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 2xqd_1_Z DATA FIRST_RESID 1 DATA SEQUENCE AKGEFIRTKP HVNVGTIGHV DHGKTTLTAA LTFVTAAENP NVEVKDYGDI DATA SEQUENCE DKAPEERARG ITINTAHVEY ETAKRHYSHV DCPGHADYIK NMITGAAQMD DATA SEQUENCE GAILVVSAAD GPMPQTREHI LLARQVGVPY IVVFMNKVDM VDDPELLDLV DATA SEQUENCE EMEVRDLLNQ YEFPGDEVPV IRGSALLALE QMHRNPKTRR GENEWVDKIW DATA SEQUENCE ELLDAIDEYI PTPVRDVDKP FLMPVEDVFT ITGRGTVATG RIERGKVKVG DATA SEQUENCE DEVEIVGLAP ETRKTVVTGV EMHRKTLQEG IAGDNVGVLL RGVSREEVER DATA SEQUENCE GQVLAKPGSI TPHTKFEASV YVLKKEEGGR HTGFFSGYRP QFYFRTTDVT DATA SEQUENCE GVVQLPPGVE MVMPGDNVTF TVELIKPVAL EEGLRFAIRE GGRTVGAGVV DATA SEQUENCE TKILE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 K N 0.118 120.523 120.400 0.009 0.000 2.556 2 K HA 0.461 4.781 4.320 -0.000 0.000 0.201 2 K C 0.778 177.393 176.600 0.024 0.000 1.423 2 K CA 0.875 57.169 56.287 0.012 0.000 1.010 2 K CB 0.953 33.456 32.500 0.004 0.000 1.409 2 K HN 1.879 nan 8.250 nan 0.000 0.538 3 G N 2.390 111.205 108.800 0.024 0.000 2.722 3 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 3 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 3 G C -1.191 173.740 174.900 0.052 0.000 1.282 3 G CA -0.493 44.628 45.100 0.034 0.000 0.817 3 G HN 0.294 nan 8.290 nan 0.000 0.605 4 E N 0.441 120.671 120.200 0.051 0.000 2.249 4 E HA 0.450 4.800 4.350 -0.000 0.000 0.280 4 E C -0.084 176.587 176.600 0.119 0.000 1.016 4 E CA -0.686 55.758 56.400 0.072 0.000 0.830 4 E CB 1.559 31.283 29.700 0.040 0.000 1.081 4 E HN 0.440 nan 8.360 nan 0.000 0.395 5 F N 2.827 122.766 119.950 -0.019 0.000 2.506 5 F HA 0.156 4.683 4.527 -0.000 0.000 0.371 5 F C -0.250 175.534 175.800 -0.026 0.000 1.078 5 F CA -0.531 57.456 58.000 -0.021 0.000 1.195 5 F CB 0.333 39.313 39.000 -0.033 0.000 1.099 5 F HN 0.353 nan 8.300 nan 0.000 0.548 6 I N 7.077 127.393 120.570 -0.423 0.000 2.276 6 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 6 I C -0.143 175.650 176.117 -0.541 0.000 1.109 6 I CA -0.287 60.805 61.300 -0.346 0.000 1.229 6 I CB 0.458 38.331 38.000 -0.212 0.000 1.452 6 I HN 0.435 nan 8.210 nan 0.000 0.497 7 R N 3.506 123.748 120.500 -0.430 0.000 2.413 7 R HA 0.168 4.508 4.340 -0.000 0.000 0.333 7 R C 0.570 176.750 176.300 -0.199 0.000 1.074 7 R CA 0.255 56.151 56.100 -0.340 0.000 0.982 7 R CB -0.294 29.950 30.300 -0.092 0.000 0.981 7 R HN 0.660 nan 8.270 nan 0.000 0.452 8 T N -0.049 114.387 114.554 -0.198 0.000 3.252 8 T HA 0.128 4.478 4.350 -0.000 0.000 0.233 8 T C 0.540 175.202 174.700 -0.064 0.000 0.975 8 T CA 0.000 62.036 62.100 -0.107 0.000 1.318 8 T CB 0.116 68.929 68.868 -0.093 0.000 1.014 8 T HN 0.268 nan 8.240 nan 0.000 0.418 9 K N 2.587 122.960 120.400 -0.045 0.000 2.117 9 K HA 0.442 4.762 4.320 -0.000 0.000 0.240 9 K C -2.296 174.296 176.600 -0.012 0.000 1.031 9 K CA -2.186 54.091 56.287 -0.016 0.000 0.909 9 K CB -0.221 32.282 32.500 0.005 0.000 1.097 9 K HN 0.345 nan 8.250 nan 0.000 0.492 10 P HA 0.137 nan 4.420 nan 0.000 0.282 10 P C -0.907 176.429 177.300 0.060 0.000 1.249 10 P CA -0.120 62.988 63.100 0.015 0.000 0.806 10 P CB 0.719 32.418 31.700 -0.002 0.000 0.984 11 H N 0.985 120.028 119.070 -0.045 0.000 2.489 11 H HA 0.476 5.032 4.556 -0.000 0.000 0.322 11 H C -1.204 174.134 175.328 0.018 0.000 1.091 11 H CA -0.884 55.155 56.048 -0.015 0.000 1.291 11 H CB 1.107 30.838 29.762 -0.052 0.000 1.436 11 H HN 0.085 nan 8.280 nan 0.000 0.480 12 V N 5.106 125.148 119.914 0.214 0.000 2.686 12 V HA 0.107 4.227 4.120 -0.000 0.000 0.306 12 V C -0.662 175.553 176.094 0.201 0.000 1.065 12 V CA -1.178 61.150 62.300 0.047 0.000 0.894 12 V CB 1.903 33.800 31.823 0.124 0.000 1.004 12 V HN 0.827 nan 8.190 nan 0.000 0.424 13 N N 2.828 121.544 118.700 0.027 0.000 2.419 13 N HA 0.475 5.215 4.740 -0.000 0.000 0.264 13 N C -0.708 174.908 175.510 0.176 0.000 1.031 13 N CA -0.109 53.028 53.050 0.145 0.000 0.951 13 N CB 2.174 40.698 38.487 0.061 0.000 1.101 13 N HN 0.469 nan 8.380 nan 0.000 0.488 14 V N 1.090 121.136 119.914 0.221 0.000 2.604 14 V HA 0.841 4.961 4.120 -0.000 0.000 0.305 14 V C 0.274 176.532 176.094 0.274 0.000 1.043 14 V CA -0.468 61.945 62.300 0.189 0.000 0.888 14 V CB 1.517 33.386 31.823 0.078 0.000 0.995 14 V HN 0.713 nan 8.190 nan 0.000 0.429 15 G N 2.723 111.642 108.800 0.199 0.000 2.552 15 G HA2 0.614 4.574 3.960 -0.000 0.000 0.324 15 G HA3 0.614 4.574 3.960 -0.000 0.000 0.324 15 G C -0.619 174.386 174.900 0.175 0.000 1.217 15 G CA -0.278 44.895 45.100 0.123 0.000 0.989 15 G HN 0.923 nan 8.290 nan 0.000 0.490 16 T N -0.281 114.308 114.554 0.060 0.000 2.906 16 T HA 0.541 4.891 4.350 -0.000 0.000 0.302 16 T C 0.114 174.851 174.700 0.061 0.000 1.002 16 T CA -0.681 61.501 62.100 0.137 0.000 0.988 16 T CB -0.088 68.908 68.868 0.213 0.000 0.972 16 T HN 0.645 nan 8.240 nan 0.000 0.447 17 I N 1.952 122.575 120.570 0.088 0.000 3.861 17 I HA 1.045 5.215 4.170 -0.000 0.000 0.262 17 I C 0.560 176.824 176.117 0.245 0.000 1.269 17 I CA -1.166 60.192 61.300 0.098 0.000 1.140 17 I CB 1.280 39.272 38.000 -0.013 0.000 1.424 17 I HN 0.939 nan 8.210 nan 0.000 0.527 18 G N -0.043 109.053 108.800 0.493 0.000 2.459 18 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.685 18 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.685 18 G C -0.852 174.110 174.900 0.103 0.000 1.303 18 G CA -0.249 45.032 45.100 0.302 0.000 0.907 18 G HN 1.238 nan 8.290 nan 0.000 0.632 19 H N -0.987 117.987 119.070 -0.160 0.000 2.411 19 H HA 0.384 4.940 4.556 -0.000 0.000 0.386 19 H C 1.585 176.678 175.328 -0.392 0.000 2.052 19 H CA 1.462 57.274 56.048 -0.393 0.000 1.421 19 H CB 0.488 29.935 29.762 -0.525 0.000 1.571 19 H HN 1.481 nan 8.280 nan 0.000 0.537 20 V N -0.421 119.064 119.914 -0.716 0.000 2.904 20 V HA 0.207 4.327 4.120 -0.000 0.000 0.305 20 V C 0.317 176.296 176.094 -0.190 0.000 1.067 20 V CA -0.055 61.990 62.300 -0.425 0.000 1.044 20 V CB 1.242 32.665 31.823 -0.667 0.000 1.050 20 V HN 1.076 nan 8.190 nan 0.000 0.475 21 D N 0.277 120.650 120.400 -0.045 0.000 3.070 21 D HA -0.227 4.413 4.640 -0.000 0.000 0.220 21 D C 0.644 177.065 176.300 0.203 0.000 1.176 21 D CA 2.033 56.077 54.000 0.074 0.000 0.924 21 D CB -1.772 39.076 40.800 0.080 0.000 1.124 21 D HN 1.004 nan 8.370 nan 0.000 0.411 22 H N -1.134 117.967 119.070 0.051 0.000 2.538 22 H HA 0.362 4.918 4.556 -0.000 0.000 0.286 22 H C 1.855 177.214 175.328 0.053 0.000 1.035 22 H CA 0.050 56.130 56.048 0.052 0.000 1.169 22 H CB 0.357 30.166 29.762 0.078 0.000 1.417 22 H HN 0.309 nan 8.280 nan 0.000 0.567 23 G N 1.555 110.430 108.800 0.125 0.000 2.176 23 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.253 23 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.253 23 G C 1.165 176.094 174.900 0.048 0.000 0.979 23 G CA 0.554 45.683 45.100 0.049 0.000 0.641 23 G HN 0.434 nan 8.290 nan 0.000 0.530 24 K N -0.073 120.383 120.400 0.094 0.000 2.049 24 K HA -0.232 4.088 4.320 -0.000 0.000 0.219 24 K C 2.581 179.224 176.600 0.071 0.000 1.056 24 K CA 2.640 58.984 56.287 0.095 0.000 0.946 24 K CB -0.382 32.183 32.500 0.108 0.000 0.723 24 K HN 0.479 nan 8.250 nan 0.000 0.453 25 T N 0.016 114.607 114.554 0.062 0.000 2.668 25 T HA -0.127 4.223 4.350 -0.000 0.000 0.262 25 T C 1.951 176.672 174.700 0.035 0.000 1.045 25 T CA 2.031 64.183 62.100 0.086 0.000 1.152 25 T CB -0.762 68.216 68.868 0.184 0.000 0.864 25 T HN 0.523 nan 8.240 nan 0.000 0.419 26 T N 2.689 117.169 114.554 -0.125 0.000 2.665 26 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 26 T C 1.935 176.596 174.700 -0.066 0.000 1.035 26 T CA 1.287 63.286 62.100 -0.168 0.000 1.151 26 T CB -0.868 67.810 68.868 -0.317 0.000 0.862 26 T HN 0.177 nan 8.240 nan 0.000 0.438 27 L N 1.748 122.923 121.223 -0.081 0.000 2.129 27 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 27 L C 2.330 179.132 176.870 -0.115 0.000 1.087 27 L CA 1.914 56.659 54.840 -0.158 0.000 0.757 27 L CB -1.438 40.479 42.059 -0.238 0.000 0.896 27 L HN 0.276 nan 8.230 nan 0.000 0.434 28 T N -0.052 114.521 114.554 0.031 0.000 2.668 28 T HA -0.086 4.264 4.350 -0.000 0.000 0.262 28 T C 1.928 176.692 174.700 0.107 0.000 1.045 28 T CA 1.445 63.645 62.100 0.167 0.000 1.152 28 T CB -0.663 68.372 68.868 0.277 0.000 0.864 28 T HN 0.525 nan 8.240 nan 0.000 0.419 29 A N 1.546 124.449 122.820 0.137 0.000 1.986 29 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 29 A C 2.561 180.290 177.584 0.241 0.000 1.171 29 A CA 2.067 54.222 52.037 0.197 0.000 0.640 29 A CB -1.128 18.064 19.000 0.321 0.000 0.811 29 A HN 0.528 nan 8.150 nan 0.000 0.451 30 A N 0.182 123.080 122.820 0.130 0.000 1.835 30 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 30 A C 2.070 179.609 177.584 -0.076 0.000 1.199 30 A CA 1.545 53.630 52.037 0.080 0.000 0.615 30 A CB -0.845 18.114 19.000 -0.068 0.000 0.838 30 A HN 0.523 nan 8.150 nan 0.000 0.444 31 L N -0.322 120.722 121.223 -0.299 0.000 2.197 31 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 31 L C 2.649 179.177 176.870 -0.570 0.000 1.095 31 L CA 1.762 56.221 54.840 -0.635 0.000 0.764 31 L CB -1.389 40.048 42.059 -1.037 0.000 0.897 31 L HN 0.411 nan 8.230 nan 0.000 0.436 32 T N -0.202 114.184 114.554 -0.280 0.000 2.701 32 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 32 T C 1.611 176.171 174.700 -0.233 0.000 1.040 32 T CA 1.412 63.374 62.100 -0.231 0.000 1.147 32 T CB -0.335 68.358 68.868 -0.293 0.000 0.865 32 T HN 0.117 nan 8.240 nan 0.000 0.426 33 F N 1.053 120.962 119.950 -0.068 0.000 2.113 33 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 33 F C 2.546 178.318 175.800 -0.046 0.000 1.103 33 F CA 0.442 58.425 58.000 -0.028 0.000 1.248 33 F CB -1.217 37.789 39.000 0.010 0.000 0.999 33 F HN -0.075 nan 8.300 nan 0.000 0.475 34 V N 0.306 120.260 119.914 0.066 0.000 2.214 34 V HA -0.367 3.753 4.120 -0.000 0.000 0.247 34 V C 2.614 178.665 176.094 -0.072 0.000 1.051 34 V CA 2.724 64.991 62.300 -0.055 0.000 1.003 34 V CB -1.411 30.201 31.823 -0.352 0.000 0.635 34 V HN 0.566 nan 8.190 nan 0.000 0.447 35 T N -1.447 112.919 114.554 -0.313 0.000 3.077 35 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 35 T C 1.592 176.304 174.700 0.020 0.000 1.146 35 T CA 1.301 63.279 62.100 -0.204 0.000 1.091 35 T CB -0.371 68.304 68.868 -0.320 0.000 0.892 35 T HN 0.515 nan 8.240 nan 0.000 0.533 36 A N 2.417 125.249 122.820 0.020 0.000 1.819 36 A HA 0.365 4.685 4.320 -0.000 0.000 0.215 36 A C 2.912 180.554 177.584 0.096 0.000 1.226 36 A CA 1.854 53.918 52.037 0.044 0.000 0.608 36 A CB -1.725 17.293 19.000 0.030 0.000 0.877 36 A HN 0.795 nan 8.150 nan 0.000 0.452 37 A N -0.781 122.114 122.820 0.125 0.000 1.894 37 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 37 A C 1.873 179.531 177.584 0.124 0.000 1.237 37 A CA 2.276 54.386 52.037 0.122 0.000 0.660 37 A CB -0.849 18.235 19.000 0.139 0.000 0.835 37 A HN 0.534 nan 8.150 nan 0.000 0.461 38 E N 0.463 120.776 120.200 0.188 0.000 2.527 38 E HA -0.052 4.298 4.350 -0.000 0.000 0.204 38 E C -0.745 175.939 176.600 0.139 0.000 1.132 38 E CA 0.373 56.873 56.400 0.168 0.000 0.905 38 E CB -0.647 29.210 29.700 0.262 0.000 0.875 38 E HN 0.602 nan 8.360 nan 0.000 0.548 39 N N -0.888 117.879 118.700 0.113 0.000 4.451 39 N HA 0.061 4.801 4.740 -0.000 0.000 0.195 39 N C -2.721 172.823 175.510 0.056 0.000 1.087 39 N CA -0.700 52.398 53.050 0.080 0.000 1.025 39 N CB 1.634 40.178 38.487 0.096 0.000 1.603 39 N HN -0.196 nan 8.380 nan 0.000 0.631 40 P HA 0.215 nan 4.420 nan 0.000 0.342 40 P C -0.784 176.526 177.300 0.017 0.000 1.397 40 P CA 0.328 63.442 63.100 0.024 0.000 0.838 40 P CB 0.226 31.936 31.700 0.016 0.000 2.030 41 N N -2.300 116.406 118.700 0.009 0.000 2.701 41 N HA -0.163 4.577 4.740 -0.000 0.000 0.252 41 N C 0.585 176.096 175.510 0.002 0.000 1.002 41 N CA 0.458 53.514 53.050 0.008 0.000 0.758 41 N CB -1.567 36.919 38.487 -0.001 0.000 0.937 41 N HN 0.134 nan 8.380 nan 0.000 0.538 42 V N -0.513 119.399 119.914 -0.004 0.000 3.137 42 V HA 0.077 4.197 4.120 -0.000 0.000 0.236 42 V C -0.178 175.893 176.094 -0.038 0.000 1.260 42 V CA 0.627 62.914 62.300 -0.020 0.000 1.244 42 V CB 0.214 32.031 31.823 -0.009 0.000 1.016 42 V HN 0.450 nan 8.190 nan 0.000 0.477 43 E N 0.906 121.085 120.200 -0.036 0.000 6.456 43 E HA -0.146 4.204 4.350 -0.000 0.000 0.224 43 E C -0.412 176.129 176.600 -0.098 0.000 1.370 43 E CA 0.318 56.690 56.400 -0.047 0.000 1.397 43 E CB -0.754 28.931 29.700 -0.025 0.000 0.962 43 E HN 0.337 nan 8.360 nan 0.000 0.301 44 V N 3.714 123.540 119.914 -0.146 0.000 2.655 44 V HA 0.003 4.123 4.120 -0.000 0.000 0.300 44 V C 0.680 176.609 176.094 -0.274 0.000 1.044 44 V CA 0.693 62.801 62.300 -0.320 0.000 1.095 44 V CB 0.919 32.519 31.823 -0.373 0.000 0.952 44 V HN 0.329 nan 8.190 nan 0.000 0.485 45 K N 3.409 123.589 120.400 -0.367 0.000 2.328 45 K HA 0.584 4.904 4.320 -0.000 0.000 0.246 45 K C -0.687 175.859 176.600 -0.090 0.000 0.955 45 K CA -0.765 55.436 56.287 -0.142 0.000 0.817 45 K CB 2.197 34.674 32.500 -0.038 0.000 1.208 45 K HN 0.683 nan 8.250 nan 0.000 0.432 46 D N -0.512 119.990 120.400 0.169 0.000 2.497 46 D HA 0.164 4.804 4.640 -0.000 0.000 0.243 46 D C 0.592 177.100 176.300 0.346 0.000 1.039 46 D CA -0.664 53.592 54.000 0.427 0.000 1.052 46 D CB 0.932 42.016 40.800 0.474 0.000 1.344 46 D HN 0.541 nan 8.370 nan 0.000 0.553 47 Y N 0.394 120.814 120.300 0.200 0.000 2.384 47 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 47 Y C 1.583 177.534 175.900 0.086 0.000 1.152 47 Y CA 1.533 59.698 58.100 0.108 0.000 1.258 47 Y CB 0.316 38.806 38.460 0.050 0.000 0.979 47 Y HN 0.451 nan 8.280 nan 0.000 0.549 48 G N 0.366 109.196 108.800 0.050 0.000 2.518 48 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.213 48 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.213 48 G C 0.896 175.787 174.900 -0.015 0.000 1.226 48 G CA 0.759 45.822 45.100 -0.063 0.000 0.822 48 G HN 0.527 nan 8.290 nan 0.000 0.546 49 D N 0.650 121.078 120.400 0.046 0.000 2.378 49 D HA -0.013 4.627 4.640 -0.000 0.000 0.227 49 D C 2.024 178.357 176.300 0.054 0.000 1.012 49 D CA -0.025 54.001 54.000 0.043 0.000 0.905 49 D CB -0.082 40.748 40.800 0.049 0.000 0.895 49 D HN 0.259 nan 8.370 nan 0.000 0.532 50 I N 0.753 121.371 120.570 0.080 0.000 2.439 50 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 50 I C 0.304 176.460 176.117 0.064 0.000 1.139 50 I CA 0.978 62.333 61.300 0.092 0.000 1.438 50 I CB -0.343 37.748 