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 2w6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 2.857 124.085 121.223 0.009 0.000 2.513 2 L HA 0.083 4.422 4.340 -0.002 0.000 0.272 2 L C 0.877 177.758 176.870 0.018 0.000 1.187 2 L CA 0.152 55.002 54.840 0.015 0.000 0.895 2 L CB 0.049 42.118 42.059 0.016 0.000 1.147 2 L HN 0.837 nan 8.230 nan 0.000 0.483 3 D N 2.465 122.878 120.400 0.022 0.000 2.117 3 D HA -0.092 4.547 4.640 -0.002 0.000 0.198 3 D C 0.538 176.852 176.300 0.024 0.000 0.982 3 D CA 1.443 55.456 54.000 0.022 0.000 0.828 3 D CB 0.406 41.220 40.800 0.024 0.000 0.967 3 D HN 0.477 nan 8.370 nan 0.000 0.464 4 K N -0.399 120.019 120.400 0.031 0.000 2.550 4 K HA 0.378 4.697 4.320 -0.002 0.000 0.252 4 K C -1.600 175.018 176.600 0.031 0.000 0.943 4 K CA -0.823 55.481 56.287 0.029 0.000 0.806 4 K CB 1.333 33.852 32.500 0.032 0.000 1.289 4 K HN 0.172 nan 8.250 nan 0.000 0.435 5 I N 0.269 120.852 120.570 0.021 0.000 2.730 5 I HA 0.531 4.700 4.170 -0.002 0.000 0.298 5 I C -1.088 175.032 176.117 0.004 0.000 1.089 5 I CA -1.070 60.239 61.300 0.016 0.000 1.041 5 I CB 2.176 40.191 38.000 0.025 0.000 1.235 5 I HN 0.177 nan 8.210 nan 0.000 0.423 6 V N 6.073 125.978 119.914 -0.015 0.000 2.461 6 V HA 0.315 4.434 4.120 -0.002 0.000 0.275 6 V C 0.333 176.437 176.094 0.017 0.000 1.047 6 V CA -0.238 62.055 62.300 -0.012 0.000 0.955 6 V CB 1.149 32.941 31.823 -0.053 0.000 0.988 6 V HN 0.510 nan 8.190 nan 0.000 0.471 7 I N 4.798 125.382 120.570 0.024 0.000 2.269 7 I HA 0.312 4.481 4.170 -0.002 0.000 0.293 7 I C 0.942 177.064 176.117 0.008 0.000 1.106 7 I CA -0.023 61.274 61.300 -0.005 0.000 1.248 7 I CB 0.968 38.943 38.000 -0.041 0.000 1.444 7 I HN 0.675 nan 8.210 nan 0.000 0.497 8 A N 6.156 128.989 122.820 0.021 0.000 3.118 8 A HA 0.336 4.655 4.320 -0.002 0.000 0.256 8 A C 0.172 177.732 177.584 -0.039 0.000 1.667 8 A CA 0.013 52.071 52.037 0.035 0.000 1.338 8 A CB -0.574 18.493 19.000 0.111 0.000 1.127 8 A HN 0.775 nan 8.150 nan 0.000 0.634 9 N N 0.076 118.700 118.700 -0.127 0.000 3.449 9 N HA 0.436 5.175 4.740 -0.002 0.000 0.312 9 N C -0.976 174.239 175.510 -0.491 0.000 1.557 9 N CA -0.378 52.470 53.050 -0.336 0.000 0.864 9 N CB 1.294 39.610 38.487 -0.285 0.000 1.799 9 N HN 0.649 nan 8.380 nan 0.000 0.554 10 R N -0.987 119.152 120.500 -0.602 0.000 2.810 10 R HA 0.699 5.038 4.340 -0.002 0.000 0.266 10 R C 0.540 176.501 176.300 -0.566 0.000 1.061 10 R CA -0.052 55.699 56.100 -0.581 0.000 0.943 10 R CB 0.185 29.972 30.300 -0.855 0.000 1.237 10 R HN 0.673 nan 8.270 nan 0.000 0.459 11 G N 1.062 109.495 108.800 -0.612 0.000 2.582 11 G HA2 -0.473 3.486 3.960 -0.002 0.000 0.288 11 G HA3 -0.473 3.486 3.960 -0.002 0.000 0.288 11 G C 0.698 175.198 174.900 -0.666 0.000 1.247 11 G CA 1.116 45.571 45.100 -1.074 0.000 0.972 11 G HN 1.031 nan 8.290 nan 0.000 0.557 12 E N -0.274 119.717 120.200 -0.348 0.000 2.077 12 E HA 0.006 4.355 4.350 -0.002 0.000 0.193 12 E C 2.484 178.974 176.600 -0.183 0.000 0.989 12 E CA 2.160 58.496 56.400 -0.106 0.000 0.800 12 E CB -0.205 29.487 29.700 -0.012 0.000 0.746 12 E HN 0.808 nan 8.360 nan 0.000 0.452 13 I N 0.755 121.174 120.570 -0.251 0.000 2.394 13 I HA -0.019 4.150 4.170 -0.002 0.000 0.251 13 I C 2.208 178.086 176.117 -0.398 0.000 1.136 13 I CA 1.250 62.363 61.300 -0.311 0.000 1.425 13 I CB -0.621 36.993 38.000 -0.643 0.000 1.079 13 I HN 0.248 nan 8.210 nan 0.000 0.425 14 A N 0.010 122.515 122.820 -0.525 0.000 1.933 14 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 14 A C 2.221 179.492 177.584 -0.522 0.000 1.175 14 A CA 1.817 53.438 52.037 -0.694 0.000 0.628 14 A CB -1.045 17.186 19.000 -1.281 0.000 0.814 14 A HN 0.474 nan 8.150 nan 0.000 0.444 15 L N -0.242 120.764 121.223 -0.363 0.000 2.056 15 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 15 L C 2.407 179.213 176.870 -0.107 0.000 1.078 15 L CA 2.396 57.160 54.840 -0.127 0.000 0.749 15 L CB -0.614 41.412 42.059 -0.055 0.000 0.901 15 L HN 0.425 nan 8.230 nan 0.000 0.433 16 R N 0.111 120.535 120.500 -0.128 0.000 2.083 16 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 16 R C 2.130 178.367 176.300 -0.105 0.000 1.137 16 R CA 2.346 58.401 56.100 -0.075 0.000 0.951 16 R CB -0.815 29.474 30.300 -0.018 0.000 0.851 16 R HN 0.514 nan 8.270 nan 0.000 0.434 17 I N 0.230 120.678 120.570 -0.205 0.000 2.252 17 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 17 I C 2.328 178.366 176.117 -0.131 0.000 1.102 17 I CA 1.046 62.200 61.300 -0.244 0.000 1.385 17 I CB -0.317 37.410 38.000 -0.455 0.000 1.064 17 I HN 0.224 nan 8.210 nan 0.000 0.414 18 L N 0.858 122.020 121.223 -0.102 0.000 2.042 18 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 18 L C 2.796 179.655 176.870 -0.018 0.000 1.076 18 L CA 1.706 56.529 54.840 -0.029 0.000 0.749 18 L CB -0.294 41.781 42.059 0.027 0.000 0.893 18 L HN 0.088 nan 8.230 nan 0.000 0.432 19 R N -0.433 120.054 120.500 -0.021 0.000 2.073 19 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 19 R C 2.353 178.649 176.300 -0.005 0.000 1.134 19 R CA 1.338 57.434 56.100 -0.006 0.000 0.952 19 R CB -0.667 29.633 30.300 -0.001 0.000 0.850 19 R HN 0.556 nan 8.270 nan 0.000 0.433 20 A N 0.660 123.471 122.820 -0.014 0.000 1.908 20 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 20 A C 2.417 179.999 177.584 -0.003 0.000 1.181 20 A CA 1.605 53.638 52.037 -0.007 0.000 0.627 20 A CB -0.901 18.090 19.000 -0.015 0.000 0.818 20 A HN 0.470 nan 8.150 nan 0.000 0.445 21 C N -0.810 118.485 119.300 -0.008 0.000 2.432 21 C HA -0.085 4.374 4.460 -0.002 0.000 0.277 21 C C 2.716 177.708 174.990 0.004 0.000 1.249 21 C CA 1.321 60.340 59.018 0.000 0.000 1.725 21 C CB -1.072 26.667 27.740 -0.001 0.000 2.028 21 C HN 0.625 nan 8.230 nan 0.000 0.477 22 K N 0.596 120.998 120.400 0.003 0.000 2.063 22 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 22 K C 1.901 178.504 176.600 0.006 0.000 1.048 22 K CA 1.550 57.840 56.287 0.005 0.000 0.928 22 K CB -0.247 32.257 32.500 0.006 0.000 0.713 22 K HN 0.605 nan 8.250 nan 0.000 0.442 23 E N 0.431 120.634 120.200 0.006 0.000 2.153 23 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 23 E C 1.557 178.161 176.600 0.007 0.000 0.988 23 E CA 0.807 57.212 56.400 0.008 0.000 0.811 23 E CB 0.061 29.766 29.700 0.009 0.000 0.746 23 E HN 0.268 nan 8.360 nan 0.000 0.466 24 L N -0.563 120.664 121.223 0.007 0.000 2.607 24 L HA 0.194 4.533 4.340 -0.002 0.000 0.228 24 L C 1.190 178.064 176.870 0.007 0.000 1.123 24 L CA 0.167 55.011 54.840 0.007 0.000 0.890 24 L CB 0.266 42.329 42.059 0.008 0.000 1.103 24 L HN 0.237 nan 8.230 nan 0.000 0.468 25 G N 1.259 110.063 108.800 0.007 0.000 2.160 25 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.251 25 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.251 25 G C 0.218 175.123 174.900 0.008 0.000 1.008 25 G CA -0.062 45.042 45.100 0.007 0.000 0.724 25 G HN 0.331 nan 8.290 nan 0.000 0.514 26 I N 0.642 121.218 120.570 0.009 0.000 2.371 26 I HA 0.224 4.393 4.170 -0.002 0.000 0.290 26 I C 0.958 177.081 176.117 0.011 0.000 1.028 26 I CA -0.465 60.842 61.300 0.011 0.000 1.345 26 I CB 0.871 38.879 38.000 0.013 0.000 1.407 26 I HN -0.005 nan 8.210 nan 0.000 0.501 27 K N 4.279 124.687 120.400 0.013 0.000 2.382 27 K HA 0.211 4.530 4.320 -0.002 0.000 0.275 27 K C 0.113 176.722 176.600 0.014 0.000 1.009 27 K CA -0.131 56.163 56.287 0.012 0.000 0.970 27 K CB 0.567 33.075 32.500 0.014 0.000 0.934 27 K HN 0.675 nan 8.250 nan 0.000 0.479 28 T N -1.724 112.838 114.554 0.013 0.000 2.823 28 T HA 0.456 4.805 4.350 -0.002 0.000 0.279 28 T C -0.363 174.348 174.700 0.018 0.000 0.998 28 T CA -0.962 61.149 62.100 0.018 0.000 0.994 28 T CB 1.234 70.116 68.868 0.024 0.000 0.960 28 T HN 0.138 nan 8.240 nan 0.000 0.448 29 V N 2.406 122.333 119.914 0.021 0.000 2.350 29 V HA 0.677 4.796 4.120 -0.002 0.000 0.285 29 V C 0.349 176.469 176.094 0.044 0.000 1.014 29 V CA -1.021 61.290 62.300 0.019 0.000 0.831 29 V CB 1.018 32.840 31.823 -0.000 0.000 1.000 29 V HN 1.232 nan 8.190 nan 0.000 0.433 30 A N 5.529 128.381 122.820 0.054 0.000 2.316 30 A HA 0.660 4.979 4.320 -0.002 0.000 0.311 30 A C 0.004 177.667 177.584 0.131 0.000 1.339 30 A CA -0.443 51.656 52.037 0.103 0.000 0.960 30 A CB 0.455 19.426 19.000 -0.048 0.000 1.152 30 A HN 1.171 nan 8.150 nan 0.000 0.547 31 V N 2.343 122.322 119.914 0.109 0.000 2.498 31 V HA 0.730 4.849 4.120 -0.002 0.000 0.279 31 V C -0.294 175.866 176.094 0.110 0.000 1.048 31 V CA -0.216 62.094 62.300 0.017 0.000 0.967 31 V CB -0.028 31.765 31.823 -0.049 0.000 0.988 31 V HN 1.051 nan 8.190 nan 0.000 0.473 32 H N 1.599 120.635 119.070 -0.056 0.000 3.012 32 H HA 0.791 5.346 4.556 -0.002 0.000 0.367 32 H C -0.099 175.089 175.328 -0.233 0.000 1.211 32 H CA -0.180 55.843 56.048 -0.041 0.000 1.139 32 H CB 1.135 30.920 29.762 0.038 0.000 1.838 32 H HN 0.897 nan 8.280 nan 0.000 0.550 33 S N 0.557 116.131 115.700 -0.209 0.000 2.608 33 S HA 0.082 4.551 4.470 -0.002 0.000 0.261 33 S C 1.244 175.908 174.600 0.105 0.000 1.314 33 S CA -0.113 57.985 58.200 -0.170 0.000 0.992 33 S CB 0.829 63.987 63.200 -0.069 0.000 0.935 33 S HN 1.042 nan 8.310 nan 0.000 0.564 34 S N 0.385 116.104 115.700 0.031 0.000 2.447 34 S HA -0.003 4.466 4.470 -0.002 0.000 0.233 34 S C 1.670 176.348 174.600 0.130 0.000 1.006 34 S CA 0.462 58.712 58.200 0.083 0.000 0.957 34 S CB -0.909 62.295 63.200 0.005 0.000 0.773 34 S HN 1.102 nan 8.310 nan 0.000 0.507 35 A N 0.917 123.832 122.820 0.159 0.000 2.169 35 A HA 0.185 4.504 4.320 -0.002 0.000 0.212 35 A C 1.168 178.919 177.584 0.277 0.000 1.153 35 A CA 0.630 52.802 52.037 0.225 0.000 0.756 35 A CB -0.045 19.133 19.000 0.297 0.000 0.813 35 A HN 0.394 nan 8.150 nan 0.000 0.471 36 D N -0.811 119.756 120.400 0.279 0.000 2.501 36 D HA 0.160 4.799 4.640 -0.002 0.000 0.226 36 D C 1.401 177.736 176.300 0.059 0.000 1.198 36 D CA -0.073 54.074 54.000 0.245 0.000 0.830 36 D CB 0.086 41.057 40.800 0.286 0.000 1.014 36 D HN 0.351 nan 8.370 nan 0.000 0.496 37 R N 0.277 120.788 120.500 0.018 0.000 2.152 37 R HA -0.056 4.283 4.340 -0.002 0.000 0.232 37 R C 0.289 176.514 176.300 -0.125 0.000 1.117 37 R CA 0.886 56.868 56.100 -0.197 0.000 0.981 37 R CB 0.207 30.495 30.300 -0.020 0.000 0.870 37 R HN 0.065 nan 8.270 nan 0.000 0.451 38 D N 0.330 120.769 120.400 0.066 0.000 2.424 38 D HA 0.109 4.748 4.640 -0.002 0.000 0.220 38 D C 0.105 176.585 176.300 0.300 0.000 1.150 38 D CA -0.024 54.084 54.000 0.180 0.000 0.831 38 D CB 0.313 41.279 40.800 0.277 0.000 0.981 38 D HN 0.102 nan 8.370 nan 0.000 0.500 39 L N 1.358 122.690 121.223 0.183 0.000 2.514 39 L HA -0.015 4.324 4.340 -0.002 0.000 0.280 39 L C 2.072 178.989 176.870 0.078 0.000 1.223 39 L CA 0.155 55.086 54.840 0.153 0.000 0.864 39 L CB 1.043 43.166 42.059 0.106 0.000 1.118 39 L HN -0.109 nan 8.230 nan 0.000 0.494 40 K N 2.336 122.815 120.400 0.132 0.000 2.044 40 K HA -0.244 4.075 4.320 -0.002 0.000 0.210 40 K C 2.089 178.697 176.600 0.013 0.000 1.049 40 K CA 1.935 58.258 56.287 0.060 0.000 0.927 40 K CB -0.111 32.441 32.500 0.088 0.000 0.713 40 K HN 0.831 nan 8.250 nan 0.000 0.443 41 H N -0.248 118.799 119.070 -0.039 0.000 2.423 41 H HA -0.056 4.499 4.556 -0.002 0.000 0.297 41 H C 1.901 177.200 175.328 -0.049 0.000 1.075 41 H CA 1.350 57.366 56.048 -0.053 0.000 1.342 41 H CB -0.585 29.131 29.762 -0.078 0.000 1.395 41 H HN 0.055 nan 8.280 nan 0.000 0.530 42 V N 1.886 121.316 119.914 -0.807 0.000 2.343 42 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 42 V C 3.103 179.031 176.094 -0.277 0.000 1.051 42 V CA 1.680 63.626 62.300 -0.591 0.000 1.036 42 V CB -0.624 30.872 31.823 -0.546 0.000 0.654 42 V HN 0.287 nan 8.190 nan 0.000 0.451 43 L N -0.893 120.213 121.223 -0.194 0.000 2.201 43 L HA -0.089 4.250 4.340 -0.002 0.000 0.212 43 L C 2.086 178.901 176.870 -0.092 0.000 1.105 43 L CA 1.168 55.934 54.840 -0.123 0.000 0.775 43 L CB -0.354 41.641 42.059 -0.108 0.000 0.913 43 L HN 0.307 nan 8.230 nan 0.000 0.440 44 L N -0.675 120.497 121.223 -0.084 0.000 2.529 44 L HA 0.228 4.567 4.340 -0.002 0.000 0.223 44 L C 1.300 178.149 176.870 -0.036 0.000 1.113 44 L CA -0.497 54.315 54.840 -0.046 0.000 0.861 44 L CB -0.174 41.873 42.059 -0.021 0.000 1.012 44 L HN 0.091 nan 8.230 nan 0.000 0.461 45 A N 0.001 122.786 122.820 -0.057 0.000 2.386 45 A HA 0.073 4.392 4.320 -0.002 0.000 0.248 45 A C 0.704 178.275 177.584 -0.022 0.000 1.082 45 A CA -0.336 51.682 52.037 -0.032 0.000 0.789 45 A CB 0.297 19.269 19.000 -0.046 0.000 1.025 45 A HN 0.139 nan 8.150 nan 0.000 0.490 46 D N 0.429 120.824 120.400 -0.007 0.000 2.117 46 D HA -0.036 4.603 4.640 -0.002 0.000 0.198 46 D C 0.284 176.582 176.300 -0.003 0.000 0.982 46 D CA 1.459 55.456 54.000 -0.004 0.000 0.828 46 D CB 0.260 41.061 40.800 0.002 0.000 0.967 46 D HN 0.738 nan 8.370 nan 0.000 0.464 47 E N -0.673 119.527 120.200 -0.000 0.000 2.317 47 E HA 0.405 4.754 4.350 -0.002 0.000 0.270 47 E C -0.718 175.889 176.600 0.011 0.000 0.885 47 E CA -0.545 55.857 56.400 0.004 0.000 0.760 47 E CB 2.555 32.258 29.700 0.006 0.000 1.227 47 E HN -0.028 nan 8.360 nan 0.000 0.434 48 T N -1.722 112.847 114.554 0.025 0.000 2.893 48 T HA 0.647 4.996 4.350 -0.002 0.000 0.293 48 T C -0.823 173.910 174.700 0.056 0.000 1.027 48 T CA -0.710 61.433 62.100 0.072 0.000 0.988 48 T CB 1.225 70.156 68.868 0.105 0.000 1.043 48 T HN 0.132 nan 8.240 nan 0.000 0.461 49 V N 2.185 122.106 119.914 0.012 0.000 2.482 49 V HA 0.404 4.523 4.120 -0.002 0.000 0.295 49 V C 0.253 176.127 176.094 -0.367 0.000 1.026 49 V CA -1.177 61.058 62.300 -0.108 0.000 0.856 49 V CB 1.371 33.137 31.823 -0.095 0.000 1.001 49 V HN 1.277 nan 8.190 nan 0.000 0.424 50 C N 7.008 126.040 119.300 -0.446 0.000 2.555 50 C HA 0.407 4.866 4.460 -0.002 0.000 0.385 50 C C 1.726 176.489 174.990 -0.378 0.000 1.296 50 C CA -0.259 58.357 59.018 -0.670 0.000 1.757 50 C CB -1.344 26.169 27.740 -0.378 0.000 2.445 50 C HN 0.884 nan 8.230 nan 0.000 0.571 51 I N 4.334 124.665 120.570 -0.399 0.000 3.883 51 I HA 0.505 4.674 4.170 -0.002 0.000 0.326 51 I C 0.899 176.868 176.117 -0.246 0.000 1.283 51 I CA 0.506 61.637 61.300 -0.282 0.000 1.161 51 I CB -0.425 37.404 38.000 -0.285 0.000 1.012 51 I HN 0.754 nan 8.210 nan 0.000 0.421 52 G N 1.355 110.003 108.800 -0.254 0.000 2.324 52 G HA2 0.250 4.209 3.960 -0.002 0.000 0.293 52 G HA3 0.250 4.209 3.960 -0.002 0.000 0.293 52 G C -3.286 171.510 174.900 -0.172 0.000 1.297 52 G CA -0.720 44.265 45.100 -0.191 0.000 0.853 52 G HN -0.114 nan 8.290 nan 0.000 0.535 53 P HA 0.397 nan 4.420 nan 0.000 0.277 53 P C 1.202 178.404 177.300 -0.163 0.000 1.276 53 P CA 0.724 63.744 63.100 -0.133 0.000 0.788 53 P CB 0.852 32.479 31.700 -0.121 0.000 1.114 54 A N 0.479 123.153 122.820 -0.245 0.000 1.873 54 A HA -0.059 4.259 4.320 -0.002 0.000 0.218 54 A C -1.097 176.313 177.584 -0.290 0.000 1.193 54 A CA 1.527 53.339 52.037 -0.375 0.000 0.629 54 A CB -2.682 15.661 19.000 -1.095 0.000 0.826 54 A HN 0.538 nan 8.150 nan 0.000 0.447 55 P HA 0.126 nan 4.420 nan 0.000 0.264 55 P C 0.585 177.918 177.300 0.054 0.000 1.193 55 P CA 0.456 63.498 63.100 -0.095 0.000 0.763 55 P CB 0.801 32.462 31.700 -0.065 0.000 0.810 56 S N 2.004 117.835 115.700 0.218 0.000 2.400 56 S HA -0.147 4.322 4.470 -0.002 0.000 0.232 56 S C 1.880 176.562 174.600 0.136 0.000 1.025 56 S CA 1.097 59.483 58.200 0.310 0.000 0.993 56 S CB -0.699 62.826 63.200 0.542 0.000 0.808 56 S HN 0.421 nan 8.310 nan 0.000 0.478 57 V N 1.410 121.382 119.914 0.097 0.000 2.469 57 V HA -0.117 4.002 4.120 -0.002 0.000 0.251 57 V C 1.788 177.877 176.094 -0.007 0.000 1.064 57 V CA 1.662 63.992 62.300 0.049 0.000 1.066 57 V CB -0.253 31.596 31.823 0.043 0.000 0.667 57 V HN 0.328 nan 8.190 nan 0.000 0.461 58 K N -0.625 119.753 120.400 -0.036 0.000 2.358 58 K HA 0.177 4.496 4.320 -0.002 0.000 0.197 58 K C 1.449 177.962 176.600 -0.145 0.000 1.025 