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 2w6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 2.656 123.881 121.223 0.004 0.000 2.455 2 L HA 0.176 4.515 4.340 -0.002 0.000 0.272 2 L C 0.786 177.664 176.870 0.014 0.000 1.174 2 L CA 0.005 54.851 54.840 0.011 0.000 0.869 2 L CB 0.220 42.285 42.059 0.011 0.000 1.130 2 L HN 0.851 nan 8.230 nan 0.000 0.474 3 D N 2.092 122.504 120.400 0.019 0.000 2.117 3 D HA -0.089 4.549 4.640 -0.002 0.000 0.198 3 D C 0.478 176.791 176.300 0.022 0.000 0.982 3 D CA 1.420 55.432 54.000 0.020 0.000 0.828 3 D CB 0.415 41.228 40.800 0.022 0.000 0.967 3 D HN 0.474 nan 8.370 nan 0.000 0.464 4 K N -0.340 120.077 120.400 0.029 0.000 2.561 4 K HA 0.348 4.667 4.320 -0.002 0.000 0.254 4 K C -1.610 175.008 176.600 0.030 0.000 0.942 4 K CA -0.785 55.519 56.287 0.028 0.000 0.818 4 K CB 1.185 33.703 32.500 0.030 0.000 1.306 4 K HN 0.172 nan 8.250 nan 0.000 0.435 5 I N 0.209 120.791 120.570 0.020 0.000 2.828 5 I HA 0.551 4.720 4.170 -0.002 0.000 0.302 5 I C -1.064 175.055 176.117 0.004 0.000 1.101 5 I CA -1.115 60.194 61.300 0.014 0.000 1.031 5 I CB 2.200 40.212 38.000 0.021 0.000 1.231 5 I HN 0.173 nan 8.210 nan 0.000 0.427 6 V N 5.703 125.609 119.914 -0.013 0.000 2.432 6 V HA 0.322 4.441 4.120 -0.002 0.000 0.275 6 V C 0.337 176.439 176.094 0.013 0.000 1.043 6 V CA -0.270 62.023 62.300 -0.011 0.000 0.925 6 V CB 1.177 32.970 31.823 -0.049 0.000 0.985 6 V HN 0.495 nan 8.190 nan 0.000 0.466 7 I N 4.792 125.372 120.570 0.016 0.000 2.281 7 I HA 0.315 4.484 4.170 -0.002 0.000 0.293 7 I C 0.894 177.005 176.117 -0.009 0.000 1.085 7 I CA -0.019 61.270 61.300 -0.019 0.000 1.257 7 I CB 0.973 38.943 38.000 -0.051 0.000 1.430 7 I HN 0.680 nan 8.210 nan 0.000 0.489 8 A N 6.316 129.138 122.820 0.003 0.000 3.168 8 A HA 0.377 4.696 4.320 -0.002 0.000 0.260 8 A C 0.118 177.653 177.584 -0.081 0.000 1.598 8 A CA -0.059 51.988 52.037 0.017 0.000 1.285 8 A CB -0.494 18.570 19.000 0.106 0.000 1.149 8 A HN 0.783 nan 8.150 nan 0.000 0.630 9 N N 0.115 118.706 118.700 -0.183 0.000 3.441 9 N HA 0.408 5.147 4.740 -0.002 0.000 0.313 9 N C -1.010 174.171 175.510 -0.549 0.000 1.526 9 N CA -0.330 52.466 53.050 -0.424 0.000 0.871 9 N CB 1.218 39.502 38.487 -0.339 0.000 1.779 9 N HN 0.664 nan 8.380 nan 0.000 0.529 10 R N -0.928 119.187 120.500 -0.641 0.000 2.844 10 R HA 0.679 5.018 4.340 -0.002 0.000 0.264 10 R C 0.516 176.480 176.300 -0.561 0.000 1.077 10 R CA 0.005 55.753 56.100 -0.587 0.000 0.953 10 R CB 0.162 29.956 30.300 -0.843 0.000 1.272 10 R HN 0.690 nan 8.270 nan 0.000 0.447 11 G N 1.019 109.460 108.800 -0.597 0.000 2.582 11 G HA2 -0.464 3.495 3.960 -0.002 0.000 0.288 11 G HA3 -0.464 3.495 3.960 -0.002 0.000 0.288 11 G C 0.646 175.140 174.900 -0.676 0.000 1.247 11 G CA 1.075 45.567 45.100 -1.013 0.000 0.972 11 G HN 1.013 nan 8.290 nan 0.000 0.557 12 E N -0.385 119.609 120.200 -0.343 0.000 2.106 12 E HA 0.058 4.407 4.350 -0.002 0.000 0.192 12 E C 2.479 178.972 176.600 -0.178 0.000 0.984 12 E CA 1.971 58.312 56.400 -0.097 0.000 0.806 12 E CB -0.152 29.547 29.700 -0.002 0.000 0.750 12 E HN 0.750 nan 8.360 nan 0.000 0.458 13 I N 0.822 121.244 120.570 -0.247 0.000 2.439 13 I HA -0.017 4.152 4.170 -0.002 0.000 0.251 13 I C 2.198 178.073 176.117 -0.404 0.000 1.139 13 I CA 1.172 62.289 61.300 -0.305 0.000 1.438 13 I CB -0.586 37.042 38.000 -0.620 0.000 1.085 13 I HN 0.234 nan 8.210 nan 0.000 0.427 14 A N 0.105 122.602 122.820 -0.538 0.000 1.902 14 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 14 A C 2.228 179.484 177.584 -0.548 0.000 1.181 14 A CA 1.892 53.493 52.037 -0.726 0.000 0.623 14 A CB -1.122 17.061 19.000 -1.362 0.000 0.818 14 A HN 0.468 nan 8.150 nan 0.000 0.443 15 L N -0.138 120.855 121.223 -0.383 0.000 2.046 15 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 15 L C 2.427 179.230 176.870 -0.112 0.000 1.077 15 L CA 2.533 57.291 54.840 -0.136 0.000 0.747 15 L CB -0.686 41.338 42.059 -0.057 0.000 0.896 15 L HN 0.450 nan 8.230 nan 0.000 0.432 16 R N 0.026 120.449 120.500 -0.129 0.000 2.083 16 R HA -0.168 4.171 4.340 -0.002 0.000 0.237 16 R C 2.150 178.386 176.300 -0.106 0.000 1.137 16 R CA 2.328 58.383 56.100 -0.076 0.000 0.951 16 R CB -0.799 29.489 30.300 -0.021 0.000 0.851 16 R HN 0.521 nan 8.270 nan 0.000 0.434 17 I N 0.222 120.670 120.570 -0.203 0.000 2.252 17 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 17 I C 2.328 178.367 176.117 -0.129 0.000 1.102 17 I CA 1.061 62.221 61.300 -0.234 0.000 1.385 17 I CB -0.315 37.427 38.000 -0.430 0.000 1.064 17 I HN 0.229 nan 8.210 nan 0.000 0.414 18 L N 0.883 122.042 121.223 -0.106 0.000 2.042 18 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 18 L C 2.786 179.645 176.870 -0.020 0.000 1.076 18 L CA 1.704 56.524 54.840 -0.034 0.000 0.749 18 L CB -0.296 41.774 42.059 0.018 0.000 0.893 18 L HN 0.088 nan 8.230 nan 0.000 0.432 19 R N -0.403 120.084 120.500 -0.022 0.000 2.081 19 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 19 R C 2.344 178.640 176.300 -0.007 0.000 1.131 19 R CA 1.307 57.403 56.100 -0.007 0.000 0.960 19 R CB -0.643 29.656 30.300 -0.002 0.000 0.856 19 R HN 0.557 nan 8.270 nan 0.000 0.436 20 A N 0.648 123.459 122.820 -0.016 0.000 1.902 20 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 20 A C 2.407 179.988 177.584 -0.005 0.000 1.181 20 A CA 1.499 53.531 52.037 -0.009 0.000 0.623 20 A CB -0.872 18.118 19.000 -0.017 0.000 0.818 20 A HN 0.456 nan 8.150 nan 0.000 0.443 21 C N -0.647 118.647 119.300 -0.009 0.000 2.413 21 C HA -0.102 4.357 4.460 -0.002 0.000 0.276 21 C C 2.734 177.725 174.990 0.002 0.000 1.236 21 C CA 1.383 60.400 59.018 -0.001 0.000 1.735 21 C CB -1.084 26.655 27.740 -0.002 0.000 2.031 21 C HN 0.623 nan 8.230 nan 0.000 0.474 22 K N 0.598 120.999 120.400 0.002 0.000 2.063 22 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 22 K C 1.888 178.491 176.600 0.005 0.000 1.048 22 K CA 1.483 57.773 56.287 0.004 0.000 0.928 22 K CB -0.264 32.239 32.500 0.005 0.000 0.713 22 K HN 0.604 nan 8.250 nan 0.000 0.442 23 E N 0.589 120.792 120.200 0.005 0.000 2.160 23 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 23 E C 1.650 178.253 176.600 0.005 0.000 0.991 23 E CA 0.906 57.309 56.400 0.006 0.000 0.810 23 E CB -0.001 29.703 29.700 0.007 0.000 0.742 23 E HN 0.275 nan 8.360 nan 0.000 0.466 24 L N -0.695 120.531 121.223 0.005 0.000 2.592 24 L HA 0.177 4.516 4.340 -0.002 0.000 0.227 24 L C 1.236 178.109 176.870 0.005 0.000 1.127 24 L CA 0.225 55.068 54.840 0.004 0.000 0.884 24 L CB 0.237 42.299 42.059 0.004 0.000 1.065 24 L HN 0.253 nan 8.230 nan 0.000 0.457 25 G N 1.258 110.061 108.800 0.005 0.000 2.160 25 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.251 25 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.251 25 G C 0.167 175.071 174.900 0.007 0.000 1.008 25 G CA -0.134 44.969 45.100 0.006 0.000 0.724 25 G HN 0.306 nan 8.290 nan 0.000 0.514 26 I N 0.570 121.144 120.570 0.007 0.000 2.371 26 I HA 0.238 4.407 4.170 -0.002 0.000 0.290 26 I C 0.924 177.047 176.117 0.010 0.000 1.028 26 I CA -0.484 60.821 61.300 0.010 0.000 1.345 26 I CB 0.916 38.922 38.000 0.010 0.000 1.407 26 I HN -0.003 nan 8.210 nan 0.000 0.501 27 K N 4.234 124.641 120.400 0.012 0.000 2.382 27 K HA 0.220 4.539 4.320 -0.002 0.000 0.275 27 K C 0.042 176.650 176.600 0.014 0.000 1.009 27 K CA -0.175 56.120 56.287 0.012 0.000 0.970 27 K CB 0.565 33.073 32.500 0.014 0.000 0.934 27 K HN 0.658 nan 8.250 nan 0.000 0.479 28 T N -1.592 112.971 114.554 0.014 0.000 2.823 28 T HA 0.470 4.819 4.350 -0.002 0.000 0.279 28 T C -0.336 174.376 174.700 0.020 0.000 0.998 28 T CA -0.972 61.139 62.100 0.019 0.000 0.994 28 T CB 1.195 70.078 68.868 0.025 0.000 0.960 28 T HN 0.137 nan 8.240 nan 0.000 0.448 29 V N 2.256 122.184 119.914 0.023 0.000 2.378 29 V HA 0.690 4.809 4.120 -0.002 0.000 0.288 29 V C 0.266 176.387 176.094 0.046 0.000 1.016 29 V CA -1.040 61.274 62.300 0.022 0.000 0.840 29 V CB 1.109 32.933 31.823 0.002 0.000 0.994 29 V HN 1.233 nan 8.190 nan 0.000 0.431 30 A N 5.470 128.328 122.820 0.063 0.000 2.366 30 A HA 0.695 5.014 4.320 -0.002 0.000 0.322 30 A C -0.057 177.613 177.584 0.143 0.000 1.397 30 A CA -0.475 51.632 52.037 0.116 0.000 0.984 30 A CB 0.566 19.566 19.000 -0.000 0.000 1.149 30 A HN 1.165 nan 8.150 nan 0.000 0.540 31 V N 2.160 122.141 119.914 0.111 0.000 2.546 31 V HA 0.789 4.908 4.120 -0.002 0.000 0.284 31 V C -0.311 175.855 176.094 0.121 0.000 1.050 31 V CA -0.186 62.126 62.300 0.020 0.000 0.981 31 V CB 0.199 31.996 31.823 -0.043 0.000 0.990 31 V HN 1.106 nan 8.190 nan 0.000 0.474 32 H N 1.254 120.292 119.070 -0.052 0.000 3.037 32 H HA 0.760 5.315 4.556 -0.002 0.000 0.355 32 H C -0.237 174.951 175.328 -0.233 0.000 1.263 32 H CA -0.183 55.837 56.048 -0.046 0.000 1.129 32 H CB 0.954 30.731 29.762 0.026 0.000 1.861 32 H HN 0.931 nan 8.280 nan 0.000 0.546 33 S N 0.431 116.013 115.700 -0.198 0.000 2.624 33 S HA 0.128 4.597 4.470 -0.002 0.000 0.263 33 S C 1.218 175.881 174.600 0.104 0.000 1.287 33 S CA -0.105 57.994 58.200 -0.169 0.000 0.990 33 S CB 0.919 64.062 63.200 -0.095 0.000 0.950 33 S HN 1.063 nan 8.310 nan 0.000 0.561 34 S N 0.483 116.202 115.700 0.033 0.000 2.447 34 S HA -0.017 4.452 4.470 -0.002 0.000 0.233 34 S C 1.776 176.454 174.600 0.129 0.000 1.006 34 S CA 0.510 58.759 58.200 0.082 0.000 0.957 34 S CB -1.008 62.198 63.200 0.011 0.000 0.773 34 S HN 1.108 nan 8.310 nan 0.000 0.507 35 A N 1.122 124.038 122.820 0.160 0.000 2.167 35 A HA 0.116 4.435 4.320 -0.002 0.000 0.214 35 A C 1.217 178.963 177.584 0.270 0.000 1.151 35 A CA 0.895 53.072 52.037 0.233 0.000 0.735 35 A CB -0.144 19.059 19.000 0.339 0.000 0.802 35 A HN 0.415 nan 8.150 nan 0.000 0.467 36 D N -0.983 119.576 120.400 0.264 0.000 2.559 36 D HA 0.165 4.804 4.640 -0.002 0.000 0.234 36 D C 1.382 177.704 176.300 0.036 0.000 1.226 36 D CA -0.075 54.059 54.000 0.224 0.000 0.830 36 D CB 0.097 41.055 40.800 0.263 0.000 1.028 36 D HN 0.364 nan 8.370 nan 0.000 0.492 37 R N 0.260 120.764 120.500 0.007 0.000 2.152 37 R HA -0.051 4.288 4.340 -0.002 0.000 0.232 37 R C 0.339 176.563 176.300 -0.125 0.000 1.117 37 R CA 0.872 56.858 56.100 -0.190 0.000 0.981 37 R CB 0.223 30.510 30.300 -0.022 0.000 0.870 37 R HN 0.035 nan 8.270 nan 0.000 0.451 38 D N 0.370 120.803 120.400 0.056 0.000 2.388 38 D HA 0.102 4.741 4.640 -0.002 0.000 0.221 38 D C 0.039 176.502 176.300 0.272 0.000 1.133 38 D CA 0.018 54.118 54.000 0.167 0.000 0.831 38 D CB 0.243 41.204 40.800 0.268 0.000 0.962 38 D HN 0.109 nan 8.370 nan 0.000 0.502 39 L N 1.251 122.561 121.223 0.145 0.000 2.490 39 L HA -0.002 4.337 4.340 -0.002 0.000 0.274 39 L C 2.049 178.952 176.870 0.056 0.000 1.201 39 L CA 0.086 54.995 54.840 0.115 0.000 0.869 39 L CB 1.051 43.143 42.059 0.054 0.000 1.123 39 L HN -0.117 nan 8.230 nan 0.000 0.484 40 K N 2.285 122.761 120.400 0.127 0.000 2.044 40 K HA -0.253 4.066 4.320 -0.002 0.000 0.210 40 K C 2.082 178.693 176.600 0.019 0.000 1.049 40 K CA 2.018 58.350 56.287 0.075 0.000 0.927 40 K CB -0.105 32.460 32.500 0.109 0.000 0.713 40 K HN 0.824 nan 8.250 nan 0.000 0.443 41 H N -0.501 118.548 119.070 -0.035 0.000 2.423 41 H HA -0.046 4.509 4.556 -0.002 0.000 0.297 41 H C 1.885 177.184 175.328 -0.049 0.000 1.075 41 H CA 1.273 57.290 56.048 -0.052 0.000 1.342 41 H CB -0.494 29.220 29.762 -0.080 0.000 1.395 41 H HN 0.056 nan 8.280 nan 0.000 0.530 42 V N 1.900 121.348 119.914 -0.777 0.000 2.343 42 V HA -0.229 3.889 4.120 -0.002 0.000 0.247 42 V C 3.090 179.026 176.094 -0.263 0.000 1.051 42 V CA 1.526 63.485 62.300 -0.568 0.000 1.036 42 V CB -0.595 30.890 31.823 -0.563 0.000 0.654 42 V HN 0.291 nan 8.190 nan 0.000 0.451 43 L N -0.829 120.282 121.223 -0.187 0.000 2.201 43 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 43 L C 2.099 178.920 176.870 -0.083 0.000 1.105 43 L CA 1.260 56.032 54.840 -0.113 0.000 0.775 43 L CB -0.367 41.635 42.059 -0.096 0.000 0.913 43 L HN 0.316 nan 8.230 nan 0.000 0.440 44 L N -0.736 120.443 121.223 -0.073 0.000 2.567 44 L HA 0.220 4.559 4.340 -0.002 0.000 0.225 44 L C 1.288 178.142 176.870 -0.027 0.000 1.119 44 L CA -0.501 54.316 54.840 -0.037 0.000 0.871 44 L CB -0.153 41.898 42.059 -0.012 0.000 1.036 44 L HN 0.091 nan 8.230 nan 0.000 0.459 45 A N -0.116 122.678 122.820 -0.045 0.000 2.332 45 A HA 0.090 4.408 4.320 -0.002 0.000 0.258 45 A C 0.665 178.241 177.584 -0.014 0.000 1.087 45 A CA -0.345 51.680 52.037 -0.019 0.000 0.802 45 A CB 0.330 19.314 19.000 -0.026 0.000 1.042 45 A HN 0.114 nan 8.150 nan 0.000 0.489 46 D N 0.296 120.696 120.400 -0.001 0.000 2.123 46 D HA -0.013 4.625 4.640 -0.002 0.000 0.200 46 D C 0.239 176.540 176.300 0.001 0.000 0.976 46 D CA 1.436 55.437 54.000 0.000 0.000 0.831 46 D CB 0.262 41.066 40.800 0.005 0.000 0.974 46 D HN 0.742 nan 8.370 nan 0.000 0.469 47 E N -0.715 119.488 120.200 0.005 0.000 2.343 47 E HA 0.431 4.780 4.350 -0.002 0.000 0.270 47 E C -0.672 175.939 176.600 0.018 0.000 0.895 47 E CA -0.600 55.805 56.400 0.009 0.000 0.767 47 E CB 2.517 32.223 29.700 0.009 0.000 1.248 47 E HN -0.042 nan 8.360 nan 0.000 0.440 48 T N -1.889 112.684 114.554 0.032 0.000 2.900 48 T HA 0.671 5.020 4.350 -0.002 0.000 0.295 48 T C -0.814 173.922 174.700 0.059 0.000 1.044 48 T CA -0.730 61.419 62.100 0.081 0.000 0.995 48 T CB 1.278 70.217 68.868 0.119 0.000 1.072 48 T HN 0.152 nan 8.240 nan 0.000 0.473 49 V N 1.771 121.689 119.914 0.008 0.000 2.569 49 V HA 0.411 4.530 4.120 -0.002 0.000 0.301 49 V C 0.188 176.033 176.094 -0.415 0.000 1.044 49 V CA -1.187 61.040 62.300 -0.122 0.000 0.874 49 V CB 1.419 33.181 31.823 -0.101 0.000 1.002 49 V HN 1.291 nan 8.190 nan 0.000 0.424 50 C N 6.903 125.922 119.300 -0.469 0.000 2.555 50 C HA 0.422 4.881 4.460 -0.002 0.000 0.385 50 C C 1.728 176.489 174.990 -0.382 0.000 1.296 50 C CA -0.240 58.373 59.018 -0.675 0.000 1.757 50 C CB -1.289 26.250 27.740 -0.336 0.000 2.445 50 C HN 0.887 nan 8.230 nan 0.000 0.571 51 I N 4.326 124.656 120.570 -0.401 0.000 3.860 51 I HA 0.509 4.678 4.170 -0.002 0.000 0.319 51 I C 0.897 176.869 176.117 -0.242 0.000 1.279 51 I CA 0.517 61.649 61.300 -0.280 0.000 1.220 51 I CB -0.434 37.398 38.000 -0.280 0.000 1.027 51 I HN 0.769 nan 8.210 nan 0.000 0.428 52 G N 1.421 110.073 108.800 -0.247 0.000 2.341 52 G HA2 0.212 4.170 3.960 -0.002 0.000 0.293 52 G HA3 0.212 4.170 3.960 -0.002 0.000 0.293 52 G C -3.272 171.526 174.900 -0.169 0.000 1.298 52 G CA -0.719 44.270 45.100 -0.185 0.000 0.868 52 G HN -0.100 nan 8.290 nan 0.000 0.540 53 P HA 0.387 nan 4.420 nan 0.000 0.275 53 P C 1.186 178.390 177.300 -0.160 0.000 1.270 53 P CA 0.753 63.774 63.100 -0.131 0.000 0.791 53 P CB 0.820 32.447 31.700 -0.121 0.000 1.089 54 A N 0.307 122.989 122.820 -0.230 0.000 1.883 54 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 54 A C -1.115 176.311 177.584 -0.264 0.000 1.186 54 A CA 1.418 53.262 52.037 -0.323 0.000 0.624 54 A CB -2.601 15.838 19.000 -0.935 0.000 0.822 54 A HN 0.532 nan 8.150 nan 0.000 0.444 55 P HA 0.132 nan 4.420 nan 0.000 0.264 55 P C 0.573 177.905 177.300 0.053 0.000 1.193 55 P CA 0.438 63.471 63.100 -0.112 0.000 0.763 55 P CB 0.869 32.514 31.700 -0.092 0.000 0.810 56 S N 2.064 117.898 115.700 0.224 0.000 2.383 56 S HA -0.146 4.323 4.470 -0.002 0.000 0.229 56 S C 1.899 176.585 174.600 0.144 0.000 1.030 56 S CA 1.057 59.450 58.200 0.322 0.000 1.002 56 S CB -0.738 62.800 63.200 0.564 0.000 0.829 56 S HN 0.416 nan 8.310 nan 0.000 0.467 57 V N 1.475 121.449 119.914 0.101 0.000 2.469 57 V HA -0.135 3.984 4.120 -0.002 0.000 0.251 57 V C 1.810 177.901 176.094 -0.005 0.000 1.064 57 V CA 1.665 63.995 62.300 0.050 0.000 1.066 57 V CB -0.275 31.572 31.823 0.041 0.000 0.667 57 V HN 0.311 nan 8.190 nan 0.000 0.461 58 K N -0.599 119.780 120.400 -0.035 0.000 2.358 58 K HA 0.188 4.507 4.320 -0.002 0.000 0.197 58 K C 1.499 178.013 176.600 -0.143 0.000 1.025 58 K