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 3kzs_1_C DATA FIRST_RESID 28 DATA SEQUENCE KTYIPWSNGK LVVSEEGRYL KHENGTPFFW LGETGWLLPE RLNRDEAEYY DATA SEQUENCE LEQCKRRGYN VIQVQTLNNV PSXNIYGQYS XTDGYNFKNI NQKGVYGYWD DATA SEQUENCE HXDYIIRTAA KKGLYIGXVC IWGSPVSHGE XNVDQAKAYG KFLAERYKDE DATA SEQUENCE PNIIWFIGGD IRGDVKTAEW EALATSIKAI DKNHLXTFHP RGRTTSATWF DATA SEQUENCE NNAPWLDFNX FQSGHRRYGQ RFGDGDYPIE ENTEEDNWRF VERSXAXKPX DATA SEQUENCE KPVIDGEPIY EEIPHGLHDE NELLWKDYDV RRYAYWSVFA GSFGHTYGHN DATA SEQUENCE SIXQFIKPGV GGAYGAKKPW YDALNDPGYN QXKYLKNLXL TFPFFERVPD DATA SEQUENCE QSVIAGQNGE RYDRAIATRG NDYLXVYNYT GRPXEVDFSK ISGAKKNAWW DATA SEQUENCE YTTKDGKLEY IGEFDNGVHK FQHDSGYSSG NDHVLIVVDS SKDYVKKDCY DATA SEQUENCE QIDTHE 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.591 176.600 -0.015 0.000 0.988 28 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 28 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 29 T N 2.377 116.915 114.554 -0.027 0.000 2.870 29 T HA 0.293 4.643 4.350 0.000 0.000 0.300 29 T C -0.029 174.649 174.700 -0.037 0.000 0.989 29 T CA 0.237 62.319 62.100 -0.029 0.000 1.139 29 T CB -0.143 68.692 68.868 -0.055 0.000 0.920 29 T HN 0.543 nan 8.240 nan 0.000 0.537 30 Y N 5.050 125.268 120.300 -0.137 0.000 2.465 30 Y HA 0.300 4.851 4.550 0.000 0.000 0.331 30 Y C -0.325 175.406 175.900 -0.281 0.000 1.102 30 Y CA -1.132 56.862 58.100 -0.175 0.000 1.358 30 Y CB 0.172 38.554 38.460 -0.130 0.000 1.213 30 Y HN 0.394 nan 8.280 nan 0.000 0.525 31 I N 10.392 130.374 120.570 -0.980 0.000 2.371 31 I HA 0.201 4.372 4.170 0.000 0.000 0.282 31 I C -1.870 173.316 176.117 -1.552 0.000 1.031 31 I CA -2.603 57.942 61.300 -1.258 0.000 1.180 31 I CB 1.046 38.429 38.000 -1.029 0.000 1.336 31 I HN 0.546 nan 8.210 nan 0.000 0.467 32 P HA -0.159 nan 4.420 nan 0.000 0.215 32 P C 1.319 178.309 177.300 -0.518 0.000 1.157 32 P CA 1.801 64.485 63.100 -0.693 0.000 0.874 32 P CB -0.034 31.823 31.700 0.261 0.000 0.790 33 W N -0.240 120.952 121.300 -0.179 0.000 2.961 33 W HA 0.096 4.757 4.660 0.000 0.000 0.240 33 W C 1.585 178.026 176.519 -0.130 0.000 1.305 33 W CA 0.587 57.898 57.345 -0.057 0.000 1.465 33 W CB -2.012 27.430 29.460 -0.030 0.000 1.135 33 W HN -0.051 nan 8.180 nan 0.000 0.688 34 S N 0.424 115.882 115.700 -0.404 0.000 2.447 34 S HA -0.203 4.267 4.470 0.000 0.000 0.233 34 S C 1.407 175.919 174.600 -0.147 0.000 1.006 34 S CA 1.155 59.200 58.200 -0.259 0.000 0.957 34 S CB -0.681 62.310 63.200 -0.349 0.000 0.773 34 S HN 0.401 nan 8.310 nan 0.000 0.507 35 N N 1.883 120.458 118.700 -0.209 0.000 2.336 35 N HA 0.313 5.054 4.740 0.000 0.000 0.189 35 N C 0.905 176.443 175.510 0.046 0.000 1.113 35 N CA 0.822 53.797 53.050 -0.125 0.000 0.858 35 N CB 0.654 38.965 38.487 -0.293 0.000 0.970 35 N HN 0.679 nan 8.380 nan 0.000 0.471 36 G N 1.334 110.207 108.800 0.121 0.000 2.525 36 G HA2 -0.176 3.784 3.960 0.000 0.000 0.685 36 G HA3 -0.176 3.784 3.960 0.000 0.000 0.685 36 G C -0.778 174.314 174.900 0.321 0.000 1.290 36 G CA -0.805 44.413 45.100 0.196 0.000 0.915 36 G HN 0.290 nan 8.290 nan 0.000 0.548 37 K N -0.341 120.186 120.400 0.211 0.000 2.138 37 K HA 0.653 4.974 4.320 0.000 0.000 0.251 37 K C 0.455 177.120 176.600 0.107 0.000 1.015 37 K CA -0.756 55.639 56.287 0.179 0.000 0.917 37 K CB 1.033 33.578 32.500 0.075 0.000 1.021 37 K HN 0.509 nan 8.250 nan 0.000 0.485 38 L N 1.307 122.525 121.223 -0.009 0.000 2.439 38 L HA 0.225 4.565 4.340 0.000 0.000 0.269 38 L C -0.384 176.454 176.870 -0.052 0.000 1.179 38 L CA -0.523 54.214 54.840 -0.172 0.000 0.828 38 L CB 0.959 42.813 42.059 -0.341 0.000 1.106 38 L HN 0.420 nan 8.230 nan 0.000 0.467 39 V N 2.365 122.251 119.914 -0.046 0.000 2.932 39 V HA 0.238 4.359 4.120 0.000 0.000 0.307 39 V C -0.226 175.873 176.094 0.008 0.000 1.147 39 V CA -0.799 61.504 62.300 0.005 0.000 0.951 39 V CB 2.207 34.042 31.823 0.021 0.000 1.031 39 V HN 0.364 nan 8.190 nan 0.000 0.426 40 V N 2.651 122.574 119.914 0.016 0.000 2.521 40 V HA 0.189 4.309 4.120 0.000 0.000 0.286 40 V C 0.977 177.090 176.094 0.032 0.000 1.034 40 V CA 0.498 62.804 62.300 0.010 0.000 1.045 40 V CB 1.465 33.294 31.823 0.011 0.000 0.974 40 V HN 1.001 nan 8.190 nan 0.000 0.480 41 S N 3.232 118.982 115.700 0.082 0.000 2.573 41 S HA 0.034 4.504 4.470 0.000 0.000 0.277 41 S C 1.494 176.112 174.600 0.031 0.000 1.346 41 S CA 0.130 58.369 58.200 0.064 0.000 1.034 41 S CB 0.567 63.909 63.200 0.237 0.000 0.879 41 S HN 0.940 nan 8.310 nan 0.000 0.528 42 E N 2.324 122.514 120.200 -0.017 0.000 2.130 42 E HA -0.234 4.116 4.350 0.000 0.000 0.196 42 E C 1.407 178.019 176.600 0.020 0.000 0.998 42 E CA 1.460 57.856 56.400 -0.005 0.000 0.806 42 E CB -0.364 29.322 29.700 -0.024 0.000 0.738 42 E HN 0.811 nan 8.360 nan 0.000 0.459 43 E N 1.665 121.898 120.200 0.056 0.000 2.418 43 E HA -0.085 4.265 4.350 0.000 0.000 0.197 43 E C 1.417 178.030 176.600 0.020 0.000 1.026 43 E CA 1.005 57.442 56.400 0.062 0.000 0.862 43 E CB -0.349 29.429 29.700 0.130 0.000 0.799 43 E HN 0.446 nan 8.360 nan 0.000 0.518 44 G N 1.454 110.261 108.800 0.012 0.000 2.147 44 G HA2 -0.338 3.623 3.960 0.000 0.000 0.244 44 G HA3 -0.338 3.623 3.960 0.000 0.000 0.244 44 G C 1.002 175.845 174.900 -0.096 0.000 1.005 44 G CA 0.509 45.593 45.100 -0.026 0.000 0.713 44 G HN 0.418 nan 8.290 nan 0.000 0.515 45 R N -1.948 118.439 120.500 -0.188 0.000 2.342 45 R HA 0.343 4.683 4.340 0.000 0.000 0.204 45 R C 0.165 176.020 176.300 -0.741 0.000 0.882 45 R CA 0.552 56.324 56.100 -0.547 0.000 1.041 45 R CB 0.619 30.378 30.300 -0.901 0.000 1.188 45 R HN 0.430 nan 8.270 nan 0.000 0.598 46 Y N -0.121 120.268 120.300 0.148 0.000 2.634 46 Y HA 0.467 5.018 4.550 0.000 0.000 0.340 46 Y C -0.233 175.735 175.900 0.115 0.000 1.058 46 Y CA -1.149 57.066 58.100 0.191 0.000 1.081 46 Y CB 1.218 39.907 38.460 0.381 0.000 1.295 46 Y HN -0.253 nan 8.280 nan 0.000 0.487 47 L N 2.237 123.617 121.223 0.262 0.000 2.322 47 L HA 0.607 4.947 4.340 0.000 0.000 0.279 47 L C -0.445 176.645 176.870 0.367 0.000 1.036 47 L CA -0.811 54.109 54.840 0.134 0.000 0.807 47 L CB 1.682 43.712 42.059 -0.049 0.000 1.226 47 L HN 0.718 nan 8.230 nan 0.000 0.433 48 K N 0.411 120.946 120.400 0.226 0.000 2.439 48 K HA 0.554 4.875 4.320 0.000 0.000 0.260 48 K C -1.004 175.605 176.600 0.016 0.000 1.032 48 K CA -1.023 55.416 56.287 0.253 0.000 0.882 48 K CB 1.862 34.532 32.500 0.283 0.000 1.420 48 K HN 0.392 nan 8.250 nan 0.000 0.455 49 H N 0.649 119.826 119.070 0.178 0.000 2.495 49 H HA 0.094 4.650 4.556 0.000 0.000 0.350 49 H C 0.436 175.818 175.328 0.089 0.000 1.202 49 H CA -0.292 55.830 56.048 0.123 0.000 1.322 49 H CB 1.606 31.455 29.762 0.145 0.000 1.544 49 H HN 0.773 nan 8.280 nan 0.000 0.565 50 E N 0.736 121.053 120.200 0.195 0.000 2.114 50 E HA -0.245 4.105 4.350 0.000 0.000 0.199 50 E C 1.327 177.986 176.600 0.098 0.000 1.008 50 E CA 1.682 58.149 56.400 0.112 0.000 0.810 50 E CB 0.008 29.764 29.700 0.094 0.000 0.739 50 E HN 0.538 nan 8.360 nan 0.000 0.456 51 N N -0.355 118.418 118.700 0.121 0.000 2.515 51 N HA -0.029 4.711 4.740 0.000 0.000 0.191 51 N C 1.056 176.619 175.510 0.090 0.000 1.182 51 N CA 1.122 54.224 53.050 0.086 0.000 0.879 51 N CB 0.539 39.069 38.487 0.072 0.000 0.984 51 N HN 0.247 nan 8.380 nan 0.000 0.453 52 G N -1.488 107.378 108.800 0.109 0.000 2.234 52 G HA2 -0.266 3.694 3.960 0.000 0.000 0.235 52 G HA3 -0.266 3.694 3.960 0.000 0.000 0.235 52 G C 0.126 175.159 174.900 0.221 0.000 0.997 52 G CA 0.247 45.396 45.100 0.082 0.000 0.623 52 G HN 0.480 nan 8.290 nan 0.000 0.514 53 T N 4.025 118.731 114.554 0.254 0.000 2.934 53 T HA 0.429 4.780 4.350 0.000 0.000 0.306 53 T C -1.957 172.977 174.700 0.389 0.000 1.042 53 T CA 0.119 62.390 62.100 0.284 0.000 1.145 53 T CB 1.353 70.359 68.868 0.230 0.000 0.982 53 T HN 0.187 nan 8.240 nan 0.000 0.544 54 P HA 0.269 nan 4.420 nan 0.000 0.272 54 P C -0.937 176.365 177.300 0.004 0.000 1.223 54 P CA -0.429 62.525 63.100 -0.243 0.000 0.784 54 P CB 0.342 31.214 31.700 -1.380 0.000 0.923 55 F N 3.360 123.234 119.950 -0.127 0.000 2.513 55 F HA 0.440 4.968 4.527 0.000 0.000 0.358 55 F C -1.364 174.565 175.800 0.216 0.000 1.118 55 F CA -1.225 56.825 58.000 0.084 0.000 1.037 55 F CB 0.233 39.226 39.000 -0.011 0.000 1.276 55 F HN 0.075 nan 8.300 nan 0.000 0.446 56 F N 7.546 127.323 119.950 -0.287 0.000 2.405 56 F HA 0.230 4.758 4.527 0.000 0.000 0.358 56 F C -0.375 175.236 175.800 -0.316 0.000 1.151 56 F CA -0.729 57.242 58.000 -0.049 0.000 1.161 56 F CB 0.215 39.249 39.000 0.056 0.000 1.245 56 F HN 0.545 nan 8.300 nan 0.000 0.545 57 W N 9.331 130.134 121.300 -0.827 0.000 2.469 57 W HA 0.283 4.943 4.660 0.000 0.000 0.321 57 W C -1.867 174.374 176.519 -0.464 0.000 1.415 57 W CA -0.780 56.215 57.345 -0.583 0.000 1.308 57 W CB 0.801 30.205 29.460 -0.094 0.000 1.368 57 W HN 0.458 nan 8.180 nan 0.000 0.546 58 L N 7.799 129.090 121.223 0.112 0.000 2.353 58 L HA 0.576 4.916 4.340 0.000 0.000 0.270 58 L C 0.220 177.268 176.870 0.297 0.000 1.003 58 L CA -0.160 54.832 54.840 0.254 0.000 0.862 58 L CB 0.977 43.116 42.059 0.133 0.000 1.221 58 L HN 0.471 nan 8.230 nan 0.000 0.430 59 G N 2.556 111.612 108.800 0.427 0.000 2.412 59 G HA2 0.526 4.486 3.960 0.000 0.000 0.318 59 G HA3 0.526 4.486 3.960 0.000 0.000 0.318 59 G C -1.031 174.030 174.900 0.269 0.000 1.146 59 G CA -0.293 44.985 45.100 0.297 0.000 0.882 59 G HN 0.433 nan 8.290 nan 0.000 0.501 60 E N -0.140 120.061 120.200 0.001 0.000 2.277 60 E HA 0.455 4.805 4.350 0.000 0.000 0.266 60 E C -0.785 175.688 176.600 -0.211 0.000 0.901 60 E CA -0.538 55.738 56.400 -0.206 0.000 0.782 60 E CB 2.033 31.428 29.700 -0.507 0.000 1.228 60 E HN 0.285 nan 8.360 nan 0.000 0.424 61 T N 1.574 115.924 114.554 -0.339 0.000 2.832 61 T HA 0.456 4.806 4.350 0.000 0.000 0.313 61 T C 0.308 174.625 174.700 -0.638 0.000 1.035 61 T CA -0.517 61.163 62.100 -0.699 0.000 0.950 61 T CB 0.651 68.925 68.868 -0.990 0.000 0.984 61 T HN 0.434 nan 8.240 nan 0.000 0.486 62 G N 1.177 109.709 108.800 -0.446 0.000 4.637 62 G HA2 0.259 4.220 3.960 0.000 0.000 0.308 62 G HA3 0.259 4.220 3.960 0.000 0.000 0.308 62 G C 0.753 175.629 174.900 -0.039 0.000 1.377 62 G CA -0.787 44.164 45.100 -0.249 0.000 1.176 62 G HN 0.863 nan 8.290 nan 0.000 0.601 63 W N 0.155 121.356 121.300 -0.166 0.000 2.290 63 W HA -0.163 4.497 4.660 0.000 0.000 0.323 63 W C 1.788 178.233 176.519 -0.122 0.000 1.260 63 W CA 0.398 57.631 57.345 -0.187 0.000 1.266 63 W CB 0.025 29.302 29.460 -0.305 0.000 1.149 63 W HN 0.216 nan 8.180 nan 0.000 0.482 64 L N 0.942 122.296 121.223 0.219 0.000 2.688 64 L HA 0.024 4.364 4.340 0.000 0.000 0.234 64 L C 1.885 178.763 176.870 0.012 0.000 1.192 64 L CA -0.551 54.364 54.840 0.125 0.000 0.984 64 L CB -0.578 41.546 42.059 0.108 0.000 1.232 64 L HN 0.104 nan 8.230 nan 0.000 0.465 65 L N 1.981 123.174 121.223 -0.049 0.000 1.989 65 L HA -0.080 4.260 4.340 0.000 0.000 0.211 65 L C -0.592 176.061 176.870 -0.361 0.000 1.071 65 L CA 2.327 56.850 54.840 -0.529 0.000 0.749 65 L CB -1.376 40.466 42.059 -0.361 0.000 0.890 65 L HN 0.113 nan 8.230 nan 0.000 0.431 66 P HA -0.078 nan 4.420 nan 0.000 0.221 66 P C 1.020 178.192 177.300 -0.214 0.000 1.150 66 P CA 1.277 64.238 63.100 -0.232 0.000 0.800 66 P CB 0.122 31.705 31.700 -0.194 0.000 0.787 67 E N -1.292 118.829 120.200 -0.133 0.000 2.216 67 E HA 0.084 4.434 4.350 0.000 0.000 0.192 67 E C 1.875 178.401 176.600 -0.123 0.000 0.973 67 E CA 0.693 57.048 56.400 -0.075 0.000 0.851 67 E CB -0.078 29.618 29.700 -0.008 0.000 0.804 67 E HN 0.140 nan 8.360 nan 0.000 0.477 68 R N -0.583 119.805 120.500 -0.186 0.000 2.344 68 R HA 0.322 4.662 4.340 0.000 0.000 0.209 68 R C -0.050 176.076 176.300 -0.291 0.000 0.886 68 R CA -0.032 55.945 56.100 -0.206 0.000 1.040 68 R CB 0.722 30.939 30.300 -0.139 0.000 1.114 68 R HN 0.048 nan 8.270 nan 0.000 0.547 69 L N 2.639 123.633 121.223 -0.382 0.000 2.322 69 L HA 0.282 4.622 4.340 0.000 0.000 0.279 69 L C -0.171 176.639 176.870 -0.099 0.000 1.036 69 L CA -1.035 53.603 54.840 -0.337 0.000 0.807 69 L CB 1.257 42.959 42.059 -0.595 0.000 1.226 69 L HN 0.131 nan 8.230 nan 0.000 0.433 70 N N 1.933 120.565 118.700 -0.112 0.000 2.418 70 N HA 0.229 4.969 4.740 0.000 0.000 0.283 70 N C 0.680 176.340 175.510 0.250 0.000 1.267 70 N CA -0.472 52.527 53.050 -0.084 0.000 0.975 70 N CB 0.482 38.812 38.487 -0.260 0.000 1.167 70 N HN 0.357 nan 8.380 nan 0.000 0.581 71 R N -0.937 119.749 120.500 0.309 0.000 2.083 71 R HA -0.091 4.250 4.340 0.000 0.000 0.237 71 R C 0.937 177.378 176.300 0.235 0.000 1.137 71 R CA 1.802 58.000 56.100 0.163 0.000 0.951 71 R CB -0.394 29.727 30.300 -0.300 0.000 0.851 71 R HN 0.618 nan 8.270 nan 0.000 0.434 72 D N 0.519 121.009 120.400 0.149 0.000 2.097 72 D HA -0.150 4.491 4.640 0.000 0.000 0.195 72 D C 1.782 178.215 176.300 0.223 0.000 0.989 72 D CA 1.293 55.386 54.000 0.155 0.000 0.827 72 D CB -0.123 40.722 40.800 0.075 0.000 0.966 72 D HN 0.359 nan 8.370 nan 0.000 0.456 73 E N 0.797 121.128 120.200 0.218 0.000 2.072 73 E HA -0.095 4.255 4.350 0.000 0.000 0.191 73 E C 2.143 178.928 176.600 0.310 0.000 0.985 73 E CA 0.935 57.537 56.400 0.336 0.000 0.801 73 E CB -0.046 29.816 29.700 0.270 0.000 0.750 73 E HN 0.176 nan 8.360 nan 0.000 0.452 74 A N 1.686 124.616 122.820 0.183 0.000 1.902 74 A HA -0.245 4.075 4.320 0.000 0.000 0.217 74 A C 2.177 179.892 177.584 0.220 0.000 1.181 74 A CA 1.449 53.566 52.037 0.134 0.000 0.623 74 A CB -0.401 18.685 19.000 0.144 0.000 0.818 74 A HN 0.147 nan 8.150 nan 0.000 0.443 75 E N -1.008 119.356 120.200 0.274 0.000 2.077 75 E HA -0.228 4.122 4.350 0.000 0.000 0.193 75 E C 1.813 178.566 176.600 0.256 0.000 0.989 75 E CA 1.673 58.206 56.400 0.221 0.000 0.800 75 E CB -0.406 29.446 29.700 0.253 0.000 0.746 75 E HN 0.689 nan 8.360 nan 0.000 0.452 76 Y N 0.353 120.779 120.300 0.209 0.000 2.163 76 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 76 Y C 2.278 178.363 175.900 0.308 0.000 1.136 76 Y CA 1.976 60.218 58.100 0.237 0.000 1.147 76 Y CB -0.921 37.704 38.460 0.275 0.000 0.987 76 Y HN 0.142 nan 8.280 nan 0.000 0.509 77 Y N 0.298 120.751 120.300 0.256 0.000 2.128 77 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 77 Y C 2.063 177.999 175.900 0.059 0.000 1.154 77 Y CA 2.121 60.323 58.100 0.169 0.000 1.149 77 Y CB -0.771 37.718 38.460 0.048 0.000 0.976 77 Y HN 0.163 nan 8.280 nan 0.000 0.505 78 L N 0.005 121.154 121.223 -0.124 0.000 2.046 78 L HA -0.184 4.157 4.340 0.000 0.000 0.208 78 L C 2.521 179.296 176.870 -0.158 0.000 1.077 78 L CA 1.778 56.486 54.840 -0.219 0.000 0.747 78 L CB -0.642 41.375 42.059 -0.070 0.000 0.896 78 L HN 0.217 nan 8.230 nan 0.000 0.432 79 E N -0.052 120.104 120.200 -0.072 0.000 2.051 79 E HA -0.237 4.114 4.350 0.000 0.000 0.192 79 E C 2.239 178.787 176.600 -0.088 0.000 0.991 79 E CA 1.367 57.740 56.400 -0.046 0.000 0.799 79 E CB -0.021 29.694 29.700 0.024 0.000 0.748 79 E HN 0.298 nan 8.360 nan 0.000 0.449 80 Q N -0.307 119.395 119.800 -0.163 0.000 2.124 80 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 80 Q C 2.526 178.503 176.000 -0.037 0.000 0.977 80 Q CA 1.375 57.100 55.803 -0.130 0.000 0.850 80 Q CB -0.804 27.794 28.738 -0.233 0.000 0.901 80 Q HN 0.415 nan 8.270 nan 0.000 0.429 81 C N 1.053 120.281 119.300 -0.120 0.000 2.429 81 C HA -0.093 4.367 4.460 0.000 0.000 0.277 81 C C 2.735 177.743 174.990 0.030 0.000 1.262 81 C CA 0.622 59.611 59.018 -0.047 0.000 1.733 81 C CB -0.700 26.855 27.740 -0.309 0.000 2.010 81 C HN 0.524 nan 8.230 nan 0.000 0.483 82 K N 0.851 121.229 120.400 -0.038 0.000 2.032 82 K HA -0.174 4.146 4.320 0.000 0.000 0.209 82 K C 2.183 178.758 176.600 -0.041 0.000 1.048 82 K CA 1.491 57.766 56.287 -0.020 0.000 0.927 82 K CB -0.292 32.191 32.500 -0.027 0.000 0.712 82 K HN 0.445 nan 8.250 nan 0.000 0.441 83 R N 0.006 120.478 120.500 -0.047 0.000 2.249 83 R HA -0.090 4.251 4.340 0.000 0.000 0.230 83 R C 1.629 177.865 176.300 -0.108 0.000 1.121 83 R CA 1.177 57.242 56.100 -0.059 0.000 0.997 83 R CB -0.048 30.230 30.300 -0.038 0.000 0.867 83 R HN 0.178 nan 8.270 nan 0.000 0.465 84 R N -1.029 119.385 120.500 -0.142 0.000 2.468 84 R HA 0.144 4.484 4.340 0.000 0.000 0.280 84 R C 0.708 176.734 176.300 -0.456 0.000 0.963 84 R CA 0.441 56.365 56.100 -0.294 0.000 1.083 84 R CB 1.207 31.280 30.300 -0.378 0.000 1.200 84 R HN 0.325 nan 8.270 nan 0.000 0.541 85 G N 0.087 108.710 108.800 -0.295 0.000 2.175 85 G HA2 -0.310 3.651 3.960 0.000 0.000 0.244 85 G HA3 -0.310 3.651 3.960 0.000 0.000 0.244 85 G C -0.203 174.531 174.900 -0.276 0.000 0.982 85 G CA -0.335 44.587 45.100 -0.296 0.000 0.641 85 G HN 0.261 nan 8.290 nan 0.000 0.527 86 Y N 1.385 121.618 120.300 -0.112 0.000 2.425 86 Y HA 0.375 4.926 4.550 0.000 0.000 0.331 86 Y C 1.458 177.346 175.900 -0.020 0.000 1.157 86 Y CA 0.434 58.493 58.100 -0.069 0.000 1.372 86 Y CB 0.766 39.167 38.460 -0.098 0.000 1.253 86 Y HN 0.331 nan 8.280 nan 0.000 0.536 87 N N -0.825 117.968 118.700 0.156 0.000 2.159 87 N HA 0.156 4.896 4.740 0.000 0.000 0.217 87 N C -1.263 174.390 175.510 0.237 0.000 1.223 87 N CA 0.102 53.282 53.050 0.218 0.000 0.896 87 N CB 0.514 39.177 38.487 0.294 0.000 1.064 87 N HN 0.236 nan 8.380 nan 0.000 0.518 88 V N 1.867 121.795 119.914 0.023 0.000 2.525 88 V HA 0.436 4.556 4.120 0.000 0.000 0.299 88 V C -1.048 174.985 176.094 -0.101 0.000 1.034 88 V CA -0.748 61.461 62.300 -0.151 0.000 0.863 88 V CB 2.115 33.469 31.823 -0.782 0.000 0.999 88 V HN 0.050 nan 8.190 nan 0.000 0.423 89 I N 4.296 124.819 120.570 -0.077 0.000 2.354 89 I HA 0.409 4.579 4.170 0.000 0.000 0.286 89 I C 0.198 176.231 176.117 -0.139 0.000 1.007 89 I CA -0.398 60.861 61.300 -0.068 0.000 1.167 89 I CB 1.475 39.477 38.000 0.003 0.000 1.320 89 I HN 0.684 nan 8.210 nan 0.000 0.458 90 Q N 5.395 125.062 119.800 -0.222 0.000 2.279 90 Q HA 0.530 4.870 4.340 0.000 0.000 0.256 90 Q C -0.255 175.592 176.000 -0.255 0.000 0.937 90 Q CA -0.381 55.209 55.803 -0.355 0.000 0.933 90 Q CB 2.304 30.754 28.738 -0.480 0.000 1.189 90 Q HN 0.597 nan 8.270 nan 0.000 0.417 91 V N -0.088 119.812 119.914 -0.023 0.000 2.962 91 V HA 0.402 4.522 4.120 0.000 0.000 0.313 91 V C -0.947 175.333 176.094 0.310 0.000 1.099 91 V CA -1.171 61.231 62.300 0.171 0.000 0.971 91 V CB 2.119 33.959 31.823 0.028 0.000 1.028 91 V HN 0.719 nan 8.190 nan 0.000 0.430 92 Q N 1.716 121.679 119.800 0.272 0.000 2.406 92 Q HA 0.299 4.640 4.340 0.000 0.000 0.242 92 Q C 0.878 176.979 176.000 0.168 0.000 1.036 92 Q CA -0.123 55.767 55.803 0.145 0.000 0.904 92 Q CB 1.379 30.048 28.738 -0.115 0.000 1.244 92 Q HN 0.942 nan 8.270 nan 0.000 0.478 93 T N 1.924 116.625 114.554 0.245 0.000 2.699 93 T HA -0.112 4.238 4.350 0.000 0.000 0.268 93 T C 0.621 175.516 174.700 0.326 0.000 1.036 93 T CA 1.223 63.505 62.100 0.304 0.000 1.147 93 T CB 0.099 69.252 68.868 0.474 0.000 0.862 93 T HN 0.380 nan 8.240 nan 0.000 0.446 94 L N 1.711 123.123 121.223 0.316 0.000 2.408 94 L HA 0.439 4.779 4.340 0.000 0.000 0.268 94 L C 0.414 177.391 176.870 0.179 0.000 0.986 94 L CA -0.874 54.094 54.840 0.213 0.000 0.820 94 L CB 2.007 44.181 42.059 0.192 0.000 1.303 94 L HN 0.039 nan 8.230 nan 0.000 0.411 95 N N 0.518 119.276 118.700 0.097 0.000 2.227 95 N HA 0.093 4.834 4.740 0.000 0.000 0.196 95 N C -0.230 175.337 175.510 0.095 0.000 1.142 95 N CA -0.168 52.916 53.050 0.056 0.000 0.887 95 N CB 0.419 38.855 38.487 -0.086 0.000 1.022 95 N HN 0.644 nan 8.380 nan 0.000 0.500 96 N N -1.401 117.338 118.700 0.065 0.000 2.732 96 N HA 0.488 5.228 4.740 0.000 0.000 0.259 96 N C -1.996 173.514 175.510 -0.001 0.000 1.402 96 N CA -0.784 52.297 53.050 0.051 0.000 0.829 96 N CB 3.001 41.506 38.487 0.030 0.000 1.495 96 N HN -0.247 nan 8.380 nan 0.000 0.511 97 V N 2.237 122.142 119.914 -0.015 0.000 2.305 97 V HA 0.460 4.580 4.120 0.000 0.000 0.275 97 V C -1.849 174.176 176.094 -0.114 0.000 1.020 97 V CA -0.926 61.320 62.300 -0.090 0.000 0.811 97 V CB 0.512 32.305 31.823 -0.049 0.000 1.031 97 V HN 0.636 nan 8.190 nan 0.000 0.439 98 P HA 0.557 nan 4.420 nan 0.000 0.281 98 P C -0.232 177.016 177.300 -0.085 0.000 1.281 98 P CA -0.375 62.623 63.100 -0.170 0.000 0.811 98 P CB 1.499 33.072 31.700 -0.210 0.000 1.154 102 I N -0.458 119.983 120.570 -0.215 0.000 2.567 102 I HA -0.167 4.003 4.170 0.000 0.000 0.257 102 I C 0.550 176.455 176.117 -0.354 0.000 1.184 102 I CA 1.265 62.375 61.300 -0.317 0.000 1.451 102 I CB -0.061 37.667 38.000 -0.453 0.000 1.089 102 I HN 0.495 nan 8.210 nan 0.000 0.441 103 Y N 0.825 121.020 120.300 -0.174 0.000 2.546 103 Y HA 0.200 4.750 4.550 0.001 0.000 0.287 103 Y C 1.710 177.538 175.900 -0.120 0.000 1.158 103 Y CA 0.615 58.632 58.100 -0.140 0.000 1.307 103 Y CB -0.160 38.213 38.460 -0.145 0.000 1.036 103 Y HN 0.304 nan 8.280 nan 0.000 0.532 104 G N 0.152 108.934 108.800 -0.029 0.000 2.171 104 G HA2 -0.209 3.751 3.960 0.000 0.000 0.238 104 G HA3 -0.209 3.751 3.960 0.000 0.000 0.238 104 G C -0.247 174.554 174.900 -0.166 0.000 1.039 104 G CA -0.427 44.604 45.100 -0.115 0.000 0.759 104 G HN 0.177 nan 8.290 nan 0.000 0.501 105 Q N -0.615 119.136 119.800 -0.081 0.000 2.256 105 Q HA 0.545 4.885 4.340 0.000 0.000 0.257 105 Q C -0.265 175.728 176.000 -0.011 0.000 0.936 105 Q CA -0.620 55.160 55.803 -0.038 0.000 0.903 105 Q CB 1.238 30.008 28.738 0.053 0.000 1.263 105 Q HN 0.360 nan 8.270 nan 0.000 0.440 106 Y N 0.314 120.636 120.300 0.036 0.000 2.304 106 Y HA 0.100 4.650 4.550 0.000 0.000 0.327 106 Y C 1.343 177.156 175.900 -0.146 0.000 1.209 106 Y CA -0.126 57.937 58.100 -0.062 0.000 1.299 106 Y CB 0.879 39.292 38.460 -0.079 0.000 1.249 106 Y HN 0.556 nan 8.280 nan 0.000 0.519 110 D N 0.977 121.210 120.400 -0.278 0.000 3.100 110 D HA 0.499 5.140 4.640 0.000 0.000 0.350 110 D C 1.149 177.259 176.300 -0.316 0.000 1.310 110 D CA 1.002 54.852 54.000 -0.251 0.000 0.741 110 D CB 0.399 41.083 40.800 -0.193 0.000 1.248 110 D HN 0.714 nan 8.370 nan 0.000 0.527 111 G N 0.942 109.523 108.800 -0.364 0.000 2.574 111 G HA2 -0.373 3.588 3.960 0.000 0.000 0.286 111 G HA3 -0.373 3.588 3.960 0.000 0.000 0.286 111 G C 0.460 174.983 174.900 -0.630 0.000 1.212 111 G CA 0.311 45.178 45.100 -0.389 0.000 0.979 111 G HN 0.338 nan 8.290 nan 0.000 0.557 112 Y N 1.947 122.016 120.300 -0.386 0.000 2.537 112 Y HA 0.332 4.882 4.550 0.000 0.000 0.303 112 Y C 1.341 176.947 175.900 -0.490 0.000 1.176 112 Y CA 0.378 58.205 58.100 -0.454 0.000 1.273 112 Y CB 0.041 38.445 38.460 -0.094 0.000 1.110 112 Y HN 0.426 nan 8.280 nan 0.000 0.518 113 N N 0.256 118.694 118.700 -0.437 0.000 2.439 113 N HA 0.101 4.841 4.740 0.000 0.000 0.249 113 N C -0.551 174.677 175.510 -0.470 0.000 1.003 113 N CA -0.206 52.679 53.050 -0.275 0.000 0.942 113 N CB 0.132 38.522 38.487 -0.161 0.000 1.115 113 N HN 0.073 nan 8.380 nan 0.000 0.505 114 F N 1.415 121.290 119.950 -0.125 0.000 2.664 114 F HA 0.178 4.705 4.527 0.000 0.000 0.303 114 F C 1.906 177.665 175.800 -0.069 0.000 1.092 114 F CA -0.322 57.548 58.000 -0.216 0.000 1.305 114 F CB 0.349 39.084 39.000 -0.441 0.000 1.054 114 F HN 0.303 nan 8.300 nan 0.000 0.565 115 K N 0.274 120.726 120.400 0.086 0.000 2.044 115 K HA -0.174 4.146 4.320 0.000 0.000 0.210 115 K C 0.956 177.593 176.600 0.062 0.000 1.049 115 K CA 1.739 58.071 56.287 0.075 0.000 0.927 115 K CB -0.962 31.561 32.500 0.039 0.000 0.713 115 K HN 0.530 nan 8.250 nan 0.000 0.443 116 N N -0.388 118.328 118.700 0.028 0.000 2.380 116 N HA 0.228 4.968 4.740 0.000 0.000 0.255 116 N C 0.745 176.284 175.510 0.047 0.000 1.158 116 N CA -0.180 52.890 53.050 0.033 0.000 0.878 116 N CB 0.330 38.822 38.487 0.009 0.000 1.138 116 N HN 0.051 nan 8.380 nan 0.000 0.509 117 I N 0.694 121.310 120.570 0.077 0.000 2.315 117 I HA -0.104 4.066 4.170 0.000 0.000 0.248 117 I C 0.077 176.298 176.117 0.174 0.000 1.117 117 I CA 1.028 62.402 61.300 0.123 0.000 1.404 117 I CB -0.008 38.089 38.000 0.161 0.000 1.071 117 I HN 0.130 nan 8.210 nan 0.000 0.419 118 N N 2.391 121.189 118.700 0.163 0.000 2.488 118 N HA 0.196 4.936 4.740 0.000 0.000 0.274 118 N C -0.683 174.890 175.510 0.106 0.000 1.111 118 N CA 0.053 53.193 53.050 0.149 0.000 0.974 118 N CB 0.657 39.224 38.487 0.133 0.000 1.089 118 N HN 0.226 nan 8.380 nan 0.000 0.465 119 Q N 1.096 120.957 119.800 0.102 0.000 2.310 119 Q HA 0.200 4.540 4.340 0.000 0.000 0.270 119 Q C -0.375 175.669 176.000 0.073 0.000 1.025 119 Q CA -0.581 55.268 55.803 0.077 0.000 0.772 119 Q CB 2.469 31.250 28.738 0.071 0.000 1.253 119 Q HN 0.438 nan 8.270 nan 0.000 0.450 120 K N 0.217 120.652 120.400 0.059 0.000 2.511 120 K HA 0.103 4.424 4.320 0.000 0.000 0.280 120 K C 0.892 177.522 176.600 0.049 0.000 1.008 120 K CA 1.518 57.836 56.287 0.053 0.000 1.050 120 K CB 0.054 32.578 32.500 0.040 0.000 0.889 120 K HN 0.846 nan 8.250 nan 0.000 0.484 121 G N 1.951 110.781 108.800 0.051 0.000 2.162 121 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 121 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 121 G C -0.264 174.666 174.900 0.050 0.000 0.976 121 G CA 0.245 45.370 45.100 0.041 0.000 0.655 121 G HN 0.497 nan 8.290 nan 0.000 0.533 122 V N 0.377 120.334 119.914 0.071 0.000 2.448 122 V HA 0.496 4.617 4.120 0.000 0.000 0.295 122 V C -0.174 175.997 176.094 0.128 0.000 1.025 122 V CA -1.109 61.240 62.300 0.081 0.000 0.859 122 V CB 1.667 33.533 31.823 0.072 0.000 0.988 122 V HN 0.299 nan 8.190 nan 0.000 0.431 123 Y N 4.654 124.925 120.300 -0.047 0.000 2.627 123 Y HA 0.611 5.161 4.550 0.000 0.000 0.347 123 Y C 0.826 176.697 175.900 -0.050 0.000 1.099 123 Y CA -0.500 57.554 58.100 -0.076 0.000 1.408 123 Y CB 0.299 38.632 38.460 -0.211 0.000 1.247 123 Y HN 0.734 nan 8.280 nan 0.000 0.506 124 G N 3.087 111.823 108.800 -0.106 0.000 2.588 124 G HA2 -0.071 3.890 3.960 0.000 0.000 0.281 124 G HA3 -0.071 3.890 3.960 0.000 0.000 0.281 124 G C 0.279 175.109 174.900 -0.116 0.000 1.236 124 G CA -0.393 44.688 45.100 -0.032 0.000 0.969 124 G HN 0.746 nan 8.290 nan 0.000 0.504 125 Y N -0.804 119.429 120.300 -0.111 0.000 2.114 125 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 125 Y C 2.368 178.106 175.900 -0.269 0.000 1.165 125 Y CA 2.161 60.122 58.100 -0.232 0.000 1.148 125 Y CB -0.111 38.148 38.460 -0.335 0.000 0.972 125 Y HN 0.564 nan 8.280 nan 0.000 0.504 126 W N 0.431 121.938 121.300 0.345 0.000 2.584 126 W HA -0.057 4.603 4.660 0.001 0.000 0.264 126 W C 2.005 178.623 176.519 0.166 0.000 1.264 126 W CA 0.763 58.316 57.345 0.347 0.000 1.306 126 W CB -0.115 29.638 29.460 0.488 0.000 1.110 126 W HN 0.041 nan 8.180 nan 0.000 0.606 127 D N -1.220 119.279 120.400 0.165 0.000 2.183 127 D HA -0.116 4.524 4.640 0.000 0.000 0.203 127 D C 0.792 177.042 176.300 -0.084 0.000 0.969 127 D CA 1.188 55.210 54.000 0.036 0.000 0.842 127 D CB -0.322 40.435 40.800 -0.071 0.000 0.957 127 D HN 0.154 nan 8.370 nan 0.000 0.484 131 Y N 2.679 123.019 120.300 0.066 0.000 2.128 131 Y HA -0.078 4.473 4.550 0.000 0.000 0.284 131 Y C 2.129 178.005 175.900 -0.039 0.000 1.154 131 Y CA 1.891 60.025 58.100 0.056 0.000 1.149 131 Y CB -0.412 38.148 38.460 0.166 0.000 0.976 131 Y HN -0.011 nan 8.280 nan 0.000 0.505 132 I N 0.004 120.467 120.570 -0.178 0.000 2.163 132 I HA -0.362 3.808 4.170 0.000 0.000 0.243 132 I C 2.362 178.319 176.117 -0.266 0.000 1.085 132 I CA 1.872 63.002 61.300 -0.283 0.000 1.347 132 I CB -0.445 37.410 38.000 -0.242 0.000 1.044 132 I HN 0.271 nan 8.210 nan 0.000 0.408 133 I N -0.001 120.447 120.570 -0.204 0.000 2.226 133 I HA -0.274 3.896 4.170 0.000 0.000 0.245 133 I C 2.703 178.706 176.117 -0.190 0.000 1.100 133 I CA 1.123 62.295 61.300 -0.213 0.000 1.374 133 I CB -0.418 37.447 38.000 -0.225 0.000 1.057 133 I HN 0.183 nan 8.210 nan 0.000 0.413 134 R N 0.316 120.720 120.500 -0.161 0.000 2.075 134 R HA -0.090 4.250 4.340 0.000 0.000 0.232 134 R C 2.300 178.492 176.300 -0.179 0.000 1.126 134 R CA 1.668 57.689 56.100 -0.131 0.000 0.963 134 R CB -1.164 29.093 30.300 -0.071 0.000 0.858 134 R HN 0.353 nan 8.270 nan 0.000 0.435 135 T N 1.251 115.603 114.554 -0.337 0.000 2.777 135 T HA -0.082 4.268 4.350 0.000 0.000 0.266 135 T C 1.926 176.527 174.700 -0.166 0.000 1.040 135 T CA 1.461 63.369 62.100 -0.321 0.000 1.141 135 T CB -0.222 68.308 68.868 -0.563 0.000 0.868 135 T HN 0.349 nan 8.240 nan 0.000 0.444 136 A N 1.530 124.255 122.820 -0.159 0.000 1.902 136 A HA 0.132 4.452 4.320 0.000 0.000 0.217 136 A C 2.653 180.237 177.584 -0.000 0.000 1.181 136 A CA 1.847 53.834 52.037 -0.084 0.000 0.623 136 A CB -1.123 17.814 19.000 -0.105 0.000 0.818 136 A HN 0.505 nan 8.150 nan 0.000 0.443 137 A N 0.064 122.881 122.820 -0.005 0.000 1.883 137 A HA -0.202 4.119 4.320 0.000 0.000 0.217 137 A C 2.072 179.771 177.584 0.191 0.000 1.186 137 A CA 1.878 54.028 52.037 0.187 0.000 0.624 137 A CB -0.499 18.535 19.000 0.057 0.000 0.822 137 A HN 0.556 nan 8.150 nan 0.000 0.444 138 K N -0.300 120.129 120.400 0.048 0.000 2.211 138 K HA -0.118 4.202 4.320 0.000 0.000 0.204 138 K C 1.328 177.914 176.600 -0.023 0.000 1.047 138 K CA 1.487 57.778 56.287 0.006 0.000 0.935 138 K CB -0.109 32.382 32.500 -0.014 0.000 0.728 138 K HN 0.447 nan 8.250 nan 0.000 0.452 139 K N -0.499 119.892 120.400 -0.016 0.000 2.374 139 K HA 0.092 4.412 