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 2fkj_1_C DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGE MKVLVSKEKN KDGKYDLIAT VDKLELKGTS DKNNGSGVLE DATA SEQUENCE GVKADKSKVK LTISDDLGQT TLEVFKEDGK TLVSKKVTSK DKSSTEEKFN DATA SEQUENCE EKGELSEKKI TRADKSSTEE KFNEKGELSE KKITRADKSS TEEKFNEKGE DATA SEQUENCE LSEKKITRAD KSSTEEKFNE KGELSEKKIT RADKSSTEEK FNEKGELSEK DATA SEQUENCE KITRADKSST EEKFNEKGEV SEKIITRADG TRLEYTGIKS DGSGKAKEVL DATA SEQUENCE KGYVLEGTLT AEKTTLVVKE GTVTLSKNIS KSGEVSVELN DTDSSAATKK DATA SEQUENCE TAAWNSGTST LTITVNSKKT KDLVFTKENT ITVQQYDSNG TKLEGSAVEI DATA SEQUENCE TKLDEIKNAL 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.526 175.510 0.026 0.000 1.280 28 N CA 0.000 53.059 53.050 0.015 0.000 0.885 28 N CB 0.000 38.493 38.487 0.009 0.000 1.341 29 S N -1.028 114.690 115.700 0.030 0.000 2.794 29 S HA 0.836 5.306 4.470 -0.001 0.000 0.299 29 S C -1.288 173.334 174.600 0.036 0.000 1.179 29 S CA -0.539 57.685 58.200 0.041 0.000 0.838 29 S CB 2.368 65.591 63.200 0.037 0.000 1.206 29 S HN 0.423 nan 8.310 nan 0.000 0.523 30 V N 0.519 120.455 119.914 0.037 0.000 2.841 30 V HA 0.676 4.795 4.120 -0.001 0.000 0.310 30 V C -0.707 175.398 176.094 0.019 0.000 1.090 30 V CA -0.397 61.918 62.300 0.025 0.000 0.930 30 V CB 2.225 34.062 31.823 0.023 0.000 1.014 30 V HN 1.057 nan 8.190 nan 0.000 0.425 31 S N 3.861 119.569 115.700 0.013 0.000 2.565 31 S HA 0.644 5.114 4.470 -0.001 0.000 0.274 31 S C -0.581 174.022 174.600 0.005 0.000 1.309 31 S CA -0.365 57.841 58.200 0.010 0.000 1.043 31 S CB 1.280 64.485 63.200 0.009 0.000 0.939 31 S HN 0.652 nan 8.310 nan 0.000 0.504 32 V N 3.904 123.819 119.914 0.003 0.000 2.525 32 V HA 0.293 4.413 4.120 -0.001 0.000 0.299 32 V C -0.869 175.225 176.094 0.001 0.000 1.034 32 V CA -1.183 61.116 62.300 -0.002 0.000 0.863 32 V CB 1.839 33.657 31.823 -0.008 0.000 0.999 32 V HN 0.872 nan 8.190 nan 0.000 0.423 33 D N 4.834 125.234 120.400 0.000 0.000 2.313 33 D HA 0.689 5.328 4.640 -0.001 0.000 0.247 33 D C -0.337 175.964 176.300 0.001 0.000 1.094 33 D CA -0.307 53.694 54.000 0.002 0.000 0.925 33 D CB 1.371 42.173 40.800 0.002 0.000 1.188 33 D HN 0.338 nan 8.370 nan 0.000 0.430 34 L N -0.658 120.566 121.223 0.003 0.000 2.341 34 L HA 0.481 4.820 4.340 -0.001 0.000 0.254 34 L C -2.431 174.441 176.870 0.004 0.000 1.040 34 L CA -2.556 52.286 54.840 0.003 0.000 0.837 34 L CB 2.214 44.276 42.059 0.004 0.000 1.425 34 L HN 0.220 nan 8.230 nan 0.000 0.414 35 P HA -0.008 nan 4.420 nan 0.000 0.263 35 P C 0.655 177.959 177.300 0.006 0.000 1.168 35 P CA 1.103 64.206 63.100 0.005 0.000 0.759 35 P CB 0.443 32.147 31.700 0.006 0.000 0.782 36 G N 2.289 111.092 108.800 0.006 0.000 2.175 36 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.244 36 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.244 36 G C 0.238 175.142 174.900 0.006 0.000 0.982 36 G CA 0.258 45.362 45.100 0.007 0.000 0.641 36 G HN 0.551 nan 8.290 nan 0.000 0.527 37 E N -1.524 118.679 120.200 0.005 0.000 2.586 37 E HA -0.253 4.097 4.350 -0.001 0.000 0.259 37 E C 0.909 177.512 176.600 0.006 0.000 1.107 37 E CA 1.338 57.742 56.400 0.005 0.000 0.754 37 E CB -1.620 28.083 29.700 0.005 0.000 1.335 37 E HN 1.161 nan 8.360 nan 0.000 0.411 38 M N -1.338 118.266 119.600 0.007 0.000 2.753 38 M HA 0.589 5.068 4.480 -0.001 0.000 0.299 38 M C -0.564 175.741 176.300 0.008 0.000 1.219 38 M CA -0.714 54.590 55.300 0.008 0.000 0.900 38 M CB 1.869 34.475 32.600 0.010 0.000 1.628 38 M HN -0.137 nan 8.290 nan 0.000 0.502 39 K N 1.209 121.614 120.400 0.009 0.000 2.376 39 K HA 0.589 4.908 4.320 -0.001 0.000 0.257 39 K C -1.672 174.934 176.600 0.011 0.000 0.939 39 K CA -0.799 55.493 56.287 0.009 0.000 0.809 39 K CB 2.729 35.235 32.500 0.009 0.000 1.121 39 K HN 0.560 nan 8.250 nan 0.000 0.425 40 V N 5.426 125.345 119.914 0.010 0.000 2.370 40 V HA 0.330 4.449 4.120 -0.001 0.000 0.279 40 V C -1.119 174.984 176.094 0.015 0.000 1.029 40 V CA -0.860 61.448 62.300 0.012 0.000 0.870 40 V CB 0.850 32.678 31.823 0.010 0.000 0.984 40 V HN 0.558 nan 8.190 nan 0.000 0.451 41 L N 7.931 129.166 121.223 0.020 0.000 2.260 41 L HA 0.478 4.817 4.340 -0.001 0.000 0.289 41 L C -0.037 176.855 176.870 0.038 0.000 1.057 41 L CA 0.144 54.999 54.840 0.026 0.000 0.811 41 L CB 1.584 43.658 42.059 0.025 0.000 1.184 41 L HN 0.637 nan 8.230 nan 0.000 0.429 42 V N 1.073 121.014 119.914 0.044 0.000 2.472 42 V HA 0.725 4.844 4.120 -0.001 0.000 0.290 42 V C 0.459 176.623 176.094 0.115 0.000 1.037 42 V CA -0.759 61.589 62.300 0.080 0.000 0.908 42 V CB 1.355 33.206 31.823 0.047 0.000 0.985 42 V HN 0.806 nan 8.190 nan 0.000 0.454 43 S N 3.617 119.410 115.700 0.155 0.000 2.576 43 S HA 0.222 4.691 4.470 -0.001 0.000 0.272 43 S C 0.866 175.575 174.600 0.180 0.000 1.352 43 S CA -0.061 58.212 58.200 0.122 0.000 1.021 43 S CB 0.538 63.773 63.200 0.060 0.000 0.887 43 S HN 0.856 nan 8.310 nan 0.000 0.542 44 K N 1.142 121.606 120.400 0.108 0.000 2.001 44 K HA -0.155 4.164 4.320 -0.001 0.000 0.214 44 K C 0.416 177.134 176.600 0.196 0.000 1.050 44 K CA 1.994 58.353 56.287 0.120 0.000 0.934 44 K CB -0.189 32.346 32.500 0.058 0.000 0.718 44 K HN 0.893 nan 8.250 nan 0.000 0.443 45 E N -0.758 119.466 120.200 0.040 0.000 2.433 45 E HA 0.315 4.664 4.350 -0.001 0.000 0.264 45 E C -1.162 175.106 176.600 -0.554 0.000 0.960 45 E CA -0.987 55.336 56.400 -0.129 0.000 0.866 45 E CB 0.463 30.148 29.700 -0.025 0.000 1.615 45 E HN -0.155 nan 8.360 nan 0.000 0.442 46 K N 0.248 120.266 120.400 -0.638 0.000 2.230 46 K HA 0.238 4.558 4.320 -0.001 0.000 0.253 46 K C 0.035 176.469 176.600 -0.276 0.000 1.008 46 K CA 0.415 56.368 56.287 -0.556 0.000 0.910 46 K CB 0.122 32.412 32.500 -0.349 0.000 0.994 46 K HN 0.656 nan 8.250 nan 0.000 0.495 47 N N 0.372 118.953 118.700 -0.198 0.000 3.039 47 N HA 0.049 4.788 4.740 -0.001 0.000 0.188 47 N C 0.856 176.319 175.510 -0.079 0.000 1.310 47 N CA -0.237 52.743 53.050 -0.116 0.000 1.111 47 N CB -0.087 38.344 38.487 -0.095 0.000 1.311 47 N HN 0.383 nan 8.380 nan 0.000 0.490 48 K N -0.666 119.697 120.400 -0.062 0.000 2.225 48 K HA 0.195 4.514 4.320 -0.001 0.000 0.204 48 K C 0.135 176.713 176.600 -0.037 0.000 1.047 48 K CA 0.505 56.767 56.287 -0.042 0.000 0.970 48 K CB 0.147 32.628 32.500 -0.032 0.000 0.939 48 K HN 0.080 nan 8.250 nan 0.000 0.472 49 D N -0.226 120.153 120.400 -0.035 0.000 2.349 49 D HA 0.126 4.765 4.640 -0.001 0.000 0.224 49 D C 0.368 176.651 176.300 -0.027 0.000 1.029 49 D CA 0.877 54.862 54.000 -0.025 0.000 0.879 49 D CB 0.753 41.543 40.800 -0.016 0.000 0.906 49 D HN 0.522 nan 8.370 nan 0.000 0.528 50 G N 0.374 109.145 108.800 -0.048 0.000 2.147 50 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.244 50 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.244 50 G C 0.437 175.308 174.900 -0.049 0.000 1.005 50 G CA 0.051 45.120 45.100 -0.052 0.000 0.713 50 G HN 0.153 nan 8.290 nan 0.000 0.515 51 K N -1.125 119.237 120.400 -0.062 0.000 2.288 51 K HA 0.652 4.971 4.320 -0.001 0.000 0.234 51 K C -0.805 175.746 176.600 -0.082 0.000 1.037 51 K CA -0.873 55.412 56.287 -0.004 0.000 0.914 51 K CB 1.002 33.515 32.500 0.022 0.000 1.197 51 K HN 0.086 nan 8.250 nan 0.000 0.471 52 Y N 0.808 121.108 120.300 0.001 0.000 2.328 52 Y HA 0.131 4.680 4.550 -0.001 0.000 0.337 52 Y C 0.020 175.921 175.900 0.002 0.000 0.966 52 Y CA -0.477 57.623 58.100 0.001 0.000 1.136 52 Y CB 1.253 39.714 38.460 0.002 0.000 1.170 52 Y HN 0.346 nan 8.280 nan 0.000 0.470 53 D N 4.917 125.375 120.400 0.097 0.000 2.383 53 D HA 0.256 4.895 4.640 -0.001 0.000 0.252 53 D C -0.597 175.753 176.300 0.084 0.000 1.166 53 D CA 0.360 54.400 54.000 0.066 0.000 0.879 53 D CB 0.898 41.714 40.800 0.026 0.000 1.164 53 D HN 0.437 nan 8.370 nan 0.000 0.462 54 L N 3.219 124.479 121.223 0.063 0.000 2.346 54 L HA 0.636 4.976 4.340 -0.001 0.000 0.276 54 L C -0.042 176.850 176.870 0.036 0.000 1.006 54 L CA -0.869 54.002 54.840 0.052 0.000 0.817 54 L CB 2.076 44.162 42.059 0.046 0.000 1.272 54 L HN 0.202 nan 8.230 nan 0.000 0.421 55 I N 1.830 122.418 120.570 0.031 0.000 2.802 55 I HA 0.891 5.060 4.170 -0.001 0.000 0.298 55 I C -1.170 174.960 176.117 0.022 0.000 1.176 55 I CA -0.231 61.084 61.300 0.024 0.000 1.025 55 I CB 2.207 40.220 38.000 0.022 0.000 1.243 55 I HN 0.827 nan 8.210 nan 0.000 0.424 56 A N 3.352 126.183 122.820 0.019 0.000 2.599 56 A HA 0.812 5.131 4.320 -0.001 0.000 0.290 56 A C -1.304 176.290 177.584 0.016 0.000 1.101 56 A CA -0.513 51.535 52.037 0.017 0.000 0.674 56 A CB 1.857 20.868 19.000 0.018 0.000 1.277 56 A HN 0.518 nan 8.150 nan 0.000 0.419 57 T N 0.671 115.234 114.554 0.015 0.000 2.807 57 T HA 0.618 4.967 4.350 -0.001 0.000 0.279 57 T C -1.156 173.552 174.700 0.014 0.000 0.993 57 T CA -0.332 61.777 62.100 0.014 0.000 0.970 57 T CB 1.305 70.180 68.868 0.012 0.000 0.950 57 T HN 0.834 nan 8.240 nan 0.000 0.441 58 V N 3.475 123.398 119.914 0.015 0.000 2.488 58 V HA 0.300 4.419 4.120 -0.001 0.000 0.293 58 V C -0.365 175.737 176.094 0.014 0.000 1.027 58 V CA -0.912 61.397 62.300 0.015 0.000 0.862 58 V CB 1.500 33.334 31.823 0.017 0.000 1.008 58 V HN 1.067 nan 8.190 nan 0.000 0.428 59 D N 4.300 124.708 120.400 0.012 0.000 2.689 59 D HA -0.191 4.448 4.640 -0.001 0.000 0.237 59 D C 0.683 176.990 176.300 0.012 0.000 1.148 59 D CA 1.140 55.147 54.000 0.011 0.000 0.656 59 D CB -0.424 40.383 40.800 0.012 0.000 1.050 59 D HN 0.941 nan 8.370 nan 0.000 0.426 60 K N -2.147 118.260 120.400 0.011 0.000 3.192 60 K HA -0.224 4.095 4.320 -0.001 0.000 0.278 60 K C -0.349 176.258 176.600 0.013 0.000 1.164 60 K CA 0.475 56.769 56.287 0.011 0.000 0.816 60 K CB -0.855 31.651 32.500 0.010 0.000 1.256 60 K HN 0.328 nan 8.250 nan 0.000 0.497 61 L N 0.554 121.786 121.223 0.014 0.000 2.470 61 L HA 0.313 4.652 4.340 -0.001 0.000 0.268 61 L C -0.305 176.574 176.870 0.016 0.000 0.964 61 L CA -0.355 54.495 54.840 0.016 0.000 0.839 61 L CB 1.831 43.901 42.059 0.019 0.000 1.276 61 L HN 0.132 nan 8.230 nan 0.000 0.403 62 E N 3.583 123.793 120.200 0.015 0.000 2.366 62 E HA 0.533 4.882 4.350 -0.001 0.000 0.266 62 E C -1.422 175.189 176.600 0.018 0.000 1.051 62 E CA -0.367 56.042 56.400 0.016 0.000 0.884 62 E CB 0.816 30.524 29.700 0.013 0.000 1.006 62 E HN 0.521 nan 8.360 nan 0.000 0.417 63 L N 4.340 125.575 121.223 0.019 0.000 2.457 63 L HA 0.381 4.721 4.340 -0.001 0.000 0.266 63 L C -0.378 176.504 176.870 0.020 0.000 0.979 63 L CA -1.010 53.842 54.840 0.021 0.000 0.857 63 L CB 1.341 43.415 42.059 0.025 0.000 1.213 63 L HN 0.298 nan 8.230 nan 0.000 0.418 64 K N 2.215 122.626 120.400 0.018 0.000 2.237 64 K HA 0.711 5.030 4.320 -0.001 0.000 0.270 64 K C 0.262 176.874 176.600 0.020 0.000 1.015 64 K CA -0.208 56.090 56.287 0.018 0.000 0.949 64 K CB 2.062 34.569 32.500 0.013 0.000 0.976 64 K HN 0.794 nan 8.250 nan 0.000 0.472 65 G N 0.218 109.032 108.800 0.023 0.000 2.677 65 G HA2 0.556 4.516 3.960 -0.001 0.000 0.291 65 G HA3 0.556 4.516 3.960 -0.001 0.000 0.291 65 G C -1.346 173.574 174.900 0.034 0.000 1.435 65 G CA -0.600 44.516 45.100 0.026 0.000 0.826 65 G HN 0.513 nan 8.290 nan 0.000 0.491 66 T N -2.008 112.567 114.554 0.036 0.000 2.923 66 T HA 0.849 5.199 4.350 -0.001 0.000 0.311 66 T C -0.348 174.385 174.700 0.055 0.000 1.183 66 T CA -0.257 61.872 62.100 0.049 0.000 1.020 66 T CB 1.573 70.460 68.868 0.033 0.000 1.165 66 T HN 1.923 nan 8.240 nan 0.000 0.482 67 S N 0.449 116.200 115.700 0.085 0.000 2.588 67 S HA 0.505 4.975 4.470 -0.001 0.000 0.269 67 S C -0.409 174.259 174.600 0.113 0.000 1.157 67 S CA -0.871 57.374 58.200 0.075 0.000 0.824 67 S CB 1.524 64.752 63.200 0.047 0.000 1.126 67 S HN 0.591 nan 8.310 nan 0.000 0.464 68 D N 1.014 121.460 120.400 0.077 0.000 2.107 68 D HA 0.063 4.702 4.640 -0.001 0.000 0.204 68 D C 0.428 176.765 176.300 0.062 0.000 0.978 68 D CA 0.890 54.945 54.000 0.091 0.000 0.852 68 D CB -0.266 40.564 40.800 0.050 0.000 1.008 68 D HN 0.492 nan 8.370 nan 0.000 0.458 69 K N 0.737 121.131 120.400 -0.011 0.000 2.344 69 K HA -0.003 4.316 4.320 -0.001 0.000 0.260 69 K C 0.872 177.337 176.600 -0.225 0.000 0.988 69 K CA 0.324 56.556 56.287 -0.091 0.000 0.909 69 K CB 0.341 32.803 32.500 -0.064 0.000 0.968 69 K HN 0.147 nan 8.250 nan 0.000 0.505 70 N N -0.546 117.945 118.700 -0.349 0.000 2.166 70 N HA -0.086 4.653 4.740 -0.001 0.000 0.213 70 N C 0.349 175.693 175.510 -0.275 0.000 1.222 70 N CA -0.191 52.528 53.050 -0.551 0.000 0.900 70 N CB 0.082 37.981 38.487 -0.981 0.000 1.055 70 N HN 0.453 nan 8.380 nan 0.000 0.515 71 N N 0.886 119.486 118.700 -0.166 0.000 2.571 71 N HA 0.073 4.812 4.740 -0.001 0.000 0.189 71 N C 1.173 176.643 175.510 -0.067 0.000 1.154 71 N CA 1.007 53.998 53.050 -0.099 0.000 0.907 71 N CB -0.393 38.052 38.487 -0.070 0.000 0.977 71 N HN 0.429 nan 8.380 nan 0.000 0.449 72 G N -1.436 107.325 108.800 -0.066 0.000 2.179 72 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 72 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 72 G C -0.059 174.828 174.900 -0.021 0.000 0.990 72 G CA 0.191 