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 3ehe_1_B DATA FIRST_RESID 3 DATA SEQUENCE LIVVTGGAGF IGSHVVDKLS ESNEIVVIDN LSSGNEEFVN EAARLVKADL DATA SEQUENCE AADDIKDYLK GAEEVWHIAA NPDVRXGAEN PDEIYRNNVL ATYRLLEAMR DATA SEQUENCE KAGVSRIVFT STSTVYGEAK VIPTPEDYPT HPISLYGASK LACEALIESY DATA SEQUENCE CHTFDMQAWI YRFANVIGRR STHGVIYDFI MKLKRNPEEL EILGNGEQNK DATA SEQUENCE SYIYISDCVD AMLFGLRGDE RVNIFNIGSE DQIKVKRIAE IVCEELGLSP DATA SEQUENCE RFRFTXXXXX XXXXXXXMLL SIEKLKRLGW KPRYNSEEAV RMAVRDLVED DATA SEQUENCE LDE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.900 176.870 0.050 0.000 1.165 3 L CA 0.000 54.859 54.840 0.032 0.000 0.813 3 L CB 0.000 42.080 42.059 0.035 0.000 0.961 4 I N 4.881 125.476 120.570 0.042 0.000 2.545 4 I HA 0.635 4.804 4.170 -0.001 0.000 0.292 4 I C -0.638 175.519 176.117 0.066 0.000 1.040 4 I CA -1.192 60.152 61.300 0.073 0.000 1.068 4 I CB 2.324 40.353 38.000 0.049 0.000 1.251 4 I HN 0.230 nan 8.210 nan 0.000 0.424 5 V N 6.337 126.321 119.914 0.118 0.000 2.398 5 V HA 0.383 4.502 4.120 -0.001 0.000 0.286 5 V C -0.198 175.989 176.094 0.155 0.000 1.026 5 V CA -0.624 61.741 62.300 0.108 0.000 0.868 5 V CB 1.899 33.788 31.823 0.110 0.000 0.982 5 V HN 0.407 nan 8.190 nan 0.000 0.443 6 V N 4.252 124.231 119.914 0.109 0.000 2.349 6 V HA 0.344 4.463 4.120 -0.001 0.000 0.284 6 V C 0.457 176.636 176.094 0.142 0.000 1.014 6 V CA -0.562 61.829 62.300 0.151 0.000 0.826 6 V CB 1.757 33.609 31.823 0.049 0.000 1.009 6 V HN 1.020 nan 8.190 nan 0.000 0.431 7 T N 0.953 115.631 114.554 0.206 0.000 2.907 7 T HA 0.511 4.860 4.350 -0.001 0.000 0.298 7 T C 1.177 175.985 174.700 0.181 0.000 1.017 7 T CA 0.525 62.741 62.100 0.193 0.000 1.118 7 T CB 1.318 70.366 68.868 0.300 0.000 0.948 7 T HN 1.881 nan 8.240 nan 0.000 0.531 8 G N 1.606 110.484 108.800 0.130 0.000 2.160 8 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.251 8 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.251 8 G C 0.952 175.914 174.900 0.103 0.000 1.008 8 G CA 0.188 45.355 45.100 0.112 0.000 0.724 8 G HN 1.469 nan 8.290 nan 0.000 0.514 9 G N -0.396 108.454 108.800 0.083 0.000 2.625 9 G HA2 0.337 4.296 3.960 -0.001 0.000 0.214 9 G HA3 0.337 4.296 3.960 -0.001 0.000 0.214 9 G C 1.427 176.374 174.900 0.078 0.000 1.132 9 G CA 1.585 46.722 45.100 0.063 0.000 0.782 9 G HN 1.563 nan 8.290 nan 0.000 0.538 10 A N -0.186 122.687 122.820 0.089 0.000 2.308 10 A HA 0.615 4.934 4.320 -0.001 0.000 0.217 10 A C 1.438 179.149 177.584 0.211 0.000 1.216 10 A CA 0.644 52.747 52.037 0.110 0.000 0.864 10 A CB 0.091 19.108 19.000 0.028 0.000 0.902 10 A HN 0.449 nan 8.150 nan 0.000 0.499 11 G N -1.891 107.041 108.800 0.219 0.000 2.568 11 G HA2 0.388 4.347 3.960 -0.001 0.000 0.293 11 G HA3 0.388 4.347 3.960 -0.001 0.000 0.293 11 G C 0.604 175.736 174.900 0.385 0.000 1.347 11 G CA -0.171 45.110 45.100 0.302 0.000 1.039 11 G HN 0.103 nan 8.290 nan 0.000 0.523 12 F N 0.093 120.176 119.950 0.221 0.000 1.988 12 F HA -0.103 4.423 4.527 -0.001 0.000 0.296 12 F C 2.517 178.411 175.800 0.158 0.000 1.178 12 F CA 1.695 59.793 58.000 0.164 0.000 1.174 12 F CB -0.654 38.440 39.000 0.156 0.000 0.963 12 F HN 0.219 nan 8.300 nan 0.000 0.489 13 I N 0.434 120.798 120.570 -0.344 0.000 2.179 13 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 13 I C 2.755 178.795 176.117 -0.128 0.000 1.088 13 I CA 1.436 62.457 61.300 -0.464 0.000 1.357 13 I CB -1.489 36.343 38.000 -0.281 0.000 1.051 13 I HN 0.403 nan 8.210 nan 0.000 0.409 14 G N 0.965 109.770 108.800 0.008 0.000 2.469 14 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.219 14 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.219 14 G C 1.816 176.725 174.900 0.016 0.000 1.150 14 G CA 1.294 46.420 45.100 0.043 0.000 0.763 14 G HN 0.524 nan 8.290 nan 0.000 0.561 15 S N 0.347 116.077 115.700 0.049 0.000 2.368 15 S HA -0.169 4.301 4.470 -0.001 0.000 0.225 15 S C 2.045 176.577 174.600 -0.113 0.000 1.030 15 S CA 1.701 59.896 58.200 -0.008 0.000 0.999 15 S CB -0.708 62.505 63.200 0.021 0.000 0.844 15 S HN 0.523 nan 8.310 nan 0.000 0.459 16 H N 1.023 119.993 119.070 -0.167 0.000 2.387 16 H HA 0.076 4.631 4.556 -0.001 0.000 0.299 16 H C 2.196 177.401 175.328 -0.205 0.000 1.090 16 H CA 1.500 57.428 56.048 -0.199 0.000 1.332 16 H CB -0.522 29.071 29.762 -0.282 0.000 1.386 16 H HN 0.237 nan 8.280 nan 0.000 0.516 17 V N -0.161 119.692 119.914 -0.101 0.000 2.295 17 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 17 V C 2.374 178.293 176.094 -0.292 0.000 1.049 17 V CA 1.607 63.758 62.300 -0.250 0.000 1.024 17 V CB -0.580 31.084 31.823 -0.264 0.000 0.648 17 V HN 0.268 nan 8.190 nan 0.000 0.447 18 V N 0.232 120.023 119.914 -0.205 0.000 2.287 18 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 18 V C 2.330 178.329 176.094 -0.159 0.000 1.053 18 V CA 2.289 64.481 62.300 -0.179 0.000 1.027 18 V CB -0.785 30.975 31.823 -0.106 0.000 0.646 18 V HN 0.568 nan 8.190 nan 0.000 0.447 19 D N -0.109 120.204 120.400 -0.144 0.000 2.106 19 D HA -0.228 4.411 4.640 -0.001 0.000 0.191 19 D C 2.171 178.399 176.300 -0.120 0.000 0.997 19 D CA 1.843 55.766 54.000 -0.128 0.000 0.834 19 D CB -0.193 40.518 40.800 -0.148 0.000 0.956 19 D HN 0.384 nan 8.370 nan 0.000 0.448 20 K N 0.429 120.748 120.400 -0.136 0.000 2.026 20 K HA -0.028 4.291 4.320 -0.001 0.000 0.208 20 K C 2.282 178.788 176.600 -0.157 0.000 1.048 20 K CA 0.703 56.913 56.287 -0.129 0.000 0.929 20 K CB -0.228 32.192 32.500 -0.134 0.000 0.713 20 K HN 0.069 nan 8.250 nan 0.000 0.439 21 L N 0.752 121.833 121.223 -0.235 0.000 2.141 21 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 21 L C 2.351 179.127 176.870 -0.157 0.000 1.094 21 L CA 1.275 55.970 54.840 -0.242 0.000 0.763 21 L CB -0.636 41.187 42.059 -0.394 0.000 0.908 21 L HN 0.327 nan 8.230 nan 0.000 0.437 22 S N -0.861 114.757 115.700 -0.136 0.000 2.442 22 S HA -0.155 4.315 4.470 -0.001 0.000 0.236 22 S C 1.677 176.236 174.600 -0.070 0.000 1.007 22 S CA 0.730 58.875 58.200 -0.093 0.000 0.965 22 S CB -0.287 62.864 63.200 -0.081 0.000 0.773 22 S HN 0.381 nan 8.310 nan 0.000 0.504 23 E N 1.775 121.932 120.200 -0.072 0.000 2.265 23 E HA -0.065 4.284 4.350 -0.001 0.000 0.196 23 E C 1.597 178.171 176.600 -0.043 0.000 0.996 23 E CA 1.384 57.753 56.400 -0.051 0.000 0.832 23 E CB -0.186 29.485 29.700 -0.049 0.000 0.756 23 E HN 0.874 nan 8.360 nan 0.000 0.491 24 S N -1.199 114.471 115.700 -0.050 0.000 2.911 24 S HA 0.213 4.682 4.470 -0.001 0.000 0.261 24 S C 0.295 174.873 174.600 -0.036 0.000 1.021 24 S CA -0.712 57.466 58.200 -0.038 0.000 1.222 24 S CB 0.441 63.621 63.200 -0.033 0.000 1.171 24 S HN -0.055 nan 8.310 nan 0.000 0.669 25 N N 1.430 120.102 118.700 -0.047 0.000 2.357 25 N HA 0.260 4.999 4.740 -0.001 0.000 0.284 25 N C -1.687 173.800 175.510 -0.037 0.000 1.236 25 N CA -0.443 52.583 53.050 -0.039 0.000 0.774 25 N CB 2.061 40.517 38.487 -0.052 0.000 1.534 25 N HN 0.329 nan 8.380 nan 0.000 0.478 26 E N 1.857 122.045 120.200 -0.021 0.000 2.180 26 E HA 0.210 4.559 4.350 -0.001 0.000 0.283 26 E C -0.692 175.897 176.600 -0.018 0.000 1.061 26 E CA -0.386 56.004 56.400 -0.015 0.000 0.861 26 E CB 0.453 30.152 29.700 -0.001 0.000 1.056 26 E HN 0.316 nan 8.360 nan 0.000 0.407 27 I N 4.999 125.552 120.570 -0.029 0.000 2.377 27 I HA 0.265 4.434 4.170 -0.001 0.000 0.293 27 I C -0.273 175.835 176.117 -0.016 0.000 0.987 27 I CA -0.934 60.345 61.300 -0.034 0.000 1.185 27 I CB 1.475 39.436 38.000 -0.066 0.000 1.341 27 I HN 0.288 nan 8.210 nan 0.000 0.455 28 V N 6.868 126.781 119.914 -0.002 0.000 2.378 28 V HA 0.383 4.502 4.120 -0.001 0.000 0.288 28 V C 0.037 176.129 176.094 -0.003 0.000 1.016 28 V CA -0.733 61.568 62.300 0.003 0.000 0.840 28 V CB 2.179 34.022 31.823 0.033 0.000 0.994 28 V HN 0.429 nan 8.190 nan 0.000 0.431 29 V N 6.693 126.592 119.914 -0.025 0.000 2.439 29 V HA 0.486 4.605 4.120 -0.001 0.000 0.282 29 V C -0.053 176.009 176.094 -0.052 0.000 1.039 29 V CA -0.322 61.966 62.300 -0.020 0.000 0.913 29 V CB 1.704 33.516 31.823 -0.018 0.000 0.983 29 V HN 0.669 nan 8.190 nan 0.000 0.460 30 I N 4.776 125.331 120.570 -0.026 0.000 2.382 30 I HA 0.525 4.694 4.170 -0.001 0.000 0.286 30 I C -0.653 175.456 176.117 -0.013 0.000 1.002 30 I CA -0.030 61.234 61.300 -0.061 0.000 1.135 30 I CB 1.409 39.389 38.000 -0.034 0.000 1.288 30 I HN 0.594 nan 8.210 nan 0.000 0.448 31 D N 4.982 125.362 120.400 -0.034 0.000 2.803 31 D HA 0.102 4.741 4.640 -0.001 0.000 0.218 31 D C -0.468 175.822 176.300 -0.018 0.000 1.245 31 D CA -0.356 53.642 54.000 -0.003 0.000 0.821 31 D CB 1.889 42.692 40.800 0.006 0.000 1.626 31 D HN 0.566 nan 8.370 nan 0.000 0.487 32 N N 3.817 122.517 118.700 -0.000 0.000 2.268 32 N HA 0.039 4.778 4.740 -0.001 0.000 0.204 32 N C 0.859 176.363 175.510 -0.010 0.000 1.124 32 N CA -0.091 52.956 53.050 -0.005 0.000 0.838 32 N CB -0.345 38.148 38.487 0.009 0.000 0.994 32 N HN 0.621 nan 8.380 nan 0.000 0.489 33 L N 0.406 121.619 121.223 -0.015 0.000 3.781 33 L HA -0.334 4.005 4.340 -0.001 0.000 0.426 33 L C 1.367 178.222 176.870 -0.025 0.000 1.197 33 L CA 0.487 55.309 54.840 -0.030 0.000 0.907 33 L CB -2.325 39.707 42.059 -0.045 0.000 1.812 33 L HN 0.411 nan 8.230 nan 0.000 0.956 34 S N -0.990 114.706 115.700 -0.007 0.000 2.341 34 S HA -0.123 4.346 4.470 -0.001 0.000 0.204 34 S C 1.712 176.305 174.600 -0.012 0.000 1.038 34 S CA 0.857 59.055 58.200 -0.004 0.000 1.013 34 S CB -0.354 62.852 63.200 0.010 0.000 0.994 34 S HN 0.600 nan 8.310 nan 0.000 0.430 35 S N 1.232 116.931 115.700 -0.001 0.000 2.558 35 S HA 0.383 4.853 4.470 -0.001 0.000 0.217 35 S C 0.919 175.523 174.600 0.007 0.000 0.975 35 S CA -0.111 58.088 58.200 -0.002 0.000 0.912 35 S CB -0.617 62.583 63.200 -0.000 0.000 0.776 35 S HN 0.774 nan 8.310 nan 0.000 0.526 36 G N 1.365 110.166 108.800 0.001 0.000 2.451 36 G HA2 0.466 4.426 3.960 -0.001 0.000 0.303 36 G HA3 0.466 4.426 3.960 -0.001 0.000 0.303 36 G C -0.901 173.910 174.900 -0.148 0.000 1.166 36 G CA -0.656 44.438 45.100 -0.009 0.000 0.884 36 G HN 0.254 nan 8.290 nan 0.000 0.514 37 N N -0.015 118.481 118.700 -0.340 0.000 2.392 37 N HA 0.077 4.817 4.740 -0.001 0.000 0.283 37 N C 0.883 176.168 175.510 -0.375 0.000 1.003 37 N CA -0.534 52.174 53.050 -0.571 0.000 0.892 37 N CB 2.224 39.883 