CA 0.855 57.095 56.287 -0.077 0.000 1.104 58 K CB 0.725 33.179 32.500 -0.077 0.000 0.855 58 K HN 0.740 nan 8.250 nan 0.000 0.531 59 S N -1.182 114.405 115.700 -0.189 0.000 3.517 59 S HA 0.054 4.523 4.470 -0.002 0.000 0.173 59 S C 1.503 175.851 174.600 -0.421 0.000 0.785 59 S CA -0.277 57.685 58.200 -0.395 0.000 0.932 59 S CB -0.587 62.244 63.200 -0.616 0.000 1.213 59 S HN 0.057 nan 8.310 nan 0.000 0.772 60 Y N 2.259 122.421 120.300 -0.230 0.000 2.571 60 Y HA 0.403 4.951 4.550 -0.003 0.000 0.294 60 Y C 1.732 177.458 175.900 -0.289 0.000 1.141 60 Y CA 0.264 58.093 58.100 -0.452 0.000 1.308 60 Y CB -0.509 37.281 38.460 -1.117 0.000 1.002 60 Y HN 0.232 nan 8.280 nan 0.000 0.551 61 L N -0.501 120.716 121.223 -0.010 0.000 2.693 61 L HA 0.137 4.476 4.340 -0.002 0.000 0.235 61 L C 0.588 177.407 176.870 -0.084 0.000 1.127 61 L CA -0.109 54.724 54.840 -0.013 0.000 0.914 61 L CB -0.017 42.097 42.059 0.091 0.000 1.193 61 L HN -0.017 nan 8.230 nan 0.000 0.502 62 N N 1.569 120.203 118.700 -0.110 0.000 2.605 62 N HA 0.147 4.886 4.740 -0.002 0.000 0.258 62 N C 1.027 176.485 175.510 -0.087 0.000 1.156 62 N CA 0.153 53.148 53.050 -0.091 0.000 1.008 62 N CB 0.450 38.873 38.487 -0.107 0.000 1.354 62 N HN 0.196 nan 8.380 nan 0.000 0.509 63 I N 3.756 124.291 120.570 -0.058 0.000 2.127 63 I HA -0.203 3.966 4.170 -0.002 0.000 0.241 63 I C -0.675 175.493 176.117 0.084 0.000 1.075 63 I CA 1.080 62.394 61.300 0.024 0.000 1.334 63 I CB -0.985 37.084 38.000 0.115 0.000 1.040 63 I HN 0.388 nan 8.210 nan 0.000 0.405 64 P HA -0.189 nan 4.420 nan 0.000 0.215 64 P C 1.462 178.770 177.300 0.014 0.000 1.153 64 P CA 1.916 65.040 63.100 0.040 0.000 0.853 64 P CB -0.057 31.656 31.700 0.021 0.000 0.788 65 A N -0.945 121.863 122.820 -0.021 0.000 1.933 65 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 65 A C 2.203 179.754 177.584 -0.056 0.000 1.175 65 A CA 1.415 53.419 52.037 -0.054 0.000 0.628 65 A CB -1.553 17.391 19.000 -0.094 0.000 0.814 65 A HN 0.130 nan 8.150 nan 0.000 0.444 66 I N -0.584 119.967 120.570 -0.033 0.000 2.286 66 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 66 I C 2.213 178.319 176.117 -0.018 0.000 1.104 66 I CA 1.025 62.317 61.300 -0.014 0.000 1.397 66 I CB -0.238 37.785 38.000 0.039 0.000 1.072 66 I HN 0.271 nan 8.210 nan 0.000 0.417 67 I N -0.014 120.574 120.570 0.030 0.000 2.315 67 I HA -0.252 3.916 4.170 -0.002 0.000 0.248 67 I C 2.593 178.671 176.117 -0.064 0.000 1.117 67 I CA 1.100 62.379 61.300 -0.035 0.000 1.404 67 I CB -0.283 37.770 38.000 0.088 0.000 1.071 67 I HN 0.128 nan 8.210 nan 0.000 0.419 68 S N 0.726 116.417 115.700 -0.016 0.000 2.368 68 S HA -0.180 4.289 4.470 -0.002 0.000 0.225 68 S C 2.277 176.851 174.600 -0.043 0.000 1.030 68 S CA 1.384 59.578 58.200 -0.010 0.000 0.999 68 S CB -0.333 62.861 63.200 -0.010 0.000 0.844 68 S HN 0.548 nan 8.310 nan 0.000 0.459 69 A N 1.545 124.321 122.820 -0.073 0.000 1.908 69 A HA 0.042 4.361 4.320 -0.002 0.000 0.218 69 A C 2.354 179.872 177.584 -0.110 0.000 1.181 69 A CA 1.812 53.800 52.037 -0.082 0.000 0.627 69 A CB -1.109 17.838 19.000 -0.089 0.000 0.818 69 A HN 0.525 nan 8.150 nan 0.000 0.445 70 A N -0.277 122.412 122.820 -0.217 0.000 1.902 70 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 70 A C 1.948 179.412 177.584 -0.199 0.000 1.181 70 A CA 1.646 53.453 52.037 -0.383 0.000 0.623 70 A CB -0.547 17.881 19.000 -0.953 0.000 0.818 70 A HN 0.640 nan 8.150 nan 0.000 0.443 71 E N -0.203 119.963 120.200 -0.056 0.000 2.051 71 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 71 E C 2.010 178.674 176.600 0.108 0.000 0.991 71 E CA 1.608 58.135 56.400 0.212 0.000 0.799 71 E CB -0.462 29.364 29.700 0.209 0.000 0.748 71 E HN 0.901 nan 8.360 nan 0.000 0.449 72 I N -0.397 120.197 120.570 0.041 0.000 2.493 72 I HA -0.124 4.045 4.170 -0.002 0.000 0.254 72 I C 2.305 178.437 176.117 0.024 0.000 1.160 72 I CA 1.602 62.918 61.300 0.027 0.000 1.445 72 I CB -0.459 37.543 38.000 0.004 0.000 1.086 72 I HN -0.058 nan 8.210 nan 0.000 0.433 73 T N -2.066 112.499 114.554 0.017 0.000 3.081 73 T HA 0.393 4.742 4.350 -0.002 0.000 0.250 73 T C 1.575 176.299 174.700 0.039 0.000 1.100 73 T CA 0.256 62.366 62.100 0.017 0.000 1.038 73 T CB -0.067 68.800 68.868 -0.000 0.000 0.962 73 T HN 0.759 nan 8.240 nan 0.000 0.516 74 G N 1.552 110.395 108.800 0.072 0.000 2.221 74 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.265 74 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.265 74 G C 0.282 175.250 174.900 0.114 0.000 1.041 74 G CA -0.067 45.094 45.100 0.101 0.000 0.807 74 G HN 1.141 nan 8.290 nan 0.000 0.502 75 A N -0.955 121.929 122.820 0.106 0.000 2.406 75 A HA 0.731 5.050 4.320 -0.002 0.000 0.243 75 A C 1.662 179.384 177.584 0.229 0.000 1.082 75 A CA 0.718 52.808 52.037 0.089 0.000 0.786 75 A CB 0.914 19.903 19.000 -0.019 0.000 1.029 75 A HN 1.660 nan 8.150 nan 0.000 0.495 76 V N -2.745 117.281 119.914 0.187 0.000 3.604 76 V HA 0.649 4.768 4.120 -0.002 0.000 0.277 76 V C 0.487 176.733 176.094 0.255 0.000 1.399 76 V CA 0.849 63.297 62.300 0.245 0.000 1.034 76 V CB -0.862 31.027 31.823 0.112 0.000 0.824 76 V HN 1.774 nan 8.190 nan 0.000 0.439 77 A N 0.056 122.967 122.820 0.152 0.000 2.610 77 A HA 0.864 5.183 4.320 -0.002 0.000 0.291 77 A C -1.392 176.196 177.584 0.006 0.000 1.086 77 A CA -0.612 51.475 52.037 0.084 0.000 0.677 77 A CB 1.649 20.666 19.000 0.029 0.000 1.278 77 A HN 0.288 nan 8.150 nan 0.000 0.414 78 I N 1.740 122.296 120.570 -0.023 0.000 2.478 78 I HA 0.300 4.469 4.170 -0.002 0.000 0.287 78 I C -0.963 175.096 176.117 -0.096 0.000 1.042 78 I CA -0.521 60.763 61.300 -0.026 0.000 1.067 78 I CB 1.940 39.954 38.000 0.023 0.000 1.233 78 I HN 0.735 nan 8.210 nan 0.000 0.431 79 H N 8.714 127.705 119.070 -0.132 0.000 2.556 79 H HA 0.349 4.904 4.556 -0.002 0.000 0.310 79 H C -2.089 173.160 175.328 -0.132 0.000 1.057 79 H CA -2.255 53.678 56.048 -0.191 0.000 1.264 79 H CB 1.998 31.668 29.762 -0.153 0.000 1.404 79 H HN 0.312 nan 8.280 nan 0.000 0.462 80 P HA 0.108 nan 4.420 nan 0.000 0.255 80 P C 0.842 178.230 177.300 0.146 0.000 1.248 80 P CA 0.893 64.104 63.100 0.184 0.000 0.807 80 P CB 0.730 32.579 31.700 0.249 0.000 1.150 81 G N 1.080 110.001 108.800 0.202 0.000 2.574 81 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.286 81 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.286 81 G C -0.518 174.412 174.900 0.049 0.000 1.212 81 G CA 0.568 45.625 45.100 -0.072 0.000 0.979 81 G HN 0.450 nan 8.290 nan 0.000 0.557 82 Y N -1.397 118.946 120.300 0.072 0.000 2.630 82 Y HA 0.708 5.256 4.550 -0.002 0.000 0.337 82 Y C 1.052 176.973 175.900 0.034 0.000 1.051 82 Y CA -0.461 57.676 58.100 0.061 0.000 1.121 82 Y CB 0.706 39.187 38.460 0.035 0.000 1.299 82 Y HN 2.537 nan 8.280 nan 0.000 0.498 83 G N 1.098 110.062 108.800 0.274 0.000 2.601 83 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.261 83 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.261 83 G C 0.185 175.116 174.900 0.053 0.000 1.289 83 G CA 0.613 45.733 45.100 0.033 0.000 0.920 83 G HN 1.307 nan 8.290 nan 0.000 0.571 84 F N -1.934 118.059 119.950 0.071 0.000 2.625 84 F HA -0.327 4.199 4.527 -0.002 0.000 0.222 84 F C 2.259 178.077 175.800 0.031 0.000 1.455 84 F CA 2.465 60.487 58.000 0.037 0.000 1.954 84 F CB -1.181 37.814 39.000 -0.008 0.000 0.472 84 F HN 0.430 nan 8.300 nan 0.000 0.266 85 L N 0.269 121.629 121.223 0.228 0.000 2.769 85 L HA 0.151 4.490 4.340 -0.002 0.000 0.240 85 L C 1.814 178.878 176.870 0.324 0.000 1.163 85 L CA 0.596 55.505 54.840 0.115 0.000 0.962 85 L CB -0.085 41.764 42.059 -0.350 0.000 1.258 85 L HN 0.501 nan 8.230 nan 0.000 0.513 86 S N -0.741 115.147 115.700 0.313 0.000 2.423 86 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 86 S C 1.302 176.111 174.600 0.348 0.000 1.014 86 S CA 0.812 59.234 58.200 0.370 0.000 0.965 86 S CB -0.030 63.328 63.200 0.263 0.000 0.785 86 S HN 0.396 nan 8.310 nan 0.000 0.495 87 E N 1.405 121.747 120.200 0.237 0.000 2.569 87 E HA 0.228 4.577 4.350 -0.002 0.000 0.205 87 E C -0.547 176.130 176.600 0.129 0.000 1.006 87 E CA -0.189 56.310 56.400 0.166 0.000 0.985 87 E CB -0.057 29.709 29.700 0.109 0.000 1.060 87 E HN 0.416 nan 8.360 nan 0.000 0.460 88 N N 1.233 120.036 118.700 0.172 0.000 2.469 88 N HA 0.150 4.889 4.740 -0.002 0.000 0.239 88 N C 0.643 176.198 175.510 0.074 0.000 1.053 88 N CA 0.045 53.177 53.050 0.137 0.000 0.937 88 N CB 1.273 39.867 38.487 0.179 0.000 1.163 88 N HN -0.021 nan 8.380 nan 0.000 0.509 89 A N 4.352 127.179 122.820 0.012 0.000 1.930 89 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 89 A C 1.843 179.381 177.584 -0.076 0.000 1.175 89 A CA 1.076 53.074 52.037 -0.066 0.000 0.627 89 A CB -0.205 18.770 19.000 -0.041 0.000 0.815 89 A HN 0.658 nan 8.150 nan 0.000 0.443 90 N N -0.795 117.904 118.700 -0.001 0.000 2.120 90 N HA -0.146 4.593 4.740 -0.002 0.000 0.188 90 N C 1.438 176.974 175.510 0.043 0.000 1.024 90 N CA 1.509 54.569 53.050 0.017 0.000 0.852 90 N CB -0.650 37.867 38.487 0.050 0.000 1.003 90 N HN 0.640 nan 8.380 nan 0.000 0.424 91 F N 1.457 121.359 119.950 -0.080 0.000 2.102 91 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 91 F C 2.202 177.886 175.800 -0.192 0.000 1.105 91 F CA 1.409 59.365 58.000 -0.073 0.000 1.239 91 F CB -0.105 38.893 39.000 -0.003 0.000 0.991 91 F HN 0.044 nan 8.300 nan 0.000 0.474 92 A N -0.022 122.419 122.820 -0.630 0.000 1.908 92 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 92 A C 2.160 179.402 177.584 -0.570 0.000 1.181 92 A CA 1.988 53.344 52.037 -1.135 0.000 0.627 92 A CB -1.074 17.122 19.000 -1.340 0.000 0.818 92 A HN 0.618 nan 8.150 nan 0.000 0.445 93 E N -0.501 119.498 120.200 -0.334 0.000 2.077 93 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 93 E C 2.213 178.729 176.600 -0.141 0.000 0.989 93 E CA 1.374 57.661 56.400 -0.188 0.000 0.800 93 E CB -0.145 29.485 29.700 -0.117 0.000 0.746 93 E HN 0.772 nan 8.360 nan 0.000 0.452 94 Q N -0.166 119.559 119.800 -0.124 0.000 2.119 94 Q HA -0.125 4.213 4.340 -0.002 0.000 0.201 94 Q C 2.321 178.286 176.000 -0.059 0.000 0.972 94 Q CA 1.327 57.097 55.803 -0.055 0.000 0.847 94 Q CB 0.142 28.892 28.738 0.020 0.000 0.903 94 Q HN 0.202 nan 8.270 nan 0.000 0.433 95 V N 1.465 121.267 119.914 -0.187 0.000 2.255 95 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 95 V C 2.157 178.272 176.094 0.035 0.000 1.051 95 V CA 1.861 64.107 62.300 -0.090 0.000 1.018 95 V CB -0.451 31.218 31.823 -0.257 0.000 0.641 95 V HN 0.346 nan 8.190 nan 0.000 0.445 96 E N -0.190 119.981 120.200 -0.049 0.000 2.106 96 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 96 E C 2.340 178.912 176.600 -0.047 0.000 0.984 96 E CA 0.771 57.151 56.400 -0.033 0.000 0.806 96 E CB -0.341 29.325 29.700 -0.057 0.000 0.750 96 E HN 0.462 nan 8.360 nan 0.000 0.458 97 R N 0.820 121.291 120.500 -0.048 0.000 2.096 97 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 97 R C 1.924 178.201 176.300 -0.039 0.000 1.127 97 R CA 1.305 57.381 56.100 -0.041 0.000 0.968 97 R CB 0.036 30.317 30.300 -0.031 0.000 0.861 97 R HN -0.016 nan 8.270 nan 0.000 0.440 98 S N -1.170 114.527 115.700 -0.005 0.000 2.562 98 S HA 0.107 4.576 4.470 -0.002 0.000 0.221 98 S C 1.038 175.495 174.600 -0.239 0.000 0.975 98 S CA 0.719 58.918 58.200 -0.002 0.000 0.918 98 S CB 0.832 64.157 63.200 0.207 0.000 0.772 98 S HN 0.693 nan 8.310 nan 0.000 0.531 99 G N 0.573 109.224 108.800 -0.249 0.000 2.163 99 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.213 99 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.213 99 G C -0.120 174.487 174.900 -0.488 0.000 0.991 99 G CA -0.575 44.295 45.100 -0.384 0.000 0.653 99 G HN 0.387 nan 8.290 nan 0.000 0.518 100 F N 0.510 120.445 119.950 -0.025 0.000 2.432 100 F HA 0.711 5.237 4.527 -0.001 0.000 0.329 100 F C 1.098 176.888 175.800 -0.017 0.000 1.076 100 F CA -1.343 56.646 58.000 -0.018 0.000 1.018 100 F CB 0.973 39.965 39.000 -0.013 0.000 1.201 100 F HN -0.069 nan 8.300 nan 0.000 0.489 101 I N 2.502 123.181 120.570 0.181 0.000 2.416 101 I HA 0.067 4.236 4.170 -0.002 0.000 0.288 101 I C -0.517 175.661 176.117 0.103 0.000 1.051 101 I CA -0.192 61.165 61.300 0.094 0.000 1.375 101 I CB 0.457 38.481 38.000 0.040 0.000 1.407 101 I HN 0.430 nan 8.210 nan 0.000 0.516 102 F N 7.635 127.541 119.950 -0.073 0.000 2.404 102 F HA 0.413 4.939 4.527 -0.002 0.000 0.358 102 F C 0.324 176.045 175.800 -0.132 0.000 1.120 102 F CA -0.494 57.433 58.000 -0.123 0.000 1.144 102 F CB 0.549 39.450 39.000 -0.165 0.000 1.133 102 F HN 0.282 nan 8.300 nan 0.000 0.495 103 I N 7.278 127.450 120.570 -0.663 0.000 2.278 103 I HA 0.374 4.543 4.170 -0.002 0.000 0.300 103 I C 0.615 176.282 176.117 -0.749 0.000 1.174 103 I CA 0.451 61.387 61.300 -0.607 0.000 1.347 103 I CB -0.851 36.759 38.000 -0.650 0.000 1.473 103 I HN 0.801 nan 8.210 nan 0.000 0.595 104 G N 6.454 115.031 108.800 -0.372 0.000 2.335 104 G HA2 0.315 4.274 3.960 -0.002 0.000 0.291 104 G HA3 0.315 4.274 3.960 -0.002 0.000 0.291 104 G C -3.272 171.619 174.900 -0.015 0.000 1.261 104 G CA -0.673 44.342 45.100 -0.142 0.000 0.871 104 G HN 0.152 nan 8.290 nan 0.000 0.491 105 P HA 0.353 nan 4.420 nan 0.000 0.279 105 P C -0.559 176.715 177.300 -0.043 0.000 1.282 105 P CA -0.547 62.442 63.100 -0.186 0.000 0.788 105 P CB 0.471 31.987 31.700 -0.307 0.000 1.139 106 K N -0.070 120.274 120.400 -0.092 0.000 2.355 106 K HA 0.164 4.483 4.320 -0.002 0.000 0.270 106 K C 1.454 178.003 176.600 -0.085 0.000 1.003 106 K CA 0.129 56.373 56.287 -0.072 0.000 0.957 106 K CB 0.025 32.487 32.500 -0.064 0.000 0.939 106 K HN 0.460 nan 8.250 nan 0.000 0.482 107 A N 3.417 126.160 122.820 -0.129 0.000 1.917 107 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 107 A C 1.908 179.445 177.584 -0.079 0.000 1.182 107 A CA 1.761 53.709 52.037 -0.149 0.000 0.633 107 A CB -0.348 18.548 19.000 -0.173 0.000 0.819 107 A HN 0.859 nan 8.150 nan 0.000 0.448 108 E N -1.007 119.158 120.200 -0.058 0.000 2.118 108 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 108 E C 2.043 178.635 176.600 -0.013 0.000 0.992 108 E CA 1.690 58.071 56.400 -0.032 0.000 0.804 108 E CB -0.278 29.406 29.700 -0.027 0.000 0.741 108 E HN 0.678 nan 8.360 nan 0.000 0.458 109 T N 1.093 115.643 114.554 -0.007 0.000 2.812 109 T HA -0.067 4.282 4.350 -0.002 0.000 0.264 109 T C 1.984 176.714 174.700 0.051 0.000 1.042 109 T CA 0.650 62.772 62.100 0.036 0.000 1.140 109 T CB -0.117 68.778 68.868 0.046 0.000 0.870 109 T HN 0.108 nan 8.240 nan 0.000 0.445 110 I N 0.700 121.286 120.570 0.027 0.000 2.208 110 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 110 I C 2.865 178.992 176.117 0.017 0.000 1.097 110 I CA 1.349 62.670 61.300 0.035 0.000 1.363 110 I CB -0.308 37.695 38.000 0.006 0.000 1.051 110 I HN 0.106 nan 8.210 nan 0.000 0.413 111 R N 0.501 120.999 120.500 -0.003 0.000 2.075 111 R HA -0.190 4.149 4.340 -0.002 0.000 0.232 111 R C 2.348 178.645 176.300 -0.004 0.000 1.126 111 R CA 1.381 57.477 56.100 -0.008 0.000 0.963 111 R CB -0.275 30.016 30.300 -0.015 0.000 0.858 111 R HN 0.205 nan 8.270 nan 0.000 0.435 112 L N 0.284 121.509 121.223 0.002 0.000 2.012 112 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 112 L C 1.804 178.676 176.870 0.004 0.000 1.073 112 L CA 1.820 56.661 54.840 0.002 0.000 0.748 112 L CB -0.156 41.908 42.059 0.009 0.000 0.891 112 L HN 0.202 nan 8.230 nan 0.000 0.431 113 M N -1.084 118.527 119.600 0.017 0.000 2.541 113 M HA 0.188 4.667 4.480 -0.002 0.000 0.252 113 M C 1.943 178.249 176.300 0.010 0.000 1.125 113 M CA 0.837 56.149 55.300 0.021 0.000 1.091 113 M CB -1.540 31.071 32.600 0.019 0.000 1.420 113 M HN 0.366 nan 8.290 nan 0.000 0.486 114 G N -0.194 108.604 108.800 -0.002 0.000 2.880 114 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.209 114 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.209 114 G C 