0.209 178 L C 2.925 179.831 176.870 0.060 0.000 1.084 178 L CA 0.626 55.443 54.840 -0.038 0.000 0.816 178 L CB -0.403 41.568 42.059 -0.148 0.000 0.967 178 L HN 0.370 nan 8.230 nan 0.000 0.460 179 A N 0.580 123.413 122.820 0.021 0.000 2.024 179 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 179 A C 2.464 180.084 177.584 0.061 0.000 1.164 179 A CA 1.712 53.789 52.037 0.067 0.000 0.643 179 A CB -0.524 18.475 19.000 -0.002 0.000 0.806 179 A HN 0.389 nan 8.150 nan 0.000 0.451 180 A N 0.278 123.111 122.820 0.021 0.000 2.067 180 A HA 0.034 4.353 4.320 -0.002 0.000 0.219 180 A C 1.841 179.439 177.584 0.023 0.000 1.158 180 A CA 1.281 53.321 52.037 0.005 0.000 0.661 180 A CB -0.653 18.337 19.000 -0.016 0.000 0.801 180 A HN 1.047 nan 8.150 nan 0.000 0.452 181 I N -5.350 115.250 120.570 0.050 0.000 3.904 181 I HA 0.350 4.519 4.170 -0.002 0.000 0.333 181 I C 0.775 176.967 176.117 0.125 0.000 1.361 181 I CA 0.137 61.462 61.300 0.042 0.000 1.116 181 I CB -0.014 37.974 38.000 -0.021 0.000 1.028 181 I HN 0.198 nan 8.210 nan 0.000 0.398 182 H N 1.196 120.289 119.070 0.038 0.000 2.907 182 H HA 0.236 4.792 4.556 -0.001 0.000 0.233 182 H C -0.474 174.920 175.328 0.110 0.000 1.285 182 H CA -0.602 55.489 56.048 0.072 0.000 0.981 182 H CB -0.124 29.727 29.762 0.148 0.000 2.255 182 H HN 0.245 nan 8.280 nan 0.000 0.601 183 D N 0.640 121.057 120.400 0.029 0.000 2.772 183 D HA -0.169 4.470 4.640 -0.002 0.000 0.233 183 D C 1.418 177.664 176.300 -0.090 0.000 1.143 183 D CA 1.843 55.837 54.000 -0.010 0.000 0.700 183 D CB -1.458 39.352 40.800 0.017 0.000 1.076 183 D HN 0.870 nan 8.370 nan 0.000 0.430 184 G N -1.509 107.243 108.800 -0.081 0.000 2.184 184 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.264 184 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.264 184 G C 0.067 174.807 174.900 -0.267 0.000 0.975 184 G CA 0.399 45.390 45.100 -0.182 0.000 0.642 184 G HN 0.459 nan 8.290 nan 0.000 0.536 185 Y N 1.904 122.194 120.300 -0.017 0.000 2.383 185 Y HA 0.472 5.021 4.550 -0.001 0.000 0.344 185 Y C -1.665 174.323 175.900 0.147 0.000 0.986 185 Y CA -2.388 55.732 58.100 0.034 0.000 1.175 185 Y CB 1.356 39.808 38.460 -0.014 0.000 1.152 185 Y HN 0.008 nan 8.280 nan 0.000 0.511 186 P HA 0.087 nan 4.420 nan 0.000 0.272 186 P C -2.573 174.737 177.300 0.017 0.000 1.223 186 P CA -1.525 61.605 63.100 0.049 0.000 0.784 186 P CB 0.405 32.087 31.700 -0.029 0.000 0.923 187 P HA 0.046 nan 4.420 nan 0.000 0.274 187 P C -0.450 176.777 177.300 -0.123 0.000 1.246 187 P CA -0.330 62.581 63.100 -0.315 0.000 0.795 187 P CB 0.290 31.418 31.700 -0.953 0.000 1.006 188 Y N 1.327 121.592 120.300 -0.059 0.000 2.805 188 Y HA 0.086 4.635 4.550 -0.002 0.000 0.331 188 Y C -0.487 175.230 175.900 -0.305 0.000 1.241 188 Y CA 0.420 58.426 58.100 -0.156 0.000 1.546 188 Y CB -0.014 38.346 38.460 -0.168 0.000 1.248 188 Y HN 0.012 nan 8.280 nan 0.000 0.559 189 V N 7.119 126.454 119.914 -0.966 0.000 2.347 189 V HA 0.526 4.645 4.120 -0.002 0.000 0.280 189 V C 0.500 175.970 176.094 -1.040 0.000 1.021 189 V CA -0.260 61.571 62.300 -0.781 0.000 0.847 189 V CB 1.066 32.618 31.823 -0.450 0.000 0.990 189 V HN 1.017 nan 8.190 nan 0.000 0.444 190 G N 3.084 111.512 108.800 -0.621 0.000 2.416 190 G HA2 0.541 4.500 3.960 -0.002 0.000 0.324 190 G HA3 0.541 4.500 3.960 -0.002 0.000 0.324 190 G C -0.707 174.207 174.900 0.023 0.000 1.194 190 G CA -0.282 44.686 45.100 -0.220 0.000 0.922 190 G HN 0.736 nan 8.290 nan 0.000 0.467 191 c N 0.990 119.621 118.600 0.051 0.000 2.529 191 c HA 0.778 5.347 4.570 -0.002 0.000 0.329 191 c C -0.092 174.081 174.090 0.138 0.000 1.194 191 c CA -0.511 55.874 56.329 0.093 0.000 1.779 191 c CB 1.791 44.325 42.510 0.041 0.000 2.322 191 c HN 0.813 nan 8.230 nan 0.000 0.500 192 E N 1.082 121.378 120.200 0.160 0.000 2.246 192 E HA 0.342 4.691 4.350 -0.002 0.000 0.266 192 E C -0.709 175.975 176.600 0.141 0.000 0.880 192 E CA -0.028 56.464 56.400 0.153 0.000 0.762 192 E CB 0.551 30.352 29.700 0.169 0.000 1.180 192 E HN 0.653 nan 8.360 nan 0.000 0.416 193 D N 3.865 124.326 120.400 0.102 0.000 2.723 193 D HA -0.203 4.436 4.640 -0.002 0.000 0.236 193 D C 0.626 176.966 176.300 0.067 0.000 1.138 193 D CA 1.409 55.459 54.000 0.083 0.000 0.676 193 D CB -1.145 39.714 40.800 0.100 0.000 1.069 193 D HN 0.978 nan 8.370 nan 0.000 0.430 194 G N -1.063 107.772 108.800 0.058 0.000 2.180 194 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.263 194 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.263 194 G C 0.383 175.303 174.900 0.034 0.000 0.989 194 G CA 1.017 46.141 45.100 0.039 0.000 0.692 194 G HN 1.183 nan 8.290 nan 0.000 0.526 195 A N -0.612 122.242 122.820 0.056 0.000 2.337 195 A HA 0.791 5.111 4.320 -0.002 0.000 0.329 195 A C 0.090 177.737 177.584 0.104 0.000 1.146 195 A CA -0.667 51.390 52.037 0.033 0.000 0.800 195 A CB 1.369 20.315 19.000 -0.091 0.000 1.220 195 A HN 1.231 nan 8.150 nan 0.000 0.472 196 L N 2.334 123.595 121.223 0.063 0.000 2.559 196 L HA 0.260 4.599 4.340 -0.002 0.000 0.274 196 L C 1.139 178.161 176.870 0.253 0.000 1.205 196 L CA 1.583 56.465 54.840 0.071 0.000 0.907 196 L CB 0.875 42.834 42.059 -0.166 0.000 1.153 196 L HN 0.817 nan 8.230 nan 0.000 0.490 197 S N 2.788 118.688 115.700 0.333 0.000 3.265 197 S HA 0.327 4.797 4.470 -0.002 0.000 0.259 197 S C 0.026 174.963 174.600 0.562 0.000 1.089 197 S CA -0.100 58.347 58.200 0.411 0.000 0.811 197 S CB 0.252 63.659 63.200 0.345 0.000 0.858 197 S HN 0.748 nan 8.310 nan 0.000 0.452 198 Q N 0.497 120.640 119.800 0.572 0.000 2.416 198 Q HA 0.622 4.961 4.340 -0.002 0.000 0.281 198 Q C -1.844 174.372 176.000 0.359 0.000 1.067 198 Q CA -0.569 55.601 55.803 0.611 0.000 