4.320 0.000 0.000 0.196 139 K C 0.512 177.084 176.600 -0.048 0.000 1.023 139 K CA 0.391 56.660 56.287 -0.031 0.000 1.103 139 K CB 1.023 33.508 32.500 -0.025 0.000 0.848 139 K HN 0.251 nan 8.250 nan 0.000 0.528 140 G N 2.087 110.841 108.800 -0.077 0.000 2.198 140 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 140 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 140 G C -0.230 174.672 174.900 0.004 0.000 1.042 140 G CA -0.061 44.885 45.100 -0.257 0.000 0.791 140 G HN 0.170 nan 8.290 nan 0.000 0.502 141 L N -0.560 120.760 121.223 0.161 0.000 2.329 141 L HA 0.600 4.940 4.340 0.000 0.000 0.279 141 L C 0.260 177.181 176.870 0.084 0.000 1.014 141 L CA -1.465 53.465 54.840 0.149 0.000 0.814 141 L CB 1.240 43.333 42.059 0.056 0.000 1.257 141 L HN 0.092 nan 8.230 nan 0.000 0.424 142 Y N 2.779 123.152 120.300 0.121 0.000 2.304 142 Y HA 0.294 4.844 4.550 0.000 0.000 0.327 142 Y C 0.366 176.169 175.900 -0.162 0.000 1.209 142 Y CA -0.429 57.620 58.100 -0.085 0.000 1.299 142 Y CB 1.028 39.423 38.460 -0.109 0.000 1.249 142 Y HN 0.260 nan 8.280 nan 0.000 0.519 143 I N 2.832 123.343 120.570 -0.098 0.000 2.321 143 I HA 0.288 4.459 4.170 0.000 0.000 0.291 143 I C 0.725 176.729 176.117 -0.189 0.000 0.998 143 I CA -0.357 60.846 61.300 -0.163 0.000 1.227 143 I CB 0.665 38.524 38.000 -0.235 0.000 1.368 143 I HN 0.725 nan 8.210 nan 0.000 0.466 147 C N 2.635 122.210 119.300 0.460 0.000 2.347 147 C HA -0.148 4.312 4.460 0.000 0.000 0.270 147 C C 1.095 176.478 174.990 0.655 0.000 1.145 147 C CA 1.824 61.166 59.018 0.540 0.000 1.802 147 C CB -0.417 27.558 27.740 0.392 0.000 2.084 147 C HN 0.775 nan 8.230 nan 0.000 0.446 148 I N -1.889 119.019 120.570 0.564 0.000 2.649 148 I HA 0.300 4.470 4.170 0.000 0.000 0.289 148 I C -0.687 175.724 176.117 0.491 0.000 1.222 148 I CA -0.674 60.927 61.300 0.501 0.000 1.046 148 I CB 0.654 38.924 38.000 0.449 0.000 1.272 148 I HN 0.514 nan 8.210 nan 0.000 0.425 149 W N 6.664 128.062 121.300 0.164 0.000 2.187 149 W HA 0.112 4.772 4.660 0.000 0.000 0.348 149 W C 0.928 177.569 176.519 0.204 0.000 1.282 149 W CA 0.800 58.189 57.345 0.072 0.000 1.271 149 W CB 1.204 30.645 29.460 -0.031 0.000 1.170 149 W HN 0.853 nan 8.180 nan 0.000 0.583 150 G N 1.590 110.212 108.800 -0.298 0.000 2.418 150 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 150 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 150 G C 1.577 176.506 174.900 0.049 0.000 1.158 150 G CA 1.199 46.287 45.100 -0.020 0.000 0.771 150 G HN 0.561 nan 8.290 nan 0.000 0.545 151 S N 1.774 117.497 115.700 0.039 0.000 2.389 151 S HA -0.148 4.322 4.470 0.000 0.000 0.229 151 S C 0.349 175.017 174.600 0.114 0.000 1.048 151 S CA 1.938 60.197 58.200 0.098 0.000 1.117 151 S CB -1.056 62.331 63.200 0.312 0.000 1.020 151 S HN 0.395 nan 8.310 nan 0.000 0.430 152 P HA -0.026 nan 4.420 nan 0.000 0.216 152 P C 1.527 178.879 177.300 0.087 0.000 1.150 152 P CA 0.965 64.187 63.100 0.204 0.000 0.837 152 P CB -0.259 31.542 31.700 0.168 0.000 0.786 153 V N 1.164 121.089 119.914 0.019 0.000 2.358 153 V HA -0.198 3.922 4.120 0.000 0.000 0.246 153 V C 2.859 178.864 176.094 -0.149 0.000 1.047 153 V CA 2.448 64.661 62.300 -0.145 0.000 1.035 153 V CB -1.701 29.890 31.823 -0.387 0.000 0.658 153 V HN 0.288 nan 8.190 nan 0.000 0.452 154 S N -0.261 115.363 115.700 -0.126 0.000 2.423 154 S HA -0.218 4.252 4.470 0.000 0.000 0.231 154 S C 1.581 176.054 174.600 -0.211 0.000 1.014 154 S CA 1.413 59.506 58.200 -0.179 0.000 0.965 154 S CB -0.717 62.352 63.200 -0.218 0.000 0.785 154 S HN 0.779 nan 8.310 nan 0.000 0.495 155 H N 1.028 120.101 119.070 0.006 0.000 2.533 155 H HA 0.401 4.958 4.556 0.000 0.000 0.271 155 H C 1.541 176.859 175.328 -0.017 0.000 1.000 155 H CA 0.146 56.196 56.048 0.003 0.000 1.149 155 H CB -0.060 29.712 29.762 0.018 0.000 1.375 155 H HN 0.583 nan 8.280 nan 0.000 0.582 156 G N 0.808 109.625 108.800 0.028 0.000 2.137 156 G HA2 -0.273 3.688 3.960 0.000 0.000 0.237 156 G HA3 -0.273 3.688 3.960 0.000 0.000 0.237 156 G C 0.019 174.913 174.900 -0.010 0.000 1.002 156 G CA 0.056 45.147 45.100 -0.015 0.000 0.702 156 G HN 0.476 nan 8.290 nan 0.000 0.515 160 V N 0.102 119.909 119.914 -0.178 0.000 2.380 160 V HA -0.230 3.891 4.120 0.000 0.000 0.251 160 V C 1.190 177.195 176.094 -0.149 0.000 1.063 160 V CA 2.342 64.550 62.300 -0.154 0.000 1.055 160 V CB -0.728 31.030 31.823 -0.109 0.000 0.657 160 V HN 0.695 nan 8.190 nan 0.000 0.455 161 D N -0.767 119.545 120.400 -0.146 0.000 2.183 161 D HA -0.131 4.509 4.640 0.000 0.000 0.203 161 D C 2.337 178.540 176.300 -0.162 0.000 0.969 161 D CA 0.983 54.909 54.000 -0.123 0.000 0.842 161 D CB -0.088 40.654 40.800 -0.097 0.000 0.957 161 D HN 0.542 nan 8.370 nan 0.000 0.484 162 Q N 0.398 120.013 119.800 -0.307 0.000 2.123 162 Q HA -0.003 4.338 4.340 0.000 0.000 0.199 162 Q C 2.199 177.992 176.000 -0.345 0.000 0.966 162 Q CA 1.152 56.608 55.803 -0.578 0.000 0.845 162 Q CB -0.014 27.936 28.738 -1.313 0.000 0.907 162 Q HN 0.171 nan 8.270 nan 0.000 0.439 163 A N 1.503 124.176 122.820 -0.246 0.000 1.902 163 A HA -0.214 4.107 4.320 0.000 0.000 0.217 163 A C 1.896 179.458 177.584 -0.037 0.000 1.181 163 A CA 1.415 53.402 52.037 -0.084 0.000 0.623 163 A CB -0.256 18.659 19.000 -0.142 0.000 0.818 163 A HN 0.159 nan 8.150 nan 0.000 0.443 164 K N -0.398 119.960 120.400 -0.069 0.000 2.057 164 K HA -0.059 4.261 4.320 0.000 0.000 0.207 164 K C 2.352 178.950 176.600 -0.003 0.000 1.049 164 K CA 1.114 57.368 56.287 -0.054 0.000 0.931 164 K CB -0.318 32.149 32.500 -0.056 0.000 0.714 164 K HN 0.441 nan 8.250 nan 0.000 0.440 165 A N 0.751 123.605 122.820 0.056 0.000 1.877 165 A HA -0.207 4.114 4.320 0.000 0.000 0.216 165 A C 2.084 179.810 177.584 0.235 0.000 1.186 165 A CA 1.363 53.503 52.037 0.172 0.000 0.620 165 A CB -0.749 18.404 19.000 0.255 0.000 0.822 165 A HN 0.407 nan 8.150 nan 0.000 0.443 166 Y N 0.935 121.321 120.300 0.143 0.000 2.200 166 Y HA 0.007 4.558 4.550 0.001 0.000 0.290 166 Y C 2.426 178.273 175.900 -0.088 0.000 1.137 166 Y CA 1.085 59.202 58.100 0.027 0.000 1.163 166 Y CB -0.899 37.723 38.460 0.270 0.000 0.988 166 Y HN 0.204 nan 8.280 nan 0.000 0.518 167 G N 0.076 108.776 108.800 -0.166 0.000 2.422 167 G HA2 -0.307 3.654 3.960 0.000 0.000 0.218 167 G HA3 -0.307 3.654 3.960 0.000 0.000 0.218 167 G C 1.769 176.480 174.900 -0.315 0.000 1.146 167 G CA 0.924 45.816 45.100 -0.347 0.000 0.769 167 G HN 0.428 nan 8.290 nan 0.000 0.547 168 K N -0.406 119.888 120.400 -0.177 0.000 2.057 168 K HA -0.063 4.257 4.320 0.000 0.000 0.206 168 K C 2.144 178.638 176.600 -0.178 0.000 1.050 168 K CA 1.070 57.273 56.287 -0.140 0.000 0.935 168 K CB -0.333 32.135 32.500 -0.052 0.000 0.715 168 K HN 0.251 nan 8.250 nan 0.000 0.439 169 F N 1.768 121.487 119.950 -0.385 0.000 2.095 169 F HA -0.178 4.349 4.527 0.000 0.000 0.298 169 F C 1.636 177.125 175.800 -0.518 0.000 1.104 169 F CA 1.430 59.111 58.000 -0.532 0.000 1.232 169 F CB -0.313 38.051 39.000 -1.060 0.000 0.987 169 F HN -0.035 nan 8.300 nan 0.000 0.475 170 L N 0.080 120.880 121.223 -0.705 0.000 2.017 170 L HA -0.201 4.139 4.340 0.000 0.000 0.208 170 L C 2.858 179.550 176.870 -0.298 0.000 1.073 170 L CA 1.297 55.795 54.840 -0.571 0.000 0.745 170 L CB -1.247 40.483 42.059 -0.549 0.000 0.894 170 L HN 0.305 nan 8.230 nan 0.000 0.432 171 A N -0.194 122.432 122.820 -0.323 0.000 1.877 171 A HA -0.215 4.106 4.320 0.000 0.000 0.216 171 A C 2.153 179.676 177.584 -0.101 0.000 1.186 171 A CA 1.626 53.586 52.037 -0.129 0.000 0.620 171 A CB -0.456 18.437 19.000 -0.177 0.000 0.822 171 A HN 0.442 nan 8.150 nan 0.000 0.443 172 E N -0.977 119.097 120.200 -0.210 0.000 2.110 172 E HA -0.188 4.162 4.350 0.000 0.000 0.193 172 E C 2.299 178.737 176.600 -0.270 0.000 0.988 172 E CA 1.109 57.393 56.400 -0.193 0.000 0.804 172 E CB -0.129 29.463 29.700 -0.180 0.000 0.745 172 E HN 0.577 nan 8.360 nan 0.000 0.458 173 R N -0.401 119.792 120.500 -0.510 0.000 2.119 173 R HA -0.084 4.257 4.340 0.000 0.000 0.222 173 R C 0.904 176.826 176.300 -0.630 0.000 1.088 173 R CA 1.069 56.734 56.100 -0.726 0.000 0.984 173 R CB 0.233 29.743 30.300 -1.317 0.000 0.884 173 R HN 0.183 nan 8.270 nan 0.000 0.447 174 Y N -0.052 120.221 120.300 -0.046 0.000 2.500 174 Y HA 0.156 4.706 4.550 0.000 0.000 0.246 174 Y C 1.426 177.434 175.900 0.179 0.000 1.146 174 Y CA -0.345 57.786 58.100 0.051 0.000 1.230 174 Y CB 0.421 38.928 38.460 0.079 0.000 1.214 174 Y HN 0.027 nan 8.280 nan 0.000 0.526 175 K N -0.301 120.276 120.400 0.296 0.000 2.152 175 K HA -0.165 4.155 4.320 0.000 0.000 0.206 175 K C 0.287 176.994 176.600 0.179 0.000 1.048 175 K CA 2.169 58.630 56.287 0.289 0.000 0.933 175 K CB -0.117 32.458 32.500 0.125 0.000 0.721 175 K HN 0.078 nan 8.250 nan 0.000 0.447 176 D N 0.945 121.411 120.400 0.111 0.000 2.349 176 D HA 0.037 4.678 4.640 0.000 0.000 0.214 176 D C -0.346 175.979 176.300 0.042 0.000 1.063 176 D CA 0.292 54.319 54.000 0.045 0.000 0.847 176 D CB 0.287 41.096 40.800 0.014 0.000 0.933 176 D HN 0.230 nan 8.370 nan 0.000 0.513 177 E N 1.869 122.125 120.200 0.092 0.000 2.152 177 E HA 0.086 4.436 4.350 0.000 0.000 0.285 177 E C -1.433 175.137 176.600 -0.051 0.000 1.043 177 E CA -1.822 54.571 56.400 -0.011 0.000 0.839 177 E CB 1.759 31.463 29.700 0.008 0.000 1.069 177 E HN 0.074 nan 8.360 nan 0.000 0.399 178 P HA -0.142 nan 4.420 nan 0.000 0.217 178 P C 0.433 177.348 177.300 -0.641 0.000 1.150 178 P CA 1.016 63.861 63.100 -0.426 0.000 0.832 178 P CB 0.172 31.357 31.700 -0.858 0.000 0.787 179 N N 0.961 119.040 118.700 -1.034 0.000 3.259 179 N HA 0.087 4.828 4.740 0.000 0.000 0.308 179 N C -0.474 174.722 175.510 -0.522 0.000 1.334 179 N CA -0.029 52.354 53.050 -1.112 0.000 1.202 179 N CB -0.434 37.197 38.487 -1.427 0.000 1.485 179 N HN 0.082 nan 8.380 nan 0.000 0.549 180 I N 0.992 121.256 120.570 -0.509 0.000 2.545 180 I HA 0.478 4.649 4.170 0.000 0.000 0.292 180 I C -0.212 175.542 176.117 -0.605 0.000 1.040 180 I CA -0.874 59.946 61.300 -0.800 0.000 1.068 180 I CB 2.073 39.132 38.000 -1.569 0.000 1.251 180 I HN 0.079 nan 8.210 nan 0.000 0.424 181 I N 4.286 124.616 120.570 -0.400 0.000 2.478 181 I HA 0.282 4.453 4.170 0.000 0.000 0.287 181 I C -1.060 175.117 176.117 0.101 0.000 1.042 181 I CA -0.533 60.732 61.300 -0.059 0.000 1.067 181 I CB 1.760 39.900 38.000 0.232 0.000 1.233 181 I HN 0.451 nan 8.210 nan 0.000 0.431 182 W N 5.689 127.176 121.300 0.312 0.000 2.287 182 W HA 0.414 5.074 4.660 0.000 0.000 0.313 182 W C -0.623 176.176 176.519 0.466 0.000 1.267 182 W CA -0.373 57.165 57.345 0.322 0.000 1.201 182 W CB 0.654 30.225 29.460 0.185 0.000 1.196 182 W HN 0.205 nan 8.180 nan 0.000 0.536 183 F N 4.662 124.867 119.950 0.424 0.000 2.382 183 F HA 0.351 4.878 4.527 0.000 0.000 0.361 183 F C 0.204 176.109 175.800 0.175 0.000 1.109 183 F CA -1.232 56.941 58.000 0.288 0.000 1.031 183 F CB 0.189 39.368 39.000 0.299 0.000 1.234 183 F HN -0.015 nan 8.300 nan 0.000 0.445 184 I N 2.140 122.840 120.570 0.218 0.000 2.764 184 I HA 0.572 4.742 4.170 0.000 0.000 0.294 184 I C 1.021 176.849 176.117 -0.482 0.000 1.045 184 I CA -0.030 61.283 61.300 0.021 0.000 1.340 184 I CB 0.538 38.556 38.000 0.029 0.000 1.436 184 I HN 0.723 nan 8.210 nan 0.000 0.567 185 G N 3.451 111.585 108.800 -1.111 0.000 2.512 185 G HA2 0.227 4.187 3.960 0.000 0.000 0.240 185 G HA3 0.227 4.187 3.960 0.000 0.000 0.240 185 G C 0.085 174.405 174.900 -0.966 0.000 1.246 185 G CA 0.078 44.023 45.100 -1.925 0.000 0.919 185 G HN 1.817 nan 8.290 nan 0.000 0.577 186 G N -1.314 106.955 108.800 -0.885 0.000 2.220 186 G HA2 0.517 4.478 3.960 0.000 0.000 0.221 186 G HA3 0.517 4.478 3.960 0.000 0.000 0.221 186 G C -0.116 173.972 174.900 -1.354 0.000 2.189 186 G CA 1.097 45.603 45.100 -0.989 0.000 1.153 186 G HN 2.537 nan 8.290 nan 0.000 0.621 187 D N -0.797 119.236 120.400 -0.612 0.000 2.699 187 D HA -0.189 4.451 4.640 0.000 0.000 0.239 187 D C 0.097 176.182 176.300 -0.357 0.000 1.136 187 D CA 2.011 55.756 54.000 -0.425 0.000 0.668 187 D CB -1.123 39.411 40.800 -0.443 0.000 1.060 187 D HN 1.288 nan 8.370 nan 0.000 0.429 188 I N -0.146 120.234 120.570 -0.316 0.000 2.752 188 I HA 0.362 4.533 4.170 0.000 0.000 0.295 188 I C -0.121 175.939 176.117 -0.094 0.000 1.219 188 I CA -1.076 60.122 61.300 -0.169 0.000 1.030 188 I CB 1.221 39.158 38.000 -0.105 0.000 1.259 188 I HN -0.116 nan 8.210 nan 0.000 0.423 189 R N 3.727 124.148 120.500 -0.131 0.000 2.590 189 R HA 0.173 4.514 4.340 0.000 0.000 0.274 189 R C 1.136 176.970 176.300 -0.778 0.000 1.061 189 R CA 0.583 56.392 56.100 -0.486 0.000 1.081 189 R CB 0.514 30.633 30.300 -0.302 0.000 0.984 189 R HN 0.887 nan 8.270 nan 0.000 0.448 190 G N 1.644 109.246 108.800 -1.997 0.000 2.509 190 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 190 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 190 G C 0.613 174.856 174.900 -1.095 0.000 1.124 190 G CA 0.642 44.792 45.100 -1.584 0.000 0.776 190 G HN 0.747 nan 8.290 nan 0.000 0.547 191 D N -0.206 119.480 120.400 -1.190 0.000 2.328 191 D HA 0.089 4.729 4.640 0.000 0.000 0.221 191 D C 0.389 176.594 176.300 -0.158 0.000 1.072 191 D CA -0.283 53.460 54.000 -0.428 0.000 0.850 191 D CB 0.092 40.782 40.800 -0.182 0.000 0.922 191 D HN 0.083 nan 8.370 nan 0.000 0.516 192 V N 1.520 121.369 119.914 -0.109 0.000 2.347 192 V HA 0.217 4.337 4.120 0.000 0.000 0.280 192 V C 0.243 176.430 176.094 0.155 0.000 1.021 192 V CA -0.924 61.393 62.300 0.028 0.000 0.847 192 V CB 1.073 32.915 31.823 0.032 0.000 0.990 192 V HN 0.081 nan 8.190 nan 0.000 0.444 193 K N 2.449 122.873 120.400 0.039 0.000 3.125 193 K HA -0.190 4.131 4.320 0.000 0.000 0.268 193 K C 1.336 177.939 176.600 0.005 0.000 1.078 193 K CA 0.947 57.190 56.287 -0.074 0.000 0.775 193 K CB -2.034 30.302 32.500 -0.273 0.000 1.253 193 K HN 0.893 nan 8.250 nan 0.000 0.486 194 T N -0.223 114.420 114.554 0.149 0.000 2.684 194 T HA -0.205 4.145 4.350 0.000 0.000 0.267 194 T C 1.927 176.727 174.700 0.167 0.000 1.036 194 T CA 1.898 64.160 62.100 0.269 0.000 1.148 194 T CB -0.088 68.900 68.868 0.200 0.000 0.863 194 T HN 0.564 nan 8.240 nan 0.000 0.436 195 A N 1.542 124.394 122.820 0.053 0.000 1.908 195 A HA -0.165 4.155 4.320 0.000 0.000 0.218 195 A C 2.244 179.789 177.584 -0.065 0.000 1.181 195 A CA 1.861 53.900 52.037 0.003 0.000 0.627 195 A CB -0.593 18.395 19.000 -0.021 0.000 0.818 195 A HN 0.451 nan 8.150 nan 0.000 0.445 196 E N -0.824 119.281 120.200 -0.159 0.000 2.051 196 E HA -0.192 4.158 4.350 0.000 0.000 0.192 196 E C 1.696 178.150 176.600 -0.245 0.000 0.991 196 E CA 1.476 57.709 56.400 -0.278 0.000 0.799 196 E CB -0.402 29.017 29.700 -0.468 0.000 0.748 196 E HN 0.845 nan 8.360 nan 0.000 0.449 197 W N 1.330 122.586 121.300 -0.073 0.000 2.358 197 W HA -0.119 4.541 4.660 0.000 0.000 0.303 197 W C 2.193 178.481 176.519 -0.385 0.000 1.208 197 W CA 0.757 58.017 57.345 -0.141 0.000 1.274 197 W CB -0.056 29.403 29.460 -0.001 0.000 1.138 197 W HN 0.095 nan 8.180 nan 0.000 0.515 198 E N 0.041 120.178 120.200 -0.105 0.000 2.152 198 E HA -0.132 4.218 4.350 0.000 0.000 0.192 198 E C 2.300 178.725 176.600 -0.291 0.000 0.983 198 E CA 0.953 57.157 56.400 -0.326 0.000 0.818 198 E CB -0.338 29.355 29.700 -0.012 0.000 0.758 198 E HN 0.255 nan 8.360 nan 0.000 0.467 199 A N 1.480 124.197 122.820 -0.172 0.000 1.902 199 A HA -0.168 4.152 4.320 0.000 0.000 0.217 199 A C 2.174 179.645 177.584 -0.189 0.000 1.181 199 A CA 0.987 52.932 52.037 -0.153 0.000 0.623 199 A CB -0.498 18.428 19.000 -0.124 0.000 0.818 199 A HN 0.218 nan 8.150 nan 0.000 0.443 200 L N -0.180 120.931 121.223 -0.187 0.000 2.017 200 L HA -0.053 4.287 4.340 0.000 0.000 0.208 200 L C 2.674 179.360 176.870 -0.306 0.000 1.073 200 L CA 2.273 57.006 54.840 -0.178 0.000 0.745 200 L CB -0.931 41.103 42.059 -0.042 0.000 0.894 200 L HN 0.346 nan 8.230 nan 0.000 0.432 201 A N -0.909 121.628 122.820 -0.472 0.000 1.865 201 A HA -0.258 4.063 4.320 0.000 0.000 0.217 201 A C 2.348 179.669 177.584 -0.438 0.000 1.191 201 A CA 2.862 54.500 52.037 -0.664 0.000 0.623 201 A CB -1.516 16.523 19.000 -1.601 0.000 0.826 201 A HN 0.630 nan 8.150 nan 0.000 0.444 202 T N -2.886 111.439 114.554 -0.382 0.000 2.867 202 T HA -0.073 4.277 4.350 0.000 0.000 0.268 202 T C 1.961 176.573 174.700 -0.147 0.000 1.057 202 T CA 1.678 63.672 62.100 -0.176 0.000 1.136 202 T CB -0.480 68.327 68.868 -0.101 0.000 0.874 202 T HN 0.273 nan 8.240 nan 0.000 0.466 203 S N 1.360 116.951 115.700 -0.182 0.000 2.383 203 S HA 0.119 4.590 4.470 0.000 0.000 0.227 203 S C 1.949 176.432 174.600 -0.195 0.000 1.026 203 S CA 0.933 59.038 58.200 -0.159 0.000 0.981 203 S CB -0.438 62.670 63.200 -0.154 0.000 0.818 203 S HN 0.486 nan 8.310 nan 0.000 0.472 204 I N 1.287 121.686 120.570 -0.285 0.000 2.202 204 I HA -0.172 3.998 4.170 0.000 0.000 0.242 204 I C 2.243 178.235 176.117 -0.209 0.000 1.091 204 I CA 1.219 62.297 61.300 -0.371 0.000 1.368 204 I CB -0.212 37.375 38.000 -0.687 0.000 1.058 204 I HN 0.175 nan 8.210 nan 0.000 0.410 205 K N 0.759 121.075 120.400 -0.140 0.000 2.439 205 K HA 0.004 4.324 4.320 0.000 0.000 0.197 205 K C 2.045 178.636 176.600 -0.016 0.000 1.041 205 K CA 0.855 57.127 56.287 -0.026 0.000 0.970 205 K CB -0.027 32.495 32.500 0.036 0.000 0.773 205 K HN 0.290 nan 8.250 nan 0.000 0.479 206 A N 0.857 123.650 122.820 -0.045 0.000 2.015 206 A HA -0.079 4.242 4.320 0.000 0.000 0.219 206 A C 1.871 179.439 177.584 -0.027 0.000 1.163 206 A CA 1.198 53.217 52.037 -0.031 0.000 0.646 206 A CB -0.152 18.823 19.000 -0.043 0.000 0.806 206 A HN 0.181 nan 8.150 nan 0.000 0.448 207 I N -1.927 118.619 120.570 -0.038 0.000 3.565 207 I HA 0.079 4.249 4.170 0.000 0.000 0.287 207 I C 0.049 176.167 176.117 0.000 0.000 1.193 207 I CA 0.013 61.296 61.300 -0.029 0.000 1.402 207 I CB 0.359 38.327 38.000 -0.055 0.000 1.284 207 I HN 0.067 nan 8.210 nan 0.000 0.454 208 D N 2.077 122.492 120.400 0.025 0.000 2.396 208 D HA 0.119 4.760 4.640 0.000 0.000 0.225 208 D C 0.306 176.658 176.300 0.088 0.000 1.121 208 D CA 0.057 54.118 54.000 0.102 0.000 0.853 208 D CB 0.833 41.800 40.800 0.278 0.000 1.043 208 D HN -0.066 nan 8.370 nan 0.000 0.500 209 K N 2.855 123.273 120.400 0.031 0.000 2.397 209 K HA 0.169 4.489 4.320 0.000 0.000 0.202 209 K C 0.164 176.749 176.600 -0.026 0.000 1.022 209 K CA -0.126 56.173 56.287 0.019 0.000 1.141 209 K CB 0.472 32.976 32.500 0.006 0.000 0.857 209 K HN 0.321 nan 8.250 nan 0.000 0.514 210 N N 0.410 119.037 118.700 -0.122 0.000 2.220 210 N HA 0.035 4.776 4.740 0.000 0.000 0.195 210 N C -0.314 174.926 175.510 -0.449 0.000 1.123 210 N CA 0.151 53.005 53.050 -0.327 0.000 0.874 210 N CB 0.573 38.758 38.487 -0.504 0.000 0.995 210 N HN 0.338 nan 8.380 nan 0.000 0.498 211 H N -0.818 118.335 119.070 0.139 0.000 2.821 211 H HA 0.451 5.008 4.556 0.001 0.000 0.373 211 H C -0.003 175.441 175.328 0.194 0.000 1.165 211 H CA -0.762 55.351 56.048 0.108 0.000 1.154 211 H CB 2.077 31.832 29.762 -0.012 0.000 1.765 211 H HN -0.229 nan 8.280 nan 0.000 0.549 215 F N 2.554 122.451 119.950 -0.088 0.000 2.562 215 F HA 0.517 5.044 4.527 0.000 0.000 0.319 215 F C -0.644 175.193 175.800 0.063 0.000 1.154 215 F CA -0.694 57.338 58.000 0.054 0.000 0.931 215 F CB 1.337 40.462 39.000 0.210 0.000 1.198 215 F HN 0.686 nan 8.300 nan 0.000 0.444 216 H N 7.862 126.607 119.070 -0.541 0.000 2.782 216 H HA 0.399 4.955 4.556 0.000 0.000 0.285 216 H C -2.746 172.256 175.328 -0.543 0.000 1.093 216 H CA -1.718 54.148 56.048 -0.303 0.000 1.410 216 H CB 1.426 31.164 29.762 -0.039 0.000 1.439 216 H HN 0.397 nan 8.280 nan 0.000 0.469 217 P HA 0.238 nan 4.420 nan 0.000 0.289 217 P C -0.280 176.912 177.300 -0.180 0.000 1.300 217 P CA -0.893 62.151 63.100 -0.093 0.000 0.828 217 P CB 1.822 33.706 31.700 0.306 0.000 1.235 218 R N -0.284 120.209 120.500 -0.012 0.000 2.738 218 R HA 0.410 4.750 4.340 0.000 0.000 0.268 218 R C 0.693 176.985 176.300 -0.013 0.000 1.062 218 R CA 0.414 56.509 56.100 -0.009 0.000 1.158 218 R CB -0.864 29.473 30.300 0.061 0.000 1.046 218 R HN 0.670 nan 8.270 nan 0.000 0.493 219 G N 2.042 110.843 108.800 0.002 0.000 2.305 219 G HA2 0.103 4.064 3.960 0.000 0.000 0.243 219 G HA3 0.103 4.064 3.960 0.000 0.000 0.243 219 G C -0.511 174.372 174.900 -0.029 0.000 1.288 219 G CA 0.114 45.201 45.100 -0.021 0.000 0.901 219 G HN 0.820 nan 8.290 nan 0.000 0.516 220 R N -0.892 119.536 120.500 -0.120 0.000 3.872 220 R HA -0.183 4.157 4.340 0.000 0.000 0.341 220 R C 0.619 176.939 176.300 0.034 0.000 1.172 220 R CA 1.240 57.309 56.100 -0.051 0.000 0.901 220 R CB -2.536 27.750 30.300 -0.024 0.000 1.422 220 R HN 1.004 nan 8.270 nan 0.000 0.523 221 T N -4.575 109.943 114.554 -0.059 0.000 2.887 221 T HA 0.627 4.977 4.350 0.000 0.000 0.292 221 T C -0.254 174.451 174.700 0.008 0.000 1.087 221 T CA -0.242 61.883 62.100 0.043 0.000 1.009 221 T CB 2.764 71.774 68.868 0.237 0.000 1.203 221 T HN 0.070 nan 8.240 nan 0.000 0.518 222 T N -0.408 114.150 114.554 0.007 0.000 2.876 222 T HA 0.474 4.824 4.350 0.000 0.000 0.289 222 T C 1.478 176.228 174.700 0.083 0.000 1.014 222 T CA 0.049 62.196 62.100 0.079 0.000 0.986 222 T CB 1.450 70.349 68.868 0.051 0.000 1.021 222 T HN 1.002 nan 8.240 nan 0.000 0.458 223 S N 3.151 119.013 115.700 0.270 0.000 2.440 223 S HA -0.058 4.412 4.470 0.000 0.000 0.238 223 S C 2.354 177.022 174.600 0.114 0.000 1.010 223 S CA 1.042 59.480 58.200 0.398 0.000 0.972 223 S CB -0.728 62.757 63.200 0.474 0.000 0.774 223 S HN 0.918 nan 8.310 nan 0.000 0.501 224 A N 1.736 124.554 122.820 -0.003 0.000 1.978 224 A HA -0.052 4.268 4.320 0.000 0.000 0.220 224 A C 2.366 179.791 177.584 -0.264 0.000 1.170 224 A CA 2.001 53.981 52.037 -0.094 0.000 0.636 224 A CB -1.681 17.278 19.000 -0.068 0.000 0.810 224 A HN 0.573 nan 8.150 nan 0.000 0.448 225 T N -1.605 112.648 114.554 -0.501 0.000 2.803 225 T HA -0.153 4.197 4.350 0.000 0.000 0.269 225 T C 1.373 175.547 174.700 -0.878 0.000 1.052 225 T CA 1.343 62.943 62.100 -0.835 0.000 1.136 225 T CB -0.241 67.772 68.868 -1.425 0.000 0.864 225 T HN 0.788 nan 8.240 nan 0.000 0.467 226 W N -1.228 119.804 121.300 -0.446 0.000 2.968 226 W HA 0.357 5.018 4.660 0.000 0.000 0.253 226 W C 0.372 176.441 176.519 -0.750 0.000 1.150 226 W CA -0.336 56.553 57.345 -0.760 0.000 1.463 226 W CB 0.130 28.770 29.460 -1.366 0.000 0.906 226 W HN 0.162 nan 8.180 nan 0.000 0.650 227 F N 0.436 120.366 119.950 -0.033 0.000 2.791 227 F HA 0.216 4.743 4.527 0.000 0.000 0.316 227 F C 1.407 177.045 175.800 -0.270 0.000 1.134 227 F CA -0.660 57.209 58.000 -0.219 0.000 1.222 227 F CB -1.076 37.679 39.000 -0.407 0.000 1.034 227 F HN -0.246 nan 8.300 nan 0.000 0.516 228 N N 0.984 119.653 118.700 -0.053 0.000 2.223 228 N HA -0.146 4.594 4.740 0.000 0.000 0.185 228 N C 0.960 176.414 175.510 -0.094 0.000 1.016 228 N CA 1.400 54.405 53.050 -0.075 0.000 0.863 228 N CB -0.055 38.387 38.487 -0.075 0.000 0.983 228 N HN 0.105 nan 8.380 nan 0.000 0.429 229 N N -0.171 118.477 118.700 -0.085 0.000 2.273 229 N HA 0.152 4.892 4.740 0.000 0.000 0.231 229 N C -0.946 174.498 175.510 -0.110 0.000 1.134 229 N CA -0.029 52.972 53.050 -0.081 0.000 0.856 229 N CB 0.825 39.282 38.487 -0.050 0.000 1.068 229 N HN 0.147 nan 8.380 nan 0.000 0.510 230 A N 1.627 124.316 122.820 -0.218 0.000 2.309 230 A HA 0.403 4.724 4.320 0.000 0.000 0.290 230 A C -1.386 175.919 177.584 -0.465 0.000 1.206 230 A CA -1.183 50.605 52.037 -0.416 0.000 0.850 230 A CB 0.803 19.260 19.000 -0.906 0.000 1.118 230 A HN -0.078 nan 8.150 nan 0.000 0.523 231 P HA -0.163 nan 4.420 nan 0.000 0.218 231 P C 1.432 178.690 177.300 -0.070 0.000 1.148 231 P CA 1.398 64.436 63.100 -0.104 0.000 0.822 231 P CB -0.044 31.662 31.700 0.009 0.000 0.784 232 W N -0.655 120.628 121.300 -0.027 0.000 2.519 232 W HA 0.063 4.723 4.660 0.000 0.000 0.266 232 W C 0.266 176.754 176.519 -0.052 0.000 1.253 232 W CA -0.234 57.086 57.345 -0.041 0.000 1.274 232 W CB -1.298 28.120 29.460 -0.070 0.000 1.114 232 W HN -0.072 nan 8.180 nan 0.000 0.596 233 L N 3.546 124.471 121.223 -0.497 0.000 2.283 233 L HA 0.125 4.465 4.340 0.000 0.000 0.287 233 L C 1.072 177.814 176.870 -0.214 0.000 1.073 233 L CA 0.095 54.680 54.840 -0.425 0.000 0.822 233 L CB 0.618 42.217 42.059 -0.767 0.000 1.186 233 L HN -0.193 nan 8.230 nan 0.000 0.436 234 D N 4.837 125.161 120.400 -0.127 0.000 2.162 234 D HA 0.012 4.652 4.640 0.000 0.000 0.203 234 D C -0.145 176.193 176.300 0.063 0.000 0.967 234 D CA 1.250 55.249 54.000 -0.001 0.000 0.840 234 D CB 0.253 41.131 40.800 0.130 0.000 0.972 234 D HN 0.409 nan 8.370 nan 0.000 0.482 235 F N -0.952 118.984 119.950 -0.024 0.000 2.645 235 F HA 0.474 5.002 4.527 0.000 0.000 0.310 235 F C -0.461 175.359 175.800 0.034 0.000 1.102 235 F CA -1.393 56.595 58.000 -0.020 0.000 0.952 235 F CB 0.839 39.786 39.000 -0.088 0.000 1.326 235 F HN -0.413 nan 8.300 nan 0.000 0.456 239 Q N 1.517 121.171 119.800 -0.243 0.000 2.363 239 Q HA 0.449 4.789 4.340 0.000 0.000 0.265 239 Q C -0.175 175.615 176.000 -0.351 0.000 1.032 239 Q CA 0.038 55.659 55.803 -0.304 0.000 0.746 239 Q CB 1.889 30.460 28.738 -0.277 0.000 1.237 239 Q HN 0.937 nan 8.270 nan 0.000 0.475 240 S N 1.729 117.276 115.700 -0.255 0.000 2.478 240 S HA 0.140 4.610 4.470 0.000 0.000 0.222 240 S C 0.971 175.458 174.600 -0.188 0.000 1.008 240 S CA 0.210 58.316 58.200 -0.155 0.000 0.928 240 S CB 0.121 63.469 63.200 0.246 0.000 0.781 240 S HN 0.606 nan 8.310 nan 0.000 0.518 241 G N 0.266 108.747 108.800 -0.531 0.000 2.614 241 G HA2 0.333 4.293 3.960 0.000 0.000 0.239 241 G HA3 0.333 4.293 3.960 0.000 0.000 0.239 241 G C 0.024 174.628 174.900 -0.494 0.000 1.240 241 G CA -0.348 44.129 45.100 -1.039 0.000 0.842 241 G HN 0.623 nan 8.290 nan 0.000 0.584 242 H N 0.813 119.821 119.070 -0.103 0.000 3.007 242 H HA 0.158 4.715 4.556 0.000 0.000 0.251 242 H C 0.605 176.035 175.328 0.171 0.000 1.188 242 H CA -0.344 55.630 56.048 -0.124 0.000 1.017 242 H CB 0.798 30.463 29.762 -0.161 0.000 1.805 242 H HN 0.364 nan 8.280 nan 0.000 0.659 243 R N 1.894 122.542 120.500 0.246 0.000 2.500 243 R HA 0.332 4.672 4.340 0.000 0.000 0.275 243 R C 0.647 177.159 176.300 0.355 0.000 1.051 243 R CA -0.517 55.781 56.100 0.329 0.000 1.088 243 R CB 1.616 32.097 30.300 0.302 0.000 1.063 243 R HN 0.305 nan 8.270 nan 0.000 0.511 244 R N 0.430 121.138 120.500 0.346 0.000 2.553 244 R HA 0.210 4.551 4.340 0.000 0.000 0.263 244 R C -0.752 175.681 176.300 0.221 0.000 1.066 244 R CA -0.708 55.571 56.100 0.297 0.000 1.135 244 R CB 0.169 30.565 30.300 0.159 0.000 1.148 244 R HN 0.352 nan 8.270 nan 0.000 0.558 245 Y N 0.438 120.868 120.300 0.217 0.000 2.881 245 Y HA 0.058 4.608 4.550 0.000 0.000 0.335 245 Y C 1.791 177.749 175.900 0.096 0.000 1.263 245 Y CA 1.827 60.008 58.100 0.135 0.000 1.572 245 Y CB 0.006 38.518 38.460 0.086 0.000 1.237 245 Y HN 0.997 nan 8.280 nan 0.000 0.568 246 G N 2.579 111.531 108.800 0.254 0.000 2.155 246 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 246 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 246 G C 0.182 175.101 174.900 0.032 0.000 0.983 246 G CA 0.188 45.355 45.100 0.113 0.000 0.676 246 G HN 0.651 nan 8.290 nan 0.000 0.528 247 Q N 0.438 120.273 119.800 0.057 0.000 2.377 247 Q HA 0.483 4.823 4.340 0.000 0.000 0.249 247 Q C 0.244 176.137 176.000 -0.178 0.000 1.005 247 Q CA -0.542 55.215 55.803 -0.075 0.000 0.912 247 Q CB 0.309 29.061 28.738 0.023 0.000 1.223 247 Q HN 0.288 nan 8.270 nan 0.000 0.459 248 R N 2.934 123.213 120.500 -0.368 0.000 2.854 248 R HA 0.377 4.718 4.340 0.000 0.000 0.271 248 R C -0.672 175.292 176.300 -0.560 0.000 0.996 248 R CA -0.563 55.324 56.100 -0.354 0.000 0.961 248 R CB 0.896 31.009 30.300 -0.313 0.000 1.182 248 R HN 0.648 nan 8.270 nan 0.000 0.479 249 F N -0.715 119.277 119.950 0.071 0.000 2.814 249 F HA 0.455 4.982 4.527 0.000 0.000 0.326 249 F C 0.725 176.559 175.800 0.057 0.000 1.159 249 F CA -0.240 57.819 58.000 0.098 0.000 1.234 249 F CB 1.595 40.706 39.000 0.185 0.000 1.016 249 F HN 0.725 nan 8.300 nan 0.000 0.510 250 G N 0.204 109.071 108.800 0.110 0.000 2.328 250 G HA2 0.320 4.280 3.960 0.000 0.000 0.295 250 G HA3 0.320 4.280 3.960 0.000 0.000 0.295 250 G C -1.474 173.426 174.900 -0.001 0.000 1.413 250 G CA -0.585 44.560 45.100 0.074 0.000 0.817 250 G HN -0.019 nan 8.290 nan 0.000 0.546 251 D N -0.849 119.556 120.400 0.008 0.000 2.535 251 D HA 0.358 4.998 4.640 0.000 0.000 0.229 251 D C 1.181 177.487 176.300 0.011 0.000 1.238 251 D CA 0.520 54.510 54.000 -0.017 0.000 0.824 251 D CB 0.338 41.132 40.800 -0.010 0.000 1.045 251 D HN 0.715 nan 8.370 nan 0.000 0.500 252 G N -0.311 108.514 108.800 0.042 0.000 2.516 252 G HA2 0.152 4.112 3.960 0.000 0.000 0.276 252 G HA3 0.152 4.112 3.960 0.000 0.000 0.276 252 G C -0.008 174.951 174.900 0.097 0.000 1.390 252 G CA -0.558 44.583 45.100 0.070 0.000 1.050 252 G HN -0.020 nan 8.290 nan 0.000 0.519 253 D N -0.949 119.522 120.400 0.118 0.000 2.478 253 D HA 0.182 4.823 4.640 0.000 0.000 0.234 253 D C -0.993 175.464 176.300 0.260 0.000 1.154 253 D CA 1.001 55.090 54.000 0.149 0.000 0.874 253 D CB 0.768 41.640 40.800 0.121 0.000 1.198 253 D HN 0.123 nan 8.370 nan 0.000 0.455 254 Y N 1.825 122.159 120.300 0.057 