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 3hdh_1_B DATA FIRST_RESID 12 DATA SEQUENCE KILVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSSISTS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKSELFKR LDKFAAEHTI FASNTSSLQI TSLANATTRQ DRFAGLHFFN DATA SEQUENCE PVPLMKLVEV VKTPMTSQKT LESLVDFSKT LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLIEAVRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE IDGWHEMDSQ NPLFQPSPAM NKLVAENKFG KKTGEGFYKY K 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.629 176.600 0.049 0.000 0.988 12 K CA 0.000 56.310 56.287 0.038 0.000 0.838 12 K CB 0.000 32.525 32.500 0.041 0.000 1.064 13 I N 1.382 121.988 120.570 0.061 0.000 2.545 13 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 13 I C -0.787 175.381 176.117 0.086 0.000 1.040 13 I CA -1.061 60.286 61.300 0.079 0.000 1.068 13 I CB 2.055 40.113 38.000 0.096 0.000 1.251 13 I HN 0.360 nan 8.210 nan 0.000 0.424 14 L N 6.669 127.947 121.223 0.092 0.000 2.353 14 L HA 0.301 4.640 4.340 -0.001 0.000 0.269 14 L C -0.237 176.713 176.870 0.133 0.000 1.085 14 L CA -0.818 54.088 54.840 0.110 0.000 0.938 14 L CB 0.866 42.980 42.059 0.090 0.000 1.312 14 L HN 0.354 nan 8.230 nan 0.000 0.429 15 V N 4.248 124.245 119.914 0.137 0.000 2.613 15 V HA -0.137 3.983 4.120 -0.001 0.000 0.289 15 V C 1.215 177.452 176.094 0.239 0.000 0.985 15 V CA 0.710 63.075 62.300 0.109 0.000 1.181 15 V CB -0.282 31.482 31.823 -0.098 0.000 0.883 15 V HN 0.704 nan 8.190 nan 0.000 0.465 16 K N 2.157 122.679 120.400 0.203 0.000 2.286 16 K HA 0.145 4.464 4.320 -0.001 0.000 0.203 16 K C 0.767 177.513 176.600 0.244 0.000 1.078 16 K CA 0.405 56.817 56.287 0.209 0.000 0.957 16 K CB 0.201 32.787 32.500 0.142 0.000 1.018 16 K HN 0.752 nan 8.250 nan 0.000 0.484 17 H N 0.881 120.023 119.070 0.120 0.000 2.463 17 H HA 0.444 4.999 4.556 -0.001 0.000 0.332 17 H C -1.155 174.199 175.328 0.044 0.000 1.127 17 H CA -0.458 55.648 56.048 0.097 0.000 1.238 17 H CB 1.204 31.021 29.762 0.091 0.000 1.478 17 H HN -0.299 nan 8.280 nan 0.000 0.499 18 V N 3.773 123.583 119.914 -0.172 0.000 2.841 18 V HA 0.258 4.377 4.120 -0.001 0.000 0.310 18 V C -0.274 175.771 176.094 -0.082 0.000 1.090 18 V CA -0.803 61.453 62.300 -0.074 0.000 0.930 18 V CB 2.239 33.999 31.823 -0.105 0.000 1.014 18 V HN 0.870 nan 8.190 nan 0.000 0.425 19 T N 3.024 117.579 114.554 0.000 0.000 2.807 19 T HA 0.636 4.986 4.350 -0.001 0.000 0.279 19 T C -0.638 174.034 174.700 -0.048 0.000 0.993 19 T CA -0.448 61.649 62.100 -0.003 0.000 0.970 19 T CB 1.673 70.556 68.868 0.025 0.000 0.950 19 T HN 0.386 nan 8.240 nan 0.000 0.441 20 V N 4.596 124.476 119.914 -0.055 0.000 2.340 20 V HA 0.336 4.455 4.120 -0.001 0.000 0.277 20 V C -0.556 175.495 176.094 -0.073 0.000 1.017 20 V CA -0.844 61.420 62.300 -0.059 0.000 0.820 20 V CB 0.726 32.513 31.823 -0.060 0.000 1.028 20 V HN 0.756 nan 8.190 nan 0.000 0.436 21 I N 4.482 124.996 120.570 -0.092 0.000 2.436 21 I HA 0.640 4.809 4.170 -0.001 0.000 0.289 21 I C 0.938 176.999 176.117 -0.092 0.000 1.083 21 I CA 0.517 61.749 61.300 -0.112 0.000 1.372 21 I CB 0.475 38.371 38.000 -0.173 0.000 1.408 21 I HN 0.828 nan 8.210 nan 0.000 0.516 22 G N 3.844 112.596 108.800 -0.081 0.000 3.438 22 G HA2 0.170 4.129 3.960 -0.001 0.000 0.684 22 G HA3 0.170 4.129 3.960 -0.001 0.000 0.684 22 G C 0.198 175.061 174.900 -0.062 0.000 1.192 22 G CA -0.560 44.499 45.100 -0.068 0.000 1.013 22 G HN 0.983 nan 8.290 nan 0.000 0.530 23 G N 0.647 109.412 108.800 -0.058 0.000 3.337 23 G HA2 0.606 4.565 3.960 -0.001 0.000 0.246 23 G HA3 0.606 4.565 3.960 -0.001 0.000 0.246 23 G C 1.134 176.003 174.900 -0.052 0.000 1.131 23 G CA 1.032 46.099 45.100 -0.055 0.000 0.773 23 G HN 1.363 nan 8.290 nan 0.000 0.544 24 G N 0.245 109.014 108.800 -0.051 0.000 2.529 24 G HA2 0.238 4.197 3.960 -0.001 0.000 0.277 24 G HA3 0.238 4.197 3.960 -0.001 0.000 0.277 24 G C 1.218 176.088 174.900 -0.049 0.000 1.383 24 G CA 0.028 45.099 45.100 -0.049 0.000 1.050 24 G HN 0.215 nan 8.290 nan 0.000 0.526 25 L N -0.573 120.622 121.223 -0.047 0.000 1.976 25 L HA -0.200 4.139 4.340 -0.001 0.000 0.223 25 L C 2.792 179.632 176.870 -0.049 0.000 1.081 25 L CA 2.391 57.204 54.840 -0.044 0.000 0.784 25 L CB -0.505 41.526 42.059 -0.047 0.000 0.896 25 L HN 0.416 nan 8.230 nan 0.000 0.438 26 M N -0.516 119.055 119.600 -0.049 0.000 2.077 26 M HA -0.044 4.435 4.480 -0.001 0.000 0.261 26 M C 2.379 178.622 176.300 -0.096 0.000 1.070 26 M CA 1.663 56.927 55.300 -0.061 0.000 1.125 26 M CB -2.424 30.160 32.600 -0.026 0.000 1.339 26 M HN 0.450 nan 8.290 nan 0.000 0.409 27 G N 0.430 109.185 108.800 -0.074 0.000 2.529 27 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.219 27 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.219 27 G C 1.696 176.535 174.900 -0.101 0.000 1.177 27 G CA 1.994 47.042 45.100 -0.086 0.000 0.773 27 G HN 0.559 nan 8.290 nan 0.000 0.573 28 A N 0.775 123.546 122.820 -0.080 0.000 1.917 28 A HA 0.049 4.368 4.320 -0.001 0.000 0.219 28 A C 2.744 180.275 177.584 -0.088 0.000 1.182 28 A CA 2.451 54.444 52.037 -0.073 0.000 0.633 28 A CB -1.211 17.757 19.000 -0.054 0.000 0.819 28 A HN 0.687 nan 8.150 nan 0.000 0.448 29 G N -0.186 108.551 108.800 -0.104 0.000 2.421 29 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 29 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 29 G C 1.544 176.327 174.900 -0.195 0.000 1.171 29 G CA 1.107 46.134 45.100 -0.122 0.000 0.775 29 G HN 0.493 nan 8.290 nan 0.000 0.543 30 I N 1.481 121.874 120.570 -0.294 0.000 2.113 30 I HA -0.179 3.990 4.170 -0.001 0.000 0.238 30 I C 3.353 179.349 176.117 -0.202 0.000 1.070 30 I CA 1.009 62.066 61.300 -0.404 0.000 1.332 30 I CB -0.454 37.252 38.000 -0.491 0.000 1.044 30 I HN 0.246 nan 8.210 nan 0.000 0.402 31 A N 0.479 123.216 122.820 -0.139 0.000 1.870 31 A HA -0.375 3.945 4.320 -0.001 0.000 0.219 31 A C 2.272 179.815 177.584 -0.068 0.000 1.224 31 A CA 2.575 54.560 52.037 -0.086 0.000 0.650 31 A CB -1.169 17.785 19.000 -0.076 0.000 0.836 31 A HN 0.576 nan 8.150 nan 0.000 0.454 32 Q N -0.456 119.301 119.800 -0.071 0.000 1.858 32 Q HA -0.210 4.130 4.340 -0.001 0.000 0.240 32 Q C 1.891 177.875 176.000 -0.026 0.000 1.014 32 Q CA 3.151 58.926 55.803 -0.048 0.000 0.884 32 Q CB -0.545 28.167 28.738 -0.043 0.000 0.957 32 Q HN 0.364 nan 8.270 nan 0.000 0.419 33 V N 1.446 121.335 119.914 -0.042 0.000 2.418 33 V HA -0.381 3.738 4.120 -0.001 0.000 0.258 33 V C 2.369 178.466 176.094 0.006 0.000 1.088 33 V CA 2.035 64.323 62.300 -0.020 0.000 1.091 33 V CB -1.626 30.154 31.823 -0.072 0.000 0.669 33 V HN 0.609 nan 8.190 nan 0.000 0.461 34 A N 0.185 122.993 122.820 -0.020 0.000 1.824 34 A HA -0.055 4.265 4.320 -0.001 0.000 0.215 34 A C 2.515 180.204 177.584 0.175 0.000 1.209 34 A CA 2.292 54.351 52.037 0.037 0.000 0.614 34 A CB -1.302 17.709 19.000 0.019 0.000 0.852 34 A HN 0.633 nan 8.150 nan 0.000 0.447 35 A N -0.140 122.741 122.820 0.101 0.000 1.896 35 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 35 A C 2.511 180.163 177.584 0.114 0.000 1.206 35 A CA 3.177 55.269 52.037 0.092 0.000 0.647 35 A CB -1.431 17.575 19.000 0.010 0.000 0.828 35 A HN 1.501 nan 8.150 nan 0.000 0.455 36 A N -0.912 121.965 122.820 0.093 0.000 2.148 36 A HA -0.096 4.224 4.320 -0.001 0.000 0.222 36 A C 1.891 179.607 177.584 0.220 0.000 1.161 36 A CA 2.304 54.437 52.037 0.160 0.000 0.662 36 A CB -1.165 17.935 19.000 0.168 0.000 0.799 36 A HN 1.070 nan 8.150 nan 0.000 0.466 37 T N -5.471 109.211 114.554 0.213 0.000 3.248 37 T HA 0.490 4.839 4.350 -0.001 0.000 0.271 37 T C 1.194 175.957 174.700 0.106 0.000 1.005 37 T CA 0.763 62.986 62.100 0.206 0.000 0.902 37 T CB 0.215 69.240 68.868 0.262 0.000 1.102 37 T HN 1.630 nan 8.240 nan 0.000 0.548 38 G N 1.444 110.291 108.800 0.078 0.000 2.284 38 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.230 38 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.230 38 G C -0.011 174.840 174.900 -0.081 0.000 1.021 38 G CA -0.123 44.954 45.100 -0.039 0.000 0.619 38 G HN 0.743 nan 8.290 nan 0.000 0.510 39 H N 1.095 120.221 119.070 0.093 0.000 2.757 39 H HA 0.504 5.059 4.556 -0.001 0.000 0.370 39 H C 0.413 175.753 175.328 0.020 0.000 1.172 39 H CA 1.241 57.340 56.048 0.085 0.000 1.426 39 H CB 0.596 30.448 29.762 0.150 0.000 1.438 39 H HN 0.113 nan 8.280 nan 0.000 0.612 40 T N 3.151 117.753 114.554 0.080 0.000 2.910 40 T HA 0.347 4.696 4.350 -0.001 0.000 0.323 40 T C 0.244 174.811 174.700 -0.221 0.000 1.091 40 T CA -0.766 61.305 62.100 -0.049 0.000 0.960 40 T CB -0.417 68.432 68.868 -0.032 0.000 1.024 40 T HN 0.508 nan 8.240 nan 0.000 0.509 41 V N 1.961 121.797 119.914 -0.130 0.000 3.403 41 V HA 0.847 4.966 4.120 -0.001 0.000 0.305 41 V C -0.279 175.713 176.094 -0.171 0.000 1.060 41 V CA -0.597 61.604 62.300 -0.165 0.000 1.053 41 V CB 1.249 33.028 31.823 -0.072 0.000 1.198 41 V HN 0.458 nan 8.190 nan 0.000 0.447 42 V N 2.148 121.990 119.914 -0.120 0.000 2.653 42 V HA 0.389 4.508 4.120 -0.001 0.000 0.298 42 V C -0.823 175.242 176.094 -0.048 0.000 1.097 42 V CA -0.228 62.037 62.300 -0.058 0.000 0.908 42 V CB 1.254 33.078 31.823 0.002 0.000 1.024 42 V HN 0.888 nan 8.190 nan 0.000 0.435 43 L N 6.046 127.242 121.223 -0.045 0.000 2.289 43 L HA 0.819 5.159 4.340 -0.001 0.000 0.285 43 L C -0.392 176.449 176.870 -0.049 0.000 1.049 43 L CA 0.149 54.959 54.840 -0.050 0.000 0.804 43 L CB 1.713 43.741 42.059 -0.051 0.000 1.195 43 L HN 0.489 nan 8.230 nan 0.000 0.428 44 V N 4.433 124.312 119.914 -0.058 0.000 2.823 44 V HA 0.676 4.795 4.120 -0.001 0.000 0.312 44 V C -0.506 175.547 176.094 -0.068 0.000 1.072 44 V CA -0.662 61.600 62.300 -0.064 0.000 0.937 44 V CB 1.914 33.691 31.823 -0.076 0.000 1.013 44 V HN 0.848 nan 8.190 nan 0.000 0.430 45 D N 0.454 120.815 120.400 -0.065 0.000 3.309 45 D HA 0.295 4.934 4.640 -0.001 0.000 0.335 45 D C 0.083 176.346 176.300 -0.062 0.000 1.393 45 D CA -0.270 53.692 54.000 -0.064 0.000 0.963 45 D CB 1.829 42.596 40.800 -0.054 0.000 1.431 45 D HN 0.510 nan 8.370 nan 0.000 0.583 46 Q N -0.557 119.210 119.800 -0.055 0.000 2.387 46 Q HA 0.217 4.556 4.340 -0.001 0.000 0.212 46 Q C 0.238 176.213 176.000 -0.043 0.000 0.925 46 Q CA 0.587 56.359 55.803 -0.051 0.000 0.901 46 Q CB 0.628 29.338 28.738 -0.047 0.000 1.020 46 Q HN 0.210 nan 8.270 nan 0.000 0.545 47 T N 0.502 115.033 114.554 -0.039 0.000 2.940 47 T HA 0.165 