38.487 -1.381 0.000 1.193 37 N HN 0.717 nan 8.380 nan 0.000 0.487 38 E N 2.499 122.568 120.200 -0.218 0.000 2.160 38 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 38 E C 0.381 176.935 176.600 -0.078 0.000 0.991 38 E CA 1.397 57.730 56.400 -0.111 0.000 0.810 38 E CB 0.295 29.944 29.700 -0.085 0.000 0.742 38 E HN 0.670 nan 8.360 nan 0.000 0.466 39 E N -0.636 119.490 120.200 -0.123 0.000 2.268 39 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 39 E C 1.502 178.204 176.600 0.169 0.000 0.995 39 E CA 0.422 56.818 56.400 -0.007 0.000 0.836 39 E CB -0.040 29.652 29.700 -0.014 0.000 0.763 39 E HN 0.329 nan 8.360 nan 0.000 0.491 40 F N 0.635 120.575 119.950 -0.017 0.000 2.558 40 F HA 0.012 4.538 4.527 -0.001 0.000 0.298 40 F C 1.065 176.837 175.800 -0.046 0.000 1.119 40 F CA -0.121 57.861 58.000 -0.029 0.000 1.451 40 F CB -0.460 38.537 39.000 -0.005 0.000 1.091 40 F HN -0.266 nan 8.300 nan 0.000 0.563 41 V N 2.088 122.083 119.914 0.135 0.000 2.521 41 V HA -0.025 4.094 4.120 -0.001 0.000 0.286 41 V C 0.768 176.874 176.094 0.020 0.000 1.034 41 V CA -0.784 61.547 62.300 0.052 0.000 1.045 41 V CB 0.248 32.082 31.823 0.019 0.000 0.974 41 V HN 0.166 nan 8.190 nan 0.000 0.480 42 N N 3.387 122.082 118.700 -0.009 0.000 2.412 42 N HA -0.059 4.680 4.740 -0.001 0.000 0.254 42 N C 1.078 176.576 175.510 -0.019 0.000 1.232 42 N CA 0.065 53.099 53.050 -0.025 0.000 0.880 42 N CB 1.108 39.566 38.487 -0.049 0.000 1.076 42 N HN 0.771 nan 8.380 nan 0.000 0.458 43 E N 3.294 123.485 120.200 -0.016 0.000 2.265 43 E HA -0.058 4.291 4.350 -0.001 0.000 0.196 43 E C 1.342 177.932 176.600 -0.017 0.000 0.996 43 E CA 1.274 57.666 56.400 -0.013 0.000 0.832 43 E CB -0.145 29.549 29.700 -0.010 0.000 0.756 43 E HN 0.658 nan 8.360 nan 0.000 0.491 44 A N -0.281 122.526 122.820 -0.022 0.000 2.167 44 A HA 0.377 4.696 4.320 -0.001 0.000 0.214 44 A C 1.196 178.766 177.584 -0.025 0.000 1.151 44 A CA 0.727 52.750 52.037 -0.023 0.000 0.735 44 A CB -0.301 18.682 19.000 -0.029 0.000 0.802 44 A HN 0.281 nan 8.150 nan 0.000 0.467 45 A N -0.224 122.580 122.820 -0.027 0.000 2.282 45 A HA 0.628 4.947 4.320 -0.001 0.000 0.319 45 A C 0.386 177.957 177.584 -0.022 0.000 1.121 45 A CA -0.692 51.328 52.037 -0.027 0.000 0.836 45 A CB 0.360 19.339 19.000 -0.035 0.000 1.146 45 A HN 0.402 nan 8.150 nan 0.000 0.494 46 R N 1.369 121.857 120.500 -0.021 0.000 2.255 46 R HA 0.460 4.800 4.340 -0.001 0.000 0.326 46 R C -1.556 174.721 176.300 -0.039 0.000 0.986 46 R CA -0.567 55.520 56.100 -0.022 0.000 0.847 46 R CB 0.621 30.915 30.300 -0.009 0.000 1.111 46 R HN 0.601 nan 8.270 nan 0.000 0.452 47 L N 5.761 126.956 121.223 -0.046 0.000 2.265 47 L HA 0.326 4.665 4.340 -0.001 0.000 0.288 47 L C -1.257 175.549 176.870 -0.106 0.000 1.058 47 L CA -0.200 54.601 54.840 -0.064 0.000 0.809 47 L CB 1.684 43.714 42.059 -0.048 0.000 1.179 47 L HN 0.374 nan 8.230 nan 0.000 0.429 48 V N 5.901 125.714 119.914 -0.169 0.000 2.334 48 V HA 0.331 4.451 4.120 -0.001 0.000 0.281 48 V C 0.102 176.056 176.094 -0.234 0.000 1.016 48 V CA -0.815 61.306 62.300 -0.300 0.000 0.832 48 V CB 1.176 32.623 31.823 -0.628 0.000 0.999 48 V HN 0.709 nan 8.190 nan 0.000 0.439 49 K N 4.194 124.497 120.400 -0.162 0.000 2.292 49 K HA 0.681 5.000 4.320 -0.001 0.000 0.290 49 K C -0.260 176.284 176.600 -0.093 0.000 1.083 49 K CA 0.065 56.292 56.287 -0.100 0.000 0.918 49 K CB 0.574 33.038 32.500 -0.060 0.000 1.089 49 K HN 0.872 nan 8.250 nan 0.000 0.473 50 A N 3.402 126.176 122.820 -0.076 0.000 2.609 50 A HA 0.295 4.614 4.320 -0.001 0.000 0.291 50 A C -1.805 175.778 177.584 -0.002 0.000 1.096 50 A CA -0.863 51.156 52.037 -0.031 0.000 0.684 50 A CB 1.532 20.510 19.000 -0.036 0.000 1.282 50 A HN 0.671 nan 8.150 nan 0.000 0.412 51 D N 1.357 121.769 120.400 0.020 0.000 2.392 51 D HA 0.407 5.046 4.640 -0.001 0.000 0.228 51 D C 0.991 177.309 176.300 0.032 0.000 1.074 51 D CA -0.345 53.671 54.000 0.027 0.000 0.838 51 D CB 0.947 41.763 40.800 0.027 0.000 1.067 51 D HN 0.422 nan 8.370 nan 0.000 0.511 52 L N 2.770 124.013 121.223 0.033 0.000 2.129 52 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 52 L C 2.035 178.911 176.870 0.010 0.000 1.087 52 L CA 1.345 56.198 54.840 0.021 0.000 0.757 52 L CB -0.211 41.867 42.059 0.033 0.000 0.896 52 L HN 0.429 nan 8.230 nan 0.000 0.434 53 A N -1.379 121.454 122.820 0.022 0.000 2.278 53 A HA 0.430 4.749 4.320 -0.001 0.000 0.212 53 A C 1.684 179.286 177.584 0.030 0.000 1.213 53 A CA 0.988 53.038 52.037 0.021 0.000 0.840 53 A CB -0.188 18.826 19.000 0.024 0.000 0.866 53 A HN 0.407 nan 8.150 nan 0.000 0.489 54 A N -1.264 121.573 122.820 0.029 0.000 2.212 54 A HA 0.281 4.600 4.320 -0.001 0.000 0.169 54 A C 0.005 177.608 177.584 0.032 0.000 1.802 54 A CA -0.024 52.032 52.037 0.032 0.000 1.344 54 A CB 0.453 19.473 19.000 0.033 0.000 1.566 54 A HN 0.308 nan 8.150 nan 0.000 0.419 55 D N 0.829 121.252 120.400 0.039 0.000 2.332 55 D HA 0.306 4.945 4.640 -0.001 0.000 0.252 55 D C -1.206 175.124 176.300 0.050 0.000 1.050 55 D CA -0.159 53.873 54.000 0.052 0.000 0.970 55 D CB 0.940 41.788 40.800 0.081 0.000 1.141 55 D HN 0.165 nan 8.370 nan 0.000 0.485 56 D N 1.203 121.629 120.400 0.044 0.000 2.352 56 D HA 0.092 4.731 4.640 -0.001 0.000 0.245 56 D C 0.681 176.990 176.300 0.014 0.000 1.224 56 D CA -0.317 53.684 54.000 0.002 0.000 0.879 56 D CB 0.202 40.983 40.800 -0.032 0.000 1.057 56 D HN 0.367 nan 8.370 nan 0.000 0.491 57 I N 1.662 122.248 120.570 0.027 0.000 3.856 57 I HA 0.163 4.333 4.170 -0.001 0.000 0.333 57 I C 1.806 177.876 176.117 -0.079 0.000 1.525 57 I CA -0.620 60.749 61.300 0.115 0.000 1.173 57 I CB 0.203 38.337 38.000 0.225 0.000 1.175 57 I HN 0.070 nan 8.210 nan 0.000 0.424 58 K N 1.549 121.842 120.400 -0.178 0.000 2.057 58 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 58 K C 0.927 177.395 176.600 -0.221 0.000 1.050 58 K CA 1.781 57.971 56.287 -0.162 0.000 0.935 58 K CB -0.502 31.918 32.500 -0.133 0.000 0.715 58 K HN 0.359 nan 8.250 nan 0.000 0.439 59 D N 0.288 120.442 120.400 -0.409 0.000 2.263 59 D HA -0.123 4.517 4.640 -0.001 0.000 0.208 59 D C 1.739 177.873 176.300 -0.276 0.000 0.971 59 D CA 0.968 54.742 54.000 -0.377 0.000 0.867 59 D CB -0.180 40.334 40.800 -0.476 0.000 0.929 59 D HN 0.346 nan 8.370 nan 0.000 0.492 60 Y N 0.212 120.506 120.300 -0.009 0.000 2.420 60 Y HA 0.138 4.687 4.550 -0.001 0.000 0.292 60 Y C 2.287 178.186 175.900 -0.001 0.000 1.119 60 Y CA 0.174 58.272 58.100 -0.003 0.000 1.229 60 Y CB -0.472 37.986 38.460 -0.002 0.000 1.026 60 Y HN -0.073 nan 8.280 nan 0.000 0.554 61 L N -0.115 121.163 121.223 0.092 0.000 2.567 61 L HA 0.073 4.412 4.340 -0.001 0.000 0.225 61 L C 0.752 177.639 176.870 0.029 0.000 1.119 61 L CA -0.083 54.791 54.840 0.058 0.000 0.871 61 L CB -0.178 41.895 42.059 0.025 0.000 1.036 61 L HN -0.126 nan 8.230 nan 0.000 0.459 62 K N 1.496 121.901 120.400 0.009 0.000 2.466 62 K HA 0.088 4.407 4.320 -0.001 0.000 0.278 62 K C 1.187 177.797 176.600 0.017 0.000 1.048 62 K CA 1.048 57.335 56.287 -0.000 0.000 1.088 62 K CB -0.084 32.406 32.500 -0.017 0.000 0.884 62 K HN 0.267 nan 8.250 nan 0.000 0.478 63 G N 2.336 111.146 108.800 0.016 0.000 2.220 63 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.269 63 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.269 63 G C 0.356 175.277 174.900 0.035 0.000 0.977 63 G CA 0.334 45.448 45.100 0.023 0.000 0.634 63 G HN 1.018 nan 8.290 nan 0.000 0.539 64 A N 0.011 122.857 122.820 0.043 0.000 2.531 64 A HA 0.512 4.831 4.320 -0.001 0.000 0.236 64 A C 1.334 178.957 177.584 0.066 0.000 1.062 64 A CA 1.294 53.366 52.037 0.059 0.000 0.760 64 A CB 0.367 19.409 19.000 0.070 0.000 0.995 64 A HN 0.324 nan 8.150 nan 0.000 0.501 65 E N 0.462 120.709 120.200 0.078 0.000 2.140 65 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 65 E C 0.446 177.118 176.600 0.119 0.000 0.973 65 E CA 1.292 57.744 56.400 0.087 0.000 0.829 65 E CB 0.252 30.001 29.700 0.081 0.000 0.781 65 E HN 0.906 nan 8.360 nan 0.000 0.466 66 E N -1.708 118.580 120.200 0.147 0.000 2.423 66 E HA 0.407 4.756 4.350 -0.001 0.000 0.280 66 E C -1.396 175.342 176.600 0.230 0.000 1.030 66 E CA -0.802 55.712 56.400 0.190 0.000 0.812 66 E CB 1.625 31.459 29.700 0.222 0.000 1.313 66 E HN -0.183 nan 8.360 nan 0.000 0.456 67 V N 1.201 121.253 119.914 0.229 0.000 2.531 67 V HA 0.366 4.485 4.120 -0.001 0.000 0.301 67 V C -1.359 174.928 176.094 0.322 0.000 1.034 67 V CA -0.639 61.817 62.300 0.259 0.000 0.865 67 V CB 1.175 33.084 31.823 0.143 0.000 0.995 67 V HN 0.645 nan 8.190 nan 0.000 0.424 68 W N 3.536 124.924 121.300 0.147 0.000 2.283 68 W HA 0.406 5.065 4.660 -0.001 0.000 0.317 68 W C 0.533 177.199 176.519 0.246 0.000 1.042 68 W CA -0.554 56.902 57.345 0.184 0.000 1.348 68 W CB 0.240 29.768 29.460 0.113 0.000 1.216 68 W HN 0.623 nan 8.180 nan 0.000 0.404 69 H N 5.205 124.459 119.070 0.306 0.000 3.008 69 H HA 0.117 4.672 4.556 -0.001 0.000 0.268 69 H C 0.531 176.037 175.328 0.297 0.000 1.323 69 H CA -0.096 56.130 56.048 0.296 0.000 1.401 69 H CB 0.556 30.511 29.762 0.321 0.000 1.556 69 H HN 0.339 nan 8.280 nan 0.000 0.502 70 I N 2.879 123.583 120.570 0.224 0.000 3.939 70 I HA 0.110 4.279 4.170 -0.001 0.000 0.313 70 I C 1.508 177.635 176.117 0.016 0.000 1.274 70 I CA 0.160 61.515 61.300 0.092 0.000 1.301 70 I CB -0.861 37.238 38.000 0.165 0.000 1.105 70 I HN 0.448 nan 8.210 nan 0.000 0.427 71 A N 2.110 124.978 122.820 0.079 0.000 2.531 71 A HA 0.555 4.874 4.320 -0.001 0.000 0.236 71 A C 0.401 177.982 177.584 -0.005 0.000 1.062 71 A CA 0.758 52.846 52.037 0.085 0.000 0.760 71 A CB 0.020 19.135 19.000 0.192 0.000 0.995 71 A HN 0.506 nan 8.150 nan 0.000 0.501 72 A N 2.150 124.996 122.820 0.042 0.000 2.549 72 A HA 0.537 4.856 4.320 -0.001 0.000 0.291 72 A C -0.487 177.149 177.584 0.087 0.000 1.034 72 A CA -0.473 51.591 52.037 0.045 0.000 0.655 72 A CB 0.115 19.125 19.000 0.016 0.000 1.299 72 A HN 1.035 nan 8.150 nan 0.000 0.427 73 N N 0.358 119.126 118.700 0.114 0.000 2.482 73 N HA 0.544 5.283 4.740 -0.001 0.000 0.260 73 N C -2.616 173.010 175.510 0.193 0.000 1.236 73 N CA -0.682 52.453 53.050 0.142 0.000 0.938 73 N CB 0.543 39.123 38.487 0.154 0.000 1.128 73 N HN 0.384 nan 8.380 nan 0.000 0.448 74 P HA 0.086 nan 4.420 nan 