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 2w70_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 EKKLGL 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 2.665 123.892 121.223 0.007 0.000 2.499 2 L HA 0.120 4.459 4.340 -0.002 0.000 0.273 2 L C 0.782 177.662 176.870 0.017 0.000 1.195 2 L CA 0.116 54.964 54.840 0.014 0.000 0.882 2 L CB 0.164 42.231 42.059 0.014 0.000 1.133 2 L HN 0.849 nan 8.230 nan 0.000 0.483 3 D N 2.390 122.803 120.400 0.022 0.000 2.117 3 D HA -0.095 4.544 4.640 -0.002 0.000 0.198 3 D C 0.510 176.824 176.300 0.023 0.000 0.982 3 D CA 1.462 55.475 54.000 0.021 0.000 0.828 3 D CB 0.408 41.222 40.800 0.024 0.000 0.967 3 D HN 0.470 nan 8.370 nan 0.000 0.464 4 K N -0.419 120.000 120.400 0.030 0.000 2.557 4 K HA 0.363 4.682 4.320 -0.002 0.000 0.257 4 K C -1.616 175.003 176.600 0.032 0.000 0.933 4 K CA -0.808 55.497 56.287 0.029 0.000 0.820 4 K CB 1.276 33.795 32.500 0.032 0.000 1.330 4 K HN 0.166 nan 8.250 nan 0.000 0.432 5 I N 0.288 120.871 120.570 0.022 0.000 2.730 5 I HA 0.537 4.705 4.170 -0.002 0.000 0.298 5 I C -1.122 174.999 176.117 0.007 0.000 1.089 5 I CA -1.088 60.222 61.300 0.017 0.000 1.041 5 I CB 2.204 40.218 38.000 0.024 0.000 1.235 5 I HN 0.188 nan 8.210 nan 0.000 0.423 6 V N 6.043 125.951 119.914 -0.010 0.000 2.461 6 V HA 0.315 4.433 4.120 -0.002 0.000 0.275 6 V C 0.338 176.443 176.094 0.018 0.000 1.047 6 V CA -0.234 62.061 62.300 -0.008 0.000 0.955 6 V CB 1.188 32.984 31.823 -0.046 0.000 0.988 6 V HN 0.503 nan 8.190 nan 0.000 0.471 7 I N 4.835 125.419 120.570 0.023 0.000 2.269 7 I HA 0.305 4.473 4.170 -0.002 0.000 0.293 7 I C 0.936 177.057 176.117 0.006 0.000 1.106 7 I CA -0.002 61.292 61.300 -0.009 0.000 1.248 7 I CB 0.981 38.952 38.000 -0.048 0.000 1.444 7 I HN 0.681 nan 8.210 nan 0.000 0.497 8 A N 6.225 129.059 122.820 0.023 0.000 3.118 8 A HA 0.354 4.673 4.320 -0.002 0.000 0.256 8 A C 0.150 177.719 177.584 -0.023 0.000 1.667 8 A CA 0.006 52.068 52.037 0.043 0.000 1.338 8 A CB -0.556 18.519 19.000 0.124 0.000 1.127 8 A HN 0.768 nan 8.150 nan 0.000 0.634 9 N N 0.055 118.689 118.700 -0.110 0.000 3.387 9 N HA 0.399 5.138 4.740 -0.002 0.000 0.294 9 N C -0.991 174.259 175.510 -0.434 0.000 1.519 9 N CA -0.378 52.498 53.050 -0.290 0.000 0.875 9 N CB 1.271 39.608 38.487 -0.250 0.000 1.657 9 N HN 0.653 nan 8.380 nan 0.000 0.527 10 R N -0.877 119.299 120.500 -0.540 0.000 2.870 10 R HA 0.727 5.066 4.340 -0.002 0.000 0.262 10 R C 0.574 176.558 176.300 -0.526 0.000 1.112 10 R CA -0.015 55.775 56.100 -0.516 0.000 0.976 10 R CB 0.136 29.986 30.300 -0.750 0.000 1.261 10 R HN 0.676 nan 8.270 nan 0.000 0.453 11 G N 0.979 109.436 108.800 -0.570 0.000 2.582 11 G HA2 -0.468 3.491 3.960 -0.002 0.000 0.288 11 G HA3 -0.468 3.491 3.960 -0.002 0.000 0.288 11 G C 0.665 175.150 174.900 -0.692 0.000 1.247 11 G CA 1.074 45.557 45.100 -1.028 0.000 0.972 11 G HN 1.003 nan 8.290 nan 0.000 0.557 12 E N -0.319 119.652 120.200 -0.381 0.000 2.072 12 E HA 0.050 4.399 4.350 -0.002 0.000 0.191 12 E C 2.484 178.970 176.600 -0.189 0.000 0.985 12 E CA 2.015 58.345 56.400 -0.117 0.000 0.801 12 E CB -0.181 29.510 29.700 -0.016 0.000 0.750 12 E HN 0.770 nan 8.360 nan 0.000 0.452 13 I N 0.883 121.297 120.570 -0.260 0.000 2.394 13 I HA -0.031 4.138 4.170 -0.002 0.000 0.251 13 I C 2.207 178.084 176.117 -0.401 0.000 1.136 13 I CA 1.226 62.337 61.300 -0.315 0.000 1.425 13 I CB -0.644 36.972 38.000 -0.640 0.000 1.079 13 I HN 0.239 nan 8.210 nan 0.000 0.425 14 A N 0.040 122.543 122.820 -0.528 0.000 1.902 14 A HA -0.190 4.128 4.320 -0.002 0.000 0.217 14 A C 2.221 179.480 177.584 -0.541 0.000 1.181 14 A CA 1.872 53.481 52.037 -0.713 0.000 0.623 14 A CB -1.068 17.137 19.000 -1.325 0.000 0.818 14 A HN 0.475 nan 8.150 nan 0.000 0.443 15 L N -0.210 120.794 121.223 -0.366 0.000 2.056 15 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 15 L C 2.396 179.200 176.870 -0.110 0.000 1.078 15 L CA 2.434 57.196 54.840 -0.129 0.000 0.749 15 L CB -0.693 41.333 42.059 -0.054 0.000 0.901 15 L HN 0.430 nan 8.230 nan 0.000 0.433 16 R N 0.115 120.538 120.500 -0.128 0.000 2.096 16 R HA -0.176 4.163 4.340 -0.002 0.000 0.240 16 R C 2.144 178.381 176.300 -0.106 0.000 1.139 16 R CA 2.389 58.443 56.100 -0.076 0.000 0.952 16 R CB -0.843 29.444 30.300 -0.022 0.000 0.854 16 R HN 0.520 nan 8.270 nan 0.000 0.436 17 I N 0.206 120.654 120.570 -0.203 0.000 2.252 17 I HA -0.220 3.948 4.170 -0.002 0.000 0.245 17 I C 2.337 178.376 176.117 -0.129 0.000 1.102 17 I CA 1.043 62.201 61.300 -0.236 0.000 1.385 17 I CB -0.297 37.444 38.000 -0.430 0.000 1.064 17 I HN 0.236 nan 8.210 nan 0.000 0.414 18 L N 0.882 122.041 121.223 -0.106 0.000 2.012 18 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 18 L C 2.811 179.669 176.870 -0.020 0.000 1.073 18 L CA 1.674 56.494 54.840 -0.034 0.000 0.748 18 L CB -0.291 41.779 42.059 0.017 0.000 0.891 18 L HN 0.094 nan 8.230 nan 0.000 0.431 19 R N -0.294 120.193 120.500 -0.022 0.000 2.083 19 R HA -0.174 4.164 4.340 -0.002 0.000 0.237 19 R C 2.350 178.646 176.300 -0.006 0.000 1.137 19 R CA 1.419 57.514 56.100 -0.007 0.000 0.951 19 R CB -0.707 29.592 30.300 -0.002 0.000 0.851 19 R HN 0.563 nan 8.270 nan 0.000 0.434 20 A N 0.696 123.507 122.820 -0.015 0.000 1.902 20 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 20 A C 2.437 180.018 177.584 -0.004 0.000 1.181 20 A CA 1.572 53.604 52.037 -0.008 0.000 0.623 20 A CB -0.907 18.083 19.000 -0.016 0.000 0.818 20 A HN 0.471 nan 8.150 nan 0.000 0.443 21 C N -0.616 118.678 119.300 -0.009 0.000 2.413 21 C HA -0.107 4.352 4.460 -0.002 0.000 0.276 21 C C 2.734 177.726 174.990 0.003 0.000 1.236 21 C CA 1.346 60.364 59.018 -0.001 0.000 1.735 21 C CB -1.070 26.669 27.740 -0.002 0.000 2.031 21 C HN 0.612 nan 8.230 nan 0.000 0.474 22 K N 0.603 121.005 120.400 0.002 0.000 2.063 22 K HA -0.189 4.129 4.320 -0.002 0.000 0.208 22 K C 1.882 178.485 176.600 0.006 0.000 1.048 22 K CA 1.568 57.858 56.287 0.005 0.000 0.928 22 K CB -0.307 32.196 32.500 0.006 0.000 0.713 22 K HN 0.621 nan 8.250 nan 0.000 0.442 23 E N 0.607 120.810 120.200 0.006 0.000 2.160 23 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 23 E C 1.687 178.290 176.600 0.006 0.000 0.991 23 E CA 0.892 57.296 56.400 0.007 0.000 0.810 23 E CB -0.012 29.692 29.700 0.008 0.000 0.742 23 E HN 0.270 nan 8.360 nan 0.000 0.466 24 L N -0.607 120.619 121.223 0.006 0.000 2.592 24 L HA 0.178 4.517 4.340 -0.002 0.000 0.227 24 L C 1.227 178.101 176.870 0.006 0.000 1.127 24 L CA 0.226 55.069 54.840 0.006 0.000 0.884 24 L CB 0.207 42.269 42.059 0.006 0.000 1.065 24 L HN 0.263 nan 8.230 nan 0.000 0.457 25 G N 1.172 109.975 108.800 0.006 0.000 2.147 25 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.244 25 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.244 25 G C 0.178 175.082 174.900 0.008 0.000 1.005 25 G CA -0.161 44.943 45.100 0.007 0.000 0.713 25 G HN 0.309 nan 8.290 nan 0.000 0.515 26 I N 0.742 121.317 120.570 0.009 0.000 2.371 26 I HA 0.237 4.405 4.170 -0.002 0.000 0.290 26 I C 0.912 177.036 176.117 0.012 0.000 1.028 26 I CA -0.508 60.799 61.300 0.011 0.000 1.345 26 I CB 0.939 38.946 38.000 0.012 0.000 1.407 26 I HN -0.010 nan 8.210 nan 0.000 0.501 27 K N 4.306 124.714 120.400 0.013 0.000 2.382 27 K HA 0.220 4.539 4.320 -0.002 0.000 0.275 27 K C 0.098 176.707 176.600 0.016 0.000 1.009 27 K CA -0.154 56.142 56.287 0.014 0.000 0.970 27 K CB 0.603 33.112 32.500 0.015 0.000 0.934 27 K HN 0.661 nan 8.250 nan 0.000 0.479 28 T N -1.654 112.910 114.554 0.016 0.000 2.823 28 T HA 0.461 4.809 4.350 -0.002 0.000 0.279 28 T C -0.345 174.369 174.700 0.023 0.000 0.998 28 T CA -0.959 61.154 62.100 0.022 0.000 0.994 28 T CB 1.217 70.101 68.868 0.028 0.000 0.960 28 T HN 0.137 nan 8.240 nan 0.000 0.448 29 V N 2.351 122.280 119.914 0.026 0.000 2.378 29 V HA 0.692 4.811 4.120 -0.002 0.000 0.288 29 V C 0.310 176.434 176.094 0.051 0.000 1.016 29 V CA -1.023 61.292 62.300 0.025 0.000 0.840 29 V CB 1.073 32.898 31.823 0.004 0.000 0.994 29 V HN 1.236 nan 8.190 nan 0.000 0.431 30 A N 5.493 128.354 122.820 0.067 0.000 2.294 30 A HA 0.697 5.016 4.320 -0.002 0.000 0.316 30 A C -0.062 177.606 177.584 0.139 0.000 1.359 30 A CA -0.475 51.636 52.037 0.123 0.000 0.956 30 A CB 0.590 19.596 19.000 0.010 0.000 1.155 30 A HN 1.154 nan 8.150 nan 0.000 0.544 31 V N 2.188 122.171 119.914 0.115 0.000 2.546 31 V HA 0.778 4.897 4.120 -0.002 0.000 0.284 31 V C -0.302 175.862 176.094 0.117 0.000 1.050 31 V CA -0.223 62.089 62.300 0.020 0.000 0.981 31 V CB 0.208 32.004 31.823 -0.045 0.000 0.990 31 V HN 1.104 nan 8.190 nan 0.000 0.474 32 H N 1.262 120.299 119.070 -0.054 0.000 3.046 32 H HA 0.760 5.314 4.556 -0.003 0.000 0.361 32 H C -0.211 174.985 175.328 -0.220 0.000 1.235 32 H CA -0.170 55.855 56.048 -0.038 0.000 1.146 32 H CB 1.016 30.800 29.762 0.036 0.000 1.859 32 H HN 0.938 nan 8.280 nan 0.000 0.548 33 S N 0.557 116.151 115.700 -0.176 0.000 2.624 33 S HA 0.100 4.569 4.470 -0.002 0.000 0.263 33 S C 1.281 175.954 174.600 0.121 0.000 1.287 33 S CA -0.090 58.019 58.200 -0.152 0.000 0.990 33 S CB 0.878 64.037 63.200 -0.069 0.000 0.950 33 S HN 1.091 nan 8.310 nan 0.000 0.561 34 S N 0.667 116.388 115.700 0.036 0.000 2.447 34 S HA -0.022 4.446 4.470 -0.002 0.000 0.233 34 S C 1.717 176.396 174.600 0.131 0.000 1.006 34 S CA 0.520 58.772 58.200 0.086 0.000 0.957 34 S CB -0.967 62.239 63.200 0.009 0.000 0.773 34 S HN 1.129 nan 8.310 nan 0.000 0.507 35 A N 0.893 123.808 122.820 0.158 0.000 2.208 35 A HA 0.162 4.480 4.320 -0.002 0.000 0.209 35 A C 1.169 178.915 177.584 0.270 0.000 1.161 35 A CA 0.751 52.922 52.037 0.224 0.000 0.782 35 A CB -0.087 19.096 19.000 0.305 0.000 0.816 35 A HN 0.417 nan 8.150 nan 0.000 0.477 36 D N -0.995 119.566 120.400 0.269 0.000 2.538 36 D HA 0.163 4.802 4.640 -0.002 0.000 0.231 36 D C 1.391 177.711 176.300 0.033 0.000 1.229 36 D CA -0.078 54.063 54.000 0.235 0.000 0.828 36 D CB 0.108 41.080 40.800 0.286 0.000 1.035 36 D HN 0.354 nan 8.370 nan 0.000 0.495 37 R N 0.276 120.770 120.500 -0.010 0.000 2.152 37 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 37 R C 0.347 176.566 176.300 -0.136 0.000 1.117 37 R CA 0.877 56.842 56.100 -0.226 0.000 0.981 37 R CB 0.219 30.495 30.300 -0.039 0.000 0.870 37 R HN 0.044 nan 8.270 nan 0.000 0.451 38 D N 0.381 120.813 120.400 0.054 0.000 2.424 38 D HA 0.103 4.742 4.640 -0.002 0.000 0.220 38 D C 0.027 176.501 176.300 0.290 0.000 1.150 38 D CA -0.009 54.093 54.000 0.171 0.000 0.831 38 D CB 0.289 41.250 40.800 0.269 0.000 0.981 38 D HN 0.110 nan 8.370 nan 0.000 0.500 39 L N 1.365 122.690 121.223 0.170 0.000 2.525 39 L HA -0.022 4.316 4.340 -0.002 0.000 0.278 39 L C 2.072 178.981 176.870 0.065 0.000 1.218 39 L CA 0.151 55.078 54.840 0.145 0.000 0.878 39 L CB 0.992 43.095 42.059 0.073 0.000 1.127 39 L HN -0.107 nan 8.230 nan 0.000 0.492 40 K N 2.483 122.961 120.400 0.130 0.000 2.044 40 K HA -0.254 4.064 4.320 -0.002 0.000 0.210 40 K C 2.083 178.689 176.600 0.009 0.000 1.049 40 K CA 2.031 58.351 56.287 0.055 0.000 0.927 40 K CB -0.113 32.440 32.500 0.088 0.000 0.713 40 K HN 0.836 nan 8.250 nan 0.000 0.443 41 H N -0.391 118.660 119.070 -0.032 0.000 2.423 41 H HA -0.054 4.501 4.556 -0.003 0.000 0.297 41 H C 1.917 177.220 175.328 -0.043 0.000 1.075 41 H CA 1.330 57.349 56.048 -0.048 0.000 1.342 41 H CB -0.578 29.140 29.762 -0.073 0.000 1.395 41 H HN 0.058 nan 8.280 nan 0.000 0.530 42 V N 1.957 121.406 119.914 -0.776 0.000 2.343 42 V HA -0.243 3.875 4.120 -0.002 0.000 0.247 42 V C 3.116 179.055 176.094 -0.257 0.000 1.051 42 V CA 1.644 63.611 62.300 -0.556 0.000 1.036 42 V CB -0.623 30.878 31.823 -0.536 0.000 0.654 42 V HN 0.295 nan 8.190 nan 0.000 0.451 43 L N -0.828 120.284 121.223 -0.184 0.000 2.201 43 L HA -0.115 4.224 4.340 -0.002 0.000 0.212 43 L C 2.136 178.955 176.870 -0.085 0.000 1.105 43 L CA 1.232 56.003 54.840 -0.115 0.000 0.775 43 L CB -0.400 41.596 42.059 -0.104 0.000 0.913 43 L HN 0.318 nan 8.230 nan 0.000 0.440 44 L N -0.648 120.530 121.223 -0.075 0.000 2.529 44 L HA 0.196 4.535 4.340 -0.002 0.000 0.223 44 L C 1.365 178.220 176.870 -0.026 0.000 1.113 44 L CA -0.475 54.342 54.840 -0.038 0.000 0.861 44 L CB -0.258 41.793 42.059 -0.014 0.000 1.012 44 L HN 0.098 nan 8.230 nan 0.000 0.461 45 A N 0.032 122.827 122.820 -0.041 0.000 2.366 45 A HA 0.056 4.375 4.320 -0.002 0.000 0.249 45 A C 0.718 178.296 177.584 -0.011 0.000 1.084 45 A CA -0.293 51.734 52.037 -0.015 0.000 0.794 45 A CB 0.282 19.270 19.000 -0.020 0.000 1.034 45 A HN 0.134 nan 8.150 nan 0.000 0.491 46 D N 0.284 120.685 120.400 0.001 0.000 2.149 46 D HA -0.011 4.627 4.640 -0.002 0.000 0.201 46 D C 0.233 176.534 176.300 0.003 0.000 0.972 46 D CA 1.407 55.408 54.000 0.002 0.000 0.835 46 D CB 0.278 41.082 40.800 0.007 0.000 0.966 46 D HN 0.737 nan 8.370 nan 0.000 0.476 47 E N -0.655 119.549 120.200 0.007 0.000 2.367 47 E HA 0.406 4.755 4.350 -0.002 0.000 0.273 47 E C -0.682 175.930 176.600 0.019 0.000 0.903 47 E CA -0.584 55.822 56.400 0.011 0.000 0.764 47 E CB 2.534 32.240 29.700 0.010 0.000 1.252 47 E HN -0.046 nan 8.360 nan 0.000 0.446 48 T N -1.860 112.714 114.554 0.033 0.000 2.893 48 T HA 0.681 5.030 4.350 -0.002 0.000 0.291 48 T C -0.795 173.941 174.700 0.059 0.000 1.028 48 T CA -0.720 61.428 62.100 0.081 0.000 0.995 48 T CB 1.296 70.234 68.868 0.117 0.000 1.051 48 T HN 0.148 nan 8.240 nan 0.000 0.470 49 V N 1.782 121.705 119.914 0.014 0.000 2.569 49 V HA 0.411 4.530 4.120 -0.002 0.000 0.301 49 V C 0.130 175.988 176.094 -0.393 0.000 1.044 49 V CA -1.178 61.053 62.300 -0.115 0.000 0.874 49 V CB 1.408 33.173 31.823 -0.098 0.000 1.002 49 V HN 1.291 nan 8.190 nan 0.000 0.424 50 C N 6.907 125.935 119.300 -0.454 0.000 2.464 50 C HA 0.452 4.910 4.460 -0.002 0.000 0.370 50 C C 1.691 176.452 174.990 -0.382 0.000 1.267 50 C CA -0.251 58.364 59.018 -0.672 0.000 1.781 50 C CB -1.195 26.329 27.740 -0.359 0.000 2.431 50 C HN 0.890 nan 8.230 nan 0.000 0.556 51 I N 4.270 124.599 120.570 -0.403 0.000 3.956 51 I HA 0.523 4.691 4.170 -0.002 0.000 0.333 51 I C 0.872 176.839 176.117 -0.250 0.000 1.302 51 I CA 0.473 61.600 61.300 -0.288 0.000 1.122 51 I CB -0.410 37.413 38.000 -0.295 0.000 1.013 51 I HN 0.776 nan 8.210 nan 0.000 0.405 52 G N 1.477 110.125 108.800 -0.252 0.000 2.341 52 G HA2 0.200 4.159 3.960 -0.002 0.000 0.293 52 G HA3 0.200 4.159 3.960 -0.002 0.000 0.293 52 G C -3.284 171.512 174.900 -0.173 0.000 1.298 52 G CA -0.737 44.250 45.100 -0.189 0.000 0.868 52 G HN -0.101 nan 8.290 nan 0.000 0.540 53 P HA 0.384 nan 4.420 nan 0.000 0.274 53 P C 1.195 178.397 177.300 -0.164 0.000 1.260 53 P CA 0.750 63.770 63.100 -0.133 0.000 0.793 53 P CB 0.811 32.439 31.700 -0.120 0.000 1.048 54 A N 0.589 123.266 122.820 -0.239 0.000 1.883 54 A HA -0.043 4.275 4.320 -0.002 0.000 0.217 54 A C -1.101 176.322 177.584 -0.267 0.000 1.186 54 A CA 1.430 53.261 52.037 -0.343 0.000 0.624 54 A CB -2.630 15.757 19.000 -1.022 0.000 0.822 54 A HN 0.534 nan 8.150 nan 0.000 0.444 55 P HA 0.119 nan 4.420 nan 0.000 0.264 55 P C 0.565 177.896 177.300 0.053 0.000 1.193 55 P CA 0.485 63.527 63.100 -0.097 0.000 0.763 55 P CB 0.806 32.463 31.700 -0.073 0.000 0.810 56 S N 2.144 117.977 115.700 0.222 0.000 2.400 56 S HA -0.145 4.324 4.470 -0.002 0.000 0.232 56 S C 1.891 176.559 174.600 0.114 0.000 1.025 56 S CA 1.047 59.422 58.200 0.290 0.000 0.993 56 S CB -0.714 62.807 63.200 0.536 0.000 0.808 56 S HN 0.426 nan 8.310 nan 0.000 0.478 57 V N 1.535 121.501 119.914 0.087 0.000 2.469 57 V HA -0.134 3.984 4.120 -0.002 0.000 0.251 57 V C 1.795 177.877 176.094 -0.020 0.000 1.064 57 V CA 1.676 63.999 62.300 0.038 0.000 1.066 57 V CB -0.274 31.571 31.823 0.037 0.000 0.667 57 V HN 0.334 nan 8.190 nan 0.000 0.461 58 K N -0.548 119.823 120.400 -0.048 0.000 2.374 58 K HA 0.170 