4.515 4.350 -0.001 0.000 0.288 47 T C 0.549 175.229 174.700 -0.032 0.000 1.033 47 T CA -0.693 61.388 62.100 -0.033 0.000 1.033 47 T CB 1.907 70.757 68.868 -0.029 0.000 1.079 47 T HN -0.041 nan 8.240 nan 0.000 0.496 48 E N 1.051 121.234 120.200 -0.028 0.000 2.107 48 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 48 E C 1.458 178.042 176.600 -0.026 0.000 0.982 48 E CA 1.033 57.417 56.400 -0.027 0.000 0.809 48 E CB -0.083 29.603 29.700 -0.024 0.000 0.756 48 E HN 0.532 nan 8.360 nan 0.000 0.459 49 D N 0.654 121.040 120.400 -0.024 0.000 2.133 49 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 49 D C 2.092 178.377 176.300 -0.025 0.000 0.997 49 D CA 0.864 54.850 54.000 -0.023 0.000 0.840 49 D CB -0.345 40.443 40.800 -0.021 0.000 0.947 49 D HN 0.247 nan 8.370 nan 0.000 0.452 50 I N 0.429 120.982 120.570 -0.028 0.000 2.072 50 I HA -0.249 3.920 4.170 -0.001 0.000 0.235 50 I C 2.501 178.598 176.117 -0.033 0.000 1.058 50 I CA 0.792 62.074 61.300 -0.032 0.000 1.320 50 I CB -0.427 37.552 38.000 -0.035 0.000 1.047 50 I HN -0.037 nan 8.210 nan 0.000 0.397 51 L N 0.729 121.931 121.223 -0.035 0.000 2.103 51 L HA -0.315 4.025 4.340 -0.001 0.000 0.215 51 L C 2.837 179.687 176.870 -0.033 0.000 1.080 51 L CA 1.536 56.354 54.840 -0.036 0.000 0.764 51 L CB -0.940 41.097 42.059 -0.036 0.000 0.890 51 L HN 0.354 nan 8.230 nan 0.000 0.435 52 A N 0.327 123.129 122.820 -0.029 0.000 1.834 52 A HA -0.293 4.027 4.320 -0.001 0.000 0.216 52 A C 2.389 179.956 177.584 -0.027 0.000 1.203 52 A CA 2.176 54.197 52.037 -0.027 0.000 0.621 52 A CB -0.674 18.312 19.000 -0.024 0.000 0.841 52 A HN 0.355 nan 8.150 nan 0.000 0.446 53 K N -0.243 120.141 120.400 -0.026 0.000 2.077 53 K HA -0.212 4.108 4.320 -0.001 0.000 0.213 53 K C 2.223 178.806 176.600 -0.028 0.000 1.051 53 K CA 2.040 58.312 56.287 -0.025 0.000 0.929 53 K CB -0.299 32.186 32.500 -0.024 0.000 0.715 53 K HN 0.449 nan 8.250 nan 0.000 0.451 54 S N 0.707 116.388 115.700 -0.032 0.000 2.359 54 S HA -0.183 4.286 4.470 -0.001 0.000 0.224 54 S C 1.855 176.433 174.600 -0.036 0.000 1.035 54 S CA 1.674 59.853 58.200 -0.035 0.000 1.018 54 S CB -0.243 62.932 63.200 -0.040 0.000 0.876 54 S HN 0.388 nan 8.310 nan 0.000 0.448 55 K N 1.223 121.601 120.400 -0.036 0.000 2.155 55 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 55 K C 2.212 178.791 176.600 -0.035 0.000 1.052 55 K CA 1.067 57.331 56.287 -0.038 0.000 0.948 55 K CB -0.072 32.405 32.500 -0.038 0.000 0.728 55 K HN 0.207 nan 8.250 nan 0.000 0.448 56 K N -0.211 120.171 120.400 -0.030 0.000 2.025 56 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 56 K C 1.992 178.579 176.600 -0.023 0.000 1.049 56 K CA 1.574 57.846 56.287 -0.026 0.000 0.933 56 K CB -0.326 32.161 32.500 -0.022 0.000 0.714 56 K HN 0.262 nan 8.250 nan 0.000 0.438 57 G N 1.048 109.834 108.800 -0.022 0.000 2.470 57 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 57 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 57 G C 1.414 176.303 174.900 -0.018 0.000 1.121 57 G CA 0.684 45.773 45.100 -0.018 0.000 0.766 57 G HN 0.252 nan 8.290 nan 0.000 0.553 58 I N 0.063 120.617 120.570 -0.027 0.000 2.133 58 I HA -0.126 4.043 4.170 -0.001 0.000 0.238 58 I C 2.571 178.671 176.117 -0.028 0.000 1.074 58 I CA 1.335 62.617 61.300 -0.030 0.000 1.342 58 I CB -0.337 37.637 38.000 -0.043 0.000 1.053 58 I HN 0.282 nan 8.210 nan 0.000 0.404 59 E N 1.511 121.690 120.200 -0.035 0.000 2.082 59 E HA -0.344 4.005 4.350 -0.001 0.000 0.215 59 E C 1.957 178.547 176.600 -0.017 0.000 1.048 59 E CA 2.420 58.797 56.400 -0.038 0.000 0.869 59 E CB -0.146 29.533 29.700 -0.035 0.000 0.773 59 E HN 0.483 nan 8.360 nan 0.000 0.466 60 E N 0.047 120.243 120.200 -0.007 0.000 2.048 60 E HA -0.263 4.086 4.350 -0.001 0.000 0.202 60 E C 2.270 178.884 176.600 0.022 0.000 1.021 60 E CA 1.482 57.886 56.400 0.007 0.000 0.825 60 E CB -0.395 29.308 29.700 0.006 0.000 0.756 60 E HN 0.198 nan 8.360 nan 0.000 0.454 61 S N 0.546 116.258 115.700 0.019 0.000 2.365 61 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 61 S C 2.051 176.686 174.600 0.059 0.000 1.039 61 S CA 1.140 59.361 58.200 0.034 0.000 1.033 61 S CB -0.305 62.908 63.200 0.021 0.000 0.887 61 S HN 0.184 nan 8.310 nan 0.000 0.447 62 L N 0.670 121.921 121.223 0.046 0.000 2.012 62 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 62 L C 2.958 179.911 176.870 0.140 0.000 1.073 62 L CA 1.794 56.682 54.840 0.081 0.000 0.748 62 L CB -0.562 41.484 42.059 -0.021 0.000 0.891 62 L HN 0.302 nan 8.230 nan 0.000 0.431 63 R N 0.074 120.622 120.500 0.080 0.000 2.081 63 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 63 R C 2.304 178.673 176.300 0.113 0.000 1.131 63 R CA 1.202 57.354 56.100 0.086 0.000 0.960 63 R CB -0.254 30.070 30.300 0.039 0.000 0.856 63 R HN 0.323 nan 8.270 nan 0.000 0.436 64 K N 0.366 120.822 120.400 0.093 0.000 2.211 64 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 64 K C 1.160 177.835 176.600 0.124 0.000 1.047 64 K CA 0.951 57.291 56.287 0.090 0.000 0.935 64 K CB 0.235 32.774 32.500 0.065 0.000 0.728 64 K HN 0.041 nan 8.250 nan 0.000 0.452 65 V N -0.250 119.767 119.914 0.172 0.000 3.331 65 V HA 0.141 4.260 4.120 -0.001 0.000 0.332 65 V C 0.614 176.971 176.094 0.439 0.000 1.341 65 V CA 0.476 62.904 62.300 0.212 0.000 1.218 65 V CB 0.085 32.026 31.823 0.198 0.000 1.152 65 V HN 0.263 nan 8.190 nan 0.000 0.445 66 A N -0.338 122.713 122.820 0.384 0.000 1.791 66 A HA 0.288 4.607 4.320 -0.001 0.000 0.177 66 A C 1.961 179.687 177.584 0.237 0.000 1.851 66 A CA 0.032 52.317 52.037 0.413 0.000 1.130 66 A CB -0.032 19.078 19.000 0.184 0.000 0.958 66 A HN 0.135 nan 8.150 nan 0.000 0.637 67 K N 1.479 121.954 120.400 0.125 0.000 2.001 67 K HA -0.242 4.077 4.320 -0.001 0.000 0.223 67 K C 1.770 178.430 176.600 0.100 0.000 1.055 67 K CA 2.329 58.664 56.287 0.080 0.000 0.965 67 K CB -0.711 31.824 32.500 0.057 0.000 0.730 67 K HN 0.740 nan 8.250 nan 0.000 0.449 68 K N 1.057 121.519 120.400 0.103 0.000 2.418 68 K HA 0.022 4.341 4.320 -0.001 0.000 0.195 68 K C 1.180 177.845 176.600 0.109 0.000 1.035 68 K CA 0.373 56.713 56.287 0.087 0.000 1.003 68 K CB 0.206 32.745 32.500 0.064 0.000 0.793 68 K HN -0.115 nan 8.250 nan 0.000 0.494 69 K N 0.338 120.850 120.400 0.186 0.000 2.419 69 K HA 0.215 4.534 4.320 -0.001 0.000 0.246 69 K C -0.803 176.007 176.600 0.351 0.000 1.037 69 K CA -0.712 55.686 56.287 0.185 0.000 0.982 69 K CB 0.318 32.916 32.500 0.164 0.000 1.283 69 K HN 0.058 nan 8.250 nan 0.000 0.500 70 F N -0.222 119.715 119.950 -0.023 0.000 2.905 70 F HA -0.237 4.289 4.527 -0.001 0.000 0.291 70 F C 1.105 176.891 175.800 -0.023 0.000 1.002 70 F CA 0.449 58.424 58.000 -0.041 0.000 0.978 70 F CB -2.152 36.818 39.000 -0.050 0.000 1.036 70 F HN 0.615 nan 8.300 nan 0.000 0.820 71 A N 0.416 123.290 122.820 0.090 0.000 1.882 71 A HA -0.309 4.010 4.320 -0.001 0.000 0.220 71 A C 2.109 179.730 177.584 0.061 0.000 1.253 71 A CA 2.419 54.492 52.037 0.059 0.000 0.664 71 A CB -0.635 18.376 19.000 0.019 0.000 0.838 71 A HN 0.771 nan 8.150 nan 0.000 0.460 72 E N -0.015 120.215 120.200 0.051 0.000 1.963 72 E HA -0.216 4.133 4.350 -0.001 0.000 0.215 72 E C 0.828 177.457 176.600 0.049 0.000 0.993 72 E CA 0.999 57.425 56.400 0.042 0.000 0.880 72 E CB -0.550 29.170 29.700 0.034 0.000 0.811 72 E HN 0.558 nan 8.360 nan 0.000 0.539 73 N N 1.917 120.652 118.700 0.058 0.000 2.437 73 N HA 0.083 4.822 4.740 -0.001 0.000 0.243 73 N C -2.007 173.524 175.510 0.035 0.000 1.041 73 N CA -1.519 51.554 53.050 0.040 0.000 0.940 73 N CB 1.377 39.881 38.487 0.027 0.000 1.133 73 N HN -0.008 nan 8.380 nan 0.000 0.506 74 P HA -0.120 nan 4.420 nan 0.000 0.216 74 P C 1.395 178.660 177.300 -0.058 0.000 1.153 74 P CA 0.926 64.023 63.100 -0.004 0.000 0.848 74 P CB 0.321 32.026 31.700 0.008 0.000 0.787 75 K N 0.760 121.137 120.400 -0.040 0.000 2.023 75 K HA -0.250 4.070 4.320 -0.001 0.000 0.227 75 K C 1.194 177.746 176.600 -0.081 0.000 1.054 75 K CA 2.171 58.430 56.287 -0.047 0.000 0.977 75 K CB -1.060 31.424 32.500 -0.027 0.000 0.733 75 K HN 0.043 nan 8.250 nan 0.000 0.451 76 A N 0.434 123.195 122.820 -0.099 0.000 2.849 76 A HA 0.130 4.450 4.320 -0.001 0.000 0.246 76 A C 0.899 178.321 177.584 -0.270 0.000 1.820 76 A CA 0.782 52.744 52.037 -0.125 0.000 1.512 76 A CB -0.886 18.060 19.000 -0.089 0.000 0.884 76 A HN 0.668 nan 8.150 nan 0.000 0.626 77 G N 0.269 108.934 108.800 -0.226 0.000 2.710 77 G HA2 0.015 3.974 3.960 -0.001 0.000 0.215 77 G HA3 0.015 3.974 3.960 -0.001 0.000 0.215 77 G C 0.962 175.810 174.900 -0.087 0.000 1.345 77 G CA 0.674 45.614 45.100 -0.266 0.000 0.812 77 G HN 0.570 nan 8.290 nan 0.000 0.606 78 D N 1.211 121.569 120.400 -0.070 0.000 2.354 78 D HA -0.111 4.528 4.640 -0.001 0.000 0.216 78 D C 1.622 177.897 176.300 -0.040 0.000 0.970 78 D CA 1.028 54.999 54.000 -0.048 0.000 0.905 78 D CB -0.133 40.645 40.800 -0.037 0.000 0.903 78 D HN 0.553 nan 8.370 nan 0.000 0.508 79 E N -0.123 120.061 120.200 -0.026 0.000 2.038 79 E HA -0.040 4.310 4.350 -0.001 0.000 0.190 79 E C 1.866 178.480 176.600 0.025 0.000 0.967 79 E CA 0.124 56.523 56.400 -0.002 0.000 0.816 79 E CB -0.425 29.281 29.700 0.010 0.000 0.784 79 E HN 0.171 nan 8.360 nan 0.000 0.456 80 F N 2.661 122.543 119.950 -0.113 0.000 2.043 80 F HA -0.271 4.255 4.527 -0.001 0.000 0.297 80 F C 2.169 177.940 175.800 -0.050 0.000 1.118 80 F CA 1.339 59.288 58.000 -0.085 0.000 1.202 80 F CB -0.696 38.202 39.000 -0.170 0.000 0.965 80 F HN -0.216 nan 8.300 nan 0.000 0.482 81 V N 0.487 120.207 119.914 -0.322 0.000 2.636 81 V HA -0.325 3.794 4.120 -0.001 0.000 0.258 81 V C 2.277 178.207 176.094 -0.273 0.000 1.092 81 V CA 2.322 64.397 62.300 -0.376 0.000 1.110 81 V CB -0.840 30.892 31.823 -0.151 0.000 0.685 81 V HN 0.469 nan 8.190 nan 0.000 0.481 82 E N -0.327 119.765 120.200 -0.179 0.000 2.057 82 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 82 E C 2.269 178.798 176.600 -0.119 0.000 0.969 82 E CA 0.659 56.989 56.400 -0.118 0.000 0.812 82 E CB -0.117 29.543 29.700 -0.066 0.000 0.777 82 E HN 0.517 nan 8.360 nan 0.000 0.455 83 K N 0.738 121.076 120.400 -0.103 0.000 2.015 83 K HA -0.218 4.102 4.320 -0.001 0.000 0.216 83 K C 2.103 178.639 176.600 -0.106 0.000 1.052 83 K CA 2.168 58.419 56.287 -0.059 0.000 0.937 83 K CB -0.176 32.336 32.500 0.020 0.000 0.719 83 K HN 0.019 nan 8.250 nan 0.000 0.446 84 T N 2.482 