0.000 2.386 254 Y HA 0.234 4.785 4.550 0.001 0.000 0.334 254 Y C -1.813 174.119 175.900 0.054 0.000 1.002 254 Y CA -2.063 56.077 58.100 0.066 0.000 1.068 254 Y CB 2.041 40.536 38.460 0.058 0.000 1.203 254 Y HN 0.155 nan 8.280 nan 0.000 0.443 255 P HA 0.074 nan 4.420 nan 0.000 0.242 255 P C -0.246 176.962 177.300 -0.154 0.000 1.197 255 P CA 1.010 64.052 63.100 -0.098 0.000 0.765 255 P CB 0.542 32.204 31.700 -0.063 0.000 0.936 256 I N -4.534 115.880 120.570 -0.260 0.000 3.174 256 I HA 0.520 4.691 4.170 0.000 0.000 0.313 256 I C -0.392 175.699 176.117 -0.043 0.000 1.155 256 I CA -1.750 59.426 61.300 -0.206 0.000 0.977 256 I CB 2.304 40.139 38.000 -0.275 0.000 1.248 256 I HN -0.323 nan 8.210 nan 0.000 0.453 257 E N 2.380 122.545 120.200 -0.057 0.000 2.373 257 E HA 0.073 4.423 4.350 0.000 0.000 0.267 257 E C -0.478 176.186 176.600 0.108 0.000 1.032 257 E CA -0.425 55.986 56.400 0.018 0.000 0.889 257 E CB 0.752 30.422 29.700 -0.050 0.000 0.984 257 E HN 0.471 nan 8.360 nan 0.000 0.425 258 E N 3.113 123.394 120.200 0.135 0.000 2.481 258 E HA -0.123 4.228 4.350 0.000 0.000 0.263 258 E C 0.001 176.663 176.600 0.103 0.000 0.992 258 E CA 0.383 56.862 56.400 0.133 0.000 0.938 258 E CB 0.211 29.942 29.700 0.051 0.000 0.933 258 E HN 0.565 nan 8.360 nan 0.000 0.453 259 N N 0.697 119.482 118.700 0.143 0.000 2.725 259 N HA -0.169 4.571 4.740 0.000 0.000 0.249 259 N C 0.333 175.979 175.510 0.228 0.000 1.103 259 N CA 1.508 54.653 53.050 0.158 0.000 0.707 259 N CB -1.510 36.990 38.487 0.023 0.000 1.043 259 N HN 0.633 nan 8.380 nan 0.000 0.553 260 T N -5.049 109.636 114.554 0.218 0.000 3.170 260 T HA 0.300 4.650 4.350 0.000 0.000 0.288 260 T C 1.205 175.947 174.700 0.070 0.000 0.992 260 T CA -0.174 62.009 62.100 0.138 0.000 0.909 260 T CB 0.637 69.441 68.868 -0.108 0.000 1.133 260 T HN -0.068 nan 8.240 nan 0.000 0.530 261 E N 2.617 122.910 120.200 0.156 0.000 2.086 261 E HA -0.159 4.191 4.350 0.000 0.000 0.200 261 E C 1.838 178.411 176.600 -0.045 0.000 1.012 261 E CA 1.806 58.256 56.400 0.083 0.000 0.812 261 E CB -0.184 29.607 29.700 0.151 0.000 0.743 261 E HN 0.716 nan 8.360 nan 0.000 0.453 262 E N 0.397 120.404 120.200 -0.321 0.000 2.502 262 E HA -0.041 4.310 4.350 0.000 0.000 0.194 262 E C -0.238 176.226 176.600 -0.227 0.000 1.062 262 E CA 0.119 56.265 56.400 -0.424 0.000 0.867 262 E CB 0.168 29.427 29.700 -0.735 0.000 0.888 262 E HN 0.210 nan 8.360 nan 0.000 0.510 263 D N 2.247 122.566 120.400 -0.135 0.000 2.713 263 D HA -0.032 4.608 4.640 0.000 0.000 0.229 263 D C 0.886 176.822 176.300 -0.607 0.000 1.136 263 D CA 0.016 53.791 54.000 -0.376 0.000 1.010 263 D CB -0.073 40.293 40.800 -0.724 0.000 1.084 263 D HN 0.223 nan 8.370 nan 0.000 0.495 264 N N 0.877 119.475 118.700 -0.170 0.000 2.520 264 N HA -0.165 4.576 4.740 0.000 0.000 0.185 264 N C 1.713 177.243 175.510 0.034 0.000 1.068 264 N CA 0.290 53.409 53.050 0.116 0.000 0.911 264 N CB -0.472 38.206 38.487 0.319 0.000 0.961 264 N HN 0.554 nan 8.380 nan 0.000 0.446 265 W N 1.172 122.492 121.300 0.034 0.000 2.392 265 W HA 0.062 4.722 4.660 0.000 0.000 0.279 265 W C 1.248 177.661 176.519 -0.176 0.000 1.225 265 W CA -0.060 57.254 57.345 -0.053 0.000 1.233 265 W CB -0.820 28.553 29.460 -0.145 0.000 1.122 265 W HN 0.023 nan 8.180 nan 0.000 0.561 266 R N 0.180 120.180 120.500 -0.835 0.000 2.096 266 R HA -0.111 4.229 4.340 0.000 0.000 0.235 266 R C 2.137 178.063 176.300 -0.623 0.000 1.127 266 R CA 1.888 57.499 56.100 -0.815 0.000 0.968 266 R CB -0.929 28.675 30.300 -1.160 0.000 0.861 266 R HN 0.111 nan 8.270 nan 0.000 0.440 267 F N 0.234 119.827 119.950 -0.595 0.000 2.171 267 F HA -0.168 4.359 4.527 0.000 0.000 0.300 267 F C 2.384 177.789 175.800 -0.659 0.000 1.090 267 F CA 0.884 58.412 58.000 -0.787 0.000 1.293 267 F CB -0.674 37.408 39.000 -1.529 0.000 1.013 267 F HN -0.227 nan 8.300 nan 0.000 0.486 268 V N -0.238 119.478 119.914 -0.330 0.000 2.358 268 V HA -0.272 3.848 4.120 0.000 0.000 0.246 268 V C 2.321 178.397 176.094 -0.029 0.000 1.047 268 V CA 2.032 64.299 62.300 -0.054 0.000 1.035 268 V CB -0.603 31.289 31.823 0.115 0.000 0.658 268 V HN 0.299 nan 8.190 nan 0.000 0.452 269 E N 0.108 120.286 120.200 -0.037 0.000 2.023 269 E HA -0.230 4.120 4.350 0.000 0.000 0.196 269 E C 2.526 179.087 176.600 -0.065 0.000 1.003 269 E CA 1.447 57.835 56.400 -0.019 0.000 0.809 269 E CB -0.080 29.630 29.700 0.017 0.000 0.755 269 E HN 0.471 nan 8.360 nan 0.000 0.449 270 R N 0.391 120.817 120.500 -0.124 0.000 2.115 270 R HA 0.003 4.343 4.340 0.000 0.000 0.230 270 R C 1.280 177.518 176.300 -0.103 0.000 1.111 270 R CA 0.313 56.334 56.100 -0.131 0.000 0.976 270 R CB -0.089 30.098 30.300 -0.189 0.000 0.870 270 R HN 0.032 nan 8.270 nan 0.000 0.445 279 P HA 0.156 nan 4.420 nan 0.000 0.270 279 P C -1.247 176.229 177.300 0.294 0.000 1.223 279 P CA -0.578 62.575 63.100 0.088 0.000 0.785 279 P CB 0.680 32.291 31.700 -0.149 0.000 0.923 280 V N 3.052 123.199 119.914 0.389 0.000 3.007 280 V HA 0.719 4.839 4.120 0.000 0.000 0.311 280 V C -1.189 174.953 176.094 0.080 0.000 1.120 280 V CA -0.914 61.585 62.300 0.331 0.000 0.980 280 V CB 1.972 33.962 31.823 0.279 0.000 1.033 280 V HN 0.501 nan 8.190 nan 0.000 0.429 281 I N 2.583 123.068 120.570 -0.142 0.000 2.827 281 I HA 0.472 4.642 4.170 0.000 0.000 0.298 281 I C -1.500 174.113 176.117 -0.839 0.000 1.235 281 I CA -0.579 60.340 61.300 -0.635 0.000 1.021 281 I CB 2.269 39.482 38.000 -1.311 0.000 1.259 281 I HN 0.707 nan 8.210 nan 0.000 0.427 282 D N 4.743 124.589 120.400 -0.923 0.000 2.374 282 D HA 0.244 4.884 4.640 0.000 0.000 0.240 282 D C 0.922 176.826 176.300 -0.661 0.000 1.229 282 D CA 0.254 53.500 54.000 -1.257 0.000 0.895 282 D CB 1.440 41.950 40.800 -0.483 0.000 1.046 282 D HN 0.725 nan 8.370 nan 0.000 0.498 283 G N 3.193 111.685 108.800 -0.512 0.000 2.712 283 G HA2 -0.092 3.869 3.960 0.000 0.000 0.212 283 G HA3 -0.092 3.869 3.960 0.000 0.000 0.212 283 G C 0.613 175.584 174.900 0.118 0.000 1.142 283 G CA -0.028 45.038 45.100 -0.056 0.000 0.789 283 G HN 0.534 nan 8.290 nan 0.000 0.535 284 E N 0.280 120.444 120.200 -0.060 0.000 2.777 284 E HA 0.185 4.535 4.350 0.000 0.000 0.375 284 E C -2.851 173.601 176.600 -0.246 0.000 1.093 284 E CA -1.334 55.091 56.400 0.042 0.000 0.755 284 E CB 2.117 32.023 29.700 0.342 0.000 1.595 284 E HN 0.098 nan 8.360 nan 0.000 0.380 285 P HA 0.234 nan 4.420 nan 0.000 0.312 285 P C 0.557 177.407 177.300 -0.749 0.000 1.308 285 P CA -0.498 62.387 63.100 -0.358 0.000 0.743 285 P CB 0.604 32.250 31.700 -0.089 0.000 1.364 286 I N -2.702 117.220 120.570 -1.080 0.000 2.815 286 I HA 0.067 4.238 4.170 0.000 0.000 0.291 286 I C -0.254 175.617 176.117 -0.410 0.000 1.209 286 I CA 0.082 60.774 61.300 -1.014 0.000 1.431 286 I CB -0.671 36.270 38.000 -1.764 0.000 1.351 286 I HN 0.108 nan 8.210 nan 0.000 0.585 287 Y N 3.200 123.422 120.300 -0.131 0.000 2.334 287 Y HA 0.347 4.897 4.550 0.000 0.000 0.328 287 Y C 0.570 176.351 175.900 -0.199 0.000 1.130 287 Y CA -1.400 56.567 58.100 -0.222 0.000 1.163 287 Y CB 0.598 38.970 38.460 -0.147 0.000 1.207 287 Y HN 0.633 nan 8.280 nan 0.000 0.471 288 E N 1.841 121.949 120.200 -0.152 0.000 2.414 288 E HA -0.018 4.332 4.350 0.000 0.000 0.263 288 E C -0.136 176.259 176.600 -0.341 0.000 1.000 288 E CA 0.455 56.759 56.400 -0.160 0.000 0.914 288 E CB 0.196 29.860 29.700 -0.060 0.000 0.948 288 E HN 0.782 nan 8.360 nan 0.000 0.444 289 E N 1.199 121.321 120.200 -0.130 0.000 3.628 289 E HA -0.266 4.084 4.350 0.000 0.000 0.309 289 E C -0.217 176.376 176.600 -0.011 0.000 0.839 289 E CA 0.450 56.790 56.400 -0.100 0.000 1.123 289 E CB -1.040 28.547 29.700 -0.190 0.000 1.568 289 E HN 0.563 nan 8.360 nan 0.000 0.440 290 I N 1.058 121.672 120.570 0.073 0.000 2.428 290 I HA 0.248 4.419 4.170 0.000 0.000 0.296 290 I C -2.289 173.904 176.117 0.127 0.000 0.985 290 I CA -2.435 58.926 61.300 0.101 0.000 1.260 290 I CB 1.101 39.140 38.000 0.065 0.000 1.389 290 I HN -0.270 nan 8.210 nan 0.000 0.484 291 P HA 0.079 nan 4.420 nan 0.000 0.275 291 P C -1.148 176.189 177.300 0.062 0.000 1.228 291 P CA 0.015 63.121 63.100 0.011 0.000 0.786 291 P CB 0.242 31.968 31.700 0.043 0.000 0.927 292 H N 1.780 120.672 119.070 -0.296 0.000 3.217 292 H HA 0.064 4.620 4.556 0.001 0.000 0.272 292 H C 1.544 176.926 175.328 0.090 0.000 0.929 292 H CA 0.862 56.786 56.048 -0.206 0.000 1.425 292 H CB -0.466 29.088 29.762 -0.347 0.000 1.505 292 H HN 0.866 nan 8.280 nan 0.000 0.542 293 G N 3.123 112.107 108.800 0.307 0.000 2.176 293 G HA2 -0.352 3.608 3.960 0.000 0.000 0.253 293 G HA3 -0.352 3.608 3.960 0.000 0.000 0.253 293 G C 0.962 175.805 174.900 -0.094 0.000 0.979 293 G CA 0.201 45.455 45.100 0.257 0.000 0.641 293 G HN 0.765 nan 8.290 nan 0.000 0.530 294 L N -2.855 118.320 121.223 -0.081 0.000 3.417 294 L HA -0.384 3.957 4.340 0.000 0.000 0.368 294 L C 2.098 178.988 176.870 0.033 0.000 0.810 294 L CA 2.484 57.203 54.840 -0.202 0.000 3.108 294 L CB -1.894 39.901 42.059 -0.441 0.000 0.687 294 L HN 0.445 nan 8.230 nan 0.000 0.756 295 H N -0.319 118.763 119.070 0.020 0.000 2.353 295 H HA -0.003 4.553 4.556 0.000 0.000 0.300 295 H C 0.929 176.290 175.328 0.055 0.000 1.090 295 H CA 1.538 57.567 56.048 -0.031 0.000 1.327 295 H CB -0.237 29.327 29.762 -0.330 0.000 1.383 295 H HN 0.392 nan 8.280 nan 0.000 0.508 296 D N 1.098 121.624 120.400 0.209 0.000 2.412 296 D HA -0.000 4.640 4.640 0.000 0.000 0.224 296 D C 1.033 177.402 176.300 0.115 0.000 1.093 296 D CA -0.294 53.801 54.000 0.158 0.000 0.850 296 D CB 0.923 41.826 40.800 0.172 0.000 1.046 296 D HN 0.480 nan 8.370 nan 0.000 0.507 297 E N 2.293 122.553 120.200 0.099 0.000 2.409 297 E HA -0.139 4.212 4.350 0.000 0.000 0.198 297 E C 0.192 176.819 176.600 0.044 0.000 1.024 297 E CA 0.724 57.172 56.400 0.080 0.000 0.861 297 E CB -0.214 29.528 29.700 0.069 0.000 0.788 297 E HN 0.432 nan 8.360 nan 0.000 0.521 298 N N 0.434 119.157 118.700 0.038 0.000 2.280 298 N HA 0.019 4.759 4.740 0.000 0.000 0.192 298 N C 0.022 175.525 175.510 -0.012 0.000 1.109 298 N CA -0.313 52.746 53.050 0.014 0.000 0.855 298 N CB 0.375 38.874 38.487 0.021 0.000 0.974 298 N HN 0.091 nan 8.380 nan 0.000 0.482 299 E N 1.067 121.258 120.200 -0.014 0.000 2.391 299 E HA 0.137 4.487 4.350 0.000 0.000 0.255 299 E C 0.350 176.835 176.600 -0.190 0.000 1.187 299 E CA -0.233 56.121 56.400 -0.077 0.000 0.941 299 E CB 0.931 30.612 29.700 -0.031 0.000 1.010 299 E HN 0.153 nan 8.360 nan 0.000 0.458 300 L N 1.402 122.402 121.223 -0.372 0.000 2.506 300 L HA -0.023 4.317 4.340 0.000 0.000 0.281 300 L C 0.402 176.917 176.870 -0.592 0.000 1.228 300 L CA 0.325 54.842 54.840 -0.538 0.000 0.850 300 L CB -0.091 41.447 42.059 -0.869 0.000 1.110 300 L HN 0.204 nan 8.230 nan 0.000 0.496 301 L N 0.972 121.981 121.223 -0.358 0.000 2.322 301 L HA 0.325 4.665 4.340 0.000 0.000 0.279 301 L C -0.640 176.143 176.870 -0.145 0.000 1.036 301 L CA -0.600 54.117 54.840 -0.206 0.000 0.807 301 L CB 1.123 43.137 42.059 -0.076 0.000 1.226 301 L HN 0.506 nan 8.230 nan 0.000 0.433 302 W N 3.078 124.444 121.300 0.111 0.000 2.251 302 W HA 0.173 4.833 4.660 0.001 0.000 0.327 302 W C 0.398 176.849 176.519 -0.113 0.000 1.361 302 W CA -0.398 56.967 57.345 0.032 0.000 1.234 302 W CB 0.437 29.868 29.460 -0.047 0.000 1.212 302 W HN 0.290 nan 8.180 nan 0.000 0.557 303 K N 2.061 122.451 120.400 -0.017 0.000 2.393 303 K HA 0.102 4.422 4.320 0.000 0.000 0.241 303 K C 1.040 177.496 176.600 -0.240 0.000 1.055 303 K CA -0.515 55.609 56.287 -0.271 0.000 0.951 303 K CB 0.133 32.208 32.500 -0.708 0.000 1.285 303 K HN 0.490 nan 8.250 nan 0.000 0.500 304 D N 0.301 120.610 120.400 -0.152 0.000 2.149 304 D HA -0.223 4.417 4.640 0.000 0.000 0.198 304 D C 1.707 178.063 176.300 0.093 0.000 0.990 304 D CA 1.857 55.886 54.000 0.048 0.000 0.839 304 D CB -0.622 40.258 40.800 0.133 0.000 0.948 304 D HN 0.627 nan 8.370 nan 0.000 0.460 305 Y N 0.718 121.131 120.300 0.189 0.000 2.224 305 Y HA -0.032 4.518 4.550 0.000 0.000 0.289 305 Y C 1.811 177.845 175.900 0.224 0.000 1.146 305 Y CA 1.180 59.408 58.100 0.212 0.000 1.182 305 Y CB -0.905 37.663 38.460 0.180 0.000 0.983 305 Y HN -0.156 nan 8.280 nan 0.000 0.524 306 D N 0.843 121.323 120.400 0.133 0.000 2.097 306 D HA -0.143 4.497 4.640 0.000 0.000 0.197 306 D C 2.404 178.729 176.300 0.042 0.000 0.984 306 D CA 1.679 55.741 54.000 0.105 0.000 0.826 306 D CB -0.356 40.584 40.800 0.233 0.000 0.973 306 D HN 0.365 nan 8.370 nan 0.000 0.460 307 V N 1.474 121.418 119.914 0.051 0.000 2.392 307 V HA -0.248 3.873 4.120 0.000 0.000 0.249 307 V C 2.525 178.733 176.094 0.189 0.000 1.059 307 V CA 1.584 63.945 62.300 0.102 0.000 1.051 307 V CB -0.346 31.614 31.823 0.229 0.000 0.658 307 V HN 0.149 nan 8.190 nan 0.000 0.455 308 R N -0.543 120.087 120.500 0.215 0.000 2.075 308 R HA -0.132 4.208 4.340 0.000 0.000 0.232 308 R C 2.528 178.927 176.300 0.165 0.000 1.126 308 R CA 1.512 57.773 56.100 0.269 0.000 0.963 308 R CB -0.411 30.070 30.300 0.303 0.000 0.858 308 R HN 0.413 nan 8.270 nan 0.000 0.435 309 R N 0.141 120.655 120.500 0.024 0.000 2.096 309 R HA -0.208 4.132 4.340 0.000 0.000 0.240 309 R C 1.911 177.950 176.300 -0.435 0.000 1.139 309 R CA 1.768 57.637 56.100 -0.386 0.000 0.952 309 R CB -0.309 29.397 30.300 -0.989 0.000 0.854 309 R HN 0.209 nan 8.270 nan 0.000 0.436 310 Y N 0.052 120.141 120.300 -0.350 0.000 2.224 310 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 310 Y C 2.382 178.143 175.900 -0.232 0.000 1.146 310 Y CA 1.420 59.411 58.100 -0.181 0.000 1.182 310 Y CB -0.446 37.939 38.460 -0.126 0.000 0.983 310 Y HN 0.262 nan 8.280 nan 0.000 0.524 311 A N -0.903 121.772 122.820 -0.243 0.000 1.855 311 A HA -0.194 4.126 4.320 0.000 0.000 0.215 311 A C 1.895 179.168 177.584 -0.518 0.000 1.191 311 A CA 1.652 53.206 52.037 -0.804 0.000 0.613 311 A CB -1.204 17.526 19.000 -0.449 0.000 0.829 311 A HN 0.491 nan 8.150 nan 0.000 0.442 312 Y N -2.249 117.787 120.300 -0.442 0.000 2.263 312 Y HA -0.178 4.372 4.550 0.000 0.000 0.292 312 Y C 2.237 177.974 175.900 -0.271 0.000 1.130 312 Y CA 0.969 58.689 58.100 -0.634 0.000 1.179 312 Y CB -0.407 37.079 38.460 -1.623 0.000 0.998 312 Y HN 0.440 nan 8.280 nan 0.000 0.532 313 W N -0.264 120.915 121.300 -0.202 0.000 2.338 313 W HA -0.202 4.459 4.660 0.000 0.000 0.304 313 W C 2.938 179.540 176.519 0.138 0.000 1.212 313 W CA 1.604 58.970 57.345 0.035 0.000 1.264 313 W CB -1.310 28.221 29.460 0.117 0.000 1.142 313 W HN 0.002 nan 8.180 nan 0.000 0.512 314 S N -0.340 115.543 115.700 0.305 0.000 2.355 314 S HA -0.134 4.337 4.470 0.000 0.000 0.222 314 S C 