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 2w6p_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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 2.790 124.019 121.223 0.009 0.000 2.513 2 L HA 0.120 4.458 4.340 -0.003 0.000 0.272 2 L C 0.792 177.673 176.870 0.018 0.000 1.187 2 L CA 0.189 55.038 54.840 0.015 0.000 0.895 2 L CB 0.026 42.095 42.059 0.017 0.000 1.147 2 L HN 0.879 nan 8.230 nan 0.000 0.483 3 D N 2.454 122.867 120.400 0.022 0.000 2.117 3 D HA -0.093 4.545 4.640 -0.003 0.000 0.198 3 D C 0.521 176.836 176.300 0.025 0.000 0.982 3 D CA 1.435 55.448 54.000 0.022 0.000 0.828 3 D CB 0.409 41.224 40.800 0.024 0.000 0.967 3 D HN 0.483 nan 8.370 nan 0.000 0.464 4 K N -0.469 119.951 120.400 0.033 0.000 2.569 4 K HA 0.367 4.685 4.320 -0.003 0.000 0.259 4 K C -1.675 174.947 176.600 0.037 0.000 0.932 4 K CA -0.817 55.489 56.287 0.033 0.000 0.833 4 K CB 1.232 33.754 32.500 0.036 0.000 1.340 4 K HN 0.153 nan 8.250 nan 0.000 0.429 5 I N 0.045 120.631 120.570 0.027 0.000 2.865 5 I HA 0.531 4.699 4.170 -0.003 0.000 0.302 5 I C -1.110 175.014 176.117 0.011 0.000 1.140 5 I CA -1.116 60.197 61.300 0.022 0.000 1.021 5 I CB 2.206 40.223 38.000 0.029 0.000 1.233 5 I HN 0.175 nan 8.210 nan 0.000 0.427 6 V N 5.742 125.653 119.914 -0.006 0.000 2.461 6 V HA 0.319 4.437 4.120 -0.003 0.000 0.275 6 V C 0.330 176.435 176.094 0.018 0.000 1.047 6 V CA -0.230 62.066 62.300 -0.006 0.000 0.955 6 V CB 1.171 32.967 31.823 -0.045 0.000 0.988 6 V HN 0.496 nan 8.190 nan 0.000 0.471 7 I N 4.718 125.301 120.570 0.023 0.000 2.281 7 I HA 0.324 4.492 4.170 -0.003 0.000 0.293 7 I C 0.891 177.010 176.117 0.004 0.000 1.085 7 I CA 0.003 61.297 61.300 -0.009 0.000 1.257 7 I CB 0.980 38.951 38.000 -0.048 0.000 1.430 7 I HN 0.680 nan 8.210 nan 0.000 0.489 8 A N 6.244 129.073 122.820 0.014 0.000 3.168 8 A HA 0.380 4.698 4.320 -0.003 0.000 0.260 8 A C 0.119 177.679 177.584 -0.039 0.000 1.598 8 A CA -0.039 52.016 52.037 0.029 0.000 1.285 8 A CB -0.513 18.546 19.000 0.097 0.000 1.149 8 A HN 0.773 nan 8.150 nan 0.000 0.630 9 N N 0.133 118.759 118.700 -0.123 0.000 3.441 9 N HA 0.402 5.141 4.740 -0.003 0.000 0.313 9 N C -1.002 174.229 175.510 -0.464 0.000 1.526 9 N CA -0.326 52.532 53.050 -0.321 0.000 0.871 9 N CB 1.189 39.520 38.487 -0.260 0.000 1.779 9 N HN 0.656 nan 8.380 nan 0.000 0.529 10 R N -0.925 119.237 120.500 -0.563 0.000 2.844 10 R HA 0.690 5.028 4.340 -0.003 0.000 0.264 10 R C 0.539 176.521 176.300 -0.529 0.000 1.077 10 R CA -0.017 55.764 56.100 -0.532 0.000 0.953 10 R CB 0.115 29.938 30.300 -0.795 0.000 1.272 10 R HN 0.692 nan 8.270 nan 0.000 0.447 11 G N 0.837 109.294 108.800 -0.571 0.000 2.582 11 G HA2 -0.459 3.499 3.960 -0.003 0.000 0.288 11 G HA3 -0.459 3.499 3.960 -0.003 0.000 0.288 11 G C 0.709 175.230 174.900 -0.632 0.000 1.247 11 G CA 0.843 45.337 45.100 -1.010 0.000 0.972 11 G HN 0.998 nan 8.290 nan 0.000 0.557 12 E N -0.544 119.463 120.200 -0.322 0.000 2.106 12 E HA -0.021 4.327 4.350 -0.003 0.000 0.192 12 E C 2.577 179.074 176.600 -0.170 0.000 0.984 12 E CA 1.486 57.834 56.400 -0.087 0.000 0.806 12 E CB -0.069 29.634 29.700 0.004 0.000 0.750 12 E HN 0.534 nan 8.360 nan 0.000 0.458 13 I N 1.788 122.213 120.570 -0.242 0.000 2.394 13 I HA -0.132 4.036 4.170 -0.003 0.000 0.251 13 I C 2.316 178.198 176.117 -0.393 0.000 1.136 13 I CA 1.167 62.282 61.300 -0.308 0.000 1.425 13 I CB -0.367 37.241 38.000 -0.653 0.000 1.079 13 I HN 0.225 nan 8.210 nan 0.000 0.425 14 A N 0.055 122.563 122.820 -0.519 0.000 1.902 14 A HA -0.200 4.119 4.320 -0.003 0.000 0.217 14 A C 2.228 179.496 177.584 -0.528 0.000 1.181 14 A CA 1.903 53.513 52.037 -0.711 0.000 0.623 14 A CB -1.120 17.062 19.000 -1.363 0.000 0.818 14 A HN 0.468 nan 8.150 nan 0.000 0.443 15 L N -0.155 120.857 121.223 -0.352 0.000 2.046 15 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 15 L C 2.404 179.213 176.870 -0.103 0.000 1.077 15 L CA 2.476 57.243 54.840 -0.121 0.000 0.747 15 L CB -0.700 41.331 42.059 -0.047 0.000 0.896 15 L HN 0.446 nan 8.230 nan 0.000 0.432 16 R N 0.014 120.440 120.500 -0.122 0.000 2.083 16 R HA -0.151 4.187 4.340 -0.003 0.000 0.237 16 R C 2.132 178.371 176.300 -0.102 0.000 1.137 16 R CA 2.250 58.307 56.100 -0.071 0.000 0.951 16 R CB -0.750 29.541 30.300 -0.016 0.000 0.851 16 R HN 0.521 nan 8.270 nan 0.000 0.434 17 I N 0.127 120.579 120.570 -0.197 0.000 2.286 17 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 17 I C 2.270 178.309 176.117 -0.131 0.000 1.104 17 I CA 0.873 62.031 61.300 -0.238 0.000 1.397 17 I CB -0.258 37.480 38.000 -0.437 0.000 1.072 17 I HN 0.223 nan 8.210 nan 0.000 0.417 18 L N 0.907 122.067 121.223 -0.104 0.000 2.042 18 L HA -0.226 4.113 4.340 -0.003 0.000 0.210 18 L C 2.788 179.647 176.870 -0.018 0.000 1.076 18 L CA 1.683 56.503 54.840 -0.033 0.000 0.749 18 L CB -0.320 41.750 42.059 0.018 0.000 0.893 18 L HN 0.083 nan 8.230 nan 0.000 0.432 19 R N -0.300 120.187 120.500 -0.021 0.000 2.083 19 R HA -0.172 4.167 4.340 -0.003 0.000 0.237 19 R C 2.328 178.625 176.300 -0.005 0.000 1.137 19 R CA 1.415 57.511 56.100 -0.006 0.000 0.951 19 R CB -0.703 29.597 30.300 -0.000 0.000 0.851 19 R HN 0.571 nan 8.270 nan 0.000 0.434 20 A N 0.652 123.463 122.820 -0.014 0.000 1.902 20 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 20 A C 2.453 180.035 177.584 -0.003 0.000 1.181 20 A CA 1.483 53.516 52.037 -0.007 0.000 0.623 20 A CB -0.834 18.158 19.000 -0.014 0.000 0.818 20 A HN 0.455 nan 8.150 nan 0.000 0.443 21 C N -0.588 118.707 119.300 -0.008 0.000 2.432 21 C HA -0.100 4.358 4.460 -0.003 0.000 0.277 21 C C 2.728 177.720 174.990 0.005 0.000 1.249 21 C CA 1.336 60.354 59.018 0.001 0.000 1.725 21 C CB -1.064 26.676 27.740 -0.000 0.000 2.028 21 C HN 0.616 nan 8.230 nan 0.000 0.477 22 K N 0.633 121.035 120.400 0.004 0.000 2.063 22 K HA -0.196 4.122 4.320 -0.003 0.000 0.208 22 K C 1.884 178.488 176.600 0.007 0.000 1.048 22 K CA 1.601 57.892 56.287 0.006 0.000 0.928 22 K CB -0.298 32.206 32.500 0.007 0.000 0.713 22 K HN 0.618 nan 8.250 nan 0.000 0.442 23 E N 0.609 120.813 120.200 0.007 0.000 2.118 23 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 23 E C 1.695 178.299 176.600 0.007 0.000 0.992 23 E CA 0.921 57.326 56.400 0.008 0.000 0.804 23 E CB -0.019 29.687 29.700 0.009 0.000 0.741 23 E HN 0.266 nan 8.360 nan 0.000 0.458 24 L N -0.534 120.693 121.223 0.007 0.000 2.592 24 L HA 0.172 4.511 4.340 -0.003 0.000 0.227 24 L C 1.182 178.057 176.870 0.007 0.000 1.127 24 L CA 0.201 55.046 54.840 0.007 0.000 0.884 24 L CB 0.201 42.265 42.059 0.008 0.000 1.065 24 L HN 0.249 nan 8.230 nan 0.000 0.457 25 G N 1.210 110.014 108.800 0.008 0.000 2.176 25 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.252 25 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.252 25 G C 0.137 175.042 174.900 0.009 0.000 1.024 25 G CA -0.133 44.971 45.100 0.008 0.000 0.755 25 G HN 0.311 nan 8.290 nan 0.000 0.507 26 I N 0.460 121.036 120.570 0.010 0.000 2.342 26 I HA 0.256 4.424 4.170 -0.003 0.000 0.291 26 I C 0.885 177.010 176.117 0.013 0.000 1.010 26 I CA -0.583 60.724 61.300 0.013 0.000 1.308 26 I CB 1.005 39.014 38.000 0.014 0.000 1.400 26 I HN -0.009 nan 8.210 nan 0.000 0.488 27 K N 4.161 124.570 120.400 0.015 0.000 2.382 27 K HA 0.221 4.540 4.320 -0.003 0.000 0.275 27 K C 0.054 176.665 176.600 0.018 0.000 1.009 27 K CA -0.157 56.140 56.287 0.015 0.000 0.970 27 K CB 0.570 33.080 32.500 0.017 0.000 0.934 27 K HN 0.664 nan 8.250 nan 0.000 0.479 28 T N -1.629 112.936 114.554 0.018 0.000 2.823 28 T HA 0.468 4.817 4.350 -0.003 0.000 0.279 28 T C -0.363 174.352 174.700 0.025 0.000 0.998 28 T CA -0.967 61.146 62.100 0.023 0.000 0.994 28 T CB 1.181 70.066 68.868 0.028 0.000 0.960 28 T HN 0.135 nan 8.240 nan 0.000 0.448 29 V N 2.388 122.319 119.914 0.028 0.000 2.350 29 V HA 0.681 4.799 4.120 -0.003 0.000 0.285 29 V C 0.330 176.457 176.094 0.054 0.000 1.014 29 V CA -1.033 61.284 62.300 0.028 0.000 0.831 29 V CB 1.000 32.829 31.823 0.009 0.000 1.000 29 V HN 1.235 nan 8.190 nan 0.000 0.433 30 A N 5.489 128.352 122.820 0.071 0.000 2.294 30 A HA 0.685 5.003 4.320 -0.003 0.000 0.316 30 A C -0.026 177.653 177.584 0.158 0.000 1.359 30 A CA -0.452 51.661 52.037 0.127 0.000 0.956 30 A CB 0.545 19.547 19.000 0.003 0.000 1.155 30 A HN 1.173 nan 8.150 nan 0.000 0.544 31 V N 2.278 122.270 119.914 0.130 0.000 2.546 31 V HA 0.782 4.901 4.120 -0.003 0.000 0.284 31 V C -0.340 175.833 176.094 0.132 0.000 1.050 31 V CA -0.253 62.069 62.300 0.038 0.000 0.981 31 V CB 0.153 31.951 31.823 -0.041 0.000 0.990 31 V HN 1.081 nan 8.190 nan 0.000 0.474 32 H N 1.399 120.434 119.070 -0.057 0.000 3.046 32 H HA 0.770 5.324 4.556 -0.003 0.000 0.361 32 H C -0.171 175.025 175.328 -0.221 0.000 1.235 32 H CA -0.182 55.843 56.048 -0.038 0.000 1.146 32 H CB 1.058 30.840 29.762 0.034 0.000 1.859 32 H HN 0.914 nan 8.280 nan 0.000 0.548 33 S N 0.584 116.155 115.700 -0.216 0.000 2.608 33 S HA 0.080 4.548 4.470 -0.003 0.000 0.261 33 S C 1.307 175.955 174.600 0.079 0.000 1.314 33 S CA -0.114 57.979 58.200 -0.178 0.000 0.992 33 S CB 0.918 64.080 63.200 -0.063 0.000 0.935 33 S HN 1.069 nan 8.310 nan 0.000 0.564 34 S N 0.495 116.205 115.700 0.016 0.000 2.447 34 S HA -0.023 4.445 4.470 -0.003 0.000 0.233 34 S C 1.675 176.353 174.600 0.131 0.000 1.006 34 S CA 0.500 58.744 58.200 0.073 0.000 0.957 34 S CB -0.943 62.258 63.200 0.002 0.000 0.773 34 S HN 1.120 nan 8.310 nan 0.000 0.507 35 A N 0.791 123.709 122.820 0.163 0.000 2.208 35 A HA 0.188 4.506 4.320 -0.003 0.000 0.209 35 A C 1.155 178.918 177.584 0.297 0.000 1.161 35 A CA 0.643 52.822 52.037 0.237 0.000 0.782 35 A CB -0.056 19.129 19.000 0.308 0.000 0.816 35 A HN 0.408 nan 8.150 nan 0.000 0.477 36 D N -0.931 119.646 120.400 0.295 0.000 2.538 36 D HA 0.167 4.805 4.640 -0.003 0.000 0.231 36 D C 1.396 177.754 176.300 0.097 0.000 1.229 36 D CA -0.068 54.091 54.000 0.265 0.000 0.828 36 D CB 0.121 41.101 40.800 0.299 0.000 1.035 36 D HN 0.348 nan 8.370 nan 0.000 0.495 37 R N 0.261 120.803 120.500 0.070 0.000 2.152 37 R HA -0.046 4.292 4.340 -0.003 0.000 0.232 37 R C 0.290 176.529 176.300 -0.102 0.000 1.117 37 R CA 0.885 56.905 56.100 -0.134 0.000 0.981 37 R CB 0.234 30.543 30.300 0.015 0.000 0.870 37 R HN 0.030 nan 8.270 nan 0.000 0.451 38 D N 0.334 120.780 120.400 0.077 0.000 2.463 38 D HA 0.103 4.742 4.640 -0.003 0.000 0.224 38 D C 0.012 176.479 176.300 0.278 0.000 1.174 38 D CA -0.010 54.094 54.000 0.174 0.000 0.829 38 D CB 0.257 41.222 40.800 0.275 0.000 0.993 38 D HN 0.104 nan 8.370 nan 0.000 0.497 39 L N 1.285 122.603 121.223 0.157 0.000 2.525 39 L HA -0.022 4.316 4.340 -0.003 0.000 0.278 39 L C 2.061 178.957 176.870 0.043 0.000 1.218 39 L CA 0.122 55.032 54.840 0.115 0.000 0.878 39 L CB 0.969 43.060 42.059 0.053 0.000 1.127 39 L HN -0.101 nan 8.230 nan 0.000 0.492 40 K N 2.453 122.921 120.400 0.112 0.000 2.044 40 K HA -0.258 4.060 4.320 -0.003 0.000 0.210 40 K C 2.124 178.728 176.600 0.007 0.000 1.049 40 K CA 2.049 58.371 56.287 0.058 0.000 0.927 40 K CB -0.118 32.442 32.500 0.101 0.000 0.713 40 K HN 0.831 nan 8.250 nan 0.000 0.443 41 H N -0.377 118.671 119.070 -0.036 0.000 2.423 41 H HA -0.057 4.497 4.556 -0.003 0.000 0.297 41 H C 1.902 177.199 175.328 -0.052 0.000 1.075 41 H CA 1.396 57.413 56.048 -0.052 0.000 1.342 41 H CB -0.566 29.151 29.762 -0.075 0.000 1.395 41 H HN 0.078 nan 8.280 nan 0.000 0.530 42 V N 2.028 121.457 119.914 -0.808 0.000 2.295 42 V HA -0.250 3.869 4.120 -0.003 0.000 0.246 42 V C 3.136 179.061 176.094 -0.281 0.000 1.049 42 V CA 1.689 63.633 62.300 -0.593 0.000 1.024 42 V CB -0.653 30.818 31.823 -0.586 0.000 0.648 42 V HN 0.297 nan 8.190 nan 0.000 0.447 43 L N -0.822 120.281 121.223 -0.200 0.000 2.191 43 L HA -0.131 4.208 4.340 -0.003 0.000 0.212 43 L C 2.118 178.934 176.870 -0.091 0.000 1.103 43 L CA 1.255 56.021 54.840 -0.124 0.000 0.769 43 L CB -0.418 41.575 42.059 -0.109 0.000 0.908 43 L HN 0.320 nan 8.230 nan 0.000 0.438 44 L N -0.695 120.480 121.223 -0.080 0.000 2.567 44 L HA 0.220 4.558 4.340 -0.003 0.000 0.225 44 L C 1.306 178.158 176.870 -0.029 0.000 1.119 44 L CA -0.504 54.311 54.840 -0.041 0.000 0.871 44 L CB -0.139 41.911 42.059 -0.014 0.000 1.036 44 L HN 0.104 nan 8.230 nan 0.000 0.459 45 A N -0.152 122.640 122.820 -0.046 0.000 2.332 45 A HA 0.094 4.412 4.320 -0.003 0.000 0.258 45 A C 0.671 178.247 177.584 -0.014 0.000 1.087 45 A CA -0.357 51.668 52.037 -0.019 0.000 0.802 45 A CB 0.335 19.320 19.000 -0.024 0.000 1.042 45 A HN 0.119 nan 8.150 nan 0.000 0.489 46 D N 0.262 120.661 120.400 -0.000 0.000 2.123 46 D HA -0.016 4.622 4.640 -0.003 0.000 0.200 46 D C 0.228 176.529 176.300 0.002 0.000 0.976 46 D CA 1.423 55.423 54.000 0.001 0.000 0.831 46 D CB 0.282 41.086 40.800 0.007 0.000 0.974 46 D HN 0.731 nan 8.370 nan 0.000 0.469 47 E N -0.670 119.534 120.200 0.006 0.000 2.367 47 E HA 0.410 4.758 4.350 -0.003 0.000 0.273 47 E C -0.685 175.927 176.600 0.020 0.000 0.903 47 E CA -0.573 55.834 56.400 0.011 0.000 0.764 47 E CB 2.560 32.268 29.700 0.013 0.000 1.252 47 E HN -0.039 nan 8.360 nan 0.000 0.446 48 T N -1.858 112.716 114.554 0.034 0.000 2.900 48 T HA 0.669 5.017 4.350 -0.003 0.000 0.295 48 T C -0.844 173.904 174.700 0.080 0.000 1.044 48 T CA -0.716 61.436 62.100 0.087 0.000 0.995 48 T CB 1.281 70.211 68.868 0.103 0.000 1.072 48 T HN 0.145 nan 8.240 nan 0.000 0.473 49 V N 1.897 121.840 119.914 0.050 0.000 2.524 49 V HA 0.391 4.509 4.120 -0.003 0.000 0.297 49 V C 0.183 176.055 176.094 -0.370 0.000 1.035 49 V CA -1.187 61.059 62.300 -0.090 0.000 0.867 49 V CB 1.371 33.143 31.823 -0.085 0.000 1.004 49 V HN 1.283 nan 8.190 nan 0.000 0.426 50 C N 7.005 126.035 119.300 -0.450 0.000 2.540 50 C HA 0.392 4.850 4.460 -0.003 0.000 0.377 50 C C 1.762 176.525 174.990 -0.379 0.000 1.274 50 C CA -0.242 58.375 59.018 -0.668 0.000 1.718 50 C CB -1.384 26.139 27.740 -0.361 0.000 2.391 50 C HN 0.878 nan 8.230 nan 0.000 0.565 51 I N 4.312 124.640 120.570 -0.402 0.000 3.883 51 I HA 0.493 4.661 4.170 -0.003 0.000 0.326 51 I C 0.910 176.876 176.117 -0.252 0.000 1.283 51 I CA 0.534 61.664 61.300 -0.284 0.000 1.161 51 I CB -0.446 37.380 38.000 -0.289 0.000 1.012 51 I HN 0.749 nan 8.210 nan 0.000 0.421 52 G N 1.428 110.072 108.800 -0.260 0.000 2.341 52 G HA2 0.224 4.182 3.960 -0.003 0.000 0.293 52 G HA3 0.224 4.182 3.960 -0.003 0.000 0.293 52 G C -3.291 171.500 174.900 -0.181 0.000 1.298 52 G CA -0.682 44.301 45.100 -0.196 0.000 0.868 52 G HN -0.092 nan 8.290 nan 0.000 0.540 53 P HA 0.421 nan 4.420 nan 0.000 0.277 53 P C 1.181 178.386 177.300 -0.158 0.000 1.276 53 P CA 0.739 63.758 63.100 -0.134 0.000 0.788 53 P CB 0.968 32.594 31.700 -0.122 0.000 1.114 54 A N 0.214 122.897 122.820 -0.228 0.000 1.892 54 A HA -0.048 4.270 4.320 -0.003 0.000 0.218 54 A C -1.101 176.328 177.584 -0.258 0.000 1.188 54 A CA 1.509 53.344 52.037 -0.336 0.000 0.631 54 A CB -2.655 15.727 19.000 -1.030 0.000 0.822 54 A HN 0.535 nan 8.150 nan 0.000 0.447 55 P HA 0.130 nan 4.420 nan 0.000 0.264 55 P C 0.588 177.918 177.300 0.051 0.000 1.193 55 P CA 0.421 63.463 63.100 -0.097 0.000 0.763 55 P CB 0.877 32.529 31.700 -0.080 0.000 0.810 56 S N 2.121 117.952 115.700 0.217 0.000 2.402 56 S HA -0.150 4.319 4.470 -0.003 0.000 0.233 56 S C 1.889 176.561 174.600 0.119 0.000 1.030 56 S CA 1.109 59.487 58.200 0.298 0.000 1.003 56 S CB -0.697 62.827 63.200 0.539 0.000 0.813 56 S HN 0.412 nan 8.310 nan 0.000 0.477 57 V N 1.607 121.573 119.914 0.087 0.000 2.469 57 V HA -0.145 3.973 4.120 -0.003 0.000 0.251 57 V C 1.617 177.699 176.094 -0.021 0.000 1.064 57 V CA 1.629 63.951 62.300 0.037 0.000 1.066 57 V CB -0.278 31.565 31.823 0.034 0.000 0.667 57 V HN 0.327 nan 8.190 nan 0.000 0.461 58 K N -0.181 120.190 120.400 -0.050 0.000 2.374 58 K HA 