4.489 4.320 -0.002 0.000 0.196 58 K C 1.503 178.008 176.600 -0.160 0.000 1.023 58 K CA 0.839 57.073 56.287 -0.089 0.000 1.103 58 K CB 0.659 33.110 32.500 -0.082 0.000 0.848 58 K HN 0.744 nan 8.250 nan 0.000 0.528 59 S N -1.111 114.460 115.700 -0.215 0.000 3.517 59 S HA 0.043 4.511 4.470 -0.002 0.000 0.173 59 S C 1.528 175.830 174.600 -0.496 0.000 0.785 59 S CA -0.284 57.656 58.200 -0.433 0.000 0.932 59 S CB -0.614 62.210 63.200 -0.627 0.000 1.213 59 S HN 0.066 nan 8.310 nan 0.000 0.772 60 Y N 2.265 122.379 120.300 -0.310 0.000 2.571 60 Y HA 0.384 4.932 4.550 -0.003 0.000 0.294 60 Y C 1.765 177.420 175.900 -0.408 0.000 1.141 60 Y CA 0.352 58.105 58.100 -0.579 0.000 1.308 60 Y CB -0.500 37.126 38.460 -1.389 0.000 1.002 60 Y HN 0.235 nan 8.280 nan 0.000 0.551 61 L N -0.452 120.711 121.223 -0.101 0.000 2.693 61 L HA 0.138 4.477 4.340 -0.002 0.000 0.235 61 L C 0.552 177.352 176.870 -0.117 0.000 1.127 61 L CA -0.126 54.676 54.840 -0.063 0.000 0.914 61 L CB -0.024 42.071 42.059 0.059 0.000 1.193 61 L HN -0.007 nan 8.230 nan 0.000 0.502 62 N N 1.579 120.192 118.700 -0.144 0.000 2.508 62 N HA 0.154 4.893 4.740 -0.002 0.000 0.253 62 N C 0.979 176.424 175.510 -0.108 0.000 1.145 62 N CA 0.156 53.138 53.050 -0.113 0.000 0.973 62 N CB 0.575 38.986 38.487 -0.126 0.000 1.305 62 N HN 0.190 nan 8.380 nan 0.000 0.506 63 I N 4.105 124.631 120.570 -0.072 0.000 2.142 63 I HA -0.168 4.001 4.170 -0.002 0.000 0.240 63 I C -0.674 175.486 176.117 0.072 0.000 1.078 63 I CA 0.953 62.259 61.300 0.010 0.000 1.343 63 I CB -0.950 37.114 38.000 0.107 0.000 1.046 63 I HN 0.399 nan 8.210 nan 0.000 0.405 64 P HA -0.183 nan 4.420 nan 0.000 0.215 64 P C 1.442 178.745 177.300 0.005 0.000 1.153 64 P CA 1.883 65.003 63.100 0.033 0.000 0.853 64 P CB -0.056 31.653 31.700 0.015 0.000 0.788 65 A N -0.828 121.974 122.820 -0.031 0.000 1.898 65 A HA -0.156 4.162 4.320 -0.002 0.000 0.216 65 A C 2.236 179.781 177.584 -0.065 0.000 1.181 65 A CA 1.412 53.411 52.037 -0.064 0.000 0.620 65 A CB -1.559 17.377 19.000 -0.107 0.000 0.819 65 A HN 0.116 nan 8.150 nan 0.000 0.442 66 I N -0.444 120.097 120.570 -0.048 0.000 2.252 66 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 66 I C 2.256 178.359 176.117 -0.024 0.000 1.102 66 I CA 1.166 62.450 61.300 -0.028 0.000 1.385 66 I CB -0.253 37.758 38.000 0.018 0.000 1.064 66 I HN 0.284 nan 8.210 nan 0.000 0.414 67 I N -0.076 120.509 120.570 0.026 0.000 2.252 67 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 67 I C 2.594 178.669 176.117 -0.070 0.000 1.102 67 I CA 1.126 62.404 61.300 -0.036 0.000 1.385 67 I CB -0.306 37.748 38.000 0.089 0.000 1.064 67 I HN 0.129 nan 8.210 nan 0.000 0.414 68 S N 0.746 116.434 115.700 -0.019 0.000 2.370 68 S HA -0.188 4.280 4.470 -0.002 0.000 0.226 68 S C 2.279 176.851 174.600 -0.045 0.000 1.033 68 S CA 1.375 59.567 58.200 -0.013 0.000 1.011 68 S CB -0.357 62.836 63.200 -0.012 0.000 0.852 68 S HN 0.551 nan 8.310 nan 0.000 0.457 69 A N 1.563 124.337 122.820 -0.076 0.000 1.908 69 A HA 0.028 4.347 4.320 -0.002 0.000 0.218 69 A C 2.356 179.874 177.584 -0.110 0.000 1.181 69 A CA 1.823 53.809 52.037 -0.084 0.000 0.627 69 A CB -1.106 17.839 19.000 -0.092 0.000 0.818 69 A HN 0.528 nan 8.150 nan 0.000 0.445 70 A N -0.302 122.389 122.820 -0.216 0.000 1.902 70 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 70 A C 1.940 179.411 177.584 -0.188 0.000 1.181 70 A CA 1.687 53.499 52.037 -0.376 0.000 0.623 70 A CB -0.544 17.880 19.000 -0.959 0.000 0.818 70 A HN 0.645 nan 8.150 nan 0.000 0.443 71 E N -0.249 119.918 120.200 -0.054 0.000 2.031 71 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 71 E C 1.923 178.584 176.600 0.101 0.000 0.994 71 E CA 1.607 58.125 56.400 0.196 0.000 0.800 71 E CB -0.468 29.354 29.700 0.204 0.000 0.752 71 E HN 0.862 nan 8.360 nan 0.000 0.447 72 I N -0.144 120.449 120.570 0.039 0.000 2.394 72 I HA -0.165 4.003 4.170 -0.002 0.000 0.251 72 I C 2.382 178.513 176.117 0.024 0.000 1.136 72 I CA 1.638 62.953 61.300 0.025 0.000 1.425 72 I CB -0.752 37.250 38.000 0.003 0.000 1.079 72 I HN -0.026 nan 8.210 nan 0.000 0.425 73 T N -2.095 112.469 114.554 0.016 0.000 3.081 73 T HA 0.405 4.753 4.350 -0.002 0.000 0.250 73 T C 1.619 176.342 174.700 0.038 0.000 1.100 73 T CA 0.246 62.355 62.100 0.017 0.000 1.038 73 T CB -0.241 68.627 68.868 -0.000 0.000 0.962 73 T HN 0.793 nan 8.240 nan 0.000 0.516 74 G N 1.490 110.333 108.800 0.071 0.000 2.176 74 G HA2 -0.014 3.944 3.960 -0.002 0.000 0.252 74 G HA3 -0.014 3.944 3.960 -0.002 0.000 0.252 74 G C 0.263 175.231 174.900 0.113 0.000 1.024 74 G CA -0.063 45.097 45.100 0.100 0.000 0.755 74 G HN 1.139 nan 8.290 nan 0.000 0.507 75 A N -0.914 121.969 122.820 0.104 0.000 2.366 75 A HA 0.755 5.074 4.320 -0.002 0.000 0.249 75 A C 1.653 179.375 177.584 0.230 0.000 1.084 75 A CA 0.685 52.775 52.037 0.089 0.000 0.794 75 A CB 0.982 19.974 19.000 -0.014 0.000 1.034 75 A HN 1.649 nan 8.150 nan 0.000 0.491 76 V N -2.714 117.314 119.914 0.191 0.000 3.604 76 V HA 0.648 4.767 4.120 -0.002 0.000 0.277 76 V C 0.496 176.746 176.094 0.259 0.000 1.399 76 V CA 0.873 63.324 62.300 0.253 0.000 1.034 76 V CB -0.820 31.072 31.823 0.115 0.000 0.824 76 V HN 1.740 nan 8.190 nan 0.000 0.439 77 A N 0.085 122.996 122.820 0.152 0.000 2.609 77 A HA 0.874 5.192 4.320 -0.002 0.000 0.291 77 A C -1.359 176.228 177.584 0.006 0.000 1.096 77 A CA -0.633 51.453 52.037 0.082 0.000 0.684 77 A CB 1.693 20.712 19.000 0.031 0.000 1.282 77 A HN 0.307 nan 8.150 nan 0.000 0.412 78 I N 1.722 122.277 120.570 -0.024 0.000 2.478 78 I HA 0.291 4.460 4.170 -0.002 0.000 0.287 78 I C -0.995 175.061 176.117 -0.102 0.000 1.042 78 I CA -0.507 60.777 61.300 -0.027 0.000 1.067 78 I CB 1.961 39.974 38.000 0.021 0.000 1.233 78 I HN 0.737 nan 8.210 nan 0.000 0.431 79 H N 8.708 127.699 119.070 -0.132 0.000 2.594 79 H HA 0.345 4.900 4.556 -0.002 0.000 0.304 79 H C -2.075 173.176 175.328 -0.129 0.000 1.068 79 H CA -2.211 53.724 56.048 -0.189 0.000 1.308 79 H CB 2.015 31.688 29.762 -0.149 0.000 1.409 79 H HN 0.321 nan 8.280 nan 0.000 0.460 80 P HA 0.099 nan 4.420 nan 0.000 0.255 80 P C 0.851 178.253 177.300 0.170 0.000 1.248 80 P CA 0.910 64.123 63.100 0.189 0.000 0.807 80 P CB 0.752 32.593 31.700 0.234 0.000 1.150 81 G N 1.144 110.091 108.800 0.244 0.000 2.596 81 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.295 81 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.295 81 G C -0.522 174.421 174.900 0.073 0.000 1.240 81 G CA 0.582 45.666 45.100 -0.027 0.000 0.985 81 G HN 0.454 nan 8.290 nan 0.000 0.555 82 Y N -1.108 119.230 120.300 0.064 0.000 2.587 82 Y HA 0.700 5.248 4.550 -0.003 0.000 0.337 82 Y C 1.002 176.900 175.900 -0.003 0.000 1.065 82 Y CA -0.472 57.656 58.100 0.046 0.000 1.126 82 Y CB 0.853 39.327 38.460 0.023 0.000 1.279 82 Y HN 2.553 nan 8.280 nan 0.000 0.489 83 G N 1.373 110.319 108.800 0.243 0.000 2.601 83 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.252 83 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.252 83 G C 0.184 175.114 174.900 0.051 0.000 1.294 83 G CA 0.438 45.550 45.100 0.021 0.000 0.912 83 G HN 1.284 nan 8.290 nan 0.000 0.574 84 F N -1.795 118.203 119.950 0.080 0.000 2.923 84 F HA -0.335 4.191 4.527 -0.003 0.000 0.242 84 F C 2.292 178.117 175.800 0.040 0.000 1.463 84 F CA 2.309 60.336 58.000 0.046 0.000 1.856 84 F CB -1.119 37.884 39.000 0.005 0.000 0.517 84 F HN 0.428 nan 8.300 nan 0.000 0.325 85 L N 0.353 121.721 121.223 0.242 0.000 2.667 85 L HA 0.126 4.465 4.340 -0.002 0.000 0.232 85 L C 1.859 178.931 176.870 0.337 0.000 1.138 85 L CA 0.585 55.502 54.840 0.128 0.000 0.921 85 L CB -0.142 41.712 42.059 -0.340 0.000 1.180 85 L HN 0.504 nan 8.230 nan 0.000 0.487 86 S N -0.631 115.263 115.700 0.322 0.000 2.423 86 S HA -0.097 4.372 4.470 -0.002 0.000 0.231 86 S C 1.349 176.165 174.600 0.359 0.000 1.014 86 S CA 0.828 59.255 58.200 0.377 0.000 0.965 86 S CB -0.039 63.321 63.200 0.266 0.000 0.785 86 S HN 0.389 nan 8.310 nan 0.000 0.495 87 E N 1.454 121.800 120.200 0.242 0.000 2.499 87 E HA 0.229 4.578 4.350 -0.002 0.000 0.199 87 E C -0.449 176.227 176.600 0.127 0.000 1.016 87 E CA -0.171 56.329 56.400 0.167 0.000 0.933 87 E CB -0.148 29.617 29.700 0.110 0.000 1.050 87 E HN 0.442 nan 8.360 nan 0.000 0.462 88 N N 1.267 120.069 118.700 0.171 0.000 2.469 88 N HA 0.148 4.887 4.740 -0.002 0.000 0.239 88 N C 0.663 176.210 175.510 0.063 0.000 1.053 88 N CA 0.041 53.170 53.050 0.133 0.000 0.937 88 N CB 1.202 39.795 38.487 0.178 0.000 1.163 88 N HN -0.037 nan 8.380 nan 0.000 0.509 89 A N 4.331 127.150 122.820 -0.002 0.000 1.933 89 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 89 A C 1.842 179.372 177.584 -0.091 0.000 1.175 89 A CA 1.106 53.093 52.037 -0.083 0.000 0.628 89 A CB -0.213 18.754 19.000 -0.055 0.000 0.814 89 A HN 0.657 nan 8.150 nan 0.000 0.444 90 N N -0.843 117.850 118.700 -0.012 0.000 2.166 90 N HA -0.143 4.596 4.740 -0.002 0.000 0.186 90 N C 1.430 176.961 175.510 0.035 0.000 1.019 90 N CA 1.487 54.541 53.050 0.008 0.000 0.856 90 N CB -0.645 37.867 38.487 0.042 0.000 0.993 90 N HN 0.648 nan 8.380 nan 0.000 0.426 91 F N 1.487 121.385 119.950 -0.087 0.000 2.102 91 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 91 F C 2.212 177.894 175.800 -0.197 0.000 1.105 91 F CA 1.394 59.347 58.000 -0.078 0.000 1.239 91 F CB -0.129 38.867 39.000 -0.007 0.000 0.991 91 F HN 0.041 nan 8.300 nan 0.000 0.474 92 A N 0.096 122.525 122.820 -0.652 0.000 1.892 92 A HA -0.305 4.013 4.320 -0.002 0.000 0.218 92 A C 2.122 179.367 177.584 -0.565 0.000 1.188 92 A CA 2.068 53.420 52.037 -1.142 0.000 0.631 92 A CB -1.158 17.030 19.000 -1.354 0.000 0.822 92 A HN 0.630 nan 8.150 nan 0.000 0.447 93 E N -0.504 119.495 120.200 -0.335 0.000 2.058 93 E HA -0.270 4.078 4.350 -0.002 0.000 0.194 93 E C 2.230 178.745 176.600 -0.142 0.000 0.997 93 E CA 1.558 57.845 56.400 -0.188 0.000 0.801 93 E CB -0.187 29.443 29.700 -0.117 0.000 0.746 93 E HN 0.762 nan 8.360 nan 0.000 0.450 94 Q N -0.190 119.537 119.800 -0.122 0.000 2.084 94 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 94 Q C 2.350 178.314 176.000 -0.060 0.000 0.978 94 Q CA 1.559 57.330 55.803 -0.054 0.000 0.844 94 Q CB 0.055 28.807 28.738 0.024 0.000 0.898 94 Q HN 0.226 nan 8.270 nan 0.000 0.426 95 V N 1.403 121.203 119.914 -0.191 0.000 2.287 95 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 95 V C 2.166 178.279 176.094 0.031 0.000 1.053 95 V CA 1.843 64.089 62.300 -0.090 0.000 1.027 95 V CB -0.448 31.226 31.823 -0.248 0.000 0.646 95 V HN 0.346 nan 8.190 nan 0.000 0.447 96 E N -0.196 119.972 120.200 -0.054 0.000 2.072 96 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 96 E C 2.332 178.904 176.600 -0.048 0.000 0.985 96 E CA 0.835 57.212 56.400 -0.038 0.000 0.801 96 E CB -0.374 29.287 29.700 -0.064 0.000 0.750 96 E HN 0.476 nan 8.360 nan 0.000 0.452 97 R N 0.778 121.249 120.500 -0.048 0.000 2.105 97 R HA -0.081 4.258 4.340 -0.002 0.000 0.239 97 R C 2.065 178.341 176.300 -0.040 0.000 1.135 97 R CA 1.472 57.547 56.100 -0.041 0.000 0.967 97 R CB -0.017 30.265 30.300 -0.029 0.000 0.861 97 R HN -0.011 nan 8.270 nan 0.000 0.442 98 S N -1.216 114.482 115.700 -0.005 0.000 2.522 98 S HA 0.080 4.549 4.470 -0.002 0.000 0.227 98 S C 1.050 175.503 174.600 -0.244 0.000 0.986 98 S CA 0.801 59.001 58.200 0.001 0.000 0.929 98 S CB 0.719 64.052 63.200 0.221 0.000 0.769 98 S HN 0.714 nan 8.310 nan 0.000 0.529 99 G N 0.486 109.133 108.800 -0.254 0.000 2.163 99 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.213 99 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.213 99 G C -0.104 174.490 174.900 -0.510 0.000 0.991 99 G CA -0.507 44.357 45.100 -0.394 0.000 0.653 99 G HN 0.395 nan 8.290 nan 0.000 0.518 100 F N 0.267 120.203 119.950 -0.024 0.000 2.440 100 F HA 0.729 5.255 4.527 -0.002 0.000 0.328 100 F C 1.054 176.845 175.800 -0.016 0.000 1.070 100 F CA -1.384 56.605 58.000 -0.017 0.000 1.011 100 F CB 0.975 39.968 39.000 -0.011 0.000 1.226 100 F HN -0.073 nan 8.300 nan 0.000 0.491 101 I N 2.217 122.897 120.570 0.183 0.000 2.416 101 I HA 0.082 4.251 4.170 -0.002 0.000 0.288 101 I C -0.575 175.602 176.117 0.100 0.000 1.051 101 I CA -0.209 61.148 61.300 0.096 0.000 1.375 101 I CB 0.514 38.540 38.000 0.042 0.000 1.407 101 I HN 0.425 nan 8.210 nan 0.000 0.516 102 F N 7.624 127.531 119.950 -0.072 0.000 2.411 102 F HA 0.421 4.947 4.527 -0.003 0.000 0.355 102 F C 0.308 176.032 175.800 -0.127 0.000 1.117 102 F CA -0.503 57.424 58.000 -0.122 0.000 1.139 102 F CB 0.552 39.452 39.000 -0.166 0.000 1.120 102 F HN 0.274 nan 8.300 nan 0.000 0.493 103 I N 7.272 127.448 120.570 -0.656 0.000 2.349 103 I HA 0.381 4.549 4.170 -0.002 0.000 0.302 103 I C 0.614 176.298 176.117 -0.722 0.000 1.180 103 I CA 0.443 61.386 61.300 -0.595 0.000 1.405 103 I CB -0.848 36.763 38.000 -0.648 0.000 1.474 103 I HN 0.804 nan 8.210 nan 0.000 0.632 104 G N 6.566 115.170 108.800 -0.326 0.000 2.323 104 G HA2 0.286 4.245 3.960 -0.002 0.000 0.291 104 G HA3 0.286 4.245 3.960 -0.002 0.000 0.291 104 G C -3.279 171.623 174.900 0.004 0.000 1.278 104 G CA -0.723 44.316 45.100 -0.102 0.000 0.860 104 G HN 0.165 nan 8.290 nan 0.000 0.504 105 P HA 0.338 nan 4.420 nan 0.000 0.279 105 P C -0.473 176.792 177.300 -0.058 0.000 1.282 105 P CA -0.524 62.459 63.100 -0.195 0.000 0.788 105 P CB 0.446 31.925 31.700 -0.369 0.000 1.139 106 K N -0.003 120.334 120.400 -0.106 0.000 2.414 106 K HA 0.130 4.448 4.320 -0.002 0.000 0.272 106 K C 1.470 178.011 176.600 -0.098 0.000 0.993 106 K CA 0.202 56.439 56.287 -0.083 0.000 0.964 106 K CB -0.029 32.426 32.500 -0.074 0.000 0.925 106 K HN 0.464 nan 8.250 nan 0.000 0.487 107 A N 3.434 126.173 122.820 -0.136 0.000 1.948 107 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 107 A C 1.924 179.453 177.584 -0.091 0.000 1.177 107 A CA 1.831 53.773 52.037 -0.159 0.000 0.636 107 A CB -0.344 18.547 19.000 -0.181 0.000 0.815 107 A HN 0.859 nan 8.150 nan 0.000 0.449 108 E N -1.004 119.155 120.200 -0.068 0.000 2.118 108 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 108 E C 2.028 178.612 176.600 -0.027 0.000 0.992 108 E CA 1.628 58.002 56.400 -0.043 0.000 0.804 108 E CB -0.241 29.438 29.700 -0.036 0.000 0.741 108 E HN 0.661 nan 8.360 nan 0.000 0.458 109 T N 0.988 115.527 114.554 -0.024 0.000 2.857 109 T HA -0.065 4.283 4.350 -0.002 0.000 0.266 109 T C 1.945 176.663 174.700 0.030 0.000 1.048 109 T CA 0.676 62.784 62.100 0.012 0.000 1.139 109 T CB -0.102 68.768 68.868 0.004 0.000 0.874 109 T HN 0.112 nan 8.240 nan 0.000 0.455 110 I N 0.716 121.289 120.570 0.006 0.000 2.226 110 I HA -0.177 3.991 4.170 -0.002 0.000 0.245 110 I C 2.847 178.966 176.117 0.004 0.000 1.100 110 I CA 1.285 62.597 61.300 0.020 0.000 1.374 110 I CB -0.324 37.671 38.000 -0.009 0.000 1.057 110 I HN 0.109 nan 8.210 nan 0.000 0.413 111 R N 0.689 121.179 120.500 -0.017 0.000 2.075 111 R HA -0.197 4.142 4.340 -0.002 0.000 0.232 111 R C 2.353 178.642 176.300 -0.017 0.000 1.126 111 R CA 1.344 57.433 56.100 -0.020 0.000 0.963 111 R CB -0.249 30.035 30.300 -0.026 0.000 0.858 111 R HN 0.203 nan 8.270 nan 0.000 0.435 112 L N 0.495 121.711 121.223 -0.012 0.000 2.012 112 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 112 L C 1.920 178.780 176.870 -0.016 0.000 1.073 112 L CA 1.878 56.710 54.840 -0.014 0.000 0.748 112 L CB -0.317 41.738 42.059 -0.006 0.000 0.891 112 L HN 0.214 nan 8.230 nan 0.000 0.431 113 M N -0.745 118.853 119.600 -0.003 0.000 2.319 113 M HA 0.068 4.547 4.480 -0.002 0.000 0.265 113 M C 2.164 178.453 176.300 -0.018 0.000 1.068 113 M CA 1.187 56.483 55.300 -0.007 0.000 1.118 113 M CB -2.062 30.541 32.600 0.004 0.000 1.395 113 M HN 0.415 nan 8.290 nan 0.000 0.435 114 G N -0.235 108.552 108.800 -0.022 0.000 2.598 114 