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 2v59_1_B 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 EKKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.632 122.860 121.223 0.008 0.000 2.455 2 L HA 0.048 4.330 4.340 -0.097 0.000 0.272 2 L C 1.152 178.033 176.870 0.019 0.000 1.174 2 L CA 0.187 55.037 54.840 0.015 0.000 0.869 2 L CB 0.007 42.077 42.059 0.018 0.000 1.130 2 L HN 0.767 nan 8.230 nan 0.000 0.474 3 D N 2.157 122.571 120.400 0.023 0.000 2.123 3 D HA -0.072 4.510 4.640 -0.097 0.000 0.200 3 D C 0.508 176.825 176.300 0.028 0.000 0.976 3 D CA 1.278 55.292 54.000 0.022 0.000 0.831 3 D CB 0.429 41.242 40.800 0.021 0.000 0.974 3 D HN 0.479 nan 8.370 nan 0.000 0.469 4 K N -0.254 120.170 120.400 0.039 0.000 2.550 4 K HA 0.372 4.634 4.320 -0.097 0.000 0.252 4 K C -1.651 174.983 176.600 0.056 0.000 0.943 4 K CA -0.829 55.485 56.287 0.045 0.000 0.806 4 K CB 1.345 33.874 32.500 0.049 0.000 1.289 4 K HN 0.184 nan 8.250 nan 0.000 0.435 5 I N 0.430 121.028 120.570 0.046 0.000 2.689 5 I HA 0.532 4.644 4.170 -0.097 0.000 0.299 5 I C -1.138 174.998 176.117 0.033 0.000 1.059 5 I CA -1.027 60.300 61.300 0.044 0.000 1.055 5 I CB 2.178 40.203 38.000 0.042 0.000 1.243 5 I HN 0.191 nan 8.210 nan 0.000 0.425 6 V N 6.230 126.154 119.914 0.016 0.000 2.461 6 V HA 0.328 4.390 4.120 -0.097 0.000 0.275 6 V C 0.322 176.432 176.094 0.028 0.000 1.047 6 V CA -0.255 62.051 62.300 0.009 0.000 0.955 6 V CB 1.207 33.008 31.823 -0.036 0.000 0.988 6 V HN 0.517 nan 8.190 nan 0.000 0.471 7 I N 4.821 125.410 120.570 0.031 0.000 2.282 7 I HA 0.333 4.445 4.170 -0.097 0.000 0.290 7 I C 0.881 176.998 176.117 0.000 0.000 1.090 7 I CA -0.126 61.171 61.300 -0.004 0.000 1.231 7 I CB 1.046 39.022 38.000 -0.040 0.000 1.434 7 I HN 0.669 nan 8.210 nan 0.000 0.487 8 A N 6.155 128.983 122.820 0.014 0.000 3.118 8 A HA 0.350 4.612 4.320 -0.097 0.000 0.256 8 A C 0.138 177.673 177.584 -0.082 0.000 1.667 8 A CA 0.034 52.078 52.037 0.013 0.000 1.338 8 A CB -0.559 18.498 19.000 0.095 0.000 1.127 8 A HN 0.782 nan 8.150 nan 0.000 0.634 9 N N 0.022 118.617 118.700 -0.176 0.000 3.441 9 N HA 0.397 5.079 4.740 -0.097 0.000 0.313 9 N C -0.870 174.330 175.510 -0.516 0.000 1.526 9 N CA -0.344 52.470 53.050 -0.394 0.000 0.871 9 N CB 1.178 39.476 38.487 -0.315 0.000 1.779 9 N HN 0.650 nan 8.380 nan 0.000 0.529 10 R N -0.940 119.190 120.500 -0.617 0.000 2.929 10 R HA 0.739 5.020 4.340 -0.097 0.000 0.259 10 R C 0.588 176.553 176.300 -0.560 0.000 1.141 10 R CA -0.070 55.680 56.100 -0.584 0.000 0.991 10 R CB -0.068 29.728 30.300 -0.841 0.000 1.287 10 R HN 0.683 nan 8.270 nan 0.000 0.450 11 G N 0.814 109.243 108.800 -0.619 0.000 2.564 11 G HA2 -0.457 3.445 3.960 -0.097 0.000 0.273 11 G HA3 -0.457 3.445 3.960 -0.097 0.000 0.273 11 G C 0.653 175.125 174.900 -0.714 0.000 1.242 11 G CA 1.040 45.539 45.100 -1.001 0.000 0.951 11 G HN 0.999 nan 8.290 nan 0.000 0.564 12 E N -0.406 119.614 120.200 -0.299 0.000 2.106 12 E HA 0.061 4.352 4.350 -0.097 0.000 0.192 12 E C 2.460 178.967 176.600 -0.155 0.000 0.984 12 E CA 1.993 58.363 56.400 -0.051 0.000 0.806 12 E CB -0.115 29.606 29.700 0.036 0.000 0.750 12 E HN 0.747 nan 8.360 nan 0.000 0.458 13 I N 0.935 121.366 120.570 -0.230 0.000 2.286 13 I HA 0.002 4.114 4.170 -0.097 0.000 0.245 13 I C 2.245 178.134 176.117 -0.379 0.000 1.104 13 I CA 1.250 62.385 61.300 -0.275 0.000 1.397 13 I CB -0.669 37.008 38.000 -0.539 0.000 1.072 13 I HN 0.217 nan 8.210 nan 0.000 0.417 14 A N 0.179 122.686 122.820 -0.522 0.000 1.908 14 A HA -0.221 4.041 4.320 -0.097 0.000 0.218 14 A C 2.242 179.494 177.584 -0.553 0.000 1.181 14 A CA 2.021 53.632 52.037 -0.710 0.000 0.627 14 A CB -1.153 17.077 19.000 -1.283 0.000 0.818 14 A HN 0.491 nan 8.150 nan 0.000 0.445 15 L N -0.361 120.635 121.223 -0.379 0.000 2.046 15 L HA -0.110 4.172 4.340 -0.097 0.000 0.208 15 L C 2.402 179.210 176.870 -0.104 0.000 1.077 15 L CA 2.422 57.183 54.840 -0.132 0.000 0.747 15 L CB -0.670 41.357 42.059 -0.053 0.000 0.896 15 L HN 0.428 nan 8.230 nan 0.000 0.432 16 R N 0.068 120.495 120.500 -0.121 0.000 2.083 16 R HA -0.149 4.133 4.340 -0.097 0.000 0.237 16 R C 2.153 178.394 176.300 -0.099 0.000 1.137 16 R CA 2.246 58.306 56.100 -0.067 0.000 0.951 16 R CB -0.783 29.516 30.300 -0.002 0.000 0.851 16 R HN 0.512 nan 8.270 nan 0.000 0.434 17 I N 0.213 120.664 120.570 -0.198 0.000 2.252 17 I HA -0.234 3.878 4.170 -0.097 0.000 0.245 17 I C 2.329 178.372 176.117 -0.123 0.000 1.102 17 I CA 1.079 62.238 61.300 -0.234 0.000 1.385 17 I CB -0.345 37.394 38.000 -0.435 0.000 1.064 17 I HN 0.220 nan 8.210 nan 0.000 0.414 18 L N 0.931 122.096 121.223 -0.096 0.000 2.012 18 L HA -0.250 4.032 4.340 -0.097 0.000 0.210 18 L C 2.808 179.672 176.870 -0.010 0.000 1.073 18 L CA 1.744 56.572 54.840 -0.020 0.000 0.748 18 L CB -0.309 41.775 42.059 0.042 0.000 0.891 18 L HN 0.079 nan 8.230 nan 0.000 0.431 19 R N -0.478 120.014 120.500 -0.014 0.000 2.091 19 R HA -0.158 4.124 4.340 -0.097 0.000 0.238 19 R C 2.306 178.605 176.300 -0.001 0.000 1.136 19 R CA 1.354 57.453 56.100 -0.001 0.000 0.959 19 R CB -0.588 29.713 30.300 0.003 0.000 0.856 19 R HN 0.576 nan 8.270 nan 0.000 0.437 20 A N 0.310 123.123 122.820 -0.010 0.000 1.930 20 A HA -0.162 4.100 4.320 -0.097 0.000 0.217 20 A C 2.349 179.933 177.584 0.001 0.000 1.175 20 A CA 1.301 53.336 52.037 -0.003 0.000 0.627 20 A CB -0.683 18.312 19.000 -0.008 0.000 0.815 20 A HN 0.444 nan 8.150 nan 0.000 0.443 21 C N -0.429 118.869 119.300 -0.003 0.000 2.432 21 C HA -0.073 4.329 4.460 -0.097 0.000 0.277 21 C C 2.709 177.704 174.990 0.008 0.000 1.249 21 C CA 1.249 60.270 59.018 0.005 0.000 1.725 21 C CB -0.948 26.796 27.740 0.005 0.000 2.028 21 C HN 0.595 nan 8.230 nan 0.000 0.477 22 K N 0.709 121.113 120.400 0.007 0.000 2.097 22 K HA -0.165 4.097 4.320 -0.097 0.000 0.206 22 K C 1.838 178.443 176.600 0.009 0.000 1.049 22 K CA 1.349 57.641 56.287 0.009 0.000 0.933 22 K CB -0.301 32.205 32.500 0.009 0.000 0.717 22 K HN 0.621 nan 8.250 nan 0.000 0.442 23 E N 0.691 120.896 120.200 0.009 0.000 2.153 23 E HA -0.136 4.156 4.350 -0.097 0.000 0.194 23 E C 1.735 178.340 176.600 0.008 0.000 0.988 23 E CA 0.827 57.232 56.400 0.009 0.000 0.811 23 E CB 0.024 29.730 29.700 0.010 0.000 0.746 23 E HN 0.254 nan 8.360 nan 0.000 0.466 24 L N -0.772 120.456 121.223 0.008 0.000 2.567 24 L HA 0.177 4.459 4.340 -0.097 0.000 0.225 24 L C 1.225 178.099 176.870 0.008 0.000 1.119 24 L CA 0.253 55.097 54.840 0.008 0.000 0.871 24 L CB 0.297 42.361 42.059 0.008 0.000 1.036 24 L HN 0.257 nan 8.230 nan 0.000 0.459 25 G N 1.248 110.053 108.800 0.009 0.000 2.147 25 G HA2 -0.274 3.628 3.960 -0.097 0.000 0.244 25 G HA3 -0.274 3.628 3.960 -0.097 0.000 0.244 25 G C 0.135 175.041 174.900 0.010 0.000 1.005 25 G CA -0.183 44.922 45.100 0.009 0.000 0.713 25 G HN 0.293 nan 8.290 nan 0.000 0.515 26 I N 0.632 121.209 120.570 0.012 0.000 2.342 26 I HA 0.260 4.372 4.170 -0.097 0.000 0.291 26 I C 0.875 177.002 176.117 0.017 0.000 1.010 26 I CA -0.594 60.715 61.300 0.015 0.000 1.308 26 I CB 0.986 38.996 38.000 0.017 0.000 1.400 26 I HN -0.007 nan 8.210 nan 0.000 0.488 27 K N 4.193 124.605 120.400 0.019 0.000 2.355 27 K HA 0.243 4.505 4.320 -0.097 0.000 0.270 27 K C 0.083 176.697 176.600 0.024 0.000 1.003 27 K CA -0.188 56.111 56.287 0.020 0.000 0.957 27 K CB 0.569 33.082 32.500 0.021 0.000 0.939 27 K HN 0.671 nan 8.250 nan 0.000 0.482 28 T N -1.746 112.822 114.554 0.023 0.000 2.823 28 T HA 0.463 4.755 4.350 -0.097 0.000 0.279 28 T C -0.377 174.341 174.700 0.030 0.000 0.998 28 T CA -0.970 61.148 62.100 0.029 0.000 0.994 28 T CB 1.191 70.079 68.868 0.034 0.000 0.960 28 T HN 0.141 nan 8.240 nan 0.000 0.448 29 V N 2.375 122.310 119.914 0.036 0.000 2.378 29 V HA 0.692 4.754 4.120 -0.097 0.000 0.288 29 V C 0.336 176.463 176.094 0.055 0.000 1.016 29 V CA -1.016 61.305 62.300 0.035 0.000 0.840 29 V CB 1.087 32.926 31.823 0.026 0.000 0.994 29 V HN 1.231 nan 8.190 nan 0.000 0.431 30 A N 5.445 128.298 122.820 0.056 0.000 2.294 30 A HA 0.671 4.933 4.320 -0.097 0.000 0.316 30 A C -0.057 177.601 177.584 0.123 0.000 1.359 30 A CA -0.474 51.620 52.037 0.096 0.000 0.956 30 A CB 0.528 19.475 19.000 -0.088 0.000 1.155 30 A HN 1.171 nan 8.150 nan 0.000 0.544 31 V N 2.341 122.320 119.914 0.108 0.000 2.461 31 V HA 0.703 4.765 4.120 -0.097 0.000 0.275 31 V C -0.270 175.886 176.094 0.105 0.000 1.047 31 V CA -0.257 62.055 62.300 0.020 0.000 0.955 31 V CB -0.200 31.598 31.823 -0.042 0.000 0.988 31 V HN 1.020 nan 8.190 nan 0.000 0.471 32 H N 1.864 120.908 119.070 -0.044 0.000 2.928 32 H HA 0.830 5.327 4.556 -0.098 0.000 0.371 32 H C -0.005 175.192 175.328 -0.218 0.000 1.186 32 H CA -0.206 55.827 56.048 -0.025 0.000 1.134 32 H CB 1.288 31.073 29.762 0.038 0.000 1.824 32 H HN 0.849 nan 8.280 nan 0.000 0.554 33 S N 0.440 116.038 115.700 -0.170 0.000 2.624 33 S HA 0.098 4.510 4.470 -0.097 0.000 0.263 33 S C 1.216 175.884 174.600 0.113 0.000 1.287 33 S CA -0.152 57.951 58.200 -0.162 0.000 0.990 33 S CB 0.904 64.041 63.200 -0.104 0.000 0.950 33 S HN 0.993 nan 8.310 nan 0.000 0.561 34 S N 0.490 116.210 115.700 0.032 0.000 2.442 34 S HA -0.037 4.375 4.470 -0.097 0.000 0.236 34 S C 1.760 176.439 174.600 0.131 0.000 1.007 34 S CA 0.543 58.796 58.200 0.088 0.000 0.965 34 S CB -0.997 62.210 63.200 0.011 0.000 0.773 34 S HN 1.095 nan 8.310 nan 0.000 0.504 35 A N 1.168 124.075 122.820 0.144 0.000 2.119 35 A HA 0.121 4.383 4.320 -0.097 0.000 0.216 35 A C 1.287 179.045 177.584 0.289 0.000 1.152 35 A CA 0.895 53.069 52.037 0.229 0.000 0.708 35 A CB -0.144 19.029 19.000 0.289 0.000 0.805 35 A HN 0.408 nan 8.150 nan 0.000 0.460 36 D N -1.226 119.347 120.400 0.288 0.000 2.463 36 D HA 0.142 4.724 4.640 -0.097 0.000 0.224 36 D C 1.427 177.764 176.300 0.062 0.000 1.174 36 D CA -0.086 54.066 54.000 0.255 0.000 0.829 36 D CB 0.090 41.071 40.800 0.301 0.000 0.993 36 D HN 0.396 nan 8.370 nan 0.000 0.497 37 R N 0.579 121.085 120.500 0.011 0.000 2.127 37 R HA -0.092 4.190 4.340 -0.097 0.000 0.238 37 R C 0.283 176.509 176.300 -0.123 0.000 1.134 37 R CA 1.231 57.207 56.100 -0.206 0.000 0.975 37 R CB 0.306 30.592 30.300 -0.023 0.000 0.865 37 R HN -0.034 nan 8.270 nan 0.000 0.447 38 D N 0.098 120.542 120.400 0.072 0.000 2.424 38 D HA 0.074 4.656 4.640 -0.097 0.000 0.220 38 D C -0.197 176.276 176.300 0.288 0.000 1.150 38 D CA -0.071 54.040 54.000 0.184 0.000 0.831 38 D CB 0.256 41.233 40.800 0.295 0.000 0.981 38 D HN 0.212 nan 8.370 nan 0.000 0.500 39 L N 1.308 122.633 121.223 0.170 0.000 2.514 39 L HA -0.020 4.262 4.340 -0.097 0.000 0.280 39 L C 2.077 178.986 176.870 0.064 0.000 1.223 39 L CA 0.140 55.054 54.840 0.123 0.000 0.864 39 L CB 0.977 43.096 42.059 0.099 0.000 1.118 39 L HN -0.111 nan 8.230 nan 0.000 0.494 40 K N 2.222 122.687 120.400 0.108 0.000 2.044 40 K HA -0.251 4.011 4.320 -0.097 0.000 0.210 40 K C 2.090 178.699 176.600 0.015 0.000 1.049 40 K CA 1.965 58.286 56.287 0.056 0.000 0.927 40 K CB -0.095 32.459 32.500 0.091 0.000 0.713 40 K HN 0.826 nan 8.250 nan 0.000 0.443 41 H N -0.371 118.673 119.070 -0.042 0.000 2.395 41 H HA -0.044 4.456 4.556 -0.094 0.000 0.299 41 H C 1.925 177.224 175.328 -0.048 0.000 1.070 41 H CA 1.324 57.340 56.048 -0.053 0.000 1.356 41 H CB -0.574 29.141 29.762 -0.078 0.000 1.401 41 H HN 0.049 nan 8.280 nan 0.000 0.524 42 V N 2.028 121.430 119.914 -0.854 0.000 2.287 42 V HA -0.262 3.800 4.120 -0.097 0.000 0.248 42 V C 3.107 179.030 176.094 -0.286 0.000 1.053 42 V CA 1.801 63.734 62.300 -0.611 0.000 1.027 42 V CB -0.671 30.846 31.823 -0.510 0.000 0.646 42 V HN 0.302 nan 8.190 nan 0.000 0.447 43 L N -1.022 120.082 121.223 -0.198 0.000 2.275 43 L HA -0.087 4.195 4.340 -0.097 0.000 0.215 43 L C 2.074 178.887 176.870 -0.094 0.000 1.119 43 L CA 1.103 55.869 54.840 -0.124 0.000 0.790 43 L CB -0.325 41.669 42.059 -0.109 0.000 0.919 43 L HN 0.321 nan 8.230 nan 0.000 0.443 44 L N -0.839 120.332 121.223 -0.087 0.000 2.513 44 L HA 0.250 4.531 4.340 -0.097 0.000 0.222 44 L C 1.397 178.245 176.870 -0.036 0.000 1.096 44 L CA -0.463 54.349 54.840 -0.047 0.000 0.857 44 L CB -0.086 41.961 42.059 -0.020 0.000 1.026 44 L HN 0.087 nan 8.230 nan 0.000 0.469 45 A N 0.148 122.932 122.820 -0.059 0.000 2.448 45 A HA -0.007 4.255 4.320 -0.097 0.000 0.239 45 A C 0.765 178.336 177.584 -0.021 0.000 1.080 45 A CA -0.114 51.903 52.037 -0.033 0.000 0.779 45 A CB 0.207 19.173 19.000 -0.057 0.000 1.026 45 A HN 0.166 nan 8.150 nan 0.000 0.499 46 D N 0.274 120.672 120.400 -0.004 0.000 2.123 46 D HA -0.013 4.569 4.640 -0.097 0.000 0.200 46 D C 0.280 176.582 176.300 0.002 0.000 0.976 46 D CA 1.414 55.414 54.000 0.001 0.000 0.831 46 D CB 0.263 41.068 40.800 0.008 0.000 0.974 46 D HN 0.733 nan 8.370 nan 0.000 0.469 47 E N -0.674 119.529 120.200 0.006 0.000 2.340 47 E HA 0.375 4.666 4.350 -0.097 0.000 0.273 47 E C -0.719 175.892 176.600 0.017 0.000 0.891 47 E CA -0.538 55.869 56.400 0.012 0.000 0.757 47 E CB 2.568 32.279 29.700 0.017 0.000 1.231 47 E HN -0.038 nan 8.360 nan 0.000 0.439 48 T N -1.627 112.946 114.554 0.032 0.000 2.893 48 T HA 0.705 4.997 4.350 -0.097 0.000 0.291 48 T C -0.727 174.010 174.700 0.062 0.000 1.028 48 T CA -0.696 61.451 62.100 0.078 0.000 0.995 48 T CB 1.237 70.177 68.868 0.119 0.000 1.051 48 T HN 0.138 nan 8.240 nan 0.000 0.470 49 V N 1.684 121.606 119.914 0.014 0.000 2.623 49 V HA 0.452 4.514 4.120 -0.097 0.000 0.304 49 V C 0.194 176.054 176.094 -0.390 0.000 1.054 