45.272 45.100 -0.032 0.000 0.646 72 G HN 0.633 nan 8.290 nan 0.000 0.517 73 S N -0.114 115.569 115.700 -0.029 0.000 2.614 73 S HA 0.770 5.239 4.470 -0.001 0.000 0.265 73 S C 1.000 175.597 174.600 -0.005 0.000 1.303 73 S CA 1.587 59.778 58.200 -0.016 0.000 1.000 73 S CB 1.076 64.264 63.200 -0.020 0.000 0.935 73 S HN 2.330 nan 8.310 nan 0.000 0.551 74 G N 0.238 109.040 108.800 0.003 0.000 2.342 74 G HA2 0.060 4.019 3.960 -0.001 0.000 0.220 74 G HA3 0.060 4.019 3.960 -0.001 0.000 0.220 74 G C -0.972 173.938 174.900 0.016 0.000 1.243 74 G CA -0.244 44.862 45.100 0.011 0.000 1.083 74 G HN 1.452 nan 8.290 nan 0.000 0.500 75 V N -0.255 119.670 119.914 0.020 0.000 2.769 75 V HA 0.896 5.016 4.120 -0.001 0.000 0.312 75 V C -0.968 175.141 176.094 0.024 0.000 1.061 75 V CA -0.777 61.536 62.300 0.023 0.000 0.931 75 V CB 1.580 33.416 31.823 0.021 0.000 1.010 75 V HN 1.012 nan 8.190 nan 0.000 0.433 76 L N 5.309 126.549 121.223 0.028 0.000 2.431 76 L HA 0.659 4.998 4.340 -0.001 0.000 0.266 76 L C -0.383 176.506 176.870 0.030 0.000 0.978 76 L CA -0.135 54.722 54.840 0.027 0.000 0.822 76 L CB 2.233 44.308 42.059 0.027 0.000 1.310 76 L HN 0.659 nan 8.230 nan 0.000 0.409 77 E N 0.944 121.159 120.200 0.026 0.000 2.277 77 E HA 0.858 5.207 4.350 -0.001 0.000 0.266 77 E C -0.661 175.954 176.600 0.026 0.000 0.901 77 E CA -1.049 55.367 56.400 0.028 0.000 0.782 77 E CB 2.763 32.472 29.700 0.015 0.000 1.228 77 E HN 0.705 nan 8.360 nan 0.000 0.424 78 G N 0.159 108.978 108.800 0.031 0.000 2.720 78 G HA2 0.455 4.414 3.960 -0.001 0.000 0.295 78 G HA3 0.455 4.414 3.960 -0.001 0.000 0.295 78 G C -1.391 173.527 174.900 0.030 0.000 1.437 78 G CA -0.513 44.603 45.100 0.027 0.000 0.886 78 G HN 0.265 nan 8.290 nan 0.000 0.509 79 V N 2.346 122.274 119.914 0.023 0.000 2.370 79 V HA 0.412 4.531 4.120 -0.001 0.000 0.283 79 V C 0.231 176.340 176.094 0.024 0.000 1.023 79 V CA -1.125 61.190 62.300 0.024 0.000 0.857 79 V CB 1.369 33.201 31.823 0.016 0.000 0.985 79 V HN 0.602 nan 8.190 nan 0.000 0.443 80 K N 2.570 122.987 120.400 0.028 0.000 2.230 80 K HA 0.366 4.686 4.320 -0.001 0.000 0.253 80 K C 1.434 178.046 176.600 0.020 0.000 1.008 80 K CA 0.365 56.667 56.287 0.025 0.000 0.910 80 K CB 0.981 33.498 32.500 0.029 0.000 0.994 80 K HN 0.735 nan 8.250 nan 0.000 0.495 81 A N 1.462 124.292 122.820 0.017 0.000 1.933 81 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 81 A C 1.006 178.599 177.584 0.014 0.000 1.175 81 A CA 1.977 54.022 52.037 0.014 0.000 0.628 81 A CB -0.434 18.573 19.000 0.012 0.000 0.814 81 A HN 0.770 nan 8.150 nan 0.000 0.444 82 D N -1.568 118.842 120.400 0.017 0.000 2.352 82 D HA 0.133 4.772 4.640 -0.001 0.000 0.236 82 D C 0.427 176.739 176.300 0.019 0.000 1.148 82 D CA 0.158 54.168 54.000 0.017 0.000 0.844 82 D CB -0.390 40.421 40.800 0.018 0.000 0.933 82 D HN 0.490 nan 8.370 nan 0.000 0.507 83 K N -1.410 119.002 120.400 0.019 0.000 3.500 83 K HA -0.146 4.173 4.320 -0.001 0.000 0.313 83 K C -0.411 176.207 176.600 0.029 0.000 1.338 83 K CA 0.780 57.079 56.287 0.020 0.000 0.963 83 K CB -1.971 30.538 32.500 0.016 0.000 1.267 83 K HN 0.199 nan 8.250 nan 0.000 0.448 84 S N 1.333 117.055 115.700 0.037 0.000 2.565 84 S HA 0.218 4.687 4.470 -0.001 0.000 0.276 84 S C 0.171 174.811 174.600 0.067 0.000 1.326 84 S CA -0.475 57.758 58.200 0.055 0.000 1.045 84 S CB 1.138 64.367 63.200 0.049 0.000 0.918 84 S HN 0.079 nan 8.310 nan 0.000 0.505 85 K N 1.526 121.989 120.400 0.106 0.000 2.130 85 K HA 0.562 4.881 4.320 -0.001 0.000 0.268 85 K C -1.080 175.612 176.600 0.155 0.000 0.983 85 K CA -0.646 55.709 56.287 0.112 0.000 0.893 85 K CB 1.445 34.000 32.500 0.091 0.000 1.066 85 K HN 0.283 nan 8.250 nan 0.000 0.450 86 V N 2.757 122.739 119.914 0.113 0.000 2.540 86 V HA 0.304 4.423 4.120 -0.001 0.000 0.302 86 V C -0.492 175.668 176.094 0.108 0.000 1.035 86 V CA -0.778 61.584 62.300 0.105 0.000 0.873 86 V CB 1.603 33.462 31.823 0.060 0.000 0.992 86 V HN 0.683 nan 8.190 nan 0.000 0.428 87 K N 4.652 125.130 120.400 0.130 0.000 2.621 87 K HA 0.490 4.809 4.320 -0.001 0.000 0.233 87 K C -1.218 175.431 176.600 0.083 0.000 0.972 87 K CA -0.660 55.696 56.287 0.115 0.000 0.988 87 K CB 1.349 33.957 32.500 0.180 0.000 1.187 87 K HN 0.562 nan 8.250 nan 0.000 0.471 88 L N 2.836 124.093 121.223 0.055 0.000 2.417 88 L HA 0.370 4.709 4.340 -0.001 0.000 0.268 88 L C -0.876 176.018 176.870 0.040 0.000 1.158 88 L CA 0.919 55.784 54.840 0.042 0.000 0.819 88 L CB 1.391 43.469 42.059 0.031 0.000 1.112 88 L HN 0.594 nan 8.230 nan 0.000 0.458 89 T N 6.036 120.611 114.554 0.035 0.000 2.965 89 T HA 0.527 4.876 4.350 -0.001 0.000 0.306 89 T C -0.412 174.301 174.700 0.023 0.000 0.991 89 T CA -0.156 61.963 62.100 0.032 0.000 1.001 89 T CB 0.388 69.280 68.868 0.039 0.000 0.984 89 T HN 0.380 nan 8.240 nan 0.000 0.446 90 I N 3.085 123.665 120.570 0.018 0.000 2.339 90 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 90 I C 1.065 177.187 176.117 0.008 0.000 0.994 90 I CA -0.682 60.625 61.300 0.012 0.000 1.191 90 I CB 1.594 39.599 38.000 0.008 0.000 1.343 90 I HN 0.670 nan 8.210 nan 0.000 0.458 91 S N 3.216 118.920 115.700 0.007 0.000 2.617 91 S HA 0.148 4.617 4.470 -0.001 0.000 0.259 91 S C 0.720 175.320 174.600 -0.001 0.000 1.301 91 S CA -0.424 57.779 58.200 0.005 0.000 0.984 91 S CB 1.050 64.253 63.200 0.006 0.000 0.954 91 S HN 0.590 nan 8.310 nan 0.000 0.572 92 D N 1.594 121.993 120.400 -0.002 0.000 2.106 92 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 92 D C 1.442 177.737 176.300 -0.009 0.000 0.988 92 D CA 1.866 55.862 54.000 -0.007 0.000 0.845 92 D CB -0.673 40.124 40.800 -0.005 0.000 0.990 92 D HN 0.877 nan 8.370 nan 0.000 0.448 93 D N 0.824 121.220 120.400 -0.006 0.000 2.379 93 D HA -0.135 4.504 4.640 -0.001 0.000 0.243 93 D C 1.065 177.361 176.300 -0.007 0.000 1.088 93 D CA 0.060 54.056 54.000 -0.007 0.000 0.925 93 D CB -0.417 40.380 40.800 -0.004 0.000 0.888 93 D HN 0.354 nan 8.370 nan 0.000 0.529 94 L N -1.349 119.870 121.223 -0.007 0.000 4.367 94 L HA -0.226 4.113 4.340 -0.001 0.000 0.424 94 L C 1.616 178.484 176.870 -0.002 0.000 1.152 94 L CA 0.618 55.455 54.840 -0.006 0.000 0.974 94 L CB -1.645 40.408 42.059 -0.010 0.000 2.012 94 L HN 0.362 nan 8.230 nan 0.000 0.922 95 G N -0.793 108.006 108.800 -0.000 0.000 3.088 95 G HA2 0.158 4.117 3.960 -0.001 0.000 0.217 95 G HA3 0.158 4.117 3.960 -0.001 0.000 0.217 95 G C 0.357 175.259 174.900 0.004 0.000 1.159 95 G CA 0.593 45.694 45.100 0.002 0.000 0.760 95 G HN 0.390 nan 8.290 nan 0.000 0.550 96 Q N 0.557 120.360 119.800 0.006 0.000 2.295 96 Q HA 0.436 4.775 4.340 -0.001 0.000 0.268 96 Q C -1.347 174.659 176.000 0.010 0.000 1.010 96 Q CA -0.614 55.194 55.803 0.009 0.000 0.856 96 Q CB 1.859 30.603 28.738 0.010 0.000 1.349 96 Q HN 0.133 nan 8.270 nan 0.000 0.412 97 T N 0.044 114.605 114.554 0.012 0.000 2.823 97 T HA 0.620 4.969 4.350 -0.001 0.000 0.279 97 T C -0.323 174.388 174.700 0.018 0.000 0.998 97 T CA -0.572 61.537 62.100 0.015 0.000 0.994 97 T CB 1.726 70.602 68.868 0.013 0.000 0.960 97 T HN 0.382 nan 8.240 nan 0.000 0.448 98 T N 3.511 118.078 114.554 0.022 0.000 2.770 98 T HA 0.515 4.864 4.350 -0.001 0.000 0.283 98 T C -0.826 173.889 174.700 0.026 0.000 0.988 98 T CA -0.579 61.536 62.100 0.025 0.000 0.957 98 T CB 0.837 69.723 68.868 0.031 0.000 0.930 98 T HN 0.605 nan 8.240 nan 0.000 0.443 99 L N 4.470 125.705 121.223 0.020 0.000 2.356 99 L HA 0.469 4.808 4.340 -0.001 0.000 0.264 99 L C -0.210 176.658 176.870 -0.003 0.000 1.029 99 L CA -0.248 54.602 54.840 0.017 0.000 0.897 99 L CB 0.444 42.512 42.059 0.015 0.000 1.256 99 L HN 0.563 nan 8.230 nan 0.000 0.444 100 E N 2.629 122.821 120.200 -0.013 0.000 2.277 100 E HA 0.575 4.924 4.350 -0.001 0.000 0.274 100 E C -1.081 175.445 176.600 -0.123 0.000 1.022 100 E CA -0.721 55.603 56.400 -0.126 0.000 0.853 100 E CB 2.202 31.788 29.700 -0.189 0.000 1.086 100 E HN 0.321 nan 8.360 nan 0.000 0.397 101 V N 3.484 123.262 119.914 -0.228 0.000 2.531 101 V HA 0.393 4.512 4.120 -0.001 0.000 0.301 101 V C -0.846 175.088 176.094 -0.266 0.000 1.034 101 V CA -0.731 61.496 62.300 -0.121 0.000 0.865 101 V CB 0.656 32.456 31.823 -0.039 0.000 0.995 101 V HN 0.520 nan 8.190 nan 0.000 0.424 102 F N 1.936 121.873 119.950 -0.023 0.000 2.497 102 F HA 0.570 5.097 4.527 -0.001 0.000 0.331 102 F C 0.892 176.678 175.800 -0.024 0.000 1.060 102 F CA -0.811 57.164 58.000 -0.041 0.000 0.989 102 F CB 1.303 40.272 39.000 -0.051 0.000 1.245 102 F HN 0.313 nan 8.300 nan 0.000 0.486 103 K N 0.268 120.780 120.400 0.186 0.000 2.202 103 K HA -0.016 4.303 4.320 -0.001 0.000 0.238 103 K C 1.218 177.873 176.600 0.092 0.000 1.070 103 K CA -0.128 56.221 56.287 0.104 0.000 0.859 103 K CB 0.251 32.795 32.500 0.073 0.000 1.140 103 K HN 0.723 nan 8.250 nan 0.000 0.515 104 E N 1.042 121.273 120.200 0.051 0.000 2.130 104 E HA -0.261 4.088 4.350 -0.001 0.000 0.196 104 E C 1.256 177.863 176.600 0.011 0.000 0.998 104 E CA 1.984 58.401 56.400 0.029 0.000 0.806 104 E CB 0.029 29.740 29.700 0.018 0.000 0.738 104 E HN 0.556 nan 8.360 nan 0.000 0.459 105 D N -1.150 119.253 120.400 0.006 0.000 2.219 105 D HA -0.096 4.544 4.640 -0.001 0.000 0.205 105 D C 1.527 177.778 176.300 -0.081 0.000 0.970 105 D CA 1.158 55.142 54.000 -0.027 0.000 0.851 105 D CB -0.598 40.190 40.800 -0.019 0.000 0.943 105 D HN 0.363 nan 8.370 nan 0.000 0.488 106 G N 0.517 109.257 108.800 -0.100 0.000 2.184 106 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.264 106 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.264 106 G C 1.072 175.645 174.900 -0.545 0.000 0.975 106 G CA 0.713 45.598 45.100 -0.359 0.000 0.642 106 G HN 0.486 nan 8.290 nan 0.000 0.536 107 K N -0.726 119.553 120.400 -0.202 0.000 2.306 107 K HA 0.110 4.429 4.320 -0.001 0.000 0.200 107 K C 0.656 177.328 176.600 0.120 0.000 1.083 107 K CA 0.766 56.987 56.287 -0.110 0.000 0.959 107 K CB 0.331 32.792 32.500 -0.065 0.000 0.994 107 K HN 0.274 nan 8.250 nan 0.000 0.492 108 T N 2.994 117.644 114.554 0.161 0.000 2.761 108 T HA 0.246 4.596 4.350 -0.001 0.000 0.296 108 T C 0.142 174.928 174.700 0.145 0.000 0.934 108 T CA -0.184 61.989 62.100 0.122 0.000 1.091 108 T CB 0.676 69.578 68.868 0.056 0.000 0.896 108 T HN 0.022 nan 8.240 nan 0.000 0.515 109 L N 3.754 124.882 121.223 -0.159 0.000 2.439 109 L HA 0.223 4.562 4.340 -0.001 0.000 0.269 109 L C 0.984 177.666 176.870 -0.313 0.000 1.179 109 L CA -0.089 54.398 54.840 -0.587 0.000 0.828 109 L CB 0.889 42.229 42.059 -1.198 0.000 1.106 109 L HN 0.526 nan 8.230 nan 0.000 0.467 110 V N 0.063 119.844 119.914 -0.222 0.000 3.029 110 V HA 0.121 4.241 4.120 -0.001 0.000 0.230 110 V C 0.358 176.542 176.094 0.149 0.000 1.254 110 V CA 0.645 62.958 62.300 0.023 0.000 1.276 110 V CB 1.120 32.943 31.823 -0.000 0.000 1.080 110 V HN 0.810 nan 8.190 nan 0.000 0.495 111 S N 0.348 116.071 115.700 0.037 0.000 2.599 111 S HA 0.746 5.215 4.470 -0.001 0.000 0.287 111 S C -0.998 173.629 174.600 0.046 0.000 1.105 111 S CA -0.602 57.651 58.200 0.089 0.000 0.899 111 S CB 2.754 65.969 63.200 0.025 0.000 1.100 111 S HN 0.319 nan 8.310 nan 0.000 0.482 112 K N 1.037 121.499 120.400 0.103 0.000 2.615 112 K HA 0.388 4.708 4.320 -0.001 0.000 0.249 112 K C -1.746 174.881 176.600 0.044 0.000 0.977 112 K CA -0.356 55.968 56.287 0.061 0.000 0.833 112 K CB 1.394 33.974 32.500 0.133 0.000 1.208 112 K HN 0.727 nan 8.250 nan 0.000 0.443 113 K N 4.644 125.058 120.400 0.023 0.000 2.530 113 K HA 0.232 4.551 4.320 -0.001 0.000 0.230 113 K C -1.101 175.511 176.600 0.019 0.000 1.002 113 K CA -0.619 55.679 56.287 0.019 0.000 1.014 113 K CB 1.330 33.838 32.500 0.012 0.000 1.286 113 K HN 0.325 nan 8.250 nan 0.000 0.480 114 V N 3.819 123.747 119.914 0.022 0.000 2.479 114 V HA 0.079 4.198 4.120 -0.001 0.000 0.281 114 V C 0.150 176.253 176.094 0.015 0.000 1.031 114 V CA 0.324 62.636 62.300 0.020 0.000 1.038 114 V CB 1.042 32.879 31.823 0.023 0.000 0.981 114 V HN 0.725 nan 8.190 nan 0.000 0.478 115 T N 4.239 118.801 114.554 0.013 0.000 2.918 115 T HA 0.621 4.970 4.350 -0.001 0.000 0.286 115 T C -0.223 174.483 174.700 0.010 0.000 1.026 115 T CA -0.472 61.635 62.100 0.011 0.000 1.031 115 T CB 1.762 70.636 68.868 0.009 0.000 1.046 115 T HN 0.645 nan 8.240 nan 0.000 0.479 116 S N 0.358 116.063 115.700 0.008 0.000 2.627 116 S HA 0.388 4.858 4.470 -0.001 0.000 0.283 116 S C 1.083 175.686 174.600 0.006 0.000 1.127 116 S CA -0.978 57.227 58.200 0.007 0.000 0.863 116 S CB 2.269 65.474 63.200 0.008 0.000 1.121 116 S HN 0.793 nan 8.310 nan 0.000 0.479 117 K N 1.270 121.673 120.400 0.004 0.000 2.103 117 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 117 K C 1.061 177.663 176.600 0.003 0.000 1.048 117 K CA 2.059 58.348 56.287 0.003 0.000 0.930 117 K CB -0.199 32.302 32.500 0.002 0.000 0.716 117 K HN 0.698 nan 8.250 nan 0.000 0.444 118 D N 0.237 120.639 120.400 0.004 0.000 2.371 118 D HA -0.122 4.517 4.640 -0.001 0.000 0.234 118 D C -0.017 176.285 176.300 0.004 0.000 1.049 118 D CA 0.579 54.581 54.000 0.003 