0.000 0.276 74 P C -1.285 175.943 177.300 -0.119 0.000 1.230 74 P CA -0.122 62.943 63.100 -0.059 0.000 0.776 74 P CB 0.507 32.148 31.700 -0.097 0.000 0.888 75 D N 3.363 123.502 120.400 -0.434 0.000 2.365 75 D HA 0.168 4.807 4.640 -0.001 0.000 0.237 75 D C -0.329 175.771 176.300 -0.332 0.000 1.190 75 D CA 0.033 53.583 54.000 -0.749 0.000 0.867 75 D CB 0.271 40.240 40.800 -1.385 0.000 1.050 75 D HN -0.078 nan 8.370 nan 0.000 0.491 76 V N 3.707 123.518 119.914 -0.172 0.000 3.302 76 V HA 0.474 4.593 4.120 -0.001 0.000 0.316 76 V C 1.187 177.246 176.094 -0.059 0.000 1.111 76 V CA -1.120 61.127 62.300 -0.089 0.000 1.029 76 V CB 1.254 33.054 31.823 -0.038 0.000 1.170 76 V HN 0.551 nan 8.190 nan 0.000 0.452 80 A N 0.854 123.686 122.820 0.020 0.000 2.596 80 A HA 0.524 4.843 4.320 -0.001 0.000 0.276 80 A C 0.262 177.860 177.584 0.023 0.000 0.962 80 A CA 0.437 52.485 52.037 0.019 0.000 1.010 80 A CB -0.125 18.884 19.000 0.014 0.000 1.220 80 A HN 0.439 nan 8.150 nan 0.000 0.549 81 E N 0.366 120.584 120.200 0.031 0.000 2.319 81 E HA 0.308 4.657 4.350 -0.001 0.000 0.268 81 E C -0.707 175.921 176.600 0.047 0.000 1.050 81 E CA -0.851 55.576 56.400 0.044 0.000 0.878 81 E CB 0.957 30.694 29.700 0.062 0.000 1.066 81 E HN 0.156 nan 8.360 nan 0.000 0.406 82 N N 3.168 121.902 118.700 0.056 0.000 2.609 82 N HA 0.161 4.900 4.740 -0.001 0.000 0.234 82 N C -2.052 173.499 175.510 0.069 0.000 1.001 82 N CA -2.164 50.918 53.050 0.053 0.000 0.926 82 N CB 1.278 39.794 38.487 0.049 0.000 1.130 82 N HN 0.287 nan 8.380 nan 0.000 0.510 83 P HA -0.146 nan 4.420 nan 0.000 0.217 83 P C 0.531 177.889 177.300 0.098 0.000 1.158 83 P CA 1.328 64.471 63.100 0.071 0.000 0.887 83 P CB 0.440 32.163 31.700 0.039 0.000 0.792 84 D N -1.004 119.442 120.400 0.077 0.000 2.149 84 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 84 D C 1.914 178.293 176.300 0.131 0.000 0.990 84 D CA 1.087 55.148 54.000 0.102 0.000 0.839 84 D CB -0.463 40.374 40.800 0.062 0.000 0.948 84 D HN 0.354 nan 8.370 nan 0.000 0.460 85 E N -0.202 120.056 120.200 0.098 0.000 2.072 85 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 85 E C 2.300 178.955 176.600 0.092 0.000 0.985 85 E CA 0.437 56.889 56.400 0.087 0.000 0.801 85 E CB 0.016 29.759 29.700 0.071 0.000 0.750 85 E HN 0.333 nan 8.360 nan 0.000 0.452 86 I N 0.365 120.998 120.570 0.105 0.000 2.226 86 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 86 I C 2.425 178.571 176.117 0.049 0.000 1.100 86 I CA 1.066 62.414 61.300 0.079 0.000 1.374 86 I CB -0.256 37.804 38.000 0.100 0.000 1.057 86 I HN 0.122 nan 8.210 nan 0.000 0.413 87 Y N 1.629 121.928 120.300 -0.002 0.000 2.145 87 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 87 Y C 2.794 178.697 175.900 0.006 0.000 1.145 87 Y CA 1.701 59.796 58.100 -0.007 0.000 1.148 87 Y CB -0.278 38.181 38.460 -0.003 0.000 0.981 87 Y HN -0.073 nan 8.280 nan 0.000 0.507 88 R N 0.095 120.628 120.500 0.055 0.000 2.066 88 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 88 R C 1.681 177.953 176.300 -0.046 0.000 1.131 88 R CA 1.739 57.836 56.100 -0.006 0.000 0.955 88 R CB -0.194 30.158 30.300 0.086 0.000 0.851 88 R HN 0.373 nan 8.270 nan 0.000 0.432 89 N N 0.057 118.752 118.700 -0.008 0.000 2.467 89 N HA -0.035 4.705 4.740 -0.001 0.000 0.184 89 N C 0.322 175.832 175.510 0.000 0.000 1.106 89 N CA 0.583 53.641 53.050 0.012 0.000 0.892 89 N CB 0.242 38.753 38.487 0.041 0.000 0.969 89 N HN 0.259 nan 8.380 nan 0.000 0.454 90 N N -0.312 118.348 118.700 -0.067 0.000 2.765 90 N HA 0.071 4.811 4.740 -0.001 0.000 0.230 90 N C 1.866 177.313 175.510 -0.106 0.000 1.022 90 N CA 0.285 53.288 53.050 -0.078 0.000 1.106 90 N CB -0.353 38.026 38.487 -0.179 0.000 1.527 90 N HN -0.187 nan 8.380 nan 0.000 0.507 91 V N 1.699 121.464 119.914 -0.249 0.000 2.244 91 V HA -0.113 4.006 4.120 -0.001 0.000 0.244 91 V C 2.321 178.230 176.094 -0.307 0.000 1.042 91 V CA 1.297 63.400 62.300 -0.328 0.000 1.006 91 V CB -0.597 30.891 31.823 -0.558 0.000 0.641 91 V HN 0.183 nan 8.190 nan 0.000 0.446 92 L N 0.761 121.719 121.223 -0.441 0.000 2.056 92 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 92 L C 2.414 179.252 176.870 -0.053 0.000 1.078 92 L CA 2.263 56.983 54.840 -0.200 0.000 0.749 92 L CB -0.886 41.068 42.059 -0.175 0.000 0.901 92 L HN 0.222 nan 8.230 nan 0.000 0.433 93 A N -1.603 121.184 122.820 -0.055 0.000 1.933 93 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 93 A C 2.268 179.818 177.584 -0.056 0.000 1.175 93 A CA 2.263 54.294 52.037 -0.010 0.000 0.628 93 A CB -1.147 17.891 19.000 0.063 0.000 0.814 93 A HN 0.504 nan 8.150 nan 0.000 0.444 94 T N -1.642 112.901 114.554 -0.019 0.000 2.777 94 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 94 T C 1.800 176.367 174.700 -0.221 0.000 1.040 94 T CA 1.544 63.580 62.100 -0.106 0.000 1.141 94 T CB -0.421 68.431 68.868 -0.027 0.000 0.868 94 T HN 0.569 nan 8.240 nan 0.000 0.444 95 Y N 2.466 122.625 120.300 -0.235 0.000 2.097 95 Y HA -0.180 4.369 4.550 -0.001 0.000 0.282 95 Y C 2.436 178.193 175.900 -0.239 0.000 1.152 95 Y CA 1.396 59.347 58.100 -0.248 0.000 1.136 95 Y CB -0.351 38.017 38.460 -0.153 0.000 0.975 95 Y HN 0.015 nan 8.280 nan 0.000 0.498 96 R N -0.396 119.904 120.500 -0.332 0.000 2.105 96 R HA -0.172 4.167 4.340 -0.001 0.000 0.239 96 R C 2.183 178.266 176.300 -0.362 0.000 1.135 96 R CA 1.522 57.405 56.100 -0.361 0.000 0.967 96 R CB -0.688 29.537 30.300 -0.125 0.000 0.861 96 R HN 0.412 nan 8.270 nan 0.000 0.442 97 L N 0.942 121.959 121.223 -0.342 0.000 2.056 97 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 97 L C 1.887 178.534 176.870 -0.373 0.000 1.078 97 L CA 1.617 56.256 54.840 -0.335 0.000 0.749 97 L CB -0.281 41.508 42.059 -0.451 0.000 0.901 97 L HN 0.118 nan 8.230 nan 0.000 0.433 98 L N -0.677 120.235 121.223 -0.518 0.000 2.083 98 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 98 L C 2.658 179.239 176.870 -0.483 0.000 1.083 98 L CA 0.969 55.437 54.840 -0.620 0.000 0.752 98 L CB -0.650 40.709 42.059 -1.167 0.000 0.899 98 L HN 0.313 nan 8.230 nan 0.000 0.433 99 E N 0.150 120.025 120.200 -0.541 0.000 2.072 99 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 99 E C 2.303 178.759 176.600 -0.240 0.000 0.985 99 E CA 1.362 57.550 56.400 -0.353 0.000 0.801 99 E CB -0.126 29.281 29.700 -0.488 0.000 0.750 99 E HN 0.452 nan 8.360 nan 0.000 0.452 100 A N 0.945 123.624 122.820 -0.234 0.000 1.902 100 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 100 A C 2.289 179.800 177.584 -0.122 0.000 1.181 100 A CA 1.555 53.499 52.037 -0.154 0.000 0.623 100 A CB -0.488 18.434 19.000 -0.130 0.000 0.818 100 A HN 0.170 nan 8.150 nan 0.000 0.443 101 M N -1.371 118.151 119.600 -0.131 0.000 2.117 101 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 101 M C 2.420 178.678 176.300 -0.069 0.000 1.065 101 M CA 1.953 57.205 55.300 -0.080 0.000 1.114 101 M CB -0.344 32.210 32.600 -0.077 0.000 1.361 101 M HN 0.522 nan 8.290 nan 0.000 0.408 102 R N 1.056 121.497 120.500 -0.099 0.000 2.080 102 R HA -0.180 4.159 4.340 -0.001 0.000 0.236 102 R C 1.977 178.194 176.300 -0.138 0.000 1.137 102 R CA 1.843 57.854 56.100 -0.148 0.000 0.943 102 R CB -0.101 30.001 30.300 -0.330 0.000 0.846 102 R HN 0.293 nan 8.270 nan 0.000 0.431 103 K N -0.377 119.940 120.400 -0.138 0.000 2.147 103 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 103 K C 1.894 178.451 176.600 -0.072 0.000 1.049 103 K CA 1.379 57.603 56.287 -0.106 0.000 0.936 103 K CB -0.036 32.402 32.500 -0.104 0.000 0.722 103 K HN 0.264 nan 8.250 nan 0.000 0.446 104 A N 0.199 122.981 122.820 -0.063 0.000 2.178 104 A HA 0.203 4.522 4.320 -0.001 0.000 0.211 104 A C 1.405 178.975 177.584 -0.023 0.000 1.157 104 A CA 0.804 52.816 52.037 -0.041 0.000 0.780 104 A CB -0.105 18.874 19.000 -0.036 0.000 0.828 104 A HN 0.394 nan 8.150 nan 0.000 0.476 105 G N -1.313 107.473 108.800 -0.022 0.000 2.132 105 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.228 105 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.228 105 G C 0.020 174.929 174.900 0.015 0.000 1.000 105 G CA 0.060 45.158 45.100 -0.002 0.000 0.693 105 G HN 0.811 nan 8.290 nan 0.000 0.515 106 V N 1.374 121.297 119.914 0.015 0.000 2.432 106 V HA 0.615 4.734 4.120 -0.001 0.000 0.275 106 V C 1.064 177.186 176.094 0.046 0.000 1.043 106 V CA 0.564 62.886 62.300 0.036 0.000 0.925 106 V CB 1.588 33.431 31.823 0.034 0.000 0.985 106 V HN 0.973 nan 8.190 nan 0.000 0.466 107 S N 4.085 119.824 115.700 0.065 0.000 2.809 107 S HA 0.463 4.932 4.470 -0.001 0.000 0.248 107 S C 0.076 174.729 174.600 0.088 0.000 1.071 107 S CA -0.722 57.519 58.200 0.068 0.000 1.059 107 S CB 0.077 63.311 63.200 0.057 0.000 0.923 107 S HN 0.696 nan 8.310 nan 0.000 0.516 108 R N 0.942 121.520 120.500 0.130 0.000 2.514 108 R HA 0.637 4.976 4.340 -0.001 0.000 0.296 108 R C -1.681 174.745 176.300 0.211 0.000 1.012 108 R CA -0.387 55.853 56.100 0.233 0.000 0.897 108 R CB 2.029 32.521 30.300 0.320 0.000 1.184 108 R HN 0.492 nan 8.270 nan 0.000 0.440 109 I N 2.802 123.501 120.570 0.215 0.000 2.533 109 I HA 0.432 4.601 4.170 -0.001 0.000 0.290 109 I C -1.295 174.941 176.117 0.198 0.000 1.056 109 I CA -1.022 60.370 61.300 0.153 0.000 1.057 109 I CB 2.008 40.046 38.000 0.064 0.000 1.240 109 I HN 0.308 nan 8.210 nan 0.000 0.423 110 V N 7.785 127.722 119.914 0.039 0.000 2.384 110 V HA 0.437 4.556 4.120 -0.001 0.000 0.287 110 V C -0.775 175.413 176.094 0.156 0.000 1.020 110 V CA -0.523 61.724 62.300 -0.088 0.000 0.850 110 V CB 1.365 32.571 31.823 -1.029 0.000 0.987 110 V HN 0.519 nan 8.190 nan 0.000 0.436 111 F N 3.967 123.958 119.950 0.068 0.000 2.507 111 F HA 0.643 5.169 4.527 -0.001 0.000 0.325 111 F C 0.471 176.363 175.800 0.155 0.000 1.116 111 F CA -0.632 57.428 58.000 0.099 0.000 0.930 111 F CB 2.135 41.169 39.000 0.057 0.000 1.146 111 F HN 0.538 nan 8.300 nan 0.000 0.447 112 T N 2.301 116.522 114.554 -0.555 0.000 2.747 112 T HA 0.428 4.777 4.350 -0.001 0.000 0.301 112 T C 0.198 174.199 174.700 -1.165 0.000 0.952 112 T CA -0.435 61.379 62.100 -0.476 0.000 0.983 112 T CB 1.072 69.888 68.868 -0.085 0.000 0.930 112 T HN 0.580 nan 8.240 nan 0.000 0.494 113 S N 2.572 117.761 115.700 -0.852 0.000 2.389 113 S HA 0.756 5.225 4.470 -0.001 0.000 0.230 113 