38.000 0.151 0.000 1.085 50 I HN -0.084 nan 8.210 nan 0.000 0.427 51 D N 0.510 120.934 120.400 0.039 0.000 3.018 51 D HA 0.091 4.731 4.640 -0.000 0.000 0.331 51 D C 1.224 177.514 176.300 -0.017 0.000 1.334 51 D CA -0.077 53.927 54.000 0.007 0.000 0.900 51 D CB 0.415 41.211 40.800 -0.008 0.000 1.059 51 D HN 0.143 nan 8.370 nan 0.000 0.498 52 K N -0.575 119.826 120.400 0.002 0.000 2.519 52 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 52 K C 0.766 177.363 176.600 -0.005 0.000 1.041 52 K CA 0.151 56.438 56.287 0.000 0.000 0.954 52 K CB -0.398 32.113 32.500 0.018 0.000 0.774 52 K HN 0.086 nan 8.250 nan 0.000 0.480 53 A N 2.485 125.298 122.820 -0.011 0.000 2.454 53 A HA 0.322 4.642 4.320 -0.000 0.000 0.260 53 A C -2.287 175.280 177.584 -0.028 0.000 1.106 53 A CA -1.505 50.520 52.037 -0.019 0.000 0.780 53 A CB -0.150 18.831 19.000 -0.032 0.000 1.044 53 A HN 0.071 nan 8.150 nan 0.000 0.498 54 P HA -0.028 nan 4.420 nan 0.000 0.269 54 P C 0.859 178.141 177.300 -0.029 0.000 1.205 54 P CA 0.972 64.058 63.100 -0.024 0.000 0.780 54 P CB 0.496 32.185 31.700 -0.018 0.000 0.858 55 E N 0.359 120.544 120.200 -0.025 0.000 4.182 55 E HA -0.429 3.921 4.350 -0.000 0.000 0.183 55 E C 1.306 177.892 176.600 -0.024 0.000 1.205 55 E CA 1.504 57.891 56.400 -0.022 0.000 2.410 55 E CB -1.770 27.915 29.700 -0.026 0.000 1.780 55 E HN 0.536 nan 8.360 nan 0.000 0.434 56 E N 0.837 121.015 120.200 -0.036 0.000 2.136 56 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 56 E C 2.175 178.754 176.600 -0.034 0.000 1.019 56 E CA 2.027 58.407 56.400 -0.033 0.000 0.819 56 E CB -0.036 29.637 29.700 -0.045 0.000 0.739 56 E HN 0.329 nan 8.360 nan 0.000 0.458 57 R N -0.669 119.802 120.500 -0.048 0.000 2.036 57 R HA 0.041 4.381 4.340 -0.000 0.000 0.216 57 R C 2.357 178.624 176.300 -0.055 0.000 1.241 57 R CA 0.951 57.006 56.100 -0.074 0.000 0.964 57 R CB -0.447 29.813 30.300 -0.067 0.000 0.828 57 R HN 0.127 nan 8.270 nan 0.000 0.468 58 A N 1.317 124.114 122.820 -0.037 0.000 1.954 58 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 58 A C 2.132 179.709 177.584 -0.012 0.000 1.199 58 A CA 2.179 54.202 52.037 -0.023 0.000 0.657 58 A CB -0.732 18.259 19.000 -0.016 0.000 0.823 58 A HN 0.428 nan 8.150 nan 0.000 0.463 59 R N -1.828 118.668 120.500 -0.006 0.000 2.193 59 R HA 0.182 4.521 4.340 -0.000 0.000 0.213 59 R C 1.537 177.853 176.300 0.027 0.000 1.055 59 R CA 1.377 57.483 56.100 0.010 0.000 0.995 59 R CB -0.098 30.209 30.300 0.012 0.000 0.893 59 R HN 0.711 nan 8.270 nan 0.000 0.459 60 G N 0.843 109.656 108.800 0.020 0.000 2.905 60 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.199 60 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.199 60 G C 0.398 175.354 174.900 0.094 0.000 1.370 60 G CA -0.019 45.112 45.100 0.052 0.000 0.966 60 G HN 0.318 nan 8.290 nan 0.000 0.522 61 I N 0.616 121.257 120.570 0.117 0.000 3.322 61 I HA 0.676 4.846 4.170 -0.000 0.000 0.296 61 I C 0.067 176.262 176.117 0.131 0.000 1.101 61 I CA -0.155 61.249 61.300 0.174 0.000 1.166 61 I CB 0.699 38.851 38.000 0.253 0.000 1.475 61 I HN 0.112 nan 8.210 nan 0.000 0.665 62 T N 2.761 117.417 114.554 0.170 0.000 2.749 62 T HA 0.508 4.858 4.350 -0.000 0.000 0.287 62 T C 0.755 175.490 174.700 0.058 0.000 0.970 62 T CA -0.216 61.949 62.100 0.109 0.000 0.980 62 T CB 1.428 70.376 68.868 0.134 0.000 0.924 62 T HN 0.484 nan 8.240 nan 0.000 0.456 63 I N 1.732 122.249 120.570 -0.090 0.000 4.139 63 I HA 0.179 4.349 4.170 -0.000 0.000 0.320 63 I C 0.281 176.221 176.117 -0.295 0.000 1.290 63 I CA 0.063 61.150 61.300 -0.355 0.000 1.253 63 I CB 0.437 38.158 38.000 -0.465 0.000 1.122 63 I HN 0.459 nan 8.210 nan 0.000 0.421 64 N N 1.335 119.949 118.700 -0.143 0.000 2.258 64 N HA 0.233 4.973 4.740 -0.000 0.000 0.299 64 N C -0.574 174.892 175.510 -0.073 0.000 1.047 64 N CA -0.262 52.728 53.050 -0.101 0.000 0.814 64 N CB 1.687 40.132 38.487 -0.070 0.000 1.413 64 N HN -0.075 nan 8.380 nan 0.000 0.478 65 T N -0.253 114.247 114.554 -0.090 0.000 2.866 65 T HA 0.295 4.645 4.350 -0.000 0.000 0.293 65 T C 1.066 175.628 174.700 -0.231 0.000 1.005 65 T CA -0.592 61.408 62.100 -0.166 0.000 1.162 65 T CB 0.487 69.229 68.868 -0.210 0.000 0.968 65 T HN 0.544 nan 8.240 nan 0.000 0.530 66 A N 2.721 125.410 122.820 -0.219 0.000 2.662 66 A HA 0.459 4.779 4.320 -0.000 0.000 0.234 66 A C 0.466 177.866 177.584 -0.308 0.000 1.851 66 A CA -0.256 51.694 52.037 -0.145 0.000 0.877 66 A CB 0.150 19.113 19.000 -0.062 0.000 1.697 66 A HN 0.998 nan 8.150 nan 0.000 0.700 67 H N -1.771 117.323 119.070 0.041 0.000 5.312 67 H HA 0.286 4.842 4.556 -0.000 0.000 0.786 67 H C -1.467 173.956 175.328 0.158 0.000 1.978 67 H CA -0.144 55.961 56.048 0.094 0.000 1.573 67 H CB -0.092 29.717 29.762 0.078 0.000 3.839 67 H HN 0.678 nan 8.280 nan 0.000 0.562 68 V N 0.302 120.348 119.914 0.220 0.000 2.769 68 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 68 V C 0.392 176.375 176.094 -0.186 0.000 1.058 68 V CA -0.926 61.424 62.300 0.083 0.000 0.952 68 V CB 3.011 34.923 31.823 0.147 0.000 1.019 68 V HN 0.630 nan 8.190 nan 0.000 0.445 69 E N 3.113 123.066 120.200 -0.411 0.000 2.145 69 E HA 0.559 4.909 4.350 -0.000 0.000 0.262 69 E C -1.971 174.427 176.600 -0.335 0.000 0.883 69 E CA -0.649 55.376 56.400 -0.624 0.000 0.748 69 E CB 1.674 30.804 29.700 -0.951 0.000 1.140 69 E HN 0.906 nan 8.360 nan 0.000 0.417 70 Y N 1.276 121.415 120.300 -0.268 0.000 2.513 70 Y HA 0.493 5.043 4.550 -0.000 0.000 0.340 70 Y C -0.914 174.851 175.900 -0.225 0.000 1.055 70 Y CA -1.309 56.662 58.100 -0.215 0.000 1.020 70 Y CB 0.647 39.014 38.460 -0.156 0.000 1.301 70 Y HN 0.549 nan 8.280 nan 0.000 0.453 71 E N 0.947 121.177 120.200 0.050 0.000 2.412 71 E HA 0.865 5.215 4.350 -0.000 0.000 0.255 71 E C -1.091 175.596 176.600 0.144 0.000 0.933 71 E CA -1.086 55.333 56.400 0.031 0.000 0.823 71 E CB 2.371 32.018 29.700 -0.089 0.000 1.352 71 E HN 0.814 nan 8.360 nan 0.000 0.406 72 T N -3.924 110.709 114.554 0.133 0.000 2.883 72 T HA 0.590 4.940 4.350 -0.000 0.000 0.301 72 T C 0.395 175.169 174.700 0.124 0.000 1.158 72 T CA -0.513 61.700 62.100 0.188 0.000 1.007 72 T CB 1.467 70.494 68.868 0.264 0.000 1.186 72 T HN 0.673 nan 8.240 nan 0.000 0.499 73 A N 0.510 123.408 122.820 0.131 0.000 2.277 73 A HA 0.118 4.438 4.320 -0.000 0.000 0.208 73 A C 1.709 179.332 177.584 0.065 0.000 1.202 73 A CA 0.845 52.929 52.037 0.078 0.000 0.762 73 A CB -0.733 18.306 19.000 0.066 0.000 0.770 73 A HN 0.838 nan 8.150 nan 0.000 0.487 74 K N -1.439 119.010 120.400 0.081 0.000 2.312 74 K HA 0.215 4.535 4.320 -0.000 0.000 0.206 74 K C 0.832 177.440 176.600 0.015 0.000 1.121 74 K CA 0.132 56.456 56.287 0.062 0.000 0.923 74 K CB 0.549 33.111 32.500 0.102 0.000 1.162 74 K HN 0.276 nan 8.250 nan 0.000 0.478 75 R N 1.165 121.648 120.500 -0.028 0.000 2.584 75 R HA 0.120 4.460 4.340 -0.000 0.000 0.276 75 R C -1.742 174.361 176.300 -0.328 0.000 1.046 75 R CA -0.546 55.439 56.100 -0.190 0.000 0.906 75 R CB 1.400 31.514 30.300 -0.309 0.000 1.215 75 R HN 0.113 nan 8.270 nan 0.000 0.449 76 H N 4.187 123.074 119.070 -0.305 0.000 2.690 76 H HA 0.217 4.773 4.556 -0.000 0.000 0.314 76 H C -1.358 173.810 175.328 -0.267 0.000 1.069 76 H CA 0.455 56.376 56.048 -0.213 0.000 1.436 76 H CB 0.320 30.026 29.762 -0.094 0.000 1.462 76 H HN 0.444 nan 8.280 nan 0.000 0.511 77 Y N 1.747 122.006 120.300 -0.068 0.000 2.509 77 Y HA 0.286 4.836 4.550 -0.000 0.000 0.341 77 Y C 0.330 176.120 175.900 -0.184 0.000 1.038 77 Y CA -0.777 57.317 58.100 -0.009 0.000 1.089 77 Y CB 1.967 40.313 38.460 -0.191 0.000 1.241 77 Y HN 0.488 nan 8.280 nan 0.000 0.468 78 S N 1.087 116.979 115.700 0.321 0.000 2.707 78 S HA 0.203 4.673 4.470 -0.000 0.000 0.312 78 S C -1.450 173.278 174.600 0.213 0.000 1.116 78 S CA -0.554 57.822 58.200 0.293 0.000 1.078 78 S CB -0.068 63.580 63.200 0.748 0.000 0.997 78 S HN 0.731 nan 8.310 nan 0.000 0.477 79 H N 4.544 123.556 119.070 -0.097 0.000 2.690 79 H HA 0.403 4.959 4.556 -0.000 0.000 0.289 79 H C -0.798 174.581 175.328 0.085 0.000 1.089 79 H CA -0.524 55.508 56.048 -0.027 0.000 1.299 79 H CB 0.533 30.260 29.762 -0.059 0.000 1.405 79 H HN 0.296 nan 8.280 nan 0.000 0.463 80 V N 5.788 125.675 119.914 -0.046 0.000 2.389 80 V HA -0.059 4.061 4.120 -0.000 0.000 0.264 80 V C 0.251 176.111 176.094 -0.390 0.000 1.049 80 V CA -0.298 61.893 62.300 -0.182 0.000 0.932 80 V CB 0.898 32.709 31.823 -0.019 0.000 1.011 80 V HN 0.763 nan 8.190 nan 0.000 0.475 81 D N 4.872 125.022 120.400 -0.417 0.000 2.456 81 D HA 0.249 4.889 4.640 -0.000 0.000 0.219 81 D C 0.202 176.398 176.300 -0.173 0.000 1.126 81 D CA -0.207 53.598 54.000 -0.326 0.000 0.890 81 D CB 0.434 41.088 40.800 -0.243 0.000 1.025 81 D HN 0.521 nan 8.370 nan 0.000 0.511 82 C N 5.042 124.266 119.300 -0.126 0.000 2.705 82 C HA 0.434 4.894 4.460 -0.000 0.000 0.382 82 C C -1.733 173.264 174.990 0.011 0.000 1.322 82 C CA -0.962 58.014 59.018 -0.070 0.000 2.290 82 C CB 0.518 28.196 27.740 -0.104 0.000 2.650 82 C HN 0.599 nan 8.230 nan 0.000 0.695 83 P HA 0.347 nan 4.420 nan 0.000 0.287 83 P C -0.113 177.337 177.300 0.251 0.000 1.279 83 P CA 0.037 63.245 63.100 0.180 0.000 0.867 83 P CB 1.407 33.245 31.700 0.230 0.000 1.127 84 G N 0.860 109.810 108.800 0.250 0.000 3.152 84 G HA2 0.160 4.120 3.960 -0.000 0.000 0.157 84 G HA3 0.160 4.120 3.960 -0.000 0.000 0.157 84 G C -0.252 174.692 174.900 0.074 0.000 1.786 84 G CA 0.197 45.360 45.100 0.104 0.000 1.055 84 G HN 0.687 nan 8.290 nan 0.000 0.528 85 H N -1.655 117.265 119.070 -0.250 0.000 1.471 85 H HA -0.032 4.524 4.556 -0.000 0.000 0.100 85 H C 0.812 176.001 175.328 -0.231 0.000 2.152 85 H CA 1.189 57.055 56.048 -0.303 0.000 1.890 85 H CB -0.994 28.524 29.762 -0.406 0.000 2.243 85 H HN 0.861 nan 8.280 nan 0.000 0.956 86 A N -0.937 121.836 122.820 -0.078 0.000 3.540 86 A HA 0.594 4.914 4.320 -0.000 0.000 0.180 86 A C 0.831 178.326 177.584 -0.148 0.000 1.231 86 A CA 0.487 52.484 52.037 -0.066 0.000 0.873 86 A CB 0.263 19.226 19.000 -0.062 0.000 1.548 86 A HN 0.893 nan 8.150 nan 0.000 0.570 87 D N -2.292 118.050 120.400 -0.096 0.000 4.241 87 D HA -0.287 4.353 4.640 -0.000 0.000 0.223 87 D C 0.705 177.074 176.300 0.114 0.000 1.238 87 D CA 2.909 56.858 54.000 -0.086 0.000 2.331 87 D CB -1.209 39.386 40.800 -0.343 0.000 1.209 87 D HN 0.486 nan 8.370 nan 0.000 0.407 88 Y N 0.692 121.011 120.300 0.032 0.000 2.529 88 Y HA 0.319 4.869 4.550 -0.000 0.000 0.290 88 Y C 2.069 178.001 175.900 0.053 0.000 1.177 88 Y CA -0.003 58.115 58.100 0.030 0.000 1.305 88 Y CB -0.805 37.667 38.460 0.019 0.000 1.047 88 Y HN 0.364 nan 8.280 nan 0.000 0.522 89 I N 0.496 121.181 120.570 0.193 0.000 2.381 89 I HA -0.380 3.790 4.170 -0.000 0.000 0.255 89 I C 2.255 178.453 176.117 0.135 0.000 1.140 89 I CA 1.702 63.090 61.300 0.148 0.000 1.404 89 I CB -0.085 37.983 38.000 0.113 0.000 1.075 89 I HN 0.144 nan 8.210 nan 0.000 0.433 90 K N 0.578 121.070 120.400 0.153 0.000 2.504 90 K HA -0.107 4.213 4.320 -0.000 0.000 0.195 90 K C 1.111 177.780 176.600 0.115 0.000 1.036 90 K CA 0.913 57.292 56.287 0.154 0.000 0.984 90 K CB 0.025 32.605 32.500 0.133 0.000 0.788 90 K HN 0.512 nan 8.250 nan 0.000 0.488 91 N N 0.082 118.843 118.700 0.102 0.000 2.294 91 N HA -0.012 4.728 4.740 -0.000 0.000 0.186 91 N C 1.546 177.077 175.510 0.035 0.000 1.107 91 N CA 0.455 53.538 53.050 0.056 0.000 0.884 91 N CB 0.333 38.835 38.487 0.025 0.000 1.030 91 N HN 0.305 nan 8.380 nan 0.000 0.482 92 M N -0.700 118.924 119.600 0.040 0.000 2.325 92 M HA 0.265 4.745 4.480 -0.000 0.000 0.265 92 M C 1.729 178.016 176.300 -0.023 0.000 1.094 92 M CA 1.214 56.495 55.300 -0.031 0.000 1.161 92 M CB -0.485 32.052 32.600 -0.105 0.000 1.358 92 M HN -0.182 nan 8.290 nan 0.000 0.446 93 I N 1.034 121.617 120.570 0.021 0.000 2.335 93 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 93 I C 1.638 177.802 176.117 0.078 0.000 1.129 93 I CA 1.630 62.957 61.300 0.046 0.000 1.402 93 I CB -0.699 37.359 38.000 0.096 0.000 1.069 93 I HN 0.500 nan 8.210 nan 0.000 0.424 94 T N -0.222 114.381 114.554 0.081 0.000 2.978 94 T HA 0.012 4.362 4.350 -0.000 0.000 0.262 94 T C 1.866 176.606 174.700 0.067 0.000 1.063 94 T CA 1.046 63.196 62.100 0.084 0.000 1.140 94 T CB -0.249 68.665 68.868 0.076 0.000 0.886 94 T HN 0.528 nan 8.240 nan 0.000 0.470 95 G N 1.163 109.984 108.800 0.034 0.000 2.403 95 G HA2 0.084 4.044 3.960 -0.000 0.000 0.216 95 G HA3 0.084 4.044 3.960 -0.000 0.000 0.216 95 G C 1.794 176.711 174.900 0.028 0.000 1.154 95 G CA 0.691 45.800 45.100 0.016 0.000 0.784 95 G HN 0.537 nan 8.290 nan 0.000 0.538 96 A N 1.298 124.126 122.820 0.013 0.000 1.930 96 A HA 0.358 4.678 4.320 -0.000 0.000 0.217 96 A C 2.624 180.238 177.584 0.049 0.000 1.175 96 A CA 1.802 53.852 52.037 0.022 0.000 0.627 96 A CB -0.695 18.303 19.000 -0.004 0.000 0.815 96 A HN 0.822 nan 8.150 nan 0.000 0.443 97 A N -1.078 121.777 122.820 0.058 0.000 2.292 97 A HA -0.022 4.298 4.320 -0.000 0.000 0.209 97 A C 1.691 179.313 177.584 0.062 0.000 1.209 97 A CA 1.420 53.498 52.037 0.067 0.000 0.746 97 A CB -0.366 18.686 19.000 0.086 0.000 0.764 97 A HN 0.750 nan 8.150 nan 0.000 0.492 98 Q N -1.010 118.828 119.800 0.065 0.000 2.160 98 Q HA 0.312 4.652 4.340 -0.000 0.000 0.166 98 Q C 0.553 176.589 176.000 0.060 0.000 0.592 98 Q CA -0.241 55.599 55.803 0.063 0.000 0.711 98 Q CB -0.473 28.318 28.738 0.088 0.000 1.157 98 Q HN 0.703 nan 8.270 nan 0.000 0.463 99 M N 2.401 122.047 119.600 0.077 0.000 2.133 99 M HA -0.195 4.285 4.480 -0.000 0.000 0.507 99 M C -0.874 175.471 176.300 0.074 0.000 1.192 99 M CA 0.464 55.815 55.300 0.086 0.000 0.608 99 M CB -0.009 32.649 32.600 0.096 0.000 1.914 99 M HN 0.267 nan 8.290 nan 0.000 0.572 100 D N 3.374 123.811 120.400 0.062 0.000 2.123 100 D HA 0.098 4.738 4.640 -0.000 0.000 0.200 100 D C 1.108 177.451 176.300 0.072 0.000 0.976 100 D CA 1.749 55.774 54.000 0.042 0.000 0.831 100 D CB 0.060 40.863 40.800 0.006 0.000 0.974 100 D HN 0.833 nan 8.370 nan 0.000 0.469 101 G N -0.670 108.187 108.800 0.096 0.000 2.524 101 G HA2 0.581 4.541 3.960 -0.000 0.000 0.310 101 G HA3 0.581 4.541 3.960 -0.000 0.000 0.310 101 G C -1.388 173.601 174.900 0.148 0.000 1.279 101 G CA -0.408 44.772 45.100 0.133 0.000 0.974 101 G HN 0.174 nan 8.290 nan 0.000 0.484 102 A N 1.861 124.788 122.820 0.177 0.000 2.258 102 A HA 0.636 4.956 4.320 -0.000 0.000 0.316 102 A C 0.102 177.782 177.584 