49 V CA -1.226 61.008 62.300 -0.110 0.000 0.882 49 V CB 1.488 33.259 31.823 -0.087 0.000 1.002 49 V HN 1.280 nan 8.190 nan 0.000 0.424 50 C N 6.795 125.830 119.300 -0.440 0.000 2.464 50 C HA 0.493 4.895 4.460 -0.097 0.000 0.370 50 C C 1.479 176.252 174.990 -0.361 0.000 1.267 50 C CA -0.315 58.332 59.018 -0.618 0.000 1.781 50 C CB -1.264 26.271 27.740 -0.342 0.000 2.431 50 C HN 0.897 nan 8.230 nan 0.000 0.556 51 I N 4.524 124.863 120.570 -0.386 0.000 3.914 51 I HA 0.571 4.683 4.170 -0.097 0.000 0.333 51 I C 0.743 176.706 176.117 -0.258 0.000 1.449 51 I CA 0.382 61.513 61.300 -0.282 0.000 1.135 51 I CB -0.671 37.158 38.000 -0.285 0.000 1.073 51 I HN 0.860 nan 8.210 nan 0.000 0.401 52 G N 1.640 110.295 108.800 -0.241 0.000 2.353 52 G HA2 0.027 3.929 3.960 -0.097 0.000 0.424 52 G HA3 0.027 3.929 3.960 -0.097 0.000 0.424 52 G C -3.294 171.500 174.900 -0.177 0.000 1.320 52 G CA -0.830 44.159 45.100 -0.184 0.000 0.995 52 G HN 0.018 nan 8.290 nan 0.000 0.580 53 P HA 0.400 nan 4.420 nan 0.000 0.271 53 P C 1.303 178.499 177.300 -0.173 0.000 1.244 53 P CA 0.787 63.805 63.100 -0.138 0.000 0.793 53 P CB 0.532 32.161 31.700 -0.118 0.000 0.984 54 A N 1.401 124.070 122.820 -0.252 0.000 1.884 54 A HA -0.104 4.158 4.320 -0.097 0.000 0.219 54 A C -1.078 176.347 177.584 -0.265 0.000 1.197 54 A CA 1.571 53.367 52.037 -0.401 0.000 0.637 54 A CB -2.724 15.557 19.000 -1.199 0.000 0.827 54 A HN 0.549 nan 8.150 nan 0.000 0.450 55 P HA 0.128 nan 4.420 nan 0.000 0.265 55 P C 0.594 177.939 177.300 0.074 0.000 1.193 55 P CA 0.473 63.535 63.100 -0.063 0.000 0.765 55 P CB 0.794 32.466 31.700 -0.047 0.000 0.823 56 S N 1.949 117.796 115.700 0.244 0.000 2.382 56 S HA -0.140 4.272 4.470 -0.097 0.000 0.228 56 S C 1.891 176.581 174.600 0.151 0.000 1.027 56 S CA 1.146 59.551 58.200 0.342 0.000 0.991 56 S CB -0.767 62.784 63.200 0.585 0.000 0.823 56 S HN 0.461 nan 8.310 nan 0.000 0.469 57 V N 1.835 121.817 119.914 0.113 0.000 2.546 57 V HA -0.172 3.890 4.120 -0.097 0.000 0.254 57 V C 1.798 177.889 176.094 -0.004 0.000 1.076 57 V CA 1.704 64.036 62.300 0.053 0.000 1.087 57 V CB -0.356 31.494 31.823 0.045 0.000 0.674 57 V HN 0.364 nan 8.190 nan 0.000 0.470 58 K N -0.208 120.174 120.400 -0.030 0.000 2.356 58 K HA 0.115 4.377 4.320 -0.097 0.000 0.195 58 K C 1.739 178.255 176.600 -0.140 0.000 1.037 58 K CA 1.055 57.297 56.287 -0.076 0.000 1.014 58 K CB 0.489 32.941 32.500 -0.080 0.000 0.815 58 K HN 0.756 nan 8.250 nan 0.000 0.507 59 S N -0.954 114.634 115.700 -0.188 0.000 3.517 59 S HA 0.028 4.440 4.470 -0.097 0.000 0.173 59 S C 1.651 175.992 174.600 -0.430 0.000 0.785 59 S CA -0.328 57.639 58.200 -0.388 0.000 0.932 59 S CB -0.660 62.177 63.200 -0.605 0.000 1.213 59 S HN 0.050 nan 8.310 nan 0.000 0.772 60 Y N 2.281 122.430 120.300 -0.252 0.000 2.497 60 Y HA 0.334 4.827 4.550 -0.095 0.000 0.292 60 Y C 1.822 177.521 175.900 -0.335 0.000 1.137 60 Y CA 0.517 58.330 58.100 -0.477 0.000 1.285 60 Y CB -0.515 37.280 38.460 -1.108 0.000 0.991 60 Y HN 0.235 nan 8.280 nan 0.000 0.556 61 L N -0.356 120.843 121.223 -0.041 0.000 2.728 61 L HA 0.134 4.416 4.340 -0.097 0.000 0.238 61 L C 0.503 177.321 176.870 -0.087 0.000 1.143 61 L CA -0.111 54.716 54.840 -0.022 0.000 0.937 61 L CB -0.019 42.099 42.059 0.098 0.000 1.225 61 L HN -0.005 nan 8.230 nan 0.000 0.507 62 N N 1.333 119.961 118.700 -0.121 0.000 2.602 62 N HA 0.182 4.864 4.740 -0.097 0.000 0.238 62 N C 0.971 176.421 175.510 -0.101 0.000 1.084 62 N CA 0.080 53.070 53.050 -0.100 0.000 0.952 62 N CB 0.572 38.992 38.487 -0.112 0.000 1.244 62 N HN 0.163 nan 8.380 nan 0.000 0.512 63 I N 3.812 124.342 120.570 -0.068 0.000 2.163 63 I HA -0.169 3.942 4.170 -0.097 0.000 0.243 63 I C -0.676 175.480 176.117 0.065 0.000 1.085 63 I CA 0.976 62.283 61.300 0.011 0.000 1.347 63 I CB -0.953 37.117 38.000 0.117 0.000 1.044 63 I HN 0.393 nan 8.210 nan 0.000 0.408 64 P HA -0.177 nan 4.420 nan 0.000 0.216 64 P C 1.417 178.722 177.300 0.008 0.000 1.150 64 P CA 1.845 64.964 63.100 0.032 0.000 0.837 64 P CB -0.038 31.672 31.700 0.015 0.000 0.786 65 A N -1.007 121.797 122.820 -0.027 0.000 1.929 65 A HA -0.113 4.149 4.320 -0.097 0.000 0.216 65 A C 2.190 179.738 177.584 -0.061 0.000 1.176 65 A CA 1.159 53.163 52.037 -0.056 0.000 0.628 65 A CB -1.468 17.474 19.000 -0.096 0.000 0.816 65 A HN 0.111 nan 8.150 nan 0.000 0.444 66 I N -0.708 119.831 120.570 -0.051 0.000 2.252 66 I HA -0.204 3.908 4.170 -0.097 0.000 0.245 66 I C 2.267 178.366 176.117 -0.031 0.000 1.102 66 I CA 1.154 62.431 61.300 -0.039 0.000 1.385 66 I CB -0.214 37.776 38.000 -0.016 0.000 1.064 66 I HN 0.261 nan 8.210 nan 0.000 0.414 67 I N -0.258 120.317 120.570 0.009 0.000 2.252 67 I HA -0.292 3.820 4.170 -0.097 0.000 0.245 67 I C 2.762 178.880 176.117 0.002 0.000 1.102 67 I CA 1.157 62.432 61.300 -0.041 0.000 1.385 67 I CB -0.202 37.834 38.000 0.059 0.000 1.064 67 I HN 0.175 nan 8.210 nan 0.000 0.414 68 S N 0.490 116.203 115.700 0.022 0.000 2.365 68 S HA -0.273 4.139 4.470 -0.097 0.000 0.225 68 S C 2.245 176.854 174.600 0.015 0.000 1.039 68 S CA 1.710 59.927 58.200 0.028 0.000 1.033 68 S CB -0.290 62.914 63.200 0.007 0.000 0.887 68 S HN 0.498 nan 8.310 nan 0.000 0.447 69 A N 1.105 123.912 122.820 -0.022 0.000 1.933 69 A HA 0.164 4.426 4.320 -0.097 0.000 0.218 69 A C 2.431 180.007 177.584 -0.014 0.000 1.175 69 A CA 1.919 53.939 52.037 -0.029 0.000 0.628 69 A CB -1.277 17.688 19.000 -0.058 0.000 0.814 69 A HN 0.779 nan 8.150 nan 0.000 0.444 70 A N -0.402 122.380 122.820 -0.064 0.000 1.969 70 A HA -0.104 4.158 4.320 -0.097 0.000 0.218 70 A C 1.898 179.605 177.584 0.205 0.000 1.169 70 A CA 1.508 53.493 52.037 -0.087 0.000 0.635 70 A CB -0.389 18.247 19.000 -0.606 0.000 0.810 70 A HN 0.646 nan 8.150 nan 0.000 0.445 71 E N -0.073 120.285 120.200 0.262 0.000 2.046 71 E HA -0.140 4.151 4.350 -0.097 0.000 0.190 71 E C 1.976 178.664 176.600 0.146 0.000 0.982 71 E CA 1.422 57.999 56.400 0.296 0.000 0.800 71 E CB -0.380 29.457 29.700 0.228 0.000 0.756 71 E HN 0.886 nan 8.360 nan 0.000 0.449 72 I N -0.353 120.272 120.570 0.091 0.000 2.546 72 I HA -0.116 3.996 4.170 -0.097 0.000 0.255 72 I C 2.301 178.448 176.117 0.050 0.000 1.163 72 I CA 1.511 62.844 61.300 0.054 0.000 1.457 72 I CB -0.501 37.517 38.000 0.029 0.000 1.092 72 I HN -0.036 nan 8.210 nan 0.000 0.434 73 T N -1.886 112.704 114.554 0.060 0.000 3.100 73 T HA 0.355 4.647 4.350 -0.097 0.000 0.253 73 T C 1.578 176.318 174.700 0.067 0.000 1.118 73 T CA 0.302 62.434 62.100 0.052 0.000 1.058 73 T CB -0.173 68.720 68.868 0.042 0.000 0.953 73 T HN 0.770 nan 8.240 nan 0.000 0.515 74 G N 1.525 110.381 108.800 0.095 0.000 2.246 74 G HA2 0.003 3.905 3.960 -0.097 0.000 0.273 74 G HA3 0.003 3.905 3.960 -0.097 0.000 0.273 74 G C 0.242 175.215 174.900 0.123 0.000 1.055 74 G CA -0.086 45.071 45.100 0.095 0.000 0.851 74 G HN 1.134 nan 8.290 nan 0.000 0.500 75 A N -0.978 121.955 122.820 0.188 0.000 2.366 75 A HA 0.756 5.018 4.320 -0.097 0.000 0.249 75 A C 1.616 179.391 177.584 0.317 0.000 1.084 75 A CA 0.614 52.772 52.037 0.201 0.000 0.794 75 A CB 0.947 20.031 19.000 0.141 0.000 1.034 75 A HN 1.646 nan 8.150 nan 0.000 0.491 76 V N -2.821 117.236 119.914 0.239 0.000 3.556 76 V HA 0.649 4.711 4.120 -0.097 0.000 0.287 76 V C 0.472 176.734 176.094 0.279 0.000 1.422 76 V CA 0.690 63.124 62.300 0.224 0.000 1.038 76 V CB -0.898 30.977 31.823 0.086 0.000 0.850 76 V HN 1.715 nan 8.190 nan 0.000 0.437 77 A N 0.261 123.219 122.820 0.229 0.000 2.594 77 A HA 0.870 5.131 4.320 -0.097 0.000 0.295 77 A C -1.333 176.270 177.584 0.032 0.000 1.071 77 A CA -0.560 51.551 52.037 0.123 0.000 0.685 77 A CB 1.714 20.745 19.000 0.051 0.000 1.285 77 A HN 0.287 nan 8.150 nan 0.000 0.405 78 I N 2.139 122.698 120.570 -0.018 0.000 2.466 78 I HA 0.311 4.423 4.170 -0.097 0.000 0.289 78 I C -0.872 175.202 176.117 -0.072 0.000 1.026 78 I CA -0.548 60.737 61.300 -0.025 0.000 1.078 78 I CB 1.946 39.936 38.000 -0.016 0.000 1.249 78 I HN 0.736 nan 8.210 nan 0.000 0.429 79 H N 8.642 127.646 119.070 -0.110 0.000 2.556 79 H HA 0.347 4.842 4.556 -0.101 0.000 0.310 79 H C -2.092 173.179 175.328 -0.096 0.000 1.057 79 H CA -2.307 53.639 56.048 -0.170 0.000 1.264 79 H CB 2.023 31.700 29.762 -0.142 0.000 1.404 79 H HN 0.322 nan 8.280 nan 0.000 0.462 80 P HA 0.090 nan 4.420 nan 0.000 0.245 80 P C 0.867 178.269 177.300 0.170 0.000 1.206 80 P CA 1.075 64.312 63.100 0.228 0.000 0.781 80 P CB 0.866 32.766 31.700 0.333 0.000 0.994 81 G N 0.939 109.893 108.800 0.258 0.000 2.561 81 G HA2 -0.249 3.653 3.960 -0.097 0.000 0.289 81 G HA3 -0.249 3.653 3.960 -0.097 0.000 0.289 81 G C -0.563 174.385 174.900 0.079 0.000 1.169 81 G CA 0.496 45.586 45.100 -0.017 0.000 0.980 81 G HN 0.474 nan 8.290 nan 0.000 0.550 82 Y N -2.134 118.210 120.300 0.075 0.000 2.605 82 Y HA 0.641 5.132 4.550 -0.098 0.000 0.343 82 Y C 1.256 177.171 175.900 0.025 0.000 1.036 82 Y CA -0.531 57.604 58.100 0.058 0.000 1.065 82 Y CB 1.309 39.786 38.460 0.028 0.000 1.288 82 Y HN 2.358 nan 8.280 nan 0.000 0.481 83 G N -0.256 108.694 108.800 0.250 0.000 2.253 83 G HA2 -0.317 3.585 3.960 -0.097 0.000 0.251 83 G HA3 -0.317 3.585 3.960 -0.097 0.000 0.251 83 G C 0.094 174.855 174.900 -0.230 0.000 0.998 83 G CA 0.734 45.839 45.100 0.009 0.000 0.621 83 G HN 0.674 nan 8.290 nan 0.000 0.524 84 F N -0.683 119.299 119.950 0.053 0.000 2.322 84 F HA 0.551 5.022 4.527 -0.094 0.000 0.223 84 F C 2.139 177.950 175.800 0.019 0.000 1.054 84 F CA 0.380 58.392 58.000 0.020 0.000 1.129 84 F CB -0.168 38.812 39.000 -0.033 0.000 1.438 84 F HN -0.024 nan 8.300 nan 0.000 0.597 85 L N 0.457 121.811 121.223 0.219 0.000 2.667 85 L HA 0.112 4.394 4.340 -0.097 0.000 0.232 85 L C 1.992 179.041 176.870 0.299 0.000 1.138 85 L CA 0.235 55.129 54.840 0.091 0.000 0.921 85 L CB -0.241 41.580 42.059 -0.397 0.000 1.180 85 L HN 0.296 nan 8.230 nan 0.000 0.487 86 S N -0.446 115.436 115.700 0.304 0.000 2.399 86 S HA -0.180 4.232 4.470 -0.097 0.000 0.231 86 S C 1.308 176.114 174.600 0.344 0.000 1.022 86 S CA 1.069 59.486 58.200 0.363 0.000 0.983 86 S CB -0.104 63.252 63.200 0.260 0.000 0.803 86 S HN 0.529 nan 8.310 nan 0.000 0.480 87 E N 1.027 121.369 120.200 0.236 0.000 2.651 87 E HA 0.230 4.522 4.350 -0.097 0.000 0.208 87 E C -0.546 176.136 176.600 0.136 0.000 0.997 87 E CA -0.322 56.183 56.400 0.174 0.000 1.020 87 E CB 0.227 30.002 29.700 0.125 0.000 1.052 87 E HN 0.362 nan 8.360 nan 0.000 0.465 88 N N 1.166 119.965 118.700 0.166 0.000 2.469 88 N HA 0.112 4.794 4.740 -0.097 0.000 0.239 88 N C 0.620 176.179 175.510 0.082 0.000 1.053 88 N CA 0.039 53.168 53.050 0.131 0.000 0.937 88 N CB 1.206 39.785 38.487 0.153 0.000 1.163 88 N HN 0.099 nan 8.380 nan 0.000 0.509 89 A N 4.441 127.277 122.820 0.027 0.000 1.940 89 A HA -0.194 4.068 4.320 -0.097 0.000 0.219 89 A C 1.857 179.399 177.584 -0.069 0.000 1.176 89 A CA 1.233 53.243 52.037 -0.045 0.000 0.631 89 A CB -0.250 18.737 19.000 -0.022 0.000 0.814 89 A HN 0.670 nan 8.150 nan 0.000 0.446 90 N N -1.019 117.680 118.700 -0.001 0.000 2.166 90 N HA -0.137 4.545 4.740 -0.097 0.000 0.186 90 N C 1.393 176.918 175.510 0.024 0.000 1.019 90 N CA 1.450 54.506 53.050 0.009 0.000 0.856 90 N CB -0.614 37.900 38.487 0.044 0.000 0.993 90 N HN 0.648 nan 8.380 nan 0.000 0.426 91 F N 1.370 121.255 119.950 -0.109 0.000 2.084 91 F HA -0.130 4.334 4.527 -0.104 0.000 0.296 91 F C 2.212 177.839 175.800 -0.289 0.000 1.111 91 F CA 1.354 59.279 58.000 -0.125 0.000 1.224 91 F CB -0.178 38.791 39.000 -0.051 0.000 0.991 91 F HN 0.041 nan 8.300 nan 0.000 0.471 92 A N 0.098 122.486 122.820 -0.721 0.000 1.892 92 A HA -0.314 3.948 4.320 -0.097 0.000 0.218 92 A C 2.163 179.346 177.584 -0.669 0.000 1.188 92 A CA 2.107 53.351 52.037 -1.320 0.000 0.631 92 A CB -1.210 16.987 19.000 -1.339 0.000 0.822 92 A HN 0.620 nan 8.150 nan 0.000 0.447 93 E N -1.097 118.876 120.200 -0.378 0.000 2.058 93 E HA -0.317 3.975 4.350 -0.097 0.000 0.194 93 E C 2.239 178.736 176.600 -0.171 0.000 0.997 93 E CA 1.666 57.940 56.400 -0.210 0.000 0.801 93 E CB -0.142 29.482 29.700 -0.126 0.000 0.746 93 E HN 0.602 nan 8.360 nan 0.000 0.450 94 Q N 0.361 120.060 119.800 -0.168 0.000 2.084 94 Q HA -0.125 4.156 4.340 -0.097 0.000 0.202 94 Q C 2.084 178.020 176.000 -0.106 0.000 0.978 94 Q CA 1.644 57.390 55.803 -0.095 0.000 0.844 94 Q CB -0.338 28.388 28.738 -0.020 0.000 0.898 94 Q HN 0.224 nan 8.270 nan 0.000 0.426 95 V N 0.989 120.735 119.914 -0.279 0.000 2.252 95 V HA -0.302 3.760 4.120 -0.097 0.000 0.249 95 V C 2.169 178.298 176.094 0.058 0.000 1.056 95 V CA 2.420 64.621 62.300 -0.166 0.000 1.022 95 V CB -0.623 30.989 31.823 -0.351 0.000 0.641 95 V HN 0.468 nan 8.190 nan 0.000 0.445 96 E N -0.358 119.820 120.200 -0.036 0.000 2.072 96 E HA -0.201 4.090 4.350 -0.097 0.000 0.191 96 E C 2.468 179.062 176.600 -0.010 0.000 0.985 96 E CA 1.006 57.404 56.400 -0.003 0.000 0.801 96 E CB -0.205 29.471 29.700 -0.040 0.000 0.750 96 E HN 0.515 nan 8.360 nan 0.000 0.452 97 R N 0.442 120.928 120.500 -0.023 0.000 2.127 97 R HA -0.048 4.234 4.340 -0.097 0.000 0.238 97 R C 2.151 178.448 176.300 -0.005 0.000 1.134 97 R CA 1.136 57.225 56.100 -0.018 0.000 0.975 97 R CB -0.040 30.248 30.300 -0.020 0.000 0.865 97 R HN -0.018 nan 8.270 nan 0.000 0.447 98 S N -0.870 114.857 115.700 0.045 0.000 2.603 98 S HA 0.097 4.508 4.470 -0.097 0.000 0.220 98 S C 1.094 175.606 174.600 -0.146 0.000 0.967 98 S CA 0.706 58.942 58.200 0.060 0.000 0.920 