0.000 0.907 118 D CB -0.015 40.787 40.800 0.004 0.000 0.891 118 D HN 0.286 nan 8.370 nan 0.000 0.531 119 K N -1.123 119.279 120.400 0.004 0.000 3.547 119 K HA -0.204 4.115 4.320 -0.001 0.000 0.309 119 K C 0.341 176.943 176.600 0.004 0.000 1.324 119 K CA 0.997 57.287 56.287 0.004 0.000 0.988 119 K CB -1.936 30.566 32.500 0.003 0.000 1.261 119 K HN 0.469 nan 8.250 nan 0.000 0.444 120 S N 0.620 116.323 115.700 0.005 0.000 2.580 120 S HA 0.460 4.929 4.470 -0.001 0.000 0.266 120 S C 0.242 174.846 174.600 0.006 0.000 1.354 120 S CA 0.086 58.289 58.200 0.005 0.000 1.008 120 S CB 1.495 64.699 63.200 0.006 0.000 0.898 120 S HN 0.446 nan 8.310 nan 0.000 0.555 121 S N -0.463 115.241 115.700 0.006 0.000 2.615 121 S HA 0.732 5.201 4.470 -0.001 0.000 0.269 121 S C -1.172 173.433 174.600 0.008 0.000 1.161 121 S CA -0.939 57.265 58.200 0.008 0.000 0.817 121 S CB 1.523 64.727 63.200 0.006 0.000 1.131 121 S HN 0.814 nan 8.310 nan 0.000 0.467 122 T N 1.462 116.022 114.554 0.010 0.000 3.170 122 T HA 0.418 4.768 4.350 -0.001 0.000 0.315 122 T C -1.465 173.241 174.700 0.010 0.000 0.967 122 T CA -0.464 61.643 62.100 0.011 0.000 1.024 122 T CB 1.148 70.027 68.868 0.017 0.000 1.018 122 T HN 0.660 nan 8.240 nan 0.000 0.449 123 E N 2.246 122.446 120.200 0.001 0.000 2.214 123 E HA 0.562 4.912 4.350 -0.001 0.000 0.274 123 E C -0.563 176.020 176.600 -0.029 0.000 0.977 123 E CA -0.832 55.565 56.400 -0.005 0.000 0.827 123 E CB 1.907 31.601 29.700 -0.010 0.000 1.130 123 E HN 0.492 nan 8.360 nan 0.000 0.394 124 E N 1.560 121.734 120.200 -0.043 0.000 2.275 124 E HA 0.298 4.648 4.350 -0.001 0.000 0.270 124 E C -1.183 175.274 176.600 -0.240 0.000 0.882 124 E CA -0.647 55.643 56.400 -0.183 0.000 0.758 124 E CB 2.076 31.655 29.700 -0.202 0.000 1.195 124 E HN 0.141 nan 8.360 nan 0.000 0.419 125 K N 2.347 122.537 120.400 -0.351 0.000 2.221 125 K HA 0.512 4.832 4.320 -0.001 0.000 0.258 125 K C -1.137 175.209 176.600 -0.422 0.000 0.944 125 K CA -0.602 55.550 56.287 -0.224 0.000 0.823 125 K CB 1.234 33.676 32.500 -0.097 0.000 1.113 125 K HN 0.283 nan 8.250 nan 0.000 0.431 126 F N 1.970 121.899 119.950 -0.035 0.000 2.508 126 F HA 0.225 4.751 4.527 -0.001 0.000 0.325 126 F C 0.842 176.627 175.800 -0.025 0.000 1.090 126 F CA -1.032 56.943 58.000 -0.042 0.000 0.945 126 F CB 1.199 40.159 39.000 -0.067 0.000 1.156 126 F HN 0.586 nan 8.300 nan 0.000 0.463 127 N N 1.019 119.804 118.700 0.142 0.000 2.294 127 N HA 0.013 4.753 4.740 -0.001 0.000 0.275 127 N C 0.267 175.831 175.510 0.090 0.000 1.291 127 N CA -0.179 52.924 53.050 0.089 0.000 0.933 127 N CB 0.230 38.750 38.487 0.056 0.000 1.096 127 N HN 0.502 nan 8.380 nan 0.000 0.525 128 E N -1.010 119.224 120.200 0.058 0.000 2.416 128 E HA 0.025 4.374 4.350 -0.001 0.000 0.189 128 E C -0.188 176.435 176.600 0.038 0.000 1.091 128 E CA 0.321 56.749 56.400 0.046 0.000 0.889 128 E CB -0.226 29.495 29.700 0.035 0.000 1.015 128 E HN 0.580 nan 8.360 nan 0.000 0.479 129 K N -0.107 120.319 120.400 0.043 0.000 2.646 129 K HA 0.195 4.514 4.320 -0.001 0.000 0.206 129 K C 0.440 177.055 176.600 0.025 0.000 1.069 129 K CA 0.051 56.355 56.287 0.028 0.000 1.067 129 K CB 1.120 33.633 32.500 0.022 0.000 0.807 129 K HN 0.112 nan 8.250 nan 0.000 0.482 130 G N 2.650 111.469 108.800 0.032 0.000 2.338 130 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.296 130 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.296 130 G C -0.409 174.529 174.900 0.063 0.000 1.040 130 G CA 0.590 45.658 45.100 -0.053 0.000 1.004 130 G HN 0.466 nan 8.290 nan 0.000 0.509 131 E N -0.029 120.335 120.200 0.274 0.000 2.256 131 E HA 0.475 4.824 4.350 -0.001 0.000 0.268 131 E C 0.561 177.281 176.600 0.200 0.000 0.877 131 E CA -1.131 55.414 56.400 0.241 0.000 0.757 131 E CB 0.957 30.698 29.700 0.068 0.000 1.183 131 E HN 0.211 nan 8.360 nan 0.000 0.418 132 L N 3.250 124.461 121.223 -0.020 0.000 2.593 132 L HA -0.075 4.265 4.340 -0.001 0.000 0.287 132 L C 0.595 177.296 176.870 -0.283 0.000 1.243 132 L CA 0.650 55.218 54.840 -0.453 0.000 0.890 132 L CB 0.532 42.183 42.059 -0.680 0.000 1.134 132 L HN 0.732 nan 8.230 nan 0.000 0.502 133 S N 1.423 117.022 115.700 -0.167 0.000 2.830 133 S HA 0.204 4.673 4.470 -0.001 0.000 0.249 133 S C -0.143 174.564 174.600 0.179 0.000 1.084 133 S CA -0.267 57.967 58.200 0.057 0.000 0.852 133 S CB 0.805 64.004 63.200 -0.003 0.000 0.802 133 S HN 0.631 nan 8.310 nan 0.000 0.481 134 E N 0.843 121.072 120.200 0.050 0.000 2.304 134 E HA 0.486 4.835 4.350 -0.001 0.000 0.277 134 E C -1.355 175.244 176.600 -0.003 0.000 0.898 134 E CA -0.399 56.025 56.400 0.040 0.000 0.764 134 E CB 2.349 32.037 29.700 -0.020 0.000 1.216 134 E HN 0.033 nan 8.360 nan 0.000 0.419 135 K N 2.715 123.142 120.400 0.045 0.000 2.376 135 K HA 0.380 4.699 4.320 -0.001 0.000 0.257 135 K C -1.362 175.235 176.600 -0.006 0.000 0.939 135 K CA -0.694 55.602 56.287 0.015 0.000 0.809 135 K CB 1.381 33.929 32.500 0.081 0.000 1.121 135 K HN 0.256 nan 8.250 nan 0.000 0.425 136 K N 5.616 126.009 120.400 -0.013 0.000 2.324 136 K HA 0.433 4.752 4.320 -0.001 0.000 0.253 136 K C -1.191 175.407 176.600 -0.004 0.000 0.932 136 K CA -0.720 55.560 56.287 -0.012 0.000 0.799 136 K CB 1.009 33.500 32.500 -0.014 0.000 1.154 136 K HN 0.629 nan 8.250 nan 0.000 0.425 137 I N 3.611 124.180 120.570 -0.002 0.000 2.382 137 I HA 0.197 4.367 4.170 -0.001 0.000 0.285 137 I C -0.465 175.653 176.117 0.001 0.000 1.007 137 I CA -0.763 60.538 61.300 0.003 0.000 1.142 137 I CB 1.951 39.955 38.000 0.006 0.000 1.289 137 I HN 0.512 nan 8.210 nan 0.000 0.453 138 T N 5.561 120.116 114.554 0.002 0.000 2.837 138 T HA 0.514 4.863 4.350 -0.001 0.000 0.285 138 T C 0.124 174.826 174.700 0.003 0.000 0.984 138 T CA -0.699 61.402 62.100 0.001 0.000 1.049 138 T CB 1.499 70.367 68.868 0.001 0.000 0.947 138 T HN 0.468 nan 8.240 nan 0.000 0.472 139 R N 0.676 121.178 120.500 0.003 0.000 2.691 139 R HA 0.644 4.983 4.340 -0.001 0.000 0.259 139 R C 1.576 177.878 176.300 0.003 0.000 1.048 139 R CA -0.671 55.431 56.100 0.004 0.000 1.086 139 R CB 0.593 30.895 30.300 0.003 0.000 1.166 139 R HN 0.717 nan 8.270 nan 0.000 0.526 140 A N 1.028 123.850 122.820 0.004 0.000 1.940 140 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 140 A C 1.084 178.669 177.584 0.003 0.000 1.176 140 A CA 1.974 54.013 52.037 0.003 0.000 0.631 140 A CB -0.494 18.508 19.000 0.003 0.000 0.814 140 A HN 0.836 nan 8.150 nan 0.000 0.446 141 D N -1.395 119.006 120.400 0.002 0.000 2.400 141 D HA 0.036 4.675 4.640 -0.001 0.000 0.243 141 D C 0.558 176.859 176.300 0.001 0.000 1.184 141 D CA 0.292 54.293 54.000 0.002 0.000 0.853 141 D CB -0.425 40.377 40.800 0.002 0.000 0.944 141 D HN 0.496 nan 8.370 nan 0.000 0.501 142 K N -1.026 119.375 120.400 0.001 0.000 3.548 142 K HA -0.226 4.093 4.320 -0.001 0.000 0.310 142 K C 0.396 176.996 176.600 0.000 0.000 1.282 142 K CA 1.283 57.571 56.287 0.001 0.000 1.008 142 K CB -1.619 30.882 32.500 0.001 0.000 1.265 142 K HN 0.546 nan 8.250 nan 0.000 0.430 143 S N 0.509 116.209 115.700 0.000 0.000 2.624 143 S HA 0.537 5.006 4.470 -0.001 0.000 0.263 143 S C 0.081 174.680 174.600 -0.001 0.000 1.287 143 S CA -0.019 58.181 58.200 -0.000 0.000 0.990 143 S CB 1.914 65.114 63.200 0.000 0.000 0.950 143 S HN 0.406 nan 8.310 nan 0.000 0.561 144 S N -0.612 115.087 115.700 -0.002 0.000 2.550 144 S HA 0.696 5.165 4.470 -0.001 0.000 0.270 144 S C -0.632 173.966 174.600 -0.005 0.000 1.145 144 S CA -0.547 57.651 58.200 -0.003 0.000 0.852 144 S CB 1.096 64.293 63.200 -0.004 0.000 1.119 144 S HN 1.324 nan 8.310 nan 0.000 0.465 145 T N -1.309 113.242 114.554 -0.005 0.000 2.918 145 T HA 0.789 5.138 4.350 -0.001 0.000 0.286 145 T C -0.807 173.883 174.700 -0.016 0.000 1.026 145 T CA -0.580 61.514 62.100 -0.009 0.000 1.031 145 T CB 1.699 70.564 68.868 -0.005 0.000 1.046 145 T HN 0.826 nan 8.240 nan 0.000 0.479 146 E N 0.396 120.579 120.200 -0.027 0.000 2.275 146 E HA 0.383 4.732 4.350 -0.001 0.000 0.270 146 E C -1.455 175.100 176.600 -0.075 0.000 0.882 146 E CA -0.555 55.820 56.400 -0.041 0.000 0.758 146 E CB 1.813 31.492 29.700 -0.035 0.000 1.195 146 E HN 0.751 nan 8.360 nan 0.000 0.419 147 E N 2.958 123.090 120.200 -0.113 0.000 2.199 147 E HA 0.344 4.694 4.350 -0.001 0.000 0.265 147 E C -1.141 175.261 176.600 -0.329 0.000 0.882 147 E CA -0.700 55.543 56.400 -0.262 0.000 0.759 147 E CB 2.022 31.515 29.700 -0.344 0.000 1.148 147 E HN 0.129 nan 8.360 nan 0.000 0.412 148 K N 2.695 122.883 120.400 -0.354 0.000 2.182 148 K HA 0.464 4.784 4.320 -0.001 0.000 0.262 148 K C -0.979 175.377 176.600 -0.407 0.000 0.957 148 K CA -0.559 55.577 56.287 -0.251 0.000 0.842 148 K CB 1.152 33.589 32.500 -0.105 0.000 1.099 148 K HN 0.283 nan 8.250 nan 0.000 0.438 149 F N 1.432 121.355 119.950 -0.045 0.000 2.523 149 F HA 0.260 4.786 4.527 -0.001 0.000 0.329 149 F C 0.850 176.631 175.800 -0.031 0.000 1.061 149 F CA -0.939 57.032 58.000 -0.050 0.000 0.967 149 F CB 1.054 40.012 39.000 -0.069 0.000 1.218 149 F HN 0.566 nan 8.300 nan 0.000 0.480 150 N N -0.027 118.772 118.700 0.164 0.000 2.413 150 N HA 0.105 4.845 4.740 -0.001 0.000 0.266 150 N C 0.518 176.075 175.510 0.078 0.000 1.238 150 N CA -0.509 52.596 53.050 0.091 0.000 0.972 150 N CB 0.062 38.587 38.487 0.064 0.000 1.210 150 N HN 0.775 nan 8.380 nan 0.000 0.547 151 E N -0.837 119.394 120.200 0.052 0.000 2.265 151 E HA -0.236 4.113 4.350 -0.001 0.000 0.196 151 E C 1.115 177.735 176.600 0.032 0.000 0.996 151 E CA 0.972 57.395 56.400 0.039 0.000 0.832 151 E CB -0.084 29.634 29.700 0.031 0.000 0.756 151 E HN 0.655 nan 8.360 nan 0.000 0.491 152 K N 0.026 120.446 120.400 0.033 0.000 2.186 152 K HA -0.011 4.308 4.320 -0.001 0.000 0.202 152 K C 1.109 177.719 176.600 0.017 0.000 1.052 152 K CA 1.012 57.312 56.287 0.022 0.000 0.965 152 K CB 0.215 32.727 32.500 0.021 0.000 0.746 152 K HN 0.350 nan 8.250 nan 0.000 0.457 153 G N 0.594 109.413 108.800 0.032 0.000 2.260 153 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.179 153 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.179 153 G C -0.348 174.591 174.900 0.066 0.000 1.002 153 G CA -0.449 44.655 45.100 0.007 0.000 0.677 153 G HN 0.207 nan 8.290 nan 0.000 0.486 154 E N 0.120 120.377 120.200 0.095 0.000 2.371 154 E HA 0.372 4.721 4.350 -0.001 0.000 0.257 154 E C 0.373 177.077 176.600 0.173 0.000 1.134 154 E CA -0.637 55.818 56.400 0.092 0.000 0.919 154 E CB 1.378 31.083 29.700 0.008 0.000 1.025 154 E HN 0.302 nan 8.360 nan 0.000 0.438 155 L N 1.791 122.995 121.223 -0.032 0.000 2.410 155 L HA -0.042 4.297 4.340 -0.001 0.000 0.273 155 L C 1.379 178.094 176.870 -0.259 0.000 1.144 155 L CA 0.297 54.938 54.840 -0.332 0.000 0.863 155 L CB 0.760 42.444 42.059 -0.626 0.000 1.140 155 L HN 0.536 nan 8.230 nan 0.000 0.463 156 S N 3.945 119.566 115.700 -0.132 0.000 2.412 156 S HA 0.097 4.566 4.470 -0.001 0.000 0.223 156 S C 0.228 174.966 174.600 0.230 0.000 1.048 156 S CA 0.335 58.574 58.200 0.065 0.000 0.954 156 S CB 0.245 63.453 63.200 0.014 0.000 0.840 156 S HN 0.801 nan 8.310 nan 0.000 0.503 157 E N -0.121 120.142 120.200 0.104 0.000 2.390 157 E HA 0.507 4.856 4.350 -0.001 0.000 0.280 157 E C -1.547 175.074 176.600 0.035 0.000 0.992 157 E CA -1.035 55.435 56.400 0.117 0.000 0.790 157 E CB 1.534 31.242 29.700 0.013 0.000 1.248 157 E HN 0.189 nan 8.360 nan 0.000 0.447 158 K N 1.573 122.005 120.400 0.054 0.000 2.535 158 K HA 0.356 4.675 4.320 -0.001 0.000 0.250 158 K C -1.710 174.884 176.600 -0.010 0.000 0.948 158 K CA -0.743 55.548 56.287 0.007 0.000 0.796 158 K CB 2.068 34.599 32.500 0.051 0.000 1.216 158 K HN 0.510 nan 8.250 nan 0.000 0.432 159 K N 6.454 126.841 120.400 -0.022 0.000 2.502 159 K HA 0.362 4.681 4.320 -0.001 0.000 0.254 159 K C -1.153 175.439 176.600 -0.014 0.000 0.947 159 K CA -0.596 55.680 56.287 -0.019 0.000 0.834 159 K CB 0.891 33.378 32.500 -0.022 0.000 1.112 159 K HN 0.592 nan 8.250 nan 0.000 0.427 160 I N 3.852 124.417 120.570 -0.008 0.000 2.342 160 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 160 I C -0.204 175.910 176.117 -0.005 0.000 1.010 160 I CA -0.486 60.811 61.300 -0.005 0.000 1.308 160 I CB 1.790 39.790 38.000 0.000 0.000 1.400 160 I HN 0.565 nan 8.210 nan 0.000 0.488 161 T N 6.319 120.870 114.554 -0.004 0.000 2.823 161 T HA 0.518 4.867 4.350 -0.001 0.000 0.279 161 T C 0.014 174.713 174.700 -0.002 0.000 0.998 161 T CA -0.715 61.383 62.100 -0.004 0.000 0.994 161 T CB 1.665 70.531 68.868 -0.005 0.000 0.960 161 T HN 0.491 nan 8.240 nan 0.000 0.448 162 R N 0.588 121.088 120.500 -0.001 0.000 2.797 162 R HA 0.697 5.036 4.340 -0.001 0.000 0.251 162 R C 1.570 177.871 176.300 0.000 0.000 1.107 162 R CA -0.712 55.388 56.100 0.000 0.000 1.084 162 R CB 0.556 30.857 30.300 0.001 0.000 1.205 162 R HN 0.683 nan 8.270 nan 0.000 0.515 163 A N 0.985 123.805 122.820 0.001 0.000 1.908 163 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 163 A C 1.130 178.714 177.584 0.001 0.000 1.181 163 A CA 2.009 54.047 52.037 0.001 0.000 0.627 163 A CB -0.538 18.463 