58 K CA 0.815 57.056 56.287 -0.078 0.000 1.104 58 K CB 0.684 33.139 32.500 -0.074 0.000 0.855 58 K HN 0.740 nan 8.250 nan 0.000 0.531 59 S N -1.208 114.377 115.700 -0.191 0.000 3.517 59 S HA 0.042 4.511 4.470 -0.002 0.000 0.173 59 S C 1.501 175.826 174.600 -0.458 0.000 0.785 59 S CA -0.283 57.675 58.200 -0.403 0.000 0.932 59 S CB -0.586 62.257 63.200 -0.596 0.000 1.213 59 S HN 0.075 nan 8.310 nan 0.000 0.772 60 Y N 2.249 122.382 120.300 -0.279 0.000 2.571 60 Y HA 0.404 4.952 4.550 -0.003 0.000 0.294 60 Y C 1.774 177.454 175.900 -0.367 0.000 1.141 60 Y CA 0.358 58.135 58.100 -0.538 0.000 1.308 60 Y CB -0.457 37.213 38.460 -1.317 0.000 1.002 60 Y HN 0.235 nan 8.280 nan 0.000 0.551 61 L N -0.544 120.643 121.223 -0.060 0.000 2.693 61 L HA 0.131 4.470 4.340 -0.002 0.000 0.235 61 L C 0.598 177.414 176.870 -0.089 0.000 1.127 61 L CA -0.120 54.701 54.840 -0.032 0.000 0.914 61 L CB -0.021 42.089 42.059 0.085 0.000 1.193 61 L HN -0.015 nan 8.230 nan 0.000 0.502 62 N N 1.655 120.287 118.700 -0.115 0.000 2.605 62 N HA 0.126 4.864 4.740 -0.002 0.000 0.258 62 N C 1.040 176.507 175.510 -0.072 0.000 1.156 62 N CA 0.182 53.179 53.050 -0.088 0.000 1.008 62 N CB 0.425 38.847 38.487 -0.107 0.000 1.354 62 N HN 0.201 nan 8.380 nan 0.000 0.509 63 I N 3.919 124.470 120.570 -0.031 0.000 2.127 63 I HA -0.216 3.953 4.170 -0.002 0.000 0.241 63 I C -0.668 175.516 176.117 0.113 0.000 1.075 63 I CA 1.110 62.457 61.300 0.078 0.000 1.334 63 I CB -1.055 37.048 38.000 0.172 0.000 1.040 63 I HN 0.392 nan 8.210 nan 0.000 0.405 64 P HA -0.201 nan 4.420 nan 0.000 0.216 64 P C 1.450 178.763 177.300 0.021 0.000 1.153 64 P CA 1.981 65.110 63.100 0.048 0.000 0.858 64 P CB -0.049 31.666 31.700 0.026 0.000 0.789 65 A N -1.025 121.787 122.820 -0.014 0.000 1.930 65 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 65 A C 2.198 179.751 177.584 -0.052 0.000 1.175 65 A CA 1.358 53.365 52.037 -0.050 0.000 0.627 65 A CB -1.553 17.391 19.000 -0.093 0.000 0.815 65 A HN 0.116 nan 8.150 nan 0.000 0.443 66 I N -0.443 120.110 120.570 -0.027 0.000 2.252 66 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 66 I C 2.236 178.347 176.117 -0.010 0.000 1.102 66 I CA 1.178 62.474 61.300 -0.005 0.000 1.385 66 I CB -0.235 37.799 38.000 0.057 0.000 1.064 66 I HN 0.281 nan 8.210 nan 0.000 0.414 67 I N -0.152 120.440 120.570 0.036 0.000 2.315 67 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 67 I C 2.564 178.645 176.117 -0.060 0.000 1.117 67 I CA 1.066 62.345 61.300 -0.035 0.000 1.404 67 I CB -0.252 37.799 38.000 0.085 0.000 1.071 67 I HN 0.127 nan 8.210 nan 0.000 0.419 68 S N 0.755 116.448 115.700 -0.012 0.000 2.368 68 S HA -0.176 4.293 4.470 -0.002 0.000 0.225 68 S C 2.277 176.854 174.600 -0.039 0.000 1.030 68 S CA 1.344 59.541 58.200 -0.005 0.000 0.999 68 S CB -0.336 62.861 63.200 -0.006 0.000 0.844 68 S HN 0.546 nan 8.310 nan 0.000 0.459 69 A N 1.598 124.375 122.820 -0.072 0.000 1.908 69 A HA 0.034 4.353 4.320 -0.002 0.000 0.218 69 A C 2.359 179.876 177.584 -0.112 0.000 1.181 69 A CA 1.811 53.799 52.037 -0.083 0.000 0.627 69 A CB -1.110 17.835 19.000 -0.090 0.000 0.818 69 A HN 0.526 nan 8.150 nan 0.000 0.445 70 A N -0.343 122.342 122.820 -0.226 0.000 1.902 70 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 70 A C 1.952 179.415 177.584 -0.201 0.000 1.181 70 A CA 1.641 53.434 52.037 -0.408 0.000 0.623 70 A CB -0.511 17.870 19.000 -1.032 0.000 0.818 70 A HN 0.647 nan 8.150 nan 0.000 0.443 71 E N -0.333 119.848 120.200 -0.032 0.000 2.031 71 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 71 E C 1.967 178.637 176.600 0.116 0.000 0.994 71 E CA 1.577 58.117 56.400 0.234 0.000 0.800 71 E CB -0.434 29.404 29.700 0.229 0.000 0.752 71 E HN 0.871 nan 8.360 nan 0.000 0.447 72 I N -0.250 120.348 120.570 0.046 0.000 2.394 72 I HA -0.149 4.020 4.170 -0.002 0.000 0.251 72 I C 2.327 178.460 176.117 0.026 0.000 1.136 72 I CA 1.709 63.027 61.300 0.030 0.000 1.425 72 I CB -0.663 37.341 38.000 0.007 0.000 1.079 72 I HN -0.056 nan 8.210 nan 0.000 0.425 73 T N -2.125 112.440 114.554 0.018 0.000 3.100 73 T HA 0.392 4.741 4.350 -0.002 0.000 0.253 73 T C 1.634 176.357 174.700 0.039 0.000 1.118 73 T CA 0.251 62.362 62.100 0.017 0.000 1.058 73 T CB -0.427 68.441 68.868 -0.001 0.000 0.953 73 T HN 0.888 nan 8.240 nan 0.000 0.515 74 G N 1.483 110.327 108.800 0.073 0.000 2.198 74 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.257 74 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.257 74 G C 0.255 175.225 174.900 0.116 0.000 1.042 74 G CA -0.065 45.097 45.100 0.103 0.000 0.791 74 G HN 1.137 nan 8.290 nan 0.000 0.502 75 A N -0.933 121.953 122.820 0.109 0.000 2.366 75 A HA 0.758 5.077 4.320 -0.002 0.000 0.249 75 A C 1.665 179.392 177.584 0.239 0.000 1.084 75 A CA 0.671 52.764 52.037 0.093 0.000 0.794 75 A CB 0.957 19.949 19.000 -0.014 0.000 1.034 75 A HN 1.635 nan 8.150 nan 0.000 0.491 76 V N -2.748 117.282 119.914 0.194 0.000 3.645 76 V HA 0.642 4.761 4.120 -0.002 0.000 0.275 76 V C 0.541 176.792 176.094 0.261 0.000 1.356 76 V CA 0.875 63.325 62.300 0.250 0.000 1.051 76 V CB -0.843 31.049 31.823 0.114 0.000 0.828 76 V HN 1.711 nan 8.190 nan 0.000 0.441 77 A N 0.027 122.937 122.820 0.150 0.000 2.606 77 A HA 0.874 5.193 4.320 -0.002 0.000 0.293 77 A C -1.368 176.217 177.584 0.002 0.000 1.082 77 A CA -0.631 51.454 52.037 0.081 0.000 0.685 77 A CB 1.719 20.738 19.000 0.033 0.000 1.284 77 A HN 0.299 nan 8.150 nan 0.000 0.408 78 I N 1.693 122.248 120.570 -0.026 0.000 2.478 78 I HA 0.298 4.467 4.170 -0.002 0.000 0.287 78 I C -0.926 175.131 176.117 -0.100 0.000 1.042 78 I CA -0.483 60.800 61.300 -0.028 0.000 1.067 78 I CB 1.942 39.955 38.000 0.020 0.000 1.233 78 I HN 0.726 nan 8.210 nan 0.000 0.431 79 H N 8.622 127.613 119.070 -0.131 0.000 2.556 79 H HA 0.343 4.897 4.556 -0.002 0.000 0.310 79 H C -2.056 173.195 175.328 -0.130 0.000 1.057 79 H CA -2.269 53.666 56.048 -0.188 0.000 1.264 79 H CB 1.951 31.624 29.762 -0.148 0.000 1.404 79 H HN 0.324 nan 8.280 nan 0.000 0.462 80 P HA 0.085 nan 4.420 nan 0.000 0.245 80 P C 0.841 178.229 177.300 0.147 0.000 1.206 80 P CA 0.953 64.155 63.100 0.169 0.000 0.781 80 P CB 0.735 32.569 31.700 0.223 0.000 0.994 81 G N 1.040 109.967 108.800 0.212 0.000 2.574 81 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.286 81 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.286 81 G C -0.507 174.417 174.900 0.040 0.000 1.212 81 G CA 0.502 45.570 45.100 -0.055 0.000 0.979 81 G HN 0.439 nan 8.290 nan 0.000 0.557 82 Y N -1.186 119.155 120.300 0.068 0.000 2.621 82 Y HA 0.710 5.258 4.550 -0.002 0.000 0.334 82 Y C 1.089 176.994 175.900 0.008 0.000 1.074 82 Y CA -0.462 57.669 58.100 0.052 0.000 1.149 82 Y CB 0.638 39.116 38.460 0.029 0.000 1.302 82 Y HN 2.549 nan 8.280 nan 0.000 0.501 83 G N 0.962 109.913 108.800 0.252 0.000 2.569 83 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.259 83 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.259 83 G C 0.199 175.117 174.900 0.030 0.000 1.263 83 G CA 0.489 45.594 45.100 0.009 0.000 0.928 83 G HN 1.256 nan 8.290 nan 0.000 0.572 84 F N -1.706 118.288 119.950 0.074 0.000 2.766 84 F HA -0.337 4.188 4.527 -0.002 0.000 0.232 84 F C 2.303 178.116 175.800 0.023 0.000 1.449 84 F CA 2.469 60.491 58.000 0.037 0.000 1.899 84 F CB -1.161 37.838 39.000 -0.002 0.000 0.502 84 F HN 0.424 nan 8.300 nan 0.000 0.307 85 L N 0.272 121.621 121.223 0.211 0.000 2.728 85 L HA 0.143 4.482 4.340 -0.002 0.000 0.238 85 L C 1.887 178.933 176.870 0.293 0.000 1.143 85 L CA 0.581 55.468 54.840 0.078 0.000 0.937 85 L CB -0.131 41.666 42.059 -0.438 0.000 1.225 85 L HN 0.508 nan 8.230 nan 0.000 0.507 86 S N -0.444 115.436 115.700 0.300 0.000 2.399 86 S HA -0.115 4.353 4.470 -0.002 0.000 0.231 86 S C 1.339 176.154 174.600 0.358 0.000 1.022 86 S CA 0.921 59.342 58.200 0.367 0.000 0.983 86 S CB -0.058 63.297 63.200 0.258 0.000 0.803 86 S HN 0.404 nan 8.310 nan 0.000 0.480 87 E N 1.425 121.768 120.200 0.238 0.000 2.499 87 E HA 0.230 4.579 4.350 -0.002 0.000 0.199 87 E C -0.483 176.193 176.600 0.127 0.000 1.016 87 E CA -0.180 56.320 56.400 0.167 0.000 0.933 87 E CB -0.144 29.623 29.700 0.112 0.000 1.050 87 E HN 0.441 nan 8.360 nan 0.000 0.462 88 N N 1.274 120.073 118.700 0.165 0.000 2.521 88 N HA 0.148 4.887 4.740 -0.002 0.000 0.236 88 N C 0.693 176.240 175.510 0.062 0.000 1.067 88 N CA 0.034 53.162 53.050 0.129 0.000 0.939 88 N CB 1.172 39.760 38.487 0.168 0.000 1.201 88 N HN -0.024 nan 8.380 nan 0.000 0.511 89 A N 4.229 127.050 122.820 0.001 0.000 1.933 89 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 89 A C 1.833 179.365 177.584 -0.086 0.000 1.175 89 A CA 1.176 53.166 52.037 -0.079 0.000 0.628 89 A CB -0.188 18.782 19.000 -0.050 0.000 0.814 89 A HN 0.644 nan 8.150 nan 0.000 0.444 90 N N -0.950 117.745 118.700 -0.008 0.000 2.166 90 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 90 N C 1.409 176.940 175.510 0.035 0.000 1.019 90 N CA 1.409 54.465 53.050 0.010 0.000 0.856 90 N CB -0.631 37.883 38.487 0.046 0.000 0.993 90 N HN 0.640 nan 8.380 nan 0.000 0.426 91 F N 1.529 121.429 119.950 -0.083 0.000 2.075 91 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 91 F C 2.201 177.889 175.800 -0.186 0.000 1.113 91 F CA 1.435 59.391 58.000 -0.073 0.000 1.218 91 F CB -0.141 38.858 39.000 -0.001 0.000 0.984 91 F HN 0.041 nan 8.300 nan 0.000 0.472 92 A N -0.061 122.388 122.820 -0.618 0.000 1.908 92 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 92 A C 2.102 179.365 177.584 -0.536 0.000 1.181 92 A CA 2.026 53.411 52.037 -1.086 0.000 0.627 92 A CB -1.064 17.111 19.000 -1.375 0.000 0.818 92 A HN 0.605 nan 8.150 nan 0.000 0.445 93 E N -0.582 119.424 120.200 -0.324 0.000 2.051 93 E HA -0.234 4.115 4.350 -0.002 0.000 0.192 93 E C 2.295 178.810 176.600 -0.142 0.000 0.991 93 E CA 1.421 57.712 56.400 -0.183 0.000 0.799 93 E CB -0.138 29.493 29.700 -0.115 0.000 0.748 93 E HN 0.742 nan 8.360 nan 0.000 0.449 94 Q N -0.211 119.509 119.800 -0.134 0.000 2.084 94 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 94 Q C 2.356 178.306 176.000 -0.083 0.000 0.978 94 Q CA 1.497 57.256 55.803 -0.073 0.000 0.844 94 Q CB 0.030 28.765 28.738 -0.005 0.000 0.898 94 Q HN 0.228 nan 8.270 nan 0.000 0.426 95 V N 1.553 121.336 119.914 -0.219 0.000 2.287 95 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 95 V C 2.191 178.304 176.094 0.030 0.000 1.053 95 V CA 1.867 64.100 62.300 -0.112 0.000 1.027 95 V CB -0.489 31.170 31.823 -0.274 0.000 0.646 95 V HN 0.343 nan 8.190 nan 0.000 0.447 96 E N -0.233 119.937 120.200 -0.050 0.000 2.106 96 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 96 E C 2.351 178.923 176.600 -0.048 0.000 0.984 96 E CA 0.884 57.264 56.400 -0.033 0.000 0.806 96 E CB -0.323 29.342 29.700 -0.058 0.000 0.750 96 E HN 0.476 nan 8.360 nan 0.000 0.458 97 R N 0.648 121.118 120.500 -0.050 0.000 2.096 97 R HA -0.048 4.291 4.340 -0.002 0.000 0.235 97 R C 2.125 178.398 176.300 -0.046 0.000 1.127 97 R CA 1.271 57.344 56.100 -0.045 0.000 0.968 97 R CB 0.011 30.291 30.300 -0.035 0.000 0.861 97 R HN -0.014 nan 8.270 nan 0.000 0.440 98 S N -1.119 114.575 115.700 -0.012 0.000 2.555 98 S HA 0.062 4.531 4.470 -0.002 0.000 0.230 98 S C 1.029 175.475 174.600 -0.257 0.000 0.978 98 S CA 0.817 59.011 58.200 -0.010 0.000 0.934 98 S CB 0.710 64.030 63.200 0.201 0.000 0.766 98 S HN 0.701 nan 8.310 nan 0.000 0.533 99 G N 0.448 109.095 108.800 -0.256 0.000 2.144 99 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 99 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 99 G C -0.115 174.490 174.900 -0.493 0.000 0.988 99 G CA -0.508 44.358 45.100 -0.391 0.000 0.659 99 G HN 0.396 nan 8.290 nan 0.000 0.522 100 F N 0.203 120.137 119.950 -0.028 0.000 2.483 100 F HA 0.731 5.257 4.527 -0.001 0.000 0.329 100 F C 1.029 176.818 175.800 -0.017 0.000 1.064 100 F CA -1.401 56.586 58.000 -0.020 0.000 0.986 100 F CB 1.022 40.012 39.000 -0.017 0.000 1.218 100 F HN -0.072 nan 8.300 nan 0.000 0.484 101 I N 2.196 122.881 120.570 0.192 0.000 2.371 101 I HA 0.097 4.266 4.170 -0.002 0.000 0.290 101 I C -0.616 175.564 176.117 0.105 0.000 1.028 101 I CA -0.268 61.093 61.300 0.103 0.000 1.345 101 I CB 0.578 38.607 38.000 0.048 0.000 1.407 101 I HN 0.419 nan 8.210 nan 0.000 0.501 102 F N 7.608 127.521 119.950 -0.062 0.000 2.411 102 F HA 0.424 4.949 4.527 -0.002 0.000 0.355 102 F C 0.280 176.013 175.800 -0.111 0.000 1.117 102 F CA -0.501 57.437 58.000 -0.103 0.000 1.139 102 F CB 0.576 39.492 39.000 -0.141 0.000 1.120 102 F HN 0.271 nan 8.300 nan 0.000 0.493 103 I N 7.189 127.380 120.570 -0.632 0.000 2.357 103 I HA 0.398 4.567 4.170 -0.002 0.000 0.300 103 I C 0.618 176.319 176.117 -0.694 0.000 1.159 103 I CA 0.515 61.465 61.300 -0.584 0.000 1.339 103 I CB -0.784 36.822 38.000 -0.656 0.000 1.458 103 I HN 0.803 nan 8.210 nan 0.000 0.577 104 G N 6.703 115.332 108.800 -0.285 0.000 2.323 104 G HA2 0.282 4.241 3.960 -0.002 0.000 0.291 104 G HA3 0.282 4.241 3.960 -0.002 0.000 0.291 104 G C -3.289 171.615 174.900 0.007 0.000 1.278 104 G CA -0.740 44.323 45.100 -0.063 0.000 0.860 104 G HN 0.203 nan 8.290 nan 0.000 0.504 105 P HA 0.375 nan 4.420 nan 0.000 0.289 105 P C -0.500 176.762 177.300 -0.064 0.000 1.299 105 P CA -0.585 62.390 63.100 -0.209 0.000 0.766 105 P CB 0.453 31.904 31.700 -0.417 0.000 1.226 106 K N -0.167 120.169 120.400 -0.107 0.000 2.414 106 K HA 0.130 4.449 4.320 -0.002 0.000 0.272 106 K C 1.469 178.013 176.600 -0.093 0.000 0.993 106 K CA 0.223 56.462 56.287 -0.079 0.000 0.964 106 K CB -0.177 32.281 32.500 -0.070 0.000 0.925 106 K HN 0.471 nan 8.250 nan 0.000 0.487 107 A N 3.231 125.975 122.820 -0.127 0.000 1.908 107 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 107 A C 1.941 179.473 177.584 -0.087 0.000 1.181 107 A CA 1.840 53.786 52.037 -0.153 0.000 0.627 107 A CB -0.368 18.528 19.000 -0.173 0.000 0.818 107 A HN 0.856 nan 8.150 nan 0.000 0.445 108 E N -0.973 119.189 120.200 -0.064 0.000 2.118 108 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 108 E C 2.042 178.629 176.600 -0.022 0.000 0.992 108 E CA 1.686 58.062 56.400 -0.039 0.000 0.804 108 E CB -0.250 29.431 29.700 -0.032 0.000 0.741 108 E HN 0.670 nan 8.360 nan 0.000 0.458 109 T N 0.956 115.498 114.554 -0.020 0.000 2.812 109 T HA -0.073 4.276 4.350 -0.002 0.000 0.264 109 T C 1.961 176.682 174.700 0.036 0.000 1.042 109 T CA 0.720 62.831 62.100 0.018 0.000 1.140 109 T CB -0.133 68.742 68.868 0.011 0.000 0.870 109 T HN 0.109 nan 8.240 nan 0.000 0.445 110 I N 0.866 121.442 120.570 0.011 0.000 2.163 110 I HA -0.216 3.953 4.170 -0.002 0.000 0.243 110 I C 2.835 178.957 176.117 0.009 0.000 1.085 110 I CA 1.408 62.722 61.300 0.024 0.000 1.347 110 I CB -0.364 37.632 38.000 -0.006 0.000 1.044 110 I HN 0.112 nan 8.210 nan 0.000 0.408 111 R N 0.801 121.294 120.500 -0.012 0.000 2.091 111 R HA -0.222 4.117 4.340 -0.002 0.000 0.238 111 R C 2.372 178.666 176.300 -0.011 0.000 1.136 111 R CA 1.571 57.662 56.100 -0.014 0.000 0.959 111 R CB -0.320 29.967 30.300 -0.021 0.000 0.856 111 R HN 0.225 nan 8.270 nan 0.000 0.437 112 L N 0.396 121.615 121.223 -0.006 0.000 2.012 112 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 112 L C 1.906 178.770 176.870 -0.010 0.000 1.073 112 L CA 1.871 56.707 54.840 -0.008 0.000 0.748 112 L CB -0.288 41.771 42.059 -0.000 0.000 0.891 112 L HN 0.240 nan 8.230 nan 0.000 0.431 113 M N -0.856 118.745 119.600 0.002 0.000 2.419 113 M HA 0.098 4.577 4.480 -0.002 0.000 0.264 113 M C 2.133 178.423 176.300 -0.017 0.000 1.082 113 M CA 1.099 56.397 55.300 -0.003 0.000 1.119 113 M CB -1.951 30.653 32.600 0.006 0.000 1.398 113 M HN 0.407 nan 8.290 nan 0.000 0.453 114 G N -0.347 108.441 108.800 -0.020 0.000 2.572 114 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.216 114 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.216 114 