0.809 198 Q CB 2.641 31.722 28.738 0.572 0.000 1.418 198 Q HN 0.333 nan 8.270 nan 0.000 0.411 199 L N 1.990 123.382 121.223 0.281 0.000 2.436 199 L HA 0.535 4.874 4.340 -0.002 0.000 0.268 199 L C -1.636 175.292 176.870 0.096 0.000 0.974 199 L CA -1.010 53.785 54.840 -0.075 0.000 0.826 199 L CB 1.427 43.246 42.059 -0.399 0.000 1.291 199 L HN 0.557 nan 8.230 nan 0.000 0.406 200 Y N 1.932 122.152 120.300 -0.134 0.000 2.345 200 Y HA 0.425 4.974 4.550 -0.002 0.000 0.331 200 Y C -0.665 175.032 175.900 -0.337 0.000 0.959 200 Y CA -1.659 56.272 58.100 -0.282 0.000 1.204 200 Y CB 0.486 38.760 38.460 -0.312 0.000 1.135 200 Y HN 0.292 nan 8.280 nan 0.000 0.477 201 Y N 2.744 122.927 120.300 -0.195 0.000 2.383 201 Y HA 0.356 4.905 4.550 -0.002 0.000 0.344 201 Y C -0.349 175.359 175.900 -0.320 0.000 0.986 201 Y CA -0.790 57.073 58.100 -0.394 0.000 1.175 201 Y CB 0.508 38.637 38.460 -0.551 0.000 1.152 201 Y HN 0.502 nan 8.280 nan 0.000 0.511 202 Y N 3.026 123.247 120.300 -0.132 0.000 2.320 202 Y HA 0.519 5.068 4.550 -0.001 0.000 0.324 202 Y C -0.589 175.172 175.900 -0.232 0.000 1.190 202 Y CA -0.620 57.456 58.100 -0.040 0.000 1.215 202 Y CB 0.916 39.368 38.460 -0.013 0.000 1.221 202 Y HN 0.411 nan 8.280 nan 0.000 0.486 203 F N 1.052 121.149 119.950 0.245 0.000 2.601 203 F HA 0.387 4.913 4.527 -0.002 0.000 0.309 203 F C -0.455 175.358 175.800 0.022 0.000 1.089 203 F CA -1.190 56.899 58.000 0.148 0.000 0.940 203 F CB 1.627 40.778 39.000 0.251 0.000 1.273 203 F HN 0.449 nan 8.300 nan 0.000 0.450 204 N N 0.591 119.379 118.700 0.146 0.000 2.459 204 N HA 0.732 5.471 4.740 -0.002 0.000 0.288 204 N C -1.480 173.974 175.510 -0.094 0.000 1.186 204 N CA -0.527 52.523 53.050 -0.001 0.000 0.917 204 N CB 2.407 40.877 38.487 -0.028 0.000 1.219 204 N HN 0.232 nan 8.380 nan 0.000 0.525 205 V N 1.067 120.850 119.914 -0.218 0.000 2.588 205 V HA 0.340 4.459 4.120 -0.002 0.000 0.304 205 V C -0.298 175.681 176.094 -0.191 0.000 1.042 205 V CA -0.819 61.268 62.300 -0.355 0.000 0.877 205 V CB 1.886 33.355 31.823 -0.591 0.000 0.996 205 V HN 0.469 nan 8.190 nan 0.000 0.425 206 K N 3.513 123.834 120.400 -0.132 0.000 2.281 206 K HA 0.688 5.007 4.320 -0.002 0.000 0.272 206 K C 0.657 177.228 176.600 -0.048 0.000 1.048 206 K CA 0.400 56.664 56.287 -0.039 0.000 0.898 206 K CB 1.393 33.888 32.500 -0.009 0.000 1.128 206 K HN 1.104 nan 8.250 nan 0.000 0.460 207 G N 1.711 110.505 108.800 -0.010 0.000 2.481 207 G HA2 -0.260 3.700 3.960 -0.002 0.000 0.230 207 G HA3 -0.260 3.700 3.960 -0.002 0.000 0.230 207 G C -0.488 174.384 174.900 -0.047 0.000 1.210 207 G CA -0.363 44.730 45.100 -0.012 0.000 0.936 207 G HN 0.544 nan 8.290 nan 0.000 0.583 208 S N 0.384 116.059 115.700 -0.042 0.000 2.610 208 S HA 0.613 5.082 4.470 -0.002 0.000 0.273 208 S C 1.691 176.266 174.600 -0.042 0.000 1.274 208 S CA 0.662 