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.215 114 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.215 114 G C 0.216 175.075 174.900 -0.067 0.000 1.131 114 G CA 0.157 45.229 45.100 -0.046 0.000 0.785 114 G HN 0.404 nan 8.290 nan 0.000 0.539 115 D N -0.188 120.180 120.400 -0.054 0.000 2.454 115 D HA 0.324 4.963 4.640 -0.002 0.000 0.225 115 D C 1.166 177.418 176.300 -0.079 0.000 1.081 115 D CA -0.589 53.374 54.000 -0.062 0.000 0.864 115 D CB 1.157 41.928 40.800 -0.048 0.000 1.040 115 D HN -0.223 nan 8.370 nan 0.000 0.517 116 K N 1.952 122.293 120.400 -0.098 0.000 2.097 116 K HA -0.052 4.267 4.320 -0.002 0.000 0.206 116 K C 1.844 178.255 176.600 -0.315 0.000 1.049 116 K CA 0.687 56.882 56.287 -0.153 0.000 0.933 116 K CB -0.337 32.115 32.500 -0.078 0.000 0.717 116 K HN 0.292 nan 8.250 nan 0.000 0.442 117 V N 0.249 119.939 119.914 -0.374 0.000 2.261 117 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 117 V C 2.137 178.126 176.094 -0.174 0.000 1.047 117 V CA 2.040 64.127 62.300 -0.355 0.000 1.015 117 V CB -0.532 31.153 31.823 -0.231 0.000 0.642 117 V HN 0.262 nan 8.190 nan 0.000 0.446 118 S N -0.356 115.276 115.700 -0.112 0.000 2.368 118 S HA -0.157 4.312 4.470 -0.002 0.000 0.225 118 S C 2.191 176.754 174.600 -0.062 0.000 1.030 118 S CA 1.387 59.545 58.200 -0.070 0.000 0.999 118 S CB -0.446 62.724 63.200 -0.050 0.000 0.844 118 S HN 0.642 nan 8.310 nan 0.000 0.459 119 A N 1.459 124.246 122.820 -0.054 0.000 1.865 119 A HA -0.093 4.225 4.320 -0.002 0.000 0.217 119 A C 2.050 179.616 177.584 -0.030 0.000 1.191 119 A CA 1.419 53.441 52.037 -0.025 0.000 0.623 119 A CB -0.792 18.234 19.000 0.043 0.000 0.826 119 A HN 0.494 nan 8.150 nan 0.000 0.444 120 I N -0.177 120.407 120.570 0.023 0.000 2.163 120 I HA -0.320 3.848 4.170 -0.002 0.000 0.243 120 I C 2.992 179.088 176.117 -0.035 0.000 1.085 120 I CA 1.136 62.463 61.300 0.045 0.000 1.347 120 I CB -0.363 37.655 38.000 0.029 0.000 1.044 120 I HN 0.372 nan 8.210 nan 0.000 0.408 121 A N 0.697 123.487 122.820 -0.050 0.000 1.908 121 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 121 A C 2.534 180.086 177.584 -0.053 0.000 1.181 121 A CA 2.150 54.161 52.037 -0.042 0.000 0.627 121 A CB -0.943 18.033 19.000 -0.041 0.000 0.818 121 A HN 0.459 nan 8.150 nan 0.000 0.445 122 A N -1.142 121.636 122.820 -0.070 0.000 1.902 122 A HA -0.097 4.221 4.320 -0.002 0.000 0.217 122 A C 2.167 179.686 177.584 -0.108 0.000 1.181 122 A CA 2.027 54.019 52.037 -0.076 0.000 0.623 122 A CB -0.455 18.501 19.000 -0.073 0.000 0.818 122 A HN 0.424 nan 8.150 nan 0.000 0.443 123 M N -0.353 119.132 119.600 -0.191 0.000 2.132 123 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 123 M C 2.057 178.274 176.300 -0.139 0.000 1.065 123 M CA 1.833 56.973 55.300 -0.267 0.000 1.122 123 M CB -1.233 30.958 32.600 -0.682 0.000 1.365 123 M HN 0.544 nan 8.290 nan 0.000 0.411 124 K N 0.531 120.881 120.400 -0.083 0.000 2.057 124 K HA -0.209 4.109 4.320 -0.002 0.000 0.207 124 K C 2.135 178.721 176.600 -0.024 0.000 1.049 124 K CA 1.573 57.848 56.287 -0.020 0.000 0.931 124 K CB -0.044 32.462 32.500 0.010 0.000 0.714 124 K HN 0.193 nan 8.250 nan 0.000 0.440 125 K N -0.014 120.365 120.400 -0.034 0.000 2.097 125 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 125 K C 1.702 178.281 176.600 -0.035 0.000 1.049 125 K CA 1.355 57.625 56.287 -0.028 0.000 0.933 125 K CB -0.145 32.338 32.500 -0.028 0.000 0.717 125 K HN 0.222 nan 8.250 nan 0.000 0.442 126 A N -0.138 122.653 122.820 -0.049 0.000 2.206 126 A HA 0.163 4.482 4.320 -0.002 0.000 0.211 126 A C 1.352 178.896 177.584 -0.067 0.000 1.158 126 A CA 0.987 52.991 52.037 -0.055 0.000 0.761 126 A CB -0.326 18.640 19.000 -0.058 0.000 0.801 126 A HN 0.602 nan 8.150 nan 0.000 0.473 127 G N -1.894 106.872 108.800 -0.057 0.000 2.144 127 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.218 127 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.218 127 G C 0.066 174.930 174.900 -0.060 0.000 0.988 127 G CA -0.027 45.039 45.100 -0.057 0.000 0.659 127 G HN 0.729 nan 8.290 nan 0.000 0.522 128 V N 2.969 122.852 119.914 -0.051 0.000 2.530 128 V HA 0.420 4.539 4.120 -0.002 0.000 0.282 128 V C -1.144 175.016 176.094 0.109 0.000 1.048 128 V CA -1.228 61.074 62.300 0.004 0.000 0.997 128 V CB 1.242 33.044 31.823 -0.034 0.000 0.987 128 V HN 0.258 nan 8.190 nan 0.000 0.477 129 P HA 0.213 nan 4.420 nan 0.000 0.271 129 P C -0.652 176.871 177.300 0.371 0.000 1.220 129 P CA -0.076 63.168 63.100 0.239 0.000 0.768 129 P CB 0.642 32.460 31.700 0.197 0.000 0.848 130 C N 2.206 121.708 119.300 0.337 0.000 2.771 130 C HA 0.439 4.897 4.460 -0.002 0.000 0.333 130 C C 0.434 175.683 174.990 0.432 0.000 1.267 130 C CA -0.670 58.588 59.018 0.400 0.000 1.721 130 C CB 1.957 29.875 27.740 0.296 0.000 2.222 130 C HN 0.357 nan 8.230 nan 0.000 0.485 131 V N 2.960 123.086 119.914 0.354 0.000 2.637 131 V HA 0.156 4.275 4.120 -0.002 0.000 0.296 131 V C -2.023 174.163 176.094 0.153 0.000 1.046 131 V CA -0.622 61.799 62.300 0.203 0.000 1.066 131 V CB 0.064 31.938 31.823 0.086 0.000 0.968 131 V HN 0.764 nan 8.190 nan 0.000 0.483 132 P HA 0.329 nan 4.420 nan 0.000 0.262 132 P C 0.269 177.609 177.300 0.067 0.000 1.182 132 P CA 0.682 63.829 63.100 0.078 0.000 0.761 132 P CB 0.481 32.206 31.700 0.042 0.000 0.795 133 G N 0.522 109.370 108.800 0.079 0.000 2.634 133 G HA2 0.339 4.297 3.960 -0.002 0.000 0.309 133 G HA3 0.339 4.297 3.960 -0.002 0.000 0.309 133 G C 0.640 175.587 174.900 0.080 0.000 1.299 133 G CA -0.060 45.096 45.100 0.094 0.000 0.798 133 G HN 0.308 nan 8.290 nan 0.000 0.490 134 S N -0.586 115.175 115.700 0.103 0.000 2.481 134 S HA 0.041 4.509 4.470 -0.002 0.000 0.231 134 S C 0.527 175.165 174.600 0.064 0.000 0.996 134 S CA 1.289 59.536 58.200 0.079 0.000 0.942 134 S CB -0.177 63.083 63.200 0.101 0.000 0.768 134 S HN 0.639 nan 8.310 nan 0.000 0.520 135 D N 1.845 122.283 120.400 0.064 0.000 2.697 135 D HA -0.037 4.602 4.640 -0.002 0.000 0.235 135 D C 0.392 176.705 176.300 0.020 0.000 1.167 135 D CA 1.543 55.563 54.000 0.033 0.000 0.656 135 D CB -1.645 39.175 40.800 0.032 0.000 1.025 135 D HN 0.922 nan 8.370 nan 0.000 0.419 136 G N -0.643 108.170 108.800 0.021 0.000 2.353 136 G HA2 0.292 4.250 3.960 -0.002 0.000 0.308 136 G HA3 0.292 4.250 3.960 -0.002 0.000 0.308 136 G C -3.254 171.680 174.900 0.058 0.000 1.418 136 G CA -0.896 44.217 45.100 0.021 0.000 0.966 136 G HN -0.005 nan 8.290 nan 0.000 0.638 137 P HA 0.426 nan 4.420 nan 0.000 0.275 137 P C 0.066 177.412 177.300 0.077 0.000 1.228 137 P CA -0.296 62.855 63.100 0.085 0.000 0.786 137 P CB 1.028 32.764 31.700 0.060 0.000 0.927 138 L N 1.881 123.156 121.223 0.087 0.000 2.380 138 L HA 0.375 4.714 4.340 -0.002 0.000 0.273 138 L C 1.571 178.470 176.870 0.048 0.000 1.138 138 L CA -0.160 54.717 54.840 0.061 0.000 0.832 138 L CB 0.359 42.453 42.059 0.057 0.000 1.124 138 L HN 0.505 nan 8.230 nan 0.000 0.454 139 G N 1.059 109.882 108.800 0.038 0.000 2.543 139 G HA2 0.127 4.085 3.960 -0.002 0.000 0.267 139 G HA3 0.127 4.085 3.960 -0.002 0.000 0.267 139 G C 0.116 175.033 174.900 0.028 0.000 1.406 139 G CA -0.329 44.790 45.100 0.031 0.000 1.048 139 G HN 0.670 nan 8.290 nan 0.000 0.548 140 D N -0.552 119.863 120.400 0.024 0.000 2.349 140 D HA 0.061 4.699 4.640 -0.002 0.000 0.214 140 D C -0.156 176.155 176.300 0.019 0.000 1.063 140 D CA 0.071 54.084 54.000 0.021 0.000 0.847 140 D CB 0.571 41.383 40.800 0.019 0.000 0.933 140 D HN 0.199 nan 8.370 nan 0.000 0.513 141 D N 1.343 121.755 120.400 0.020 0.000 2.393 141 D HA 0.026 4.665 4.640 -0.002 0.000 0.232 141 D C 1.273 177.585 176.300 0.020 0.000 1.192 141 D CA -0.262 53.749 54.000 0.018 0.000 0.882 141 D CB 0.814 41.624 40.800 0.017 0.000 1.038 141 D HN -0.223 nan 8.370 nan 0.000 0.499 142 M N 2.210 121.822 119.600 0.021 0.000 2.394 142 M HA -0.089 4.389 4.480 -0.002 0.000 0.264 142 M C 1.029 177.345 176.300 0.026 0.000 1.073 142 M CA 0.731 56.046 55.300 0.024 0.000 1.111 142 M CB -0.287 32.327 32.600 0.024 0.000 1.401 142 M HN 0.391 nan 8.290 nan 0.000 0.448 143 D N 0.530 120.943 120.400 0.022 0.000 2.097 143 D HA -0.144 4.494 4.640 -0.002 0.000 0.195 143 D C 1.952 178.263 176.300 0.019 0.000 0.989 143 D CA 1.193 55.205 54.000 0.021 0.000 0.827 143 D CB -0.092 40.719 40.800 0.017 0.000 0.966 143 D HN 0.377 nan 8.370 nan 0.000 0.456 144 K N 0.479 120.890 120.400 0.018 0.000 2.057 144 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 144 K C 1.877 178.486 176.600 0.015 0.000 1.049 144 K CA 0.730 57.026 56.287 0.015 0.000 0.931 144 K CB 0.006 32.516 32.500 0.016 0.000 0.714 144 K HN 0.022 nan 8.250 nan 0.000 0.440 145 N N 0.964 119.676 118.700 0.020 0.000 2.120 145 N HA -0.123 4.616 4.740 -0.002 0.000 0.188 145 N C 1.708 177.229 175.510 0.017 0.000 1.024 145 N CA 1.099 54.161 53.050 0.020 0.000 0.852 145 N CB -0.150 38.354 38.487 0.028 0.000 1.003 145 N HN 0.173 nan 8.380 nan 0.000 0.424 146 R N 0.609 121.128 120.500 0.031 0.000 2.096 146 R HA 0.009 4.348 4.340 -0.002 0.000 0.235 146 R C 2.141 178.443 176.300 0.004 0.000 1.127 146 R CA 1.269 57.395 56.100 0.043 0.000 0.968 146 R CB -0.259 30.078 30.300 0.061 0.000 0.861 146 R HN 0.195 nan 8.270 nan 0.000 0.440 147 A N 1.016 123.837 122.820 0.002 0.000 1.902 147 A HA -0.136 4.182 4.320 -0.002 0.000 0.217 147 A C 2.103 179.669 177.584 -0.030 0.000 1.181 147 A CA 1.173 53.205 52.037 -0.009 0.000 0.623 147 A CB -0.414 18.587 19.000 0.001 0.000 0.818 147 A HN 0.186 nan 8.150 nan 0.000 0.443 148 I N -0.218 120.335 120.570 -0.029 0.000 2.179 148 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 148 I C 2.983 179.043 176.117 -0.095 0.000 1.088 148 I CA 1.033 62.309 61.300 -0.038 0.000 1.357 148 I CB -0.366 37.625 38.000 -0.014 0.000 1.051 148 I HN 0.349 nan 8.210 nan 0.000 0.409 149 A N 0.730 123.463 122.820 -0.146 0.000 1.908 149 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 149 A C 2.393 179.724 177.584 -0.423 0.000 1.181 149 A CA 2.128 53.953 52.037 -0.354 0.000 0.627 149 A CB -0.592 18.139 19.000 -0.449 0.000 0.818 149 A HN 0.370 nan 8.150 nan 0.000 0.445 150 K N -0.796 119.459 120.400 -0.242 0.000 2.057 150 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 150 K C 2.411 178.949 176.600 -0.103 0.000 1.049 150 K CA 1.293 57.493 56.287 -0.144 0.000 0.931 150 K CB -0.199 32.274 32.500 -0.044 0.000 0.714 150 K HN 0.346 nan 8.250 nan 0.000 0.440 151 R N 1.110 121.562 120.500 -0.080 0.000 2.073 151 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 151 R C 2.166 178.434 176.300 -0.052 0.000 1.134 151 R CA 1.658 57.729 56.100 -0.047 0.000 0.952 151 R CB -0.482 29.801 30.300 -0.029 0.000 0.850 151 R HN 0.299 nan 8.270 nan 0.000 0.433 152 I N -0.184 120.338 120.570 -0.079 0.000 2.252 152 I HA -0.076 4.093 4.170 -0.002 0.000 0.245 152 I C 0.933 177.001 176.117 -0.080 0.000 1.102 152 I CA 1.157 62.416 61.300 -0.069 0.000 1.385 152 I CB -0.347 37.607 38.000 -0.078 0.000 1.064 152 I HN 0.455 nan 8.210 nan 0.000 0.414 153 G N 0.066 108.779 108.800 -0.145 0.000 3.338 153 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.686 153 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.686 153 G C -0.658 174.180 174.900 -0.103 0.000 1.053 153 G CA -1.010 44.024 45.100 -0.109 0.000 0.852 153 G HN 0.028 nan 8.290 nan 0.000 0.545 154 Y N 2.567 122.880 120.300 0.021 0.000 2.578 154 Y HA 0.373 4.922 4.550 -0.002 0.000 0.339 154 Y C -0.565 175.357 175.900 0.037 0.000 1.231 154 Y CA -0.355 57.760 58.100 0.025 0.000 1.461 154 Y CB 0.359 38.827 38.460 0.013 0.000 1.323 154 Y HN 0.540 nan 8.280 nan 0.000 0.590 155 P HA 0.293 nan 4.420 nan 0.000 0.278 155 P C -0.925 176.521 177.300 0.243 0.000 1.238 155 P CA -0.309 62.968 63.100 0.295 0.000 0.794 155 P CB 1.553 33.406 31.700 0.255 0.000 0.955 156 V N 0.472 120.522 119.914 0.226 0.000 3.158 156 V HA 0.729 4.847 4.120 -0.002 0.000 0.315 156 V C -0.438 175.704 176.094 0.080 0.000 1.148 156 V CA -1.161 61.213 62.300 0.123 0.000 1.042 156 V CB 2.041 33.875 31.823 0.018 0.000 1.101 156 V HN 0.568 nan 8.190 nan 0.000 0.448 157 I N 1.125 121.726 120.570 0.051 0.000 2.619 157 I HA 0.552 4.720 4.170 -0.002 0.000 0.292 157 I C -1.513 174.559 176.117 -0.075 0.000 1.100 157 I CA -0.867 60.424 61.300 -0.015 0.000 1.043 157 I CB 1.880 39.922 38.000 0.071 0.000 1.239 157 I HN 0.588 nan 8.210 nan 0.000 0.420 158 I N 6.872 127.381 120.570 -0.101 0.000 2.353 158 I HA 0.444 4.613 4.170 -0.002 0.000 0.293 158 I C -0.226 175.760 176.117 -0.219 0.000 0.992 158 I CA -0.451 60.762 61.300 -0.146 0.000 1.268 158 I CB 1.015 38.969 38.000 -0.078 0.000 1.387 158 I HN 0.544 nan 8.210 nan 0.000 0.478 159 K N 3.793 123.943 120.400 -0.417 0.000 2.426 159 K HA 0.771 5.090 4.320 -0.002 0.000 0.251 159 K C -0.728 175.688 176.600 -0.306 0.000 0.941 159 K CA -0.817 55.197 56.287 -0.456 0.000 0.808 159 K CB 2.762 34.779 32.500 -0.806 0.000 1.265 159 K HN 0.681 nan 8.250 nan 0.000 0.432 160 A N 1.012 123.805 122.820 -0.045 0.000 2.366 160 A HA 0.153 4.472 4.320 -0.002 0.000 0.272 160 A C 1.121 178.835 177.584 0.217 0.000 1.135 160 A CA -0.182 51.927 52.037 0.122 0.000 0.804 160 A CB 1.056 20.195 19.000 0.232 0.000 1.064 160 A HN 0.767 nan 8.150 nan 0.000 0.499 161 S N 2.296 118.154 115.700 0.264 0.000 2.383 161 S HA -0.072 4.397 4.470 -0.002 0.000 0.227 161 S C 1.709 176.311 174.600 0.004 0.000 1.026 161 S CA 1.883 60.200 58.200 0.196 0.000 0.981 161 S CB -0.295 62.971 63.200 0.111 0.000 0.818 161 S HN 1.076 nan 8.310 nan 0.000 0.472 162 G N 0.089 108.840 108.800 -0.081 0.000 3.026 162 G HA2 0.434 4.392 3.960 -0.002 0.000 0.208 162 G HA3 0.434 4.392 3.960 -0.002 0.000 0.208 162 G C 0.534 174.922 174.900 -0.854 0.000 1.169 162 G CA 0.283 45.181 45.100 -0.336 0.000 0.788 162 G HN 0.599 nan 8.290 nan 0.000 0.533 163 G N -0.989 107.488 108.800 -0.538 0.000 2.641 163 G HA2 0.673 4.632 3.960 -0.002 0.000 0.239 163 G HA3 0.673 4.632 3.960 -0.002 0.000 0.239 163 G C -0.004 174.767 174.900 -0.215 0.000 1.402 163 G CA -0.202 44.612 45.100 -0.476 0.000 1.046 163 G HN 0.982 nan 8.290 nan 0.000 0.565 164 G N -4.227 104.527 108.800 -0.077 0.000 2.340 164 G HA2 0.516 4.475 3.960 -0.002 0.000 0.300 164 G HA3 0.516 4.475 3.960 -0.002 0.000 0.300 164 G C 0.398 175.282 174.900 -0.027 0.000 1.488 164 G CA 0.586 45.656 45.100 -0.051 0.000 0.878 164 G HN 2.129 nan 8.290 nan 0.000 0.618 165 G N -1.110 107.672 108.800 -0.030 0.000 2.179 165 G HA2 0.330 4.288 3.960 -0.002 0.000 0.257 165 G HA3 0.330 4.288 3.960 -0.002 0.000 0.257 165 G C 1.986 176.834 174.900 -0.086 0.000 1.010 165 G CA 1.358 46.445 45.100 -0.021 0.000 0.736 165 G HN 2.914 nan 8.290 nan 0.000 0.513 166 G N -1.606 107.092 108.800 -0.169 0.000 2.148 166 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.254 166 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.254 166 G C 0.394 174.974 174.900 -0.534 0.000 0.981 166 G CA 0.941 45.764 45.100 -0.462 0.000 0.670 166 G HN 1.024 nan 8.290 nan 0.000 0.528 167 R N -0.290 120.097 120.500 -0.188 0.000 2.357 167 R HA 0.488 4.826 4.340 -0.002 0.000 0.296 167 R C 1.380 177.681 176.300 0.001 0.000 1.052 167 R CA 0.424 56.494 56.100 -0.050 0.000 0.988 167 R CB 0.990 31.331 30.300 0.068 0.000 1.025 167 R HN 1.221 nan 8.270 nan 0.000 0.469 168 G N 2.591 111.398 108.800 0.011 0.000 2.176 168 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.252 168 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.252 168 G C 0.044 174.943 174.900 -0.000 0.000 1.024 168 G CA 0.084 45.198 45.100 0.022 0.000 0.755 168 G HN 0.451 nan 8.290 nan 0.000 0.507 169 M N -0.637 118.948 119.600 -0.026 0.000 2.528 169 M HA 0.700 5.179 4.480 -0.002 0.000 0.318 169 M C 0.631 176.908 176.300 -0.039 0.000 1.195 169 M CA -0.560 54.711 55.300 -0.048 0.000 1.000 169 M CB 1.553 34.114 32.600 -0.066 