0.219 4.538 4.320 -0.003 0.000 0.196 58 K C 1.492 177.995 176.600 -0.162 0.000 1.023 58 K CA 0.863 57.095 56.287 -0.091 0.000 1.103 58 K CB 0.664 33.112 32.500 -0.087 0.000 0.848 58 K HN 0.734 nan 8.250 nan 0.000 0.528 59 S N -0.979 114.592 115.700 -0.216 0.000 3.517 59 S HA 0.062 4.531 4.470 -0.003 0.000 0.173 59 S C 1.554 175.854 174.600 -0.500 0.000 0.785 59 S CA -0.252 57.683 58.200 -0.441 0.000 0.932 59 S CB -0.593 62.221 63.200 -0.643 0.000 1.213 59 S HN 0.057 nan 8.310 nan 0.000 0.772 60 Y N 2.195 122.314 120.300 -0.303 0.000 2.571 60 Y HA 0.405 4.952 4.550 -0.004 0.000 0.294 60 Y C 1.681 177.351 175.900 -0.383 0.000 1.141 60 Y CA 0.302 58.060 58.100 -0.569 0.000 1.308 60 Y CB -0.467 37.150 38.460 -1.405 0.000 1.002 60 Y HN 0.230 nan 8.280 nan 0.000 0.551 61 L N -0.413 120.759 121.223 -0.086 0.000 2.728 61 L HA 0.153 4.491 4.340 -0.003 0.000 0.238 61 L C 0.554 177.359 176.870 -0.110 0.000 1.143 61 L CA -0.124 54.683 54.840 -0.055 0.000 0.937 61 L CB 0.010 42.107 42.059 0.063 0.000 1.225 61 L HN -0.010 nan 8.230 nan 0.000 0.507 62 N N 1.579 120.195 118.700 -0.140 0.000 2.663 62 N HA 0.163 4.901 4.740 -0.003 0.000 0.250 62 N C 1.014 176.466 175.510 -0.098 0.000 1.129 62 N CA 0.132 53.116 53.050 -0.110 0.000 0.995 62 N CB 0.516 38.927 38.487 -0.127 0.000 1.324 62 N HN 0.210 nan 8.380 nan 0.000 0.512 63 I N 3.670 124.203 120.570 -0.062 0.000 2.127 63 I HA -0.187 3.981 4.170 -0.003 0.000 0.241 63 I C -0.669 175.499 176.117 0.085 0.000 1.075 63 I CA 1.032 62.350 61.300 0.031 0.000 1.334 63 I CB -0.964 37.114 38.000 0.129 0.000 1.040 63 I HN 0.382 nan 8.210 nan 0.000 0.405 64 P HA -0.181 nan 4.420 nan 0.000 0.215 64 P C 1.453 178.758 177.300 0.008 0.000 1.153 64 P CA 1.908 65.031 63.100 0.037 0.000 0.853 64 P CB -0.059 31.651 31.700 0.018 0.000 0.788 65 A N -0.825 121.979 122.820 -0.028 0.000 1.898 65 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 65 A C 2.238 179.783 177.584 -0.064 0.000 1.181 65 A CA 1.389 53.389 52.037 -0.061 0.000 0.620 65 A CB -1.560 17.378 19.000 -0.103 0.000 0.819 65 A HN 0.115 nan 8.150 nan 0.000 0.442 66 I N -0.475 120.068 120.570 -0.046 0.000 2.202 66 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 66 I C 2.282 178.381 176.117 -0.031 0.000 1.091 66 I CA 1.206 62.490 61.300 -0.027 0.000 1.368 66 I CB -0.284 37.729 38.000 0.021 0.000 1.058 66 I HN 0.283 nan 8.210 nan 0.000 0.410 67 I N 0.107 120.687 120.570 0.017 0.000 2.226 67 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 67 I C 2.601 178.662 176.117 -0.093 0.000 1.100 67 I CA 1.210 62.473 61.300 -0.062 0.000 1.374 67 I CB -0.300 37.740 38.000 0.067 0.000 1.057 67 I HN 0.147 nan 8.210 nan 0.000 0.413 68 S N 0.819 116.502 115.700 -0.028 0.000 2.370 68 S HA -0.200 4.269 4.470 -0.003 0.000 0.226 68 S C 2.254 176.826 174.600 -0.046 0.000 1.033 68 S CA 1.389 59.580 58.200 -0.016 0.000 1.011 68 S CB -0.386 62.807 63.200 -0.013 0.000 0.852 68 S HN 0.560 nan 8.310 nan 0.000 0.457 69 A N 1.562 124.335 122.820 -0.078 0.000 1.902 69 A HA 0.114 4.433 4.320 -0.003 0.000 0.217 69 A C 2.366 179.884 177.584 -0.109 0.000 1.181 69 A CA 1.682 53.669 52.037 -0.083 0.000 0.623 69 A CB -1.079 17.868 19.000 -0.089 0.000 0.818 69 A HN 0.517 nan 8.150 nan 0.000 0.443 70 A N -0.044 122.643 122.820 -0.221 0.000 1.877 70 A HA -0.189 4.130 4.320 -0.003 0.000 0.216 70 A C 1.939 179.427 177.584 -0.160 0.000 1.186 70 A CA 1.634 53.446 52.037 -0.374 0.000 0.620 70 A CB -0.567 17.832 19.000 -1.002 0.000 0.822 70 A HN 0.632 nan 8.150 nan 0.000 0.443 71 E N -0.087 120.092 120.200 -0.035 0.000 2.038 71 E HA -0.219 4.130 4.350 -0.003 0.000 0.195 71 E C 2.055 178.723 176.600 0.113 0.000 1.000 71 E CA 1.679 58.209 56.400 0.217 0.000 0.803 71 E CB -0.535 29.287 29.700 0.203 0.000 0.750 71 E HN 0.904 nan 8.360 nan 0.000 0.448 72 I N -0.025 120.572 120.570 0.046 0.000 2.493 72 I HA -0.127 4.041 4.170 -0.003 0.000 0.254 72 I C 2.336 178.470 176.117 0.029 0.000 1.160 72 I CA 1.694 63.013 61.300 0.031 0.000 1.445 72 I CB -0.512 37.493 38.000 0.009 0.000 1.086 72 I HN -0.043 nan 8.210 nan 0.000 0.433 73 T N -1.985 112.583 114.554 0.023 0.000 3.081 73 T HA 0.363 4.711 4.350 -0.003 0.000 0.250 73 T C 1.582 176.309 174.700 0.045 0.000 1.100 73 T CA 0.298 62.412 62.100 0.023 0.000 1.038 73 T CB -0.128 68.744 68.868 0.007 0.000 0.962 73 T HN 0.763 nan 8.240 nan 0.000 0.516 74 G N 1.553 110.400 108.800 0.079 0.000 2.221 74 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.265 74 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.265 74 G C 0.266 175.239 174.900 0.121 0.000 1.041 74 G CA -0.061 45.103 45.100 0.107 0.000 0.807 74 G HN 1.153 nan 8.290 nan 0.000 0.502 75 A N -0.935 121.959 122.820 0.123 0.000 2.366 75 A HA 0.725 5.043 4.320 -0.003 0.000 0.249 75 A C 1.666 179.406 177.584 0.259 0.000 1.084 75 A CA 0.653 52.756 52.037 0.111 0.000 0.794 75 A CB 0.950 19.955 19.000 0.008 0.000 1.034 75 A HN 1.652 nan 8.150 nan 0.000 0.491 76 V N -2.204 117.831 119.914 0.201 0.000 3.621 76 V HA 0.632 4.750 4.120 -0.003 0.000 0.263 76 V C 0.575 176.820 176.094 0.252 0.000 1.272 76 V CA 0.929 63.373 62.300 0.240 0.000 1.080 76 V CB -0.852 31.034 31.823 0.106 0.000 0.816 76 V HN 1.680 nan 8.190 nan 0.000 0.451 77 A N 0.058 122.972 122.820 0.156 0.000 2.594 77 A HA 0.871 5.189 4.320 -0.003 0.000 0.291 77 A C -1.278 176.312 177.584 0.009 0.000 1.105 77 A CA -0.668 51.420 52.037 0.085 0.000 0.694 77 A CB 1.701 20.719 19.000 0.030 0.000 1.291 77 A HN 0.307 nan 8.150 nan 0.000 0.410 78 I N 1.720 122.271 120.570 -0.032 0.000 2.478 78 I HA 0.297 4.466 4.170 -0.003 0.000 0.287 78 I C -0.937 175.101 176.117 -0.131 0.000 1.042 78 I CA -0.509 60.764 61.300 -0.045 0.000 1.067 78 I CB 1.909 39.908 38.000 -0.002 0.000 1.233 78 I HN 0.717 nan 8.210 nan 0.000 0.431 79 H N 8.659 127.641 119.070 -0.146 0.000 2.556 79 H HA 0.338 4.892 4.556 -0.003 0.000 0.310 79 H C -2.059 173.181 175.328 -0.147 0.000 1.057 79 H CA -2.207 53.721 56.048 -0.200 0.000 1.264 79 H CB 2.026 31.698 29.762 -0.151 0.000 1.404 79 H HN 0.328 nan 8.280 nan 0.000 0.462 80 P HA 0.089 nan 4.420 nan 0.000 0.245 80 P C 0.866 178.255 177.300 0.147 0.000 1.206 80 P CA 0.950 64.138 63.100 0.148 0.000 0.781 80 P CB 0.761 32.569 31.700 0.179 0.000 0.994 81 G N 1.047 109.978 108.800 0.218 0.000 2.574 81 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.286 81 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.286 81 G C -0.521 174.422 174.900 0.071 0.000 1.212 81 G CA 0.559 45.641 45.100 -0.029 0.000 0.979 81 G HN 0.449 nan 8.290 nan 0.000 0.557 82 Y N -1.214 119.128 120.300 0.069 0.000 2.598 82 Y HA 0.705 5.253 4.550 -0.003 0.000 0.340 82 Y C 1.011 176.915 175.900 0.005 0.000 1.038 82 Y CA -0.450 57.681 58.100 0.052 0.000 1.100 82 Y CB 0.822 39.300 38.460 0.031 0.000 1.281 82 Y HN 2.549 nan 8.280 nan 0.000 0.488 83 G N 1.056 110.001 108.800 0.242 0.000 2.601 83 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.252 83 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.252 83 G C 0.016 174.935 174.900 0.032 0.000 1.294 83 G CA 0.409 45.513 45.100 0.006 0.000 0.912 83 G HN 1.244 nan 8.290 nan 0.000 0.574 84 F N -1.730 118.265 119.950 0.076 0.000 2.923 84 F HA -0.297 4.228 4.527 -0.003 0.000 0.242 84 F C 2.354 178.175 175.800 0.035 0.000 1.463 84 F CA 2.642 60.667 58.000 0.042 0.000 1.856 84 F CB -1.492 37.511 39.000 0.003 0.000 0.517 84 F HN 0.500 nan 8.300 nan 0.000 0.325 85 L N 0.117 121.480 121.223 0.234 0.000 2.667 85 L HA 0.163 4.501 4.340 -0.003 0.000 0.232 85 L C 1.909 178.974 176.870 0.325 0.000 1.138 85 L CA 0.685 55.597 54.840 0.120 0.000 0.921 85 L CB -0.283 41.575 42.059 -0.335 0.000 1.180 85 L HN 0.538 nan 8.230 nan 0.000 0.487 86 S N -0.526 115.364 115.700 0.317 0.000 2.419 86 S HA -0.108 4.360 4.470 -0.003 0.000 0.233 86 S C 1.322 176.140 174.600 0.363 0.000 1.016 86 S CA 0.888 59.315 58.200 0.379 0.000 0.974 86 S CB -0.065 63.295 63.200 0.268 0.000 0.786 86 S HN 0.391 nan 8.310 nan 0.000 0.492 87 E N 1.488 121.834 120.200 0.243 0.000 2.496 87 E HA 0.238 4.586 4.350 -0.003 0.000 0.200 87 E C -0.509 176.168 176.600 0.129 0.000 1.016 87 E CA -0.181 56.320 56.400 0.168 0.000 0.962 87 E CB -0.165 29.605 29.700 0.115 0.000 1.071 87 E HN 0.437 nan 8.360 nan 0.000 0.457 88 N N 1.220 120.023 118.700 0.172 0.000 2.469 88 N HA 0.161 4.899 4.740 -0.003 0.000 0.239 88 N C 0.623 176.175 175.510 0.070 0.000 1.053 88 N CA 0.035 53.169 53.050 0.140 0.000 0.937 88 N CB 1.249 39.847 38.487 0.185 0.000 1.163 88 N HN -0.026 nan 8.380 nan 0.000 0.509 89 A N 4.329 127.151 122.820 0.004 0.000 1.930 89 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 89 A C 1.843 179.379 177.584 -0.081 0.000 1.175 89 A CA 1.028 53.016 52.037 -0.082 0.000 0.627 89 A CB -0.212 18.756 19.000 -0.054 0.000 0.815 89 A HN 0.651 nan 8.150 nan 0.000 0.443 90 N N -0.731 117.969 118.700 -0.000 0.000 2.104 90 N HA -0.155 4.584 4.740 -0.003 0.000 0.190 90 N C 1.378 176.920 175.510 0.053 0.000 1.024 90 N CA 1.524 54.587 53.050 0.021 0.000 0.853 90 N CB -0.626 37.893 38.487 0.053 0.000 1.008 90 N HN 0.524 nan 8.380 nan 0.000 0.424 91 F N 1.705 121.618 119.950 -0.061 0.000 2.102 91 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 91 F C 2.182 177.904 175.800 -0.129 0.000 1.105 91 F CA 1.303 59.279 58.000 -0.040 0.000 1.239 91 F CB -0.763 38.255 39.000 0.031 0.000 0.991 91 F HN 0.040 nan 8.300 nan 0.000 0.474 92 A N -0.099 122.397 122.820 -0.540 0.000 1.908 92 A HA -0.272 4.046 4.320 -0.003 0.000 0.218 92 A C 2.231 179.512 177.584 -0.505 0.000 1.181 92 A CA 2.012 53.447 52.037 -1.003 0.000 0.627 92 A CB -1.132 17.086 19.000 -1.304 0.000 0.818 92 A HN 0.567 nan 8.150 nan 0.000 0.445 93 E N -0.644 119.373 120.200 -0.304 0.000 2.051 93 E HA -0.246 4.103 4.350 -0.003 0.000 0.192 93 E C 2.308 178.832 176.600 -0.126 0.000 0.991 93 E CA 1.532 57.829 56.400 -0.171 0.000 0.799 93 E CB -0.139 29.497 29.700 -0.105 0.000 0.748 93 E HN 0.760 nan 8.360 nan 0.000 0.449 94 Q N -0.311 119.424 119.800 -0.109 0.000 2.084 94 Q HA -0.155 4.183 4.340 -0.003 0.000 0.202 94 Q C 2.295 178.260 176.000 -0.057 0.000 0.978 94 Q CA 1.454 57.229 55.803 -0.047 0.000 0.844 94 Q CB 0.068 28.824 28.738 0.029 0.000 0.898 94 Q HN 0.199 nan 8.270 nan 0.000 0.426 95 V N 1.314 121.113 119.914 -0.192 0.000 2.295 95 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 95 V C 2.160 178.276 176.094 0.036 0.000 1.049 95 V CA 1.796 64.039 62.300 -0.096 0.000 1.024 95 V CB -0.462 31.209 31.823 -0.253 0.000 0.648 95 V HN 0.334 nan 8.190 nan 0.000 0.447 96 E N 0.002 120.175 120.200 -0.044 0.000 2.072 96 E HA -0.220 4.128 4.350 -0.003 0.000 0.191 96 E C 2.320 178.897 176.600 -0.038 0.000 0.985 96 E CA 1.162 57.544 56.400 -0.030 0.000 0.801 96 E CB -0.379 29.285 29.700 -0.060 0.000 0.750 96 E HN 0.533 nan 8.360 nan 0.000 0.452 97 R N 0.726 121.204 120.500 -0.038 0.000 2.120 97 R HA -0.053 4.285 4.340 -0.003 0.000 0.234 97 R C 1.964 178.247 176.300 -0.028 0.000 1.123 97 R CA 1.417 57.497 56.100 -0.032 0.000 0.975 97 R CB 0.018 30.304 30.300 -0.023 0.000 0.866 97 R HN -0.049 nan 8.270 nan 0.000 0.446 98 S N -0.987 114.720 115.700 0.012 0.000 2.561 98 S HA 0.123 4.591 4.470 -0.003 0.000 0.225 98 S C 1.003 175.470 174.600 -0.223 0.000 0.977 98 S CA 0.716 58.931 58.200 0.025 0.000 0.926 98 S CB 0.809 64.163 63.200 0.257 0.000 0.769 98 S HN 0.722 nan 8.310 nan 0.000 0.533 99 G N 0.620 109.277 108.800 -0.239 0.000 2.159 99 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.227 99 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.227 99 G C -0.104 174.488 174.900 -0.513 0.000 0.986 99 G CA -0.477 44.392 45.100 -0.385 0.000 0.651 99 G HN 0.406 nan 8.290 nan 0.000 0.523 100 F N 0.230 120.165 119.950 -0.025 0.000 2.440 100 F HA 0.731 5.256 4.527 -0.002 0.000 0.328 100 F C 1.026 176.814 175.800 -0.019 0.000 1.070 100 F CA -1.381 56.607 58.000 -0.020 0.000 1.011 100 F CB 1.007 39.997 39.000 -0.016 0.000 1.226 100 F HN -0.072 nan 8.300 nan 0.000 0.491 101 I N 2.320 122.997 120.570 0.179 0.000 2.371 101 I HA 0.093 4.261 4.170 -0.003 0.000 0.290 101 I C -0.560 175.615 176.117 0.097 0.000 1.028 101 I CA -0.278 61.079 61.300 0.095 0.000 1.345 101 I CB 0.518 38.543 38.000 0.042 0.000 1.407 101 I HN 0.414 nan 8.210 nan 0.000 0.501 102 F N 7.619 127.528 119.950 -0.068 0.000 2.424 102 F HA 0.358 4.883 4.527 -0.003 0.000 0.356 102 F C 0.332 176.060 175.800 -0.120 0.000 1.110 102 F CA -0.737 57.194 58.000 -0.114 0.000 1.161 102 F CB 0.539 39.445 39.000 -0.158 0.000 1.115 102 F HN 0.216 nan 8.300 nan 0.000 0.507 103 I N 7.097 127.279 120.570 -0.648 0.000 2.349 103 I HA 0.341 4.510 4.170 -0.003 0.000 0.302 103 I C 0.640 176.379 176.117 -0.630 0.000 1.180 103 I CA 0.230 61.180 61.300 -0.584 0.000 1.405 103 I CB -1.344 36.211 38.000 -0.743 0.000 1.474 103 I HN 0.760 nan 8.210 nan 0.000 0.632 104 G N 7.909 116.593 108.800 -0.193 0.000 2.321 104 G HA2 0.408 4.366 3.960 -0.003 0.000 0.296 104 G HA3 0.408 4.366 3.960 -0.003 0.000 0.296 104 G C -3.335 171.597 174.900 0.054 0.000 1.287 104 G CA -0.577 44.545 45.100 0.037 0.000 0.846 104 G HN 0.202 nan 8.290 nan 0.000 0.508 105 P HA 0.320 nan 4.420 nan 0.000 0.286 105 P C -0.477 176.772 177.300 -0.085 0.000 1.293 105 P CA -0.496 62.482 63.100 -0.205 0.000 0.770 105 P CB 0.422 31.873 31.700 -0.415 0.000 1.206 106 K N -0.172 120.153 120.400 -0.124 0.000 2.469 106 K HA 0.107 4.425 4.320 -0.003 0.000 0.274 106 K C 1.522 178.051 176.600 -0.119 0.000 0.983 106 K CA 0.270 56.497 56.287 -0.100 0.000 0.974 106 K CB -0.137 32.313 32.500 -0.084 0.000 0.913 106 K HN 0.472 nan 8.250 nan 0.000 0.493 107 A N 3.725 126.451 122.820 -0.155 0.000 1.917 107 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 107 A C 1.908 179.429 177.584 -0.106 0.000 1.182 107 A CA 1.994 53.923 52.037 -0.180 0.000 0.633 107 A CB -0.390 18.495 19.000 -0.191 0.000 0.819 107 A HN 0.860 nan 8.150 nan 0.000 0.448 108 E N -1.045 119.109 120.200 -0.077 0.000 2.160 108 E HA -0.132 4.216 4.350 -0.003 0.000 0.195 108 E C 2.022 178.603 176.600 -0.032 0.000 0.991 108 E CA 1.599 57.970 56.400 -0.048 0.000 0.810 108 E CB -0.249 29.427 29.700 -0.039 0.000 0.742 108 E HN 0.669 nan 8.360 nan 0.000 0.466 109 T N 0.849 115.383 114.554 -0.033 0.000 2.812 109 T HA -0.058 4.290 4.350 -0.003 0.000 0.264 109 T C 1.945 176.659 174.700 0.024 0.000 1.042 109 T CA 0.701 62.804 62.100 0.005 0.000 1.140 109 T CB -0.135 68.727 68.868 -0.011 0.000 0.870 109 T HN 0.104 nan 8.240 nan 0.000 0.445 110 I N 0.937 121.504 120.570 -0.005 0.000 2.208 110 I HA -0.227 3.942 4.170 -0.003 0.000 0.245 110 I C 2.807 178.924 176.117 -0.000 0.000 1.097 110 I CA 1.405 62.710 61.300 0.009 0.000 1.363 110 I CB -0.357 37.624 38.000 -0.033 0.000 1.051 110 I HN 0.124 nan 8.210 nan 0.000 0.413 111 R N 0.864 121.351 120.500 -0.020 0.000 2.081 111 R HA -0.207 4.131 4.340 -0.003 0.000 0.235 111 R C 2.380 178.672 176.300 -0.014 0.000 1.131 111 R CA 1.447 57.536 56.100 -0.019 0.000 0.960 111 R CB -0.284 30.001 30.300 -0.025 0.000 0.856 111 R HN 0.225 nan 8.270 nan 0.000 0.436 112 L N 0.576 121.793 121.223 -0.010 0.000 2.012 112 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 112 L C 1.959 178.822 176.870 -0.012 0.000 1.073 112 L CA 1.903 56.736 54.840 -0.011 0.000 0.748 112 L CB -0.356 41.701 42.059 -0.004 0.000 0.891 112 L HN 0.239 nan 8.230 nan 0.000 0.431 113 M N -0.617 118.984 119.600 0.001 0.000 2.394 113 M HA 0.051 4.530 4.480 -0.003 0.000 0.264 113 M C 2.165 178.456 176.300 -0.015 0.000 1.073 113 M CA 1.192 56.491 55.300 -0.002 0.000 1.111 113 M CB -2.083 30.522 32.600 0.009 0.000 1.401 113 M HN 0.432 nan 8.290 nan 0.000 0.448 114 G N -0.290 108.500 108.800 -0.018 0.000 2.650 114 G HA2 -0.119 3.840 