116.891 114.554 -0.241 0.000 2.588 84 T HA -0.160 4.189 4.350 -0.001 0.000 0.261 84 T C 1.610 176.212 174.700 -0.164 0.000 1.069 84 T CA 1.248 63.204 62.100 -0.240 0.000 1.172 84 T CB -0.409 68.170 68.868 -0.481 0.000 0.863 84 T HN 0.201 nan 8.240 nan 0.000 0.408 85 L N 1.479 122.590 121.223 -0.187 0.000 2.137 85 L HA -0.116 4.224 4.340 -0.001 0.000 0.213 85 L C 2.145 178.966 176.870 -0.082 0.000 1.085 85 L CA 1.812 56.580 54.840 -0.120 0.000 0.760 85 L CB -1.350 40.640 42.059 -0.114 0.000 0.893 85 L HN 0.219 nan 8.230 nan 0.000 0.434 86 S N -0.281 115.373 115.700 -0.077 0.000 2.481 86 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 86 S C 1.254 175.833 174.600 -0.035 0.000 0.996 86 S CA 0.811 58.982 58.200 -0.048 0.000 0.942 86 S CB -0.141 63.035 63.200 -0.040 0.000 0.768 86 S HN 0.718 nan 8.310 nan 0.000 0.520 87 S N 1.246 116.922 115.700 -0.039 0.000 2.694 87 S HA 0.539 5.008 4.470 -0.001 0.000 0.211 87 S C -0.189 174.391 174.600 -0.035 0.000 1.328 87 S CA -0.584 57.601 58.200 -0.025 0.000 1.236 87 S CB -0.660 62.533 63.200 -0.011 0.000 1.121 87 S HN 0.306 nan 8.310 nan 0.000 0.517 88 I N 1.191 121.738 120.570 -0.039 0.000 2.642 88 I HA 0.202 4.371 4.170 -0.001 0.000 0.273 88 I C 0.394 176.489 176.117 -0.037 0.000 1.208 88 I CA -0.270 61.003 61.300 -0.045 0.000 1.037 88 I CB 1.324 39.294 38.000 -0.050 0.000 1.253 88 I HN 0.395 nan 8.210 nan 0.000 0.504 89 S N 3.090 118.773 115.700 -0.030 0.000 2.647 89 S HA 0.443 4.912 4.470 -0.001 0.000 0.251 89 S C 0.188 174.775 174.600 -0.023 0.000 1.320 89 S CA 0.637 58.828 58.200 -0.015 0.000 0.968 89 S CB 0.633 63.838 63.200 0.008 0.000 1.005 89 S HN 0.593 nan 8.310 nan 0.000 0.576 90 T N 0.826 115.369 114.554 -0.018 0.000 3.579 90 T HA 0.457 4.806 4.350 -0.001 0.000 0.360 90 T C -1.305 173.380 174.700 -0.025 0.000 1.285 90 T CA -0.621 61.464 62.100 -0.025 0.000 1.127 90 T CB 1.283 70.134 68.868 -0.029 0.000 1.244 90 T HN 0.568 nan 8.240 nan 0.000 0.476 91 S N 0.650 116.332 115.700 -0.031 0.000 2.661 91 S HA 0.733 5.202 4.470 -0.001 0.000 0.285 91 S C 0.223 174.796 174.600 -0.045 0.000 1.138 91 S CA -0.530 57.649 58.200 -0.036 0.000 0.855 91 S CB 1.828 65.007 63.200 -0.035 0.000 1.136 91 S HN 0.602 nan 8.310 nan 0.000 0.484 92 T N 1.591 116.115 114.554 -0.049 0.000 3.129 92 T HA 0.327 4.677 4.350 -0.001 0.000 0.267 92 T C -0.941 173.718 174.700 -0.069 0.000 1.018 92 T CA -0.082 61.985 62.100 -0.054 0.000 0.903 92 T CB -0.256 68.585 68.868 -0.045 0.000 1.067 92 T HN 0.587 nan 8.240 nan 0.000 0.549 93 D N 0.156 120.509 120.400 -0.078 0.000 2.763 93 D HA 0.578 5.217 4.640 -0.001 0.000 0.235 93 D C 0.718 176.946 176.300 -0.120 0.000 1.334 93 D CA -0.448 53.487 54.000 -0.108 0.000 0.950 93 D CB 1.068 41.805 40.800 -0.105 0.000 1.433 93 D HN -0.051 nan 8.370 nan 0.000 0.580 94 A N 3.356 126.087 122.820 -0.148 0.000 1.929 94 A HA 0.166 4.485 4.320 -0.001 0.000 0.216 94 A C 2.190 179.672 177.584 -0.170 0.000 1.176 94 A CA 1.569 53.522 52.037 -0.141 0.000 0.628 94 A CB -0.656 18.247 19.000 -0.162 0.000 0.816 94 A HN 0.686 nan 8.150 nan 0.000 0.444 95 A N 0.651 123.282 122.820 -0.316 0.000 1.958 95 A HA -0.172 4.147 4.320 -0.001 0.000 0.221 95 A C 2.308 179.762 177.584 -0.217 0.000 1.178 95 A CA 2.349 54.043 52.037 -0.572 0.000 0.642 95 A CB -0.978 17.366 19.000 -1.094 0.000 0.816 95 A HN 1.058 nan 8.150 nan 0.000 0.453 96 S N -1.572 114.052 115.700 -0.128 0.000 2.603 96 S HA 0.230 4.700 4.470 -0.001 0.000 0.220 96 S C 0.991 175.578 174.600 -0.022 0.000 0.967 96 S CA 0.762 58.942 58.200 -0.035 0.000 0.920 96 S CB 0.245 63.416 63.200 -0.048 0.000 0.773 96 S HN 0.308 nan 8.310 nan 0.000 0.529 97 V N 0.349 120.266 119.914 0.005 0.000 3.251 97 V HA 0.059 4.178 4.120 -0.001 0.000 0.239 97 V C 2.199 178.358 176.094 0.109 0.000 1.332 97 V CA 0.580 62.904 62.300 0.039 0.000 1.224 97 V CB 0.122 31.968 31.823 0.037 0.000 1.004 97 V HN 0.462 nan 8.190 nan 0.000 0.464 98 V N 0.047 120.021 119.914 0.100 0.000 2.794 98 V HA -0.325 3.795 4.120 -0.001 0.000 0.260 98 V C 2.446 178.652 176.094 0.187 0.000 1.103 98 V CA 2.518 64.894 62.300 0.127 0.000 1.125 98 V CB -1.577 30.321 31.823 0.125 0.000 0.702 98 V HN 0.801 nan 8.190 nan 0.000 0.494 99 H N 1.434 120.558 119.070 0.089 0.000 2.394 99 H HA -0.205 4.350 4.556 -0.001 0.000 0.297 99 H C 2.131 177.493 175.328 0.057 0.000 1.113 99 H CA 2.537 58.641 56.048 0.094 0.000 1.277 99 H CB -0.196 29.618 29.762 0.086 0.000 1.370 99 H HN 0.612 nan 8.280 nan 0.000 0.506 100 S N -0.643 115.222 115.700 0.275 0.000 2.554 100 S HA 0.093 4.563 4.470 -0.001 0.000 0.227 100 S C 0.969 175.514 174.600 -0.091 0.000 1.050 100 S CA 0.339 58.572 58.200 0.055 0.000 0.927 100 S CB -0.240 63.054 63.200 0.157 0.000 0.859 100 S HN 0.520 nan 8.310 nan 0.000 0.494 101 T N 2.294 116.745 114.554 -0.171 0.000 2.795 101 T HA 0.081 4.430 4.350 -0.001 0.000 0.314 101 T C 0.230 174.948 174.700 0.029 0.000 1.069 101 T CA 0.707 62.748 62.100 -0.097 0.000 1.071 101 T CB 0.327 69.312 68.868 0.194 0.000 0.988 101 T HN 0.530 nan 8.240 nan 0.000 0.543 102 D N 1.590 122.036 120.400 0.077 0.000 2.540 102 D HA 0.223 4.862 4.640 -0.001 0.000 0.229 102 D C -0.369 175.883 176.300 -0.080 0.000 1.250 102 D CA -0.271 53.682 54.000 -0.079 0.000 0.817 102 D CB 0.261 41.163 40.800 0.170 0.000 1.060 102 D HN 0.250 nan 8.370 nan 0.000 0.508 103 L N 0.692 121.895 121.223 -0.033 0.000 2.795 103 L HA 0.310 4.650 4.340 -0.001 0.000 0.260 103 L C -2.160 174.676 176.870 -0.057 0.000 0.935 103 L CA -0.661 54.128 54.840 -0.085 0.000 0.985 103 L CB 2.004 43.901 42.059 -0.270 0.000 1.433 103 L HN -0.195 nan 8.230 nan 0.000 0.447 104 V N 5.583 125.471 119.914 -0.043 0.000 2.384 104 V HA 0.631 4.750 4.120 -0.001 0.000 0.287 104 V C -0.457 175.583 176.094 -0.090 0.000 1.020 104 V CA -0.618 61.611 62.300 -0.118 0.000 0.850 104 V CB 1.847 33.463 31.823 -0.345 0.000 0.987 104 V HN 0.499 nan 8.190 nan 0.000 0.436 105 V N 4.603 124.487 119.914 -0.050 0.000 2.334 105 V HA 0.417 4.536 4.120 -0.001 0.000 0.281 105 V C 0.077 176.177 176.094 0.010 0.000 1.016 105 V CA -0.558 61.758 62.300 0.027 0.000 0.832 105 V CB 1.619 33.502 31.823 0.100 0.000 0.999 105 V HN 0.870 nan 8.190 nan 0.000 0.439 106 E N 4.345 124.574 120.200 0.048 0.000 2.216 106 E HA 0.675 5.024 4.350 -0.001 0.000 0.279 106 E C -0.450 176.187 176.600 0.061 0.000 0.997 106 E CA -0.504 55.898 56.400 0.003 0.000 0.817 106 E CB 1.942 31.620 29.700 -0.036 0.000 1.096 106 E HN 0.731 nan 8.360 nan 0.000 0.393 107 A N 6.413 129.239 122.820 0.009 0.000 3.474 107 A HA 0.305 4.624 4.320 -0.001 0.000 0.251 107 A C -0.206 177.371 177.584 -0.012 0.000 1.062 107 A CA -0.556 51.499 52.037 0.030 0.000 0.945 107 A CB -0.623 18.392 19.000 0.025 0.000 1.296 107 A HN 0.593 nan 8.150 nan 0.000 0.592 108 I N -2.332 118.225 120.570 -0.022 0.000 3.474 108 I HA 0.787 4.956 4.170 -0.001 0.000 0.294 108 I C 0.627 176.726 176.117 -0.030 0.000 1.185 108 I CA -1.305 59.968 61.300 -0.045 0.000 1.003 108 I CB 1.266 39.219 38.000 -0.079 0.000 1.327 108 I HN 0.033 nan 8.210 nan 0.000 0.541 109 V N 2.107 121.994 119.914 -0.046 0.000 2.902 109 V HA -0.161 3.958 4.120 -0.001 0.000 0.297 109 V C 0.613 176.687 176.094 -0.033 0.000 1.230 109 V CA 0.528 62.794 62.300 -0.056 0.000 1.344 109 V CB 0.097 31.884 31.823 -0.060 0.000 0.889 109 V HN 0.925 nan 8.190 nan 0.000 0.515 110 E N 5.985 126.144 120.200 -0.068 0.000 1.842 110 E HA 0.181 4.530 4.350 -0.001 0.000 0.278 110 E C -0.265 176.353 176.600 0.030 0.000 1.171 110 E CA 0.280 56.670 56.400 -0.016 0.000 1.127 110 E CB -0.369 29.265 29.700 -0.111 0.000 1.100 110 E HN 0.698 nan 8.360 nan 0.000 0.456 111 N N 4.278 123.023 118.700 0.075 0.000 2.430 111 N HA 0.049 4.789 4.740 -0.001 0.000 0.290 111 N C 0.215 175.796 175.510 0.119 0.000 1.063 111 N CA -0.464 52.646 53.050 0.101 0.000 0.883 111 N CB 1.233 39.748 38.487 0.046 0.000 1.465 111 N HN 0.360 nan 8.380 nan 0.000 0.493 112 L N 5.266 126.571 121.223 0.137 0.000 1.989 112 L HA -0.086 4.254 4.340 -0.001 0.000 0.211 112 L C 2.317 179.250 176.870 0.105 0.000 1.071 112 L CA 2.054 56.970 54.840 0.126 0.000 0.749 112 L CB -0.616 41.505 42.059 0.104 0.000 0.890 112 L HN 0.721 nan 8.230 nan 0.000 0.431 113 K N -0.800 119.648 120.400 0.080 0.000 1.978 113 K HA -0.170 4.149 4.320 -0.001 0.000 0.214 113 K C 1.887 178.524 176.600 0.060 0.000 1.049 113 K CA 2.499 58.825 56.287 0.065 0.000 0.939 113 K CB -0.412 32.116 32.500 0.048 0.000 0.721 113 K HN 0.269 nan 8.250 nan 0.000 0.441 114 V N 1.933 121.873 119.914 0.044 0.000 2.250 114 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 114 V C 2.595 178.695 176.094 0.010 0.000 1.060 114 V CA 2.423 64.733 62.300 0.018 0.000 1.030 114 V CB -0.637 31.188 31.823 0.003 0.000 0.643 114 V HN 0.468 nan 8.190 nan 0.000 0.445 115 K N -0.526 119.898 120.400 0.040 0.000 2.147 115 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 115 K C 2.497 179.180 176.600 0.138 0.000 1.049 115 K CA 1.511 57.823 56.287 0.042 0.000 0.936 115 K CB -0.185 32.401 32.500 0.144 0.000 0.722 115 K HN 0.414 nan 8.250 nan 0.000 0.446 116 S N 0.701 116.508 115.700 0.180 0.000 2.345 116 S HA -0.110 4.360 4.470 -0.001 0.000 0.219 116 S C 1.513 176.228 174.600 0.192 0.000 1.031 116 S CA 1.176 59.516 58.200 0.232 0.000 0.984 116 S CB -0.081 63.204 63.200 0.143 0.000 0.874 116 S HN 0.352 nan 8.310 nan 0.000 0.451 117 E N 0.730 120.993 120.200 0.105 0.000 2.038 117 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 117 E C 2.117 178.762 176.600 0.075 0.000 1.000 117 E CA 1.359 57.810 56.400 0.084 0.000 0.803 117 E CB -0.411 29.318 29.700 0.048 0.000 0.750 117 E HN 0.363 nan 8.360 nan 0.000 0.448 118 L N 0.762 121.979 121.223 -0.010 0.000 2.034 118 L HA -0.248 4.092 4.340 -0.001 0.000 0.217 118 L C 2.094 178.946 176.870 -0.030 0.000 1.077 118 L CA 1.846 56.624 54.840 -0.104 0.000 0.769 118 L CB -0.615 41.275 42.059 -0.280 0.000 0.890 118 L HN 0.010 nan 8.230 nan 0.000 0.435 119 F N 0.219 120.239 119.950 0.116 0.000 2.134 119 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 119 F C 2.608 178.558 175.800 0.250 0.000 1.097 119 F CA 1.862 59.995 58.000 0.223 0.000 1.264 119 F CB -0.856 38.327 39.000 0.305 0.000 1.001 119 F HN 0.157 nan 8.300 nan 0.000 0.479 120 K N 0.361 120.974 120.400 0.355 0.000 2.103 120 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 120 