0.000 1.615 169 M HN 0.313 nan 8.290 nan 0.000 0.469 170 R N 0.217 120.680 120.500 -0.061 0.000 2.621 170 R HA 0.716 5.054 4.340 -0.002 0.000 0.284 170 R C -1.641 174.588 176.300 -0.118 0.000 0.998 170 R CA -0.986 55.069 56.100 -0.075 0.000 0.895 170 R CB 1.133 31.399 30.300 -0.056 0.000 1.195 170 R HN 0.413 nan 8.270 nan 0.000 0.450 171 V N 2.672 122.471 119.914 -0.191 0.000 2.546 171 V HA 0.282 4.401 4.120 -0.002 0.000 0.284 171 V C -0.031 175.955 176.094 -0.179 0.000 1.050 171 V CA -0.523 61.587 62.300 -0.316 0.000 0.981 171 V CB 1.566 33.020 31.823 -0.615 0.000 0.990 171 V HN 0.520 nan 8.190 nan 0.000 0.474 172 V N 6.188 126.043 119.914 -0.099 0.000 2.487 172 V HA 0.457 4.575 4.120 -0.002 0.000 0.298 172 V C 0.623 176.722 176.094 0.008 0.000 1.028 172 V CA -0.611 61.676 62.300 -0.021 0.000 0.860 172 V CB 1.597 33.474 31.823 0.091 0.000 0.991 172 V HN 0.833 nan 8.190 nan 0.000 0.427 173 R N 2.519 122.938 120.500 -0.135 0.000 2.365 173 R HA 0.466 4.804 4.340 -0.002 0.000 0.223 173 R C 0.690 176.664 176.300 -0.543 0.000 0.899 173 R CA 0.436 56.431 56.100 -0.176 0.000 1.059 173 R CB 1.268 31.498 30.300 -0.116 0.000 1.086 173 R HN 0.821 nan 8.270 nan 0.000 0.522 174 G N -0.571 107.740 108.800 -0.815 0.000 2.576 174 G HA2 0.058 4.017 3.960 -0.002 0.000 0.290 174 G HA3 0.058 4.017 3.960 -0.002 0.000 0.290 174 G C -0.809 173.651 174.900 -0.734 0.000 1.442 174 G CA -0.600 43.837 45.100 -1.105 0.000 0.792 174 G HN -0.214 nan 8.290 nan 0.000 0.491 175 D N 0.232 120.374 120.400 -0.429 0.000 2.158 175 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 175 D C 2.664 178.929 176.300 -0.058 0.000 0.995 175 D CA 1.789 55.758 54.000 -0.052 0.000 0.846 175 D CB -0.153 40.667 40.800 0.033 0.000 0.941 175 D HN 0.527 nan 8.370 nan 0.000 0.456 176 A N 0.382 123.141 122.820 -0.101 0.000 2.024 176 A HA -0.182 4.136 4.320 -0.002 0.000 0.220 176 A C 1.764 179.314 177.584 -0.057 0.000 1.164 176 A CA 1.452 53.449 52.037 -0.066 0.000 0.643 176 A CB -0.216 18.741 19.000 -0.072 0.000 0.806 176 A HN 0.123 nan 8.150 nan 0.000 0.451 177 E N -1.342 118.813 120.200 -0.076 0.000 2.481 177 E HA 0.181 4.529 4.350 -0.002 0.000 0.198 177 E C 1.419 178.006 176.600 -0.022 0.000 1.027 177 E CA -0.217 56.151 56.400 -0.054 0.000 0.900 177 E CB 0.101 29.756 29.700 -0.075 0.000 0.993 177 E HN 0.428 nan 8.360 nan 0.000 0.482 178 L N 0.941 122.166 121.223 0.004 0.000 2.017 178 L HA -0.077 4.261 4.340 -0.002 0.000 0.208 178 L C 2.053 178.941 176.870 0.031 0.000 1.073 178 L CA 2.057 56.928 54.840 0.052 0.000 0.745 178 L CB -0.758 41.372 42.059 0.118 0.000 0.894 178 L HN 0.155 nan 8.230 nan 0.000 0.432 179 A N -1.162 121.672 122.820 0.022 0.000 1.877 179 A HA -0.305 4.014 4.320 -0.002 0.000 0.216 179 A C 2.332 179.921 177.584 0.008 0.000 1.186 179 A CA 1.967 54.014 52.037 0.016 0.000 0.620 179 A CB -0.790 18.218 19.000 0.013 0.000 0.822 179 A HN 0.635 nan 8.150 nan 0.000 0.443 180 Q N -0.432 119.368 119.800 -0.000 0.000 2.119 180 Q HA -0.122 4.217 4.340 -0.002 0.000 0.201 180 Q C 2.222 178.217 176.000 -0.008 0.000 0.972 180 Q CA 1.652 57.451 55.803 -0.006 0.000 0.847 180 Q CB -0.105 28.626 28.738 -0.012 0.000 0.903 180 Q HN 0.622 nan 8.270 nan 0.000 0.433 181 S N 0.382 116.077 115.700 -0.009 0.000 2.368 181 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 181 S C 1.810 176.405 174.600 -0.009 0.000 1.030 181 S CA 1.090 59.281 58.200 -0.014 0.000 0.999 181 S CB -0.178 63.013 63.200 -0.017 0.000 0.844 181 S HN 0.368 nan 8.310 nan 0.000 0.459 182 I N 0.954 121.524 120.570 0.001 0.000 2.142 182 I HA -0.180 3.989 4.170 -0.002 0.000 0.240 182 I C 2.718 178.838 176.117 0.006 0.000 1.078 182 I CA 1.194 62.497 61.300 0.005 0.000 1.343 182 I CB -0.475 37.534 38.000 0.015 0.000 1.046 182 I HN 0.299 nan 8.210 nan 0.000 0.405 183 S N 0.784 116.488 115.700 0.006 0.000 2.359 183 S HA -0.235 4.234 4.470 -0.002 0.000 0.224 183 S C 2.159 176.759 174.600 0.001 0.000 1.035 183 S CA 1.637 59.840 58.200 0.005 0.000 1.018 183 S CB -0.200 63.002 63.200 0.003 0.000 0.876 183 S HN 0.276 nan 8.310 nan 0.000 0.448 184 M N 0.402 119.999 119.600 -0.004 0.000 2.132 184 M HA -0.080 4.399 4.480 -0.002 0.000 0.263 184 M C 2.345 178.640 176.300 -0.008 0.000 1.065 184 M CA 1.733 57.028 55.300 -0.009 0.000 1.122 184 M CB -0.909 31.683 32.600 -0.013 0.000 1.365 184 M HN 0.354 nan 8.290 nan 0.000 0.411 185 T N -0.184 114.366 114.554 -0.006 0.000 2.746 185 T HA -0.145 4.203 4.350 -0.002 0.000 0.267 185 T C 1.833 176.543 174.700 0.017 0.000 1.039 185 T CA 1.170 63.270 62.100 -0.000 0.000 1.142 185 T CB -0.306 68.555 68.868 -0.011 0.000 0.866 185 T HN 0.353 nan 8.240 nan 0.000 0.444 186 R N 0.712 121.224 120.500 0.019 0.000 2.083 186 R HA -0.102 4.237 4.340 -0.002 0.000 0.237 186 R C 2.685 178.998 176.300 0.021 0.000 1.137 186 R CA 1.580 57.699 56.100 0.032 0.000 0.951 186 R CB -0.477 29.839 30.300 0.027 0.000 0.851 186 R HN 0.401 nan 8.270 nan 0.000 0.434 187 A N 0.716 123.539 122.820 0.004 0.000 1.902 187 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 187 A C 1.886 179.452 177.584 -0.030 0.000 1.181 187 A CA 1.571 53.603 52.037 -0.008 0.000 0.623 187 A CB -0.373 18.620 19.000 -0.011 0.000 0.818 187 A HN 0.450 nan 8.150 nan 0.000 0.443 188 E N -0.280 119.898 120.200 -0.037 0.000 2.106 188 E HA -0.051 4.298 4.350 -0.002 0.000 0.192 188 E C 2.271 178.783 176.600 -0.145 0.000 0.984 188 E CA 0.864 57.216 56.400 -0.080 0.000 0.806 188 E CB -0.258 29.406 29.700 -0.060 0.000 0.750 188 E HN 0.619 nan 8.360 nan 0.000 0.458 189 A N 1.593 124.380 122.820 -0.055 0.000 1.898 189 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 189 A C 2.052 179.622 177.584 -0.022 0.000 1.181 189 A CA 1.474 53.516 52.037 0.008 0.000 0.620 189 A CB -0.323 18.816 19.000 0.232 0.000 0.819 189 A HN 0.049 nan 8.150 nan 0.000 0.442 190 K N -0.325 120.076 120.400 0.002 0.000 2.057 190 K HA -0.096 4.222 4.320 -0.002 0.000 0.207 190 K C 2.119 178.692 176.600 -0.044 0.000 1.049 190 K CA 1.231 57.524 56.287 0.009 0.000 0.931 190 K CB -0.297 32.210 32.500 0.013 0.000 0.714 190 K HN 0.374 nan 8.250 nan 0.000 0.440 191 A N 0.533 123.299 122.820 -0.091 0.000 1.969 191 A HA -0.019 4.299 4.320 -0.002 0.000 0.218 191 A C 2.147 179.627 177.584 -0.173 0.000 1.169 191 A CA 1.679 53.654 52.037 -0.104 0.000 0.635 191 A CB -0.416 18.528 19.000 -0.093 0.000 0.810 191 A HN 0.464 nan 8.150 nan 0.000 0.445 192 A N -1.649 120.957 122.820 -0.357 0.000 1.943 192 A HA 0.366 4.685 4.320 -0.002 0.000 0.213 192 A C 1.514 178.811 177.584 -0.480 0.000 1.181 192 A CA 0.992 52.682 52.037 -0.578 0.000 0.653 192 A CB -0.228 18.119 19.000 -1.087 0.000 0.833 192 A HN 0.516 nan 8.150 nan 0.000 0.451 193 F N -1.354 118.610 119.950 0.023 0.000 2.746 193 F HA 0.241 4.768 4.527 0.000 0.000 0.320 193 F C 1.064 176.879 175.800 0.025 0.000 1.097 193 F CA 0.266 58.282 58.000 0.026 0.000 1.195 193 F CB 0.374 39.391 39.000 0.029 0.000 1.056 193 F HN -0.018 nan 8.300 nan 0.000 0.562 194 S N 1.924 117.700 115.700 0.126 0.000 3.521 194 S HA -0.268 4.201 4.470 -0.002 0.000 0.362 194 S C -0.352 174.321 174.600 0.122 0.000 1.044 194 S CA 0.861 59.118 58.200 0.095 0.000 1.091 194 S CB -1.479 61.765 63.200 0.073 0.000 0.908 194 S HN 0.579 nan 8.310 nan 0.000 0.473 195 N N 1.084 119.888 118.700 0.173 0.000 2.571 195 N HA 0.290 5.028 4.740 -0.002 0.000 0.286 195 N C -0.463 175.144 175.510 0.163 0.000 1.138 195 N CA -0.568 52.574 53.050 0.153 0.000 0.859 195 N CB 1.236 39.815 38.487 0.154 0.000 1.414 195 N HN 0.136 nan 8.380 nan 0.000 0.529 196 D N 2.819 123.284 120.400 0.107 0.000 2.325 196 D HA 0.040 4.678 4.640 -0.002 0.000 0.225 196 D C 0.482 176.838 176.300 0.094 0.000 1.096 196 D CA -0.156 53.901 54.000 0.094 0.000 0.844 196 D CB -0.170 40.667 40.800 0.061 0.000 0.925 196 D HN 0.507 nan 8.370 nan 0.000 0.513 197 M N 1.748 121.409 119.600 0.102 0.000 2.219 197 M HA 0.213 4.692 4.480 -0.002 0.000 0.353 197 M C -0.602 175.780 176.300 0.137 0.000 1.304 197 M CA -0.275 55.086 55.300 0.102 0.000 1.115 197 M CB 0.863 33.516 32.600 0.088 0.000 1.664 197 M HN -0.016 nan 8.290 nan 0.000 0.459 198 V N 3.600 123.595 119.914 0.134 0.000 3.040 198 V HA 0.811 4.929 4.120 -0.002 0.000 0.312 198 V C -1.430 174.793 176.094 0.214 0.000 1.115 198 V CA -0.790 61.595 62.300 0.141 0.000 0.998 198 V CB 1.665 33.518 31.823 0.050 0.000 1.042 198 V HN 0.944 nan 8.190 nan 0.000 0.433 199 Y N 0.898 121.214 120.300 0.026 0.000 2.669 199 Y HA 0.879 5.428 4.550 -0.002 0.000 0.335 199 Y C -0.691 175.223 175.900 0.024 0.000 1.116 199 Y CA -1.831 56.283 58.100 0.024 0.000 1.081 199 Y CB 2.100 40.574 38.460 0.024 0.000 1.297 199 Y HN 0.910 nan 8.280 nan 0.000 0.484 200 M N 1.375 121.042 119.600 0.111 0.000 2.464 200 M HA 0.522 5.000 4.480 -0.002 0.000 0.308 200 M C -1.878 174.474 176.300 0.087 0.000 1.127 200 M CA -0.206 55.102 55.300 0.013 0.000 0.913 200 M CB 2.407 35.020 32.600 0.022 0.000 1.689 200 M HN 0.961 nan 8.290 nan 0.000 0.445 201 E N 1.841 122.062 120.200 0.035 0.000 2.369 201 E HA 0.343 4.691 4.350 -0.002 0.000 0.270 201 E C -1.593 175.034 176.600 0.045 0.000 0.909 201 E CA -1.092 55.350 56.400 0.071 0.000 0.775 201 E CB 2.385 32.140 29.700 0.093 0.000 1.270 201 E HN 0.455 nan 8.360 nan 0.000 0.445 202 K N 1.425 121.839 120.400 0.023 0.000 2.489 202 K HA -0.042 4.276 4.320 -0.002 0.000 0.278 202 K C -1.337 175.293 176.600 0.050 0.000 1.000 202 K CA 0.260 56.553 56.287 0.010 0.000 1.012 202 K CB 0.059 32.526 32.500 -0.055 0.000 0.903 202 K HN 0.398 nan 8.250 nan 0.000 0.485 203 Y N 5.915 126.196 120.300 -0.031 0.000 2.404 203 Y HA 0.267 4.816 4.550 -0.002 0.000 0.344 203 Y C -0.741 175.144 175.900 -0.025 0.000 0.995 203 Y CA -0.721 57.370 58.100 -0.014 0.000 1.201 203 Y CB 0.334 38.806 38.460 0.019 0.000 1.151 203 Y HN 0.465 nan 8.280 nan 0.000 0.517 204 L N 6.916 127.809 121.223 -0.550 0.000 2.319 204 L HA 0.189 4.528 4.340 -0.002 0.000 0.280 204 L C 1.197 177.637 176.870 -0.716 0.000 1.099 204 L CA -0.392 54.150 54.840 -0.497 0.000 0.828 204 L CB 1.008 42.867 42.059 -0.332 0.000 1.150 204 L HN 0.669 nan 8.230 nan 0.000 0.442 205 E N 2.358 122.317 120.200 -0.401 0.000 2.047 205 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 205 E C 0.157 176.742 176.600 -0.025 0.000 0.987 205 E CA 1.373 57.638 56.400 -0.225 0.000 0.799 205 E CB 0.111 29.779 29.700 -0.055 0.000 0.752 205 E HN 0.648 nan 8.360 nan 0.000 0.449 206 N N 0.645 119.343 118.700 -0.003 0.000 2.664 206 N HA 0.141 4.880 4.740 -0.002 0.000 0.287 206 N C -2.709 172.827 175.510 0.042 0.000 1.869 206 N CA -0.663 52.453 53.050 0.110 0.000 0.832 206 N CB 1.799 40.348 38.487 0.103 0.000 1.293 206 N HN 0.036 nan 8.380 nan 0.000 0.498 207 P HA 0.266 nan 4.420 nan 0.000 0.278 207 P C -0.547 176.792 177.300 0.066 0.000 1.258 207 P CA -0.326 62.785 63.100 0.019 0.000 0.811 207 P CB 1.506 33.210 31.700 0.006 0.000 1.063 208 R N -0.494 120.088 120.500 0.136 0.000 2.598 208 R HA 0.371 4.710 4.340 -0.002 0.000 0.279 208 R C 0.117 176.555 176.300 0.229 0.000 0.984 208 R CA -0.650 55.562 56.100 0.186 0.000 0.999 208 R CB 0.549 30.990 30.300 0.235 0.000 1.114 208 R HN 0.612 nan 8.270 nan 0.000 0.493 209 H N 1.274 120.423 119.070 0.132 0.000 2.705 209 H HA 0.334 4.889 4.556 -0.002 0.000 0.291 209 H C -1.177 174.254 175.328 0.171 0.000 1.085 209 H CA -0.461 55.676 56.048 0.148 0.000 1.357 209 H CB 0.569 30.390 29.762 0.099 0.000 1.419 209 H HN 0.109 nan 8.280 nan 0.000 0.462 210 V N 6.690 126.710 119.914 0.176 0.000 2.483 210 V HA 0.228 4.346 4.120 -0.002 0.000 0.297 210 V C -0.508 175.752 176.094 0.277 0.000 1.027 210 V CA -0.787 61.662 62.300 0.249 0.000 0.855 210 V CB 1.417 33.368 31.823 0.214 0.000 0.995 210 V HN 0.905 nan 8.190 nan 0.000 0.424 211 E N 5.392 125.760 120.200 0.280 0.000 2.256 211 E HA 0.677 5.025 4.350 -0.002 0.000 0.267 211 E C -1.532 175.226 176.600 0.263 0.000 0.892 211 E CA -0.982 55.599 56.400 0.302 0.000 0.775 211 E CB 2.660 32.533 29.700 0.289 0.000 1.207 211 E HN 0.360 nan 8.360 nan 0.000 0.420 212 I N 2.210 122.966 120.570 0.311 0.000 2.354 212 I HA 0.166 4.335 4.170 -0.002 0.000 0.292 212 I C -0.086 176.175 176.117 0.240 0.000 0.989 212 I CA -0.719 60.707 61.300 0.210 0.000 1.188 212 I CB 1.156 39.230 38.000 0.124 0.000 1.342 212 I HN 0.706 nan 8.210 nan 0.000 0.457 213 Q N 6.000 125.912 119.800 0.185 0.000 2.286 213 Q HA 0.492 4.831 4.340 -0.002 0.000 0.257 213 Q C -0.834 175.274 176.000 0.179 0.000 0.941 213 Q CA -0.252 55.658 55.803 0.179 0.000 0.912 213 Q CB 1.215 30.037 28.738 0.141 0.000 1.192 213 Q HN 0.539 nan 8.270 nan 0.000 0.410 214 V N 1.898 121.928 119.914 0.193 0.000 2.960 214 V HA 0.773 4.892 4.120 -0.002 0.000 0.315 214 V C -0.950 175.242 176.094 0.164 0.000 1.087 214 V CA -1.029 61.375 62.300 0.174 0.000 0.982 214 V CB 1.919 33.864 31.823 0.202 0.000 1.039 214 V HN 0.749 nan 8.190 nan 0.000 0.437 215 L N 2.168 123.477 121.223 0.143 0.000 2.431 215 L HA 0.932 5.271 4.340 -0.002 0.000 0.266 215 L C -0.262 176.697 176.870 0.149 0.000 0.978 215 L CA -0.680 54.245 54.840 0.143 0.000 0.822 215 L CB 2.156 44.262 42.059 0.078 0.000 1.310 215 L HN 1.074 nan 8.230 nan 0.000 0.409 216 A N 1.478 124.406 122.820 0.180 0.000 2.422 216 A HA 0.730 5.049 4.320 -0.002 0.000 0.302 216 A C -1.405 176.222 177.584 0.071 0.000 1.041 216 A CA -0.626 51.498 52.037 0.144 0.000 0.708 216 A CB 1.524 20.668 19.000 0.240 0.000 1.257 216 A HN 0.726 nan 8.150 nan 0.000 0.414 217 D N 0.669 121.093 120.400 0.040 0.000 2.549 217 D HA 0.507 5.146 4.640 -0.002 0.000 0.270 217 D C 0.979 177.281 176.300 0.003 0.000 1.181 217 D CA 0.076 54.083 54.000 0.011 0.000 1.070 217 D CB 0.641 41.445 40.800 0.006 0.000 1.154 217 D HN 0.426 nan 8.370 nan 0.000 0.602 218 G N -1.534 107.260 108.800 -0.009 0.000 3.088 218 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.212 218 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.212 218 G C 0.704 175.600 174.900 -0.007 0.000 1.173 218 G CA -0.014 45.079 45.100 -0.012 0.000 0.779 218 G HN 0.297 nan 8.290 nan 0.000 0.540 219 Q N -0.713 119.086 119.800 -0.002 0.000 2.282 219 Q HA 0.349 4.688 4.340 -0.002 0.000 0.206 219 Q C 1.684 177.685 176.000 0.003 0.000 0.878 219 Q CA 0.612 56.414 55.803 -0.002 0.000 0.944 219 Q CB 0.797 29.533 28.738 -0.003 0.000 1.100 219 Q HN 0.388 nan 8.270 nan 0.000 0.509 220 G N 0.071 108.876 108.800 0.008 0.000 2.175 220 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.244 220 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.244 220 G C -0.119 174.792 174.900 0.018 0.000 0.982 220 G CA -0.238 44.871 45.100 0.014 0.000 0.641 220 G HN 0.274 nan 8.290 nan 0.000 0.527 221 N N 1.094 119.804 118.700 0.016 0.000 2.530 221 N HA 0.602 5.340 4.740 -0.002 0.000 0.273 221 N C 0.062 175.592 175.510 0.034 0.000 1.173 221 N CA 0.926 53.985 53.050 0.016 0.000 0.967 221 N CB 1.619 40.109 38.487 0.005 0.000 1.109 221 N HN 1.052 nan 8.380 nan 0.000 0.453 222 A N 1.976 124.817 122.820 0.034 0.000 2.429 222 A HA 0.610 4.928 4.320 -0.002 0.000 0.289 222 A C -0.434 177.175 177.584 0.041 0.000 1.043 222 A CA -0.788 51.285 52.037 0.059 0.000 0.722 222 A CB 0.743 19.791 19.000 0.078 0.000 1.243 222 A HN 0.684 nan 8.150 nan 0.000 0.415 223 I N -0.424 120.168 120.570 0.037 0.000 2.892 223 I HA 0.905 5.073 4.170 -0.002 0.000 0.306 223 I C -0.929 175.213 176.117 0.042 0.000 1.078 223 I CA -1.272 60.019 61.300 -0.015 0.000 1.032 223 I CB 2.170 40.111 38.000 -0.100 0.000 1.229 223 I HN 0.729 nan 8.210 nan 0.000 0.435 224 Y N 2.582 122.849 120.300 -0.055 0.000 2.409 224 Y HA 0.794 5.342 4.550 -0.002 0.000 0.339 224 Y C -1.223 174.652 175.900 -0.042 0.000 1.033 224 Y CA -1.562 56.504 58.100 -0.056 0.000 1.094 224 Y CB 1.416 39.809 38.460 -0.111 0.000 1.210 224 Y HN 