19.000 0.001 0.000 0.818 163 A HN 0.863 nan 8.150 nan 0.000 0.445 164 D N -0.638 119.763 120.400 0.001 0.000 2.332 164 D HA 0.005 4.645 4.640 -0.001 0.000 0.244 164 D C 0.064 176.364 176.300 0.000 0.000 1.136 164 D CA 0.632 54.633 54.000 0.001 0.000 0.884 164 D CB -0.477 40.324 40.800 0.001 0.000 0.906 164 D HN 0.564 nan 8.370 nan 0.000 0.520 165 K N -0.271 120.129 120.400 -0.000 0.000 3.193 165 K HA -0.198 4.121 4.320 -0.001 0.000 0.294 165 K C 0.109 176.709 176.600 -0.001 0.000 1.185 165 K CA 0.940 57.226 56.287 -0.001 0.000 0.866 165 K CB -2.343 30.157 32.500 -0.001 0.000 1.227 165 K HN 0.465 nan 8.250 nan 0.000 0.467 166 S N 0.734 116.434 115.700 -0.000 0.000 2.565 166 S HA 0.518 4.987 4.470 -0.001 0.000 0.276 166 S C 0.115 174.714 174.600 -0.000 0.000 1.326 166 S CA -0.080 58.120 58.200 0.000 0.000 1.045 166 S CB 1.767 64.968 63.200 0.001 0.000 0.918 166 S HN 0.483 nan 8.310 nan 0.000 0.505 167 S N 0.580 116.279 115.700 -0.001 0.000 2.668 167 S HA 0.532 5.001 4.470 -0.001 0.000 0.277 167 S C -0.520 174.079 174.600 -0.003 0.000 1.170 167 S CA -0.840 57.358 58.200 -0.003 0.000 0.994 167 S CB 0.788 63.985 63.200 -0.005 0.000 1.051 167 S HN 1.043 nan 8.310 nan 0.000 0.484 168 T N 0.801 115.354 114.554 -0.002 0.000 2.749 168 T HA 0.603 4.952 4.350 -0.001 0.000 0.295 168 T C -0.432 174.262 174.700 -0.011 0.000 0.936 168 T CA -0.543 61.555 62.100 -0.003 0.000 1.060 168 T CB 0.450 69.320 68.868 0.002 0.000 0.904 168 T HN 0.712 nan 8.240 nan 0.000 0.500 169 E N 2.199 122.387 120.200 -0.020 0.000 2.195 169 E HA 0.518 4.868 4.350 -0.001 0.000 0.271 169 E C -0.468 176.092 176.600 -0.068 0.000 0.923 169 E CA -0.955 55.424 56.400 -0.035 0.000 0.790 169 E CB 1.619 31.299 29.700 -0.032 0.000 1.155 169 E HN 0.862 nan 8.360 nan 0.000 0.402 170 E N 1.752 121.886 120.200 -0.109 0.000 2.321 170 E HA 0.491 4.840 4.350 -0.001 0.000 0.278 170 E C -1.181 175.196 176.600 -0.371 0.000 0.902 170 E CA -1.081 55.164 56.400 -0.257 0.000 0.758 170 E CB 2.003 31.504 29.700 -0.332 0.000 1.213 170 E HN 0.123 nan 8.360 nan 0.000 0.426 171 K N 2.113 122.234 120.400 -0.465 0.000 2.259 171 K HA 0.571 4.890 4.320 -0.001 0.000 0.249 171 K C -1.234 175.025 176.600 -0.569 0.000 0.942 171 K CA -0.780 55.292 56.287 -0.357 0.000 0.816 171 K CB 1.455 33.868 32.500 -0.145 0.000 1.155 171 K HN 0.344 nan 8.250 nan 0.000 0.428 172 F N 0.954 120.872 119.950 -0.053 0.000 2.561 172 F HA 0.279 4.805 4.527 -0.001 0.000 0.321 172 F C 0.572 176.355 175.800 -0.029 0.000 1.065 172 F CA -1.184 56.785 58.000 -0.052 0.000 0.934 172 F CB 1.113 40.075 39.000 -0.064 0.000 1.215 172 F HN 0.532 nan 8.300 nan 0.000 0.471 173 N N -0.036 118.759 118.700 0.158 0.000 2.445 173 N HA 0.136 4.875 4.740 -0.001 0.000 0.264 173 N C 0.202 175.766 175.510 0.090 0.000 1.227 173 N CA -0.535 52.573 53.050 0.096 0.000 0.963 173 N CB 0.444 38.970 38.487 0.066 0.000 1.188 173 N HN 0.552 nan 8.380 nan 0.000 0.491 174 E N -0.577 119.660 120.200 0.061 0.000 2.396 174 E HA -0.139 4.211 4.350 -0.001 0.000 0.200 174 E C 0.820 177.443 176.600 0.040 0.000 1.023 174 E CA 0.890 57.319 56.400 0.048 0.000 0.857 174 E CB -0.049 29.673 29.700 0.037 0.000 0.775 174 E HN 0.520 nan 8.360 nan 0.000 0.525 175 K N -0.369 120.057 120.400 0.043 0.000 2.487 175 K HA -0.005 4.314 4.320 -0.001 0.000 0.192 175 K C 0.934 177.553 176.600 0.032 0.000 1.027 175 K CA 0.699 57.006 56.287 0.034 0.000 1.054 175 K CB 0.052 32.573 32.500 0.034 0.000 0.824 175 K HN 0.278 nan 8.250 nan 0.000 0.510 176 G N 1.065 109.889 108.800 0.040 0.000 2.234 176 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.260 176 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.260 176 G C -0.043 174.900 174.900 0.071 0.000 0.987 176 G CA 0.158 45.263 45.100 0.008 0.000 0.625 176 G HN 0.390 nan 8.290 nan 0.000 0.532 177 E N 0.125 120.388 120.200 0.104 0.000 2.374 177 E HA 0.406 4.755 4.350 -0.001 0.000 0.260 177 E C 0.655 177.364 176.600 0.181 0.000 1.101 177 E CA -0.597 55.868 56.400 0.109 0.000 0.907 177 E CB 1.243 30.976 29.700 0.054 0.000 1.014 177 E HN 0.344 nan 8.360 nan 0.000 0.427 178 L N 1.667 122.914 121.223 0.040 0.000 2.397 178 L HA -0.014 4.325 4.340 -0.001 0.000 0.271 178 L C 1.170 177.900 176.870 -0.233 0.000 1.148 178 L CA 0.357 55.049 54.840 -0.246 0.000 0.825 178 L CB 0.770 42.497 42.059 -0.553 0.000 1.117 178 L HN 0.625 nan 8.230 nan 0.000 0.456 179 S N 1.773 117.340 115.700 -0.220 0.000 2.931 179 S HA 0.174 4.643 4.470 -0.001 0.000 0.251 179 S C 0.272 174.928 174.600 0.094 0.000 1.078 179 S CA -0.458 57.737 58.200 -0.007 0.000 0.835 179 S CB 0.494 63.683 63.200 -0.019 0.000 0.798 179 S HN 0.658 nan 8.310 nan 0.000 0.495 180 E N 0.802 120.977 120.200 -0.041 0.000 2.246 180 E HA 0.566 4.915 4.350 -0.001 0.000 0.266 180 E C -1.629 174.952 176.600 -0.031 0.000 0.880 180 E CA -0.424 55.989 56.400 0.021 0.000 0.762 180 E CB 1.682 31.364 29.700 -0.031 0.000 1.180 180 E HN 0.298 nan 8.360 nan 0.000 0.416 181 K N 3.911 124.366 120.400 0.092 0.000 2.535 181 K HA 0.336 4.655 4.320 -0.001 0.000 0.253 181 K C -1.476 175.151 176.600 0.045 0.000 0.953 181 K CA -0.707 55.608 56.287 0.045 0.000 0.863 181 K CB 1.040 33.607 32.500 0.111 0.000 1.111 181 K HN 0.264 nan 8.250 nan 0.000 0.431 182 K N 6.060 126.464 120.400 0.007 0.000 2.450 182 K HA 0.369 4.689 4.320 -0.001 0.000 0.257 182 K C -1.169 175.433 176.600 0.004 0.000 0.953 182 K CA -0.619 55.672 56.287 0.006 0.000 0.844 182 K CB 0.903 33.401 32.500 -0.003 0.000 1.103 182 K HN 0.565 nan 8.250 nan 0.000 0.429 183 I N 3.759 124.335 120.570 0.009 0.000 2.312 183 I HA 0.165 4.335 4.170 -0.001 0.000 0.290 183 I C -0.233 175.886 176.117 0.004 0.000 1.008 183 I CA -0.487 60.817 61.300 0.007 0.000 1.226 183 I CB 1.846 39.854 38.000 0.012 0.000 1.371 183 I HN 0.517 nan 8.210 nan 0.000 0.468 184 T N 5.981 120.535 114.554 0.001 0.000 2.767 184 T HA 0.407 4.757 4.350 -0.001 0.000 0.288 184 T C 0.158 174.858 174.700 0.001 0.000 0.963 184 T CA -0.523 61.577 62.100 0.000 0.000 1.019 184 T CB 1.126 69.993 68.868 -0.002 0.000 0.923 184 T HN 0.408 nan 8.240 nan 0.000 0.468 185 R N 1.499 122.000 120.500 0.002 0.000 2.580 185 R HA 0.626 4.966 4.340 -0.001 0.000 0.267 185 R C 1.618 177.919 176.300 0.001 0.000 1.125 185 R CA 0.058 56.159 56.100 0.002 0.000 1.188 185 R CB -0.036 30.265 30.300 0.003 0.000 1.155 185 R HN 0.679 nan 8.270 nan 0.000 0.586 186 A N 0.890 123.711 122.820 0.001 0.000 1.917 186 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 186 A C 0.859 178.443 177.584 0.000 0.000 1.182 186 A CA 2.102 54.140 52.037 0.001 0.000 0.633 186 A CB -0.700 18.301 19.000 0.001 0.000 0.819 186 A HN 0.847 nan 8.150 nan 0.000 0.448 187 D N -1.455 118.945 120.400 0.001 0.000 2.413 187 D HA 0.044 4.683 4.640 -0.001 0.000 0.237 187 D C -0.090 176.210 176.300 -0.000 0.000 1.171 187 D CA 0.374 54.375 54.000 0.000 0.000 0.839 187 D CB -0.021 40.780 40.800 0.001 0.000 0.950 187 D HN 0.348 nan 8.370 nan 0.000 0.499 188 K N -0.276 120.123 120.400 -0.001 0.000 3.529 188 K HA -0.180 4.140 4.320 -0.001 0.000 0.313 188 K C 0.330 176.929 176.600 -0.001 0.000 1.316 188 K CA 1.003 57.289 56.287 -0.001 0.000 0.988 188 K CB -2.622 29.877 32.500 -0.002 0.000 1.252 188 K HN 0.548 nan 8.250 nan 0.000 0.438 189 S N 1.066 116.766 115.700 -0.000 0.000 2.549 189 S HA 0.475 4.944 4.470 -0.001 0.000 0.279 189 S C 0.401 175.002 174.600 0.001 0.000 1.321 189 S CA 0.107 58.307 58.200 0.000 0.000 1.054 189 S CB 1.776 64.977 63.200 0.001 0.000 0.899 189 S HN 0.373 nan 8.310 nan 0.000 0.497 190 S N 1.529 117.230 115.700 0.001 0.000 2.667 190 S HA 0.775 5.244 4.470 -0.001 0.000 0.292 190 S C -0.875 173.727 174.600 0.003 0.000 1.126 190 S CA -0.892 57.309 58.200 0.001 0.000 0.881 190 S CB 1.597 64.797 63.200 -0.001 0.000 1.132 190 S HN 0.716 nan 8.310 nan 0.000 0.492 191 T N 1.413 115.970 114.554 0.005 0.000 2.906 191 T HA 0.442 4.791 4.350 -0.001 0.000 0.302 191 T C -1.214 173.491 174.700 0.009 0.000 1.002 191 T CA -0.435 61.670 62.100 0.008 0.000 0.988 191 T CB 1.076 69.951 68.868 0.013 0.000 0.972 191 T HN 0.712 nan 8.240 nan 0.000 0.447 192 E N 3.156 123.358 120.200 0.003 0.000 2.151 192 E HA 0.296 4.646 4.350 -0.001 0.000 0.275 192 E C -0.806 175.790 176.600 -0.007 0.000 0.936 192 E CA -0.493 55.908 56.400 0.002 0.000 0.777 192 E CB 0.939 30.636 29.700 -0.005 0.000 1.108 192 E HN 0.557 nan 8.360 nan 0.000 0.401 193 E N 3.780 123.982 120.200 0.003 0.000 2.187 193 E HA 0.333 4.682 4.350 -0.001 0.000 0.268 193 E C -1.053 175.513 176.600 -0.056 0.000 0.896 193 E CA -0.757 55.600 56.400 -0.072 0.000 0.766 193 E CB 2.183 31.829 29.700 -0.092 0.000 1.142 193 E HN 0.267 nan 8.360 nan 0.000 0.408 194 K N 2.196 122.502 120.400 -0.155 0.000 2.207 194 K HA 0.498 4.818 4.320 -0.001 0.000 0.255 194 K C -1.055 175.429 176.600 -0.194 0.000 0.941 194 K CA -0.510 55.749 56.287 -0.046 0.000 0.825 194 K CB 1.177 33.668 32.500 -0.015 0.000 1.119 194 K HN 0.249 nan 8.250 nan 0.000 0.430 195 F N 0.685 120.629 119.950 -0.010 0.000 2.585 195 F HA 0.367 4.893 4.527 -0.002 0.000 0.350 195 F C 0.980 176.783 175.800 0.005 0.000 1.074 195 F CA -0.768 57.231 58.000 -0.002 0.000 1.032 195 F CB 0.736 39.724 39.000 -0.019 0.000 1.330 195 F HN 0.612 nan 8.300 nan 0.000 0.495 196 N N -0.084 118.743 118.700 0.213 0.000 2.786 196 N HA 0.222 4.961 4.740 -0.001 0.000 0.315 196 N C 0.315 175.888 175.510 0.104 0.000 1.359 196 N CA -0.315 52.808 53.050 0.121 0.000 0.846 196 N CB -0.071 38.467 38.487 0.086 0.000 1.117 196 N HN 0.420 nan 8.380 nan 0.000 0.541 197 E N -0.430 119.814 120.200 0.073 0.000 2.170 197 E HA 0.112 4.461 4.350 -0.001 0.000 0.191 197 E C 0.955 177.588 176.600 0.056 0.000 0.981 197 E CA 1.031 57.466 56.400 0.058 0.000 0.830 197 E CB -0.097 29.630 29.700 0.044 0.000 0.775 197 E HN 0.533 nan 8.360 nan 0.000 0.470 198 K N 0.009 120.444 120.400 0.059 0.000 2.525 198 K HA 0.131 4.450 4.320 -0.001 0.000 0.192 198 K C 0.397 177.034 176.600 0.062 0.000 1.029 198 K CA 0.470 56.788 56.287 0.051 0.000 1.029 198 K CB 0.223 32.749 32.500 0.044 0.000 0.814 198 K HN 0.229 nan 8.250 nan 0.000 0.503 199 G N 2.350 111.202 108.800 0.087 0.000 2.289 199 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.280 199 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.280 199 G C -0.515 174.501 174.900 0.194 0.000 1.089 199 G CA 0.169 45.327 45.100 0.096 0.000 0.939 199 G HN 0.320 nan 8.290 nan 0.000 0.499 200 E N -0.799 119.543 120.200 0.237 0.000 2.277 200 E HA 0.678 5.027 4.350 -0.001 0.000 0.266 200 E C 0.309 176.984 176.600 0.124 0.000 0.901 200 E CA -1.057 55.450 56.400 0.180 0.000 0.782 200 E CB 1.145 30.884 29.700 0.064 0.000 1.228 200 E HN 0.273 nan 8.360 nan 0.000 0.424 201 L N 2.860 124.021 121.223 -0.102 0.000 2.477 201 L HA 0.115 4.454 4.340 -0.001 0.000 0.272 201 L C 0.592 177.376 176.870 -0.144 0.000 1.157 201 L CA 0.585 55.183 54.840 -0.403 0.000 0.889 201 L CB 0.469 42.238 42.059 -0.484 0.000 1.158 201 L HN 0.809 nan 8.230 nan 0.000 0.473 202 S N 2.467 118.118 115.700 -0.081 0.000 2.564 202 S HA 0.182 4.651 4.470 -0.001 0.000 0.231 202 S C 0.358 175.035 174.600 0.128 0.000 1.067 202 S CA -0.363 57.889 58.200 0.087 0.000 0.908 202 S CB 0.544 63.764 63.200 0.033 0.000 0.809 202 S HN 0.659 nan 8.310 nan 0.000 0.491 203 E N 1.050 121.270 120.200 0.034 0.000 2.307 203 E HA 0.375 4.724 4.350 -0.001 0.000 0.280 203 E C -2.016 174.569 176.600 -0.025 0.000 0.900 203 E CA -0.151 56.239 56.400 -0.017 0.000 0.790 203 E CB 2.002 31.676 29.700 -0.043 0.000 1.261 203 E HN 0.358 nan 8.360 nan 0.000 0.405 204 K N 3.954 124.358 120.400 0.006 0.000 2.345 204 K HA 0.420 4.739 4.320 -0.001 0.000 0.255 204 K C -1.145 175.446 176.600 -0.015 0.000 0.934 204 K CA -0.631 55.665 56.287 0.014 0.000 0.801 204 K CB 1.345 33.913 32.500 0.115 0.000 1.137 204 K HN 0.326 nan 8.250 nan 0.000 0.424 205 K N 6.266 126.657 120.400 -0.014 0.000 2.640 205 K HA 0.308 4.627 4.320 -0.001 0.000 0.245 205 K C -1.084 175.512 176.600 -0.006 0.000 0.962 205 K CA -0.526 55.751 56.287 -0.016 0.000 0.896 205 K CB 0.731 33.218 32.500 -0.022 0.000 1.147 205 K HN 0.569 nan 8.250 nan 0.000 0.445 206 I N 2.888 123.458 120.570 -0.001 0.000 2.416 206 I HA 0.133 4.302 4.170 -0.001 0.000 0.288 206 I C 0.351 176.467 176.117 -0.001 0.000 1.051 206 I CA -0.152 61.149 61.300 0.002 0.000 1.375 206 I CB 1.569 39.573 38.000 0.007 0.000 1.407 206 I HN 0.506 nan 8.210 nan 0.000 0.516 207 T N 6.213 120.766 114.554 -0.001 0.000 2.881 207 T HA 0.528 4.878 4.350 -0.001 0.000 0.291 207 T C -0.349 174.350 174.700 -0.001 0.000 0.990 207 T CA -0.727 61.371 62.100 -0.003 0.000 0.976 207 T CB 0.792 69.657 68.868 -0.005 0.000 0.970 207 T HN 0.585 nan 8.240 nan 0.000 0.438 208 R N 2.417 122.916 120.500 -0.001 0.000 2.705 208 R HA 0.765 5.104 4.340 -0.001 0.000 0.246 208 R C 1.538 177.837 176.300 -0.001 0.000 1.142 208 R CA -0.443 55.658 56.100 0.000 0.000 1.114 208 R CB 0.589 30.890 30.300 0.001 0.000 1.256 208 R HN 0.689 nan 8.270 nan 