S C 0.217 174.479 174.600 -0.564 0.000 1.197 113 S CA -0.308 57.506 58.200 -0.643 0.000 1.092 113 S CB 1.058 64.120 63.200 -0.230 0.000 1.050 113 S HN 1.012 nan 8.310 nan 0.000 0.466 114 T N -0.541 113.783 114.554 -0.383 0.000 2.886 114 T HA 0.364 4.713 4.350 -0.001 0.000 0.330 114 T C 0.680 175.256 174.700 -0.207 0.000 1.488 114 T CA 0.139 62.038 62.100 -0.334 0.000 1.054 114 T CB 0.979 69.781 68.868 -0.110 0.000 1.348 114 T HN 0.652 nan 8.240 nan 0.000 0.489 115 S N 0.956 116.590 115.700 -0.110 0.000 2.447 115 S HA -0.081 4.389 4.470 -0.001 0.000 0.233 115 S C 1.766 176.404 174.600 0.064 0.000 1.006 115 S CA 1.710 59.941 58.200 0.051 0.000 0.957 115 S CB -0.948 62.327 63.200 0.124 0.000 0.773 115 S HN 0.986 nan 8.310 nan 0.000 0.507 116 T N 0.330 114.894 114.554 0.017 0.000 3.227 116 T HA 0.121 4.470 4.350 -0.001 0.000 0.257 116 T C 1.603 176.305 174.700 0.004 0.000 1.162 116 T CA 0.531 62.662 62.100 0.050 0.000 1.051 116 T CB -0.674 68.238 68.868 0.074 0.000 0.953 116 T HN 0.534 nan 8.240 nan 0.000 0.535 117 V N -2.490 117.341 119.914 -0.138 0.000 2.970 117 V HA 0.030 4.149 4.120 -0.001 0.000 0.260 117 V C 1.884 177.889 176.094 -0.148 0.000 1.100 117 V CA 0.601 62.783 62.300 -0.197 0.000 1.122 117 V CB -1.456 30.162 31.823 -0.343 0.000 0.721 117 V HN 0.431 nan 8.190 nan 0.000 0.483 118 Y N 2.264 122.614 120.300 0.083 0.000 2.546 118 Y HA 0.500 5.049 4.550 -0.002 0.000 0.287 118 Y C 2.144 178.150 175.900 0.177 0.000 1.158 118 Y CA 0.088 58.285 58.100 0.160 0.000 1.307 118 Y CB -0.725 37.832 38.460 0.161 0.000 1.036 118 Y HN 0.464 nan 8.280 nan 0.000 0.532 119 G N 0.943 109.886 108.800 0.238 0.000 2.622 119 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.307 119 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.307 119 G C 0.156 175.167 174.900 0.184 0.000 1.226 119 G CA 0.387 45.601 45.100 0.191 0.000 0.997 119 G HN 0.414 nan 8.290 nan 0.000 0.551 120 E N 2.022 122.332 120.200 0.182 0.000 2.028 120 E HA 0.525 4.874 4.350 -0.001 0.000 0.275 120 E C 0.663 177.358 176.600 0.158 0.000 1.171 120 E CA 0.108 56.590 56.400 0.137 0.000 1.186 120 E CB 0.356 30.123 29.700 0.111 0.000 1.256 120 E HN 0.832 nan 8.360 nan 0.000 0.474 121 A N 2.679 125.552 122.820 0.088 0.000 2.548 121 A HA -0.028 4.291 4.320 -0.001 0.000 0.247 121 A C 0.932 178.422 177.584 -0.156 0.000 1.067 121 A CA 0.103 52.039 52.037 -0.169 0.000 0.757 121 A CB 0.306 19.024 19.000 -0.469 0.000 0.996 121 A HN 0.304 nan 8.150 nan 0.000 0.504 122 K N 1.720 122.077 120.400 -0.071 0.000 2.374 122 K HA 0.183 4.502 4.320 -0.001 0.000 0.196 122 K C -0.410 176.146 176.600 -0.074 0.000 1.023 122 K CA 0.386 56.674 56.287 0.001 0.000 1.103 122 K CB 0.537 33.115 32.500 0.129 0.000 0.848 122 K HN 0.435 nan 8.250 nan 0.000 0.528 123 V N 2.470 122.214 119.914 -0.282 0.000 2.349 123 V HA 0.414 4.534 4.120 -0.001 0.000 0.284 123 V C -0.514 175.404 176.094 -0.294 0.000 1.014 123 V CA -0.851 61.318 62.300 -0.218 0.000 0.826 123 V CB 1.769 33.513 31.823 -0.132 0.000 1.009 123 V HN 0.067 nan 8.190 nan 0.000 0.431 124 I N 6.573 127.045 120.570 -0.165 0.000 2.498 124 I HA 0.632 4.801 4.170 -0.001 0.000 0.290 124 I C -2.241 173.829 176.117 -0.078 0.000 1.032 124 I CA -2.220 58.997 61.300 -0.139 0.000 1.073 124 I CB 2.885 40.823 38.000 -0.104 0.000 1.251 124 I HN 0.476 nan 8.210 nan 0.000 0.426 125 P HA 0.160 nan 4.420 nan 0.000 0.268 125 P C -0.985 176.233 177.300 -0.137 0.000 1.204 125 P CA -0.031 63.025 63.100 -0.074 0.000 0.768 125 P CB 0.372 32.056 31.700 -0.026 0.000 0.842 126 T N 6.126 120.548 114.554 -0.219 0.000 2.752 126 T HA 0.261 4.610 4.350 -0.001 0.000 0.295 126 T C -2.015 172.515 174.700 -0.283 0.000 0.923 126 T CA -0.922 60.942 62.100 -0.393 0.000 1.112 126 T CB 0.162 68.639 68.868 -0.651 0.000 0.884 126 T HN 0.358 nan 8.240 nan 0.000 0.525 127 P HA 0.349 nan 4.420 nan 0.000 0.278 127 P C 0.267 177.579 177.300 0.020 0.000 1.258 127 P CA -0.471 62.613 63.100 -0.027 0.000 0.811 127 P CB 1.282 33.000 31.700 0.031 0.000 1.063 128 E N 0.303 120.583 120.200 0.132 0.000 2.265 128 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 128 E C 1.216 177.947 176.600 0.219 0.000 0.996 128 E CA 1.453 57.992 56.400 0.232 0.000 0.832 128 E CB -0.480 29.314 29.700 0.157 0.000 0.756 128 E HN 0.561 nan 8.360 nan 0.000 0.491 129 D N -0.539 119.951 120.400 0.150 0.000 2.328 129 D HA -0.143 4.497 4.640 -0.001 0.000 0.226 129 D C -0.029 176.355 176.300 0.139 0.000 1.066 129 D CA -0.293 53.777 54.000 0.116 0.000 0.861 129 D CB -0.436 40.406 40.800 0.071 0.000 0.912 129 D HN 0.144 nan 8.370 nan 0.000 0.521 130 Y N 2.119 122.459 120.300 0.066 0.000 2.497 130 Y HA 0.263 4.813 4.550 -0.001 0.000 0.334 130 Y C -2.004 173.984 175.900 0.147 0.000 1.199 130 Y CA -1.915 56.213 58.100 0.046 0.000 1.425 130 Y CB 0.351 38.737 38.460 -0.124 0.000 1.291 130 Y HN -0.184 nan 8.280 nan 0.000 0.562 131 P HA 0.028 nan 4.420 nan 0.000 0.266 131 P C -1.108 176.123 177.300 -0.114 0.000 1.195 131 P CA 0.188 63.103 63.100 -0.307 0.000 0.768 131 P CB 0.391 31.896 31.700 -0.325 0.000 0.838 132 T N -0.412 113.995 114.554 -0.245 0.000 2.929 132 T HA 0.303 4.652 4.350 -0.001 0.000 0.331 132 T C -0.331 174.111 174.700 -0.431 0.000 1.120 132 T CA -0.545 61.436 62.100 -0.199 0.000 0.973 132 T CB -0.303 68.448 68.868 -0.195 0.000 1.036 132 T HN 0.321 nan 8.240 nan 0.000 0.502 133 H N 4.218 123.324 119.070 0.060 0.000 2.541 133 H HA 0.321 4.876 4.556 -0.001 0.000 0.246 133 H C -2.525 172.839 175.328 0.060 0.000 1.341 133 H CA -1.823 54.249 56.048 0.041 0.000 1.469 133 H CB 1.149 30.930 29.762 0.032 0.000 1.472 133 H HN 0.548 nan 8.280 nan 0.000 0.503 134 P HA 0.026 nan 4.420 nan 0.000 0.266 134 P C 1.153 178.510 177.300 0.095 0.000 1.195 134 P CA -0.003 63.150 63.100 0.087 0.000 0.768 134 P CB 1.266 32.990 31.700 0.040 0.000 0.838 135 I N -0.373 120.251 120.570 0.091 0.000 4.070 135 I HA 0.120 4.290 4.170 -0.001 0.000 0.328 135 I C 0.626 176.785 176.117 0.069 0.000 1.298 135 I CA -0.196 61.151 61.300 0.077 0.000 1.173 135 I CB 0.082 38.127 38.000 0.076 0.000 1.051 135 I HN 0.188 nan 8.210 nan 0.000 0.409 136 S N 0.836 116.582 115.700 0.077 0.000 2.593 136 S HA 0.531 5.000 4.470 -0.001 0.000 0.297 136 S C 0.754 175.408 174.600 0.090 0.000 1.112 136 S CA -0.829 57.422 58.200 0.085 0.000 1.043 136 S CB 1.971 65.232 63.200 0.102 0.000 1.054 136 S HN 0.292 nan 8.310 nan 0.000 0.516 137 L N 0.560 121.839 121.223 0.094 0.000 2.131 137 L HA -0.075 4.265 4.340 -0.001 0.000 0.210 137 L C 2.242 179.160 176.870 0.080 0.000 1.092 137 L CA 1.473 56.363 54.840 0.082 0.000 0.759 137 L CB -0.719 41.392 42.059 0.086 0.000 0.903 137 L HN 0.801 nan 8.230 nan 0.000 0.435 138 Y N 1.134 121.446 120.300 0.021 0.000 2.145 138 Y HA -0.163 4.386 4.550 -0.001 0.000 0.286 138 Y C 2.479 178.377 175.900 -0.003 0.000 1.145 138 Y CA 1.639 59.744 58.100 0.008 0.000 1.148 138 Y CB -0.509 37.948 38.460 -0.005 0.000 0.981 138 Y HN 0.068 nan 8.280 nan 0.000 0.507 139 G N -0.634 108.249 108.800 0.138 0.000 2.418 139 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 139 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 139 G C 1.806 176.698 174.900 -0.014 0.000 1.158 139 G CA 0.917 46.049 45.100 0.054 0.000 0.771 139 G HN 0.555 nan 8.290 nan 0.000 0.545 140 A N 1.244 124.067 122.820 0.004 0.000 1.930 140 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 140 A C 2.744 180.309 177.584 -0.031 0.000 1.175 140 A CA 2.467 54.502 52.037 -0.004 0.000 0.627 140 A CB -0.702 18.313 19.000 0.024 0.000 0.815 140 A HN 0.737 nan 8.150 nan 0.000 0.443 141 S N -0.409 115.248 115.700 -0.071 0.000 2.383 141 S HA -0.143 4.327 4.470 -0.001 0.000 0.227 141 S C 1.884 176.416 174.600 -0.114 0.000 1.026 141 S CA 1.335 59.471 58.200 -0.107 0.000 0.981 141 S CB -0.221 62.864 63.200 -0.191 0.000 0.818 141 S HN 0.408 nan 8.310 nan 0.000 0.472 142 K N 0.939 121.257 120.400 -0.137 0.000 2.103 142 K HA 0.171 4.491 4.320 -0.001 0.000 0.204 142 K C 2.103 178.713 176.600 0.016 0.000 1.052 142 K CA 0.784 57.051 56.287 -0.034 0.000 0.945 142 K CB -0.956 31.491 32.500 -0.088 0.000 0.722 142 K HN 0.420 nan 8.250 nan 0.000 0.443 143 L N 1.208 122.408 121.223 -0.039 0.000 2.083 143 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 143 L C 2.110 178.955 176.870 -0.043 0.000 1.083 143 L CA 1.792 56.602 54.840 -0.050 0.000 0.752 143 L CB -0.745 41.272 42.059 -0.069 0.000 0.899 143 L HN 0.120 nan 8.230 nan 0.000 0.433 144 A N -1.334 121.463 122.820 -0.038 0.000 1.902 144 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 144 A C 2.399 179.945 177.584 -0.064 0.000 1.181 144 A CA 1.809 53.823 52.037 -0.038 0.000 0.623 144 A CB -1.475 17.511 19.000 -0.024 0.000 0.818 144 A HN 0.614 nan 8.150 nan 0.000 0.443 145 C N -0.559 118.693 119.300 -0.081 0.000 2.413 145 C HA -0.106 4.353 4.460 -0.001 0.000 0.276 145 C C 2.654 177.488 174.990 -0.260 0.000 1.248 145 C CA 1.164 60.067 59.018 -0.192 0.000 1.742 145 C CB -1.308 26.315 27.740 -0.194 0.000 2.017 145 C HN 0.663 nan 8.230 nan 0.000 0.481 146 E N 0.908 121.033 120.200 -0.125 0.000 2.051 146 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 146 E C 2.418 178.965 176.600 -0.089 0.000 0.991 146 E CA 1.395 57.738 56.400 -0.095 0.000 0.799 146 E CB -0.312 29.375 29.700 -0.021 0.000 0.748 146 E HN 0.673 nan 8.360 nan 0.000 0.449 147 A N 1.518 124.299 122.820 -0.064 0.000 1.883 147 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 147 A C 2.252 179.832 177.584 -0.006 0.000 1.186 147 A CA 1.256 53.271 52.037 -0.036 0.000 0.624 147 A CB -0.804 18.179 19.000 -0.030 0.000 0.822 147 A HN 0.135 nan 8.150 nan 0.000 0.444 148 L N -0.708 120.505 121.223 -0.016 0.000 2.042 148 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 148 L C 2.538 179.439 176.870 0.051 0.000 1.076 148 L CA 1.451 56.318 54.840 0.044 0.000 0.749 148 L CB -0.587 41.457 42.059 -0.024 0.000 0.893 148 L HN 0.395 nan 8.230 nan 0.000 0.432 149 I N -0.305 120.211 120.570 -0.090 0.000 2.226 149 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 149 I C 2.602 178.727 176.117 0.013 0.000 1.100 149 I CA 1.327 62.572 61.300 -0.092 0.000 1.374 149 I CB -0.244 37.622 38.000 -0.223 0.000 1.057 149 I HN 0.310 nan 8.210 nan 0.000 