98 S CB 0.892 64.262 63.200 0.282 0.000 0.773 98 S HN 0.673 nan 8.310 nan 0.000 0.529 99 G N 0.690 109.407 108.800 -0.138 0.000 2.144 99 G HA2 -0.221 3.681 3.960 -0.097 0.000 0.218 99 G HA3 -0.221 3.681 3.960 -0.097 0.000 0.218 99 G C -0.089 174.608 174.900 -0.338 0.000 0.988 99 G CA -0.485 44.460 45.100 -0.259 0.000 0.659 99 G HN 0.413 nan 8.290 nan 0.000 0.522 100 F N 0.085 120.019 119.950 -0.026 0.000 2.403 100 F HA 0.711 5.180 4.527 -0.097 0.000 0.326 100 F C 1.155 176.948 175.800 -0.012 0.000 1.081 100 F CA -1.214 56.777 58.000 -0.017 0.000 1.041 100 F CB 0.934 39.926 39.000 -0.013 0.000 1.234 100 F HN -0.070 nan 8.300 nan 0.000 0.503 101 I N 2.171 122.865 120.570 0.208 0.000 2.416 101 I HA 0.080 4.192 4.170 -0.097 0.000 0.288 101 I C -0.569 175.622 176.117 0.123 0.000 1.051 101 I CA -0.189 61.179 61.300 0.115 0.000 1.375 101 I CB 0.548 38.579 38.000 0.053 0.000 1.407 101 I HN 0.416 nan 8.210 nan 0.000 0.516 102 F N 7.577 127.489 119.950 -0.063 0.000 2.411 102 F HA 0.442 4.903 4.527 -0.111 0.000 0.350 102 F C 0.193 175.916 175.800 -0.128 0.000 1.114 102 F CA -0.550 57.378 58.000 -0.119 0.000 1.135 102 F CB 0.655 39.560 39.000 -0.159 0.000 1.120 102 F HN 0.262 nan 8.300 nan 0.000 0.495 103 I N 7.132 127.254 120.570 -0.747 0.000 2.260 103 I HA 0.467 4.579 4.170 -0.097 0.000 0.297 103 I C 0.502 176.085 176.117 -0.889 0.000 1.143 103 I CA 0.249 61.141 61.300 -0.680 0.000 1.271 103 I CB -0.590 37.017 38.000 -0.654 0.000 1.461 103 I HN 0.801 nan 8.210 nan 0.000 0.530 104 G N 6.515 115.012 108.800 -0.504 0.000 2.333 104 G HA2 0.244 4.146 3.960 -0.097 0.000 0.288 104 G HA3 0.244 4.146 3.960 -0.097 0.000 0.288 104 G C -3.334 171.537 174.900 -0.049 0.000 1.286 104 G CA -0.765 44.179 45.100 -0.261 0.000 0.865 104 G HN 0.175 nan 8.290 nan 0.000 0.506 105 P HA 0.418 nan 4.420 nan 0.000 0.277 105 P C -0.410 176.880 177.300 -0.017 0.000 1.271 105 P CA -0.396 62.589 63.100 -0.191 0.000 0.795 105 P CB 0.464 31.993 31.700 -0.286 0.000 1.101 106 K N 0.074 120.428 120.400 -0.076 0.000 2.355 106 K HA 0.242 4.504 4.320 -0.097 0.000 0.270 106 K C 1.496 178.060 176.600 -0.060 0.000 1.003 106 K CA 0.149 56.405 56.287 -0.051 0.000 0.957 106 K CB -0.014 32.456 32.500 -0.050 0.000 0.939 106 K HN 0.363 nan 8.250 nan 0.000 0.482 107 A N 3.125 125.885 122.820 -0.100 0.000 1.927 107 A HA -0.243 4.019 4.320 -0.097 0.000 0.220 107 A C 1.661 179.210 177.584 -0.058 0.000 1.185 107 A CA 1.975 53.940 52.037 -0.120 0.000 0.639 107 A CB -0.511 18.403 19.000 -0.142 0.000 0.820 107 A HN 0.895 nan 8.150 nan 0.000 0.451 108 E N -0.687 119.490 120.200 -0.039 0.000 2.358 108 E HA -0.083 4.209 4.350 -0.097 0.000 0.195 108 E C 1.506 178.108 176.600 0.003 0.000 1.010 108 E CA 1.362 57.752 56.400 -0.017 0.000 0.856 108 E CB -0.947 28.744 29.700 -0.015 0.000 0.795 108 E HN 0.512 nan 8.360 nan 0.000 0.504 109 T N 1.898 116.458 114.554 0.009 0.000 2.851 109 T HA 0.066 4.358 4.350 -0.097 0.000 0.262 109 T C 2.103 176.844 174.700 0.067 0.000 1.043 109 T CA 0.633 62.763 62.100 0.050 0.000 1.140 109 T CB -0.130 68.770 68.868 0.054 0.000 0.872 109 T HN 0.102 nan 8.240 nan 0.000 0.446 110 I N 1.902 122.500 120.570 0.047 0.000 2.163 110 I HA -0.254 3.858 4.170 -0.097 0.000 0.243 110 I C 2.759 178.900 176.117 0.039 0.000 1.085 110 I CA 1.529 62.864 61.300 0.058 0.000 1.347 110 I CB -0.341 37.684 38.000 0.042 0.000 1.044 110 I HN 0.298 nan 8.210 nan 0.000 0.408 111 R N 0.691 121.202 120.500 0.019 0.000 2.153 111 R HA -0.098 4.184 4.340 -0.097 0.000 0.218 111 R C 2.246 178.554 176.300 0.014 0.000 1.072 111 R CA 0.793 56.901 56.100 0.014 0.000 0.990 111 R CB -0.760 29.544 30.300 0.006 0.000 0.889 111 R HN 0.230 nan 8.270 nan 0.000 0.452 112 L N 0.810 122.044 121.223 0.018 0.000 2.017 112 L HA -0.017 4.264 4.340 -0.097 0.000 0.208 112 L C 1.866 178.748 176.870 0.021 0.000 1.073 112 L CA 1.808 56.659 54.840 0.017 0.000 0.745 112 L CB -0.196 41.877 42.059 0.023 0.000 0.894 112 L HN 0.180 nan 8.230 nan 0.000 0.432 113 M N -1.092 118.529 119.600 0.035 0.000 2.502 113 M HA 0.197 4.619 4.480 -0.097 0.000 0.243 113 M C 1.943 178.258 176.300 0.024 0.000 1.130 113 M CA 0.866 56.188 55.300 0.037 0.000 1.055 113 M CB -1.240 31.382 32.600 0.037 0.000 1.457 113 M HN 0.403 nan 8.290 nan 0.000 0.488 114 G N -0.490 108.320 108.800 0.017 0.000 2.603 114 G HA2 -0.083 3.819 3.960 -0.097 0.000 0.214 114 G HA3 -0.083 3.819 3.960 -0.097 0.000 0.214 114 G C 0.400 175.287 174.900 -0.021 0.000 1.140 114 G CA -0.039 45.062 45.100 0.001 0.000 0.800 114 G HN 0.382 nan 8.290 nan 0.000 0.533 115 D N 0.333 120.724 120.400 -0.015 0.000 2.396 115 D HA 0.208 4.790 4.640 -0.097 0.000 0.225 115 D C 0.907 177.182 176.300 -0.042 0.000 1.121 115 D CA -0.292 53.692 54.000 -0.027 0.000 0.853 115 D CB 0.969 41.759 40.800 -0.017 0.000 1.043 115 D HN 0.035 nan 8.370 nan 0.000 0.500 116 K N 1.816 122.181 120.400 -0.058 0.000 2.063 116 K HA -0.110 4.152 4.320 -0.097 0.000 0.208 116 K C 1.911 178.354 176.600 -0.263 0.000 1.048 116 K CA 0.939 57.164 56.287 -0.103 0.000 0.928 116 K CB 0.259 32.755 32.500 -0.008 0.000 0.713 116 K HN 0.299 nan 8.250 nan 0.000 0.442 117 V N 0.874 120.597 119.914 -0.318 0.000 2.343 117 V HA -0.238 3.824 4.120 -0.097 0.000 0.247 117 V C 2.124 178.125 176.094 -0.156 0.000 1.051 117 V CA 1.845 63.942 62.300 -0.337 0.000 1.036 117 V CB -0.301 31.389 31.823 -0.220 0.000 0.654 117 V HN 0.263 nan 8.190 nan 0.000 0.451 118 S N 0.284 115.932 115.700 -0.088 0.000 2.356 118 S HA -0.151 4.261 4.470 -0.097 0.000 0.223 118 S C 2.253 176.837 174.600 -0.026 0.000 1.032 118 S CA 1.403 59.577 58.200 -0.044 0.000 1.005 118 S CB -0.530 62.656 63.200 -0.024 0.000 0.867 118 S HN 0.644 nan 8.310 nan 0.000 0.449 119 A N 1.527 124.345 122.820 -0.003 0.000 1.883 119 A HA -0.085 4.177 4.320 -0.097 0.000 0.217 119 A C 2.102 179.723 177.584 0.061 0.000 1.186 119 A CA 1.384 53.452 52.037 0.053 0.000 0.624 119 A CB -0.821 18.263 19.000 0.140 0.000 0.822 119 A HN 0.464 nan 8.150 nan 0.000 0.444 120 I N -0.228 120.405 120.570 0.106 0.000 2.208 120 I HA -0.315 3.797 4.170 -0.097 0.000 0.245 120 I C 2.982 179.099 176.117 -0.000 0.000 1.097 120 I CA 1.118 62.489 61.300 0.119 0.000 1.363 120 I CB -0.310 37.721 38.000 0.053 0.000 1.051 120 I HN 0.372 nan 8.210 nan 0.000 0.413 121 A N 0.609 123.412 122.820 -0.028 0.000 1.908 121 A HA -0.218 4.044 4.320 -0.097 0.000 0.218 121 A C 2.516 180.076 177.584 -0.041 0.000 1.181 121 A CA 2.032 54.050 52.037 -0.031 0.000 0.627 121 A CB -0.915 18.066 19.000 -0.032 0.000 0.818 121 A HN 0.451 nan 8.150 nan 0.000 0.445 122 A N -1.219 121.570 122.820 -0.051 0.000 1.969 122 A HA -0.065 4.197 4.320 -0.097 0.000 0.218 122 A C 2.141 179.664 177.584 -0.102 0.000 1.169 122 A CA 1.841 53.843 52.037 -0.059 0.000 0.635 122 A CB -0.411 18.563 19.000 -0.043 0.000 0.810 122 A HN 0.437 nan 8.150 nan 0.000 0.445 123 M N -0.486 119.007 119.600 -0.178 0.000 2.200 123 M HA -0.017 4.405 4.480 -0.097 0.000 0.265 123 M C 1.941 178.146 176.300 -0.158 0.000 1.066 123 M CA 1.214 56.345 55.300 -0.282 0.000 1.127 123 M CB -1.009 31.177 32.600 -0.689 0.000 1.379 123 M HN 0.344 nan 8.290 nan 0.000 0.420 124 K N 0.438 120.788 120.400 -0.084 0.000 2.057 124 K HA -0.160 4.102 4.320 -0.097 0.000 0.207 124 K C 2.082 178.659 176.600 -0.038 0.000 1.049 124 K CA 1.137 57.405 56.287 -0.031 0.000 0.931 124 K CB -0.146 32.355 32.500 0.002 0.000 0.714 124 K HN 0.258 nan 8.250 nan 0.000 0.440 125 K N 0.357 120.731 120.400 -0.043 0.000 2.063 125 K HA -0.137 4.125 4.320 -0.097 0.000 0.208 125 K C 1.873 178.444 176.600 -0.049 0.000 1.048 125 K CA 1.389 57.654 56.287 -0.038 0.000 0.928 125 K CB -0.062 32.418 32.500 -0.033 0.000 0.713 125 K HN 0.112 nan 8.250 nan 0.000 0.442 126 A N -0.371 122.406 122.820 -0.071 0.000 2.067 126 A HA 0.107 4.369 4.320 -0.097 0.000 0.217 126 A C 1.404 178.928 177.584 -0.100 0.000 1.156 126 A CA 1.287 53.273 52.037 -0.084 0.000 0.683 126 A CB -0.216 18.723 19.000 -0.102 0.000 0.808 126 A HN 0.557 nan 8.150 nan 0.000 0.455 127 G N -2.077 106.666 108.800 -0.094 0.000 2.148 127 G HA2 -0.137 3.765 3.960 -0.097 0.000 0.203 127 G HA3 -0.137 3.765 3.960 -0.097 0.000 0.203 127 G C 0.033 174.862 174.900 -0.118 0.000 0.993 127 G CA -0.067 44.977 45.100 -0.095 0.000 0.661 127 G HN 0.760 nan 8.290 nan 0.000 0.518 128 V N 2.970 122.811 119.914 -0.122 0.000 2.488 128 V HA 0.420 4.482 4.120 -0.097 0.000 0.277 128 V C -1.164 174.954 176.094 0.040 0.000 1.046 128 V CA -1.284 60.965 62.300 -0.086 0.000 0.986 128 V CB 1.192 32.915 31.823 -0.168 0.000 0.989 128 V HN 0.259 nan 8.190 nan 0.000 0.475 129 P HA 0.221 nan 4.420 nan 0.000 0.271 129 P C -0.629 176.868 177.300 0.328 0.000 1.216 129 P CA -0.075 63.139 63.100 0.190 0.000 0.771 129 P CB 0.729 32.526 31.700 0.162 0.000 0.864 130 C N 2.030 121.511 119.300 0.301 0.000 2.822 130 C HA 0.447 4.849 4.460 -0.097 0.000 0.341 130 C C 0.385 175.633 174.990 0.430 0.000 1.301 130 C CA -0.662 58.584 59.018 0.381 0.000 1.706 130 C CB 1.933 29.848 27.740 0.292 0.000 2.178 130 C HN 0.357 nan 8.230 nan 0.000 0.481 131 V N 2.733 122.872 119.914 0.376 0.000 2.637 131 V HA 0.158 4.220 4.120 -0.097 0.000 0.296 131 V C -2.058 174.145 176.094 0.182 0.000 1.046 131 V CA -0.687 61.767 62.300 0.256 0.000 1.066 131 V CB -0.028 31.856 31.823 0.103 0.000 0.968 131 V HN 0.757 nan 8.190 nan 0.000 0.483 132 P HA 0.248 nan 4.420 nan 0.000 0.260 132 P C 0.291 177.633 177.300 0.070 0.000 1.172 132 P CA 0.862 64.016 63.100 0.090 0.000 0.760 132 P CB 0.272 32.004 31.700 0.054 0.000 0.773 133 G N 0.784 109.631 108.800 0.077 0.000 2.682 133 G HA2 0.340 4.242 3.960 -0.097 0.000 0.303 133 G HA3 0.340 4.242 3.960 -0.097 0.000 0.303 133 G C 0.708 175.653 174.900 0.074 0.000 1.341 133 G CA -0.078 45.074 45.100 0.087 0.000 0.784 133 G HN 0.292 nan 8.290 nan 0.000 0.497 134 S N -0.578 115.179 115.700 0.095 0.000 2.474 134 S HA 0.008 4.420 4.470 -0.097 0.000 0.235 134 S C 0.675 175.311 174.600 0.060 0.000 0.997 134 S CA 1.442 59.687 58.200 0.075 0.000 0.949 134 S CB -0.188 63.072 63.200 0.101 0.000 0.766 134 S HN 0.679 nan 8.310 nan 0.000 0.517 135 D N 1.338 121.773 120.400 0.059 0.000 2.772 135 D HA -0.057 4.525 4.640 -0.097 0.000 0.233 135 D C 0.430 176.738 176.300 0.013 0.000 1.143 135 D CA 1.475 55.493 54.000 0.030 0.000 0.700 135 D CB -1.625 39.193 40.800 0.030 0.000 1.076 135 D HN 0.911 nan 8.370 nan 0.000 0.430 136 G N -1.318 107.489 108.800 0.013 0.000 2.356 136 G HA2 0.332 4.234 3.960 -0.097 0.000 0.300 136 G HA3 0.332 4.234 3.960 -0.097 0.000 0.300 136 G C -3.192 171.738 174.900 0.051 0.000 1.331 136 G CA -0.702 44.404 45.100 0.009 0.000 0.905 136 G HN -0.011 nan 8.290 nan 0.000 0.587 137 P HA 0.441 nan 4.420 nan 0.000 0.274 137 P C -0.085 177.262 177.300 0.078 0.000 1.231 137 P CA -0.263 62.889 63.100 0.085 0.000 0.790 137 P CB 0.927 32.663 31.700 0.060 0.000 0.951 138 L N 1.243 122.518 121.223 0.086 0.000 2.371 138 L HA 0.438 4.719 4.340 -0.097 0.000 0.272 138 L C 1.536 178.434 176.870 0.046 0.000 1.124 138 L CA -0.264 54.612 54.840 0.060 0.000 0.816 138 L CB 0.544 42.636 42.059 0.055 0.000 1.129 138 L HN 0.489 nan 8.230 nan 0.000 0.448 139 G N 0.610 109.432 108.800 0.036 0.000 2.510 139 G HA2 0.137 4.039 3.960 -0.097 0.000 0.280 139 G HA3 0.137 4.039 3.960 -0.097 0.000 0.280 139 G C 0.070 174.986 174.900 0.026 0.000 1.386 139 G CA -0.303 44.815 45.100 0.029 0.000 1.047 139 G HN 0.658 nan 8.290 nan 0.000 0.527 140 D N -0.974 119.439 120.400 0.022 0.000 2.346 140 D HA 0.039 4.621 4.640 -0.097 0.000 0.206 140 D C 0.150 176.461 176.300 0.018 0.000 1.001 140 D CA 0.159 54.170 54.000 0.020 0.000 0.871 140 D CB 0.256 41.066 40.800 0.017 0.000 0.943 140 D HN 0.249 nan 8.370 nan 0.000 0.518 141 D N 1.027 121.438 120.400 0.018 0.000 2.342 141 D HA -0.012 4.569 4.640 -0.097 0.000 0.260 141 D C 1.262 177.574 176.300 0.019 0.000 1.278 141 D CA 0.007 54.017 54.000 0.017 0.000 0.910 141 D CB 0.521 41.331 40.800 0.017 0.000 1.079 141 D HN -0.192 nan 8.370 nan 0.000 0.496 142 M N 2.198 121.810 119.600 0.019 0.000 2.557 142 M HA -0.059 4.362 4.480 -0.097 0.000 0.259 142 M C 0.734 177.048 176.300 0.024 0.000 1.086 142 M CA 0.675 55.988 55.300 0.023 0.000 1.096 142 M CB -0.320 32.293 32.600 0.021 0.000 1.424 142 M HN 0.318 nan 8.290 nan 0.000 0.488 143 D N 0.755 121.168 120.400 0.021 0.000 2.103 143 D HA -0.084 4.498 4.640 -0.097 0.000 0.199 143 D C 1.999 178.310 176.300 0.020 0.000 0.978 143 D CA 1.145 55.157 54.000 0.020 0.000 0.829 143 D CB 0.047 40.857 40.800 0.017 0.000 0.981 143 D HN 0.291 nan 8.370 nan 0.000 0.464 144 K N 0.220 120.631 120.400 0.018 0.000 2.057 144 K HA -0.059 4.203 4.320 -0.097 0.000 0.207 144 K C 1.604 178.214 176.600 0.017 0.000 1.049 144 K CA 0.890 57.188 56.287 0.017 0.000 0.931 144 K CB -0.011 32.500 32.500 0.018 0.000 0.714 144 K HN 0.061 nan 8.250 nan 0.000 0.440 145 N N 0.652 119.364 118.700 0.021 0.000 2.331 145 N HA -0.110 4.572 4.740 -0.097 0.000 0.180 145 N C 1.613 177.135 175.510 0.019 0.000 1.019 145 N CA 0.866 53.928 53.050 0.021 0.000 0.881 145 N CB -0.031 38.471 38.487 0.026 0.000 0.972 145 N HN 0.162 nan 8.380 nan 0.000 0.435 146 R N 0.430 120.948 120.500 0.029 0.000 2.119 146 R HA 0.147 4.429 4.340 -0.097 0.000 0.222 146 R C 1.842 178.154 176.300 0.020 0.000 1.088 146 R CA 0.816 56.942 56.100 0.043 0.000 0.984 146 R CB 0.020 30.353 30.300 0.055 0.000 0.884 146 R HN 0.135 nan 8.270 nan 