K C 2.398 179.145 176.600 0.246 0.000 1.048 120 K CA 1.467 57.900 56.287 0.243 0.000 0.930 120 K CB -0.044 32.552 32.500 0.161 0.000 0.716 120 K HN 0.166 nan 8.250 nan 0.000 0.444 121 R N 0.713 121.352 120.500 0.231 0.000 2.070 121 R HA -0.071 4.269 4.340 -0.001 0.000 0.227 121 R C 2.324 178.840 176.300 0.360 0.000 1.147 121 R CA 1.523 57.775 56.100 0.253 0.000 0.924 121 R CB -0.504 29.875 30.300 0.132 0.000 0.827 121 R HN 0.178 nan 8.270 nan 0.000 0.431 122 L N 1.273 122.660 121.223 0.273 0.000 2.270 122 L HA -0.227 4.112 4.340 -0.001 0.000 0.217 122 L C 2.117 179.316 176.870 0.548 0.000 1.107 122 L CA 1.498 56.532 54.840 0.324 0.000 0.772 122 L CB -0.741 41.390 42.059 0.120 0.000 0.902 122 L HN 0.431 nan 8.230 nan 0.000 0.439 123 D N 0.230 120.959 120.400 0.549 0.000 2.218 123 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 123 D C 2.027 178.480 176.300 0.255 0.000 0.976 123 D CA 1.292 55.530 54.000 0.396 0.000 0.853 123 D CB 0.245 41.204 40.800 0.265 0.000 0.939 123 D HN 0.283 nan 8.370 nan 0.000 0.481 124 K N -0.689 119.879 120.400 0.281 0.000 1.979 124 K HA -0.053 4.267 4.320 -0.001 0.000 0.213 124 K C 2.119 178.802 176.600 0.138 0.000 1.036 124 K CA 1.042 57.404 56.287 0.125 0.000 0.954 124 K CB -0.589 31.911 32.500 0.001 0.000 0.743 124 K HN 0.112 nan 8.250 nan 0.000 0.443 125 F N 2.050 122.067 119.950 0.112 0.000 2.236 125 F HA -0.136 4.390 4.527 -0.001 0.000 0.302 125 F C 1.505 177.382 175.800 0.128 0.000 1.073 125 F CA 0.408 58.474 58.000 0.111 0.000 1.336 125 F CB -1.084 37.979 39.000 0.104 0.000 1.040 125 F HN 0.053 nan 8.300 nan 0.000 0.507 126 A N 0.330 123.372 122.820 0.370 0.000 2.455 126 A HA 0.499 4.819 4.320 -0.001 0.000 0.244 126 A C 0.761 178.443 177.584 0.165 0.000 1.099 126 A CA -0.053 52.165 52.037 0.302 0.000 0.786 126 A CB -0.299 18.981 19.000 0.467 0.000 1.051 126 A HN 0.318 nan 8.150 nan 0.000 0.508 127 A N -0.800 122.085 122.820 0.109 0.000 2.239 127 A HA 0.511 4.830 4.320 -0.001 0.000 0.303 127 A C 1.104 178.717 177.584 0.049 0.000 1.114 127 A CA 0.394 52.480 52.037 0.082 0.000 0.871 127 A CB 0.136 19.240 19.000 0.172 0.000 1.201 127 A HN 0.995 nan 8.150 nan 0.000 0.506 128 E N -0.644 119.639 120.200 0.138 0.000 2.004 128 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 128 E C 1.812 178.446 176.600 0.056 0.000 0.985 128 E CA 1.114 57.567 56.400 0.088 0.000 0.832 128 E CB -0.506 29.254 29.700 0.099 0.000 0.787 128 E HN 0.861 nan 8.360 nan 0.000 0.466 129 H N 0.528 119.585 119.070 -0.021 0.000 2.407 129 H HA -0.113 4.442 4.556 -0.001 0.000 0.293 129 H C 0.353 175.679 175.328 -0.003 0.000 1.122 129 H CA 1.495 57.535 56.048 -0.014 0.000 1.232 129 H CB -2.199 27.559 29.762 -0.006 0.000 1.361 129 H HN 0.044 nan 8.280 nan 0.000 0.498 130 T N 2.940 117.027 114.554 -0.779 0.000 2.830 130 T HA 0.108 4.458 4.350 -0.001 0.000 0.282 130 T C 0.817 175.435 174.700 -0.136 0.000 1.024 130 T CA 0.552 62.400 62.100 -0.420 0.000 1.144 130 T CB 0.401 69.169 68.868 -0.167 0.000 1.035 130 T HN 0.238 nan 8.240 nan 0.000 0.507 131 I N 3.052 123.607 120.570 -0.025 0.000 2.460 131 I HA 0.430 4.599 4.170 -0.001 0.000 0.298 131 I C -0.452 175.825 176.117 0.266 0.000 0.989 131 I CA -0.812 60.501 61.300 0.022 0.000 1.173 131 I CB 1.239 39.217 38.000 -0.036 0.000 1.338 131 I HN 0.406 nan 8.210 nan 0.000 0.456 132 F N 3.987 123.798 119.950 -0.232 0.000 2.458 132 F HA 0.707 5.233 4.527 -0.001 0.000 0.336 132 F C 0.343 175.695 175.800 -0.746 0.000 1.114 132 F CA -1.281 56.480 58.000 -0.398 0.000 0.987 132 F CB 1.668 40.407 39.000 -0.435 0.000 1.130 132 F HN 0.374 nan 8.300 nan 0.000 0.458 133 A N 1.891 124.508 122.820 -0.338 0.000 2.449 133 A HA 0.712 5.031 4.320 -0.001 0.000 0.302 133 A C -0.872 176.644 177.584 -0.112 0.000 1.048 133 A CA -0.663 51.185 52.037 -0.315 0.000 0.708 133 A CB 1.917 20.857 19.000 -0.100 0.000 1.274 133 A HN 0.594 nan 8.150 nan 0.000 0.410 134 S N 0.043 115.728 115.700 -0.025 0.000 2.532 134 S HA 0.455 4.924 4.470 -0.001 0.000 0.301 134 S C 0.245 174.971 174.600 0.210 0.000 1.083 134 S CA -0.490 57.845 58.200 0.224 0.000 1.025 134 S CB 1.280 64.716 63.200 0.393 0.000 1.056 134 S HN 0.768 nan 8.310 nan 0.000 0.494 135 N N 1.939 120.791 118.700 0.254 0.000 2.235 135 N HA 0.117 4.857 4.740 -0.001 0.000 0.209 135 N C 0.254 175.979 175.510 0.358 0.000 1.122 135 N CA 0.007 53.236 53.050 0.298 0.000 0.845 135 N CB 0.308 38.962 38.487 0.278 0.000 1.004 135 N HN 0.582 nan 8.380 nan 0.000 0.499 136 T N -1.157 113.592 114.554 0.326 0.000 2.939 136 T HA 0.005 4.355 4.350 -0.001 0.000 0.319 136 T C 0.981 175.890 174.700 0.348 0.000 1.082 136 T CA 0.485 62.773 62.100 0.312 0.000 1.133 136 T CB 0.472 69.524 68.868 0.306 0.000 1.019 136 T HN 0.214 nan 8.240 nan 0.000 0.548 137 S N 1.592 117.450 115.700 0.263 0.000 2.527 137 S HA 0.086 4.556 4.470 -0.001 0.000 0.227 137 S C 1.796 176.391 174.600 -0.009 0.000 1.059 137 S CA 0.317 58.597 58.200 0.134 0.000 0.919 137 S CB 0.425 63.792 63.200 0.278 0.000 0.805 137 S HN 0.882 nan 8.310 nan 0.000 0.500 138 S N 0.469 116.251 115.700 0.137 0.000 2.629 138 S HA 0.463 4.932 4.470 -0.001 0.000 0.236 138 S C 0.174 174.857 174.600 0.137 0.000 1.010 138 S CA -0.511 57.773 58.200 0.140 0.000 0.981 138 S CB -0.087 63.151 63.200 0.063 0.000 0.919 138 S HN 0.191 nan 8.310 nan 0.000 0.514 139 L N 1.141 122.462 121.223 0.165 0.000 2.331 139 L HA 0.526 4.865 4.340 -0.001 0.000 0.268 139 L C 0.057 177.023 176.870 0.161 0.000 1.015 139 L CA -1.041 53.894 54.840 0.158 0.000 0.807 139 L CB 1.000 43.175 42.059 0.193 0.000 1.293 139 L HN 0.106 nan 8.230 nan 0.000 0.451 140 Q N 0.861 120.736 119.800 0.125 0.000 2.294 140 Q HA 0.226 4.565 4.340 -0.001 0.000 0.257 140 Q C 0.663 176.738 176.000 0.124 0.000 0.955 140 Q CA -0.547 55.325 55.803 0.115 0.000 0.936 140 Q CB 1.841 30.612 28.738 0.055 0.000 1.188 140 Q HN 0.460 nan 8.270 nan 0.000 0.420 141 I N 1.664 122.334 120.570 0.165 0.000 2.361 141 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 141 I C 1.871 178.000 176.117 0.020 0.000 1.133 141 I CA 1.326 62.724 61.300 0.163 0.000 1.413 141 I CB -1.221 36.888 38.000 0.182 0.000 1.073 141 I HN 0.650 nan 8.210 nan 0.000 0.424 142 T N 1.385 115.943 114.554 0.005 0.000 2.684 142 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 142 T C 1.998 176.627 174.700 -0.117 0.000 1.036 142 T CA 2.095 64.160 62.100 -0.058 0.000 1.148 142 T CB -0.325 68.526 68.868 -0.028 0.000 0.863 142 T HN 0.554 nan 8.240 nan 0.000 0.436 143 S N 1.149 116.807 115.700 -0.071 0.000 2.474 143 S HA 0.111 4.580 4.470 -0.001 0.000 0.235 143 S C 1.968 176.494 174.600 -0.124 0.000 0.997 143 S CA 0.486 58.641 58.200 -0.075 0.000 0.949 143 S CB -0.552 62.635 63.200 -0.021 0.000 0.766 143 S HN 0.391 nan 8.310 nan 0.000 0.517 144 L N 0.733 121.841 121.223 -0.192 0.000 2.127 144 L HA 0.191 4.530 4.340 -0.001 0.000 0.203 144 L C 3.048 179.411 176.870 -0.845 0.000 1.080 144 L CA 0.887 55.542 54.840 -0.308 0.000 0.768 144 L CB -0.704 41.267 42.059 -0.146 0.000 0.924 144 L HN 0.424 nan 8.230 nan 0.000 0.444 145 A N 0.128 122.287 122.820 -1.101 0.000 2.019 145 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 145 A C 1.761 179.012 177.584 -0.556 0.000 1.164 145 A CA 1.472 52.755 52.037 -1.256 0.000 0.644 145 A CB -0.449 18.136 19.000 -0.691 0.000 0.805 145 A HN 0.416 nan 8.150 nan 0.000 0.449 146 N N 0.083 118.579 118.700 -0.339 0.000 2.461 146 N HA 0.107 4.846 4.740 -0.001 0.000 0.188 146 N C 1.142 176.574 175.510 -0.129 0.000 1.134 146 N CA 0.849 53.789 53.050 -0.183 0.000 0.878 146 N CB -0.072 38.344 38.487 -0.118 0.000 0.972 146 N HN 0.468 nan 8.380 nan 0.000 0.456 147 A N 0.108 122.838 122.820 -0.151 0.000 2.278 147 A HA 0.112 4.431 4.320 -0.001 0.000 0.212 147 A C 1.123 178.713 177.584 0.010 0.000 1.213 147 A CA 0.320 52.340 52.037 -0.028 0.000 0.840 147 A CB -0.168 18.859 19.000 0.045 0.000 0.866 147 A HN 0.315 nan 8.150 nan 0.000 0.489 148 T N -5.071 109.446 114.554 -0.062 0.000 2.654 148 T HA 0.486 4.836 4.350 -0.001 0.000 0.289 148 T C 0.325 174.992 174.700 -0.054 0.000 1.062 148 T CA 0.457 62.547 62.100 -0.017 0.000 1.041 148 T CB 1.245 70.109 68.868 -0.006 0.000 1.417 148 T HN 0.376 nan 8.240 nan 0.000 0.510 149 T N -2.452 112.071 114.554 -0.052 0.000 3.231 149 T HA 0.336 4.685 4.350 -0.001 0.000 0.292 149 T C 0.769 175.423 174.700 -0.075 0.000 1.001 149 T CA -0.518 61.549 62.100 -0.055 0.000 0.920 149 T CB -0.179 68.669 68.868 -0.034 0.000 1.140 149 T HN 0.667 nan 8.240 nan 0.000 0.525 150 R N 0.620 121.056 120.500 -0.107 0.000 2.633 150 R HA 0.271 4.611 4.340 -0.001 0.000 0.348 150 R C 0.990 177.241 176.300 -0.081 0.000 1.100 150 R CA -0.102 55.916 56.100 -0.136 0.000 1.068 150 R CB 0.013 30.142 30.300 -0.284 0.000 1.351 150 R HN 0.216 nan 8.270 nan 0.000 0.575 151 Q N 0.715 120.474 119.800 -0.069 0.000 2.268 151 Q HA -0.223 4.116 4.340 -0.001 0.000 0.210 151 Q C 1.242 177.243 176.000 0.001 0.000 0.988 151 Q CA 2.213 57.990 55.803 -0.043 0.000 0.883 151 Q CB -0.003 28.693 28.738 -0.070 0.000 0.911 151 Q HN 0.523 nan 8.270 nan 0.000 0.430 152 D N -0.723 119.666 120.400 -0.018 0.000 2.347 152 D HA -0.122 4.517 4.640 -0.001 0.000 0.213 152 D C 0.648 176.943 176.300 -0.008 0.000 0.985 152 D CA 0.521 54.515 54.000 -0.011 0.000 0.879 152 D CB 0.068 40.856 40.800 -0.020 0.000 0.919 152 D HN 0.226 nan 8.370 nan 0.000 0.526 153 R N -0.680 119.809 120.500 -0.019 0.000 2.662 153 R HA 0.240 4.580 4.340 -0.001 0.000 0.396 153 R C -0.974 175.311 176.300 -0.024 0.000 1.096 153 R CA -0.469 55.605 56.100 -0.043 0.000 1.081 153 R CB 0.349 30.587 30.300 -0.103 0.000 1.382 153 R HN -0.005 nan 8.270 nan 0.000 0.580 154 F N 1.094 120.981 119.950 -0.104 0.000 2.493 154 F HA 0.692 5.219 4.527 -0.001 0.000 0.329 154 F C -0.734 175.026 175.800 -0.065 0.000 1.126 154 F CA -0.801 57.148 58.000 -0.086 0.000 0.937 154 F CB 1.427 40.340 39.000 -0.146 0.000 1.146 154 F HN 0.012 nan 8.300 nan 0.000 0.442 155 A N 3.150 125.872 122.820 -0.165 0.000 2.583 155 A HA 0.794 5.114 4.320 -0.001 0.000 0.289 155 A C -0.922 176.591 177.584 -0.118 0.000 1.151 155 A CA -0.466 51.544 52.037 -0.045 0.000 0.695 155 A CB 0.887 19.853 19.000 -0.057 0.000 1.290 155 A HN 1.057 nan 8.150 nan 0.000 0.419 156 G N -0.651 108.092 108.800 -0.095 0.000 2.356 156 G HA2 0.557 4.517 3.960 -0.001 0.000 0.298 156 G HA3 0.557 4.517 