0.000 0.536 209 A N 0.388 123.208 122.820 -0.000 0.000 2.119 209 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 209 A C 0.664 178.248 177.584 -0.001 0.000 1.152 209 A CA 1.209 53.245 52.037 -0.001 0.000 0.708 209 A CB -0.349 18.651 19.000 0.000 0.000 0.805 209 A HN 0.715 nan 8.150 nan 0.000 0.460 210 D N 0.110 120.510 120.400 -0.000 0.000 2.392 210 D HA -0.030 4.609 4.640 -0.001 0.000 0.228 210 D C 0.759 177.058 176.300 -0.002 0.000 1.003 210 D CA 0.594 54.593 54.000 -0.001 0.000 0.917 210 D CB -0.003 40.797 40.800 -0.000 0.000 0.890 210 D HN 0.333 nan 8.370 nan 0.000 0.532 211 K N -0.942 119.456 120.400 -0.002 0.000 3.572 211 K HA -0.195 4.124 4.320 -0.001 0.000 0.306 211 K C 0.219 176.817 176.600 -0.004 0.000 1.286 211 K CA 1.015 57.300 56.287 -0.004 0.000 1.010 211 K CB -2.385 30.112 32.500 -0.005 0.000 1.268 211 K HN 0.486 nan 8.250 nan 0.000 0.438 212 S N 1.267 116.966 115.700 -0.003 0.000 2.572 212 S HA 0.415 4.884 4.470 -0.001 0.000 0.279 212 S C 0.221 174.819 174.600 -0.003 0.000 1.341 212 S CA 0.200 58.399 58.200 -0.003 0.000 1.043 212 S CB 1.621 64.820 63.200 -0.001 0.000 0.887 212 S HN 0.402 nan 8.310 nan 0.000 0.516 213 S N 0.870 116.568 115.700 -0.004 0.000 2.543 213 S HA 0.550 5.019 4.470 -0.001 0.000 0.271 213 S C -0.760 173.837 174.600 -0.005 0.000 1.148 213 S CA -0.880 57.317 58.200 -0.005 0.000 0.914 213 S CB 1.274 64.469 63.200 -0.008 0.000 1.096 213 S HN 0.723 nan 8.310 nan 0.000 0.471 214 T N 2.094 116.645 114.554 -0.004 0.000 2.875 214 T HA 0.590 4.939 4.350 -0.001 0.000 0.284 214 T C -0.712 173.978 174.700 -0.017 0.000 0.995 214 T CA -0.389 61.707 62.100 -0.006 0.000 1.060 214 T CB 1.098 69.966 68.868 0.001 0.000 0.967 214 T HN 0.766 nan 8.240 nan 0.000 0.476 215 E N 2.350 122.532 120.200 -0.029 0.000 2.263 215 E HA 0.360 4.709 4.350 -0.001 0.000 0.268 215 E C -1.251 175.292 176.600 -0.094 0.000 0.884 215 E CA -0.583 55.786 56.400 -0.052 0.000 0.766 215 E CB 1.285 30.957 29.700 -0.047 0.000 1.196 215 E HN 0.577 nan 8.360 nan 0.000 0.416 216 E N 3.182 123.285 120.200 -0.161 0.000 2.238 216 E HA 0.431 4.781 4.350 -0.001 0.000 0.267 216 E C -1.130 175.162 176.600 -0.514 0.000 0.887 216 E CA -0.953 55.234 56.400 -0.356 0.000 0.769 216 E CB 2.389 31.820 29.700 -0.448 0.000 1.187 216 E HN 0.228 nan 8.360 nan 0.000 0.416 217 K N 2.243 122.290 120.400 -0.590 0.000 2.376 217 K HA 0.441 4.760 4.320 -0.001 0.000 0.257 217 K C -1.289 174.960 176.600 -0.586 0.000 0.939 217 K CA -0.571 55.441 56.287 -0.458 0.000 0.809 217 K CB 1.237 33.623 32.500 -0.190 0.000 1.121 217 K HN 0.287 nan 8.250 nan 0.000 0.425 218 F N 2.073 121.993 119.950 -0.050 0.000 2.480 218 F HA 0.277 4.804 4.527 -0.001 0.000 0.329 218 F C 1.008 176.788 175.800 -0.033 0.000 1.091 218 F CA -1.077 56.891 58.000 -0.052 0.000 0.972 218 F CB 0.927 39.883 39.000 -0.073 0.000 1.150 218 F HN 0.536 nan 8.300 nan 0.000 0.467 219 N N 1.636 120.424 118.700 0.146 0.000 2.322 219 N HA -0.014 4.725 4.740 -0.001 0.000 0.270 219 N C 0.859 176.415 175.510 0.077 0.000 1.286 219 N CA -0.241 52.860 53.050 0.084 0.000 0.948 219 N CB 0.133 38.657 38.487 0.061 0.000 1.164 219 N HN 0.727 nan 8.380 nan 0.000 0.551 220 E N -0.645 119.586 120.200 0.052 0.000 2.463 220 E HA -0.195 4.154 4.350 -0.001 0.000 0.201 220 E C 0.493 177.114 176.600 0.034 0.000 1.045 220 E CA 1.195 57.620 56.400 0.042 0.000 0.872 220 E CB -0.149 29.571 29.700 0.033 0.000 0.797 220 E HN 0.708 nan 8.360 nan 0.000 0.538 221 K N -0.457 119.964 120.400 0.036 0.000 2.358 221 K HA 0.148 4.467 4.320 -0.001 0.000 0.200 221 K C 0.722 177.331 176.600 0.015 0.000 1.030 221 K CA 0.513 56.814 56.287 0.023 0.000 1.097 221 K CB 0.277 32.790 32.500 0.022 0.000 0.862 221 K HN 0.263 nan 8.250 nan 0.000 0.534 222 G N 1.215 110.030 108.800 0.025 0.000 2.176 222 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.253 222 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.253 222 G C -0.263 174.656 174.900 0.031 0.000 0.979 222 G CA 0.165 45.255 45.100 -0.016 0.000 0.641 222 G HN 0.423 nan 8.290 nan 0.000 0.530 223 E N -0.465 119.783 120.200 0.079 0.000 2.318 223 E HA 0.538 4.887 4.350 -0.001 0.000 0.265 223 E C 0.342 177.045 176.600 0.173 0.000 1.069 223 E CA -0.801 55.651 56.400 0.088 0.000 0.893 223 E CB 1.324 31.041 29.700 0.030 0.000 1.076 223 E HN 0.209 nan 8.360 nan 0.000 0.414 224 L N 2.592 123.859 121.223 0.074 0.000 2.385 224 L HA 0.003 4.342 4.340 -0.001 0.000 0.281 224 L C 1.008 177.783 176.870 -0.158 0.000 1.106 224 L CA 0.177 54.948 54.840 -0.116 0.000 0.856 224 L CB 0.412 42.269 42.059 -0.338 0.000 1.186 224 L HN 0.641 nan 8.230 nan 0.000 0.453 225 S N 2.447 118.103 115.700 -0.073 0.000 2.492 225 S HA 0.138 4.607 4.470 -0.001 0.000 0.218 225 S C 0.378 175.077 174.600 0.165 0.000 1.016 225 S CA -0.261 57.981 58.200 0.070 0.000 0.916 225 S CB 0.382 63.602 63.200 0.033 0.000 0.791 225 S HN 0.723 nan 8.310 nan 0.000 0.513 226 E N 0.098 120.352 120.200 0.089 0.000 2.347 226 E HA 0.515 4.864 4.350 -0.001 0.000 0.285 226 E C -1.915 174.712 176.600 0.046 0.000 0.925 226 E CA -0.495 55.956 56.400 0.085 0.000 0.779 226 E CB 1.529 31.220 29.700 -0.014 0.000 1.233 226 E HN 0.207 nan 8.360 nan 0.000 0.414 227 K N 3.466 123.928 120.400 0.103 0.000 2.565 227 K HA 0.378 4.697 4.320 -0.001 0.000 0.249 227 K C -1.735 174.880 176.600 0.024 0.000 0.958 227 K CA -0.708 55.624 56.287 0.074 0.000 0.806 227 K CB 1.462 34.103 32.500 0.236 0.000 1.194 227 K HN 0.318 nan 8.250 nan 0.000 0.434 228 K N 6.274 126.670 120.400 -0.006 0.000 2.613 228 K HA 0.352 4.671 4.320 -0.001 0.000 0.248 228 K C -1.258 175.337 176.600 -0.009 0.000 0.959 228 K CA -0.525 55.755 56.287 -0.011 0.000 0.855 228 K CB 0.880 33.366 32.500 -0.022 0.000 1.143 228 K HN 0.569 nan 8.250 nan 0.000 0.437 229 I N 3.988 124.558 120.570 -0.001 0.000 2.291 229 I HA 0.133 4.302 4.170 -0.001 0.000 0.290 229 I C -0.080 176.034 176.117 -0.004 0.000 1.050 229 I CA -0.474 60.826 61.300 -0.000 0.000 1.245 229 I CB 1.651 39.655 38.000 0.008 0.000 1.405 229 I HN 0.488 nan 8.210 nan 0.000 0.478 230 T N 6.657 121.207 114.554 -0.006 0.000 2.780 230 T HA 0.377 4.726 4.350 -0.001 0.000 0.294 230 T C 0.312 175.010 174.700 -0.004 0.000 0.949 230 T CA -0.358 61.737 62.100 -0.007 0.000 1.074 230 T CB 0.860 69.722 68.868 -0.010 0.000 0.910 230 T HN 0.485 nan 8.240 nan 0.000 0.501 231 R N 1.121 121.619 120.500 -0.004 0.000 2.608 231 R HA 0.613 4.952 4.340 -0.001 0.000 0.255 231 R C 1.564 177.863 176.300 -0.003 0.000 1.086 231 R CA -0.617 55.482 56.100 -0.001 0.000 1.125 231 R CB 0.485 30.785 30.300 0.000 0.000 1.193 231 R HN 0.682 nan 8.270 nan 0.000 0.553 232 A N 0.819 123.638 122.820 -0.001 0.000 1.972 232 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 232 A C 0.727 178.310 177.584 -0.003 0.000 1.169 232 A CA 1.884 53.920 52.037 -0.002 0.000 0.635 232 A CB -0.509 18.490 19.000 -0.000 0.000 0.810 232 A HN 0.801 nan 8.150 nan 0.000 0.446 233 D N -1.383 119.016 120.400 -0.002 0.000 2.413 233 D HA 0.155 4.794 4.640 -0.001 0.000 0.237 233 D C 0.404 176.701 176.300 -0.006 0.000 1.171 233 D CA -0.012 53.986 54.000 -0.003 0.000 0.839 233 D CB -0.386 40.413 40.800 -0.002 0.000 0.950 233 D HN 0.427 nan 8.370 nan 0.000 0.499 234 K N -0.840 119.556 120.400 -0.007 0.000 3.193 234 K HA -0.165 4.154 4.320 -0.001 0.000 0.294 234 K C -0.524 176.069 176.600 -0.011 0.000 1.185 234 K CA 0.571 56.853 56.287 -0.010 0.000 0.866 234 K CB -1.683 30.810 32.500 -0.012 0.000 1.227 234 K HN 0.257 nan 8.250 nan 0.000 0.467 235 S N 0.790 116.485 115.700 -0.008 0.000 2.584 235 S HA 0.399 4.868 4.470 -0.001 0.000 0.273 235 S C 0.135 174.730 174.600 -0.008 0.000 1.311 235 S CA -0.360 57.835 58.200 -0.008 0.000 1.034 235 S CB 1.722 64.920 63.200 -0.003 0.000 0.939 235 S HN 0.382 nan 8.310 nan 0.000 0.513 236 S N 1.121 116.814 115.700 -0.010 0.000 2.536 236 S HA 0.676 5.145 4.470 -0.001 0.000 0.271 236 S C -1.090 173.504 174.600 -0.010 0.000 1.134 236 S CA -0.839 57.355 58.200 -0.011 0.000 0.897 236 S CB 1.617 64.808 63.200 -0.016 0.000 1.094 236 S HN 0.469 nan 8.310 nan 0.000 0.473 237 T N 2.022 116.573 114.554 -0.006 0.000 2.815 237 T HA 0.502 4.851 4.350 -0.001 0.000 0.289 237 T C -0.840 173.853 174.700 -0.012 0.000 1.000 237 T CA -0.487 61.611 62.100 -0.004 0.000 0.958 237 T CB 1.199 70.070 68.868 0.006 0.000 0.944 237 T HN 0.779 nan 8.240 nan 0.000 0.442 238 E N 2.681 122.867 120.200 -0.024 0.000 2.166 238 E HA 0.359 4.708 4.350 -0.001 0.000 0.275 238 E C -0.879 175.682 176.600 -0.066 0.000 0.941 238 E CA -0.598 55.781 56.400 -0.036 0.000 0.784 238 E CB 0.998 30.675 29.700 -0.038 0.000 1.115 238 E HN 0.545 nan 8.360 nan 0.000 0.399 239 E N 3.659 123.800 120.200 -0.098 0.000 2.218 239 E HA 0.266 4.616 4.350 -0.001 0.000 0.263 239 E C -1.174 175.250 176.600 -0.294 0.000 0.879 239 E CA -0.748 55.500 56.400 -0.254 0.000 0.762 239 E CB 1.925 31.388 29.700 -0.396 0.000 1.166 239 E HN 0.278 nan 8.360 nan 0.000 0.415 240 K N 3.049 123.281 120.400 -0.280 0.000 2.234 240 K HA 0.336 4.656 4.320 -0.001 0.000 0.277 240 K C -0.842 175.610 176.600 -0.247 0.000 1.038 240 K CA -0.451 55.738 56.287 -0.163 0.000 0.888 240 K CB 0.799 33.253 32.500 -0.077 0.000 1.091 240 K HN 0.277 nan 8.250 nan 0.000 0.467 241 F N 2.894 122.827 119.950 -0.028 0.000 2.404 241 F HA 0.145 4.671 4.527 -0.002 0.000 0.345 241 F C 1.447 177.240 175.800 -0.012 0.000 1.110 241 F CA -0.606 57.383 58.000 -0.018 0.000 1.130 241 F CB 0.651 39.640 39.000 -0.018 0.000 1.129 241 F HN 0.573 nan 8.300 nan 0.000 0.500 242 N N 1.726 120.510 118.700 0.141 0.000 2.327 242 N HA 0.008 4.747 4.740 -0.001 0.000 0.285 242 N C 0.957 176.517 175.510 0.083 0.000 1.299 242 N CA -0.523 52.575 53.050 0.081 0.000 0.944 242 N CB 0.275 38.789 38.487 0.044 0.000 1.067 242 N HN 0.617 nan 8.380 nan 0.000 0.514 243 E N 0.567 120.800 120.200 0.054 0.000 2.072 243 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 243 E C 1.494 178.121 176.600 0.045 0.000 0.982 243 E CA 1.201 57.627 56.400 0.045 0.000 0.803 243 E CB -0.001 29.718 29.700 0.031 0.000 0.755 243 E HN 0.462 nan 8.360 nan 0.000 0.453 244 K N -1.180 119.247 120.400 0.046 0.000 2.155 244 K HA -0.044 4.275 4.320 -0.001 0.000 0.203 244 K C 1.329 177.961 176.600 0.054 0.000 1.052 244 K CA 0.884 57.196 56.287 0.042 0.000 0.948 244 K CB 0.209 32.730 32.500 0.036 0.000 0.728 244 K HN 0.330 nan 8.250 nan 0.000 0.448 245 G N 0.672 109.524 108.800 0.087 0.000 2.367 245 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.181 245 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.181 245 G C -0.187 174.843 174.900 0.218 0.000 1.000 245 G CA -0.479 44.690 45.100 0.115 0.000 0.693 245 G HN 0.228 nan 8.290 nan 0.000 0.480 246 E N -0.086 120.209 120.200 0.159 0.000 2.416 246 E HA 0.404 4.753 4.350 -0.001 0.000 0.254 246 E C 0.166 176.831 176.600 0.110 0.000 1.241 246 E CA -0.165 56.316 56.400 0.135 0.000 0.969 246 E CB 1.249 30.982 29.700 0.055 0.000 0.999 246 E HN 0.068 nan 8.360 nan 0.000 0.481 247 V N 2.467 122.360 119.914 -0.036 0.000 2.372 247 V HA -0.040 4.080 4.120 -0.001 0.000 0.261 247 V C 1.180 177.180 176.094 -0.158 0.000 1.055 247 V CA 0.344 62.487 62.300 -0.262 0.000 0.930 247 V CB 0.612 32.262 31.823 -0.288 0.000 1.031 247 V HN 0.725 nan 8.190 nan 0.000 0.479 248 S N 3.055 118.672 115.700 -0.139 0.000 2.458 248 S HA 0.202 4.671 4.470 -0.001 0.000 0.223 248 S C 0.472 175.029 174.600 -0.073 0.000 1.019 248 S CA -0.031 58.125 58.200 -0.074 0.000 0.937 248 S CB 0.262 63.440 63.200 -0.037 0.000 0.788 248 S HN 0.742 nan 8.310 nan 0.000 0.511 249 E N -0.001 120.135 120.200 -0.107 0.000 2.367 249 E HA 0.565 4.914 4.350 -0.001 0.000 0.273 249 E C -1.493 175.058 176.600 -0.082 0.000 0.903 249 E CA -0.728 55.633 56.400 -0.065 0.000 0.764 249 E CB 2.145 31.814 29.700 -0.052 0.000 1.252 249 E HN 0.083 nan 8.360 nan 0.000 0.446 250 K N 2.652 123.051 120.400 -0.001 0.000 2.513 250 K HA 0.491 4.810 4.320 -0.001 0.000 0.251 250 K C -1.641 174.978 176.600 0.032 0.000 0.939 250 K CA -0.525 55.773 56.287 0.018 0.000 0.793 250 K CB 1.230 33.782 32.500 0.088 0.000 1.241 250 K HN 0.479 nan 8.250 nan 0.000 0.431 251 I N 5.943 126.505 120.570 -0.013 0.000 2.439 251 I HA 0.347 4.516 4.170 -0.001 0.000 0.283 251 I C -0.538 175.558 176.117 -0.034 0.000 1.023 251 I CA -0.670 60.601 61.300 -0.048 0.000 1.100 251 I CB 1.547 39.512 38.000 -0.059 0.000 1.238 251 I HN 0.424 nan 8.210 nan 0.000 0.445 252 I N 5.640 126.184 120.570 -0.042 0.000 2.321 252 I HA 0.357 4.526 4.170 -0.001 0.000 0.291 252 I C -0.221 175.873 176.117 -0.039 0.000 0.998 252 I CA -0.252 61.038 61.300 -0.017 0.000 1.227 252 I CB 1.403 39.418 38.000 0.025 0.000 1.368 252 I HN 0.448 nan 8.210 nan 0.000 0.466 253 T N 5.745 120.281 114.554 -0.029 0.000 2.770 253 T HA 0.468 4.818 4.350 -0.001 0.000 0.283 253 T C 0.301 174.988 174.700 -0.022 0.000 0.988 253 T CA -0.743 61.337 62.100 -0.034 0.000 0.957 253 T CB 1.268 70.115 68.868 -0.035 0.000 0.930 253 T HN 0.469 