58.838 58.200 -0.039 0.000 1.023 208 S CB 1.185 64.364 63.200 -0.034 0.000 0.962 208 S HN 2.087 nan 8.310 nan 0.000 0.523 209 A N 4.273 127.084 122.820 -0.016 0.000 2.019 209 A HA 0.113 4.432 4.320 -0.002 0.000 0.219 209 A C 0.847 178.543 177.584 0.188 0.000 1.164 209 A CA 0.880 52.961 52.037 0.074 0.000 0.644 209 A CB -0.418 18.654 19.000 0.120 0.000 0.805 209 A HN 0.731 nan 8.150 nan 0.000 0.449 210 I N -0.166 120.470 120.570 0.109 0.000 2.291 210 I HA 0.397 4.566 4.170 -0.002 0.000 0.290 210 I C 1.388 177.533 176.117 0.047 0.000 1.050 210 I CA 0.981 62.333 61.300 0.087 0.000 1.245 210 I CB -0.428 37.617 38.000 0.075 0.000 1.405 210 I HN 0.431 nan 8.210 nan 0.000 0.478 211 G N 4.641 113.479 108.800 0.063 0.000 2.199 211 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.254 211 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.254 211 G C 0.663 175.591 174.900 0.046 0.000 0.982 211 G CA -0.039 45.083 45.100 0.035 0.000 0.632 211 G HN 0.866 nan 8.290 nan 0.000 0.529 212 G N -0.711 108.126 108.800 0.063 0.000 2.653 212 G HA2 0.497 4.456 3.960 -0.002 0.000 0.265 212 G HA3 0.497 4.456 3.960 -0.002 0.000 0.265 212 G C 0.084 175.019 174.900 0.058 0.000 1.237 212 G CA 0.667 45.774 45.100 0.012 0.000 0.946 212 G HN 0.601 nan 8.290 nan 0.000 0.522 213 T N 0.615 115.163 114.554 -0.009 0.000 2.744 213 T HA 0.315 4.664 4.350 -0.002 0.000 0.291 213 T C -1.081 173.609 174.700 -0.018 0.000 0.957 213 T CA 0.224 62.342 62.100 0.031 0.000 1.002 213 T CB 0.414 69.291 68.868 0.016 0.000 0.919 213 T HN 0.260 nan 8.240 nan 0.000 0.468 214 Y N 2.549 122.798 120.300 -0.086 0.000 2.404 214 Y HA 0.419 4.968 4.550 -0.002 0.000 0.344 214 Y C 0.134 176.104 175.900 0.118 0.000 0.970 214 Y CA -0.734 57.300 58.100 -0.110 0.000 1.180 214 Y CB 0.801 38.947 38.460 -0.524 0.000 1.138 214 Y HN 0.309 nan 8.280 nan 0.000 0.510 215 V N 4.326 124.416 119.914 0.292 0.000 2.370 215 V HA 0.521 4.640 4.120 -0.002 0.000 0.283 215 V C 0.211 176.439 176.094 0.223 0.000 1.023 215 V CA -1.297 61.138 62.300 0.225 0.000 0.857 215 V CB 1.052 32.922 31.823 0.080 0.000 0.985 215 V HN 0.897 nan 8.190 nan 0.000 0.443 216 A N 4.929 127.771 122.820 0.038 0.000 2.548 216 A HA 0.498 4.817 4.320 -0.002 0.000 0.247 216 A C 0.682 177.907 177.584 -0.598 0.000 1.067 216 A CA 0.562 52.249 52.037 -0.582 0.000 0.757 216 A CB -0.086 18.386 19.000 -0.880 0.000 0.996 216 A HN 1.146 nan 8.150 nan 0.000 0.504 217 S N 1.728 117.025 115.700 -0.672 0.000 2.704 217 S HA 0.603 5.072 4.470 -0.002 0.000 0.296 217 S C -0.477 173.623 174.600 -0.834 0.000 1.138 217 S CA -0.824 56.888 58.200 -0.814 0.000 0.875 217 S CB 1.086 64.090 63.200 -0.325 0.000 1.151 217 S HN 0.789 nan 8.310 nan 0.000 0.500 218 E N 1.103 120.837 120.200 -0.777 0.000 2.360 218 E HA 0.141 4.490 4.350 -0.002 0.000 0.269 218 E C 0.453 176.841 