0.070 174.940 174.900 -0.050 0.000 1.157 114 G CA 0.025 45.110 45.100 -0.025 0.000 0.779 114 G HN 0.383 nan 8.290 nan 0.000 0.539 115 D N -0.057 120.320 120.400 -0.038 0.000 2.441 115 D HA 0.328 4.967 4.640 -0.002 0.000 0.231 115 D C 1.080 177.345 176.300 -0.058 0.000 1.073 115 D CA -0.631 53.340 54.000 -0.049 0.000 0.850 115 D CB 1.356 42.134 40.800 -0.037 0.000 1.062 115 D HN -0.248 nan 8.370 nan 0.000 0.524 116 K N 2.097 122.453 120.400 -0.073 0.000 2.097 116 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 116 K C 1.839 178.273 176.600 -0.276 0.000 1.049 116 K CA 0.724 56.941 56.287 -0.115 0.000 0.933 116 K CB -0.401 32.079 32.500 -0.033 0.000 0.717 116 K HN 0.313 nan 8.250 nan 0.000 0.442 117 V N 0.343 120.053 119.914 -0.339 0.000 2.261 117 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 117 V C 2.116 178.113 176.094 -0.162 0.000 1.047 117 V CA 2.063 64.163 62.300 -0.335 0.000 1.015 117 V CB -0.520 31.175 31.823 -0.215 0.000 0.642 117 V HN 0.257 nan 8.190 nan 0.000 0.446 118 S N -0.347 115.293 115.700 -0.099 0.000 2.383 118 S HA -0.116 4.352 4.470 -0.002 0.000 0.227 118 S C 2.170 176.742 174.600 -0.047 0.000 1.026 118 S CA 1.298 59.463 58.200 -0.058 0.000 0.981 118 S CB -0.386 62.791 63.200 -0.039 0.000 0.818 118 S HN 0.640 nan 8.310 nan 0.000 0.472 119 A N 1.427 124.228 122.820 -0.031 0.000 1.877 119 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 119 A C 2.036 179.613 177.584 -0.010 0.000 1.186 119 A CA 1.219 53.261 52.037 0.008 0.000 0.620 119 A CB -0.708 18.354 19.000 0.103 0.000 0.822 119 A HN 0.478 nan 8.150 nan 0.000 0.443 120 I N -0.086 120.504 120.570 0.033 0.000 2.163 120 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 120 I C 2.986 179.079 176.117 -0.040 0.000 1.085 120 I CA 1.142 62.465 61.300 0.038 0.000 1.347 120 I CB -0.350 37.668 38.000 0.029 0.000 1.044 120 I HN 0.354 nan 8.210 nan 0.000 0.408 121 A N 0.673 123.463 122.820 -0.050 0.000 1.908 121 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 121 A C 2.521 180.072 177.584 -0.055 0.000 1.181 121 A CA 2.148 54.159 52.037 -0.044 0.000 0.627 121 A CB -0.944 18.032 19.000 -0.041 0.000 0.818 121 A HN 0.459 nan 8.150 nan 0.000 0.445 122 A N -1.237 121.542 122.820 -0.069 0.000 1.930 122 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 122 A C 2.160 179.675 177.584 -0.115 0.000 1.175 122 A CA 1.884 53.876 52.037 -0.075 0.000 0.627 122 A CB -0.428 18.534 19.000 -0.063 0.000 0.815 122 A HN 0.426 nan 8.150 nan 0.000 0.443 123 M N -0.384 119.097 119.600 -0.198 0.000 2.132 123 M HA -0.075 4.404 4.480 -0.002 0.000 0.263 123 M C 2.065 178.269 176.300 -0.160 0.000 1.065 123 M CA 1.791 56.919 55.300 -0.287 0.000 1.122 123 M CB -1.180 31.018 32.600 -0.669 0.000 1.365 123 M HN 0.530 nan 8.290 nan 0.000 0.411 124 K N 0.515 120.856 120.400 -0.097 0.000 2.057 124 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 124 K C 2.148 178.723 176.600 -0.041 0.000 1.049 124 K CA 1.490 57.755 56.287 -0.038 0.000 0.931 124 K CB -0.036 32.461 32.500 -0.006 0.000 0.714 124 K HN 0.163 nan 8.250 nan 0.000 0.440 125 K N -0.101 120.271 120.400 -0.048 0.000 2.097 125 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 125 K C 1.725 178.295 176.600 -0.051 0.000 1.049 125 K CA 1.311 57.574 56.287 -0.041 0.000 0.933 125 K CB -0.115 32.363 32.500 -0.037 0.000 0.717 125 K HN 0.228 nan 8.250 nan 0.000 0.442 126 A N -0.093 122.685 122.820 -0.070 0.000 2.167 126 A HA 0.141 4.460 4.320 -0.002 0.000 0.214 126 A C 1.327 178.852 177.584 -0.098 0.000 1.151 126 A CA 1.065 53.053 52.037 -0.081 0.000 0.735 126 A CB -0.285 18.659 19.000 -0.093 0.000 0.802 126 A HN 0.573 nan 8.150 nan 0.000 0.467 127 G N -1.838 106.909 108.800 -0.089 0.000 2.144 127 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.218 127 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.218 127 G C 0.069 174.901 174.900 -0.113 0.000 0.988 127 G CA 0.000 45.045 45.100 -0.092 0.000 0.659 127 G HN 0.734 nan 8.290 nan 0.000 0.522 128 V N 2.937 122.784 119.914 -0.113 0.000 2.530 128 V HA 0.429 4.548 4.120 -0.002 0.000 0.282 128 V C -1.139 174.982 176.094 0.044 0.000 1.048 128 V CA -1.223 61.033 62.300 -0.074 0.000 0.997 128 V CB 1.308 33.049 31.823 -0.136 0.000 0.987 128 V HN 0.263 nan 8.190 nan 0.000 0.477 129 P HA 0.227 nan 4.420 nan 0.000 0.271 129 P C -0.672 176.819 177.300 0.318 0.000 1.220 129 P CA -0.088 63.117 63.100 0.176 0.000 0.768 129 P CB 0.691 32.468 31.700 0.127 0.000 0.848 130 C N 2.258 121.739 119.300 0.302 0.000 2.771 130 C HA 0.440 4.899 4.460 -0.002 0.000 0.333 130 C C 0.403 175.654 174.990 0.434 0.000 1.267 130 C CA -0.656 58.594 59.018 0.386 0.000 1.721 130 C CB 1.970 29.880 27.740 0.283 0.000 2.222 130 C HN 0.359 nan 8.230 nan 0.000 0.485 131 V N 3.003 123.144 119.914 0.378 0.000 2.572 131 V HA 0.164 4.283 4.120 -0.002 0.000 0.291 131 V C -2.036 174.164 176.094 0.177 0.000 1.039 131 V CA -0.675 61.768 62.300 0.238 0.000 1.055 131 V CB 0.035 31.930 31.823 0.120 0.000 0.969 131 V HN 0.760 nan 8.190 nan 0.000 0.482 132 P HA 0.330 nan 4.420 nan 0.000 0.262 132 P C 0.303 177.651 177.300 0.081 0.000 1.182 132 P CA 0.687 63.843 63.100 0.094 0.000 0.761 132 P CB 0.515 32.252 31.700 0.060 0.000 0.795 133 G N 0.548 109.402 108.800 0.090 0.000 2.634 133 G HA2 0.329 4.288 3.960 -0.002 0.000 0.309 133 G HA3 0.329 4.288 3.960 -0.002 0.000 0.309 133 G C 0.681 175.634 174.900 0.088 0.000 1.299 133 G CA -0.012 45.150 45.100 0.103 0.000 0.798 133 G HN 0.309 nan 8.290 nan 0.000 0.490 134 S N -0.499 115.268 115.700 0.112 0.000 2.447 134 S HA 0.028 4.497 4.470 -0.002 0.000 0.233 134 S C 0.515 175.156 174.600 0.068 0.000 1.006 134 S CA 1.353 59.604 58.200 0.085 0.000 0.957 134 S CB -0.220 63.044 63.200 0.106 0.000 0.773 134 S HN 0.655 nan 8.310 nan 0.000 0.507 135 D N 1.864 122.306 120.400 0.069 0.000 2.735 135 D HA -0.021 4.618 4.640 -0.002 0.000 0.235 135 D C 0.369 176.680 176.300 0.018 0.000 1.175 135 D CA 1.553 55.571 54.000 0.031 0.000 0.683 135 D CB -1.667 39.152 40.800 0.031 0.000 1.008 135 D HN 0.944 nan 8.370 nan 0.000 0.416 136 G N -0.494 108.316 108.800 0.017 0.000 2.345 136 G HA2 0.290 4.249 3.960 -0.002 0.000 0.310 136 G HA3 0.290 4.249 3.960 -0.002 0.000 0.310 136 G C -3.267 171.668 174.900 0.059 0.000 1.476 136 G CA -0.935 44.177 45.100 0.020 0.000 0.978 136 G HN 0.008 nan 8.290 nan 0.000 0.656 137 P HA 0.453 nan 4.420 nan 0.000 0.275 137 P C 0.112 177.459 177.300 0.079 0.000 1.228 137 P CA -0.351 62.803 63.100 0.089 0.000 0.786 137 P CB 1.027 32.766 31.700 0.066 0.000 0.927 138 L N 1.571 122.848 121.223 0.089 0.000 2.349 138 L HA 0.410 4.749 4.340 -0.002 0.000 0.275 138 L C 1.550 178.450 176.870 0.050 0.000 1.115 138 L CA -0.161 54.717 54.840 0.063 0.000 0.820 138 L CB 0.373 42.467 42.059 0.059 0.000 1.135 138 L HN 0.502 nan 8.230 nan 0.000 0.445 139 G N 0.746 109.569 108.800 0.039 0.000 2.543 139 G HA2 0.144 4.103 3.960 -0.002 0.000 0.267 139 G HA3 0.144 4.103 3.960 -0.002 0.000 0.267 139 G C 0.074 174.992 174.900 0.030 0.000 1.406 139 G CA -0.308 44.812 45.100 0.033 0.000 1.048 139 G HN 0.662 nan 8.290 nan 0.000 0.548 140 D N -0.577 119.838 120.400 0.025 0.000 2.369 140 D HA 0.060 4.699 4.640 -0.002 0.000 0.211 140 D C -0.160 176.153 176.300 0.021 0.000 1.077 140 D CA 0.069 54.083 54.000 0.022 0.000 0.842 140 D CB 0.577 41.389 40.800 0.020 0.000 0.947 140 D HN 0.200 nan 8.370 nan 0.000 0.509 141 D N 1.341 121.754 120.400 0.021 0.000 2.393 141 D HA 0.021 4.660 4.640 -0.002 0.000 0.232 141 D C 1.294 177.606 176.300 0.021 0.000 1.192 141 D CA -0.247 53.764 54.000 0.019 0.000 0.882 141 D CB 0.783 41.594 40.800 0.018 0.000 1.038 141 D HN -0.226 nan 8.370 nan 0.000 0.499 142 M N 2.209 121.822 119.600 0.022 0.000 2.374 142 M HA -0.093 4.386 4.480 -0.002 0.000 0.264 142 M C 1.047 177.363 176.300 0.027 0.000 1.067 142 M CA 0.761 56.076 55.300 0.025 0.000 1.103 142 M CB -0.292 32.323 32.600 0.025 0.000 1.402 142 M HN 0.401 nan 8.290 nan 0.000 0.444 143 D N 0.461 120.874 120.400 0.023 0.000 2.097 143 D HA -0.144 4.495 4.640 -0.002 0.000 0.195 143 D C 1.936 178.248 176.300 0.021 0.000 0.989 143 D CA 1.187 55.200 54.000 0.022 0.000 0.827 143 D CB -0.065 40.746 40.800 0.018 0.000 0.966 143 D HN 0.385 nan 8.370 nan 0.000 0.456 144 K N 0.458 120.870 120.400 0.019 0.000 2.097 144 K HA -0.062 4.257 4.320 -0.002 0.000 0.205 144 K C 1.825 178.435 176.600 0.016 0.000 1.050 144 K CA 0.663 56.960 56.287 0.017 0.000 0.938 144 K CB 0.051 32.562 32.500 0.018 0.000 0.718 144 K HN 0.023 nan 8.250 nan 0.000 0.442 145 N N 0.941 119.653 118.700 0.021 0.000 2.188 145 N HA -0.098 4.641 4.740 -0.002 0.000 0.184 145 N C 1.660 177.180 175.510 0.017 0.000 1.018 145 N CA 0.996 54.059 53.050 0.021 0.000 0.858 145 N CB -0.105 38.400 38.487 0.029 0.000 0.989 145 N HN 0.161 nan 8.380 nan 0.000 0.426 146 R N 0.634 121.153 120.500 0.032 0.000 2.096 146 R HA 0.035 4.374 4.340 -0.002 0.000 0.235 146 R C 2.097 178.402 176.300 0.009 0.000 1.127 146 R CA 1.209 57.336 56.100 0.045 0.000 0.968 146 R CB -0.206 30.133 30.300 0.064 0.000 0.861 146 R HN 0.186 nan 8.270 nan 0.000 0.440 147 A N 0.935 123.758 122.820 0.005 0.000 1.930 147 A HA -0.118 4.200 4.320 -0.002 0.000 0.217 147 A C 2.080 179.649 177.584 -0.026 0.000 1.175 147 A CA 1.103 53.137 52.037 -0.005 0.000 0.627 147 A CB -0.358 18.645 19.000 0.004 0.000 0.815 147 A HN 0.175 nan 8.150 nan 0.000 0.443 148 I N -0.197 120.357 120.570 -0.027 0.000 2.252 148 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 148 I C 2.949 179.010 176.117 -0.094 0.000 1.102 148 I CA 1.020 62.297 61.300 -0.037 0.000 1.385 148 I CB -0.312 37.680 38.000 -0.013 0.000 1.064 148 I HN 0.336 nan 8.210 nan 0.000 0.414 149 A N 0.637 123.367 122.820 -0.149 0.000 1.933 149 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 149 A C 2.389 179.725 177.584 -0.413 0.000 1.175 149 A CA 1.962 53.778 52.037 -0.368 0.000 0.628 149 A CB -0.531 18.173 19.000 -0.493 0.000 0.814 149 A HN 0.365 nan 8.150 nan 0.000 0.444 150 K N -0.738 119.533 120.400 -0.215 0.000 2.025 150 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 150 K C 2.415 178.962 176.600 -0.088 0.000 1.049 150 K CA 1.192 57.409 56.287 -0.117 0.000 0.933 150 K CB -0.206 32.278 32.500 -0.027 0.000 0.714 150 K HN 0.330 nan 8.250 nan 0.000 0.438 151 R N 1.174 121.633 120.500 -0.069 0.000 2.073 151 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 151 R C 2.177 178.449 176.300 -0.046 0.000 1.134 151 R CA 1.650 57.726 56.100 -0.040 0.000 0.952 151 R CB -0.533 29.753 30.300 -0.024 0.000 0.850 151 R HN 0.297 nan 8.270 nan 0.000 0.433 152 I N -0.151 120.376 120.570 -0.072 0.000 2.179 152 I HA -0.099 4.070 4.170 -0.002 0.000 0.242 152 I C 0.960 177.032 176.117 -0.075 0.000 1.088 152 I CA 1.244 62.505 61.300 -0.065 0.000 1.357 152 I CB -0.388 37.566 38.000 -0.078 0.000 1.051 152 I HN 0.469 nan 8.210 nan 0.000 0.409 153 G N -0.037 108.680 108.800 -0.138 0.000 3.338 153 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.686 153 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.686 153 G C -0.665 174.179 174.900 -0.094 0.000 1.053 153 G CA -1.009 44.033 45.100 -0.097 0.000 0.852 153 G HN 0.033 nan 8.290 nan 0.000 0.545 154 Y N 2.642 122.956 120.300 0.022 0.000 2.578 154 Y HA 0.372 4.921 4.550 -0.002 0.000 0.339 154 Y C -0.641 175.282 175.900 0.038 0.000 1.231 154 Y CA -0.420 57.696 58.100 0.026 0.000 1.461 154 Y CB 0.425 38.892 38.460 0.013 0.000 1.323 154 Y HN 0.524 nan 8.280 nan 0.000 0.590 155 P HA 0.261 nan 4.420 nan 0.000 0.278 155 P C -0.942 176.494 177.300 0.226 0.000 1.238 155 P CA -0.258 63.011 63.100 0.282 0.000 0.794 155 P CB 1.510 33.360 31.700 0.249 0.000 0.955 156 V N 0.697 120.732 119.914 0.203 0.000 3.158 156 V HA 0.715 4.834 4.120 -0.002 0.000 0.315 156 V C -0.455 175.689 176.094 0.084 0.000 1.148 156 V CA -1.188 61.176 62.300 0.106 0.000 1.042 156 V CB 2.102 33.919 31.823 -0.010 0.000 1.101 156 V HN 0.543 nan 8.190 nan 0.000 0.448 157 I N 1.341 121.945 120.570 0.057 0.000 2.582 157 I HA 0.547 4.716 4.170 -0.002 0.000 0.292 157 I C -1.362 174.713 176.117 -0.071 0.000 1.066 157 I CA -0.892 60.410 61.300 0.003 0.000 1.053 157 I CB 1.811 39.871 38.000 0.101 0.000 1.241 157 I HN 0.582 nan 8.210 nan 0.000 0.421 158 I N 6.951 127.467 120.570 -0.090 0.000 2.331 158 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 158 I C -0.279 175.719 176.117 -0.199 0.000 0.998 158 I CA -0.421 60.799 61.300 -0.134 0.000 1.267 158 I CB 0.915 38.875 38.000 -0.067 0.000 1.386 158 I HN 0.531 nan 8.210 nan 0.000 0.476 159 K N 4.134 124.307 120.400 -0.380 0.000 2.427 159 K HA 0.720 5.039 4.320 -0.002 0.000 0.252 159 K C -0.646 175.796 176.600 -0.262 0.000 0.931 159 K CA -0.731 55.301 56.287 -0.424 0.000 0.793 159 K CB 2.694 34.717 32.500 -0.794 0.000 1.211 159 K HN 0.688 nan 8.250 nan 0.000 0.426 160 A N 1.193 124.003 122.820 -0.017 0.000 2.409 160 A HA 0.107 4.426 4.320 -0.002 0.000 0.262 160 A C 1.184 178.895 177.584 0.212 0.000 1.113 160 A CA -0.085 52.034 52.037 0.137 0.000 0.790 160 A CB 0.918 20.078 19.000 0.265 0.000 1.046 160 A HN 0.782 nan 8.150 nan 0.000 0.496 161 S N 2.139 117.991 115.700 0.254 0.000 2.402 161 S HA -0.050 4.419 4.470 -0.002 0.000 0.229 161 S C 1.705 176.302 174.600 -0.005 0.000 1.021 161 S CA 1.741 60.058 58.200 0.195 0.000 0.974 161 S CB -0.288 62.982 63.200 0.117 0.000 0.800 161 S HN 1.067 nan 8.310 nan 0.000 0.484 162 G N 0.003 108.737 108.800 -0.109 0.000 2.985 162 G HA2 0.429 4.388 3.960 -0.002 0.000 0.209 162 G HA3 0.429 4.388 3.960 -0.002 0.000 0.209 162 G C 0.555 174.864 174.900 -0.986 0.000 1.165 162 G CA 0.298 45.147 45.100 -0.418 0.000 0.776 162 G HN 0.596 nan 8.290 nan 0.000 0.541 163 G N -1.044 107.386 108.800 -0.617 0.000 2.641 163 G HA2 0.680 4.639 3.960 -0.002 0.000 0.239 163 G HA3 0.680 4.639 3.960 -0.002 0.000 0.239 163 G C 0.058 174.841 174.900 -0.196 0.000 1.402 163 G CA -0.189 44.624 45.100 -0.479 0.000 1.046 163 G HN 1.113 nan 8.290 nan 0.000 0.565 164 G N -4.078 104.682 108.800 -0.066 0.000 2.345 164 G HA2 0.502 4.461 3.960 -0.002 0.000 0.310 164 G HA3 0.502 4.461 3.960 -0.002 0.000 0.310 164 G C 0.433 175.314 174.900 -0.031 0.000 1.476 164 G CA 0.534 45.607 45.100 -0.046 0.000 0.978 164 G HN 2.248 nan 8.290 nan 0.000 0.656 165 G N -1.143 107.639 108.800 -0.030 0.000 2.221 165 G HA2 0.388 4.346 3.960 -0.002 0.000 0.265 165 G HA3 0.388 4.346 3.960 -0.002 0.000 0.265 165 G C 2.056 176.913 174.900 -0.071 0.000 1.041 165 G CA 1.257 46.350 45.100 -0.012 0.000 0.807 165 G HN 3.004 nan 8.290 nan 0.000 0.502 166 G N -1.656 107.035 108.800 -0.181 0.000 2.159 166 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.256 166 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.256 166 G C 0.405 175.064 174.900 -0.401 0.000 0.977 166 G CA 0.813 45.567 45.100 -0.578 0.000 0.652 166 G HN 1.018 nan 8.290 nan 0.000 0.531 167 R N 0.157 120.576 120.500 -0.134 0.000 2.254 167 R HA 0.497 4.836 4.340 -0.002 0.000 0.318 167 R C 1.035 177.364 176.300 0.049 0.000 1.031 167 R CA 0.238 56.333 56.100 -0.008 0.000 0.905 167 R CB 1.087 31.451 30.300 0.106 0.000 1.050 167 R HN 1.320 nan 8.270 nan 0.000 0.456 168 G N 3.886 112.708 108.800 0.038 0.000 2.473 168 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.289 168 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.289 168 G C -0.189 174.717 174.900 0.011 0.000 1.084 168 G CA 0.304 45.439 45.100 0.059 0.000 1.215 168 G HN 0.597 nan 8.290 nan 0.000 0.527 169 M N -1.312 118.272 119.600 -0.027 0.000 2.520 169 M HA 0.809 5.288 4.480 -0.002 0.000 0.283 169 M C -0.669 175.608 176.300 -0.039 0.000 1.237 169 M CA -1.185 54.087 55.300 -0.047 0.000 0.885 169 M CB 2.048 34.610 32.600 -0.063 0.000 1.727 169 M HN 0.098 nan 8.290 nan 0.000 0.468 170 R N 1.147 121.615 120.500 -0.053 0.000 2.574 170 R HA 0.705 5.044 4.340 -0.002 