0.473 nan 8.280 nan 0.000 0.456 225 L N 4.764 126.023 121.223 0.060 0.000 2.825 225 L HA 0.684 5.023 4.340 -0.002 0.000 0.236 225 L C 0.597 177.514 176.870 0.079 0.000 1.301 225 L CA 0.279 55.120 54.840 0.000 0.000 0.977 225 L CB -0.149 41.917 42.059 0.012 0.000 1.300 225 L HN 1.151 nan 8.230 nan 0.000 0.486 226 A N 0.541 123.457 122.820 0.160 0.000 6.082 226 A HA -0.126 4.193 4.320 -0.002 0.000 0.269 226 A C 0.326 177.971 177.584 0.101 0.000 2.078 226 A CA 1.229 53.351 52.037 0.142 0.000 0.711 226 A CB -0.633 18.411 19.000 0.073 0.000 1.114 226 A HN 0.609 nan 8.150 nan 0.000 0.371 227 E N 0.404 120.641 120.200 0.061 0.000 2.410 227 E HA 0.806 5.155 4.350 -0.002 0.000 0.269 227 E C -0.699 175.938 176.600 0.063 0.000 0.937 227 E CA -0.904 55.535 56.400 0.064 0.000 0.793 227 E CB 1.369 31.089 29.700 0.034 0.000 1.314 227 E HN 0.798 nan 8.360 nan 0.000 0.447 228 R N 0.518 121.078 120.500 0.099 0.000 2.628 228 R HA 0.341 4.679 4.340 -0.002 0.000 0.288 228 R C -1.040 175.345 176.300 0.142 0.000 0.980 228 R CA -0.845 55.312 56.100 0.095 0.000 0.891 228 R CB 1.700 32.063 30.300 0.105 0.000 1.188 228 R HN 0.532 nan 8.270 nan 0.000 0.450 229 D N 1.826 122.297 120.400 0.119 0.000 2.249 229 D HA 0.184 4.823 4.640 -0.002 0.000 0.246 229 D C -0.420 175.969 176.300 0.148 0.000 1.114 229 D CA -0.274 53.820 54.000 0.157 0.000 0.854 229 D CB 1.230 42.105 40.800 0.124 0.000 1.132 229 D HN 0.574 nan 8.370 nan 0.000 0.461 230 C N 2.946 122.343 119.300 0.161 0.000 2.778 230 C HA 0.206 4.664 4.460 -0.002 0.000 0.252 230 C C 1.824 176.799 174.990 -0.025 0.000 1.693 230 C CA -0.513 58.502 59.018 -0.005 0.000 1.724 230 C CB -1.085 26.525 27.740 -0.217 0.000 3.153 230 C HN 0.526 nan 8.230 nan 0.000 0.493 231 S N 0.974 116.731 115.700 0.096 0.000 2.453 231 S HA -0.019 4.450 4.470 -0.002 0.000 0.231 231 S C 0.870 175.509 174.600 0.066 0.000 1.005 231 S CA 0.721 58.983 58.200 0.103 0.000 0.949 231 S CB -0.165 63.118 63.200 0.139 0.000 0.774 231 S HN 0.641 nan 8.310 nan 0.000 0.510 232 M N 3.008 122.648 119.600 0.068 0.000 2.341 232 M HA 0.198 4.677 4.480 -0.002 0.000 0.336 232 M C -0.500 175.796 176.300 -0.008 0.000 1.489 232 M CA 0.471 55.805 55.300 0.057 0.000 1.278 232 M CB -0.460 32.169 32.600 0.048 0.000 1.657 232 M HN 0.109 nan 8.290 nan 0.000 0.455 233 Q N 2.911 122.696 119.800 -0.025 0.000 2.456 233 Q HA 0.620 4.959 4.340 -0.002 0.000 0.283 233 Q C -1.075 174.858 176.000 -0.111 0.000 1.084 233 Q CA -1.062 54.699 55.803 -0.071 0.000 0.801 233 Q CB 2.994 31.687 28.738 -0.075 0.000 1.434 233 Q HN 0.606 nan 8.270 nan 0.000 0.419 234 R N 1.098 121.511 120.500 -0.146 0.000 2.502 234 R HA 0.340 4.678 4.340 -0.002 0.000 0.300 234 R C -0.786 175.394 176.300 -0.200 0.000 0.984 234 R CA -0.345 55.626 56.100 -0.214 0.000 0.882 234 R CB 0.844 30.955 30.300 -0.315 0.000 1.180 234 R HN 0.683 nan 8.270 nan 0.000 0.444 235 R N 4.597 124.953 120.500 -0.240 0.000 3.322 235 R HA -0.213 4.126 4.340 -0.002 0.000 0.253 235 R C -0.568 175.656 176.300 -0.125 0.000 0.987 235 R CA 1.118 57.088 56.100 -0.217 0.000 0.666 235 R CB -1.877 28.360 30.300 -0.105 0.000 1.072 235 R HN 0.984 nan 8.270 nan 0.000 0.447 236 H N -3.843 115.208 119.070 -0.031 0.000 3.395 236 H HA -0.189 4.365 4.556 -0.003 0.000 0.222 236 H C 0.287 175.586 175.328 -0.049 0.000 1.099 236 H CA 1.739 57.772 56.048 -0.026 0.000 1.182 236 H CB -0.858 28.904 29.762 0.001 0.000 1.188 236 H HN 0.541 nan 8.280 nan 0.000 0.317 237 Q N 1.616 121.416 119.800 -0.000 0.000 2.278 237 Q HA 0.355 4.693 4.340 -0.002 0.000 0.257 237 Q C -0.215 175.746 176.000 -0.065 0.000 0.928 237 Q CA -0.432 55.352 55.803 -0.031 0.000 0.932 237 Q CB 0.914 29.630 28.738 -0.038 0.000 1.221 237 Q HN 0.185 nan 8.270 nan 0.000 0.434 238 K N 1.811 122.162 120.400 -0.082 0.000 2.382 238 K HA 0.109 4.428 4.320 -0.002 0.000 0.275 238 K C -0.043 176.516 176.600 -0.068 0.000 1.009 238 K CA -0.194 56.037 56.287 -0.094 0.000 0.970 238 K CB 0.970 33.394 32.500 -0.127 0.000 0.934 238 K HN 0.425 nan 8.250 nan 0.000 0.479 239 V N 1.642 121.523 119.914 -0.055 0.000 3.090 239 V HA 0.046 4.164 4.120 -0.002 0.000 0.237 239 V C -0.008 176.066 176.094 -0.033 0.000 1.209 239 V CA 0.132 62.409 62.300 -0.039 0.000 1.209 239 V CB 1.158 32.956 31.823 -0.041 0.000 0.971 239 V HN 0.451 nan 8.190 nan 0.000 0.477 240 V N 1.042 120.935 119.914 -0.034 0.000 2.656 240 V HA 0.635 4.754 4.120 -0.002 0.000 0.307 240 V C -1.151 174.955 176.094 0.021 0.000 1.051 240 V CA -0.570 61.720 62.300 -0.018 0.000 0.893 240 V CB 2.079 33.859 31.823 -0.072 0.000 0.999 240 V HN 0.460 nan 8.190 nan 0.000 0.426 241 E N 2.311 122.535 120.200 0.041 0.000 2.343 241 E HA 0.758 5.106 4.350 -0.002 0.000 0.270 241 E C -1.060 175.597 176.600 0.096 0.000 0.895 241 E CA -0.870 55.565 56.400 0.058 0.000 0.767 241 E CB 2.543 32.255 29.700 0.019 0.000 1.248 241 E HN 0.874 nan 8.360 nan 0.000 0.440 242 E N 0.009 120.268 120.200 0.098 0.000 2.413 242 E HA 0.855 5.203 4.350 -0.002 0.000 0.277 242 E C -1.582 175.002 176.600 -0.027 0.000 0.958 242 E CA -1.492 54.953 56.400 0.074 0.000 0.779 242 E CB 1.862 31.684 29.700 0.203 0.000 1.278 242 E HN 0.461 nan 8.360 nan 0.000 0.456 243 A N 1.785 124.485 122.820 -0.200 0.000 2.488 243 A HA 0.672 4.991 4.320 -0.002 0.000 0.298 243 A C -2.789 174.446 177.584 -0.581 0.000 1.044 243 A CA -1.517 50.376 52.037 -0.241 0.000 0.693 243 A CB 1.578 20.525 19.000 -0.089 0.000 1.272 243 A HN 0.523 nan 8.150 nan 0.000 0.402 244 P HA 0.376 nan 4.420 nan 0.000 0.275 244 P C -0.039 177.215 177.300 -0.077 0.000 1.270 244 P CA -0.055 62.961 63.100 -0.140 0.000 0.791 244 P CB 0.649 32.326 31.700 -0.038 0.000 1.089 245 A N 0.665 123.479 122.820 -0.010 0.000 2.362 245 A HA 0.460 4.779 4.320 -0.002 0.000 0.276 245 A C -2.164 175.431 177.584 0.018 0.000 1.153 245 A CA -1.545 50.500 52.037 0.012 0.000 0.813 245 A CB -1.254 17.726 19.000 -0.033 0.000 1.081 245 A HN 0.345 nan 8.150 nan 0.000 0.507 246 P HA 0.215 nan 4.420 nan 0.000 0.264 246 P C 1.161 178.446 177.300 -0.026 0.000 1.183 246 P CA 1.925 65.026 63.100 0.002 0.000 0.763 246 P CB 0.671 32.342 31.700 -0.048 0.000 0.807 247 G N 2.740 111.522 108.800 -0.029 0.000 2.225 247 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.254 247 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.254 247 G C 0.179 175.067 174.900 -0.020 0.000 0.988 247 G CA -0.464 44.628 45.100 -0.012 0.000 0.625 247 G HN 0.483 nan 8.290 nan 0.000 0.527 248 I N 3.467 123.997 120.570 -0.066 0.000 2.436 248 I HA 0.267 4.436 4.170 -0.002 0.000 0.289 248 I C 1.500 177.610 176.117 -0.012 0.000 1.083 248 I CA 0.371 61.625 61.300 -0.076 0.000 1.372 248 I CB -0.163 37.771 38.000 -0.110 0.000 1.408 248 I HN 0.374 nan 8.210 nan 0.000 0.516 249 T N 4.872 119.432 114.554 0.009 0.000 2.868 249 T HA 0.262 4.611 4.350 -0.002 0.000 0.292 249 T C -1.656 173.061 174.700 0.029 0.000 1.028 249 T CA -1.492 60.620 62.100 0.019 0.000 1.059 249 T CB 1.004 69.884 68.868 0.021 0.000 0.991 249 T HN 0.306 nan 8.240 nan 0.000 0.531 250 P HA -0.115 nan 4.420 nan 0.000 0.217 250 P C 1.122 178.452 177.300 0.051 0.000 1.148 250 P CA 1.169 64.298 63.100 0.048 0.000 0.828 250 P CB 0.042 31.770 31.700 0.047 0.000 0.783 251 E N -0.707 119.518 120.200 0.043 0.000 2.047 251 E HA -0.094 4.254 4.350 -0.002 0.000 0.191 251 E C 2.079 178.715 176.600 0.060 0.000 0.987 251 E CA 0.821 57.250 56.400 0.048 0.000 0.799 251 E CB -1.114 28.606 29.700 0.033 0.000 0.752 251 E HN 0.183 nan 8.360 nan 0.000 0.449 252 L N 0.586 121.842 121.223 0.055 0.000 2.046 252 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 252 L C 2.716 179.617 176.870 0.051 0.000 1.077 252 L CA 1.350 56.247 54.840 0.094 0.000 0.747 252 L CB -0.276 41.866 42.059 0.139 0.000 0.896 252 L HN 0.101 nan 8.230 nan 0.000 0.432 253 R N 0.207 120.715 120.500 0.012 0.000 2.083 253 R HA -0.251 4.087 4.340 -0.002 0.000 0.237 253 R C 2.446 178.659 176.300 -0.145 0.000 1.137 253 R CA 1.975 58.042 56.100 -0.056 0.000 0.951 253 R CB -0.201 30.118 30.300 0.032 0.000 0.851 253 R HN 0.180 nan 8.270 nan 0.000 0.434 254 R N -0.859 119.618 120.500 -0.038 0.000 2.073 254 R HA -0.210 4.128 4.340 -0.002 0.000 0.234 254 R C 2.223 178.407 176.300 -0.192 0.000 1.134 254 R CA 1.908 57.972 56.100 -0.060 0.000 0.952 254 R CB -0.607 29.725 30.300 0.053 0.000 0.850 254 R HN 0.352 nan 8.270 nan 0.000 0.433 255 Y N 0.487 120.662 120.300 -0.209 0.000 2.053 255 Y HA -0.293 4.255 4.550 -0.002 0.000 0.277 255 Y C 2.016 177.697 175.900 -0.365 0.000 1.159 255 Y CA 2.157 60.126 58.100 -0.219 0.000 1.125 255 Y CB -0.282 38.099 38.460 -0.132 0.000 0.969 255 Y HN 0.160 nan 8.280 nan 0.000 0.492 256 I N 0.334 120.712 120.570 -0.320 0.000 2.406 256 I HA -0.016 4.153 4.170 -0.002 0.000 0.249 256 I C 2.468 178.127 176.117 -0.765 0.000 1.122 256 I CA 1.613 62.520 61.300 -0.654 0.000 1.431 256 I CB -1.020 36.237 38.000 -1.238 0.000 1.087 256 I HN 0.315 nan 8.210 nan 0.000 0.424 257 G N -0.217 108.032 108.800 -0.918 0.000 2.446 257 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 257 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 257 G C 1.559 175.739 174.900 -1.201 0.000 1.168 257 G CA 0.910 45.124 45.100 -1.477 0.000 0.771 257 G HN 0.475 nan 8.290 nan 0.000 0.551 258 E N 0.033 119.696 120.200 -0.894 0.000 2.085 258 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 258 E C 2.759 179.132 176.600 -0.379 0.000 0.994 258 E CA 0.688 56.839 56.400 -0.416 0.000 0.801 258 E CB -0.095 29.436 29.700 -0.281 0.000 0.743 258 E HN 0.317 nan 8.360 nan 0.000 0.453 259 R N -0.051 120.163 120.500 -0.477 0.000 2.096 259 R HA -0.093 4.245 4.340 -0.002 0.000 0.235 259 R C 2.439 178.493 176.300 -0.409 0.000 1.127 259 R CA 1.292 57.151 56.100 -0.403 0.000 0.968 259 R CB -0.289 29.755 30.300 -0.426 0.000 0.861 259 R HN 0.236 nan 8.270 nan 0.000 0.440 260 C N -0.353 118.605 119.300 -0.571 0.000 2.446 260 C HA -0.003 4.455 4.460 -0.002 0.000 0.277 260 C C 2.857 177.508 174.990 -0.566 0.000 1.275 260 C CA 0.702 59.163 59.018 -0.929 0.000 1.727 260 C CB -0.872 26.174 27.740 -1.155 0.000 2.010 260 C HN 0.600 nan 8.230 nan 0.000 0.486 261 A N 0.389 123.028 122.820 -0.300 0.000 1.902 261 A HA -0.193 4.125 4.320 -0.002 0.000 0.217 261 A C 2.283 179.823 177.584 -0.072 0.000 1.181 261 A CA 1.765 53.749 52.037 -0.089 0.000 0.623 261 A CB -0.541 18.483 19.000 0.040 0.000 0.818 261 A HN 0.548 nan 8.150 nan 0.000 0.443 262 K N 0.188 120.516 120.400 -0.120 0.000 2.057 262 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 262 K C 2.172 178.737 176.600 -0.058 0.000 1.049 262 K CA 1.493 57.729 56.287 -0.086 0.000 0.931 262 K CB -0.532 31.896 32.500 -0.120 0.000 0.714 262 K HN 0.355 nan 8.250 nan 0.000 0.440 263 A N 0.980 123.750 122.820 -0.084 0.000 1.908 263 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 263 A C 2.684 180.315 177.584 0.078 0.000 1.181 263 A CA 1.864 53.897 52.037 -0.006 0.000 0.627 263 A CB -1.108 17.908 19.000 0.027 0.000 0.818 263 A HN 0.532 nan 8.150 nan 0.000 0.445 264 C N -1.293 118.073 119.300 0.110 0.000 2.413 264 C HA -0.093 4.366 4.460 -0.002 0.000 0.276 264 C C 2.747 177.819 174.990 0.138 0.000 1.248 264 C CA 1.142 60.265 59.018 0.174 0.000 1.742 264 C CB -1.352 26.496 27.740 0.181 0.000 2.017 264 C HN 0.476 nan 8.230 nan 0.000 0.481 265 V N 1.193 121.151 119.914 0.075 0.000 2.295 265 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 265 V C 2.103 178.222 176.094 0.041 0.000 1.049 265 V CA 2.351 64.681 62.300 0.051 0.000 1.024 265 V CB -0.765 31.071 31.823 0.022 0.000 0.648 265 V HN 0.451 nan 8.190 nan 0.000 0.447 266 D N 0.395 120.812 120.400 0.028 0.000 2.123 266 D HA -0.136 4.503 4.640 -0.002 0.000 0.196 266 D C 1.829 178.146 176.300 0.028 0.000 0.992 266 D CA 1.870 55.880 54.000 0.017 0.000 0.833 266 D CB -0.224 40.576 40.800 -0.000 0.000 0.954 266 D HN 0.667 nan 8.370 nan 0.000 0.455 267 I N -3.920 116.683 120.570 0.054 0.000 3.883 267 I HA 0.325 4.494 4.170 -0.002 0.000 0.326 267 I C 1.000 177.163 176.117 0.076 0.000 1.283 267 I CA 0.361 61.697 61.300 0.061 0.000 1.161 267 I CB -0.053 37.991 38.000 0.074 0.000 1.012 267 I HN -0.009 nan 8.210 nan 0.000 0.421 268 G N 1.772 110.620 108.800 0.079 0.000 2.272 268 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.280 268 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.280 268 G C -0.058 174.888 174.900 0.077 0.000 1.067 268 G CA 0.251 45.388 45.100 0.061 0.000 0.902 268 G HN 0.670 nan 8.290 nan 0.000 0.500 269 Y N 0.247 120.563 120.300 0.025 0.000 2.480 269 Y HA 0.498 5.046 4.550 -0.003 0.000 0.338 269 Y C 0.928 176.847 175.900 0.032 0.000 1.220 269 Y CA 0.248 58.368 58.100 0.033 0.000 1.430 269 Y CB 0.576 39.073 38.460 0.063 0.000 1.311 269 Y HN 0.425 nan 8.280 nan 0.000 0.575 270 R N 3.419 123.552 120.500 -0.612 0.000 2.564 270 R HA 0.546 4.884 4.340 -0.002 0.000 0.284 270 R C -0.492 175.555 176.300 -0.423 0.000 1.031 270 R CA 0.193 56.096 56.100 -0.328 0.000 0.904 270 R CB 1.356 31.527 30.300 -0.214 0.000 1.199 270 R HN 1.031 nan 8.270 nan 0.000 0.443 271 G N 1.696 110.433 108.800 -0.106 0.000 2.582 271 G HA2 0.028 3.986 3.960 -0.002 0.000 0.222 271 G HA3 0.028 3.986 3.960 -0.002 0.000 0.222 271 G C -0.871 174.133 174.900 0.173 0.000 1.311 271 G CA -0.434 44.652 45.100 -0.023 0.000 0.915 271 G HN 0.862 nan 8.290 nan 0.000 0.528 272 A N -0.505 122.403 122.820 0.147 0.000 2.407 272 A HA 0.881 5.199 4.320 -0.002 0.000 0.248 272 A C 0.945 178.732 177.584 0.338 0.000 1.082 272 A CA 1.314 53.472 52.037 0.201 0.000 0.785 272 A CB 0.753 19.816 19.000 0.105 0.000 1.020 272 A HN 2.587 nan 8.150 nan 0.000 0.489 273 G N -0.535 108.420 108.800 0.258 0.000 2.677 273 G HA2 0.575 4.534 3.960 -0.002 0.000 0.291 273 G HA3 0.575 4.534 3.960 -0.002 0.000 0.291 273 G C -1.130 173.823 174.900 0.089 0.000 1.435 273 G CA -0.356 44.821 45.100 0.128 0.000 0.826 273 G HN 0.790 nan 8.290 nan 0.000 0.491 274 T N 0.858 115.432 114.554 0.032 0.000 2.840 274 T HA 0.491 4.840 4.350 -0.002 0.000 0.287 274 T C -1.212 173.516 174.700 0.047 0.000 0.991 274 T CA -0.188 61.983 62.100 0.118 0.000 0.964 274 T CB 0.927 69.866 68.868 0.118 0.000 0.954 274 T HN 0.275 nan 8.240 nan 0.000 0.438 275 F N 2.522 122.503 119.950 0.052 0.000 2.390 275 F HA 0.317 4.843 4.527 -0.002 0.000 0.361 275 F C 1.118 176.876 175.800 -0.069 0.000 1.124 275 F CA -0.883 57.141 58.000 0.039 0.000 1.149 275 F CB 0.639 39.716 39.000 0.127 0.000 1.160 275 F HN 0.454 nan 8.300 nan 0.000 0.501 276 E N 3.837 123.938 120.200 -0.164 0.000 2.259 276 E HA 0.392 4.740 4.350 -0.002 0.000 0.281 276 E C -1.152 175.132 176.600 -0.527 0.000 1.027 276 E CA -0.311 55.929 56.400 -0.267 0.000 0.838 276 E CB 1.076 30.610 29.700 -0.276 0.000 1.066 276 E HN 0.330 nan 8.360 nan 0.000 0.401 277 F N 1.745 121.645 119.950 -0.084 0.000 2.563 277 F HA 0.373 4.899 4.527 -0.002 0.000 0.316 277 F C -0.107 175.713 175.800 0.032 0.000 1.076 277 F CA -0.963 57.091 58.000 0.091 0.000 0.921 277 F CB 1.073 40.303 39.000 0.384 0.000 1.209 277 F HN 0.167 nan 8.300 nan 0.000 0.462 278 L N 2.782 124.200 121.223 0.324 0.000 2.305 278 L HA 0.363 4.702 4.340 -0.002 0.000 0.281 278 L C -0.979 176.147 176.870 0.427 0.000 1.085 278 L CA -0.401 54.610 54.840 0.286 0.000 0.813 278 L CB 0.979 43.151 42.059 0.189 0.000 1.157 278 L HN 0.538 nan 8.230 nan 0.000 0.436 279 F N 3.490 123.499 119.950 0.098 0.000 2.460 279 F HA 0.485 5.010 4.527 -0.003 0.000 0.341 279 F C -0.257 175.519 175.800 -0.041 0.000 1.130 279 F CA -0.225 57.711 58.000 -0.106 0.000 0.962 279 F CB 1.177 39.993 39.000 -0.307 0.000 1.171 279 F HN 0.490 nan 8.300 nan 0.000 0.436 280 E N 4.835 124.733 120.200 -0.503 0.000 2.321 280 E HA 0.234 4.582 4.350 -0.002 0.000 0.278 280 E C -0.839 175.501 176.600 -0.432 0.000 