3.960 -0.001 0.000 0.298 156 G C -1.384 173.416 174.900 -0.167 0.000 1.145 156 G CA -0.190 44.827 45.100 -0.138 0.000 0.850 156 G HN 0.670 nan 8.290 nan 0.000 0.487 157 L N 2.600 123.757 121.223 -0.110 0.000 2.442 157 L HA 0.333 4.672 4.340 -0.001 0.000 0.261 157 L C -0.482 176.279 176.870 -0.182 0.000 1.000 157 L CA -0.728 54.003 54.840 -0.182 0.000 0.882 157 L CB 1.067 43.094 42.059 -0.053 0.000 1.207 157 L HN 0.686 nan 8.230 nan 0.000 0.443 158 H N 4.563 123.392 119.070 -0.402 0.000 2.581 158 H HA 0.391 4.946 4.556 -0.001 0.000 0.308 158 H C -1.130 173.946 175.328 -0.420 0.000 1.040 158 H CA -0.429 55.450 56.048 -0.281 0.000 1.231 158 H CB 0.670 30.345 29.762 -0.144 0.000 1.396 158 H HN 0.372 nan 8.280 nan 0.000 0.467 159 F N 3.783 123.534 119.950 -0.333 0.000 2.440 159 F HA 0.314 4.841 4.527 -0.001 0.000 0.328 159 F C -0.322 175.135 175.800 -0.572 0.000 1.070 159 F CA -0.716 57.130 58.000 -0.257 0.000 1.011 159 F CB 0.948 39.896 39.000 -0.087 0.000 1.226 159 F HN 0.377 nan 8.300 nan 0.000 0.491 160 F N 0.699 120.700 119.950 0.085 0.000 2.436 160 F HA 0.295 4.821 4.527 -0.001 0.000 0.340 160 F C 0.198 176.030 175.800 0.054 0.000 1.113 160 F CA -1.149 56.864 58.000 0.021 0.000 1.022 160 F CB 1.090 40.104 39.000 0.023 0.000 1.128 160 F HN 0.349 nan 8.300 nan 0.000 0.466 161 N N 3.633 122.432 118.700 0.165 0.000 2.483 161 N HA 0.253 4.993 4.740 -0.001 0.000 0.264 161 N C -2.857 172.750 175.510 0.163 0.000 1.197 161 N CA -1.113 52.009 53.050 0.120 0.000 0.927 161 N CB 0.549 39.077 38.487 0.068 0.000 1.065 161 N HN 0.160 nan 8.380 nan 0.000 0.461 162 P HA 0.144 nan 4.420 nan 0.000 0.297 162 P C 0.741 178.082 177.300 0.068 0.000 1.331 162 P CA -0.663 62.482 63.100 0.076 0.000 0.803 162 P CB 1.336 33.078 31.700 0.069 0.000 0.929 163 V N 6.501 126.434 119.914 0.033 0.000 2.233 163 V HA -0.245 3.874 4.120 -0.001 0.000 0.256 163 V C -0.324 175.780 176.094 0.017 0.000 1.069 163 V CA 2.572 64.875 62.300 0.005 0.000 1.054 163 V CB -2.388 29.348 31.823 -0.145 0.000 0.664 163 V HN 0.647 nan 8.190 nan 0.000 0.453 164 P HA -0.162 nan 4.420 nan 0.000 0.222 164 P C 1.510 178.831 177.300 0.035 0.000 1.142 164 P CA 1.729 64.838 63.100 0.015 0.000 0.788 164 P CB 0.015 31.726 31.700 0.017 0.000 0.767 165 L N -2.282 118.969 121.223 0.047 0.000 2.453 165 L HA 0.171 4.510 4.340 -0.001 0.000 0.190 165 L C 1.449 178.354 176.870 0.058 0.000 1.093 165 L CA -0.026 54.843 54.840 0.048 0.000 0.834 165 L CB -0.698 41.390 42.059 0.048 0.000 1.090 165 L HN -0.164 nan 8.230 nan 0.000 0.489 166 M N 2.515 122.166 119.600 0.085 0.000 2.501 166 M HA -0.039 4.440 4.480 -0.001 0.000 0.363 166 M C 0.403 176.768 176.300 0.107 0.000 1.708 166 M CA 0.701 56.059 55.300 0.097 0.000 1.078 166 M CB 0.031 32.740 32.600 0.182 0.000 2.107 166 M HN 0.049 nan 8.290 nan 0.000 0.466 167 K N 2.888 123.323 120.400 0.058 0.000 2.596 167 K HA 0.255 4.575 4.320 -0.001 0.000 0.211 167 K C -0.172 176.468 176.600 0.067 0.000 1.046 167 K CA -0.101 56.228 56.287 0.070 0.000 1.202 167 K CB -0.341 32.189 32.500 0.051 0.000 0.925 167 K HN 0.517 nan 8.250 nan 0.000 0.486 168 L N -0.626 120.633 121.223 0.060 0.000 2.322 168 L HA 0.565 4.904 4.340 -0.001 0.000 0.269 168 L C -1.087 175.902 176.870 0.198 0.000 1.012 168 L CA -0.838 54.015 54.840 0.021 0.000 0.815 168 L CB 2.152 44.078 42.059 -0.222 0.000 1.295 168 L HN -0.181 nan 8.230 nan 0.000 0.438 169 V N 3.079 123.070 119.914 0.129 0.000 2.697 169 V HA 0.395 4.515 4.120 -0.001 0.000 0.296 169 V C -1.273 174.832 176.094 0.018 0.000 1.140 169 V CA -0.372 61.934 62.300 0.009 0.000 0.921 169 V CB 1.959 33.655 31.823 -0.211 0.000 1.036 169 V HN 0.894 nan 8.190 nan 0.000 0.438 170 E N 5.105 125.356 120.200 0.084 0.000 2.194 170 E HA 0.421 4.770 4.350 -0.001 0.000 0.284 170 E C -0.741 175.779 176.600 -0.132 0.000 1.035 170 E CA -0.506 55.919 56.400 0.042 0.000 0.836 170 E CB 2.193 31.996 29.700 0.172 0.000 1.070 170 E HN 0.496 nan 8.360 nan 0.000 0.401 171 V N 4.891 124.731 119.914 -0.122 0.000 2.304 171 V HA 0.074 4.193 4.120 -0.001 0.000 0.262 171 V C -0.025 175.958 176.094 -0.185 0.000 1.061 171 V CA -0.565 61.649 62.300 -0.144 0.000 0.872 171 V CB 0.809 32.589 31.823 -0.071 0.000 1.077 171 V HN 0.431 nan 8.190 nan 0.000 0.480 172 V N 6.532 126.264 119.914 -0.303 0.000 2.488 172 V HA 0.331 4.450 4.120 -0.001 0.000 0.277 172 V C 0.372 176.374 176.094 -0.153 0.000 1.046 172 V CA -0.585 61.521 62.300 -0.323 0.000 0.986 172 V CB 1.085 32.535 31.823 -0.621 0.000 0.989 172 V HN 0.948 nan 8.190 nan 0.000 0.475 173 K N 2.486 122.832 120.400 -0.090 0.000 2.207 173 K HA 0.736 5.056 4.320 -0.001 0.000 0.255 173 K C -0.206 176.387 176.600 -0.013 0.000 0.941 173 K CA -0.578 55.687 56.287 -0.037 0.000 0.825 173 K CB 1.839 34.323 32.500 -0.026 0.000 1.119 173 K HN 0.638 nan 8.250 nan 0.000 0.430 174 T N -1.676 112.884 114.554 0.009 0.000 2.934 174 T HA 0.295 4.644 4.350 -0.001 0.000 0.283 174 T C -1.493 173.207 174.700 0.001 0.000 1.005 174 T CA -1.984 60.123 62.100 0.011 0.000 1.041 174 T CB 1.169 70.048 68.868 0.017 0.000 1.042 174 T HN 0.504 nan 8.240 nan 0.000 0.505 175 P HA -0.043 nan 4.420 nan 0.000 0.231 175 P C 1.069 178.364 177.300 -0.008 0.000 1.158 175 P CA 0.938 64.034 63.100 -0.007 0.000 0.763 175 P CB -0.038 31.656 31.700 -0.010 0.000 0.805 176 M N -1.732 117.864 119.600 -0.008 0.000 2.486 176 M HA 0.064 4.544 4.480 -0.001 0.000 0.264 176 M C 0.725 177.024 176.300 -0.001 0.000 1.125 176 M CA 0.556 55.850 55.300 -0.010 0.000 1.144 176 M CB -0.786 31.802 32.600 -0.020 0.000 1.353 176 M HN -0.269 nan 8.290 nan 0.000 0.466 177 T N 2.335 116.894 114.554 0.009 0.000 2.934 177 T HA 0.114 4.463 4.350 -0.001 0.000 0.306 177 T C 0.581 175.283 174.700 0.003 0.000 1.042 177 T CA -0.209 61.899 62.100 0.013 0.000 1.145 177 T CB 0.296 69.173 68.868 0.015 0.000 0.982 177 T HN 0.416 nan 8.240 nan 0.000 0.544 178 S N 2.427 118.128 115.700 0.001 0.000 2.632 178 S HA 0.219 4.688 4.470 -0.001 0.000 0.271 178 S C 1.217 175.818 174.600 0.002 0.000 1.260 178 S CA -0.821 57.379 58.200 -0.000 0.000 1.010 178 S CB 1.267 64.466 63.200 -0.003 0.000 0.965 178 S HN 0.599 nan 8.310 nan 0.000 0.534 179 Q N 1.235 121.037 119.800 0.003 0.000 2.084 179 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 179 Q C 2.036 178.042 176.000 0.010 0.000 0.978 179 Q CA 2.019 57.825 55.803 0.006 0.000 0.844 179 Q CB -0.426 28.315 28.738 0.006 0.000 0.898 179 Q HN 0.871 nan 8.270 nan 0.000 0.426 180 K N -1.156 119.250 120.400 0.010 0.000 2.063 180 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 180 K C 1.766 178.376 176.600 0.017 0.000 1.048 180 K CA 1.753 58.049 56.287 0.015 0.000 0.928 180 K CB -0.199 32.310 32.500 0.014 0.000 0.713 180 K HN 0.234 nan 8.250 nan 0.000 0.442 181 T N 1.686 116.245 114.554 0.009 0.000 2.881 181 T HA -0.075 4.275 4.350 -0.001 0.000 0.270 181 T C 1.714 176.421 174.700 0.011 0.000 1.068 181 T CA 1.031 63.135 62.100 0.006 0.000 1.131 181 T CB -0.020 68.845 68.868 -0.005 0.000 0.871 181 T HN 0.154 nan 8.240 nan 0.000 0.479 182 L N 0.538 121.768 121.223 0.012 0.000 2.034 182 L HA 0.007 4.347 4.340 -0.001 0.000 0.203 182 L C 2.719 179.608 176.870 0.031 0.000 1.074 182 L CA 1.283 56.132 54.840 0.015 0.000 0.748 182 L CB -0.538 41.526 42.059 0.008 0.000 0.905 182 L HN 0.221 nan 8.230 nan 0.000 0.439 183 E N -0.327 119.892 120.200 0.032 0.000 2.160 183 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 183 E C 2.285 178.922 176.600 0.062 0.000 0.991 183 E CA 1.368 57.793 56.400 0.042 0.000 0.810 183 E CB -0.117 29.603 29.700 0.034 0.000 0.742 183 E HN 0.316 nan 8.360 nan 0.000 0.466 184 S N 0.709 116.444 115.700 0.059 0.000 2.356 184 S HA -0.118 4.351 4.470 -0.001 0.000 0.223 184 S C 1.978 176.651 174.600 0.120 0.000 1.032 184 S CA 0.856 59.102 58.200 0.077 0.000 1.005 184 S CB -0.102 63.127 63.200 0.049 0.000 0.867 184 S HN 0.180 nan 8.310 nan 0.000 0.449 185 L N 0.907 122.193 121.223 0.105 0.000 2.093 185 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 185 L C 2.484 179.459 176.870 0.175 0.000 1.085 185 L CA 0.733 55.671 54.840 0.164 0.000 0.755 185 L CB -0.572 41.539 42.059 0.087 0.000 0.904 185 L HN 0.225 nan 8.230 nan 0.000 0.435 186 V N -0.088 119.888 119.914 0.104 0.000 2.255 186 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 186 V C 2.191 178.341 176.094 0.094 0.000 1.051 186 V CA 2.024 64.371 62.300 0.078 0.000 1.018 186 V CB -0.504 31.351 31.823 0.053 0.000 0.641 186 V HN 0.456 nan 8.190 nan 0.000 0.445 187 D N -0.519 119.949 120.400 0.114 0.000 2.133 187 D HA -0.213 4.426 4.640 -0.001 0.000 0.195 187 D C 1.955 178.365 176.300 0.183 0.000 0.997 187 D CA 1.638 55.712 54.000 0.125 0.000 0.840 187 D CB -0.300 40.577 40.800 0.129 0.000 0.947 187 D HN 0.464 nan 8.370 nan 0.000 0.452 188 F N 2.137 122.137 119.950 0.083 0.000 2.095 188 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 188 F C 2.446 178.299 175.800 0.089 0.000 1.104 188 F CA 1.305 59.365 58.000 0.100 0.000 1.232 188 F CB -0.471 38.568 39.000 0.065 0.000 0.987 188 F HN -0.180 nan 8.300 nan 0.000 0.475 189 S N 0.572 116.212 115.700 -0.100 0.000 2.359 189 S HA -0.221 4.249 4.470 -0.001 0.000 0.224 189 S C 1.937 176.467 174.600 -0.118 0.000 1.035 189 S CA 1.646 59.737 58.200 -0.182 0.000 1.018 189 S CB -0.384 62.798 63.200 -0.030 0.000 0.876 189 S HN 0.423 nan 8.310 nan 0.000 0.448 190 K N 0.780 121.160 120.400 -0.034 0.000 2.097 190 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 190 K C 2.146 178.741 176.600 -0.008 0.000 1.049 190 K CA 1.578 57.856 56.287 -0.014 0.000 0.933 190 K CB -0.495 32.005 32.500 0.000 0.000 0.717 190 K HN 0.565 nan 8.250 nan 0.000 0.442 191 T N -0.996 113.566 114.554 0.013 0.000 3.215 191 T HA 0.088 4.437 4.350 -0.001 0.000 0.254 191 T C 1.288 176.027 174.700 0.065 0.000 1.149 191 T CA 0.344 62.488 62.100 0.072 0.000 1.042 191 T CB -0.121 68.856 68.868 0.183 0.000 0.966 191 T HN 0.072 nan 8.240 nan 0.000 0.534 192 L N 0.014 121.204 121.223 -0.055 0.000 2.808 192 L HA 0.440 4.779 4.340 -0.001 0.000 0.246 192 L C 2.010 178.872 176.870 -0.015 0.000 1.153 192 L CA 0.170 54.969 54.840 -0.068 0.000 0.956 192 L CB -0.177 41.746 42.059 -0.227 0.000 1.270 192 L HN 0.524 nan 8.230 nan 0.000 0.528 193 G N 0.177 108.975 108.800 -0.003 0.000 2.212 193 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.266 193 