0.000 0.447 147 A N 0.620 123.447 122.820 0.011 0.000 1.968 147 A HA -0.063 4.199 4.320 -0.097 0.000 0.217 147 A C 1.960 179.534 177.584 -0.018 0.000 1.169 147 A CA 0.863 52.901 52.037 0.002 0.000 0.638 147 A CB -0.274 18.731 19.000 0.008 0.000 0.812 147 A HN 0.252 nan 8.150 nan 0.000 0.446 148 I N -0.201 120.357 120.570 -0.021 0.000 2.252 148 I HA -0.233 3.879 4.170 -0.097 0.000 0.245 148 I C 2.926 178.989 176.117 -0.089 0.000 1.102 148 I CA 1.010 62.289 61.300 -0.034 0.000 1.385 148 I CB -0.347 37.645 38.000 -0.014 0.000 1.064 148 I HN 0.318 nan 8.210 nan 0.000 0.414 149 A N 0.776 123.513 122.820 -0.138 0.000 1.933 149 A HA -0.210 4.052 4.320 -0.097 0.000 0.218 149 A C 2.350 179.706 177.584 -0.380 0.000 1.175 149 A CA 1.592 53.423 52.037 -0.344 0.000 0.628 149 A CB -0.418 18.329 19.000 -0.422 0.000 0.814 149 A HN 0.310 nan 8.150 nan 0.000 0.444 150 K N -0.988 119.307 120.400 -0.175 0.000 2.103 150 K HA -0.089 4.173 4.320 -0.097 0.000 0.204 150 K C 2.391 178.952 176.600 -0.066 0.000 1.052 150 K CA 1.066 57.303 56.287 -0.083 0.000 0.945 150 K CB -0.157 32.341 32.500 -0.004 0.000 0.722 150 K HN 0.429 nan 8.250 nan 0.000 0.443 151 R N 1.157 121.621 120.500 -0.059 0.000 2.073 151 R HA -0.095 4.186 4.340 -0.097 0.000 0.234 151 R C 2.215 178.489 176.300 -0.044 0.000 1.134 151 R CA 1.289 57.368 56.100 -0.035 0.000 0.952 151 R CB -0.215 30.072 30.300 -0.022 0.000 0.850 151 R HN 0.124 nan 8.270 nan 0.000 0.433 152 I N -0.258 120.267 120.570 -0.076 0.000 2.163 152 I HA -0.061 4.051 4.170 -0.097 0.000 0.240 152 I C 0.876 176.942 176.117 -0.085 0.000 1.081 152 I CA 1.187 62.442 61.300 -0.075 0.000 1.353 152 I CB -0.269 37.673 38.000 -0.097 0.000 1.054 152 I HN 0.502 nan 8.210 nan 0.000 0.407 153 G N -0.165 108.545 108.800 -0.149 0.000 3.225 153 G HA2 -0.183 3.719 3.960 -0.097 0.000 0.686 153 G HA3 -0.183 3.719 3.960 -0.097 0.000 0.686 153 G C -0.778 174.059 174.900 -0.105 0.000 1.105 153 G CA -0.995 44.045 45.100 -0.099 0.000 0.831 153 G HN 0.023 nan 8.290 nan 0.000 0.578 154 Y N 2.000 122.311 120.300 0.019 0.000 2.480 154 Y HA 0.438 4.930 4.550 -0.097 0.000 0.338 154 Y C -0.798 175.124 175.900 0.037 0.000 1.220 154 Y CA -0.635 57.480 58.100 0.025 0.000 1.430 154 Y CB 0.407 38.876 38.460 0.014 0.000 1.311 154 Y HN 0.551 nan 8.280 nan 0.000 0.575 155 P HA 0.349 nan 4.420 nan 0.000 0.276 155 P C -1.140 176.299 177.300 0.231 0.000 1.244 155 P CA -0.518 62.777 63.100 0.324 0.000 0.801 155 P CB 0.986 32.848 31.700 0.270 0.000 1.006 156 V N -0.942 119.091 119.914 0.198 0.000 3.046 156 V HA 0.682 4.744 4.120 -0.097 0.000 0.316 156 V C -0.493 175.634 176.094 0.055 0.000 1.104 156 V CA -1.064 61.283 62.300 0.078 0.000 1.006 156 V CB 1.978 33.766 31.823 -0.059 0.000 1.058 156 V HN 0.525 nan 8.190 nan 0.000 0.440 157 I N 2.183 122.776 120.570 0.039 0.000 2.545 157 I HA 0.557 4.669 4.170 -0.097 0.000 0.292 157 I C -1.153 174.912 176.117 -0.087 0.000 1.040 157 I CA -0.929 60.354 61.300 -0.028 0.000 1.068 157 I CB 1.669 39.707 38.000 0.063 0.000 1.251 157 I HN 0.575 nan 8.210 nan 0.000 0.424 158 I N 7.141 127.641 120.570 -0.117 0.000 2.331 158 I HA 0.409 4.521 4.170 -0.097 0.000 0.292 158 I C -0.228 175.741 176.117 -0.247 0.000 0.998 158 I CA -0.472 60.727 61.300 -0.167 0.000 1.267 158 I CB 0.893 38.836 38.000 -0.095 0.000 1.386 158 I HN 0.528 nan 8.210 nan 0.000 0.476 159 K N 3.911 124.025 120.400 -0.478 0.000 2.371 159 K HA 0.723 4.985 4.320 -0.097 0.000 0.251 159 K C -0.544 175.807 176.600 -0.415 0.000 0.934 159 K CA -0.733 55.230 56.287 -0.542 0.000 0.798 159 K CB 2.787 34.763 32.500 -0.874 0.000 1.204 159 K HN 0.715 nan 8.250 nan 0.000 0.427 160 A N 1.305 124.035 122.820 -0.150 0.000 2.450 160 A HA 0.101 4.363 4.320 -0.097 0.000 0.255 160 A C 1.150 178.788 177.584 0.090 0.000 1.096 160 A CA -0.022 52.012 52.037 -0.005 0.000 0.778 160 A CB 0.944 19.966 19.000 0.036 0.000 1.031 160 A HN 0.788 nan 8.150 nan 0.000 0.494 161 S N 2.421 118.233 115.700 0.187 0.000 2.357 161 S HA -0.043 4.369 4.470 -0.097 0.000 0.221 161 S C 1.924 176.515 174.600 -0.015 0.000 1.031 161 S CA 1.755 60.059 58.200 0.173 0.000 0.982 161 S CB -0.492 62.783 63.200 0.124 0.000 0.853 161 S HN 1.080 nan 8.310 nan 0.000 0.458 162 G N 0.493 109.259 108.800 -0.057 0.000 2.559 162 G HA2 0.230 4.131 3.960 -0.097 0.000 0.216 162 G HA3 0.230 4.131 3.960 -0.097 0.000 0.216 162 G C 0.766 175.319 174.900 -0.578 0.000 1.126 162 G CA 0.614 45.625 45.100 -0.147 0.000 0.778 162 G HN 0.643 nan 8.290 nan 0.000 0.543 163 G N -0.540 107.767 108.800 -0.822 0.000 2.580 163 G HA2 0.499 4.401 3.960 -0.097 0.000 0.225 163 G HA3 0.499 4.401 3.960 -0.097 0.000 0.225 163 G C 0.047 174.609 174.900 -0.564 0.000 1.521 163 G CA 0.038 44.348 45.100 -1.316 0.000 1.068 163 G HN 0.854 nan 8.290 nan 0.000 0.564 164 G N -1.929 106.658 108.800 -0.354 0.000 2.659 164 G HA2 0.533 4.435 3.960 -0.097 0.000 0.291 164 G HA3 0.533 4.435 3.960 -0.097 0.000 0.291 164 G C 0.360 175.174 174.900 -0.142 0.000 1.379 164 G CA 0.636 45.551 45.100 -0.309 0.000 1.254 164 G HN 0.900 nan 8.290 nan 0.000 0.590 165 G N 1.218 109.974 108.800 -0.073 0.000 2.616 165 G HA2 0.370 4.272 3.960 -0.097 0.000 0.215 165 G HA3 0.370 4.272 3.960 -0.097 0.000 0.215 165 G C 1.116 175.857 174.900 -0.265 0.000 1.284 165 G CA 1.279 46.332 45.100 -0.079 0.000 0.823 165 G HN 1.717 nan 8.290 nan 0.000 0.569 166 G N -1.493 107.069 108.800 -0.396 0.000 4.818 166 G HA2 0.278 4.180 3.960 -0.097 0.000 0.253 166 G HA3 0.278 4.180 3.960 -0.097 0.000 0.253 166 G C 1.129 175.814 174.900 -0.357 0.000 0.986 166 G CA -0.060 44.493 45.100 -0.912 0.000 0.785 166 G HN 0.307 nan 8.290 nan 0.000 0.325 167 R N 0.121 120.553 120.500 -0.114 0.000 2.074 167 R HA 0.118 4.400 4.340 -0.097 0.000 0.218 167 R C 1.894 178.210 176.300 0.026 0.000 1.137 167 R CA 0.765 56.862 56.100 -0.005 0.000 0.998 167 R CB 0.126 30.466 30.300 0.067 0.000 0.895 167 R HN 0.172 nan 8.270 nan 0.000 0.442 168 G N 1.215 110.068 108.800 0.089 0.000 3.401 168 G HA2 0.267 4.169 3.960 -0.097 0.000 0.251 168 G HA3 0.267 4.169 3.960 -0.097 0.000 0.251 168 G C -0.324 174.563 174.900 -0.022 0.000 0.960 168 G CA -0.117 45.028 45.100 0.074 0.000 1.900 168 G HN 0.034 nan 8.290 nan 0.000 0.645 169 M N 0.271 119.850 119.600 -0.035 0.000 2.386 169 M HA 0.499 4.921 4.480 -0.097 0.000 0.293 169 M C -0.525 175.745 176.300 -0.049 0.000 1.120 169 M CA -0.678 54.590 55.300 -0.053 0.000 0.909 169 M CB 3.330 35.916 32.600 -0.024 0.000 1.661 169 M HN 0.158 nan 8.290 nan 0.000 0.452 170 R N 1.752 122.206 120.500 -0.076 0.000 2.522 170 R HA 0.617 4.899 4.340 -0.097 0.000 0.283 170 R C -1.779 174.439 176.300 -0.136 0.000 1.074 170 R CA -0.516 55.532 56.100 -0.088 0.000 0.925 170 R CB 2.156 32.418 30.300 -0.063 0.000 1.205 170 R HN 0.556 nan 8.270 nan 0.000 0.436 171 V N 4.807 124.598 119.914 -0.204 0.000 2.498 171 V HA 0.356 4.418 4.120 -0.097 0.000 0.279 171 V C -0.158 175.834 176.094 -0.170 0.000 1.048 171 V CA -0.454 61.656 62.300 -0.317 0.000 0.967 171 V CB 1.539 33.003 31.823 -0.598 0.000 0.988 171 V HN 0.428 nan 8.190 nan 0.000 0.473 172 V N 5.713 125.574 119.914 -0.087 0.000 2.487 172 V HA 0.506 4.567 4.120 -0.097 0.000 0.298 172 V C 0.444 176.574 176.094 0.061 0.000 1.028 172 V CA -0.699 61.602 62.300 0.001 0.000 0.860 172 V CB 1.604 33.483 31.823 0.093 0.000 0.991 172 V HN 0.826 nan 8.190 nan 0.000 0.427 173 R N 2.151 122.600 120.500 -0.085 0.000 2.437 173 R HA 0.506 4.787 4.340 -0.097 0.000 0.257 173 R C 0.632 176.594 176.300 -0.564 0.000 0.927 173 R CA 0.291 56.294 56.100 -0.162 0.000 1.078 173 R CB 1.418 31.661 30.300 -0.096 0.000 1.161 173 R HN 0.865 nan 8.270 nan 0.000 0.529 174 G N -0.818 107.564 108.800 -0.697 0.000 2.660 174 G HA2 0.097 3.999 3.960 -0.097 0.000 0.290 174 G HA3 0.097 3.999 3.960 -0.097 0.000 0.290 174 G C -0.720 173.872 174.900 -0.512 0.000 1.432 174 G CA -0.539 44.089 45.100 -0.787 0.000 0.807 174 G HN -0.167 nan 8.290 nan 0.000 0.485 175 D N 0.218 120.441 120.400 -0.295 0.000 2.224 175 D HA -0.056 4.526 4.640 -0.097 0.000 0.205 175 D C 2.506 178.789 176.300 -0.028 0.000 0.965 175 D CA 1.297 55.282 54.000 -0.025 0.000 0.852 175 D CB 0.154 40.975 40.800 0.035 0.000 0.947 175 D HN 0.425 nan 8.370 nan 0.000 0.494 176 A N 0.702 123.481 122.820 -0.068 0.000 2.066 176 A HA -0.120 4.142 4.320 -0.097 0.000 0.218 176 A C 1.765 179.325 177.584 -0.040 0.000 1.157 176 A CA 1.091 53.100 52.037 -0.046 0.000 0.670 176 A CB -0.076 18.892 19.000 -0.053 0.000 0.804 176 A HN 0.016 nan 8.150 nan 0.000 0.453 177 E N -1.145 119.022 120.200 -0.056 0.000 2.474 177 E HA 0.152 4.444 4.350 -0.097 0.000 0.195 177 E C 1.443 178.033 176.600 -0.015 0.000 1.039 177 E CA -0.178 56.197 56.400 -0.042 0.000 0.881 177 E CB 0.121 29.783 29.700 -0.062 0.000 0.970 177 E HN 0.448 nan 8.360 nan 0.000 0.486 178 L N 0.572 121.800 121.223 0.008 0.000 2.056 178 L HA -0.012 4.270 4.340 -0.097 0.000 0.207 178 L C 1.996 178.882 176.870 0.027 0.000 1.078 178 L CA 1.810 56.677 54.840 0.045 0.000 0.749 178 L CB -0.625 41.493 42.059 0.099 0.000 0.901 178 L HN 0.138 nan 8.230 nan 0.000 0.433 179 A N -1.138 121.693 122.820 0.018 0.000 1.877 179 A HA -0.261 4.001 4.320 -0.097 0.000 0.216 179 A C 2.223 179.810 177.584 0.005 0.000 1.186 179 A CA 1.863 53.907 52.037 0.013 0.000 0.620 179 A CB -0.634 18.372 19.000 0.010 0.000 0.822 179 A HN 0.620 nan 8.150 nan 0.000 0.443 180 Q N -0.337 119.462 119.800 -0.001 0.000 2.124 180 Q HA -0.116 4.165 4.340 -0.097 0.000 0.202 180 Q C 2.450 178.445 176.000 -0.008 0.000 0.977 180 Q CA 1.680 57.479 55.803 -0.006 0.000 0.850 180 Q CB -0.160 28.571 28.738 -0.012 0.000 0.901 180 Q HN 0.671 nan 8.270 nan 0.000 0.429 181 S N 0.667 116.361 115.700 -0.009 0.000 2.368 181 S HA -0.086 4.326 4.470 -0.097 0.000 0.224 181 S C 1.915 176.508 174.600 -0.012 0.000 1.029 181 S CA 0.875 59.066 58.200 -0.014 0.000 0.988 181 S CB -0.127 63.063 63.200 -0.016 0.000 0.838 181 S HN 0.305 nan 8.310 nan 0.000 0.462 182 I N 0.941 121.509 120.570 -0.003 0.000 2.315 182 I HA -0.125 3.987 4.170 -0.097 0.000 0.248 182 I C 2.629 178.748 176.117 0.003 0.000 1.117 182 I CA 0.866 62.165 61.300 -0.000 0.000 1.404 182 I CB -0.404 37.602 38.000 0.009 0.000 1.071 182 I HN 0.275 nan 8.210 nan 0.000 0.419 183 S N 0.798 116.500 115.700 0.003 0.000 2.356 183 S HA -0.205 4.207 4.470 -0.097 0.000 0.223 183 S C 2.094 176.695 174.600 0.001 0.000 1.032 183 S CA 1.528 59.730 58.200 0.004 0.000 1.005 183 S CB -0.132 63.069 63.200 0.002 0.000 0.867 183 S HN 0.200 nan 8.310 nan 0.000 0.449 184 M N 1.090 120.687 119.600 -0.004 0.000 2.080 184 M HA -0.084 4.338 4.480 -0.097 0.000 0.260 184 M C 2.221 178.519 176.300 -0.002 0.000 1.068 184 M CA 2.032 57.328 55.300 -0.006 0.000 1.109 184 M CB -0.819 31.774 32.600 -0.012 0.000 1.342 184 M HN 0.327 nan 8.290 nan 0.000 0.405 185 T N -0.656 113.896 114.554 -0.004 0.000 2.821 185 T HA -0.082 4.210 4.350 -0.097 0.000 0.267 185 T C 1.926 176.639 174.700 0.022 0.000 1.046 185 T CA 0.996 63.098 62.100 0.002 0.000 1.139 185 T CB -0.258 68.599 68.868 -0.019 0.000 0.871 185 T HN 0.346 nan 8.240 nan 0.000 0.454 186 R N 0.857 121.369 120.500 0.020 0.000 2.092 186 R HA 0.080 4.362 4.340 -0.097 0.000 0.231 186 R C 2.839 179.157 176.300 0.030 0.000 1.119 186 R CA 1.227 57.346 56.100 0.032 0.000 0.970 186 R CB -0.465 29.851 30.300 0.026 0.000 0.864 186 R HN 0.407 nan 8.270 nan 0.000 0.440 187 A N 1.294 124.123 122.820 0.016 0.000 1.898 187 A HA -0.171 4.091 4.320 -0.097 0.000 0.216 187 A C 1.872 179.456 177.584 -0.000 0.000 1.181 187 A CA 1.276 53.317 52.037 0.006 0.000 0.620 187 A CB -0.277 18.722 19.000 -0.001 0.000 0.819 187 A HN 0.304 nan 8.150 nan 0.000 0.442 188 E N -0.295 119.906 120.200 0.003 0.000 2.150 188 E HA -0.037 4.255 4.350 -0.097 0.000 0.193 188 E C 2.191 178.791 176.600 0.000 0.000 0.985 188 E CA 0.836 57.230 56.400 -0.010 0.000 0.814 188 E CB -0.217 29.484 29.700 0.001 0.000 0.752 188 E HN 0.621 nan 8.360 nan 0.000 0.466 189 A N 1.429 124.295 122.820 0.077 0.000 1.930 189 A HA -0.138 4.124 4.320 -0.097 0.000 0.215 189 A C 2.036 179.702 177.584 0.137 0.000 1.176 189 A CA 1.126 53.287 52.037 0.206 0.000 0.632 189 A CB -0.187 18.941 19.000 0.212 0.000 0.819 189 A HN 0.021 nan 8.150 nan 0.000 0.445 190 K N -0.195 120.244 120.400 0.065 0.000 2.103 190 K HA -0.007 4.255 4.320 -0.097 0.000 0.204 190 K C 2.090 178.684 176.600 -0.010 0.000 1.052 190 K CA 1.045 57.356 56.287 0.040 0.000 0.945 190 K CB -0.266 32.252 32.500 0.030 0.000 0.722 190 K HN 0.342 nan 8.250 nan 0.000 0.443 191 A N 0.694 123.488 122.820 -0.044 0.000 1.969 191 A HA -0.048 4.214 4.320 -0.097 0.000 0.218 191 A C 2.108 179.603 177.584 -0.149 0.000 1.169 191 A CA 1.800 53.790 52.037 -0.078 0.000 0.635 191 A CB -0.415 18.541 19.000 -0.074 0.000 0.810 191 A HN 0.473 nan 8.150 nan 0.000 0.445 192 A N -1.309 121.347 122.820 -0.274 0.000 1.919 192 A HA 0.403 4.665 4.320 -0.097 0.000 0.211 192 A C 1.542 178.840 177.584 -0.477 0.000 1.310 192 A CA 0.862 52.572 52.037 -0.546 0.000 0.651 192 A CB -0.382 17.972 19.000 -1.076 0.000 0.996 192 A HN 0.433 nan 8.150 nan 0.000 0.479 193 F N 0.655 120.610 119.950 0.009 0.000 2.727 193 F HA 0.212 4.688 4.527 -0.083 0.000 0.302 193 F C 1.107 176.917 175.800 0.017 0.000 1.097 193 F CA 0.590 58.599 58.000 0.014 0.000 1.330 193 F CB 0.207 39.217 39.000 0.016 0.000 1.084 193 F HN 0.122 nan 8.300 nan 0.000 0.578 194 S N 0.718 