nan 8.240 nan 0.000 0.443 254 R N 1.197 121.683 120.500 -0.023 0.000 2.896 254 R HA 0.529 4.868 4.340 -0.001 0.000 0.258 254 R C 1.796 178.088 176.300 -0.012 0.000 1.240 254 R CA -0.022 56.070 56.100 -0.013 0.000 1.109 254 R CB -0.002 30.291 30.300 -0.011 0.000 1.081 254 R HN 0.703 nan 8.270 nan 0.000 0.562 255 A N 0.791 123.607 122.820 -0.007 0.000 1.975 255 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 255 A C 0.925 178.502 177.584 -0.011 0.000 1.170 255 A CA 1.219 53.252 52.037 -0.007 0.000 0.656 255 A CB -0.271 18.728 19.000 -0.002 0.000 0.821 255 A HN 0.786 nan 8.150 nan 0.000 0.449 256 D N -1.601 118.792 120.400 -0.012 0.000 2.323 256 D HA 0.312 4.951 4.640 -0.001 0.000 0.239 256 D C 1.159 177.443 176.300 -0.027 0.000 1.129 256 D CA 0.875 54.865 54.000 -0.017 0.000 0.865 256 D CB -0.422 40.370 40.800 -0.014 0.000 0.913 256 D HN 0.630 nan 8.370 nan 0.000 0.517 257 G N 0.393 109.176 108.800 -0.028 0.000 2.420 257 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.221 257 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.221 257 G C 0.673 175.544 174.900 -0.047 0.000 1.117 257 G CA 0.312 45.390 45.100 -0.036 0.000 0.657 257 G HN 0.825 nan 8.290 nan 0.000 0.512 258 T N 0.270 114.790 114.554 -0.056 0.000 2.906 258 T HA 0.521 4.870 4.350 -0.001 0.000 0.320 258 T C 0.374 175.035 174.700 -0.066 0.000 1.088 258 T CA 0.989 63.046 62.100 -0.073 0.000 1.120 258 T CB 1.099 69.918 68.868 -0.082 0.000 1.000 258 T HN 1.393 nan 8.240 nan 0.000 0.550 259 R N 0.937 121.389 120.500 -0.081 0.000 2.795 259 R HA 0.766 5.105 4.340 -0.001 0.000 0.268 259 R C -1.650 174.577 176.300 -0.123 0.000 1.041 259 R CA -1.268 54.780 56.100 -0.087 0.000 0.927 259 R CB 1.257 31.509 30.300 -0.081 0.000 1.235 259 R HN 0.545 nan 8.270 nan 0.000 0.463 260 L N 0.476 121.597 121.223 -0.169 0.000 2.386 260 L HA 0.480 4.819 4.340 -0.001 0.000 0.271 260 L C -0.688 175.948 176.870 -0.390 0.000 0.993 260 L CA -0.625 54.030 54.840 -0.308 0.000 0.819 260 L CB 2.463 44.288 42.059 -0.391 0.000 1.294 260 L HN 0.632 nan 8.230 nan 0.000 0.414 261 E N 2.649 122.593 120.200 -0.425 0.000 2.145 261 E HA 0.299 4.648 4.350 -0.001 0.000 0.262 261 E C -1.671 174.702 176.600 -0.379 0.000 0.883 261 E CA -0.482 55.727 56.400 -0.319 0.000 0.748 261 E CB 1.360 30.959 29.700 -0.168 0.000 1.140 261 E HN 0.382 nan 8.360 nan 0.000 0.417 262 Y N 1.867 122.140 120.300 -0.046 0.000 2.434 262 Y HA 0.202 4.751 4.550 -0.001 0.000 0.341 262 Y C 0.613 176.481 175.900 -0.053 0.000 0.965 262 Y CA -0.717 57.354 58.100 -0.048 0.000 1.205 262 Y CB 1.185 39.613 38.460 -0.054 0.000 1.121 262 Y HN 0.300 nan 8.280 nan 0.000 0.507 263 T N -0.893 113.713 114.554 0.087 0.000 2.863 263 T HA 0.609 4.958 4.350 -0.001 0.000 0.285 263 T C 0.581 175.296 174.700 0.025 0.000 1.009 263 T CA -0.535 61.584 62.100 0.031 0.000 0.989 263 T CB 1.685 70.555 68.868 0.003 0.000 1.004 263 T HN 1.024 nan 8.240 nan 0.000 0.455 264 G N 2.243 111.047 108.800 0.006 0.000 2.298 264 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.287 264 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.287 264 G C -0.086 174.813 174.900 -0.003 0.000 1.075 264 G CA -0.176 44.924 45.100 0.001 0.000 0.960 264 G HN 0.981 nan 8.290 nan 0.000 0.502 265 I N -0.295 120.268 120.570 -0.012 0.000 2.474 265 I HA 0.327 4.497 4.170 -0.001 0.000 0.287 265 I C 1.000 177.101 176.117 -0.027 0.000 1.048 265 I CA 0.016 61.299 61.300 -0.028 0.000 1.383 265 I CB 0.974 38.943 38.000 -0.051 0.000 1.412 265 I HN 0.178 nan 8.210 nan 0.000 0.531 266 K N 2.793 123.177 120.400 -0.027 0.000 2.359 266 K HA 0.436 4.755 4.320 -0.001 0.000 0.261 266 K C 1.010 177.597 176.600 -0.022 0.000 1.050 266 K CA -0.710 55.566 56.287 -0.019 0.000 1.053 266 K CB 0.736 33.227 32.500 -0.015 0.000 1.492 266 K HN 0.417 nan 8.250 nan 0.000 0.640 267 S N 1.790 117.481 115.700 -0.015 0.000 2.338 267 S HA -0.160 4.309 4.470 -0.001 0.000 0.218 267 S C 1.453 176.041 174.600 -0.020 0.000 1.032 267 S CA 2.021 60.214 58.200 -0.013 0.000 0.999 267 S CB -0.535 62.660 63.200 -0.007 0.000 0.905 267 S HN 0.707 nan 8.310 nan 0.000 0.439 268 D N 0.667 121.053 120.400 -0.022 0.000 2.182 268 D HA 0.027 4.666 4.640 -0.001 0.000 0.201 268 D C 1.369 177.645 176.300 -0.040 0.000 0.986 268 D CA 1.385 55.369 54.000 -0.027 0.000 0.847 268 D CB -0.737 40.048 40.800 -0.025 0.000 0.942 268 D HN 0.574 nan 8.370 nan 0.000 0.467 269 G N -0.613 108.159 108.800 -0.048 0.000 2.273 269 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.162 269 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.162 269 G C 0.150 175.006 174.900 -0.073 0.000 1.006 269 G CA 0.173 45.230 45.100 -0.072 0.000 0.704 269 G HN 0.744 nan 8.290 nan 0.000 0.487 270 S N 0.083 115.754 115.700 -0.049 0.000 2.549 270 S HA 0.703 5.172 4.470 -0.001 0.000 0.283 270 S C 0.476 175.059 174.600 -0.028 0.000 1.320 270 S CA 0.742 58.920 58.200 -0.037 0.000 1.058 270 S CB 1.919 65.104 63.200 -0.025 0.000 0.882 270 S HN 1.994 nan 8.310 nan 0.000 0.498 271 G N 1.810 110.601 108.800 -0.014 0.000 2.466 271 G HA2 0.402 4.361 3.960 -0.001 0.000 0.291 271 G HA3 0.402 4.361 3.960 -0.001 0.000 0.291 271 G C -1.843 173.080 174.900 0.038 0.000 1.460 271 G CA -1.201 43.904 45.100 0.008 0.000 0.791 271 G HN 0.705 nan 8.290 nan 0.000 0.505 272 K N 0.164 120.591 120.400 0.045 0.000 2.276 272 K HA 0.638 4.957 4.320 -0.001 0.000 0.283 272 K C 0.324 176.976 176.600 0.086 0.000 1.044 272 K CA -0.042 56.274 56.287 0.048 0.000 0.944 272 K CB 1.717 34.231 32.500 0.022 0.000 1.012 272 K HN 0.714 nan 8.250 nan 0.000 0.472 273 A N 3.288 126.160 122.820 0.087 0.000 2.288 273 A HA 0.675 4.994 4.320 -0.001 0.000 0.328 273 A C -0.804 176.755 177.584 -0.041 0.000 1.123 273 A CA -0.582 51.501 52.037 0.077 0.000 0.861 273 A CB 1.063 20.175 19.000 0.186 0.000 1.272 273 A HN 0.689 nan 8.150 nan 0.000 0.490 274 K N 0.039 120.351 120.400 -0.147 0.000 2.557 274 K HA 0.363 4.682 4.320 -0.001 0.000 0.257 274 K C -1.596 174.908 176.600 -0.160 0.000 0.933 274 K CA -0.245 55.971 56.287 -0.118 0.000 0.820 274 K CB 1.999 34.439 32.500 -0.101 0.000 1.330 274 K HN 0.816 nan 8.250 nan 0.000 0.432 275 E N 2.422 122.564 120.200 -0.096 0.000 2.212 275 E HA 0.406 4.756 4.350 -0.001 0.000 0.268 275 E C -1.318 175.237 176.600 -0.075 0.000 0.902 275 E CA -0.866 55.477 56.400 -0.094 0.000 0.779 275 E CB 1.784 31.455 29.700 -0.049 0.000 1.172 275 E HN 0.251 nan 8.360 nan 0.000 0.409 276 V N 5.928 125.784 119.914 -0.097 0.000 2.235 276 V HA 0.245 4.364 4.120 -0.001 0.000 0.266 276 V C -0.469 175.537 176.094 -0.147 0.000 1.055 276 V CA -0.524 61.713 62.300 -0.104 0.000 0.844 276 V CB -0.060 31.707 31.823 -0.093 0.000 1.097 276 V HN 0.564 nan 8.190 nan 0.000 0.453 277 L N 2.285 123.368 121.223 -0.234 0.000 2.421 277 L HA 0.443 4.782 4.340 -0.001 0.000 0.263 277 L C 0.838 177.443 176.870 -0.441 0.000 1.122 277 L CA -0.347 54.264 54.840 -0.382 0.000 0.804 277 L CB 0.428 42.110 42.059 -0.628 0.000 1.150 277 L HN 0.334 nan 8.230 nan 0.000 0.457 278 K N 1.709 121.893 120.400 -0.359 0.000 2.315 278 K HA 0.240 4.560 4.320 -0.001 0.000 0.281 278 K C 0.819 177.272 176.600 -0.244 0.000 1.086 278 K CA 0.877 57.024 56.287 -0.233 0.000 1.042 278 K CB -0.376 32.044 32.500 -0.134 0.000 0.949 278 K HN 0.863 nan 8.250 nan 0.000 0.450 279 G N 2.900 111.612 108.800 -0.146 0.000 2.475 279 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.209 279 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.209 279 G C -0.545 174.393 174.900 0.063 0.000 1.127 279 G CA 0.047 45.144 45.100 -0.006 0.000 0.681 279 G HN 0.631 nan 8.290 nan 0.000 0.517 280 Y N -0.745 119.554 120.300 -0.001 0.000 2.570 280 Y HA 0.842 5.391 4.550 -0.001 0.000 0.345 280 Y C -0.424 175.475 175.900 -0.003 0.000 1.014 280 Y CA -1.758 56.342 58.100 0.000 0.000 1.063 280 Y CB 2.041 40.505 38.460 0.007 0.000 1.272 280 Y HN 0.303 nan 8.280 nan 0.000 0.477 281 V N 3.875 123.881 119.914 0.153 0.000 2.443 281 V HA 0.352 4.471 4.120 -0.001 0.000 0.293 281 V C -0.595 175.555 176.094 0.093 0.000 1.021 281 V CA -0.844 61.498 62.300 0.069 0.000 0.848 281 V CB 1.521 33.353 31.823 0.015 0.000 0.998 281 V HN 0.689 nan 8.190 nan 0.000 0.424 282 L N 4.907 126.182 121.223 0.087 0.000 2.276 282 L HA 0.558 4.897 4.340 -0.001 0.000 0.286 282 L C 0.427 177.310 176.870 0.021 0.000 1.061 282 L CA -0.160 54.721 54.840 0.068 0.000 0.807 282 L CB 0.822 42.931 42.059 0.084 0.000 1.177 282 L HN 0.568 nan 8.230 nan 0.000 0.429 283 E N 1.465 121.673 120.200 0.014 0.000 2.250 283 E HA 0.791 5.140 4.350 -0.001 0.000 0.265 283 E C 0.077 176.677 176.600 0.000 0.000 1.033 283 E CA -0.380 56.020 56.400 -0.001 0.000 0.888 283 E CB 2.144 31.844 29.700 0.000 0.000 1.151 283 E HN 0.776 nan 8.360 nan 0.000 0.412 284 G N 0.020 108.821 108.800 0.001 0.000 2.404 284 G HA2 0.205 4.164 3.960 -0.001 0.000 0.253 284 G HA3 0.205 4.164 3.960 -0.001 0.000 0.253 284 G C -1.118 173.794 174.900 0.019 0.000 1.253 284 G CA -0.216 44.888 45.100 0.006 0.000 0.917 284 G HN 0.561 nan 8.290 nan 0.000 0.480 285 T N -1.516 113.053 114.554 0.024 0.000 2.916 285 T HA 0.755 5.104 4.350 -0.001 0.000 0.292 285 T C -0.910 173.818 174.700 0.047 0.000 1.055 285 T CA -0.788 61.331 62.100 0.032 0.000 1.009 285 T CB 2.116 70.989 68.868 0.009 0.000 1.118 285 T HN 1.588 nan 8.240 nan 0.000 0.497 286 L N 2.725 123.974 121.223 0.043 0.000 2.406 286 L HA 0.689 5.028 4.340 -0.001 0.000 0.272 286 L C -0.503 176.340 176.870 -0.046 0.000 0.980 286 L CA -0.295 54.548 54.840 0.005 0.000 0.831 286 L CB 1.523 43.584 42.059 0.003 0.000 1.253 286 L HN 1.210 nan 8.230 nan 0.000 0.406 287 T N 0.986 115.506 114.554 -0.057 0.000 2.927 287 T HA 0.632 4.981 4.350 -0.001 0.000 0.286 287 T C 1.333 175.986 174.700 -0.078 0.000 1.040 287 T CA -0.000 62.064 62.100 -0.059 0.000 1.010 287 T CB 1.588 70.431 68.868 -0.041 0.000 1.177 287 T HN 0.692 nan 8.240 nan 0.000 0.546 288 A N 0.534 123.314 122.820 -0.067 0.000 1.971 288 A HA -0.216 4.103 4.320 -0.001 0.000 0.222 288 A C 2.170 179.713 177.584 -0.069 0.000 1.182 288 A CA 2.418 54.414 52.037 -0.069 0.000 0.649 288 A CB -1.201 17.769 19.000 -0.050 0.000 0.818 288 A HN 1.023 nan 8.150 nan 0.000 0.458 289 E N -0.358 119.807 120.200 -0.058 0.000 2.102 289 E HA 0.045 4.394 4.350 -0.001 0.000 0.190 289 E C 0.769 177.334 176.600 -0.059 0.000 0.971 289 E CA 0.782 57.151 56.400 -0.052 0.000 0.821 289 E CB -0.139 29.537 29.700 -0.040 0.000 0.777 289 E HN 0.706 nan 8.360 nan 0.000 0.460 290 K N -0.188 120.175 120.400 -0.062 0.000 2.499 290 K HA 0.421 4.740 4.320 -0.001 0.000 0.277 290 K C -1.274 175.297 176.600 -0.048 0.000 1.025 290 K CA -0.897 55.356 56.287 -0.057 0.000 0.900 290 K CB 1.771 34.239 32.500 -0.053 0.000 1.494 290 K HN -0.178 nan 8.250 nan 0.000 0.442 291 T N 1.277 115.821 114.554 -0.017 0.000 2.794 291 T HA 0.362 4.711 4.350 -0.001 0.000 0.280 291 T C -0.889 173.811 174.700 0.000 0.000 0.987 291 T CA -0.423 61.699 62.100 0.038 0.000 0.993 291 T CB 1.340 70.296 68.868 0.148 0.000 0.939 291 T HN 0.491 nan 8.240 nan 0.000 0.449 292 T N 4.136 118.689 114.554 -0.000 0.000 2.786 292 T HA 0.521 4.870 4.350 -0.001 0.000 0.283 292 T C -0.368 174.322 174.700 -0.017 0.000 0.992 292 T CA -0.570 61.512 62.100 -0.030 0.000 0.954 292 T CB 0.378 69.224 68.868 -0.038 0.000 0.934 292 T HN 0.323 nan 8.240 nan 0.000 0.440 293 L N 3.445 124.649 121.223 -0.032 0.000 2.296 293 L HA 0.674 5.013 4.340 -0.001 0.000 0.286 293 L C -0.395 176.462 176.870 -0.021 0.000 1.023 293 L CA -0.967 53.863 54.840 -0.018 0.000 0.812 293 L CB 1.518 43.570 42.059 -0.012 0.000 1.223 293 L HN 0.308 nan 8.230 nan 0.000 0.421 294 V N 4.200 124.107 119.914 -0.010 0.000 2.384 294 V HA 0.589 4.709 4.120 -0.001 0.000 0.287 294 V C -0.132 175.962 176.094 -0.001 0.000 1.020 294 V CA -0.627 61.666 62.300 -0.011 0.000 0.850 294 V CB 1.967 33.783 31.823 -0.011 0.000 0.987 294 V HN 0.539 nan 8.190 nan 0.000 0.436 295 V N 2.807 122.722 119.914 0.001 0.000 2.914 295 V HA 0.775 4.895 4.120 -0.001 0.000 0.314 295 V C -0.807 175.289 176.094 0.003 0.000 1.084 295 V CA -0.918 61.385 62.300 0.005 0.000 0.963 295 V CB 2.267 34.097 31.823 0.011 0.000 1.025 295 V HN 0.794 nan 8.190 nan 0.000 0.432 296 K N 1.826 122.227 120.400 0.002 0.000 2.371 296 K HA 0.692 5.011 4.320 -0.001 0.000 0.251 296 K C -1.409 175.191 176.600 0.001 0.000 0.934 296 K CA -0.626 55.662 56.287 0.001 0.000 0.798 296 K CB 2.724 35.224 32.500 0.000 0.000 1.204 296 K HN 0.872 nan 8.250 nan 0.000 0.427 297 E N 1.293 121.494 120.200 0.002 0.000 2.437 297 E HA 0.356 4.706 4.350 -0.001 0.000 0.238 297 E C 0.054 176.655 176.600 0.001 0.000 0.969 297 E CA 0.262 56.662 56.400 0.000 0.000 0.759 297 E CB 0.663 30.363 29.700 -0.000 0.000 1.283 297 E HN 0.797 nan 8.360 nan 0.000 0.416 298 G N 2.514 111.314 108.800 0.000 0.000 2.498 298 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.251 298 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.251 298 G C 0.872 175.772 174.900 0.001 