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.266 193 G C 0.483 175.398 174.900 0.026 0.000 0.978 193 G CA 0.092 45.197 45.100 0.009 0.000 0.632 193 G HN 0.212 nan 8.290 nan 0.000 0.537 194 K N 0.549 120.967 120.400 0.029 0.000 2.258 194 K HA 0.322 4.641 4.320 -0.001 0.000 0.264 194 K C -0.162 176.501 176.600 0.106 0.000 1.007 194 K CA -0.351 55.981 56.287 0.075 0.000 0.941 194 K CB 0.851 33.405 32.500 0.091 0.000 0.966 194 K HN 0.589 nan 8.250 nan 0.000 0.480 195 H N 3.337 122.410 119.070 0.005 0.000 2.638 195 H HA 0.264 4.819 4.556 -0.001 0.000 0.303 195 H C -2.257 173.068 175.328 -0.004 0.000 1.034 195 H CA -2.065 53.980 56.048 -0.004 0.000 1.225 195 H CB 1.395 31.152 29.762 -0.009 0.000 1.394 195 H HN 0.263 nan 8.280 nan 0.000 0.477 196 P HA 0.076 nan 4.420 nan 0.000 0.282 196 P C -0.918 176.470 177.300 0.147 0.000 1.249 196 P CA -0.417 62.767 63.100 0.140 0.000 0.806 196 P CB 2.305 34.050 31.700 0.077 0.000 0.984 197 V N -0.741 119.197 119.914 0.039 0.000 2.789 197 V HA 0.618 4.738 4.120 -0.001 0.000 0.311 197 V C -0.007 176.091 176.094 0.006 0.000 1.073 197 V CA -0.919 61.392 62.300 0.018 0.000 0.921 197 V CB 1.431 33.237 31.823 -0.028 0.000 1.009 197 V HN 0.597 nan 8.190 nan 0.000 0.426 198 S N 2.257 117.961 115.700 0.006 0.000 2.578 198 S HA 0.856 5.325 4.470 -0.001 0.000 0.283 198 S C -0.221 174.370 174.600 -0.016 0.000 1.195 198 S CA 0.031 58.223 58.200 -0.013 0.000 1.050 198 S CB 0.637 63.834 63.200 -0.004 0.000 1.012 198 S HN 1.863 nan 8.310 nan 0.000 0.511 199 C N 3.541 122.817 119.300 -0.039 0.000 3.241 199 C HA 0.627 5.086 4.460 -0.001 0.000 0.348 199 C C -0.511 174.458 174.990 -0.035 0.000 1.180 199 C CA -1.502 57.503 59.018 -0.022 0.000 1.273 199 C CB 0.564 28.308 27.740 0.007 0.000 1.620 199 C HN 0.746 nan 8.230 nan 0.000 0.510 200 K N 0.718 121.118 120.400 -0.000 0.000 2.181 200 K HA 0.166 4.486 4.320 -0.001 0.000 0.239 200 K C 0.062 176.681 176.600 0.032 0.000 1.073 200 K CA -0.007 56.284 56.287 0.006 0.000 0.839 200 K CB 0.253 32.761 32.500 0.012 0.000 1.116 200 K HN 0.948 nan 8.250 nan 0.000 0.518 201 D N 1.213 121.640 120.400 0.045 0.000 2.767 201 D HA 0.058 4.698 4.640 -0.001 0.000 0.241 201 D C -0.797 175.566 176.300 0.106 0.000 1.187 201 D CA -0.272 53.791 54.000 0.106 0.000 0.999 201 D CB -0.335 40.509 40.800 0.074 0.000 1.042 201 D HN 0.425 nan 8.370 nan 0.000 0.510 202 T N -0.790 113.835 114.554 0.119 0.000 2.945 202 T HA 0.599 4.949 4.350 -0.001 0.000 0.286 202 T C -2.524 172.113 174.700 -0.105 0.000 1.025 202 T CA -2.052 60.046 62.100 -0.003 0.000 1.039 202 T CB 1.710 70.562 68.868 -0.027 0.000 1.068 202 T HN 0.029 nan 8.240 nan 0.000 0.497 203 P HA 0.197 nan 4.420 nan 0.000 0.263 203 P C 1.044 177.783 177.300 -0.935 0.000 1.195 203 P CA 0.814 63.503 63.100 -0.685 0.000 0.762 203 P CB 0.320 31.476 31.700 -0.906 0.000 0.799 204 G N 2.791 111.076 108.800 -0.859 0.000 2.184 204 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.264 204 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.264 204 G C 0.467 175.163 174.900 -0.340 0.000 0.975 204 G CA 0.208 44.984 45.100 -0.539 0.000 0.642 204 G HN 0.388 nan 8.290 nan 0.000 0.536 205 F N -1.665 118.211 119.950 -0.125 0.000 2.640 205 F HA -0.344 4.182 4.527 -0.001 0.000 0.227 205 F C 2.315 178.096 175.800 -0.031 0.000 1.481 205 F CA 1.647 59.606 58.000 -0.068 0.000 1.964 205 F CB -1.780 37.188 39.000 -0.054 0.000 0.564 205 F HN 0.230 nan 8.300 nan 0.000 0.224 206 I N -1.613 119.124 120.570 0.279 0.000 3.649 206 I HA -0.031 4.138 4.170 -0.001 0.000 0.234 206 I C 1.942 178.155 176.117 0.160 0.000 1.053 206 I CA 0.644 62.039 61.300 0.159 0.000 1.538 206 I CB -0.752 37.330 38.000 0.137 0.000 1.445 206 I HN 0.273 nan 8.210 nan 0.000 0.464 207 V N 2.190 122.250 119.914 0.243 0.000 2.244 207 V HA -0.386 3.733 4.120 -0.001 0.000 0.248 207 V C 2.134 178.372 176.094 0.241 0.000 1.038 207 V CA 2.522 64.967 62.300 0.242 0.000 1.026 207 V CB -1.178 30.899 31.823 0.425 0.000 0.660 207 V HN 0.482 nan 8.190 nan 0.000 0.472 208 N N -0.191 118.707 118.700 0.330 0.000 2.247 208 N HA -0.233 4.507 4.740 -0.001 0.000 0.189 208 N C 1.860 177.559 175.510 0.315 0.000 1.009 208 N CA 1.665 54.919 53.050 0.340 0.000 0.872 208 N CB -0.625 38.122 38.487 0.432 0.000 0.980 208 N HN 0.414 nan 8.380 nan 0.000 0.436 209 R N 1.199 121.764 120.500 0.107 0.000 2.096 209 R HA 0.077 4.416 4.340 -0.001 0.000 0.235 209 R C 1.968 178.275 176.300 0.012 0.000 1.127 209 R CA 1.033 57.084 56.100 -0.082 0.000 0.968 209 R CB -0.497 29.707 30.300 -0.161 0.000 0.861 209 R HN 0.254 nan 8.270 nan 0.000 0.440 210 L N -0.404 120.850 121.223 0.052 0.000 2.375 210 L HA 0.082 4.421 4.340 -0.001 0.000 0.215 210 L C 1.825 178.744 176.870 0.082 0.000 1.108 210 L CA 0.062 54.928 54.840 0.043 0.000 0.830 210 L CB -0.165 41.905 42.059 0.019 0.000 0.959 210 L HN 0.195 nan 8.230 nan 0.000 0.457 211 L N -0.807 120.491 121.223 0.126 0.000 2.121 211 L HA -0.014 4.325 4.340 -0.001 0.000 0.200 211 L C 2.322 179.306 176.870 0.189 0.000 1.077 211 L CA 1.361 56.301 54.840 0.166 0.000 0.766 211 L CB -0.210 41.938 42.059 0.149 0.000 0.931 211 L HN -0.136 nan 8.230 nan 0.000 0.452 212 V N 1.636 121.648 119.914 0.162 0.000 2.287 212 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 212 V C -0.324 175.784 176.094 0.023 0.000 1.053 212 V CA 2.252 64.599 62.300 0.079 0.000 1.027 212 V CB -2.410 29.459 31.823 0.076 0.000 0.646 212 V HN 0.428 nan 8.190 nan 0.000 0.447 213 P HA -0.243 nan 4.420 nan 0.000 0.216 213 P C 1.659 178.958 177.300 -0.001 0.000 1.150 213 P CA 1.943 65.022 63.100 -0.035 0.000 0.837 213 P CB -0.189 31.453 31.700 -0.096 0.000 0.786 214 Y N 1.616 121.890 120.300 -0.043 0.000 2.114 214 Y HA -0.186 4.363 4.550 -0.001 0.000 0.284 214 Y C 2.389 178.245 175.900 -0.073 0.000 1.143 214 Y CA 1.274 59.353 58.100 -0.034 0.000 1.135 214 Y CB -1.512 36.946 38.460 -0.003 0.000 0.980 214 Y HN -0.257 nan 8.280 nan 0.000 0.499 215 L N 0.060 120.927 121.223 -0.594 0.000 2.013 215 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 215 L C 2.568 179.137 176.870 -0.503 0.000 1.073 215 L CA 2.032 56.459 54.840 -0.689 0.000 0.753 215 L CB -0.741 41.088 42.059 -0.384 0.000 0.890 215 L HN 0.306 nan 8.230 nan 0.000 0.432 216 I N -1.019 119.379 120.570 -0.288 0.000 2.252 216 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 216 I C 2.632 178.646 176.117 -0.171 0.000 1.102 216 I CA 0.913 62.095 61.300 -0.198 0.000 1.385 216 I CB -0.453 37.477 38.000 -0.117 0.000 1.064 216 I HN 0.245 nan 8.210 nan 0.000 0.414 217 E N 1.219 121.335 120.200 -0.140 0.000 2.097 217 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 217 E C 2.312 178.859 176.600 -0.089 0.000 1.000 217 E CA 1.595 57.956 56.400 -0.065 0.000 0.804 217 E CB -0.238 29.467 29.700 0.008 0.000 0.740 217 E HN 0.518 nan 8.360 nan 0.000 0.454 218 A N 0.804 123.480 122.820 -0.240 0.000 1.851 218 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 218 A C 2.627 180.095 177.584 -0.193 0.000 1.195 218 A CA 1.962 53.836 52.037 -0.270 0.000 0.622 218 A CB -0.950 17.677 19.000 -0.620 0.000 0.831 218 A HN 0.155 nan 8.150 nan 0.000 0.444 219 V N 0.253 119.937 119.914 -0.384 0.000 2.380 219 V HA -0.334 3.786 4.120 -0.001 0.000 0.251 219 V C 2.653 178.841 176.094 0.157 0.000 1.063 219 V CA 2.414 64.657 62.300 -0.094 0.000 1.055 219 V CB -0.966 30.791 31.823 -0.110 0.000 0.657 219 V HN 0.522 nan 8.190 nan 0.000 0.455 220 R N -0.544 119.989 120.500 0.055 0.000 2.081 220 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 220 R C 2.365 178.725 176.300 0.100 0.000 1.131 220 R CA 1.567 57.711 56.100 0.073 0.000 0.960 220 R CB -0.505 29.815 30.300 0.032 0.000 0.856 220 R HN 0.444 nan 8.270 nan 0.000 0.436 221 L N 0.159 121.448 121.223 0.109 0.000 2.012 221 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 221 L C 2.434 179.412 176.870 0.180 0.000 1.073 221 L CA 1.499 56.414 54.840 0.124 0.000 0.748 221 L CB -0.360 41.774 42.059 0.125 0.000 0.891 221 L HN 0.162 nan 8.230 nan 0.000 0.431 222 Y N 0.986 121.367 120.300 0.135 0.000 2.114 222 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 222 Y C 2.414 178.370 175.900 0.093 0.000 1.143 222 Y CA 2.094 60.273 58.100 0.133 0.000 1.135 222 Y CB -0.410 38.199 38.460 0.248 0.000 0.980 222 Y HN 0.285 nan 8.280 nan 0.000 0.499 223 E N -0.061 120.142 120.200 0.005 0.000 2.097 223 E HA -0.297 4.052 4.350 -0.001 0.000 0.196 223 E C 2.329 178.861 176.600 -0.114 0.000 1.000 223 E CA 1.405 57.729 56.400 -0.127 0.000 0.804 223 E CB -0.315 29.400 29.700 0.026 0.000 0.740 223 E HN 0.387 nan 8.360 nan 0.000 0.454 224 R N -0.537 119.943 120.500 -0.033 0.000 2.211 224 R HA -0.157 4.183 4.340 -0.001 0.000 0.240 224 R C 1.382 177.654 176.300 -0.048 0.000 1.144 224 R CA 1.224 57.311 56.100 -0.022 0.000 0.992 224 R CB -0.206 30.102 30.300 0.013 0.000 0.869 224 R HN 0.392 nan 8.270 nan 0.000 0.462 225 G N -0.763 107.984 108.800 -0.088 0.000 2.157 225 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.239 225 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.239 225 G C 0.283 175.168 174.900 -0.024 0.000 0.982 225 G CA 0.360 45.403 45.100 -0.095 0.000 0.650 225 G HN 0.365 nan 8.290 nan 0.000 0.527 226 D N 0.370 120.778 120.400 0.013 0.000 2.219 226 D HA 0.364 5.003 4.640 -0.001 0.000 0.205 226 D C 1.534 177.867 176.300 0.054 0.000 0.970 226 D CA 1.869 55.891 54.000 0.035 0.000 0.851 226 D CB 0.180 41.008 40.800 0.046 0.000 0.943 226 D HN 1.188 nan 8.370 nan 0.000 0.488 227 A N -0.446 122.427 122.820 0.088 0.000 2.515 227 A HA 0.574 4.893 4.320 -0.001 0.000 0.299 227 A C -1.002 176.685 177.584 0.170 0.000 1.179 227 A CA -0.456 51.644 52.037 0.104 0.000 0.656 227 A CB 0.968 20.031 19.000 0.104 0.000 1.306 227 A HN 0.027 nan 8.150 nan 0.000 0.459 228 S N -0.493 115.284 115.700 0.129 0.000 2.549 228 S HA 0.498 4.967 4.470 -0.001 0.000 0.297 228 S C 0.459 175.011 174.600 -0.079 0.000 1.115 228 S CA -0.331 57.942 58.200 0.121 0.000 1.059 228 S CB 1.566 64.806 63.200 0.066 0.000 1.046 228 S HN 0.688 nan 8.310 nan 0.000 0.506 229 K N 1.198 121.332 120.400 -0.443 0.000 2.052 229 K HA -0.225 4.094 4.320 -0.001 0.000 0.215 229 K C 1.753 178.148 176.600 -0.341 0.000 1.053 229 K CA 2.328 58.015 56.287 -1.001 0.000 0.934 229 K CB -0.337 31.417 32.500 -1.244 0.000 0.717 229 K HN 0.676 nan 8.250 nan 0.000 0.450 230 