0.000 0.288 170 R C -1.479 174.763 176.300 -0.096 0.000 1.004 170 R CA -0.804 55.259 56.100 -0.062 0.000 0.895 170 R CB 3.049 33.320 30.300 -0.048 0.000 1.191 170 R HN 0.661 nan 8.270 nan 0.000 0.444 171 V N 3.850 123.666 119.914 -0.163 0.000 2.546 171 V HA 0.300 4.419 4.120 -0.002 0.000 0.284 171 V C -0.032 175.963 176.094 -0.165 0.000 1.050 171 V CA -0.434 61.696 62.300 -0.284 0.000 0.981 171 V CB 1.556 33.032 31.823 -0.579 0.000 0.990 171 V HN 0.413 nan 8.190 nan 0.000 0.474 172 V N 6.070 125.932 119.914 -0.087 0.000 2.531 172 V HA 0.472 4.591 4.120 -0.002 0.000 0.301 172 V C 0.502 176.626 176.094 0.049 0.000 1.034 172 V CA -0.622 61.678 62.300 0.000 0.000 0.865 172 V CB 1.675 33.566 31.823 0.113 0.000 0.995 172 V HN 0.837 nan 8.190 nan 0.000 0.424 173 R N 2.407 122.846 120.500 -0.101 0.000 2.437 173 R HA 0.510 4.849 4.340 -0.002 0.000 0.257 173 R C 0.608 176.592 176.300 -0.526 0.000 0.927 173 R CA 0.293 56.302 56.100 -0.152 0.000 1.078 173 R CB 1.413 31.648 30.300 -0.109 0.000 1.161 173 R HN 0.843 nan 8.270 nan 0.000 0.529 174 G N -0.641 107.663 108.800 -0.828 0.000 2.547 174 G HA2 0.040 3.999 3.960 -0.002 0.000 0.291 174 G HA3 0.040 3.999 3.960 -0.002 0.000 0.291 174 G C -0.817 173.672 174.900 -0.686 0.000 1.471 174 G CA -0.610 43.883 45.100 -1.011 0.000 0.798 174 G HN -0.193 nan 8.290 nan 0.000 0.504 175 D N 0.357 120.512 120.400 -0.410 0.000 2.182 175 D HA -0.105 4.534 4.640 -0.002 0.000 0.201 175 D C 2.645 178.913 176.300 -0.054 0.000 0.986 175 D CA 1.689 55.654 54.000 -0.058 0.000 0.847 175 D CB -0.087 40.725 40.800 0.021 0.000 0.942 175 D HN 0.536 nan 8.370 nan 0.000 0.467 176 A N 0.364 123.126 122.820 -0.096 0.000 2.070 176 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 176 A C 1.769 179.322 177.584 -0.051 0.000 1.159 176 A CA 1.364 53.364 52.037 -0.062 0.000 0.656 176 A CB -0.177 18.782 19.000 -0.068 0.000 0.800 176 A HN 0.090 nan 8.150 nan 0.000 0.453 177 E N -1.423 118.737 120.200 -0.067 0.000 2.476 177 E HA 0.171 4.520 4.350 -0.002 0.000 0.199 177 E C 1.448 178.041 176.600 -0.013 0.000 1.021 177 E CA -0.218 56.155 56.400 -0.046 0.000 0.907 177 E CB 0.100 29.760 29.700 -0.066 0.000 0.974 177 E HN 0.418 nan 8.360 nan 0.000 0.489 178 L N 0.905 122.137 121.223 0.016 0.000 1.994 178 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 178 L C 2.039 178.930 176.870 0.035 0.000 1.071 178 L CA 2.074 56.950 54.840 0.059 0.000 0.745 178 L CB -0.820 41.312 42.059 0.122 0.000 0.892 178 L HN 0.149 nan 8.230 nan 0.000 0.431 179 A N -1.252 121.583 122.820 0.025 0.000 1.865 179 A HA -0.297 4.022 4.320 -0.002 0.000 0.217 179 A C 2.333 179.923 177.584 0.010 0.000 1.191 179 A CA 1.988 54.036 52.037 0.018 0.000 0.623 179 A CB -0.801 18.208 19.000 0.014 0.000 0.826 179 A HN 0.632 nan 8.150 nan 0.000 0.444 180 Q N -0.427 119.374 119.800 0.002 0.000 2.119 180 Q HA -0.124 4.215 4.340 -0.002 0.000 0.201 180 Q C 2.276 178.273 176.000 -0.005 0.000 0.972 180 Q CA 1.634 57.434 55.803 -0.004 0.000 0.847 180 Q CB -0.092 28.640 28.738 -0.010 0.000 0.903 180 Q HN 0.641 nan 8.270 nan 0.000 0.433 181 S N 0.557 116.254 115.700 -0.006 0.000 2.368 181 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 181 S C 1.863 176.460 174.600 -0.005 0.000 1.029 181 S CA 0.946 59.140 58.200 -0.010 0.000 0.988 181 S CB -0.147 63.046 63.200 -0.011 0.000 0.838 181 S HN 0.348 nan 8.310 nan 0.000 0.462 182 I N 1.000 121.572 120.570 0.004 0.000 2.179 182 I HA -0.172 3.997 4.170 -0.002 0.000 0.242 182 I C 2.703 178.825 176.117 0.009 0.000 1.088 182 I CA 1.162 62.467 61.300 0.008 0.000 1.357 182 I CB -0.424 37.586 38.000 0.017 0.000 1.051 182 I HN 0.298 nan 8.210 nan 0.000 0.409 183 S N 0.812 116.517 115.700 0.007 0.000 2.359 183 S HA -0.220 4.249 4.470 -0.002 0.000 0.224 183 S C 2.154 176.755 174.600 0.002 0.000 1.035 183 S CA 1.558 59.762 58.200 0.006 0.000 1.018 183 S CB -0.181 63.022 63.200 0.004 0.000 0.876 183 S HN 0.282 nan 8.310 nan 0.000 0.448 184 M N 0.410 120.008 119.600 -0.004 0.000 2.132 184 M HA -0.070 4.409 4.480 -0.002 0.000 0.263 184 M C 2.364 178.659 176.300 -0.008 0.000 1.065 184 M CA 1.690 56.985 55.300 -0.009 0.000 1.122 184 M CB -0.963 31.629 32.600 -0.013 0.000 1.365 184 M HN 0.326 nan 8.290 nan 0.000 0.411 185 T N -0.049 114.502 114.554 -0.005 0.000 2.746 185 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 185 T C 1.831 176.542 174.700 0.019 0.000 1.039 185 T CA 1.248 63.349 62.100 0.002 0.000 1.142 185 T CB -0.298 68.566 68.868 -0.006 0.000 0.866 185 T HN 0.363 nan 8.240 nan 0.000 0.444 186 R N 0.736 121.248 120.500 0.021 0.000 2.073 186 R HA -0.033 4.306 4.340 -0.002 0.000 0.234 186 R C 2.659 178.971 176.300 0.020 0.000 1.134 186 R CA 1.403 57.522 56.100 0.033 0.000 0.952 186 R CB -0.436 29.882 30.300 0.029 0.000 0.850 186 R HN 0.378 nan 8.270 nan 0.000 0.433 187 A N 0.957 123.778 122.820 0.003 0.000 1.902 187 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 187 A C 1.886 179.449 177.584 -0.035 0.000 1.181 187 A CA 1.651 53.681 52.037 -0.011 0.000 0.623 187 A CB -0.416 18.576 19.000 -0.013 0.000 0.818 187 A HN 0.488 nan 8.150 nan 0.000 0.443 188 E N -0.270 119.903 120.200 -0.044 0.000 2.106 188 E HA -0.051 4.298 4.350 -0.002 0.000 0.192 188 E C 2.275 178.774 176.600 -0.168 0.000 0.984 188 E CA 0.826 57.171 56.400 -0.091 0.000 0.806 188 E CB -0.265 29.392 29.700 -0.071 0.000 0.750 188 E HN 0.624 nan 8.360 nan 0.000 0.458 189 A N 1.794 124.567 122.820 -0.079 0.000 1.873 189 A HA -0.223 4.096 4.320 -0.002 0.000 0.215 189 A C 2.075 179.626 177.584 -0.055 0.000 1.186 189 A CA 1.577 53.593 52.037 -0.035 0.000 0.616 189 A CB -0.367 18.771 19.000 0.230 0.000 0.823 189 A HN 0.067 nan 8.150 nan 0.000 0.442 190 K N -0.279 120.116 120.400 -0.007 0.000 2.063 190 K HA -0.124 4.194 4.320 -0.002 0.000 0.208 190 K C 2.087 178.656 176.600 -0.051 0.000 1.048 190 K CA 1.330 57.617 56.287 0.002 0.000 0.928 190 K CB -0.313 32.192 32.500 0.009 0.000 0.713 190 K HN 0.373 nan 8.250 nan 0.000 0.442 191 A N 0.473 123.234 122.820 -0.099 0.000 1.930 191 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 191 A C 2.159 179.639 177.584 -0.173 0.000 1.175 191 A CA 1.692 53.664 52.037 -0.109 0.000 0.627 191 A CB -0.437 18.503 19.000 -0.100 0.000 0.815 191 A HN 0.473 nan 8.150 nan 0.000 0.443 192 A N -1.804 120.803 122.820 -0.354 0.000 1.997 192 A HA 0.403 4.722 4.320 -0.002 0.000 0.212 192 A C 1.475 178.770 177.584 -0.482 0.000 1.178 192 A CA 0.811 52.520 52.037 -0.546 0.000 0.698 192 A CB -0.188 18.245 19.000 -0.944 0.000 0.842 192 A HN 0.503 nan 8.150 nan 0.000 0.458 193 F N -1.308 118.654 119.950 0.021 0.000 2.706 193 F HA 0.248 4.775 4.527 0.001 0.000 0.313 193 F C 1.141 176.956 175.800 0.024 0.000 1.096 193 F CA 0.272 58.286 58.000 0.024 0.000 1.219 193 F CB 0.328 39.344 39.000 0.028 0.000 1.051 193 F HN -0.012 nan 8.300 nan 0.000 0.568 194 S N 1.722 117.492 115.700 0.115 0.000 3.477 194 S HA -0.270 4.199 4.470 -0.002 0.000 0.357 194 S C -0.292 174.378 174.600 0.115 0.000 1.083 194 S CA 0.869 59.122 58.200 0.088 0.000 1.042 194 S CB -1.474 61.767 63.200 0.068 0.000 0.911 194 S HN 0.569 nan 8.310 nan 0.000 0.490 195 N N 1.126 119.927 118.700 0.169 0.000 2.558 195 N HA 0.293 5.032 4.740 -0.002 0.000 0.285 195 N C -0.402 175.208 175.510 0.167 0.000 1.112 195 N CA -0.567 52.577 53.050 0.157 0.000 0.857 195 N CB 1.274 39.860 38.487 0.166 0.000 1.376 195 N HN 0.150 nan 8.380 nan 0.000 0.526 196 D N 2.929 123.395 120.400 0.110 0.000 2.325 196 D HA 0.029 4.668 4.640 -0.002 0.000 0.225 196 D C 0.454 176.814 176.300 0.099 0.000 1.096 196 D CA -0.165 53.892 54.000 0.096 0.000 0.844 196 D CB -0.162 40.675 40.800 0.061 0.000 0.925 196 D HN 0.493 nan 8.370 nan 0.000 0.513 197 M N 1.759 121.424 119.600 0.108 0.000 2.238 197 M HA 0.170 4.649 4.480 -0.002 0.000 0.350 197 M C -0.565 175.821 176.300 0.143 0.000 1.321 197 M CA -0.162 55.203 55.300 0.108 0.000 1.097 197 M CB 0.746 33.403 32.600 0.094 0.000 1.713 197 M HN -0.003 nan 8.290 nan 0.000 0.455 198 V N 3.715 123.713 119.914 0.140 0.000 3.040 198 V HA 0.801 4.919 4.120 -0.002 0.000 0.312 198 V C -1.413 174.816 176.094 0.224 0.000 1.115 198 V CA -0.826 61.565 62.300 0.151 0.000 0.998 198 V CB 1.675 33.535 31.823 0.062 0.000 1.042 198 V HN 0.917 nan 8.190 nan 0.000 0.433 199 Y N 0.980 121.300 120.300 0.033 0.000 2.665 199 Y HA 0.871 5.421 4.550 -0.001 0.000 0.336 199 Y C -0.634 175.284 175.900 0.030 0.000 1.085 199 Y CA -1.936 56.182 58.100 0.030 0.000 1.096 199 Y CB 2.080 40.558 38.460 0.031 0.000 1.301 199 Y HN 0.884 nan 8.280 nan 0.000 0.493 200 M N 1.514 121.173 119.600 0.098 0.000 2.393 200 M HA 0.493 4.972 4.480 -0.002 0.000 0.316 200 M C -1.666 174.681 176.300 0.079 0.000 1.087 200 M CA -0.210 55.092 55.300 0.002 0.000 0.937 200 M CB 2.156 34.765 32.600 0.017 0.000 1.668 200 M HN 0.968 nan 8.290 nan 0.000 0.438 201 E N 1.883 122.097 120.200 0.023 0.000 2.369 201 E HA 0.333 4.682 4.350 -0.002 0.000 0.270 201 E C -1.588 175.039 176.600 0.043 0.000 0.909 201 E CA -1.008 55.436 56.400 0.073 0.000 0.775 201 E CB 2.516 32.273 29.700 0.094 0.000 1.270 201 E HN 0.475 nan 8.360 nan 0.000 0.445 202 K N 1.361 121.778 120.400 0.028 0.000 2.448 202 K HA -0.025 4.294 4.320 -0.002 0.000 0.278 202 K C -1.239 175.387 176.600 0.044 0.000 1.009 202 K CA 0.202 56.496 56.287 0.011 0.000 0.995 202 K CB 0.144 32.613 32.500 -0.051 0.000 0.917 202 K HN 0.358 nan 8.250 nan 0.000 0.481 203 Y N 5.712 125.993 120.300 -0.032 0.000 2.404 203 Y HA 0.263 4.813 4.550 -0.001 0.000 0.344 203 Y C -0.826 175.056 175.900 -0.029 0.000 0.995 203 Y CA -0.648 57.443 58.100 -0.015 0.000 1.201 203 Y CB 0.386 38.857 38.460 0.018 0.000 1.151 203 Y HN 0.437 nan 8.280 nan 0.000 0.517 204 L N 7.083 127.949 121.223 -0.595 0.000 2.281 204 L HA 0.217 4.556 4.340 -0.002 0.000 0.285 204 L C 1.138 177.575 176.870 -0.722 0.000 1.074 204 L CA -0.424 54.108 54.840 -0.513 0.000 0.817 204 L CB 1.142 42.987 42.059 -0.356 0.000 1.168 204 L HN 0.693 nan 8.230 nan 0.000 0.434 205 E N 2.302 122.268 120.200 -0.390 0.000 2.046 205 E HA -0.096 4.253 4.350 -0.002 0.000 0.190 205 E C 0.149 176.767 176.600 0.031 0.000 0.982 205 E CA 1.328 57.619 56.400 -0.182 0.000 0.800 205 E CB 0.135 29.827 29.700 -0.013 0.000 0.756 205 E HN 0.650 nan 8.360 nan 0.000 0.449 206 N N 0.803 119.506 118.700 0.005 0.000 2.672 206 N HA 0.143 4.882 4.740 -0.002 0.000 0.295 206 N C -2.685 172.824 175.510 -0.002 0.000 1.924 206 N CA -0.673 52.429 53.050 0.087 0.000 0.851 206 N CB 1.647 40.196 38.487 0.104 0.000 1.281 206 N HN 0.054 nan 8.380 nan 0.000 0.494 207 P HA 0.264 nan 4.420 nan 0.000 0.278 207 P C -0.532 176.782 177.300 0.023 0.000 1.258 207 P CA -0.327 62.759 63.100 -0.023 0.000 0.811 207 P CB 1.514 33.197 31.700 -0.028 0.000 1.063 208 R N -0.506 120.060 120.500 0.110 0.000 2.598 208 R HA 0.378 4.717 4.340 -0.002 0.000 0.279 208 R C 0.107 176.538 176.300 0.218 0.000 0.984 208 R CA -0.652 55.548 56.100 0.167 0.000 0.999 208 R CB 0.582 31.018 30.300 0.227 0.000 1.114 208 R HN 0.614 nan 8.270 nan 0.000 0.493 209 H N 1.261 120.404 119.070 0.121 0.000 2.640 209 H HA 0.352 4.907 4.556 -0.002 0.000 0.297 209 H C -1.193 174.235 175.328 0.165 0.000 1.073 209 H CA -0.485 55.648 56.048 0.142 0.000 1.305 209 H CB 0.584 30.401 29.762 0.092 0.000 1.404 209 H HN 0.112 nan 8.280 nan 0.000 0.459 210 V N 6.475 126.507 119.914 0.197 0.000 2.531 210 V HA 0.243 4.362 4.120 -0.002 0.000 0.301 210 V C -0.597 175.683 176.094 0.310 0.000 1.034 210 V CA -0.801 61.656 62.300 0.262 0.000 0.865 210 V CB 1.530 33.475 31.823 0.203 0.000 0.995 210 V HN 0.913 nan 8.190 nan 0.000 0.424 211 E N 5.306 125.685 120.200 0.298 0.000 2.288 211 E HA 0.696 5.045 4.350 -0.002 0.000 0.268 211 E C -1.605 175.159 176.600 0.272 0.000 0.885 211 E CA -0.985 55.598 56.400 0.306 0.000 0.767 211 E CB 2.736 32.596 29.700 0.267 0.000 1.220 211 E HN 0.365 nan 8.360 nan 0.000 0.427 212 I N 2.159 122.923 120.570 0.323 0.000 2.378 212 I HA 0.187 4.356 4.170 -0.002 0.000 0.291 212 I C -0.180 176.098 176.117 0.269 0.000 0.992 212 I CA -0.743 60.708 61.300 0.250 0.000 1.154 212 I CB 1.233 39.361 38.000 0.213 0.000 1.315 212 I HN 0.707 nan 8.210 nan 0.000 0.448 213 Q N 5.957 125.882 119.800 0.208 0.000 2.267 213 Q HA 0.530 4.868 4.340 -0.002 0.000 0.255 213 Q C -0.878 175.248 176.000 0.210 0.000 0.923 213 Q CA -0.278 55.638 55.803 0.189 0.000 0.925 213 Q CB 1.342 30.168 28.738 0.146 0.000 1.195 213 Q HN 0.545 nan 8.270 nan 0.000 0.417 214 V N 1.772 121.811 119.914 0.208 0.000 3.001 214 V HA 0.768 4.887 4.120 -0.002 0.000 0.314 214 V C -1.041 175.156 176.094 0.172 0.000 1.099 214 V CA -1.030 61.395 62.300 0.207 0.000 0.989 214 V CB 1.974 33.965 31.823 0.280 0.000 1.040 214 V HN 0.758 nan 8.190 nan 0.000 0.434 215 L N 2.119 123.435 121.223 0.156 0.000 2.431 215 L HA 0.943 5.282 4.340 -0.002 0.000 0.266 215 L C -0.277 176.684 176.870 0.151 0.000 0.978 215 L CA -0.666 54.260 54.840 0.143 0.000 0.822 215 L CB 2.165 44.271 42.059 0.078 0.000 1.310 215 L HN 1.096 nan 8.230 nan 0.000 0.409 216 A N 1.546 124.468 122.820 0.168 0.000 2.422 216 A HA 0.732 5.051 4.320 -0.002 0.000 0.302 216 A C -1.492 176.127 177.584 0.059 0.000 1.041 216 A CA -0.617 51.502 52.037 0.138 0.000 0.708 216 A CB 1.625 20.768 19.000 0.240 0.000 1.257 216 A HN 0.721 nan 8.150 nan 0.000 0.414 217 D N 0.580 120.999 120.400 0.033 0.000 2.569 217 D HA 0.529 5.168 4.640 -0.002 0.000 0.266 217 D C 0.992 177.288 176.300 -0.005 0.000 1.164 217 D CA 0.085 54.087 54.000 0.003 0.000 1.071 217 D CB 0.641 41.441 40.800 0.001 0.000 1.183 217 D HN 0.437 nan 8.370 nan 0.000 0.613 218 G N -1.569 107.222 108.800 -0.015 0.000 2.985 218 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.209 218 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.209 218 G C 0.731 175.626 174.900 -0.009 0.000 1.165 218 G CA 0.052 45.142 45.100 -0.017 0.000 0.776 218 G HN 0.303 nan 8.290 nan 0.000 0.541 219 Q N -0.608 119.189 119.800 -0.005 0.000 2.280 219 Q HA 0.364 4.703 4.340 -0.002 0.000 0.201 219 Q C 1.607 177.608 176.000 0.002 0.000 0.890 219 Q CA 0.580 56.381 55.803 -0.003 0.000 0.947 219 Q CB 0.772 29.508 28.738 -0.004 0.000 1.081 219 Q HN 0.381 nan 8.270 nan 0.000 0.502 220 G N -0.055 108.749 108.800 0.008 0.000 2.176 220 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.232 220 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.232 220 G C -0.153 174.759 174.900 0.020 0.000 0.986 220 G CA -0.376 44.733 45.100 0.014 0.000 0.643 220 G HN 0.266 nan 8.290 nan 0.000 0.522 221 N N 1.047 119.759 118.700 0.019 0.000 2.499 221 N HA 0.643 5.382 4.740 -0.002 0.000 0.281 221 N C -0.013 175.520 175.510 0.040 0.000 1.098 221 N CA 0.801 53.862 53.050 0.020 0.000 0.979 221 N CB 1.719 40.211 38.487 0.008 0.000 1.121 221 N HN 0.963 nan 8.380 nan 0.000 0.466 222 A N 2.108 124.955 122.820 0.044 0.000 2.437 222 A HA 0.644 4.963 4.320 -0.002 0.000 0.293 222 A C -0.428 177.193 177.584 0.062 0.000 1.038 222 A CA -0.767 51.315 52.037 0.075 0.000 0.708 222 A CB 0.782 19.839 19.000 0.095 0.000 1.251 222 A HN 0.684 nan 8.150 nan 0.000 0.409 223 I N -0.537 120.071 120.570 0.063 0.000 2.934 223 I HA 0.896 5.065 4.170 -0.002 0.000 0.306 223 I C -0.939 175.229 176.117 0.085 0.000 1.110 223 I CA -1.285 60.025 61.300 0.016 0.000 1.019 223 I CB 2.175 40.128 38.000 -0.079 0.000 1.227 223 I HN 0.728 nan 8.210 nan 0.000 0.434 224 Y N 2.362 122.653 120.300 -0.015 0.000 2.409 224 Y HA 0.796 5.344 4.550 -0.002 0.000 0.339 224 Y C -1.224 174.671 175.900 -0.009 0.000 1.033 224 Y CA -1.599 56.496 58.100 -0.008 0.000 1.094 224 Y CB 1.400 39.831 38.460 -0.049 0.000 1.210 224 Y HN 0.459 nan 8.280 nan 0.000 0.456 225 L N 4.704 125.980 121.223 0.089 0.000 2.825 225 L HA 0.690 5.029 4.340 -0.002 0.000 0.236 225 L C 0.594 177.522 176.870 0.097 0.000 1.301 225 L CA 0.320 55.172 54.840 