G C 0.297 175.159 174.900 -0.063 0.000 1.133 114 G CA 0.095 45.169 45.100 -0.043 0.000 0.791 114 G HN 0.387 nan 8.290 nan 0.000 0.538 115 D N 0.014 120.386 120.400 -0.047 0.000 2.456 115 D HA 0.298 4.937 4.640 -0.002 0.000 0.219 115 D C 1.248 177.507 176.300 -0.069 0.000 1.126 115 D CA -0.476 53.493 54.000 -0.052 0.000 0.890 115 D CB 1.066 41.843 40.800 -0.038 0.000 1.025 115 D HN -0.196 nan 8.370 nan 0.000 0.511 116 K N 1.859 122.209 120.400 -0.084 0.000 2.103 116 K HA -0.069 4.250 4.320 -0.002 0.000 0.207 116 K C 1.861 178.278 176.600 -0.305 0.000 1.048 116 K CA 0.697 56.901 56.287 -0.139 0.000 0.930 116 K CB -0.300 32.171 32.500 -0.048 0.000 0.716 116 K HN 0.280 nan 8.250 nan 0.000 0.444 117 V N 0.346 120.053 119.914 -0.345 0.000 2.261 117 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 117 V C 1.985 177.977 176.094 -0.170 0.000 1.047 117 V CA 2.170 64.265 62.300 -0.342 0.000 1.015 117 V CB -0.512 31.190 31.823 -0.201 0.000 0.642 117 V HN 0.255 nan 8.190 nan 0.000 0.446 118 S N -0.061 115.576 115.700 -0.104 0.000 2.406 118 S HA -0.061 4.408 4.470 -0.002 0.000 0.228 118 S C 2.166 176.732 174.600 -0.056 0.000 1.020 118 S CA 1.136 59.297 58.200 -0.064 0.000 0.965 118 S CB -0.374 62.800 63.200 -0.043 0.000 0.798 118 S HN 0.631 nan 8.310 nan 0.000 0.488 119 A N 1.764 124.555 122.820 -0.048 0.000 1.877 119 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 119 A C 2.047 179.627 177.584 -0.007 0.000 1.186 119 A CA 1.198 53.227 52.037 -0.014 0.000 0.620 119 A CB -0.743 18.286 19.000 0.048 0.000 0.822 119 A HN 0.457 nan 8.150 nan 0.000 0.443 120 I N -0.113 120.481 120.570 0.040 0.000 2.208 120 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 120 I C 2.963 179.063 176.117 -0.028 0.000 1.097 120 I CA 1.156 62.495 61.300 0.065 0.000 1.363 120 I CB -0.288 37.722 38.000 0.016 0.000 1.051 120 I HN 0.367 nan 8.210 nan 0.000 0.413 121 A N 0.540 123.331 122.820 -0.049 0.000 1.902 121 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 121 A C 2.519 180.071 177.584 -0.052 0.000 1.181 121 A CA 1.941 53.953 52.037 -0.043 0.000 0.623 121 A CB -0.850 18.125 19.000 -0.041 0.000 0.818 121 A HN 0.446 nan 8.150 nan 0.000 0.443 122 A N -1.016 121.762 122.820 -0.069 0.000 1.898 122 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 122 A C 2.155 179.673 177.584 -0.110 0.000 1.181 122 A CA 1.906 53.898 52.037 -0.075 0.000 0.620 122 A CB -0.434 18.525 19.000 -0.069 0.000 0.819 122 A HN 0.418 nan 8.150 nan 0.000 0.442 123 M N -0.278 119.204 119.600 -0.197 0.000 2.132 123 M HA -0.068 4.411 4.480 -0.002 0.000 0.263 123 M C 2.054 178.264 176.300 -0.150 0.000 1.065 123 M CA 1.800 56.933 55.300 -0.279 0.000 1.122 123 M CB -1.240 30.921 32.600 -0.731 0.000 1.365 123 M HN 0.548 nan 8.290 nan 0.000 0.411 124 K N 0.657 121.003 120.400 -0.090 0.000 2.032 124 K HA -0.206 4.113 4.320 -0.002 0.000 0.209 124 K C 2.160 178.745 176.600 -0.027 0.000 1.048 124 K CA 1.560 57.833 56.287 -0.023 0.000 0.927 124 K CB -0.085 32.420 32.500 0.008 0.000 0.712 124 K HN 0.171 nan 8.250 nan 0.000 0.441 125 K N -0.054 120.325 120.400 -0.036 0.000 2.103 125 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 125 K C 1.716 178.293 176.600 -0.037 0.000 1.048 125 K CA 1.368 57.637 56.287 -0.030 0.000 0.930 125 K CB -0.136 32.346 32.500 -0.029 0.000 0.716 125 K HN 0.256 nan 8.250 nan 0.000 0.444 126 A N -0.222 122.566 122.820 -0.053 0.000 2.167 126 A HA 0.146 4.465 4.320 -0.002 0.000 0.214 126 A C 1.355 178.897 177.584 -0.070 0.000 1.151 126 A CA 1.085 53.087 52.037 -0.059 0.000 0.735 126 A CB -0.219 18.743 19.000 -0.063 0.000 0.802 126 A HN 0.575 nan 8.150 nan 0.000 0.467 127 G N -1.968 106.795 108.800 -0.061 0.000 2.163 127 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.213 127 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.213 127 G C 0.094 174.956 174.900 -0.065 0.000 0.991 127 G CA -0.030 45.033 45.100 -0.062 0.000 0.653 127 G HN 0.730 nan 8.290 nan 0.000 0.518 128 V N 3.142 123.021 119.914 -0.058 0.000 2.555 128 V HA 0.408 4.527 4.120 -0.002 0.000 0.286 128 V C -1.167 174.990 176.094 0.104 0.000 1.044 128 V CA -1.160 61.139 62.300 -0.003 0.000 1.026 128 V CB 1.188 32.982 31.823 -0.047 0.000 0.981 128 V HN 0.259 nan 8.190 nan 0.000 0.480 129 P HA 0.202 nan 4.420 nan 0.000 0.271 129 P C -0.630 176.896 177.300 0.377 0.000 1.220 129 P CA -0.066 63.179 63.100 0.241 0.000 0.768 129 P CB 0.610 32.433 31.700 0.206 0.000 0.848 130 C N 2.460 121.963 119.300 0.338 0.000 2.630 130 C HA 0.427 4.886 4.460 -0.002 0.000 0.346 130 C C 0.453 175.697 174.990 0.424 0.000 1.245 130 C CA -0.668 58.588 59.018 0.396 0.000 1.804 130 C CB 1.939 29.852 27.740 0.289 0.000 2.279 130 C HN 0.362 nan 8.230 nan 0.000 0.498 131 V N 2.998 123.121 119.914 0.348 0.000 2.585 131 V HA 0.142 4.261 4.120 -0.002 0.000 0.296 131 V C -2.024 174.155 176.094 0.141 0.000 1.035 131 V CA -0.639 61.773 62.300 0.187 0.000 1.084 131 V CB -0.068 31.793 31.823 0.064 0.000 0.953 131 V HN 0.764 nan 8.190 nan 0.000 0.483 132 P HA 0.276 nan 4.420 nan 0.000 0.260 132 P C 0.321 177.658 177.300 0.061 0.000 1.172 132 P CA 0.803 63.947 63.100 0.073 0.000 0.760 132 P CB 0.395 32.119 31.700 0.039 0.000 0.773 133 G N 0.670 109.514 108.800 0.073 0.000 2.634 133 G HA2 0.339 4.298 3.960 -0.002 0.000 0.309 133 G HA3 0.339 4.298 3.960 -0.002 0.000 0.309 133 G C 0.687 175.630 174.900 0.072 0.000 1.299 133 G CA -0.039 45.113 45.100 0.086 0.000 0.798 133 G HN 0.302 nan 8.290 nan 0.000 0.490 134 S N -0.587 115.170 115.700 0.094 0.000 2.453 134 S HA 0.034 4.503 4.470 -0.002 0.000 0.231 134 S C 0.546 175.180 174.600 0.057 0.000 1.005 134 S CA 1.322 59.565 58.200 0.072 0.000 0.949 134 S CB -0.179 63.078 63.200 0.094 0.000 0.774 134 S HN 0.641 nan 8.310 nan 0.000 0.510 135 D N 1.813 122.246 120.400 0.055 0.000 2.697 135 D HA -0.037 4.602 4.640 -0.002 0.000 0.235 135 D C 0.374 176.684 176.300 0.015 0.000 1.167 135 D CA 1.523 55.538 54.000 0.025 0.000 0.656 135 D CB -1.633 39.183 40.800 0.026 0.000 1.025 135 D HN 0.919 nan 8.370 nan 0.000 0.419 136 G N -0.692 108.119 108.800 0.017 0.000 2.350 136 G HA2 0.300 4.259 3.960 -0.002 0.000 0.304 136 G HA3 0.300 4.259 3.960 -0.002 0.000 0.304 136 G C -3.243 171.692 174.900 0.059 0.000 1.421 136 G CA -0.902 44.210 45.100 0.020 0.000 0.934 136 G HN -0.010 nan 8.290 nan 0.000 0.632 137 P HA 0.423 nan 4.420 nan 0.000 0.275 137 P C 0.053 177.399 177.300 0.076 0.000 1.228 137 P CA -0.264 62.889 63.100 0.087 0.000 0.786 137 P CB 0.965 32.703 31.700 0.063 0.000 0.927 138 L N 1.912 123.186 121.223 0.085 0.000 2.349 138 L HA 0.411 4.750 4.340 -0.002 0.000 0.275 138 L C 1.525 178.423 176.870 0.047 0.000 1.115 138 L CA -0.126 54.749 54.840 0.059 0.000 0.820 138 L CB 0.445 42.536 42.059 0.054 0.000 1.135 138 L HN 0.501 nan 8.230 nan 0.000 0.445 139 G N 0.901 109.723 108.800 0.036 0.000 2.606 139 G HA2 0.149 4.108 3.960 -0.002 0.000 0.262 139 G HA3 0.149 4.108 3.960 -0.002 0.000 0.262 139 G C 0.086 175.002 174.900 0.027 0.000 1.394 139 G CA -0.305 44.813 45.100 0.030 0.000 1.044 139 G HN 0.636 nan 8.290 nan 0.000 0.553 140 D N -0.624 119.790 120.400 0.023 0.000 2.349 140 D HA 0.049 4.688 4.640 -0.002 0.000 0.214 140 D C -0.000 176.311 176.300 0.018 0.000 1.063 140 D CA 0.123 54.135 54.000 0.020 0.000 0.847 140 D CB 0.439 41.250 40.800 0.018 0.000 0.933 140 D HN 0.207 nan 8.370 nan 0.000 0.513 141 D N 1.252 121.663 120.400 0.018 0.000 2.374 141 D HA -0.001 4.638 4.640 -0.002 0.000 0.240 141 D C 1.240 177.551 176.300 0.019 0.000 1.229 141 D CA -0.185 53.825 54.000 0.017 0.000 0.895 141 D CB 0.756 41.565 40.800 0.016 0.000 1.046 141 D HN -0.207 nan 8.370 nan 0.000 0.498 142 M N 2.361 121.972 119.600 0.019 0.000 2.394 142 M HA -0.088 4.391 4.480 -0.002 0.000 0.264 142 M C 1.018 177.332 176.300 0.024 0.000 1.073 142 M CA 0.734 56.048 55.300 0.023 0.000 1.111 142 M CB -0.260 32.353 32.600 0.022 0.000 1.401 142 M HN 0.393 nan 8.290 nan 0.000 0.448 143 D N 0.391 120.803 120.400 0.020 0.000 2.097 143 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 143 D C 1.940 178.251 176.300 0.017 0.000 0.984 143 D CA 1.128 55.140 54.000 0.019 0.000 0.826 143 D CB -0.081 40.729 40.800 0.016 0.000 0.973 143 D HN 0.370 nan 8.370 nan 0.000 0.460 144 K N 0.522 120.932 120.400 0.016 0.000 2.057 144 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 144 K C 1.861 178.468 176.600 0.012 0.000 1.049 144 K CA 0.696 56.991 56.287 0.013 0.000 0.931 144 K CB 0.006 32.515 32.500 0.014 0.000 0.714 144 K HN 0.020 nan 8.250 nan 0.000 0.440 145 N N 1.001 119.711 118.700 0.017 0.000 2.120 145 N HA -0.125 4.614 4.740 -0.002 0.000 0.188 145 N C 1.718 177.236 175.510 0.013 0.000 1.024 145 N CA 1.116 54.176 53.050 0.017 0.000 0.852 145 N CB -0.144 38.359 38.487 0.026 0.000 1.003 145 N HN 0.182 nan 8.380 nan 0.000 0.424 146 R N 0.645 121.160 120.500 0.026 0.000 2.081 146 R HA 0.018 4.357 4.340 -0.002 0.000 0.235 146 R C 2.181 178.479 176.300 -0.004 0.000 1.131 146 R CA 1.259 57.380 56.100 0.035 0.000 0.960 146 R CB -0.308 30.026 30.300 0.057 0.000 0.856 146 R HN 0.188 nan 8.270 nan 0.000 0.436 147 A N 1.118 123.936 122.820 -0.002 0.000 1.940 147 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 147 A C 2.117 179.681 177.584 -0.034 0.000 1.176 147 A CA 1.306 53.336 52.037 -0.012 0.000 0.631 147 A CB -0.470 18.529 19.000 -0.001 0.000 0.814 147 A HN 0.198 nan 8.150 nan 0.000 0.446 148 I N -0.313 120.237 120.570 -0.034 0.000 2.252 148 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 148 I C 2.951 179.007 176.117 -0.102 0.000 1.102 148 I CA 1.042 62.316 61.300 -0.043 0.000 1.385 148 I CB -0.327 37.663 38.000 -0.018 0.000 1.064 148 I HN 0.338 nan 8.210 nan 0.000 0.414 149 A N 0.591 123.314 122.820 -0.161 0.000 1.933 149 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 149 A C 2.389 179.709 177.584 -0.439 0.000 1.175 149 A CA 1.908 53.716 52.037 -0.382 0.000 0.628 149 A CB -0.516 18.164 19.000 -0.533 0.000 0.814 149 A HN 0.364 nan 8.150 nan 0.000 0.444 150 K N -0.686 119.567 120.400 -0.245 0.000 2.057 150 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 150 K C 2.402 178.943 176.600 -0.099 0.000 1.050 150 K CA 1.125 57.327 56.287 -0.142 0.000 0.935 150 K CB -0.202 32.270 32.500 -0.047 0.000 0.715 150 K HN 0.336 nan 8.250 nan 0.000 0.439 151 R N 1.184 121.637 120.500 -0.078 0.000 2.073 151 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 151 R C 2.165 178.435 176.300 -0.050 0.000 1.134 151 R CA 1.678 57.751 56.100 -0.046 0.000 0.952 151 R CB -0.519 29.763 30.300 -0.029 0.000 0.850 151 R HN 0.294 nan 8.270 nan 0.000 0.433 152 I N -0.125 120.399 120.570 -0.077 0.000 2.202 152 I HA -0.093 4.076 4.170 -0.002 0.000 0.242 152 I C 0.959 177.030 176.117 -0.077 0.000 1.091 152 I CA 1.207 62.466 61.300 -0.068 0.000 1.368 152 I CB -0.414 37.540 38.000 -0.078 0.000 1.058 152 I HN 0.475 nan 8.210 nan 0.000 0.410 153 G N 0.052 108.768 108.800 -0.140 0.000 3.322 153 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.686 153 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.686 153 G C -0.645 174.202 174.900 -0.089 0.000 1.015 153 G CA -0.990 44.050 45.100 -0.100 0.000 0.826 153 G HN 0.038 nan 8.290 nan 0.000 0.538 154 Y N 2.675 122.988 120.300 0.021 0.000 2.550 154 Y HA 0.370 4.919 4.550 -0.002 0.000 0.343 154 Y C -0.622 175.300 175.900 0.038 0.000 1.245 154 Y CA -0.472 57.642 58.100 0.024 0.000 1.462 154 Y CB 0.349 38.815 38.460 0.010 0.000 1.340 154 Y HN 0.526 nan 8.280 nan 0.000 0.604 155 P HA 0.230 nan 4.420 nan 0.000 0.275 155 P C -0.918 176.533 177.300 0.252 0.000 1.228 155 P CA -0.204 63.070 63.100 0.290 0.000 0.786 155 P CB 1.411 33.256 31.700 0.243 0.000 0.927 156 V N 0.481 120.537 119.914 0.237 0.000 3.113 156 V HA 0.719 4.838 4.120 -0.002 0.000 0.316 156 V C -0.469 175.681 176.094 0.094 0.000 1.125 156 V CA -1.192 61.189 62.300 0.135 0.000 1.026 156 V CB 2.112 33.950 31.823 0.026 0.000 1.080 156 V HN 0.539 nan 8.190 nan 0.000 0.444 157 I N 1.450 122.066 120.570 0.076 0.000 2.569 157 I HA 0.550 4.719 4.170 -0.002 0.000 0.290 157 I C -1.343 174.745 176.117 -0.047 0.000 1.088 157 I CA -0.868 60.445 61.300 0.021 0.000 1.047 157 I CB 1.775 39.854 38.000 0.131 0.000 1.237 157 I HN 0.588 nan 8.210 nan 0.000 0.421 158 I N 7.095 127.617 120.570 -0.080 0.000 2.342 158 I HA 0.411 4.580 4.170 -0.002 0.000 0.291 158 I C -0.154 175.831 176.117 -0.221 0.000 1.010 158 I CA -0.399 60.819 61.300 -0.136 0.000 1.308 158 I CB 0.876 38.831 38.000 -0.074 0.000 1.400 158 I HN 0.537 nan 8.210 nan 0.000 0.488 159 K N 3.879 124.007 120.400 -0.453 0.000 2.375 159 K HA 0.753 5.072 4.320 -0.002 0.000 0.249 159 K C -0.662 175.677 176.600 -0.436 0.000 0.942 159 K CA -0.815 55.148 56.287 -0.539 0.000 0.806 159 K CB 2.731 34.706 32.500 -0.876 0.000 1.227 159 K HN 0.686 nan 8.250 nan 0.000 0.430 160 A N 1.106 123.849 122.820 -0.129 0.000 2.362 160 A HA 0.126 4.445 4.320 -0.002 0.000 0.276 160 A C 1.139 178.816 177.584 0.155 0.000 1.153 160 A CA -0.149 51.923 52.037 0.058 0.000 0.813 160 A CB 0.950 20.064 19.000 0.191 0.000 1.081 160 A HN 0.775 nan 8.150 nan 0.000 0.507 161 S N 2.358 118.207 115.700 0.247 0.000 2.399 161 S HA -0.082 4.387 4.470 -0.002 0.000 0.231 161 S C 1.707 176.302 174.600 -0.008 0.000 1.022 161 S CA 1.959 60.285 58.200 0.212 0.000 0.983 161 S CB -0.252 63.032 63.200 0.140 0.000 0.803 161 S HN 1.054 nan 8.310 nan 0.000 0.480 162 G N -0.182 108.546 108.800 -0.120 0.000 2.985 162 G HA2 0.434 4.393 3.960 -0.002 0.000 0.209 162 G HA3 0.434 4.393 3.960 -0.002 0.000 0.209 162 G C 0.583 174.878 174.900 -1.010 0.000 1.165 162 G CA 0.311 45.170 45.100 -0.402 0.000 0.776 162 G HN 0.600 nan 8.290 nan 0.000 0.541 163 G N -0.869 107.504 108.800 -0.711 0.000 2.695 163 G HA2 0.658 4.617 3.960 -0.002 0.000 0.213 163 G HA3 0.658 4.617 3.960 -0.002 0.000 0.213 163 G C 0.197 174.940 174.900 -0.261 0.000 1.406 163 G CA -0.090 44.633 45.100 -0.629 0.000 1.049 163 G HN 1.194 nan 8.290 nan 0.000 0.573 164 G N -4.061 104.676 108.800 -0.106 0.000 2.326 164 G HA2 0.489 4.448 3.960 -0.002 0.000 0.413 164 G HA3 0.489 4.448 3.960 -0.002 0.000 0.413 164 G C 0.513 175.388 174.900 -0.041 0.000 1.444 164 G CA 0.504 45.565 45.100 -0.064 0.000 1.002 164 G HN 2.296 nan 8.290 nan 0.000 0.649 165 G N -1.158 107.626 108.800 -0.028 0.000 2.221 165 G HA2 0.390 4.349 3.960 -0.002 0.000 0.265 165 G HA3 0.390 4.349 3.960 -0.002 0.000 0.265 165 G C 2.115 176.978 174.900 -0.061 0.000 1.041 165 G CA 1.210 46.307 45.100 -0.005 0.000 0.807 165 G HN 3.029 nan 8.290 nan 0.000 0.502 166 G N -1.645 107.071 108.800 -0.141 0.000 2.184 166 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.264 166 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.264 166 G C 0.449 175.027 174.900 -0.537 0.000 0.975 166 G CA 0.962 45.770 45.100 -0.485 0.000 0.642 166 G HN 1.028 nan 8.290 nan 0.000 0.536 167 R N 0.071 120.450 120.500 -0.202 0.000 2.297 167 R HA 0.512 4.850 4.340 -0.002 0.000 0.308 167 R C 0.940 177.259 176.300 0.032 0.000 1.029 167 R CA 0.184 56.250 56.100 -0.057 0.000 0.929 167 R CB 1.199 31.547 30.300 0.081 0.000 1.046 167 R HN 1.336 nan 8.270 nan 0.000 0.461 168 G N 3.726 112.551 108.800 0.041 0.000 2.531 168 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.283 168 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.283 168 G C -0.274 174.628 174.900 0.005 0.000 1.068 168 G CA 0.298 45.444 45.100 0.077 0.000 1.273 168 G HN 0.615 nan 8.290 nan 0.000 0.532 169 M N -0.675 118.909 119.600 -0.026 0.000 2.562 169 M HA 0.809 5.288 4.480 -0.002 0.000 0.281 169 M C -0.742 175.537 176.300 -0.036 0.000 1.195 169 M CA -1.270 53.999 55.300 -0.051 0.000 0.888 169 M CB 1.839 34.402 32.600 -0.062 0.000 1.731 169 M HN 0.581 nan 8.290 nan 0.000 0.493 170 R N 0.840 121.309 120.500 -0.051 0.000 2.626 170 R HA 0.799 