0.160 0.000 1.279 102 A CA -0.621 51.510 52.037 0.158 0.000 0.876 102 A CB 0.317 19.405 19.000 0.148 0.000 1.170 102 A HN 0.648 nan 8.150 nan 0.000 0.520 103 I N 4.160 124.819 120.570 0.148 0.000 2.270 103 I HA 0.024 4.194 4.170 -0.000 0.000 0.300 103 I C 0.232 176.438 176.117 0.149 0.000 1.186 103 I CA -0.377 61.003 61.300 0.133 0.000 1.431 103 I CB -0.166 37.886 38.000 0.086 0.000 1.485 103 I HN 0.567 nan 8.210 nan 0.000 0.650 104 L N 7.677 128.992 121.223 0.153 0.000 2.499 104 L HA 0.129 4.469 4.340 -0.000 0.000 0.281 104 L C -0.129 176.852 176.870 0.186 0.000 1.234 104 L CA 0.682 55.613 54.840 0.152 0.000 0.839 104 L CB 0.786 42.915 42.059 0.117 0.000 1.104 104 L HN 0.234 nan 8.230 nan 0.000 0.500 105 V N 5.110 125.143 119.914 0.199 0.000 2.567 105 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 105 V C -0.374 175.858 176.094 0.229 0.000 1.047 105 V CA -0.677 61.766 62.300 0.238 0.000 0.880 105 V CB 1.619 33.590 31.823 0.246 0.000 1.009 105 V HN 0.613 nan 8.190 nan 0.000 0.429 106 V N 2.629 122.631 119.914 0.146 0.000 3.019 106 V HA 0.741 4.861 4.120 -0.000 0.000 0.317 106 V C 0.088 176.086 176.094 -0.160 0.000 1.094 106 V CA -0.618 61.720 62.300 0.064 0.000 1.000 106 V CB 2.387 34.220 31.823 0.017 0.000 1.060 106 V HN 0.871 nan 8.190 nan 0.000 0.443 107 S N 1.206 116.607 115.700 -0.499 0.000 2.498 107 S HA 0.604 5.074 4.470 -0.000 0.000 0.317 107 S C 0.984 175.385 174.600 -0.333 0.000 1.090 107 S CA 0.086 57.951 58.200 -0.558 0.000 1.089 107 S CB 1.529 64.085 63.200 -1.073 0.000 0.997 107 S HN 1.174 nan 8.310 nan 0.000 0.470 108 A N 5.184 127.872 122.820 -0.221 0.000 1.915 108 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 108 A C 2.367 179.873 177.584 -0.131 0.000 1.198 108 A CA 2.430 54.376 52.037 -0.151 0.000 0.647 108 A CB -1.549 17.377 19.000 -0.123 0.000 0.825 108 A HN 1.473 nan 8.150 nan 0.000 0.456 109 A N -1.424 121.315 122.820 -0.136 0.000 1.933 109 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 109 A C 1.960 179.489 177.584 -0.092 0.000 1.175 109 A CA 1.976 53.954 52.037 -0.098 0.000 0.628 109 A CB -0.371 18.579 19.000 -0.083 0.000 0.814 109 A HN 0.510 nan 8.150 nan 0.000 0.444 110 D N -1.828 118.495 120.400 -0.128 0.000 2.338 110 D HA 0.329 4.969 4.640 -0.000 0.000 0.224 110 D C 1.181 177.430 176.300 -0.084 0.000 0.967 110 D CA 1.535 55.487 54.000 -0.080 0.000 0.896 110 D CB 0.370 41.180 40.800 0.017 0.000 1.028 110 D HN 0.600 nan 8.370 nan 0.000 0.493 111 G N 1.268 109.996 108.800 -0.120 0.000 2.756 111 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.678 111 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.678 111 G C -2.542 172.336 174.900 -0.037 0.000 1.349 111 G CA -0.612 44.440 45.100 -0.081 0.000 0.847 111 G HN 0.000 nan 8.290 nan 0.000 0.548 112 P HA 0.199 nan 4.420 nan 0.000 0.258 112 P C 0.009 177.283 177.300 -0.043 0.000 1.187 112 P CA 0.467 63.560 63.100 -0.011 0.000 0.767 112 P CB 0.415 32.100 31.700 -0.025 0.000 0.770 113 M N 5.476 125.033 119.600 -0.071 0.000 2.706 113 M HA 0.294 4.774 4.480 -0.000 0.000 0.304 113 M C -1.359 174.903 176.300 -0.064 0.000 1.217 113 M CA -2.708 52.472 55.300 -0.200 0.000 0.922 113 M CB 0.501 32.657 32.600 -0.739 0.000 1.637 113 M HN 0.002 nan 8.290 nan 0.000 0.492 114 P HA -0.213 nan 4.420 nan 0.000 0.218 114 P C 1.159 178.489 177.300 0.050 0.000 1.152 114 P CA 1.585 64.704 63.100 0.032 0.000 0.857 114 P CB 0.199 31.924 31.700 0.041 0.000 0.787 115 Q N -1.829 118.052 119.800 0.136 0.000 2.212 115 Q HA -0.008 4.332 4.340 -0.000 0.000 0.199 115 Q C 2.126 178.002 176.000 -0.207 0.000 0.950 115 Q CA 1.293 57.010 55.803 -0.144 0.000 0.863 115 Q CB -1.428 27.027 28.738 -0.471 0.000 0.944 115 Q HN 0.260 nan 8.270 nan 0.000 0.465 116 T N 1.354 115.901 114.554 -0.011 0.000 2.759 116 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 116 T C 1.796 176.521 174.700 0.042 0.000 1.042 116 T CA 1.521 63.631 62.100 0.017 0.000 1.140 116 T CB -0.019 68.885 68.868 0.060 0.000 0.864 116 T HN 0.267 nan 8.240 nan 0.000 0.455 117 R N 0.955 121.483 120.500 0.047 0.000 2.107 117 R HA -0.085 4.255 4.340 -0.000 0.000 0.223 117 R C 2.407 178.794 176.300 0.145 0.000 1.138 117 R CA 1.641 57.806 56.100 0.110 0.000 0.900 117 R CB -0.264 30.099 30.300 0.105 0.000 0.814 117 R HN 0.385 nan 8.270 nan 0.000 0.437 118 E N -0.378 119.877 120.200 0.091 0.000 2.136 118 E HA -0.326 4.024 4.350 -0.000 0.000 0.208 118 E C 2.023 178.706 176.600 0.139 0.000 1.035 118 E CA 2.123 58.569 56.400 0.078 0.000 0.838 118 E CB -0.445 29.282 29.700 0.045 0.000 0.748 118 E HN 0.595 nan 8.360 nan 0.000 0.459 119 H N 0.082 119.165 119.070 0.022 0.000 2.289 119 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 119 H C 2.448 177.779 175.328 0.004 0.000 1.091 119 H CA 1.210 57.266 56.048 0.013 0.000 1.274 119 H CB -0.103 29.672 29.762 0.022 0.000 1.364 119 H HN 0.140 nan 8.280 nan 0.000 0.490 120 I N 0.375 121.034 120.570 0.148 0.000 2.194 120 I HA -0.285 3.884 4.170 -0.000 0.000 0.246 120 I C 2.542 178.675 176.117 0.027 0.000 1.093 120 I CA 0.774 62.081 61.300 0.011 0.000 1.355 120 I CB -0.138 37.864 38.000 0.004 0.000 1.046 120 I HN 0.216 nan 8.210 nan 0.000 0.413 121 L N 0.742 121.992 121.223 0.045 0.000 2.042 121 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 121 L C 2.242 179.051 176.870 -0.101 0.000 1.076 121 L CA 1.846 56.557 54.840 -0.215 0.000 0.749 121 L CB -0.584 41.302 42.059 -0.288 0.000 0.893 121 L HN 0.150 nan 8.230 nan 0.000 0.432 122 L N -0.680 120.527 121.223 -0.026 0.000 2.056 122 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 122 L C 2.673 179.556 176.870 0.022 0.000 1.078 122 L CA 1.112 55.935 54.840 -0.028 0.000 0.749 122 L CB -0.932 41.115 42.059 -0.020 0.000 0.901 122 L HN 0.381 nan 8.230 nan 0.000 0.433 123 A N 0.206 123.069 122.820 0.071 0.000 1.978 123 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 123 A C 2.316 180.084 177.584 0.306 0.000 1.170 123 A CA 1.857 53.992 52.037 0.164 0.000 0.636 123 A CB -0.474 18.622 19.000 0.160 0.000 0.810 123 A HN 0.299 nan 8.150 nan 0.000 0.448 124 R N -0.907 119.808 120.500 0.359 0.000 2.276 124 R HA 0.049 4.389 4.340 -0.000 0.000 0.203 124 R C 1.477 177.839 176.300 0.103 0.000 1.017 124 R CA 1.171 57.492 56.100 0.368 0.000 1.010 124 R CB -0.091 30.494 30.300 0.474 0.000 0.900 124 R HN 0.465 nan 8.270 nan 0.000 0.469 125 Q N -1.375 118.452 119.800 0.045 0.000 2.245 125 Q HA 0.187 4.527 4.340 -0.000 0.000 0.236 125 Q C 1.416 177.407 176.000 -0.015 0.000 0.842 125 Q CA 0.312 56.105 55.803 -0.017 0.000 0.945 125 Q CB 1.056 29.752 28.738 -0.070 0.000 1.122 125 Q HN 0.182 nan 8.270 nan 0.000 0.506 126 V N -0.461 119.463 119.914 0.016 0.000 2.426 126 V HA 0.132 4.252 4.120 -0.000 0.000 0.242 126 V C 1.119 177.236 176.094 0.038 0.000 1.036 126 V CA 1.611 63.925 62.300 0.024 0.000 1.044 126 V CB 0.066 31.910 31.823 0.036 0.000 0.688 126 V HN 0.479 nan 8.190 nan 0.000 0.462 127 G N 0.204 109.038 108.800 0.055 0.000 2.468 127 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.143 127 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.143 127 G C -0.280 174.664 174.900 0.074 0.000 1.065 127 G CA -0.203 44.924 45.100 0.046 0.000 0.776 127 G HN 0.337 nan 8.290 nan 0.000 0.486 128 V N 2.374 122.361 119.914 0.122 0.000 2.184 128 V HA 0.321 4.441 4.120 -0.000 0.000 0.262 128 V C -1.288 174.925 176.094 0.199 0.000 1.209 128 V CA -1.378 61.017 62.300 0.158 0.000 1.070 128 V CB 0.837 32.770 31.823 0.184 0.000 1.244 128 V HN 0.430 nan 8.190 nan 0.000 0.477 129 P HA 0.199 nan 4.420 nan 0.000 0.266 129 P C -0.942 176.631 177.300 0.455 0.000 1.215 129 P CA 0.382 63.599 63.100 0.196 0.000 0.763 129 P CB 0.144 31.972 31.700 0.214 0.000 0.806 130 Y N -0.136 120.200 120.300 0.060 0.000 2.614 130 Y HA -0.127 4.423 4.550 -0.000 0.000 0.021 130 Y C -0.125 175.920 175.900 0.242 0.000 1.840 130 Y CA -0.048 58.108 58.100 0.093 0.000 1.348 130 Y CB -1.461 36.944 38.460 -0.091 0.000 2.003 130 Y HN 0.348 nan 8.280 nan 0.000 0.267 131 I N 3.307 124.156 120.570 0.464 0.000 2.730 131 I HA 0.744 4.914 4.170 -0.000 0.000 0.298 131 I C -0.956 175.373 176.117 0.353 0.000 1.089 131 I CA -1.368 60.146 61.300 0.357 0.000 1.041 131 I CB 2.259 40.418 38.000 0.266 0.000 1.235 131 I HN 0.318 nan 8.210 nan 0.000 0.423 132 V N 5.669 125.738 119.914 0.258 0.000 2.638 132 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 132 V C -0.236 175.963 176.094 0.176 0.000 1.052 132 V CA -0.604 61.830 62.300 0.224 0.000 0.885 132 V CB 2.343 34.292 31.823 0.211 0.000 0.999 132 V HN 0.368 nan 8.190 nan 0.000 0.424 133 V N 4.404 124.407 119.914 0.149 0.000 2.837 133 V HA 0.556 4.676 4.120 -0.000 0.000 0.310 133 V C -0.726 175.494 176.094 0.209 0.000 1.059 133 V CA -0.528 61.858 62.300 0.142 0.000 1.004 133 V CB 1.745 33.614 31.823 0.075 0.000 1.045 133 V HN 0.746 nan 8.190 nan 0.000 0.465 134 F N 3.401 123.372 119.950 0.034 0.000 3.164 134 F HA 0.497 5.024 4.527 -0.000 0.000 0.375 134 F C -0.352 175.455 175.800 0.011 0.000 1.257 134 F CA -0.577 57.438 58.000 0.024 0.000 1.171 134 F CB 1.177 40.191 39.000 0.024 0.000 1.588 134 F HN 0.443 nan 8.300 nan 0.000 0.604 135 M N 4.949 124.305 119.600 -0.406 0.000 2.268 135 M HA 0.140 4.620 4.480 -0.000 0.000 0.349 135 M C -0.676 175.292 176.300 -0.553 0.000 1.485 135 M CA 0.589 55.683 55.300 -0.342 0.000 1.094 135 M CB 0.165 32.611 32.600 -0.256 0.000 1.843 135 M HN 0.715 nan 8.290 nan 0.000 0.460 136 N N 2.585 121.127 118.700 -0.263 0.000 2.381 136 N HA 0.444 5.184 4.740 -0.000 0.000 0.294 136 N C -1.081 174.340 175.510 -0.148 0.000 1.216 136 N CA -0.302 52.660 53.050 -0.146 0.000 0.803 136 N CB 1.176 39.750 38.487 0.144 0.000 1.372 136 N HN 0.559 nan 8.380 nan 0.000 0.500 137 K N -0.120 120.205 120.400 -0.125 0.000 3.365 137 K HA -0.103 4.217 4.320 -0.000 0.000 0.291 137 K C 0.475 177.000 176.600 -0.125 0.000 1.295 137 K CA 0.723 56.931 56.287 -0.131 0.000 0.851 137 K CB -2.407 30.010 32.500 -0.137 0.000 1.406 137 K HN 0.343 nan 8.250 nan 0.000 0.506 138 V N 0.288 120.128 119.914 -0.122 0.000 2.591 138 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 138 V C 1.766 177.845 176.094 -0.025 0.000 1.053 138 V CA 1.794 64.055 62.300 -0.065 0.000 1.068 138 V CB -0.429 31.381 31.823 -0.023 0.000 0.689 138 V HN 0.387 nan 8.190 nan 0.000 0.462 139 D N 0.161 120.507 120.400 -0.090 0.000 2.413 139 D HA -0.074 4.566 4.640 -0.000 0.000 0.262 139 D C 0.417 176.687 176.300 -0.049 0.000 1.254 139 D CA 0.429 54.385 54.000 -0.074 0.000 0.942 139 D CB -0.246 40.345 40.800 -0.349 0.000 0.937 139 D HN 0.289 nan 8.370 nan 0.000 0.508 140 M N 0.963 120.541 119.600 -0.036 0.000 2.508 140 M HA 0.182 4.662 4.480 -0.000 0.000 0.327 140 M C 0.405 176.697 176.300 -0.014 0.000 1.160 140 M CA -1.391 53.889 55.300 -0.033 0.000 0.980 140 M CB 1.909 34.479 32.600 -0.051 0.000 1.693 140 M HN -0.013 nan 8.290 nan 0.000 0.452 141 V N 1.870 121.777 119.914 -0.011 0.000 3.281 141 V HA -0.200 3.920 4.120 -0.000 0.000 0.261 141 V C -0.052 176.042 176.094 -0.001 0.000 1.731 141 V CA 0.399 62.696 62.300 -0.006 0.000 1.636 141 V CB -0.636 31.180 31.823 -0.012 0.000 0.835 141 V HN 0.907 nan 8.190 nan 0.000 0.398 142 D N 5.581 125.984 120.400 0.006 0.000 2.518 142 D HA 0.014 4.654 4.640 -0.000 0.000 0.270 142 D C 0.228 176.526 176.300 -0.002 0.000 1.338 142 D CA 0.953 54.957 54.000 0.007 0.000 0.983 142 D CB 0.165 40.969 40.800 0.007 0.000 1.126 142 D HN 0.810 nan 8.370 nan 0.000 0.543 143 D N 4.021 124.418 120.400 -0.005 0.000 2.638 143 D HA 0.100 4.740 4.640 -0.000 0.000 0.245 143 D C -1.360 174.932 176.300 -0.013 0.000 1.176 143 D CA -1.486 52.506 54.000 -0.013 0.000 0.996 143 D CB 1.089 41.877 40.800 -0.020 0.000 1.012 143 D HN 0.104 nan 8.370 nan 0.000 0.515 144 P HA -0.228 nan 4.420 nan 0.000 0.225 144 P C 1.014 178.305 177.300 -0.015 0.000 1.154 144 P CA 1.445 64.538 63.100 -0.012 0.000 0.933 144 P CB 0.403 32.096 31.700 -0.011 0.000 0.790 145 E N -2.048 118.142 120.200 -0.017 0.000 2.810 145 E HA 0.050 4.400 4.350 -0.000 0.000 0.214 145 E C 1.108 177.693 176.600 -0.024 0.000 0.980 145 E CA -0.153 56.236 56.400 -0.020 0.000 1.159 145 E CB -0.111 29.578 29.700 -0.018 0.000 1.047 145 E HN 0.053 nan 8.360 nan 0.000 0.484 146 L N 1.190 122.398 121.223 -0.025 0.000 2.102 146 L HA 0.053 4.393 4.340 -0.000 0.000 0.202 146 L C 2.413 179.261 176.870 -0.038 0.000 1.076 146 L CA 1.374 56.196 54.840 -0.030 0.000 0.761 146 L CB -0.484 41.557 42.059 -0.030 0.000 0.921 146 L HN 0.370 nan 8.230 nan 0.000 0.444 147 L N -3.268 117.932 121.223 -0.039 0.000 2.447 147 L HA -0.118 4.222 4.340 -0.000 0.000 0.225 147 L C 1.523 178.364 176.870 -0.049 0.000 1.148 147 L CA 1.402 56.212 54.840 -0.050 0.000 0.808 147 L CB -0.987 41.042 42.059 -0.050 0.000 0.928 147 L HN 0.255 nan 8.230 nan 0.000 0.448 148 D N 0.802 121.178 120.400 -0.039 0.000 2.162 148 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 148 D C 2.177 178.455 176.300 -0.036 0.000 0.967 148 D CA 1.066 55.044 54.000 -0.036 0.000 0.840 148 D CB 0.195 40.978 40.800 -0.029 0.000 0.972 148 D HN 0.364 nan 8.370 nan 0.000 0.482 149 L N 1.101 122.302 121.223 -0.036 0.000 2.191 149 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 149 L C 2.162 179.007 176.870 -0.041 0.000 1.103 149 L CA 1.077 55.895 54.840 -0.036 0.000 0.769 149 L CB -0.283 41.756 42.059 -0.034 0.000 0.908 149 L HN -0.184 nan 8.230 nan 0.000 0.438 150 V N -0.371 119.514 119.914 -0.048 0.000 2.261 150 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 150 V C 2.466 178.531 176.094 -0.048 0.000 1.047 150 V CA 2.025 64.293 62.300 -0.054 0.000 1.015 150 V CB -0.614 31.168 31.823 -0.069 0.000 0.642 150 V HN 0.544 nan 8.190 nan 0.000 0.446 151 E N -0.957 119.215 120.200 -0.047 0.000 2.401 151 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 151 E C 2.065 178.644 176.600 -0.035 0.000 1.023 151 E CA 0.694 57.070 56.400 -0.040 0.000 0.859 151 E CB 0.019 29.695 29.700 -0.041 0.000 0.780 151 E HN 0.383 nan 8.360 nan 0.000 0.523 152 M N 0.483 120.062 119.600 -0.035 0.000 2.357 152 M HA -0.063 4.417 4.480 -0.000 0.000 0.266 152 M C 1.641 177.920 176.300 -0.034 0.000 1.095 152 M CA 1.379 56.660 55.300 -0.031 0.000 1.156 152 M CB -0.028 32.554 32.600 -0.030 0.000 1.365 152 M HN 0.161 nan 8.290 nan 0.000 0.447 153 E N -1.297 118.880 120.200 -0.038 0.000 2.340 153 