0.020 0.000 0.977 225 L CB -0.164 41.910 42.059 0.026 0.000 1.300 225 L HN 1.151 nan 8.230 nan 0.000 0.486 226 A N 0.487 123.413 122.820 0.177 0.000 6.082 226 A HA -0.107 4.212 4.320 -0.002 0.000 0.269 226 A C 0.329 177.987 177.584 0.123 0.000 2.078 226 A CA 1.204 53.336 52.037 0.159 0.000 0.711 226 A CB -0.657 18.393 19.000 0.083 0.000 1.114 226 A HN 0.610 nan 8.150 nan 0.000 0.371 227 E N 0.343 120.589 120.200 0.078 0.000 2.423 227 E HA 0.810 5.159 4.350 -0.002 0.000 0.269 227 E C -0.708 175.933 176.600 0.069 0.000 0.948 227 E CA -0.903 55.545 56.400 0.079 0.000 0.802 227 E CB 1.314 31.045 29.700 0.053 0.000 1.339 227 E HN 0.816 nan 8.360 nan 0.000 0.445 228 R N 0.414 120.976 120.500 0.102 0.000 2.628 228 R HA 0.342 4.681 4.340 -0.002 0.000 0.288 228 R C -1.038 175.344 176.300 0.136 0.000 0.980 228 R CA -0.834 55.322 56.100 0.094 0.000 0.891 228 R CB 1.713 32.073 30.300 0.101 0.000 1.188 228 R HN 0.535 nan 8.270 nan 0.000 0.450 229 D N 1.859 122.328 120.400 0.114 0.000 2.249 229 D HA 0.183 4.822 4.640 -0.002 0.000 0.246 229 D C -0.405 175.979 176.300 0.141 0.000 1.114 229 D CA -0.261 53.828 54.000 0.148 0.000 0.854 229 D CB 1.211 42.083 40.800 0.119 0.000 1.132 229 D HN 0.579 nan 8.370 nan 0.000 0.461 230 C N 2.923 122.316 119.300 0.155 0.000 2.778 230 C HA 0.200 4.659 4.460 -0.002 0.000 0.252 230 C C 1.813 176.783 174.990 -0.033 0.000 1.693 230 C CA -0.532 58.483 59.018 -0.006 0.000 1.724 230 C CB -1.099 26.515 27.740 -0.210 0.000 3.153 230 C HN 0.520 nan 8.230 nan 0.000 0.493 231 S N 0.910 116.662 115.700 0.087 0.000 2.428 231 S HA -0.034 4.435 4.470 -0.002 0.000 0.230 231 S C 0.872 175.504 174.600 0.054 0.000 1.014 231 S CA 0.693 58.948 58.200 0.090 0.000 0.957 231 S CB -0.173 63.101 63.200 0.123 0.000 0.784 231 S HN 0.637 nan 8.310 nan 0.000 0.499 232 M N 3.078 122.715 119.600 0.062 0.000 2.429 232 M HA 0.180 4.659 4.480 -0.002 0.000 0.334 232 M C -0.487 175.804 176.300 -0.016 0.000 1.560 232 M CA 0.494 55.824 55.300 0.050 0.000 1.291 232 M CB -0.606 32.021 32.600 0.046 0.000 1.754 232 M HN 0.124 nan 8.290 nan 0.000 0.456 233 Q N 2.844 122.623 119.800 -0.035 0.000 2.456 233 Q HA 0.603 4.942 4.340 -0.002 0.000 0.283 233 Q C -1.052 174.879 176.000 -0.115 0.000 1.084 233 Q CA -1.045 54.709 55.803 -0.082 0.000 0.801 233 Q CB 2.938 31.618 28.738 -0.098 0.000 1.434 233 Q HN 0.596 nan 8.270 nan 0.000 0.419 234 R N 1.144 121.557 120.500 -0.144 0.000 2.483 234 R HA 0.349 4.688 4.340 -0.002 0.000 0.303 234 R C -0.846 175.350 176.300 -0.174 0.000 0.987 234 R CA -0.314 55.666 56.100 -0.200 0.000 0.881 234 R CB 0.750 30.873 30.300 -0.296 0.000 1.177 234 R HN 0.699 nan 8.270 nan 0.000 0.451 235 R N 4.515 124.898 120.500 -0.197 0.000 3.333 235 R HA -0.211 4.128 4.340 -0.002 0.000 0.256 235 R C -0.528 175.764 176.300 -0.013 0.000 1.010 235 R CA 1.091 57.119 56.100 -0.121 0.000 0.680 235 R CB -1.880 28.397 30.300 -0.039 0.000 1.102 235 R HN 0.980 nan 8.270 nan 0.000 0.440 236 H N -3.855 115.202 119.070 -0.021 0.000 3.395 236 H HA -0.202 4.352 4.556 -0.003 0.000 0.222 236 H C 0.240 175.542 175.328 -0.043 0.000 1.099 236 H CA 1.691 57.729 56.048 -0.017 0.000 1.182 236 H CB -0.815 28.952 29.762 0.009 0.000 1.188 236 H HN 0.558 nan 8.280 nan 0.000 0.317 237 Q N 1.705 121.509 119.800 0.006 0.000 2.303 237 Q HA 0.332 4.671 4.340 -0.002 0.000 0.257 237 Q C -0.289 175.673 176.000 -0.064 0.000 0.941 237 Q CA -0.437 55.351 55.803 -0.026 0.000 0.931 237 Q CB 0.851 29.573 28.738 -0.027 0.000 1.215 237 Q HN 0.181 nan 8.270 nan 0.000 0.437 238 K N 1.935 122.285 120.400 -0.083 0.000 2.382 238 K HA 0.071 4.390 4.320 -0.002 0.000 0.275 238 K C -0.000 176.558 176.600 -0.069 0.000 1.009 238 K CA -0.160 56.068 56.287 -0.099 0.000 0.970 238 K CB 0.934 33.354 32.500 -0.133 0.000 0.934 238 K HN 0.435 nan 8.250 nan 0.000 0.479 239 V N 1.953 121.834 119.914 -0.056 0.000 3.090 239 V HA 0.042 4.161 4.120 -0.002 0.000 0.237 239 V C 0.030 176.104 176.094 -0.033 0.000 1.209 239 V CA 0.181 62.457 62.300 -0.039 0.000 1.209 239 V CB 1.136 32.935 31.823 -0.040 0.000 0.971 239 V HN 0.452 nan 8.190 nan 0.000 0.477 240 V N 0.895 120.789 119.914 -0.034 0.000 2.735 240 V HA 0.626 4.745 4.120 -0.002 0.000 0.310 240 V C -1.153 174.953 176.094 0.020 0.000 1.061 240 V CA -0.583 61.707 62.300 -0.017 0.000 0.913 240 V CB 2.130 33.911 31.823 -0.069 0.000 1.005 240 V HN 0.448 nan 8.190 nan 0.000 0.428 241 E N 2.241 122.466 120.200 0.042 0.000 2.343 241 E HA 0.744 5.093 4.350 -0.002 0.000 0.270 241 E C -1.085 175.572 176.600 0.096 0.000 0.895 241 E CA -0.847 55.588 56.400 0.058 0.000 0.767 241 E CB 2.571 32.282 29.700 0.018 0.000 1.248 241 E HN 0.870 nan 8.360 nan 0.000 0.440 242 E N 0.112 120.372 120.200 0.100 0.000 2.413 242 E HA 0.852 5.201 4.350 -0.002 0.000 0.277 242 E C -1.603 174.984 176.600 -0.022 0.000 0.958 242 E CA -1.464 54.985 56.400 0.081 0.000 0.779 242 E CB 1.881 31.712 29.700 0.218 0.000 1.278 242 E HN 0.457 nan 8.360 nan 0.000 0.456 243 A N 1.993 124.696 122.820 -0.195 0.000 2.488 243 A HA 0.666 4.985 4.320 -0.002 0.000 0.298 243 A C -2.800 174.441 177.584 -0.573 0.000 1.044 243 A CA -1.488 50.405 52.037 -0.240 0.000 0.693 243 A CB 1.587 20.534 19.000 -0.087 0.000 1.272 243 A HN 0.524 nan 8.150 nan 0.000 0.402 244 P HA 0.394 nan 4.420 nan 0.000 0.277 244 P C -0.040 177.212 177.300 -0.081 0.000 1.276 244 P CA -0.084 62.929 63.100 -0.144 0.000 0.788 244 P CB 0.666 32.341 31.700 -0.042 0.000 1.114 245 A N 0.564 123.378 122.820 -0.010 0.000 2.362 245 A HA 0.462 4.781 4.320 -0.002 0.000 0.276 245 A C -2.163 175.433 177.584 0.019 0.000 1.153 245 A CA -1.579 50.466 52.037 0.013 0.000 0.813 245 A CB -1.251 17.730 19.000 -0.031 0.000 1.081 245 A HN 0.342 nan 8.150 nan 0.000 0.507 246 P HA 0.176 nan 4.420 nan 0.000 0.261 246 P C 1.128 178.413 177.300 -0.026 0.000 1.173 246 P CA 2.048 65.146 63.100 -0.004 0.000 0.760 246 P CB 0.560 32.226 31.700 -0.058 0.000 0.783 247 G N 2.909 111.692 108.800 -0.028 0.000 2.199 247 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.254 247 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.254 247 G C 0.175 175.070 174.900 -0.009 0.000 0.982 247 G CA -0.500 44.594 45.100 -0.010 0.000 0.632 247 G HN 0.479 nan 8.290 nan 0.000 0.529 248 I N 3.187 123.728 120.570 -0.049 0.000 2.396 248 I HA 0.274 4.443 4.170 -0.002 0.000 0.289 248 I C 1.454 177.570 176.117 -0.002 0.000 1.056 248 I CA 0.328 61.593 61.300 -0.059 0.000 1.365 248 I CB 0.080 38.021 38.000 -0.098 0.000 1.407 248 I HN 0.337 nan 8.210 nan 0.000 0.509 249 T N 4.690 119.254 114.554 0.018 0.000 2.849 249 T HA 0.287 4.636 4.350 -0.002 0.000 0.284 249 T C -1.721 173.000 174.700 0.036 0.000 1.004 249 T CA -1.555 60.560 62.100 0.025 0.000 1.021 249 T CB 1.033 69.916 68.868 0.026 0.000 1.013 249 T HN 0.307 nan 8.240 nan 0.000 0.527 250 P HA -0.085 nan 4.420 nan 0.000 0.217 250 P C 1.100 178.434 177.300 0.058 0.000 1.148 250 P CA 1.064 64.197 63.100 0.054 0.000 0.828 250 P CB 0.046 31.777 31.700 0.052 0.000 0.783 251 E N -0.690 119.539 120.200 0.048 0.000 2.046 251 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 251 E C 2.072 178.712 176.600 0.067 0.000 0.982 251 E CA 0.792 57.223 56.400 0.051 0.000 0.800 251 E CB -1.036 28.683 29.700 0.032 0.000 0.756 251 E HN 0.181 nan 8.360 nan 0.000 0.449 252 L N 0.563 121.824 121.223 0.063 0.000 2.046 252 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 252 L C 2.714 179.626 176.870 0.070 0.000 1.077 252 L CA 1.270 56.176 54.840 0.109 0.000 0.747 252 L CB -0.243 41.908 42.059 0.153 0.000 0.896 252 L HN 0.108 nan 8.230 nan 0.000 0.432 253 R N 0.236 120.753 120.500 0.027 0.000 2.091 253 R HA -0.246 4.092 4.340 -0.002 0.000 0.238 253 R C 2.426 178.654 176.300 -0.120 0.000 1.136 253 R CA 1.874 57.952 56.100 -0.037 0.000 0.959 253 R CB -0.179 30.149 30.300 0.046 0.000 0.856 253 R HN 0.206 nan 8.270 nan 0.000 0.437 254 R N -0.810 119.678 120.500 -0.020 0.000 2.066 254 R HA -0.202 4.137 4.340 -0.002 0.000 0.232 254 R C 2.176 178.372 176.300 -0.173 0.000 1.131 254 R CA 1.797 57.874 56.100 -0.039 0.000 0.955 254 R CB -0.574 29.765 30.300 0.066 0.000 0.851 254 R HN 0.344 nan 8.270 nan 0.000 0.432 255 Y N 0.502 120.683 120.300 -0.198 0.000 2.070 255 Y HA -0.272 4.276 4.550 -0.002 0.000 0.280 255 Y C 2.025 177.711 175.900 -0.356 0.000 1.148 255 Y CA 2.074 60.047 58.100 -0.211 0.000 1.125 255 Y CB -0.279 38.106 38.460 -0.124 0.000 0.975 255 Y HN 0.150 nan 8.280 nan 0.000 0.492 256 I N 0.483 120.845 120.570 -0.347 0.000 2.353 256 I HA -0.053 4.116 4.170 -0.002 0.000 0.248 256 I C 2.451 178.114 176.117 -0.758 0.000 1.119 256 I CA 1.702 62.586 61.300 -0.693 0.000 1.417 256 I CB -1.050 36.195 38.000 -1.259 0.000 1.078 256 I HN 0.330 nan 8.210 nan 0.000 0.421 257 G N -0.357 107.909 108.800 -0.890 0.000 2.421 257 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.216 257 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.216 257 G C 1.575 175.789 174.900 -1.143 0.000 1.171 257 G CA 0.817 45.071 45.100 -1.410 0.000 0.775 257 G HN 0.472 nan 8.290 nan 0.000 0.543 258 E N 0.007 119.688 120.200 -0.865 0.000 2.110 258 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 258 E C 2.755 179.132 176.600 -0.373 0.000 0.988 258 E CA 0.586 56.745 56.400 -0.402 0.000 0.804 258 E CB -0.069 29.471 29.700 -0.266 0.000 0.745 258 E HN 0.322 nan 8.360 nan 0.000 0.458 259 R N -0.107 120.103 120.500 -0.483 0.000 2.092 259 R HA -0.084 4.255 4.340 -0.002 0.000 0.231 259 R C 2.434 178.462 176.300 -0.453 0.000 1.119 259 R CA 1.232 57.072 56.100 -0.432 0.000 0.970 259 R CB -0.282 29.731 30.300 -0.479 0.000 0.864 259 R HN 0.234 nan 8.270 nan 0.000 0.440 260 C N -0.209 118.740 119.300 -0.584 0.000 2.453 260 C HA -0.027 4.432 4.460 -0.002 0.000 0.277 260 C C 2.882 177.570 174.990 -0.504 0.000 1.262 260 C CA 0.759 59.238 59.018 -0.898 0.000 1.718 260 C CB -0.909 26.270 27.740 -0.936 0.000 2.031 260 C HN 0.602 nan 8.230 nan 0.000 0.480 261 A N 0.386 123.063 122.820 -0.239 0.000 1.902 261 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 261 A C 2.284 179.837 177.584 -0.053 0.000 1.181 261 A CA 1.887 53.900 52.037 -0.040 0.000 0.623 261 A CB -0.565 18.480 19.000 0.076 0.000 0.818 261 A HN 0.572 nan 8.150 nan 0.000 0.443 262 K N 0.063 120.393 120.400 -0.117 0.000 2.057 262 K HA -0.105 4.214 4.320 -0.002 0.000 0.207 262 K C 2.181 178.734 176.600 -0.079 0.000 1.049 262 K CA 1.436 57.667 56.287 -0.094 0.000 0.931 262 K CB -0.495 31.926 32.500 -0.131 0.000 0.714 262 K HN 0.360 nan 8.250 nan 0.000 0.440 263 A N 0.997 123.738 122.820 -0.132 0.000 1.908 263 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 263 A C 2.654 180.269 177.584 0.051 0.000 1.181 263 A CA 1.843 53.837 52.037 -0.071 0.000 0.627 263 A CB -1.090 17.824 19.000 -0.143 0.000 0.818 263 A HN 0.533 nan 8.150 nan 0.000 0.445 264 C N -1.286 118.075 119.300 0.102 0.000 2.413 264 C HA -0.090 4.369 4.460 -0.002 0.000 0.276 264 C C 2.740 177.815 174.990 0.141 0.000 1.248 264 C CA 1.133 60.259 59.018 0.181 0.000 1.742 264 C CB -1.348 26.515 27.740 0.206 0.000 2.017 264 C HN 0.476 nan 8.230 nan 0.000 0.481 265 V N 1.156 121.116 119.914 0.076 0.000 2.295 265 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 265 V C 2.113 178.230 176.094 0.040 0.000 1.049 265 V CA 2.307 64.637 62.300 0.051 0.000 1.024 265 V CB -0.743 31.093 31.823 0.022 0.000 0.648 265 V HN 0.448 nan 8.190 nan 0.000 0.447 266 D N 0.448 120.862 120.400 0.024 0.000 2.123 266 D HA -0.135 4.504 4.640 -0.002 0.000 0.196 266 D C 1.868 178.184 176.300 0.027 0.000 0.992 266 D CA 1.888 55.895 54.000 0.012 0.000 0.833 266 D CB -0.230 40.564 40.800 -0.010 0.000 0.954 266 D HN 0.667 nan 8.370 nan 0.000 0.455 267 I N -3.854 116.749 120.570 0.055 0.000 3.793 267 I HA 0.311 4.480 4.170 -0.002 0.000 0.315 267 I C 1.051 177.219 176.117 0.085 0.000 1.275 267 I CA 0.443 61.783 61.300 0.067 0.000 1.214 267 I CB -0.030 38.021 38.000 0.085 0.000 1.018 267 I HN -0.007 nan 8.210 nan 0.000 0.439 268 G N 1.598 110.451 108.800 0.087 0.000 2.256 268 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.272 268 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.272 268 G C -0.067 174.885 174.900 0.088 0.000 1.076 268 G CA 0.189 45.330 45.100 0.068 0.000 0.882 268 G HN 0.656 nan 8.290 nan 0.000 0.497 269 Y N 0.264 120.579 120.300 0.025 0.000 2.397 269 Y HA 0.523 5.072 4.550 -0.002 0.000 0.335 269 Y C 0.912 176.827 175.900 0.025 0.000 1.213 269 Y CA 0.080 58.197 58.100 0.027 0.000 1.391 269 Y CB 0.599 39.089 38.460 0.050 0.000 1.293 269 Y HN 0.395 nan 8.280 nan 0.000 0.557 270 R N 3.532 123.626 120.500 -0.676 0.000 2.574 270 R HA 0.547 4.886 4.340 -0.002 0.000 0.288 270 R C -0.392 175.608 176.300 -0.500 0.000 1.004 270 R CA 0.226 56.093 56.100 -0.388 0.000 0.895 270 R CB 1.313 31.466 30.300 -0.246 0.000 1.191 270 R HN 1.023 nan 8.270 nan 0.000 0.444 271 G N 1.837 110.539 108.800 -0.164 0.000 2.512 271 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.210 271 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.210 271 G C -0.973 173.997 174.900 0.116 0.000 1.295 271 G CA -0.416 44.641 45.100 -0.072 0.000 0.934 271 G HN 0.853 nan 8.290 nan 0.000 0.554 272 A N -0.404 122.481 122.820 0.107 0.000 2.340 272 A HA 0.927 5.246 4.320 -0.002 0.000 0.268 272 A C 0.864 178.627 177.584 0.298 0.000 1.100 272 A CA 1.208 53.349 52.037 0.173 0.000 0.803 272 A CB 0.914 19.962 19.000 0.081 0.000 1.043 272 A HN 2.571 nan 8.150 nan 0.000 0.488 273 G N -0.492 108.438 108.800 0.216 0.000 2.660 273 G HA2 0.596 4.555 3.960 -0.002 0.000 0.290 273 G HA3 0.596 4.555 3.960 -0.002 0.000 0.290 273 G C -1.156 173.720 174.900 -0.040 0.000 1.432 273 G CA -0.363 44.762 45.100 0.042 0.000 0.807 273 G HN 0.803 nan 8.290 nan 0.000 0.485 274 T N 0.639 115.113 114.554 -0.133 0.000 2.879 274 T HA 0.489 4.838 4.350 -0.002 0.000 0.290 274 T C -1.253 173.344 174.700 -0.171 0.000 0.993 274 T CA -0.194 61.884 62.100 -0.037 0.000 0.975 274 T CB 1.049 69.943 68.868 0.044 0.000 0.981 274 T HN 0.291 nan 8.240 nan 0.000 0.439 275 F N 2.353 122.305 119.950 0.004 0.000 2.390 275 F HA 0.328 4.854 4.527 -0.002 0.000 0.361 275 F C 1.119 176.802 175.800 -0.195 0.000 1.124 275 F CA -0.757 57.210 58.000 -0.056 0.000 1.149 275 F CB 0.686 39.693 39.000 0.011 0.000 1.160 275 F HN 0.445 nan 8.300 nan 0.000 0.501 276 E N 3.748 123.806 120.200 -0.238 0.000 2.259 276 E HA 0.405 4.753 4.350 -0.002 0.000 0.281 276 E C -1.120 175.130 176.600 -0.584 0.000 1.027 276 E CA -0.335 55.879 56.400 -0.312 0.000 0.838 276 E CB 1.109 30.643 29.700 -0.276 0.000 1.066 276 E HN 0.349 nan 8.360 nan 0.000 0.401 277 F N 1.732 121.633 119.950 -0.081 0.000 2.577 277 F HA 0.397 4.923 4.527 -0.002 0.000 0.318 277 F C -0.139 175.665 175.800 0.008 0.000 1.065 277 F CA -0.979 57.069 58.000 0.080 0.000 0.929 277 F CB 1.071 40.295 39.000 0.373 0.000 1.237 277 F HN 0.156 nan 8.300 nan 0.000 0.468 278 L N 2.462 123.877 121.223 0.321 0.000 2.312 278 L HA 0.399 4.738 4.340 -0.002 0.000 0.281 278 L C -1.060 176.057 176.870 0.412 0.000 1.070 278 L CA -0.495 54.509 54.840 0.272 0.000 0.805 278 L CB 1.213 43.372 42.059 0.167 0.000 1.174 278 L HN 0.538 nan 8.230 nan 0.000 0.434 279 F N 3.371 123.372 119.950 0.084 0.000 2.477 279 F HA 0.497 5.022 4.527 -0.002 0.000 0.335 279 F C -0.305 175.465 175.800 -0.050 0.000 1.130 279 F CA -0.205 57.726 58.000 -0.115 0.000 0.948 279 F CB 1.208 40.023 39.000 -0.308 0.000 1.154 279 F HN 0.479 nan 8.300 nan 0.000 0.439 280 E N 4.787 124.683 120.200 -0.506 0.000 2.335 280 E HA 0.220 4.569 4.350 -0.002 0.000 0.280 280 E C -0.912 175.435 176.600 -0.422 0.000 0.918 280 E CA -0.682 55.500 56.400 -0.364 0.000 0.765 280 E CB 1.094 30.727 29.700 -0.111 0.000 1.218 280 E HN 0.728 nan 8.360 nan 0.000 0.425 281 N N 2.481 120.956 118.700 -0.375 0.000 2.716 281 N HA -0.236 4.503 4.740 -0.002 