0.413 150 E N 0.717 120.919 120.200 0.004 0.000 2.077 150 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 150 E C 2.244 178.929 176.600 0.141 0.000 0.989 150 E CA 1.534 57.963 56.400 0.049 0.000 0.800 150 E CB 0.125 29.837 29.700 0.021 0.000 0.746 150 E HN 0.318 nan 8.360 nan 0.000 0.452 151 S N -0.568 115.206 115.700 0.124 0.000 2.383 151 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 151 S C 1.535 176.198 174.600 0.105 0.000 1.026 151 S CA 0.780 59.042 58.200 0.104 0.000 0.981 151 S CB -0.307 62.946 63.200 0.087 0.000 0.818 151 S HN 0.363 nan 8.310 nan 0.000 0.472 152 Y N 1.062 121.403 120.300 0.068 0.000 2.242 152 Y HA -0.160 4.389 4.550 -0.001 0.000 0.291 152 Y C 2.783 178.731 175.900 0.080 0.000 1.137 152 Y CA 0.125 58.328 58.100 0.171 0.000 1.181 152 Y CB -0.877 37.680 38.460 0.162 0.000 0.989 152 Y HN 0.289 nan 8.280 nan 0.000 0.527 153 C N -1.014 118.356 119.300 0.117 0.000 2.413 153 C HA -0.216 4.243 4.460 -0.001 0.000 0.276 153 C C 2.680 177.570 174.990 -0.167 0.000 1.236 153 C CA 1.230 60.212 59.018 -0.061 0.000 1.735 153 C CB -1.098 26.533 27.740 -0.182 0.000 2.031 153 C HN 0.573 nan 8.230 nan 0.000 0.474 154 H N -0.376 118.636 119.070 -0.098 0.000 2.403 154 H HA -0.059 4.496 4.556 -0.001 0.000 0.298 154 H C 2.326 177.520 175.328 -0.223 0.000 1.059 154 H CA 1.865 57.829 56.048 -0.140 0.000 1.363 154 H CB -0.445 29.238 29.762 -0.132 0.000 1.410 154 H HN 0.464 nan 8.280 nan 0.000 0.528 155 T N 0.367 114.775 114.554 -0.242 0.000 2.896 155 T HA -0.046 4.303 4.350 -0.001 0.000 0.263 155 T C 0.857 175.073 174.700 -0.807 0.000 1.050 155 T CA 0.814 62.538 62.100 -0.628 0.000 1.140 155 T CB -0.087 68.163 68.868 -1.030 0.000 0.877 155 T HN 0.126 nan 8.240 nan 0.000 0.457 156 F N 1.090 120.962 119.950 -0.130 0.000 2.735 156 F HA 0.368 4.895 4.527 -0.001 0.000 0.304 156 F C 0.248 176.012 175.800 -0.061 0.000 1.119 156 F CA -1.394 56.545 58.000 -0.102 0.000 1.280 156 F CB -0.256 38.669 39.000 -0.125 0.000 0.994 156 F HN -0.038 nan 8.300 nan 0.000 0.520 157 D N 1.751 122.157 120.400 0.011 0.000 2.927 157 D HA -0.219 4.420 4.640 -0.001 0.000 0.236 157 D C -0.426 175.873 176.300 -0.001 0.000 1.163 157 D CA 0.786 54.775 54.000 -0.019 0.000 0.801 157 D CB -0.555 40.242 40.800 -0.005 0.000 0.975 157 D HN 0.276 nan 8.370 nan 0.000 0.413 158 M N 0.518 120.100 119.600 -0.030 0.000 2.761 158 M HA 0.441 4.921 4.480 -0.001 0.000 0.305 158 M C 0.018 176.235 176.300 -0.139 0.000 1.235 158 M CA -0.888 54.394 55.300 -0.029 0.000 0.850 158 M CB 2.346 34.966 32.600 0.034 0.000 1.744 158 M HN 0.164 nan 8.290 nan 0.000 0.480 159 Q N 0.670 120.369 119.800 -0.169 0.000 2.375 159 Q HA 0.816 5.156 4.340 -0.001 0.000 0.271 159 Q C -2.055 173.637 176.000 -0.515 0.000 1.074 159 Q CA -0.574 54.991 55.803 -0.398 0.000 0.808 159 Q CB 2.588 31.081 28.738 -0.409 0.000 1.327 159 Q HN 0.838 nan 8.270 nan 0.000 0.441 160 A N 3.297 125.686 122.820 -0.719 0.000 2.498 160 A HA 0.781 5.100 4.320 -0.001 0.000 0.298 160 A C -1.962 175.188 177.584 -0.724 0.000 1.075 160 A CA -0.593 51.139 52.037 -0.507 0.000 0.714 160 A CB 1.467 20.328 19.000 -0.232 0.000 1.299 160 A HN 0.732 nan 8.150 nan 0.000 0.407 161 W N 1.939 123.158 121.300 -0.136 0.000 2.587 161 W HA 0.483 5.142 4.660 -0.001 0.000 0.324 161 W C -1.296 175.031 176.519 -0.319 0.000 1.008 161 W CA -0.371 56.831 57.345 -0.238 0.000 1.265 161 W CB 1.550 30.921 29.460 -0.149 0.000 1.328 161 W HN 0.429 nan 8.180 nan 0.000 0.432 162 I N 3.716 124.138 120.570 -0.246 0.000 2.378 162 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 162 I C -0.943 174.989 176.117 -0.309 0.000 0.992 162 I CA -0.957 60.265 61.300 -0.130 0.000 1.154 162 I CB 1.304 39.291 38.000 -0.021 0.000 1.315 162 I HN 0.196 nan 8.210 nan 0.000 0.448 163 Y N 5.330 125.716 120.300 0.142 0.000 2.335 163 Y HA 0.529 5.078 4.550 -0.001 0.000 0.338 163 Y C 0.018 175.937 175.900 0.031 0.000 0.977 163 Y CA -0.755 57.463 58.100 0.197 0.000 1.114 163 Y CB 1.472 40.120 38.460 0.314 0.000 1.182 163 Y HN 0.387 nan 8.280 nan 0.000 0.463 164 R N 4.347 124.968 120.500 0.202 0.000 2.393 164 R HA 0.688 5.027 4.340 -0.001 0.000 0.310 164 R C -1.423 174.964 176.300 0.145 0.000 0.968 164 R CA -0.598 55.486 56.100 -0.025 0.000 0.867 164 R CB 1.112 31.425 30.300 0.022 0.000 1.124 164 R HN 0.653 nan 8.270 nan 0.000 0.450 165 F N -0.492 119.512 119.950 0.090 0.000 2.926 165 F HA 0.842 5.368 4.527 -0.001 0.000 0.321 165 F C -1.681 174.151 175.800 0.054 0.000 1.168 165 F CA -1.392 56.657 58.000 0.082 0.000 0.890 165 F CB 0.985 40.021 39.000 0.060 0.000 1.357 165 F HN 0.542 nan 8.300 nan 0.000 0.468 166 A N 0.419 123.451 122.820 0.353 0.000 2.609 166 A HA 0.697 5.016 4.320 -0.001 0.000 0.291 166 A C -1.174 176.492 177.584 0.137 0.000 1.096 166 A CA -0.885 51.267 52.037 0.191 0.000 0.684 166 A CB 0.774 19.808 19.000 0.057 0.000 1.282 166 A HN 1.281 nan 8.150 nan 0.000 0.412 167 N N -0.725 118.002 118.700 0.046 0.000 2.667 167 N HA -0.129 4.610 4.740 -0.001 0.000 0.263 167 N C -0.509 175.064 175.510 0.104 0.000 1.038 167 N CA 1.046 54.055 53.050 -0.068 0.000 0.749 167 N CB -1.264 36.863 38.487 -0.599 0.000 0.892 167 N HN 0.685 nan 8.380 nan 0.000 0.546 168 V N 1.813 121.852 119.914 0.208 0.000 2.432 168 V HA 0.527 4.646 4.120 -0.001 0.000 0.275 168 V C 1.112 177.376 176.094 0.284 0.000 1.043 168 V CA -0.633 61.795 62.300 0.214 0.000 0.925 168 V CB 1.270 33.187 31.823 0.157 0.000 0.985 168 V HN 0.343 nan 8.190 nan 0.000 0.466 169 I N 1.824 122.529 120.570 0.226 0.000 2.892 169 I HA 1.105 5.274 4.170 -0.001 0.000 0.306 169 I C 0.149 176.295 176.117 0.048 0.000 1.078 169 I CA -0.659 60.699 61.300 0.096 0.000 1.032 169 I CB 2.446 40.515 38.000 0.115 0.000 1.229 169 I HN 0.812 nan 8.210 nan 0.000 0.435 170 G N 2.295 111.049 108.800 -0.076 0.000 2.369 170 G HA2 0.101 4.060 3.960 -0.001 0.000 0.293 170 G HA3 0.101 4.060 3.960 -0.001 0.000 0.293 170 G C -1.366 173.514 174.900 -0.033 0.000 1.301 170 G CA -1.123 43.938 45.100 -0.065 0.000 0.913 170 G HN 0.981 nan 8.290 nan 0.000 0.540 171 R N 0.338 120.877 120.500 0.066 0.000 2.523 171 R HA 0.305 4.644 4.340 -0.001 0.000 0.281 171 R C 1.293 177.662 176.300 0.115 0.000 0.969 171 R CA 1.519 57.663 56.100 0.072 0.000 1.093 171 R CB -0.091 30.269 30.300 0.101 0.000 0.917 171 R HN 0.808 nan 8.270 nan 0.000 0.408 172 R N 0.054 120.496 120.500 -0.097 0.000 3.489 172 R HA -0.155 4.184 4.340 -0.001 0.000 0.489 172 R C -0.429 175.772 176.300 -0.166 0.000 0.770 172 R CA 1.279 57.241 56.100 -0.229 0.000 1.404 172 R CB -1.824 28.243 30.300 -0.388 0.000 2.091 172 R HN 0.814 nan 8.270 nan 0.000 0.456 173 S N -1.050 114.325 115.700 -0.542 0.000 2.554 173 S HA 0.450 4.919 4.470 -0.001 0.000 0.278 173 S C 0.512 174.833 174.600 -0.465 0.000 1.242 173 S CA 0.117 57.818 58.200 -0.833 0.000 1.051 173 S CB 2.215 64.324 63.200 -1.819 0.000 0.986 173 S HN 0.164 nan 8.310 nan 0.000 0.502 174 T N 0.954 115.299 114.554 -0.348 0.000 3.170 174 T HA 0.187 4.537 4.350 -0.001 0.000 0.288 174 T C -0.328 174.037 174.700 -0.559 0.000 0.992 174 T CA -0.496 61.311 62.100 -0.489 0.000 0.909 174 T CB -0.470 68.118 68.868 -0.465 0.000 1.133 174 T HN 0.888 nan 8.240 nan 0.000 0.530 175 H N -0.730 118.139 119.070 -0.334 0.000 2.495 175 H HA 0.744 5.299 4.556 -0.001 0.000 0.348 175 H C 0.172 175.448 175.328 -0.087 0.000 1.113 175 H CA -0.536 55.398 56.048 -0.190 0.000 1.195 175 H CB 1.533 31.212 29.762 -0.139 0.000 1.521 175 H HN 0.324 nan 8.280 nan 0.000 0.509 176 G N 0.615 109.420 108.800 0.007 0.000 2.359 176 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.314 176 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.314 176 G C 0.285 175.172 174.900 -0.022 0.000 1.364 176 G CA -0.289 44.803 45.100 -0.013 0.000 0.978 176 G HN 0.432 nan 8.290 nan 0.000 0.615 177 V N 0.351 120.226 119.914 -0.064 0.000 2.287 177 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 177 V C 2.942 178.856 176.094 -0.301 0.000 1.053 177 V CA 2.492 64.629 62.300 -0.273 0.000 1.027 177 V CB -0.871 30.829 31.823 -0.205 0.000 0.646 177 V HN 0.614 nan 8.190 nan 0.000 0.447 178 I N -0.785 119.734 120.570 -0.086 0.000 2.127 178 I HA -0.268 3.901 4.170 -0.001 0.000 0.241 178 I C 2.355 178.503 176.117 0.053 0.000 1.075 178 I CA 1.862 63.180 61.300 0.030 0.000 1.334 178 I CB -0.839 37.161 38.000 -0.001 0.000 1.040 178 I HN 0.363 nan 8.210 nan 0.000 0.405 179 Y N 1.752 122.007 120.300 -0.076 0.000 2.165 179 Y HA -0.314 4.236 4.550 -0.001 0.000 0.286 179 Y C 2.255 178.134 175.900 -0.035 0.000 1.155 179 Y CA 1.944 60.013 58.100 -0.053 0.000 1.164 179 Y CB -0.453 37.964 38.460 -0.072 0.000 0.978 179 Y HN 0.262 nan 8.280 nan 0.000 0.513 180 D N -0.450 119.879 120.400 -0.117 0.000 2.117 180 D HA -0.179 4.460 4.640 -0.001 0.000 0.198 180 D C 2.098 178.328 176.300 -0.116 0.000 0.982 180 D CA 1.269 55.153 54.000 -0.193 0.000 0.828 180 D CB -0.608 40.080 40.800 -0.188 0.000 0.967 180 D HN 0.314 nan 8.370 nan 0.000 0.464 181 F N 1.237 121.126 119.950 -0.101 0.000 2.102 181 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 181 F C 2.498 178.232 175.800 -0.109 0.000 1.105 181 F CA 0.213 58.159 58.000 -0.091 0.000 1.239 181 F CB -0.825 38.130 39.000 -0.074 0.000 0.991 181 F HN -0.061 nan 8.300 nan 0.000 0.474 182 I N -1.030 119.578 120.570 0.064 0.000 2.226 182 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 182 I C 2.439 178.491 176.117 -0.109 0.000 1.100 182 I CA 0.896 62.177 61.300 -0.032 0.000 1.374 182 I CB -0.368 37.602 38.000 -0.050 0.000 1.057 182 I HN 0.077 nan 8.210 nan 0.000 0.413 183 M N 0.661 120.117 119.600 -0.241 0.000 2.067 183 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 183 M C 2.258 178.490 176.300 -0.114 0.000 1.069 183 M CA 1.874 57.021 55.300 -0.255 0.000 1.117 183 M CB -1.062 31.282 32.600 -0.428 0.000 1.334 183 M HN 0.179 nan 8.290 nan 0.000 0.407 184 K N -0.267 120.095 120.400 -0.064 0.000 2.097 184 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 184 K C 1.957 178.554 176.600 -0.005 0.000 1.050 184 K CA 0.873 57.152 56.287 -0.013 0.000 0.938 184 K CB -0.347 32.175 32.500 0.038 0.000 0.718 184 K HN 0.100 nan 8.250 nan 0.000 0.442 185 L N 1.589 122.813 121.223 0.000 0.000 2.201 185 