E N 0.843 120.971 120.200 -0.119 0.000 2.051 230 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 230 E C 1.761 178.363 176.600 0.004 0.000 0.991 230 E CA 1.487 57.878 56.400 -0.015 0.000 0.799 230 E CB -0.259 29.421 29.700 -0.033 0.000 0.748 230 E HN 0.248 nan 8.360 nan 0.000 0.449 231 D N 0.009 120.410 120.400 0.002 0.000 2.117 231 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 231 D C 1.867 178.200 176.300 0.055 0.000 0.987 231 D CA 0.690 54.706 54.000 0.026 0.000 0.829 231 D CB -0.117 40.701 40.800 0.030 0.000 0.961 231 D HN 0.083 nan 8.370 nan 0.000 0.460 232 I N 1.438 122.056 120.570 0.081 0.000 2.163 232 I HA -0.237 3.933 4.170 -0.001 0.000 0.243 232 I C 1.827 178.039 176.117 0.159 0.000 1.085 232 I CA 1.349 62.739 61.300 0.149 0.000 1.347 232 I CB -1.015 37.154 38.000 0.282 0.000 1.044 232 I HN -0.029 nan 8.210 nan 0.000 0.408 233 D N 0.663 121.165 120.400 0.171 0.000 2.097 233 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 233 D C 2.236 178.601 176.300 0.107 0.000 0.989 233 D CA 1.711 55.817 54.000 0.176 0.000 0.827 233 D CB -0.285 40.634 40.800 0.199 0.000 0.966 233 D HN 0.259 nan 8.370 nan 0.000 0.456 234 T N 0.689 115.283 114.554 0.067 0.000 2.746 234 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 234 T C 1.950 176.666 174.700 0.027 0.000 1.039 234 T CA 1.520 63.641 62.100 0.036 0.000 1.142 234 T CB -0.360 68.518 68.868 0.017 0.000 0.866 234 T HN 0.194 nan 8.240 nan 0.000 0.444 235 A N 2.432 125.271 122.820 0.033 0.000 1.849 235 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 235 A C 2.336 179.904 177.584 -0.027 0.000 1.202 235 A CA 1.860 53.903 52.037 0.010 0.000 0.629 235 A CB -0.713 18.304 19.000 0.029 0.000 0.834 235 A HN 0.341 nan 8.150 nan 0.000 0.447 236 M N -0.602 118.993 119.600 -0.009 0.000 2.213 236 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 236 M C 1.966 178.176 176.300 -0.150 0.000 1.062 236 M CA 1.561 56.785 55.300 -0.126 0.000 1.105 236 M CB -1.163 31.468 32.600 0.052 0.000 1.385 236 M HN 0.425 nan 8.290 nan 0.000 0.417 237 K N 0.317 120.717 120.400 0.000 0.000 2.025 237 K HA -0.030 4.289 4.320 -0.001 0.000 0.207 237 K C 2.043 178.632 176.600 -0.018 0.000 1.049 237 K CA 1.037 57.340 56.287 0.027 0.000 0.933 237 K CB -0.049 32.485 32.500 0.057 0.000 0.714 237 K HN 0.280 nan 8.250 nan 0.000 0.438 238 L N -1.004 120.202 121.223 -0.027 0.000 2.307 238 L HA 0.040 4.379 4.340 -0.001 0.000 0.211 238 L C 2.261 179.098 176.870 -0.056 0.000 1.099 238 L CA 0.743 55.564 54.840 -0.032 0.000 0.816 238 L CB -0.047 42.001 42.059 -0.018 0.000 0.952 238 L HN 0.283 nan 8.230 nan 0.000 0.455 239 G N -0.857 107.891 108.800 -0.087 0.000 2.559 239 G HA2 0.032 3.991 3.960 -0.001 0.000 0.209 239 G HA3 0.032 3.991 3.960 -0.001 0.000 0.209 239 G C 1.622 176.421 174.900 -0.168 0.000 1.151 239 G CA 0.699 45.736 45.100 -0.104 0.000 0.824 239 G HN 0.337 nan 8.290 nan 0.000 0.543 240 A N -0.538 122.101 122.820 -0.300 0.000 1.984 240 A HA 0.472 4.791 4.320 -0.001 0.000 0.214 240 A C 2.046 179.441 177.584 -0.316 0.000 1.173 240 A CA 1.641 53.384 52.037 -0.491 0.000 0.673 240 A CB -0.268 18.000 19.000 -1.219 0.000 0.830 240 A HN 1.575 nan 8.150 nan 0.000 0.453 241 G N -2.781 105.905 108.800 -0.191 0.000 2.179 241 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 241 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 241 G C -0.026 174.957 174.900 0.139 0.000 0.990 241 G CA 0.025 45.119 45.100 -0.011 0.000 0.646 241 G HN 0.308 nan 8.290 nan 0.000 0.517 242 Y N 0.424 120.720 120.300 -0.006 0.000 2.683 242 Y HA 0.281 4.831 4.550 -0.001 0.000 0.340 242 Y C -0.538 175.368 175.900 0.011 0.000 1.245 242 Y CA -1.193 56.910 58.100 0.004 0.000 1.485 242 Y CB -0.054 38.424 38.460 0.030 0.000 1.328 242 Y HN -0.001 nan 8.280 nan 0.000 0.603 243 P HA -0.030 nan 4.420 nan 0.000 0.219 243 P C -0.176 177.168 177.300 0.074 0.000 1.150 243 P CA 1.565 64.709 63.100 0.073 0.000 0.814 243 P CB 0.407 32.119 31.700 0.020 0.000 0.787 244 M N -1.750 117.919 119.600 0.115 0.000 2.550 244 M HA 0.448 4.927 4.480 -0.001 0.000 0.292 244 M C 0.165 176.581 176.300 0.194 0.000 1.221 244 M CA -0.929 54.441 55.300 0.117 0.000 0.873 244 M CB 2.467 35.104 32.600 0.063 0.000 1.727 244 M HN -0.240 nan 8.290 nan 0.000 0.459 245 G N 1.308 110.222 108.800 0.189 0.000 2.503 245 G HA2 0.365 4.324 3.960 -0.001 0.000 0.257 245 G HA3 0.365 4.324 3.960 -0.001 0.000 0.257 245 G C -1.734 173.275 174.900 0.181 0.000 1.214 245 G CA -1.129 44.104 45.100 0.221 0.000 0.839 245 G HN 0.467 nan 8.290 nan 0.000 0.559 246 P HA -0.208 nan 4.420 nan 0.000 0.216 246 P C 1.285 178.399 177.300 -0.310 0.000 1.154 246 P CA 1.458 64.439 63.100 -0.199 0.000 0.865 246 P CB 0.043 31.440 31.700 -0.505 0.000 0.789 247 F N 0.577 120.391 119.950 -0.227 0.000 2.325 247 F HA -0.029 4.498 4.527 -0.001 0.000 0.299 247 F C 2.527 178.274 175.800 -0.088 0.000 1.090 247 F CA 0.925 58.691 58.000 -0.390 0.000 1.392 247 F CB -0.903 37.695 39.000 -0.670 0.000 1.053 247 F HN -0.034 nan 8.300 nan 0.000 0.521 248 E N 0.253 120.628 120.200 0.291 0.000 2.015 248 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 248 E C 2.122 178.890 176.600 0.279 0.000 0.991 248 E CA 1.174 57.793 56.400 0.364 0.000 0.802 248 E CB -0.613 29.265 29.700 0.296 0.000 0.759 248 E HN 0.218 nan 8.360 nan 0.000 0.447 249 L N 1.569 122.903 121.223 0.186 0.000 2.043 249 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 249 L C 2.159 179.147 176.870 0.196 0.000 1.075 249 L CA 1.590 56.541 54.840 0.185 0.000 0.752 249 L CB -0.488 41.638 42.059 0.111 0.000 0.891 249 L HN 0.154 nan 8.230 nan 0.000 0.432 250 L N -0.991 120.288 121.223 0.094 0.000 2.017 250 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 250 L C 2.181 179.164 176.870 0.189 0.000 1.073 250 L CA 1.591 56.485 54.840 0.091 0.000 0.745 250 L CB -0.754 41.310 42.059 0.009 0.000 0.894 250 L HN 0.262 nan 8.230 nan 0.000 0.432 251 D N -1.260 119.306 120.400 0.275 0.000 2.263 251 D HA -0.218 4.421 4.640 -0.001 0.000 0.208 251 D C 1.787 178.205 176.300 0.197 0.000 0.971 251 D CA 0.925 55.097 54.000 0.287 0.000 0.867 251 D CB -0.002 41.064 40.800 0.444 0.000 0.929 251 D HN 0.333 nan 8.370 nan 0.000 0.492 252 Y N 0.405 120.764 120.300 0.098 0.000 2.365 252 Y HA -0.058 4.491 4.550 -0.001 0.000 0.293 252 Y C 1.873 177.792 175.900 0.031 0.000 1.119 252 Y CA 0.849 58.977 58.100 0.048 0.000 1.203 252 Y CB 0.114 38.617 38.460 0.071 0.000 1.026 252 Y HN -0.053 nan 8.280 nan 0.000 0.549 253 V N -2.070 117.823 119.914 -0.035 0.000 3.650 253 V HA 0.537 4.656 4.120 -0.001 0.000 0.271 253 V C 0.753 176.784 176.094 -0.105 0.000 1.281 253 V CA 0.442 62.661 62.300 -0.134 0.000 1.120 253 V CB -0.635 31.187 31.823 -0.003 0.000 0.856 253 V HN 0.597 nan 8.190 nan 0.000 0.443 254 G N 0.425 109.198 108.800 -0.045 0.000 3.338 254 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.686 254 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.686 254 G C -0.240 174.627 174.900 -0.055 0.000 1.053 254 G CA -0.164 44.911 45.100 -0.043 0.000 0.852 254 G HN 0.332 nan 8.290 nan 0.000 0.545 255 L N 1.360 122.573 121.223 -0.017 0.000 2.141 255 L HA -0.030 4.309 4.340 -0.001 0.000 0.209 255 L C 2.756 179.523 176.870 -0.172 0.000 1.094 255 L CA 1.836 56.658 54.840 -0.030 0.000 0.763 255 L CB -0.495 41.586 42.059 0.037 0.000 0.908 255 L HN 0.833 nan 8.230 nan 0.000 0.437 256 D N -0.706 119.441 120.400 -0.422 0.000 2.085 256 D HA -0.160 4.480 4.640 -0.001 0.000 0.199 256 D C 1.850 177.976 176.300 -0.289 0.000 0.981 256 D CA 1.726 55.394 54.000 -0.554 0.000 0.834 256 D CB -0.799 39.300 40.800 -1.168 0.000 0.992 256 D HN 0.111 nan 8.370 nan 0.000 0.457 257 T N 0.603 114.996 114.554 -0.269 0.000 2.685 257 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 257 T C 2.029 176.684 174.700 -0.075 0.000 1.034 257 T CA 2.537 64.540 62.100 -0.162 0.000 1.149 257 T CB -0.664 68.121 68.868 -0.137 0.000 0.860 257 T HN 0.310 nan 8.240 nan 0.000 0.449 258 T N 1.338 115.834 114.554 -0.098 0.000 2.851 258 T HA 0.015 4.365 4.350 -0.001 0.000 0.262 258 T C 1.932 176.558 174.700 -0.123 0.000 1.043 258 T CA 0.879 62.916 62.100 -0.106 0.000 1.140 258 T CB -0.093 68.729 68.868 -0.076 0.000 0.872 258 T HN 0.376 nan 8.240 nan 0.000 0.446 259 K N 0.370 120.713 120.400 -0.094 0.000 1.991 259 K HA -0.157 4.162 4.320 -0.001 0.000 0.212 259 K C 1.999 178.553 176.600 -0.076 0.000 1.049 259 K CA 1.361 57.598 56.287 -0.083 0.000 0.932 259 K CB -0.428 32.030 32.500 -0.071 0.000 0.717 259 K HN 0.222 nan 8.250 nan 0.000 0.441 260 F N 2.095 121.922 119.950 -0.206 0.000 2.070 260 F HA -0.339 4.188 4.527 -0.001 0.000 0.298 260 F C 2.081 177.721 175.800 -0.266 0.000 1.189 260 F CA 2.240 60.122 58.000 -0.196 0.000 1.223 260 F CB -0.843 38.046 39.000 -0.186 0.000 0.939 260 F HN 0.060 nan 8.300 nan 0.000 0.531 261 I N 0.167 120.562 120.570 -0.292 0.000 2.182 261 I HA -0.420 3.750 4.170 -0.001 0.000 0.248 261 I C 2.419 177.899 176.117 -1.062 0.000 1.073 261 I CA 2.075 62.937 61.300 -0.731 0.000 1.335 261 I CB -0.653 36.948 38.000 -0.666 0.000 1.031 261 I HN 0.335 nan 8.210 nan 0.000 0.420 262 I N 0.083 120.270 120.570 -0.639 0.000 2.193 262 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 262 I C 2.182 178.222 176.117 -0.129 0.000 1.084 262 I CA 1.304 62.380 61.300 -0.373 0.000 1.365 262 I CB -0.551 37.322 38.000 -0.211 0.000 1.064 262 I HN 0.219 nan 8.210 nan 0.000 0.410 263 D N 1.204 121.508 120.400 -0.159 0.000 2.104 263 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 263 D C 2.141 178.412 176.300 -0.048 0.000 0.994 263 D CA 1.812 55.779 54.000 -0.056 0.000 0.830 263 D CB -0.558 40.190 40.800 -0.088 0.000 0.959 263 D HN 0.440 nan 8.370 nan 0.000 0.452 264 G N 0.910 109.563 108.800 -0.245 0.000 2.514 264 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 264 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 264 G C 1.227 176.156 174.900 0.049 0.000 1.198 264 G CA 0.648 45.627 45.100 -0.203 0.000 0.780 264 G HN 0.230 nan 8.290 nan 0.000 0.565 265 W N 0.318 121.592 121.300 -0.044 0.000 2.421 265 W HA 0.038 4.698 4.660 -0.000 0.000 0.270 265 W C 2.091 178.502 176.519 -0.180 0.000 1.233 265 W CA 0.637 57.958 57.345 -0.039 0.000 1.226 265 W CB -1.204 28.438 29.460 0.303 0.000 1.121 265 W HN 0.467 nan 8.180 nan 0.000 0.579 266 H N 0.175 119.305 119.070 0.101 