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 153 E C 1.702 178.273 176.600 -0.049 0.000 0.996 153 E CA 0.520 56.894 56.400 -0.043 0.000 0.869 153 E CB -0.308 29.366 29.700 -0.043 0.000 0.835 153 E HN 0.218 nan 8.360 nan 0.000 0.493 154 V N 1.623 121.511 119.914 -0.043 0.000 2.379 154 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 154 V C 2.368 178.436 176.094 -0.043 0.000 1.044 154 V CA 1.731 64.006 62.300 -0.041 0.000 1.036 154 V CB -0.505 31.299 31.823 -0.030 0.000 0.664 154 V HN 0.210 nan 8.190 nan 0.000 0.453 155 R N 0.079 120.559 120.500 -0.034 0.000 2.092 155 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 155 R C 2.211 178.491 176.300 -0.034 0.000 1.119 155 R CA 1.550 57.636 56.100 -0.024 0.000 0.970 155 R CB -0.501 29.787 30.300 -0.020 0.000 0.864 155 R HN 0.571 nan 8.270 nan 0.000 0.440 156 D N 0.867 121.239 120.400 -0.046 0.000 2.149 156 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 156 D C 1.818 178.059 176.300 -0.098 0.000 0.990 156 D CA 0.994 54.959 54.000 -0.058 0.000 0.839 156 D CB 0.195 40.961 40.800 -0.056 0.000 0.948 156 D HN 0.072 nan 8.370 nan 0.000 0.460 157 L N 0.723 121.876 121.223 -0.118 0.000 2.027 157 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 157 L C 2.567 179.302 176.870 -0.226 0.000 1.074 157 L CA 1.180 55.900 54.840 -0.200 0.000 0.745 157 L CB -0.661 41.307 42.059 -0.152 0.000 0.898 157 L HN 0.064 nan 8.230 nan 0.000 0.433 158 L N -0.381 120.770 121.223 -0.120 0.000 2.017 158 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 158 L C 1.648 178.570 176.870 0.086 0.000 1.073 158 L CA 1.202 56.007 54.840 -0.058 0.000 0.745 158 L CB -0.665 41.398 42.059 0.007 0.000 0.894 158 L HN 0.343 nan 8.230 nan 0.000 0.432 159 N N 0.044 118.772 118.700 0.046 0.000 2.551 159 N HA -0.140 4.600 4.740 -0.000 0.000 0.199 159 N C 1.266 176.790 175.510 0.023 0.000 1.277 159 N CA 0.509 53.598 53.050 0.065 0.000 0.870 159 N CB 0.206 38.710 38.487 0.029 0.000 1.028 159 N HN 0.513 nan 8.380 nan 0.000 0.452 160 Q N -0.759 119.006 119.800 -0.058 0.000 2.247 160 Q HA 0.095 4.435 4.340 -0.000 0.000 0.211 160 Q C -0.104 175.838 176.000 -0.097 0.000 0.861 160 Q CA 0.112 55.812 55.803 -0.172 0.000 0.949 160 Q CB 0.543 29.044 28.738 -0.395 0.000 1.115 160 Q HN 0.407 nan 8.270 nan 0.000 0.507 161 Y N -0.400 120.014 120.300 0.191 0.000 2.777 161 Y HA 0.198 4.748 4.550 -0.000 0.000 0.248 161 Y C -0.706 175.398 175.900 0.340 0.000 1.127 161 Y CA -0.701 57.556 58.100 0.262 0.000 1.149 161 Y CB 1.138 39.768 38.460 0.284 0.000 1.230 161 Y HN 0.105 nan 8.280 nan 0.000 0.586 162 E N -0.274 120.125 120.200 0.332 0.000 2.386 162 E HA -0.171 4.179 4.350 -0.000 0.000 0.263 162 E C -1.441 175.115 176.600 -0.074 0.000 1.080 162 E CA 0.629 57.087 56.400 0.095 0.000 0.761 162 E CB -1.830 27.857 29.700 -0.022 0.000 1.311 162 E HN 0.405 nan 8.360 nan 0.000 0.396 163 F N -0.628 119.354 119.950 0.053 0.000 2.540 163 F HA 0.408 4.935 4.527 -0.000 0.000 0.317 163 F C -1.698 174.119 175.800 0.029 0.000 1.104 163 F CA -2.627 55.400 58.000 0.044 0.000 0.913 163 F CB 2.016 41.061 39.000 0.075 0.000 1.170 163 F HN -0.260 nan 8.300 nan 0.000 0.450 164 P HA -0.003 nan 4.420 nan 0.000 0.272 164 P C 1.193 178.557 177.300 0.107 0.000 1.542 164 P CA 0.525 63.693 63.100 0.112 0.000 0.846 164 P CB -0.271 31.511 31.700 0.135 0.000 1.782 165 G N 0.829 109.701 108.800 0.120 0.000 2.556 165 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 165 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 165 G C 1.215 176.126 174.900 0.019 0.000 1.156 165 G CA 0.775 45.917 45.100 0.069 0.000 0.766 165 G HN 0.264 nan 8.290 nan 0.000 0.583 166 D N 0.414 120.820 120.400 0.010 0.000 2.264 166 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 166 D C 2.283 178.562 176.300 -0.035 0.000 0.966 166 D CA 1.004 54.997 54.000 -0.011 0.000 0.864 166 D CB 0.039 40.835 40.800 -0.006 0.000 0.933 166 D HN 0.377 nan 8.370 nan 0.000 0.499 167 E N 0.056 120.227 120.200 -0.049 0.000 2.216 167 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 167 E C 0.541 176.989 176.600 -0.254 0.000 0.973 167 E CA -0.124 56.199 56.400 -0.128 0.000 0.851 167 E CB 0.286 29.921 29.700 -0.108 0.000 0.804 167 E HN -0.081 nan 8.360 nan 0.000 0.477 168 V N 4.967 124.773 119.914 -0.179 0.000 2.644 168 V HA -0.070 4.050 4.120 -0.000 0.000 0.303 168 V C -2.031 173.982 176.094 -0.134 0.000 1.058 168 V CA -0.221 61.984 62.300 -0.159 0.000 1.228 168 V CB -0.267 31.573 31.823 0.028 0.000 0.861 168 V HN 0.166 nan 8.190 nan 0.000 0.484 169 P HA 0.083 nan 4.420 nan 0.000 0.266 169 P C -0.343 176.969 177.300 0.020 0.000 1.419 169 P CA 0.037 63.104 63.100 -0.055 0.000 1.112 169 P CB 0.384 32.070 31.700 -0.023 0.000 1.438 170 V N 6.106 126.022 119.914 0.004 0.000 2.276 170 V HA 0.036 4.156 4.120 -0.000 0.000 0.249 170 V C 1.164 177.258 176.094 -0.000 0.000 1.160 170 V CA -0.348 61.958 62.300 0.010 0.000 1.042 170 V CB -0.855 30.959 31.823 -0.016 0.000 1.224 170 V HN 0.327 nan 8.190 nan 0.000 0.496 171 I N 4.226 124.822 120.570 0.043 0.000 3.060 171 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 171 I C 0.871 176.903 176.117 -0.143 0.000 1.190 171 I CA 0.543 61.863 61.300 0.034 0.000 1.363 171 I CB 0.197 38.323 38.000 0.209 0.000 1.396 171 I HN 0.458 nan 8.210 nan 0.000 0.607 172 R N 1.577 121.988 120.500 -0.147 0.000 2.725 172 R HA 0.791 5.131 4.340 -0.000 0.000 0.277 172 R C -0.441 175.768 176.300 -0.152 0.000 0.987 172 R CA -0.766 55.189 56.100 -0.241 0.000 0.901 172 R CB 2.208 32.441 30.300 -0.112 0.000 1.207 172 R HN 0.931 nan 8.270 nan 0.000 0.463 173 G N 0.258 108.940 108.800 -0.198 0.000 2.356 173 G HA2 0.131 4.091 3.960 -0.000 0.000 0.288 173 G HA3 0.131 4.091 3.960 -0.000 0.000 0.288 173 G C -1.560 173.342 174.900 0.003 0.000 1.302 173 G CA -0.443 44.739 45.100 0.136 0.000 0.887 173 G HN 0.614 nan 8.290 nan 0.000 0.521 174 S N -0.958 114.778 115.700 0.060 0.000 2.513 174 S HA 0.794 5.264 4.470 -0.000 0.000 0.299 174 S C 0.973 175.598 174.600 0.042 0.000 1.087 174 S CA 0.646 58.782 58.200 -0.105 0.000 1.012 174 S CB 1.915 64.804 63.200 -0.519 0.000 1.044 174 S HN 2.226 nan 8.310 nan 0.000 0.485 175 A N 2.412 125.276 122.820 0.073 0.000 1.943 175 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 175 A C 1.843 179.373 177.584 -0.091 0.000 1.181 175 A CA 0.715 52.761 52.037 0.016 0.000 0.653 175 A CB -0.895 18.099 19.000 -0.011 0.000 0.833 175 A HN 0.887 nan 8.150 nan 0.000 0.451 176 L N 0.465 121.600 121.223 -0.146 0.000 1.944 176 L HA -0.182 4.158 4.340 -0.000 0.000 0.218 176 L C 2.332 179.082 176.870 -0.200 0.000 1.075 176 L CA 2.016 56.746 54.840 -0.184 0.000 0.767 176 L CB -0.951 40.992 42.059 -0.193 0.000 0.890 176 L HN 0.424 nan 8.230 nan 0.000 0.434 177 L N -0.566 120.475 121.223 -0.303 0.000 1.978 177 L HA -0.305 4.035 4.340 -0.000 0.000 0.218 177 L C 2.700 179.481 176.870 -0.148 0.000 1.075 177 L CA 1.723 56.361 54.840 -0.338 0.000 0.767 177 L CB -1.224 40.327 42.059 -0.847 0.000 0.890 177 L HN 0.473 nan 8.230 nan 0.000 0.434 178 A N -0.108 122.663 122.820 -0.082 0.000 1.896 178 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 178 A C 2.215 179.811 177.584 0.020 0.000 1.206 178 A CA 2.477 54.569 52.037 0.092 0.000 0.647 178 A CB -0.950 18.123 19.000 0.122 0.000 0.828 178 A HN 0.354 nan 8.150 nan 0.000 0.455 179 L N -0.259 120.933 121.223 -0.052 0.000 1.961 179 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 179 L C 2.338 179.129 176.870 -0.132 0.000 1.072 179 L CA 2.546 57.321 54.840 -0.108 0.000 0.749 179 L CB -0.933 41.049 42.059 -0.128 0.000 0.889 179 L HN 0.572 nan 8.230 nan 0.000 0.432 180 E N -0.739 119.385 120.200 -0.126 0.000 2.132 180 E HA -0.401 3.949 4.350 -0.000 0.000 0.218 180 E C 2.109 178.698 176.600 -0.017 0.000 1.058 180 E CA 2.394 58.739 56.400 -0.092 0.000 0.882 180 E CB -0.367 29.276 29.700 -0.094 0.000 0.774 180 E HN 0.658 nan 8.360 nan 0.000 0.467 181 Q N -0.418 119.385 119.800 0.006 0.000 2.050 181 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 181 Q C 2.338 178.351 176.000 0.021 0.000 0.980 181 Q CA 1.257 57.083 55.803 0.039 0.000 0.840 181 Q CB -0.080 28.708 28.738 0.084 0.000 0.898 181 Q HN 0.332 nan 8.270 nan 0.000 0.424 182 M N -0.445 119.154 119.600 -0.002 0.000 2.149 182 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 182 M C 2.000 178.218 176.300 -0.137 0.000 1.064 182 M CA 1.537 56.819 55.300 -0.030 0.000 1.102 182 M CB -0.747 31.839 32.600 -0.023 0.000 1.369 182 M HN 0.325 nan 8.290 nan 0.000 0.408 183 H N 0.079 118.940 119.070 -0.349 0.000 2.353 183 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 183 H C 1.093 176.329 175.328 -0.153 0.000 1.103 183 H CA 1.762 57.575 56.048 -0.393 0.000 1.293 183 H CB 0.076 29.655 29.762 -0.306 0.000 1.372 183 H HN 0.040 nan 8.280 nan 0.000 0.501 184 R N 0.608 121.096 120.500 -0.021 0.000 3.135 184 R HA 0.242 4.582 4.340 -0.000 0.000 0.343 184 R C -1.302 174.998 176.300 0.001 0.000 1.227 184 R CA -0.075 56.016 56.100 -0.015 0.000 1.227 184 R CB -0.864 29.452 30.300 0.025 0.000 1.436 184 R HN 0.491 nan 8.270 nan 0.000 0.595 185 N N 0.446 119.143 118.700 -0.003 0.000 2.968 185 N HA 0.082 4.822 4.740 -0.000 0.000 0.192 185 N C -2.366 173.172 175.510 0.046 0.000 1.357 185 N CA -0.904 52.162 53.050 0.027 0.000 1.069 185 N CB 0.846 39.358 38.487 0.042 0.000 1.596 185 N HN 0.003 nan 8.380 nan 0.000 0.588 186 P HA -0.185 nan 4.420 nan 0.000 0.203 186 P C -0.565 176.789 177.300 0.091 0.000 1.087 186 P CA 1.504 64.654 63.100 0.083 0.000 0.952 186 P CB 0.180 31.915 31.700 0.058 0.000 0.758 187 K N -0.081 120.360 120.400 0.068 0.000 2.368 187 K HA 0.416 4.736 4.320 -0.000 0.000 0.282 187 K C -0.474 176.166 176.600 0.066 0.000 1.035 187 K CA 0.527 56.853 56.287 0.066 0.000 0.973 187 K CB 0.204 32.732 32.500 0.047 0.000 0.957 187 K HN 0.030 nan 8.250 nan 0.000 0.474 188 T N 1.708 116.309 114.554 0.077 0.000 3.874 188 T HA 0.033 4.383 4.350 -0.000 0.000 0.430 188 T C -0.785 173.973 174.700 0.096 0.000 1.090 188 T CA -0.730 61.414 62.100 0.073 0.000 1.046 188 T CB 0.349 69.261 68.868 0.073 0.000 1.313 188 T HN 0.570 nan 8.240 nan 0.000 0.431 189 R N 1.354 121.890 120.500 0.060 0.000 2.668 189 R HA 0.606 4.946 4.340 -0.000 0.000 0.268 189 R C 1.292 177.600 176.300 0.013 0.000 1.232 189 R CA -0.931 55.191 56.100 0.038 0.000 1.166 189 R CB 0.546 30.826 30.300 -0.034 0.000 1.179 189 R HN 0.632 nan 8.270 nan 0.000 0.606 190 R N -0.994 119.422 120.500 -0.140 0.000 2.584 190 R HA 0.327 4.667 4.340 -0.000 0.000 0.253 190 R C 0.238 176.444 176.300 -0.157 0.000 1.251 190 R CA -0.051 55.920 56.100 -0.215 0.000 1.129 190 R CB -0.141 29.699 30.300 -0.767 0.000 1.239 190 R HN 0.684 nan 8.270 nan 0.000 0.595 191 G N -0.268 108.451 108.800 -0.136 0.000 2.338 191 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.296 191 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.296 191 G C 0.113 174.980 174.900 -0.055 0.000 1.040 191 G CA 1.021 46.065 45.100 -0.094 0.000 1.004 191 G HN 0.833 nan 8.290 nan 0.000 0.509 192 E N -1.101 119.082 120.200 -0.028 0.000 3.542 192 E HA 0.040 4.390 4.350 -0.000 0.000 0.228 192 E C 0.400 177.000 176.600 0.000 0.000 1.260 192 E CA -0.482 55.912 56.400 -0.011 0.000 1.344 192 E CB -0.181 29.520 29.700 0.003 0.000 2.701 192 E HN 0.187 nan 8.360 nan 0.000 0.629 193 N N 1.760 120.478 118.700 0.030 0.000 2.492 193 N HA -0.072 4.668 4.740 -0.000 0.000 0.262 193 N C 0.616 176.142 175.510 0.027 0.000 1.202 193 N CA 0.474 53.551 53.050 0.044 0.000 0.926 193 N CB 1.496 40.034 38.487 0.086 0.000 1.078 193 N HN 0.371 nan 8.380 nan 0.000 0.454 194 E N 4.379 124.558 120.200 -0.035 0.000 1.973 194 E HA -0.253 4.097 4.350 -0.000 0.000 0.233 194 E C 1.187 177.692 176.600 -0.157 0.000 0.960 194 E CA 2.531 58.810 56.400 -0.201 0.000 0.884 194 E CB -0.779 28.674 29.700 -0.411 0.000 0.817 194 E HN 0.751 nan 8.360 nan 0.000 0.570 195 W N -0.194 121.137 121.300 0.051 0.000 2.325 195 W HA -0.158 4.502 4.660 -0.000 0.000 0.299 195 W C 2.459 179.036 176.519 0.097 0.000 1.215 195 W CA 1.054 58.439 57.345 0.066 0.000 1.244 195 W CB -0.951 28.540 29.460 0.051 0.000 1.140 195 W HN 0.060 nan 8.180 nan 0.000 0.523 196 V N 0.921 121.017 119.914 0.303 0.000 2.370 196 V HA -0.347 3.773 4.120 -0.000 0.000 0.252 196 V C 1.346 177.638 176.094 0.330 0.000 1.068 196 V CA 2.335 64.795 62.300 0.266 0.000 1.061 196 V CB -0.963 31.003 31.823 0.239 0.000 0.656 196 V HN 0.112 nan 8.190 nan 0.000 0.455 197 D N -0.738 119.816 120.400 0.256 0.000 2.348 197 D HA -0.073 4.567 4.640 -0.000 0.000 0.216 197 D C 2.069 178.516 176.300 0.245 0.000 0.970 197 D CA 0.528 54.678 54.000 0.250 0.000 0.889 197 D CB -0.129 40.726 40.800 0.092 0.000 0.912 197 D HN 0.325 nan 8.370 nan 0.000 0.524 198 K N -0.298 120.244 120.400 0.236 0.000 2.305 198 K HA 0.089 4.409 4.320 -0.000 0.000 0.199 198 K C 1.396 178.169 176.600 0.288 0.000 1.047 198 K CA 0.195 56.631 56.287 0.248 0.000 0.976 198 K CB 0.154 32.837 32.500 0.304 0.000 0.765 198 K HN 0.046 nan 8.250 nan 0.000 0.474 199 I N -0.856 119.849 120.570 0.225 0.000 2.193 199 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 199 I C 1.438 177.551 176.117 -0.008 0.000 1.084 199 I CA 1.077 62.402 61.300 0.042 0.000 1.365 199 I CB -0.416 37.504 38.000 -0.134 0.000 1.064 199 I HN 0.210 nan 8.210 nan 0.000 0.410 200 W N 1.168 122.491 121.300 0.040 0.000 2.331 200 W HA -0.191 4.469 4.660 -0.000 0.000 0.291 200 W C 2.485 179.031 176.519 0.046 0.000 1.214 200 W CA 1.174 58.535 57.345 0.027 0.000 1.228 200 W CB -0.494 28.983 29.460 0.028 0.000 1.135 200 W HN 0.173 nan 8.180 nan 0.000 0.537 201 E N -0.255 120.113 120.200 0.281 0.000 2.160 201 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 201 E C 1.973 178.675 176.600 0.170 0.000 0.991 201 E CA 1.347 57.867 56.400 0.200 0.000 0.810 201 E CB -0.391 29.407 29.700 0.164 0.000 0.742 201 E HN 0.254 nan 8.360 nan 0.000 0.466 202 L N 0.503 121.815 121.223 0.149 0.000 2.084 202 L HA -0.054 4.286 4.340 -0.000 0.000 0.202 202 L C 2.088 178.969 176.870 0.017 0.000 1.074 202 L CA 1.181 56.079 54.840 0.097 0.000 0.757 202 L CB -0.394 41.699 42.059 0.058 0.000 0.918 202 L HN 0.065 nan 8.230 nan 0.000 0.444 203 L N -0.249 120.935 121.223 -0.065 0.000 1.956 203 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 203 L C 2.383 179.305 176.870 0.086 0.000 1.073 203 L