0.000 0.250 281 N C 0.547 175.821 175.510 -0.393 0.000 1.033 281 N CA 1.561 54.438 53.050 -0.288 0.000 0.727 281 N CB -1.384 37.015 38.487 -0.147 0.000 0.950 281 N HN 0.979 nan 8.380 nan 0.000 0.541 282 G N -1.244 107.133 108.800 -0.705 0.000 2.155 282 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.257 282 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.257 282 G C -0.241 174.335 174.900 -0.540 0.000 0.983 282 G CA 0.796 45.549 45.100 -0.580 0.000 0.676 282 G HN 0.541 nan 8.290 nan 0.000 0.528 283 E N -0.774 118.993 120.200 -0.722 0.000 2.199 283 E HA 0.597 4.946 4.350 -0.002 0.000 0.269 283 E C -0.658 175.575 176.600 -0.611 0.000 0.899 283 E CA -0.770 55.320 56.400 -0.518 0.000 0.772 283 E CB 1.299 30.740 29.700 -0.432 0.000 1.155 283 E HN 0.128 nan 8.360 nan 0.000 0.408 284 F N 1.475 121.236 119.950 -0.314 0.000 2.399 284 F HA 0.337 4.863 4.527 -0.002 0.000 0.334 284 F C -0.251 175.317 175.800 -0.385 0.000 1.097 284 F CA -0.409 57.481 58.000 -0.183 0.000 1.076 284 F CB 0.813 39.601 39.000 -0.355 0.000 1.162 284 F HN 0.323 nan 8.300 nan 0.000 0.495 285 Y N 2.800 123.430 120.300 0.551 0.000 2.322 285 Y HA 0.246 4.795 4.550 -0.001 0.000 0.324 285 Y C -0.472 175.765 175.900 0.561 0.000 1.027 285 Y CA -1.292 57.088 58.100 0.467 0.000 1.179 285 Y CB 1.085 39.688 38.460 0.240 0.000 1.136 285 Y HN 0.479 nan 8.280 nan 0.000 0.449 286 F N 5.581 125.826 119.950 0.491 0.000 2.578 286 F HA 0.183 4.710 4.527 -0.001 0.000 0.376 286 F C 0.918 176.743 175.800 0.043 0.000 1.085 286 F CA 0.191 58.202 58.000 0.018 0.000 1.260 286 F CB 0.652 39.639 39.000 -0.022 0.000 1.095 286 F HN 0.581 nan 8.300 nan 0.000 0.573 287 I N 0.890 120.951 120.570 -0.849 0.000 3.565 287 I HA 0.350 4.519 4.170 -0.002 0.000 0.287 287 I C -0.613 174.924 176.117 -0.966 0.000 1.193 287 I CA -0.054 60.883 61.300 -0.605 0.000 1.402 287 I CB 0.148 37.997 38.000 -0.251 0.000 1.284 287 I HN 0.574 nan 8.210 nan 0.000 0.454 288 E N 1.471 120.848 120.200 -1.372 0.000 2.401 288 E HA 0.426 4.775 4.350 -0.002 0.000 0.280 288 E C -1.477 174.817 176.600 -0.509 0.000 1.039 288 E CA -0.900 55.013 56.400 -0.813 0.000 0.814 288 E CB 2.112 31.624 29.700 -0.313 0.000 1.275 288 E HN 0.166 nan 8.360 nan 0.000 0.448 289 M N 2.229 121.785 119.600 -0.074 0.000 2.311 289 M HA 0.385 4.864 4.480 -0.002 0.000 0.325 289 M C -1.553 174.671 176.300 -0.128 0.000 1.061 289 M CA -0.688 54.532 55.300 -0.134 0.000 0.957 289 M CB 1.401 33.862 32.600 -0.231 0.000 1.646 289 M HN 0.449 nan 8.290 nan 0.000 0.434 290 N N 3.436 122.057 118.700 -0.132 0.000 2.426 290 N HA 0.210 4.949 4.740 -0.002 0.000 0.257 290 N C -0.441 175.059 175.510 -0.016 0.000 1.002 290 N CA -0.100 52.925 53.050 -0.042 0.000 0.942 290 N CB 1.399 39.882 38.487 -0.007 0.000 1.112 290 N HN 0.618 nan 8.380 nan 0.000 0.499 291 T N 0.100 114.695 114.554 0.067 0.000 3.273 291 T HA 0.421 4.770 4.350 -0.002 0.000 0.242 291 T C 0.311 175.134 174.700 0.204 0.000 1.228 291 T CA -0.722 61.496 62.100 0.197 0.000 1.173 291 T CB -0.425 68.581 68.868 0.229 0.000 1.134 291 T HN 0.739 nan 8.240 nan 0.000 0.635 292 R N -0.936 119.663 120.500 0.166 0.000 2.829 292 R HA 0.563 4.902 4.340 -0.002 0.000 0.283 292 R C -1.667 174.708 176.300 0.125 0.000 1.013 292 R CA -1.179 55.003 56.100 0.138 0.000 0.848 292 R CB 0.154 30.550 30.300 0.160 0.000 1.291 292 R HN 0.128 nan 8.270 nan 0.000 0.496 293 I N 1.049 121.693 120.570 0.123 0.000 2.779 293 I HA 0.121 4.290 4.170 -0.002 0.000 0.285 293 I C -0.255 175.974 176.117 0.187 0.000 1.134 293 I CA 0.456 61.824 61.300 0.113 0.000 1.398 293 I CB 0.929 38.951 38.000 0.036 0.000 1.404 293 I HN 0.513 nan 8.210 nan 0.000 0.587 294 Q N 3.666 123.577 119.800 0.185 0.000 2.359 294 Q HA 0.328 4.667 4.340 -0.002 0.000 0.275 294 Q C 0.926 177.004 176.000 0.130 0.000 1.082 294 Q CA -0.897 54.974 55.803 0.113 0.000 0.849 294 Q CB 2.032 30.801 28.738 0.052 0.000 1.377 294 Q HN 0.540 nan 8.270 nan 0.000 0.452 295 V N 1.265 121.009 119.914 -0.284 0.000 2.250 295 V HA -0.313 3.806 4.120 -0.002 0.000 0.253 295 V C 1.830 177.865 176.094 -0.098 0.000 1.065 295 V CA 2.499 64.593 62.300 -0.344 0.000 1.039 295 V CB -0.542 30.981 31.823 -0.499 0.000 0.647 295 V HN 0.848 nan 8.190 nan 0.000 0.446 296 E N 0.760 120.915 120.200 -0.075 0.000 2.445 296 E HA -0.146 4.203 4.350 -0.002 0.000 0.189 296 E C 1.720 178.292 176.600 -0.047 0.000 1.069 296 E CA 0.486 56.842 56.400 -0.072 0.000 0.871 296 E CB -0.789 28.888 29.700 -0.039 0.000 0.991 296 E HN 0.928 nan 8.360 nan 0.000 0.481 297 H N 1.023 120.106 119.070 0.021 0.000 2.426 297 H HA 0.004 4.559 4.556 -0.002 0.000 0.298 297 H C -0.953 174.396 175.328 0.035 0.000 1.107 297 H CA 1.051 57.123 56.048 0.040 0.000 1.298 297 H CB -1.687 28.110 29.762 0.058 0.000 1.377 297 H HN 0.168 nan 8.280 nan 0.000 0.519 298 P HA -0.138 nan 4.420 nan 0.000 0.219 298 P C 2.254 179.519 177.300 -0.058 0.000 1.146 298 P CA 1.812 64.772 63.100 -0.232 0.000 0.808 298 P CB -0.255 31.271 31.700 -0.289 0.000 0.779 299 V N -3.799 116.093 119.914 -0.037 0.000 2.407 299 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 299 V C 1.897 178.005 176.094 0.025 0.000 1.055 299 V CA 2.469 64.775 62.300 0.010 0.000 1.049 299 V CB -2.186 29.643 31.823 0.010 0.000 0.662 299 V HN 0.053 nan 8.190 nan 0.000 0.455 300 T N 0.361 114.937 114.554 0.037 0.000 2.857 300 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 300 T C 1.794 176.523 174.700 0.047 0.000 1.048 300 T CA 1.769 63.899 62.100 0.050 0.000 1.139 300 T CB -0.281 68.634 68.868 0.078 0.000 0.874 300 T HN 0.695 nan 8.240 nan 0.000 0.455 301 E N 0.948 121.180 120.200 0.055 0.000 2.085 301 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 301 E C 2.218 178.815 176.600 -0.006 0.000 0.994 301 E CA 1.018 57.442 56.400 0.040 0.000 0.801 301 E CB -0.170 29.569 29.700 0.065 0.000 0.743 301 E HN 0.350 nan 8.360 nan 0.000 0.453 302 M N 0.440 120.033 119.600 -0.011 0.000 2.159 302 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 302 M C 2.566 178.810 176.300 -0.093 0.000 1.063 302 M CA 1.301 56.551 55.300 -0.083 0.000 1.110 302 M CB -0.893 31.723 32.600 0.026 0.000 1.374 302 M HN 0.232 nan 8.290 nan 0.000 0.411 303 I N -2.511 118.088 120.570 0.049 0.000 3.419 303 I HA 0.013 4.182 4.170 -0.002 0.000 0.286 303 I C 1.711 177.865 176.117 0.061 0.000 1.268 303 I CA 1.166 62.534 61.300 0.114 0.000 1.414 303 I CB -0.492 37.569 38.000 0.102 0.000 1.074 303 I HN 0.232 nan 8.210 nan 0.000 0.457 304 T N -3.689 110.878 114.554 0.022 0.000 2.959 304 T HA 0.437 4.786 4.350 -0.002 0.000 0.254 304 T C 1.648 176.347 174.700 -0.001 0.000 1.003 304 T CA 0.485 62.593 62.100 0.014 0.000 0.950 304 T CB 0.500 69.369 68.868 0.003 0.000 1.090 304 T HN 0.562 nan 8.240 nan 0.000 0.503 305 G N 1.234 110.021 108.800 -0.020 0.000 2.184 305 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.264 305 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.264 305 G C 0.085 174.980 174.900 -0.008 0.000 0.975 305 G CA 0.121 45.206 45.100 -0.024 0.000 0.642 305 G HN 0.769 nan 8.290 nan 0.000 0.536 306 V N 1.710 121.624 119.914 0.000 0.000 2.461 306 V HA 0.388 4.506 4.120 -0.002 0.000 0.275 306 V C 0.293 176.402 176.094 0.025 0.000 1.047 306 V CA -0.573 61.731 62.300 0.007 0.000 0.955 306 V CB 1.748 33.573 31.823 0.003 0.000 0.988 306 V HN 0.336 nan 8.190 nan 0.000 0.471 307 D N 4.482 124.896 120.400 0.023 0.000 2.365 307 D HA 0.190 4.829 4.640 -0.002 0.000 0.237 307 D C 0.859 177.177 176.300 0.031 0.000 1.190 307 D CA -0.001 54.020 54.000 0.035 0.000 0.867 307 D CB 1.275 42.089 40.800 0.024 0.000 1.050 307 D HN 0.454 nan 8.370 nan 0.000 0.491 308 L N 4.088 125.339 121.223 0.046 0.000 2.156 308 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 308 L C 2.137 178.991 176.870 -0.027 0.000 1.095 308 L CA 0.319 55.168 54.840 0.015 0.000 0.770 308 L CB -0.081 41.995 42.059 0.029 0.000 0.914 308 L HN 0.508 nan 8.230 nan 0.000 0.439 309 I N 0.213 120.753 120.570 -0.049 0.000 2.202 309 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 309 I C 2.401 178.522 176.117 0.006 0.000 1.091 309 I CA 1.520 62.800 61.300 -0.033 0.000 1.368 309 I CB -0.948 37.015 38.000 -0.062 0.000 1.058 309 I HN 0.257 nan 8.210 nan 0.000 0.410 310 K N 0.521 120.923 120.400 0.004 0.000 2.103 310 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 310 K C 2.004 178.605 176.600 0.002 0.000 1.048 310 K CA 1.097 57.388 56.287 0.006 0.000 0.930 310 K CB -0.033 32.471 32.500 0.007 0.000 0.716 310 K HN 0.245 nan 8.250 nan 0.000 0.444 311 E N 1.114 121.314 120.200 0.001 0.000 2.077 311 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 311 E C 2.065 178.657 176.600 -0.013 0.000 0.989 311 E CA 1.246 57.645 56.400 -0.002 0.000 0.800 311 E CB -0.130 29.573 29.700 0.005 0.000 0.746 311 E HN 0.392 nan 8.360 nan 0.000 0.452 312 Q N 0.140 119.930 119.800 -0.017 0.000 2.112 312 Q HA -0.142 4.197 4.340 -0.002 0.000 0.206 312 Q C 2.478 178.438 176.000 -0.066 0.000 0.987 312 Q CA 1.180 56.951 55.803 -0.053 0.000 0.858 312 Q CB -0.193 28.508 28.738 -0.062 0.000 0.905 312 Q HN 0.270 nan 8.270 nan 0.000 0.420 313 L N -0.154 121.052 121.223 -0.029 0.000 2.056 313 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 313 L C 2.518 179.373 176.870 -0.026 0.000 1.078 313 L CA 1.033 55.858 54.840 -0.024 0.000 0.749 313 L CB -0.330 41.733 42.059 0.007 0.000 0.901 313 L HN 0.128 nan 8.230 nan 0.000 0.433 314 R N 0.225 120.715 120.500 -0.018 0.000 2.083 314 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 314 R C 2.312 178.599 176.300 -0.023 0.000 1.137 314 R CA 1.584 57.674 56.100 -0.016 0.000 0.951 314 R CB -0.517 29.776 30.300 -0.010 0.000 0.851 314 R HN 0.284 nan 8.270 nan 0.000 0.434 315 I N 0.610 121.163 120.570 -0.029 0.000 2.163 315 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 315 I C 2.607 178.697 176.117 -0.046 0.000 1.085 315 I CA 1.422 62.701 61.300 -0.035 0.000 1.347 315 I CB -0.413 37.563 38.000 -0.041 0.000 1.044 315 I HN 0.226 nan 8.210 nan 0.000 0.408 316 A N 0.539 123.323 122.820 -0.060 0.000 1.972 316 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 316 A C 2.407 179.968 177.584 -0.037 0.000 1.169 316 A CA 1.781 53.781 52.037 -0.061 0.000 0.635 316 A CB -0.731 18.216 19.000 -0.087 0.000 0.810 316 A HN 0.450 nan 8.150 nan 0.000 0.446 317 A N -1.924 120.879 122.820 -0.029 0.000 2.206 317 A HA 0.397 4.716 4.320 -0.002 0.000 0.211 317 A C 1.741 179.315 177.584 -0.017 0.000 1.158 317 A CA 1.265 53.291 52.037 -0.018 0.000 0.761 317 A CB -0.836 18.157 19.000 -0.013 0.000 0.801 317 A HN 1.921 nan 8.150 nan 0.000 0.473 318 G N -1.229 107.558 108.800 -0.021 0.000 2.130 318 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 318 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 318 G C -0.107 174.784 174.900 -0.015 0.000 0.999 318 G CA 0.157 45.246 45.100 -0.018 0.000 0.686 318 G HN 0.597 nan 8.290 nan 0.000 0.515 319 Q N 0.678 120.469 119.800 -0.015 0.000 2.230 319 Q HA 0.483 4.822 4.340 -0.002 0.000 0.248 319 Q C -2.023 173.970 176.000 -0.011 0.000 0.915 319 Q CA -1.818 53.979 55.803 -0.011 0.000 0.900 319 Q CB 1.947 30.679 28.738 -0.010 0.000 1.229 319 Q HN 0.288 nan 8.270 nan 0.000 0.439 320 P HA 0.052 nan 4.420 nan 0.000 0.274 320 P C -0.464 176.832 177.300 -0.007 0.000 1.256 320 P CA -0.289 62.807 63.100 -0.007 0.000 0.795 320 P CB 0.684 32.380 31.700 -0.007 0.000 1.038 321 L N 0.881 122.101 121.223 -0.005 0.000 2.514 321 L HA -0.050 4.289 4.340 -0.002 0.000 0.280 321 L C 1.994 178.857 176.870 -0.010 0.000 1.223 321 L CA 0.278 55.114 54.840 -0.006 0.000 0.864 321 L CB -0.131 41.925 42.059 -0.005 0.000 1.118 321 L HN 0.506 nan 8.230 nan 0.000 0.494 322 S N 3.155 118.849 115.700 -0.011 0.000 2.522 322 S HA 0.072 4.541 4.470 -0.002 0.000 0.227 322 S C 0.394 174.983 174.600 -0.017 0.000 0.986 322 S CA -0.106 58.087 58.200 -0.011 0.000 0.929 322 S CB -0.115 63.080 63.200 -0.008 0.000 0.769 322 S HN 0.510 nan 8.310 nan 0.000 0.529 323 I N -1.630 118.925 120.570 -0.026 0.000 2.769 323 I HA 0.655 4.824 4.170 -0.002 0.000 0.298 323 I C -1.162 174.924 176.117 -0.053 0.000 1.128 323 I CA -1.163 60.113 61.300 -0.041 0.000 1.031 323 I CB 1.967 39.935 38.000 -0.053 0.000 1.235 323 I HN -0.130 nan 8.210 nan 0.000 0.423 324 K N 2.555 122.917 120.400 -0.063 0.000 2.106 324 K HA 0.292 4.611 4.320 -0.002 0.000 0.246 324 K C 0.640 177.166 176.600 -0.123 0.000 0.987 324 K CA -0.542 55.701 56.287 -0.073 0.000 0.904 324 K CB 1.392 33.860 32.500 -0.054 0.000 1.071 324 K HN 0.545 nan 8.250 nan 0.000 0.453 325 Q N 1.544 121.264 119.800 -0.133 0.000 2.077 325 Q HA -0.230 4.108 4.340 -0.002 0.000 0.206 325 Q C 1.092 176.951 176.000 -0.236 0.000 0.989 325 Q CA 1.910 57.585 55.803 -0.213 0.000 0.853 325 Q CB 0.037 28.668 28.738 -0.178 0.000 0.907 325 Q HN 0.580 nan 8.270 nan 0.000 0.418 326 E N -0.316 119.792 120.200 -0.154 0.000 2.333 326 E HA -0.184 4.165 4.350 -0.002 0.000 0.198 326 E C 1.248 177.717 176.600 -0.218 0.000 1.007 326 E CA 0.999 57.320 56.400 -0.132 0.000 0.845 326 E CB 0.042 29.716 29.700 -0.043 0.000 0.766 326 E HN 0.558 nan 8.360 nan 0.000 0.507 327 E N 0.113 120.170 120.200 -0.238 0.000 2.474 327 E HA 0.032 4.381 4.350 -0.002 0.000 0.194 327 E C -0.190 176.140 176.600 -0.450 0.000 1.041 327 E CA -0.110 56.141 56.400 -0.248 0.000 0.874 327 E CB 0.835 30.476 29.700 -0.099 0.000 0.914 327 E HN -0.062 nan 8.360 nan 0.000 0.498 328 V N 3.186 122.789 119.914 -0.519 0.000 2.408 328 V HA 0.095 4.214 4.120 -0.002 0.000 0.267 328 V C -0.294 175.459 176.094 -0.568 0.000 1.047 328 V CA -0.168 61.877 62.300 -0.425 0.000 0.937 328 V CB 0.327 31.950 31.823 -0.333 0.000 0.999 328 V HN 0.221 nan 8.190 nan 0.000 0.472 329 H N 3.058 122.104 119.070 -0.041 0.000 2.667 329 H HA 0.393 4.948 4.556 -0.002 0.000 0.353 329 H C -0.677 174.653 175.328 0.003 0.000 1.072 329 H CA -0.692 55.346 56.048 -0.016 0.000 1.214 329 H CB 2.196 31.956 29.762 -0.003 0.000 1.600 329 H HN 0.356 nan 8.280 nan 0.000 0.527 330 V N 4.043 124.037 119.914 0.134 0.000 2.439 330 V HA 0.149 4.268 4.120 -0.002 0.000 0.271 330 V C 0.714 176.876 176.094 0.113 0.000 1.040 330 V CA 0.125 62.484 62.300 0.099 0.000 1.002 330 V CB 0.276 32.145 31.823 0.076 0.000 1.000 330 V HN 0.570 nan 8.190 nan 0.000 0.477 331 R N 3.822 124.400 120.500 0.130 0.000 2.513 331 R HA 0.623 4.961 4.340 -0.002 0.000 0.301 331 R C 0.413 176.852 176.300 0.231 0.000 0.968 331 R CA 0.518 56.709 56.100 0.150 0.000 0.872 331 R CB 1.672 32.062 30.300 0.150 0.000 1.177 331 R HN 0.988 nan 8.270 nan 0.000 0.444 332 G N 2.169 111.053 108.800 0.140 0.000 2.598 332 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.244 332 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.244 332 G C -1.176 173.739 174.900 0.026 0.000 1.302 332 G CA 0.224 45.325 45.100 0.002 0.000 0.903 332 G HN 0.838 nan 8.290 nan 0.000 0.575 333 H N -0.856 118.056 119.070 -0.263 0.000 3.038 333 H HA 0.688 5.243 4.556 -0.002 0.000 0.362 333 H C -0.109 175.161 175.328 -0.097 0.000 1.167 333 H CA 0.390 56.365 56.048 -0.121 0.000 1.197 333 H CB 1.579 31.257 29.762 -0.141 0.000 1.840 333 H HN 1.441 nan 8.280 nan 0.000 0.540 334 A N 3.401 126.209 122.820 -0.019 0.000 2.414 334 A HA 0.687 5.006 4.320 -0.002 0.000 0.306 334 A C -1.456 176.204 177.584 0.126 0.000 1.054 334 A CA -0.585 51.523 52.037 0.119 0.000 0.724 334 A CB 1.470 20.566 19.000 0.160 0.000 1.267 334 A HN 0.417 nan 8.150 nan 0.000 0.418 335 V N 1.368 121.382 119.914 0.165 0.000 2.604 335 V HA 0.550 4.669 4.120 -0.002 0.000 0.305 335 V C -0.186 175.980 176.094 0.120 0.000 1.043 335 V CA -0.518 61.886 62.300 0.174 0.000 0.888 335 V CB 1.741 33.706 31.823 0.237 0.000 0.995 335 V HN 0.982 nan 8.190 nan 0.000 0.429 336 E N 2.707 122.962 120.200 0.092 0.000 2.176 336 E HA 0.490 4.839 4.350 -0.002 0.000 0.267 336 E C -1.563 