0.000 2.403 266 H HA -0.091 4.464 4.556 -0.001 0.000 0.298 266 H C 2.106 177.393 175.328 -0.069 0.000 1.059 266 H CA 2.252 58.305 56.048 0.009 0.000 1.363 266 H CB -0.111 29.700 29.762 0.083 0.000 1.410 266 H HN 0.211 nan 8.280 nan 0.000 0.528 267 E N -0.017 120.138 120.200 -0.074 0.000 2.031 267 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 267 E C 2.153 178.652 176.600 -0.168 0.000 0.994 267 E CA 1.153 57.470 56.400 -0.138 0.000 0.800 267 E CB -0.211 29.449 29.700 -0.066 0.000 0.752 267 E HN 0.491 nan 8.360 nan 0.000 0.447 268 M N 0.492 120.013 119.600 -0.132 0.000 2.623 268 M HA -0.142 4.338 4.480 -0.001 0.000 0.258 268 M C -0.550 175.611 176.300 -0.231 0.000 1.067 268 M CA 1.275 56.487 55.300 -0.147 0.000 1.068 268 M CB 0.138 32.674 32.600 -0.107 0.000 1.409 268 M HN 0.001 nan 8.290 nan 0.000 0.504 269 D N -0.881 119.329 120.400 -0.318 0.000 2.926 269 D HA 0.016 4.656 4.640 -0.001 0.000 0.234 269 D C 0.339 176.398 176.300 -0.401 0.000 1.434 269 D CA 0.255 54.038 54.000 -0.361 0.000 0.951 269 D CB 0.069 40.584 40.800 -0.476 0.000 1.500 269 D HN 0.147 nan 8.370 nan 0.000 0.558 270 S N 1.073 116.524 115.700 -0.416 0.000 2.607 270 S HA -0.069 4.401 4.470 -0.001 0.000 0.224 270 S C 1.335 175.825 174.600 -0.183 0.000 0.969 270 S CA 0.242 58.084 58.200 -0.596 0.000 0.927 270 S CB 0.142 63.015 63.200 -0.545 0.000 0.772 270 S HN 0.368 nan 8.310 nan 0.000 0.533 271 Q N 1.290 121.033 119.800 -0.094 0.000 2.402 271 Q HA 0.253 4.592 4.340 -0.001 0.000 0.206 271 Q C 0.218 176.268 176.000 0.083 0.000 0.919 271 Q CA 0.078 55.884 55.803 0.005 0.000 0.923 271 Q CB -0.283 28.445 28.738 -0.016 0.000 1.048 271 Q HN 0.551 nan 8.270 nan 0.000 0.515 272 N N 2.634 121.407 118.700 0.122 0.000 2.497 272 N HA 0.020 4.759 4.740 -0.001 0.000 0.271 272 N C -1.700 174.015 175.510 0.342 0.000 1.142 272 N CA -1.231 51.978 53.050 0.265 0.000 0.965 272 N CB 1.490 40.246 38.487 0.449 0.000 1.077 272 N HN -0.056 nan 8.380 nan 0.000 0.462 273 P HA -0.054 nan 4.420 nan 0.000 0.225 273 P C 1.646 179.034 177.300 0.147 0.000 1.156 273 P CA 0.575 63.777 63.100 0.170 0.000 0.787 273 P CB 0.607 32.371 31.700 0.107 0.000 0.802 274 L N -1.098 120.211 121.223 0.142 0.000 2.012 274 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 274 L C 2.412 179.221 176.870 -0.101 0.000 1.073 274 L CA 1.700 56.506 54.840 -0.058 0.000 0.748 274 L CB -0.976 40.918 42.059 -0.275 0.000 0.891 274 L HN -0.107 nan 8.230 nan 0.000 0.431 275 F N -1.442 118.594 119.950 0.143 0.000 2.748 275 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 275 F C 1.433 177.208 175.800 -0.041 0.000 1.154 275 F CA -0.190 57.904 58.000 0.156 0.000 1.446 275 F CB -0.586 38.605 39.000 0.318 0.000 1.112 275 F HN 0.022 nan 8.300 nan 0.000 0.584 276 Q N 4.196 124.061 119.800 0.108 0.000 2.256 276 Q HA 0.016 4.355 4.340 -0.001 0.000 0.281 276 Q C -2.118 173.788 176.000 -0.157 0.000 1.162 276 Q CA -1.383 54.348 55.803 -0.120 0.000 0.943 276 Q CB 0.264 29.020 28.738 0.029 0.000 1.195 276 Q HN 0.116 nan 8.270 nan 0.000 0.403 277 P HA -0.076 nan 4.420 nan 0.000 0.265 277 P C -0.491 176.768 177.300 -0.068 0.000 1.187 277 P CA 0.092 63.102 63.100 -0.151 0.000 0.766 277 P CB 0.676 32.273 31.700 -0.172 0.000 0.820 278 S N 3.445 119.127 115.700 -0.030 0.000 2.411 278 S HA 0.287 4.756 4.470 -0.001 0.000 0.294 278 S C -1.514 173.107 174.600 0.034 0.000 1.115 278 S CA -1.679 56.532 58.200 0.018 0.000 1.071 278 S CB 0.184 63.413 63.200 0.049 0.000 0.967 278 S HN 0.185 nan 8.310 nan 0.000 0.488 279 P HA -0.154 nan 4.420 nan 0.000 0.215 279 P C 1.519 178.852 177.300 0.053 0.000 1.163 279 P CA 1.890 65.010 63.100 0.034 0.000 0.894 279 P CB 0.017 31.735 31.700 0.031 0.000 0.791 280 A N -1.162 121.714 122.820 0.093 0.000 1.958 280 A HA -0.274 4.045 4.320 -0.001 0.000 0.221 280 A C 2.288 179.931 177.584 0.098 0.000 1.178 280 A CA 2.309 54.428 52.037 0.138 0.000 0.642 280 A CB -1.562 17.601 19.000 0.272 0.000 0.816 280 A HN 0.175 nan 8.150 nan 0.000 0.453 281 M N -0.736 118.932 119.600 0.113 0.000 2.288 281 M HA -0.095 4.384 4.480 -0.001 0.000 0.266 281 M C 1.540 177.842 176.300 0.004 0.000 1.072 281 M CA 1.246 56.581 55.300 0.059 0.000 1.132 281 M CB -0.178 32.491 32.600 0.115 0.000 1.386 281 M HN 0.443 nan 8.290 nan 0.000 0.432 282 N N 0.516 119.226 118.700 0.016 0.000 2.171 282 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 282 N C 1.589 177.107 175.510 0.014 0.000 1.021 282 N CA 0.885 53.942 53.050 0.013 0.000 0.854 282 N CB -0.563 37.931 38.487 0.011 0.000 0.994 282 N HN 0.272 nan 8.380 nan 0.000 0.426 283 K N 1.856 122.262 120.400 0.009 0.000 2.089 283 K HA -0.112 4.207 4.320 -0.001 0.000 0.210 283 K C 2.011 178.603 176.600 -0.013 0.000 1.048 283 K CA 0.970 57.259 56.287 0.003 0.000 0.926 283 K CB -0.463 32.042 32.500 0.009 0.000 0.714 283 K HN 0.203 nan 8.250 nan 0.000 0.448 284 L N 0.219 121.413 121.223 -0.048 0.000 2.005 284 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 284 L C 2.584 179.462 176.870 0.012 0.000 1.072 284 L CA 0.871 55.663 54.840 -0.080 0.000 0.744 284 L CB -0.434 41.484 42.059 -0.235 0.000 0.895 284 L HN -0.071 nan 8.230 nan 0.000 0.433 285 V N 0.260 120.219 119.914 0.075 0.000 2.469 285 V HA -0.283 3.837 4.120 -0.001 0.000 0.251 285 V C 2.632 178.850 176.094 0.207 0.000 1.064 285 V CA 1.650 64.100 62.300 0.250 0.000 1.066 285 V CB -0.816 31.083 31.823 0.127 0.000 0.667 285 V HN 0.498 nan 8.190 nan 0.000 0.461 286 A N 0.599 123.472 122.820 0.089 0.000 2.178 286 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 286 A C 1.533 179.135 177.584 0.030 0.000 1.157 286 A CA 1.510 53.582 52.037 0.059 0.000 0.689 286 A CB -0.353 18.665 19.000 0.031 0.000 0.787 286 A HN 0.817 nan 8.150 nan 0.000 0.465 287 E N -0.939 119.265 120.200 0.006 0.000 3.575 287 E HA 0.167 4.516 4.350 -0.001 0.000 0.201 287 E C -0.669 175.861 176.600 -0.116 0.000 0.999 287 E CA -0.789 55.586 56.400 -0.042 0.000 1.315 287 E CB -0.532 29.145 29.700 -0.038 0.000 1.146 287 E HN 0.276 nan 8.360 nan 0.000 0.453 288 N N 2.143 120.738 118.700 -0.176 0.000 2.707 288 N HA -0.175 4.564 4.740 -0.001 0.000 0.253 288 N C -1.058 174.101 175.510 -0.586 0.000 0.998 288 N CA 0.962 53.667 53.050 -0.575 0.000 0.751 288 N CB -0.639 37.552 38.487 -0.493 0.000 0.920 288 N HN 0.511 nan 8.380 nan 0.000 0.539 289 K N 0.476 120.707 120.400 -0.282 0.000 2.484 289 K HA 0.226 4.545 4.320 -0.001 0.000 0.226 289 K C 0.180 176.832 176.600 0.088 0.000 1.031 289 K CA -0.480 55.726 56.287 -0.135 0.000 1.026 289 K CB 0.356 32.806 32.500 -0.083 0.000 1.412 289 K HN -0.048 nan 8.250 nan 0.000 0.492 290 F N 0.738 120.657 119.950 -0.051 0.000 2.754 290 F HA 0.195 4.722 4.527 -0.001 0.000 0.297 290 F C 1.505 177.284 175.800 -0.035 0.000 1.122 290 F CA -0.096 57.873 58.000 -0.052 0.000 1.400 290 F CB 0.046 39.012 39.000 -0.057 0.000 1.117 290 F HN 0.727 nan 8.300 nan 0.000 0.587 291 G N 0.348 109.237 108.800 0.148 0.000 2.253 291 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.190 291 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.190 291 G C 0.988 175.841 174.900 -0.078 0.000 1.274 291 G CA -0.202 44.958 45.100 0.100 0.000 1.275 291 G HN 0.049 nan 8.290 nan 0.000 0.518 292 K N 1.250 121.502 120.400 -0.247 0.000 2.057 292 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 292 K C 2.217 178.699 176.600 -0.197 0.000 1.050 292 K CA 1.569 57.595 56.287 -0.435 0.000 0.935 292 K CB -0.213 32.059 32.500 -0.379 0.000 0.715 292 K HN 0.574 nan 8.250 nan 0.000 0.439 293 K N 0.589 120.928 120.400 -0.101 0.000 2.643 293 K HA -0.004 4.315 4.320 -0.001 0.000 0.193 293 K C 0.411 176.988 176.600 -0.038 0.000 1.027 293 K CA 1.018 57.275 56.287 -0.050 0.000 1.033 293 K CB 0.174 32.667 32.500 -0.012 0.000 0.827 293 K HN -0.099 nan 8.250 nan 0.000 0.500 294 T N -0.855 113.664 114.554 -0.058 0.000 3.131 294 T HA 0.189 4.538 4.350 -0.001 0.000 0.283 294 T C 0.871 175.552 174.700 -0.031 0.000 0.906 294 T CA 0.082 62.136 62.100 -0.077 0.000 0.882 294 T CB 1.039 69.817 68.868 -0.149 0.000 1.208 294 T HN 0.456 nan 8.240 nan 0.000 0.561 295 G N 2.199 110.982 108.800 -0.028 0.000 2.162 295 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 295 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 295 G C -0.088 175.008 174.900 0.326 0.000 0.976 295 G CA 0.609 45.761 45.100 0.087 0.000 0.655 295 G HN 0.613 nan 8.290 nan 0.000 0.533 296 E N -1.161 119.173 120.200 0.222 0.000 2.406 296 E HA 0.523 4.873 4.350 -0.001 0.000 0.297 296 E C 0.537 177.240 176.600 0.171 0.000 0.917 296 E CA 0.055 56.623 56.400 0.278 0.000 0.795 296 E CB 0.517 30.297 29.700 0.133 0.000 1.285 296 E HN 0.551 nan 8.360 nan 0.000 0.400 297 G N 2.419 111.365 108.800 0.243 0.000 2.890 297 G HA2 0.149 4.109 3.960 -0.001 0.000 0.199 297 G HA3 0.149 4.109 3.960 -0.001 0.000 0.199 297 G C 0.092 174.954 174.900 -0.064 0.000 1.729 297 G CA -0.160 44.989 45.100 0.083 0.000 0.767 297 G HN 0.417 nan 8.290 nan 0.000 0.804 298 F N -0.082 119.869 119.950 0.001 0.000 2.664 298 F HA 0.438 4.965 4.527 -0.001 0.000 0.296 298 F C 0.201 175.820 175.800 -0.302 0.000 1.125 298 F CA 0.136 58.010 58.000 -0.211 0.000 1.444 298 F CB 0.267 39.044 39.000 -0.372 0.000 1.114 298 F HN -0.051 nan 8.300 nan 0.000 0.576 299 Y N 0.011 120.438 120.300 0.211 0.000 2.562 299 Y HA 0.487 5.036 4.550 -0.001 0.000 0.343 299 Y C -0.034 175.763 175.900 -0.171 0.000 1.025 299 Y CA -2.347 55.707 58.100 -0.075 0.000 1.082 299 Y CB 0.974 39.281 38.460 -0.255 0.000 1.264 299 Y HN -0.320 nan 8.280 nan 0.000 0.478 300 K N 1.270 121.596 120.400 -0.124 0.000 2.123 300 K HA 0.536 4.856 4.320 -0.001 0.000 0.259 300 K C -1.814 174.577 176.600 -0.349 0.000 0.960 300 K CA -0.735 55.506 56.287 -0.076 0.000 0.872 300 K CB 1.158 33.648 32.500 -0.016 0.000 1.079 300 K HN 0.484 nan 8.250 nan 0.000 0.440 301 Y N 1.147 121.491 120.300 0.072 0.000 2.349 301 Y HA 0.305 4.854 4.550 -0.001 0.000 0.324 301 Y C 0.388 176.309 175.900 0.036 0.000 1.005 301 Y CA -0.451 57.685 58.100 0.059 0.000 1.240 301 Y CB 1.021 39.526 38.460 0.075 0.000 1.117 301 Y HN 0.807 nan 8.280 nan 0.000 0.463 302 K N 0.000 120.470 120.400 0.116 0.000 2.780 302 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 302 K CA 0.000 56.332 56.287 0.075 0.000 0.838 302 K CB 0.000 32.551 32.500 0.085 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543