CA 2.047 56.824 54.840 -0.104 0.000 0.762 203 L CB -0.751 41.141 42.059 -0.278 0.000 0.889 203 L HN 0.372 nan 8.230 nan 0.000 0.433 204 D N -0.333 120.189 120.400 0.204 0.000 2.116 204 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 204 D C 2.082 178.493 176.300 0.185 0.000 0.998 204 D CA 1.679 55.818 54.000 0.232 0.000 0.836 204 D CB -0.099 40.846 40.800 0.240 0.000 0.951 204 D HN 0.435 nan 8.370 nan 0.000 0.449 205 A N 0.622 123.537 122.820 0.159 0.000 2.093 205 A HA -0.199 4.121 4.320 -0.000 0.000 0.222 205 A C 2.266 179.960 177.584 0.184 0.000 1.162 205 A CA 1.096 53.226 52.037 0.156 0.000 0.655 205 A CB -0.644 18.437 19.000 0.135 0.000 0.805 205 A HN 0.297 nan 8.150 nan 0.000 0.461 206 I N -1.273 119.387 120.570 0.151 0.000 2.494 206 I HA -0.091 4.079 4.170 -0.000 0.000 0.250 206 I C 1.575 177.838 176.117 0.243 0.000 1.112 206 I CA 0.735 62.124 61.300 0.149 0.000 1.438 206 I CB -0.448 37.529 38.000 -0.039 0.000 1.111 206 I HN 0.190 nan 8.210 nan 0.000 0.431 207 D N 1.580 122.152 120.400 0.286 0.000 2.221 207 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 207 D C 0.834 177.251 176.300 0.195 0.000 0.982 207 D CA 1.047 55.216 54.000 0.282 0.000 0.857 207 D CB 0.101 41.049 40.800 0.247 0.000 0.934 207 D HN 0.578 nan 8.370 nan 0.000 0.475 208 E N -0.914 119.406 120.200 0.201 0.000 2.601 208 E HA 0.106 4.456 4.350 -0.000 0.000 0.250 208 E C 0.581 177.349 176.600 0.279 0.000 1.099 208 E CA -0.932 55.589 56.400 0.201 0.000 0.968 208 E CB 1.001 30.814 29.700 0.189 0.000 1.290 208 E HN -0.056 nan 8.360 nan 0.000 0.505 209 Y N 0.091 120.478 120.300 0.144 0.000 2.671 209 Y HA -0.395 4.155 4.550 -0.000 0.000 0.483 209 Y C 0.652 176.691 175.900 0.233 0.000 1.012 209 Y CA 1.525 59.756 58.100 0.219 0.000 3.125 209 Y CB -1.316 37.279 38.460 0.224 0.000 0.996 209 Y HN 0.644 nan 8.280 nan 0.000 0.588 210 I N 4.558 125.153 120.570 0.041 0.000 2.906 210 I HA -0.134 4.036 4.170 -0.000 0.000 0.302 210 I C -1.110 174.741 176.117 -0.444 0.000 1.220 210 I CA -0.179 60.915 61.300 -0.343 0.000 1.441 210 I CB 0.484 38.466 38.000 -0.031 0.000 1.336 210 I HN 0.302 nan 8.210 nan 0.000 0.565 211 P HA -0.012 nan 4.420 nan 0.000 0.330 211 P C 0.078 177.247 177.300 -0.218 0.000 1.434 211 P CA 0.515 63.332 63.100 -0.471 0.000 0.873 211 P CB 0.392 31.737 31.700 -0.592 0.000 2.146 212 T N -2.120 112.332 114.554 -0.170 0.000 5.348 212 T HA 0.142 4.492 4.350 -0.000 0.000 0.212 212 T C -2.767 171.889 174.700 -0.075 0.000 0.882 212 T CA -0.720 61.328 62.100 -0.088 0.000 0.602 212 T CB -1.717 67.120 68.868 -0.052 0.000 0.562 212 T HN 0.255 nan 8.240 nan 0.000 0.265 213 P HA -0.096 nan 4.420 nan 0.000 0.271 213 P C 0.295 177.577 177.300 -0.029 0.000 1.141 213 P CA 0.078 63.145 63.100 -0.055 0.000 0.750 213 P CB 0.315 31.987 31.700 -0.047 0.000 0.733 214 V N 4.037 123.942 119.914 -0.015 0.000 2.539 214 V HA -0.122 3.998 4.120 -0.000 0.000 0.294 214 V C 1.451 177.542 176.094 -0.005 0.000 0.994 214 V CA 1.005 63.301 62.300 -0.006 0.000 1.169 214 V CB -1.209 30.615 31.823 0.001 0.000 0.898 214 V HN 0.500 nan 8.190 nan 0.000 0.471 215 R N 3.484 123.982 120.500 -0.004 0.000 2.637 215 R HA 0.607 4.947 4.340 -0.000 0.000 0.291 215 R C -0.935 175.370 176.300 0.008 0.000 0.963 215 R CA -0.698 55.402 56.100 0.000 0.000 0.901 215 R CB 1.812 32.109 30.300 -0.005 0.000 1.160 215 R HN 0.957 nan 8.270 nan 0.000 0.457 216 D N 0.783 121.192 120.400 0.014 0.000 2.819 216 D HA 0.219 4.859 4.640 -0.000 0.000 0.232 216 D C -0.385 175.934 176.300 0.032 0.000 1.160 216 D CA -0.870 53.142 54.000 0.020 0.000 0.858 216 D CB 2.085 42.896 40.800 0.018 0.000 1.610 216 D HN 0.238 nan 8.370 nan 0.000 0.481 217 V N -0.854 119.079 119.914 0.031 0.000 3.070 217 V HA 0.438 4.558 4.120 -0.000 0.000 0.345 217 V C -0.206 175.910 176.094 0.037 0.000 1.403 217 V CA -0.089 62.236 62.300 0.041 0.000 1.155 217 V CB 0.289 32.130 31.823 0.029 0.000 1.140 217 V HN 0.443 nan 8.190 nan 0.000 0.505 218 D N 0.891 121.311 120.400 0.033 0.000 2.338 218 D HA 0.206 4.846 4.640 -0.000 0.000 0.208 218 D C 1.032 177.352 176.300 0.034 0.000 0.997 218 D CA 0.585 54.602 54.000 0.028 0.000 0.880 218 D CB 0.390 41.202 40.800 0.020 0.000 0.980 218 D HN 0.474 nan 8.370 nan 0.000 0.509 219 K N 0.664 121.088 120.400 0.040 0.000 2.138 219 K HA 0.174 4.494 4.320 -0.000 0.000 0.251 219 K C -1.736 174.904 176.600 0.066 0.000 1.015 219 K CA -1.635 54.678 56.287 0.042 0.000 0.917 219 K CB 0.710 33.230 32.500 0.033 0.000 1.021 219 K HN -0.221 nan 8.250 nan 0.000 0.485 220 P HA -0.229 nan 4.420 nan 0.000 0.230 220 P C -0.511 176.908 177.300 0.199 0.000 0.895 220 P CA 1.371 64.531 63.100 0.099 0.000 1.085 220 P CB 0.100 31.839 31.700 0.066 0.000 0.664 221 F N -3.211 116.737 119.950 -0.003 0.000 2.804 221 F HA 0.580 5.106 4.527 -0.000 0.000 0.320 221 F C -2.342 173.455 175.800 -0.005 0.000 1.135 221 F CA -0.991 57.006 58.000 -0.005 0.000 0.947 221 F CB 0.324 39.319 39.000 -0.008 0.000 1.260 221 F HN 0.055 nan 8.300 nan 0.000 0.447 222 L N 5.471 125.939 121.223 -1.258 0.000 2.672 222 L HA 0.746 5.086 4.340 -0.000 0.000 0.256 222 L C -2.104 174.186 176.870 -0.967 0.000 0.946 222 L CA -0.313 53.958 54.840 -0.947 0.000 0.889 222 L CB 2.171 44.004 42.059 -0.377 0.000 1.441 222 L HN 0.854 nan 8.230 nan 0.000 0.418 223 M N 5.320 124.548 119.600 -0.620 0.000 2.295 223 M HA 0.440 4.920 4.480 -0.000 0.000 0.219 223 M C -2.838 173.376 176.300 -0.143 0.000 0.981 223 M CA -1.101 54.023 55.300 -0.293 0.000 1.019 223 M CB 2.060 34.577 32.600 -0.138 0.000 2.528 223 M HN 0.290 nan 8.290 nan 0.000 0.445 224 P HA 0.142 nan 4.420 nan 0.000 0.271 224 P C -0.772 176.520 177.300 -0.014 0.000 1.216 224 P CA -0.251 62.825 63.100 -0.041 0.000 0.771 224 P CB 0.798 32.491 31.700 -0.011 0.000 0.864 225 V N 4.092 124.002 119.914 -0.006 0.000 2.530 225 V HA 0.062 4.182 4.120 -0.000 0.000 0.282 225 V C 1.555 177.667 176.094 0.029 0.000 1.048 225 V CA 0.249 62.557 62.300 0.013 0.000 0.997 225 V CB 0.793 32.620 31.823 0.007 0.000 0.987 225 V HN 0.696 nan 8.190 nan 0.000 0.477 226 E N 2.193 122.425 120.200 0.053 0.000 2.244 226 E HA 0.164 4.514 4.350 -0.000 0.000 0.196 226 E C 0.077 176.721 176.600 0.072 0.000 0.939 226 E CA 0.011 56.457 56.400 0.077 0.000 0.884 226 E CB 0.704 30.477 29.700 0.122 0.000 0.850 226 E HN 0.631 nan 8.360 nan 0.000 0.481 227 D N -0.379 120.078 120.400 0.094 0.000 2.639 227 D HA 0.380 5.020 4.640 -0.000 0.000 0.271 227 D C -1.781 174.550 176.300 0.051 0.000 1.254 227 D CA -0.688 53.327 54.000 0.024 0.000 0.810 227 D CB 2.754 43.584 40.800 0.048 0.000 1.351 227 D HN -0.048 nan 8.370 nan 0.000 0.427 228 V N 1.696 121.510 119.914 -0.166 0.000 2.760 228 V HA 0.632 4.752 4.120 -0.000 0.000 0.309 228 V C -0.971 174.981 176.094 -0.237 0.000 1.077 228 V CA -0.651 61.633 62.300 -0.028 0.000 0.910 228 V CB 1.634 33.432 31.823 -0.042 0.000 1.008 228 V HN 0.396 nan 8.190 nan 0.000 0.424 229 F N 0.533 120.471 119.950 -0.020 0.000 2.588 229 F HA 0.639 5.166 4.527 -0.000 0.000 0.314 229 F C 0.461 176.250 175.800 -0.019 0.000 1.069 229 F CA -0.913 57.075 58.000 -0.018 0.000 0.931 229 F CB 2.185 41.173 39.000 -0.020 0.000 1.260 229 F HN 0.261 nan 8.300 nan 0.000 0.465 230 T N 4.185 118.835 114.554 0.160 0.000 2.753 230 T HA 0.447 4.797 4.350 -0.000 0.000 0.297 230 T C -0.273 174.480 174.700 0.088 0.000 0.981 230 T CA -0.292 61.861 62.100 0.087 0.000 0.956 230 T CB 0.015 68.909 68.868 0.043 0.000 0.936 230 T HN 0.154 nan 8.240 nan 0.000 0.463 231 I N 3.989 124.597 120.570 0.063 0.000 2.291 231 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 231 I C 1.220 177.350 176.117 0.020 0.000 1.064 231 I CA -0.578 60.743 61.300 0.035 0.000 1.269 231 I CB -0.132 37.873 38.000 0.008 0.000 1.418 231 I HN 0.531 nan 8.210 nan 0.000 0.485 232 T N 5.673 120.239 114.554 0.020 0.000 2.781 232 T HA 0.066 4.416 4.350 -0.000 0.000 0.270 232 T C 1.423 176.127 174.700 0.006 0.000 1.022 232 T CA 1.576 63.684 62.100 0.012 0.000 1.144 232 T CB 0.175 69.050 68.868 0.011 0.000 1.039 232 T HN 1.050 nan 8.240 nan 0.000 0.494 233 G N 3.417 112.219 108.800 0.005 0.000 2.284 233 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.268 233 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.268 233 G C 1.370 176.270 174.900 -0.000 0.000 0.980 233 G CA 0.834 45.935 45.100 0.001 0.000 0.631 233 G HN 0.633 nan 8.290 nan 0.000 0.548 234 R N 0.045 120.546 120.500 0.001 0.000 2.038 234 R HA 0.508 4.848 4.340 -0.000 0.000 0.214 234 R C 1.531 177.832 176.300 0.001 0.000 1.249 234 R CA 1.717 57.816 56.100 -0.002 0.000 1.025 234 R CB -0.612 29.684 30.300 -0.006 0.000 0.911 234 R HN 1.395 nan 8.270 nan 0.000 0.456 235 G N -0.385 108.419 108.800 0.007 0.000 2.334 235 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.249 235 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.249 235 G C -1.305 173.608 174.900 0.022 0.000 1.327 235 G CA -0.654 44.452 45.100 0.010 0.000 0.979 235 G HN 0.068 nan 8.290 nan 0.000 0.471 236 T N 0.758 115.325 114.554 0.021 0.000 2.749 236 T HA 0.545 4.895 4.350 -0.000 0.000 0.295 236 T C -0.068 174.657 174.700 0.043 0.000 0.936 236 T CA -0.089 62.032 62.100 0.035 0.000 1.060 236 T CB 1.356 70.237 68.868 0.023 0.000 0.904 236 T HN 0.674 nan 8.240 nan 0.000 0.500 237 V N 3.067 123.027 119.914 0.077 0.000 2.435 237 V HA 0.738 4.858 4.120 -0.000 0.000 0.290 237 V C 0.061 176.233 176.094 0.129 0.000 1.030 237 V CA -0.841 61.502 62.300 0.072 0.000 0.881 237 V CB 1.503 33.348 31.823 0.037 0.000 0.983 237 V HN 1.032 nan 8.190 nan 0.000 0.445 238 A N 3.711 126.581 122.820 0.082 0.000 2.318 238 A HA 0.835 5.155 4.320 -0.000 0.000 0.317 238 A C 0.133 177.759 177.584 0.070 0.000 1.159 238 A CA -0.438 51.656 52.037 0.096 0.000 0.799 238 A CB 1.199 20.233 19.000 0.056 0.000 1.194 238 A HN 0.856 nan 8.150 nan 0.000 0.479 239 T N -0.247 114.369 114.554 0.103 0.000 2.923 239 T HA 0.944 5.294 4.350 -0.000 0.000 0.281 239 T C 0.426 175.140 174.700 0.023 0.000 0.995 239 T CA -0.171 61.944 62.100 0.024 0.000 0.985 239 T CB 1.823 70.689 68.868 -0.005 0.000 1.114 239 T HN 2.129 nan 8.240 nan 0.000 0.548 240 G N -0.273 108.514 108.800 -0.023 0.000 2.333 240 G HA2 0.443 4.402 3.960 -0.000 0.000 0.288 240 G HA3 0.443 4.402 3.960 -0.000 0.000 0.288 240 G C -1.865 173.022 174.900 -0.021 0.000 1.286 240 G CA -0.995 44.103 45.100 -0.003 0.000 0.865 240 G HN 0.724 nan 8.290 nan 0.000 0.506 241 R N 0.518 121.018 120.500 -0.001 0.000 2.476 241 R HA 0.501 4.841 4.340 -0.000 0.000 0.305 241 R C 0.119 176.420 176.300 0.002 0.000 0.965 241 R CA -0.753 55.346 56.100 -0.002 0.000 0.867 241 R CB 0.752 31.057 30.300 0.008 0.000 1.176 241 R HN 0.567 nan 8.270 nan 0.000 0.447 242 I N 3.135 123.721 120.570 0.026 0.000 2.813 242 I HA -0.127 4.042 4.170 -0.000 0.000 0.287 242 I C 1.300 177.420 176.117 0.006 0.000 1.196 242 I CA 0.317 61.650 61.300 0.054 0.000 1.421 242 I CB 0.670 38.770 38.000 0.167 0.000 1.365 242 I HN 0.644 nan 8.210 nan 0.000 0.591 243 E N 4.349 124.524 120.200 -0.042 0.000 2.118 243 E HA 0.111 4.461 4.350 -0.000 0.000 0.203 243 E C 0.365 176.963 176.600 -0.004 0.000 0.958 243 E CA 0.463 56.837 56.400 -0.045 0.000 0.957 243 E CB 0.275 29.917 29.700 -0.097 0.000 1.205 243 E HN 0.619 nan 8.360 nan 0.000 0.494 244 R N -0.840 119.654 120.500 -0.010 0.000 2.810 244 R HA 0.681 5.021 4.340 -0.000 0.000 0.245 244 R C 0.852 177.254 176.300 0.170 0.000 1.168 244 R CA -0.420 55.712 56.100 0.052 0.000 1.096 244 R CB 0.079 30.396 30.300 0.028 0.000 1.259 244 R HN 0.308 nan 8.270 nan 0.000 0.518 245 G N 0.501 109.393 108.800 0.154 0.000 2.566 245 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.308 245 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.308 245 G C -0.799 174.211 174.900 0.184 0.000 1.317 245 G CA 0.810 46.018 45.100 0.180 0.000 0.930 245 G HN 0.986 nan 8.290 nan 0.000 0.547 246 K N -2.116 118.314 120.400 0.051 0.000 2.283 246 K HA 0.839 5.159 4.320 -0.000 0.000 0.257 246 K C -0.823 175.506 176.600 -0.452 0.000 1.066 246 K CA -0.510 55.713 56.287 -0.106 0.000 0.891 246 K CB 2.311 34.771 32.500 -0.067 0.000 1.438 246 K HN 1.761 nan 8.250 nan 0.000 0.464 247 V N -2.128 117.537 119.914 -0.416 0.000 2.852 247 V HA 0.562 4.682 4.120 -0.000 0.000 0.300 247 V C -1.478 174.465 176.094 -0.251 0.000 1.205 247 V CA -1.008 60.999 62.300 -0.488 0.000 0.940 247 V CB 1.390 32.756 31.823 -0.761 0.000 1.047 247 V HN 0.988 nan 8.190 nan 0.000 0.429 248 K N 2.297 122.582 120.400 -0.192 0.000 2.395 248 K HA 0.869 5.189 4.320 -0.000 0.000 0.245 248 K C -0.862 175.678 176.600 -0.100 0.000 1.017 248 K CA -1.077 55.139 56.287 -0.118 0.000 0.852 248 K CB 2.340 34.787 32.500 -0.088 0.000 1.311 248 K HN 0.465 nan 8.250 nan 0.000 0.452 249 V N 1.291 121.162 119.914 -0.071 0.000 2.617 249 V HA 0.173 4.293 4.120 -0.000 0.000 0.304 249 V C 1.350 177.413 176.094 -0.051 0.000 1.040 249 V CA 1.823 64.089 62.300 -0.056 0.000 1.149 249 V CB 0.036 31.834 31.823 -0.042 0.000 0.914 249 V HN 1.143 nan 8.190 nan 0.000 0.487 250 G N 3.427 112.199 108.800 -0.047 0.000 2.195 250 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.224 250 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.224 250 G C -0.121 174.753 174.900 -0.043 0.000 0.990 250 G CA -0.047 45.030 45.100 -0.039 0.000 0.639 250 G HN 0.665 nan 8.290 nan 0.000 0.514 251 D N 1.025 121.390 120.400 -0.060 0.000 2.304 251 D HA 0.527 5.167 4.640 -0.000 0.000 0.247 251 D C 0.541 176.816 176.300 -0.042 0.000 1.089 251 D CA -0.081 53.881 54.000 -0.063 0.000 0.910 251 D CB 1.236 41.969 40.800 -0.111 0.000 1.199 251 D HN 0.284 nan 8.370 nan 0.000 0.426 252 E N -0.100 120.084 120.200 -0.026 0.000 2.349 252 E HA 0.462 4.812 4.350 -0.000 0.000 0.265 252 E C -0.626 175.983 176.600 0.016 0.000 1.064 252 E CA -0.459 55.938 56.400 -0.004 0.000 0.886 252 E CB 0.996 30.696 29.700 0.001 0.000 1.036 252 E HN 0.259 nan 8.360 nan 0.000 0.413 253 V N -1.133 118.802 119.914 0.035 0.000 3.167 253 V HA 0.532 4.652 4.120 -0.000 0.000 0.293 253 V C -0.983 175.143 176.094 0.054 0.000 1.379 253 V CA -1.010 61.338 62.300 0.081 0.000 1.019 253 V CB 1.881 33.777 31.823 0.121 0.000 1.115 253 V HN 0.636 nan 8.190 nan 0.000 0.442 254 E N 2.297 122.528 120.200 0.051 0.000 2.221 254 E HA 0.685 5.035 4.350 -0.000 0.000 0.268 254 E C -1.223 175.380 176.600 0.006 0.000 0.933 254 E CA -0.963 55.447 56.400 0.016 