1.942 176.685 174.600 0.238 0.000 1.031 314 S CA 1.751 60.134 58.200 0.305 0.000 0.993 314 S CB -0.629 62.755 63.200 0.305 0.000 0.859 314 S HN -0.065 nan 8.310 nan 0.000 0.453 315 V N 1.159 121.173 119.914 0.166 0.000 2.343 315 V HA -0.082 4.038 4.120 0.000 0.000 0.247 315 V C 2.158 178.449 176.094 0.329 0.000 1.051 315 V CA 1.718 64.150 62.300 0.221 0.000 1.036 315 V CB -0.908 31.045 31.823 0.217 0.000 0.654 315 V HN 0.474 nan 8.190 nan 0.000 0.451 316 F N 0.698 120.688 119.950 0.068 0.000 2.407 316 F HA 0.068 4.595 4.527 0.001 0.000 0.299 316 F C 2.283 178.113 175.800 0.049 0.000 1.097 316 F CA 0.615 58.655 58.000 0.066 0.000 1.422 316 F CB -0.905 38.153 39.000 0.098 0.000 1.067 316 F HN 0.110 nan 8.300 nan 0.000 0.539 317 A N -0.891 122.081 122.820 0.254 0.000 2.119 317 A HA 0.397 4.718 4.320 0.000 0.000 0.216 317 A C 2.045 179.704 177.584 0.125 0.000 1.152 317 A CA 1.221 53.359 52.037 0.169 0.000 0.708 317 A CB -0.718 18.428 19.000 0.244 0.000 0.805 317 A HN 0.516 nan 8.150 nan 0.000 0.460 318 G N -2.013 106.869 108.800 0.136 0.000 2.425 318 G HA2 -0.101 3.860 3.960 0.000 0.000 0.177 318 G HA3 -0.101 3.860 3.960 0.000 0.000 0.177 318 G C 0.287 175.256 174.900 0.115 0.000 0.999 318 G CA 0.119 45.279 45.100 0.100 0.000 0.723 318 G HN 0.433 nan 8.290 nan 0.000 0.491 319 S N 0.438 116.221 115.700 0.139 0.000 2.568 319 S HA 0.394 4.865 4.470 0.000 0.000 0.282 319 S C 1.132 175.775 174.600 0.071 0.000 1.338 319 S CA 0.410 58.647 58.200 0.060 0.000 1.045 319 S CB 0.227 63.430 63.200 0.005 0.000 0.873 319 S HN 0.874 nan 8.310 nan 0.000 0.516 320 F N -0.088 119.858 119.950 -0.007 0.000 2.811 320 F HA 0.550 5.077 4.527 0.001 0.000 0.301 320 F C 0.912 176.606 175.800 -0.177 0.000 1.151 320 F CA 0.228 58.283 58.000 0.092 0.000 1.412 320 F CB -0.324 38.715 39.000 0.065 0.000 1.113 320 F HN 0.618 nan 8.300 nan 0.000 0.579 321 G N -0.903 107.437 108.800 -0.767 0.000 2.428 321 G HA2 0.427 4.387 3.960 0.000 0.000 0.305 321 G HA3 0.427 4.387 3.960 0.000 0.000 0.305 321 G C -2.316 172.238 174.900 -0.576 0.000 1.260 321 G CA -0.710 43.776 45.100 -1.024 0.000 0.853 321 G HN 0.451 nan 8.290 nan 0.000 0.480 322 H N -1.377 117.421 119.070 -0.454 0.000 3.085 322 H HA 0.669 5.225 4.556 0.000 0.000 0.356 322 H C -1.166 174.214 175.328 0.086 0.000 1.178 322 H CA -0.145 55.787 56.048 -0.194 0.000 1.214 322 H CB 2.087 31.827 29.762 -0.036 0.000 1.881 322 H HN 0.560 nan 8.280 nan 0.000 0.538 323 T N 4.205 118.470 114.554 -0.481 0.000 2.771 323 T HA 0.230 4.580 4.350 0.000 0.000 0.281 323 T C -1.121 173.397 174.700 -0.303 0.000 0.982 323 T CA -0.401 61.628 62.100 -0.118 0.000 0.978 323 T CB 0.179 69.095 68.868 0.079 0.000 0.930 323 T HN 0.415 nan 8.240 nan 0.000 0.447 324 Y N 1.997 122.273 120.300 -0.040 0.000 2.453 324 Y HA 0.718 5.268 4.550 0.000 0.000 0.326 324 Y C 0.102 175.979 175.900 -0.039 0.000 1.186 324 Y CA -0.523 57.611 58.100 0.057 0.000 1.200 324 Y CB 1.243 39.863 38.460 0.268 0.000 1.247 324 Y HN 0.756 nan 8.280 nan 0.000 0.482 325 G N 3.103 111.288 108.800 -1.024 0.000 2.696 325 G HA2 0.347 4.307 3.960 0.000 0.000 0.295 325 G HA3 0.347 4.307 3.960 0.000 0.000 0.295 325 G C -2.477 171.704 174.900 -1.199 0.000 1.398 325 G CA -0.682 43.748 45.100 -1.118 0.000 0.920 325 G HN 0.814 nan 8.290 nan 0.000 0.492 326 H N 1.254 119.812 119.070 -0.854 0.000 2.589 326 H HA 0.318 4.874 4.556 0.000 0.000 0.351 326 H C 0.874 176.003 175.328 -0.332 0.000 1.074 326 H CA -0.630 55.185 56.048 -0.388 0.000 1.203 326 H CB 2.435 32.135 29.762 -0.105 0.000 1.558 326 H HN 0.515 nan 8.280 nan 0.000 0.522 327 N N 2.323 120.976 118.700 -0.079 0.000 2.060 327 N HA -0.192 4.548 4.740 0.000 0.000 0.195 327 N C 1.252 176.837 175.510 0.124 0.000 1.028 327 N CA 2.236 55.335 53.050 0.081 0.000 0.861 327 N CB 0.134 38.661 38.487 0.066 0.000 1.029 327 N HN 0.439 nan 8.380 nan 0.000 0.428 328 S N -0.182 115.694 115.700 0.293 0.000 2.387 328 S HA 0.127 4.597 4.470 0.000 0.000 0.226 328 S C 1.141 175.656 174.600 -0.140 0.000 1.026 328 S CA 0.167 58.409 58.200 0.069 0.000 0.972 328 S CB 0.057 63.280 63.200 0.038 0.000 0.814 328 S HN 0.273 nan 8.310 nan 0.000 0.477 332 F N 2.422 122.248 119.950 -0.207 0.000 2.738 332 F HA -0.212 4.315 4.527 0.000 0.000 0.232 332 F C -0.063 175.724 175.800 -0.022 0.000 1.025 332 F CA 0.222 58.042 58.000 -0.300 0.000 0.895 332 F CB -0.860 37.760 39.000 -0.634 0.000 0.839 332 F HN 0.293 nan 8.300 nan 0.000 0.850 333 I N 1.702 122.361 120.570 0.148 0.000 2.683 333 I HA 0.014 4.184 4.170 0.000 0.000 0.286 333 I C 0.652 176.904 176.117 0.225 0.000 1.175 333 I CA 0.306 61.685 61.300 0.133 0.000 1.429 333 I CB 0.467 38.492 38.000 0.042 0.000 1.371 333 I HN 0.318 nan 8.210 nan 0.000 0.569 334 K N 6.833 127.337 120.400 0.174 0.000 2.385 334 K HA 0.519 4.839 4.320 0.000 0.000 0.248 334 K C -2.520 174.134 176.600 0.090 0.000 0.955 334 K CA -1.730 54.665 56.287 0.180 0.000 0.816 334 K CB 1.557 34.209 32.500 0.254 0.000 1.250 334 K HN 0.223 nan 8.250 nan 0.000 0.434 335 P HA -0.014 nan 4.420 nan 0.000 0.265 335 P C 0.507 177.836 177.300 0.049 0.000 1.193 335 P CA 0.883 64.016 63.100 0.055 0.000 0.765 335 P CB 0.467 32.208 31.700 0.069 0.000 0.823 336 G N 0.668 109.486 108.800 0.029 0.000 2.194 336 G HA2 -0.155 3.805 3.960 0.000 0.000 0.236 336 G HA3 -0.155 3.805 3.960 0.000 0.000 0.236 336 G C -0.170 174.739 174.900 0.015 0.000 0.987 336 G CA -0.153 44.959 45.100 0.020 0.000 0.635 336 G HN 0.547 nan 8.290 nan 0.000 0.520 337 V N 0.655 120.581 119.914 0.019 0.000 2.656 337 V HA 0.779 4.899 4.120 0.000 0.000 0.307 337 V C 0.905 177.001 176.094 0.003 0.000 1.051 337 V CA -0.312 61.995 62.300 0.011 0.000 0.893 337 V CB 1.814 33.648 31.823 0.019 0.000 0.999 337 V HN 0.853 nan 8.190 nan 0.000 0.426 338 G N 2.402 111.197 108.800 -0.009 0.000 2.354 338 G HA2 0.481 4.441 3.960 0.000 0.000 0.266 338 G HA3 0.481 4.441 3.960 0.000 0.000 0.266 338 G C 0.379 175.263 174.900 -0.027 0.000 1.242 338 G CA 0.217 45.307 45.100 -0.018 0.000 0.923 338 G HN 1.059 nan 8.290 nan 0.000 0.476 339 G N 0.769 109.555 108.800 -0.022 0.000 2.415 339 G HA2 0.619 4.579 3.960 0.000 0.000 0.269 339 G HA3 0.619 4.579 3.960 0.000 0.000 0.269 339 G C 0.384 175.241 174.900 -0.073 0.000 1.209 339 G CA 0.268 45.351 45.100 -0.028 0.000 0.835 339 G HN 1.002 nan 8.290 nan 0.000 0.534 340 A N 1.329 124.069 122.820 -0.134 0.000 2.332 340 A HA 0.574 4.895 4.320 0.000 0.000 0.258 340 A C 0.044 177.485 177.584 -0.238 0.000 1.087 340 A CA -0.369 51.459 52.037 -0.347 0.000 0.802 340 A CB -0.132 18.508 19.000 -0.599 0.000 1.042 340 A HN 1.346 nan 8.150 nan 0.000 0.489 341 Y N -0.593 119.718 120.300 0.019 0.000 3.825 341 Y HA -0.229 4.321 4.550 0.000 0.000 0.221 341 Y C 1.600 177.510 175.900 0.017 0.000 1.195 341 Y CA 1.348 59.459 58.100 0.017 0.000 1.699 341 Y CB -1.880 36.585 38.460 0.007 0.000 1.531 341 Y HN 2.204 nan 8.280 nan 0.000 0.640 342 G N -1.684 107.169 108.800 0.088 0.000 2.162 342 G HA2 -0.031 3.929 3.960 0.000 0.000 0.260 342 G HA3 -0.031 3.929 3.960 0.000 0.000 0.260 342 G C 0.468 175.403 174.900 0.058 0.000 0.976 342 G CA 0.086 45.224 45.100 0.063 0.000 0.655 342 G HN 1.674 nan 8.290 nan 0.000 0.533 343 A N -0.424 122.437 122.820 0.069 0.000 2.492 343 A HA 0.645 4.965 4.320 0.000 0.000 0.254 343 A C 1.128 178.732 177.584 0.033 0.000 1.091 343 A CA 1.353 53.428 52.037 0.064 0.000 0.768 343 A CB 0.300 19.346 19.000 0.077 0.000 1.028 343 A HN 0.495 nan 8.150 nan 0.000 0.498 344 K N 1.224 121.641 120.400 0.027 0.000 2.493 344 K HA 0.098 4.418 4.320 0.000 0.000 0.201 344 K C 0.560 177.150 176.600 -0.017 0.000 1.355 344 K CA -0.095 56.196 56.287 0.007 0.000 0.953 344 K CB 0.207 32.712 32.500 0.009 0.000 1.316 344 K HN 0.697 nan 8.250 nan 0.000 0.522 345 K N 3.395 123.787 120.400 -0.012 0.000 2.472 345 K HA 0.059 4.380 4.320 0.000 0.000 0.280 345 K C -2.595 173.921 176.600 -0.141 0.000 1.028 345 K CA -1.481 54.770 56.287 -0.060 0.000 1.045 345 K CB 0.465 32.955 32.500 -0.018 0.000 0.902 345 K HN -0.232 nan 8.250 nan 0.000 0.478 346 P HA -0.106 nan 4.420 nan 0.000 0.269 346 P C 0.578 177.552 177.300 -0.542 0.000 1.209 346 P CA -0.246 62.541 63.100 -0.523 0.000 0.776 346 P CB 0.222 31.252 31.700 -1.117 0.000 0.876 347 W N 3.838 124.892 121.300 -0.409 0.000 2.325 347 W HA -0.266 4.394 4.660 0.000 0.000 0.299 347 W C 1.172 177.558 176.519 -0.221 0.000 1.215 347 W CA 1.420 58.587 57.345 -0.297 0.000 1.244 347 W CB -1.959 27.428 29.460 -0.121 0.000 1.140 347 W HN 0.438 nan 8.180 nan 0.000 0.523 348 Y N 0.564 120.319 120.300 -0.908 0.000 2.439 348 Y HA 0.050 4.601 4.550 0.000 0.000 0.292 348 Y C 1.730 177.432 175.900 -0.330 0.000 1.130 348 Y CA 1.090 58.699 58.100 -0.819 0.000 1.254 348 Y CB -1.449 36.392 38.460 -1.032 0.000 1.000 348 Y HN -0.151 nan 8.280 nan 0.000 0.554 349 D N 0.931 121.120 120.400 -0.352 0.000 2.213 349 D HA 0.036 4.677 4.640 0.000 0.000 0.205 349 D C 2.212 178.418 176.300 -0.157 0.000 0.961 349 D CA 1.210 55.119 54.000 -0.152 0.000 0.853 349 D CB -0.205 40.494 40.800 -0.168 0.000 0.967 349 D HN 0.466 nan 8.370 nan 0.000 0.496 350 A N 0.797 123.452 122.820 -0.275 0.000 2.121 350 A HA -0.068 4.253 4.320 0.000 0.000 0.218 350 A C 2.180 179.529 177.584 -0.392 0.000 1.154 350 A CA 0.493 52.288 52.037 -0.403 0.000 0.679 350 A CB -0.686 17.823 19.000 -0.819 0.000 0.795 350 A HN 0.217 nan 8.150 nan 0.000 0.458 351 L N -0.879 120.165 121.223 -0.298 0.000 2.353 351 L HA -0.178 4.162 4.340 0.000 0.000 0.220 351 L C 1.365 178.277 176.870 0.070 0.000 1.133 351 L CA 1.257 55.951 54.840 -0.243 0.000 0.798 351 L CB -0.556 41.472 42.059 -0.051 0.000 0.922 351 L HN 0.469 nan 8.230 nan 0.000 0.445 352 N N -1.430 117.295 118.700 0.042 0.000 2.280 352 N HA 0.016 4.756 4.740 0.000 0.000 0.192 352 N C -0.305 175.283 175.510 0.129 0.000 1.109 352 N CA -0.236 52.877 53.050 0.105 0.000 0.855 352 N CB 0.347 38.878 38.487 0.073 0.000 0.974 352 N HN 0.155 nan 8.380 nan 0.000 0.482 353 D N 0.852 121.338 120.400 0.144 0.000 2.372 353 D HA 0.035 4.675 4.640 0.000 0.000 0.243 353 D C -1.201 175.241 176.300 0.237 0.000 1.121 353 D CA -1.865 52.259 54.000 0.206 0.000 0.898 353 D CB 0.934 41.922 40.800 0.312 0.000 1.202 353 D HN 0.015 nan 8.370 nan 0.000 0.428 354 P HA -0.133 nan 4.420 nan 0.000 0.215 354 P C 1.387 178.800 177.300 0.189 0.000 1.157 354 P CA 1.288 64.495 63.100 0.179 0.000 0.868 354 P CB 0.136 31.933 31.700 0.160 0.000 0.788 355 G N -0.600 108.343 108.800 0.239 0.000 2.491 355 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 355 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 355 G C 1.660 176.590 174.900 0.051 0.000 1.180 355 G CA 0.907 46.164 45.100 0.262 0.000 0.774 355 G HN 0.223 nan 8.290 nan 0.000 0.562 356 Y N 1.790 122.004 120.300 -0.143 0.000 2.256 356 Y HA -0.083 4.467 4.550 0.001 0.000 0.288 356 Y C 2.202 177.994 175.900 -0.181 0.000 1.155 356 Y CA 1.818 59.637 58.100 -0.468 0.000 1.203 356 Y CB -0.005 38.393 38.460 -0.103 0.000 0.980 356 Y HN 0.186 nan 8.280 nan 0.000 0.530 357 N N 0.353 119.008 118.700 -0.074 0.000 2.336 357 N HA 0.027 4.767 4.740 0.000 0.000 0.189 357 N C -0.211 175.170 175.510 -0.215 0.000 1.113 357 N CA 0.256 53.209 53.050 -0.163 0.000 0.858 357 N CB 0.308 38.799 38.487 0.007 0.000 0.970 357 N HN 0.544 nan 8.380 nan 0.000 0.471 361 Y N 1.950 122.256 120.300 0.010 0.000 2.373 361 Y HA 0.069 4.620 4.550 0.000 0.000 0.293 361 Y C 2.289 178.313 175.900 0.206 0.000 1.129 361 Y CA 0.792 58.981 58.100 0.149 0.000 1.226 361 Y CB -0.198 38.358 38.460 0.161 0.000 1.000 361 Y HN 0.155 nan 8.280 nan 0.000 0.549 362 L N 0.771 122.113 121.223 0.199 0.000 2.027 362 L HA -0.119 4.221 4.340 0.000 0.000 0.206 362 L C 2.356 179.063 176.870 -0.272 0.000 1.074 362 L CA 1.871 56.687 54.840 -0.039 0.000 0.745 362 L CB -0.716 41.197 42.059 -0.243 0.000 0.898 362 L HN 0.097 nan 8.230 nan 0.000 0.433 363 K N -0.559 119.681 120.400 -0.267 0.000 2.002 363 K HA -0.209 4.112 4.320 0.000 0.000 0.209 363 K C 1.914 178.258 176.600 -0.427 0.000 1.048 363 K CA 1.752 57.749 56.287 -0.483 0.000 0.930 363 K CB -0.166 32.246 32.500 -0.148 0.000 0.714 363 K HN 0.399 nan 8.250 nan 0.000 0.438 364 N N 1.295 119.875 118.700 -0.200 0.000 2.061 364 N HA -0.178 4.563 4.740 0.000 0.000 0.193 364 N C 1.149 176.444 175.510 -0.360 0.000 1.030 364 N CA 0.654 53.599 53.050 -0.175 0.000 0.856 364 N CB -0.728 37.815 38.487 0.092 0.000 1.023 364 N HN 0.156 nan 8.380 nan 0.000 0.424 368 T N 0.057 114.219 114.554 -0.654 0.000 3.067 368 T HA 0.246 4.597 4.350 0.000 0.000 0.257 368 T C 0.148 174.232 174.700 -1.027 0.000 1.105 368 T CA 0.873 62.477 62.100 -0.827 0.000 1.104 368 T CB -0.030 68.270 68.868 -0.947 0.000 0.925 368 T HN -0.066 nan 8.240 nan 0.000 0.498 369 F N 0.504 120.069 119.950 -0.641 0.000 2.556 369 F HA 0.484 5.012 4.527 0.000 0.000 0.327 369 F C -2.435 172.955 175.800 -0.684 0.000 1.059 369 F CA -3.145 54.261 58.000 -0.990 0.000 0.953 369 F CB 0.251 38.300 39.000 -1.584 0.000 1.227 369 F HN -0.345 nan 8.300 nan 0.000 0.478 370 P HA -0.102 nan 4.420 nan 0.000 0.257 370 P C 0.125 177.428 177.300 0.004 0.000 1.162 370 P CA 0.757 63.802 63.100 -0.090 0.000 0.762 370 P CB 0.125 31.868 31.700 0.071 0.000 0.753 371 F N 3.296 123.097 119.950 -0.248 0.000 2.123 371 F HA 0.002 4.530 4.527 0.000 0.000 0.289 371 F C 1.794 177.226 175.800 -0.612 0.000 1.099 371 F CA 1.241 58.928 58.000 -0.523 0.000 1.234 371 F CB -0.266 38.254 39.000 -0.800 0.000 1.034 371 F HN 0.144 nan 8.300 nan 0.000 0.479 372 F N 1.029 121.049 119.950 0.116 0.000 2.456 372 F HA -0.048 4.479 4.527 0.001 0.000 0.298 372 F C 2.259 178.149 175.800 0.150 0.000 1.104 372 F CA 0.766 58.857 58.000 0.152 0.000 1.435 372 F CB -0.728 38.425 39.000 0.255 0.000 1.078 372 F HN 0.091 nan 8.300 nan 0.000 0.546 373 E N 1.261 121.587 120.200 0.210 0.000 2.476 373 E HA -0.039 4.312 4.350 0.000 0.000 0.191 373 E C 0.585 177.205 176.600 0.035 0.000 1.064 373 E CA -0.120 56.362 56.400 0.136 0.000 0.866 373 E CB -0.324 29.438 29.700 0.102 0.000 0.952 373 E HN 0.345 nan 8.360 nan 0.000 0.492 374 R N 1.481 121.976 120.500 -0.010 0.000 2.490 374 R HA 0.288 4.628 4.340 0.000 0.000 0.280 374 R C -0.253 176.074 176.300 0.045 0.000 1.077 374 R CA -0.204 55.842 56.100 -0.091 0.000 1.065 374 R CB 0.911 31.083 30.300 -0.213 0.000 1.003 374 R HN 0.057 nan 8.270 nan 0.000 0.470 375 V N 1.115 120.995 119.914 -0.057 0.000 3.114 375 V HA 0.672 4.792 4.120 0.000 0.000 0.308 375 V C -2.750 173.298 176.094 -0.077 0.000 1.168 375 V CA -2.532 59.753 62.300 -0.025 0.000 1.015 