0.902 280 E CA -0.683 55.503 56.400 -0.358 0.000 0.758 280 E CB 1.112 30.750 29.700 -0.104 0.000 1.213 280 E HN 0.709 nan 8.360 nan 0.000 0.426 281 N N 2.526 121.005 118.700 -0.369 0.000 2.716 281 N HA -0.238 4.501 4.740 -0.002 0.000 0.250 281 N C 0.530 175.813 175.510 -0.378 0.000 1.033 281 N CA 1.565 54.449 53.050 -0.277 0.000 0.727 281 N CB -1.317 37.085 38.487 -0.141 0.000 0.950 281 N HN 0.981 nan 8.380 nan 0.000 0.541 282 G N -1.363 107.034 108.800 -0.671 0.000 2.155 282 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.257 282 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.257 282 G C -0.266 174.313 174.900 -0.535 0.000 0.983 282 G CA 0.765 45.535 45.100 -0.549 0.000 0.676 282 G HN 0.485 nan 8.290 nan 0.000 0.528 283 E N -0.748 119.008 120.200 -0.740 0.000 2.238 283 E HA 0.642 4.991 4.350 -0.002 0.000 0.267 283 E C -0.548 175.683 176.600 -0.616 0.000 0.887 283 E CA -0.806 55.276 56.400 -0.530 0.000 0.769 283 E CB 1.256 30.687 29.700 -0.447 0.000 1.187 283 E HN 0.121 nan 8.360 nan 0.000 0.416 284 F N 1.514 121.282 119.950 -0.303 0.000 2.399 284 F HA 0.346 4.872 4.527 -0.003 0.000 0.334 284 F C -0.198 175.402 175.800 -0.334 0.000 1.097 284 F CA -0.458 57.461 58.000 -0.134 0.000 1.076 284 F CB 0.829 39.671 39.000 -0.263 0.000 1.162 284 F HN 0.288 nan 8.300 nan 0.000 0.495 285 Y N 2.985 123.639 120.300 0.590 0.000 2.322 285 Y HA 0.258 4.807 4.550 -0.002 0.000 0.324 285 Y C -0.422 175.791 175.900 0.522 0.000 1.027 285 Y CA -1.386 57.004 58.100 0.483 0.000 1.179 285 Y CB 1.021 39.628 38.460 0.244 0.000 1.136 285 Y HN 0.482 nan 8.280 nan 0.000 0.449 286 F N 5.496 125.702 119.950 0.426 0.000 2.572 286 F HA 0.190 4.716 4.527 -0.002 0.000 0.370 286 F C 0.867 176.650 175.800 -0.028 0.000 1.103 286 F CA 0.164 58.078 58.000 -0.144 0.000 1.286 286 F CB 0.654 39.563 39.000 -0.151 0.000 1.105 286 F HN 0.578 nan 8.300 nan 0.000 0.583 287 I N 0.771 120.744 120.570 -0.995 0.000 3.812 287 I HA 0.362 4.530 4.170 -0.002 0.000 0.292 287 I C -0.612 174.910 176.117 -0.991 0.000 1.206 287 I CA -0.069 60.823 61.300 -0.679 0.000 1.370 287 I CB 0.122 37.949 38.000 -0.289 0.000 1.328 287 I HN 0.581 nan 8.210 nan 0.000 0.453 288 E N 1.426 120.789 120.200 -1.395 0.000 2.409 288 E HA 0.443 4.791 4.350 -0.002 0.000 0.280 288 E C -1.440 174.850 176.600 -0.517 0.000 1.079 288 E CA -0.911 55.020 56.400 -0.781 0.000 0.840 288 E CB 2.001 31.518 29.700 -0.305 0.000 1.309 288 E HN 0.178 nan 8.360 nan 0.000 0.447 289 M N 2.030 121.557 119.600 -0.122 0.000 2.321 289 M HA 0.434 4.912 4.480 -0.002 0.000 0.315 289 M C -1.772 174.463 176.300 -0.109 0.000 1.052 289 M CA -0.675 54.532 55.300 -0.155 0.000 0.936 289 M CB 1.667 34.085 32.600 -0.303 0.000 1.639 289 M HN 0.469 nan 8.290 nan 0.000 0.433 290 N N 2.586 121.237 118.700 -0.083 0.000 2.421 290 N HA 0.266 5.004 4.740 -0.002 0.000 0.285 290 N C 0.454 175.987 175.510 0.037 0.000 1.027 290 N CA -0.095 52.954 53.050 -0.002 0.000 0.918 290 N CB 1.845 40.349 38.487 0.028 0.000 1.152 290 N HN 0.742 nan 8.380 nan 0.000 0.485 291 T N -1.624 112.996 114.554 0.109 0.000 3.057 291 T HA 0.013 4.361 4.350 -0.002 0.000 0.254 291 T C 0.932 175.760 174.700 0.214 0.000 1.094 291 T CA 0.072 62.311 62.100 0.231 0.000 1.088 291 T CB 0.326 69.343 68.868 0.249 0.000 0.934 291 T HN 0.540 nan 8.240 nan 0.000 0.497 292 R N 0.320 120.920 120.500 0.166 0.000 2.649 292 R HA 0.572 4.911 4.340 -0.002 0.000 0.270 292 R C -0.057 176.330 176.300 0.145 0.000 1.105 292 R CA -0.941 55.254 56.100 0.157 0.000 1.193 292 R CB 0.173 30.582 30.300 0.183 0.000 1.120 292 R HN 0.136 nan 8.270 nan 0.000 0.561 293 I N 0.662 121.314 120.570 0.137 0.000 2.754 293 I HA -0.049 4.119 4.170 -0.002 0.000 0.285 293 I C -0.082 176.155 176.117 0.200 0.000 1.166 293 I CA 0.571 61.942 61.300 0.119 0.000 1.417 293 I CB 0.800 38.814 38.000 0.025 0.000 1.382 293 I HN 0.558 nan 8.210 nan 0.000 0.588 294 Q N 4.063 123.981 119.800 0.195 0.000 2.297 294 Q HA 0.328 4.667 4.340 -0.002 0.000 0.269 294 Q C 0.980 177.070 176.000 0.150 0.000 1.051 294 Q CA -0.926 54.956 55.803 0.132 0.000 0.869 294 Q CB 1.898 30.673 28.738 0.063 0.000 1.346 294 Q HN 0.542 nan 8.270 nan 0.000 0.457 295 V N 1.278 121.028 119.914 -0.274 0.000 2.250 295 V HA -0.310 3.808 4.120 -0.002 0.000 0.253 295 V C 1.898 177.942 176.094 -0.084 0.000 1.065 295 V CA 2.481 64.582 62.300 -0.331 0.000 1.039 295 V CB -0.588 30.931 31.823 -0.507 0.000 0.647 295 V HN 0.862 nan 8.190 nan 0.000 0.446 296 E N 0.895 121.057 120.200 -0.064 0.000 2.463 296 E HA -0.173 4.175 4.350 -0.002 0.000 0.191 296 E C 1.746 178.333 176.600 -0.022 0.000 1.083 296 E CA 0.623 56.991 56.400 -0.053 0.000 0.872 296 E CB -0.838 28.845 29.700 -0.028 0.000 0.966 296 E HN 0.931 nan 8.360 nan 0.000 0.491 297 H N 1.001 120.088 119.070 0.027 0.000 2.426 297 H HA 0.008 4.562 4.556 -0.003 0.000 0.298 297 H C -0.950 174.402 175.328 0.039 0.000 1.107 297 H CA 1.073 57.149 56.048 0.047 0.000 1.298 297 H CB -1.652 28.149 29.762 0.066 0.000 1.377 297 H HN 0.171 nan 8.280 nan 0.000 0.519 298 P HA -0.141 nan 4.420 nan 0.000 0.218 298 P C 2.285 179.550 177.300 -0.057 0.000 1.148 298 P CA 1.896 64.855 63.100 -0.235 0.000 0.822 298 P CB -0.253 31.277 31.700 -0.283 0.000 0.784 299 V N -3.621 116.272 119.914 -0.034 0.000 2.407 299 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 299 V C 1.904 178.013 176.094 0.025 0.000 1.055 299 V CA 2.533 64.839 62.300 0.011 0.000 1.049 299 V CB -2.260 29.569 31.823 0.009 0.000 0.662 299 V HN 0.062 nan 8.190 nan 0.000 0.455 300 T N 0.374 114.951 114.554 0.038 0.000 2.821 300 T HA -0.105 4.244 4.350 -0.002 0.000 0.267 300 T C 1.805 176.532 174.700 0.046 0.000 1.046 300 T CA 1.846 63.976 62.100 0.050 0.000 1.139 300 T CB -0.309 68.606 68.868 0.079 0.000 0.871 300 T HN 0.698 nan 8.240 nan 0.000 0.454 301 E N 0.842 121.074 120.200 0.053 0.000 2.077 301 E HA -0.108 4.240 4.350 -0.002 0.000 0.193 301 E C 2.215 178.811 176.600 -0.007 0.000 0.989 301 E CA 0.975 57.398 56.400 0.039 0.000 0.800 301 E CB -0.161 29.578 29.700 0.064 0.000 0.746 301 E HN 0.354 nan 8.360 nan 0.000 0.452 302 M N 0.427 120.021 119.600 -0.010 0.000 2.117 302 M HA -0.101 4.378 4.480 -0.002 0.000 0.262 302 M C 2.559 178.808 176.300 -0.087 0.000 1.065 302 M CA 1.309 56.564 55.300 -0.076 0.000 1.114 302 M CB -0.888 31.740 32.600 0.045 0.000 1.361 302 M HN 0.225 nan 8.290 nan 0.000 0.408 303 I N -2.547 118.055 120.570 0.052 0.000 3.419 303 I HA 0.017 4.186 4.170 -0.002 0.000 0.286 303 I C 1.741 177.893 176.117 0.057 0.000 1.268 303 I CA 1.174 62.544 61.300 0.116 0.000 1.414 303 I CB -0.515 37.547 38.000 0.103 0.000 1.074 303 I HN 0.238 nan 8.210 nan 0.000 0.457 304 T N -3.587 110.977 114.554 0.017 0.000 2.959 304 T HA 0.439 4.788 4.350 -0.002 0.000 0.254 304 T C 1.655 176.350 174.700 -0.007 0.000 1.003 304 T CA 0.504 62.609 62.100 0.007 0.000 0.950 304 T CB 0.507 69.372 68.868 -0.006 0.000 1.090 304 T HN 0.568 nan 8.240 nan 0.000 0.503 305 G N 1.183 109.968 108.800 -0.025 0.000 2.179 305 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 305 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 305 G C 0.082 174.975 174.900 -0.011 0.000 0.977 305 G CA 0.108 45.191 45.100 -0.028 0.000 0.641 305 G HN 0.767 nan 8.290 nan 0.000 0.533 306 V N 1.684 121.596 119.914 -0.003 0.000 2.461 306 V HA 0.404 4.523 4.120 -0.002 0.000 0.275 306 V C 0.260 176.368 176.094 0.024 0.000 1.047 306 V CA -0.547 61.756 62.300 0.005 0.000 0.955 306 V CB 1.784 33.607 31.823 -0.000 0.000 0.988 306 V HN 0.331 nan 8.190 nan 0.000 0.471 307 D N 4.398 124.813 120.400 0.024 0.000 2.393 307 D HA 0.206 4.845 4.640 -0.002 0.000 0.232 307 D C 0.886 177.207 176.300 0.035 0.000 1.192 307 D CA -0.055 53.968 54.000 0.038 0.000 0.882 307 D CB 1.274 42.090 40.800 0.026 0.000 1.038 307 D HN 0.453 nan 8.370 nan 0.000 0.499 308 L N 4.002 125.256 121.223 0.052 0.000 2.109 308 L HA -0.135 4.203 4.340 -0.002 0.000 0.207 308 L C 2.158 179.019 176.870 -0.016 0.000 1.086 308 L CA 0.415 55.269 54.840 0.023 0.000 0.760 308 L CB -0.109 41.973 42.059 0.037 0.000 0.910 308 L HN 0.514 nan 8.230 nan 0.000 0.437 309 I N 0.200 120.747 120.570 -0.037 0.000 2.202 309 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 309 I C 2.411 178.535 176.117 0.011 0.000 1.091 309 I CA 1.532 62.817 61.300 -0.025 0.000 1.368 309 I CB -0.937 37.029 38.000 -0.056 0.000 1.058 309 I HN 0.264 nan 8.210 nan 0.000 0.410 310 K N 0.528 120.933 120.400 0.009 0.000 2.103 310 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 310 K C 1.996 178.600 176.600 0.007 0.000 1.048 310 K CA 1.089 57.382 56.287 0.010 0.000 0.930 310 K CB -0.042 32.464 32.500 0.009 0.000 0.716 310 K HN 0.254 nan 8.250 nan 0.000 0.444 311 E N 1.149 121.353 120.200 0.007 0.000 2.077 311 E HA -0.206 4.142 4.350 -0.002 0.000 0.193 311 E C 2.081 178.679 176.600 -0.003 0.000 0.989 311 E CA 1.212 57.615 56.400 0.004 0.000 0.800 311 E CB -0.142 29.564 29.700 0.010 0.000 0.746 311 E HN 0.389 nan 8.360 nan 0.000 0.452 312 Q N 0.204 120.001 119.800 -0.005 0.000 2.077 312 Q HA -0.159 4.179 4.340 -0.002 0.000 0.206 312 Q C 2.489 178.461 176.000 -0.047 0.000 0.989 312 Q CA 1.264 57.047 55.803 -0.034 0.000 0.853 312 Q CB -0.221 28.496 28.738 -0.035 0.000 0.907 312 Q HN 0.282 nan 8.270 nan 0.000 0.418 313 L N -0.134 121.080 121.223 -0.014 0.000 2.056 313 L HA -0.169 4.169 4.340 -0.002 0.000 0.207 313 L C 2.540 179.400 176.870 -0.016 0.000 1.078 313 L CA 1.053 55.886 54.840 -0.012 0.000 0.749 313 L CB -0.394 41.673 42.059 0.014 0.000 0.901 313 L HN 0.153 nan 8.230 nan 0.000 0.433 314 R N 0.254 120.748 120.500 -0.010 0.000 2.083 314 R HA -0.170 4.168 4.340 -0.002 0.000 0.237 314 R C 2.300 178.591 176.300 -0.015 0.000 1.137 314 R CA 1.592 57.686 56.100 -0.009 0.000 0.951 314 R CB -0.547 29.750 30.300 -0.005 0.000 0.851 314 R HN 0.307 nan 8.270 nan 0.000 0.434 315 I N 0.591 121.148 120.570 -0.020 0.000 2.163 315 I HA -0.284 3.884 4.170 -0.002 0.000 0.243 315 I C 2.604 178.700 176.117 -0.034 0.000 1.085 315 I CA 1.393 62.678 61.300 -0.025 0.000 1.347 315 I CB -0.382 37.602 38.000 -0.026 0.000 1.044 315 I HN 0.217 nan 8.210 nan 0.000 0.408 316 A N 0.483 123.274 122.820 -0.047 0.000 1.972 316 A HA -0.105 4.213 4.320 -0.002 0.000 0.219 316 A C 2.431 179.997 177.584 -0.030 0.000 1.169 316 A CA 1.669 53.676 52.037 -0.050 0.000 0.635 316 A CB -0.702 18.253 19.000 -0.075 0.000 0.810 316 A HN 0.444 nan 8.150 nan 0.000 0.446 317 A N -1.902 120.905 122.820 -0.022 0.000 2.119 317 A HA 0.373 4.692 4.320 -0.002 0.000 0.217 317 A C 1.841 179.417 177.584 -0.013 0.000 1.153 317 A CA 1.408 53.437 52.037 -0.013 0.000 0.692 317 A CB -0.773 18.222 19.000 -0.009 0.000 0.799 317 A HN 1.885 nan 8.150 nan 0.000 0.458 318 G N -1.498 107.292 108.800 -0.016 0.000 2.134 318 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.209 318 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.209 318 G C -0.065 174.828 174.900 -0.011 0.000 0.993 318 G CA 0.133 45.224 45.100 -0.014 0.000 0.669 318 G HN 0.604 nan 8.290 nan 0.000 0.519 319 Q N 0.892 120.686 119.800 -0.011 0.000 2.259 319 Q HA 0.473 4.812 4.340 -0.002 0.000 0.246 319 Q C -2.086 173.909 176.000 -0.008 0.000 0.920 319 Q CA -1.696 54.102 55.803 -0.008 0.000 0.895 319 Q CB 1.753 30.487 28.738 -0.007 0.000 1.220 319 Q HN 0.307 nan 8.270 nan 0.000 0.439 320 P HA 0.082 nan 4.420 nan 0.000 0.276 320 P C -0.454 176.843 177.300 -0.005 0.000 1.261 320 P CA -0.345 62.751 63.100 -0.006 0.000 0.800 320 P CB 0.704 32.401 31.700 -0.006 0.000 1.066 321 L N 0.928 122.148 121.223 -0.004 0.000 2.514 321 L HA -0.043 4.295 4.340 -0.002 0.000 0.280 321 L C 2.005 178.869 176.870 -0.011 0.000 1.223 321 L CA 0.261 55.097 54.840 -0.006 0.000 0.864 321 L CB -0.132 41.923 42.059 -0.007 0.000 1.118 321 L HN 0.507 nan 8.230 nan 0.000 0.494 322 S N 3.195 118.889 115.700 -0.011 0.000 2.561 322 S HA 0.074 4.543 4.470 -0.002 0.000 0.225 322 S C 0.369 174.957 174.600 -0.019 0.000 0.977 322 S CA -0.123 58.070 58.200 -0.012 0.000 0.926 322 S CB -0.176 63.019 63.200 -0.008 0.000 0.769 322 S HN 0.495 nan 8.310 nan 0.000 0.533 323 I N -1.921 118.632 120.570 -0.028 0.000 2.769 323 I HA 0.645 4.814 4.170 -0.002 0.000 0.298 323 I C -1.105 174.977 176.117 -0.058 0.000 1.128 323 I CA -1.160 60.114 61.300 -0.045 0.000 1.031 323 I CB 1.873 39.839 38.000 -0.058 0.000 1.235 323 I HN -0.134 nan 8.210 nan 0.000 0.423 324 K N 2.380 122.739 120.400 -0.068 0.000 2.090 324 K HA 0.299 4.617 4.320 -0.002 0.000 0.249 324 K C 0.623 177.144 176.600 -0.131 0.000 0.995 324 K CA -0.559 55.680 56.287 -0.079 0.000 0.914 324 K CB 1.386 33.851 32.500 -0.058 0.000 1.057 324 K HN 0.542 nan 8.250 nan 0.000 0.462 325 Q N 1.443 121.158 119.800 -0.142 0.000 2.096 325 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 325 Q C 1.056 176.911 176.000 -0.242 0.000 0.982 325 Q CA 1.863 57.532 55.803 -0.223 0.000 0.850 325 Q CB 0.088 28.713 28.738 -0.188 0.000 0.901 325 Q HN 0.554 nan 8.270 nan 0.000 0.422 326 E N -0.319 119.786 120.200 -0.158 0.000 2.409 326 E HA -0.157 4.192 4.350 -0.002 0.000 0.198 326 E C 1.122 177.595 176.600 -0.212 0.000 1.024 326 E CA 0.793 57.114 56.400 -0.132 0.000 0.861 326 E CB 0.099 29.774 29.700 -0.041 0.000 0.788 326 E HN 0.550 nan 8.360 nan 0.000 0.521 327 E N 0.132 120.188 120.200 -0.240 0.000 2.474 327 E HA 0.034 4.382 4.350 -0.002 0.000 0.194 327 E C -0.118 176.201 176.600 -0.469 0.000 1.041 327 E CA -0.099 56.149 56.400 -0.252 0.000 0.874 327 E CB 0.852 30.492 29.700 -0.099 0.000 0.914 327 E HN -0.065 nan 8.360 nan 0.000 0.498 328 V N 3.185 122.782 119.914 -0.527 0.000 2.408 328 V HA 0.086 4.204 4.120 -0.002 0.000 0.267 328 V C -0.275 175.460 176.094 -0.600 0.000 1.047 328 V CA -0.128 61.908 62.300 -0.439 0.000 0.937 328 V CB 0.315 31.930 31.823 -0.346 0.000 0.999 328 V HN 0.224 nan 8.190 nan 0.000 0.472 329 H N 3.079 122.121 119.070 -0.045 0.000 2.689 329 H HA 0.372 4.927 4.556 -0.002 0.000 0.346 329 H C -0.640 174.688 175.328 -0.001 0.000 1.037 329 H CA -0.702 55.334 56.048 -0.020 0.000 1.234 329 H CB 2.102 31.860 29.762 -0.007 0.000 1.572 329 H HN 0.371 nan 8.280 nan 0.000 0.524 330 V N 4.170 124.158 119.914 0.122 0.000 2.479 330 V HA 0.109 4.228 4.120 -0.002 0.000 0.281 330 V C 0.774 176.935 176.094 0.111 0.000 1.031 330 V CA 0.259 62.616 62.300 0.094 0.000 1.038 330 V CB 0.200 32.066 31.823 0.072 0.000 0.981 330 V HN 0.584 nan 8.190 nan 0.000 0.478 331 R N 3.805 124.382 120.500 0.129 0.000 2.532 331 R HA 0.612 4.950 4.340 -0.002 0.000 0.297 331 R C 0.385 176.829 176.300 0.240 0.000 0.984 331 R CA 0.503 56.694 56.100 0.153 0.000 0.884 331 R CB 1.682 32.071 30.300 0.147 0.000 1.182 331 R HN 1.004 nan 8.270 nan 0.000 0.442 332 G N 2.221 111.112 108.800 0.151 0.000 2.598 332 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.244 332 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.244 332 G C -1.171 173.748 174.900 0.031 0.000 1.302 332 G CA 0.245 45.354 45.100 0.015 0.000 0.903 332 G HN 0.846 nan 8.290 nan 0.000 0.575 333 H N -0.879 118.021 119.070 -0.282 0.000 3.038 333 H HA 0.682 5.237 4.556 -0.002 0.000 0.362 333 H C -0.143 175.112 175.328 -0.121 0.000 1.167 333 H CA 0.394 56.360 56.048 -0.137 0.000 1.197 333 H CB 1.571 31.242 29.762 -0.151 0.000 1.840 333 H HN 1.452 nan 8.280 nan 0.000 0.540 334 A N 3.457 126.251 122.820 -0.043 0.000 2.414 334 A HA 0.677 4.995 4.320 -0.002 0.000 0.306 334 A C -1.446 176.201 177.584 0.105 0.000 1.054 334 A CA -0.584 51.513 52.037 0.099 0.000 0.724 334 A CB 1.406 20.495 19.000 0.149 0.000 1.267 334 A HN 0.412 nan 8.150 nan 0.000 0.418 335 V N 1.474 121.482 119.914 0.156 0.000 2.604 335 V HA 0.554 4.672 4.120 -0.002 0.000 0.305 335 V C -0.131 176.034 176.094 0.118 0.000 1.043 335 V CA -0.529 61.873 62.300 