0.000 0.809 254 E CB 3.015 32.714 29.700 -0.001 0.000 1.190 254 E HN 0.715 nan 8.360 nan 0.000 0.406 255 I N 2.392 122.955 120.570 -0.011 0.000 2.306 255 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 255 I C -0.754 175.335 176.117 -0.047 0.000 1.036 255 I CA -0.653 60.633 61.300 -0.023 0.000 1.221 255 I CB 0.892 38.880 38.000 -0.020 0.000 1.385 255 I HN 0.084 nan 8.210 nan 0.000 0.472 256 V N 5.522 125.398 119.914 -0.063 0.000 2.398 256 V HA 0.858 4.978 4.120 -0.000 0.000 0.286 256 V C 0.447 176.476 176.094 -0.108 0.000 1.026 256 V CA -0.499 61.747 62.300 -0.091 0.000 0.868 256 V CB 1.107 32.869 31.823 -0.102 0.000 0.982 256 V HN 1.017 nan 8.190 nan 0.000 0.443 257 G N 4.353 113.080 108.800 -0.123 0.000 3.233 257 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 257 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 257 G C -0.554 174.278 174.900 -0.113 0.000 1.153 257 G CA -0.596 44.421 45.100 -0.138 0.000 0.853 257 G HN 1.456 nan 8.290 nan 0.000 0.582 258 L N -1.519 119.632 121.223 -0.120 0.000 3.814 258 L HA 0.059 4.399 4.340 -0.000 0.000 0.408 258 L C 0.656 177.480 176.870 -0.077 0.000 1.213 258 L CA 1.076 55.858 54.840 -0.096 0.000 0.876 258 L CB -1.904 40.104 42.059 -0.086 0.000 2.047 258 L HN 2.464 nan 8.230 nan 0.000 0.737 259 A N -2.030 120.744 122.820 -0.077 0.000 2.536 259 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 259 A C -2.295 175.252 177.584 -0.062 0.000 1.119 259 A CA -0.363 51.637 52.037 -0.062 0.000 0.654 259 A CB 0.520 19.486 19.000 -0.056 0.000 1.291 259 A HN -0.032 nan 8.150 nan 0.000 0.439 260 P HA -0.004 nan 4.420 nan 0.000 0.205 260 P C -0.097 177.172 177.300 -0.053 0.000 1.193 260 P CA 1.505 64.577 63.100 -0.046 0.000 0.929 260 P CB 0.061 31.739 31.700 -0.036 0.000 0.772 261 E N -0.755 119.417 120.200 -0.047 0.000 2.227 261 E HA 0.404 4.754 4.350 -0.000 0.000 0.268 261 E C -0.775 175.795 176.600 -0.051 0.000 0.907 261 E CA -0.911 55.459 56.400 -0.050 0.000 0.786 261 E CB 1.130 30.807 29.700 -0.038 0.000 1.191 261 E HN 0.006 nan 8.360 nan 0.000 0.411 262 T N 0.075 114.595 114.554 -0.057 0.000 2.901 262 T HA 0.200 4.550 4.350 -0.000 0.000 0.301 262 T C 0.159 174.837 174.700 -0.036 0.000 1.012 262 T CA -0.809 61.260 62.100 -0.052 0.000 1.135 262 T CB 1.022 69.852 68.868 -0.063 0.000 0.936 262 T HN 0.546 nan 8.240 nan 0.000 0.539 263 R N 1.783 122.265 120.500 -0.030 0.000 2.346 263 R HA 0.407 4.747 4.340 -0.000 0.000 0.311 263 R C -0.237 176.056 176.300 -0.013 0.000 0.983 263 R CA -0.785 55.303 56.100 -0.020 0.000 0.880 263 R CB 0.898 31.188 30.300 -0.018 0.000 1.100 263 R HN 0.770 nan 8.270 nan 0.000 0.453 264 K N 2.238 122.633 120.400 -0.009 0.000 2.098 264 K HA 0.386 4.706 4.320 -0.000 0.000 0.258 264 K C -0.832 175.768 176.600 -0.000 0.000 0.973 264 K CA -0.351 55.935 56.287 -0.001 0.000 0.898 264 K CB 1.556 34.055 32.500 -0.001 0.000 1.057 264 K HN 0.737 nan 8.250 nan 0.000 0.447 265 T N -0.062 114.495 114.554 0.004 0.000 2.570 265 T HA 0.421 4.771 4.350 -0.000 0.000 0.239 265 T C -1.203 173.497 174.700 -0.000 0.000 0.829 265 T CA -0.674 61.427 62.100 0.001 0.000 1.264 265 T CB 0.967 69.837 68.868 0.003 0.000 1.546 265 T HN 0.303 nan 8.240 nan 0.000 0.465 266 V N 2.057 121.969 119.914 -0.003 0.000 2.697 266 V HA 0.457 4.577 4.120 -0.000 0.000 0.300 266 V C -0.396 175.690 176.094 -0.014 0.000 1.115 266 V CA -1.149 61.145 62.300 -0.011 0.000 0.912 266 V CB 1.786 33.601 31.823 -0.013 0.000 1.024 266 V HN 0.890 nan 8.190 nan 0.000 0.431 267 V N 1.939 121.839 119.914 -0.023 0.000 2.655 267 V HA 0.318 4.438 4.120 -0.000 0.000 0.300 267 V C 0.824 176.901 176.094 -0.029 0.000 1.044 267 V CA 0.850 63.134 62.300 -0.027 0.000 1.095 267 V CB 0.917 32.711 31.823 -0.048 0.000 0.952 267 V HN 0.909 nan 8.190 nan 0.000 0.485 268 T N 3.460 117.999 114.554 -0.024 0.000 3.022 268 T HA 0.506 4.856 4.350 -0.000 0.000 0.250 268 T C 0.569 175.252 174.700 -0.028 0.000 1.060 268 T CA 0.729 62.816 62.100 -0.023 0.000 1.013 268 T CB -0.010 68.848 68.868 -0.016 0.000 0.982 268 T HN 1.438 nan 8.240 nan 0.000 0.508 269 G N 0.077 108.856 108.800 -0.035 0.000 2.442 269 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 269 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 269 G C -2.066 172.803 174.900 -0.052 0.000 1.564 269 G CA -0.549 44.527 45.100 -0.041 0.000 0.828 269 G HN 0.083 nan 8.290 nan 0.000 0.571 270 V N 0.224 120.101 119.914 -0.062 0.000 3.007 270 V HA 0.859 4.979 4.120 -0.000 0.000 0.311 270 V C -0.213 175.823 176.094 -0.096 0.000 1.120 270 V CA -0.768 61.484 62.300 -0.080 0.000 0.980 270 V CB 2.126 33.899 31.823 -0.083 0.000 1.033 270 V HN 0.950 nan 8.190 nan 0.000 0.429 271 E N 1.627 121.744 120.200 -0.138 0.000 2.435 271 E HA 0.632 4.982 4.350 -0.000 0.000 0.272 271 E C -1.381 175.049 176.600 -0.283 0.000 1.031 271 E CA -0.920 55.374 56.400 -0.177 0.000 0.872 271 E CB 2.873 32.479 29.700 -0.157 0.000 1.588 271 E HN 0.614 nan 8.360 nan 0.000 0.460 272 M N 1.723 121.100 119.600 -0.372 0.000 2.299 272 M HA 0.215 4.695 4.480 -0.000 0.000 0.210 272 M C -1.603 174.479 176.300 -0.364 0.000 0.981 272 M CA -0.053 54.931 55.300 -0.528 0.000 1.014 272 M CB 0.491 32.570 32.600 -0.868 0.000 2.651 272 M HN 0.661 nan 8.290 nan 0.000 0.426 273 H N 2.290 121.213 119.070 -0.245 0.000 2.882 273 H HA -0.133 4.423 4.556 -0.000 0.000 0.314 273 H C 0.274 175.536 175.328 -0.110 0.000 1.270 273 H CA 0.993 56.951 56.048 -0.150 0.000 1.165 273 H CB -1.031 28.673 29.762 -0.096 0.000 1.436 273 H HN 0.939 nan 8.280 nan 0.000 0.431 274 R N -1.634 118.819 120.500 -0.078 0.000 3.951 274 R HA -0.152 4.188 4.340 -0.000 0.000 0.352 274 R C -0.346 175.942 176.300 -0.020 0.000 1.178 274 R CA 1.556 57.624 56.100 -0.053 0.000 0.949 274 R CB -0.483 29.804 30.300 -0.021 0.000 1.452 274 R HN 0.278 nan 8.270 nan 0.000 0.540 275 K N 0.239 120.620 120.400 -0.032 0.000 2.265 275 K HA 0.248 4.568 4.320 -0.000 0.000 0.267 275 K C -0.236 176.360 176.600 -0.006 0.000 0.994 275 K CA -0.446 55.865 56.287 0.041 0.000 0.860 275 K CB 1.452 34.073 32.500 0.201 0.000 1.099 275 K HN -0.085 nan 8.250 nan 0.000 0.448 276 T N 3.714 118.282 114.554 0.023 0.000 2.866 276 T HA -0.063 4.287 4.350 -0.000 0.000 0.241 276 T C 0.547 175.264 174.700 0.029 0.000 1.018 276 T CA -0.129 61.974 62.100 0.006 0.000 1.368 276 T CB -0.466 68.410 68.868 0.013 0.000 1.025 276 T HN 0.174 nan 8.240 nan 0.000 0.575 277 L N 3.685 124.897 121.223 -0.019 0.000 2.453 277 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 277 L C 1.368 178.242 176.870 0.007 0.000 1.182 277 L CA 0.391 55.234 54.840 0.005 0.000 0.858 277 L CB 0.999 43.001 42.059 -0.095 0.000 1.120 277 L HN 0.532 nan 8.230 nan 0.000 0.474 278 Q N 2.777 122.597 119.800 0.034 0.000 2.269 278 Q HA 0.046 4.386 4.340 -0.000 0.000 0.201 278 Q C -0.145 175.846 176.000 -0.014 0.000 0.946 278 Q CA 0.768 56.576 55.803 0.008 0.000 0.877 278 Q CB 0.507 29.254 28.738 0.016 0.000 0.963 278 Q HN 0.731 nan 8.270 nan 0.000 0.472 279 E N -0.891 119.303 120.200 -0.011 0.000 2.647 279 E HA 0.265 4.615 4.350 -0.000 0.000 0.387 279 E C -0.957 175.626 176.600 -0.027 0.000 0.996 279 E CA -0.186 56.193 56.400 -0.037 0.000 0.735 279 E CB 0.169 29.848 29.700 -0.035 0.000 1.559 279 E HN 0.201 nan 8.360 nan 0.000 0.385 280 G N 4.235 113.006 108.800 -0.049 0.000 2.398 280 G HA2 0.413 4.373 3.960 -0.000 0.000 0.246 280 G HA3 0.413 4.373 3.960 -0.000 0.000 0.246 280 G C 0.456 175.345 174.900 -0.018 0.000 1.289 280 G CA -0.259 44.823 45.100 -0.030 0.000 0.869 280 G HN 0.535 nan 8.290 nan 0.000 0.543 281 I N -0.003 120.578 120.570 0.018 0.000 3.205 281 I HA 0.857 5.027 4.170 -0.000 0.000 0.310 281 I C 0.772 176.926 176.117 0.061 0.000 1.089 281 I CA -1.419 59.900 61.300 0.032 0.000 1.023 281 I CB 1.452 39.470 38.000 0.030 0.000 1.269 281 I HN 0.599 nan 8.210 nan 0.000 0.512 282 A N 1.168 124.030 122.820 0.070 0.000 2.475 282 A HA 0.405 4.725 4.320 -0.000 0.000 0.239 282 A C 1.471 179.069 177.584 0.024 0.000 1.087 282 A CA 0.547 52.625 52.037 0.069 0.000 0.779 282 A CB -1.035 17.998 19.000 0.056 0.000 1.036 282 A HN 1.957 nan 8.150 nan 0.000 0.506 283 G N -0.220 108.580 108.800 -0.000 0.000 2.238 283 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.270 283 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.270 283 G C 0.183 175.018 174.900 -0.107 0.000 0.977 283 G CA 0.788 45.853 45.100 -0.058 0.000 0.639 283 G HN 0.908 nan 8.290 nan 0.000 0.544 284 D N 0.352 120.740 120.400 -0.020 0.000 2.341 284 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 284 D C 0.068 176.383 176.300 0.025 0.000 1.106 284 D CA -0.276 53.748 54.000 0.041 0.000 0.905 284 D CB 0.555 41.392 40.800 0.063 0.000 1.202 284 D HN 0.182 nan 8.370 nan 0.000 0.426 285 N N 2.376 121.130 118.700 0.090 0.000 2.527 285 N HA 0.188 4.928 4.740 -0.000 0.000 0.236 285 N C -0.627 174.805 175.510 -0.131 0.000 0.999 285 N CA -0.365 52.682 53.050 -0.005 0.000 0.935 285 N CB 0.603 39.123 38.487 0.055 0.000 1.132 285 N HN 0.183 nan 8.380 nan 0.000 0.511 286 V N 0.658 120.500 119.914 -0.120 0.000 3.284 286 V HA 0.988 5.108 4.120 -0.000 0.000 0.309 286 V C 0.417 176.412 176.094 -0.165 0.000 1.190 286 V CA -0.819 61.387 62.300 -0.157 0.000 1.038 286 V CB 1.335 33.106 31.823 -0.086 0.000 1.198 286 V HN 0.449 nan 8.190 nan 0.000 0.465 287 G N -0.477 108.229 108.800 -0.158 0.000 2.643 287 G HA2 0.626 4.586 3.960 -0.000 0.000 0.305 287 G HA3 0.626 4.586 3.960 -0.000 0.000 0.305 287 G C -1.609 173.241 174.900 -0.083 0.000 1.387 287 G CA -0.559 44.459 45.100 -0.137 0.000 0.982 287 G HN 0.998 nan 8.290 nan 0.000 0.501 288 V N 3.186 123.078 119.914 -0.037 0.000 2.407 288 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 288 V C -0.479 175.610 176.094 -0.009 0.000 1.018 288 V CA -0.793 61.495 62.300 -0.019 0.000 0.842 288 V CB 1.518 33.350 31.823 0.015 0.000 0.996 288 V HN 0.693 nan 8.190 nan 0.000 0.426 289 L N 7.119 128.330 121.223 -0.020 0.000 2.342 289 L HA 0.432 4.772 4.340 -0.000 0.000 0.285 289 L C -0.256 176.610 176.870 -0.006 0.000 1.095 289 L CA 0.395 55.228 54.840 -0.011 0.000 0.843 289 L CB 0.224 42.272 42.059 -0.019 0.000 1.201 289 L HN 0.503 nan 8.230 nan 0.000 0.445 290 L N 5.038 126.263 121.223 0.004 0.000 2.319 290 L HA 0.365 4.705 4.340 -0.000 0.000 0.280 290 L C 0.671 177.542 176.870 0.001 0.000 1.099 290 L CA -0.622 54.221 54.840 0.005 0.000 0.828 290 L CB 0.457 42.523 42.059 0.012 0.000 1.150 290 L HN 0.591 nan 8.230 nan 0.000 0.442 291 R N 2.940 123.438 120.500 -0.003 0.000 2.486 291 R HA 0.062 4.402 4.340 -0.000 0.000 0.303 291 R C 1.180 177.478 176.300 -0.003 0.000 0.958 291 R CA 0.987 57.084 56.100 -0.005 0.000 1.077 291 R CB 0.089 30.385 30.300 -0.007 0.000 0.921 291 R HN 0.868 nan 8.270 nan 0.000 0.406 292 G N 3.288 112.086 108.800 -0.003 0.000 2.380 292 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.298 292 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.298 292 G C 0.116 175.014 174.900 -0.003 0.000 0.989 292 G CA 0.683 45.782 45.100 -0.003 0.000 0.836 292 G HN 0.800 nan 8.290 nan 0.000 0.511 293 V N -2.260 117.653 119.914 -0.002 0.000 2.834 293 V HA 0.934 5.054 4.120 -0.000 0.000 0.313 293 V C 0.437 176.530 176.094 -0.002 0.000 1.060 293 V CA -0.123 62.175 62.300 -0.003 0.000 0.989 293 V CB 1.872 33.694 31.823 -0.002 0.000 1.041 293 V HN 1.096 nan 8.190 nan 0.000 0.459 294 S N 2.537 118.234 115.700 -0.005 0.000 2.651 294 S HA 0.481 4.951 4.470 -0.000 0.000 0.291 294 S C 0.611 175.206 174.600 -0.008 0.000 1.141 294 S CA -0.633 57.564 58.200 -0.006 0.000 1.027 294 S CB 1.448 64.642 63.200 -0.009 0.000 1.043 294 S HN 0.917 nan 8.310 nan 0.000 0.530 295 R N 0.101 120.595 120.500 -0.009 0.000 2.377 295 R HA -0.019 4.321 4.340 -0.000 0.000 0.207 295 R C 1.394 177.679 176.300 -0.025 0.000 1.075 295 R CA 1.010 57.101 56.100 -0.016 0.000 1.035 295 R CB -0.139 30.150 30.300 -0.018 0.000 0.857 295 R HN 0.897 nan 8.270 nan 0.000 0.475 296 E N -0.445 119.742 120.200 -0.022 0.000 2.481 296 E HA -0.028 4.322 4.350 -0.000 0.000 0.198 296 E C 0.499 177.084 176.600 -0.025 0.000 1.027 296 E CA 0.104 56.489 56.400 -0.025 0.000 0.900 296 E CB 0.487 30.174 29.700 -0.022 0.000 0.993 296 E HN 0.410 nan 8.360 nan 0.000 0.482 297 E N -0.570 119.617 120.200 -0.023 0.000 2.399 297 E HA 0.109 4.459 4.350 -0.000 0.000 0.205 297 E C -0.071 176.515 176.600 -0.025 0.000 0.906 297 E CA -0.003 56.383 56.400 -0.023 0.000 0.998 297 E CB 1.529 31.218 29.700 -0.019 0.000 1.002 297 E HN -0.029 nan 8.360 nan 0.000 0.501 298 V N 1.929 121.830 119.914 -0.021 0.000 2.539 298 V HA 0.287 4.407 4.120 -0.000 0.000 0.292 298 V C -0.027 176.050 176.094 -0.029 0.000 1.045 298 V CA -0.209 62.080 62.300 -0.020 0.000 0.945 298 V CB 1.606 33.425 31.823 -0.006 0.000 0.993 298 V HN 0.083 nan 8.190 nan 0.000 0.464 299 E N 2.592 122.772 120.200 -0.033 0.000 2.335 299 E HA 0.244 4.594 4.350 -0.000 0.000 0.280 299 E C -0.785 175.793 176.600 -0.037 0.000 0.918 299 E CA -0.913 55.462 56.400 -0.041 0.000 0.765 299 E CB 2.051 31.724 29.700 -0.046 0.000 1.218 299 E HN 0.684 nan 8.360 nan 0.000 0.425 300 R N 1.529 122.007 120.500 -0.038 0.000 2.513 300 R HA 0.084 4.424 4.340 -0.000 0.000 0.333 300 R C 0.616 176.900 176.300 -0.027 0.000 0.925 300 R CA 1.846 57.931 56.100 -0.026 0.000 1.072 300 R CB -0.492 29.791 30.300 -0.029 0.000 0.914 300 R HN 0.756 nan 8.270 nan 0.000 0.408 301 G N 2.991 111.778 108.800 -0.020 0.000 2.551 301 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.186 301 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.186 301 G C -0.337 174.540 174.900 -0.039 0.000 1.002 301 G CA 0.040 45.126 45.100 -0.024 0.000 0.723 301 G HN 0.686 nan 8.290 nan 0.000 0.481 302 Q N 0.657 120.430 119.800 -0.045 0.000 2.180 302 Q HA 0.819 5.159 4.340 -0.000 0.000 0.241 302 Q C -0.137 175.830 176.000 -0.055 0.000 0.970 302 Q CA -0.843 54.924 55.803 -0.060 0.000 0.919 302 Q CB 2.396 31.097 28.738 -0.061 0.000 1.222 302 Q HN 0.222 nan 8.270 nan 0.000 0.482 303 V N 0.298 120.169 119.914 -0.072 0.000 3.345 303 V HA 0.348 4.468 4.120 -0.000 0.000 0.308 303 V C 0.197 176.246 176.094 -0.074 0.000 1.168 303 V CA -0.940 61.306 62.300 -0.089 0.000 1.024 303 V CB 1.321 33.073 31.823 -0.119 0.000 1.211 303 V HN 0.738 nan 8.190 nan 0.000 0.461 304 L N 0.915 122.074 121.223 -0.108 0.000 3.186 304 L HA 0.487 4.827 4.340 -0.000 0.000 