5.138 4.340 -0.002 0.000 0.274 170 R C -1.622 174.619 176.300 -0.098 0.000 1.031 170 R CA -1.100 54.963 56.100 -0.061 0.000 0.898 170 R CB 2.030 32.299 30.300 -0.052 0.000 1.222 170 R HN 0.517 nan 8.270 nan 0.000 0.455 171 V N 2.287 122.100 119.914 -0.168 0.000 2.530 171 V HA 0.264 4.383 4.120 -0.002 0.000 0.282 171 V C 0.019 176.000 176.094 -0.188 0.000 1.048 171 V CA -0.522 61.597 62.300 -0.301 0.000 0.997 171 V CB 1.393 32.858 31.823 -0.597 0.000 0.987 171 V HN 0.514 nan 8.190 nan 0.000 0.477 172 V N 6.196 126.042 119.914 -0.113 0.000 2.409 172 V HA 0.459 4.578 4.120 -0.002 0.000 0.291 172 V C 0.676 176.762 176.094 -0.013 0.000 1.020 172 V CA -0.620 61.661 62.300 -0.032 0.000 0.848 172 V CB 1.496 33.377 31.823 0.098 0.000 0.990 172 V HN 0.830 nan 8.190 nan 0.000 0.430 173 R N 2.547 122.951 120.500 -0.160 0.000 2.397 173 R HA 0.482 4.821 4.340 -0.002 0.000 0.241 173 R C 0.669 176.635 176.300 -0.558 0.000 0.914 173 R CA 0.379 56.357 56.100 -0.204 0.000 1.071 173 R CB 1.278 31.492 30.300 -0.142 0.000 1.116 173 R HN 0.853 nan 8.270 nan 0.000 0.524 174 G N -0.561 107.712 108.800 -0.879 0.000 2.506 174 G HA2 0.023 3.982 3.960 -0.002 0.000 0.292 174 G HA3 0.023 3.982 3.960 -0.002 0.000 0.292 174 G C -0.798 173.645 174.900 -0.761 0.000 1.425 174 G CA -0.621 43.773 45.100 -1.177 0.000 0.788 174 G HN -0.202 nan 8.290 nan 0.000 0.490 175 D N 0.145 120.294 120.400 -0.419 0.000 2.158 175 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 175 D C 2.695 178.962 176.300 -0.055 0.000 0.995 175 D CA 1.840 55.814 54.000 -0.044 0.000 0.846 175 D CB -0.196 40.627 40.800 0.038 0.000 0.941 175 D HN 0.550 nan 8.370 nan 0.000 0.456 176 A N 0.418 123.178 122.820 -0.100 0.000 2.024 176 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 176 A C 1.779 179.328 177.584 -0.059 0.000 1.164 176 A CA 1.521 53.517 52.037 -0.068 0.000 0.643 176 A CB -0.235 18.720 19.000 -0.075 0.000 0.806 176 A HN 0.119 nan 8.150 nan 0.000 0.451 177 E N -1.351 118.801 120.200 -0.080 0.000 2.481 177 E HA 0.184 4.533 4.350 -0.002 0.000 0.198 177 E C 1.409 177.994 176.600 -0.025 0.000 1.027 177 E CA -0.225 56.140 56.400 -0.058 0.000 0.900 177 E CB 0.127 29.779 29.700 -0.081 0.000 0.993 177 E HN 0.434 nan 8.360 nan 0.000 0.482 178 L N 0.940 122.165 121.223 0.004 0.000 1.994 178 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 178 L C 2.041 178.929 176.870 0.031 0.000 1.071 178 L CA 2.118 56.990 54.840 0.053 0.000 0.745 178 L CB -0.822 41.310 42.059 0.122 0.000 0.892 178 L HN 0.151 nan 8.230 nan 0.000 0.431 179 A N -1.163 121.670 122.820 0.022 0.000 1.883 179 A HA -0.305 4.014 4.320 -0.002 0.000 0.217 179 A C 2.339 179.926 177.584 0.006 0.000 1.186 179 A CA 1.995 54.041 52.037 0.015 0.000 0.624 179 A CB -0.807 18.200 19.000 0.012 0.000 0.822 179 A HN 0.648 nan 8.150 nan 0.000 0.444 180 Q N -0.434 119.365 119.800 -0.002 0.000 2.119 180 Q HA -0.125 4.214 4.340 -0.002 0.000 0.201 180 Q C 2.241 178.235 176.000 -0.010 0.000 0.972 180 Q CA 1.639 57.438 55.803 -0.008 0.000 0.847 180 Q CB -0.104 28.626 28.738 -0.014 0.000 0.903 180 Q HN 0.628 nan 8.270 nan 0.000 0.433 181 S N 0.484 116.177 115.700 -0.011 0.000 2.368 181 S HA -0.125 4.344 4.470 -0.002 0.000 0.225 181 S C 1.822 176.416 174.600 -0.011 0.000 1.030 181 S CA 1.109 59.300 58.200 -0.016 0.000 0.999 181 S CB -0.190 62.998 63.200 -0.018 0.000 0.844 181 S HN 0.367 nan 8.310 nan 0.000 0.459 182 I N 0.961 121.531 120.570 -0.001 0.000 2.179 182 I HA -0.179 3.990 4.170 -0.002 0.000 0.242 182 I C 2.704 178.823 176.117 0.003 0.000 1.088 182 I CA 1.184 62.485 61.300 0.003 0.000 1.357 182 I CB -0.446 37.562 38.000 0.013 0.000 1.051 182 I HN 0.293 nan 8.210 nan 0.000 0.409 183 S N 0.705 116.406 115.700 0.003 0.000 2.370 183 S HA -0.213 4.256 4.470 -0.002 0.000 0.226 183 S C 2.145 176.745 174.600 -0.001 0.000 1.033 183 S CA 1.542 59.744 58.200 0.003 0.000 1.011 183 S CB -0.175 63.025 63.200 0.001 0.000 0.852 183 S HN 0.277 nan 8.310 nan 0.000 0.457 184 M N 0.414 120.010 119.600 -0.007 0.000 2.132 184 M HA -0.073 4.406 4.480 -0.002 0.000 0.263 184 M C 2.329 178.623 176.300 -0.010 0.000 1.065 184 M CA 1.704 56.998 55.300 -0.011 0.000 1.122 184 M CB -0.880 31.711 32.600 -0.016 0.000 1.365 184 M HN 0.329 nan 8.290 nan 0.000 0.411 185 T N -0.159 114.390 114.554 -0.008 0.000 2.746 185 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 185 T C 1.844 176.555 174.700 0.018 0.000 1.039 185 T CA 1.165 63.265 62.100 -0.001 0.000 1.142 185 T CB -0.299 68.560 68.868 -0.016 0.000 0.866 185 T HN 0.351 nan 8.240 nan 0.000 0.444 186 R N 0.714 121.225 120.500 0.018 0.000 2.083 186 R HA -0.073 4.266 4.340 -0.002 0.000 0.237 186 R C 2.708 179.020 176.300 0.020 0.000 1.137 186 R CA 1.483 57.601 56.100 0.030 0.000 0.951 186 R CB -0.474 29.841 30.300 0.025 0.000 0.851 186 R HN 0.396 nan 8.270 nan 0.000 0.434 187 A N 0.802 123.624 122.820 0.003 0.000 1.877 187 A HA -0.201 4.118 4.320 -0.002 0.000 0.216 187 A C 1.912 179.477 177.584 -0.032 0.000 1.186 187 A CA 1.653 53.683 52.037 -0.011 0.000 0.620 187 A CB -0.446 18.546 19.000 -0.014 0.000 0.822 187 A HN 0.446 nan 8.150 nan 0.000 0.443 188 E N -0.442 119.736 120.200 -0.038 0.000 2.106 188 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 188 E C 2.273 178.786 176.600 -0.146 0.000 0.984 188 E CA 0.876 57.228 56.400 -0.080 0.000 0.806 188 E CB -0.247 29.419 29.700 -0.057 0.000 0.750 188 E HN 0.624 nan 8.360 nan 0.000 0.458 189 A N 1.470 124.264 122.820 -0.044 0.000 1.930 189 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 189 A C 2.036 179.614 177.584 -0.010 0.000 1.175 189 A CA 1.419 53.482 52.037 0.043 0.000 0.627 189 A CB -0.301 18.854 19.000 0.257 0.000 0.815 189 A HN 0.046 nan 8.150 nan 0.000 0.443 190 K N -0.275 120.125 120.400 -0.000 0.000 2.057 190 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 190 K C 2.096 178.662 176.600 -0.056 0.000 1.049 190 K CA 1.183 57.470 56.287 0.001 0.000 0.931 190 K CB -0.289 32.216 32.500 0.009 0.000 0.714 190 K HN 0.368 nan 8.250 nan 0.000 0.440 191 A N 0.500 123.257 122.820 -0.105 0.000 1.969 191 A HA -0.014 4.305 4.320 -0.002 0.000 0.218 191 A C 2.117 179.583 177.584 -0.197 0.000 1.169 191 A CA 1.695 53.660 52.037 -0.121 0.000 0.635 191 A CB -0.376 18.560 19.000 -0.108 0.000 0.810 191 A HN 0.459 nan 8.150 nan 0.000 0.445 192 A N -1.896 120.685 122.820 -0.397 0.000 2.014 192 A HA 0.431 4.750 4.320 -0.002 0.000 0.210 192 A C 1.421 178.668 177.584 -0.562 0.000 1.188 192 A CA 0.777 52.433 52.037 -0.635 0.000 0.731 192 A CB -0.122 18.213 19.000 -1.108 0.000 0.858 192 A HN 0.497 nan 8.150 nan 0.000 0.464 193 F N -1.424 118.537 119.950 0.019 0.000 2.746 193 F HA 0.262 4.789 4.527 0.001 0.000 0.320 193 F C 1.108 176.922 175.800 0.023 0.000 1.097 193 F CA 0.266 58.279 58.000 0.023 0.000 1.195 193 F CB 0.350 39.366 39.000 0.025 0.000 1.056 193 F HN -0.027 nan 8.300 nan 0.000 0.562 194 S N 1.887 117.654 115.700 0.113 0.000 3.521 194 S HA -0.270 4.199 4.470 -0.002 0.000 0.362 194 S C -0.338 174.329 174.600 0.112 0.000 1.044 194 S CA 0.897 59.148 58.200 0.085 0.000 1.091 194 S CB -1.456 61.784 63.200 0.066 0.000 0.908 194 S HN 0.584 nan 8.310 nan 0.000 0.473 195 N N 1.018 119.815 118.700 0.161 0.000 2.594 195 N HA 0.277 5.016 4.740 -0.002 0.000 0.280 195 N C -0.459 175.148 175.510 0.162 0.000 1.156 195 N CA -0.507 52.633 53.050 0.150 0.000 0.831 195 N CB 1.196 39.777 38.487 0.157 0.000 1.379 195 N HN 0.129 nan 8.380 nan 0.000 0.536 196 D N 2.825 123.289 120.400 0.107 0.000 2.325 196 D HA 0.032 4.671 4.640 -0.002 0.000 0.225 196 D C 0.486 176.841 176.300 0.092 0.000 1.096 196 D CA -0.169 53.888 54.000 0.094 0.000 0.844 196 D CB -0.166 40.669 40.800 0.060 0.000 0.925 196 D HN 0.514 nan 8.370 nan 0.000 0.513 197 M N 1.776 121.436 119.600 0.100 0.000 2.238 197 M HA 0.175 4.654 4.480 -0.002 0.000 0.350 197 M C -0.598 175.779 176.300 0.129 0.000 1.321 197 M CA -0.185 55.175 55.300 0.101 0.000 1.097 197 M CB 0.765 33.420 32.600 0.090 0.000 1.713 197 M HN -0.013 nan 8.290 nan 0.000 0.455 198 V N 3.802 123.790 119.914 0.124 0.000 3.001 198 V HA 0.811 4.930 4.120 -0.002 0.000 0.314 198 V C -1.407 174.799 176.094 0.186 0.000 1.099 198 V CA -0.806 61.562 62.300 0.113 0.000 0.989 198 V CB 1.630 33.471 31.823 0.031 0.000 1.040 198 V HN 0.933 nan 8.190 nan 0.000 0.434 199 Y N 1.071 121.385 120.300 0.024 0.000 2.669 199 Y HA 0.871 5.421 4.550 -0.001 0.000 0.335 199 Y C -0.685 175.229 175.900 0.023 0.000 1.116 199 Y CA -1.762 56.352 58.100 0.022 0.000 1.081 199 Y CB 2.143 40.616 38.460 0.021 0.000 1.297 199 Y HN 0.887 nan 8.280 nan 0.000 0.484 200 M N 1.528 121.214 119.600 0.145 0.000 2.465 200 M HA 0.506 4.985 4.480 -0.002 0.000 0.316 200 M C -1.783 174.590 176.300 0.122 0.000 1.121 200 M CA -0.241 55.085 55.300 0.044 0.000 0.934 200 M CB 2.292 34.912 32.600 0.033 0.000 1.692 200 M HN 0.969 nan 8.290 nan 0.000 0.444 201 E N 1.863 122.103 120.200 0.067 0.000 2.343 201 E HA 0.326 4.674 4.350 -0.002 0.000 0.270 201 E C -1.558 175.074 176.600 0.054 0.000 0.895 201 E CA -1.058 55.395 56.400 0.089 0.000 0.767 201 E CB 2.405 32.172 29.700 0.112 0.000 1.248 201 E HN 0.463 nan 8.360 nan 0.000 0.440 202 K N 1.586 122.000 120.400 0.024 0.000 2.484 202 K HA -0.055 4.264 4.320 -0.002 0.000 0.280 202 K C -1.257 175.367 176.600 0.040 0.000 1.013 202 K CA 0.212 56.504 56.287 0.008 0.000 1.029 202 K CB 0.066 32.532 32.500 -0.056 0.000 0.902 202 K HN 0.389 nan 8.250 nan 0.000 0.481 203 Y N 5.698 125.980 120.300 -0.030 0.000 2.393 203 Y HA 0.253 4.803 4.550 -0.001 0.000 0.338 203 Y C -0.786 175.096 175.900 -0.031 0.000 1.029 203 Y CA -0.477 57.615 58.100 -0.014 0.000 1.239 203 Y CB 0.382 38.854 38.460 0.020 0.000 1.170 203 Y HN 0.467 nan 8.280 nan 0.000 0.515 204 L N 7.018 127.872 121.223 -0.615 0.000 2.264 204 L HA 0.270 4.609 4.340 -0.002 0.000 0.289 204 L C 1.105 177.515 176.870 -0.767 0.000 1.044 204 L CA -0.584 53.938 54.840 -0.530 0.000 0.807 204 L CB 1.322 43.172 42.059 -0.349 0.000 1.192 204 L HN 0.664 nan 8.230 nan 0.000 0.425 205 E N 2.171 122.113 120.200 -0.431 0.000 2.047 205 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 205 E C 0.138 176.743 176.600 0.009 0.000 0.987 205 E CA 1.415 57.685 56.400 -0.216 0.000 0.799 205 E CB 0.105 29.792 29.700 -0.021 0.000 0.752 205 E HN 0.638 nan 8.360 nan 0.000 0.449 206 N N 0.665 119.371 118.700 0.010 0.000 2.672 206 N HA 0.144 4.883 4.740 -0.002 0.000 0.295 206 N C -2.690 172.826 175.510 0.012 0.000 1.924 206 N CA -0.674 52.436 53.050 0.100 0.000 0.851 206 N CB 1.708 40.264 38.487 0.114 0.000 1.281 206 N HN 0.047 nan 8.380 nan 0.000 0.494 207 P HA 0.251 nan 4.420 nan 0.000 0.276 207 P C -0.509 176.809 177.300 0.030 0.000 1.261 207 P CA -0.307 62.786 63.100 -0.012 0.000 0.800 207 P CB 1.441 33.133 31.700 -0.013 0.000 1.066 208 R N -0.707 119.865 120.500 0.120 0.000 2.598 208 R HA 0.366 4.705 4.340 -0.002 0.000 0.279 208 R C 0.139 176.572 176.300 0.221 0.000 0.984 208 R CA -0.656 55.548 56.100 0.173 0.000 0.999 208 R CB 0.545 30.985 30.300 0.233 0.000 1.114 208 R HN 0.609 nan 8.270 nan 0.000 0.493 209 H N 1.345 120.488 119.070 0.121 0.000 2.761 209 H HA 0.305 4.860 4.556 -0.002 0.000 0.284 209 H C -1.139 174.290 175.328 0.169 0.000 1.105 209 H CA -0.454 55.678 56.048 0.141 0.000 1.352 209 H CB 0.505 30.323 29.762 0.093 0.000 1.423 209 H HN 0.104 nan 8.280 nan 0.000 0.464 210 V N 6.838 126.889 119.914 0.227 0.000 2.407 210 V HA 0.199 4.318 4.120 -0.002 0.000 0.291 210 V C -0.454 175.838 176.094 0.329 0.000 1.018 210 V CA -0.764 61.709 62.300 0.288 0.000 0.842 210 V CB 1.308 33.270 31.823 0.233 0.000 0.996 210 V HN 0.888 nan 8.190 nan 0.000 0.426 211 E N 5.591 125.983 120.200 0.320 0.000 2.227 211 E HA 0.672 5.021 4.350 -0.002 0.000 0.268 211 E C -1.381 175.389 176.600 0.284 0.000 0.907 211 E CA -0.957 55.637 56.400 0.324 0.000 0.786 211 E CB 2.610 32.497 29.700 0.312 0.000 1.191 211 E HN 0.366 nan 8.360 nan 0.000 0.411 212 I N 2.324 123.093 120.570 0.332 0.000 2.354 212 I HA 0.142 4.311 4.170 -0.002 0.000 0.292 212 I C -0.133 176.133 176.117 0.248 0.000 0.989 212 I CA -0.706 60.730 61.300 0.227 0.000 1.188 212 I CB 1.311 39.396 38.000 0.142 0.000 1.342 212 I HN 0.704 nan 8.210 nan 0.000 0.457 213 Q N 6.235 126.149 119.800 0.190 0.000 2.288 213 Q HA 0.466 4.805 4.340 -0.002 0.000 0.258 213 Q C -0.898 175.209 176.000 0.179 0.000 0.957 213 Q CA -0.286 55.625 55.803 0.181 0.000 0.919 213 Q CB 1.232 30.056 28.738 0.143 0.000 1.185 213 Q HN 0.525 nan 8.270 nan 0.000 0.408 214 V N 1.973 122.002 119.914 0.191 0.000 2.919 214 V HA 0.764 4.883 4.120 -0.002 0.000 0.316 214 V C -0.876 175.315 176.094 0.161 0.000 1.077 214 V CA -1.021 61.381 62.300 0.170 0.000 0.977 214 V CB 1.881 33.819 31.823 0.191 0.000 1.039 214 V HN 0.754 nan 8.190 nan 0.000 0.441 215 L N 2.312 123.619 121.223 0.139 0.000 2.431 215 L HA 0.933 5.272 4.340 -0.002 0.000 0.266 215 L C -0.257 176.702 176.870 0.148 0.000 0.978 215 L CA -0.673 54.251 54.840 0.141 0.000 0.822 215 L CB 2.156 44.262 42.059 0.078 0.000 1.310 215 L HN 1.076 nan 8.230 nan 0.000 0.409 216 A N 1.558 124.486 122.820 0.180 0.000 2.422 216 A HA 0.708 5.027 4.320 -0.002 0.000 0.302 216 A C -1.405 176.225 177.584 0.076 0.000 1.041 216 A CA -0.649 51.477 52.037 0.147 0.000 0.708 216 A CB 1.542 20.689 19.000 0.245 0.000 1.257 216 A HN 0.725 nan 8.150 nan 0.000 0.414 217 D N 0.729 121.156 120.400 0.044 0.000 2.549 217 D HA 0.511 5.150 4.640 -0.002 0.000 0.270 217 D C 1.012 177.316 176.300 0.006 0.000 1.181 217 D CA 0.108 54.117 54.000 0.015 0.000 1.070 217 D CB 0.572 41.377 40.800 0.009 0.000 1.154 217 D HN 0.430 nan 8.370 nan 0.000 0.602 218 G N -1.643 107.154 108.800 -0.005 0.000 3.088 218 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.212 218 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.212 218 G C 0.750 175.648 174.900 -0.004 0.000 1.173 218 G CA -0.015 45.080 45.100 -0.009 0.000 0.779 218 G HN 0.297 nan 8.290 nan 0.000 0.540 219 Q N -0.648 119.152 119.800 0.001 0.000 2.319 219 Q HA 0.350 4.689 4.340 -0.002 0.000 0.202 219 Q C 1.650 177.653 176.000 0.004 0.000 0.896 219 Q CA 0.616 56.419 55.803 0.001 0.000 0.942 219 Q CB 0.774 29.512 28.738 -0.001 0.000 1.083 219 Q HN 0.389 nan 8.270 nan 0.000 0.510 220 G N 0.111 108.917 108.800 0.011 0.000 2.176 220 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.232 220 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.232 220 G C -0.225 174.687 174.900 0.019 0.000 0.986 220 G CA -0.324 44.785 45.100 0.016 0.000 0.643 220 G HN 0.260 nan 8.290 nan 0.000 0.522 221 N N 1.072 119.783 118.700 0.018 0.000 2.514 221 N HA 0.611 5.350 4.740 -0.002 0.000 0.277 221 N C 0.031 175.563 175.510 0.036 0.000 1.126 221 N CA 0.849 53.910 53.050 0.017 0.000 0.978 221 N CB 1.683 40.173 38.487 0.006 0.000 1.106 221 N HN 0.942 nan 8.380 nan 0.000 0.461 222 A N 2.294 125.135 122.820 0.036 0.000 2.408 222 A HA 0.656 4.975 4.320 -0.002 0.000 0.295 222 A C -0.335 177.272 177.584 0.039 0.000 1.040 222 A CA -0.781 51.292 52.037 0.059 0.000 0.707 222 A CB 0.762 19.808 19.000 0.077 0.000 1.235 222 A HN 0.697 nan 8.150 nan 0.000 0.418 223 I N -0.493 120.099 120.570 0.036 0.000 2.892 223 I HA 0.892 5.061 4.170 -0.002 0.000 0.306 223 I C -0.919 175.222 176.117 0.041 0.000 1.078 223 I CA -1.281 60.010 61.300 -0.016 0.000 1.032 223 I CB 2.153 40.094 38.000 -0.098 0.000 1.229 223 I HN 0.718 nan 8.210 nan 0.000 0.435 224 Y N 2.516 122.782 120.300 -0.057 0.000 2.409 224 Y HA 0.801 5.350 4.550 -0.002 0.000 0.339 224 Y C -1.271 174.603 175.900 -0.043 0.000 1.033 224 Y CA -1.590 56.475 58.100 -0.058 0.000 1.094 224 Y CB 1.410 39.802 38.460 -0.112 0.000 1.210 224 Y HN 0.462 nan 8.280 nan 0.000 0.456 225 L N 4.784 126.044 121.223 0.062 0.000 2.679 225 L HA 0.690 5.029 4.340 -0.002 0.000 0.238 225 L C 0.597 177.514 176.870 