0.170 0.000 0.888 335 V CB 1.714 33.680 31.823 0.239 0.000 0.995 335 V HN 0.980 nan 8.190 nan 0.000 0.429 336 E N 2.730 122.984 120.200 0.090 0.000 2.176 336 E HA 0.491 4.840 4.350 -0.002 0.000 0.267 336 E C -1.561 175.070 176.600 0.050 0.000 0.893 336 E CA -0.457 55.979 56.400 0.059 0.000 0.761 336 E CB 1.596 31.306 29.700 0.017 0.000 1.133 336 E HN 0.747 nan 8.360 nan 0.000 0.409 337 C N 4.887 124.224 119.300 0.061 0.000 2.281 337 C HA 0.445 4.904 4.460 -0.002 0.000 0.325 337 C C 0.146 175.172 174.990 0.062 0.000 1.282 337 C CA -0.729 58.318 59.018 0.048 0.000 1.640 337 C CB 0.042 27.819 27.740 0.061 0.000 2.288 337 C HN 0.734 nan 8.230 nan 0.000 0.507 338 R N 3.049 123.569 120.500 0.033 0.000 2.442 338 R HA 0.367 4.706 4.340 -0.002 0.000 0.291 338 R C -0.419 175.926 176.300 0.076 0.000 1.069 338 R CA -0.091 56.030 56.100 0.035 0.000 1.022 338 R CB 0.396 30.699 30.300 0.005 0.000 0.976 338 R HN 0.532 nan 8.270 nan 0.000 0.443 339 I N 3.325 123.959 120.570 0.107 0.000 2.312 339 I HA 0.214 4.382 4.170 -0.002 0.000 0.290 339 I C -0.139 176.051 176.117 0.121 0.000 1.008 339 I CA -0.602 60.791 61.300 0.154 0.000 1.226 339 I CB 0.896 39.068 38.000 0.287 0.000 1.371 339 I HN 0.582 nan 8.210 nan 0.000 0.468 340 N N 3.809 122.575 118.700 0.111 0.000 2.321 340 N HA 0.604 5.343 4.740 -0.002 0.000 0.299 340 N C -0.312 175.256 175.510 0.097 0.000 1.048 340 N CA -0.639 52.471 53.050 0.100 0.000 0.836 340 N CB 2.193 40.737 38.487 0.095 0.000 1.269 340 N HN 0.703 nan 8.380 nan 0.000 0.486 341 A N 2.333 125.208 122.820 0.091 0.000 2.671 341 A HA 0.215 4.533 4.320 -0.002 0.000 0.306 341 A C -0.215 177.403 177.584 0.057 0.000 1.473 341 A CA -0.058 52.021 52.037 0.071 0.000 1.155 341 A CB -0.568 18.473 19.000 0.068 0.000 1.123 341 A HN 0.793 nan 8.150 nan 0.000 0.545 342 E N 1.772 122.000 120.200 0.047 0.000 2.390 342 E HA 0.341 4.689 4.350 -0.002 0.000 0.277 342 E C -1.503 175.086 176.600 -0.018 0.000 0.939 342 E CA -0.982 55.440 56.400 0.036 0.000 0.769 342 E CB 1.242 30.997 29.700 0.092 0.000 1.251 342 E HN 0.360 nan 8.360 nan 0.000 0.450 343 D N 2.581 122.949 120.400 -0.054 0.000 2.351 343 D HA 0.062 4.701 4.640 -0.002 0.000 0.251 343 D C -1.320 174.819 176.300 -0.268 0.000 1.137 343 D CA -1.881 52.048 54.000 -0.118 0.000 0.879 343 D CB 1.404 42.144 40.800 -0.101 0.000 1.181 343 D HN 0.252 nan 8.370 nan 0.000 0.448 344 P HA -0.057 nan 4.420 nan 0.000 0.223 344 P C 0.296 177.217 177.300 -0.632 0.000 1.151 344 P CA 0.968 63.817 63.100 -0.419 0.000 0.787 344 P CB 0.462 32.036 31.700 -0.211 0.000 0.788 345 N N -0.730 117.715 118.700 -0.425 0.000 2.439 345 N HA -0.043 4.695 4.740 -0.002 0.000 0.176 345 N C 1.699 177.036 175.510 -0.290 0.000 1.029 345 N CA 1.339 54.198 53.050 -0.319 0.000 0.886 345 N CB -0.348 38.045 38.487 -0.158 0.000 1.057 345 N HN 0.167 nan 8.380 nan 0.000 0.437 346 T N -2.668 111.743 114.554 -0.238 0.000 3.037 346 T HA 0.122 4.471 4.350 -0.002 0.000 0.252 346 T C 0.445 175.186 174.700 0.069 0.000 1.073 346 T CA -0.081 61.982 62.100 -0.061 0.000 1.091 346 T CB -0.353 68.498 68.868 -0.028 0.000 0.935 346 T HN 0.159 nan 8.240 nan 0.000 0.488 347 F N 0.250 120.197 119.950 -0.005 0.000 3.048 347 F HA -0.165 4.359 4.527 -0.005 0.000 0.287 347 F C 0.387 176.187 175.800 -0.001 0.000 0.796 347 F CA -0.155 57.843 58.000 -0.003 0.000 1.111 347 F CB -2.339 36.657 39.000 -0.006 0.000 1.320 347 F HN 0.273 nan 8.300 nan 0.000 0.430 348 L N 1.063 122.343 121.223 0.095 0.000 2.436 348 L HA 0.324 4.663 4.340 -0.002 0.000 0.265 348 L C -1.618 175.278 176.870 0.044 0.000 1.168 348 L CA -1.846 53.031 54.840 0.062 0.000 0.815 348 L CB 0.324 42.399 42.059 0.026 0.000 1.109 348 L HN -0.334 nan 8.230 nan 0.000 0.462 349 P HA -0.057 nan 4.420 nan 0.000 0.265 349 P C -0.680 176.622 177.300 0.004 0.000 1.187 349 P CA 0.172 63.288 63.100 0.027 0.000 0.766 349 P CB 0.610 32.321 31.700 0.017 0.000 0.820 350 S N 3.035 118.739 115.700 0.006 0.000 2.060 350 S HA 0.361 4.830 4.470 -0.002 0.000 0.156 350 S C -2.365 172.228 174.600 -0.011 0.000 1.690 350 S CA -1.686 56.509 58.200 -0.009 0.000 1.238 350 S CB -0.325 62.871 63.200 -0.007 0.000 1.150 350 S HN 0.226 nan 8.310 nan 0.000 0.437 351 P HA 0.659 nan 4.420 nan 0.000 0.274 351 P C 0.409 177.677 177.300 -0.053 0.000 1.256 351 P CA 0.186 63.260 63.100 -0.044 0.000 0.795 351 P CB 0.816 32.465 31.700 -0.086 0.000 1.038 352 G N -0.811 107.947 108.800 -0.071 0.000 2.369 352 G HA2 0.116 4.075 3.960 -0.002 0.000 0.293 352 G HA3 0.116 4.075 3.960 -0.002 0.000 0.293 352 G C -1.739 173.103 174.900 -0.096 0.000 1.301 352 G CA -0.802 44.254 45.100 -0.073 0.000 0.913 352 G HN 0.665 nan 8.290 nan 0.000 0.540 353 K N 0.248 120.600 120.400 -0.079 0.000 2.227 353 K HA 0.594 4.913 4.320 -0.002 0.000 0.280 353 K C 0.118 176.694 176.600 -0.041 0.000 1.041 353 K CA -0.671 55.563 56.287 -0.087 0.000 0.905 353 K CB 0.551 33.013 32.500 -0.063 0.000 1.068 353 K HN 0.376 nan 8.250 nan 0.000 0.470 354 I N 4.619 125.166 120.570 -0.038 0.000 2.452 354 I HA -0.030 4.138 4.170 -0.002 0.000 0.287 354 I C 1.523 177.670 176.117 0.049 0.000 1.079 354 I CA -0.046 61.267 61.300 0.022 0.000 1.387 354 I CB 1.339 39.358 38.000 0.030 0.000 1.404 354 I HN 0.827 nan 8.210 nan 0.000 0.522 355 T N 2.827 117.420 114.554 0.064 0.000 3.039 355 T HA 0.136 4.485 4.350 -0.002 0.000 0.250 355 T C 0.805 175.562 174.700 0.094 0.000 1.052 355 T CA -0.010 62.130 62.100 0.066 0.000 1.125 355 T CB 0.276 69.171 68.868 0.045 0.000 0.908 355 T HN 0.546 nan 8.240 nan 0.000 0.473 356 R N -0.307 120.264 120.500 0.117 0.000 2.604 356 R HA 0.628 4.967 4.340 -0.002 0.000 0.281 356 R C -2.325 174.108 176.300 0.222 0.000 1.020 356 R CA -1.048 55.133 56.100 0.135 0.000 0.899 356 R CB 1.778 32.123 30.300 0.075 0.000 1.205 356 R HN 0.297 nan 8.270 nan 0.000 0.450 357 F N 3.134 123.129 119.950 0.075 0.000 2.569 357 F HA 0.454 4.980 4.527 -0.002 0.000 0.312 357 F C -1.591 174.271 175.800 0.103 0.000 1.109 357 F CA -0.585 57.458 58.000 0.071 0.000 0.919 357 F CB 1.799 40.849 39.000 0.085 0.000 1.211 357 F HN 0.724 nan 8.300 nan 0.000 0.446 358 H N 3.957 122.355 119.070 -1.119 0.000 2.877 358 H HA 0.724 5.279 4.556 -0.003 0.000 0.347 358 H C -1.479 173.108 175.328 -1.236 0.000 1.042 358 H CA -0.303 55.156 56.048 -0.981 0.000 1.276 358 H CB 1.769 31.263 29.762 -0.446 0.000 1.681 358 H HN 0.904 nan 8.280 nan 0.000 0.521 359 A N 5.862 127.785 122.820 -1.496 0.000 2.304 359 A HA 0.544 4.863 4.320 -0.002 0.000 0.301 359 A C -2.395 174.733 177.584 -0.759 0.000 1.132 359 A CA -1.541 49.821 52.037 -1.125 0.000 0.819 359 A CB 0.152 18.684 19.000 -0.781 0.000 1.094 359 A HN 0.621 nan 8.150 nan 0.000 0.492 360 P HA 0.473 nan 4.420 nan 0.000 0.274 360 P C 0.141 177.359 177.300 -0.136 0.000 1.246 360 P CA 0.130 63.086 63.100 -0.239 0.000 0.795 360 P CB 1.363 32.968 31.700 -0.158 0.000 1.006 361 G N -1.774 107.000 108.800 -0.044 0.000 2.921 361 G HA2 0.723 4.681 3.960 -0.002 0.000 0.291 361 G HA3 0.723 4.681 3.960 -0.002 0.000 0.291 361 G C -0.559 174.377 174.900 0.059 0.000 1.370 361 G CA -0.480 44.629 45.100 0.016 0.000 0.847 361 G HN 0.823 nan 8.290 nan 0.000 0.532 362 G N -1.886 106.968 108.800 0.091 0.000 2.462 362 G HA2 0.384 4.343 3.960 -0.002 0.000 0.685 362 G HA3 0.384 4.343 3.960 -0.002 0.000 0.685 362 G C -0.822 174.212 174.900 0.224 0.000 1.295 362 G CA -0.386 44.796 45.100 0.135 0.000 0.941 362 G HN 1.436 nan 8.290 nan 0.000 0.554 363 F N 2.218 122.201 119.950 0.055 0.000 2.543 363 F HA 0.466 4.992 4.527 -0.002 0.000 0.375 363 F C 1.637 177.497 175.800 0.101 0.000 1.075 363 F CA 0.740 58.783 58.000 0.071 0.000 1.225 363 F CB 0.541 39.580 39.000 0.066 0.000 1.099 363 F HN 2.195 nan 8.300 nan 0.000 0.561 364 G N 3.837 112.704 108.800 0.112 0.000 2.162 364 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.260 364 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.260 364 G C -0.434 174.527 174.900 0.102 0.000 0.976 364 G CA 0.161 45.270 45.100 0.016 0.000 0.655 364 G HN 0.757 nan 8.290 nan 0.000 0.533 365 V N 0.913 120.903 119.914 0.125 0.000 2.370 365 V HA 0.686 4.805 4.120 -0.002 0.000 0.279 365 V C 0.545 176.726 176.094 0.145 0.000 1.029 365 V CA -0.512 61.864 62.300 0.127 0.000 0.870 365 V CB 1.595 33.485 31.823 0.111 0.000 0.984 365 V HN 0.453 nan 8.190 nan 0.000 0.451 366 R N 5.132 125.728 120.500 0.160 0.000 2.476 366 R HA 0.324 4.663 4.340 -0.002 0.000 0.305 366 R C -1.484 174.964 176.300 0.246 0.000 0.965 366 R CA -0.572 55.626 56.100 0.164 0.000 0.867 366 R CB 1.392 31.753 30.300 0.101 0.000 1.176 366 R HN 0.849 nan 8.270 nan 0.000 0.447 367 W N 6.481 127.808 121.300 0.046 0.000 2.417 367 W HA 0.344 5.002 4.660 -0.003 0.000 0.315 367 W C -1.269 175.284 176.519 0.056 0.000 1.045 367 W CA -0.602 56.777 57.345 0.057 0.000 1.221 367 W CB 1.697 31.200 29.460 0.072 0.000 1.309 367 W HN 0.515 nan 8.180 nan 0.000 0.453 368 E N 4.782 124.660 120.200 -0.536 0.000 2.101 368 E HA 0.280 4.629 4.350 -0.002 0.000 0.260 368 E C -1.069 175.064 176.600 -0.779 0.000 0.897 368 E CA -0.151 55.959 56.400 -0.483 0.000 0.744 368 E CB 1.791 31.336 29.700 -0.259 0.000 1.140 368 E HN 0.334 nan 8.360 nan 0.000 0.419 369 S N 1.521 116.807 115.700 -0.690 0.000 2.556 369 S HA 0.124 4.593 4.470 -0.002 0.000 0.280 369 S C 0.255 174.727 174.600 -0.213 0.000 1.141 369 S CA -0.661 57.222 58.200 -0.529 0.000 0.883 369 S CB 0.496 63.168 63.200 -0.880 0.000 1.103 369 S HN 0.610 nan 8.310 nan 0.000 0.453 370 H N 3.651 122.577 119.070 -0.239 0.000 2.551 370 H HA 0.258 4.812 4.556 -0.003 0.000 0.266 370 H C 1.050 176.210 175.328 -0.280 0.000 0.977 370 H CA 0.289 56.219 56.048 -0.197 0.000 1.163 370 H CB -0.734 28.904 29.762 -0.206 0.000 1.381 370 H HN 0.676 nan 8.280 nan 0.000 0.581 371 I N -0.237 119.860 120.570 -0.789 0.000 2.779 371 I HA 0.342 4.510 4.170 -0.002 0.000 0.285 371 I C -0.597 175.190 176.117 -0.551 0.000 1.134 371 I CA -0.871 59.936 61.300 -0.822 0.000 1.398 371 I CB 0.579 38.168 38.000 -0.685 0.000 1.404 371 I HN 0.062 nan 8.210 nan 0.000 0.587 372 Y N 2.704 122.746 120.300 -0.431 0.000 2.656 372 Y HA 0.739 5.288 4.550 -0.001 0.000 0.334 372 Y C -0.557 175.366 175.900 0.038 0.000 1.179 372 Y CA -1.536 56.455 58.100 -0.181 0.000 1.050 372 Y CB 0.499 38.937 38.460 -0.037 0.000 1.308 372 Y HN 0.829 nan 8.280 nan 0.000 0.456 373 A N 1.222 124.269 122.820 0.379 0.000 2.524 373 A HA 0.449 4.768 4.320 -0.002 0.000 0.250 373 A C 1.394 179.137 177.584 0.264 0.000 1.078 373 A CA 0.980 53.192 52.037 0.292 0.000 0.761 373 A CB -1.302 17.871 19.000 0.288 0.000 1.012 373 A HN 2.282 nan 8.150 nan 0.000 0.500 374 G N 0.786 109.667 108.800 0.135 0.000 2.195 374 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.246 374 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.246 374 G C 0.161 175.064 174.900 0.005 0.000 0.984 374 G CA 0.433 45.596 45.100 0.105 0.000 0.633 374 G HN 1.556 nan 8.290 nan 0.000 0.525 375 Y N 2.630 122.711 120.300 -0.365 0.000 2.425 375 Y HA 0.532 5.081 4.550 -0.002 0.000 0.331 375 Y C 0.504 176.250 175.900 -0.256 0.000 1.157 375 Y CA 0.684 58.435 58.100 -0.581 0.000 1.372 375 Y CB 0.941 38.720 38.460 -1.136 0.000 1.253 375 Y HN 0.063 nan 8.280 nan 0.000 0.536 376 T N 6.734 120.740 114.554 -0.913 0.000 2.749 376 T HA 0.306 4.654 4.350 -0.002 0.000 0.287 376 T C -0.710 173.395 174.700 -0.993 0.000 0.970 376 T CA -0.601 61.085 62.100 -0.690 0.000 0.980 376 T CB 0.420 69.080 68.868 -0.347 0.000 0.924 376 T HN 0.469 nan 8.240 nan 0.000 0.456 377 V N 8.034 127.652 119.914 -0.493 0.000 2.415 377 V HA 0.177 4.295 4.120 -0.002 0.000 0.267 377 V C -1.874 174.171 176.094 -0.083 0.000 1.042 377 V CA -1.511 60.696 62.300 -0.155 0.000 1.000 377 V CB 0.011 31.845 31.823 0.017 0.000 1.015 377 V HN 0.695 nan 8.190 nan 0.000 0.478 378 P HA 0.231 nan 4.420 nan 0.000 0.274 378 P C -1.954 175.283 177.300 -0.105 0.000 1.237 378 P CA -1.641 61.475 63.100 0.027 0.000 0.793 378 P CB 0.194 32.077 31.700 0.305 0.000 0.977 379 P HA -0.034 nan 4.420 nan 0.000 0.241 379 P C 0.431 177.420 177.300 -0.518 0.000 1.191 379 P CA 1.142 63.962 63.100 -0.467 0.000 0.771 379 P CB -0.042 31.303 31.700 -0.593 0.000 0.929 380 Y N -1.588 118.486 120.300 -0.377 0.000 2.511 380 Y HA 0.112 4.661 4.550 -0.002 0.000 0.279 380 Y C 1.048 176.557 175.900 -0.650 0.000 1.157 380 Y CA 0.059 57.776 58.100 -0.638 0.000 1.300 380 Y CB -0.196 37.660 38.460 -1.007 0.000 1.052 380 Y HN -0.073 nan 8.280 nan 0.000 0.529 381 Y N -1.528 118.912 120.300 0.233 0.000 2.833 381 Y HA 0.336 4.886 4.550 0.000 0.000 0.319 381 Y C -0.072 175.897 175.900 0.116 0.000 1.254 381 Y CA -2.015 56.210 58.100 0.208 0.000 1.138 381 Y CB 0.271 38.879 38.460 0.247 0.000 1.352 381 Y HN -0.354 nan 8.280 nan 0.000 0.546 382 D N -0.055 120.503 120.400 0.263 0.000 2.378 382 D HA 0.041 4.680 4.640 -0.002 0.000 0.238 382 D C 1.012 177.398 176.300 0.143 0.000 1.180 382 D CA 0.603 54.687 54.000 0.139 0.000 0.895 382 D CB 1.036 41.886 40.800 0.082 0.000 1.192 382 D HN 0.549 nan 8.370 nan 0.000 0.438 383 S N 1.965 117.727 115.700 0.103 0.000 2.489 383 S HA -0.081 4.388 4.470 -0.002 0.000 0.228 383 S C 1.143 175.809 174.600 0.109 0.000 0.995 383 S CA 0.020 58.280 58.200 0.100 0.000 0.934 383 S CB -0.131 63.118 63.200 0.081 0.000 0.771 383 S HN 0.552 nan 8.310 nan 0.000 0.522 384 M N 2.746 122.408 119.600 0.103 0.000 2.251 384 M HA 0.281 4.759 4.480 -0.002 0.000 0.346 384 M C 0.621 177.005 176.300 0.139 0.000 1.499 384 M CA -0.085 55.273 55.300 0.098 0.000 1.128 384 M CB 0.496 33.135 32.600 0.065 0.000 1.809 384 M HN 0.500 nan 8.290 nan 0.000 0.464 385 I N 1.380 122.026 120.570 0.127 0.000 4.070 385 I HA 0.566 4.735 4.170 -0.002 0.000 0.328 385 I C 0.554 176.676 176.117 0.007 0.000 1.298 385 I CA -0.212 61.167 61.300 0.133 0.000 1.173 385 I CB 0.445 38.495 38.000 0.083 0.000 1.051 385 I HN 0.634 nan 8.210 nan 0.000 0.409 386 G N 1.169 109.949 108.800 -0.032 0.000 2.506 386 G HA2 0.544 4.503 3.960 -0.002 0.000 0.292 386 G HA3 0.544 4.503 3.960 -0.002 0.000 0.292 386 G C -1.942 172.825 174.900 -0.220 0.000 1.425 386 G CA -0.864 44.056 45.100 -0.300 0.000 0.788 386 G HN 0.069 nan 8.290 nan 0.000 0.490 387 K N -0.098 120.060 120.400 -0.403 0.000 2.507 387 K HA 0.518 4.836 4.320 -0.002 0.000 0.251 387 K C -1.659 174.912 176.600 -0.048 0.000 0.943 387 K CA -0.816 55.383 56.287 -0.146 0.000 0.794 387 K CB 2.880 35.303 32.500 -0.129 0.000 1.188 387 K HN 0.317 nan 8.250 nan 0.000 0.428 388 L N 4.458 125.803 121.223 0.204 0.000 2.287 388 L HA 0.517 4.856 4.340 -0.002 0.000 0.287 388 L C -1.419 175.558 176.870 0.178 0.000 1.022 388 L CA -0.493 54.554 54.840 0.345 0.000 0.814 388 L CB 0.795 43.095 42.059 0.403 0.000 1.217 388 L HN 0.537 nan 8.230 nan 0.000 0.420 389 I N 4.898 125.561 120.570 0.156 0.000 2.436 389 I HA 0.443 4.612 4.170 -0.002 0.000 0.289 389 I C -0.758 175.436 176.117 0.129 0.000 1.010 389 I CA -0.051 61.315 61.300 0.109 0.000 1.098 389 I CB 1.687 39.723 38.000 0.061 0.000 1.266 389 I HN 0.507 nan 8.210 nan 0.000 0.434 390 C N 5.179 124.555 119.300 0.126 0.000 2.455 390 C HA 0.537 4.995 4.460 -0.002 0.000 0.320 390 C C -0.603 174.470 174.990 0.139 0.000 1.226 390 C CA -0.872 58.219 59.018 0.122 0.000 1.569 390 C CB 0.997 28.793 27.740 0.093 0.000 2.200 390 C HN 0.684 nan 8.230 nan 0.000 0.491 391 Y N 1.533 121.827 120.300 -0.009 0.000 2.409 391 Y HA 0.756 5.305 4.550 -0.002 0.000 0.339 391 Y C 0.172 176.018 175.900 -0.089 0.000 1.033 391 Y CA 0.108 58.190 58.100 -0.031 0.000 1.094 391 Y CB 1.454 39.884 38.460 -0.050 0.000 1.210 391 Y HN 0.834 nan 8.280 nan 0.000 0.456 392 G N 3.414 111.678 108.800 -0.894 0.000 2.725 392 G HA2 0.229 4.187 3.960 -0.002 0.000 0.288 392 G HA3 0.229 4.187 3.960 -0.002 0.000 0.288 392 G C -0.387 