3.960 -0.003 0.000 0.214 114 G HA3 -0.119 3.840 3.960 -0.003 0.000 0.214 114 G C 0.252 175.115 174.900 -0.061 0.000 1.136 114 G CA 0.157 45.233 45.100 -0.039 0.000 0.789 114 G HN 0.417 nan 8.290 nan 0.000 0.536 115 D N -0.151 120.220 120.400 -0.048 0.000 2.467 115 D HA 0.317 4.955 4.640 -0.003 0.000 0.220 115 D C 1.243 177.500 176.300 -0.071 0.000 1.103 115 D CA -0.567 53.401 54.000 -0.055 0.000 0.886 115 D CB 1.070 41.846 40.800 -0.040 0.000 1.025 115 D HN -0.207 nan 8.370 nan 0.000 0.514 116 K N 1.782 122.132 120.400 -0.084 0.000 2.097 116 K HA -0.055 4.263 4.320 -0.003 0.000 0.206 116 K C 1.849 178.274 176.600 -0.290 0.000 1.049 116 K CA 0.672 56.884 56.287 -0.125 0.000 0.933 116 K CB -0.281 32.202 32.500 -0.028 0.000 0.717 116 K HN 0.287 nan 8.250 nan 0.000 0.442 117 V N 0.337 120.042 119.914 -0.349 0.000 2.261 117 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 117 V C 2.019 178.006 176.094 -0.177 0.000 1.047 117 V CA 2.154 64.239 62.300 -0.358 0.000 1.015 117 V CB -0.522 31.169 31.823 -0.220 0.000 0.642 117 V HN 0.262 nan 8.190 nan 0.000 0.446 118 S N -0.093 115.542 115.700 -0.108 0.000 2.383 118 S HA -0.112 4.356 4.470 -0.003 0.000 0.227 118 S C 2.188 176.753 174.600 -0.058 0.000 1.026 118 S CA 1.249 59.409 58.200 -0.067 0.000 0.981 118 S CB -0.448 62.724 63.200 -0.046 0.000 0.818 118 S HN 0.641 nan 8.310 nan 0.000 0.472 119 A N 1.643 124.433 122.820 -0.050 0.000 1.877 119 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 119 A C 2.063 179.635 177.584 -0.019 0.000 1.186 119 A CA 1.303 53.327 52.037 -0.021 0.000 0.620 119 A CB -0.759 18.266 19.000 0.042 0.000 0.822 119 A HN 0.470 nan 8.150 nan 0.000 0.443 120 I N -0.187 120.398 120.570 0.026 0.000 2.163 120 I HA -0.307 3.861 4.170 -0.003 0.000 0.243 120 I C 2.988 179.088 176.117 -0.028 0.000 1.085 120 I CA 1.085 62.417 61.300 0.053 0.000 1.347 120 I CB -0.345 37.673 38.000 0.030 0.000 1.044 120 I HN 0.367 nan 8.210 nan 0.000 0.408 121 A N 0.713 123.505 122.820 -0.047 0.000 1.917 121 A HA -0.246 4.073 4.320 -0.003 0.000 0.219 121 A C 2.531 180.085 177.584 -0.049 0.000 1.182 121 A CA 2.165 54.178 52.037 -0.040 0.000 0.633 121 A CB -0.948 18.028 19.000 -0.040 0.000 0.819 121 A HN 0.457 nan 8.150 nan 0.000 0.448 122 A N -1.276 121.505 122.820 -0.065 0.000 1.898 122 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 122 A C 2.154 179.676 177.584 -0.103 0.000 1.181 122 A CA 2.014 54.008 52.037 -0.071 0.000 0.620 122 A CB -0.441 18.518 19.000 -0.069 0.000 0.819 122 A HN 0.421 nan 8.150 nan 0.000 0.442 123 M N -0.294 119.196 119.600 -0.182 0.000 2.132 123 M HA -0.064 4.414 4.480 -0.003 0.000 0.263 123 M C 2.047 178.267 176.300 -0.134 0.000 1.065 123 M CA 1.817 56.960 55.300 -0.263 0.000 1.122 123 M CB -1.228 30.964 32.600 -0.679 0.000 1.365 123 M HN 0.554 nan 8.290 nan 0.000 0.411 124 K N 0.504 120.859 120.400 -0.076 0.000 2.032 124 K HA -0.213 4.105 4.320 -0.003 0.000 0.209 124 K C 2.146 178.734 176.600 -0.019 0.000 1.048 124 K CA 1.605 57.884 56.287 -0.014 0.000 0.927 124 K CB -0.092 32.418 32.500 0.015 0.000 0.712 124 K HN 0.184 nan 8.250 nan 0.000 0.441 125 K N -0.007 120.375 120.400 -0.029 0.000 2.103 125 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 125 K C 1.705 178.287 176.600 -0.031 0.000 1.048 125 K CA 1.419 57.692 56.287 -0.024 0.000 0.930 125 K CB -0.162 32.323 32.500 -0.025 0.000 0.716 125 K HN 0.254 nan 8.250 nan 0.000 0.444 126 A N -0.209 122.584 122.820 -0.044 0.000 2.206 126 A HA 0.154 4.473 4.320 -0.003 0.000 0.211 126 A C 1.333 178.881 177.584 -0.060 0.000 1.158 126 A CA 1.029 53.036 52.037 -0.049 0.000 0.761 126 A CB -0.261 18.708 19.000 -0.052 0.000 0.801 126 A HN 0.592 nan 8.150 nan 0.000 0.473 127 G N -1.914 106.855 108.800 -0.051 0.000 2.148 127 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.203 127 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.203 127 G C 0.063 174.929 174.900 -0.057 0.000 0.993 127 G CA -0.031 45.037 45.100 -0.053 0.000 0.661 127 G HN 0.733 nan 8.290 nan 0.000 0.518 128 V N 2.878 122.767 119.914 -0.041 0.000 2.530 128 V HA 0.440 4.558 4.120 -0.003 0.000 0.282 128 V C -1.202 174.960 176.094 0.114 0.000 1.048 128 V CA -1.287 61.023 62.300 0.017 0.000 0.997 128 V CB 1.283 33.102 31.823 -0.008 0.000 0.987 128 V HN 0.250 nan 8.190 nan 0.000 0.477 129 P HA 0.227 nan 4.420 nan 0.000 0.271 129 P C -0.645 176.881 177.300 0.376 0.000 1.220 129 P CA -0.080 63.159 63.100 0.232 0.000 0.768 129 P CB 0.658 32.465 31.700 0.178 0.000 0.848 130 C N 2.337 121.841 119.300 0.340 0.000 2.668 130 C HA 0.455 4.914 4.460 -0.003 0.000 0.355 130 C C 0.442 175.701 174.990 0.449 0.000 1.277 130 C CA -0.643 58.620 59.018 0.409 0.000 1.787 130 C CB 1.982 29.902 27.740 0.301 0.000 2.233 130 C HN 0.350 nan 8.230 nan 0.000 0.495 131 V N 2.961 123.103 119.914 0.380 0.000 2.614 131 V HA 0.179 4.298 4.120 -0.003 0.000 0.291 131 V C -2.031 174.176 176.094 0.188 0.000 1.049 131 V CA -0.721 61.733 62.300 0.256 0.000 1.038 131 V CB 0.234 32.140 31.823 0.139 0.000 0.980 131 V HN 0.764 nan 8.190 nan 0.000 0.481 132 P HA 0.321 nan 4.420 nan 0.000 0.262 132 P C 0.249 177.601 177.300 0.086 0.000 1.182 132 P CA 0.660 63.821 63.100 0.102 0.000 0.761 132 P CB 0.477 32.217 31.700 0.066 0.000 0.795 133 G N 0.450 109.305 108.800 0.091 0.000 2.634 133 G HA2 0.344 4.302 3.960 -0.003 0.000 0.309 133 G HA3 0.344 4.302 3.960 -0.003 0.000 0.309 133 G C 0.676 175.626 174.900 0.083 0.000 1.299 133 G CA -0.051 45.109 45.100 0.102 0.000 0.798 133 G HN 0.313 nan 8.290 nan 0.000 0.490 134 S N -0.561 115.201 115.700 0.103 0.000 2.447 134 S HA 0.024 4.492 4.470 -0.003 0.000 0.233 134 S C 0.530 175.167 174.600 0.063 0.000 1.006 134 S CA 1.338 59.585 58.200 0.079 0.000 0.957 134 S CB -0.209 63.051 63.200 0.101 0.000 0.773 134 S HN 0.658 nan 8.310 nan 0.000 0.507 135 D N 1.872 122.308 120.400 0.061 0.000 2.735 135 D HA -0.030 4.609 4.640 -0.003 0.000 0.235 135 D C 0.384 176.694 176.300 0.017 0.000 1.175 135 D CA 1.506 55.523 54.000 0.029 0.000 0.683 135 D CB -1.657 39.161 40.800 0.031 0.000 1.008 135 D HN 0.937 nan 8.370 nan 0.000 0.416 136 G N -0.536 108.273 108.800 0.014 0.000 2.345 136 G HA2 0.278 4.236 3.960 -0.003 0.000 0.310 136 G HA3 0.278 4.236 3.960 -0.003 0.000 0.310 136 G C -3.259 171.675 174.900 0.056 0.000 1.476 136 G CA -0.891 44.220 45.100 0.018 0.000 0.978 136 G HN 0.009 nan 8.290 nan 0.000 0.656 137 P HA 0.463 nan 4.420 nan 0.000 0.277 137 P C 0.047 177.392 177.300 0.076 0.000 1.240 137 P CA -0.364 62.789 63.100 0.089 0.000 0.798 137 P CB 0.998 32.738 31.700 0.066 0.000 0.979 138 L N 1.654 122.928 121.223 0.084 0.000 2.331 138 L HA 0.391 4.729 4.340 -0.003 0.000 0.278 138 L C 1.580 178.478 176.870 0.046 0.000 1.106 138 L CA -0.229 54.646 54.840 0.058 0.000 0.824 138 L CB 0.351 42.441 42.059 0.052 0.000 1.142 138 L HN 0.497 nan 8.230 nan 0.000 0.443 139 G N 1.086 109.907 108.800 0.036 0.000 2.509 139 G HA2 0.106 4.064 3.960 -0.003 0.000 0.269 139 G HA3 0.106 4.064 3.960 -0.003 0.000 0.269 139 G C 0.150 175.066 174.900 0.027 0.000 1.416 139 G CA -0.317 44.802 45.100 0.030 0.000 1.052 139 G HN 0.681 nan 8.290 nan 0.000 0.542 140 D N -0.609 119.805 120.400 0.023 0.000 2.349 140 D HA 0.054 4.692 4.640 -0.003 0.000 0.214 140 D C -0.081 176.230 176.300 0.019 0.000 1.063 140 D CA 0.052 54.064 54.000 0.020 0.000 0.847 140 D CB 0.535 41.346 40.800 0.018 0.000 0.933 140 D HN 0.210 nan 8.370 nan 0.000 0.513 141 D N 1.405 121.817 120.400 0.020 0.000 2.374 141 D HA 0.014 4.652 4.640 -0.003 0.000 0.240 141 D C 1.296 177.609 176.300 0.021 0.000 1.229 141 D CA -0.232 53.779 54.000 0.019 0.000 0.895 141 D CB 0.746 41.557 40.800 0.018 0.000 1.046 141 D HN -0.217 nan 8.370 nan 0.000 0.498 142 M N 2.172 121.785 119.600 0.021 0.000 2.374 142 M HA -0.094 4.384 4.480 -0.003 0.000 0.264 142 M C 1.062 177.378 176.300 0.027 0.000 1.067 142 M CA 0.745 56.060 55.300 0.025 0.000 1.103 142 M CB -0.326 32.288 32.600 0.024 0.000 1.402 142 M HN 0.391 nan 8.290 nan 0.000 0.444 143 D N 0.586 121.000 120.400 0.023 0.000 2.097 143 D HA -0.150 4.489 4.640 -0.003 0.000 0.195 143 D C 1.954 178.268 176.300 0.023 0.000 0.989 143 D CA 1.183 55.197 54.000 0.023 0.000 0.827 143 D CB -0.127 40.685 40.800 0.019 0.000 0.966 143 D HN 0.384 nan 8.370 nan 0.000 0.456 144 K N 0.487 120.899 120.400 0.021 0.000 2.057 144 K HA -0.090 4.228 4.320 -0.003 0.000 0.207 144 K C 1.852 178.464 176.600 0.019 0.000 1.049 144 K CA 0.760 57.058 56.287 0.019 0.000 0.931 144 K CB -0.026 32.486 32.500 0.019 0.000 0.714 144 K HN 0.051 nan 8.250 nan 0.000 0.440 145 N N 0.883 119.596 118.700 0.022 0.000 2.188 145 N HA -0.106 4.632 4.740 -0.003 0.000 0.184 145 N C 1.719 177.241 175.510 0.021 0.000 1.018 145 N CA 0.990 54.053 53.050 0.021 0.000 0.858 145 N CB -0.138 38.365 38.487 0.027 0.000 0.989 145 N HN 0.184 nan 8.380 nan 0.000 0.426 146 R N 0.715 121.237 120.500 0.037 0.000 2.081 146 R HA 0.025 4.363 4.340 -0.003 0.000 0.235 146 R C 2.145 178.461 176.300 0.027 0.000 1.131 146 R CA 1.210 57.344 56.100 0.056 0.000 0.960 146 R CB -0.270 30.072 30.300 0.071 0.000 0.856 146 R HN 0.185 nan 8.270 nan 0.000 0.436 147 A N 1.139 123.970 122.820 0.018 0.000 1.902 147 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 147 A C 2.113 179.689 177.584 -0.013 0.000 1.181 147 A CA 1.237 53.278 52.037 0.008 0.000 0.623 147 A CB -0.445 18.562 19.000 0.012 0.000 0.818 147 A HN 0.189 nan 8.150 nan 0.000 0.443 148 I N -0.297 120.263 120.570 -0.017 0.000 2.226 148 I HA -0.270 3.899 4.170 -0.003 0.000 0.245 148 I C 2.967 179.033 176.117 -0.085 0.000 1.100 148 I CA 1.050 62.332 61.300 -0.030 0.000 1.374 148 I CB -0.332 37.661 38.000 -0.011 0.000 1.057 148 I HN 0.350 nan 8.210 nan 0.000 0.413 149 A N 0.567 123.305 122.820 -0.136 0.000 1.933 149 A HA -0.264 4.055 4.320 -0.003 0.000 0.218 149 A C 2.401 179.753 177.584 -0.386 0.000 1.175 149 A CA 1.871 53.699 52.037 -0.347 0.000 0.628 149 A CB -0.527 18.199 19.000 -0.456 0.000 0.814 149 A HN 0.352 nan 8.150 nan 0.000 0.444 150 K N -0.416 119.878 120.400 -0.177 0.000 2.057 150 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 150 K C 2.360 178.923 176.600 -0.062 0.000 1.049 150 K CA 1.464 57.706 56.287 -0.075 0.000 0.931 150 K CB -0.212 32.292 32.500 0.007 0.000 0.714 150 K HN 0.465 nan 8.250 nan 0.000 0.440 151 R N 0.715 121.184 120.500 -0.053 0.000 2.081 151 R HA -0.111 4.227 4.340 -0.003 0.000 0.235 151 R C 2.210 178.488 176.300 -0.037 0.000 1.131 151 R CA 1.624 57.706 56.100 -0.029 0.000 0.960 151 R CB -0.254 30.036 30.300 -0.016 0.000 0.856 151 R HN 0.225 nan 8.270 nan 0.000 0.436 152 I N 0.058 120.587 120.570 -0.069 0.000 2.252 152 I HA -0.003 4.166 4.170 -0.003 0.000 0.245 152 I C 0.850 176.924 176.117 -0.071 0.000 1.102 152 I CA 1.041 62.303 61.300 -0.064 0.000 1.385 152 I CB -0.274 37.677 38.000 -0.082 0.000 1.064 152 I HN 0.518 nan 8.210 nan 0.000 0.414 153 G N 0.142 108.866 108.800 -0.126 0.000 3.190 153 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.686 153 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.686 153 G C -0.681 174.166 174.900 -0.088 0.000 1.033 153 G CA -0.971 44.082 45.100 -0.078 0.000 0.797 153 G HN 0.042 nan 8.290 nan 0.000 0.567 154 Y N 2.738 123.053 120.300 0.025 0.000 2.457 154 Y HA 0.409 4.957 4.550 -0.003 0.000 0.341 154 Y C -0.581 175.343 175.900 0.041 0.000 1.240 154 Y CA -0.546 57.572 58.100 0.030 0.000 1.437 154 Y CB 0.438 38.909 38.460 0.019 0.000 1.328 154 Y HN 0.536 nan 8.280 nan 0.000 0.588 155 P HA 0.202 nan 4.420 nan 0.000 0.275 155 P C -0.890 176.538 177.300 0.213 0.000 1.228 155 P CA -0.189 63.087 63.100 0.295 0.000 0.786 155 P CB 1.324 33.189 31.700 0.274 0.000 0.927 156 V N 0.553 120.574 119.914 0.179 0.000 3.158 156 V HA 0.718 4.837 4.120 -0.003 0.000 0.315 156 V C -0.404 175.723 176.094 0.056 0.000 1.148 156 V CA -1.169 61.173 62.300 0.071 0.000 1.042 156 V CB 2.080 33.861 31.823 -0.070 0.000 1.101 156 V HN 0.560 nan 8.190 nan 0.000 0.448 157 I N 1.397 121.983 120.570 0.027 0.000 2.569 157 I HA 0.539 4.707 4.170 -0.003 0.000 0.290 157 I C -1.389 174.674 176.117 -0.089 0.000 1.088 157 I CA -0.860 60.418 61.300 -0.036 0.000 1.047 157 I CB 1.782 39.802 38.000 0.035 0.000 1.237 157 I HN 0.589 nan 8.210 nan 0.000 0.421 158 I N 6.933 127.435 120.570 -0.113 0.000 2.396 158 I HA 0.429 4.597 4.170 -0.003 0.000 0.292 158 I C -0.220 175.756 176.117 -0.235 0.000 0.999 158 I CA -0.428 60.778 61.300 -0.156 0.000 1.310 158 I CB 1.029 38.976 38.000 -0.088 0.000 1.404 158 I HN 0.542 nan 8.210 nan 0.000 0.496 159 K N 3.878 124.016 120.400 -0.436 0.000 2.464 159 K HA 0.708 5.026 4.320 -0.003 0.000 0.253 159 K C -0.762 175.617 176.600 -0.368 0.000 0.933 159 K CA -0.770 55.215 56.287 -0.503 0.000 0.801 159 K CB 2.753 34.718 32.500 -0.892 0.000 1.271 159 K HN 0.696 nan 8.250 nan 0.000 0.430 160 A N 1.209 123.973 122.820 -0.093 0.000 2.409 160 A HA 0.106 4.424 4.320 -0.003 0.000 0.262 160 A C 1.222 178.871 177.584 0.109 0.000 1.113 160 A CA -0.066 52.007 52.037 0.061 0.000 0.790 160 A CB 0.915 20.047 19.000 0.220 0.000 1.046 160 A HN 0.788 nan 8.150 nan 0.000 0.496 161 S N 2.224 118.042 115.700 0.196 0.000 2.399 161 S HA -0.082 4.386 4.470 -0.003 0.000 0.231 161 S C 1.715 176.279 174.600 -0.061 0.000 1.022 161 S CA 1.902 60.198 58.200 0.160 0.000 0.983 161 S CB -0.290 62.971 63.200 0.102 0.000 0.803 161 S HN 1.072 nan 8.310 nan 0.000 0.480 162 G N -0.122 108.551 108.800 -0.212 0.000 2.985 162 G HA2 0.422 4.380 3.960 -0.003 0.000 0.209 162 G HA3 0.422 4.380 3.960 -0.003 0.000 0.209 162 G C 0.602 174.821 174.900 -1.135 0.000 1.165 162 G CA 0.315 45.111 45.100 -0.507 0.000 0.776 162 G HN 0.593 nan 8.290 nan 0.000 0.541 163 G N -0.772 107.494 108.800 -0.890 0.000 2.714 163 G HA2 0.642 4.601 3.960 -0.003 0.000 0.197 163 G HA3 0.642 4.601 3.960 -0.003 0.000 0.197 163 G C 0.299 175.022 174.900 -0.294 0.000 1.449 163 G CA -0.014 44.653 45.100 -0.722 0.000 1.065 163 G HN 1.244 nan 8.290 nan 0.000 0.575 164 G N -3.934 104.780 108.800 -0.145 0.000 2.362 164 G HA2 0.467 4.425 3.960 -0.003 0.000 0.656 164 G HA3 0.467 4.425 3.960 -0.003 0.000 0.656 164 G C 0.652 175.500 174.900 -0.086 0.000 1.376 164 G CA 0.449 45.492 45.100 -0.095 0.000 0.971 164 G HN 2.293 nan 8.290 nan 0.000 0.636 165 G N -1.061 107.697 108.800 -0.069 0.000 2.283 165 G HA2 0.349 4.307 3.960 -0.003 0.000 0.280 165 G HA3 0.349 4.307 3.960 -0.003 0.000 0.280 165 G C 2.137 176.907 174.900 -0.216 0.000 1.029 165 G CA 1.371 46.437 45.100 -0.056 0.000 0.840 165 G HN 3.051 nan 8.290 nan 0.000 0.505 166 G N -1.734 106.807 108.800 -0.432 0.000 2.199 166 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.254 166 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.254 166 G C 0.479 175.076 174.900 -0.505 0.000 0.982 166 G CA 0.786 45.204 45.100 -1.136 0.000 0.632 166 G HN 1.030 nan 8.290 nan 0.000 0.529 167 R N 0.208 120.581 120.500 -0.212 0.000 2.308 167 R HA 0.492 4.830 4.340 -0.003 0.000 0.305 167 R C 1.160 177.507 176.300 0.079 0.000 1.053 167 R CA 0.465 56.556 56.100 -0.015 0.000 0.957 167 R CB 1.016 31.392 30.300 0.126 0.000 1.022 167 R HN 1.335 nan 8.270 nan 0.000 0.461 168 G N 3.279 112.137 108.800 0.097 0.000 2.291 168 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.271 168 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.271 168 G C -0.178 174.736 174.900 0.024 0.000 1.099 168 G CA 0.344 45.528 45.100 0.139 0.000 0.919 168 G HN 0.577 nan 8.290 nan 0.000 0.496 169 M N -1.483 118.099 119.600 -0.031 0.000 2.569 169 M HA 0.900 5.378 4.480 -0.003 0.000 0.279 169 M C -0.539 175.723 176.300 -0.062 0.000 1.253 169 M CA -1.314 53.946 55.300 -0.067 0.000 0.867 169 M CB 2.290 34.840 32.600 -0.084 0.000 1.727 169 M HN 0.586 nan 