0.079 0.000 1.330 225 L CA 0.244 55.085 54.840 0.001 0.000 0.935 225 L CB -0.068 41.998 42.059 0.012 0.000 1.243 225 L HN 1.149 nan 8.230 nan 0.000 0.484 226 A N 0.610 123.519 122.820 0.150 0.000 6.069 226 A HA -0.118 4.201 4.320 -0.002 0.000 0.278 226 A C 0.384 178.029 177.584 0.102 0.000 2.017 226 A CA 1.294 53.413 52.037 0.137 0.000 0.717 226 A CB -0.608 18.435 19.000 0.071 0.000 1.159 226 A HN 0.635 nan 8.150 nan 0.000 0.378 227 E N 0.341 120.580 120.200 0.065 0.000 2.378 227 E HA 0.804 5.153 4.350 -0.002 0.000 0.265 227 E C -0.673 175.968 176.600 0.069 0.000 0.932 227 E CA -0.905 55.539 56.400 0.072 0.000 0.795 227 E CB 1.319 31.046 29.700 0.046 0.000 1.296 227 E HN 0.786 nan 8.360 nan 0.000 0.438 228 R N 0.425 120.989 120.500 0.107 0.000 2.628 228 R HA 0.352 4.691 4.340 -0.002 0.000 0.288 228 R C -1.010 175.377 176.300 0.145 0.000 0.980 228 R CA -0.843 55.316 56.100 0.098 0.000 0.891 228 R CB 1.678 32.040 30.300 0.104 0.000 1.188 228 R HN 0.527 nan 8.270 nan 0.000 0.450 229 D N 1.884 122.354 120.400 0.117 0.000 2.274 229 D HA 0.185 4.824 4.640 -0.002 0.000 0.239 229 D C -0.416 175.963 176.300 0.131 0.000 1.104 229 D CA -0.285 53.805 54.000 0.150 0.000 0.840 229 D CB 1.204 42.076 40.800 0.119 0.000 1.100 229 D HN 0.574 nan 8.370 nan 0.000 0.477 230 C N 2.955 122.333 119.300 0.130 0.000 2.778 230 C HA 0.199 4.658 4.460 -0.002 0.000 0.252 230 C C 1.882 176.839 174.990 -0.055 0.000 1.693 230 C CA -0.507 58.483 59.018 -0.046 0.000 1.724 230 C CB -1.104 26.460 27.740 -0.293 0.000 3.153 230 C HN 0.528 nan 8.230 nan 0.000 0.493 231 S N 1.000 116.747 115.700 0.079 0.000 2.428 231 S HA -0.043 4.426 4.470 -0.002 0.000 0.230 231 S C 0.904 175.539 174.600 0.058 0.000 1.014 231 S CA 0.773 59.028 58.200 0.090 0.000 0.957 231 S CB -0.180 63.093 63.200 0.122 0.000 0.784 231 S HN 0.640 nan 8.310 nan 0.000 0.499 232 M N 3.006 122.645 119.600 0.065 0.000 2.429 232 M HA 0.166 4.645 4.480 -0.002 0.000 0.334 232 M C -0.556 175.745 176.300 0.001 0.000 1.560 232 M CA 0.547 55.882 55.300 0.059 0.000 1.291 232 M CB -0.584 32.047 32.600 0.052 0.000 1.754 232 M HN 0.114 nan 8.290 nan 0.000 0.456 233 Q N 3.015 122.808 119.800 -0.011 0.000 2.389 233 Q HA 0.591 4.930 4.340 -0.002 0.000 0.277 233 Q C -1.029 174.917 176.000 -0.090 0.000 1.082 233 Q CA -0.976 54.795 55.803 -0.054 0.000 0.810 233 Q CB 2.948 31.651 28.738 -0.059 0.000 1.374 233 Q HN 0.586 nan 8.270 nan 0.000 0.422 234 R N 1.429 121.858 120.500 -0.118 0.000 2.476 234 R HA 0.348 4.687 4.340 -0.002 0.000 0.305 234 R C -0.691 175.507 176.300 -0.171 0.000 0.965 234 R CA -0.371 55.618 56.100 -0.184 0.000 0.867 234 R CB 0.818 30.962 30.300 -0.260 0.000 1.176 234 R HN 0.667 nan 8.270 nan 0.000 0.447 235 R N 4.429 124.797 120.500 -0.220 0.000 3.322 235 R HA -0.215 4.124 4.340 -0.002 0.000 0.253 235 R C -0.536 175.721 176.300 -0.071 0.000 0.987 235 R CA 1.182 57.174 56.100 -0.179 0.000 0.666 235 R CB -1.876 28.383 30.300 -0.069 0.000 1.072 235 R HN 1.003 nan 8.270 nan 0.000 0.447 236 H N -3.189 115.874 119.070 -0.010 0.000 3.395 236 H HA -0.152 4.402 4.556 -0.003 0.000 0.222 236 H C -0.059 175.254 175.328 -0.026 0.000 1.099 236 H CA 1.560 57.606 56.048 -0.003 0.000 1.182 236 H CB -0.638 29.135 29.762 0.019 0.000 1.188 236 H HN 0.410 nan 8.280 nan 0.000 0.317 237 Q N 1.800 121.613 119.800 0.022 0.000 2.278 237 Q HA 0.347 4.686 4.340 -0.002 0.000 0.257 237 Q C 0.548 176.522 176.000 -0.043 0.000 0.928 237 Q CA -0.318 55.479 55.803 -0.010 0.000 0.932 237 Q CB 1.518 30.250 28.738 -0.011 0.000 1.221 237 Q HN 0.303 nan 8.270 nan 0.000 0.434 238 K N 0.909 121.270 120.400 -0.065 0.000 2.436 238 K HA 0.113 4.432 4.320 -0.002 0.000 0.275 238 K C 0.577 177.145 176.600 -0.054 0.000 0.999 238 K CA -0.104 56.135 56.287 -0.079 0.000 0.980 238 K CB 0.809 33.240 32.500 -0.114 0.000 0.919 238 K HN 0.289 nan 8.250 nan 0.000 0.484 239 V N 1.682 121.570 119.914 -0.042 0.000 3.137 239 V HA 0.043 4.162 4.120 -0.002 0.000 0.236 239 V C -0.048 176.029 176.094 -0.029 0.000 1.260 239 V CA 0.127 62.411 62.300 -0.026 0.000 1.244 239 V CB 1.176 32.985 31.823 -0.023 0.000 1.016 239 V HN 0.452 nan 8.190 nan 0.000 0.477 240 V N 1.143 121.038 119.914 -0.032 0.000 2.709 240 V HA 0.611 4.730 4.120 -0.002 0.000 0.308 240 V C -1.155 174.950 176.094 0.019 0.000 1.062 240 V CA -0.562 61.726 62.300 -0.020 0.000 0.901 240 V CB 2.064 33.837 31.823 -0.083 0.000 1.003 240 V HN 0.453 nan 8.190 nan 0.000 0.425 241 E N 2.587 122.809 120.200 0.036 0.000 2.312 241 E HA 0.766 5.115 4.350 -0.002 0.000 0.267 241 E C -1.001 175.653 176.600 0.091 0.000 0.894 241 E CA -0.848 55.582 56.400 0.050 0.000 0.773 241 E CB 2.498 32.204 29.700 0.009 0.000 1.241 241 E HN 0.868 nan 8.360 nan 0.000 0.432 242 E N 0.016 120.272 120.200 0.094 0.000 2.413 242 E HA 0.842 5.191 4.350 -0.002 0.000 0.277 242 E C -1.599 174.981 176.600 -0.034 0.000 0.958 242 E CA -1.482 54.960 56.400 0.071 0.000 0.779 242 E CB 1.843 31.668 29.700 0.208 0.000 1.278 242 E HN 0.447 nan 8.360 nan 0.000 0.456 243 A N 1.959 124.653 122.820 -0.210 0.000 2.455 243 A HA 0.681 5.000 4.320 -0.002 0.000 0.300 243 A C -2.774 174.469 177.584 -0.567 0.000 1.040 243 A CA -1.537 50.354 52.037 -0.243 0.000 0.697 243 A CB 1.592 20.539 19.000 -0.088 0.000 1.265 243 A HN 0.526 nan 8.150 nan 0.000 0.407 244 P HA 0.388 nan 4.420 nan 0.000 0.277 244 P C -0.057 177.203 177.300 -0.066 0.000 1.276 244 P CA -0.085 62.938 63.100 -0.129 0.000 0.788 244 P CB 0.695 32.377 31.700 -0.030 0.000 1.114 245 A N 0.719 123.536 122.820 -0.004 0.000 2.362 245 A HA 0.464 4.783 4.320 -0.002 0.000 0.276 245 A C -2.167 175.428 177.584 0.019 0.000 1.153 245 A CA -1.540 50.506 52.037 0.015 0.000 0.813 245 A CB -1.242 17.739 19.000 -0.031 0.000 1.081 245 A HN 0.346 nan 8.150 nan 0.000 0.507 246 P HA 0.236 nan 4.420 nan 0.000 0.265 246 P C 1.142 178.422 177.300 -0.033 0.000 1.193 246 P CA 1.837 64.934 63.100 -0.004 0.000 0.765 246 P CB 0.711 32.376 31.700 -0.059 0.000 0.823 247 G N 2.691 111.470 108.800 -0.036 0.000 2.225 247 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.254 247 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.254 247 G C 0.165 175.048 174.900 -0.027 0.000 0.988 247 G CA -0.468 44.621 45.100 -0.018 0.000 0.625 247 G HN 0.482 nan 8.290 nan 0.000 0.527 248 I N 3.456 123.984 120.570 -0.070 0.000 2.436 248 I HA 0.269 4.438 4.170 -0.002 0.000 0.289 248 I C 1.496 177.606 176.117 -0.013 0.000 1.083 248 I CA 0.384 61.638 61.300 -0.077 0.000 1.372 248 I CB -0.107 37.831 38.000 -0.104 0.000 1.408 248 I HN 0.371 nan 8.210 nan 0.000 0.516 249 T N 4.825 119.383 114.554 0.007 0.000 2.868 249 T HA 0.268 4.617 4.350 -0.002 0.000 0.292 249 T C -1.692 173.026 174.700 0.029 0.000 1.028 249 T CA -1.492 60.619 62.100 0.018 0.000 1.059 249 T CB 1.020 69.899 68.868 0.019 0.000 0.991 249 T HN 0.306 nan 8.240 nan 0.000 0.531 250 P HA -0.081 nan 4.420 nan 0.000 0.218 250 P C 1.134 178.464 177.300 0.051 0.000 1.148 250 P CA 1.044 64.173 63.100 0.049 0.000 0.822 250 P CB 0.047 31.777 31.700 0.049 0.000 0.784 251 E N -0.599 119.627 120.200 0.042 0.000 2.047 251 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 251 E C 2.039 178.674 176.600 0.060 0.000 0.987 251 E CA 0.910 57.338 56.400 0.047 0.000 0.799 251 E CB -1.094 28.624 29.700 0.030 0.000 0.752 251 E HN 0.189 nan 8.360 nan 0.000 0.449 252 L N 0.483 121.738 121.223 0.054 0.000 2.046 252 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 252 L C 2.688 179.587 176.870 0.048 0.000 1.077 252 L CA 1.220 56.117 54.840 0.095 0.000 0.747 252 L CB -0.244 41.902 42.059 0.145 0.000 0.896 252 L HN 0.088 nan 8.230 nan 0.000 0.432 253 R N 0.277 120.781 120.500 0.007 0.000 2.080 253 R HA -0.247 4.092 4.340 -0.002 0.000 0.236 253 R C 2.461 178.664 176.300 -0.161 0.000 1.137 253 R CA 1.950 58.010 56.100 -0.067 0.000 0.943 253 R CB -0.233 30.085 30.300 0.029 0.000 0.846 253 R HN 0.155 nan 8.270 nan 0.000 0.431 254 R N -0.797 119.679 120.500 -0.040 0.000 2.083 254 R HA -0.243 4.096 4.340 -0.002 0.000 0.237 254 R C 2.255 178.434 176.300 -0.201 0.000 1.137 254 R CA 2.122 58.186 56.100 -0.060 0.000 0.951 254 R CB -0.657 29.676 30.300 0.055 0.000 0.851 254 R HN 0.388 nan 8.270 nan 0.000 0.434 255 Y N 0.384 120.554 120.300 -0.217 0.000 2.097 255 Y HA -0.267 4.282 4.550 -0.002 0.000 0.282 255 Y C 2.032 177.711 175.900 -0.368 0.000 1.152 255 Y CA 2.080 60.046 58.100 -0.224 0.000 1.136 255 Y CB -0.304 38.076 38.460 -0.133 0.000 0.975 255 Y HN 0.162 nan 8.280 nan 0.000 0.498 256 I N 0.365 120.742 120.570 -0.323 0.000 2.406 256 I HA -0.030 4.139 4.170 -0.002 0.000 0.249 256 I C 2.473 178.133 176.117 -0.762 0.000 1.122 256 I CA 1.665 62.569 61.300 -0.660 0.000 1.431 256 I CB -1.049 36.183 38.000 -1.279 0.000 1.087 256 I HN 0.314 nan 8.210 nan 0.000 0.424 257 G N -0.294 107.955 108.800 -0.918 0.000 2.446 257 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 257 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 257 G C 1.564 175.746 174.900 -1.197 0.000 1.168 257 G CA 0.858 45.085 45.100 -1.455 0.000 0.771 257 G HN 0.477 nan 8.290 nan 0.000 0.551 258 E N -0.024 119.640 120.200 -0.895 0.000 2.110 258 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 258 E C 2.744 179.123 176.600 -0.368 0.000 0.988 258 E CA 0.567 56.721 56.400 -0.410 0.000 0.804 258 E CB -0.066 29.470 29.700 -0.274 0.000 0.745 258 E HN 0.331 nan 8.360 nan 0.000 0.458 259 R N -0.157 120.062 120.500 -0.468 0.000 2.090 259 R HA -0.054 4.285 4.340 -0.002 0.000 0.228 259 R C 2.408 178.465 176.300 -0.405 0.000 1.110 259 R CA 1.087 56.950 56.100 -0.396 0.000 0.973 259 R CB -0.218 29.831 30.300 -0.418 0.000 0.869 259 R HN 0.218 nan 8.270 nan 0.000 0.440 260 C N -0.202 118.758 119.300 -0.566 0.000 2.453 260 C HA -0.014 4.445 4.460 -0.002 0.000 0.277 260 C C 2.866 177.521 174.990 -0.559 0.000 1.262 260 C CA 0.784 59.242 59.018 -0.933 0.000 1.718 260 C CB -0.855 26.204 27.740 -1.134 0.000 2.031 260 C HN 0.598 nan 8.230 nan 0.000 0.480 261 A N 0.407 123.048 122.820 -0.298 0.000 1.902 261 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 261 A C 2.285 179.825 177.584 -0.073 0.000 1.181 261 A CA 1.871 53.855 52.037 -0.088 0.000 0.623 261 A CB -0.572 18.453 19.000 0.042 0.000 0.818 261 A HN 0.568 nan 8.150 nan 0.000 0.443 262 K N 0.109 120.438 120.400 -0.118 0.000 2.057 262 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 262 K C 2.168 178.731 176.600 -0.061 0.000 1.049 262 K CA 1.454 57.690 56.287 -0.086 0.000 0.931 262 K CB -0.492 31.938 32.500 -0.116 0.000 0.714 262 K HN 0.358 nan 8.250 nan 0.000 0.440 263 A N 1.020 123.787 122.820 -0.090 0.000 1.908 263 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 263 A C 2.663 180.287 177.584 0.067 0.000 1.181 263 A CA 1.836 53.863 52.037 -0.017 0.000 0.627 263 A CB -1.104 17.898 19.000 0.003 0.000 0.818 263 A HN 0.535 nan 8.150 nan 0.000 0.445 264 C N -1.263 118.096 119.300 0.097 0.000 2.413 264 C HA -0.099 4.360 4.460 -0.002 0.000 0.276 264 C C 2.743 177.814 174.990 0.135 0.000 1.248 264 C CA 1.153 60.268 59.018 0.161 0.000 1.742 264 C CB -1.370 26.470 27.740 0.166 0.000 2.017 264 C HN 0.476 nan 8.230 nan 0.000 0.481 265 V N 1.179 121.137 119.914 0.073 0.000 2.295 265 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 265 V C 2.109 178.228 176.094 0.041 0.000 1.049 265 V CA 2.370 64.701 62.300 0.050 0.000 1.024 265 V CB -0.770 31.066 31.823 0.022 0.000 0.648 265 V HN 0.451 nan 8.190 nan 0.000 0.447 266 D N 0.400 120.816 120.400 0.027 0.000 2.123 266 D HA -0.144 4.494 4.640 -0.002 0.000 0.196 266 D C 1.851 178.168 176.300 0.028 0.000 0.992 266 D CA 1.932 55.941 54.000 0.016 0.000 0.833 266 D CB -0.249 40.550 40.800 -0.001 0.000 0.954 266 D HN 0.678 nan 8.370 nan 0.000 0.455 267 I N -3.912 116.690 120.570 0.054 0.000 3.793 267 I HA 0.314 4.483 4.170 -0.002 0.000 0.315 267 I C 1.055 177.219 176.117 0.079 0.000 1.275 267 I CA 0.415 61.753 61.300 0.063 0.000 1.214 267 I CB -0.055 37.992 38.000 0.078 0.000 1.018 267 I HN -0.006 nan 8.210 nan 0.000 0.439 268 G N 1.615 110.465 108.800 0.083 0.000 2.272 268 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.280 268 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.280 268 G C -0.070 174.881 174.900 0.085 0.000 1.067 268 G CA 0.198 45.338 45.100 0.066 0.000 0.902 268 G HN 0.647 nan 8.290 nan 0.000 0.500 269 Y N 0.285 120.602 120.300 0.028 0.000 2.480 269 Y HA 0.518 5.067 4.550 -0.002 0.000 0.338 269 Y C 0.920 176.841 175.900 0.035 0.000 1.220 269 Y CA 0.200 58.322 58.100 0.036 0.000 1.430 269 Y CB 0.600 39.099 38.460 0.066 0.000 1.311 269 Y HN 0.431 nan 8.280 nan 0.000 0.575 270 R N 3.415 123.575 120.500 -0.567 0.000 2.564 270 R HA 0.541 4.880 4.340 -0.002 0.000 0.284 270 R C -0.488 175.583 176.300 -0.381 0.000 1.031 270 R CA 0.206 56.130 56.100 -0.293 0.000 0.904 270 R CB 1.343 31.528 30.300 -0.191 0.000 1.199 270 R HN 1.028 nan 8.270 nan 0.000 0.443 271 G N 1.721 110.471 108.800 -0.084 0.000 2.548 271 G HA2 0.024 3.983 3.960 -0.002 0.000 0.208 271 G HA3 0.024 3.983 3.960 -0.002 0.000 0.208 271 G C -0.916 174.093 174.900 0.181 0.000 1.308 271 G CA -0.412 44.682 45.100 -0.011 0.000 0.924 271 G HN 0.861 nan 8.290 nan 0.000 0.540 272 A N -0.496 122.417 122.820 0.155 0.000 2.371 272 A HA 0.905 5.224 4.320 -0.002 0.000 0.257 272 A C 0.894 178.688 177.584 0.351 0.000 1.089 272 A CA 1.219 53.382 52.037 0.211 0.000 0.794 272 A CB 0.869 19.936 19.000 0.111 0.000 1.029 272 A HN 2.568 nan 8.150 nan 0.000 0.488 273 G N -0.529 108.429 108.800 0.264 0.000 2.677 273 G HA2 0.583 4.542 3.960 -0.002 0.000 0.291 273 G HA3 0.583 4.542 3.960 -0.002 0.000 0.291 273 G C -1.131 173.826 174.900 0.096 0.000 1.435 273 G CA -0.369 44.810 45.100 0.132 0.000 0.826 273 G HN 0.791 nan 8.290 nan 0.000 0.491 274 T N 0.858 115.434 114.554 0.037 0.000 2.840 274 T HA 0.480 4.828 4.350 -0.002 0.000 0.287 274 T C -1.206 173.519 174.700 0.042 0.000 0.991 274 T CA -0.204 61.966 62.100 0.118 0.000 0.964 274 T CB 0.964 69.904 68.868 0.119 0.000 0.954 274 T HN 0.273 nan 8.240 nan 0.000 0.438 275 F N 2.526 122.503 119.950 0.044 0.000 2.390 275 F HA 0.307 4.833 4.527 -0.001 0.000 0.361 275 F C 1.127 176.861 175.800 -0.109 0.000 1.124 275 F CA -0.865 57.143 58.000 0.013 0.000 1.149 275 F CB 0.660 39.713 39.000 0.088 0.000 1.160 275 F HN 0.458 nan 8.300 nan 0.000 0.501 276 E N 3.958 124.040 120.200 -0.197 0.000 2.229 276 E HA 0.356 4.705 4.350 -0.002 0.000 0.283 276 E C -1.138 175.148 176.600 -0.524 0.000 1.030 276 E CA -0.291 55.936 56.400 -0.289 0.000 0.836 276 E CB 1.057 30.573 29.700 -0.308 0.000 1.068 276 E HN 0.332 nan 8.360 nan 0.000 0.401 277 F N 1.819 121.730 119.950 -0.064 0.000 2.546 277 F HA 0.365 4.891 4.527 -0.002 0.000 0.320 277 F C -0.010 175.818 175.800 0.047 0.000 1.076 277 F CA -0.947 57.117 58.000 0.107 0.000 0.928 277 F CB 1.085 40.327 39.000 0.403 0.000 1.189 277 F HN 0.169 nan 8.300 nan 0.000 0.465 278 L N 2.982 124.398 121.223 0.320 0.000 2.305 278 L HA 0.343 4.682 4.340 -0.002 0.000 0.281 278 L C -0.972 176.150 176.870 0.420 0.000 1.085 278 L CA -0.409 54.597 54.840 0.276 0.000 0.813 278 L CB 0.976 43.139 42.059 0.173 0.000 1.157 278 L HN 0.539 nan 8.230 nan 0.000 0.436 279 F N 3.760 123.770 119.950 0.099 0.000 2.460 279 F HA 0.472 4.998 4.527 -0.002 0.000 0.341 279 F C -0.262 175.511 175.800 -0.045 0.000 1.130 279 F CA -0.223 57.718 58.000 -0.098 0.000 0.962 279 F CB 1.117 39.931 39.000 -0.310 0.000 1.171 279 F HN 0.464 nan 8.300 nan 0.000 0.436 280 E N 4.894 124.773 120.200 -0.535 0.000 2.321 280 E HA 0.228 4.577 4.350 -0.002 0.000 0.278 280 E C -0.855 175.466 176.600 -0.465 0.000 0.902 280 E CA -0.662 55.503 56.400 -0.391 0.000 0.758 280 E CB 1.114 30.745 29.700 -0.116 0.000 1.213 280 E HN 0.733 nan 8.360 nan 0.000 0.426 281 N N 2.500 120.955 118.700 -0.409 0.000 2.727 281 N HA -0.234 4.505 4.740 -0.002 0.000 0.249 281 N C 0.528 175.807 175.510 -0.384 0.000 1.048 281 N CA 1.517 54.390 53.050 -0.295 0.000 0.714 281 N CB -1.310 37.087 38.487 -0.150 0.000 0.959 281 N HN 0.979 nan 8.380 nan 0.000 0.544 282 G N -1.289 107.111 108.800 -0.665 0.000 2.162 282 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 282 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 282 G C -0.273 174.331 174.900 -0.493 0.000 0.976 282 G CA 0.758 45.563 45.100 -0.492 0.000 0.655 282 G HN 0.501 nan 8.290 nan 0.000 0.533 283 E N -0.623 119.143 120.200 -0.724 0.000 2.199 283 E HA 0.613 4.962 4.350 -0.002 0.000 0.269 283 E C -0.632 175.581 176.600 -0.645 0.000 0.899 283 E CA -0.786 55.285 56.400 -0.548 0.000 0.772 283 E CB 1.321 30.727 29.700 -0.489 0.000 1.155 283 E HN 0.134 nan 8.360 nan 0.000 0.408 284 F N 1.500 121.259 119.950 -0.318 0.000 2.385 284 F HA 0.320 4.846 4.527 -0.002 0.000 0.336 284 F C -0.184 175.421 175.800 -0.325 0.000 1.100 284 F CA -0.404 57.502 58.000 -0.158 0.000 1.116 284 F CB 0.779 39.597 39.000 -0.303 0.000 1.166 284 F HN 0.307 nan 8.300 nan 0.000 0.511 285 Y N 3.078 123.737 120.300 0.598 0.000 2.322 285 Y HA 0.253 4.802 4.550 -0.001 0.000 0.324 285 Y C -0.449 175.772 175.900 0.535 0.000 1.027 285 Y CA -1.316 57.078 58.100 0.489 0.000 1.179 285 Y CB 1.023 39.630 38.460 0.244 0.000 1.136 285 Y HN 0.474 nan 8.280 nan 0.000 0.449 286 F N 5.559 125.779 119.950 0.451 0.000 2.572 286 F HA 0.220 4.746 4.527 -0.001 0.000 0.370 286 F C 0.818 176.613 175.800 -0.009 0.000 1.103 286 F CA 0.136 58.075 58.000 -0.101 0.000 1.286 286 F CB 0.639 39.560 39.000 -0.131 0.000 1.105 286 F HN 0.571 nan 8.300 nan 0.000 0.583 287 I N 0.479 120.480 120.570 -0.950 0.000 4.033 287 I HA 0.382 4.551 4.170 -0.002 0.000 0.296 287 I C -0.815 174.756 176.117 -0.911 0.000 1.210 287 I CA -0.158 60.767 61.300 -0.626 0.000 1.341 287 I CB 0.188 38.028 38.000 -0.267 0.000 1.369 287 I HN 0.525 nan 8.210 nan 0.000 0.453 288 E N 1.700 121.117 120.200 -1.305 0.000 2.407 288 E HA 0.503 4.852 4.350 -0.002 0.000 0.279 288 E C -1.367 174.875 176.600 -0.597 0.000 1.012 288 E CA -0.847 55.091 56.400 -0.769 0.000 0.800 288 E CB 2.315 31.826 29.700 -0.315 0.000 1.276 288 E HN 0.171 nan 8.360 nan 0.000 0.452 289 M N 2.219 121.713 119.600 -0.177 0.000 2.311 289 M HA 0.406 4.885 4.480 -0.002 0.000 0.325 289 M C -1.707 174.520 176.300 -0.121 0.000 1.061 289 M CA -0.658 54.532 55.300 -0.183 0.000 0.957 289 M CB 1.430 33.843 32.600 -0.313 0.000 1.646 289 M HN 0.462 nan 8.290 nan 0.000 0.434 290 N N 2.499 121.145 118.700 -0.090 0.000 2.430 290 N HA 0.289 5.028 4.740 -0.002 0.000 0.292 290 N C 0.434 175.970 175.510 0.043 0.000 1.051 290 N CA -0.116 52.933 53.050 -0.002 0.000 0.917 290 N CB 1.799 40.305 38.487 0.032 0.000 1.164 290 N HN 0.742 nan 8.380 nan 0.000 0.484 291 T N -2.081 112.545 114.554 0.119 0.000 3.044 291 T HA 0.044 4.393 4.350 -0.002 0.000 0.250 291 T C 0.848 175.676 174.700 0.213 0.000 1.081 291 T CA -0.103 62.138 62.100 0.236 0.000 1.040 291 T CB 0.353 69.370 68.868 0.249 0.000 0.962 291 T HN 0.560 nan 8.240 nan 0.000 0.506 292 R N 0.414 121.016 120.500 0.170 0.000 2.577 292 R HA 0.589 4.928 4.340 -0.002 0.000 0.269 292 R C -0.192 176.197 176.300 0.149 0.000 1.084 292 R CA -0.933 55.263 56.100 0.161 0.000 1.163 292 R CB 0.224 30.637 30.300 0.188 0.000 1.100 292 R HN 0.147 nan 8.270 nan 0.000 0.547 293 I N 1.111 121.763 120.570 0.136 0.000 2.648 293 I HA -0.046 4.123 4.170 -0.002 0.000 0.284 293 I C -0.114 176.134 176.117 0.218 0.000 1.153 293 I CA 0.609 61.980 61.300 0.118 0.000 1.426 293 I CB 0.796 38.802 38.000 0.010 0.000 1.381 293 I HN 0.561 nan 8.210 nan 0.000 0.571 294 Q N 4.389 124.317 119.800 0.213 0.000 2.241 294 Q HA 0.309 4.648 4.340 -0.002 0.000 0.262 294 Q C 1.068 177.181 176.000 0.189 0.000 1.014 294 Q CA -0.906 54.996 55.803 0.165 0.000 0.885 294 Q CB 1.852 30.638 28.738 0.079 0.000 1.311 294 Q HN 0.565 nan 8.270 nan 0.000 0.461 295 V N 1.231 120.995 119.914 -0.250 0.000 2.277 295 V HA -0.305 3.814 4.120 -0.002 0.000 0.253 295 V C 1.895 177.941 176.094 -0.081 0.000 1.067 295 V CA 2.438 64.541 62.300 -0.328 0.000 1.047 295 V CB -0.617 30.890 31.823 -0.528 0.000 0.649 295 V HN 0.852 nan 8.190 nan 0.000 0.447 296 E N 0.763 120.930 120.200 -0.055 0.000 2.476 296 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 296 E C 1.772 178.359 176.600 -0.023 0.000 1.064 296 E CA 0.558 56.928 56.400 -0.051 0.000 0.866 296 E CB -0.800 28.883 29.700 -0.030 0.000 0.952 296 E HN 0.922 nan 8.360 nan 0.000 0.492 297 H N 1.184 120.272 119.070 0.031 0.000 2.426 297 H HA 0.014 4.569 4.556 -0.002 0.000 0.298 297 H C -0.948 174.404 175.328 0.040 0.000 1.107 297 H CA 1.083 57.161 56.048 0.050 0.000 1.298 297 H CB -1.632 28.172 29.762 0.071 0.000 1.377 297 H HN 0.159 nan 8.280 nan 0.000 0.519 298 P HA -0.138 nan 4.420 nan 0.000 0.218 298 P C 2.263 179.526 177.300 -0.062 0.000 1.148 298 P CA 1.863 64.821 63.100 -0.238 0.000 0.822 298 P CB -0.254 31.275 31.700 -0.286 0.000 0.784 299 V N -3.704 116.187 119.914 -0.038 0.000 2.407 299 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 299 V C 1.913 178.020 176.094 0.021 0.000 1.055 299 V CA 2.498 64.801 62.300 0.006 0.000 1.049 299 V CB -2.252 29.573 31.823 0.004 0.000 0.662 299 V HN 0.061 nan 8.190 nan 0.000 0.455 300 T N 0.443 115.018 114.554 0.034 0.000 2.777 300 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 300 T C 1.811 176.537 174.700 0.044 0.000 1.040 300 T CA 1.889 64.019 62.100 0.049 0.000 1.141 300 T CB -0.317 68.599 68.868 0.080 0.000 0.868 300 T HN 0.696 nan 8.240 nan 0.000 0.444 301 E N 0.837 121.068 120.200 0.052 0.000 2.085 301 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 301 E C 2.215 178.808 176.600 -0.012 0.000 0.994 301 E CA 0.988 57.410 56.400 0.036 0.000 0.801 301 E CB -0.164 29.572 29.700 0.060 0.000 0.743 301 E HN 0.355 nan 8.360 nan 0.000 0.453 302 M N 0.379 119.969 119.600 -0.018 0.000 2.159 302 M HA -0.094 4.385 4.480 -0.002 0.000 0.263 302 M C 2.551 178.788 176.300 -0.105 0.000 1.063 302 M CA 1.286 56.532 55.300 -0.091 0.000 1.110 302 M CB -0.854 31.761 32.600 0.026 0.000 1.374 302 M HN 0.224 nan 8.290 nan 0.000 0.411 303 I N -2.558 118.040 120.570 0.045 0.000 3.419 303 I HA 0.021 4.190 4.170 -0.002 0.000 0.286 303 I C 1.750 177.901 176.117 0.056 0.000 1.268 303 I CA 1.149 62.517 61.300 0.114 0.000 1.414 303 I CB -0.509 37.553 38.000 0.104 0.000 1.074 303 I HN 0.231 nan 8.210 nan 0.000 0.457 304 T N -3.588 110.976 114.554 0.016 0.000 2.955 304 T HA 0.430 4.779 4.350 -0.002 0.000 0.251 304 T C 1.659 176.356 174.700 -0.006 0.000 1.002 304 T CA 0.502 62.606 62.100 0.008 0.000 0.970 304 T CB 0.454 69.320 68.868 -0.004 0.000 1.091 304 T HN 0.571 nan 8.240 nan 0.000 0.495 305 G N 1.212 109.996 108.800 -0.027 0.000 2.184 305 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.264 305 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.264 305 G C 0.072 174.965 174.900 -0.012 0.000 0.975 305 G CA 0.111 45.192 45.100 -0.031 0.000 0.642 305 G HN 0.773 nan 8.290 nan 0.000 0.536 306 V N 1.691 121.603 119.914 -0.002 0.000 2.432 306 V HA 0.362 4.481 4.120 -0.002 0.000 0.271 306 V C 0.344 176.454 176.094 0.026 0.000 1.046 306 V CA -0.633 61.671 62.300 0.007 0.000 0.945 306 V CB 1.728 33.552 31.823 0.002 0.000 0.992 306 V HN 0.337 nan 8.190 nan 0.000 0.471 307 D N 4.594 125.009 120.400 0.025 0.000 2.374 307 D HA 0.160 4.799 4.640 -0.002 0.000 0.240 307 D C 0.932 177.255 176.300 0.038 0.000 1.229 307 D CA 0.039 54.063 54.000 0.039 0.000 0.895 307 D CB 1.174 41.991 40.800 0.028 0.000 1.046 307 D HN 0.464 nan 8.370 nan 0.000 0.498 308 L N 4.150 125.406 121.223 0.056 0.000 2.156 308 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 308 L C 2.207 179.071 176.870 -0.010 0.000 1.095 308 L CA 0.416 55.272 54.840 0.028 0.000 0.770 308 L CB -0.115 41.970 42.059 0.043 0.000 0.914 308 L HN 0.516 nan 8.230 nan 0.000 0.439 309 I N 0.156 120.708 120.570 -0.031 0.000 2.202 309 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 309 I C 2.402 178.529 176.117 0.017 0.000 1.091 309 I CA 1.517 62.806 61.300 -0.018 0.000 1.368 309 I CB -0.867 37.102 38.000 -0.052 0.000 1.058 309 I HN 0.271 nan 8.210 nan 0.000 0.410 310 K N 0.586 120.994 120.400 0.013 0.000 2.103 310 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 310 K C 2.022 178.628 176.600 0.010 0.000 1.048 310 K CA 1.108 57.403 56.287 0.013 0.000 0.930 310 K CB -0.033 32.474 32.500 0.012 0.000 0.716 310 K HN 0.238 nan 8.250 nan 0.000 0.444 311 E N 1.120 121.326 120.200 0.010 0.000 2.085 311 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 311 E C 2.069 178.669 176.600 0.001 0.000 0.994 311 E CA 1.277 57.682 56.400 0.007 0.000 0.801 311 E CB -0.146 29.562 29.700 0.014 0.000 0.743 311 E HN 0.399 nan 8.360 nan 0.000 0.453 312 Q N 0.153 119.951 119.800 -0.002 0.000 2.077 312 Q HA -0.147 4.192 4.340 -0.002 0.000 0.206 312 Q C 2.493 178.467 176.000 -0.044 0.000 0.989 312 Q CA 1.257 57.040 55.803 -0.033 0.000 0.853 312 Q CB -0.220 28.494 28.738 -0.040 0.000 0.907 312 Q HN 0.279 nan 8.270 nan 0.000 0.418 313 L N -0.142 121.074 121.223 -0.011 0.000 2.056 313 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 313 L C 2.512 179.375 176.870 -0.012 0.000 1.078 313 L CA 1.021 55.856 54.840 -0.008 0.000 0.749 313 L CB -0.362 41.708 42.059 0.019 0.000 0.901 313 L HN 0.133 nan 8.230 nan 0.000 0.433 314 R N 0.256 120.752 120.500 -0.006 0.000 2.073 314 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 314 R C 2.318 178.611 176.300 -0.012 0.000 1.134 314 R CA 1.457 57.554 56.100 -0.006 0.000 0.952 314 R CB -0.481 29.818 30.300 -0.002 0.000 0.850 314 R HN 0.292 nan 8.270 nan 0.000 0.433 315 I N 0.657 121.217 120.570 -0.016 0.000 2.163 315 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 315 I C 2.599 178.698 176.117 -0.030 0.000 1.085 315 I CA 1.430 62.717 61.300 -0.021 0.000 1.347 315 I CB -0.384 37.603 38.000 -0.023 0.000 1.044 315 I HN 0.214 nan 8.210 nan 0.000 0.408 316 A N 0.473 123.268 122.820 -0.042 0.000 1.972 316 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 316 A C 2.435 180.004 177.584 -0.025 0.000 1.169 316 A CA 1.698 53.708 52.037 -0.045 0.000 0.635 316 A CB -0.718 18.241 19.000 -0.068 0.000 0.810 316 A HN 0.443 nan 8.150 nan 0.000 0.446 317 A N -2.004 120.806 122.820 -0.018 0.000 2.119 317 A HA 0.380 4.699 4.320 -0.002 0.000 0.216 317 A C 1.815 179.393 177.584 -0.010 0.000 1.152 317 A CA 1.421 53.453 52.037 -0.010 0.000 0.708 317 A CB -0.720 18.277 19.000 -0.005 0.000 0.805 317 A HN 1.873 nan 8.150 nan 0.000 0.460 318 G N -1.638 107.154 108.800 -0.013 0.000 2.148 318 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.203 318 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.203 318 G C -0.050 174.845 174.900 -0.009 0.000 0.993 318 G CA 0.096 45.189 45.100 -0.011 0.000 0.661 318 G HN 0.569 nan 8.290 nan 0.000 0.518 319 Q N 0.992 120.787 119.800 -0.008 0.000 2.259 319 Q HA 0.454 4.793 4.340 -0.002 0.000 0.246 319 Q C -2.072 173.925 176.000 -0.005 0.000 0.920 319 Q CA -1.657 54.143 55.803 -0.006 0.000 0.895 319 Q CB 1.755 30.490 28.738 -0.004 0.000 1.220 319 Q HN 0.293 nan 8.270 nan 0.000 0.439 320 P HA 0.070 nan 4.420 nan 0.000 0.276 320 P C -0.493 176.805 177.300 -0.003 0.000 1.261 320 P CA -0.315 62.783 63.100 -0.003 0.000 0.800 320 P CB 0.655 32.352 31.700 -0.004 0.000 1.066 321 L N 0.971 122.193 121.223 -0.001 0.000 2.559 321 L HA -0.050 4.289 4.340 -0.002 0.000 0.282 321 L C 2.007 178.872 176.870 -0.008 0.000 1.232 321 L CA 0.223 55.061 54.840 -0.003 0.000 0.885 321 L CB -0.239 41.817 42.059 -0.004 0.000 1.131 321 L HN 0.496 nan 8.230 nan 0.000 0.498 322 S N 3.518 119.214 115.700 -0.008 0.000 2.515 322 S HA 0.037 4.506 4.470 -0.002 0.000 0.231 322 S C 0.465 175.056 174.600 -0.015 0.000 0.987 322 S CA -0.000 58.195 58.200 -0.009 0.000 0.936 322 S CB -0.158 63.039 63.200 -0.005 0.000 0.766 322 S HN 0.517 nan 8.310 nan 0.000 0.528 323 I N -1.549 119.006 120.570 -0.024 0.000 2.730 323 I HA 0.662 4.831 4.170 -0.002 0.000 0.298 323 I C -0.981 175.104 176.117 -0.054 0.000 1.089 323 I CA -1.278 59.998 61.300 -0.040 0.000 1.041 323 I CB 1.872 39.840 38.000 -0.052 0.000 1.235 323 I HN -0.117 nan 8.210 nan 0.000 0.423 324 K N 2.463 122.825 120.400 -0.064 0.000 2.090 324 K HA 0.297 4.616 4.320 -0.002 0.000 0.249 324 K C 0.626 177.149 176.600 -0.128 0.000 0.995 324 K CA -0.560 55.682 56.287 -0.075 0.000 0.914 324 K CB 1.268 33.735 32.500 -0.055 0.000 1.057 324 K HN 0.529 nan 8.250 nan 0.000 0.462 325 Q N 1.457 121.171 119.800 -0.142 0.000 2.096 325 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 325 Q C 0.871 176.722 176.000 -0.249 0.000 0.982 325 Q CA 1.989 57.656 55.803 -0.227 0.000 0.850 325 Q CB -0.013 28.610 28.738 -0.192 0.000 0.901 325 Q HN 0.566 nan 8.270 nan 0.000 0.422 326 E N 0.015 120.117 120.200 -0.163 0.000 2.409 326 E HA -0.134 4.215 4.350 -0.002 0.000 0.198 326 E C 1.102 177.578 176.600 -0.206 0.000 1.024 326 E CA 1.140 57.457 56.400 -0.138 0.000 0.861 326 E CB 0.016 29.688 29.700 -0.047 0.000 0.788 326 E HN 0.532 nan 8.360 nan 0.000 0.521 327 E N 0.027 120.092 120.200 -0.225 0.000 2.474 327 E HA 0.077 4.426 4.350 -0.002 0.000 0.195 327 E C -0.423 175.942 176.600 -0.391 0.000 1.039 327 E CA -0.082 56.195 56.400 -0.206 0.000 0.881 327 E CB 0.799 30.453 29.700 -0.076 0.000 0.970 327 E HN -0.008 nan 8.360 nan 0.000 0.486 328 V N 3.055 122.664 119.914 -0.507 0.000 2.385 328 V HA 0.117 4.236 4.120 -0.002 0.000 0.269 328 V C -0.332 175.406 176.094 -0.593 0.000 1.043 328 V CA -0.258 61.786 62.300 -0.427 0.000 0.906 328 V CB 0.453 32.074 31.823 -0.337 0.000 0.995 328 V HN 0.224 nan 8.190 nan 0.000 0.467 329 H N 3.111 122.153 119.070 -0.047 0.000 2.667 329 H HA 0.375 4.930 4.556 -0.002 0.000 0.353 329 H C -0.659 174.668 175.328 -0.001 0.000 1.072 329 H CA -0.679 55.356 56.048 -0.021 0.000 1.214 329 H CB 2.173 31.931 29.762 -0.007 0.000 1.600 329 H HN 0.364 nan 8.280 nan 0.000 0.527 330 V N 4.167 124.154 119.914 0.123 0.000 2.446 330 V HA 0.110 4.229 4.120 -0.002 0.000 0.276 330 V C 0.760 176.923 176.094 0.114 0.000 1.030 330 V CA 0.269 62.627 62.300 0.096 0.000 1.033 330 V CB 0.167 32.034 31.823 0.074 0.000 0.993 330 V HN 0.578 nan 8.190 nan 0.000 0.477 331 R N 3.795 124.373 120.500 0.131 0.000 2.532 331 R HA 0.607 4.946 4.340 -0.002 0.000 0.297 331 R C 0.392 176.839 176.300 0.246 0.000 0.984 331 R CA 0.497 56.691 56.100 0.156 0.000 0.884 331 R CB 1.683 32.072 30.300 0.149 0.000 1.182 331 R HN 1.001 nan 8.270 nan 0.000 0.442 332 G N 2.224 111.113 108.800 0.148 0.000 2.598 332 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.244 332 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.244 332 G C -1.171 173.734 174.900 0.010 0.000 1.302 332 G CA 0.239 45.334 45.100 -0.007 0.000 0.903 332 G HN 0.838 nan 8.290 nan 0.000 0.575 333 H N -0.858 118.023 119.070 -0.315 0.000 2.974 333 H HA 0.695 5.250 4.556 -0.002 0.000 0.366 333 H C -0.103 175.143 175.328 -0.137 0.000 1.155 333 H CA 0.405 56.363 56.048 -0.151 0.000 1.186 333 H CB 1.602 31.270 29.762 -0.156 0.000 1.799 333 H HN 1.446 nan 8.280 nan 0.000 0.541 334 A N 3.341 126.121 122.820 -0.068 0.000 2.414 334 A HA 0.690 5.009 4.320 -0.002 0.000 0.306 334 A C -1.475 176.167 177.584 0.096 0.000 1.054 334 A CA -0.577 51.513 52.037 0.088 0.000 0.724 334 A CB 1.469 20.557 19.000 0.147 0.000 1.267 334 A HN 0.421 nan 8.150 nan 0.000 0.418 335 V N 1.333 121.337 119.914 0.150 0.000 2.680 335 V HA 0.568 4.687 4.120 -0.002 0.000 0.309 335 V C -0.215 175.948 176.094 0.115 0.000 1.052 335 V CA -0.522 61.879 62.300 0.168 0.000 0.908 335 V CB 1.787 33.755 31.823 0.242 0.000 1.001 335 V HN 0.983 nan 8.190 nan 0.000 0.431 336 E N 2.658 122.911 120.200 0.088 0.000 2.176 336 E HA 0.500 4.849 