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 185 L C 1.745 178.601 176.870 -0.023 0.000 1.105 185 L CA 1.697 56.531 54.840 -0.010 0.000 0.775 185 L CB -0.210 41.844 42.059 -0.010 0.000 0.913 185 L HN -0.106 nan 8.230 nan 0.000 0.440 186 K N -0.877 119.504 120.400 -0.032 0.000 2.439 186 K HA -0.024 4.295 4.320 -0.001 0.000 0.197 186 K C 1.963 178.548 176.600 -0.025 0.000 1.041 186 K CA 0.757 57.025 56.287 -0.032 0.000 0.970 186 K CB 0.045 32.519 32.500 -0.043 0.000 0.773 186 K HN 0.317 nan 8.250 nan 0.000 0.479 187 R N -0.627 119.859 120.500 -0.023 0.000 2.041 187 R HA 0.103 4.442 4.340 -0.001 0.000 0.221 187 R C 0.469 176.760 176.300 -0.015 0.000 1.196 187 R CA 0.578 56.668 56.100 -0.017 0.000 0.969 187 R CB -0.199 30.092 30.300 -0.014 0.000 0.858 187 R HN -0.034 nan 8.270 nan 0.000 0.444 188 N N 1.871 120.562 118.700 -0.015 0.000 2.621 188 N HA 0.137 4.876 4.740 -0.001 0.000 0.237 188 N C -2.161 173.335 175.510 -0.023 0.000 0.997 188 N CA -1.972 51.068 53.050 -0.017 0.000 0.918 188 N CB 1.528 40.007 38.487 -0.014 0.000 1.122 188 N HN -0.000 nan 8.380 nan 0.000 0.510 189 P HA 0.045 nan 4.420 nan 0.000 0.247 189 P C 0.200 177.472 177.300 -0.047 0.000 1.225 189 P CA 0.737 63.816 63.100 -0.034 0.000 0.768 189 P CB 0.513 32.194 31.700 -0.031 0.000 1.020 190 E N -0.488 119.684 120.200 -0.046 0.000 2.562 190 E HA 0.127 4.476 4.350 -0.001 0.000 0.214 190 E C 0.010 176.570 176.600 -0.067 0.000 0.979 190 E CA -0.013 56.351 56.400 -0.060 0.000 1.002 190 E CB 0.648 30.319 29.700 -0.049 0.000 1.048 190 E HN 0.199 nan 8.360 nan 0.000 0.488 191 E N 1.115 121.284 120.200 -0.051 0.000 2.313 191 E HA 0.221 4.571 4.350 -0.001 0.000 0.280 191 E C -1.976 174.610 176.600 -0.022 0.000 0.898 191 E CA -0.567 55.806 56.400 -0.044 0.000 0.803 191 E CB 1.280 30.962 29.700 -0.029 0.000 1.286 191 E HN -0.054 nan 8.360 nan 0.000 0.401 192 L N 4.074 125.293 121.223 -0.007 0.000 2.305 192 L HA 0.454 4.794 4.340 -0.001 0.000 0.284 192 L C -0.730 176.136 176.870 -0.007 0.000 1.013 192 L CA -0.293 54.556 54.840 0.016 0.000 0.819 192 L CB 1.597 43.677 42.059 0.036 0.000 1.227 192 L HN 0.598 nan 8.230 nan 0.000 0.417 193 E N 5.696 125.899 120.200 0.004 0.000 2.194 193 E HA 0.390 4.739 4.350 -0.001 0.000 0.284 193 E C -1.247 175.355 176.600 0.004 0.000 1.035 193 E CA -0.340 56.051 56.400 -0.014 0.000 0.836 193 E CB 0.688 30.400 29.700 0.020 0.000 1.070 193 E HN 0.696 nan 8.360 nan 0.000 0.401 194 I N 5.367 125.866 120.570 -0.118 0.000 2.406 194 I HA 0.170 4.340 4.170 -0.001 0.000 0.290 194 I C -0.112 176.038 176.117 0.055 0.000 0.999 194 I CA -1.100 60.170 61.300 -0.049 0.000 1.124 194 I CB 1.323 39.119 38.000 -0.340 0.000 1.289 194 I HN 0.454 nan 8.210 nan 0.000 0.441 195 L N 5.052 126.333 121.223 0.098 0.000 2.543 195 L HA 0.130 4.469 4.340 -0.001 0.000 0.285 195 L C 1.337 178.301 176.870 0.156 0.000 1.236 195 L CA 1.124 56.026 54.840 0.102 0.000 0.871 195 L CB -0.927 41.172 42.059 0.066 0.000 1.121 195 L HN 0.967 nan 8.230 nan 0.000 0.501 196 G N 3.974 112.862 108.800 0.146 0.000 2.581 196 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.289 196 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.289 196 G C 0.781 175.820 174.900 0.231 0.000 1.303 196 G CA 0.428 45.615 45.100 0.145 0.000 0.931 196 G HN 0.929 nan 8.290 nan 0.000 0.555 197 N N 1.697 120.459 118.700 0.104 0.000 2.449 197 N HA 0.215 4.954 4.740 -0.001 0.000 0.191 197 N C 1.649 177.197 175.510 0.063 0.000 1.161 197 N CA 1.465 54.478 53.050 -0.061 0.000 0.863 197 N CB -0.234 38.158 38.487 -0.157 0.000 0.980 197 N HN 2.332 nan 8.380 nan 0.000 0.458 198 G N 1.036 109.968 108.800 0.220 0.000 2.341 198 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.292 198 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.292 198 G C 0.420 175.388 174.900 0.113 0.000 1.021 198 G CA 0.340 45.564 45.100 0.207 0.000 0.905 198 G HN 0.410 nan 8.290 nan 0.000 0.508 199 E N -0.383 119.854 120.200 0.062 0.000 2.474 199 E HA 0.022 4.371 4.350 -0.001 0.000 0.195 199 E C 1.235 177.863 176.600 0.047 0.000 1.039 199 E CA 0.127 56.550 56.400 0.038 0.000 0.881 199 E CB 0.177 29.881 29.700 0.007 0.000 0.970 199 E HN 0.862 nan 8.360 nan 0.000 0.486 200 Q N 1.291 121.127 119.800 0.061 0.000 2.255 200 Q HA 0.053 4.392 4.340 -0.001 0.000 0.280 200 Q C 0.140 176.184 176.000 0.073 0.000 1.068 200 Q CA 0.105 55.945 55.803 0.061 0.000 0.911 200 Q CB 0.253 29.031 28.738 0.067 0.000 1.157 200 Q HN -0.119 nan 8.270 nan 0.000 0.380 201 N N 2.652 121.389 118.700 0.062 0.000 2.530 201 N HA 0.193 4.933 4.740 -0.001 0.000 0.277 201 N C -0.894 174.665 175.510 0.083 0.000 1.168 201 N CA 0.028 53.121 53.050 0.072 0.000 0.979 201 N CB 0.727 39.244 38.487 0.051 0.000 1.141 201 N HN 0.337 nan 8.380 nan 0.000 0.459 202 K N 0.893 121.368 120.400 0.124 0.000 2.619 202 K HA 0.133 4.452 4.320 -0.001 0.000 0.251 202 K C -1.134 175.543 176.600 0.128 0.000 0.987 202 K CA -0.511 55.839 56.287 0.105 0.000 0.844 202 K CB 1.555 34.184 32.500 0.215 0.000 1.237 202 K HN 0.429 nan 8.250 nan 0.000 0.447 203 S N 3.029 118.730 115.700 0.002 0.000 2.499 203 S HA 0.484 4.953 4.470 -0.001 0.000 0.275 203 S C -0.867 173.687 174.600 -0.077 0.000 1.257 203 S CA -0.143 58.085 58.200 0.047 0.000 1.050 203 S CB 0.104 63.329 63.200 0.042 0.000 0.937 203 S HN 0.357 nan 8.310 nan 0.000 0.490 204 Y N 3.334 123.688 120.300 0.091 0.000 2.485 204 Y HA 0.624 5.173 4.550 -0.001 0.000 0.345 204 Y C 0.091 176.065 175.900 0.123 0.000 0.998 204 Y CA -0.875 57.285 58.100 0.101 0.000 1.059 204 Y CB 1.652 40.164 38.460 0.087 0.000 1.234 204 Y HN 0.636 nan 8.280 nan 0.000 0.461 205 I N 2.808 123.533 120.570 0.258 0.000 2.465 205 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 205 I C -1.410 174.845 176.117 0.229 0.000 1.014 205 I CA -0.913 60.520 61.300 0.222 0.000 1.093 205 I CB 0.981 39.062 38.000 0.135 0.000 1.267 205 I HN 0.620 nan 8.210 nan 0.000 0.431 206 Y N 6.955 127.324 120.300 0.115 0.000 2.346 206 Y HA 0.110 4.659 4.550 -0.001 0.000 0.330 206 Y C 0.981 176.883 175.900 0.004 0.000 1.178 206 Y CA 0.019 58.149 58.100 0.049 0.000 1.331 206 Y CB 1.089 39.539 38.460 -0.016 0.000 1.253 206 Y HN 0.714 nan 8.280 nan 0.000 0.529 207 I N 3.086 123.246 120.570 -0.682 0.000 2.185 207 I HA -0.344 3.825 4.170 -0.001 0.000 0.246 207 I C 2.274 178.108 176.117 -0.472 0.000 1.088 207 I CA 2.516 63.410 61.300 -0.677 0.000 1.347 207 I CB -0.755 36.661 38.000 -0.973 0.000 1.041 207 I HN 0.779 nan 8.210 nan 0.000 0.415 208 S N -0.682 114.839 115.700 -0.299 0.000 2.383 208 S HA -0.180 4.289 4.470 -0.001 0.000 0.227 208 S C 1.853 176.515 174.600 0.103 0.000 1.026 208 S CA 1.289 59.496 58.200 0.011 0.000 0.981 208 S CB -0.711 62.645 63.200 0.261 0.000 0.818 208 S HN 0.517 nan 8.310 nan 0.000 0.472 209 D N 0.790 121.314 120.400 0.207 0.000 2.183 209 D HA -0.019 4.620 4.640 -0.001 0.000 0.203 209 D C 2.134 178.498 176.300 0.106 0.000 0.969 209 D CA 0.904 55.082 54.000 0.297 0.000 0.842 209 D CB -0.612 40.424 40.800 0.394 0.000 0.957 209 D HN 0.520 nan 8.370 nan 0.000 0.484 210 C N 0.258 119.490 119.300 -0.114 0.000 2.453 210 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 210 C C 2.800 177.561 174.990 -0.382 0.000 1.262 210 C CA 0.554 59.350 59.018 -0.371 0.000 1.718 210 C CB -0.890 26.527 27.740 -0.538 0.000 2.031 210 C HN 0.098 nan 8.230 nan 0.000 0.480 211 V N 1.433 121.182 119.914 -0.276 0.000 2.295 211 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 211 V C 2.287 178.303 176.094 -0.130 0.000 1.049 211 V CA 2.510 64.692 62.300 -0.196 0.000 1.024 211 V CB -0.777 30.952 31.823 -0.156 0.000 0.648 211 V HN 0.515 nan 8.190 nan 0.000 0.447 212 D N 0.402 120.776 120.400 -0.044 0.000 2.178 212 D HA -0.104 4.535 4.640 -0.001 0.000 0.201 212 D C 2.201 178.442 176.300 -0.099 0.000 0.980 212 D CA 1.554 55.590 54.000 0.059 0.000 0.842 212 D CB -0.269 40.677 40.800 0.243 0.000 0.948 212 D HN 0.452 nan 8.370 nan 0.000 0.472 213 A N 0.634 123.177 122.820 -0.462 0.000 1.898 213 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 213 A C 2.268 179.412 177.584 -0.734 0.000 1.181 213 A CA 1.184 52.516 52.037 -1.174 0.000 0.620 213 A CB -0.489 17.606 19.000 -1.509 0.000 0.819 213 A HN 0.134 nan 8.150 nan 0.000 0.442 214 M N -0.638 118.537 119.600 -0.707 0.000 2.117 214 M HA -0.101 4.378 4.480 -0.001 0.000 0.262 214 M C 2.128 178.295 176.300 -0.223 0.000 1.065 214 M CA 1.364 56.133 55.300 -0.885 0.000 1.114 214 M CB -0.540 31.688 32.600 -0.619 0.000 1.361 214 M HN 0.360 nan 8.290 nan 0.000 0.408 215 L N -1.209 120.008 121.223 -0.011 0.000 2.046 215 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 215 L C 2.452 179.335 176.870 0.021 0.000 1.077 215 L CA 1.258 56.158 54.840 0.099 0.000 0.747 215 L CB -0.615 41.495 42.059 0.084 0.000 0.896 215 L HN 0.170 nan 8.230 nan 0.000 0.432 216 F N 0.803 120.676 119.950 -0.128 0.000 2.134 216 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 216 F C 2.326 178.055 175.800 -0.118 0.000 1.097 216 F CA 1.537 59.477 58.000 -0.100 0.000 1.264 216 F CB -0.458 38.476 39.000 -0.110 0.000 1.001 216 F HN 0.010 nan 8.300 nan 0.000 0.479 217 G N 0.186 109.027 108.800 0.068 0.000 2.501 217 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.220 217 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.220 217 G C 1.617 176.639 174.900 0.203 0.000 1.114 217 G CA 0.720 45.851 45.100 0.053 0.000 0.757 217 G HN 0.411 nan 8.290 nan 0.000 0.559 218 L N -0.355 120.810 121.223 -0.098 0.000 2.450 218 L HA -0.031 4.308 4.340 -0.001 0.000 0.224 218 L C 2.917 179.735 176.870 -0.086 0.000 1.149 218 L CA 0.491 55.014 54.840 -0.527 0.000 0.816 218 L CB -0.256 41.447 42.059 -0.593 0.000 0.932 218 L HN 0.234 nan 8.230 nan 0.000 0.449 219 R N 0.287 120.793 120.500 0.009 0.000 2.189 219 R HA -0.002 4.337 4.340 -0.001 0.000 0.223 219 R C 1.251 177.707 176.300 0.259 0.000 1.092 219 R CA 0.462 56.596 56.100 0.057 0.000 0.989 219 R CB -0.435 29.814 30.300 -0.086 0.000 0.876 219 R HN 0.302 nan 8.270 nan 0.000 0.457 220 G N 1.048 110.130 108.800 0.471 0.000 2.305 220 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.243 220 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.243 220 G C -0.514 174.636 174.900 0.417 0.000 1.288 220 G