116.488 115.700 0.117 0.000 3.521 194 S HA -0.282 4.130 4.470 -0.097 0.000 0.328 194 S C -0.225 174.435 174.600 0.100 0.000 1.165 194 S CA 0.867 59.116 58.200 0.083 0.000 0.941 194 S CB -1.787 61.452 63.200 0.064 0.000 0.951 194 S HN 0.573 nan 8.310 nan 0.000 0.539 195 N N 1.333 120.117 118.700 0.139 0.000 2.581 195 N HA 0.302 4.984 4.740 -0.097 0.000 0.279 195 N C -0.356 175.227 175.510 0.122 0.000 1.124 195 N CA -0.440 52.681 53.050 0.117 0.000 0.833 195 N CB 1.100 39.655 38.487 0.113 0.000 1.338 195 N HN 0.169 nan 8.380 nan 0.000 0.533 196 D N 2.657 123.109 120.400 0.087 0.000 2.324 196 D HA -0.018 4.564 4.640 -0.097 0.000 0.235 196 D C 0.409 176.754 176.300 0.075 0.000 1.095 196 D CA -0.121 53.925 54.000 0.078 0.000 0.871 196 D CB -0.162 40.671 40.800 0.054 0.000 0.906 196 D HN 0.482 nan 8.370 nan 0.000 0.522 197 M N 1.856 121.505 119.600 0.082 0.000 2.268 197 M HA 0.141 4.563 4.480 -0.097 0.000 0.349 197 M C -0.502 175.869 176.300 0.118 0.000 1.485 197 M CA -0.208 55.145 55.300 0.088 0.000 1.094 197 M CB 0.627 33.275 32.600 0.080 0.000 1.843 197 M HN -0.010 nan 8.290 nan 0.000 0.460 198 V N 3.735 123.719 119.914 0.116 0.000 3.113 198 V HA 0.861 4.923 4.120 -0.097 0.000 0.316 198 V C -1.249 174.963 176.094 0.196 0.000 1.125 198 V CA -0.780 61.584 62.300 0.107 0.000 1.026 198 V CB 1.711 33.545 31.823 0.019 0.000 1.080 198 V HN 0.902 nan 8.190 nan 0.000 0.444 199 Y N 0.062 120.368 120.300 0.011 0.000 2.670 199 Y HA 0.835 5.324 4.550 -0.102 0.000 0.334 199 Y C -0.913 174.994 175.900 0.012 0.000 1.185 199 Y CA -1.623 56.484 58.100 0.012 0.000 1.053 199 Y CB 2.046 40.514 38.460 0.014 0.000 1.298 199 Y HN 0.888 nan 8.280 nan 0.000 0.459 200 M N 2.286 121.964 119.600 0.131 0.000 2.465 200 M HA 0.522 4.944 4.480 -0.097 0.000 0.316 200 M C -1.632 174.736 176.300 0.113 0.000 1.121 200 M CA -0.301 55.018 55.300 0.032 0.000 0.934 200 M CB 2.324 34.935 32.600 0.020 0.000 1.692 200 M HN 0.977 nan 8.290 nan 0.000 0.444 201 E N 2.223 122.457 120.200 0.057 0.000 2.446 201 E HA 0.404 4.696 4.350 -0.097 0.000 0.276 201 E C -1.619 175.001 176.600 0.033 0.000 0.969 201 E CA -1.248 55.197 56.400 0.075 0.000 0.800 201 E CB 1.815 31.592 29.700 0.129 0.000 1.341 201 E HN 0.541 nan 8.360 nan 0.000 0.460 202 K N 0.983 121.388 120.400 0.008 0.000 2.451 202 K HA -0.011 4.251 4.320 -0.097 0.000 0.280 202 K C -1.146 175.471 176.600 0.027 0.000 1.020 202 K CA -0.193 56.087 56.287 -0.012 0.000 1.008 202 K CB 0.233 32.692 32.500 -0.069 0.000 0.917 202 K HN 0.488 nan 8.250 nan 0.000 0.478 203 Y N 5.442 125.709 120.300 -0.055 0.000 2.436 203 Y HA 0.176 4.667 4.550 -0.099 0.000 0.336 203 Y C -0.932 174.935 175.900 -0.055 0.000 1.049 203 Y CA -0.555 57.522 58.100 -0.038 0.000 1.294 203 Y CB 0.384 38.844 38.460 0.000 0.000 1.179 203 Y HN 0.442 nan 8.280 nan 0.000 0.520 204 L N 6.827 127.705 121.223 -0.575 0.000 2.261 204 L HA 0.190 4.472 4.340 -0.097 0.000 0.289 204 L C 1.152 177.615 176.870 -0.678 0.000 1.059 204 L CA 0.112 54.645 54.840 -0.512 0.000 0.816 204 L CB 0.994 42.822 42.059 -0.386 0.000 1.191 204 L HN 0.731 nan 8.230 nan 0.000 0.431 205 E N 2.634 122.582 120.200 -0.421 0.000 2.015 205 E HA -0.106 4.186 4.350 -0.097 0.000 0.191 205 E C 0.090 176.659 176.600 -0.051 0.000 0.991 205 E CA 1.576 57.818 56.400 -0.263 0.000 0.802 205 E CB 0.192 29.848 29.700 -0.074 0.000 0.759 205 E HN 0.657 nan 8.360 nan 0.000 0.447 206 N N 0.566 119.255 118.700 -0.020 0.000 2.723 206 N HA 0.230 4.912 4.740 -0.097 0.000 0.290 206 N C -2.712 172.800 175.510 0.003 0.000 1.882 206 N CA -0.973 52.129 53.050 0.087 0.000 0.851 206 N CB 1.791 40.336 38.487 0.097 0.000 1.234 206 N HN 0.135 nan 8.380 nan 0.000 0.491 207 P HA 0.347 nan 4.420 nan 0.000 0.280 207 P C -0.584 176.725 177.300 0.015 0.000 1.272 207 P CA -0.508 62.574 63.100 -0.032 0.000 0.819 207 P CB 1.627 33.291 31.700 -0.060 0.000 1.122 208 R N -0.739 119.830 120.500 0.115 0.000 2.536 208 R HA 0.345 4.627 4.340 -0.097 0.000 0.279 208 R C 0.250 176.690 176.300 0.235 0.000 1.001 208 R CA -0.580 55.620 56.100 0.168 0.000 1.027 208 R CB 0.619 31.051 30.300 0.220 0.000 1.096 208 R HN 0.620 nan 8.270 nan 0.000 0.502 209 H N 1.905 121.037 119.070 0.104 0.000 2.787 209 H HA 0.288 4.772 4.556 -0.120 0.000 0.275 209 H C -1.064 174.358 175.328 0.155 0.000 1.183 209 H CA -0.658 55.463 56.048 0.121 0.000 1.290 209 H CB 0.482 30.281 29.762 0.063 0.000 1.438 209 H HN 0.106 nan 8.280 nan 0.000 0.487 210 V N 6.171 126.366 119.914 0.469 0.000 2.495 210 V HA 0.215 4.277 4.120 -0.097 0.000 0.298 210 V C -0.395 175.975 176.094 0.460 0.000 1.031 210 V CA -0.678 61.837 62.300 0.358 0.000 0.871 210 V CB 1.594 33.618 31.823 0.334 0.000 0.988 210 V HN 0.842 nan 8.190 nan 0.000 0.432 211 E N 4.374 124.752 120.200 0.297 0.000 2.317 211 E HA 0.764 5.056 4.350 -0.097 0.000 0.270 211 E C -1.705 175.045 176.600 0.251 0.000 0.885 211 E CA -1.023 55.577 56.400 0.333 0.000 0.760 211 E CB 2.659 32.482 29.700 0.204 0.000 1.227 211 E HN 0.390 nan 8.360 nan 0.000 0.434 212 I N 2.037 122.805 120.570 0.330 0.000 2.378 212 I HA 0.130 4.242 4.170 -0.097 0.000 0.291 212 I C -0.320 175.956 176.117 0.265 0.000 0.992 212 I CA -0.552 60.889 61.300 0.235 0.000 1.154 212 I CB 1.733 39.818 38.000 0.141 0.000 1.315 212 I HN 0.533 nan 8.210 nan 0.000 0.448 213 Q N 6.172 126.087 119.800 0.190 0.000 2.286 213 Q HA 0.582 4.864 4.340 -0.097 0.000 0.257 213 Q C -0.919 175.199 176.000 0.197 0.000 0.941 213 Q CA -0.313 55.593 55.803 0.170 0.000 0.912 213 Q CB 1.162 29.973 28.738 0.123 0.000 1.192 213 Q HN 0.539 nan 8.270 nan 0.000 0.410 214 V N 1.804 121.837 119.914 0.199 0.000 3.046 214 V HA 0.749 4.811 4.120 -0.097 0.000 0.316 214 V C -0.968 175.225 176.094 0.164 0.000 1.104 214 V CA -1.064 61.356 62.300 0.201 0.000 1.006 214 V CB 1.998 33.988 31.823 0.280 0.000 1.058 214 V HN 0.751 nan 8.190 nan 0.000 0.440 215 L N 2.344 123.656 121.223 0.148 0.000 2.438 215 L HA 0.901 5.183 4.340 -0.097 0.000 0.270 215 L C -0.199 176.760 176.870 0.148 0.000 0.972 215 L CA -0.591 54.331 54.840 0.137 0.000 0.831 215 L CB 1.920 44.022 42.059 0.072 0.000 1.273 215 L HN 1.082 nan 8.230 nan 0.000 0.405 216 A N 1.135 124.067 122.820 0.185 0.000 2.414 216 A HA 0.581 4.843 4.320 -0.097 0.000 0.306 216 A C -0.217 177.407 177.584 0.067 0.000 1.054 216 A CA -0.594 51.532 52.037 0.149 0.000 0.724 216 A CB 1.244 20.394 19.000 0.250 0.000 1.267 216 A HN 0.789 nan 8.150 nan 0.000 0.418 217 D N 0.721 121.144 120.400 0.037 0.000 2.349 217 D HA 0.246 4.827 4.640 -0.097 0.000 0.215 217 D C 1.139 177.432 176.300 -0.011 0.000 1.016 217 D CA 0.894 54.896 54.000 0.005 0.000 0.870 217 D CB -0.023 40.779 40.800 0.003 0.000 0.917 217 D HN 1.601 nan 8.370 nan 0.000 0.524 218 G N 0.389 109.189 108.800 -0.000 0.000 2.148 218 G HA2 -0.341 3.561 3.960 -0.097 0.000 0.254 218 G HA3 -0.341 3.561 3.960 -0.097 0.000 0.254 218 G C 0.558 175.457 174.900 -0.002 0.000 0.981 218 G CA 0.387 45.480 45.100 -0.011 0.000 0.670 218 G HN 0.476 nan 8.290 nan 0.000 0.528 219 Q N -1.200 118.604 119.800 0.006 0.000 2.135 219 Q HA 0.456 4.738 4.340 -0.097 0.000 0.222 219 Q C 1.673 177.679 176.000 0.009 0.000 0.808 219 Q CA 0.402 56.207 55.803 0.004 0.000 1.049 219 Q CB 1.093 29.830 28.738 -0.001 0.000 1.168 219 Q HN 1.375 nan 8.270 nan 0.000 0.483 220 G N 1.054 109.865 108.800 0.018 0.000 2.232 220 G HA2 -0.202 3.700 3.960 -0.097 0.000 0.226 220 G HA3 -0.202 3.700 3.960 -0.097 0.000 0.226 220 G C 0.006 174.920 174.900 0.023 0.000 0.996 220 G CA -0.462 44.650 45.100 0.019 0.000 0.626 220 G HN 0.286 nan 8.290 nan 0.000 0.509 221 N N 1.316 120.031 118.700 0.024 0.000 2.479 221 N HA 0.673 5.354 4.740 -0.097 0.000 0.285 221 N C -0.073 175.464 175.510 0.044 0.000 1.075 221 N CA 0.767 53.832 53.050 0.024 0.000 0.967 221 N CB 1.768 40.263 38.487 0.013 0.000 1.137 221 N HN 1.063 nan 8.380 nan 0.000 0.472 222 A N 1.721 124.568 122.820 0.046 0.000 2.517 222 A HA 0.659 4.921 4.320 -0.097 0.000 0.297 222 A C -0.719 176.898 177.584 0.054 0.000 1.050 222 A CA -0.771 51.310 52.037 0.073 0.000 0.694 222 A CB 0.932 19.992 19.000 0.101 0.000 1.277 222 A HN 0.671 nan 8.150 nan 0.000 0.400 223 I N -0.605 119.997 120.570 0.052 0.000 2.828 223 I HA 0.847 4.959 4.170 -0.097 0.000 0.302 223 I C -0.753 175.398 176.117 0.057 0.000 1.101 223 I CA -1.186 60.112 61.300 -0.003 0.000 1.031 223 I CB 1.996 39.941 38.000 -0.092 0.000 1.231 223 I HN 0.737 nan 8.210 nan 0.000 0.427 224 Y N 3.174 123.459 120.300 -0.024 0.000 2.361 224 Y HA 0.797 5.286 4.550 -0.102 0.000 0.332 224 Y C -1.069 174.819 175.900 -0.020 0.000 1.101 224 Y CA -1.588 56.500 58.100 -0.020 0.000 1.137 224 Y CB 1.225 39.645 38.460 -0.067 0.000 1.207 224 Y HN 0.490 nan 8.280 nan 0.000 0.463 225 L N 4.821 126.093 121.223 0.082 0.000 2.679 225 L HA 0.662 4.944 4.340 -0.097 0.000 0.238 225 L C 0.511 177.428 176.870 0.079 0.000 1.330 225 L CA 0.261 55.106 54.840 0.009 0.000 0.935 225 L CB -0.103 41.966 42.059 0.017 0.000 1.243 225 L HN 1.160 nan 8.230 nan 0.000 0.484 226 A N 0.691 123.598 122.820 0.145 0.000 6.204 226 A HA -0.117 4.145 4.320 -0.097 0.000 0.272 226 A C 0.313 177.954 177.584 0.096 0.000 2.040 226 A CA 1.166 53.282 52.037 0.131 0.000 0.717 226 A CB -0.582 18.454 19.000 0.059 0.000 1.126 226 A HN 0.625 nan 8.150 nan 0.000 0.378 227 E N 0.461 120.689 120.200 0.047 0.000 2.378 227 E HA 0.801 5.092 4.350 -0.097 0.000 0.265 227 E C -0.609 176.005 176.600 0.023 0.000 0.932 227 E CA -0.884 55.539 56.400 0.039 0.000 0.795 227 E CB 1.344 31.052 29.700 0.014 0.000 1.296 227 E HN 0.761 nan 8.360 nan 0.000 0.438 228 R N 0.442 120.964 120.500 0.035 0.000 2.686 228 R HA 0.347 4.629 4.340 -0.097 0.000 0.286 228 R C -1.014 175.296 176.300 0.016 0.000 0.969 228 R CA -0.860 55.244 56.100 0.006 0.000 0.898 228 R CB 1.586 31.883 30.300 -0.004 0.000 1.183 228 R HN 0.529 nan 8.270 nan 0.000 0.456 229 D N 1.743 122.149 120.400 0.010 0.000 2.280 229 D HA 0.194 4.776 4.640 -0.097 0.000 0.236 229 D C -0.489 175.816 176.300 0.007 0.000 1.082 229 D CA -0.367 53.651 54.000 0.031 0.000 0.834 229 D CB 1.223 42.053 40.800 0.051 0.000 1.100 229 D HN 0.553 nan 8.370 nan 0.000 0.486 230 C N 3.058 122.330 119.300 -0.046 0.000 2.660 230 C HA 0.228 4.630 4.460 -0.097 0.000 0.265 230 C C 1.829 176.821 174.990 0.004 0.000 1.573 230 C CA -0.497 58.460 59.018 -0.101 0.000 1.751 230 C CB -1.142 26.390 27.740 -0.346 0.000 3.033 230 C HN 0.527 nan 8.230 nan 0.000 0.511 231 S N 0.796 116.548 115.700 0.087 0.000 2.414 231 S HA 0.062 4.474 4.470 -0.097 0.000 0.227 231 S C 1.109 175.769 174.600 0.100 0.000 1.022 231 S CA 0.835 59.106 58.200 0.118 0.000 0.958 231 S CB -0.114 63.158 63.200 0.121 0.000 0.797 231 S HN 0.572 nan 8.310 nan 0.000 0.493 232 M N 3.417 123.080 119.600 0.104 0.000 2.760 232 M HA 0.175 4.597 4.480 -0.097 0.000 0.314 232 M C -0.144 176.183 176.300 0.044 0.000 1.582 232 M CA 0.459 55.816 55.300 0.095 0.000 1.484 232 M CB -1.195 31.454 32.600 0.082 0.000 1.621 232 M HN 0.366 nan 8.290 nan 0.000 0.470 233 Q N 1.814 121.633 119.800 0.031 0.000 2.456 233 Q HA 0.772 5.054 4.340 -0.097 0.000 0.284 233 Q C -1.169 174.805 176.000 -0.044 0.000 1.061 233 Q CA -0.958 54.840 55.803 -0.009 0.000 0.799 233 Q CB 2.452 31.193 28.738 0.005 0.000 1.445 233 Q HN 0.504 nan 8.270 nan 0.000 0.411 234 R N 0.695 121.142 120.500 -0.087 0.000 2.538 234 R HA 0.501 4.783 4.340 -0.097 0.000 0.292 234 R C -0.855 175.378 176.300 -0.112 0.000 1.008 234 R CA -0.560 55.463 56.100 -0.129 0.000 0.896 234 R CB 0.924 31.073 30.300 -0.252 0.000 1.187 234 R HN 0.831 nan 8.270 nan 0.000 0.440 235 R N 3.918 124.367 120.500 -0.085 0.000 3.333 235 R HA -0.208 4.074 4.340 -0.097 0.000 0.256 235 R C -0.615 175.752 176.300 0.112 0.000 1.010 235 R CA 1.160 57.262 56.100 0.002 0.000 0.680 235 R CB -1.787 28.517 30.300 0.007 0.000 1.102 235 R HN 0.962 nan 8.270 nan 0.000 0.440 236 H N -3.032 116.040 119.070 0.002 0.000 2.992 236 H HA -0.202 4.293 4.556 -0.102 0.000 0.266 236 H C 0.093 175.423 175.328 0.004 0.000 1.200 236 H CA 1.598 57.654 56.048 0.013 0.000 1.135 236 H CB -0.829 28.943 29.762 0.017 0.000 1.282 236 H HN 0.659 nan 8.280 nan 0.000 0.351 237 Q N 1.289 121.115 119.800 0.044 0.000 2.339 237 Q HA 0.322 4.604 4.340 -0.097 0.000 0.268 237 Q C -0.573 175.416 176.000 -0.018 0.000 1.027 237 Q CA -0.696 55.111 55.803 0.005 0.000 0.759 237 Q CB 1.267 29.986 28.738 -0.031 0.000 1.244 237 Q HN 0.193 nan 8.270 nan 0.000 0.464 238 K N 1.861 122.255 120.400 -0.010 0.000 2.436 238 K HA 0.077 4.339 4.320 -0.097 0.000 0.275 238 K C 0.200 176.784 176.600 -0.026 0.000 0.999 238 K CA -0.123 56.153 56.287 -0.019 0.000 0.980 238 K CB 1.213 33.689 32.500 -0.040 0.000 0.919 238 K HN 0.418 nan 8.250 nan 0.000 0.484 239 V N 1.767 121.670 119.914 -0.018 0.000 3.058 239 V HA 0.044 4.106 4.120 -0.097 0.000 0.233 239 V C -0.141 175.948 176.094 -0.008 0.000 1.255 239 V CA 0.107 62.400 62.300 -0.012 0.000 1.267 239 V CB 1.233 33.048 31.823 -0.014 0.000 1.049 239 V HN 0.445 nan 8.190 nan 0.000 0.486 240 V N 1.290 121.200 119.914 -0.006 0.000 2.656 240 V HA 0.619 4.681 4.120 -0.097 0.000 0.307 240 V C -1.126 174.987 176.094 0.032 0.000 1.051 240 V CA -0.575 61.728 62.300 0.005 0.000 0.893 240 V CB 1.910 33.712 31.823 -0.034 0.000 0.999 240 V HN 0.451 nan 8.190 nan 0.000 0.426 241 E N 2.620 122.840 120.200 0.034 0.000 2.256 241 E HA 0.725 5.017 4.350 -0.097 0.000 0.267 241 E C -0.904 175.732 