0.317 304 L C 0.601 177.453 176.870 -0.030 0.000 1.296 304 L CA -0.157 54.675 54.840 -0.013 0.000 0.870 304 L CB 0.546 42.659 42.059 0.090 0.000 1.302 304 L HN 0.766 nan 8.230 nan 0.000 0.590 305 A N 0.299 123.044 122.820 -0.125 0.000 2.364 305 A HA 0.161 4.481 4.320 -0.000 0.000 0.258 305 A C 0.430 178.107 177.584 0.156 0.000 1.131 305 A CA 0.142 52.117 52.037 -0.102 0.000 0.800 305 A CB 0.339 19.279 19.000 -0.100 0.000 1.086 305 A HN 0.244 nan 8.150 nan 0.000 0.508 306 K N 0.248 120.758 120.400 0.185 0.000 2.249 306 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 306 K C -2.617 174.030 176.600 0.079 0.000 1.033 306 K CA -1.769 54.621 56.287 0.171 0.000 0.946 306 K CB 0.421 33.016 32.500 0.159 0.000 1.005 306 K HN 0.226 nan 8.250 nan 0.000 0.469 307 P HA -0.074 nan 4.420 nan 0.000 0.258 307 P C 0.198 177.511 177.300 0.022 0.000 1.172 307 P CA 1.177 64.294 63.100 0.029 0.000 0.762 307 P CB 0.245 31.958 31.700 0.022 0.000 0.764 308 G N 2.332 111.140 108.800 0.012 0.000 2.194 308 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 308 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 308 G C 0.120 175.029 174.900 0.015 0.000 0.987 308 G CA 0.144 45.252 45.100 0.012 0.000 0.635 308 G HN 0.754 nan 8.290 nan 0.000 0.520 309 S N 0.041 115.750 115.700 0.015 0.000 2.520 309 S HA 0.692 5.162 4.470 -0.000 0.000 0.324 309 S C -0.025 174.575 174.600 -0.000 0.000 1.069 309 S CA -0.202 58.007 58.200 0.014 0.000 1.121 309 S CB 1.556 64.769 63.200 0.021 0.000 0.971 309 S HN 1.547 nan 8.310 nan 0.000 0.463 310 I N 1.776 122.352 120.570 0.011 0.000 7.505 310 I HA -0.173 3.996 4.170 -0.000 0.000 0.126 310 I C 0.432 176.524 176.117 -0.042 0.000 1.841 310 I CA 0.917 62.220 61.300 0.005 0.000 2.037 310 I CB -1.652 36.336 38.000 -0.020 0.000 3.664 310 I HN 0.925 nan 8.210 nan 0.000 0.169 311 T N 6.200 120.725 114.554 -0.049 0.000 2.897 311 T HA 0.797 5.147 4.350 -0.000 0.000 0.278 311 T C -2.522 171.849 174.700 -0.548 0.000 0.981 311 T CA -1.583 60.371 62.100 -0.244 0.000 0.973 311 T CB 1.697 70.426 68.868 -0.232 0.000 1.092 311 T HN 0.449 nan 8.240 nan 0.000 0.543 312 P HA 0.349 nan 4.420 nan 0.000 0.285 312 P C -1.200 175.639 177.300 -0.768 0.000 1.259 312 P CA -0.343 62.449 63.100 -0.514 0.000 0.794 312 P CB 0.619 32.141 31.700 -0.298 0.000 0.940 313 H N 1.097 120.083 119.070 -0.139 0.000 2.806 313 H HA 0.209 4.765 4.556 -0.000 0.000 0.367 313 H C 1.067 176.317 175.328 -0.129 0.000 1.136 313 H CA -0.321 55.662 56.048 -0.108 0.000 1.178 313 H CB 2.094 31.806 29.762 -0.083 0.000 1.718 313 H HN 0.372 nan 8.280 nan 0.000 0.540 314 T N -0.460 114.121 114.554 0.045 0.000 2.904 314 T HA 0.120 4.470 4.350 -0.000 0.000 0.243 314 T C 0.591 175.336 174.700 0.075 0.000 1.024 314 T CA 0.211 62.312 62.100 0.002 0.000 1.158 314 T CB 0.350 69.213 68.868 -0.009 0.000 0.867 314 T HN 0.252 nan 8.240 nan 0.000 0.429 315 K N 1.972 122.425 120.400 0.087 0.000 2.234 315 K HA 0.523 4.843 4.320 -0.000 0.000 0.282 315 K C -1.237 175.467 176.600 0.174 0.000 1.039 315 K CA -0.641 55.695 56.287 0.082 0.000 0.928 315 K CB 0.851 33.367 32.500 0.026 0.000 1.039 315 K HN 0.560 nan 8.250 nan 0.000 0.470 316 F N -0.235 119.679 119.950 -0.059 0.000 2.607 316 F HA 0.265 4.792 4.527 -0.000 0.000 0.322 316 F C -0.794 175.006 175.800 0.000 0.000 1.176 316 F CA -1.438 56.537 58.000 -0.042 0.000 0.977 316 F CB 1.106 40.071 39.000 -0.059 0.000 1.242 316 F HN 0.396 nan 8.300 nan 0.000 0.465 317 E N 3.539 123.745 120.200 0.010 0.000 2.044 317 E HA 0.686 5.036 4.350 -0.000 0.000 0.282 317 E C -1.286 175.350 176.600 0.061 0.000 1.031 317 E CA -0.343 56.032 56.400 -0.041 0.000 0.824 317 E CB 1.053 30.755 29.700 0.003 0.000 1.076 317 E HN 1.002 nan 8.360 nan 0.000 0.395 318 A N 3.595 126.432 122.820 0.027 0.000 2.393 318 A HA 0.575 4.895 4.320 -0.000 0.000 0.306 318 A C -0.322 177.259 177.584 -0.005 0.000 1.050 318 A CA -0.746 51.397 52.037 0.177 0.000 0.724 318 A CB 1.816 21.175 19.000 0.599 0.000 1.248 318 A HN 0.584 nan 8.150 nan 0.000 0.424 319 S N 0.481 116.189 115.700 0.013 0.000 2.572 319 S HA 0.549 5.019 4.470 -0.000 0.000 0.279 319 S C -0.289 174.264 174.600 -0.079 0.000 1.341 319 S CA 0.031 58.201 58.200 -0.051 0.000 1.043 319 S CB 0.122 63.321 63.200 -0.001 0.000 0.887 319 S HN 1.104 nan 8.310 nan 0.000 0.516 320 V N 4.181 124.034 119.914 -0.101 0.000 3.048 320 V HA 0.364 4.484 4.120 -0.000 0.000 0.303 320 V C -1.401 174.755 176.094 0.104 0.000 1.214 320 V CA -0.918 61.353 62.300 -0.048 0.000 0.984 320 V CB 1.898 33.674 31.823 -0.078 0.000 1.054 320 V HN 0.875 nan 8.190 nan 0.000 0.430 321 Y N 3.140 123.429 120.300 -0.018 0.000 2.361 321 Y HA 0.767 5.317 4.550 -0.000 0.000 0.332 321 Y C -0.544 175.386 175.900 0.051 0.000 1.101 321 Y CA -0.773 57.340 58.100 0.020 0.000 1.137 321 Y CB 1.877 40.324 38.460 -0.021 0.000 1.207 321 Y HN 0.376 nan 8.280 nan 0.000 0.463 322 V N 7.516 127.013 119.914 -0.694 0.000 2.384 322 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 322 V C -0.562 175.083 176.094 -0.748 0.000 1.020 322 V CA -0.985 61.016 62.300 -0.499 0.000 0.850 322 V CB 1.010 32.729 31.823 -0.173 0.000 0.987 322 V HN 0.599 nan 8.190 nan 0.000 0.436 323 L N 5.537 126.505 121.223 -0.425 0.000 2.525 323 L HA 0.145 4.485 4.340 -0.000 0.000 0.278 323 L C 0.769 177.544 176.870 -0.158 0.000 1.218 323 L CA 0.888 55.593 54.840 -0.225 0.000 0.878 323 L CB -0.147 41.858 42.059 -0.089 0.000 1.127 323 L HN 0.519 nan 8.230 nan 0.000 0.492 324 K N 2.424 122.784 120.400 -0.067 0.000 2.120 324 K HA 0.035 4.355 4.320 -0.000 0.000 0.245 324 K C 1.025 177.632 176.600 0.012 0.000 1.024 324 K CA -0.303 55.974 56.287 -0.018 0.000 0.906 324 K CB 1.159 33.681 32.500 0.036 0.000 1.051 324 K HN 0.604 nan 8.250 nan 0.000 0.491 325 K N 1.400 121.820 120.400 0.033 0.000 2.209 325 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 325 K C 1.124 177.767 176.600 0.072 0.000 1.048 325 K CA 1.623 57.949 56.287 0.065 0.000 0.940 325 K CB 0.081 32.648 32.500 0.111 0.000 0.729 325 K HN 0.445 nan 8.250 nan 0.000 0.451 326 E N 1.337 121.579 120.200 0.070 0.000 2.150 326 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 326 E C 1.433 178.101 176.600 0.112 0.000 0.985 326 E CA 1.218 57.667 56.400 0.080 0.000 0.814 326 E CB -0.101 29.644 29.700 0.074 0.000 0.752 326 E HN 0.629 nan 8.360 nan 0.000 0.466 327 E N 0.017 120.281 120.200 0.107 0.000 2.511 327 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 327 E C 0.584 177.234 176.600 0.083 0.000 1.066 327 E CA 0.285 56.761 56.400 0.128 0.000 0.871 327 E CB 0.028 29.787 29.700 0.098 0.000 0.863 327 E HN 0.326 nan 8.360 nan 0.000 0.520 328 G N 0.747 109.595 108.800 0.079 0.000 2.212 328 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.255 328 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.255 328 G C 0.365 175.265 174.900 0.000 0.000 1.062 328 G CA -0.014 45.119 45.100 0.055 0.000 0.815 328 G HN 0.485 nan 8.290 nan 0.000 0.497 329 G N -0.784 108.011 108.800 -0.009 0.000 3.345 329 G HA2 0.613 4.573 3.960 -0.000 0.000 0.202 329 G HA3 0.613 4.573 3.960 -0.000 0.000 0.202 329 G C 0.265 175.114 174.900 -0.084 0.000 1.740 329 G CA -0.635 44.430 45.100 -0.057 0.000 0.806 329 G HN 0.470 nan 8.290 nan 0.000 0.718 330 R N 0.551 120.986 120.500 -0.109 0.000 2.368 330 R HA 0.407 4.747 4.340 -0.000 0.000 0.302 330 R C -0.835 175.412 176.300 -0.089 0.000 1.002 330 R CA -0.446 55.552 56.100 -0.170 0.000 0.929 330 R CB 1.117 31.313 30.300 -0.174 0.000 1.073 330 R HN 0.779 nan 8.270 nan 0.000 0.464 331 H N -0.556 118.494 119.070 -0.033 0.000 2.534 331 H HA 0.342 4.898 4.556 -0.000 0.000 0.250 331 H C -0.436 174.871 175.328 -0.035 0.000 1.256 331 H CA -0.577 55.455 56.048 -0.027 0.000 1.000 331 H CB 0.298 30.050 29.762 -0.016 0.000 1.801 331 H HN 0.690 nan 8.280 nan 0.000 0.569 332 T N -3.363 111.206 114.554 0.024 0.000 2.621 332 T HA 0.640 4.990 4.350 -0.000 0.000 0.258 332 T C 0.073 174.728 174.700 -0.074 0.000 1.522 332 T CA -0.427 61.671 62.100 -0.004 0.000 1.044 332 T CB 0.832 69.697 68.868 -0.006 0.000 2.021 332 T HN 0.698 nan 8.240 nan 0.000 0.419 333 G N 0.578 109.299 108.800 -0.131 0.000 2.698 333 G HA2 0.644 4.604 3.960 -0.000 0.000 0.293 333 G HA3 0.644 4.604 3.960 -0.000 0.000 0.293 333 G C -1.798 172.929 174.900 -0.289 0.000 1.437 333 G CA -0.851 44.122 45.100 -0.211 0.000 0.852 333 G HN 0.949 nan 8.290 nan 0.000 0.499 334 F N -0.769 118.828 119.950 -0.587 0.000 2.561 334 F HA 0.889 5.416 4.527 -0.000 0.000 0.321 334 F C -0.986 174.515 175.800 -0.498 0.000 1.065 334 F CA -2.439 55.171 58.000 -0.649 0.000 0.934 334 F CB 0.995 39.352 39.000 -1.072 0.000 1.215 334 F HN 0.336 nan 8.300 nan 0.000 0.471 335 F N 0.330 120.263 119.950 -0.027 0.000 2.362 335 F HA 0.368 4.895 4.527 -0.000 0.000 0.311 335 F C 1.697 177.509 175.800 0.019 0.000 1.161 335 F CA -0.323 57.649 58.000 -0.047 0.000 1.085 335 F CB 1.116 40.123 39.000 0.011 0.000 1.311 335 F HN 0.647 nan 8.300 nan 0.000 0.524 336 S N -1.019 114.817 115.700 0.228 0.000 2.803 336 S HA 0.108 4.578 4.470 -0.000 0.000 0.226 336 S C 0.985 175.685 174.600 0.167 0.000 0.962 336 S CA 0.391 58.676 58.200 0.141 0.000 0.968 336 S CB -1.083 62.170 63.200 0.089 0.000 0.786 336 S HN 0.828 nan 8.310 nan 0.000 0.527 337 G N -0.003 108.937 108.800 0.234 0.000 4.100 337 G HA2 0.255 4.215 3.960 -0.000 0.000 0.294 337 G HA3 0.255 4.215 3.960 -0.000 0.000 0.294 337 G C -0.483 174.569 174.900 0.253 0.000 1.040 337 G CA -0.506 44.708 45.100 0.189 0.000 0.829 337 G HN 0.457 nan 8.290 nan 0.000 0.505 338 Y N 2.025 122.421 120.300 0.160 0.000 2.335 338 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 338 Y C 0.427 176.373 175.900 0.076 0.000 1.094 338 Y CA -0.974 57.202 58.100 0.126 0.000 1.253 338 Y CB 0.624 39.188 38.460 0.174 0.000 1.203 338 Y HN 0.038 nan 8.280 nan 0.000 0.508 339 R N 7.913 128.155 120.500 -0.431 0.000 2.443 339 R HA 0.307 4.647 4.340 -0.000 0.000 0.287 339 R C -2.672 173.338 176.300 -0.483 0.000 1.425 339 R CA -1.701 54.218 56.100 -0.303 0.000 1.300 339 R CB 0.892 31.130 30.300 -0.103 0.000 1.129 339 R HN 0.492 nan 8.270 nan 0.000 0.577 340 P HA 0.211 nan 4.420 nan 0.000 0.284 340 P C -0.971 176.213 177.300 -0.193 0.000 1.292 340 P CA -0.713 62.092 63.100 -0.491 0.000 0.800 340 P CB 0.996 32.316 31.700 -0.633 0.000 1.188 341 Q N -0.185 119.522 119.800 -0.155 0.000 2.456 341 Q HA 0.408 4.748 4.340 -0.000 0.000 0.252 341 Q C -0.746 175.359 176.000 0.175 0.000 1.042 341 Q CA -0.135 55.712 55.803 0.073 0.000 0.766 341 Q CB -0.131 28.674 28.738 0.111 0.000 1.196 341 Q HN 0.240 nan 8.270 nan 0.000 0.504 342 F N 0.865 120.941 119.950 0.211 0.000 2.440 342 F HA 0.244 4.771 4.527 -0.000 0.000 0.323 342 F C 0.076 176.016 175.800 0.233 0.000 1.192 342 F CA -0.278 57.857 58.000 0.225 0.000 1.252 342 F CB 0.446 39.521 39.000 0.126 0.000 1.214 342 F HN 0.349 nan 8.300 nan 0.000 0.578 343 Y N 1.085 121.415 120.300 0.049 0.000 2.681 343 Y HA 0.356 4.906 4.550 -0.000 0.000 0.347 343 Y C -1.175 174.698 175.900 -0.045 0.000 1.029 343 Y CA -1.325 56.816 58.100 0.067 0.000 1.279 343 Y CB 0.180 38.672 38.460 0.054 0.000 1.096 343 Y HN 0.268 nan 8.280 nan 0.000 0.580 344 F N 3.653 123.689 119.950 0.144 0.000 2.405 344 F HA 0.453 4.980 4.527 -0.000 0.000 0.358 344 F C 1.023 176.857 175.800 0.057 0.000 1.151 344 F CA -0.748 57.301 58.000 0.082 0.000 1.161 344 F CB 0.302 39.275 39.000 -0.045 0.000 1.245 344 F HN 0.520 nan 8.300 nan 0.000 0.545 345 R N -0.060 120.555 120.500 0.191 0.000 3.937 345 R HA -0.247 4.093 4.340 -0.000 0.000 0.216 345 R C 1.257 177.635 176.300 0.130 0.000 0.440 345 R CA 1.765 57.941 56.100 0.127 0.000 0.927 345 R CB -1.723 28.631 30.300 0.091 0.000 0.935 345 R HN 0.609 nan 8.270 nan 0.000 0.584 346 T N -2.065 112.552 114.554 0.105 0.000 3.044 346 T HA 0.202 4.552 4.350 -0.000 0.000 0.260 346 T C 0.415 175.159 174.700 0.073 0.000 1.019 346 T CA 0.546 62.705 62.100 0.098 0.000 0.921 346 T CB 0.835 69.743 68.868 0.067 0.000 1.053 346 T HN 0.412 nan 8.240 nan 0.000 0.533 347 T N 2.927 117.519 114.554 0.063 0.000 2.912 347 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 347 T C -1.919 172.732 174.700 -0.082 0.000 1.030 347 T CA -0.762 61.330 62.100 -0.014 0.000 1.020 347 T CB 1.327 70.187 68.868 -0.014 0.000 1.056 347 T HN 0.376 nan 8.240 nan 0.000 0.480 348 D N 3.304 123.548 120.400 -0.261 0.000 2.420 348 D HA 0.342 4.982 4.640 -0.000 0.000 0.255 348 D C -0.168 176.044 176.300 -0.148 0.000 1.185 348 D CA -0.552 53.192 54.000 -0.426 0.000 0.904 348 D CB 0.984 41.044 40.800 -1.233 0.000 1.102 348 D HN 0.417 nan 8.370 nan 0.000 0.534 349 V N 0.012 119.938 119.914 0.020 0.000 2.398 349 V HA 0.499 4.619 4.120 -0.000 0.000 0.286 349 V C 0.467 176.641 176.094 0.133 0.000 1.026 349 V CA -0.589 61.719 62.300 0.013 0.000 0.868 349 V CB 1.075 32.856 31.823 -0.070 0.000 0.982 349 V HN 0.380 nan 8.190 nan 0.000 0.443 350 T N 4.718 119.334 114.554 0.105 0.000 2.928 350 T HA 0.527 4.877 4.350 -0.000 0.000 0.305 350 T C 0.595 175.407 174.700 0.187 0.000 1.035 350 T CA 0.798 63.003 62.100 0.176 0.000 1.145 350 T CB 0.793 69.704 68.868 0.071 0.000 0.963 350 T HN 1.301 nan 8.240 nan 0.000 0.545 351 G N 1.085 110.103 108.800 0.364 0.000 2.730 351 G HA2 0.640 4.600 3.960 -0.000 0.000 0.289 351 G HA3 0.640 4.600 3.960 -0.000 0.000 0.289 351 G C -0.869 174.191 174.900 0.267 0.000 1.341 351 G CA -0.738 44.492 45.100 0.218 0.000 0.932 351 G HN 0.679 nan 8.290 nan 0.000 0.481 352 V N -0.687 119.313 119.914 0.145 0.000 2.973 352 V HA 0.487 4.607 4.120 -0.000 0.000 0.314 352 V C 0.072 176.285 176.094 0.200 0.000 1.066 352 V CA -0.606 61.774 62.300 0.134 0.000 1.021 352 V CB 1.858 33.727 31.823 0.078 0.000 1.076 352 V HN 0.451 nan 8.190 nan 0.000 0.462 353 V N 2.119 122.149 119.914 0.192 0.000 2.233 353 V HA 0.240 4.360 4.120 -0.000 0.000 0.261 353 V C 0.085 176.268 176.094 0.147 0.000 1.076 353 V CA -0.315 62.101 62.300 0.194 0.000 1.001 353 V CB 0.206 32.164 31.823 0.225 0.000 1.206 353 V HN 0.911 nan 8.190 nan 0.000 0.468 354 Q N 2.858 122.741 119.800 0.138 0.000 2.431 354 Q HA 0.309 4.649 4.340 -0.000 0.000 0.234 354 Q C -0.211 175.867 176.000 0.130 0.000 1.203 354 Q CA 0.046 55.913 55.803 0.107 0.000 0.902 354 Q CB 0.984 29.768 28.738 0.077 0.000 1.455 354 Q HN 0.598 nan 8.270 nan 0.000 0.515 355 L N 4.326 125.604 121.223 0.092 0.000 2.367 