176.600 -0.352 0.000 1.022 218 E CA -0.539 55.660 56.400 -0.335 0.000 0.887 218 E CB 0.525 30.166 29.700 -0.099 0.000 0.990 218 E HN 0.589 nan 8.360 nan 0.000 0.426 219 R N 4.383 124.665 120.500 -0.364 0.000 2.570 219 R HA -0.008 4.331 4.340 -0.002 0.000 0.277 219 R C 0.210 176.070 176.300 -0.733 0.000 1.039 219 R CA 0.026 55.576 56.100 -0.918 0.000 1.065 219 R CB 0.224 30.306 30.300 -0.364 0.000 0.964 219 R HN 0.596 nan 8.270 nan 0.000 0.428 220 L N 0.659 121.275 121.223 -1.012 0.000 2.607 220 L HA 0.276 4.615 4.340 -0.002 0.000 0.228 220 L C 0.557 177.376 176.870 -0.084 0.000 1.123 220 L CA 0.349 54.998 54.840 -0.319 0.000 0.890 220 L CB -0.219 41.783 42.059 -0.094 0.000 1.103 220 L HN 0.769 nan 8.230 nan 0.000 0.468 221 E N -0.031 120.140 120.200 -0.048 0.000 2.343 221 E HA 0.119 4.468 4.350 -0.002 0.000 0.278 221 E C -0.835 175.905 176.600 0.234 0.000 0.910 221 E CA -0.225 56.251 56.400 0.127 0.000 0.757 221 E CB 2.018 31.792 29.700 0.124 0.000 1.218 221 E HN 0.152 nan 8.360 nan 0.000 0.435 222 D N 1.533 122.073 120.400 0.234 0.000 2.527 222 D HA 0.137 4.776 4.640 -0.002 0.000 0.249 222 D C 0.213 176.545 176.300 0.053 0.000 1.029 222 D CA 0.013 54.091 54.000 0.130 0.000 0.951 222 D CB 0.351 41.180 40.800 0.048 0.000 1.093 222 D HN 0.174 nan 8.370 nan 0.000 0.464 223 S N -1.355 114.381 115.700 0.060 0.000 2.614 223 S HA 0.275 4.744 4.470 -0.002 0.000 0.280 223 S C -1.668 172.940 174.600 0.013 0.000 1.111 223 S CA -0.549 57.526 58.200 -0.209 0.000 0.847 223 S CB 0.632 63.686 63.200 -0.243 0.000 1.079 223 S HN 0.329 nan 8.310 nan 0.000 0.452 224 N N 1.130 119.821 118.700 -0.014 0.000 2.234 224 N HA 0.233 4.972 4.740 -0.002 0.000 0.227 224 N C 0.017 175.537 175.510 0.017 0.000 1.151 224 N CA -0.090 53.003 53.050 0.073 0.000 0.865 224 N CB -0.632 37.958 38.487 0.173 0.000 1.066 224 N HN 0.384 nan 8.380 nan 0.000 0.515 225 c N 1.252 119.824 118.600 -0.046 0.000 2.443 225 c HA 0.426 4.995 4.570 -0.002 0.000 0.369 225 c C 0.750 174.828 174.090 -0.020 0.000 1.241 225 c CA -0.832 55.476 56.329 -0.036 0.000 2.413 225 c CB 1.006 43.472 42.510 -0.073 0.000 2.451 225 c HN 0.230 nan 8.230 nan 0.000 0.595 226 K N 1.622 122.016 120.400 -0.009 0.000 2.219 226 K HA 0.092 4.412 4.320 -0.002 0.000 0.258 226 K C 0.774 177.364 176.600 -0.017 0.000 1.008 226 K CA -0.031 56.252 56.287 -0.007 0.000 0.928 226 K CB 0.364 32.864 32.500 -0.000 0.000 0.983 226 K HN 0.599 nan 8.250 nan 0.000 0.484 227 D N 0.033 120.424 120.400 -0.014 0.000 2.310 227 D HA -0.078 4.561 4.640 -0.002 0.000 0.212 227 D C 0.612 176.903 176.300 -0.015 0.000 0.965 227 D CA 0.892 54.881 54.000 -0.018 0.000 0.879 227 D CB 0.328 41.119 40.800 -0.015 0.000 0.921 227 D HN 0.545 nan 8.370 nan 0.000 0.510 228 S N -3.284 112.410 115.700 -0.010 0.000 2.672 228 S HA 0.504 4.973 4.470 -0.002 0.000 0.271 228 