176.600 0.061 0.000 0.892 241 E CA -0.810 55.605 56.400 0.026 0.000 0.775 241 E CB 2.418 32.103 29.700 -0.024 0.000 1.207 241 E HN 0.879 nan 8.360 nan 0.000 0.420 242 E N 0.295 120.527 120.200 0.055 0.000 2.383 242 E HA 0.846 5.138 4.350 -0.097 0.000 0.275 242 E C -1.558 175.000 176.600 -0.070 0.000 0.918 242 E CA -1.488 54.937 56.400 0.042 0.000 0.764 242 E CB 1.916 31.726 29.700 0.182 0.000 1.252 242 E HN 0.435 nan 8.360 nan 0.000 0.449 243 A N 2.375 125.052 122.820 -0.239 0.000 2.427 243 A HA 0.658 4.920 4.320 -0.097 0.000 0.298 243 A C -2.736 174.466 177.584 -0.636 0.000 1.036 243 A CA -1.566 50.301 52.037 -0.283 0.000 0.701 243 A CB 1.517 20.440 19.000 -0.128 0.000 1.250 243 A HN 0.547 nan 8.150 nan 0.000 0.412 244 P HA 0.392 nan 4.420 nan 0.000 0.293 244 P C -0.027 177.225 177.300 -0.081 0.000 1.298 244 P CA -0.116 62.891 63.100 -0.155 0.000 0.757 244 P CB 0.642 32.312 31.700 -0.049 0.000 1.262 245 A N 0.194 123.001 122.820 -0.022 0.000 2.320 245 A HA 0.484 4.746 4.320 -0.097 0.000 0.287 245 A C -2.197 175.389 177.584 0.004 0.000 1.181 245 A CA -1.573 50.461 52.037 -0.005 0.000 0.831 245 A CB -1.185 17.786 19.000 -0.049 0.000 1.102 245 A HN 0.329 nan 8.150 nan 0.000 0.513 246 P HA 0.285 nan 4.420 nan 0.000 0.263 246 P C 1.120 178.388 177.300 -0.053 0.000 1.195 246 P CA 1.729 64.813 63.100 -0.026 0.000 0.762 246 P CB 0.829 32.483 31.700 -0.078 0.000 0.799 247 G N 3.259 112.027 108.800 -0.053 0.000 2.308 247 G HA2 -0.199 3.703 3.960 -0.097 0.000 0.221 247 G HA3 -0.199 3.703 3.960 -0.097 0.000 0.221 247 G C 0.127 174.999 174.900 -0.046 0.000 1.032 247 G CA -0.528 44.548 45.100 -0.040 0.000 0.623 247 G HN 0.476 nan 8.290 nan 0.000 0.506 248 I N 3.890 124.407 120.570 -0.088 0.000 2.581 248 I HA 0.248 4.360 4.170 -0.097 0.000 0.285 248 I C 1.539 177.644 176.117 -0.020 0.000 1.129 248 I CA 0.640 61.888 61.300 -0.087 0.000 1.397 248 I CB -0.240 37.693 38.000 -0.111 0.000 1.399 248 I HN 0.440 nan 8.210 nan 0.000 0.537 249 T N 5.097 119.652 114.554 0.002 0.000 2.868 249 T HA 0.255 4.547 4.350 -0.097 0.000 0.292 249 T C -1.655 173.061 174.700 0.027 0.000 1.028 249 T CA -1.512 60.596 62.100 0.014 0.000 1.059 249 T CB 0.923 69.800 68.868 0.016 0.000 0.991 249 T HN 0.317 nan 8.240 nan 0.000 0.531 250 P HA -0.158 nan 4.420 nan 0.000 0.217 250 P C 1.645 178.975 177.300 0.050 0.000 1.148 250 P CA 1.068 64.195 63.100 0.046 0.000 0.828 250 P CB 0.059 31.786 31.700 0.045 0.000 0.783 251 E N -0.188 120.037 120.200 0.042 0.000 2.072 251 E HA -0.102 4.190 4.350 -0.097 0.000 0.190 251 E C 2.187 178.824 176.600 0.060 0.000 0.982 251 E CA 0.868 57.295 56.400 0.045 0.000 0.803 251 E CB -1.338 28.379 29.700 0.029 0.000 0.755 251 E HN 0.272 nan 8.360 nan 0.000 0.453 252 L N 0.818 122.076 121.223 0.059 0.000 2.046 252 L HA -0.141 4.140 4.340 -0.097 0.000 0.208 252 L C 3.118 180.038 176.870 0.083 0.000 1.077 252 L CA 1.431 56.338 54.840 0.111 0.000 0.747 252 L CB -0.317 41.829 42.059 0.144 0.000 0.896 252 L HN 0.115 nan 8.230 nan 0.000 0.432 253 R N 0.556 121.072 120.500 0.027 0.000 2.083 253 R HA -0.227 4.055 4.340 -0.097 0.000 0.237 253 R C 2.467 178.680 176.300 -0.145 0.000 1.137 253 R CA 2.058 58.132 56.100 -0.043 0.000 0.951 253 R CB -0.180 30.142 30.300 0.036 0.000 0.851 253 R HN 0.413 nan 8.270 nan 0.000 0.434 254 R N -1.230 119.242 120.500 -0.046 0.000 2.193 254 R HA -0.128 4.154 4.340 -0.097 0.000 0.213 254 R C 2.069 178.250 176.300 -0.199 0.000 1.055 254 R CA 1.168 57.209 56.100 -0.099 0.000 0.995 254 R CB -0.821 29.530 30.300 0.085 0.000 0.893 254 R HN 0.326 nan 8.270 nan 0.000 0.459 255 Y N 1.523 121.696 120.300 -0.212 0.000 2.070 255 Y HA -0.228 4.264 4.550 -0.097 0.000 0.280 255 Y C 2.055 177.745 175.900 -0.350 0.000 1.148 255 Y CA 1.876 59.849 58.100 -0.210 0.000 1.125 255 Y CB -0.161 38.228 38.460 -0.118 0.000 0.975 255 Y HN 0.084 nan 8.280 nan 0.000 0.492 256 I N 0.686 121.005 120.570 -0.419 0.000 2.500 256 I HA 0.004 4.116 4.170 -0.097 0.000 0.252 256 I C 2.398 178.034 176.117 -0.803 0.000 1.142 256 I CA 1.513 62.366 61.300 -0.745 0.000 1.451 256 I CB -0.901 36.383 38.000 -1.192 0.000 1.093 256 I HN 0.357 nan 8.210 nan 0.000 0.430 257 G N -0.271 107.969 108.800 -0.933 0.000 2.421 257 G HA2 -0.241 3.661 3.960 -0.097 0.000 0.216 257 G HA3 -0.241 3.661 3.960 -0.097 0.000 0.216 257 G C 1.561 175.762 174.900 -1.164 0.000 1.171 257 G CA 0.777 44.973 45.100 -1.508 0.000 0.775 257 G HN 0.462 nan 8.290 nan 0.000 0.543 258 E N -0.059 119.645 120.200 -0.827 0.000 2.153 258 E HA -0.059 4.233 4.350 -0.097 0.000 0.194 258 E C 2.716 179.105 176.600 -0.352 0.000 0.988 258 E CA 0.454 56.633 56.400 -0.369 0.000 0.811 258 E CB -0.050 29.507 29.700 -0.238 0.000 0.746 258 E HN 0.304 nan 8.360 nan 0.000 0.466 259 R N -0.205 120.009 120.500 -0.477 0.000 2.115 259 R HA -0.062 4.220 4.340 -0.097 0.000 0.230 259 R C 2.285 178.316 176.300 -0.448 0.000 1.111 259 R CA 1.121 56.962 56.100 -0.432 0.000 0.976 259 R CB -0.158 29.844 30.300 -0.497 0.000 0.870 259 R HN 0.234 nan 8.270 nan 0.000 0.445 260 C N -0.508 118.453 119.300 -0.564 0.000 2.457 260 C HA 0.086 4.487 4.460 -0.097 0.000 0.278 260 C C 2.806 177.520 174.990 -0.459 0.000 1.309 260 C CA 0.520 59.040 59.018 -0.831 0.000 1.735 260 C CB -0.728 26.477 27.740 -0.891 0.000 1.992 260 C HN 0.577 nan 8.230 nan 0.000 0.493 261 A N 1.855 124.542 122.820 -0.222 0.000 1.902 261 A HA -0.225 4.037 4.320 -0.097 0.000 0.217 261 A C 2.162 179.719 177.584 -0.045 0.000 1.181 261 A CA 2.108 54.125 52.037 -0.034 0.000 0.623 261 A CB -0.548 18.502 19.000 0.084 0.000 0.818 261 A HN 0.798 nan 8.150 nan 0.000 0.443 262 K N -0.438 119.901 120.400 -0.102 0.000 2.228 262 K HA 0.247 4.509 4.320 -0.097 0.000 0.202 262 K C 1.911 178.468 176.600 -0.071 0.000 1.051 262 K CA 1.161 57.402 56.287 -0.076 0.000 0.960 262 K CB -0.383 32.062 32.500 -0.093 0.000 0.743 262 K HN 0.212 nan 8.250 nan 0.000 0.458 263 A N 1.290 124.034 122.820 -0.127 0.000 1.940 263 A HA -0.138 4.124 4.320 -0.097 0.000 0.219 263 A C 2.303 179.914 177.584 0.046 0.000 1.176 263 A CA 1.552 53.539 52.037 -0.083 0.000 0.631 263 A CB -1.075 17.809 19.000 -0.193 0.000 0.814 263 A HN 0.576 nan 8.150 nan 0.000 0.446 264 C N -1.396 117.957 119.300 0.088 0.000 2.446 264 C HA -0.053 4.349 4.460 -0.097 0.000 0.277 264 C C 2.737 177.812 174.990 0.141 0.000 1.275 264 C CA 1.017 60.145 59.018 0.183 0.000 1.727 264 C CB -1.214 26.651 27.740 0.208 0.000 2.010 264 C HN 0.473 nan 8.230 nan 0.000 0.486 265 V N 1.319 121.280 119.914 0.077 0.000 2.343 265 V HA -0.209 3.853 4.120 -0.097 0.000 0.247 265 V C 2.060 178.179 176.094 0.042 0.000 1.051 265 V CA 2.284 64.615 62.300 0.052 0.000 1.036 265 V CB -0.722 31.115 31.823 0.024 0.000 0.654 265 V HN 0.473 nan 8.190 nan 0.000 0.451 266 D N 0.414 120.831 120.400 0.029 0.000 2.117 266 D HA -0.107 4.475 4.640 -0.097 0.000 0.197 266 D C 1.877 178.197 176.300 0.033 0.000 0.987 266 D CA 1.799 55.810 54.000 0.017 0.000 0.829 266 D CB -0.234 40.563 40.800 -0.006 0.000 0.961 266 D HN 0.659 nan 8.370 nan 0.000 0.460 267 I N -3.485 117.122 120.570 0.062 0.000 3.684 267 I HA 0.309 4.421 4.170 -0.097 0.000 0.304 267 I C 1.126 177.300 176.117 0.096 0.000 1.278 267 I CA 0.451 61.798 61.300 0.078 0.000 1.272 267 I CB -0.094 37.967 38.000 0.100 0.000 1.029 267 I HN 0.003 nan 8.210 nan 0.000 0.458 268 G N 1.410 110.266 108.800 0.094 0.000 2.221 268 G HA2 -0.365 3.537 3.960 -0.097 0.000 0.265 268 G HA3 -0.365 3.537 3.960 -0.097 0.000 0.265 268 G C 0.069 175.024 174.900 0.092 0.000 1.041 268 G CA 0.315 45.459 45.100 0.074 0.000 0.807 268 G HN 0.669 nan 8.290 nan 0.000 0.502 269 Y N 0.352 120.673 120.300 0.034 0.000 2.683 269 Y HA 0.376 4.876 4.550 -0.084 0.000 0.340 269 Y C 1.007 176.926 175.900 0.032 0.000 1.245 269 Y CA 0.553 58.676 58.100 0.037 0.000 1.485 269 Y CB 0.480 38.977 38.460 0.061 0.000 1.328 269 Y HN 0.370 nan 8.280 nan 0.000 0.603 270 R N 3.842 123.953 120.500 -0.649 0.000 2.515 270 R HA 0.529 4.811 4.340 -0.097 0.000 0.291 270 R C -0.478 175.536 176.300 -0.476 0.000 1.046 270 R CA 0.285 56.165 56.100 -0.367 0.000 0.914 270 R CB 0.971 31.136 30.300 -0.224 0.000 1.191 270 R HN 1.032 nan 8.270 nan 0.000 0.435 271 G N 2.018 110.718 108.800 -0.167 0.000 2.447 271 G HA2 0.056 3.958 3.960 -0.097 0.000 0.220 271 G HA3 0.056 3.958 3.960 -0.097 0.000 0.220 271 G C -1.207 173.782 174.900 0.148 0.000 1.261 271 G CA -0.445 44.614 45.100 -0.068 0.000 1.000 271 G HN 0.806 nan 8.290 nan 0.000 0.515 272 A N -0.366 122.530 122.820 0.127 0.000 2.363 272 A HA 0.903 5.165 4.320 -0.097 0.000 0.270 272 A C 0.776 178.537 177.584 0.294 0.000 1.121 272 A CA 1.107 53.252 52.037 0.180 0.000 0.800 272 A CB 0.883 19.930 19.000 0.078 0.000 1.052 272 A HN 2.491 nan 8.150 nan 0.000 0.493 273 G N -0.104 108.816 108.800 0.199 0.000 2.704 273 G HA2 0.594 4.496 3.960 -0.097 0.000 0.293 273 G HA3 0.594 4.496 3.960 -0.097 0.000 0.293 273 G C -1.090 173.765 174.900 -0.076 0.000 1.421 273 G CA -0.385 44.704 45.100 -0.018 0.000 0.870 273 G HN 0.719 nan 8.290 nan 0.000 0.492 274 T N 0.999 115.460 114.554 -0.155 0.000 2.881 274 T HA 0.459 4.751 4.350 -0.097 0.000 0.291 274 T C -1.080 173.531 174.700 -0.149 0.000 0.990 274 T CA -0.166 61.909 62.100 -0.041 0.000 0.976 274 T CB 0.778 69.662 68.868 0.025 0.000 0.970 274 T HN 0.276 nan 8.240 nan 0.000 0.438 275 F N 2.489 122.474 119.950 0.058 0.000 2.421 275 F HA 0.302 4.858 4.527 0.048 0.000 0.358 275 F C 1.182 176.990 175.800 0.013 0.000 1.115 275 F CA -0.702 57.334 58.000 0.061 0.000 1.160 275 F CB 0.694 39.784 39.000 0.149 0.000 1.123 275 F HN 0.418 nan 8.300 nan 0.000 0.508 276 E N 4.248 124.428 120.200 -0.032 0.000 2.146 276 E HA 0.348 4.640 4.350 -0.097 0.000 0.282 276 E C -1.122 175.350 176.600 -0.212 0.000 0.989 276 E CA -0.409 56.001 56.400 0.016 0.000 0.799 276 E CB 1.158 30.889 29.700 0.052 0.000 1.088 276 E HN 0.347 nan 8.360 nan 0.000 0.397 277 F N 1.756 121.869 119.950 0.272 0.000 2.538 277 F HA 0.398 4.887 4.527 -0.063 0.000 0.325 277 F C 0.118 176.092 175.800 0.291 0.000 1.066 277 F CA -0.955 57.237 58.000 0.320 0.000 0.946 277 F CB 1.084 40.388 39.000 0.506 0.000 1.199 277 F HN 0.176 nan 8.300 nan 0.000 0.473 278 L N 2.548 124.050 121.223 0.464 0.000 2.275 278 L HA 0.362 4.644 4.340 -0.097 0.000 0.288 278 L C -1.053 176.105 176.870 0.481 0.000 1.046 278 L CA -0.469 54.578 54.840 0.345 0.000 0.805 278 L CB 1.130 43.293 42.059 0.174 0.000 1.193 278 L HN 0.525 nan 8.230 nan 0.000 0.426 279 F N 3.717 123.766 119.950 0.164 0.000 2.426 279 F HA 0.465 4.932 4.527 -0.100 0.000 0.348 279 F C -0.103 175.695 175.800 -0.004 0.000 1.124 279 F CA -0.173 57.812 58.000 -0.025 0.000 1.008 279 F CB 1.049 39.935 39.000 -0.189 0.000 1.139 279 F HN 0.453 nan 8.300 nan 0.000 0.452 280 E N 4.562 124.476 120.200 -0.475 0.000 2.335 280 E HA 0.203 4.495 4.350 -0.097 0.000 0.280 280 E C -0.734 175.609 176.600 -0.429 0.000 0.918 280 E CA -0.634 55.566 56.400 -0.333 0.000 0.765 280 E CB 1.205 30.833 29.700 -0.120 0.000 1.218 280 E HN 0.724 nan 8.360 nan 0.000 0.425 281 N N 2.054 120.547 118.700 -0.345 0.000 2.708 281 N HA -0.242 4.440 4.740 -0.097 0.000 0.249 281 N C 0.527 175.814 175.510 -0.370 0.000 1.097 281 N CA 1.612 54.505 53.050 -0.262 0.000 0.710 281 N CB -1.300 37.105 38.487 -0.138 0.000 1.032 281 N HN 0.953 nan 8.380 nan 0.000 0.551 282 G N -1.454 106.925 108.800 -0.701 0.000 2.148 282 G HA2 -0.302 3.599 3.960 -0.097 0.000 0.254 282 G HA3 -0.302 3.599 3.960 -0.097 0.000 0.254 282 G C -0.322 174.195 174.900 -0.638 0.000 0.981 282 G CA 0.642 45.386 45.100 -0.594 0.000 0.670 282 G HN 0.464 nan 8.290 nan 0.000 0.528 283 E N -0.775 118.902 120.200 -0.872 0.000 2.256 283 E HA 0.655 4.947 4.350 -0.097 0.000 0.267 283 E C -0.679 175.502 176.600 -0.699 0.000 0.892 283 E CA -0.794 55.243 56.400 -0.606 0.000 0.775 283 E CB 1.398 30.811 29.700 -0.478 0.000 1.207 283 E HN 0.125 nan 8.360 nan 0.000 0.420 284 F N 1.297 121.064 119.950 -0.306 0.000 2.404 284 F HA 0.345 4.814 4.527 -0.097 0.000 0.339 284 F C -0.290 175.357 175.800 -0.256 0.000 1.105 284 F CA -0.548 57.400 58.000 -0.087 0.000 1.087 284 F CB 0.890 39.803 39.000 -0.146 0.000 1.143 284 F HN 0.295 nan 8.300 nan 0.000 0.491 285 Y N 3.327 123.996 120.300 0.616 0.000 2.322 285 Y HA 0.241 4.730 4.550 -0.103 0.000 0.324 285 Y C -0.422 175.786 175.900 0.513 0.000 1.027 285 Y CA -1.333 57.054 58.100 0.480 0.000 1.179 285 Y CB 1.000 39.602 38.460 0.236 0.000 1.136 285 Y HN 0.480 nan 8.280 nan 0.000 0.449 286 F N 4.439 124.641 119.950 0.420 0.000 2.578 286 F HA 0.110 4.554 4.527 -0.138 0.000 0.376 286 F C 0.071 175.869 175.800 -0.005 0.000 1.085 286 F CA 0.490 58.432 58.000 -0.097 0.000 1.260 286 F CB 0.517 39.435 39.000 -0.135 0.000 1.095 286 F HN 0.497 nan 8.300 nan 0.000 0.573 287 I N 3.294 123.296 120.570 -0.948 0.000 3.366 287 I HA 0.131 4.243 4.170 -0.097 0.000 0.267 287 I C 0.031 175.594 176.117 -0.923 0.000 1.149 287 I CA 0.822 61.736 61.300 -0.644 0.000 1.436 287 I CB -0.342 37.464 38.000 -0.323 0.000 1.379 287 I HN 0.760 nan 8.210 nan 0.000 0.460 288 E N 0.193 119.677 120.200 -1.192 0.000 2.416 288 E HA 0.338 4.630 4.350 -0.097 0.000 0.280 288 E C -1.222 175.118 176.600 -0.435 0.000 1.055 288 E CA -0.693 55.278 56.400 -0.716 0.000 0.825 288 E CB 2.283 31.807 29.700 -0.294 0.000 1.312 288 E HN -0.028 nan 8.360 nan 0.000 0.452 289 M N 2.197 121.746 119.600 -0.085 0.000 2.311 289 M HA 0.406 