173.989 174.900 -0.873 0.000 1.399 392 G CA -0.627 44.041 45.100 -0.719 0.000 0.859 392 G HN 0.646 nan 8.290 nan 0.000 0.479 393 E N -0.680 119.267 120.200 -0.422 0.000 2.268 393 E HA -0.083 4.266 4.350 -0.002 0.000 0.195 393 E C 0.442 176.936 176.600 -0.176 0.000 0.995 393 E CA 1.164 57.429 56.400 -0.226 0.000 0.836 393 E CB -0.220 29.430 29.700 -0.084 0.000 0.763 393 E HN 0.518 nan 8.360 nan 0.000 0.491 394 N N -0.980 117.601 118.700 -0.197 0.000 2.972 394 N HA 0.154 4.892 4.740 -0.002 0.000 0.262 394 N C 0.221 175.594 175.510 -0.228 0.000 1.478 394 N CA -0.794 52.159 53.050 -0.162 0.000 0.841 394 N CB 1.028 39.435 38.487 -0.134 0.000 1.512 394 N HN -0.169 nan 8.380 nan 0.000 0.548 395 R N -0.651 119.623 120.500 -0.377 0.000 2.091 395 R HA -0.118 4.220 4.340 -0.002 0.000 0.238 395 R C 0.170 176.267 176.300 -0.338 0.000 1.136 395 R CA 1.953 57.666 56.100 -0.645 0.000 0.959 395 R CB -0.418 29.330 30.300 -0.920 0.000 0.856 395 R HN 0.620 nan 8.270 nan 0.000 0.437 396 D N -0.324 119.927 120.400 -0.249 0.000 2.117 396 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 396 D C 1.891 178.123 176.300 -0.114 0.000 0.987 396 D CA 1.183 55.086 54.000 -0.162 0.000 0.829 396 D CB -0.109 40.614 40.800 -0.129 0.000 0.961 396 D HN 0.094 nan 8.370 nan 0.000 0.460 397 V N 1.190 121.029 119.914 -0.125 0.000 2.358 397 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 397 V C 2.482 178.518 176.094 -0.096 0.000 1.047 397 V CA 1.653 63.890 62.300 -0.105 0.000 1.035 397 V CB -0.762 30.982 31.823 -0.132 0.000 0.658 397 V HN 0.177 nan 8.190 nan 0.000 0.452 398 A N 0.081 122.830 122.820 -0.117 0.000 1.902 398 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 398 A C 2.185 179.779 177.584 0.017 0.000 1.181 398 A CA 1.987 53.992 52.037 -0.054 0.000 0.623 398 A CB -0.541 18.455 19.000 -0.006 0.000 0.818 398 A HN 0.504 nan 8.150 nan 0.000 0.443 399 I N -0.323 120.255 120.570 0.014 0.000 2.226 399 I HA -0.271 3.897 4.170 -0.002 0.000 0.245 399 I C 2.990 179.144 176.117 0.061 0.000 1.100 399 I CA 0.989 62.339 61.300 0.084 0.000 1.374 399 I CB -0.375 37.672 38.000 0.078 0.000 1.057 399 I HN 0.364 nan 8.210 nan 0.000 0.413 400 A N 0.951 123.782 122.820 0.019 0.000 1.883 400 A HA -0.232 4.086 4.320 -0.002 0.000 0.217 400 A C 2.403 180.002 177.584 0.025 0.000 1.186 400 A CA 1.691 53.738 52.037 0.018 0.000 0.624 400 A CB -0.612 18.386 19.000 -0.002 0.000 0.822 400 A HN 0.321 nan 8.150 nan 0.000 0.444 401 R N -1.924 118.586 120.500 0.017 0.000 2.092 401 R HA -0.105 4.233 4.340 -0.002 0.000 0.231 401 R C 2.218 178.545 176.300 0.045 0.000 1.119 401 R CA 1.597 57.713 56.100 0.027 0.000 0.970 401 R CB -0.370 29.938 30.300 0.013 0.000 0.864 401 R HN 0.568 nan 8.270 nan 0.000 0.440 402 M N 1.488 121.123 119.600 0.059 0.000 2.086 402 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 402 M C 1.621 177.955 176.300 0.057 0.000 1.067 402 M CA 1.811 57.154 55.300 0.072 0.000 1.116 402 M CB -0.029 32.628 32.600 0.096 0.000 1.348 402 M HN -0.110 nan 8.290 nan 0.000 0.407 403 K N -0.138 120.295 120.400 0.055 0.000 2.020 403 K HA -0.195 4.123 4.320 -0.002 0.000 0.212 403 K C 1.817 178.434 176.600 0.029 0.000 1.050 403 K CA 2.226 58.539 56.287 0.043 0.000 0.929 403 K CB -0.600 31.927 32.500 0.045 0.000 0.714 403 K HN 0.594 nan 8.250 nan 0.000 0.443 404 N N 0.345 119.062 118.700 0.028 0.000 2.120 404 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 404 N C 1.909 177.426 175.510 0.012 0.000 1.024 404 N CA 0.865 53.927 53.050 0.020 0.000 0.852 404 N CB -0.142 38.360 38.487 0.025 0.000 1.003 404 N HN 0.201 nan 8.380 nan 0.000 0.424 405 A N 1.338 124.169 122.820 0.018 0.000 1.930 405 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 405 A C 2.155 179.727 177.584 -0.021 0.000 1.175 405 A CA 0.876 52.915 52.037 0.002 0.000 0.627 405 A CB -0.665 18.354 19.000 0.030 0.000 0.815 405 A HN 0.161 nan 8.150 nan 0.000 0.443 406 L N -0.552 120.673 121.223 0.004 0.000 2.127 406 L HA -0.232 4.107 4.340 -0.002 0.000 0.211 406 L C 2.754 179.613 176.870 -0.018 0.000 1.089 406 L CA 1.128 55.967 54.840 -0.002 0.000 0.757 406 L CB -0.425 41.647 42.059 0.021 0.000 0.899 406 L HN 0.412 nan 8.230 nan 0.000 0.434 407 Q N -0.161 119.632 119.800 -0.012 0.000 2.230 407 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 407 Q C 1.902 177.883 176.000 -0.032 0.000 0.963 407 Q CA 1.135 56.928 55.803 -0.016 0.000 0.866 407 Q CB 0.017 28.751 28.738 -0.007 0.000 0.931 407 Q HN 0.622 nan 8.270 nan 0.000 0.452 408 E N 0.217 120.393 120.200 -0.040 0.000 2.230 408 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 408 E C 0.228 176.778 176.600 -0.084 0.000 0.987 408 E CA -0.266 56.108 56.400 -0.042 0.000 0.841 408 E CB 0.178 29.861 29.700 -0.028 0.000 0.783 408 E HN 0.031 nan 8.360 nan 0.000 0.481 409 L N 2.069 123.207 121.223 -0.143 0.000 2.477 409 L HA 0.112 4.451 4.340 -0.002 0.000 0.272 409 L C -0.595 176.186 176.870 -0.148 0.000 1.157 409 L CA 0.705 55.401 54.840 -0.240 0.000 0.889 409 L CB 0.164 42.082 42.059 -0.234 0.000 1.158 409 L HN -0.067 nan 8.230 nan 0.000 0.473 410 I N 6.991 127.450 120.570 -0.186 0.000 2.389 410 I HA 0.373 4.541 4.170 -0.002 0.000 0.288 410 I C -0.545 175.588 176.117 0.025 0.000 0.999 410 I CA -0.269 60.986 61.300 -0.076 0.000 1.129 410 I CB 1.255 39.213 38.000 -0.069 0.000 1.288 410 I HN 0.481 nan 8.210 nan 0.000 0.444 411 I N 5.371 126.005 120.570 0.107 0.000 2.583 411 I HA 0.289 4.458 4.170 -0.002 0.000 0.276 411 I C -1.162 175.026 176.117 0.118 0.000 1.089 411 I CA -0.538 60.886 61.300 0.205 0.000 1.103 411 I CB 1.070 39.208 38.000 0.230 0.000 1.209 411 I HN 0.410 nan 8.210 nan 0.000 0.484 412 D N 3.530 123.994 120.400 0.107 0.000 2.277 412 D HA 0.613 5.252 4.640 -0.002 0.000 0.250 412 D C 1.073 177.409 176.300 0.059 0.000 1.032 412 D CA 0.380 54.419 54.000 0.065 0.000 0.947 412 D CB 2.128 42.958 40.800 0.049 0.000 1.159 412 D HN 0.748 nan 8.370 nan 0.000 0.460 413 G N 0.104 108.925 108.800 0.035 0.000 2.254 413 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.225 413 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.225 413 G C 0.297 175.204 174.900 0.011 0.000 1.003 413 G CA 0.355 45.468 45.100 0.021 0.000 0.622 413 G HN 0.621 nan 8.290 nan 0.000 0.507 414 I N -2.534 118.048 120.570 0.021 0.000 2.969 414 I HA 0.763 4.932 4.170 -0.002 0.000 0.307 414 I C -0.423 175.706 176.117 0.020 0.000 1.149 414 I CA -1.601 59.707 61.300 0.014 0.000 1.008 414 I CB 1.767 39.778 38.000 0.017 0.000 1.232 414 I HN -0.095 nan 8.210 nan 0.000 0.435 415 K N 2.522 122.927 120.400 0.009 0.000 2.249 415 K HA 0.518 4.837 4.320 -0.002 0.000 0.280 415 K C -0.157 176.457 176.600 0.022 0.000 1.033 415 K CA -0.344 55.946 56.287 0.005 0.000 0.946 415 K CB 1.428 33.917 32.500 -0.017 0.000 1.005 415 K HN 0.864 nan 8.250 nan 0.000 0.469 416 T N -1.742 112.830 114.554 0.031 0.000 2.864 416 T HA 0.210 4.558 4.350 -0.002 0.000 0.289 416 T C 0.341 175.068 174.700 0.045 0.000 1.082 416 T CA -1.022 61.110 62.100 0.054 0.000 1.009 416 T CB 0.998 69.916 68.868 0.083 0.000 1.234 416 T HN 0.589 nan 8.240 nan 0.000 0.526 417 N N 0.413 119.154 118.700 0.068 0.000 2.295 417 N HA 0.064 4.803 4.740 -0.002 0.000 0.221 417 N C 1.282 176.831 175.510 0.065 0.000 1.129 417 N CA -0.231 52.861 53.050 0.070 0.000 0.836 417 N CB -0.536 38.011 38.487 0.101 0.000 1.040 417 N HN 0.383 nan 8.380 nan 0.000 0.494 418 V N 0.801 120.752 119.914 0.062 0.000 2.287 418 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 418 V C 1.669 177.785 176.094 0.035 0.000 1.053 418 V CA 2.111 64.444 62.300 0.055 0.000 1.027 418 V CB -0.439 31.413 31.823 0.049 0.000 0.646 418 V HN 0.262 nan 8.190 nan 0.000 0.447 419 D N -0.295 120.121 120.400 0.027 0.000 2.144 419 D HA -0.134 4.504 4.640 -0.002 0.000 0.199 419 D C 1.925 178.238 176.300 0.022 0.000 0.984 419 D CA 1.055 55.066 54.000 0.018 0.000 0.834 419 D CB -0.324 40.481 40.800 0.008 0.000 0.955 419 D HN 0.364 nan 8.370 nan 0.000 0.465 420 L N 0.940 122.183 121.223 0.032 0.000 2.046 420 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 420 L C 1.966 178.850 176.870 0.022 0.000 1.077 420 L CA 1.703 56.569 54.840 0.043 0.000 0.747 420 L CB -0.587 41.522 42.059 0.085 0.000 0.896 420 L HN -0.088 nan 8.230 nan 0.000 0.432 421 Q N -0.194 119.618 119.800 0.020 0.000 2.124 421 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 421 Q C 2.387 178.376 176.000 -0.019 0.000 0.977 421 Q CA 2.157 57.955 55.803 -0.009 0.000 0.850 421 Q CB -0.350 28.398 28.738 0.016 0.000 0.901 421 Q HN 0.627 nan 8.270 nan 0.000 0.429 422 I N 0.300 120.874 120.570 0.006 0.000 2.226 422 I HA -0.297 3.872 4.170 -0.002 0.000 0.245 422 I C 2.559 178.684 176.117 0.012 0.000 1.100 422 I CA 1.152 62.459 61.300 0.012 0.000 1.374 422 I CB -0.236 37.774 38.000 0.017 0.000 1.057 422 I HN 0.147 nan 8.210 nan 0.000 0.413 423 R N 0.578 121.086 120.500 0.014 0.000 2.081 423 R HA -0.139 4.199 4.340 -0.002 0.000 0.235 423 R C 2.319 178.630 176.300 0.020 0.000 1.131 423 R CA 1.471 57.586 56.100 0.024 0.000 0.960 423 R CB -0.334 29.983 30.300 0.029 0.000 0.856 423 R HN 0.365 nan 8.270 nan 0.000 0.436 424 I N 0.258 120.810 120.570 -0.030 0.000 2.252 424 I HA -0.272 3.896 4.170 -0.002 0.000 0.245 424 I C 2.199 178.211 176.117 -0.174 0.000 1.102 424 I CA 0.947 62.181 61.300 -0.111 0.000 1.385 424 I CB -0.173 37.694 38.000 -0.221 0.000 1.064 424 I HN 0.142 nan 8.210 nan 0.000 0.414 425 M N 0.108 119.632 119.600 -0.128 0.000 2.213 425 M HA -0.152 4.327 4.480 -0.002 0.000 0.263 425 M C 1.570 177.977 176.300 0.179 0.000 1.062 425 M CA 1.510 56.832 55.300 0.037 0.000 1.105 425 M CB -1.281 31.354 32.600 0.059 0.000 1.385 425 M HN 0.291 nan 8.290 nan 0.000 0.417 426 N N 0.559 119.324 118.700 0.108 0.000 2.398 426 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 426 N C 0.157 175.747 175.510 0.133 0.000 1.122 426 N CA 0.122 53.238 53.050 0.111 0.000 0.866 426 N CB 0.250 38.780 38.487 0.071 0.000 0.970 426 N HN 0.392 nan 8.380 nan 0.000 0.462 427 D N 1.866 122.372 120.400 0.176 0.000 2.383 427 D HA -0.044 4.595 4.640 -0.002 0.000 0.252 427 D C 1.175 177.594 176.300 0.198 0.000 1.166 427 D CA 0.029 54.149 54.000 0.201 0.000 0.879 427 D CB 1.281 42.236 40.800 0.258 0.000 1.164 427 D HN 0.340 nan 8.370 nan 0.000 0.462 428 E N 3.496 123.779 120.200 0.139 0.000 2.153 428 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 428 E C 0.837 177.479 176.600 0.070 0.000 0.988 428 E CA 0.749 57.205 56.400 0.093 0.000 0.811 428 E CB -0.016 29.725 29.700 0.067 0.000 0.746 428 E HN 0.380 nan 8.360 nan 0.000 0.466 429 N N 0.478 119.208 118.700 0.050 0.000 2.171 429 N HA -0.103 4.636 4.740 -0.002 0.000 0.184 429 N C 1.644 177.115 175.510 -0.064 0.000 1.021 429 N CA 1.030 54.033 53.050 -0.078 0.000 0.854 429 N CB -0.426 37.891 38.487 -0.282 0.000 0.994 429 N HN 0.241 nan 8.380 nan 0.000 0.426 430 F N 2.366 122.236 119.950 -0.134 0.000 2.134 430 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 430 F C 2.425 178.211 175.800 -0.024 0.000 1.097 430 F CA 1.438 59.396 58.000 -0.070 0.000 1.264 430 F CB -0.060 38.938 39.000 -0.004 0.000 1.001 430 F HN 0.006 nan 8.300 nan 0.000 0.479 431 Q N -0.839 118.908 119.800 -0.088 0.000 2.124 431 Q HA -0.279 4.060 4.340 -0.002 0.000 0.202 431 Q C 2.276 178.161 176.000 -0.192 0.000 0.977 431 Q CA 1.686 57.380 55.803 -0.181 0.000 0.850 431 Q CB -0.583 28.151 28.738 -0.007 0.000 0.901 431 Q HN 0.591 nan 8.270 nan 0.000 0.429 432 H N -0.222 118.740 119.070 -0.180 0.000 2.357 432 H HA -0.016 4.539 4.556 -0.002 0.000 0.301 432 H C 0.669 175.879 175.328 -0.197 0.000 1.082 432 H CA 1.597 57.551 56.048 -0.156 0.000 1.342 432 H CB 0.163 29.861 29.762 -0.106 0.000 1.389 432 H HN 0.287 nan 8.280 nan 0.000 0.511 433 G N -1.996 106.721 108.800 -0.139 0.000 2.662 433 G HA2 0.092 4.050 3.960 -0.002 0.000 0.686 433 G HA3 0.092 4.050 3.960 -0.002 0.000 0.686 433 G C 0.616 175.506 174.900 -0.018 0.000 1.271 433 G CA 0.210 45.196 45.100 -0.191 0.000 0.816 433 G HN 1.041 nan 8.290 nan 0.000 0.608 434 G N -1.353 107.440 108.800 -0.012 0.000 2.147 434 G HA2 0.167 4.126 3.960 -0.002 0.000 0.244 434 G HA3 0.167 4.126 3.960 -0.002 0.000 0.244 434 G C 0.978 175.907 174.900 0.049 0.000 1.005 434 G CA 1.432 46.561 45.100 0.049 0.000 0.713 434 G HN 2.801 nan 8.290 nan 0.000 0.515 435 T N -0.571 113.986 114.554 0.005 0.000 2.932 435 T HA 0.453 4.802 4.350 -0.002 0.000 0.312 435 T C 0.754 175.498 174.700 0.074 0.000 1.071 435 T CA 0.274 62.349 62.100 -0.042 0.000 1.128 435 T CB 1.337 70.064 68.868 -0.235 0.000 0.984 435 T HN 0.978 nan 8.240 nan 0.000 0.549 436 N N 1.611 120.380 118.700 0.115 0.000 2.448 436 N HA 0.250 4.989 4.740 -0.002 0.000 0.274 436 N C 1.273 176.841 175.510 0.096 0.000 1.239 436 N CA -0.948 52.172 53.050 0.118 0.000 0.982 436 N CB 0.116 38.679 38.487 0.126 0.000 1.199 436 N HN 0.800 nan 8.380 nan 0.000 0.576 437 I N -4.027 116.523 120.570 -0.033 0.000 2.916 437 I HA -0.048 4.120 4.170 -0.002 0.000 0.267 437 I C 0.473 176.448 176.117 -0.236 0.000 1.263 437 I CA 1.056 62.270 61.300 -0.143 0.000 1.471 437 I CB -0.453 37.429 38.000 -0.197 0.000 1.089 437 I HN 0.413 nan 8.210 nan 0.000 0.468 438 H N -0.910 118.222 119.070 0.104 0.000 2.586 438 H HA 0.066 4.620 4.556 -0.003 0.000 0.273 438 H C 1.469 176.836 175.328 0.065 0.000 0.997 438 H CA 0.276 56.362 56.048 0.064 0.000 1.177 438 H CB -0.060 29.740 29.762 0.062 0.000 1.471 438 H HN 0.432 nan 8.280 nan 0.000 0.538 439 Y N 1.723 122.082 120.300 0.098 0.000 2.114 439 Y HA -0.220 4.330 4.550 -0.001 0.000 0.284 439 Y C 2.379 178.308 175.900 0.048 0.000 1.143 439 Y CA 1.120 59.267 58.100 0.080 0.000 1.135 439 Y CB -0.331 38.178 38.460 0.082 0.000 0.980 439 Y HN 0.108 nan 8.280 nan 0.000 0.499 440 L N 0.781 122.007 121.223 0.005 0.000 2.017 440 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 440 L C 2.052 178.822 176.870 -0.167 0.000 1.073 440 L CA 2.139 56.923 54.840 -0.094 0.000 0.745 440 L CB -0.873 41.178 42.059 -0.014 0.000 0.894 440 L HN 0.303 nan 8.230 nan 0.000 0.432 441 E N -0.857 119.271 120.200 -0.120 0.000 2.153 441 E HA -0.236 4.112 4.350 -0.002 0.000 0.194 441 E C 2.066 178.595 176.600 -0.118 0.000 0.988 441 E CA 1.005 57.336 56.400 -0.115 0.000 0.811 441 E CB 0.037 29.686 29.700 -0.085 0.000 0.746 441 E HN 0.294 nan 8.360 nan 0.000 0.466 442 K N 1.049 121.360 120.400 -0.148 0.000 2.025 442 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 442 K C 1.883 178.346 176.600 -0.228 0.000 1.049 442 K CA 1.122 57.310 56.287 -0.165 0.000 0.933 442 K CB -0.129 32.281 32.500 -0.150 0.000 0.714 442 K HN -0.072 nan 8.250 nan 0.000 0.438 443 K N 0.620 120.774 120.400 -0.411 0.000 2.044 443 K HA -0.145 4.173 4.320 -0.002 0.000 0.210 443 K C 1.688 178.200 176.600 -0.145 0.000 1.049 443 K CA 1.529 57.615 56.287 -0.335 0.000 0.927 443 K CB -0.161 32.075 32.500 -0.441 0.000 0.713 443 K HN 0.092 nan 8.250 nan 0.000 0.443 444 L N -0.213 120.942 121.223 -0.115 0.000 2.478 444 L HA 0.075 4.413 4.340 -0.002 0.000 0.223 444 L C 1.153 178.011 176.870 -0.019 0.000 1.140 444 L CA 0.541 55.363 54.840 -0.031 0.000 0.842 444 L CB -0.215 41.845 42.059 0.002 0.000 0.953 444 L HN 0.627 nan 8.230 nan 0.000 0.452 445 G N 0.811 109.582 108.800 -0.048 0.000 2.221 445 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.265 445 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.265 445 G C 0.157 175.045 174.900 -0.019 0.000 1.041 445 G CA 0.110 45.192 45.100 -0.031 0.000 0.807 445 G HN 0.238 nan 8.290 nan 0.000 0.502 446 L N 0.000 121.204 121.223 -0.032 0.000 2.949 446 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 446 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 446 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502