8.290 nan 0.000 0.467 170 R N 0.552 121.002 120.500 -0.083 0.000 2.604 170 R HA 0.757 5.096 4.340 -0.003 0.000 0.270 170 R C -2.116 174.101 176.300 -0.138 0.000 1.052 170 R CA -0.946 55.097 56.100 -0.095 0.000 0.902 170 R CB 1.751 32.010 30.300 -0.070 0.000 1.233 170 R HN 0.563 nan 8.270 nan 0.000 0.455 171 V N 2.537 122.324 119.914 -0.211 0.000 2.583 171 V HA 0.339 4.457 4.120 -0.003 0.000 0.287 171 V C -0.139 175.859 176.094 -0.160 0.000 1.051 171 V CA -0.471 61.639 62.300 -0.316 0.000 1.010 171 V CB 1.475 32.929 31.823 -0.615 0.000 0.988 171 V HN 0.539 nan 8.190 nan 0.000 0.478 172 V N 6.097 125.967 119.914 -0.074 0.000 2.487 172 V HA 0.465 4.584 4.120 -0.003 0.000 0.298 172 V C 0.565 176.725 176.094 0.110 0.000 1.028 172 V CA -0.615 61.704 62.300 0.031 0.000 0.860 172 V CB 1.589 33.489 31.823 0.127 0.000 0.991 172 V HN 0.839 nan 8.190 nan 0.000 0.427 173 R N 2.476 122.961 120.500 -0.025 0.000 2.365 173 R HA 0.480 4.818 4.340 -0.003 0.000 0.223 173 R C 0.674 176.720 176.300 -0.423 0.000 0.899 173 R CA 0.389 56.446 56.100 -0.072 0.000 1.059 173 R CB 1.357 31.620 30.300 -0.062 0.000 1.086 173 R HN 0.819 nan 8.270 nan 0.000 0.522 174 G N -0.579 107.821 108.800 -0.667 0.000 2.623 174 G HA2 0.067 4.026 3.960 -0.003 0.000 0.290 174 G HA3 0.067 4.026 3.960 -0.003 0.000 0.290 174 G C -0.786 173.711 174.900 -0.672 0.000 1.437 174 G CA -0.592 43.908 45.100 -1.000 0.000 0.798 174 G HN -0.217 nan 8.290 nan 0.000 0.488 175 D N 0.304 120.426 120.400 -0.463 0.000 2.158 175 D HA -0.155 4.483 4.640 -0.003 0.000 0.197 175 D C 2.698 178.963 176.300 -0.058 0.000 0.995 175 D CA 1.829 55.785 54.000 -0.073 0.000 0.846 175 D CB -0.172 40.628 40.800 0.000 0.000 0.941 175 D HN 0.529 nan 8.370 nan 0.000 0.456 176 A N 0.467 123.228 122.820 -0.099 0.000 1.978 176 A HA -0.208 4.111 4.320 -0.003 0.000 0.220 176 A C 1.828 179.383 177.584 -0.048 0.000 1.170 176 A CA 1.611 53.611 52.037 -0.063 0.000 0.636 176 A CB -0.289 18.669 19.000 -0.070 0.000 0.810 176 A HN 0.144 nan 8.150 nan 0.000 0.448 177 E N -1.319 118.844 120.200 -0.060 0.000 2.481 177 E HA 0.184 4.532 4.350 -0.003 0.000 0.198 177 E C 1.447 178.044 176.600 -0.006 0.000 1.027 177 E CA -0.186 56.191 56.400 -0.038 0.000 0.900 177 E CB 0.099 29.767 29.700 -0.053 0.000 0.993 177 E HN 0.456 nan 8.360 nan 0.000 0.482 178 L N 0.920 122.157 121.223 0.022 0.000 1.994 178 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 178 L C 2.065 178.957 176.870 0.037 0.000 1.071 178 L CA 2.085 56.965 54.840 0.066 0.000 0.745 178 L CB -0.772 41.365 42.059 0.131 0.000 0.892 178 L HN 0.152 nan 8.230 nan 0.000 0.431 179 A N -1.160 121.677 122.820 0.027 0.000 1.865 179 A HA -0.312 4.007 4.320 -0.003 0.000 0.217 179 A C 2.336 179.925 177.584 0.009 0.000 1.191 179 A CA 2.026 54.074 52.037 0.018 0.000 0.623 179 A CB -0.834 18.175 19.000 0.014 0.000 0.826 179 A HN 0.646 nan 8.150 nan 0.000 0.444 180 Q N -0.471 119.330 119.800 0.002 0.000 2.124 180 Q HA -0.133 4.206 4.340 -0.003 0.000 0.202 180 Q C 2.269 178.265 176.000 -0.007 0.000 0.977 180 Q CA 1.694 57.494 55.803 -0.005 0.000 0.850 180 Q CB -0.111 28.620 28.738 -0.010 0.000 0.901 180 Q HN 0.630 nan 8.270 nan 0.000 0.429 181 S N 0.364 116.060 115.700 -0.007 0.000 2.368 181 S HA -0.109 4.359 4.470 -0.003 0.000 0.225 181 S C 1.808 176.402 174.600 -0.011 0.000 1.030 181 S CA 1.030 59.222 58.200 -0.013 0.000 0.999 181 S CB -0.156 63.036 63.200 -0.013 0.000 0.844 181 S HN 0.365 nan 8.310 nan 0.000 0.459 182 I N 0.902 121.472 120.570 -0.001 0.000 2.202 182 I HA -0.162 4.006 4.170 -0.003 0.000 0.242 182 I C 2.682 178.801 176.117 0.003 0.000 1.091 182 I CA 1.105 62.406 61.300 0.001 0.000 1.368 182 I CB -0.391 37.616 38.000 0.012 0.000 1.058 182 I HN 0.298 nan 8.210 nan 0.000 0.410 183 S N 0.780 116.482 115.700 0.003 0.000 2.356 183 S HA -0.207 4.261 4.470 -0.003 0.000 0.223 183 S C 2.148 176.747 174.600 -0.002 0.000 1.032 183 S CA 1.492 59.694 58.200 0.002 0.000 1.005 183 S CB -0.157 63.044 63.200 0.001 0.000 0.867 183 S HN 0.277 nan 8.310 nan 0.000 0.449 184 M N 0.448 120.044 119.600 -0.008 0.000 2.132 184 M HA -0.070 4.408 4.480 -0.003 0.000 0.263 184 M C 2.371 178.662 176.300 -0.014 0.000 1.065 184 M CA 1.714 57.005 55.300 -0.014 0.000 1.122 184 M CB -0.912 31.677 32.600 -0.019 0.000 1.365 184 M HN 0.323 nan 8.290 nan 0.000 0.411 185 T N -0.044 114.503 114.554 -0.012 0.000 2.720 185 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 185 T C 1.813 176.522 174.700 0.015 0.000 1.037 185 T CA 1.347 63.444 62.100 -0.005 0.000 1.144 185 T CB -0.336 68.522 68.868 -0.017 0.000 0.864 185 T HN 0.368 nan 8.240 nan 0.000 0.444 186 R N 0.790 121.300 120.500 0.016 0.000 2.073 186 R HA -0.047 4.291 4.340 -0.003 0.000 0.234 186 R C 2.632 178.943 176.300 0.018 0.000 1.134 186 R CA 1.440 57.558 56.100 0.029 0.000 0.952 186 R CB -0.441 29.874 30.300 0.025 0.000 0.850 186 R HN 0.385 nan 8.270 nan 0.000 0.433 187 A N 0.899 123.719 122.820 0.000 0.000 1.902 187 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 187 A C 1.881 179.442 177.584 -0.038 0.000 1.181 187 A CA 1.565 53.593 52.037 -0.014 0.000 0.623 187 A CB -0.374 18.616 19.000 -0.017 0.000 0.818 187 A HN 0.490 nan 8.150 nan 0.000 0.443 188 E N -0.260 119.912 120.200 -0.046 0.000 2.106 188 E HA -0.056 4.292 4.350 -0.003 0.000 0.192 188 E C 2.296 178.796 176.600 -0.167 0.000 0.984 188 E CA 0.814 57.156 56.400 -0.096 0.000 0.806 188 E CB -0.264 29.390 29.700 -0.078 0.000 0.750 188 E HN 0.621 nan 8.360 nan 0.000 0.458 189 A N 1.818 124.607 122.820 -0.053 0.000 1.877 189 A HA -0.240 4.079 4.320 -0.003 0.000 0.216 189 A C 2.070 179.657 177.584 0.004 0.000 1.186 189 A CA 1.656 53.725 52.037 0.053 0.000 0.620 189 A CB -0.393 18.761 19.000 0.257 0.000 0.822 189 A HN 0.071 nan 8.150 nan 0.000 0.443 190 K N -0.330 120.075 120.400 0.009 0.000 2.063 190 K HA -0.144 4.174 4.320 -0.003 0.000 0.208 190 K C 2.090 178.661 176.600 -0.049 0.000 1.048 190 K CA 1.409 57.699 56.287 0.005 0.000 0.928 190 K CB -0.324 32.180 32.500 0.006 0.000 0.713 190 K HN 0.380 nan 8.250 nan 0.000 0.442 191 A N 0.327 123.087 122.820 -0.100 0.000 1.968 191 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 191 A C 2.128 179.600 177.584 -0.187 0.000 1.169 191 A CA 1.674 53.640 52.037 -0.117 0.000 0.638 191 A CB -0.401 18.533 19.000 -0.110 0.000 0.812 191 A HN 0.478 nan 8.150 nan 0.000 0.446 192 A N -1.876 120.718 122.820 -0.376 0.000 1.973 192 A HA 0.422 4.741 4.320 -0.003 0.000 0.210 192 A C 1.326 178.624 177.584 -0.475 0.000 1.200 192 A CA 0.829 52.514 52.037 -0.587 0.000 0.707 192 A CB -0.101 18.244 19.000 -1.092 0.000 0.862 192 A HN 0.435 nan 8.150 nan 0.000 0.461 193 F N -0.505 119.452 119.950 0.012 0.000 2.706 193 F HA 0.287 4.814 4.527 -0.000 0.000 0.313 193 F C 1.091 176.902 175.800 0.018 0.000 1.096 193 F CA -0.227 57.783 58.000 0.017 0.000 1.219 193 F CB -0.330 38.681 39.000 0.019 0.000 1.051 193 F HN 0.007 nan 8.300 nan 0.000 0.568 194 S N 2.024 117.794 115.700 0.117 0.000 3.549 194 S HA -0.274 4.194 4.470 -0.003 0.000 0.366 194 S C -0.199 174.467 174.600 0.110 0.000 1.012 194 S CA 0.989 59.240 58.200 0.085 0.000 1.141 194 S CB -1.579 61.660 63.200 0.065 0.000 0.910 194 S HN 0.600 nan 8.310 nan 0.000 0.471 195 N N 0.840 119.632 118.700 0.153 0.000 2.655 195 N HA 0.250 4.988 4.740 -0.003 0.000 0.277 195 N C -0.615 174.990 175.510 0.157 0.000 1.177 195 N CA -0.445 52.688 53.050 0.139 0.000 0.882 195 N CB 1.182 39.753 38.487 0.141 0.000 1.481 195 N HN 0.105 nan 8.380 nan 0.000 0.547 196 D N 3.008 123.471 120.400 0.104 0.000 2.325 196 D HA 0.051 4.689 4.640 -0.003 0.000 0.225 196 D C 0.420 176.775 176.300 0.093 0.000 1.096 196 D CA -0.201 53.855 54.000 0.095 0.000 0.844 196 D CB -0.137 40.698 40.800 0.059 0.000 0.925 196 D HN 0.545 nan 8.370 nan 0.000 0.513 197 M N 1.786 121.445 119.600 0.099 0.000 2.238 197 M HA 0.195 4.673 4.480 -0.003 0.000 0.350 197 M C -0.599 175.777 176.300 0.126 0.000 1.321 197 M CA -0.187 55.171 55.300 0.098 0.000 1.097 197 M CB 0.809 33.460 32.600 0.085 0.000 1.713 197 M HN -0.014 nan 8.290 nan 0.000 0.455 198 V N 3.666 123.654 119.914 0.124 0.000 3.040 198 V HA 0.820 4.939 4.120 -0.003 0.000 0.312 198 V C -1.434 174.775 176.094 0.191 0.000 1.115 198 V CA -0.803 61.569 62.300 0.119 0.000 0.998 198 V CB 1.620 33.464 31.823 0.034 0.000 1.042 198 V HN 0.964 nan 8.190 nan 0.000 0.433 199 Y N 0.878 121.189 120.300 0.019 0.000 2.669 199 Y HA 0.870 5.419 4.550 -0.002 0.000 0.335 199 Y C -0.701 175.209 175.900 0.017 0.000 1.116 199 Y CA -1.517 56.594 58.100 0.017 0.000 1.081 199 Y CB 2.237 40.707 38.460 0.018 0.000 1.297 199 Y HN 0.881 nan 8.280 nan 0.000 0.484 200 M N 1.586 121.266 119.600 0.133 0.000 2.465 200 M HA 0.504 4.982 4.480 -0.003 0.000 0.316 200 M C -1.763 174.603 176.300 0.110 0.000 1.121 200 M CA -0.217 55.099 55.300 0.026 0.000 0.934 200 M CB 2.386 34.996 32.600 0.017 0.000 1.692 200 M HN 0.980 nan 8.290 nan 0.000 0.444 201 E N 1.652 121.883 120.200 0.052 0.000 2.416 201 E HA 0.340 4.689 4.350 -0.003 0.000 0.273 201 E C -1.651 174.979 176.600 0.050 0.000 0.935 201 E CA -1.047 55.406 56.400 0.088 0.000 0.784 201 E CB 2.447 32.224 29.700 0.129 0.000 1.301 201 E HN 0.457 nan 8.360 nan 0.000 0.454 202 K N 1.288 121.708 120.400 0.033 0.000 2.451 202 K HA -0.013 4.305 4.320 -0.003 0.000 0.280 202 K C -1.295 175.342 176.600 0.061 0.000 1.020 202 K CA 0.169 56.466 56.287 0.017 0.000 1.008 202 K CB 0.131 32.607 32.500 -0.039 0.000 0.917 202 K HN 0.379 nan 8.250 nan 0.000 0.478 203 Y N 6.028 126.309 120.300 -0.032 0.000 2.504 203 Y HA 0.264 4.813 4.550 -0.002 0.000 0.351 203 Y C -1.004 174.880 175.900 -0.026 0.000 0.988 203 Y CA -0.865 57.225 58.100 -0.016 0.000 1.239 203 Y CB 0.163 38.631 38.460 0.013 0.000 1.128 203 Y HN 0.490 nan 8.280 nan 0.000 0.525 204 L N 6.232 127.173 121.223 -0.469 0.000 2.416 204 L HA 0.104 4.442 4.340 -0.003 0.000 0.272 204 L C 1.424 177.911 176.870 -0.637 0.000 1.161 204 L CA 0.424 54.998 54.840 -0.444 0.000 0.845 204 L CB 0.704 42.562 42.059 -0.335 0.000 1.119 204 L HN 0.638 nan 8.230 nan 0.000 0.464 205 E N 1.780 121.778 120.200 -0.337 0.000 2.086 205 E HA -0.030 4.318 4.350 -0.003 0.000 0.190 205 E C 0.064 176.652 176.600 -0.021 0.000 0.975 205 E CA 1.105 57.384 56.400 -0.201 0.000 0.813 205 E CB 0.153 29.812 29.700 -0.067 0.000 0.768 205 E HN 0.631 nan 8.360 nan 0.000 0.457 206 N N 0.866 119.551 118.700 -0.025 0.000 2.646 206 N HA 0.142 4.881 4.740 -0.003 0.000 0.303 206 N C -2.690 172.811 175.510 -0.014 0.000 1.921 206 N CA -0.667 52.421 53.050 0.064 0.000 0.872 206 N CB 1.607 40.140 38.487 0.077 0.000 1.327 206 N HN 0.052 nan 8.380 nan 0.000 0.492 207 P HA 0.247 nan 4.420 nan 0.000 0.278 207 P C -0.477 176.831 177.300 0.013 0.000 1.266 207 P CA -0.334 62.746 63.100 -0.034 0.000 0.807 207 P CB 1.485 33.163 31.700 -0.037 0.000 1.094 208 R N -0.212 120.355 120.500 0.112 0.000 2.643 208 R HA 0.365 4.704 4.340 -0.003 0.000 0.272 208 R C -0.142 176.316 176.300 0.264 0.000 0.995 208 R CA -0.717 55.489 56.100 0.176 0.000 1.032 208 R CB 0.523 30.967 30.300 0.241 0.000 1.126 208 R HN 0.593 nan 8.270 nan 0.000 0.505 209 H N 1.502 120.640 119.070 0.113 0.000 2.690 209 H HA 0.310 4.865 4.556 -0.002 0.000 0.289 209 H C -1.280 174.147 175.328 0.165 0.000 1.089 209 H CA -0.381 55.745 56.048 0.131 0.000 1.299 209 H CB 0.370 30.173 29.762 0.068 0.000 1.405 209 H HN 0.120 nan 8.280 nan 0.000 0.463 210 V N 6.689 126.684 119.914 0.135 0.000 2.483 210 V HA 0.267 4.386 4.120 -0.003 0.000 0.297 210 V C -0.345 175.856 176.094 0.177 0.000 1.027 210 V CA -0.875 61.499 62.300 0.124 0.000 0.855 210 V CB 1.497 33.442 31.823 0.204 0.000 0.995 210 V HN 0.850 nan 8.190 nan 0.000 0.424 211 E N 5.487 125.720 120.200 0.055 0.000 2.227 211 E HA 0.681 5.029 4.350 -0.003 0.000 0.268 211 E C -1.464 175.229 176.600 0.155 0.000 0.907 211 E CA -0.969 55.509 56.400 0.129 0.000 0.786 211 E CB 2.657 32.340 29.700 -0.027 0.000 1.191 211 E HN 0.362 nan 8.360 nan 0.000 0.411 212 I N 2.162 122.881 120.570 0.248 0.000 2.377 212 I HA 0.162 4.331 4.170 -0.003 0.000 0.293 212 I C -0.135 176.098 176.117 0.192 0.000 0.987 212 I CA -0.705 60.695 61.300 0.165 0.000 1.185 212 I CB 1.282 39.346 38.000 0.107 0.000 1.341 212 I HN 0.701 nan 8.210 nan 0.000 0.455 213 Q N 5.996 125.879 119.800 0.139 0.000 2.267 213 Q HA 0.515 4.853 4.340 -0.003 0.000 0.255 213 Q C -0.895 175.192 176.000 0.146 0.000 0.923 213 Q CA -0.323 55.565 55.803 0.143 0.000 0.925 213 Q CB 1.338 30.141 28.738 0.109 0.000 1.195 213 Q HN 0.531 nan 8.270 nan 0.000 0.417 214 V N 1.823 121.837 119.914 0.167 0.000 3.046 214 V HA 0.771 4.890 4.120 -0.003 0.000 0.316 214 V C -0.983 175.200 176.094 0.149 0.000 1.104 214 V CA -1.025 61.363 62.300 0.147 0.000 1.006 214 V CB 1.944 33.865 31.823 0.165 0.000 1.058 214 V HN 0.756 nan 8.190 nan 0.000 0.440 215 L N 2.205 123.505 121.223 0.129 0.000 2.436 215 L HA 0.911 5.250 4.340 -0.003 0.000 0.268 215 L C -0.280 176.674 176.870 0.139 0.000 0.974 215 L CA -0.626 54.293 54.840 0.133 0.000 0.826 215 L CB 2.075 44.176 42.059 0.070 0.000 1.291 215 L HN 1.084 nan 8.230 nan 0.000 0.406 216 A N 1.684 124.611 122.820 0.179 0.000 2.393 216 A HA 0.748 5.067 4.320 -0.003 0.000 0.306 216 A C -1.393 176.236 177.584 0.074 0.000 1.050 216 A CA -0.626 51.498 52.037 0.144 0.000 0.724 216 A CB 1.564 20.710 19.000 0.243 0.000 1.248 216 A HN 0.720 nan 8.150 nan 0.000 0.424 217 D N 0.552 120.977 120.400 0.042 0.000 2.549 217 D HA 0.506 5.145 4.640 -0.003 0.000 0.270 217 D C 0.994 177.296 176.300 0.004 0.000 1.181 217 D CA 0.077 54.085 54.000 0.013 0.000 1.070 217 D CB 0.639 41.443 40.800 0.007 0.000 1.154 217 D HN 0.423 nan 8.370 nan 0.000 0.602 218 G N -1.530 107.266 108.800 -0.008 0.000 2.985 218 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.209 218 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.209 218 G C 0.713 175.610 174.900 -0.006 0.000 1.165 218 G CA 0.035 45.128 45.100 -0.011 0.000 0.776 218 G HN 0.303 nan 8.290 nan 0.000 0.541 219 Q N -0.678 119.121 119.800 -0.002 0.000 2.247 219 Q HA 0.361 4.700 4.340 -0.003 0.000 0.204 219 Q C 1.633 177.634 176.000 0.002 0.000 0.872 219 Q CA 0.584 56.386 55.803 -0.002 0.000 0.951 219 Q CB 0.795 29.531 28.738 -0.003 0.000 1.099 219 Q HN 0.381 nan 8.270 nan 0.000 0.501 220 G N 0.087 108.892 108.800 0.008 0.000 2.176 220 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.232 220 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.232 220 G C -0.194 174.716 174.900 0.016 0.000 0.986 220 G CA -0.200 44.908 45.100 0.013 0.000 0.643 220 G HN 0.420 nan 8.290 nan 0.000 0.522 221 N N 0.887 119.596 118.700 0.015 0.000 2.514 221 N HA 0.620 5.359 4.740 -0.003 0.000 0.277 221 N C -0.036 175.492 175.510 0.031 0.000 1.126 221 N CA 0.527 53.585 53.050 0.013 0.000 0.978 221 N CB 1.462 39.951 38.487 0.002 0.000 1.106 221 N HN 0.765 nan 8.380 nan 0.000 0.461 222 A N 2.133 124.971 122.820 0.030 0.000 2.402 222 A HA 0.604 4.922 4.320 -0.003 0.000 0.291 222 A C -0.654 176.947 177.584 0.030 0.000 1.051 222 A CA -0.702 51.366 52.037 0.052 0.000 0.716 222 A CB 0.449 19.491 19.000 0.070 0.000 1.223 222 A HN 0.738 nan 8.150 nan 0.000 0.425 223 I N -0.325 120.259 120.570 0.022 0.000 2.892 223 I HA 0.891 5.059 4.170 -0.003 0.000 0.306 223 I C -0.863 175.265 176.117 0.019 0.000 1.078 223 I CA -1.266 60.013 61.300 -0.034 0.000 1.032 223 I CB 2.117 40.048 38.000 -0.116 0.000 1.229 223 I HN 0.721 nan 8.210 nan 0.000 0.435 224 Y N 2.669 122.923 120.300 -0.077 0.000 2.409 224 Y HA 0.790 5.338 4.550 -0.003 0.000 0.339 224 Y C -1.173 174.689 175.900 -0.064 0.000 1.033 224 Y CA -1.419 56.631 58.100 -0.084 0.000 1.094 224 Y CB 1.430 39.804 38.460 -0.144 0.000 1.210 224 Y HN 0.470 nan 8.280 