4.828 4.480 -0.097 0.000 0.325 289 M C -1.551 174.678 176.300 -0.119 0.000 1.061 289 M CA -0.781 54.444 55.300 -0.124 0.000 0.957 289 M CB 1.501 33.964 32.600 -0.228 0.000 1.646 289 M HN 0.467 nan 8.290 nan 0.000 0.434 290 N N 3.397 122.022 118.700 -0.125 0.000 2.420 290 N HA 0.167 4.849 4.740 -0.097 0.000 0.249 290 N C -0.301 175.194 175.510 -0.025 0.000 1.033 290 N CA -0.034 52.988 53.050 -0.047 0.000 0.944 290 N CB 1.213 39.690 38.487 -0.016 0.000 1.113 290 N HN 0.598 nan 8.380 nan 0.000 0.502 291 T N 0.457 115.047 114.554 0.060 0.000 3.843 291 T HA 0.354 4.646 4.350 -0.097 0.000 0.227 291 T C 0.435 175.259 174.700 0.208 0.000 1.043 291 T CA -0.591 61.631 62.100 0.203 0.000 1.012 291 T CB -0.563 68.447 68.868 0.237 0.000 1.279 291 T HN 0.696 nan 8.240 nan 0.000 0.730 292 R N -1.064 119.536 120.500 0.167 0.000 2.829 292 R HA 0.558 4.840 4.340 -0.097 0.000 0.284 292 R C -1.561 174.808 176.300 0.115 0.000 1.006 292 R CA -1.217 54.964 56.100 0.135 0.000 0.844 292 R CB 0.135 30.529 30.300 0.156 0.000 1.309 292 R HN 0.122 nan 8.270 nan 0.000 0.494 293 I N 1.003 121.640 120.570 0.111 0.000 2.779 293 I HA 0.111 4.223 4.170 -0.097 0.000 0.285 293 I C -0.294 175.916 176.117 0.155 0.000 1.134 293 I CA 0.462 61.817 61.300 0.092 0.000 1.398 293 I CB 0.882 38.892 38.000 0.016 0.000 1.404 293 I HN 0.487 nan 8.210 nan 0.000 0.587 294 Q N 3.708 123.587 119.800 0.131 0.000 2.351 294 Q HA 0.330 4.612 4.340 -0.097 0.000 0.273 294 Q C 0.908 176.940 176.000 0.052 0.000 1.077 294 Q CA -0.887 54.938 55.803 0.038 0.000 0.843 294 Q CB 2.073 30.814 28.738 0.005 0.000 1.367 294 Q HN 0.537 nan 8.270 nan 0.000 0.449 295 V N 1.316 121.006 119.914 -0.373 0.000 2.277 295 V HA -0.314 3.748 4.120 -0.097 0.000 0.253 295 V C 1.837 177.877 176.094 -0.090 0.000 1.067 295 V CA 2.464 64.569 62.300 -0.325 0.000 1.047 295 V CB -0.557 30.996 31.823 -0.451 0.000 0.649 295 V HN 0.852 nan 8.190 nan 0.000 0.447 296 E N 0.900 121.049 120.200 -0.085 0.000 2.463 296 E HA -0.157 4.134 4.350 -0.097 0.000 0.191 296 E C 1.729 178.292 176.600 -0.062 0.000 1.083 296 E CA 0.546 56.896 56.400 -0.084 0.000 0.872 296 E CB -0.821 28.835 29.700 -0.073 0.000 0.966 296 E HN 0.926 nan 8.360 nan 0.000 0.491 297 H N 0.981 120.044 119.070 -0.013 0.000 2.422 297 H HA 0.015 4.510 4.556 -0.101 0.000 0.298 297 H C -0.964 174.369 175.328 0.009 0.000 1.098 297 H CA 1.024 57.078 56.048 0.010 0.000 1.315 297 H CB -1.658 28.123 29.762 0.033 0.000 1.382 297 H HN 0.171 nan 8.280 nan 0.000 0.523 298 P HA -0.133 nan 4.420 nan 0.000 0.218 298 P C 2.253 179.498 177.300 -0.092 0.000 1.148 298 P CA 1.856 64.796 63.100 -0.267 0.000 0.822 298 P CB -0.237 31.277 31.700 -0.310 0.000 0.784 299 V N -3.829 116.044 119.914 -0.068 0.000 2.515 299 V HA -0.191 3.871 4.120 -0.097 0.000 0.250 299 V C 1.880 177.968 176.094 -0.009 0.000 1.058 299 V CA 2.403 64.690 62.300 -0.022 0.000 1.064 299 V CB -2.219 29.589 31.823 -0.024 0.000 0.675 299 V HN 0.054 nan 8.190 nan 0.000 0.461 300 T N 0.366 114.920 114.554 0.001 0.000 2.857 300 T HA -0.092 4.200 4.350 -0.097 0.000 0.266 300 T C 1.804 176.516 174.700 0.021 0.000 1.048 300 T CA 1.821 63.933 62.100 0.020 0.000 1.139 300 T CB -0.267 68.630 68.868 0.049 0.000 0.874 300 T HN 0.682 nan 8.240 nan 0.000 0.455 301 E N 0.807 121.020 120.200 0.022 0.000 2.077 301 E HA -0.086 4.206 4.350 -0.097 0.000 0.193 301 E C 2.230 178.810 176.600 -0.035 0.000 0.989 301 E CA 0.923 57.331 56.400 0.013 0.000 0.800 301 E CB -0.138 29.583 29.700 0.034 0.000 0.746 301 E HN 0.353 nan 8.360 nan 0.000 0.452 302 M N 0.438 120.008 119.600 -0.049 0.000 2.159 302 M HA -0.123 4.299 4.480 -0.097 0.000 0.263 302 M C 2.558 178.774 176.300 -0.140 0.000 1.063 302 M CA 1.361 56.577 55.300 -0.140 0.000 1.110 302 M CB -0.947 31.640 32.600 -0.020 0.000 1.374 302 M HN 0.231 nan 8.290 nan 0.000 0.411 303 I N -2.571 118.013 120.570 0.023 0.000 3.603 303 I HA 0.029 4.141 4.170 -0.097 0.000 0.297 303 I C 1.738 177.885 176.117 0.051 0.000 1.269 303 I CA 1.081 62.442 61.300 0.102 0.000 1.361 303 I CB -0.425 37.630 38.000 0.092 0.000 1.063 303 I HN 0.222 nan 8.210 nan 0.000 0.448 304 T N -3.481 111.081 114.554 0.012 0.000 2.969 304 T HA 0.448 4.740 4.350 -0.097 0.000 0.250 304 T C 1.663 176.363 174.700 -0.001 0.000 1.021 304 T CA 0.521 62.627 62.100 0.010 0.000 1.003 304 T CB 0.501 69.367 68.868 -0.004 0.000 1.040 304 T HN 0.576 nan 8.240 nan 0.000 0.492 305 G N 1.102 109.887 108.800 -0.025 0.000 2.176 305 G HA2 -0.227 3.675 3.960 -0.097 0.000 0.253 305 G HA3 -0.227 3.675 3.960 -0.097 0.000 0.253 305 G C 0.060 174.952 174.900 -0.013 0.000 0.979 305 G CA 0.010 45.092 45.100 -0.030 0.000 0.641 305 G HN 0.731 nan 8.290 nan 0.000 0.530 306 V N 1.731 121.643 119.914 -0.004 0.000 2.461 306 V HA 0.389 4.450 4.120 -0.097 0.000 0.275 306 V C 0.260 176.367 176.094 0.022 0.000 1.047 306 V CA -0.575 61.728 62.300 0.006 0.000 0.955 306 V CB 1.763 33.589 31.823 0.004 0.000 0.988 306 V HN 0.323 nan 8.190 nan 0.000 0.471 307 D N 4.407 124.820 120.400 0.022 0.000 2.393 307 D HA 0.188 4.770 4.640 -0.097 0.000 0.232 307 D C 0.908 177.229 176.300 0.036 0.000 1.192 307 D CA 0.004 54.025 54.000 0.035 0.000 0.882 307 D CB 1.240 42.055 40.800 0.025 0.000 1.038 307 D HN 0.456 nan 8.370 nan 0.000 0.499 308 L N 4.043 125.300 121.223 0.056 0.000 2.156 308 L HA -0.141 4.141 4.340 -0.097 0.000 0.208 308 L C 2.129 178.990 176.870 -0.014 0.000 1.095 308 L CA 0.437 55.293 54.840 0.027 0.000 0.770 308 L CB -0.073 42.014 42.059 0.046 0.000 0.914 308 L HN 0.519 nan 8.230 nan 0.000 0.439 309 I N -0.095 120.457 120.570 -0.029 0.000 2.202 309 I HA -0.236 3.876 4.170 -0.097 0.000 0.242 309 I C 2.421 178.546 176.117 0.014 0.000 1.091 309 I CA 1.434 62.723 61.300 -0.018 0.000 1.368 309 I CB -1.027 36.947 38.000 -0.044 0.000 1.058 309 I HN 0.267 nan 8.210 nan 0.000 0.410 310 K N 0.621 121.027 120.400 0.011 0.000 2.063 310 K HA -0.188 4.074 4.320 -0.097 0.000 0.208 310 K C 1.993 178.596 176.600 0.005 0.000 1.048 310 K CA 1.149 57.442 56.287 0.010 0.000 0.928 310 K CB -0.018 32.488 32.500 0.010 0.000 0.713 310 K HN 0.275 nan 8.250 nan 0.000 0.442 311 E N 1.025 121.228 120.200 0.005 0.000 2.077 311 E HA -0.194 4.098 4.350 -0.097 0.000 0.193 311 E C 2.045 178.639 176.600 -0.010 0.000 0.989 311 E CA 1.115 57.515 56.400 0.000 0.000 0.800 311 E CB -0.159 29.545 29.700 0.007 0.000 0.746 311 E HN 0.372 nan 8.360 nan 0.000 0.452 312 Q N 0.120 119.911 119.800 -0.015 0.000 2.112 312 Q HA -0.146 4.136 4.340 -0.097 0.000 0.206 312 Q C 2.426 178.389 176.000 -0.062 0.000 0.987 312 Q CA 1.172 56.946 55.803 -0.049 0.000 0.858 312 Q CB -0.167 28.542 28.738 -0.048 0.000 0.905 312 Q HN 0.280 nan 8.270 nan 0.000 0.420 313 L N -0.371 120.837 121.223 -0.024 0.000 2.109 313 L HA -0.131 4.151 4.340 -0.097 0.000 0.207 313 L C 2.424 179.282 176.870 -0.021 0.000 1.086 313 L CA 0.898 55.727 54.840 -0.018 0.000 0.760 313 L CB -0.256 41.810 42.059 0.012 0.000 0.910 313 L HN 0.103 nan 8.230 nan 0.000 0.437 314 R N 0.125 120.616 120.500 -0.016 0.000 2.075 314 R HA -0.071 4.211 4.340 -0.097 0.000 0.232 314 R C 2.298 178.586 176.300 -0.020 0.000 1.126 314 R CA 1.218 57.310 56.100 -0.013 0.000 0.963 314 R CB -0.333 29.962 30.300 -0.008 0.000 0.858 314 R HN 0.282 nan 8.270 nan 0.000 0.435 315 I N 0.657 121.210 120.570 -0.028 0.000 2.226 315 I HA -0.263 3.849 4.170 -0.097 0.000 0.245 315 I C 2.579 178.669 176.117 -0.046 0.000 1.100 315 I CA 1.276 62.555 61.300 -0.035 0.000 1.374 315 I CB -0.360 37.615 38.000 -0.040 0.000 1.057 315 I HN 0.189 nan 8.210 nan 0.000 0.413 316 A N 0.628 123.411 122.820 -0.062 0.000 1.940 316 A HA -0.135 4.127 4.320 -0.097 0.000 0.219 316 A C 2.355 179.918 177.584 -0.035 0.000 1.176 316 A CA 1.759 53.758 52.037 -0.065 0.000 0.631 316 A CB -0.760 18.183 19.000 -0.094 0.000 0.814 316 A HN 0.435 nan 8.150 nan 0.000 0.446 317 A N -1.744 121.061 122.820 -0.026 0.000 2.235 317 A HA 0.398 4.660 4.320 -0.097 0.000 0.208 317 A C 1.726 179.301 177.584 -0.014 0.000 1.172 317 A CA 1.201 53.229 52.037 -0.015 0.000 0.786 317 A CB -1.071 17.923 19.000 -0.009 0.000 0.804 317 A HN 1.935 nan 8.150 nan 0.000 0.479 318 G N -1.307 107.481 108.800 -0.019 0.000 2.132 318 G HA2 -0.237 3.665 3.960 -0.097 0.000 0.234 318 G HA3 -0.237 3.665 3.960 -0.097 0.000 0.234 318 G C -0.040 174.852 174.900 -0.013 0.000 0.989 318 G CA 0.233 45.323 45.100 -0.016 0.000 0.676 318 G HN 0.625 nan 8.290 nan 0.000 0.522 319 Q N 1.052 120.845 119.800 -0.013 0.000 2.261 319 Q HA 0.439 4.721 4.340 -0.097 0.000 0.252 319 Q C -1.940 174.055 176.000 -0.009 0.000 0.915 319 Q CA -1.685 54.112 55.803 -0.010 0.000 0.915 319 Q CB 1.684 30.417 28.738 -0.008 0.000 1.204 319 Q HN 0.307 nan 8.270 nan 0.000 0.421 320 P HA 0.019 nan 4.420 nan 0.000 0.274 320 P C -0.525 176.773 177.300 -0.004 0.000 1.246 320 P CA -0.275 62.822 63.100 -0.004 0.000 0.795 320 P CB 0.725 32.423 31.700 -0.004 0.000 1.006 321 L N 1.473 122.696 121.223 -0.001 0.000 2.615 321 L HA -0.062 4.220 4.340 -0.097 0.000 0.271 321 L C 1.828 178.694 176.870 -0.007 0.000 1.183 321 L CA 0.205 55.044 54.840 -0.003 0.000 0.933 321 L CB -0.181 41.877 42.059 -0.001 0.000 1.199 321 L HN 0.484 nan 8.230 nan 0.000 0.487 322 S N 3.219 118.915 115.700 -0.008 0.000 2.414 322 S HA 0.068 4.480 4.470 -0.097 0.000 0.227 322 S C 0.734 175.326 174.600 -0.014 0.000 1.022 322 S CA 0.112 58.307 58.200 -0.009 0.000 0.958 322 S CB -0.182 63.014 63.200 -0.006 0.000 0.797 322 S HN 0.468 nan 8.310 nan 0.000 0.493 323 I N 2.287 122.845 120.570 -0.020 0.000 2.496 323 I HA 0.252 4.364 4.170 -0.097 0.000 0.285 323 I C 0.018 176.107 176.117 -0.045 0.000 1.080 323 I CA -0.380 60.900 61.300 -0.033 0.000 1.404 323 I CB 0.592 38.568 38.000 -0.041 0.000 1.403 323 I HN -0.068 nan 8.210 nan 0.000 0.539 324 K N 3.794 124.161 120.400 -0.055 0.000 2.098 324 K HA 0.208 4.470 4.320 -0.097 0.000 0.258 324 K C 0.544 177.074 176.600 -0.116 0.000 0.973 324 K CA -0.560 55.687 56.287 -0.066 0.000 0.898 324 K CB 1.048 33.520 32.500 -0.048 0.000 1.057 324 K HN 0.345 nan 8.250 nan 0.000 0.447 325 Q N 1.893 121.615 119.800 -0.130 0.000 2.135 325 Q HA -0.248 4.034 4.340 -0.097 0.000 0.204 325 Q C 1.081 176.939 176.000 -0.238 0.000 0.981 325 Q CA 2.154 57.829 55.803 -0.213 0.000 0.856 325 Q CB -0.032 28.600 28.738 -0.177 0.000 0.902 325 Q HN 0.731 nan 8.270 nan 0.000 0.425 326 E N -0.585 119.520 120.200 -0.158 0.000 2.267 326 E HA -0.218 4.074 4.350 -0.097 0.000 0.197 326 E C 1.240 177.695 176.600 -0.243 0.000 0.998 326 E CA 1.422 57.733 56.400 -0.148 0.000 0.830 326 E CB -0.197 29.470 29.700 -0.055 0.000 0.751 326 E HN 0.517 nan 8.360 nan 0.000 0.491 327 E N 0.756 120.822 120.200 -0.224 0.000 2.474 327 E HA 0.067 4.359 4.350 -0.097 0.000 0.194 327 E C -0.334 176.054 176.600 -0.352 0.000 1.041 327 E CA -0.080 56.205 56.400 -0.192 0.000 0.874 327 E CB 0.841 30.506 29.700 -0.057 0.000 0.914 327 E HN 0.034 nan 8.360 nan 0.000 0.498 328 V N 2.179 121.828 119.914 -0.442 0.000 2.408 328 V HA 0.116 4.178 4.120 -0.097 0.000 0.267 328 V C -0.584 175.205 176.094 -0.508 0.000 1.047 328 V CA -0.098 61.983 62.300 -0.366 0.000 0.937 328 V CB 0.105 31.735 31.823 -0.322 0.000 0.999 328 V HN 0.186 nan 8.190 nan 0.000 0.472 329 H N 2.057 121.099 119.070 -0.046 0.000 2.589 329 H HA 0.521 5.020 4.556 -0.095 0.000 0.351 329 H C -0.540 174.786 175.328 -0.003 0.000 1.074 329 H CA -0.789 55.247 56.048 -0.020 0.000 1.203 329 H CB 1.913 31.671 29.762 -0.007 0.000 1.558 329 H HN 0.435 nan 8.280 nan 0.000 0.522 330 V N 4.364 124.349 119.914 0.118 0.000 2.455 330 V HA 0.283 4.345 4.120 -0.097 0.000 0.273 330 V C 0.156 176.314 176.094 0.106 0.000 1.045 330 V CA -0.006 62.348 62.300 0.089 0.000 0.976 330 V CB 0.236 32.097 31.823 0.064 0.000 0.993 330 V HN 0.712 nan 8.190 nan 0.000 0.475 331 R N 3.372 123.945 120.500 0.122 0.000 2.575 331 R HA 0.660 4.942 4.340 -0.097 0.000 0.293 331 R C 0.543 176.973 176.300 0.218 0.000 0.983 331 R CA 0.214 56.400 56.100 0.144 0.000 0.887 331 R CB 1.933 32.318 30.300 0.142 0.000 1.184 331 R HN 1.018 nan 8.270 nan 0.000 0.445 332 G N 1.421 110.294 108.800 0.123 0.000 2.569 332 G HA2 -0.324 3.578 3.960 -0.097 0.000 0.259 332 G HA3 -0.324 3.578 3.960 -0.097 0.000 0.259 332 G C -0.978 173.928 174.900 0.010 0.000 1.263 332 G CA 0.181 45.267 45.100 -0.023 0.000 0.928 332 G HN 0.759 nan 8.290 nan 0.000 0.572 333 H N -0.929 117.964 119.070 -0.295 0.000 3.038 333 H HA 0.664 5.164 4.556 -0.094 0.000 0.362 333 H C -0.187 175.069 175.328 -0.120 0.000 1.167 333 H CA 0.384 56.346 56.048 -0.144 0.000 1.197 333 H CB 1.487 31.156 29.762 -0.155 0.000 1.840 333 H HN 1.428 nan 8.280 nan 0.000 0.540 334 A N 3.491 126.268 122.820 -0.071 0.000 2.414 334 A HA 0.687 4.949 4.320 -0.097 0.000 0.306 334 A C -1.457 176.174 177.584 0.079 0.000 1.054 334 A CA -0.584 51.503 52.037 0.084 0.000 0.724 334 A CB 1.451 20.527 19.000 0.127 0.000 1.267 334 A HN 0.409 nan 8.150 nan 0.000 0.418 335 V N 1.609 121.606 119.914 0.138 0.000 2.540 335 V HA 0.532 4.593 4.120 -0.097 0.000 0.302 335 V C -0.186 175.972 176.094 0.106 0.000 1.035 335 V CA -0.515 61.878 62.300 0.155 0.000 0.873 335 V CB 1.692 33.650 31.823 0.225 0.000 0.992 335 V HN 0.977 nan 8.190 nan 0.000 0.428 336 E N 2.851 123.098 120.200 0.078 0.000 2.187 336 E HA 0.519 4.811 4.350 -0.097 0.000 0.268 336 E C -1.575 175.054 176.600 0.047 0.000 0.896 336 E CA -0.448 55.981 56.400 0.049 0.000 0.766 336 