0.000 1.170 298 G CA 0.208 45.309 45.100 0.001 0.000 0.944 298 G HN 0.799 nan 8.290 nan 0.000 0.567 299 T N -1.086 113.469 114.554 0.001 0.000 3.129 299 T HA 0.374 4.723 4.350 -0.001 0.000 0.251 299 T C 1.112 175.813 174.700 0.002 0.000 1.117 299 T CA 0.897 62.998 62.100 0.001 0.000 1.034 299 T CB 0.200 69.068 68.868 0.000 0.000 0.968 299 T HN 1.144 nan 8.240 nan 0.000 0.526 300 V N 4.299 124.215 119.914 0.004 0.000 2.359 300 V HA 0.193 4.312 4.120 -0.001 0.000 0.248 300 V C 1.010 177.107 176.094 0.006 0.000 1.091 300 V CA -0.161 62.143 62.300 0.006 0.000 1.103 300 V CB -1.192 30.637 31.823 0.010 0.000 1.176 300 V HN 0.651 nan 8.190 nan 0.000 0.488 301 T N 3.846 118.401 114.554 0.003 0.000 2.727 301 T HA 0.556 4.905 4.350 -0.001 0.000 0.298 301 T C -0.607 174.092 174.700 -0.001 0.000 0.942 301 T CA -0.618 61.481 62.100 -0.001 0.000 0.997 301 T CB 0.940 69.804 68.868 -0.006 0.000 0.917 301 T HN 0.289 nan 8.240 nan 0.000 0.487 302 L N 3.785 125.011 121.223 0.004 0.000 2.371 302 L HA 0.578 4.917 4.340 -0.001 0.000 0.272 302 L C -0.058 176.797 176.870 -0.024 0.000 1.124 302 L CA 0.404 55.246 54.840 0.004 0.000 0.816 302 L CB 1.452 43.533 42.059 0.037 0.000 1.129 302 L HN 0.797 nan 8.230 nan 0.000 0.448 303 S N 4.054 119.715 115.700 -0.065 0.000 2.659 303 S HA 0.392 4.861 4.470 -0.001 0.000 0.312 303 S C -0.740 173.751 174.600 -0.182 0.000 1.114 303 S CA -0.712 57.429 58.200 -0.099 0.000 1.063 303 S CB 1.056 64.198 63.200 -0.097 0.000 0.996 303 S HN 0.538 nan 8.310 nan 0.000 0.478 304 K N 3.310 123.606 120.400 -0.172 0.000 2.258 304 K HA 0.275 4.594 4.320 -0.001 0.000 0.284 304 K C -0.804 175.661 176.600 -0.224 0.000 1.051 304 K CA -0.367 55.757 56.287 -0.271 0.000 0.923 304 K CB 0.344 32.729 32.500 -0.192 0.000 1.046 304 K HN 0.441 nan 8.250 nan 0.000 0.474 305 N N 5.222 123.747 118.700 -0.292 0.000 2.443 305 N HA 0.325 5.064 4.740 -0.001 0.000 0.269 305 N C -1.014 174.397 175.510 -0.164 0.000 0.985 305 N CA -0.393 52.535 53.050 -0.203 0.000 0.921 305 N CB 1.330 39.686 38.487 -0.218 0.000 1.195 305 N HN 0.487 nan 8.380 nan 0.000 0.492 306 I N 1.391 121.911 120.570 -0.083 0.000 2.362 306 I HA 0.172 4.341 4.170 -0.001 0.000 0.289 306 I C 1.017 177.118 176.117 -0.026 0.000 0.994 306 I CA -0.561 60.714 61.300 -0.042 0.000 1.158 306 I CB 1.271 39.275 38.000 0.006 0.000 1.315 306 I HN 0.413 nan 8.210 nan 0.000 0.451 307 S N 4.587 120.269 115.700 -0.029 0.000 2.626 307 S HA 0.146 4.616 4.470 -0.001 0.000 0.257 307 S C 1.120 175.707 174.600 -0.022 0.000 1.288 307 S CA -0.473 57.710 58.200 -0.028 0.000 0.980 307 S CB 1.059 64.246 63.200 -0.021 0.000 0.975 307 S HN 0.668 nan 8.310 nan 0.000 0.577 308 K N 1.073 121.453 120.400 -0.034 0.000 2.097 308 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 308 K C 2.264 178.854 176.600 -0.017 0.000 1.049 308 K CA 1.986 58.249 56.287 -0.041 0.000 0.933 308 K CB -0.971 31.499 32.500 -0.050 0.000 0.717 308 K HN 0.747 nan 8.250 nan 0.000 0.442 309 S N -1.562 114.134 115.700 -0.007 0.000 2.481 309 S HA 0.078 4.548 4.470 -0.001 0.000 0.231 309 S C 1.449 176.057 174.600 0.014 0.000 0.996 309 S CA 0.751 58.953 58.200 0.004 0.000 0.942 309 S CB -0.251 62.953 63.200 0.006 0.000 0.768 309 S HN 0.589 nan 8.310 nan 0.000 0.520 310 G N 0.558 109.367 108.800 0.015 0.000 2.163 310 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.213 310 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.213 310 G C -0.260 174.655 174.900 0.025 0.000 0.991 310 G CA 0.010 45.125 45.100 0.025 0.000 0.653 310 G HN 0.638 nan 8.290 nan 0.000 0.518 311 E N 0.868 121.081 120.200 0.021 0.000 2.328 311 E HA 0.372 4.721 4.350 -0.001 0.000 0.265 311 E C 0.465 177.075 176.600 0.016 0.000 1.057 311 E CA -0.203 56.217 56.400 0.033 0.000 0.916 311 E CB 0.949 30.671 29.700 0.036 0.000 0.993 311 E HN 0.397 nan 8.360 nan 0.000 0.446 312 V N 4.808 124.746 119.914 0.039 0.000 2.498 312 V HA 0.375 4.494 4.120 -0.001 0.000 0.279 312 V C -0.573 175.469 176.094 -0.087 0.000 1.048 312 V CA 0.183 62.468 62.300 -0.026 0.000 0.967 312 V CB 1.169 33.006 31.823 0.024 0.000 0.988 312 V HN 0.725 nan 8.190 nan 0.000 0.473 313 S N 5.306 120.754 115.700 -0.420 0.000 2.546 313 S HA 0.848 5.318 4.470 -0.001 0.000 0.274 313 S C -1.241 172.563 174.600 -1.325 0.000 1.121 313 S CA -0.741 56.851 58.200 -1.013 0.000 0.887 313 S CB 1.831 64.650 63.200 -0.636 0.000 1.094 313 S HN 0.803 nan 8.310 nan 0.000 0.474 314 V N 2.301 120.989 119.914 -2.044 0.000 2.789 314 V HA 0.760 4.880 4.120 -0.001 0.000 0.311 314 V C -0.656 175.086 176.094 -0.588 0.000 1.073 314 V CA -0.578 61.049 62.300 -1.121 0.000 0.921 314 V CB 1.773 32.924 31.823 -1.120 0.000 1.009 314 V HN 1.111 nan 8.190 nan 0.000 0.426 315 E N 4.096 124.125 120.200 -0.285 0.000 2.446 315 E HA 0.766 5.115 4.350 -0.001 0.000 0.276 315 E C -1.799 174.778 176.600 -0.037 0.000 0.969 315 E CA -0.979 55.360 56.400 -0.101 0.000 0.800 315 E CB 3.323 32.961 29.700 -0.103 0.000 1.341 315 E HN 0.506 nan 8.360 nan 0.000 0.460 316 L N 1.636 122.864 121.223 0.007 0.000 2.438 316 L HA 0.530 4.869 4.340 -0.001 0.000 0.270 316 L C -1.773 175.104 176.870 0.011 0.000 0.972 316 L CA -0.682 54.168 54.840 0.017 0.000 0.831 316 L CB 2.008 44.094 42.059 0.045 0.000 1.273 316 L HN 0.635 nan 8.230 nan 0.000 0.405 317 N N 2.438 121.140 118.700 0.003 0.000 2.321 317 N HA 0.412 5.151 4.740 -0.001 0.000 0.299 317 N C -1.780 173.733 175.510 0.005 0.000 1.048 317 N CA -0.330 52.722 53.050 0.003 0.000 0.836 317 N CB 1.868 40.352 38.487 -0.004 0.000 1.269 317 N HN 0.538 nan 8.380 nan 0.000 0.486 318 D N 0.908 121.312 120.400 0.005 0.000 2.505 318 D HA 0.337 4.976 4.640 -0.001 0.000 0.249 318 D C -0.009 176.292 176.300 0.002 0.000 1.082 318 D CA -0.284 53.719 54.000 0.005 0.000 0.839 318 D CB 1.523 42.327 40.800 0.007 0.000 1.317 318 D HN 0.523 nan 8.370 nan 0.000 0.497 319 T N 1.242 115.797 114.554 0.001 0.000 3.148 319 T HA 0.008 4.357 4.350 -0.001 0.000 0.253 319 T C 0.493 175.193 174.700 0.000 0.000 1.134 319 T CA -0.257 61.843 62.100 0.000 0.000 1.051 319 T CB -0.157 68.711 68.868 -0.001 0.000 0.959 319 T HN 0.325 nan 8.240 nan 0.000 0.525 320 D N 1.561 121.962 120.400 0.001 0.000 2.455 320 D HA 0.061 4.700 4.640 -0.001 0.000 0.241 320 D C -0.061 176.239 176.300 0.000 0.000 1.138 320 D CA 0.279 54.279 54.000 0.001 0.000 0.877 320 D CB 0.590 41.391 40.800 0.001 0.000 1.187 320 D HN -0.055 nan 8.370 nan 0.000 0.451 321 S N 1.811 117.511 115.700 -0.000 0.000 2.560 321 S HA 0.261 4.730 4.470 -0.001 0.000 0.227 321 S C -0.487 174.113 174.600 -0.001 0.000 1.280 321 S CA -0.569 57.630 58.200 -0.000 0.000 1.260 321 S CB -0.044 63.156 63.200 -0.001 0.000 1.002 321 S HN 0.358 nan 8.310 nan 0.000 0.509 322 S N 0.891 116.591 115.700 -0.001 0.000 2.736 322 S HA 0.582 5.051 4.470 -0.001 0.000 0.285 322 S C 0.711 175.310 174.600 -0.002 0.000 1.163 322 S CA -0.453 57.746 58.200 -0.001 0.000 1.025 322 S CB 1.022 64.222 63.200 -0.001 0.000 1.030 322 S HN 0.394 nan 8.310 nan 0.000 0.486 323 A N 3.917 126.736 122.820 -0.003 0.000 2.067 323 A HA 0.306 4.625 4.320 -0.001 0.000 0.219 323 A C 1.854 179.435 177.584 -0.005 0.000 1.158 323 A CA 1.375 53.410 52.037 -0.004 0.000 0.661 323 A CB -0.503 18.494 19.000 -0.004 0.000 0.801 323 A HN 1.253 nan 8.150 nan 0.000 0.452 324 A N -0.960 121.857 122.820 -0.005 0.000 2.307 324 A HA 0.324 4.644 4.320 -0.001 0.000 0.218 324 A C 1.591 179.172 177.584 -0.005 0.000 1.228 324 A CA 1.427 53.461 52.037 -0.006 0.000 0.857 324 A CB -0.319 18.678 19.000 -0.005 0.000 0.897 324 A HN 0.606 nan 8.150 nan 0.000 0.495 325 T N -3.943 110.609 114.554 -0.004 0.000 3.100 325 T HA 0.216 4.565 4.350 -0.001 0.000 0.255 325 T C 0.631 175.330 174.700 -0.001 0.000 0.893 325 T CA -0.133 61.966 62.100 -0.002 0.000 0.882 325 T CB -0.333 68.534 68.868 -0.001 0.000 1.266 325 T HN 0.239 nan 8.240 nan 0.000 0.528 326 K N 2.298 122.697 120.400 -0.001 0.000 2.550 326 K HA 0.038 4.357 4.320 -0.001 0.000 0.280 326 K C -0.320 176.282 176.600 0.003 0.000 0.987 326 K CA 0.334 56.622 56.287 0.001 0.000 1.048 326 K CB 0.413 32.913 32.500 0.001 0.000 0.879 326 K HN 0.205 nan 8.250 nan 0.000 0.491 327 K N 2.635 123.039 120.400 0.007 0.000 2.211 327 K HA 0.170 4.489 4.320 -0.001 0.000 0.275 327 K C -1.124 175.485 176.600 0.015 0.000 1.024 327 K CA -0.421 55.872 56.287 0.011 0.000 0.887 327 K CB 1.111 33.620 32.500 0.016 0.000 1.084 327 K HN 0.724 nan 8.250 nan 0.000 0.463 328 T N 0.009 114.573 114.554 0.017 0.000 2.912 328 T HA 0.765 5.115 4.350 -0.001 0.000 0.299 328 T C -0.991 173.732 174.700 0.038 0.000 1.052 328 T CA -1.053 61.062 62.100 0.025 0.000 0.996 328 T CB 1.848 70.726 68.868 0.018 0.000 1.070 328 T HN 0.501 nan 8.240 nan 0.000 0.465 329 A N 1.313 124.169 122.820 0.060 0.000 2.413 329 A HA 0.999 5.318 4.320 -0.001 0.000 0.307 329 A C -0.288 177.363 177.584 0.111 0.000 1.087 329 A CA -0.904 51.187 52.037 0.090 0.000 0.750 329 A CB 1.389 20.465 19.000 0.127 0.000 1.296 329 A HN 1.521 nan 8.150 nan 0.000 0.423 330 A N 0.888 123.783 122.820 0.126 0.000 2.325 330 A HA 0.666 4.985 4.320 -0.001 0.000 0.333 330 A C -0.804 176.922 177.584 0.236 0.000 1.155 330 A CA -0.448 51.673 52.037 0.141 0.000 0.814 330 A CB 0.785 19.832 19.000 0.078 0.000 1.206 330 A HN 1.083 nan 8.150 nan 0.000 0.482 331 W N 3.004 124.321 121.300 0.029 0.000 2.329 331 W HA 0.380 5.039 4.660 -0.002 0.000 0.312 331 W C -1.082 175.456 176.519 0.032 0.000 1.054 331 W CA -0.424 56.941 57.345 0.033 0.000 1.245 331 W CB 0.979 30.444 29.460 0.008 0.000 1.255 331 W HN 0.819 nan 8.180 nan 0.000 0.436 332 N N 3.106 121.413 118.700 -0.656 0.000 2.511 332 N HA 0.031 4.770 4.740 -0.001 0.000 0.249 332 N C 0.706 175.748 175.510 -0.779 0.000 0.971 332 N CA -0.042 52.699 53.050 -0.515 0.000 0.938 332 N CB 1.077 39.389 38.487 -0.291 0.000 1.131 332 N HN 0.345 nan 8.380 nan 0.000 0.505 333 S N 1.217 116.620 115.700 -0.496 0.000 2.701 333 S HA 0.043 4.512 4.470 -0.001 0.000 0.220 333 S C 1.552 176.077 174.600 -0.126 0.000 0.954 333 S CA -0.070 57.986 58.200 -0.240 0.000 0.936 333 S CB 0.327 63.602 63.200 0.125 0.000 0.777 333 S HN 0.597 nan 8.310 nan 0.000 0.518 334 G N 1.662 110.372 108.800 -0.150 0.000 2.494 334 G HA2 0.094 4.053 3.960 -0.001 0.000 0.216 334 G HA3 0.094 4.053 3.960 -0.001 0.000 0.216 334 G C 1.044 175.893 174.900 -0.086 0.000 1.140 334 G CA 0.887 45.935 45.100 -0.086 0.000 0.801 334 G HN 0.693 nan 8.290 nan 0.000 0.536 335 T N -3.537 110.935 114.554 -0.136 0.000 3.332 335 T HA 0.374 4.723 4.350 -0.001 0.000 0.304 335 T C 0.839 175.460 174.700 -0.131 0.000 0.971 335 T CA 0.525 62.565 62.100 -0.100 0.000 0.954 335 T CB 0.246 69.064 68.868 -0.084 0.000 1.175 335 T HN 0.063 nan 8.240 nan 0.000 0.519 336 S N 0.909 116.469 115.700 -0.233 0.000 3.533 336 S HA -0.167 4.302 4.470 -0.001 0.000 0.347 336 S C 0.463 174.847 174.600 -0.359 0.000 1.101 336 S CA 1.183 59.207 58.200 -0.294 0.000 1.009 336 S CB -1.803 61.481 63.200 0.141 0.000 0.916 336 S HN 0.896 nan 8.310 nan 0.000 0.496 337 T N 0.991 115.277 114.554 -0.448 0.000 2.806 337 T HA 0.565 4.914 4.350 -0.001 0.000 0.290 337 T C -0.342 174.240 174.700 -0.198 0.000 0.966 337 T CA -0.547 61.433 62.100 -0.200 0.000 1.060 337 T CB 0.581 69.380 68.868 -0.115 0.000 0.927 337 T HN 0.297 nan 8.240 nan 0.000 0.485 338 L N 5.866 127.205 121.223 0.193 0.000 2.272 338 L HA 0.473 4.812 4.340 -0.001 0.000 0.284 338 L C 0.365 177.367 176.870 0.221 0.000 1.045 338 L CA -0.085 54.979 54.840 0.373 0.000 0.842 338 L CB 1.101 43.580 42.059 0.701 0.000 1.224 338 L HN 0.664 nan 8.230 nan 0.000 0.430 339 T N 6.114 120.760 114.554 0.153 0.000 2.728 339 T HA 0.475 4.824 4.350 -0.001 0.000 0.296 339 T C 0.152 174.916 174.700 0.106 0.000 0.940 339 T CA -0.347 61.834 62.100 0.136 0.000 1.013 339 T CB -0.233 68.698 68.868 0.106 0.000 0.912 339 T HN 0.472 nan 8.240 nan 0.000 0.484 340 I N 4.363 124.994 120.570 0.101 0.000 2.499 340 I HA 0.391 4.560 4.170 -0.001 0.000 0.296 340 I C 0.418 176.530 176.117 -0.008 0.000 0.992 340 I CA -0.586 60.750 61.300 0.060 0.000 1.297 340 I CB 1.851 39.895 38.000 0.074 0.000 1.410 340 I HN 0.573 nan 8.210 nan 0.000 0.507 341 T N 4.455 118.998 114.554 -0.017 0.000 2.991 341 T HA 0.483 4.832 4.350 -0.001 0.000 0.303 341 T C -0.824 173.858 174.700 -0.030 0.000 1.015 341 T CA -0.432 61.636 62.100 -0.054 0.000 1.007 341 T CB 1.903 70.732 68.868 -0.065 0.000 1.034 341 T HN 0.189 nan 8.240 nan 0.000 0.446 342 V N 3.984 123.878 119.914 -0.033 0.000 2.577 342 V HA 0.558 4.678 4.120 -0.001 0.000 0.303 342 V C 0.310 176.390 176.094 -0.023 0.000 1.042 342 V CA -0.826 61.463 62.300 -0.019 0.000 0.872 342 V CB 1.685 33.503 31.823 -0.008 0.000 0.998 342 V HN 1.011 nan 8.190 nan 0.000 0.423 343 N N 3.151 121.840 118.700 -0.018 0.000 2.783 343 N HA -0.190 4.550 4.740 -0.001 0.000 0.247 343 N C 0.576 176.071 175.510 -0.024 0.000 1.089 343 N CA 1.092 54.132 53.050 -0.017 0.000 0.690 343 N CB -0.950 37.529 38.487 -0.014 0.000 0.991 343 N HN 