355 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 355 L C -1.900 175.020 176.870 0.084 0.000 1.129 355 L CA -1.761 53.133 54.840 0.089 0.000 0.839 355 L CB 0.750 42.785 42.059 -0.039 0.000 1.133 355 L HN 0.333 nan 8.230 nan 0.000 0.453 356 P HA -0.004 nan 4.420 nan 0.000 0.271 356 P C -2.518 174.810 177.300 0.046 0.000 1.228 356 P CA -0.589 62.557 63.100 0.077 0.000 0.797 356 P CB -0.251 31.504 31.700 0.091 0.000 0.914 357 P HA 0.089 nan 4.420 nan 0.000 0.269 357 P C 0.498 177.809 177.300 0.019 0.000 1.252 357 P CA 0.530 63.645 63.100 0.025 0.000 0.780 357 P CB 0.063 31.777 31.700 0.023 0.000 0.829 358 G N 2.359 111.166 108.800 0.011 0.000 2.163 358 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.213 358 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.213 358 G C -0.012 174.885 174.900 -0.006 0.000 0.991 358 G CA -0.159 44.943 45.100 0.005 0.000 0.653 358 G HN 0.461 nan 8.290 nan 0.000 0.518 359 V N 0.694 120.601 119.914 -0.013 0.000 2.737 359 V HA 0.388 4.508 4.120 -0.000 0.000 0.320 359 V C 1.208 177.252 176.094 -0.083 0.000 1.174 359 V CA 0.250 62.524 62.300 -0.043 0.000 1.355 359 V CB 0.893 32.697 31.823 -0.032 0.000 1.558 359 V HN 0.309 nan 8.190 nan 0.000 0.618 360 E N 1.363 121.529 120.200 -0.058 0.000 2.517 360 E HA -0.033 4.317 4.350 -0.000 0.000 0.207 360 E C 0.264 176.787 176.600 -0.128 0.000 1.144 360 E CA 0.859 57.228 56.400 -0.051 0.000 0.920 360 E CB -0.085 29.607 29.700 -0.014 0.000 0.867 360 E HN 0.676 nan 8.360 nan 0.000 0.580 361 M N -1.651 117.821 119.600 -0.214 0.000 2.822 361 M HA 0.208 4.688 4.480 -0.000 0.000 0.275 361 M C -1.983 174.089 176.300 -0.380 0.000 1.084 361 M CA -0.646 54.452 55.300 -0.337 0.000 0.814 361 M CB 1.512 33.966 32.600 -0.243 0.000 1.693 361 M HN -0.320 nan 8.290 nan 0.000 0.531 362 V N 3.781 123.379 119.914 -0.526 0.000 2.653 362 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 362 V C -0.808 175.126 176.094 -0.266 0.000 1.097 362 V CA -0.501 61.539 62.300 -0.433 0.000 0.908 362 V CB 1.973 33.379 31.823 -0.695 0.000 1.024 362 V HN 0.885 nan 8.190 nan 0.000 0.435 363 M N 3.859 123.385 119.600 -0.122 0.000 2.796 363 M HA 0.638 5.118 4.480 -0.000 0.000 0.303 363 M C -2.628 173.654 176.300 -0.030 0.000 1.240 363 M CA -2.047 53.215 55.300 -0.063 0.000 0.831 363 M CB 1.628 34.187 32.600 -0.069 0.000 1.750 363 M HN 0.255 nan 8.290 nan 0.000 0.484 364 P HA -0.134 nan 4.420 nan 0.000 0.271 364 P C 0.433 177.708 177.300 -0.042 0.000 1.164 364 P CA 1.890 64.969 63.100 -0.035 0.000 0.758 364 P CB 0.052 31.750 31.700 -0.005 0.000 0.769 365 G N 1.535 110.281 108.800 -0.089 0.000 2.550 365 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.277 365 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.277 365 G C -0.126 174.715 174.900 -0.099 0.000 1.190 365 G CA 0.669 45.736 45.100 -0.054 0.000 0.971 365 G HN 0.942 nan 8.290 nan 0.000 0.559 366 D N -1.652 118.776 120.400 0.047 0.000 10.804 366 D HA 0.190 4.830 4.640 -0.000 0.000 0.364 366 D C -0.281 176.076 176.300 0.095 0.000 3.053 366 D CA 2.274 56.315 54.000 0.067 0.000 2.493 366 D CB -0.395 40.422 40.800 0.028 0.000 1.114 366 D HN 2.111 nan 8.370 nan 0.000 0.990 367 N N -0.548 118.239 118.700 0.146 0.000 3.507 367 N HA 0.415 5.155 4.740 -0.000 0.000 0.212 367 N C -1.239 174.363 175.510 0.153 0.000 1.340 367 N CA -0.427 52.733 53.050 0.185 0.000 0.844 367 N CB 0.062 38.722 38.487 0.288 0.000 1.647 367 N HN 0.304 nan 8.380 nan 0.000 0.694 368 V N 0.073 120.099 119.914 0.186 0.000 3.420 368 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 368 V C 0.557 176.716 176.094 0.108 0.000 1.201 368 V CA -0.676 61.716 62.300 0.154 0.000 0.995 368 V CB 1.589 33.517 31.823 0.176 0.000 1.244 368 V HN 0.611 nan 8.190 nan 0.000 0.466 369 T N 2.848 117.460 114.554 0.097 0.000 3.383 369 T HA 0.419 4.769 4.350 -0.000 0.000 0.324 369 T C -0.528 174.226 174.700 0.090 0.000 1.822 369 T CA -0.050 62.072 62.100 0.037 0.000 1.424 369 T CB -0.988 67.905 68.868 0.041 0.000 1.093 369 T HN 0.431 nan 8.240 nan 0.000 0.748 370 F N 0.068 120.079 119.950 0.102 0.000 2.397 370 F HA 0.768 5.295 4.527 -0.000 0.000 0.331 370 F C 0.378 176.205 175.800 0.045 0.000 1.090 370 F CA -1.141 56.913 58.000 0.090 0.000 1.065 370 F CB 0.189 39.275 39.000 0.144 0.000 1.184 370 F HN -0.043 nan 8.300 nan 0.000 0.499 371 T N 2.398 117.106 114.554 0.257 0.000 2.770 371 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 371 T C -0.684 174.051 174.700 0.057 0.000 0.981 371 T CA -0.325 61.802 62.100 0.045 0.000 0.955 371 T CB 1.575 70.457 68.868 0.023 0.000 1.060 371 T HN 0.936 nan 8.240 nan 0.000 0.531 372 V N 0.190 119.957 119.914 -0.245 0.000 3.036 372 V HA 0.495 4.615 4.120 -0.000 0.000 0.280 372 V C -2.029 173.883 176.094 -0.303 0.000 1.497 372 V CA -0.723 61.411 62.300 -0.276 0.000 0.982 372 V CB 2.152 33.714 31.823 -0.435 0.000 1.171 372 V HN 0.953 nan 8.190 nan 0.000 0.444 373 E N 5.402 125.533 120.200 -0.115 0.000 2.185 373 E HA 0.562 4.912 4.350 -0.000 0.000 0.261 373 E C -1.227 175.354 176.600 -0.032 0.000 0.879 373 E CA -0.710 55.663 56.400 -0.046 0.000 0.756 373 E CB 1.585 31.276 29.700 -0.015 0.000 1.152 373 E HN 0.775 nan 8.360 nan 0.000 0.416 374 L N 5.226 126.430 121.223 -0.033 0.000 2.436 374 L HA 0.261 4.601 4.340 -0.000 0.000 0.265 374 L C 1.715 178.558 176.870 -0.045 0.000 1.168 374 L CA -0.196 54.607 54.840 -0.062 0.000 0.815 374 L CB 0.704 42.674 42.059 -0.148 0.000 1.109 374 L HN 0.706 nan 8.230 nan 0.000 0.462 375 I N -2.003 118.548 120.570 -0.033 0.000 3.428 375 I HA 0.110 4.280 4.170 -0.000 0.000 0.286 375 I C 0.295 176.383 176.117 -0.048 0.000 1.287 375 I CA 0.661 61.944 61.300 -0.029 0.000 1.396 375 I CB -0.159 37.832 38.000 -0.014 0.000 1.062 375 I HN 0.475 nan 8.210 nan 0.000 0.471 376 K N 3.472 123.827 120.400 -0.075 0.000 2.578 376 K HA 0.415 4.735 4.320 -0.000 0.000 0.250 376 K C -2.655 173.864 176.600 -0.134 0.000 0.955 376 K CA -1.936 54.295 56.287 -0.093 0.000 0.825 376 K CB 2.075 34.521 32.500 -0.091 0.000 1.151 376 K HN -0.113 nan 8.250 nan 0.000 0.432 377 P HA -0.066 nan 4.420 nan 0.000 0.260 377 P C -0.426 176.751 177.300 -0.205 0.000 1.207 377 P CA -0.040 62.968 63.100 -0.152 0.000 0.780 377 P CB 0.717 32.343 31.700 -0.124 0.000 0.789 378 V N 3.331 123.073 119.914 -0.287 0.000 2.715 378 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 378 V C -0.067 175.825 176.094 -0.337 0.000 1.054 378 V CA -1.097 60.998 62.300 -0.341 0.000 0.928 378 V CB 1.787 33.306 31.823 -0.507 0.000 1.007 378 V HN 0.629 nan 8.190 nan 0.000 0.437 379 A N 7.031 129.694 122.820 -0.262 0.000 2.526 379 A HA 0.478 4.798 4.320 -0.000 0.000 0.267 379 A C -0.315 177.155 177.584 -0.189 0.000 1.095 379 A CA 0.410 52.322 52.037 -0.207 0.000 0.775 379 A CB -0.969 17.943 19.000 -0.147 0.000 1.036 379 A HN 0.915 nan 8.150 nan 0.000 0.510 380 L N 2.723 123.870 121.223 -0.127 0.000 2.362 380 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 380 L C 0.528 177.425 176.870 0.045 0.000 1.002 380 L CA -0.626 54.171 54.840 -0.073 0.000 0.818 380 L CB 2.055 44.021 42.059 -0.154 0.000 1.298 380 L HN 0.994 nan 8.230 nan 0.000 0.420 381 E N 0.846 121.063 120.200 0.028 0.000 2.573 381 E HA 0.390 4.740 4.350 -0.000 0.000 0.218 381 E C -0.939 175.684 176.600 0.040 0.000 0.777 381 E CA -0.892 55.531 56.400 0.040 0.000 0.970 381 E CB 1.307 31.025 29.700 0.030 0.000 1.666 381 E HN 0.437 nan 8.360 nan 0.000 0.384 382 E N -0.548 119.675 120.200 0.038 0.000 2.103 382 E HA 0.367 4.717 4.350 -0.000 0.000 0.254 382 E C -0.482 176.147 176.600 0.050 0.000 0.940 382 E CA 0.091 56.517 56.400 0.042 0.000 0.771 382 E CB 0.256 29.973 29.700 0.028 0.000 1.153 382 E HN 0.813 nan 8.360 nan 0.000 0.428 383 G N 3.549 112.392 108.800 0.072 0.000 2.159 383 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.170 383 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.170 383 G C -0.045 174.899 174.900 0.074 0.000 1.007 383 G CA -0.243 44.896 45.100 0.065 0.000 0.672 383 G HN 0.511 nan 8.290 nan 0.000 0.507 384 L N 1.380 122.666 121.223 0.105 0.000 2.529 384 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 384 L C 0.889 177.844 176.870 0.142 0.000 1.241 384 L CA 0.404 55.320 54.840 0.127 0.000 0.857 384 L CB 0.256 42.419 42.059 0.172 0.000 1.113 384 L HN 0.300 nan 8.230 nan 0.000 0.504 385 R N 5.196 125.751 120.500 0.092 0.000 2.312 385 R HA 0.568 4.908 4.340 -0.000 0.000 0.311 385 R C -1.028 175.305 176.300 0.055 0.000 1.004 385 R CA -0.310 55.801 56.100 0.019 0.000 0.902 385 R CB 0.891 31.184 30.300 -0.011 0.000 1.073 385 R HN 0.639 nan 8.270 nan 0.000 0.457 386 F N -0.284 119.599 119.950 -0.112 0.000 2.662 386 F HA 0.862 5.389 4.527 -0.000 0.000 0.312 386 F C -1.244 174.498 175.800 -0.097 0.000 1.113 386 F CA -1.223 56.644 58.000 -0.222 0.000 0.951 386 F CB 1.222 39.850 39.000 -0.619 0.000 1.344 386 F HN 0.502 nan 8.300 nan 0.000 0.462 387 A N 1.228 124.156 122.820 0.179 0.000 2.392 387 A HA 0.923 5.243 4.320 -0.000 0.000 0.283 387 A C -1.264 176.458 177.584 0.229 0.000 1.197 387 A CA -1.030 51.054 52.037 0.077 0.000 0.895 387 A CB 1.409 20.382 19.000 -0.044 0.000 1.400 387 A HN 0.813 nan 8.150 nan 0.000 0.461 388 I N 0.897 121.492 120.570 0.041 0.000 2.576 388 I HA 0.261 4.431 4.170 -0.000 0.000 0.279 388 I C 0.104 176.152 176.117 -0.114 0.000 1.114 388 I CA -0.176 61.081 61.300 -0.073 0.000 1.076 388 I CB 1.288 39.214 38.000 -0.123 0.000 1.212 388 I HN 0.667 nan 8.210 nan 0.000 0.472 389 R N 3.499 123.951 120.500 -0.080 0.000 2.523 389 R HA 0.651 4.991 4.340 -0.000 0.000 0.229 389 R C -0.268 176.000 176.300 -0.054 0.000 1.265 389 R CA -0.716 55.336 56.100 -0.081 0.000 1.081 389 R CB 0.881 31.122 30.300 -0.098 0.000 1.540 389 R HN 0.480 nan 8.270 nan 0.000 0.560 390 E N -1.418 118.765 120.200 -0.029 0.000 3.841 390 E HA -0.038 4.312 4.350 -0.000 0.000 0.328 390 E C -0.161 176.428 176.600 -0.018 0.000 1.145 390 E CA 0.763 57.145 56.400 -0.030 0.000 0.921 390 E CB -0.253 29.403 29.700 -0.073 0.000 1.088 390 E HN 0.665 nan 8.360 nan 0.000 0.539 391 G N 2.646 111.443 108.800 -0.005 0.000 2.304 391 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.252 391 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.252 391 G C 1.030 175.931 174.900 0.002 0.000 1.014 391 G CA 1.265 46.365 45.100 -0.000 0.000 0.619 391 G HN 1.851 nan 8.290 nan 0.000 0.525 392 G N -0.940 107.858 108.800 -0.003 0.000 2.157 392 G HA2 0.335 4.295 3.960 -0.000 0.000 0.114 392 G HA3 0.335 4.295 3.960 -0.000 0.000 0.114 392 G C -0.147 174.743 174.900 -0.016 0.000 1.041 392 G CA 0.748 45.847 45.100 -0.001 0.000 0.714 392 G HN 2.000 nan 8.290 nan 0.000 0.492 393 R N -0.664 119.815 120.500 -0.036 0.000 2.572 393 R HA 0.530 4.870 4.340 -0.000 0.000 0.273 393 R C -0.405 175.847 176.300 -0.080 0.000 1.168 393 R CA -0.586 55.482 56.100 -0.053 0.000 1.021 393 R CB 0.073 30.348 30.300 -0.041 0.000 1.249 393 R HN 0.043 nan 8.270 nan 0.000 0.423 394 T N 1.975 116.467 114.554 -0.103 0.000 2.934 394 T HA 0.061 4.411 4.350 -0.000 0.000 0.321 394 T C 1.257 175.890 174.700 -0.111 0.000 1.080 394 T CA 0.543 62.570 62.100 -0.123 0.000 1.132 394 T CB 1.041 69.826 68.868 -0.137 0.000 1.039 394 T HN 0.688 nan 8.240 nan 0.000 0.543 395 V N -0.593 119.251 119.914 -0.116 0.000 3.426 395 V HA 0.671 4.791 4.120 -0.000 0.000 0.279 395 V C 0.547 176.560 176.094 -0.135 0.000 1.544 395 V CA 0.853 63.074 62.300 -0.131 0.000 1.017 395 V CB 0.110 31.841 31.823 -0.154 0.000 0.821 395 V HN 1.041 nan 8.190 nan 0.000 0.432 396 G N -0.644 108.097 108.800 -0.099 0.000 2.634 396 G HA2 0.877 4.837 3.960 -0.000 0.000 0.309 396 G HA3 0.877 4.837 3.960 -0.000 0.000 0.309 396 G C -1.308 173.570 174.900 -0.037 0.000 1.299 396 G CA -0.128 44.927 45.100 -0.076 0.000 0.798 396 G HN 1.505 nan 8.290 nan 0.000 0.490 397 A N -1.609 121.190 122.820 -0.035 0.000 2.573 397 A HA 0.859 5.179 4.320 -0.000 0.000 0.312 397 A C -0.195 177.250 177.584 -0.231 0.000 1.041 397 A CA 0.709 52.656 52.037 -0.150 0.000 0.880 397 A CB 0.941 19.908 19.000 -0.054 0.000 1.249 397 A HN 2.429 nan 8.150 nan 0.000 0.385 398 G N -0.455 107.958 108.800 -0.644 0.000 2.650 398 G HA2 0.960 4.920 3.960 -0.000 0.000 0.310 398 G HA3 0.960 4.920 3.960 -0.000 0.000 0.310 398 G C -0.774 173.703 174.900 -0.706 0.000 1.270 398 G CA 0.412 45.198 45.100 -0.523 0.000 0.810 398 G HN 2.280 nan 8.290 nan 0.000 0.493 399 V N -2.637 117.114 119.914 -0.273 0.000 3.087 399 V HA 0.743 4.863 4.120 -0.000 0.000 0.306 399 V C -0.053 176.187 176.094 0.243 0.000 1.187 399 V CA -1.126 61.173 62.300 -0.001 0.000 0.999 399 V CB 1.328 33.147 31.823 -0.007 0.000 1.049 399 V HN 1.011 nan 8.190 nan 0.000 0.431 400 V N 2.216 122.336 119.914 0.343 0.000 2.539 400 V HA 0.074 4.194 4.120 -0.000 0.000 0.300 400 V C 1.628 177.834 176.094 0.187 0.000 1.019 400 V CA 1.477 63.970 62.300 0.322 0.000 1.160 400 V CB 0.202 32.150 31.823 0.208 0.000 0.901 400 V HN 1.213 nan 8.190 nan 0.000 0.481 401 T N 4.224 118.880 114.554 0.170 0.000 3.040 401 T HA 0.192 4.542 4.350 -0.000 0.000 0.252 401 T C 0.592 175.339 174.700 0.078 0.000 1.064 401 T CA 0.777 62.934 62.100 0.094 0.000 1.110 401 T CB 0.038 68.945 68.868 0.066 0.000 0.921 401 T HN 0.698 nan 8.240 nan 0.000 0.480 402 K N -0.024 120.435 120.400 0.098 0.000 2.579 402 K HA 0.525 4.845 4.320 -0.000 0.000 0.284 402 K C -1.802 174.847 176.600 0.081 0.000 0.990 402 K CA -0.729 55.597 56.287 0.065 0.000 0.880 402 K CB 2.181 34.706 32.500 0.042 0.000 1.488 402 K HN 0.019 nan 8.250 nan 0.000 0.425 403 I N 2.919 123.502 120.570 0.022 0.000 2.433 403 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 403 I C 0.551 176.641 176.117 -0.044 0.000 1.001 403 I CA -0.649 60.640 61.300 -0.019 0.000 1.119 403 I CB 1.502 39.416 38.000 -0.143 0.000 1.289 403 I HN 0.530 nan 8.210 nan 0.000 0.438 404 L N 5.997 127.208 121.223 -0.020 0.000 1.868 404 L HA 0.092 4.432 4.340 -0.000 0.000 0.222 404 L C 1.085 177.923 176.870 -0.054 0.000 1.108 404 L CA 1.485 56.313 54.840 -0.020 0.000 0.822 404 L CB -0.458 41.605 42.059 0.006 0.000 0.891 404 L HN 0.602 nan 8.230 nan 0.000 0.441 405 E N 0.000 120.176 120.200 -0.040 0.000 2.725 405 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 405 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 405 E CB 0.000 29.721 29.700 0.034 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440