CA -0.087 45.330 45.100 0.527 0.000 0.901 220 G HN 0.085 nan 8.290 nan 0.000 0.516 221 D N 0.616 121.145 120.400 0.215 0.000 2.593 221 D HA 0.141 4.780 4.640 -0.001 0.000 0.241 221 D C 0.556 176.858 176.300 0.002 0.000 1.257 221 D CA -0.251 53.826 54.000 0.128 0.000 0.828 221 D CB 0.233 41.105 40.800 0.120 0.000 1.049 221 D HN 0.290 nan 8.370 nan 0.000 0.490 222 E N -0.027 120.132 120.200 -0.068 0.000 2.312 222 E HA 0.179 4.529 4.350 -0.001 0.000 0.259 222 E C 1.145 177.598 176.600 -0.246 0.000 1.122 222 E CA -0.345 55.977 56.400 -0.130 0.000 0.922 222 E CB 0.945 30.561 29.700 -0.141 0.000 1.109 222 E HN 0.086 nan 8.360 nan 0.000 0.442 223 R N 0.184 120.537 120.500 -0.245 0.000 2.092 223 R HA -0.032 4.307 4.340 -0.001 0.000 0.231 223 R C 0.141 176.182 176.300 -0.432 0.000 1.119 223 R CA 0.930 56.823 56.100 -0.345 0.000 0.970 223 R CB 0.291 30.349 30.300 -0.403 0.000 0.864 223 R HN 0.192 nan 8.270 nan 0.000 0.440 224 V N 2.037 121.743 119.914 -0.347 0.000 2.443 224 V HA 0.260 4.379 4.120 -0.001 0.000 0.293 224 V C -1.424 174.449 176.094 -0.368 0.000 1.021 224 V CA -0.948 61.142 62.300 -0.351 0.000 0.848 224 V CB 1.570 33.277 31.823 -0.194 0.000 0.998 224 V HN 0.278 nan 8.190 nan 0.000 0.424 225 N N 5.104 123.507 118.700 -0.494 0.000 2.446 225 N HA 0.687 5.426 4.740 -0.001 0.000 0.265 225 N C -0.990 174.158 175.510 -0.604 0.000 0.975 225 N CA -0.399 52.324 53.050 -0.545 0.000 0.928 225 N CB 1.844 40.069 38.487 -0.437 0.000 1.160 225 N HN 0.584 nan 8.380 nan 0.000 0.495 226 I N 2.606 122.778 120.570 -0.663 0.000 2.362 226 I HA 0.450 4.619 4.170 -0.001 0.000 0.289 226 I C -1.017 174.781 176.117 -0.531 0.000 0.994 226 I CA -0.643 60.375 61.300 -0.471 0.000 1.158 226 I CB 0.656 38.519 38.000 -0.228 0.000 1.315 226 I HN 0.281 nan 8.210 nan 0.000 0.451 227 F N 3.772 123.690 119.950 -0.054 0.000 2.556 227 F HA 0.439 4.966 4.527 -0.001 0.000 0.314 227 F C 0.230 176.139 175.800 0.180 0.000 1.106 227 F CA -0.927 57.122 58.000 0.082 0.000 0.911 227 F CB 1.372 40.453 39.000 0.135 0.000 1.190 227 F HN 0.346 nan 8.300 nan 0.000 0.448 228 N N 2.465 121.410 118.700 0.408 0.000 2.515 228 N HA 0.583 5.322 4.740 -0.001 0.000 0.279 228 N C -0.778 174.927 175.510 0.325 0.000 1.164 228 N CA -0.148 53.113 53.050 0.352 0.000 0.982 228 N CB 1.349 40.010 38.487 0.291 0.000 1.170 228 N HN 0.483 nan 8.380 nan 0.000 0.474 229 I N -0.223 120.538 120.570 0.318 0.000 2.730 229 I HA 0.690 4.859 4.170 -0.001 0.000 0.298 229 I C 0.562 176.817 176.117 0.229 0.000 1.089 229 I CA -0.658 60.748 61.300 0.177 0.000 1.041 229 I CB 2.298 40.319 38.000 0.034 0.000 1.235 229 I HN 0.552 nan 8.210 nan 0.000 0.423 230 G N 2.293 111.237 108.800 0.240 0.000 2.322 230 G HA2 0.386 4.345 3.960 -0.001 0.000 0.295 230 G HA3 0.386 4.345 3.960 -0.001 0.000 0.295 230 G C -1.352 173.704 174.900 0.262 0.000 1.369 230 G CA -0.330 44.905 45.100 0.225 0.000 0.821 230 G HN 0.690 nan 8.290 nan 0.000 0.536 231 S N -0.970 114.842 115.700 0.188 0.000 2.730 231 S HA 0.559 5.029 4.470 -0.001 0.000 0.284 231 S C 0.613 175.272 174.600 0.098 0.000 1.153 231 S CA -0.251 58.038 58.200 0.148 0.000 0.995 231 S CB 1.996 65.287 63.200 0.152 0.000 1.058 231 S HN 0.550 nan 8.310 nan 0.000 0.552 232 E N 0.962 121.191 120.200 0.048 0.000 2.347 232 E HA 0.015 4.364 4.350 -0.001 0.000 0.196 232 E C -0.009 176.613 176.600 0.036 0.000 1.008 232 E CA 0.965 57.380 56.400 0.026 0.000 0.852 232 E CB -0.225 29.465 29.700 -0.017 0.000 0.783 232 E HN 0.845 nan 8.360 nan 0.000 0.505 233 D N -1.203 119.229 120.400 0.053 0.000 2.846 233 D HA 0.306 4.945 4.640 -0.001 0.000 0.273 233 D C -0.150 176.195 176.300 0.076 0.000 1.145 233 D CA -0.698 53.334 54.000 0.054 0.000 1.091 233 D CB 0.561 41.388 40.800 0.045 0.000 1.364 233 D HN -0.258 nan 8.370 nan 0.000 0.613 234 Q N -1.068 118.777 119.800 0.075 0.000 2.587 234 Q HA 0.732 5.071 4.340 -0.001 0.000 0.293 234 Q C -1.109 174.954 176.000 0.106 0.000 1.083 234 Q CA -1.096 54.766 55.803 0.098 0.000 0.792 234 Q CB 3.113 31.894 28.738 0.071 0.000 1.484 234 Q HN 0.565 nan 8.270 nan 0.000 0.446 235 I N -0.172 120.480 120.570 0.137 0.000 2.752 235 I HA 0.385 4.554 4.170 -0.001 0.000 0.295 235 I C -1.541 174.646 176.117 0.117 0.000 1.219 235 I CA -0.654 60.712 61.300 0.111 0.000 1.030 235 I CB 1.963 40.023 38.000 0.101 0.000 1.259 235 I HN 0.462 nan 8.210 nan 0.000 0.423 236 K N 4.199 124.647 120.400 0.080 0.000 2.154 236 K HA 0.273 4.592 4.320 -0.001 0.000 0.264 236 K C 0.790 177.440 176.600 0.083 0.000 1.008 236 K CA -0.557 55.777 56.287 0.079 0.000 0.937 236 K CB 1.732 34.266 32.500 0.056 0.000 1.002 236 K HN 0.462 nan 8.250 nan 0.000 0.469 237 V N 2.348 122.324 119.914 0.102 0.000 2.332 237 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 237 V C 2.329 178.459 176.094 0.059 0.000 1.055 237 V CA 1.737 64.114 62.300 0.130 0.000 1.038 237 V CB -0.537 31.374 31.823 0.147 0.000 0.651 237 V HN 0.792 nan 8.190 nan 0.000 0.450 238 K N 0.206 120.612 120.400 0.010 0.000 2.026 238 K HA -0.262 4.057 4.320 -0.001 0.000 0.208 238 K C 2.394 178.905 176.600 -0.147 0.000 1.048 238 K CA 1.757 57.972 56.287 -0.120 0.000 0.929 238 K CB -0.124 32.387 32.500 0.019 0.000 0.713 238 K HN 0.224 nan 8.250 nan 0.000 0.439 239 R N 1.145 121.624 120.500 -0.035 0.000 2.096 239 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 239 R C 2.029 178.305 176.300 -0.041 0.000 1.127 239 R CA 1.219 57.309 56.100 -0.017 0.000 0.968 239 R CB -0.459 29.849 30.300 0.013 0.000 0.861 239 R HN 0.244 nan 8.270 nan 0.000 0.440 240 I N 0.486 121.039 120.570 -0.029 0.000 2.179 240 I HA -0.190 3.979 4.170 -0.001 0.000 0.242 240 I C 2.247 178.309 176.117 -0.092 0.000 1.088 240 I CA 1.632 62.924 61.300 -0.014 0.000 1.357 240 I CB -1.642 36.421 38.000 0.106 0.000 1.051 240 I HN 0.256 nan 8.210 nan 0.000 0.409 241 A N 0.594 123.230 122.820 -0.306 0.000 1.908 241 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 241 A C 2.267 179.707 177.584 -0.240 0.000 1.181 241 A CA 1.888 53.511 52.037 -0.690 0.000 0.627 241 A CB -0.721 17.572 19.000 -1.178 0.000 0.818 241 A HN 0.506 nan 8.150 nan 0.000 0.445 242 E N -0.403 119.745 120.200 -0.086 0.000 2.058 242 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 242 E C 1.884 178.493 176.600 0.014 0.000 0.997 242 E CA 1.440 57.893 56.400 0.088 0.000 0.801 242 E CB -0.317 29.438 29.700 0.092 0.000 0.746 242 E HN 0.715 nan 8.360 nan 0.000 0.450 243 I N 0.679 121.236 120.570 -0.022 0.000 2.361 243 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 243 I C 2.247 178.346 176.117 -0.030 0.000 1.133 243 I CA 0.612 61.896 61.300 -0.026 0.000 1.413 243 I CB -0.131 37.848 38.000 -0.036 0.000 1.073 243 I HN 0.005 nan 8.210 nan 0.000 0.424 244 V N 0.125 120.014 119.914 -0.043 0.000 2.358 244 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 244 V C 2.505 178.579 176.094 -0.033 0.000 1.047 244 V CA 1.756 64.037 62.300 -0.032 0.000 1.035 244 V CB -0.603 31.198 31.823 -0.037 0.000 0.658 244 V HN 0.562 nan 8.190 nan 0.000 0.452 245 C N -0.340 118.939 119.300 -0.034 0.000 2.466 245 C HA -0.088 4.372 4.460 -0.001 0.000 0.278 245 C C 2.660 177.634 174.990 -0.026 0.000 1.288 245 C CA 0.529 59.531 59.018 -0.027 0.000 1.722 245 C CB -0.877 26.854 27.740 -0.015 0.000 2.017 245 C HN 0.604 nan 8.230 nan 0.000 0.488 246 E N 0.768 120.957 120.200 -0.018 0.000 2.097 246 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 246 E C 2.103 178.690 176.600 -0.022 0.000 1.000 246 E CA 1.226 57.615 56.400 -0.019 0.000 0.804 246 E CB -0.108 29.583 29.700 -0.015 0.000 0.740 246 E HN 0.618 nan 8.360 nan 0.000 0.454 247 E N 0.219 120.405 120.200 -0.022 0.000 2.158 247 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 247 E C 2.136 178.725 176.600 -0.019 0.000 0.982 247 E CA 0.493 56.880 56.400 -0.021 0.000 0.823 247 E CB 0.022 29.710 29.700 -0.021 0.000 0.766 247 E HN 0.327 nan 8.360 nan 0.000 0.468 248 L N -0.060 121.151 121.223 -0.020 0.000 2.478 248 L HA 0.078 4.418 4.340 -0.001 0.000 0.223 248 L C 1.096 177.952 176.870 -0.023 0.000 1.140 248 L CA 0.571 55.399 54.840 -0.020 0.000 0.842 248 L CB -0.419 41.627 42.059 -0.021 0.000 0.953 248 L HN 0.211 nan 8.230 nan 0.000 0.452 249 G N 1.191 109.976 108.800 -0.026 0.000 2.225 249 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.264 249 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.264 249 G C -0.147 174.732 174.900 -0.035 0.000 1.060 249 G CA 0.053 45.136 45.100 -0.028 0.000 0.833 249 G HN 0.256 nan 8.290 nan 0.000 0.498 250 L N -0.710 120.487 121.223 -0.042 0.000 2.323 250 L HA 0.756 5.095 4.340 -0.001 0.000 0.265 250 L C 0.389 177.213 176.870 -0.076 0.000 1.012 250 L CA -0.982 53.826 54.840 -0.054 0.000 0.820 250 L CB 2.397 44.426 42.059 -0.050 0.000 1.334 250 L HN 0.040 nan 8.230 nan 0.000 0.427 251 S N 1.029 116.672 115.700 -0.096 0.000 2.474 251 S HA 0.257 4.726 4.470 -0.001 0.000 0.224 251 S C -2.257 172.232 174.600 -0.185 0.000 1.209 251 S CA -0.762 57.353 58.200 -0.142 0.000 1.212 251 S CB 0.101 63.231 63.200 -0.117 0.000 1.137 251 S HN 0.451 nan 8.310 nan 0.000 0.446 252 P HA 0.237 nan 4.420 nan 0.000 0.272 252 P C -0.513 176.575 177.300 -0.353 0.000 1.240 252 P CA -0.569 62.412 63.100 -0.198 0.000 0.791 252 P CB 0.686 32.309 31.700 -0.129 0.000 0.978 253 R N 0.130 120.469 120.500 -0.268 0.000 2.428 253 R HA 0.487 4.827 4.340 -0.001 0.000 0.294 253 R C -0.692 175.463 176.300 -0.241 0.000 1.000 253 R CA -0.693 55.219 56.100 -0.314 0.000 0.960 253 R CB 0.209 30.421 30.300 -0.147 0.000 1.076 253 R HN 0.129 nan 8.270 nan 0.000 0.475 254 F N 1.940 121.794 119.950 -0.159 0.000 2.444 254 F HA 0.278 4.804 4.527 -0.001 0.000 0.360 254 F C 0.977 176.556 175.800 -0.370 0.000 1.106 254 F CA -0.802 56.967 58.000 -0.385 0.000 1.170 254 F CB 0.733 39.367 39.000 -0.611 0.000 1.113 254 F HN 0.445 nan 8.300 nan 0.000 0.521 255 R N 5.032 125.453 120.500 -0.131 0.000 2.369 255 R HA 0.329 4.668 4.340 -0.001 0.000 0.310 255 R C -1.195 175.054 176.300 -0.085 0.000 1.141 255 R CA -0.545 55.535 56.100 -0.033 0.000 1.116 255 R CB -0.141 30.161 30.300 0.004 0.000 1.135 255 R HN 0.343 nan 8.270 nan 0.000 0.529 256 F N 2.266 122.267 119.950 0.085 0.000 2.543 256 F HA 0.073 4.599 4.527 -0.001 0.000 0.375 256 F C 