0.944 nan 8.380 nan 0.000 0.552 344 S N -1.961 113.722 115.700 -0.029 0.000 3.521 344 S HA -0.248 4.221 4.470 -0.001 0.000 0.328 344 S C -0.204 174.363 174.600 -0.054 0.000 1.165 344 S CA 1.536 59.714 58.200 -0.036 0.000 0.941 344 S CB -0.658 62.526 63.200 -0.027 0.000 0.951 344 S HN 0.614 nan 8.310 nan 0.000 0.539 345 K N 0.670 121.029 120.400 -0.067 0.000 2.471 345 K HA 0.343 4.663 4.320 -0.001 0.000 0.252 345 K C -0.497 176.010 176.600 -0.155 0.000 0.938 345 K CA -0.799 55.431 56.287 -0.095 0.000 0.796 345 K CB 1.637 34.100 32.500 -0.061 0.000 1.161 345 K HN 0.062 nan 8.250 nan 0.000 0.425 346 K N 1.199 121.424 120.400 -0.292 0.000 2.401 346 K HA -0.010 4.309 4.320 -0.001 0.000 0.278 346 K C 1.056 177.425 176.600 -0.386 0.000 1.018 346 K CA 0.369 56.333 56.287 -0.538 0.000 0.981 346 K CB 0.679 32.444 32.500 -1.225 0.000 0.933 346 K HN 0.773 nan 8.250 nan 0.000 0.477 347 T N 0.009 114.479 114.554 -0.140 0.000 3.221 347 T HA 0.135 4.484 4.350 -0.001 0.000 0.250 347 T C 0.097 174.981 174.700 0.306 0.000 0.988 347 T CA -0.193 61.965 62.100 0.098 0.000 1.163 347 T CB 0.312 69.208 68.868 0.046 0.000 1.098 347 T HN 0.354 nan 8.240 nan 0.000 0.422 348 K N 1.304 121.854 120.400 0.249 0.000 2.371 348 K HA 0.585 4.904 4.320 -0.001 0.000 0.251 348 K C -2.035 174.705 176.600 0.234 0.000 0.934 348 K CA -0.737 55.675 56.287 0.209 0.000 0.798 348 K CB 2.108 34.666 32.500 0.098 0.000 1.204 348 K HN 0.036 nan 8.250 nan 0.000 0.427 349 D N 2.608 123.088 120.400 0.133 0.000 2.443 349 D HA 0.214 4.853 4.640 -0.001 0.000 0.221 349 D C -0.836 175.473 176.300 0.015 0.000 1.097 349 D CA -0.259 53.793 54.000 0.086 0.000 0.865 349 D CB 0.647 41.442 40.800 -0.008 0.000 1.034 349 D HN 0.215 nan 8.370 nan 0.000 0.511 350 L N 3.494 124.743 121.223 0.044 0.000 2.358 350 L HA 0.252 4.591 4.340 -0.001 0.000 0.274 350 L C -0.338 176.479 176.870 -0.088 0.000 1.136 350 L CA -0.626 54.169 54.840 -0.075 0.000 0.970 350 L CB 0.581 42.627 42.059 -0.022 0.000 1.314 350 L HN 0.052 nan 8.230 nan 0.000 0.427 351 V N 3.308 123.146 119.914 -0.127 0.000 2.455 351 V HA 0.112 4.232 4.120 -0.001 0.000 0.273 351 V C 0.047 176.078 176.094 -0.105 0.000 1.045 351 V CA -0.020 62.256 62.300 -0.040 0.000 0.976 351 V CB 0.573 32.373 31.823 -0.039 0.000 0.993 351 V HN 0.296 nan 8.190 nan 0.000 0.475 352 F N 3.680 123.724 119.950 0.157 0.000 2.350 352 F HA 0.364 4.890 4.527 -0.001 0.000 0.365 352 F C 1.152 177.031 175.800 0.132 0.000 1.122 352 F CA -0.583 57.526 58.000 0.182 0.000 1.139 352 F CB 1.026 40.201 39.000 0.292 0.000 1.220 352 F HN 0.574 nan 8.300 nan 0.000 0.499 353 T N -0.959 113.710 114.554 0.192 0.000 2.868 353 T HA 0.186 4.536 4.350 -0.001 0.000 0.292 353 T C 1.137 175.916 174.700 0.132 0.000 1.028 353 T CA -0.853 61.323 62.100 0.126 0.000 1.059 353 T CB 1.202 70.111 68.868 0.068 0.000 0.991 353 T HN 0.753 nan 8.240 nan 0.000 0.531 354 K N 0.478 120.935 120.400 0.095 0.000 2.366 354 K HA -0.044 4.275 4.320 -0.001 0.000 0.198 354 K C 1.488 178.125 176.600 0.061 0.000 1.044 354 K CA 0.640 56.976 56.287 0.081 0.000 0.973 354 K CB 0.033 32.571 32.500 0.063 0.000 0.767 354 K HN 0.712 nan 8.250 nan 0.000 0.475 355 E N 1.895 122.126 120.200 0.052 0.000 2.463 355 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 355 E C -0.764 175.861 176.600 0.042 0.000 1.083 355 E CA 0.323 56.745 56.400 0.037 0.000 0.872 355 E CB -0.800 28.916 29.700 0.025 0.000 0.966 355 E HN 0.506 nan 8.360 nan 0.000 0.491 356 N N 0.392 119.133 118.700 0.070 0.000 2.815 356 N HA -0.131 4.609 4.740 -0.001 0.000 0.248 356 N C -0.729 174.833 175.510 0.087 0.000 1.110 356 N CA 0.886 53.985 53.050 0.082 0.000 0.699 356 N CB -1.574 36.938 38.487 0.042 0.000 1.040 356 N HN 0.585 nan 8.380 nan 0.000 0.555 357 T N -2.238 112.377 114.554 0.101 0.000 2.927 357 T HA 0.826 5.175 4.350 -0.001 0.000 0.286 357 T C 0.002 174.770 174.700 0.113 0.000 1.040 357 T CA -0.853 61.318 62.100 0.118 0.000 1.010 357 T CB 2.192 71.104 68.868 0.072 0.000 1.177 357 T HN 0.140 nan 8.240 nan 0.000 0.546 358 I N 1.639 122.253 120.570 0.073 0.000 2.465 358 I HA 0.493 4.662 4.170 -0.001 0.000 0.291 358 I C 0.178 176.198 176.117 -0.162 0.000 1.014 358 I CA -0.878 60.321 61.300 -0.169 0.000 1.093 358 I CB 2.338 40.156 38.000 -0.304 0.000 1.267 358 I HN 0.935 nan 8.210 nan 0.000 0.431 359 T N 2.469 116.900 114.554 -0.205 0.000 2.885 359 T HA 0.747 5.097 4.350 -0.001 0.000 0.285 359 T C -0.582 174.025 174.700 -0.154 0.000 1.019 359 T CA -0.761 61.257 62.100 -0.136 0.000 1.010 359 T CB 1.901 70.717 68.868 -0.087 0.000 1.022 359 T HN 0.245 nan 8.240 nan 0.000 0.466 360 V N 2.468 122.316 119.914 -0.111 0.000 2.349 360 V HA 0.466 4.585 4.120 -0.001 0.000 0.284 360 V C -0.183 175.867 176.094 -0.074 0.000 1.014 360 V CA -0.791 61.455 62.300 -0.089 0.000 0.826 360 V CB 0.977 32.756 31.823 -0.074 0.000 1.009 360 V HN 1.029 nan 8.190 nan 0.000 0.431 361 Q N 3.734 123.484 119.800 -0.084 0.000 2.400 361 Q HA 0.346 4.685 4.340 -0.001 0.000 0.255 361 Q C -0.185 175.736 176.000 -0.132 0.000 1.008 361 Q CA -0.460 55.275 55.803 -0.114 0.000 0.841 361 Q CB 1.124 29.772 28.738 -0.151 0.000 1.220 361 Q HN 0.724 nan 8.270 nan 0.000 0.474 362 Q N 1.966 121.717 119.800 -0.082 0.000 2.492 362 Q HA 0.052 4.391 4.340 -0.001 0.000 0.238 362 Q C -0.725 175.226 176.000 -0.082 0.000 1.045 362 Q CA 0.653 56.443 55.803 -0.021 0.000 0.934 362 Q CB 0.565 29.308 28.738 0.008 0.000 1.276 362 Q HN 0.582 nan 8.270 nan 0.000 0.521 363 Y N -0.076 120.218 120.300 -0.009 0.000 2.593 363 Y HA 0.041 4.591 4.550 -0.001 0.000 0.330 363 Y C 0.718 176.614 175.900 -0.007 0.000 1.223 363 Y CA -0.613 57.482 58.100 -0.008 0.000 1.350 363 Y CB 0.495 38.952 38.460 -0.005 0.000 1.499 363 Y HN 0.632 nan 8.280 nan 0.000 0.554 364 D N -1.468 119.046 120.400 0.191 0.000 2.440 364 D HA 0.079 4.718 4.640 -0.001 0.000 0.269 364 D C 0.845 177.193 176.300 0.081 0.000 1.249 364 D CA -0.205 53.853 54.000 0.098 0.000 1.055 364 D CB 0.077 40.921 40.800 0.073 0.000 1.104 364 D HN 0.358 nan 8.370 nan 0.000 0.561 365 S N -0.697 115.031 115.700 0.047 0.000 2.399 365 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 365 S C 1.378 175.990 174.600 0.021 0.000 1.022 365 S CA 0.920 59.138 58.200 0.030 0.000 0.983 365 S CB -0.350 62.861 63.200 0.019 0.000 0.803 365 S HN 0.413 nan 8.310 nan 0.000 0.480 366 N N 0.237 118.951 118.700 0.023 0.000 2.336 366 N HA 0.130 4.870 4.740 -0.001 0.000 0.177 366 N C 1.240 176.740 175.510 -0.017 0.000 1.018 366 N CA 0.997 54.050 53.050 0.005 0.000 0.878 366 N CB -0.169 38.323 38.487 0.009 0.000 0.997 366 N HN 0.459 nan 8.380 nan 0.000 0.433 367 G N 0.078 108.877 108.800 -0.003 0.000 2.173 367 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.174 367 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.174 367 G C 0.651 175.518 174.900 -0.056 0.000 1.025 367 G CA 0.757 45.792 45.100 -0.108 0.000 0.706 367 G HN 0.473 nan 8.290 nan 0.000 0.499 368 T N -3.077 111.526 114.554 0.082 0.000 3.098 368 T HA 0.409 4.758 4.350 -0.001 0.000 0.246 368 T C 0.926 175.735 174.700 0.183 0.000 0.983 368 T CA 0.906 63.065 62.100 0.098 0.000 1.094 368 T CB 0.708 69.606 68.868 0.050 0.000 1.035 368 T HN 0.448 nan 8.240 nan 0.000 0.456 369 K N 0.954 121.459 120.400 0.175 0.000 2.123 369 K HA 0.606 4.925 4.320 -0.001 0.000 0.259 369 K C -1.087 175.553 176.600 0.066 0.000 0.960 369 K CA -0.826 55.524 56.287 0.105 0.000 0.872 369 K CB 1.136 33.666 32.500 0.050 0.000 1.079 369 K HN 0.214 nan 8.250 nan 0.000 0.440 370 L N 3.018 124.178 121.223 -0.105 0.000 2.326 370 L HA 0.251 4.591 4.340 -0.001 0.000 0.278 370 L C 0.049 176.825 176.870 -0.156 0.000 1.092 370 L CA -0.261 54.399 54.840 -0.300 0.000 0.810 370 L CB 1.288 43.137 42.059 -0.350 0.000 1.153 370 L HN 0.619 nan 8.230 nan 0.000 0.439 371 E N 1.984 122.097 120.200 -0.145 0.000 2.167 371 E HA 0.403 4.752 4.350 -0.001 0.000 0.284 371 E C 0.596 177.149 176.600 -0.077 0.000 1.016 371 E CA 0.272 56.625 56.400 -0.077 0.000 0.817 371 E CB 1.363 31.036 29.700 -0.045 0.000 1.080 371 E HN 0.784 nan 8.360 nan 0.000 0.397 372 G N 3.369 112.135 108.800 -0.058 0.000 2.596 372 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.295 372 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.295 372 G C 0.114 174.979 174.900 -0.058 0.000 1.240 372 G CA 0.097 45.167 45.100 -0.049 0.000 0.985 372 G HN 0.543 nan 8.290 nan 0.000 0.555 373 S N -0.385 115.284 115.700 -0.052 0.000 2.767 373 S HA 0.800 5.269 4.470 -0.001 0.000 0.300 373 S C 0.749 175.312 174.600 -0.062 0.000 1.123 373 S CA 0.169 58.336 58.200 -0.054 0.000 0.992 373 S CB 1.515 64.691 63.200 -0.040 0.000 1.138 373 S HN 1.797 nan 8.310 nan 0.000 0.550 374 A N 0.553 123.338 122.820 -0.060 0.000 2.313 374 A HA 0.646 4.965 4.320 -0.001 0.000 0.261 374 A C -0.769 176.785 177.584 -0.050 0.000 1.090 374 A CA -0.425 51.575 52.037 -0.062 0.000 0.807 374 A CB 0.086 19.049 19.000 -0.062 0.000 1.055 374 A HN 0.580 nan 8.150 nan 0.000 0.492 375 V N 1.340 121.223 119.914 -0.052 0.000 2.525 375 V HA 0.300 4.419 4.120 -0.001 0.000 0.299 375 V C 0.022 176.092 176.094 -0.041 0.000 1.034 375 V CA -0.645 61.631 62.300 -0.040 0.000 0.863 375 V CB 1.253 33.053 31.823 -0.039 0.000 0.999 375 V HN 1.017 nan 8.190 nan 0.000 0.423 376 E N 4.097 124.283 120.200 -0.024 0.000 2.344 376 E HA 0.302 4.651 4.350 -0.001 0.000 0.270 376 E C -0.592 176.009 176.600 0.001 0.000 1.021 376 E CA -0.431 55.964 56.400 -0.009 0.000 0.887 376 E CB 0.815 30.521 29.700 0.010 0.000 0.997 376 E HN 0.628 nan 8.360 nan 0.000 0.429 377 I N 4.470 125.041 120.570 0.001 0.000 2.452 377 I HA -0.043 4.127 4.170 -0.001 0.000 0.287 377 I C 1.515 177.699 176.117 0.113 0.000 1.079 377 I CA 0.255 61.546 61.300 -0.016 0.000 1.387 377 I CB 0.989 38.888 38.000 -0.168 0.000 1.404 377 I HN 0.683 nan 8.210 nan 0.000 0.522 378 T N 2.205 116.809 114.554 0.084 0.000 3.014 378 T HA 0.247 4.596 4.350 -0.001 0.000 0.250 378 T C 0.631 175.434 174.700 0.172 0.000 1.060 378 T CA -0.080 62.102 62.100 0.137 0.000 1.040 378 T CB 0.325 69.233 68.868 0.067 0.000 0.971 378 T HN 0.296 nan 8.240 nan 0.000 0.497 379 K N 0.379 120.837 120.400 0.097 0.000 2.400 379 K HA 0.486 4.805 4.320 -0.001 0.000 0.246 379 K C 0.560 177.151 176.600 -0.014 0.000 0.995 379 K CA -0.907 55.434 56.287 0.089 0.000 0.840 379 K CB 2.168 34.687 32.500 0.032 0.000 1.293 379 K HN -0.045 nan 8.250 nan 0.000 0.445 380 L N 1.040 122.284 121.223 0.034 0.000 2.093 380 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 380 L C 0.651 177.474 176.870 -0.079 0.000 1.085 380 L CA 1.698 56.506 54.840 -0.053 0.000 0.755 380 L CB -0.035 42.053 42.059 0.047 0.000 0.904 380 L HN 0.608 nan 8.230 nan 0.000 0.435 381 D N 0.016 120.394 120.400 -0.037 0.000 2.354 381 D HA -0.203 4.436 4.640 -0.001 0.000 0.216 381 D C 1.483 177.750 176.300 -0.056 0.000 0.970 381 D CA 0.952 54.931 54.000 -0.035 0.000 0.905 381 D CB 0.013 40.804 40.800 -0.016 0.000 0.903 381 D HN 0.489 nan 8.370 nan 0.000 0.508 382 E N -0.824 119.321 120.200 -0.092 0.000 2.474 382 E HA 0.167 4.516 4.350 -0.001 0.000 0.195 382 E C 1.467 177.985 176.600 -0.137 0.000 1.039 382 E CA -0.048 56.291 56.400 -0.102 0.000 0.881 382 E CB 0.533 30.172 29.700 -0.101 0.000 0.970 382 E HN 0.342 nan 8.360 nan 0.000 0.486 383 I N 0.447 120.920 120.570 -0.161 0.000 3.039 383 I HA -0.088 4.081 4.170 -0.001 0.000 0.270 383 I C 1.880 177.958 176.117 -0.065 0.000 1.150 383 I CA 0.427 61.647 61.300 -0.134 0.000 1.448 383 I CB 0.183 38.072 38.000 -0.185 0.000 1.197 383 I HN -0.093 nan 8.210 nan 0.000 0.450 384 K N 0.907 121.275 120.400 -0.054 0.000 2.097 384 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 384 K C 1.842 178.428 176.600 -0.023 0.000 1.049 384 K CA 1.401 57.671 56.287 -0.028 0.000 0.933 384 K CB -0.314 32.172 32.500 -0.022 0.000 0.717 384 K HN 0.321 nan 8.250 nan 0.000 0.442 385 N N 0.699 119.381 118.700 -0.030 0.000 2.331 385 N HA -0.111 4.628 4.740 -0.001 0.000 0.180 385 N C 1.681 177.181 175.510 -0.018 0.000 1.019 385 N CA 0.772 53.809 53.050 -0.022 0.000 0.881 385 N CB 0.109 38.581 38.487 -0.025 0.000 0.972 385 N HN 0.166 nan 8.380 nan 0.000 0.435 386 A N 1.275 124.081 122.820 -0.022 0.000 1.929 386 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 386 A C 1.831 179.418 177.584 0.004 0.000 1.176 386 A CA 0.574 52.605 52.037 -0.010 0.000 0.628 386 A CB -0.433 18.556 19.000 -0.018 0.000 0.816 386 A HN 0.316 nan 8.150 nan 0.000 0.444 387 L N 0.051 121.277 121.223 0.005 0.000 2.682 387 L HA 0.086 4.426 4.340 -0.001 0.000 0.240 387 L C 0.543 177.418 176.870 0.008 0.000 1.178 387 L CA -0.059 54.789 54.840 0.013 0.000 0.970 387 L CB -0.617 41.450 42.059 0.015 0.000 1.179 387 L HN 0.221 nan 8.230 nan 0.000 0.435 388 K N 0.000 120.403 120.400 0.005 0.000 2.780 388 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 388 K CA 0.000 56.289 56.287 0.003 0.000 0.838 388 K CB 0.000 32.500 32.500 0.001 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543