S C 0.722 175.318 174.600 -0.008 0.000 1.171 228 S CA -0.129 58.067 58.200 -0.007 0.000 0.817 228 S CB 1.869 65.062 63.200 -0.012 0.000 1.150 228 S HN 0.131 nan 8.310 nan 0.000 0.478 229 G N 0.093 108.884 108.800 -0.014 0.000 2.143 229 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.249 229 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.249 229 G C -0.064 174.832 174.900 -0.008 0.000 0.981 229 G CA 0.128 45.216 45.100 -0.021 0.000 0.665 229 G HN 0.989 nan 8.290 nan 0.000 0.528 230 I N 1.236 121.817 120.570 0.018 0.000 2.598 230 I HA 0.167 4.336 4.170 -0.002 0.000 0.284 230 I C 0.939 177.108 176.117 0.086 0.000 1.140 230 I CA 0.294 61.621 61.300 0.044 0.000 1.420 230 I CB 0.568 38.593 38.000 0.041 0.000 1.387 230 I HN 0.034 nan 8.210 nan 0.000 0.553 231 K N 5.947 126.382 120.400 0.058 0.000 2.143 231 K HA 0.259 4.578 4.320 -0.002 0.000 0.272 231 K C -0.846 175.838 176.600 0.140 0.000 1.001 231 K CA -0.586 55.748 56.287 0.078 0.000 0.915 231 K CB 1.317 33.815 32.500 -0.004 0.000 1.047 231 K HN 0.383 nan 8.250 nan 0.000 0.458 232 Y N 4.073 124.401 120.300 0.047 0.000 2.863 232 Y HA 0.294 4.843 4.550 -0.002 0.000 0.348 232 Y C -2.662 173.233 175.900 -0.010 0.000 1.028 232 Y CA -3.560 54.509 58.100 -0.053 0.000 1.213 232 Y CB 0.237 38.659 38.460 -0.063 0.000 1.120 232 Y HN 0.409 nan 8.280 nan 0.000 0.598 233 P HA 0.173 nan 4.420 nan 0.000 0.271 233 P C -2.736 174.699 177.300 0.225 0.000 1.216 233 P CA -1.218 61.883 63.100 0.002 0.000 0.771 233 P CB 0.426 31.843 31.700 -0.473 0.000 0.864 234 P HA 0.097 nan 4.420 nan 0.000 0.271 234 P C -0.257 177.101 177.300 0.096 0.000 1.216 234 P CA 0.110 63.303 63.100 0.155 0.000 0.771 234 P CB 0.458 32.211 31.700 0.089 0.000 0.864 235 K N 2.407 122.816 120.400 0.015 0.000 2.295 235 K HA 0.106 4.425 4.320 -0.002 0.000 0.270 235 K C -0.230 176.263 176.600 -0.179 0.000 1.011 235 K CA -0.098 55.990 56.287 -0.332 0.000 0.953 235 K CB -0.091 32.007 32.500 -0.669 0.000 0.956 235 K HN 0.447 nan 8.250 nan 0.000 0.477 236 Y N -0.590 119.689 120.300 -0.034 0.000 3.589 236 Y HA -0.311 4.238 4.550 -0.002 0.000 0.218 236 Y C 1.600 177.501 175.900 0.001 0.000 1.234 236 Y CA 0.637 58.723 58.100 -0.024 0.000 1.576 236 Y CB -2.984 35.456 38.460 -0.034 0.000 1.487 236 Y HN 0.795 nan 8.280 nan 0.000 0.616 237 S N -0.240 115.506 115.700 0.077 0.000 2.380 237 S HA 0.018 4.487 4.470 -0.002 0.000 0.217 237 S C 1.261 175.900 174.600 0.065 0.000 1.036 237 S CA 1.239 59.480 58.200 0.068 0.000 1.050 237 S CB -0.616 62.612 63.200 0.048 0.000 1.016 237 S HN 2.035 nan 8.310 nan 0.000 0.419 238 S N 0.000 115.732 115.700 0.054 0.000 2.498 238 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 238 S CA 0.000 58.225 58.200 0.042 0.000 1.107 238 S CB 0.000 63.225 63.200 0.042 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517