375 V CB 2.023 33.825 31.823 -0.036 0.000 1.050 375 V HN 0.777 nan 8.190 nan 0.000 0.433 376 P HA 0.466 nan 4.420 nan 0.000 0.278 376 P C -1.305 175.954 177.300 -0.069 0.000 1.238 376 P CA 0.405 63.470 63.100 -0.058 0.000 0.794 376 P CB 0.988 32.679 31.700 -0.016 0.000 0.955 377 D N 1.530 121.883 120.400 -0.078 0.000 2.362 377 D HA 0.018 4.658 4.640 0.000 0.000 0.228 377 D C 0.671 176.929 176.300 -0.069 0.000 1.326 377 D CA -0.161 53.795 54.000 -0.073 0.000 0.927 377 D CB 0.650 41.401 40.800 -0.083 0.000 1.501 377 D HN 0.034 nan 8.370 nan 0.000 0.519 378 Q N 0.519 120.272 119.800 -0.077 0.000 2.436 378 Q HA -0.041 4.299 4.340 0.000 0.000 0.209 378 Q C 1.652 177.617 176.000 -0.058 0.000 0.965 378 Q CA 0.766 56.517 55.803 -0.087 0.000 0.910 378 Q CB 0.074 28.733 28.738 -0.132 0.000 0.980 378 Q HN 0.569 nan 8.270 nan 0.000 0.491 379 S N -0.929 114.743 115.700 -0.046 0.000 2.515 379 S HA -0.032 4.438 4.470 0.000 0.000 0.231 379 S C 1.896 176.488 174.600 -0.013 0.000 0.987 379 S CA 0.407 58.589 58.200 -0.030 0.000 0.936 379 S CB -0.226 62.957 63.200 -0.028 0.000 0.766 379 S HN 0.088 nan 8.310 nan 0.000 0.528 380 V N 1.606 121.511 119.914 -0.014 0.000 2.594 380 V HA 0.072 4.193 4.120 0.000 0.000 0.253 380 V C 1.064 177.182 176.094 0.040 0.000 1.069 380 V CA 1.053 63.361 62.300 0.013 0.000 1.082 380 V CB -0.681 31.138 31.823 -0.007 0.000 0.680 380 V HN 0.567 nan 8.190 nan 0.000 0.469 381 I N 0.822 121.403 120.570 0.019 0.000 2.297 381 I HA 0.475 4.645 4.170 0.000 0.000 0.291 381 I C 0.396 176.522 176.117 0.015 0.000 1.033 381 I CA -0.122 61.195 61.300 0.029 0.000 1.253 381 I CB 0.953 38.959 38.000 0.009 0.000 1.396 381 I HN 0.122 nan 8.210 nan 0.000 0.476 382 A N 4.817 127.653 122.820 0.026 0.000 2.248 382 A HA 0.911 5.231 4.320 0.000 0.000 0.316 382 A C 0.621 178.209 177.584 0.007 0.000 1.101 382 A CA 0.248 52.290 52.037 0.007 0.000 0.875 382 A CB 0.578 19.577 19.000 -0.000 0.000 1.207 382 A HN 0.982 nan 8.150 nan 0.000 0.504 383 G N -0.698 108.100 108.800 -0.004 0.000 2.598 383 G HA2 -0.005 3.956 3.960 0.000 0.000 0.244 383 G HA3 -0.005 3.956 3.960 0.000 0.000 0.244 383 G C -0.085 174.813 174.900 -0.003 0.000 1.302 383 G CA 0.480 45.578 45.100 -0.003 0.000 0.903 383 G HN 1.427 nan 8.290 nan 0.000 0.575 384 Q N 0.366 120.167 119.800 0.001 0.000 2.349 384 Q HA 0.539 4.879 4.340 0.000 0.000 0.254 384 Q C 0.275 176.280 176.000 0.008 0.000 0.980 384 Q CA -0.407 55.396 55.803 0.000 0.000 0.924 384 Q CB 0.579 29.318 28.738 0.002 0.000 1.209 384 Q HN 0.723 nan 8.270 nan 0.000 0.445 385 N N 2.042 120.739 118.700 -0.004 0.000 2.467 385 N HA 0.429 5.169 4.740 0.000 0.000 0.262 385 N C -0.193 175.322 175.510 0.009 0.000 1.234 385 N CA 0.360 53.408 53.050 -0.003 0.000 0.952 385 N CB 0.898 39.359 38.487 -0.045 0.000 1.158 385 N HN 0.689 nan 8.380 nan 0.000 0.463 386 G N 0.430 109.251 108.800 0.035 0.000 2.616 386 G HA2 0.274 4.235 3.960 0.000 0.000 0.268 386 G HA3 0.274 4.235 3.960 0.000 0.000 0.268 386 G C -0.515 174.416 174.900 0.051 0.000 1.213 386 G CA -0.326 44.813 45.100 0.065 0.000 0.926 386 G HN 0.644 nan 8.290 nan 0.000 0.523 387 E N -0.476 119.770 120.200 0.076 0.000 2.232 387 E HA 0.464 4.814 4.350 0.000 0.000 0.264 387 E C 0.383 177.064 176.600 0.135 0.000 0.973 387 E CA -0.686 55.756 56.400 0.070 0.000 0.849 387 E CB 1.821 31.539 29.700 0.030 0.000 1.198 387 E HN 0.584 nan 8.360 nan 0.000 0.407 388 R N -0.341 120.251 120.500 0.153 0.000 3.793 388 R HA -0.321 4.019 4.340 0.000 0.000 0.464 388 R C 1.506 178.197 176.300 0.651 0.000 0.241 388 R CA 1.930 58.204 56.100 0.289 0.000 1.464 388 R CB -1.469 28.788 30.300 -0.072 0.000 0.954 388 R HN 0.595 nan 8.270 nan 0.000 0.583 389 Y N 1.092 121.695 120.300 0.505 0.000 2.421 389 Y HA -0.066 4.484 4.550 0.000 0.000 0.292 389 Y C 1.935 178.123 175.900 0.481 0.000 1.136 389 Y CA 1.305 59.722 58.100 0.528 0.000 1.255 389 Y CB -0.307 38.387 38.460 0.389 0.000 0.991 389 Y HN 0.333 nan 8.280 nan 0.000 0.552 390 D N 0.135 120.822 120.400 0.479 0.000 2.349 390 D HA -0.050 4.590 4.640 0.000 0.000 0.224 390 D C 0.774 177.213 176.300 0.233 0.000 1.029 390 D CA 0.224 54.425 54.000 0.335 0.000 0.879 390 D CB -0.095 40.870 40.800 0.276 0.000 0.906 390 D HN 0.204 nan 8.370 nan 0.000 0.528 391 R N 1.359 121.987 120.500 0.213 0.000 2.309 391 R HA 0.322 4.662 4.340 0.000 0.000 0.331 391 R C -0.253 176.017 176.300 -0.050 0.000 1.116 391 R CA -0.317 55.773 56.100 -0.016 0.000 0.970 391 R CB 0.211 30.376 30.300 -0.224 0.000 1.024 391 R HN -0.159 nan 8.270 nan 0.000 0.472 392 A N 5.032 127.846 122.820 -0.009 0.000 2.445 392 A HA 0.246 4.566 4.320 0.000 0.000 0.242 392 A C -0.112 177.424 177.584 -0.080 0.000 1.075 392 A CA -0.233 51.817 52.037 0.021 0.000 0.777 392 A CB 0.372 19.409 19.000 0.063 0.000 1.013 392 A HN 0.865 nan 8.150 nan 0.000 0.493 393 I N 0.441 121.029 120.570 0.030 0.000 2.619 393 I HA 0.677 4.847 4.170 0.000 0.000 0.292 393 I C -0.208 176.063 176.117 0.256 0.000 1.100 393 I CA -0.470 60.831 61.300 0.002 0.000 1.043 393 I CB 1.915 39.845 38.000 -0.116 0.000 1.239 393 I HN 0.813 nan 8.210 nan 0.000 0.420 394 A N 4.327 127.235 122.820 0.147 0.000 2.454 394 A HA 0.846 5.167 4.320 0.000 0.000 0.302 394 A C -0.881 176.678 177.584 -0.042 0.000 1.079 394 A CA -0.502 51.605 52.037 0.117 0.000 0.731 394 A CB 2.109 21.130 19.000 0.034 0.000 1.299 394 A HN 0.615 nan 8.150 nan 0.000 0.413 395 T N -0.060 114.361 114.554 -0.223 0.000 2.883 395 T HA 0.787 5.137 4.350 0.000 0.000 0.301 395 T C -1.104 173.381 174.700 -0.359 0.000 1.158 395 T CA -0.569 61.336 62.100 -0.325 0.000 1.007 395 T CB 1.102 69.651 68.868 -0.531 0.000 1.186 395 T HN 1.314 nan 8.240 nan 0.000 0.499 396 R N 0.917 121.190 120.500 -0.378 0.000 2.692 396 R HA 0.741 5.081 4.340 0.000 0.000 0.269 396 R C -0.091 175.793 176.300 -0.693 0.000 1.030 396 R CA -1.132 54.627 56.100 -0.569 0.000 0.882 396 R CB 0.648 30.715 30.300 -0.387 0.000 1.250 396 R HN 0.770 nan 8.270 nan 0.000 0.465 397 G N 0.181 108.235 108.800 -1.243 0.000 2.849 397 G HA2 0.167 4.128 3.960 0.000 0.000 0.174 397 G HA3 0.167 4.128 3.960 0.000 0.000 0.174 397 G C -0.221 174.424 174.900 -0.424 0.000 1.370 397 G CA -0.648 43.972 45.100 -0.800 0.000 1.040 397 G HN 0.576 nan 8.290 nan 0.000 0.582 398 N N 0.487 119.066 118.700 -0.201 0.000 2.368 398 N HA -0.004 4.736 4.740 0.000 0.000 0.176 398 N C 0.717 176.210 175.510 -0.028 0.000 1.021 398 N CA 1.318 54.323 53.050 -0.075 0.000 0.888 398 N CB 0.317 38.810 38.487 0.010 0.000 0.995 398 N HN 0.593 nan 8.380 nan 0.000 0.437 399 D N -1.313 119.113 120.400 0.044 0.000 2.513 399 D HA 0.027 4.668 4.640 0.000 0.000 0.222 399 D C -0.131 176.315 176.300 0.244 0.000 1.210 399 D CA -0.503 53.593 54.000 0.161 0.000 0.825 399 D CB -0.572 40.394 40.800 0.277 0.000 1.037 399 D HN 0.347 nan 8.370 nan 0.000 0.506 400 Y N -0.545 119.761 120.300 0.011 0.000 2.624 400 Y HA 0.639 5.190 4.550 0.000 0.000 0.334 400 Y C -1.938 173.841 175.900 -0.202 0.000 1.155 400 Y CA -1.720 56.333 58.100 -0.078 0.000 1.046 400 Y CB 0.800 39.219 38.460 -0.067 0.000 1.316 400 Y HN -0.079 nan 8.280 nan 0.000 0.457 404 Y N 4.955 125.400 120.300 0.241 0.000 2.365 404 Y HA 0.661 5.211 4.550 0.000 0.000 0.340 404 Y C 0.141 176.062 175.900 0.034 0.000 1.016 404 Y CA -0.059 58.027 58.100 -0.024 0.000 1.196 404 Y CB 1.043 39.266 38.460 -0.396 0.000 1.167 404 Y HN 0.737 nan 8.280 nan 0.000 0.509 405 N N 5.759 124.110 118.700 -0.581 0.000 2.483 405 N HA 0.040 4.780 4.740 0.000 0.000 0.267 405 N C -0.321 174.630 175.510 -0.932 0.000 0.998 405 N CA -0.365 52.381 53.050 -0.507 0.000 0.918 405 N CB 0.529 38.901 38.487 -0.191 0.000 1.215 405 N HN 0.846 nan 8.380 nan 0.000 0.500 406 Y N 2.811 122.695 120.300 -0.692 0.000 2.314 406 Y HA -0.045 4.505 4.550 0.000 0.000 0.294 406 Y C 2.144 177.829 175.900 -0.359 0.000 1.119 406 Y CA 2.023 59.768 58.100 -0.591 0.000 1.179 406 Y CB 0.204 38.495 38.460 -0.282 0.000 1.025 406 Y HN 0.596 nan 8.280 nan 0.000 0.541 407 T N -4.210 110.227 114.554 -0.195 0.000 3.037 407 T HA 0.314 4.664 4.350 0.000 0.000 0.252 407 T C 1.713 176.395 174.700 -0.030 0.000 1.073 407 T CA 0.644 62.610 62.100 -0.223 0.000 1.091 407 T CB -0.098 68.740 68.868 -0.051 0.000 0.935 407 T HN 0.563 nan 8.240 nan 0.000 0.488 408 G N 1.840 110.710 108.800 0.117 0.000 2.175 408 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 408 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 408 G C 0.166 175.271 174.900 0.342 0.000 0.982 408 G CA 0.022 45.325 45.100 0.337 0.000 0.641 408 G HN 0.843 nan 8.290 nan 0.000 0.527 409 R N 1.455 122.185 120.500 0.383 0.000 2.537 409 R HA 0.291 4.631 4.340 0.000 0.000 0.281 409 R C -1.412 175.003 176.300 0.190 0.000 0.988 409 R CA -0.449 55.803 56.100 0.252 0.000 1.077 409 R CB 0.137 30.603 30.300 0.277 0.000 0.932 409 R HN 0.174 nan 8.270 nan 0.000 0.409 413 V N 1.901 121.923 119.914 0.180 0.000 2.495 413 V HA 0.323 4.444 4.120 0.000 0.000 0.298 413 V C -0.563 175.641 176.094 0.184 0.000 1.031 413 V CA -0.748 61.682 62.300 0.218 0.000 0.871 413 V CB 1.872 33.906 31.823 0.351 0.000 0.988 413 V HN 0.640 nan 8.190 nan 0.000 0.432 414 D N 3.346 123.854 120.400 0.179 0.000 2.428 414 D HA 0.284 4.924 4.640 0.000 0.000 0.221 414 D C 0.493 176.984 176.300 0.319 0.000 1.123 414 D CA -0.361 53.727 54.000 0.148 0.000 0.869 414 D CB 0.821 41.661 40.800 0.066 0.000 1.032 414 D HN 0.317 nan 8.370 nan 0.000 0.506 415 F N 1.400 121.383 119.950 0.055 0.000 2.502 415 F HA -0.099 4.429 4.527 0.000 0.000 0.298 415 F C 2.585 178.412 175.800 0.044 0.000 1.111 415 F CA 0.464 58.506 58.000 0.070 0.000 1.445 415 F CB -0.824 38.272 39.000 0.159 0.000 1.081 415 F HN 0.375 nan 8.300 nan 0.000 0.558 416 S N -0.864 114.961 115.700 0.208 0.000 2.555 416 S HA -0.080 4.390 4.470 0.000 0.000 0.230 416 S C 1.699 176.339 174.600 0.068 0.000 0.978 416 S CA 0.356 58.624 58.200 0.115 0.000 0.934 416 S CB -0.285 62.956 63.200 0.069 0.000 0.766 416 S HN 0.149 nan 8.310 nan 0.000 0.533 417 K N 1.320 121.756 120.400 0.059 0.000 2.432 417 K HA 0.276 4.596 4.320 0.000 0.000 0.196 417 K C 1.060 177.650 176.600 -0.017 0.000 1.038 417 K CA 0.307 56.600 56.287 0.010 0.000 0.986 417 K CB -0.411 32.085 32.500 -0.007 0.000 0.782 417 K HN 0.769 nan 8.250 nan 0.000 0.485 418 I N -2.829 117.738 120.570 -0.005 0.000 3.170 418 I HA 0.342 4.512 4.170 0.000 0.000 0.312 418 I C 0.298 176.428 176.117 0.022 0.000 1.085 418 I CA -1.176 60.110 61.300 -0.023 0.000 0.999 418 I CB 1.856 39.816 38.000 -0.066 0.000 1.233 418 I HN -0.182 nan 8.210 nan 0.000 0.467 419 S N 1.218 116.936 115.700 0.030 0.000 2.624 419 S HA 0.758 5.229 4.470 0.000 0.000 0.263 419 S C 0.290 174.930 174.600 0.068 0.000 1.287 419 S CA 0.157 58.388 58.200 0.051 0.000 0.990 419 S CB 0.750 63.982 63.200 0.054 0.000 0.950 419 S HN 2.153 nan 8.310 nan 0.000 0.561 420 G N -0.587 108.256 108.800 0.072 0.000 3.225 420 G HA2 0.381 4.342 3.960 0.000 0.000 0.686 420 G HA3 0.381 4.342 3.960 0.000 0.000 0.686 420 G C 0.387 175.346 174.900 0.099 0.000 1.105 420 G CA -0.228 44.921 45.100 0.082 0.000 0.831 420 G HN 1.472 nan 8.290 nan 0.000 0.578 421 A N 2.187 125.060 122.820 0.089 0.000 1.930 421 A HA 0.281 4.602 4.320 0.000 0.000 0.217 421 A C 1.375 179.036 177.584 0.128 0.000 1.175 421 A CA 1.961 54.055 52.037 0.095 0.000 0.627 421 A CB 0.027 19.070 19.000 0.071 0.000 0.815 421 A HN 0.683 nan 8.150 nan 0.000 0.443 422 K N -0.020 120.454 120.400 0.125 0.000 2.267 422 K HA 0.498 4.819 4.320 0.000 0.000 0.246 422 K C -1.057 175.645 176.600 0.170 0.000 0.954 422 K CA -0.798 55.582 56.287 0.155 0.000 0.824 422 K CB 1.517 34.083 32.500 0.109 0.000 1.167 422 K HN 0.008 nan 8.250 nan 0.000 0.431 423 K N 1.803 122.343 120.400 0.234 0.000 2.375 423 K HA 0.394 4.714 4.320 0.000 0.000 0.249 423 K C -0.774 175.947 176.600 0.201 0.000 0.942 423 K CA -0.913 55.481 56.287 0.178 0.000 0.806 423 K CB 1.540 34.091 32.500 0.084 0.000 1.227 423 K HN 0.515 nan 8.250 nan 0.000 0.430 424 N N 0.593 119.371 118.700 0.130 0.000 2.443 424 N HA 0.542 5.282 4.740 0.000 0.000 0.295 424 N C -1.042 174.408 175.510 -0.099 0.000 1.076 424 N CA -0.361 52.700 53.050 0.019 0.000 0.919 424 N CB 1.983 40.447 38.487 -0.038 0.000 1.176 424 N HN 0.635 nan 8.380 nan 0.000 0.487 425 A N 1.884 124.525 122.820 -0.298 0.000 2.386 425 A HA 0.786 5.106 4.320 0.000 0.000 0.311 425 A C -1.321 176.013 177.584 -0.417 0.000 1.068 425 A CA -0.724 51.155 52.037 -0.264 0.000 0.743 425 A CB 1.713 20.506 19.000 -0.345 0.000 1.258 425 A HN 0.601 nan 8.150 nan 0.000 0.429 426 W N 0.307 121.513 121.300 -0.157 0.000 3.031 426 W HA 0.471 5.131 4.660 0.000 0.000 0.337 426 W C -1.523 174.930 176.519 -0.109 0.000 1.187 426 W CA -0.776 56.550 57.345 -0.033 0.000 1.166 426 W CB 1.762 31.317 29.460 0.159 0.000 1.437 426 W HN 0.773 nan 8.180 nan 0.000 0.551 427 W N 1.528 123.066 121.300 0.397 0.000 2.478 427 W HA 0.336 4.997 4.660 0.001 0.000 0.318 427 W C -0.933 175.792 176.519 0.343 0.000 1.062 427 W CA -0.834 56.688 57.345 0.296 0.000 1.210 427 W CB 1.192 30.821 29.460 0.281 0.000 1.325 427 W HN 0.069 nan 8.180 nan 0.000 0.496 428 Y N 3.220 123.776 120.300 0.426 0.000 2.326 428 Y HA 0.373 4.923 4.550 0.001 0.000 0.331 428 Y C 0.187 176.173 175.900 0.143 0.000 0.962 428 Y CA -1.136 57.110 58.100 0.243 0.000 1.167 428 Y CB 1.093 39.676 38.460 0.205 0.000 1.148 428 Y HN 0.332 nan 8.280 nan 0.000 0.463 429 T N 1.188 115.589 114.554 -0.255 0.000 2.728 429 T HA 0.159 4.509 4.350 0.000 0.000 0.296 429 T C 1.172 175.551 174.700 -0.536 0.000 0.940 429 T CA -0.030 61.888 62.100 -0.304 0.000 1.013 429 T CB 1.002 69.754 68.868 -0.194 0.000 0.912 429 T HN 0.769 nan 8.240 nan 0.000 0.484 430 T N 0.521 114.864 114.554 -0.352 0.000 2.962 430 T HA -0.125 4.225 4.350 0.000 0.000 0.270 430 T C 1.547 176.184 174.700 -0.105 0.000 1.088 430 T CA 0.661 62.615 62.100 -0.242 0.000 1.127 430 T CB -0.381 68.349 68.868 -0.230 0.000 0.883 430 T HN 0.786 nan 8.240 nan 0.000 0.493 431 K N 1.586 121.912 120.400 -0.123 0.000 2.366 431 K HA 0.013 4.333 4.320 0.000 0.000 0.198 431 K C 1.029 177.551 176.600 -0.129 0.000 1.044 431 K CA 1.296 57.578 56.287 -0.009 0.000 0.973 431 K CB 0.033 32.546 32.500 0.021 0.000 0.767 431 K HN 0.539 nan 8.250 nan 0.000 0.475 432 D N -1.759 118.347 120.400 -0.490 0.000 2.516 432 D HA 0.121 4.761 4.640 0.000 0.000 0.241 432 D C 0.982 176.577 176.300 -1.175 0.000 1.246 432 D CA 0.222 53.820 54.000 -0.670 0.000 0.808 432 D CB 0.294 40.930 40.800 -0.274 0.000 1.147 432 D HN 0.207 nan 8.370 nan 0.000 0.527 433 G N 