nan 0.000 0.456 225 L N 4.814 126.060 121.223 0.039 0.000 2.784 225 L HA 0.682 5.020 4.340 -0.003 0.000 0.241 225 L C 0.544 177.445 176.870 0.052 0.000 1.352 225 L CA 0.276 55.105 54.840 -0.019 0.000 0.911 225 L CB -0.101 41.955 42.059 -0.006 0.000 1.227 225 L HN 1.153 nan 8.230 nan 0.000 0.501 226 A N 0.489 123.386 122.820 0.128 0.000 6.082 226 A HA -0.107 4.212 4.320 -0.003 0.000 0.269 226 A C 0.285 177.904 177.584 0.059 0.000 2.078 226 A CA 1.139 53.239 52.037 0.105 0.000 0.711 226 A CB -0.640 18.386 19.000 0.044 0.000 1.114 226 A HN 0.598 nan 8.150 nan 0.000 0.371 227 E N 0.447 120.657 120.200 0.016 0.000 2.378 227 E HA 0.803 5.151 4.350 -0.003 0.000 0.265 227 E C -0.701 175.898 176.600 -0.002 0.000 0.932 227 E CA -0.905 55.498 56.400 0.006 0.000 0.795 227 E CB 1.323 31.009 29.700 -0.023 0.000 1.296 227 E HN 0.793 nan 8.360 nan 0.000 0.438 228 R N 0.584 121.088 120.500 0.006 0.000 2.575 228 R HA 0.319 4.657 4.340 -0.003 0.000 0.293 228 R C -1.059 175.240 176.300 -0.002 0.000 0.983 228 R CA -0.868 55.230 56.100 -0.005 0.000 0.887 228 R CB 1.590 31.892 30.300 0.002 0.000 1.184 228 R HN 0.506 nan 8.270 nan 0.000 0.445 229 D N 1.980 122.389 120.400 0.015 0.000 2.313 229 D HA 0.135 4.773 4.640 -0.003 0.000 0.239 229 D C -0.212 176.128 176.300 0.066 0.000 1.142 229 D CA -0.308 53.719 54.000 0.045 0.000 0.847 229 D CB 1.086 41.926 40.800 0.067 0.000 1.082 229 D HN 0.552 nan 8.370 nan 0.000 0.480 230 C N 2.788 122.128 119.300 0.068 0.000 2.742 230 C HA 0.178 4.636 4.460 -0.003 0.000 0.283 230 C C 2.044 177.137 174.990 0.172 0.000 1.451 230 C CA -0.437 58.647 59.018 0.111 0.000 1.785 230 C CB -1.163 26.638 27.740 0.101 0.000 2.664 230 C HN 0.553 nan 8.230 nan 0.000 0.544 231 S N 1.169 116.965 115.700 0.160 0.000 2.423 231 S HA -0.069 4.399 4.470 -0.003 0.000 0.231 231 S C 0.917 175.576 174.600 0.099 0.000 1.014 231 S CA 0.846 59.127 58.200 0.135 0.000 0.965 231 S CB -0.205 63.073 63.200 0.129 0.000 0.785 231 S HN 0.642 nan 8.310 nan 0.000 0.495 232 M N 3.175 122.844 119.600 0.114 0.000 2.455 232 M HA 0.205 4.683 4.480 -0.003 0.000 0.331 232 M C -0.572 175.752 176.300 0.041 0.000 1.481 232 M CA -0.105 55.252 55.300 0.095 0.000 1.362 232 M CB -0.593 32.062 32.600 0.092 0.000 1.564 232 M HN 0.206 nan 8.290 nan 0.000 0.458 233 Q N 2.545 122.350 119.800 0.008 0.000 2.482 233 Q HA 0.635 4.973 4.340 -0.003 0.000 0.286 233 Q C -1.366 174.585 176.000 -0.082 0.000 1.007 233 Q CA -0.963 54.819 55.803 -0.036 0.000 0.801 233 Q CB 1.314 30.025 28.738 -0.045 0.000 1.455 233 Q HN 0.593 nan 8.270 nan 0.000 0.398 234 R N 0.920 121.355 120.500 -0.109 0.000 2.483 234 R HA 0.529 4.867 4.340 -0.003 0.000 0.303 234 R C -0.818 175.409 176.300 -0.121 0.000 0.987 234 R CA -0.495 55.512 56.100 -0.155 0.000 0.881 234 R CB 0.771 30.913 30.300 -0.263 0.000 1.177 234 R HN 0.818 nan 8.270 nan 0.000 0.451 235 R N 4.134 124.571 120.500 -0.104 0.000 3.333 235 R HA -0.226 4.113 4.340 -0.003 0.000 0.256 235 R C -0.433 175.922 176.300 0.092 0.000 1.010 235 R CA 1.102 57.196 56.100 -0.010 0.000 0.680 235 R CB -1.835 28.461 30.300 -0.006 0.000 1.102 235 R HN 0.971 nan 8.270 nan 0.000 0.440 236 H N -3.099 115.943 119.070 -0.046 0.000 3.631 236 H HA -0.175 4.379 4.556 -0.004 0.000 0.202 236 H C -0.198 175.109 175.328 -0.035 0.000 1.029 236 H CA 1.595 57.614 56.048 -0.047 0.000 1.208 236 H CB -0.496 29.241 29.762 -0.042 0.000 1.124 236 H HN 0.454 nan 8.280 nan 0.000 0.329 237 Q N 2.053 121.875 119.800 0.036 0.000 2.349 237 Q HA 0.250 4.589 4.340 -0.003 0.000 0.254 237 Q C 0.455 176.451 176.000 -0.006 0.000 0.980 237 Q CA -0.101 55.709 55.803 0.011 0.000 0.924 237 Q CB 1.195 29.930 28.738 -0.004 0.000 1.209 237 Q HN 0.298 nan 8.270 nan 0.000 0.445 238 K N 0.952 121.358 120.400 0.010 0.000 2.469 238 K HA 0.059 4.378 4.320 -0.003 0.000 0.274 238 K C 0.686 177.288 176.600 0.003 0.000 0.983 238 K CA -0.109 56.188 56.287 0.016 0.000 0.974 238 K CB 0.851 33.370 32.500 0.031 0.000 0.913 238 K HN 0.287 nan 8.250 nan 0.000 0.493 239 V N 1.673 121.591 119.914 0.005 0.000 2.996 239 V HA 0.038 4.156 4.120 -0.003 0.000 0.235 239 V C -0.053 176.043 176.094 0.003 0.000 1.205 239 V CA 0.172 62.473 62.300 0.001 0.000 1.225 239 V CB 1.157 32.972 31.823 -0.013 0.000 0.995 239 V HN 0.446 nan 8.190 nan 0.000 0.484 240 V N 1.231 121.149 119.914 0.005 0.000 2.656 240 V HA 0.597 4.716 4.120 -0.003 0.000 0.307 240 V C -1.116 175.015 176.094 0.062 0.000 1.051 240 V CA -0.563 61.747 62.300 0.016 0.000 0.893 240 V CB 1.956 33.751 31.823 -0.048 0.000 0.999 240 V HN 0.470 nan 8.190 nan 0.000 0.426 241 E N 2.719 122.960 120.200 0.069 0.000 2.277 241 E HA 0.736 5.084 4.350 -0.003 0.000 0.266 241 E C -0.920 175.738 176.600 0.096 0.000 0.901 241 E CA -0.812 55.634 56.400 0.075 0.000 0.782 241 E CB 2.394 32.117 29.700 0.038 0.000 1.228 241 E HN 0.861 nan 8.360 nan 0.000 0.424 242 E N 0.197 120.451 120.200 0.089 0.000 2.408 242 E HA 0.849 5.197 4.350 -0.003 0.000 0.275 242 E C -1.554 175.017 176.600 -0.049 0.000 0.935 242 E CA -1.514 54.925 56.400 0.065 0.000 0.775 242 E CB 1.907 31.732 29.700 0.209 0.000 1.277 242 E HN 0.438 nan 8.360 nan 0.000 0.455 243 A N 2.013 124.702 122.820 -0.217 0.000 2.488 243 A HA 0.644 4.963 4.320 -0.003 0.000 0.298 243 A C -2.774 174.461 177.584 -0.581 0.000 1.044 243 A CA -1.501 50.379 52.037 -0.261 0.000 0.693 243 A CB 1.556 20.487 19.000 -0.115 0.000 1.272 243 A HN 0.531 nan 8.150 nan 0.000 0.402 244 P HA 0.375 nan 4.420 nan 0.000 0.282 244 P C 0.004 177.240 177.300 -0.106 0.000 1.286 244 P CA -0.060 62.941 63.100 -0.166 0.000 0.777 244 P CB 0.649 32.310 31.700 -0.066 0.000 1.184 245 A N 0.550 123.345 122.820 -0.043 0.000 2.362 245 A HA 0.460 4.778 4.320 -0.003 0.000 0.276 245 A C -2.157 175.429 177.584 0.002 0.000 1.153 245 A CA -1.532 50.495 52.037 -0.016 0.000 0.813 245 A CB -1.266 17.691 19.000 -0.072 0.000 1.081 245 A HN 0.344 nan 8.150 nan 0.000 0.507 246 P HA 0.223 nan 4.420 nan 0.000 0.262 246 P C 1.143 178.428 177.300 -0.024 0.000 1.182 246 P CA 1.887 64.985 63.100 -0.003 0.000 0.761 246 P CB 0.680 32.348 31.700 -0.054 0.000 0.795 247 G N 2.798 111.581 108.800 -0.029 0.000 2.225 247 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.254 247 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.254 247 G C 0.195 175.091 174.900 -0.008 0.000 0.988 247 G CA -0.462 44.633 45.100 -0.008 0.000 0.625 247 G HN 0.482 nan 8.290 nan 0.000 0.527 248 I N 3.315 123.851 120.570 -0.056 0.000 2.452 248 I HA 0.270 4.438 4.170 -0.003 0.000 0.287 248 I C 1.515 177.622 176.117 -0.016 0.000 1.079 248 I CA 0.494 61.750 61.300 -0.074 0.000 1.387 248 I CB 0.019 37.943 38.000 -0.128 0.000 1.404 248 I HN 0.377 nan 8.210 nan 0.000 0.522 249 T N 4.639 119.197 114.554 0.007 0.000 2.849 249 T HA 0.289 4.637 4.350 -0.003 0.000 0.284 249 T C -1.714 173.000 174.700 0.024 0.000 1.004 249 T CA -1.547 60.562 62.100 0.016 0.000 1.021 249 T CB 1.075 69.954 68.868 0.019 0.000 1.013 249 T HN 0.311 nan 8.240 nan 0.000 0.527 250 P HA -0.076 nan 4.420 nan 0.000 0.218 250 P C 1.085 178.412 177.300 0.045 0.000 1.148 250 P CA 1.044 64.169 63.100 0.041 0.000 0.822 250 P CB 0.043 31.768 31.700 0.042 0.000 0.784 251 E N -0.904 119.319 120.200 0.039 0.000 2.046 251 E HA -0.113 4.236 4.350 -0.003 0.000 0.190 251 E C 1.868 178.504 176.600 0.059 0.000 0.982 251 E CA 0.813 57.239 56.400 0.044 0.000 0.800 251 E CB -1.162 28.555 29.700 0.028 0.000 0.756 251 E HN 0.099 nan 8.360 nan 0.000 0.449 252 L N 0.770 122.027 121.223 0.056 0.000 2.046 252 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 252 L C 2.455 179.356 176.870 0.052 0.000 1.077 252 L CA 1.629 56.532 54.840 0.104 0.000 0.747 252 L CB -0.438 41.714 42.059 0.155 0.000 0.896 252 L HN 0.033 nan 8.230 nan 0.000 0.432 253 R N -0.500 120.002 120.500 0.002 0.000 2.083 253 R HA -0.223 4.115 4.340 -0.003 0.000 0.237 253 R C 2.493 178.693 176.300 -0.166 0.000 1.137 253 R CA 1.785 57.838 56.100 -0.078 0.000 0.951 253 R CB -0.221 30.086 30.300 0.011 0.000 0.851 253 R HN 0.222 nan 8.270 nan 0.000 0.434 254 R N -0.758 119.713 120.500 -0.049 0.000 2.083 254 R HA -0.232 4.106 4.340 -0.003 0.000 0.237 254 R C 2.232 178.409 176.300 -0.204 0.000 1.137 254 R CA 2.033 58.092 56.100 -0.070 0.000 0.951 254 R CB -0.622 29.704 30.300 0.044 0.000 0.851 254 R HN 0.355 nan 8.270 nan 0.000 0.434 255 Y N 0.482 120.654 120.300 -0.213 0.000 2.097 255 Y HA -0.267 4.281 4.550 -0.003 0.000 0.282 255 Y C 2.026 177.715 175.900 -0.352 0.000 1.152 255 Y CA 2.082 60.054 58.100 -0.214 0.000 1.136 255 Y CB -0.254 38.133 38.460 -0.122 0.000 0.975 255 Y HN 0.161 nan 8.280 nan 0.000 0.498 256 I N 0.269 120.622 120.570 -0.361 0.000 2.406 256 I HA 0.012 4.180 4.170 -0.003 0.000 0.249 256 I C 2.433 178.085 176.117 -0.775 0.000 1.122 256 I CA 1.547 62.441 61.300 -0.677 0.000 1.431 256 I CB -0.927 36.340 38.000 -1.220 0.000 1.087 256 I HN 0.298 nan 8.210 nan 0.000 0.424 257 G N -0.277 107.967 108.800 -0.927 0.000 2.421 257 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.216 257 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.216 257 G C 1.552 175.728 174.900 -1.207 0.000 1.171 257 G CA 0.766 44.997 45.100 -1.449 0.000 0.775 257 G HN 0.459 nan 8.290 nan 0.000 0.543 258 E N 0.083 119.740 120.200 -0.904 0.000 2.118 258 E HA -0.114 4.234 4.350 -0.003 0.000 0.195 258 E C 2.752 179.122 176.600 -0.384 0.000 0.992 258 E CA 0.649 56.793 56.400 -0.427 0.000 0.804 258 E CB -0.084 29.444 29.700 -0.286 0.000 0.741 258 E HN 0.319 nan 8.360 nan 0.000 0.458 259 R N -0.037 120.175 120.500 -0.481 0.000 2.096 259 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 259 R C 2.464 178.524 176.300 -0.400 0.000 1.127 259 R CA 1.384 57.244 56.100 -0.401 0.000 0.968 259 R CB -0.314 29.732 30.300 -0.424 0.000 0.861 259 R HN 0.238 nan 8.270 nan 0.000 0.440 260 C N -0.277 118.677 119.300 -0.576 0.000 2.446 260 C HA -0.004 4.454 4.460 -0.003 0.000 0.277 260 C C 2.873 177.500 174.990 -0.604 0.000 1.275 260 C CA 0.674 59.105 59.018 -0.980 0.000 1.727 260 C CB -0.917 26.018 27.740 -1.343 0.000 2.010 260 C HN 0.600 nan 8.230 nan 0.000 0.486 261 A N 0.477 123.095 122.820 -0.336 0.000 1.902 261 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 261 A C 2.285 179.820 177.584 -0.081 0.000 1.181 261 A CA 1.831 53.800 52.037 -0.113 0.000 0.623 261 A CB -0.560 18.452 19.000 0.020 0.000 0.818 261 A HN 0.548 nan 8.150 nan 0.000 0.443 262 K N 0.159 120.487 120.400 -0.121 0.000 2.057 262 K HA -0.122 4.196 4.320 -0.003 0.000 0.207 262 K C 2.173 178.740 176.600 -0.055 0.000 1.049 262 K CA 1.507 57.744 56.287 -0.084 0.000 0.931 262 K CB -0.541 31.891 32.500 -0.113 0.000 0.714 262 K HN 0.359 nan 8.250 nan 0.000 0.440 263 A N 0.981 123.755 122.820 -0.076 0.000 1.908 263 A HA -0.210 4.109 4.320 -0.003 0.000 0.218 263 A C 2.683 180.314 177.584 0.078 0.000 1.181 263 A CA 1.880 53.919 52.037 0.004 0.000 0.627 263 A CB -1.112 17.923 19.000 0.059 0.000 0.818 263 A HN 0.535 nan 8.150 nan 0.000 0.445 264 C N -1.341 118.024 119.300 0.108 0.000 2.413 264 C HA -0.090 4.368 4.460 -0.003 0.000 0.276 264 C C 2.744 177.818 174.990 0.140 0.000 1.248 264 C CA 1.134 60.255 59.018 0.172 0.000 1.742 264 C CB -1.353 26.493 27.740 0.176 0.000 2.017 264 C HN 0.474 nan 8.230 nan 0.000 0.481 265 V N 1.163 121.122 119.914 0.075 0.000 2.295 265 V HA -0.202 3.917 4.120 -0.003 0.000 0.246 265 V C 2.111 178.230 176.094 0.042 0.000 1.049 265 V CA 2.329 64.660 62.300 0.051 0.000 1.024 265 V CB -0.752 31.084 31.823 0.022 0.000 0.648 265 V HN 0.450 nan 8.190 nan 0.000 0.447 266 D N 0.424 120.841 120.400 0.029 0.000 2.123 266 D HA -0.148 4.490 4.640 -0.003 0.000 0.196 266 D C 1.840 178.157 176.300 0.028 0.000 0.992 266 D CA 1.938 55.949 54.000 0.017 0.000 0.833 266 D CB -0.239 40.562 40.800 0.002 0.000 0.954 266 D HN 0.669 nan 8.370 nan 0.000 0.455 267 I N -3.918 116.684 120.570 0.054 0.000 3.793 267 I HA 0.317 4.485 4.170 -0.003 0.000 0.315 267 I C 1.036 177.198 176.117 0.076 0.000 1.275 267 I CA 0.415 61.752 61.300 0.061 0.000 1.214 267 I CB -0.035 38.011 38.000 0.076 0.000 1.018 267 I HN -0.003 nan 8.210 nan 0.000 0.439 268 G N 1.654 110.502 108.800 0.079 0.000 2.272 268 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.280 268 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.280 268 G C -0.081 174.865 174.900 0.075 0.000 1.067 268 G CA 0.192 45.328 45.100 0.060 0.000 0.902 268 G HN 0.617 nan 8.290 nan 0.000 0.500 269 Y N 0.436 120.752 120.300 0.026 0.000 2.497 269 Y HA 0.505 5.053 4.550 -0.003 0.000 0.334 269 Y C 0.895 176.816 175.900 0.035 0.000 1.199 269 Y CA 0.063 58.184 58.100 0.036 0.000 1.425 269 Y CB 0.582 39.083 38.460 0.069 0.000 1.291 269 Y HN 0.441 nan 8.280 nan 0.000 0.562 270 R N 3.508 123.637 120.500 -0.619 0.000 2.574 270 R HA 0.570 4.909 4.340 -0.003 0.000 0.288 270 R C -0.449 175.604 176.300 -0.413 0.000 1.004 270 R CA 0.174 56.079 56.100 -0.325 0.000 0.895 270 R CB 1.290 31.467 30.300 -0.205 0.000 1.191 270 R HN 1.029 nan 8.270 nan 0.000 0.444 271 G N 1.666 110.412 108.800 -0.091 0.000 2.526 271 G HA2 0.046 4.004 3.960 -0.003 0.000 0.250 271 G HA3 0.046 4.004 3.960 -0.003 0.000 0.250 271 G C -0.925 174.088 174.900 0.188 0.000 1.289 271 G CA -0.448 44.650 45.100 -0.003 0.000 0.947 271 G HN 0.850 nan 8.290 nan 0.000 0.517 272 A N -0.563 122.351 122.820 0.157 0.000 2.386 272 A HA 0.887 5.205 4.320 -0.003 0.000 0.248 272 A C 0.968 178.760 177.584 0.346 0.000 1.082 272 A CA 1.340 53.501 52.037 0.206 0.000 0.789 272 A CB 0.736 19.802 19.000 0.110 0.000 1.025 272 A HN 2.594 nan 8.150 nan 0.000 0.490 273 G N -0.681 108.278 108.800 0.264 0.000 2.646 273 G HA2 0.577 4.535 3.960 -0.003 0.000 0.291 273 G HA3 0.577 4.535 3.960 -0.003 0.000 0.291 273 G C -1.143 173.820 174.900 0.105 0.000 1.445 273 G CA -0.345 44.843 45.100 0.147 0.000 0.814 273 G HN 0.804 nan 8.290 nan 0.000 0.495 274 T N 0.800 115.381 114.554 0.045 0.000 2.881 274 T HA 0.474 4.823 4.350 -0.003 0.000 0.291 274 T C -1.066 173.663 174.700 0.048 0.000 0.990 274 T CA -0.162 62.002 62.100 0.106 0.000 0.976 274 T CB 0.921 69.834 68.868 0.075 0.000 0.970 274 T HN 0.297 nan 8.240 nan 0.000 0.438 275 F N 2.503 122.468 119.950 0.026 0.000 2.390 275 F HA 0.291 4.817 4.527 -0.003 0.000 0.361 275 F C 1.174 176.914 175.800 -0.100 0.000 1.124 275 F CA -0.764 57.251 58.000 0.025 0.000 1.149 275 F CB 0.748 39.818 39.000 0.116 0.000 1.160 275 F HN 0.428 nan 8.300 nan 0.000 0.501 276 E N 4.105 124.208 120.200 -0.163 0.000 2.259 276 E HA 0.348 4.696 4.350 -0.003 0.000 0.281 276 E C -1.093 175.283 176.600 -0.374 0.000 1.027 276 E CA -0.291 56.010 56.400 -0.164 0.000 0.838 276 E CB 1.211 30.872 29.700 -0.066 0.000 1.066 276 E HN 0.360 nan 8.360 nan 0.000 0.401 277 F N 1.589 121.652 119.950 0.188 0.000 2.577 277 F HA 0.384 4.909 4.527 -0.003 0.000 0.318 277 F C -0.090 175.931 175.800 0.369 0.000 1.065 277 F CA -1.005 57.187 58.000 0.320 0.000 0.929 277 F CB 1.081 40.383 39.000 0.503 0.000 1.237 277 F HN 0.161 nan 8.300 nan 0.000 0.468 278 L N 2.459 124.021 121.223 0.563 0.000 2.312 278 L HA 0.377 4.715 4.340 -0.003 0.000 0.281 278 L C -1.045 176.149 176.870 0.541 0.000 1.070 278 L CA -0.472 54.642 54.840 0.457 0.000 0.805 278 L CB 0.972 43.196 42.059 0.276 0.000 1.174 278 L HN 0.475 nan 8.230 nan 0.000 0.434 279 F N 3.350 123.408 119.950 0.181 0.000 2.477 279 F HA 0.528 5.053 4.527 -0.003 0.000 0.335 279 F C -0.336 175.453 175.800 -0.020 0.000 1.130 279 F CA -0.300 57.667 58.000 -0.056 0.000 0.948 279 F CB 1.230 40.079 39.000 -0.252 0.000 1.154 279 F HN 0.486 nan 8.300 nan 0.000 0.439 280 E N 4.285 124.163 120.200 -0.536 0.000 2.352 280 E HA 0.265 4.613 4.350 -0.003 0.000 0.280 280 E C -0.791 175.535 176.600 -0.457 0.000 0.930 280 E CA -0.721 55.434 56.400 -0.409 0.000 0.765 280 E CB 1.321 30.939 29.700 -0.137 0.000 1.219 280 E HN 0.768 nan 8.360 nan 0.000 0.434 281 N N 2.359 120.822 118.700 -0.395 0.000 2.716 281 N HA -0.280 4.458 4.740 -0.003 0.000 0.250 281 N C 0.504 175.790 175.510 -0.373 0.000 1.033 281 N CA 0.678 53.556 53.050 -0.287 0.000 0.727 281 N CB -0.870 37.531 38.487 -0.145 0.000 0.950 281 N HN 0.889 nan 8.380 nan 0.000 0.541 282 G N -1.338 107.058 108.800 -0.674 0.000 2.155 282 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.257 282 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.257 282 G C -0.312 174.342 174.900 -0.409 0.000 0.983 282 G CA 0.672 45.479 45.100 -0.489 0.000 0.676 282 G HN 0.498 nan 8.290 nan 0.000 0.528 283 E N -0.835 119.002 120.200 -0.605 0.000 2.238 283 E HA 0.643 4.991 4.350 -0.003 0.000 0.267 283 E C -0.700 175.620 176.600 -0.466 0.000 0.887 283 E CA -0.788 55.363 56.400 -0.415 0.000 0.769 283 E CB 1.372 30.855 29.700 -0.362 0.000 1.187 283 E HN 0.092 nan 8.360 nan 0.000 0.416 284 F N 1.322 121.143 119.950 -0.215 0.000 2.399 284 F HA 0.368 4.893 4.527 -0.003 0.000 0.334 284 F C -0.266 175.397 175.800 -0.230 0.000 1.097 284 F CA -0.467 57.489 58.000 -0.073 0.000 1.076 284 F CB 0.868 39.697 39.000 -0.284 0.000 1.162 284 F HN 0.290 nan 8.300 nan 0.000 0.495 285 Y N 2.929 123.618 120.300 0.648 0.000 2.322 285 Y HA 0.271 4.819 4.550 -0.003 0.000 0.324 285 Y C -0.502 175.774 175.900 0.626 0.000 1.027 285 Y CA -1.276 57.151 58.100 0.546 0.000 1.179 285 Y CB 1.108 39.747 38.460 0.298 0.000 1.136 285 Y HN 0.477 nan 8.280 nan 0.000 0.449 286 F N 5.633 125.897 119.950 0.524 0.000 2.578 286 F HA 0.204 4.730 4.527 -0.002 0.000 0.376 286 F C 0.855 176.689 175.800 0.057 0.000 1.085 286 F CA -0.054 57.928 58.000 -0.030 0.000 1.260 286 F CB 0.625 39.578 39.000 -0.079 0.000 1.095 286 F HN 0.573 nan 8.300 nan 0.000 0.573 287 I N 0.140 120.256 120.570 -0.756 0.000 3.565 287 I HA 0.435 4.603 4.170 -0.003 0.000 0.287 287 I C -0.580 175.021 176.117 -0.859 0.000 1.193 287 I CA -0.056 60.930 61.300 -0.524 0.000 1.402 287 I CB 0.123 38.025 38.000 -0.163 0.000 1.284 287 I HN 0.437 nan 8.210 nan 0.000 0.454 288 E N 1.407 120.839 120.200 -1.280 0.000 2.375 288 E HA 0.521 4.869 4.350 -0.003 0.000 0.280 288 E C -1.513 174.741 176.600 -0.577 0.000 0.972 288 E CA -0.642 55.333 56.400 -0.709 0.000 0.782 288 E CB 2.955 32.484 29.700 -0.286 0.000 1.229 288 E HN 0.182 nan 8.360 nan 0.000 0.439 289 M N 2.056 121.569 119.600 -0.146 0.000 2.383 289 M HA 0.457 4.935 4.480 -0.003 0.000 0.325 289 M C -1.720 174.519 176.300 -0.101 0.000 1.092 289 M CA -0.362 54.852 55.300 -0.143 0.000 0.961 289 M CB 1.205 33.653 32.600 -0.252 0.000 1.672 289 M HN 0.500 nan 8.290 nan 0.000 0.438 290 N N 1.372 120.023 118.700 -0.081 0.000 2.405 290 N HA 0.384 5.122 4.740 -0.003 0.000 0.299 290 N C 0.299 175.836 175.510 0.045 0.000 1.075 290 N CA -0.484 52.566 53.050 0.001 0.000 0.884 290 N CB 1.718 40.222 38.487 0.028 0.000 1.194 290 N HN 0.716 nan 8.380 nan 0.000 0.491 291 T N -1.864 112.763 114.554 0.122 0.000 3.014 291 T HA 0.048 4.397 4.350 -0.003 0.000 0.250 291 T C 0.751 175.578 174.700 0.211 0.000 1.060 291 T CA -0.191 62.049 62.100 0.234 0.000 1.040 291 T CB 0.024 69.042 68.868 0.250 0.000 0.971 291 T HN 0.514 nan 8.240 nan 0.000 0.497 292 R N 0.456 121.060 120.500 0.173 0.000 2.637 292 R HA 0.567 4.905 4.340 -0.003 0.000 0.269 292 R C -0.152 176.238 176.300 0.150 0.000 1.089 292 R CA -0.891 55.309 56.100 0.168 0.000 1.177 292 R CB 0.168 30.584 30.300 0.194 0.000 1.091 292 R HN 0.168 nan 8.270 nan 0.000 0.540 293 I N 0.965 121.620 120.570 0.141 0.000 2.634 293 I HA -0.035 4.133 4.170 -0.003 0.000 0.284 293 I C -0.111 176.129 176.117 0.204 0.000 1.124 293 I CA 0.546 61.913 61.300 0.111 0.000 1.417 293 I CB 0.866 38.865 38.000 -0.000 0.000 1.396 293 I HN 0.564 nan 8.210 nan 0.000 0.571 294 Q N 4.346 124.263 119.800 0.196 0.000 2.297 294 Q HA 0.316 4.655 4.340 -0.003 0.000 0.269 294 Q C 1.048 177.141 176.000 0.155 0.000 1.051 294 Q CA -0.920 54.965 55.803 0.136 0.000 0.869 294 Q CB 1.849 30.622 28.738 0.060 0.000 1.346 294 Q HN 0.550 nan 8.270 nan 0.000 0.457 295 V N 1.230 120.976 119.914 -0.279 0.000 2.277 295 V HA -0.312 3.806 4.120 -0.003 0.000 0.253 295 V C 1.912 177.965 176.094 -0.068 0.000 1.067 295 V CA 2.476 64.584 62.300 -0.320 0.000 1.047 295 V CB -0.635 30.889 31.823 -0.499 0.000 0.649 295 V HN 0.861 nan 8.190 nan 0.000 0.447 296 E N 1.012 121.183 120.200 -0.047 0.000 2.494 296 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 296 E C 1.668 178.255 176.600 -0.022 0.000 1.074 296 E CA 0.792 57.167 56.400 -0.041 0.000 0.867 296 E CB -0.788 28.903 29.700 -0.016 0.000 0.924 296 E HN 0.950 nan 8.360 nan 0.000 0.502 297 H N 0.914 119.998 119.070 0.022 0.000 2.422 297 H HA 0.023 4.577 4.556 -0.003 0.000 0.298 297 H C -0.881 174.467 175.328 0.032 0.000 1.098 297 H CA 1.301 57.372 56.048 0.038 0.000 1.315 297 H CB -1.597 28.201 29.762 0.060 0.000 1.382 297 H HN 0.179 nan 8.280 nan 0.000 0.523 298 P HA -0.180 nan 4.420 nan 0.000 0.218 298 P C 1.934 179.191 177.300 -0.072 0.000 1.148 298 P CA 1.871 64.808 63.100 -0.271 0.000 0.822 298 P CB -0.143 31.377 31.700 -0.301 0.000 0.784 299 V N -3.700 116.188 119.914 -0.045 0.000 2.407 299 V HA -0.222 3.896 4.120 -0.003 0.000 0.248 299 V C 1.917 178.018 176.094 0.012 0.000 1.055 299 V CA 2.504 64.804 62.300 0.000 0.000 1.049 299 V CB -2.266 29.555 31.823 -0.004 0.000 0.662 299 V HN 0.061 nan 8.190 nan 0.000 0.455 300 T N 0.488 115.055 114.554 0.021 0.000 2.777 300 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 300 T C 1.808 176.531 174.700 0.038 0.000 1.040 300 T CA 1.944 64.064 62.100 0.035 0.000 1.141 300 T CB -0.336 68.568 68.868 0.060 0.000 0.868 300 T HN 0.702 nan 8.240 nan 0.000 0.444 301 E N 0.842 121.071 120.200 0.049 0.000 2.085 301 E HA -0.119 4.229 4.350 -0.003 0.000 0.194 301 E C 2.242 178.842 176.600 -0.001 0.000 0.994 301 E CA 1.005 57.428 56.400 0.038 0.000 0.801 301 E CB -0.178 29.558 29.700 0.061 0.000 0.743 301 E HN 0.363 nan 8.360 nan 0.000 0.453 302 M N 0.428 120.028 119.600 0.000 0.000 2.117 302 M HA -0.103 4.375 4.480 -0.003 0.000 0.262 302 M C 2.581 178.858 176.300 -0.038 0.000 1.065 302 M CA 1.308 56.581 55.300 -0.045 0.000 1.114 302 M CB -0.909 31.739 32.600 0.079 0.000 1.361 302 M HN 0.222 nan 8.290 nan 0.000 0.408 303 I N -2.413 118.203 120.570 0.078 0.000 3.419 303 I HA 0.007 4.175 4.170 -0.003 0.000 0.286 303 I C 1.752 177.909 176.117 0.065 0.000 1.268 303 I CA 1.195 62.575 61.300 0.133 0.000 1.414 303 I CB -0.555 37.500 38.000 0.092 0.000 1.074 303 I HN 0.242 nan 8.210 nan 0.000 0.457 304 T N -3.622 110.945 114.554 0.022 0.000 2.959 304 T HA 0.433 4.782 4.350 -0.003 0.000 0.254 304 T C 1.660 176.357 174.700 -0.005 0.000 1.003 304 T CA 0.465 62.570 62.100 0.008 0.000 0.950 304 T CB 0.445 69.308 68.868 -0.009 0.000 1.090 304 T HN 0.568 nan 8.240 nan 0.000 0.503 305 G N 1.249 110.036 108.800 -0.022 0.000 2.184 305 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.264 305 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.264 305 G C 0.090 174.984 174.900 -0.010 0.000 0.975 305 G CA 0.167 45.250 45.100 -0.027 0.000 0.642 305 G HN 0.773 nan 8.290 nan 0.000 0.536 306 V N 1.551 121.463 119.914 -0.002 0.000 2.461 306 V HA 0.392 4.511 4.120 -0.003 0.000 0.275 306 V C 0.296 176.406 176.094 0.026 0.000 1.047 306 V CA -0.578 61.726 62.300 0.006 0.000 0.955 306 V CB 1.785 33.608 31.823 0.000 0.000 0.988 306 V HN 0.328 nan 8.190 nan 0.000 0.471 307 D N 4.398 124.813 120.400 0.026 0.000 2.393 307 D HA 0.202 4.840 4.640 -0.003 0.000 0.232 307 D C 0.891 177.215 176.300 0.039 0.000 1.192 307 D CA -0.032 53.992 54.000 0.041 0.000 0.882 307 D CB 1.248 42.065 40.800 0.029 0.000 1.038 307 D HN 0.457 nan 8.370 nan 0.000 0.499 308 L N 3.975 125.232 121.223 0.057 0.000 2.109 308 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 308 L C 2.128 178.991 176.870 -0.012 0.000 1.086 308 L CA 0.426 55.281 54.840 0.026 0.000 0.760 308 L CB -0.101 41.982 42.059 0.040 0.000 0.910 308 L HN 0.514 nan 8.230 nan 0.000 0.437 309 I N 0.119 120.670 120.570 -0.032 0.000 2.202 309 I HA -0.234 3.934 4.170 -0.003 0.000 0.242 309 I C 2.401 178.529 176.117 0.018 0.000 1.091 309 I CA 1.481 62.770 61.300 -0.018 0.000 1.368 309 I CB -0.951 37.018 38.000 -0.051 0.000 1.058 309 I HN 0.250 nan 8.210 nan 0.000 0.410 310 K N 0.562 120.970 120.400 0.014 0.000 2.063 310 K HA -0.185 4.134 4.320 -0.003 0.000 0.208 310 K C 2.013 178.620 176.600 0.012 0.000 1.048 310 K CA 1.124 57.419 56.287 0.014 0.000 0.928 310 K CB -0.026 32.482 32.500 0.013 0.000 0.713 310 K HN 0.239 nan 8.250 nan 0.000 0.442 311 E N 1.107 121.314 120.200 0.011 0.000 2.077 311 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 311 E C 2.069 178.672 176.600 0.004 0.000 0.989 311 E CA 1.229 57.634 56.400 0.008 0.000 0.800 311 E CB -0.142 29.566 29.700 0.013 0.000 0.746 311 E HN 0.392 nan 8.360 nan 0.000 0.452 312 Q N 0.222 120.025 119.800 0.004 0.000 2.077 312 Q HA -0.155 4.183 4.340 -0.003 0.000 0.206 312 Q C 2.484 178.464 176.000 -0.034 0.000 0.989 312 Q CA 1.287 57.077 55.803 -0.021 0.000 0.853 312 Q CB -0.248 28.478 28.738 -0.020 0.000 0.907 312 Q HN 0.279 nan 8.270 nan 0.000 0.418 313 L N -0.091 121.129 121.223 -0.005 0.000 2.056 313 L HA -0.163 4.176 4.340 -0.003 0.000 0.207 313 L C 2.523 179.387 176.870 -0.009 0.000 1.078 313 L CA 1.057 55.895 54.840 -0.004 0.000 0.749 313 L CB -0.360 41.712 42.059 0.021 0.000 0.901 313 L HN 0.153 nan 8.230 nan 0.000 0.433 314 R N 0.219 120.716 120.500 -0.005 0.000 2.073 314 R HA -0.132 4.206 4.340 -0.003 0.000 0.234 314 R C 2.311 178.604 176.300 -0.011 0.000 1.134 314 R CA 1.419 57.516 56.100 -0.005 0.000 0.952 314 R CB -0.463 29.836 30.300 -0.002 0.000 0.850 314 R HN 0.289 nan 8.270 nan 0.000 0.433 315 I N 0.717 121.279 120.570 -0.014 0.000 2.163 315 I HA -0.304 3.865 4.170 -0.003 0.000 0.243 315 I C 2.597 178.698 176.117 -0.027 0.000 1.085 315 I CA 1.456 62.745 61.300 -0.018 0.000 1.347 315 I CB -0.401 37.587 38.000 -0.019 0.000 1.044 315 I HN 0.221 nan 8.210 nan 0.000 0.408 316 A N 0.452 123.249 122.820 -0.037 0.000 1.972 316 A HA -0.097 4.221 4.320 -0.003 0.000 0.219 316 A C 2.403 179.973 177.584 -0.024 0.000 1.169 316 A CA 1.691 53.703 52.037 -0.041 0.000 0.635 316 A CB -0.685 18.278 19.000 -0.062 0.000 0.810 316 A HN 0.451 nan 8.150 nan 0.000 0.446 317 A N -2.020 120.790 122.820 -0.017 0.000 2.167 317 A HA 0.394 4.712 4.320 -0.003 0.000 0.214 317 A C 1.799 179.377 177.584 -0.011 0.000 1.151 317 A CA 1.324 53.355 52.037 -0.010 0.000 0.735 317 A CB -0.737 18.260 19.000 -0.006 0.000 0.802 317 A HN 1.859 nan 8.150 nan 0.000 0.467 318 G N -1.508 107.285 108.800 -0.013 0.000 2.159 318 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.227 318 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.227 318 G C -0.016 174.878 174.900 -0.010 0.000 0.986 318 G CA 0.128 45.221 45.100 -0.012 0.000 0.651 318 G HN 0.590 nan 8.290 nan 0.000 0.523 319 Q N 1.084 120.879 119.800 -0.008 0.000 2.299 319 Q HA 0.447 4.785 4.340 -0.003 0.000 0.246 319 Q C -2.035 173.961 176.000 -0.006 0.000 0.935 319 Q CA -1.624 54.175 55.803 -0.007 0.000 0.887 319 Q CB 1.600 30.335 28.738 -0.005 0.000 1.223 319 Q HN 0.300 nan 8.270 nan 0.000 0.439 320 P HA 0.058 nan 4.420 nan 0.000 0.274 320 P C -0.484 176.813 177.300 -0.005 0.000 1.256 320 P CA -0.300 62.797 63.100 -0.005 0.000 0.795 320 P CB 0.653 32.350 31.700 -0.006 0.000 1.038 321 L N 0.897 122.118 121.223 -0.004 0.000 2.525 321 L HA -0.028 4.311 4.340 -0.003 0.000 0.278 321 L C 1.979 178.843 176.870 -0.011 0.000 1.218 321 L CA 0.200 55.036 54.840 -0.006 0.000 0.878 321 L CB -0.092 41.962 42.059 -0.008 0.000 1.127 321 L HN 0.492 nan 8.230 nan 0.000 0.492 322 S N 3.459 119.153 115.700 -0.010 0.000 2.515 322 S HA 0.054 4.522 4.470 -0.003 0.000 0.231 322 S C 0.399 174.988 174.600 -0.018 0.000 0.987 322 S CA -0.058 58.135 58.200 -0.011 0.000 0.936 322 S CB -0.206 62.990 63.200 -0.007 0.000 0.766 322 S HN 0.506 nan 8.310 nan 0.000 0.528 323 I N -1.865 118.689 120.570 -0.028 0.000 2.769 323 I HA 0.648 4.816 4.170 -0.003 0.000 0.298 323 I C -1.089 174.992 176.117 -0.059 0.000 1.128 323 I CA -1.226 60.047 61.300 -0.044 0.000 1.031 323 I CB 1.875 39.842 38.000 -0.056 0.000 1.235 323 I HN -0.128 nan 8.210 nan 0.000 0.423 324 K N 2.420 122.779 120.400 -0.069 0.000 2.090 324 K HA 0.294 4.612 4.320 -0.003 0.000 0.249 324 K C 0.629 177.149 176.600 -0.133 0.000 0.995 324 K CA -0.537 55.702 56.287 -0.080 0.000 0.914 324 K CB 1.209 33.672 32.500 -0.061 0.000 1.057 324 K HN 0.542 nan 8.250 nan 0.000 0.462 325 Q N 1.249 120.961 119.800 -0.147 0.000 2.096 325 Q HA -0.195 4.144 4.340 -0.003 0.000 0.204 325 Q C 1.241 177.089 176.000 -0.254 0.000 0.982 325 Q CA 1.797 57.461 55.803 -0.231 0.000 0.850 325 Q CB 0.086 28.705 28.738 -0.198 0.000 0.901 325 Q HN 0.479 nan 8.270 nan 0.000 0.422 326 E N 0.192 120.289 120.200 -0.171 0.000 2.338 326 E HA -0.159 4.190 4.350 -0.003 0.000 0.197 326 E C 1.040 177.491 176.600 -0.248 0.000 1.007 326 E CA 0.875 57.181 56.400 -0.155 0.000 0.849 326 E CB 0.102 29.767 29.700 -0.058 0.000 0.774 326 E HN 0.616 nan 8.360 nan 0.000 0.506 327 E N 0.130 120.181 120.200 -0.247 0.000 2.479 327 E HA 0.054 4.402 4.350 -0.003 0.000 0.193 327 E C -0.081 176.274 176.600 -0.409 0.000 1.049 327 E CA -0.104 56.153 56.400 -0.239 0.000 0.870 327 E CB 0.858 30.503 29.700 -0.092 0.000 0.944 327 E HN -0.097 nan 8.360 nan 0.000 0.492 328 V N 3.299 122.912 119.914 -0.501 0.000 2.368 328 V HA 0.092 4.211 4.120 -0.003 0.000 0.266 328 V C -0.292 175.476 176.094 -0.543 0.000 1.045 328 V CA -0.254 61.800 62.300 -0.410 0.000 0.899 328 V CB 0.180 31.793 31.823 -0.350 0.000 1.006 328 V HN 0.220 nan 8.190 nan 0.000 0.470 329 H N 3.174 122.213 119.070 -0.051 0.000 2.547 329 H HA 0.401 4.955 4.556 -0.003 0.000 0.342 329 H C -0.544 174.779 175.328 -0.008 0.000 1.048 329 H CA -0.686 55.346 56.048 -0.026 0.000 1.204 329 H CB 2.201 31.957 29.762 -0.011 0.000 1.493 329 H HN 0.359 nan 8.280 nan 0.000 0.511 330 V N 4.312 124.292 119.914 0.110 0.000 2.479 330 V HA 0.141 4.259 4.120 -0.003 0.000 0.281 330 V C 0.703 176.859 176.094 0.103 0.000 1.031 330 V CA 0.215 62.565 62.300 0.083 0.000 1.038 330 V CB 0.313 32.170 31.823 0.057 0.000 0.981 330 V HN 0.602 nan 8.190 nan 0.000 0.478 331 R N 3.515 124.088 120.500 0.121 0.000 2.538 331 R HA 0.597 4.936 4.340 -0.003 0.000 0.292 331 R C 0.360 176.794 176.300 0.222 0.000 1.008 331 R CA 0.475 56.660 56.100 0.143 0.000 0.896 331 R CB 1.743 32.128 30.300 0.142 0.000 1.187 331 R HN 1.012 nan 8.270 nan 0.000 0.440 332 G N 2.321 111.197 108.800 0.126 0.000 2.601 332 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.252 332 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.252 332 G C -1.266 173.618 174.900 -0.027 0.000 1.294 332 G CA -0.047 45.031 45.100 -0.036 0.000 0.912 332 G HN 0.742 nan 8.290 nan 0.000 0.574 333 H N -0.266 118.593 119.070 -0.352 0.000 3.038 333 H HA 0.660 5.214 4.556 -0.003 0.000 0.362 333 H C -0.433 174.786 175.328 -0.182 0.000 1.167 333 H CA 0.309 56.245 56.048 -0.187 0.000 1.197 333 H CB 1.519 31.172 29.762 -0.180 0.000 1.840 333 H HN 1.580 nan 8.280 nan 0.000 0.540 334 A N 3.740 126.510 122.820 -0.084 0.000 2.414 334 A HA 0.644 4.962 4.320 -0.003 0.000 0.306 334 A C -1.302 176.341 177.584 0.098 0.000 1.054 334 A CA -0.539 51.545 52.037 0.079 0.000 0.724 334 A CB 1.652 20.729 19.000 0.128 0.000 1.267 334 A HN 0.281 nan 8.150 nan 0.000 0.418 335 V N 1.514 121.519 119.914 0.151 0.000 2.588 335 V HA 0.529 4.647 4.120 -0.003 0.000 0.304 335 V C -0.243 175.925 176.094 0.122 0.000 1.042 335 V CA -0.499 61.903 62.300 0.170 0.000 0.877 335 V CB 1.730 33.695 31.823 0.236 0.000 0.996 335 V HN 0.982 nan 8.190 nan 0.000 0.425 336 E N 2.909 123.167 120.200 0.097 0.000 2.176 336 E HA 0.499 4.847 4.350 -0.003 0.000 0.267 336 E C -1.534 175.105 176.600 0.065 0.000 0.893 336 E CA -0.442 56.000 56.400 0.069 0.000 0.761 336 E CB 1.577 31.294 29.700 0.028 0.000 1.133 336 E HN 0.743 nan 8.360 nan 0.000 0.409 337 C N 4.989 124.334 119.300 0.075 0.000 2.281 337 C HA 0.436 4.894 4.460 -0.003 0.000 0.323 337 C C 0.114 175.151 174.990 0.078 0.000 1.270 337 C CA -0.730 58.327 59.018 0.065 0.000 1.559 337 C CB 0.005 27.790 27.740 0.075 0.000 2.239 337 C HN 0.720 nan 8.230 nan 0.000 0.488 338 R N 3.210 123.741 120.500 0.052 0.000 2.401 338 R HA 0.344 4.682 4.340 -0.003 0.000 0.299 338 R C -0.401 175.953 176.300 0.090 0.000 1.064 338 R CA -0.083 56.048 56.100 0.052 0.000 1.000 338 R CB 0.397 30.714 30.300 0.029 0.000 0.973 338 R HN 0.536 nan 8.270 nan 0.000 0.438 339 I N 3.664 124.304 120.570 0.117 0.000 2.312 339 I HA 0.209 4.377 4.170 -0.003 0.000 0.290 339 I C -0.142 176.052 176.117 0.129 0.000 1.008 339 I CA -0.620 60.776 61.300 0.161 0.000 1.226 339 I CB 0.821 38.995 38.000 0.290 0.000 1.371 339 I HN 0.463 nan 8.210 nan 0.000 0.468 340 N N 4.458 123.230 118.700 0.120 0.000 2.314 340 N HA 0.496 5.234 4.740 -0.003 0.000 0.304 340 N C -0.302 175.270 175.510 0.104 0.000 1.073 340 N CA -0.528 52.588 53.050 0.109 0.000 0.822 340 N CB 2.506 41.057 38.487 0.107 0.000 1.280 340 N HN 0.612 nan 8.380 nan 0.000 0.489 341 A N 1.876 124.754 122.820 0.096 0.000 2.666 341 A HA 0.355 4.673 4.320 -0.003 0.000 0.312 341 A C 0.053 177.675 177.584 0.063 0.000 1.471 341 A CA -0.192 51.889 52.037 0.075 0.000 1.134 341 A CB -0.573 18.468 19.000 0.069 0.000 1.129 341 A HN 0.728 nan 8.150 nan 0.000 0.539 342 E N 1.645 121.878 120.200 0.056 0.000 2.390 342 E HA 0.358 4.707 4.350 -0.003 0.000 0.277 342 E C -1.544 175.055 176.600 -0.003 0.000 0.939 342 E CA -0.982 55.447 56.400 0.048 0.000 0.769 342 E CB 1.214 30.977 29.700 0.106 0.000 1.251 342 E HN 0.320 nan 8.360 nan 0.000 0.450 343 D N 2.458 122.833 120.400 -0.041 0.000 2.351 343 D HA 0.085 4.723 4.640 -0.003 0.000 0.251 343 D C -1.333 174.815 176.300 -0.254 0.000 1.137 343 D CA -2.030 51.905 54.000 -0.108 0.000 0.879 343 D CB 1.453 42.197 40.800 -0.093 0.000 1.181 343 D HN 0.251 nan 8.370 nan 0.000 0.448 344 P HA -0.073 nan 4.420 nan 0.000 0.221 344 P C 0.339 177.255 177.300 -0.640 0.000 1.150 344 P CA 1.062 63.920 63.100 -0.405 0.000 0.800 344 P CB 0.442 32.023 31.700 -0.199 0.000 0.787 345 N N -0.815 117.629 118.700 -0.427 0.000 2.387 345 N HA -0.043 4.695 4.740 -0.003 0.000 0.176 345 N C 1.717 177.041 175.510 -0.310 0.000 1.022 345 N CA 1.324 54.176 53.050 -0.330 0.000 0.883 345 N CB -0.302 38.088 38.487 -0.161 0.000 1.019 345 N HN 0.196 nan 8.380 nan 0.000 0.435 346 T N -2.686 111.711 114.554 -0.262 0.000 3.040 346 T HA 0.120 4.468 4.350 -0.003 0.000 0.252 346 T C 0.496 175.226 174.700 0.050 0.000 1.064 346 T CA 0.010 62.063 62.100 -0.079 0.000 1.110 346 T CB -0.274 68.575 68.868 -0.033 0.000 0.921 346 T HN 0.154 nan 8.240 nan 0.000 0.480 347 F N 0.162 120.114 119.950 0.005 0.000 2.914 347 F HA -0.152 4.372 4.527 -0.005 0.000 0.304 347 F C 0.321 176.127 175.800 0.009 0.000 0.712 347 F CA -0.247 57.758 58.000 0.008 0.000 1.211 347 F CB -2.365 36.641 39.000 0.009 0.000 1.515 347 F HN 0.258 nan 8.300 nan 0.000 0.350 348 L N 1.212 122.499 121.223 0.107 0.000 2.418 348 L HA 0.356 4.694 4.340 -0.003 0.000 0.265 348 L C -1.657 175.245 176.870 0.052 0.000 1.143 348 L CA -1.871 53.011 54.840 0.071 0.000 0.809 348 L CB 0.299 42.379 42.059 0.034 0.000 1.124 348 L HN -0.343 nan 8.230 nan 0.000 0.456 349 P HA -0.059 nan 4.420 nan 0.000 0.265 349 P C -0.644 176.661 177.300 0.009 0.000 1.187 349 P CA 0.177 63.297 63.100 0.034 0.000 0.766 349 P CB 0.627 32.341 31.700 0.025 0.000 0.820 350 S N 3.377 119.082 115.700 0.010 0.000 2.060 350 S HA 0.362 4.830 4.470 -0.003 0.000 0.156 350 S C -2.330 172.263 174.600 -0.012 0.000 1.690 350 S CA -1.723 56.473 58.200 -0.007 0.000 1.238 350 S CB -0.339 62.858 63.200 -0.005 0.000 1.150 350 S HN 0.208 nan 8.310 nan 0.000 0.437 351 P HA 0.618 nan 4.420 nan 0.000 0.273 351 P C 0.415 177.682 177.300 -0.056 0.000 1.250 351 P CA 0.207 63.279 63.100 -0.046 0.000 0.793 351 P CB 0.703 32.349 31.700 -0.090 0.000 1.011 352 G N -0.831 107.925 108.800 -0.074 0.000 2.359 352 G HA2 0.177 4.136 3.960 -0.003 0.000 0.293 352 G HA3 0.177 4.136 3.960 -0.003 0.000 0.293 352 G C -1.777 173.063 174.900 -0.100 0.000 1.300 352 G CA -0.815 44.240 45.100 -0.074 0.000 0.888 352 G HN 0.653 nan 8.290 nan 0.000 0.541 353 K N 0.260 120.611 120.400 -0.080 0.000 2.227 353 K HA 0.607 4.926 4.320 -0.003 0.000 0.280 353 K C 0.112 176.686 176.600 -0.043 0.000 1.041 353 K CA -0.656 55.578 56.287 -0.088 0.000 0.905 353 K CB 0.551 33.016 32.500 -0.059 0.000 1.068 353 K HN 0.366 nan 8.250 nan 0.000 0.470 354 I N 4.787 125.331 120.570 -0.044 0.000 2.452 354 I HA -0.027 4.141 4.170 -0.003 0.000 0.287 354 I C 1.493 177.639 176.117 0.049 0.000 1.079 354 I CA -0.049 61.261 61.300 0.018 0.000 1.387 354 I CB 1.343 39.356 38.000 0.021 0.000 1.404 354 I HN 0.853 nan 8.210 nan 0.000 0.522 355 T N 2.859 117.453 114.554 0.066 0.000 3.039 355 T HA 0.121 4.470 4.350 -0.003 0.000 0.250 355 T C 0.835 175.596 174.700 0.102 0.000 1.052 355 T CA 0.017 62.159 62.100 0.071 0.000 1.125 355 T CB 0.242 69.139 68.868 0.049 0.000 0.908 355 T HN 0.533 nan 8.240 nan 0.000 0.473 356 R N -0.220 120.354 120.500 0.123 0.000 2.574 356 R HA 0.609 4.947 4.340 -0.003 0.000 0.288 356 R C -2.317 174.124 176.300 0.234 0.000 1.004 356 R CA -1.013 55.173 56.100 0.143 0.000 0.895 356 R CB 1.566 31.915 30.300 0.082 0.000 1.191 356 R HN 0.239 nan 8.270 nan 0.000 0.444 357 F N 3.295 123.294 119.950 0.081 0.000 2.561 357 F HA 0.453 4.978 4.527 -0.003 0.000 0.313 357 F C -1.637 174.231 175.800 0.112 0.000 1.126 357 F CA -0.608 57.440 58.000 0.080 0.000 0.918 357 F CB 1.725 40.782 39.000 0.094 0.000 1.199 357 F HN 0.698 nan 8.300 nan 0.000 0.444 358 H N 3.864 122.300 119.070 -1.056 0.000 2.877 358 H HA 0.751 5.305 4.556 -0.003 0.000 0.347 358 H C -1.386 173.210 175.328 -1.220 0.000 1.042 358 H CA -0.338 55.131 56.048 -0.965 0.000 1.276 358 H CB 1.669 31.167 29.762 -0.441 0.000 1.681 358 H HN 0.905 nan 8.280 nan 0.000 0.521 359 A N 6.079 127.971 122.820 -1.545 0.000 2.304 359 A HA 0.518 4.837 4.320 -0.003 0.000 0.301 359 A C -2.356 174.724 177.584 -0.841 0.000 1.132 359 A CA -1.479 49.841 52.037 -1.194 0.000 0.819 359 A CB 0.075 18.569 19.000 -0.845 0.000 1.094 359 A HN 0.622 nan 8.150 nan 0.000 0.492 360 P HA 0.462 nan 4.420 nan 0.000 0.274 360 P C 0.167 177.366 177.300 -0.169 0.000 1.246 360 P CA 0.131 63.066 63.100 -0.275 0.000 0.795 360 P CB 1.317 32.909 31.700 -0.180 0.000 1.006 361 G N -1.857 106.905 108.800 -0.064 0.000 2.921 361 G HA2 0.725 4.683 3.960 -0.003 0.000 0.291 361 G HA3 0.725 4.683 3.960 -0.003 0.000 0.291 361 G C -0.550 174.380 174.900 0.050 0.000 1.370 361 G CA -0.498 44.603 45.100 0.001 0.000 0.847 361 G HN 0.824 nan 8.290 nan 0.000 0.532 362 G N -1.921 106.929 108.800 0.084 0.000 2.408 362 G HA2 0.385 4.343 3.960 -0.003 0.000 0.682 362 G HA3 0.385 4.343 3.960 -0.003 0.000 0.682 362 G C -0.866 174.164 174.900 0.218 0.000 1.303 362 G CA -0.414 44.763 45.100 0.129 0.000 0.966 362 G HN 1.389 nan 8.290 nan 0.000 0.560 363 F N 2.196 122.176 119.950 0.051 0.000 2.543 363 F HA 0.470 4.995 4.527 -0.003 0.000 0.375 363 F C 1.633 177.491 175.800 0.096 0.000 1.075 363 F CA 0.731 58.771 58.000 0.066 0.000 1.225 363 F CB 0.582 39.619 39.000 0.062 0.000 1.099 363 F HN 2.185 nan 8.300 nan 0.000 0.561 364 G N 3.836 112.687 108.800 0.086 0.000 2.162 364 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.260 364 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.260 364 G C -0.447 174.508 174.900 0.093 0.000 0.976 364 G CA 0.160 45.255 45.100 -0.009 0.000 0.655 364 G HN 0.759 nan 8.290 nan 0.000 0.533 365 V N 0.964 120.951 119.914 0.121 0.000 2.370 365 V HA 0.664 4.783 4.120 -0.003 0.000 0.279 365 V C 0.560 176.739 176.094 0.142 0.000 1.029 365 V CA -0.526 61.849 62.300 0.125 0.000 0.870 365 V CB 1.537 33.425 31.823 0.108 0.000 0.984 365 V HN 0.453 nan 8.190 nan 0.000 0.451 366 R N 5.067 125.662 120.500 0.159 0.000 2.476 366 R HA 0.346 4.685 4.340 -0.003 0.000 0.305 366 R C -1.477 174.976 176.300 0.254 0.000 0.965 366 R CA -0.588 55.612 56.100 0.166 0.000 0.867 366 R CB 1.453 31.814 30.300 0.102 0.000 1.176 366 R HN 0.846 nan 8.270 nan 0.000 0.447 367 W N 6.467 127.795 121.300 0.045 0.000 2.361 367 W HA 0.337 4.995 4.660 -0.004 0.000 0.314 367 W C -1.281 175.273 176.519 0.059 0.000 1.041 367 W CA -0.610 56.770 57.345 0.058 0.000 1.241 367 W CB 1.713 31.215 29.460 0.070 0.000 1.279 367 W HN 0.522 nan 8.180 nan 0.000 0.436 368 E N 4.786 124.676 120.200 -0.517 0.000 2.183 368 E HA 0.276 4.624 4.350 -0.003 0.000 0.250 368 E C -1.026 175.110 176.600 -0.772 0.000 0.901 368 E CA -0.156 55.960 56.400 -0.474 0.000 0.741 368 E CB 1.814 31.364 29.700 -0.250 0.000 1.182 368 E HN 0.323 nan 8.360 nan 0.000 0.425 369 S N 1.493 116.772 115.700 -0.702 0.000 2.558 369 S HA 0.145 4.614 4.470 -0.003 0.000 0.277 369 S C 0.282 174.756 174.600 -0.210 0.000 1.143 369 S CA -0.659 57.222 58.200 -0.532 0.000 0.865 369 S CB 0.547 63.215 63.200 -0.888 0.000 1.102 369 S HN 0.605 nan 8.310 nan 0.000 0.454 370 H N 3.479 122.411 119.070 -0.230 0.000 2.551 370 H HA 0.261 4.815 4.556 -0.003 0.000 0.266 370 H C 1.041 176.197 175.328 -0.287 0.000 0.964 370 H CA 0.298 56.229 56.048 -0.195 0.000 1.180 370 H CB -0.745 28.893 29.762 -0.208 0.000 1.408 370 H HN 0.674 nan 8.280 nan 0.000 0.563 371 I N -0.213 119.893 120.570 -0.775 0.000 2.779 371 I HA 0.335 4.504 4.170 -0.003 0.000 0.285 371 I C -0.553 175.221 176.117 -0.572 0.000 1.134 371 I CA -0.866 59.939 61.300 -0.826 0.000 1.398 371 I CB 0.572 38.164 38.000 -0.681 0.000 1.404 371 I HN 0.045 nan 8.210 nan 0.000 0.587 372 Y N 2.742 122.789 120.300 -0.421 0.000 2.670 372 Y HA 0.753 5.302 4.550 -0.002 0.000 0.334 372 Y C -0.500 175.418 175.900 0.030 0.000 1.185 372 Y CA -1.634 56.356 58.100 -0.183 0.000 1.053 372 Y CB 0.423 38.868 38.460 -0.024 0.000 1.298 372 Y HN 0.815 nan 8.280 nan 0.000 0.459 373 A N 1.051 124.110 122.820 0.399 0.000 2.522 373 A HA 0.450 4.768 4.320 -0.003 0.000 0.256 373 A C 1.384 179.145 177.584 0.295 0.000 1.086 373 A CA 0.925 53.150 52.037 0.313 0.000 0.763 373 A CB -1.396 17.786 19.000 0.303 0.000 1.024 373 A HN 2.272 nan 8.150 nan 0.000 0.502 374 G N 0.832 109.728 108.800 0.160 0.000 2.175 374 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.244 374 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.244 374 G C 0.134 175.066 174.900 0.053 0.000 0.982 374 G CA 0.467 45.645 45.100 0.131 0.000 0.641 374 G HN 1.588 nan 8.290 nan 0.000 0.527 375 Y N 2.516 122.627 120.300 -0.315 0.000 2.425 375 Y HA 0.543 5.091 4.550 -0.002 0.000 0.331 375 Y C 0.504 176.257 175.900 -0.246 0.000 1.157 375 Y CA 0.564 58.333 58.100 -0.553 0.000 1.372 375 Y CB 0.968 38.695 38.460 -1.223 0.000 1.253 375 Y HN 0.065 nan 8.280 nan 0.000 0.536 376 T N 6.770 120.788 114.554 -0.893 0.000 2.744 376 T HA 0.307 4.656 4.350 -0.003 0.000 0.291 376 T C -0.696 173.411 174.700 -0.988 0.000 0.957 376 T CA -0.597 61.093 62.100 -0.684 0.000 1.002 376 T CB 0.422 69.090 68.868 -0.333 0.000 0.919 376 T HN 0.476 nan 8.240 nan 0.000 0.468 377 V N 8.029 127.634 119.914 -0.516 0.000 2.415 377 V HA 0.182 4.300 4.120 -0.003 0.000 0.267 377 V C -1.849 174.186 176.094 -0.097 0.000 1.042 377 V CA -1.504 60.685 62.300 -0.184 0.000 1.000 377 V CB -0.013 31.803 31.823 -0.011 0.000 1.015 377 V HN 0.699 nan 8.190 nan 0.000 0.478 378 P HA 0.255 nan 4.420 nan 0.000 0.274 378 P C -2.013 175.208 177.300 -0.133 0.000 1.237 378 P CA -1.766 61.336 63.100 0.003 0.000 0.793 378 P CB 0.211 32.076 31.700 0.276 0.000 0.977 379 P HA -0.021 nan 4.420 nan 0.000 0.241 379 P C 0.306 177.301 177.300 -0.508 0.000 1.191 379 P CA 1.086 63.898 63.100 -0.479 0.000 0.771 379 P CB -0.043 31.300 31.700 -0.596 0.000 0.929 380 Y N -1.596 118.490 120.300 -0.357 0.000 2.482 380 Y HA 0.149 4.697 4.550 -0.003 0.000 0.270 380 Y C 0.789 176.336 175.900 -0.589 0.000 1.152 380 Y CA 0.053 57.799 58.100 -0.590 0.000 1.292 380 Y CB -0.363 37.537 38.460 -0.934 0.000 1.070 380 Y HN -0.104 nan 8.280 nan 0.000 0.528 381 Y N -1.261 119.175 120.300 0.227 0.000 2.790 381 Y HA 0.381 4.931 4.550 -0.001 0.000 0.323 381 Y C 0.104 176.075 175.900 0.117 0.000 1.230 381 Y CA -2.673 55.551 58.100 0.207 0.000 1.121 381 Y CB 0.065 38.672 38.460 0.244 0.000 1.328 381 Y HN -0.277 nan 8.280 nan 0.000 0.514 382 D N -0.188 120.369 120.400 0.262 0.000 2.378 382 D HA 0.061 4.700 4.640 -0.003 0.000 0.238 382 D C 1.024 177.414 176.300 0.150 0.000 1.180 382 D CA 0.484 54.570 54.000 0.144 0.000 0.895 382 D CB 0.871 41.723 40.800 0.086 0.000 1.192 382 D HN 0.587 nan 8.370 nan 0.000 0.438 383 S N 0.839 116.605 115.700 0.110 0.000 2.522 383 S HA -0.072 4.396 4.470 -0.003 0.000 0.227 383 S C 1.000 175.670 174.600 0.117 0.000 0.986 383 S CA -0.047 58.217 58.200 0.108 0.000 0.929 383 S CB -0.058 63.195 63.200 0.088 0.000 0.769 383 S HN 0.510 nan 8.310 nan 0.000 0.529 384 M N 2.797 122.466 119.600 0.114 0.000 2.194 384 M HA 0.301 4.780 4.480 -0.003 0.000 0.347 384 M C 0.602 176.991 176.300 0.148 0.000 1.439 384 M CA -0.159 55.206 55.300 0.109 0.000 1.131 384 M CB 0.494 33.142 32.600 0.080 0.000 1.733 384 M HN 0.484 nan 8.290 nan 0.000 0.467 385 I N 1.513 122.162 120.570 0.131 0.000 4.070 385 I HA 0.567 4.735 4.170 -0.003 0.000 0.328 385 I C 0.580 176.695 176.117 -0.003 0.000 1.298 385 I CA -0.211 61.167 61.300 0.129 0.000 1.173 385 I CB 0.370 38.417 38.000 0.078 0.000 1.051 385 I HN 0.638 nan 8.210 nan 0.000 0.409 386 G N 1.087 109.862 108.800 -0.042 0.000 2.576 386 G HA2 0.547 4.505 3.960 -0.003 0.000 0.290 386 G HA3 0.547 4.505 3.960 -0.003 0.000 0.290 386 G C -1.917 172.839 174.900 -0.240 0.000 1.442 386 G CA -0.862 44.044 45.100 -0.323 0.000 0.792 386 G HN 0.058 nan 8.290 nan 0.000 0.491 387 K N 0.009 120.154 120.400 -0.425 0.000 2.507 387 K HA 0.484 4.803 4.320 -0.003 0.000 0.251 387 K C -1.559 175.008 176.600 -0.054 0.000 0.943 387 K CA -0.803 55.394 56.287 -0.151 0.000 0.794 387 K CB 2.796 35.224 32.500 -0.120 0.000 1.188 387 K HN 0.307 nan 8.250 nan 0.000 0.428 388 L N 4.797 126.149 121.223 0.215 0.000 2.265 388 L HA 0.495 4.833 4.340 -0.003 0.000 0.289 388 L C -1.352 175.631 176.870 0.189 0.000 1.033 388 L CA -0.434 54.624 54.840 0.362 0.000 0.814 388 L CB 0.624 42.926 42.059 0.406 0.000 1.203 388 L HN 0.520 nan 8.230 nan 0.000 0.423 389 I N 5.022 125.691 120.570 0.165 0.000 2.389 389 I HA 0.410 4.578 4.170 -0.003 0.000 0.288 389 I C -0.724 175.472 176.117 0.131 0.000 0.999 389 I CA -0.043 61.326 61.300 0.115 0.000 1.129 389 I CB 1.593 39.631 38.000 0.063 0.000 1.288 389 I HN 0.498 nan 8.210 nan 0.000 0.444 390 C N 5.388 124.764 119.300 0.127 0.000 2.408 390 C HA 0.520 4.979 4.460 -0.003 0.000 0.321 390 C C -0.519 174.554 174.990 0.137 0.000 1.245 390 C CA -0.847 58.244 59.018 0.122 0.000 1.523 390 C CB 0.834 28.632 27.740 0.096 0.000 2.178 390 C HN 0.684 nan 8.230 nan 0.000 0.488 391 Y N 1.752 122.046 120.300 -0.011 0.000 2.446 391 Y HA 0.776 5.324 4.550 -0.003 0.000 0.338 391 Y C 0.216 176.061 175.900 -0.092 0.000 1.055 391 Y CA 0.182 58.261 58.100 -0.035 0.000 1.101 391 Y CB 1.478 39.904 38.460 -0.058 0.000 1.221 391 Y HN 0.825 nan 8.280 nan 0.000 0.460 392 G N 3.164 111.433 108.800 -0.884 0.000 2.708 392 G HA2 0.304 4.262 3.960 -0.003 0.000 0.289 392 G HA3 0.304 4.262 