1.419 177.248 175.800 0.049 0.000 1.075 256 F CA 0.323 58.359 58.000 0.060 0.000 1.225 256 F CB 0.673 39.703 39.000 0.050 0.000 1.099 256 F HN 0.334 nan 8.300 nan 0.000 0.561 271 L N 3.184 124.393 121.223 -0.024 0.000 2.614 271 L HA 0.883 5.222 4.340 -0.001 0.000 0.264 271 L C -1.654 175.202 176.870 -0.023 0.000 0.940 271 L CA -0.320 54.516 54.840 -0.006 0.000 0.903 271 L CB 1.818 43.876 42.059 -0.001 0.000 1.306 271 L HN 0.945 nan 8.230 nan 0.000 0.410 272 L N 2.712 123.947 121.223 0.020 0.000 2.375 272 L HA 0.550 4.889 4.340 -0.001 0.000 0.271 272 L C 0.577 177.472 176.870 0.041 0.000 1.107 272 L CA -0.471 54.379 54.840 0.018 0.000 0.806 272 L CB 1.671 43.797 42.059 0.111 0.000 1.146 272 L HN 0.740 nan 8.230 nan 0.000 0.447 273 S N 2.334 118.048 115.700 0.023 0.000 2.513 273 S HA 0.383 4.852 4.470 -0.001 0.000 0.276 273 S C 0.466 175.141 174.600 0.124 0.000 1.254 273 S CA -0.733 57.501 58.200 0.057 0.000 1.053 273 S CB 0.465 63.684 63.200 0.031 0.000 0.958 273 S HN 0.538 nan 8.310 nan 0.000 0.491 274 I N 1.645 122.304 120.570 0.148 0.000 3.927 274 I HA 0.452 4.621 4.170 -0.001 0.000 0.332 274 I C 1.082 177.316 176.117 0.196 0.000 1.485 274 I CA -0.373 61.057 61.300 0.217 0.000 1.131 274 I CB 0.165 38.346 38.000 0.303 0.000 1.092 274 I HN 0.406 nan 8.210 nan 0.000 0.410 275 E N 2.347 122.635 120.200 0.146 0.000 2.209 275 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 275 E C 1.809 178.505 176.600 0.161 0.000 0.993 275 E CA 1.087 57.562 56.400 0.125 0.000 0.819 275 E CB -0.014 29.742 29.700 0.093 0.000 0.745 275 E HN 0.653 nan 8.360 nan 0.000 0.477 276 K N 0.607 121.133 120.400 0.210 0.000 2.001 276 K HA -0.056 4.263 4.320 -0.001 0.000 0.208 276 K C 2.279 179.054 176.600 0.291 0.000 1.048 276 K CA 0.758 57.213 56.287 0.280 0.000 0.932 276 K CB -0.115 32.607 32.500 0.369 0.000 0.715 276 K HN 0.064 nan 8.250 nan 0.000 0.437 277 L N 0.807 122.174 121.223 0.241 0.000 2.141 277 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 277 L C 2.270 179.242 176.870 0.170 0.000 1.094 277 L CA 1.240 56.128 54.840 0.081 0.000 0.763 277 L CB -0.140 41.927 42.059 0.012 0.000 0.908 277 L HN 0.205 nan 8.230 nan 0.000 0.437 278 K N -0.434 120.075 120.400 0.183 0.000 2.057 278 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 278 K C 2.167 178.822 176.600 0.090 0.000 1.050 278 K CA 0.994 57.337 56.287 0.094 0.000 0.935 278 K CB -0.080 32.454 32.500 0.056 0.000 0.715 278 K HN 0.193 nan 8.250 nan 0.000 0.439 279 R N 0.518 121.093 120.500 0.124 0.000 2.120 279 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 279 R C 2.017 178.413 176.300 0.160 0.000 1.123 279 R CA 0.773 56.948 56.100 0.126 0.000 0.975 279 R CB -0.168 30.214 30.300 0.136 0.000 0.866 279 R HN 0.061 nan 8.270 nan 0.000 0.446 280 L N -0.774 120.573 121.223 0.206 0.000 2.478 280 L HA 0.080 4.419 4.340 -0.001 0.000 0.223 280 L C 1.147 178.268 176.870 0.417 0.000 1.140 280 L CA 1.716 56.733 54.840 0.294 0.000 0.842 280 L CB 0.332 42.580 42.059 0.314 0.000 0.953 280 L HN 0.430 nan 8.230 nan 0.000 0.452 281 G N -2.812 106.132 108.800 0.240 0.000 2.192 281 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.193 281 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.193 281 G C -0.101 174.649 174.900 -0.250 0.000 0.999 281 G CA -0.097 45.111 45.100 0.180 0.000 0.659 281 G HN 0.247 nan 8.290 nan 0.000 0.503 282 W N 2.069 122.882 121.300 -0.812 0.000 2.381 282 W HA 0.740 5.399 4.660 -0.001 0.000 0.329 282 W C -0.034 176.201 176.519 -0.472 0.000 1.157 282 W CA -0.444 56.240 57.345 -1.102 0.000 1.240 282 W CB 0.799 29.566 29.460 -1.155 0.000 1.199 282 W HN 0.013 nan 8.180 nan 0.000 0.579 283 K N 6.349 125.859 120.400 -1.484 0.000 2.535 283 K HA 0.269 4.588 4.320 -0.001 0.000 0.251 283 K C -2.601 172.996 176.600 -1.671 0.000 0.942 283 K CA -1.809 53.705 56.287 -1.288 0.000 0.798 283 K CB 2.274 34.389 32.500 -0.641 0.000 1.267 283 K HN 0.232 nan 8.250 nan 0.000 0.434 284 P HA 0.094 nan 4.420 nan 0.000 0.271 284 P C -0.123 176.884 177.300 -0.489 0.000 1.216 284 P CA -0.204 62.405 63.100 -0.818 0.000 0.771 284 P CB 1.360 32.842 31.700 -0.364 0.000 0.864 285 R N 2.901 123.162 120.500 -0.398 0.000 2.090 285 R HA -0.027 4.312 4.340 -0.001 0.000 0.228 285 R C 0.139 176.045 176.300 -0.655 0.000 1.110 285 R CA 1.295 57.045 56.100 -0.583 0.000 0.973 285 R CB -0.360 29.461 30.300 -0.798 0.000 0.869 285 R HN 0.479 nan 8.270 nan 0.000 0.440 286 Y N 0.724 120.992 120.300 -0.054 0.000 2.409 286 Y HA 0.301 4.850 4.550 -0.001 0.000 0.339 286 Y C -0.022 175.869 175.900 -0.015 0.000 1.033 286 Y CA -1.540 56.534 58.100 -0.043 0.000 1.094 286 Y CB 1.063 39.493 38.460 -0.050 0.000 1.210 286 Y HN 0.140 nan 8.280 nan 0.000 0.456 287 N N -0.921 117.860 118.700 0.135 0.000 2.418 287 N HA 0.205 4.944 4.740 -0.001 0.000 0.283 287 N C 0.517 176.102 175.510 0.125 0.000 1.267 287 N CA -0.438 52.668 53.050 0.094 0.000 0.975 287 N CB 0.336 38.853 38.487 0.049 0.000 1.167 287 N HN 0.494 nan 8.380 nan 0.000 0.581 288 S N -0.912 114.861 115.700 0.121 0.000 2.368 288 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 288 S C 1.439 176.084 174.600 0.075 0.000 1.030 288 S CA 1.322 59.610 58.200 0.147 0.000 0.999 288 S CB -0.534 62.774 63.200 0.180 0.000 0.844 288 S HN 0.775 nan 8.310 nan 0.000 0.459 289 E N 1.047 121.274 120.200 0.046 0.000 2.077 289 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 289 E C 1.852 178.440 176.600 -0.019 0.000 0.989 289 E CA 1.213 57.617 56.400 0.006 0.000 0.800 289 E CB -0.050 29.656 29.700 0.010 0.000 0.746 289 E HN 0.583 nan 8.360 nan 0.000 0.452 290 E N 0.123 120.323 120.200 -0.001 0.000 2.072 290 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 290 E C 2.053 178.546 176.600 -0.178 0.000 0.985 290 E CA 0.895 57.264 56.400 -0.052 0.000 0.801 290 E CB -0.135 29.606 29.700 0.068 0.000 0.750 290 E HN 0.365 nan 8.360 nan 0.000 0.452 291 A N 0.949 123.719 122.820 -0.083 0.000 1.902 291 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 291 A C 2.501 180.060 177.584 -0.042 0.000 1.181 291 A CA 1.164 53.165 52.037 -0.061 0.000 0.623 291 A CB -0.651 18.463 19.000 0.190 0.000 0.818 291 A HN 0.113 nan 8.150 nan 0.000 0.443 292 V N -0.177 119.695 119.914 -0.070 0.000 2.295 292 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 292 V C 2.634 178.671 176.094 -0.095 0.000 1.049 292 V CA 2.299 64.527 62.300 -0.121 0.000 1.024 292 V CB -0.785 30.937 31.823 -0.169 0.000 0.648 292 V HN 0.628 nan 8.190 nan 0.000 0.447 293 R N -0.576 119.864 120.500 -0.100 0.000 2.083 293 R HA -0.169 4.171 4.340 -0.001 0.000 0.237 293 R C 2.349 178.582 176.300 -0.112 0.000 1.137 293 R CA 1.966 58.010 56.100 -0.093 0.000 0.951 293 R CB -0.235 30.011 30.300 -0.089 0.000 0.851 293 R HN 0.433 nan 8.270 nan 0.000 0.434 294 M N -0.590 118.893 119.600 -0.196 0.000 2.175 294 M HA -0.087 4.392 4.480 -0.001 0.000 0.264 294 M C 2.429 178.704 176.300 -0.042 0.000 1.063 294 M CA 1.598 56.763 55.300 -0.225 0.000 1.119 294 M CB -0.172 32.054 32.600 -0.623 0.000 1.377 294 M HN 0.281 nan 8.290 nan 0.000 0.415 295 A N 0.074 122.913 122.820 0.032 0.000 1.902 295 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 295 A C 2.233 179.829 177.584 0.021 0.000 1.181 295 A CA 1.578 53.671 52.037 0.094 0.000 0.623 295 A CB -0.982 18.062 19.000 0.074 0.000 0.818 295 A HN 0.297 nan 8.150 nan 0.000 0.443 296 V N 0.151 120.060 119.914 -0.009 0.000 2.255 296 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 296 V C 2.634 178.729 176.094 0.002 0.000 1.051 296 V CA 2.322 64.619 62.300 -0.005 0.000 1.018 296 V CB -0.869 30.945 31.823 -0.015 0.000 0.641 296 V HN 0.530 nan 8.190 nan 0.000 0.445 297 R N -0.147 120.348 120.500 -0.008 0.000 2.096 297 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 297 R C 2.099 178.405 176.300 0.012 0.000 1.127 297 R CA 1.641 57.739 56.100 -0.004 0.000 0.968 297 R CB -0.515 29.775 30.300 -0.018 0.000 0.861 297 R HN 0.549 nan 8.270 nan 0.000 0.440 298 D N 0.910 121.325 120.400 0.025 0.000 2.104 298 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 298 D C 1.866 178.181 176.300 0.024 0.000 0.994 298 D CA 0.944 54.967 54.000 0.038 0.000 0.830 298 D CB -0.187 40.657 40.800 0.073 0.000 0.959 298 D HN 0.055 nan 8.370 nan 0.000 0.452 299 L N 0.753 121.989 121.223 0.021 0.000 2.056 299 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 299 L C 2.282 179.180 176.870 0.047 0.000 1.078 299 L CA 1.252 56.112 54.840 0.034 0.000 0.749 299 L CB -0.587 41.502 42.059 0.049 0.000 0.901 299 L HN -0.139 nan 8.230 nan 0.000 0.433 300 V N -0.154 119.779 119.914 0.033 0.000 2.282 300 V HA -0.350 3.769 4.120 -0.001 0.000 0.249 300 V C 2.624 178.736 176.094 0.030 0.000 1.057 300 V CA 2.204 64.521 62.300 0.028 0.000 1.032 300 V CB -0.659 31.173 31.823 0.014 0.000 0.645 300 V HN 0.572 nan 8.190 nan 0.000 0.447 301 E N -0.486 119.730 120.200 0.026 0.000 2.152 301 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 301 E C 1.849 178.470 176.600 0.034 0.000 0.983 301 E CA 1.041 57.456 56.400 0.025 0.000 0.818 301 E CB -0.046 29.666 29.700 0.020 0.000 0.758 301 E HN 0.584 nan 8.360 nan 0.000 0.467 302 D N 0.227 120.650 120.400 0.038 0.000 2.117 302 D HA -0.136 4.503 4.640 -0.001 0.000 0.198 302 D C 1.894 178.238 176.300 0.073 0.000 0.982 302 D CA 0.777 54.807 54.000 0.050 0.000 0.828 302 D CB -0.117 40.705 40.800 0.037 0.000 0.967 302 D HN 0.251 nan 8.370 nan 0.000 0.464 303 L N 0.810 122.079 121.223 0.077 0.000 2.261 303 L HA -0.170 4.169 4.340 -0.001 0.000 0.216 303 L C 1.694 178.603 176.870 0.064 0.000 1.114 303 L CA 0.824 55.716 54.840 0.086 0.000 0.777 303 L CB -0.195 41.916 42.059 0.086 0.000 0.910 303 L HN -0.070 nan 8.230 nan 0.000 0.440 304 D N 0.062 120.493 120.400 0.052 0.000 2.162 304 D HA -0.022 4.617 4.640 -0.001 0.000 0.203 304 D C 1.405 177.732 176.300 0.045 0.000 0.967 304 D CA 1.033 55.058 54.000 0.041 0.000 0.840 304 D CB -0.032 40.786 40.800 0.031 0.000 0.972 304 D HN 0.442 nan 8.370 nan 0.000 0.482 305 E N 0.000 120.233 120.200 0.056 0.000 2.725 305 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 305 E CA 0.000 56.439 56.400 0.064 0.000 0.976 305 E CB 0.000 29.746 29.700 0.076 0.000 0.812 305 E HN 0.000 nan 8.360 nan 0.000 0.440