175.067 176.600 0.050 0.000 0.893 336 E CA -0.450 55.986 56.400 0.059 0.000 0.761 336 E CB 1.597 31.306 29.700 0.015 0.000 1.133 336 E HN 0.743 nan 8.360 nan 0.000 0.409 337 C N 4.945 124.281 119.300 0.060 0.000 2.264 337 C HA 0.440 4.899 4.460 -0.002 0.000 0.324 337 C C 0.156 175.181 174.990 0.059 0.000 1.267 337 C CA -0.711 58.336 59.018 0.048 0.000 1.618 337 C CB 0.007 27.784 27.740 0.062 0.000 2.278 337 C HN 0.730 nan 8.230 nan 0.000 0.499 338 R N 3.107 123.626 120.500 0.031 0.000 2.442 338 R HA 0.366 4.705 4.340 -0.002 0.000 0.291 338 R C -0.384 175.961 176.300 0.074 0.000 1.069 338 R CA -0.082 56.037 56.100 0.032 0.000 1.022 338 R CB 0.414 30.717 30.300 0.005 0.000 0.976 338 R HN 0.538 nan 8.270 nan 0.000 0.443 339 I N 3.216 123.847 120.570 0.102 0.000 2.321 339 I HA 0.213 4.382 4.170 -0.002 0.000 0.291 339 I C -0.148 176.039 176.117 0.117 0.000 0.998 339 I CA -0.534 60.854 61.300 0.147 0.000 1.227 339 I CB 0.997 39.161 38.000 0.273 0.000 1.368 339 I HN 0.582 nan 8.210 nan 0.000 0.466 340 N N 3.810 122.575 118.700 0.108 0.000 2.342 340 N HA 0.572 5.311 4.740 -0.002 0.000 0.293 340 N C -0.332 175.234 175.510 0.092 0.000 1.026 340 N CA -0.586 52.523 53.050 0.097 0.000 0.857 340 N CB 2.192 40.736 38.487 0.095 0.000 1.256 340 N HN 0.713 nan 8.380 nan 0.000 0.484 341 A N 2.580 125.452 122.820 0.087 0.000 2.671 341 A HA 0.217 4.536 4.320 -0.002 0.000 0.306 341 A C -0.199 177.415 177.584 0.051 0.000 1.473 341 A CA 0.050 52.127 52.037 0.066 0.000 1.155 341 A CB -0.564 18.474 19.000 0.063 0.000 1.123 341 A HN 0.791 nan 8.150 nan 0.000 0.545 342 E N 1.809 122.032 120.200 0.039 0.000 2.390 342 E HA 0.327 4.676 4.350 -0.002 0.000 0.277 342 E C -1.510 175.070 176.600 -0.033 0.000 0.939 342 E CA -0.976 55.440 56.400 0.025 0.000 0.769 342 E CB 1.170 30.917 29.700 0.079 0.000 1.251 342 E HN 0.366 nan 8.360 nan 0.000 0.450 343 D N 2.691 123.048 120.400 -0.071 0.000 2.390 343 D HA 0.060 4.699 4.640 -0.002 0.000 0.249 343 D C -1.284 174.834 176.300 -0.304 0.000 1.144 343 D CA -1.860 52.057 54.000 -0.137 0.000 0.880 343 D CB 1.375 42.107 40.800 -0.113 0.000 1.182 343 D HN 0.258 nan 8.370 nan 0.000 0.451 344 P HA -0.074 nan 4.420 nan 0.000 0.223 344 P C 0.298 177.207 177.300 -0.652 0.000 1.151 344 P CA 1.045 63.877 63.100 -0.447 0.000 0.787 344 P CB 0.442 32.010 31.700 -0.220 0.000 0.788 345 N N -0.739 117.703 118.700 -0.430 0.000 2.439 345 N HA -0.041 4.698 4.740 -0.002 0.000 0.176 345 N C 1.700 177.055 175.510 -0.257 0.000 1.029 345 N CA 1.315 54.184 53.050 -0.302 0.000 0.886 345 N CB -0.337 38.063 38.487 -0.146 0.000 1.057 345 N HN 0.171 nan 8.380 nan 0.000 0.437 346 T N -2.702 111.719 114.554 -0.220 0.000 3.037 346 T HA 0.135 4.484 4.350 -0.002 0.000 0.252 346 T C 0.454 175.208 174.700 0.090 0.000 1.073 346 T CA -0.060 62.016 62.100 -0.040 0.000 1.091 346 T CB -0.304 68.553 68.868 -0.019 0.000 0.935 346 T HN 0.161 nan 8.240 nan 0.000 0.488 347 F N 0.130 120.079 119.950 -0.002 0.000 2.973 347 F HA -0.161 4.364 4.527 -0.004 0.000 0.299 347 F C 0.359 176.160 175.800 0.002 0.000 0.737 347 F CA -0.186 57.814 58.000 0.000 0.000 1.151 347 F CB -2.301 36.698 39.000 -0.001 0.000 1.440 347 F HN 0.264 nan 8.300 nan 0.000 0.367 348 L N 1.132 122.414 121.223 0.098 0.000 2.436 348 L HA 0.339 4.678 4.340 -0.002 0.000 0.265 348 L C -1.618 175.277 176.870 0.041 0.000 1.168 348 L CA -1.851 53.027 54.840 0.063 0.000 0.815 348 L CB 0.311 42.388 42.059 0.029 0.000 1.109 348 L HN -0.338 nan 8.230 nan 0.000 0.462 349 P HA -0.058 nan 4.420 nan 0.000 0.266 349 P C -0.666 176.634 177.300 0.001 0.000 1.193 349 P CA 0.162 63.277 63.100 0.025 0.000 0.770 349 P CB 0.603 32.313 31.700 0.017 0.000 0.836 350 S N 2.718 118.419 115.700 0.002 0.000 2.112 350 S HA 0.355 4.824 4.470 -0.002 0.000 0.151 350 S C -2.373 172.217 174.600 -0.016 0.000 1.723 350 S CA -1.621 56.571 58.200 -0.014 0.000 1.263 350 S CB -0.299 62.893 63.200 -0.013 0.000 1.194 350 S HN 0.231 nan 8.310 nan 0.000 0.419 351 P HA 0.656 nan 4.420 nan 0.000 0.274 351 P C 0.453 177.718 177.300 -0.058 0.000 1.260 351 P CA 0.210 63.282 63.100 -0.048 0.000 0.793 351 P CB 0.703 32.348 31.700 -0.091 0.000 1.048 352 G N -0.958 107.797 108.800 -0.076 0.000 2.362 352 G HA2 0.116 4.075 3.960 -0.002 0.000 0.288 352 G HA3 0.116 4.075 3.960 -0.002 0.000 0.288 352 G C -1.734 173.106 174.900 -0.101 0.000 1.305 352 G CA -0.790 44.263 45.100 -0.077 0.000 0.910 352 G HN 0.676 nan 8.290 nan 0.000 0.518 353 K N 0.219 120.571 120.400 -0.081 0.000 2.211 353 K HA 0.623 4.942 4.320 -0.002 0.000 0.275 353 K C 0.091 176.667 176.600 -0.041 0.000 1.024 353 K CA -0.687 55.547 56.287 -0.088 0.000 0.887 353 K CB 0.574 33.037 32.500 -0.061 0.000 1.084 353 K HN 0.380 nan 8.250 nan 0.000 0.463 354 I N 4.483 125.031 120.570 -0.037 0.000 2.396 354 I HA -0.012 4.157 4.170 -0.002 0.000 0.289 354 I C 1.500 177.649 176.117 0.053 0.000 1.056 354 I CA -0.090 61.224 61.300 0.024 0.000 1.365 354 I CB 1.407 39.428 38.000 0.035 0.000 1.407 354 I HN 0.826 nan 8.210 nan 0.000 0.509 355 T N 2.669 117.264 114.554 0.068 0.000 3.040 355 T HA 0.147 4.496 4.350 -0.002 0.000 0.252 355 T C 0.777 175.536 174.700 0.099 0.000 1.064 355 T CA -0.037 62.106 62.100 0.071 0.000 1.110 355 T CB 0.266 69.162 68.868 0.048 0.000 0.921 355 T HN 0.557 nan 8.240 nan 0.000 0.480 356 R N -0.327 120.245 120.500 0.120 0.000 2.604 356 R HA 0.634 4.973 4.340 -0.002 0.000 0.281 356 R C -2.313 174.123 176.300 0.227 0.000 1.020 356 R CA -1.066 55.118 56.100 0.139 0.000 0.899 356 R CB 1.794 32.139 30.300 0.076 0.000 1.205 356 R HN 0.292 nan 8.270 nan 0.000 0.450 357 F N 2.995 122.991 119.950 0.077 0.000 2.581 357 F HA 0.465 4.991 4.527 -0.002 0.000 0.311 357 F C -1.629 174.235 175.800 0.107 0.000 1.113 357 F CA -0.586 57.459 58.000 0.074 0.000 0.935 357 F CB 1.876 40.929 39.000 0.088 0.000 1.232 357 F HN 0.739 nan 8.300 nan 0.000 0.445 358 H N 3.919 122.280 119.070 -1.182 0.000 3.017 358 H HA 0.699 5.254 4.556 -0.002 0.000 0.340 358 H C -1.476 173.115 175.328 -1.229 0.000 1.014 358 H CA -0.280 55.164 56.048 -1.006 0.000 1.341 358 H CB 1.703 31.191 29.762 -0.458 0.000 1.739 358 H HN 0.911 nan 8.280 nan 0.000 0.506 359 A N 5.991 127.919 122.820 -1.487 0.000 2.310 359 A HA 0.525 4.844 4.320 -0.002 0.000 0.299 359 A C -2.357 174.758 177.584 -0.780 0.000 1.147 359 A CA -1.476 49.879 52.037 -1.135 0.000 0.818 359 A CB 0.075 18.596 19.000 -0.798 0.000 1.096 359 A HN 0.611 nan 8.150 nan 0.000 0.495 360 P HA 0.452 nan 4.420 nan 0.000 0.274 360 P C 0.171 177.380 177.300 -0.151 0.000 1.246 360 P CA 0.146 63.095 63.100 -0.250 0.000 0.795 360 P CB 1.316 32.918 31.700 -0.163 0.000 1.006 361 G N -1.715 107.052 108.800 -0.055 0.000 3.022 361 G HA2 0.729 4.688 3.960 -0.002 0.000 0.284 361 G HA3 0.729 4.688 3.960 -0.002 0.000 0.284 361 G C -0.513 174.419 174.900 0.054 0.000 1.375 361 G CA -0.498 44.606 45.100 0.007 0.000 0.902 361 G HN 0.825 nan 8.290 nan 0.000 0.538 362 G N -1.883 106.969 108.800 0.087 0.000 2.434 362 G HA2 0.376 4.335 3.960 -0.002 0.000 0.671 362 G HA3 0.376 4.335 3.960 -0.002 0.000 0.671 362 G C -0.834 174.199 174.900 0.221 0.000 1.280 362 G CA -0.381 44.797 45.100 0.131 0.000 0.975 362 G HN 1.411 nan 8.290 nan 0.000 0.510 363 F N 2.279 122.262 119.950 0.054 0.000 2.541 363 F HA 0.472 4.998 4.527 -0.002 0.000 0.378 363 F C 1.609 177.469 175.800 0.100 0.000 1.068 363 F CA 0.674 58.717 58.000 0.071 0.000 1.199 363 F CB 0.509 39.548 39.000 0.066 0.000 1.091 363 F HN 2.194 nan 8.300 nan 0.000 0.555 364 G N 3.871 112.747 108.800 0.127 0.000 2.159 364 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.256 364 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.256 364 G C -0.483 174.477 174.900 0.100 0.000 0.977 364 G CA 0.149 45.259 45.100 0.017 0.000 0.652 364 G HN 0.753 nan 8.290 nan 0.000 0.531 365 V N 0.900 120.889 119.914 0.125 0.000 2.394 365 V HA 0.694 4.813 4.120 -0.002 0.000 0.282 365 V C 0.544 176.725 176.094 0.144 0.000 1.031 365 V CA -0.520 61.856 62.300 0.126 0.000 0.881 365 V CB 1.623 33.512 31.823 0.110 0.000 0.982 365 V HN 0.469 nan 8.190 nan 0.000 0.451 366 R N 5.184 125.780 120.500 0.160 0.000 2.476 366 R HA 0.322 4.661 4.340 -0.002 0.000 0.305 366 R C -1.493 174.954 176.300 0.245 0.000 0.965 366 R CA -0.580 55.619 56.100 0.164 0.000 0.867 366 R CB 1.412 31.772 30.300 0.100 0.000 1.176 366 R HN 0.849 nan 8.270 nan 0.000 0.447 367 W N 6.534 127.860 121.300 0.044 0.000 2.361 367 W HA 0.337 4.996 4.660 -0.003 0.000 0.314 367 W C -1.256 175.296 176.519 0.055 0.000 1.041 367 W CA -0.611 56.768 57.345 0.056 0.000 1.241 367 W CB 1.678 31.180 29.460 0.069 0.000 1.279 367 W HN 0.525 nan 8.180 nan 0.000 0.436 368 E N 4.817 124.682 120.200 -0.558 0.000 2.121 368 E HA 0.274 4.623 4.350 -0.002 0.000 0.255 368 E C -1.043 175.067 176.600 -0.816 0.000 0.906 368 E CA -0.137 55.959 56.400 -0.507 0.000 0.745 368 E CB 1.779 31.318 29.700 -0.267 0.000 1.155 368 E HN 0.329 nan 8.360 nan 0.000 0.424 369 S N 1.442 116.700 115.700 -0.736 0.000 2.558 369 S HA 0.142 4.611 4.470 -0.002 0.000 0.277 369 S C 0.266 174.737 174.600 -0.215 0.000 1.143 369 S CA -0.660 57.213 58.200 -0.545 0.000 0.865 369 S CB 0.534 63.219 63.200 -0.858 0.000 1.102 369 S HN 0.609 nan 8.310 nan 0.000 0.454 370 H N 3.442 122.371 119.070 -0.236 0.000 2.548 370 H HA 0.269 4.824 4.556 -0.002 0.000 0.265 370 H C 1.037 176.191 175.328 -0.290 0.000 0.969 370 H CA 0.235 56.164 56.048 -0.199 0.000 1.155 370 H CB -0.668 28.964 29.762 -0.216 0.000 1.394 370 H HN 0.663 nan 8.280 nan 0.000 0.570 371 I N -0.256 119.853 120.570 -0.767 0.000 2.720 371 I HA 0.372 4.541 4.170 -0.002 0.000 0.287 371 I C -0.679 175.103 176.117 -0.559 0.000 1.090 371 I CA -0.972 59.835 61.300 -0.821 0.000 1.384 371 I CB 0.711 38.300 38.000 -0.685 0.000 1.420 371 I HN 0.050 nan 8.210 nan 0.000 0.575 372 Y N 2.704 122.752 120.300 -0.420 0.000 2.638 372 Y HA 0.737 5.287 4.550 -0.001 0.000 0.335 372 Y C -0.493 175.427 175.900 0.033 0.000 1.155 372 Y CA -1.527 56.465 58.100 -0.179 0.000 1.046 372 Y CB 0.507 38.950 38.460 -0.029 0.000 1.303 372 Y HN 0.838 nan 8.280 nan 0.000 0.460 373 A N 1.280 124.337 122.820 0.395 0.000 2.548 373 A HA 0.431 4.750 4.320 -0.002 0.000 0.247 373 A C 1.412 179.177 177.584 0.301 0.000 1.067 373 A CA 1.093 53.317 52.037 0.310 0.000 0.757 373 A CB -1.346 17.832 19.000 0.296 0.000 0.996 373 A HN 2.285 nan 8.150 nan 0.000 0.504 374 G N 0.764 109.663 108.800 0.165 0.000 2.195 374 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.246 374 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.246 374 G C 0.130 175.061 174.900 0.051 0.000 0.984 374 G CA 0.433 45.616 45.100 0.138 0.000 0.633 374 G HN 1.589 nan 8.290 nan 0.000 0.525 375 Y N 2.672 122.789 120.300 -0.305 0.000 2.359 375 Y HA 0.547 5.097 4.550 -0.001 0.000 0.330 375 Y C 0.495 176.253 175.900 -0.238 0.000 1.143 375 Y CA 0.545 58.325 58.100 -0.533 0.000 1.318 375 Y CB 0.990 38.763 38.460 -1.145 0.000 1.234 375 Y HN 0.068 nan 8.280 nan 0.000 0.522 376 T N 6.714 120.732 114.554 -0.892 0.000 2.744 376 T HA 0.302 4.651 4.350 -0.002 0.000 0.291 376 T C -0.645 173.484 174.700 -0.951 0.000 0.957 376 T CA -0.605 61.094 62.100 -0.667 0.000 1.002 376 T CB 0.437 69.101 68.868 -0.341 0.000 0.919 376 T HN 0.470 nan 8.240 nan 0.000 0.468 377 V N 7.908 127.534 119.914 -0.480 0.000 2.421 377 V HA 0.179 4.298 4.120 -0.002 0.000 0.271 377 V C -1.869 174.170 176.094 -0.092 0.000 1.031 377 V CA -1.503 60.699 62.300 -0.164 0.000 1.032 377 V CB -0.011 31.817 31.823 0.009 0.000 1.009 377 V HN 0.698 nan 8.190 nan 0.000 0.477 378 P HA 0.256 nan 4.420 nan 0.000 0.274 378 P C -2.011 175.218 177.300 -0.119 0.000 1.237 378 P CA -1.775 61.333 63.100 0.013 0.000 0.793 378 P CB 0.239 32.111 31.700 0.288 0.000 0.977 379 P HA -0.029 nan 4.420 nan 0.000 0.241 379 P C 0.451 177.424 177.300 -0.546 0.000 1.191 379 P CA 1.123 63.925 63.100 -0.496 0.000 0.771 379 P CB -0.060 31.270 31.700 -0.615 0.000 0.929 380 Y N -1.541 118.540 120.300 -0.365 0.000 2.511 380 Y HA 0.114 4.663 4.550 -0.002 0.000 0.279 380 Y C 0.950 176.459 175.900 -0.652 0.000 1.157 380 Y CA 0.020 57.741 58.100 -0.632 0.000 1.300 380 Y CB -0.224 37.654 38.460 -0.970 0.000 1.052 380 Y HN -0.075 nan 8.280 nan 0.000 0.529 381 Y N -1.482 118.952 120.300 0.224 0.000 2.698 381 Y HA 0.324 4.875 4.550 0.001 0.000 0.332 381 Y C -0.088 175.884 175.900 0.121 0.000 1.119 381 Y CA -2.166 56.060 58.100 0.211 0.000 1.109 381 Y CB 0.311 38.927 38.460 0.260 0.000 1.308 381 Y HN -0.342 nan 8.280 nan 0.000 0.499 382 D N 0.086 120.648 120.400 0.271 0.000 2.443 382 D HA -0.008 4.631 4.640 -0.002 0.000 0.234 382 D C 1.061 177.450 176.300 0.148 0.000 1.172 382 D CA 0.822 54.911 54.000 0.148 0.000 0.878 382 D CB 0.880 41.742 40.800 0.103 0.000 1.204 382 D HN 0.572 nan 8.370 nan 0.000 0.453 383 S N 2.440 118.203 115.700 0.105 0.000 2.489 383 S HA -0.098 4.371 4.470 -0.002 0.000 0.228 383 S C 1.132 175.798 174.600 0.110 0.000 0.995 383 S CA 0.004 58.264 58.200 0.101 0.000 0.934 383 S CB -0.133 63.116 63.200 0.082 0.000 0.771 383 S HN 0.568 nan 8.310 nan 0.000 0.522 384 M N 2.724 122.388 119.600 0.107 0.000 2.194 384 M HA 0.286 4.765 4.480 -0.002 0.000 0.347 384 M C 0.621 177.005 176.300 0.141 0.000 1.439 384 M CA -0.127 55.233 55.300 0.100 0.000 1.131 384 M CB 0.498 33.140 32.600 0.070 0.000 1.733 384 M HN 0.490 nan 8.290 nan 0.000 0.467 385 I N 1.423 122.067 120.570 0.124 0.000 4.035 385 I HA 0.560 4.729 4.170 -0.002 0.000 0.321 385 I C 0.601 176.717 176.117 -0.003 0.000 1.289 385 I CA -0.195 61.178 61.300 0.122 0.000 1.236 385 I CB 0.377 38.421 38.000 0.074 0.000 1.076 385 I HN 0.634 nan 8.210 nan 0.000 0.418 386 G N 1.129 109.907 108.800 -0.037 0.000 2.506 386 G HA2 0.534 4.493 3.960 -0.002 0.000 0.292 386 G HA3 0.534 4.493 3.960 -0.002 0.000 0.292 386 G C -1.938 172.829 174.900 -0.221 0.000 1.425 386 G CA -0.887 44.035 45.100 -0.296 0.000 0.788 386 G HN 0.067 nan 8.290 nan 0.000 0.490 387 K N -0.102 120.060 120.400 -0.397 0.000 2.507 387 K HA 0.537 4.856 4.320 -0.002 0.000 0.251 387 K C -1.595 174.971 176.600 -0.057 0.000 0.943 387 K CA -0.817 55.381 56.287 -0.149 0.000 0.794 387 K CB 2.875 35.297 32.500 -0.131 0.000 1.188 387 K HN 0.325 nan 8.250 nan 0.000 0.428 388 L N 4.418 125.757 121.223 0.193 0.000 2.287 388 L HA 0.524 4.863 4.340 -0.002 0.000 0.287 388 L C -1.424 175.550 176.870 0.174 0.000 1.022 388 L CA -0.463 54.578 54.840 0.336 0.000 0.814 388 L CB 0.788 43.090 42.059 0.404 0.000 1.217 388 L HN 0.548 nan 8.230 nan 0.000 0.420 389 I N 4.955 125.617 120.570 0.154 0.000 2.436 389 I HA 0.439 4.608 4.170 -0.002 0.000 0.289 389 I C -0.807 175.387 176.117 0.128 0.000 1.010 389 I CA -0.056 61.308 61.300 0.108 0.000 1.098 389 I CB 1.708 39.743 38.000 0.058 0.000 1.266 389 I HN 0.516 nan 8.210 nan 0.000 0.434 390 C N 5.257 124.633 119.300 0.127 0.000 2.408 390 C HA 0.536 4.994 4.460 -0.002 0.000 0.321 390 C C -0.611 174.465 174.990 0.143 0.000 1.245 390 C CA -0.844 58.248 59.018 0.123 0.000 1.523 390 C CB 1.000 28.797 27.740 0.095 0.000 2.178 390 C HN 0.682 nan 8.230 nan 0.000 0.488 391 Y N 1.670 121.964 120.300 -0.009 0.000 2.409 391 Y HA 0.771 5.319 4.550 -0.002 0.000 0.339 391 Y C 0.156 176.002 175.900 -0.089 0.000 1.033 391 Y CA 0.069 58.151 58.100 -0.030 0.000 1.094 391 Y CB 1.488 39.920 38.460 -0.047 0.000 1.210 391 Y HN 0.824 nan 8.280 nan 0.000 0.456 392 G N 3.338 111.609 108.800 -0.882 0.000 2.694 392 G HA2 0.235 4.194 3.960 -0.002 0.000 0.290 392 G HA3 0.235 4.194 3.960 -0.002 0.000 0.290 392 G C -0.437 173.933 174.900 -0.883 0.000 1.386 392 G CA -0.632 44.033 45.100 -0.726 0.000 0.872 392 G HN 0.649 nan 8.290 nan 0.000 0.475 393 E N -0.672 119.262 120.200 -0.444 0.000 2.338 393 E HA -0.070 4.279 4.350 -0.002 0.000 0.197 393 E C 0.394 176.886 176.600 -0.179 0.000 1.007 393 E CA 1.026 57.280 56.400 -0.243 0.000 0.849 393 E CB -0.219 29.428 29.700 -0.088 0.000 0.774 393 E HN 0.521 nan 8.360 nan 0.000 0.506 394 N N -0.975 117.606 118.700 -0.198 0.000 2.853 394 N HA 0.157 4.896 4.740 -0.002 0.000 0.258 394 N C 0.224 175.603 175.510 -0.219 0.000 1.444 394 N CA -0.809 52.147 53.050 -0.157 0.000 0.837 394 N CB 1.057 39.466 38.487 -0.130 0.000 1.489 394 N HN -0.167 nan 8.380 nan 0.000 0.529 395 R N -0.589 119.694 120.500 -0.362 0.000 2.091 395 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 395 R C 0.169 176.264 176.300 -0.342 0.000 1.136 395 R CA 1.928 57.641 56.100 -0.646 0.000 0.959 395 R CB -0.414 29.319 30.300 -0.944 0.000 0.856 395 R HN 0.626 nan 8.270 nan 0.000 0.437 396 D N -0.247 120.003 120.400 -0.249 0.000 2.117 396 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 396 D C 1.911 178.143 176.300 -0.114 0.000 0.987 396 D CA 1.239 55.142 54.000 -0.161 0.000 0.829 396 D CB -0.143 40.581 40.800 -0.127 0.000 0.961 396 D HN 0.100 nan 8.370 nan 0.000 0.460 397 V N 1.300 121.139 119.914 -0.125 0.000 2.358 397 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 397 V C 2.513 178.549 176.094 -0.097 0.000 1.047 397 V CA 1.680 63.917 62.300 -0.106 0.000 1.035 397 V CB -0.800 30.943 31.823 -0.133 0.000 0.658 397 V HN 0.178 nan 8.190 nan 0.000 0.452 398 A N 0.086 122.835 122.820 -0.118 0.000 1.883 398 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 398 A C 2.185 179.778 177.584 0.014 0.000 1.186 398 A CA 2.119 54.124 52.037 -0.052 0.000 0.624 398 A CB -0.576 18.423 19.000 -0.002 0.000 0.822 398 A HN 0.510 nan 8.150 nan 0.000 0.444 399 I N -0.388 120.186 120.570 0.007 0.000 2.226 399 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 399 I C 2.963 179.115 176.117 0.059 0.000 1.100 399 I CA 0.974 62.320 61.300 0.077 0.000 1.374 399 I CB -0.325 37.715 38.000 0.066 0.000 1.057 399 I HN 0.365 nan 8.210 nan 0.000 0.413 400 A N 0.848 123.678 122.820 0.017 0.000 1.902 400 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 400 A C 2.398 179.996 177.584 0.024 0.000 1.181 400 A CA 1.537 53.585 52.037 0.017 0.000 0.623 400 A CB -0.547 18.451 19.000 -0.002 0.000 0.818 400 A HN 0.306 nan 8.150 nan 0.000 0.443 401 R N -1.899 118.611 120.500 0.017 0.000 2.075 401 R HA -0.100 4.239 4.340 -0.002 0.000 0.232 401 R C 2.213 178.540 176.300 0.045 0.000 1.126 401 R CA 1.605 57.720 56.100 0.026 0.000 0.963 401 R CB -0.364 29.943 30.300 0.012 0.000 0.858 401 R HN 0.550 nan 8.270 nan 0.000 0.435 402 M N 1.460 121.095 119.600 0.058 0.000 2.080 402 M HA -0.177 4.302 4.480 -0.002 0.000 0.260 402 M C 1.631 177.966 176.300 0.057 0.000 1.068 402 M CA 1.814 57.157 55.300 0.072 0.000 1.109 402 M CB -0.043 32.614 32.600 0.095 0.000 1.342 402 M HN -0.103 nan 8.290 nan 0.000 0.405 403 K N -0.229 120.203 120.400 0.055 0.000 2.044 403 K HA -0.186 4.133 4.320 -0.002 0.000 0.210 403 K C 1.825 178.443 176.600 0.030 0.000 1.049 403 K CA 2.167 58.480 56.287 0.043 0.000 0.927 403 K CB -0.561 31.966 32.500 0.045 0.000 0.713 403 K HN 0.596 nan 8.250 nan 0.000 0.443 404 N N 0.372 119.089 118.700 0.029 0.000 2.120 404 N HA -0.153 4.585 4.740 -0.002 0.000 0.188 404 N C 1.914 177.432 175.510 0.013 0.000 1.024 404 N CA 0.826 53.889 53.050 0.021 0.000 0.852 404 N CB -0.132 38.370 38.487 0.025 0.000 1.003 404 N HN 0.188 nan 8.380 nan 0.000 0.424 405 A N 1.405 124.236 122.820 0.020 0.000 1.898 405 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 405 A C 2.162 179.736 177.584 -0.017 0.000 1.181 405 A CA 0.940 52.979 52.037 0.004 0.000 0.620 405 A CB -0.703 18.317 19.000 0.032 0.000 0.819 405 A HN 0.167 nan 8.150 nan 0.000 0.442 406 L N -0.622 120.606 121.223 0.008 0.000 2.079 406 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 406 L C 2.767 179.629 176.870 -0.013 0.000 1.081 406 L CA 1.140 55.982 54.840 0.004 0.000 0.752 406 L CB -0.407 41.667 42.059 0.025 0.000 0.896 406 L HN 0.413 nan 8.230 nan 0.000 0.433 407 Q N -0.202 119.593 119.800 -0.009 0.000 2.230 407 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 407 Q C 1.868 177.851 176.000 -0.028 0.000 0.963 407 Q CA 1.151 56.947 55.803 -0.013 0.000 0.866 407 Q CB 0.057 28.793 28.738 -0.004 0.000 0.931 407 Q HN 0.621 nan 8.270 nan 0.000 0.452 408 E N 0.105 120.283 120.200 -0.037 0.000 2.318 408 E HA -0.026 4.323 4.350 -0.002 0.000 0.193 408 E C 0.195 176.750 176.600 -0.074 0.000 0.998 408 E CA -0.298 56.080 56.400 -0.037 0.000 0.859 408 E CB 0.228 29.913 29.700 -0.024 0.000 0.812 408 E HN 0.029 nan 8.360 nan 0.000 0.492 409 L N 2.105 123.247 121.223 -0.136 0.000 2.534 409 L HA 0.100 4.439 4.340 -0.002 0.000 0.271 409 L C -0.607 176.179 176.870 -0.139 0.000 1.178 409 L CA 0.758 55.460 54.840 -0.230 0.000 0.907 409 L CB 0.169 42.096 42.059 -0.219 0.000 1.164 409 L HN -0.061 nan 8.230 nan 0.000 0.482 410 I N 7.055 127.519 120.570 -0.176 0.000 2.389 410 I HA 0.361 4.530 4.170 -0.002 0.000 0.288 410 I C -0.543 175.591 176.117 0.028 0.000 0.999 410 I CA -0.276 60.982 61.300 -0.071 0.000 1.129 410 I CB 1.232 39.192 38.000 -0.067 0.000 1.288 410 I HN 0.491 nan 8.210 nan 0.000 0.444 411 I N 5.378 126.014 120.570 0.110 0.000 2.583 411 I HA 0.279 4.448 4.170 -0.002 0.000 0.276 411 I C -1.102 175.088 176.117 0.121 0.000 1.089 411 I CA -0.522 60.904 61.300 0.210 0.000 1.103 411 I CB 0.991 39.128 38.000 0.229 0.000 1.209 411 I HN 0.415 nan 8.210 nan 0.000 0.484 412 D N 3.446 123.911 120.400 0.109 0.000 2.277 412 D HA 0.593 5.232 4.640 -0.002 0.000 0.250 412 D C 1.092 177.428 176.300 0.059 0.000 1.032 412 D CA 0.427 54.467 54.000 0.066 0.000 0.947 412 D CB 2.135 42.965 40.800 0.050 0.000 1.159 412 D HN 0.736 nan 8.370 nan 0.000 0.460 413 G N 0.147 108.968 108.800 0.035 0.000 2.254 413 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.225 413 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.225 413 G C 0.325 175.232 174.900 0.011 0.000 1.003 413 G CA 0.370 45.483 45.100 0.022 0.000 0.622 413 G HN 0.613 nan 8.290 nan 0.000 0.507 414 I N -2.327 118.254 120.570 0.020 0.000 2.934 414 I HA 0.789 4.958 4.170 -0.002 0.000 0.306 414 I C -0.316 175.811 176.117 0.016 0.000 1.110 414 I CA -1.595 59.711 61.300 0.011 0.000 1.019 414 I CB 1.758 39.766 38.000 0.013 0.000 1.227 414 I HN -0.094 nan 8.210 nan 0.000 0.434 415 K N 2.254 122.656 120.400 0.005 0.000 2.249 415 K HA 0.541 4.859 4.320 -0.002 0.000 0.280 415 K C -0.209 176.400 176.600 0.016 0.000 1.033 415 K CA -0.339 55.948 56.287 -0.000 0.000 0.946 415 K CB 1.449 33.935 32.500 -0.023 0.000 1.005 415 K HN 0.876 nan 8.250 nan 0.000 0.469 416 T N -1.771 112.796 114.554 0.023 0.000 2.838 416 T HA 0.201 4.550 4.350 -0.002 0.000 0.292 416 T C 0.259 174.981 174.700 0.038 0.000 1.113 416 T CA -1.050 61.078 62.100 0.046 0.000 1.008 416 T CB 0.986 69.900 68.868 0.077 0.000 1.259 416 T HN 0.590 nan 8.240 nan 0.000 0.520 417 N N 0.548 119.286 118.700 0.063 0.000 2.322 417 N HA 0.054 4.793 4.740 -0.002 0.000 0.216 417 N C 1.263 176.810 175.510 0.062 0.000 1.144 417 N CA -0.206 52.883 53.050 0.066 0.000 0.830 417 N CB -0.511 38.036 38.487 0.099 0.000 1.034 417 N HN 0.386 nan 8.380 nan 0.000 0.484 418 V N 0.712 120.662 119.914 0.060 0.000 2.343 418 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 418 V C 1.665 177.781 176.094 0.035 0.000 1.051 418 V CA 2.004 64.337 62.300 0.054 0.000 1.036 418 V CB -0.433 31.420 31.823 0.051 0.000 0.654 418 V HN 0.250 nan 8.190 nan 0.000 0.451 419 D N -0.214 120.201 120.400 0.026 0.000 2.117 419 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 419 D C 1.931 178.244 176.300 0.022 0.000 0.987 419 D CA 1.079 55.090 54.000 0.018 0.000 0.829 419 D CB -0.329 40.475 40.800 0.008 0.000 0.961 419 D HN 0.356 nan 8.370 nan 0.000 0.460 420 L N 0.973 122.216 121.223 0.032 0.000 2.017 420 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 420 L C 1.963 178.846 176.870 0.022 0.000 1.073 420 L CA 1.722 56.588 54.840 0.043 0.000 0.745 420 L CB -0.633 41.478 42.059 0.086 0.000 0.894 420 L HN -0.085 nan 8.230 nan 0.000 0.432 421 Q N -0.188 119.624 119.800 0.020 0.000 2.135 421 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 421 Q C 2.384 178.373 176.000 -0.018 0.000 0.981 421 Q CA 2.178 57.976 55.803 -0.008 0.000 0.856 421 Q CB -0.383 28.365 28.738 0.017 0.000 0.902 421 Q HN 0.631 nan 8.270 nan 0.000 0.425 422 I N 0.324 120.897 120.570 0.006 0.000 2.179 422 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 422 I C 2.554 178.678 176.117 0.012 0.000 1.088 422 I CA 1.121 62.428 61.300 0.012 0.000 1.357 422 I CB -0.249 37.761 38.000 0.017 0.000 1.051 422 I HN 0.148 nan 8.210 nan 0.000 0.409 423 R N 0.578 121.086 120.500 0.013 0.000 2.091 423 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 423 R C 2.301 178.611 176.300 0.017 0.000 1.136 423 R CA 1.551 57.665 56.100 0.023 0.000 0.959 423 R CB -0.413 29.903 30.300 0.027 0.000 0.856 423 R HN 0.388 nan 8.270 nan 0.000 0.437 424 I N 0.228 120.777 120.570 -0.035 0.000 2.252 424 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 424 I C 2.249 178.259 176.117 -0.178 0.000 1.102 424 I CA 0.912 62.139 61.300 -0.121 0.000 1.385 424 I CB -0.182 37.674 38.000 -0.240 0.000 1.064 424 I HN 0.120 nan 8.210 nan 0.000 0.414 425 M N 0.148 119.671 119.600 -0.129 0.000 2.279 425 M HA -0.156 4.323 4.480 -0.002 0.000 0.264 425 M C 1.482 177.886 176.300 0.174 0.000 1.062 425 M CA 1.507 56.829 55.300 0.037 0.000 1.099 425 M CB -1.259 31.374 32.600 0.056 0.000 1.394 425 M HN 0.290 nan 8.290 nan 0.000 0.426 426 N N 0.562 119.326 118.700 0.107 0.000 2.336 426 N HA -0.028 4.711 4.740 -0.002 0.000 0.189 426 N C 0.092 175.681 175.510 0.131 0.000 1.113 426 N CA 0.112 53.228 53.050 0.110 0.000 0.858 426 N CB 0.348 38.877 38.487 0.070 0.000 0.970 426 N HN 0.381 nan 8.380 nan 0.000 0.471 427 D N 1.776 122.283 120.400 0.177 0.000 2.348 427 D HA -0.029 4.610 4.640 -0.002 0.000 0.253 427 D C 1.178 177.599 176.300 0.202 0.000 1.161 427 D CA -0.030 54.091 54.000 0.202 0.000 0.876 427 D CB 1.359 42.314 40.800 0.258 0.000 1.160 427 D HN 0.319 nan 8.370 nan 0.000 0.459 428 E N 3.484 123.769 120.200 0.142 0.000 2.153 428 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 428 E C 0.766 177.409 176.600 0.072 0.000 0.988 428 E CA 0.681 57.138 56.400 0.095 0.000 0.811 428 E CB -0.008 29.732 29.700 0.067 0.000 0.746 428 E HN 0.380 nan 8.360 nan 0.000 0.466 429 N N 0.536 119.270 118.700 0.055 0.000 2.171 429 N HA -0.101 4.638 4.740 -0.002 0.000 0.184 429 N C 1.646 177.118 175.510 -0.063 0.000 1.021 429 N CA 1.012 54.018 53.050 -0.073 0.000 0.854 429 N CB -0.420 37.893 38.487 -0.289 0.000 0.994 429 N HN 0.240 nan 8.380 nan 0.000 0.426 430 F N 2.373 122.246 119.950 -0.129 0.000 2.134 430 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 430 F C 2.379 178.163 175.800 -0.026 0.000 1.097 430 F CA 1.418 59.377 58.000 -0.068 0.000 1.264 430 F CB -0.069 38.933 39.000 0.002 0.000 1.001 430 F HN 0.001 nan 8.300 nan 0.000 0.479 431 Q N -0.906 118.838 119.800 -0.092 0.000 2.170 431 Q HA -0.261 4.078 4.340 -0.002 0.000 0.203 431 Q C 2.227 178.107 176.000 -0.200 0.000 0.976 431 Q CA 1.525 57.211 55.803 -0.195 0.000 0.858 431 Q CB -0.565 28.165 28.738 -0.013 0.000 0.907 431 Q HN 0.605 nan 8.270 nan 0.000 0.433 432 H N -0.138 118.821 119.070 -0.185 0.000 2.357 432 H HA -0.010 4.545 4.556 -0.002 0.000 0.301 432 H C 0.676 175.883 175.328 -0.200 0.000 1.082 432 H CA 1.509 57.461 56.048 -0.160 0.000 1.342 432 H CB 0.230 29.926 29.762 -0.110 0.000 1.389 432 H HN 0.277 nan 8.280 nan 0.000 0.511 433 G N -1.939 106.735 108.800 -0.210 0.000 2.663 433 G HA2 0.069 4.028 3.960 -0.002 0.000 0.686 433 G HA3 0.069 4.028 3.960 -0.002 0.000 0.686 433 G C 0.631 175.492 174.900 -0.066 0.000 1.288 433 G CA 0.187 45.142 45.100 -0.242 0.000 0.836 433 G HN 1.015 nan 8.290 nan 0.000 0.584 434 G N -1.452 107.325 108.800 -0.038 0.000 2.143 434 G HA2 0.155 4.114 3.960 -0.002 0.000 0.248 434 G HA3 0.155 4.114 3.960 -0.002 0.000 0.248 434 G C 1.021 175.944 174.900 0.038 0.000 0.991 434 G CA 1.534 46.653 45.100 0.031 0.000 0.689 434 G HN 2.814 nan 8.290 nan 0.000 0.522 435 T N -0.576 113.977 114.554 -0.003 0.000 2.926 435 T HA 0.463 4.812 4.350 -0.002 0.000 0.307 435 T C 0.759 175.495 174.700 0.061 0.000 1.059 435 T CA 0.276 62.349 62.100 -0.044 0.000 1.122 435 T CB 1.351 70.084 68.868 -0.226 0.000 0.972 435 T HN 0.942 nan 8.240 nan 0.000 0.545 436 N N 1.698 120.453 118.700 0.092 0.000 2.476 436 N HA 0.258 4.997 4.740 -0.002 0.000 0.287 436 N C 1.246 176.789 175.510 0.056 0.000 1.262 436 N CA -0.912 52.185 53.050 0.079 0.000 0.980 436 N CB 0.079 38.607 38.487 0.069 0.000 1.163 436 N HN 0.799 nan 8.380 nan 0.000 0.592 437 I N -4.072 116.445 120.570 -0.087 0.000 3.083 437 I HA -0.012 4.157 4.170 -0.002 0.000 0.273 437 I C 0.478 176.465 176.117 -0.216 0.000 1.297 437 I CA 1.004 62.206 61.300 -0.163 0.000 1.452 437 I CB -0.432 37.440 38.000 -0.213 0.000 1.078 437 I HN 0.395 nan 8.210 nan 0.000 0.484 438 H N -0.905 118.215 119.070 0.083 0.000 2.622 438 H HA 0.067 4.622 4.556 -0.002 0.000 0.269 438 H C 1.484 176.847 175.328 0.057 0.000 0.977 438 H CA 0.339 56.415 56.048 0.048 0.000 1.179 438 H CB -0.137 29.656 29.762 0.052 0.000 1.458 438 H HN 0.439 nan 8.280 nan 0.000 0.531 439 Y N 1.610 121.965 120.300 0.092 0.000 2.145 439 Y HA -0.203 4.347 4.550 -0.001 0.000 0.286 439 Y C 2.343 178.268 175.900 0.043 0.000 1.145 439 Y CA 1.015 59.160 58.100 0.075 0.000 1.148 439 Y CB -0.299 38.208 38.460 0.077 0.000 0.981 439 Y HN 0.097 nan 8.280 nan 0.000 0.507 440 L N 0.775 121.987 121.223 -0.018 0.000 2.046 440 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 440 L C 2.058 178.822 176.870 -0.176 0.000 1.077 440 L CA 2.062 56.834 54.840 -0.113 0.000 0.747 440 L CB -0.881 41.159 42.059 -0.031 0.000 0.896 440 L HN 0.297 nan 8.230 nan 0.000 0.432 441 E N -0.793 119.331 120.200 -0.127 0.000 2.110 441 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 441 E C 2.081 178.605 176.600 -0.127 0.000 0.988 441 E CA 1.130 57.458 56.400 -0.121 0.000 0.804 441 E CB -0.004 29.646 29.700 -0.082 0.000 0.745 441 E HN 0.270 nan 8.360 nan 0.000 0.458 442 K N 1.105 121.412 120.400 -0.154 0.000 2.026 442 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 442 K C 1.891 178.352 176.600 -0.232 0.000 1.048 442 K CA 1.174 57.357 56.287 -0.173 0.000 0.929 442 K CB -0.146 32.256 32.500 -0.165 0.000 0.713 442 K HN -0.054 nan 8.250 nan 0.000 0.439 443 K N 0.518 120.681 120.400 -0.396 0.000 2.026 443 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 443 K C 1.942 178.456 176.600 -0.142 0.000 1.048 443 K CA 1.322 57.417 56.287 -0.320 0.000 0.929 443 K CB -0.174 32.074 32.500 -0.420 0.000 0.713 443 K HN 0.045 nan 8.250 nan 0.000 0.439 444 L N 0.229 121.384 121.223 -0.115 0.000 2.131 444 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 444 L C 2.540 179.399 176.870 -0.019 0.000 1.092 444 L CA 1.206 56.027 54.840 -0.032 0.000 0.759 444 L CB -0.651 41.395 42.059 -0.023 0.000 0.903 444 L HN 0.436 nan 8.230 nan 0.000 0.435 445 G N 0.287 109.058 108.800 -0.049 0.000 2.422 445 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.218 445 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.218 445 G C 0.980 175.865 174.900 -0.025 0.000 1.146 445 G CA 0.206 45.286 45.100 -0.033 0.000 0.769 445 G HN 0.108 nan 8.290 nan 0.000 0.547 446 L N -0.705 120.495 121.223 -0.038 0.000 2.456 446 L HA 0.589 4.928 4.340 -0.002 0.000 0.246 446 L C 0.731 177.595 176.870 -0.010 0.000 1.238 446 L CA 0.388 55.213 54.840 -0.025 0.000 0.826 446 L CB 0.200 42.240 42.059 -0.032 0.000 1.150 446 L HN 0.490 nan 8.230 nan 0.000 0.514 447 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 447 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 447 Q CA 0.000 nan 55.803 nan 0.000 1.022 447 Q CB 0.000 nan 28.738 nan 0.000 1.108 447 Q HN 0.000 nan 8.270 nan 0.000 0.481