3.960 -0.003 0.000 0.289 392 G C -0.790 173.608 174.900 -0.837 0.000 1.416 392 G CA -0.841 43.838 45.100 -0.702 0.000 0.829 392 G HN 0.581 nan 8.290 nan 0.000 0.480 393 E N -0.569 119.402 120.200 -0.382 0.000 2.268 393 E HA 0.048 4.396 4.350 -0.003 0.000 0.195 393 E C 0.774 177.272 176.600 -0.171 0.000 0.995 393 E CA 1.360 57.639 56.400 -0.201 0.000 0.836 393 E CB -0.012 29.645 29.700 -0.071 0.000 0.763 393 E HN 0.583 nan 8.360 nan 0.000 0.491 394 N N -1.994 116.590 118.700 -0.194 0.000 2.853 394 N HA 0.198 4.936 4.740 -0.003 0.000 0.258 394 N C 0.068 175.440 175.510 -0.229 0.000 1.444 394 N CA -0.895 52.058 53.050 -0.161 0.000 0.837 394 N CB 0.762 39.169 38.487 -0.133 0.000 1.489 394 N HN -0.173 nan 8.380 nan 0.000 0.529 395 R N -0.587 119.690 120.500 -0.371 0.000 2.091 395 R HA -0.130 4.208 4.340 -0.003 0.000 0.238 395 R C 0.183 176.271 176.300 -0.352 0.000 1.136 395 R CA 1.943 57.652 56.100 -0.652 0.000 0.959 395 R CB -0.405 29.331 30.300 -0.939 0.000 0.856 395 R HN 0.624 nan 8.270 nan 0.000 0.437 396 D N -0.307 119.938 120.400 -0.257 0.000 2.117 396 D HA -0.129 4.509 4.640 -0.003 0.000 0.197 396 D C 1.904 178.133 176.300 -0.118 0.000 0.987 396 D CA 1.209 55.108 54.000 -0.168 0.000 0.829 396 D CB -0.121 40.600 40.800 -0.132 0.000 0.961 396 D HN 0.101 nan 8.370 nan 0.000 0.460 397 V N 1.329 121.167 119.914 -0.126 0.000 2.358 397 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 397 V C 2.532 178.570 176.094 -0.094 0.000 1.047 397 V CA 1.695 63.934 62.300 -0.102 0.000 1.035 397 V CB -0.816 30.932 31.823 -0.125 0.000 0.658 397 V HN 0.175 nan 8.190 nan 0.000 0.452 398 A N 0.059 122.807 122.820 -0.121 0.000 1.883 398 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 398 A C 2.189 179.781 177.584 0.013 0.000 1.186 398 A CA 2.193 54.196 52.037 -0.057 0.000 0.624 398 A CB -0.587 18.404 19.000 -0.015 0.000 0.822 398 A HN 0.514 nan 8.150 nan 0.000 0.444 399 I N -0.465 120.108 120.570 0.006 0.000 2.252 399 I HA -0.256 3.913 4.170 -0.003 0.000 0.245 399 I C 2.993 179.148 176.117 0.063 0.000 1.102 399 I CA 0.961 62.309 61.300 0.080 0.000 1.385 399 I CB -0.380 37.660 38.000 0.068 0.000 1.064 399 I HN 0.366 nan 8.210 nan 0.000 0.414 400 A N 0.927 123.759 122.820 0.020 0.000 1.883 400 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 400 A C 2.396 179.997 177.584 0.028 0.000 1.186 400 A CA 1.686 53.735 52.037 0.020 0.000 0.624 400 A CB -0.617 18.384 19.000 0.001 0.000 0.822 400 A HN 0.315 nan 8.150 nan 0.000 0.444 401 R N -1.957 118.556 120.500 0.022 0.000 2.081 401 R HA -0.123 4.215 4.340 -0.003 0.000 0.235 401 R C 2.219 178.549 176.300 0.049 0.000 1.131 401 R CA 1.633 57.752 56.100 0.032 0.000 0.960 401 R CB -0.370 29.942 30.300 0.021 0.000 0.856 401 R HN 0.556 nan 8.270 nan 0.000 0.436 402 M N 1.452 121.090 119.600 0.063 0.000 2.080 402 M HA -0.180 4.299 4.480 -0.003 0.000 0.260 402 M C 1.617 177.954 176.300 0.062 0.000 1.068 402 M CA 1.818 57.164 55.300 0.077 0.000 1.109 402 M CB -0.061 32.600 32.600 0.102 0.000 1.342 402 M HN -0.103 nan 8.290 nan 0.000 0.405 403 K N -0.357 120.079 120.400 0.060 0.000 2.032 403 K HA -0.178 4.140 4.320 -0.003 0.000 0.209 403 K C 1.760 178.380 176.600 0.034 0.000 1.048 403 K CA 1.714 58.030 56.287 0.048 0.000 0.927 403 K CB -0.475 32.055 32.500 0.049 0.000 0.712 403 K HN 0.399 nan 8.250 nan 0.000 0.441 404 N N 0.765 119.485 118.700 0.032 0.000 2.120 404 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 404 N C 1.705 177.224 175.510 0.016 0.000 1.024 404 N CA 1.461 54.525 53.050 0.024 0.000 0.852 404 N CB -0.424 38.080 38.487 0.028 0.000 1.003 404 N HN 0.208 nan 8.380 nan 0.000 0.424 405 A N 1.081 123.914 122.820 0.021 0.000 1.898 405 A HA -0.006 4.312 4.320 -0.003 0.000 0.216 405 A C 2.348 179.922 177.584 -0.017 0.000 1.181 405 A CA 0.813 52.852 52.037 0.004 0.000 0.620 405 A CB -0.751 18.268 19.000 0.031 0.000 0.819 405 A HN 0.209 nan 8.150 nan 0.000 0.442 406 L N -0.600 120.629 121.223 0.010 0.000 2.131 406 L HA -0.223 4.116 4.340 -0.003 0.000 0.210 406 L C 2.762 179.627 176.870 -0.007 0.000 1.092 406 L CA 1.076 55.921 54.840 0.008 0.000 0.759 406 L CB -0.412 41.666 42.059 0.030 0.000 0.903 406 L HN 0.404 nan 8.230 nan 0.000 0.435 407 Q N -0.160 119.638 119.800 -0.004 0.000 2.230 407 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 407 Q C 1.915 177.902 176.000 -0.021 0.000 0.963 407 Q CA 1.164 56.963 55.803 -0.007 0.000 0.866 407 Q CB 0.033 28.771 28.738 0.000 0.000 0.931 407 Q HN 0.609 nan 8.270 nan 0.000 0.452 408 E N 0.145 120.327 120.200 -0.030 0.000 2.230 408 E HA -0.044 4.304 4.350 -0.003 0.000 0.192 408 E C 0.208 176.770 176.600 -0.063 0.000 0.987 408 E CA -0.276 56.107 56.400 -0.029 0.000 0.841 408 E CB 0.186 29.874 29.700 -0.020 0.000 0.783 408 E HN 0.028 nan 8.360 nan 0.000 0.481 409 L N 2.130 123.279 121.223 -0.123 0.000 2.477 409 L HA 0.097 4.436 4.340 -0.003 0.000 0.272 409 L C -0.589 176.210 176.870 -0.118 0.000 1.157 409 L CA 0.739 55.453 54.840 -0.210 0.000 0.889 409 L CB 0.150 42.087 42.059 -0.204 0.000 1.158 409 L HN -0.062 nan 8.230 nan 0.000 0.473 410 I N 7.083 127.566 120.570 -0.145 0.000 2.389 410 I HA 0.357 4.526 4.170 -0.003 0.000 0.288 410 I C -0.509 175.645 176.117 0.062 0.000 0.999 410 I CA -0.338 60.936 61.300 -0.043 0.000 1.129 410 I CB 1.259 39.235 38.000 -0.039 0.000 1.288 410 I HN 0.502 nan 8.210 nan 0.000 0.444 411 I N 5.346 125.991 120.570 0.126 0.000 2.583 411 I HA 0.258 4.426 4.170 -0.003 0.000 0.276 411 I C -1.114 175.078 176.117 0.125 0.000 1.089 411 I CA -0.477 60.951 61.300 0.213 0.000 1.103 411 I CB 1.011 39.149 38.000 0.229 0.000 1.209 411 I HN 0.421 nan 8.210 nan 0.000 0.484 412 D N 3.359 123.827 120.400 0.113 0.000 2.277 412 D HA 0.614 5.252 4.640 -0.003 0.000 0.250 412 D C 1.088 177.425 176.300 0.062 0.000 1.032 412 D CA 0.426 54.468 54.000 0.070 0.000 0.947 412 D CB 2.104 42.937 40.800 0.055 0.000 1.159 412 D HN 0.719 nan 8.370 nan 0.000 0.460 413 G N 0.134 108.957 108.800 0.038 0.000 2.254 413 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.225 413 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.225 413 G C 0.315 175.223 174.900 0.013 0.000 1.003 413 G CA 0.337 45.451 45.100 0.024 0.000 0.622 413 G HN 0.625 nan 8.290 nan 0.000 0.507 414 I N -2.372 118.211 120.570 0.022 0.000 2.969 414 I HA 0.785 4.953 4.170 -0.003 0.000 0.307 414 I C -0.468 175.663 176.117 0.022 0.000 1.149 414 I CA -1.594 59.715 61.300 0.015 0.000 1.008 414 I CB 1.793 39.802 38.000 0.016 0.000 1.232 414 I HN -0.088 nan 8.210 nan 0.000 0.435 415 K N 2.635 123.042 120.400 0.012 0.000 2.249 415 K HA 0.510 4.828 4.320 -0.003 0.000 0.280 415 K C -0.165 176.452 176.600 0.028 0.000 1.033 415 K CA -0.355 55.938 56.287 0.010 0.000 0.946 415 K CB 1.449 33.942 32.500 -0.011 0.000 1.005 415 K HN 0.854 nan 8.250 nan 0.000 0.469 416 T N -1.664 112.912 114.554 0.037 0.000 2.864 416 T HA 0.219 4.567 4.350 -0.003 0.000 0.289 416 T C 0.298 175.032 174.700 0.056 0.000 1.082 416 T CA -1.030 61.106 62.100 0.061 0.000 1.009 416 T CB 1.005 69.926 68.868 0.089 0.000 1.234 416 T HN 0.585 nan 8.240 nan 0.000 0.526 417 N N 0.476 119.225 118.700 0.081 0.000 2.295 417 N HA 0.077 4.815 4.740 -0.003 0.000 0.221 417 N C 1.217 176.774 175.510 0.078 0.000 1.129 417 N CA -0.274 52.827 53.050 0.085 0.000 0.836 417 N CB -0.453 38.106 38.487 0.119 0.000 1.040 417 N HN 0.375 nan 8.380 nan 0.000 0.494 418 V N 0.712 120.670 119.914 0.073 0.000 2.343 418 V HA -0.234 3.885 4.120 -0.003 0.000 0.247 418 V C 1.648 177.769 176.094 0.046 0.000 1.051 418 V CA 1.995 64.334 62.300 0.065 0.000 1.036 418 V CB -0.403 31.457 31.823 0.061 0.000 0.654 418 V HN 0.260 nan 8.190 nan 0.000 0.451 419 D N -0.189 120.234 120.400 0.037 0.000 2.144 419 D HA -0.146 4.493 4.640 -0.003 0.000 0.199 419 D C 1.941 178.261 176.300 0.033 0.000 0.984 419 D CA 1.132 55.149 54.000 0.028 0.000 0.834 419 D CB -0.313 40.498 40.800 0.019 0.000 0.955 419 D HN 0.371 nan 8.370 nan 0.000 0.465 420 L N 0.972 122.222 121.223 0.045 0.000 2.046 420 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 420 L C 1.977 178.866 176.870 0.032 0.000 1.077 420 L CA 1.687 56.561 54.840 0.056 0.000 0.747 420 L CB -0.601 41.520 42.059 0.104 0.000 0.896 420 L HN -0.098 nan 8.230 nan 0.000 0.432 421 Q N -0.107 119.710 119.800 0.029 0.000 2.096 421 Q HA -0.188 4.150 4.340 -0.003 0.000 0.204 421 Q C 2.395 178.387 176.000 -0.014 0.000 0.982 421 Q CA 2.248 58.050 55.803 -0.001 0.000 0.850 421 Q CB -0.412 28.341 28.738 0.025 0.000 0.901 421 Q HN 0.627 nan 8.270 nan 0.000 0.422 422 I N 0.490 121.068 120.570 0.012 0.000 2.208 422 I HA -0.310 3.858 4.170 -0.003 0.000 0.245 422 I C 2.565 178.693 176.117 0.018 0.000 1.097 422 I CA 1.222 62.533 61.300 0.017 0.000 1.363 422 I CB -0.258 37.756 38.000 0.024 0.000 1.051 422 I HN 0.158 nan 8.210 nan 0.000 0.413 423 R N 0.535 121.046 120.500 0.019 0.000 2.091 423 R HA -0.147 4.191 4.340 -0.003 0.000 0.238 423 R C 2.319 178.633 176.300 0.024 0.000 1.136 423 R CA 1.481 57.599 56.100 0.030 0.000 0.959 423 R CB -0.428 29.893 30.300 0.036 0.000 0.856 423 R HN 0.395 nan 8.270 nan 0.000 0.437 424 I N 0.447 120.999 120.570 -0.030 0.000 2.252 424 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 424 I C 2.323 178.332 176.117 -0.179 0.000 1.102 424 I CA 1.003 62.230 61.300 -0.121 0.000 1.385 424 I CB -0.204 37.650 38.000 -0.244 0.000 1.064 424 I HN 0.123 nan 8.210 nan 0.000 0.414 425 M N 0.207 119.731 119.600 -0.127 0.000 2.202 425 M HA -0.171 4.308 4.480 -0.003 0.000 0.262 425 M C 1.612 178.027 176.300 0.192 0.000 1.063 425 M CA 1.555 56.891 55.300 0.060 0.000 1.097 425 M CB -1.400 31.243 32.600 0.071 0.000 1.382 425 M HN 0.264 nan 8.290 nan 0.000 0.413 426 N N 0.711 119.479 118.700 0.114 0.000 2.461 426 N HA -0.044 4.695 4.740 -0.003 0.000 0.188 426 N C 0.175 175.765 175.510 0.135 0.000 1.134 426 N CA 0.220 53.337 53.050 0.113 0.000 0.878 426 N CB -0.055 38.476 38.487 0.073 0.000 0.972 426 N HN 0.393 nan 8.380 nan 0.000 0.456 427 D N 1.594 122.103 120.400 0.181 0.000 2.348 427 D HA -0.041 4.597 4.640 -0.003 0.000 0.253 427 D C 1.169 177.587 176.300 0.198 0.000 1.161 427 D CA -0.012 54.110 54.000 0.202 0.000 0.876 427 D CB 1.300 42.254 40.800 0.256 0.000 1.160 427 D HN 0.343 nan 8.370 nan 0.000 0.459 428 E N 3.148 123.430 120.200 0.137 0.000 2.153 428 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 428 E C 0.796 177.435 176.600 0.065 0.000 0.988 428 E CA 1.043 57.497 56.400 0.090 0.000 0.811 428 E CB -0.209 29.529 29.700 0.064 0.000 0.746 428 E HN 0.482 nan 8.360 nan 0.000 0.466 429 N N 0.268 118.994 118.700 0.043 0.000 2.171 429 N HA -0.084 4.655 4.740 -0.003 0.000 0.184 429 N C 1.558 177.029 175.510 -0.065 0.000 1.021 429 N CA 1.135 54.136 53.050 -0.082 0.000 0.854 429 N CB -0.329 37.977 38.487 -0.302 0.000 0.994 429 N HN 0.123 nan 8.380 nan 0.000 0.426 430 F N 2.116 121.982 119.950 -0.141 0.000 2.095 430 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 430 F C 2.179 177.961 175.800 -0.031 0.000 1.104 430 F CA 1.551 59.506 58.000 -0.075 0.000 1.232 430 F CB -0.348 38.649 39.000 -0.005 0.000 0.987 430 F HN 0.040 nan 8.300 nan 0.000 0.475 431 Q N -1.240 118.498 119.800 -0.102 0.000 2.135 431 Q HA -0.281 4.057 4.340 -0.003 0.000 0.204 431 Q C 2.106 177.987 176.000 -0.198 0.000 0.981 431 Q CA 1.906 57.592 55.803 -0.195 0.000 0.856 431 Q CB -0.501 28.227 28.738 -0.016 0.000 0.902 431 Q HN 0.645 nan 8.270 nan 0.000 0.425 432 H N -0.533 118.428 119.070 -0.182 0.000 2.357 432 H HA 0.037 4.591 4.556 -0.003 0.000 0.301 432 H C 0.569 175.777 175.328 -0.200 0.000 1.082 432 H CA 1.418 57.370 56.048 -0.159 0.000 1.342 432 H CB -0.068 29.628 29.762 -0.111 0.000 1.389 432 H HN 0.302 nan 8.280 nan 0.000 0.511 433 G N -2.457 106.240 108.800 -0.171 0.000 2.662 433 G HA2 0.237 4.195 3.960 -0.003 0.000 0.686 433 G HA3 0.237 4.195 3.960 -0.003 0.000 0.686 433 G C 0.670 175.537 174.900 -0.055 0.000 1.271 433 G CA 0.075 45.041 45.100 -0.222 0.000 0.816 433 G HN 1.281 nan 8.290 nan 0.000 0.608 434 G N -1.321 107.461 108.800 -0.031 0.000 2.147 434 G HA2 0.178 4.136 3.960 -0.003 0.000 0.244 434 G HA3 0.178 4.136 3.960 -0.003 0.000 0.244 434 G C 0.959 175.884 174.900 0.043 0.000 1.005 434 G CA 1.411 46.532 45.100 0.035 0.000 0.713 434 G HN 2.817 nan 8.290 nan 0.000 0.515 435 T N -0.561 113.994 114.554 0.001 0.000 2.926 435 T HA 0.475 4.823 4.350 -0.003 0.000 0.307 435 T C 0.806 175.546 174.700 0.067 0.000 1.059 435 T CA 0.207 62.286 62.100 -0.035 0.000 1.122 435 T CB 1.332 70.053 68.868 -0.244 0.000 0.972 435 T HN 0.930 nan 8.240 nan 0.000 0.545 436 N N 1.500 120.259 118.700 0.099 0.000 2.364 436 N HA 0.232 4.971 4.740 -0.003 0.000 0.264 436 N C 1.183 176.726 175.510 0.056 0.000 1.263 436 N CA -0.709 52.390 53.050 0.082 0.000 0.959 436 N CB -0.044 38.489 38.487 0.077 0.000 1.204 436 N HN 0.717 nan 8.380 nan 0.000 0.550 437 I N -3.799 116.717 120.570 -0.089 0.000 2.567 437 I HA -0.129 4.039 4.170 -0.003 0.000 0.257 437 I C 1.175 177.172 176.117 -0.201 0.000 1.184 437 I CA 1.351 62.542 61.300 -0.180 0.000 1.451 437 I CB -0.662 37.154 38.000 -0.306 0.000 1.089 437 I HN 0.448 nan 8.210 nan 0.000 0.441 438 H N -0.894 118.207 119.070 0.052 0.000 2.548 438 H HA 0.010 4.564 4.556 -0.003 0.000 0.268 438 H C 1.688 177.045 175.328 0.049 0.000 0.975 438 H CA 1.061 57.129 56.048 0.032 0.000 1.195 438 H CB -0.368 29.413 29.762 0.033 0.000 1.397 438 H HN 0.489 nan 8.280 nan 0.000 0.572 439 Y N 1.606 121.961 120.300 0.091 0.000 2.145 439 Y HA -0.227 4.322 4.550 -0.002 0.000 0.286 439 Y C 2.430 178.359 175.900 0.050 0.000 1.145 439 Y CA 1.090 59.236 58.100 0.077 0.000 1.148 439 Y CB -0.381 38.127 38.460 0.079 0.000 0.981 439 Y HN 0.097 nan 8.280 nan 0.000 0.507 440 L N 0.780 122.007 121.223 0.006 0.000 2.017 440 L HA -0.189 4.150 4.340 -0.003 0.000 0.208 440 L C 2.093 178.871 176.870 -0.153 0.000 1.073 440 L CA 2.095 56.884 54.840 -0.085 0.000 0.745 440 L CB -0.855 41.202 42.059 -0.004 0.000 0.894 440 L HN 0.311 nan 8.230 nan 0.000 0.432 441 E N -0.835 119.301 120.200 -0.106 0.000 2.153 441 E HA -0.235 4.113 4.350 -0.003 0.000 0.194 441 E C 2.031 178.568 176.600 -0.105 0.000 0.988 441 E CA 0.978 57.318 56.400 -0.099 0.000 0.811 441 E CB 0.038 29.703 29.700 -0.059 0.000 0.746 441 E HN 0.312 nan 8.360 nan 0.000 0.466 442 K N 1.121 121.438 120.400 -0.138 0.000 2.057 442 K HA -0.098 4.221 4.320 -0.003 0.000 0.206 442 K C 1.874 178.347 176.600 -0.211 0.000 1.050 442 K CA 0.935 57.130 56.287 -0.153 0.000 0.935 442 K CB -0.163 32.253 32.500 -0.140 0.000 0.715 442 K HN -0.063 nan 8.250 nan 0.000 0.439 443 K N 0.701 120.877 120.400 -0.373 0.000 2.032 443 K HA -0.130 4.188 4.320 -0.003 0.000 0.209 443 K C 1.886 178.408 176.600 -0.130 0.000 1.048 443 K CA 1.399 57.499 56.287 -0.311 0.000 0.927 443 K CB -0.178 32.066 32.500 -0.426 0.000 0.712 443 K HN 0.050 nan 8.250 nan 0.000 0.441 444 L N -0.024 121.141 121.223 -0.097 0.000 2.141 444 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 444 L C 2.590 179.460 176.870 -0.000 0.000 1.094 444 L CA 1.212 56.046 54.840 -0.010 0.000 0.763 444 L CB -0.631 41.436 42.059 0.013 0.000 0.908 444 L HN 0.408 nan 8.230 nan 0.000 0.437 445 G N 0.251 109.032 108.800 -0.031 0.000 2.422 445 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.218 445 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.218 445 G C 0.978 175.868 174.900 -0.016 0.000 1.146 445 G CA 0.227 45.316 45.100 -0.018 0.000 0.769 445 G HN 0.084 nan 8.290 nan 0.000 0.547 446 L N 0.000 121.205 121.223 -0.030 0.000 2.949 446 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 446 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 446 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502