0.746 108.758 108.800 -1.314 0.000 2.155 433 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 433 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 433 G C 0.070 174.751 174.900 -0.366 0.000 0.983 433 G CA 0.372 44.939 45.100 -0.889 0.000 0.676 433 G HN 0.435 nan 8.290 nan 0.000 0.528 434 K N -0.605 119.585 120.400 -0.350 0.000 2.218 434 K HA 0.597 4.917 4.320 0.000 0.000 0.276 434 K C -0.358 176.295 176.600 0.089 0.000 1.022 434 K CA -0.667 55.587 56.287 -0.055 0.000 0.946 434 K CB 1.321 33.805 32.500 -0.026 0.000 1.000 434 K HN 0.097 nan 8.250 nan 0.000 0.468 435 L N 2.202 123.576 121.223 0.251 0.000 2.341 435 L HA 0.294 4.634 4.340 0.000 0.000 0.278 435 L C -0.958 176.166 176.870 0.422 0.000 1.005 435 L CA -0.064 55.000 54.840 0.373 0.000 0.818 435 L CB 1.669 43.906 42.059 0.298 0.000 1.259 435 L HN 0.651 nan 8.230 nan 0.000 0.418 436 E N 3.449 123.961 120.200 0.521 0.000 2.216 436 E HA 0.177 4.528 4.350 0.000 0.000 0.260 436 E C -1.764 175.162 176.600 0.542 0.000 0.880 436 E CA -0.778 55.928 56.400 0.509 0.000 0.765 436 E CB 1.107 31.082 29.700 0.457 0.000 1.174 436 E HN 0.540 nan 8.360 nan 0.000 0.417 437 Y N 5.452 125.930 120.300 0.296 0.000 2.442 437 Y HA 0.127 4.677 4.550 0.001 0.000 0.330 437 Y C 0.499 176.368 175.900 -0.051 0.000 1.129 437 Y CA 0.338 58.389 58.100 -0.082 0.000 1.365 437 Y CB 0.539 38.896 38.460 -0.172 0.000 1.233 437 Y HN 0.624 nan 8.280 nan 0.000 0.529 438 I N 3.840 123.962 120.570 -0.746 0.000 2.512 438 I HA 0.285 4.455 4.170 0.000 0.000 0.247 438 I C 1.240 176.928 176.117 -0.716 0.000 1.094 438 I CA 0.867 61.892 61.300 -0.459 0.000 1.427 438 I CB -0.190 37.678 38.000 -0.220 0.000 1.149 438 I HN 0.805 nan 8.210 nan 0.000 0.438 439 G N 0.603 108.641 108.800 -1.271 0.000 2.362 439 G HA2 0.029 3.990 3.960 0.000 0.000 0.288 439 G HA3 0.029 3.990 3.960 0.000 0.000 0.288 439 G C -1.622 172.992 174.900 -0.476 0.000 1.305 439 G CA -0.737 43.809 45.100 -0.923 0.000 0.910 439 G HN 0.092 nan 8.290 nan 0.000 0.518 440 E N -0.866 119.114 120.200 -0.365 0.000 2.242 440 E HA 0.721 5.071 4.350 0.000 0.000 0.275 440 E C -1.187 175.146 176.600 -0.445 0.000 1.002 440 E CA -0.633 55.674 56.400 -0.154 0.000 0.841 440 E CB 0.978 30.647 29.700 -0.052 0.000 1.109 440 E HN 0.295 nan 8.360 nan 0.000 0.394 441 F N 1.315 121.263 119.950 -0.003 0.000 2.613 441 F HA 0.215 4.742 4.527 0.000 0.000 0.314 441 F C -0.029 175.830 175.800 0.098 0.000 1.075 441 F CA -0.980 56.990 58.000 -0.050 0.000 0.945 441 F CB 1.281 40.161 39.000 -0.199 0.000 1.310 441 F HN 0.461 nan 8.300 nan 0.000 0.467 442 D N -0.661 119.930 120.400 0.319 0.000 2.411 442 D HA 0.098 4.738 4.640 0.000 0.000 0.251 442 D C -0.077 176.490 176.300 0.443 0.000 1.201 442 D CA -0.394 53.787 54.000 0.302 0.000 0.996 442 D CB 0.418 41.337 40.800 0.199 0.000 1.101 442 D HN 0.364 nan 8.370 nan 0.000 0.504 443 N N -0.860 118.011 118.700 0.285 0.000 2.623 443 N HA 0.240 4.980 4.740 0.000 0.000 0.263 443 N C -0.192 175.405 175.510 0.145 0.000 1.218 443 N CA -0.228 52.985 53.050 0.272 0.000 0.949 443 N CB -0.300 38.297 38.487 0.185 0.000 1.270 443 N HN 0.504 nan 8.380 nan 0.000 0.507 444 G N -1.374 107.436 108.800 0.016 0.000 3.119 444 G HA2 0.456 4.416 3.960 0.000 0.000 0.206 444 G HA3 0.456 4.416 3.960 0.000 0.000 0.206 444 G C -1.025 173.587 174.900 -0.479 0.000 1.313 444 G CA -0.407 44.555 45.100 -0.230 0.000 1.010 444 G HN 0.047 nan 8.290 nan 0.000 0.578 445 V N 1.546 121.163 119.914 -0.494 0.000 2.432 445 V HA 0.367 4.487 4.120 0.000 0.000 0.275 445 V C -0.519 175.169 176.094 -0.677 0.000 1.043 445 V CA -0.361 61.679 62.300 -0.433 0.000 0.925 445 V CB 0.686 32.383 31.823 -0.209 0.000 0.985 445 V HN 0.561 nan 8.190 nan 0.000 0.466 446 H N 3.568 122.430 119.070 -0.346 0.000 2.622 446 H HA 0.462 5.019 4.556 0.000 0.000 0.363 446 H C -0.480 174.668 175.328 -0.300 0.000 1.151 446 H CA -0.865 54.938 56.048 -0.409 0.000 1.184 446 H CB 2.449 31.791 29.762 -0.700 0.000 1.643 446 H HN 0.505 nan 8.280 nan 0.000 0.531 447 K N 2.348 122.589 120.400 -0.264 0.000 2.156 447 K HA 0.409 4.729 4.320 0.000 0.000 0.271 447 K C -1.380 174.973 176.600 -0.412 0.000 0.995 447 K CA -0.293 55.890 56.287 -0.173 0.000 0.890 447 K CB 0.621 33.058 32.500 -0.104 0.000 1.073 447 K HN 0.261 nan 8.250 nan 0.000 0.454 448 F N 1.535 121.550 119.950 0.109 0.000 2.576 448 F HA 0.333 4.860 4.527 0.000 0.000 0.313 448 F C -0.484 175.489 175.800 0.288 0.000 1.078 448 F CA -0.617 57.511 58.000 0.213 0.000 0.921 448 F CB 2.458 41.587 39.000 0.214 0.000 1.232 448 F HN 0.440 nan 8.300 nan 0.000 0.459 449 Q N 2.539 122.669 119.800 0.549 0.000 2.371 449 Q HA 0.134 4.474 4.340 0.000 0.000 0.244 449 Q C -1.586 174.533 176.000 0.198 0.000 0.882 449 Q CA -0.555 55.442 55.803 0.323 0.000 0.866 449 Q CB 1.197 30.034 28.738 0.165 0.000 1.399 449 Q HN 0.850 nan 8.270 nan 0.000 0.432 450 H N 2.743 121.637 119.070 -0.293 0.000 2.790 450 H HA 0.011 4.567 4.556 0.000 0.000 0.358 450 H C -0.803 174.241 175.328 -0.474 0.000 1.103 450 H CA 0.651 56.151 56.048 -0.914 0.000 1.426 450 H CB 1.247 29.832 29.762 -1.963 0.000 1.424 450 H HN 0.709 nan 8.280 nan 0.000 0.599 451 D N 2.906 122.743 120.400 -0.938 0.000 2.508 451 D HA 0.110 4.750 4.640 0.000 0.000 0.224 451 D C -0.969 175.032 176.300 -0.499 0.000 1.171 451 D CA -0.040 53.634 54.000 -0.543 0.000 1.006 451 D CB -0.377 40.178 40.800 -0.408 0.000 1.073 451 D HN 0.557 nan 8.370 nan 0.000 0.513 452 S N 0.478 116.037 115.700 -0.235 0.000 2.611 452 S HA 0.675 5.145 4.470 0.000 0.000 0.268 452 S C 0.275 174.863 174.600 -0.019 0.000 1.156 452 S CA -0.919 57.231 58.200 -0.083 0.000 0.817 452 S CB 0.679 63.909 63.200 0.050 0.000 1.122 452 S HN 0.311 nan 8.310 nan 0.000 0.466 453 G N 0.337 109.129 108.800 -0.014 0.000 2.353 453 G HA2 0.332 4.292 3.960 0.000 0.000 0.239 453 G HA3 0.332 4.292 3.960 0.000 0.000 0.239 453 G C -0.566 174.357 174.900 0.039 0.000 1.295 453 G CA -0.086 45.019 45.100 0.008 0.000 0.884 453 G HN 0.776 nan 8.290 nan 0.000 0.537 454 Y N 2.560 122.839 120.300 -0.034 0.000 2.442 454 Y HA 0.292 4.843 4.550 0.000 0.000 0.330 454 Y C 1.151 177.026 175.900 -0.040 0.000 1.129 454 Y CA 0.456 58.543 58.100 -0.022 0.000 1.365 454 Y CB 0.875 39.336 38.460 0.002 0.000 1.233 454 Y HN 0.866 nan 8.280 nan 0.000 0.529 455 S N 3.142 118.389 115.700 -0.754 0.000 3.631 455 S HA -0.215 4.256 4.470 0.000 0.000 0.366 455 S C 0.524 174.881 174.600 -0.405 0.000 0.993 455 S CA 0.935 58.725 58.200 -0.682 0.000 1.167 455 S CB -1.699 60.997 63.200 -0.841 0.000 0.909 455 S HN 1.159 nan 8.310 nan 0.000 0.478 456 S N -0.050 115.430 115.700 -0.367 0.000 2.629 456 S HA 0.525 4.995 4.470 0.000 0.000 0.236 456 S C 1.414 175.792 174.600 -0.370 0.000 1.010 456 S CA 0.541 58.567 58.200 -0.290 0.000 0.981 456 S CB 0.588 63.687 63.200 -0.167 0.000 0.919 456 S HN 2.198 nan 8.310 nan 0.000 0.514 457 G N 2.198 110.671 108.800 -0.545 0.000 2.176 457 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 457 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 457 G C -0.077 174.646 174.900 -0.295 0.000 1.024 457 G CA 0.036 44.831 45.100 -0.508 0.000 0.755 457 G HN 0.533 nan 8.290 nan 0.000 0.507 458 N N 1.914 120.428 118.700 -0.311 0.000 3.025 458 N HA 0.161 4.901 4.740 0.000 0.000 0.315 458 N C 0.101 175.483 175.510 -0.214 0.000 1.511 458 N CA 0.066 53.008 53.050 -0.181 0.000 1.097 458 N CB 0.438 38.870 38.487 -0.093 0.000 1.395 458 N HN 0.704 nan 8.380 nan 0.000 0.511 459 D N 0.856 121.039 120.400 -0.361 0.000 2.400 459 D HA -0.038 4.602 4.640 0.000 0.000 0.238 459 D C 0.300 176.348 176.300 -0.421 0.000 1.157 459 D CA 0.741 54.411 54.000 -0.550 0.000 0.889 459 D CB 0.750 41.322 40.800 -0.381 0.000 1.199 459 D HN 0.396 nan 8.370 nan 0.000 0.436 460 H N -2.618 116.195 119.070 -0.428 0.000 3.016 460 H HA 0.557 5.113 4.556 0.000 0.000 0.362 460 H C -1.393 173.912 175.328 -0.038 0.000 1.233 460 H CA -1.184 54.694 56.048 -0.283 0.000 1.124 460 H CB 0.826 30.244 29.762 -0.575 0.000 1.850 460 H HN 0.207 nan 8.280 nan 0.000 0.549 461 V N 2.426 122.540 119.914 0.334 0.000 2.448 461 V HA 0.122 4.242 4.120 0.000 0.000 0.295 461 V C -0.146 176.232 176.094 0.473 0.000 1.025 461 V CA -0.809 61.737 62.300 0.410 0.000 0.859 461 V CB 1.673 33.775 31.823 0.465 0.000 0.988 461 V HN 0.576 nan 8.190 nan 0.000 0.431 462 L N 7.202 128.627 121.223 0.336 0.000 2.325 462 L HA 0.495 4.835 4.340 0.000 0.000 0.284 462 L C -0.313 176.532 176.870 -0.041 0.000 1.089 462 L CA 0.629 55.448 54.840 -0.035 0.000 0.836 462 L CB 0.203 42.069 42.059 -0.321 0.000 1.184 462 L HN 0.506 nan 8.230 nan 0.000 0.444 463 I N 6.069 126.634 120.570 -0.009 0.000 2.321 463 I HA 0.356 4.526 4.170 0.000 0.000 0.291 463 I C -0.670 175.462 176.117 0.026 0.000 0.998 463 I CA -0.643 60.659 61.300 0.003 0.000 1.227 463 I CB 1.415 39.465 38.000 0.083 0.000 1.368 463 I HN 0.265 nan 8.210 nan 0.000 0.466 464 V N 7.426 127.274 119.914 -0.110 0.000 2.487 464 V HA 0.513 4.633 4.120 0.000 0.000 0.298 464 V C -0.165 175.907 176.094 -0.036 0.000 1.028 464 V CA -0.608 61.558 62.300 -0.224 0.000 0.860 464 V CB 2.139 33.519 31.823 -0.738 0.000 0.991 464 V HN 0.420 nan 8.190 nan 0.000 0.427 465 V N 2.547 122.553 119.914 0.153 0.000 2.876 465 V HA 0.432 4.553 4.120 0.000 0.000 0.312 465 V C -0.322 175.879 176.094 0.179 0.000 1.085 465 V CA -0.840 61.619 62.300 0.265 0.000 0.945 465 V CB 2.262 34.368 31.823 0.470 0.000 1.017 465 V HN 0.911 nan 8.190 nan 0.000 0.428 466 D N 2.323 122.821 120.400 0.165 0.000 2.472 466 D HA -0.044 4.597 4.640 0.000 0.000 0.248 466 D C 1.496 177.866 176.300 0.116 0.000 1.174 466 D CA 0.889 54.961 54.000 0.120 0.000 0.883 466 D CB 1.520 42.390 40.800 0.117 0.000 1.149 466 D HN 0.765 nan 8.370 nan 0.000 0.488 467 S N 2.100 117.864 115.700 0.107 0.000 2.440 467 S HA -0.230 4.240 4.470 0.000 0.000 0.240 467 S C 1.699 176.333 174.600 0.056 0.000 1.014 467 S CA 1.362 59.620 58.200 0.096 0.000 0.980 467 S CB -0.339 62.913 63.200 0.087 0.000 0.775 467 S HN 0.465 nan 8.310 nan 0.000 0.499 468 S N 0.348 116.071 115.700 0.037 0.000 2.603 468 S HA 0.249 4.720 4.470 0.000 0.000 0.220 468 S C 0.432 175.004 174.600 -0.048 0.000 0.967 468 S CA -0.421 57.781 58.200 0.004 0.000 0.920 468 S CB -0.125 63.083 63.200 0.013 0.000 0.773 468 S HN 0.297 nan 8.310 nan 0.000 0.529 469 K N 2.635 122.987 120.400 -0.079 0.000 2.156 469 K HA 0.338 4.658 4.320 0.000 0.000 0.254 469 K C -0.944 175.483 176.600 -0.289 0.000 0.950 469 K CA -0.401 55.716 56.287 -0.283 0.000 0.849 469 K CB 1.215 33.467 32.500 -0.415 0.000 1.100 469 K HN 0.319 nan 8.250 nan 0.000 0.434 470 D N 0.875 121.017 120.400 -0.429 0.000 2.963 470 D HA 0.056 4.697 4.640 0.000 0.000 0.361 470 D C 0.074 176.190 176.300 -0.306 0.000 1.317 470 D CA -0.399 53.447 54.000 -0.258 0.000 0.832 470 D CB -0.226 40.485 40.800 -0.148 0.000 1.135 470 D HN 0.260 nan 8.370 nan 0.000 0.476 471 Y N 0.019 120.214 120.300 -0.174 0.000 2.293 471 Y HA 0.078 4.628 4.550 0.000 0.000 0.291 471 Y C 1.135 176.725 175.900 -0.516 0.000 1.137 471 Y CA 0.326 58.189 58.100 -0.396 0.000 1.202 471 Y CB 0.162 38.273 38.460 -0.580 0.000 0.990 471 Y HN 0.034 nan 8.280 nan 0.000 0.537 472 V N 1.499 121.201 119.914 -0.354 0.000 2.638 472 V HA 0.272 4.393 4.120 0.000 0.000 0.306 472 V C -0.399 175.514 176.094 -0.302 0.000 1.052 472 V CA -1.621 60.364 62.300 -0.526 0.000 0.885 472 V CB 2.006 33.224 31.823 -1.009 0.000 0.999 472 V HN -0.124 nan 8.190 nan 0.000 0.424 473 K N 3.223 123.525 120.400 -0.164 0.000 2.185 473 K HA 0.367 4.687 4.320 0.000 0.000 0.271 473 K C 0.955 177.656 176.600 0.169 0.000 1.013 473 K CA -0.332 55.953 56.287 -0.003 0.000 0.943 473 K CB 1.234 33.694 32.500 -0.067 0.000 0.998 473 K HN 0.525 nan 8.250 nan 0.000 0.468 474 K N 0.643 121.084 120.400 0.069 0.000 2.147 474 K HA -0.169 4.151 4.320 0.000 0.000 0.205 474 K C 0.945 177.402 176.600 -0.238 0.000 1.049 474 K CA 1.360 57.466 56.287 -0.302 0.000 0.936 474 K CB 0.110 32.159 32.500 -0.751 0.000 0.722 474 K HN 0.453 nan 8.250 nan 0.000 0.446 475 D N 0.359 120.636 120.400 -0.204 0.000 2.340 475 D HA -0.035 4.606 4.640 0.000 0.000 0.220 475 D C -0.535 175.435 176.300 -0.550 0.000 1.039 475 D CA -0.142 53.675 54.000 -0.306 0.000 0.866 475 D CB -0.113 40.603 40.800 -0.140 0.000 0.913 475 D HN 0.050 nan 8.370 nan 0.000 0.523 476 C N 0.683 119.797 119.300 -0.310 0.000 2.585 476 C HA 0.165 4.626 4.460 0.000 0.000 0.406 476 C C 1.035 175.844 174.990 -0.301 0.000 1.312 476 C CA -0.338 58.535 59.018 -0.242 0.000 1.924 476 C CB -1.200 26.468 27.740 -0.119 0.000 2.578 476 C HN 0.341 nan 8.230 nan 0.000 0.580 477 Y N 2.661 123.036 120.300 0.126 0.000 2.467 477 Y HA 0.224 4.775 4.550 0.000 0.000 0.250 477 Y C 1.014 176.990 175.900 0.126 0.000 1.155 477 Y CA -0.208 57.977 58.100 0.142 0.000 1.249 477 Y CB 0.041 38.564 38.460 0.106 0.000 1.146 477 Y HN 0.801 nan 8.280 nan 0.000 0.524 478 Q N -0.807 119.115 119.800 0.204 0.000 2.594 478 Q HA 0.383 4.723 4.340 0.000 0.000 0.278 478 Q C -1.715 174.372 176.000 0.146 0.000 0.961 478 Q CA -0.809 55.101 55.803 0.179 0.000 0.844 478 Q CB 0.931 29.757 28.738 0.148 0.000 1.475 478 Q HN 0.127 nan 8.270 nan 0.000 0.389 479 I N 2.761 123.458 120.570 0.212 0.000 2.337 479 I HA 0.195 4.365 4.170 0.000 0.000 0.291 479 I C -0.237 175.988 176.117 0.180 0.000 1.046 479 I CA -0.439 60.956 61.300 0.158 0.000 1.324 479 I CB 0.568 38.649 38.000 0.134 0.000 1.409 479 I HN 0.584 nan 8.210 nan 0.000 0.494 480 D N 4.495 124.963 120.400 0.113 0.000 2.371 480 D HA 0.075 4.716 4.640 0.000 0.000 0.242 480 D C 0.240 176.589 176.300 0.080 0.000 1.218 480 D CA 0.064 54.098 54.000 0.057 0.000 0.945 480 D CB 0.664 41.433 40.800 -0.052 0.000 1.137 480 D HN 0.374 nan 8.370 nan 0.000 0.464 481 T N 1.210 115.769 114.554 0.008 0.000 2.817 481 T HA 0.063 4.414 4.350 0.000 0.000 0.295 481 T C -0.154 174.481 174.700 -0.109 0.000 0.958 481 T CA 0.167 62.263 62.100 -0.007 0.000 1.157 481 T CB -0.243 68.596 68.868 -0.049 0.000 0.898 481 T HN 0.169 nan 8.240 nan 0.000 0.536 482 H N 2.302 121.291 119.070 -0.134 0.000 2.556 482 H HA 0.271 4.827 4.556 0.000 0.000 0.310 482 H C 0.789 175.986 175.328 -0.218 0.000 1.057 482 H CA -0.775 55.164 56.048 -0.182 0.000 1.264 482 H CB 0.609 30.254 29.762 -0.195 0.000 1.404 482 H HN 0.697 nan 8.280 nan 0.000 0.462 483 E N 0.000 120.066 120.200 -0.223 0.000 2.725 483 E HA 0.000 4.350 4.350 0.000 0.000 0.291 483 E CA 0.000 56.205 56.400 -0.325 0.000 0.976 483 E CB 0.000 29.417 29.700 -0.472 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440