4.350 -0.002 0.000 0.267 336 E C -1.586 175.042 176.600 0.047 0.000 0.893 336 E CA -0.447 55.986 56.400 0.056 0.000 0.761 336 E CB 1.653 31.361 29.700 0.013 0.000 1.133 336 E HN 0.741 nan 8.360 nan 0.000 0.409 337 C N 4.720 124.055 119.300 0.058 0.000 2.281 337 C HA 0.455 4.914 4.460 -0.002 0.000 0.325 337 C C 0.140 175.165 174.990 0.058 0.000 1.282 337 C CA -0.717 58.329 59.018 0.045 0.000 1.640 337 C CB 0.144 27.918 27.740 0.057 0.000 2.288 337 C HN 0.724 nan 8.230 nan 0.000 0.507 338 R N 3.126 123.646 120.500 0.032 0.000 2.389 338 R HA 0.385 4.724 4.340 -0.002 0.000 0.295 338 R C -0.426 175.918 176.300 0.073 0.000 1.075 338 R CA -0.127 55.993 56.100 0.033 0.000 1.005 338 R CB 0.435 30.738 30.300 0.005 0.000 0.987 338 R HN 0.549 nan 8.270 nan 0.000 0.452 339 I N 3.400 124.031 120.570 0.101 0.000 2.312 339 I HA 0.203 4.372 4.170 -0.002 0.000 0.290 339 I C -0.140 176.045 176.117 0.114 0.000 1.008 339 I CA -0.518 60.870 61.300 0.146 0.000 1.226 339 I CB 0.841 39.007 38.000 0.276 0.000 1.371 339 I HN 0.567 nan 8.210 nan 0.000 0.468 340 N N 3.908 122.670 118.700 0.103 0.000 2.362 340 N HA 0.583 5.322 4.740 -0.002 0.000 0.298 340 N C -0.239 175.323 175.510 0.087 0.000 1.048 340 N CA -0.625 52.480 53.050 0.093 0.000 0.858 340 N CB 2.133 40.674 38.487 0.090 0.000 1.218 340 N HN 0.713 nan 8.380 nan 0.000 0.488 341 A N 2.409 125.279 122.820 0.083 0.000 2.539 341 A HA 0.216 4.535 4.320 -0.002 0.000 0.306 341 A C -0.196 177.416 177.584 0.046 0.000 1.392 341 A CA 0.002 52.076 52.037 0.063 0.000 1.060 341 A CB -0.581 18.457 19.000 0.063 0.000 1.134 341 A HN 0.808 nan 8.150 nan 0.000 0.542 342 E N 1.853 122.071 120.200 0.030 0.000 2.366 342 E HA 0.318 4.667 4.350 -0.002 0.000 0.278 342 E C -1.556 175.017 176.600 -0.046 0.000 0.923 342 E CA -0.967 55.440 56.400 0.012 0.000 0.761 342 E CB 1.162 30.896 29.700 0.057 0.000 1.231 342 E HN 0.345 nan 8.360 nan 0.000 0.443 343 D N 2.839 123.193 120.400 -0.077 0.000 2.390 343 D HA 0.062 4.701 4.640 -0.002 0.000 0.249 343 D C -1.274 174.845 176.300 -0.303 0.000 1.144 343 D CA -1.861 52.056 54.000 -0.138 0.000 0.880 343 D CB 1.382 42.119 40.800 -0.105 0.000 1.182 343 D HN 0.266 nan 8.370 nan 0.000 0.451 344 P HA -0.072 nan 4.420 nan 0.000 0.223 344 P C 0.224 177.130 177.300 -0.658 0.000 1.151 344 P CA 1.026 63.843 63.100 -0.471 0.000 0.787 344 P CB 0.451 32.009 31.700 -0.238 0.000 0.788 345 N N -0.890 117.559 118.700 -0.418 0.000 2.482 345 N HA -0.035 4.704 4.740 -0.002 0.000 0.179 345 N C 1.645 177.044 175.510 -0.184 0.000 1.039 345 N CA 1.156 54.045 53.050 -0.269 0.000 0.884 345 N CB -0.306 38.105 38.487 -0.127 0.000 1.113 345 N HN 0.159 nan 8.380 nan 0.000 0.440 346 T N -2.746 111.709 114.554 -0.165 0.000 3.037 346 T HA 0.147 4.496 4.350 -0.002 0.000 0.252 346 T C 0.478 175.266 174.700 0.147 0.000 1.073 346 T CA -0.112 61.993 62.100 0.007 0.000 1.091 346 T CB -0.350 68.518 68.868 -0.000 0.000 0.935 346 T HN 0.153 nan 8.240 nan 0.000 0.488 347 F N 0.292 120.241 119.950 -0.003 0.000 2.973 347 F HA -0.168 4.356 4.527 -0.005 0.000 0.299 347 F C 0.375 176.175 175.800 0.001 0.000 0.737 347 F CA -0.098 57.902 58.000 -0.001 0.000 1.151 347 F CB -2.230 36.768 39.000 -0.003 0.000 1.440 347 F HN 0.268 nan 8.300 nan 0.000 0.367 348 L N 1.146 122.428 121.223 0.100 0.000 2.436 348 L HA 0.317 4.656 4.340 -0.002 0.000 0.265 348 L C -1.657 175.236 176.870 0.038 0.000 1.168 348 L CA -1.854 53.023 54.840 0.062 0.000 0.815 348 L CB 0.286 42.363 42.059 0.030 0.000 1.109 348 L HN -0.343 nan 8.230 nan 0.000 0.462 349 P HA -0.047 nan 4.420 nan 0.000 0.265 349 P C -0.664 176.636 177.300 0.000 0.000 1.187 349 P CA 0.197 63.312 63.100 0.024 0.000 0.766 349 P CB 0.607 32.318 31.700 0.017 0.000 0.820 350 S N 3.380 119.081 115.700 0.001 0.000 2.150 350 S HA 0.358 4.827 4.470 -0.002 0.000 0.171 350 S C -2.303 172.288 174.600 -0.014 0.000 1.620 350 S CA -1.662 56.530 58.200 -0.014 0.000 1.190 350 S CB -0.287 62.903 63.200 -0.016 0.000 1.102 350 S HN 0.262 nan 8.310 nan 0.000 0.464 351 P HA 0.662 nan 4.420 nan 0.000 0.275 351 P C 0.383 177.650 177.300 -0.054 0.000 1.266 351 P CA 0.129 63.204 63.100 -0.042 0.000 0.793 351 P CB 0.823 32.476 31.700 -0.078 0.000 1.074 352 G N -0.844 107.913 108.800 -0.071 0.000 2.362 352 G HA2 0.106 4.065 3.960 -0.002 0.000 0.288 352 G HA3 0.106 4.065 3.960 -0.002 0.000 0.288 352 G C -1.710 173.131 174.900 -0.099 0.000 1.305 352 G CA -0.811 44.245 45.100 -0.075 0.000 0.910 352 G HN 0.647 nan 8.290 nan 0.000 0.518 353 K N 0.300 120.651 120.400 -0.081 0.000 2.227 353 K HA 0.575 4.894 4.320 -0.002 0.000 0.280 353 K C 0.241 176.814 176.600 -0.045 0.000 1.041 353 K CA -0.625 55.608 56.287 -0.090 0.000 0.905 353 K CB 0.463 32.926 32.500 -0.062 0.000 1.068 353 K HN 0.367 nan 8.250 nan 0.000 0.470 354 I N 4.710 125.253 120.570 -0.045 0.000 2.517 354 I HA -0.058 4.111 4.170 -0.002 0.000 0.285 354 I C 1.595 177.739 176.117 0.045 0.000 1.106 354 I CA 0.025 61.334 61.300 0.016 0.000 1.402 354 I CB 1.241 39.255 38.000 0.024 0.000 1.399 354 I HN 0.839 nan 8.210 nan 0.000 0.535 355 T N 3.053 117.644 114.554 0.062 0.000 3.021 355 T HA 0.094 4.443 4.350 -0.002 0.000 0.245 355 T C 0.888 175.645 174.700 0.096 0.000 1.028 355 T CA 0.070 62.209 62.100 0.066 0.000 1.139 355 T CB 0.234 69.128 68.868 0.044 0.000 0.884 355 T HN 0.534 nan 8.240 nan 0.000 0.457 356 R N -0.230 120.338 120.500 0.114 0.000 2.628 356 R HA 0.636 4.975 4.340 -0.002 0.000 0.288 356 R C -2.211 174.222 176.300 0.221 0.000 0.980 356 R CA -1.088 55.092 56.100 0.134 0.000 0.891 356 R CB 1.707 32.051 30.300 0.073 0.000 1.188 356 R HN 0.337 nan 8.270 nan 0.000 0.450 357 F N 3.048 123.041 119.950 0.072 0.000 2.569 357 F HA 0.428 4.954 4.527 -0.002 0.000 0.312 357 F C -1.589 174.271 175.800 0.101 0.000 1.109 357 F CA -0.614 57.427 58.000 0.069 0.000 0.919 357 F CB 1.781 40.829 39.000 0.081 0.000 1.211 357 F HN 0.723 nan 8.300 nan 0.000 0.446 358 H N 4.031 122.448 119.070 -1.088 0.000 2.934 358 H HA 0.705 5.260 4.556 -0.002 0.000 0.340 358 H C -1.418 173.160 175.328 -1.250 0.000 1.008 358 H CA -0.316 55.139 56.048 -0.987 0.000 1.317 358 H CB 1.706 31.199 29.762 -0.449 0.000 1.670 358 H HN 0.907 nan 8.280 nan 0.000 0.516 359 A N 6.063 127.946 122.820 -1.562 0.000 2.327 359 A HA 0.506 4.825 4.320 -0.002 0.000 0.283 359 A C -2.368 174.713 177.584 -0.837 0.000 1.127 359 A CA -1.461 49.851 52.037 -1.208 0.000 0.810 359 A CB 0.041 18.533 19.000 -0.847 0.000 1.066 359 A HN 0.616 nan 8.150 nan 0.000 0.492 360 P HA 0.458 nan 4.420 nan 0.000 0.274 360 P C 0.167 177.369 177.300 -0.162 0.000 1.237 360 P CA 0.125 63.062 63.100 -0.271 0.000 0.793 360 P CB 1.399 32.993 31.700 -0.177 0.000 0.977 361 G N -1.558 107.206 108.800 -0.062 0.000 3.022 361 G HA2 0.736 4.695 3.960 -0.002 0.000 0.284 361 G HA3 0.736 4.695 3.960 -0.002 0.000 0.284 361 G C -0.487 174.444 174.900 0.052 0.000 1.375 361 G CA -0.553 44.549 45.100 0.003 0.000 0.902 361 G HN 0.822 nan 8.290 nan 0.000 0.538 362 G N -1.943 106.908 108.800 0.086 0.000 2.462 362 G HA2 0.367 4.326 3.960 -0.002 0.000 0.685 362 G HA3 0.367 4.326 3.960 -0.002 0.000 0.685 362 G C -0.767 174.265 174.900 0.219 0.000 1.295 362 G CA -0.401 44.777 45.100 0.131 0.000 0.941 362 G HN 1.372 nan 8.290 nan 0.000 0.554 363 F N 2.171 122.152 119.950 0.052 0.000 2.578 363 F HA 0.457 4.983 4.527 -0.002 0.000 0.381 363 F C 1.650 177.508 175.800 0.097 0.000 1.069 363 F CA 0.837 58.878 58.000 0.069 0.000 1.231 363 F CB 0.561 39.599 39.000 0.064 0.000 1.086 363 F HN 2.195 nan 8.300 nan 0.000 0.564 364 G N 3.825 112.630 108.800 0.008 0.000 2.148 364 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.254 364 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.254 364 G C -0.486 174.456 174.900 0.070 0.000 0.981 364 G CA 0.163 45.229 45.100 -0.057 0.000 0.670 364 G HN 0.765 nan 8.290 nan 0.000 0.528 365 V N 0.735 120.712 119.914 0.105 0.000 2.370 365 V HA 0.692 4.811 4.120 -0.002 0.000 0.283 365 V C 0.531 176.706 176.094 0.134 0.000 1.023 365 V CA -0.593 61.776 62.300 0.115 0.000 0.857 365 V CB 1.628 33.512 31.823 0.102 0.000 0.985 365 V HN 0.450 nan 8.190 nan 0.000 0.443 366 R N 4.900 125.492 120.500 0.152 0.000 2.476 366 R HA 0.334 4.673 4.340 -0.002 0.000 0.305 366 R C -1.504 174.946 176.300 0.251 0.000 0.965 366 R CA -0.576 55.621 56.100 0.160 0.000 0.867 366 R CB 1.446 31.803 30.300 0.094 0.000 1.176 366 R HN 0.854 nan 8.270 nan 0.000 0.447 367 W N 6.501 127.825 121.300 0.040 0.000 2.361 367 W HA 0.328 4.987 4.660 -0.002 0.000 0.314 367 W C -1.226 175.325 176.519 0.053 0.000 1.041 367 W CA -0.605 56.771 57.345 0.053 0.000 1.241 367 W CB 1.666 31.166 29.460 0.066 0.000 1.279 367 W HN 0.515 nan 8.180 nan 0.000 0.436 368 E N 4.822 124.699 120.200 -0.538 0.000 2.121 368 E HA 0.257 4.606 4.350 -0.002 0.000 0.255 368 E C -0.987 175.154 176.600 -0.764 0.000 0.906 368 E CA -0.123 55.983 56.400 -0.490 0.000 0.745 368 E CB 1.735 31.279 29.700 -0.260 0.000 1.155 368 E HN 0.317 nan 8.360 nan 0.000 0.424 369 S N 1.429 116.703 115.700 -0.711 0.000 2.543 369 S HA 0.158 4.627 4.470 -0.002 0.000 0.274 369 S C 0.301 174.770 174.600 -0.218 0.000 1.149 369 S CA -0.659 57.218 58.200 -0.539 0.000 0.866 369 S CB 0.565 63.227 63.200 -0.897 0.000 1.111 369 S HN 0.598 nan 8.310 nan 0.000 0.457 370 H N 3.376 122.299 119.070 -0.246 0.000 2.551 370 H HA 0.263 4.817 4.556 -0.002 0.000 0.266 370 H C 1.040 176.195 175.328 -0.288 0.000 0.964 370 H CA 0.264 56.188 56.048 -0.208 0.000 1.180 370 H CB -0.732 28.895 29.762 -0.225 0.000 1.408 370 H HN 0.672 nan 8.280 nan 0.000 0.563 371 I N -0.105 119.997 120.570 -0.779 0.000 2.696 371 I HA 0.327 4.496 4.170 -0.002 0.000 0.284 371 I C -0.619 175.150 176.117 -0.581 0.000 1.129 371 I CA -0.842 59.958 61.300 -0.833 0.000 1.410 371 I CB 0.556 38.137 38.000 -0.698 0.000 1.399 371 I HN 0.047 nan 8.210 nan 0.000 0.579 372 Y N 3.080 123.118 120.300 -0.437 0.000 2.670 372 Y HA 0.770 5.320 4.550 -0.001 0.000 0.334 372 Y C -0.455 175.456 175.900 0.019 0.000 1.185 372 Y CA -1.586 56.396 58.100 -0.197 0.000 1.053 372 Y CB 0.494 38.936 38.460 -0.031 0.000 1.298 372 Y HN 0.813 nan 8.280 nan 0.000 0.459 373 A N 1.042 124.084 122.820 0.369 0.000 2.524 373 A HA 0.456 4.775 4.320 -0.002 0.000 0.250 373 A C 1.368 179.114 177.584 0.271 0.000 1.078 373 A CA 0.907 53.118 52.037 0.290 0.000 0.761 373 A CB -1.297 17.877 19.000 0.291 0.000 1.012 373 A HN 2.224 nan 8.150 nan 0.000 0.500 374 G N 0.777 109.661 108.800 0.140 0.000 2.213 374 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.236 374 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.236 374 G C 0.172 175.082 174.900 0.017 0.000 0.991 374 G CA 0.417 45.588 45.100 0.117 0.000 0.629 374 G HN 1.565 nan 8.290 nan 0.000 0.517 375 Y N 2.775 122.857 120.300 -0.363 0.000 2.425 375 Y HA 0.537 5.086 4.550 -0.001 0.000 0.331 375 Y C 0.472 176.219 175.900 -0.255 0.000 1.157 375 Y CA 0.681 58.434 58.100 -0.579 0.000 1.372 375 Y CB 0.948 38.677 38.460 -1.218 0.000 1.253 375 Y HN 0.067 nan 8.280 nan 0.000 0.536 376 T N 6.756 120.754 114.554 -0.926 0.000 2.744 376 T HA 0.310 4.659 4.350 -0.002 0.000 0.291 376 T C -0.685 173.414 174.700 -1.001 0.000 0.957 376 T CA -0.618 61.067 62.100 -0.692 0.000 1.002 376 T CB 0.461 69.125 68.868 -0.341 0.000 0.919 376 T HN 0.475 nan 8.240 nan 0.000 0.468 377 V N 7.798 127.414 119.914 -0.497 0.000 2.421 377 V HA 0.180 4.299 4.120 -0.002 0.000 0.271 377 V C -1.921 174.127 176.094 -0.076 0.000 1.031 377 V CA -1.562 60.644 62.300 -0.158 0.000 1.032 377 V CB -0.029 31.805 31.823 0.017 0.000 1.009 377 V HN 0.696 nan 8.190 nan 0.000 0.477 378 P HA 0.230 nan 4.420 nan 0.000 0.274 378 P C -1.947 175.312 177.300 -0.067 0.000 1.231 378 P CA -1.665 61.475 63.100 0.067 0.000 0.790 378 P CB 0.255 32.177 31.700 0.369 0.000 0.951 379 P HA -0.047 nan 4.420 nan 0.000 0.241 379 P C 0.440 177.449 177.300 -0.485 0.000 1.191 379 P CA 1.135 63.971 63.100 -0.440 0.000 0.771 379 P CB -0.041 31.311 31.700 -0.580 0.000 0.929 380 Y N -1.550 118.545 120.300 -0.342 0.000 2.544 380 Y HA 0.085 4.634 4.550 -0.001 0.000 0.286 380 Y C 1.127 176.666 175.900 -0.601 0.000 1.141 380 Y CA 0.141 57.883 58.100 -0.596 0.000 1.299 380 Y CB -0.345 37.571 38.460 -0.907 0.000 1.030 380 Y HN -0.067 nan 8.280 nan 0.000 0.543 381 Y N -1.539 118.902 120.300 0.234 0.000 2.805 381 Y HA 0.240 4.790 4.550 0.001 0.000 0.321 381 Y C 0.256 176.229 175.900 0.122 0.000 1.203 381 Y CA -1.965 56.263 58.100 0.213 0.000 1.165 381 Y CB 0.231 38.842 38.460 0.252 0.000 1.371 381 Y HN -0.293 nan 8.280 nan 0.000 0.564 382 D N 0.279 120.842 120.400 0.273 0.000 2.382 382 D HA -0.024 4.615 4.640 -0.002 0.000 0.240 382 D C 0.992 177.381 176.300 0.148 0.000 1.146 382 D CA 0.615 54.702 54.000 0.145 0.000 0.897 382 D CB 1.337 42.189 40.800 0.085 0.000 1.197 382 D HN 0.684 nan 8.370 nan 0.000 0.432 383 S N 2.824 118.587 115.700 0.106 0.000 2.481 383 S HA -0.095 4.374 4.470 -0.002 0.000 0.231 383 S C 1.308 175.974 174.600 0.109 0.000 0.996 383 S CA 0.022 58.282 58.200 0.101 0.000 0.942 383 S CB -0.039 63.210 63.200 0.081 0.000 0.768 383 S HN 0.566 nan 8.310 nan 0.000 0.520 384 M N 2.707 122.370 119.600 0.104 0.000 2.251 384 M HA 0.263 4.742 4.480 -0.002 0.000 0.346 384 M C 0.575 176.959 176.300 0.141 0.000 1.499 384 M CA -0.040 55.318 55.300 0.098 0.000 1.128 384 M CB 0.415 33.053 32.600 0.064 0.000 1.809 384 M HN 0.504 nan 8.290 nan 0.000 0.464 385 I N 1.423 122.067 120.570 0.123 0.000 4.181 385 I HA 0.564 4.733 4.170 -0.002 0.000 0.331 385 I C 0.563 176.673 176.117 -0.012 0.000 1.312 385 I CA -0.264 61.108 61.300 0.121 0.000 1.146 385 I CB 0.443 38.485 38.000 0.071 0.000 1.074 385 I HN 0.623 nan 8.210 nan 0.000 0.402 386 G N 0.970 109.748 108.800 -0.038 0.000 2.576 386 G HA2 0.566 4.525 3.960 -0.002 0.000 0.290 386 G HA3 0.566 4.525 3.960 -0.002 0.000 0.290 386 G C -1.921 172.844 174.900 -0.225 0.000 1.442 386 G CA -0.831 44.091 45.100 -0.296 0.000 0.792 386 G HN 0.033 nan 8.290 nan 0.000 0.491 387 K N 0.010 120.161 120.400 -0.415 0.000 2.507 387 K HA 0.492 4.811 4.320 -0.002 0.000 0.252 387 K C -1.420 175.139 176.600 -0.068 0.000 0.943 387 K CA -0.715 55.473 56.287 -0.165 0.000 0.808 387 K CB 2.562 34.974 32.500 -0.146 0.000 1.142 387 K HN 0.310 nan 8.250 nan 0.000 0.426 388 L N 5.204 126.541 121.223 0.189 0.000 2.272 388 L HA 0.523 4.862 4.340 -0.002 0.000 0.289 388 L C -1.416 175.556 176.870 0.169 0.000 1.032 388 L CA -0.430 54.608 54.840 0.329 0.000 0.810 388 L CB 0.686 42.978 42.059 0.389 0.000 1.205 388 L HN 0.514 nan 8.230 nan 0.000 0.422 389 I N 5.025 125.685 120.570 0.150 0.000 2.418 389 I HA 0.407 4.576 4.170 -0.002 0.000 0.287 389 I C -0.719 175.472 176.117 0.123 0.000 1.008 389 I CA -0.033 61.329 61.300 0.104 0.000 1.104 389 I CB 1.596 39.628 38.000 0.054 0.000 1.264 389 I HN 0.492 nan 8.210 nan 0.000 0.438 390 C N 5.349 124.721 119.300 0.121 0.000 2.379 390 C HA 0.538 4.997 4.460 -0.002 0.000 0.323 390 C C -0.549 174.521 174.990 0.134 0.000 1.262 390 C CA -0.832 58.256 59.018 0.116 0.000 1.581 390 C CB 0.882 28.677 27.740 0.091 0.000 2.221 390 C HN 0.682 nan 8.230 nan 0.000 0.497 391 Y N 1.638 121.926 120.300 -0.020 0.000 2.409 391 Y HA 0.760 5.309 4.550 -0.002 0.000 0.339 391 Y C 0.167 176.009 175.900 -0.097 0.000 1.033 391 Y CA 0.071 58.146 58.100 -0.043 0.000 1.094 391 Y CB 1.472 39.892 38.460 -0.067 0.000 1.210 391 Y HN 0.823 nan 8.280 nan 0.000 0.456 392 G N 3.461 111.744 108.800 -0.862 0.000 2.694 392 G HA2 0.229 4.188 3.960 -0.002 0.000 0.290 392 G HA3 0.229 4.188 3.960 -0.002 0.000 0.290 392 G C -0.373 174.013 174.900 -0.857 0.000 1.386 392 G CA -0.605 44.078 45.100 -0.696 0.000 0.872 392 G HN 0.648 nan 8.290 nan 0.000 0.475 393 E N -0.607 119.344 120.200 -0.414 0.000 2.265 393 E HA -0.099 4.250 4.350 -0.002 0.000 0.196 393 E C 0.439 176.935 176.600 -0.173 0.000 0.996 393 E CA 1.206 57.474 56.400 -0.221 0.000 0.832 393 E CB -0.238 29.418 29.700 -0.072 0.000 0.756 393 E HN 0.523 nan 8.360 nan 0.000 0.491 394 N N -1.042 117.543 118.700 -0.191 0.000 2.774 394 N HA 0.174 4.913 4.740 -0.002 0.000 0.264 394 N C 0.237 175.616 175.510 -0.217 0.000 1.415 394 N CA -0.833 52.122 53.050 -0.157 0.000 0.815 394 N CB 1.083 39.491 38.487 -0.131 0.000 1.514 394 N HN -0.176 nan 8.380 nan 0.000 0.523 395 R N -0.649 119.634 120.500 -0.362 0.000 2.091 395 R HA -0.124 4.215 4.340 -0.002 0.000 0.238 395 R C 0.145 176.250 176.300 -0.324 0.000 1.136 395 R CA 1.898 57.630 56.100 -0.613 0.000 0.959 395 R CB -0.395 29.334 30.300 -0.952 0.000 0.856 395 R HN 0.626 nan 8.270 nan 0.000 0.437 396 D N -0.300 119.954 120.400 -0.243 0.000 2.117 396 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 396 D C 1.897 178.133 176.300 -0.107 0.000 0.987 396 D CA 1.133 55.038 54.000 -0.157 0.000 0.829 396 D CB -0.113 40.611 40.800 -0.127 0.000 0.961 396 D HN 0.086 nan 8.370 nan 0.000 0.460 397 V N 1.277 121.120 119.914 -0.117 0.000 2.358 397 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 397 V C 2.518 178.559 176.094 -0.088 0.000 1.047 397 V CA 1.715 63.957 62.300 -0.097 0.000 1.035 397 V CB -0.833 30.918 31.823 -0.121 0.000 0.658 397 V HN 0.182 nan 8.190 nan 0.000 0.452 398 A N 0.083 122.837 122.820 -0.110 0.000 1.883 398 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 398 A C 2.177 179.775 177.584 0.023 0.000 1.186 398 A CA 2.184 54.193 52.037 -0.046 0.000 0.624 398 A CB -0.583 18.421 19.000 0.006 0.000 0.822 398 A HN 0.524 nan 8.150 nan 0.000 0.444 399 I N -0.447 120.135 120.570 0.021 0.000 2.252 399 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 399 I C 2.960 179.116 176.117 0.065 0.000 1.102 399 I CA 0.898 62.253 61.300 0.091 0.000 1.385 399 I CB -0.350 37.706 38.000 0.093 0.000 1.064 399 I HN 0.352 nan 8.210 nan 0.000 0.414 400 A N 1.016 123.850 122.820 0.022 0.000 1.883 400 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 400 A C 2.408 180.008 177.584 0.028 0.000 1.186 400 A CA 1.639 53.688 52.037 0.021 0.000 0.624 400 A CB -0.601 18.401 19.000 0.002 0.000 0.822 400 A HN 0.305 nan 8.150 nan 0.000 0.444 401 R N -1.891 118.622 120.500 0.021 0.000 2.096 401 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 401 R C 2.207 178.535 176.300 0.046 0.000 1.127 401 R CA 1.650 57.768 56.100 0.030 0.000 0.968 401 R CB -0.370 29.941 30.300 0.017 0.000 0.861 401 R HN 0.564 nan 8.270 nan 0.000 0.440 402 M N 1.397 121.033 119.600 0.059 0.000 2.117 402 M HA -0.162 4.317 4.480 -0.002 0.000 0.262 402 M C 1.599 177.933 176.300 0.056 0.000 1.065 402 M CA 1.807 57.149 55.300 0.072 0.000 1.114 402 M CB 0.001 32.658 32.600 0.096 0.000 1.361 402 M HN -0.110 nan 8.290 nan 0.000 0.408 403 K N -0.255 120.178 120.400 0.054 0.000 2.032 403 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 403 K C 1.815 178.432 176.600 0.029 0.000 1.048 403 K CA 2.089 58.401 56.287 0.042 0.000 0.927 403 K CB -0.498 32.029 32.500 0.044 0.000 0.712 403 K HN 0.582 nan 8.250 nan 0.000 0.441 404 N N 0.428 119.145 118.700 0.028 0.000 2.120 404 N HA -0.156 4.583 4.740 -0.002 0.000 0.188 404 N C 1.914 177.431 175.510 0.012 0.000 1.024 404 N CA 0.840 53.902 53.050 0.020 0.000 0.852 404 N CB -0.137 38.366 38.487 0.025 0.000 1.003 404 N HN 0.180 nan 8.380 nan 0.000 0.424 405 A N 1.366 124.197 122.820 0.018 0.000 1.902 405 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 405 A C 2.153 179.724 177.584 -0.022 0.000 1.181 405 A CA 1.000 53.038 52.037 0.001 0.000 0.623 405 A CB -0.705 18.313 19.000 0.030 0.000 0.818 405 A HN 0.173 nan 8.150 nan 0.000 0.443 406 L N -0.676 120.549 121.223 0.003 0.000 2.131 406 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 406 L C 2.701 179.560 176.870 -0.018 0.000 1.092 406 L CA 1.021 55.861 54.840 -0.001 0.000 0.759 406 L CB -0.349 41.722 42.059 0.021 0.000 0.903 406 L HN 0.404 nan 8.230 nan 0.000 0.435 407 Q N -0.255 119.537 119.800 -0.013 0.000 2.311 407 Q HA -0.137 4.202 4.340 -0.002 0.000 0.203 407 Q C 1.822 177.804 176.000 -0.030 0.000 0.954 407 Q CA 0.977 56.770 55.803 -0.016 0.000 0.885 407 Q CB 0.133 28.867 28.738 -0.007 0.000 0.963 407 Q HN 0.611 nan 8.270 nan 0.000 0.471 408 E N 0.191 120.367 120.200 -0.039 0.000 2.230 408 E HA -0.037 4.312 4.350 -0.002 0.000 0.192 408 E C 0.203 176.756 176.600 -0.079 0.000 0.987 408 E CA -0.235 56.142 56.400 -0.039 0.000 0.841 408 E CB 0.222 29.905 29.700 -0.029 0.000 0.783 408 E HN 0.028 nan 8.360 nan 0.000 0.481 409 L N 2.146 123.286 121.223 -0.139 0.000 2.500 409 L HA 0.134 4.473 4.340 -0.002 0.000 0.272 409 L C -0.635 176.150 176.870 -0.142 0.000 1.149 409 L CA 0.632 55.332 54.840 -0.234 0.000 0.897 409 L CB 0.148 42.067 42.059 -0.233 0.000 1.178 409 L HN -0.073 nan 8.230 nan 0.000 0.473 410 I N 7.014 127.477 120.570 -0.178 0.000 2.362 410 I HA 0.364 4.533 4.170 -0.002 0.000 0.289 410 I C -0.534 175.597 176.117 0.023 0.000 0.994 410 I CA -0.276 60.981 61.300 -0.072 0.000 1.158 410 I CB 1.191 39.152 38.000 -0.064 0.000 1.315 410 I HN 0.491 nan 8.210 nan 0.000 0.451 411 I N 5.440 126.072 120.570 0.105 0.000 2.521 411 I HA 0.294 4.463 4.170 -0.002 0.000 0.277 411 I C -1.097 175.090 176.117 0.117 0.000 1.054 411 I CA -0.530 60.892 61.300 0.203 0.000 1.117 411 I CB 1.080 39.219 38.000 0.230 0.000 1.217 411 I HN 0.409 nan 8.210 nan 0.000 0.469 412 D N 3.581 124.046 120.400 0.107 0.000 2.277 412 D HA 0.614 5.253 4.640 -0.002 0.000 0.250 412 D C 1.066 177.400 176.300 0.057 0.000 1.032 412 D CA 0.396 54.435 54.000 0.064 0.000 0.947 412 D CB 2.109 42.939 40.800 0.050 0.000 1.159 412 D HN 0.746 nan 8.370 nan 0.000 0.460 413 G N 0.134 108.954 108.800 0.033 0.000 2.254 413 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.225 413 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.225 413 G C 0.321 175.226 174.900 0.009 0.000 1.003 413 G CA 0.381 45.492 45.100 0.019 0.000 0.622 413 G HN 0.620 nan 8.290 nan 0.000 0.507 414 I N -2.328 118.253 120.570 0.018 0.000 2.934 414 I HA 0.799 4.968 4.170 -0.002 0.000 0.306 414 I C -0.385 175.741 176.117 0.014 0.000 1.110 414 I CA -1.614 59.692 61.300 0.010 0.000 1.019 414 I CB 1.773 39.781 38.000 0.013 0.000 1.227 414 I HN -0.086 nan 8.210 nan 0.000 0.434 415 K N 2.412 122.814 120.400 0.002 0.000 2.249 415 K HA 0.522 4.841 4.320 -0.002 0.000 0.280 415 K C -0.207 176.399 176.600 0.011 0.000 1.033 415 K CA -0.347 55.937 56.287 -0.004 0.000 0.946 415 K CB 1.410 33.894 32.500 -0.028 0.000 1.005 415 K HN 0.855 nan 8.250 nan 0.000 0.469 416 T N -1.685 112.879 114.554 0.017 0.000 2.887 416 T HA 0.210 4.559 4.350 -0.002 0.000 0.292 416 T C 0.385 175.101 174.700 0.026 0.000 1.087 416 T CA -1.069 61.055 62.100 0.040 0.000 1.009 416 T CB 1.031 69.943 68.868 0.074 0.000 1.203 416 T HN 0.587 nan 8.240 nan 0.000 0.518 417 N N 0.586 119.316 118.700 0.049 0.000 2.313 417 N HA 0.035 4.774 4.740 -0.002 0.000 0.207 417 N C 1.304 176.846 175.510 0.052 0.000 1.141 417 N CA -0.182 52.897 53.050 0.049 0.000 0.830 417 N CB -0.600 37.937 38.487 0.082 0.000 1.008 417 N HN 0.391 nan 8.380 nan 0.000 0.481 418 V N 0.865 120.811 119.914 0.052 0.000 2.332 418 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 418 V C 1.712 177.823 176.094 0.030 0.000 1.055 418 V CA 2.094 64.423 62.300 0.049 0.000 1.038 418 V CB -0.443 31.407 31.823 0.046 0.000 0.651 418 V HN 0.264 nan 8.190 nan 0.000 0.450 419 D N -0.250 120.161 120.400 0.019 0.000 2.117 419 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 419 D C 1.948 178.259 176.300 0.018 0.000 0.987 419 D CA 1.174 55.181 54.000 0.012 0.000 0.829 419 D CB -0.319 40.481 40.800 0.002 0.000 0.961 419 D HN 0.378 nan 8.370 nan 0.000 0.460 420 L N 0.969 122.207 121.223 0.026 0.000 2.046 420 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 420 L C 1.982 178.866 176.870 0.022 0.000 1.077 420 L CA 1.661 56.525 54.840 0.041 0.000 0.747 420 L CB -0.579 41.530 42.059 0.083 0.000 0.896 420 L HN -0.107 nan 8.230 nan 0.000 0.432 421 Q N -0.097 119.714 119.800 0.018 0.000 2.096 421 Q HA -0.183 4.155 4.340 -0.002 0.000 0.204 421 Q C 2.387 178.373 176.000 -0.023 0.000 0.982 421 Q CA 2.228 58.025 55.803 -0.011 0.000 0.850 421 Q CB -0.398 28.349 28.738 0.014 0.000 0.901 421 Q HN 0.629 nan 8.270 nan 0.000 0.422 422 I N 0.276 120.847 120.570 0.003 0.000 2.163 422 I HA -0.300 3.868 4.170 -0.002 0.000 0.243 422 I C 2.600 178.724 176.117 0.011 0.000 1.085 422 I CA 1.136 62.442 61.300 0.009 0.000 1.347 422 I CB -0.265 37.745 38.000 0.016 0.000 1.044 422 I HN 0.161 nan 8.210 nan 0.000 0.408 423 R N 0.635 121.144 120.500 0.014 0.000 2.091 423 R HA -0.169 4.170 4.340 -0.002 0.000 0.238 423 R C 2.327 178.640 176.300 0.022 0.000 1.136 423 R CA 1.613 57.729 56.100 0.027 0.000 0.959 423 R CB -0.388 29.932 30.300 0.033 0.000 0.856 423 R HN 0.367 nan 8.270 nan 0.000 0.437 424 I N 0.321 120.874 120.570 -0.028 0.000 2.179 424 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 424 I C 2.288 178.297 176.117 -0.180 0.000 1.088 424 I CA 1.009 62.240 61.300 -0.114 0.000 1.357 424 I CB -0.215 37.649 38.000 -0.226 0.000 1.051 424 I HN 0.149 nan 8.210 nan 0.000 0.409 425 M N 0.130 119.646 119.600 -0.140 0.000 2.202 425 M HA -0.179 4.300 4.480 -0.002 0.000 0.262 425 M C 1.623 178.031 176.300 0.180 0.000 1.063 425 M CA 1.582 56.900 55.300 0.031 0.000 1.097 425 M CB -1.310 31.321 32.600 0.051 0.000 1.382 425 M HN 0.314 nan 8.290 nan 0.000 0.413 426 N N 0.374 119.140 118.700 0.109 0.000 2.336 426 N HA -0.038 4.701 4.740 -0.002 0.000 0.189 426 N C 0.180 175.768 175.510 0.130 0.000 1.113 426 N CA 0.105 53.221 53.050 0.110 0.000 0.858 426 N CB 0.267 38.797 38.487 0.070 0.000 0.970 426 N HN 0.390 nan 8.380 nan 0.000 0.471 427 D N 1.934 122.434 120.400 0.166 0.000 2.417 427 D HA -0.054 4.585 4.640 -0.002 0.000 0.250 427 D C 1.126 177.540 176.300 0.190 0.000 1.166 427 D CA 0.082 54.196 54.000 0.190 0.000 0.881 427 D CB 1.191 42.133 40.800 0.238 0.000 1.164 427 D HN 0.351 nan 8.370 nan 0.000 0.467 428 E N 3.381 123.662 120.200 0.135 0.000 2.204 428 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 428 E C 0.819 177.460 176.600 0.069 0.000 0.989 428 E CA 0.678 57.133 56.400 0.092 0.000 0.824 428 E CB 0.007 29.747 29.700 0.068 0.000 0.756 428 E HN 0.369 nan 8.360 nan 0.000 0.477 429 N N 0.558 119.286 118.700 0.048 0.000 2.171 429 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 429 N C 1.607 177.070 175.510 -0.078 0.000 1.021 429 N CA 1.016 54.020 53.050 -0.077 0.000 0.854 429 N CB -0.437 37.892 38.487 -0.263 0.000 0.994 429 N HN 0.251 nan 8.380 nan 0.000 0.426 430 F N 2.383 122.234 119.950 -0.164 0.000 2.134 430 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 430 F C 2.364 178.140 175.800 -0.040 0.000 1.097 430 F CA 1.413 59.353 58.000 -0.099 0.000 1.264 430 F CB -0.041 38.937 39.000 -0.037 0.000 1.001 430 F HN 0.005 nan 8.300 nan 0.000 0.479 431 Q N -0.889 118.854 119.800 -0.093 0.000 2.170 431 Q HA -0.260 4.079 4.340 -0.002 0.000 0.203 431 Q C 2.230 178.115 176.000 -0.192 0.000 0.976 431 Q CA 1.504 57.196 55.803 -0.185 0.000 0.858 431 Q CB -0.615 28.117 28.738 -0.009 0.000 0.907 431 Q HN 0.606 nan 8.270 nan 0.000 0.433 432 H N 0.019 118.981 119.070 -0.181 0.000 2.357 432 H HA -0.017 4.538 4.556 -0.002 0.000 0.301 432 H C 0.628 175.835 175.328 -0.201 0.000 1.082 432 H CA 1.699 57.653 56.048 -0.156 0.000 1.342 432 H CB 0.195 29.894 29.762 -0.105 0.000 1.389 432 H HN 0.269 nan 8.280 nan 0.000 0.511 433 G N -2.032 106.676 108.800 -0.154 0.000 2.629 433 G HA2 0.132 4.091 3.960 -0.002 0.000 0.686 433 G HA3 0.132 4.091 3.960 -0.002 0.000 0.686 433 G C 0.579 175.465 174.900 -0.023 0.000 1.232 433 G CA 0.203 45.178 45.100 -0.208 0.000 0.803 433 G HN 1.039 nan 8.290 nan 0.000 0.638 434 G N -1.042 107.746 108.800 -0.021 0.000 2.147 434 G HA2 0.177 4.136 3.960 -0.002 0.000 0.244 434 G HA3 0.177 4.136 3.960 -0.002 0.000 0.244 434 G C 0.964 175.891 174.900 0.046 0.000 1.005 434 G CA 1.376 46.503 45.100 0.045 0.000 0.713 434 G HN 2.806 nan 8.290 nan 0.000 0.515 435 T N -0.640 113.912 114.554 -0.004 0.000 2.932 435 T HA 0.442 4.791 4.350 -0.002 0.000 0.312 435 T C 0.801 175.537 174.700 0.061 0.000 1.071 435 T CA 0.278 62.346 62.100 -0.052 0.000 1.128 435 T CB 1.215 69.922 68.868 -0.268 0.000 0.984 435 T HN 0.982 nan 8.240 nan 0.000 0.549 436 N N 1.949 120.709 118.700 0.100 0.000 2.405 436 N HA 0.241 4.980 4.740 -0.002 0.000 0.269 436 N C 1.371 176.915 175.510 0.057 0.000 1.249 436 N CA -0.821 52.280 53.050 0.085 0.000 0.974 436 N CB 0.113 38.648 38.487 0.079 0.000 1.204 436 N HN 0.799 nan 8.380 nan 0.000 0.565 437 I N -4.030 116.486 120.570 -0.089 0.000 2.700 437 I HA -0.109 4.060 4.170 -0.002 0.000 0.261 437 I C 0.503 176.499 176.117 -0.202 0.000 1.219 437 I CA 1.160 62.361 61.300 -0.164 0.000 1.463 437 I CB -0.479 37.386 38.000 -0.224 0.000 1.092 437 I HN 0.424 nan 8.210 nan 0.000 0.452 438 H N -0.889 118.241 119.070 0.100 0.000 2.575 438 H HA 0.061 4.616 4.556 -0.002 0.000 0.267 438 H C 1.569 176.932 175.328 0.058 0.000 0.966 438 H CA 0.324 56.407 56.048 0.058 0.000 1.165 438 H CB -0.245 29.550 29.762 0.055 0.000 1.433 438 H HN 0.439 nan 8.280 nan 0.000 0.544 439 Y N 1.758 122.112 120.300 0.090 0.000 2.097 439 Y HA -0.249 4.301 4.550 -0.001 0.000 0.282 439 Y C 2.381 178.307 175.900 0.043 0.000 1.152 439 Y CA 1.232 59.375 58.100 0.072 0.000 1.136 439 Y CB -0.334 38.170 38.460 0.074 0.000 0.975 439 Y HN 0.106 nan 8.280 nan 0.000 0.498 440 L N 0.788 122.032 121.223 0.035 0.000 2.017 440 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 440 L C 2.138 178.913 176.870 -0.158 0.000 1.073 440 L CA 2.123 56.925 54.840 -0.062 0.000 0.745 440 L CB -0.896 41.170 42.059 0.012 0.000 0.894 440 L HN 0.320 nan 8.230 nan 0.000 0.432 441 E N -0.843 119.283 120.200 -0.123 0.000 2.153 441 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 441 E C 2.111 178.630 176.600 -0.135 0.000 0.988 441 E CA 1.062 57.382 56.400 -0.134 0.000 0.811 441 E CB 0.023 29.655 29.700 -0.113 0.000 0.746 441 E HN 0.340 nan 8.360 nan 0.000 0.466 442 K N 1.218 121.525 120.400 -0.155 0.000 2.026 442 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 442 K C 1.991 178.455 176.600 -0.226 0.000 1.048 442 K CA 1.132 57.317 56.287 -0.170 0.000 0.929 442 K CB -0.080 32.325 32.500 -0.158 0.000 0.713 442 K HN -0.081 nan 8.250 nan 0.000 0.439 443 K N 0.696 120.863 120.400 -0.389 0.000 2.032 443 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 443 K C 1.878 178.390 176.600 -0.147 0.000 1.048 443 K CA 1.486 57.574 56.287 -0.332 0.000 0.927 443 K CB -0.158 32.055 32.500 -0.479 0.000 0.712 443 K HN 0.089 nan 8.250 nan 0.000 0.441 444 L N -0.007 121.145 121.223 -0.119 0.000 2.156 444 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 444 L C 2.570 179.423 176.870 -0.028 0.000 1.095 444 L CA 1.132 55.948 54.840 -0.040 0.000 0.770 444 L CB -0.502 41.538 42.059 -0.033 0.000 0.914 444 L HN 0.406 nan 8.230 nan 0.000 0.439 445 G N -0.011 108.754 108.800 -0.058 0.000 2.484 445 G HA2 0.018 3.977 3.960 -0.002 0.000 0.218 445 G HA3 0.018 3.977 3.960 -0.002 0.000 0.218 445 G C 0.859 175.739 174.900 -0.033 0.000 1.130 445 G CA -0.016 45.059 45.100 -0.041 0.000 0.784 445 G HN 0.077 nan 8.290 nan 0.000 0.543 446 L N -0.340 120.856 121.223 -0.045 0.000 2.439 446 L HA 0.686 5.025 4.340 -0.002 0.000 0.261 446 L C 0.543 177.404 176.870 -0.016 0.000 1.153 446 L CA -0.228 54.592 54.840 -0.033 0.000 0.808 446 L CB 1.210 43.243 42.059 -0.044 0.000 1.126 446 L HN 0.396 nan 8.230 nan 0.000 0.460 447 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 447 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 447 Q CA 0.000 nan 55.803 nan 0.000 1.022 447 Q CB 0.000 nan 28.738 nan 0.000 1.108 447 Q HN 0.000 nan 8.270 nan 0.000 0.481