E CB 1.675 31.377 29.700 0.002 0.000 1.142 336 E HN 0.752 nan 8.360 nan 0.000 0.408 337 C N 4.616 123.951 119.300 0.057 0.000 2.298 337 C HA 0.454 4.856 4.460 -0.097 0.000 0.323 337 C C 0.073 175.097 174.990 0.057 0.000 1.284 337 C CA -0.760 58.289 59.018 0.051 0.000 1.577 337 C CB 0.226 28.005 27.740 0.065 0.000 2.249 337 C HN 0.722 nan 8.230 nan 0.000 0.497 338 R N 3.091 123.612 120.500 0.036 0.000 2.401 338 R HA 0.366 4.648 4.340 -0.097 0.000 0.299 338 R C -0.423 175.924 176.300 0.077 0.000 1.064 338 R CA -0.064 56.058 56.100 0.036 0.000 1.000 338 R CB 0.395 30.704 30.300 0.015 0.000 0.973 338 R HN 0.550 nan 8.270 nan 0.000 0.438 339 I N 3.554 124.182 120.570 0.096 0.000 2.312 339 I HA 0.196 4.308 4.170 -0.097 0.000 0.290 339 I C -0.256 175.932 176.117 0.119 0.000 1.008 339 I CA -0.568 60.819 61.300 0.146 0.000 1.226 339 I CB 0.834 38.990 38.000 0.259 0.000 1.371 339 I HN 0.566 nan 8.210 nan 0.000 0.468 340 N N 3.797 122.570 118.700 0.121 0.000 2.361 340 N HA 0.575 5.257 4.740 -0.097 0.000 0.302 340 N C -0.126 175.453 175.510 0.115 0.000 1.074 340 N CA -0.573 52.547 53.050 0.116 0.000 0.850 340 N CB 2.028 40.587 38.487 0.120 0.000 1.228 340 N HN 0.680 nan 8.380 nan 0.000 0.491 341 A N 2.146 125.029 122.820 0.105 0.000 2.915 341 A HA 0.275 4.537 4.320 -0.097 0.000 0.292 341 A C -0.248 177.384 177.584 0.080 0.000 1.632 341 A CA 0.062 52.151 52.037 0.086 0.000 1.337 341 A CB -0.799 18.247 19.000 0.077 0.000 1.111 341 A HN 0.779 nan 8.150 nan 0.000 0.569 342 E N 1.124 121.374 120.200 0.083 0.000 2.396 342 E HA 0.176 4.468 4.350 -0.097 0.000 0.280 342 E C -1.716 174.907 176.600 0.039 0.000 1.065 342 E CA -0.967 55.485 56.400 0.087 0.000 0.831 342 E CB 0.571 30.371 29.700 0.167 0.000 1.272 342 E HN 0.236 nan 8.360 nan 0.000 0.443 343 D N 2.334 122.722 120.400 -0.020 0.000 2.458 343 D HA 0.030 4.612 4.640 -0.097 0.000 0.243 343 D C -1.212 174.898 176.300 -0.317 0.000 1.146 343 D CA -1.427 52.493 54.000 -0.132 0.000 0.877 343 D CB 1.258 41.968 40.800 -0.149 0.000 1.176 343 D HN 0.232 nan 8.370 nan 0.000 0.461 344 P HA -0.081 nan 4.420 nan 0.000 0.226 344 P C 0.153 177.095 177.300 -0.596 0.000 1.153 344 P CA 1.082 63.994 63.100 -0.313 0.000 0.777 344 P CB 0.429 32.054 31.700 -0.126 0.000 0.794 345 N N -0.915 117.437 118.700 -0.580 0.000 2.499 345 N HA -0.030 4.652 4.740 -0.097 0.000 0.182 345 N C 1.654 176.793 175.510 -0.619 0.000 1.034 345 N CA 1.173 53.921 53.050 -0.503 0.000 0.882 345 N CB -0.299 38.049 38.487 -0.231 0.000 1.125 345 N HN 0.128 nan 8.380 nan 0.000 0.436 346 T N -2.701 111.547 114.554 -0.510 0.000 2.990 346 T HA 0.174 4.466 4.350 -0.097 0.000 0.249 346 T C 0.171 174.846 174.700 -0.041 0.000 1.039 346 T CA -0.185 61.796 62.100 -0.199 0.000 1.036 346 T CB -0.237 68.581 68.868 -0.084 0.000 0.994 346 T HN 0.152 nan 8.240 nan 0.000 0.489 347 F N -0.497 119.459 119.950 0.009 0.000 3.018 347 F HA -0.127 4.344 4.527 -0.093 0.000 0.287 347 F C 0.196 176.003 175.800 0.012 0.000 0.813 347 F CA -0.424 57.584 58.000 0.013 0.000 1.209 347 F CB -2.503 36.506 39.000 0.016 0.000 1.321 347 F HN 0.332 nan 8.300 nan 0.000 0.477 348 L N 3.396 124.669 121.223 0.084 0.000 2.462 348 L HA 0.378 4.660 4.340 -0.097 0.000 0.272 348 L C -1.786 175.115 176.870 0.052 0.000 1.166 348 L CA -1.235 53.638 54.840 0.055 0.000 0.880 348 L CB 0.138 42.206 42.059 0.015 0.000 1.142 348 L HN -0.267 nan 8.230 nan 0.000 0.473 349 P HA 0.015 nan 4.420 nan 0.000 0.266 349 P C -0.981 176.329 177.300 0.017 0.000 1.195 349 P CA 0.104 63.229 63.100 0.042 0.000 0.768 349 P CB 0.668 32.384 31.700 0.027 0.000 0.838 350 S N 3.091 118.803 115.700 0.020 0.000 2.060 350 S HA 0.359 4.771 4.470 -0.097 0.000 0.156 350 S C -2.438 172.159 174.600 -0.005 0.000 1.690 350 S CA -1.681 56.521 58.200 0.004 0.000 1.238 350 S CB -0.289 62.917 63.200 0.011 0.000 1.150 350 S HN 0.235 nan 8.310 nan 0.000 0.437 351 P HA 0.666 nan 4.420 nan 0.000 0.274 351 P C 0.381 177.642 177.300 -0.066 0.000 1.246 351 P CA 0.237 63.306 63.100 -0.051 0.000 0.795 351 P CB 0.981 32.623 31.700 -0.096 0.000 1.006 352 G N -0.491 108.255 108.800 -0.091 0.000 2.369 352 G HA2 0.049 3.951 3.960 -0.097 0.000 0.295 352 G HA3 0.049 3.951 3.960 -0.097 0.000 0.295 352 G C -1.549 173.281 174.900 -0.116 0.000 1.298 352 G CA -0.864 44.180 45.100 -0.093 0.000 0.940 352 G HN 0.662 nan 8.290 nan 0.000 0.536 353 K N 0.282 120.626 120.400 -0.094 0.000 2.339 353 K HA 0.484 4.746 4.320 -0.097 0.000 0.286 353 K C 0.332 176.899 176.600 -0.054 0.000 1.050 353 K CA -0.516 55.712 56.287 -0.098 0.000 0.956 353 K CB 0.202 32.664 32.500 -0.063 0.000 0.990 353 K HN 0.352 nan 8.250 nan 0.000 0.475 354 I N 5.160 125.695 120.570 -0.058 0.000 2.421 354 I HA -0.055 4.057 4.170 -0.097 0.000 0.291 354 I C 1.598 177.741 176.117 0.042 0.000 1.089 354 I CA -0.039 61.266 61.300 0.008 0.000 1.354 354 I CB 1.002 39.011 38.000 0.016 0.000 1.413 354 I HN 0.810 nan 8.210 nan 0.000 0.513 355 T N 3.008 117.595 114.554 0.055 0.000 3.051 355 T HA 0.101 4.393 4.350 -0.097 0.000 0.255 355 T C 0.823 175.577 174.700 0.090 0.000 1.085 355 T CA 0.071 62.207 62.100 0.061 0.000 1.109 355 T CB 0.245 69.137 68.868 0.040 0.000 0.921 355 T HN 0.558 nan 8.240 nan 0.000 0.488 356 R N -0.369 120.200 120.500 0.114 0.000 2.548 356 R HA 0.590 4.872 4.340 -0.097 0.000 0.280 356 R C -2.375 174.061 176.300 0.227 0.000 1.061 356 R CA -0.998 55.185 56.100 0.138 0.000 0.915 356 R CB 1.662 32.009 30.300 0.078 0.000 1.210 356 R HN 0.303 nan 8.270 nan 0.000 0.442 357 F N 3.527 123.522 119.950 0.074 0.000 2.557 357 F HA 0.428 4.897 4.527 -0.097 0.000 0.316 357 F C -1.600 174.262 175.800 0.103 0.000 1.141 357 F CA -0.611 57.432 58.000 0.072 0.000 0.922 357 F CB 1.639 40.690 39.000 0.086 0.000 1.194 357 F HN 0.700 nan 8.300 nan 0.000 0.443 358 H N 4.413 122.957 119.070 -0.876 0.000 2.840 358 H HA 0.711 5.210 4.556 -0.096 0.000 0.340 358 H C -1.139 173.497 175.328 -1.154 0.000 1.004 358 H CA -0.338 55.184 56.048 -0.876 0.000 1.288 358 H CB 1.712 31.231 29.762 -0.405 0.000 1.607 358 H HN 0.880 nan 8.280 nan 0.000 0.522 359 A N 6.198 128.117 122.820 -1.501 0.000 2.354 359 A HA 0.427 4.688 4.320 -0.097 0.000 0.269 359 A C -2.256 174.846 177.584 -0.803 0.000 1.109 359 A CA -1.377 49.939 52.037 -1.202 0.000 0.800 359 A CB -0.148 18.323 19.000 -0.883 0.000 1.045 359 A HN 0.628 nan 8.150 nan 0.000 0.489 360 P HA 0.355 nan 4.420 nan 0.000 0.272 360 P C 0.264 177.454 177.300 -0.183 0.000 1.223 360 P CA 0.263 63.189 63.100 -0.290 0.000 0.784 360 P CB 1.192 32.774 31.700 -0.197 0.000 0.923 361 G N -0.711 108.037 108.800 -0.086 0.000 3.211 361 G HA2 0.763 4.665 3.960 -0.097 0.000 0.262 361 G HA3 0.763 4.665 3.960 -0.097 0.000 0.262 361 G C -0.417 174.507 174.900 0.040 0.000 1.352 361 G CA -0.610 44.482 45.100 -0.014 0.000 1.004 361 G HN 0.819 nan 8.290 nan 0.000 0.559 362 G N -2.115 106.731 108.800 0.077 0.000 2.440 362 G HA2 0.373 4.275 3.960 -0.097 0.000 0.684 362 G HA3 0.373 4.275 3.960 -0.097 0.000 0.684 362 G C -0.826 174.201 174.900 0.211 0.000 1.309 362 G CA -0.472 44.702 45.100 0.125 0.000 0.931 362 G HN 1.295 nan 8.290 nan 0.000 0.612 363 F N 2.076 122.056 119.950 0.049 0.000 2.543 363 F HA 0.466 4.936 4.527 -0.095 0.000 0.375 363 F C 1.569 177.426 175.800 0.094 0.000 1.075 363 F CA 0.785 58.824 58.000 0.065 0.000 1.225 363 F CB 0.586 39.622 39.000 0.059 0.000 1.099 363 F HN 2.183 nan 8.300 nan 0.000 0.561 364 G N 3.873 112.650 108.800 -0.039 0.000 2.143 364 G HA2 -0.170 3.732 3.960 -0.097 0.000 0.248 364 G HA3 -0.170 3.732 3.960 -0.097 0.000 0.248 364 G C -0.619 174.313 174.900 0.055 0.000 0.991 364 G CA 0.111 45.157 45.100 -0.090 0.000 0.689 364 G HN 0.774 nan 8.290 nan 0.000 0.522 365 V N 0.726 120.696 119.914 0.094 0.000 2.384 365 V HA 0.698 4.760 4.120 -0.097 0.000 0.287 365 V C 0.504 176.677 176.094 0.131 0.000 1.020 365 V CA -0.655 61.711 62.300 0.111 0.000 0.850 365 V CB 1.692 33.576 31.823 0.102 0.000 0.987 365 V HN 0.455 nan 8.190 nan 0.000 0.436 366 R N 5.144 125.732 120.500 0.146 0.000 2.451 366 R HA 0.315 4.597 4.340 -0.097 0.000 0.307 366 R C -1.451 174.986 176.300 0.228 0.000 0.965 366 R CA -0.570 55.619 56.100 0.149 0.000 0.865 366 R CB 1.346 31.694 30.300 0.079 0.000 1.174 366 R HN 0.840 nan 8.270 nan 0.000 0.455 367 W N 6.629 127.952 121.300 0.038 0.000 2.329 367 W HA 0.328 4.933 4.660 -0.092 0.000 0.312 367 W C -1.262 175.289 176.519 0.053 0.000 1.054 367 W CA -0.564 56.812 57.345 0.052 0.000 1.245 367 W CB 1.594 31.094 29.460 0.067 0.000 1.255 367 W HN 0.538 nan 8.180 nan 0.000 0.436 368 E N 4.958 124.821 120.200 -0.561 0.000 2.183 368 E HA 0.257 4.549 4.350 -0.097 0.000 0.250 368 E C -1.061 175.078 176.600 -0.769 0.000 0.901 368 E CA -0.176 55.925 56.400 -0.499 0.000 0.741 368 E CB 1.771 31.312 29.700 -0.264 0.000 1.182 368 E HN 0.306 nan 8.360 nan 0.000 0.425 369 S N 1.392 116.655 115.700 -0.728 0.000 2.542 369 S HA 0.151 4.563 4.470 -0.097 0.000 0.276 369 S C 0.192 174.649 174.600 -0.238 0.000 1.148 369 S CA -0.669 57.194 58.200 -0.561 0.000 0.886 369 S CB 0.577 63.242 63.200 -0.892 0.000 1.109 369 S HN 0.604 nan 8.310 nan 0.000 0.458 370 H N 3.463 122.399 119.070 -0.224 0.000 2.539 370 H HA 0.281 4.779 4.556 -0.097 0.000 0.267 370 H C 0.936 176.097 175.328 -0.279 0.000 0.982 370 H CA 0.068 56.002 56.048 -0.190 0.000 1.146 370 H CB -0.710 28.929 29.762 -0.204 0.000 1.382 370 H HN 0.652 nan 8.280 nan 0.000 0.577 371 I N -0.291 119.859 120.570 -0.700 0.000 2.720 371 I HA 0.382 4.494 4.170 -0.097 0.000 0.287 371 I C -0.660 175.122 176.117 -0.558 0.000 1.090 371 I CA -0.992 59.860 61.300 -0.746 0.000 1.384 371 I CB 0.694 38.313 38.000 -0.635 0.000 1.420 371 I HN 0.038 nan 8.210 nan 0.000 0.575 372 Y N 2.573 122.617 120.300 -0.427 0.000 2.656 372 Y HA 0.744 5.236 4.550 -0.097 0.000 0.334 372 Y C -0.630 175.300 175.900 0.050 0.000 1.179 372 Y CA -1.561 56.437 58.100 -0.170 0.000 1.050 372 Y CB 0.494 38.949 38.460 -0.009 0.000 1.308 372 Y HN 0.828 nan 8.280 nan 0.000 0.456 373 A N 1.223 124.281 122.820 0.397 0.000 2.492 373 A HA 0.471 4.733 4.320 -0.097 0.000 0.254 373 A C 1.355 179.111 177.584 0.286 0.000 1.091 373 A CA 0.882 53.101 52.037 0.303 0.000 0.768 373 A CB -1.220 17.962 19.000 0.303 0.000 1.028 373 A HN 2.277 nan 8.150 nan 0.000 0.498 374 G N 0.725 109.615 108.800 0.149 0.000 2.194 374 G HA2 -0.253 3.649 3.960 -0.097 0.000 0.236 374 G HA3 -0.253 3.649 3.960 -0.097 0.000 0.236 374 G C 0.121 175.041 174.900 0.034 0.000 0.987 374 G CA 0.383 45.562 45.100 0.132 0.000 0.635 374 G HN 1.522 nan 8.290 nan 0.000 0.520 375 Y N 2.577 122.662 120.300 -0.358 0.000 2.359 375 Y HA 0.571 5.062 4.550 -0.097 0.000 0.330 375 Y C 0.362 176.110 175.900 -0.254 0.000 1.143 375 Y CA 0.498 58.247 58.100 -0.585 0.000 1.318 375 Y CB 1.146 38.835 38.460 -1.285 0.000 1.234 375 Y HN 0.055 nan 8.280 nan 0.000 0.522 376 T N 6.593 120.533 114.554 -1.023 0.000 2.743 376 T HA 0.314 4.606 4.350 -0.097 0.000 0.292 376 T C -0.731 173.365 174.700 -1.007 0.000 0.972 376 T CA -0.612 61.047 62.100 -0.735 0.000 0.967 376 T CB 0.440 69.094 68.868 -0.356 0.000 0.926 376 T HN 0.476 nan 8.240 nan 0.000 0.459 377 V N 7.713 127.306 119.914 -0.535 0.000 2.446 377 V HA 0.171 4.233 4.120 -0.097 0.000 0.276 377 V C -1.930 174.102 176.094 -0.104 0.000 1.030 377 V CA -1.490 60.702 62.300 -0.180 0.000 1.033 377 V CB 0.048 31.866 31.823 -0.007 0.000 0.993 377 V HN 0.685 nan 8.190 nan 0.000 0.477 378 P HA 0.234 nan 4.420 nan 0.000 0.275 378 P C -1.979 175.217 177.300 -0.173 0.000 1.228 378 P CA -1.693 61.394 63.100 -0.021 0.000 0.786 378 P CB 0.274 32.165 31.700 0.319 0.000 0.927 379 P HA -0.068 nan 4.420 nan 0.000 0.237 379 P C 0.544 177.572 177.300 -0.454 0.000 1.178 379 P CA 1.196 64.025 63.100 -0.452 0.000 0.766 379 P CB -0.119 31.273 31.700 -0.514 0.000 0.876 380 Y N -1.537 118.569 120.300 -0.324 0.000 2.516 380 Y HA 0.024 4.515 4.550 -0.098 0.000 0.291 380 Y C 1.146 176.678 175.900 -0.613 0.000 1.131 380 Y CA 0.219 57.956 58.100 -0.606 0.000 1.281 380 Y CB -0.458 37.392 38.460 -1.016 0.000 1.013 380 Y HN -0.054 nan 8.280 nan 0.000 0.554 381 Y N -1.181 119.255 120.300 0.227 0.000 2.833 381 Y HA 0.343 4.835 4.550 -0.097 0.000 0.319 381 Y C 0.136 176.106 175.900 0.117 0.000 1.254 381 Y CA -2.070 56.148 58.100 0.198 0.000 1.138 381 Y CB 0.163 38.766 38.460 0.238 0.000 1.352 381 Y HN -0.312 nan 8.280 nan 0.000 0.546 382 D N -0.072 120.492 120.400 0.273 0.000 2.364 382 D HA 0.013 4.595 4.640 -0.097 0.000 0.236 382 D C 1.061 177.452 176.300 0.152 0.000 1.221 382 D CA 0.677 54.769 54.000 0.154 0.000 0.891 382 D CB 0.732 41.596 40.800 0.107 0.000 1.190 382 D HN 0.567 nan 8.370 nan 0.000 0.449 383 S N 0.483 116.251 115.700 0.113 0.000 2.489 383 S HA -0.072 4.340 4.470 -0.097 0.000 0.228 383 S C 1.014 175.686 174.600 0.120 0.000 0.995 383 S CA 0.048 58.314 58.200 0.111 0.000 0.934 383 S CB -0.067 63.192 63.200 0.098 0.000 0.771 383 S HN 0.504 nan 8.310 nan 0.000 0.522 384 M N 2.680 122.350 119.600 0.117 0.000 2.194 384 M HA 0.320 4.742 4.480 -0.097 0.000 0.347 384 M C 0.440 176.828 176.300 0.148 0.000 1.439 384 M CA -0.147 55.219 55.300 0.110 0.000 1.131 384 M CB 0.505 33.155 32.600 0.084 0.000 1.733 384 M HN 0.489 nan 8.290 nan 0.000 0.467 385 I N 1.356 121.997 120.570 0.119 0.000 4.227 385 I HA 0.595 4.707 4.170 -0.097 0.000 0.334 385 I C 0.494 176.576 176.117 -0.058 0.000 1.341 385 I CA -0.337 61.021 61.300 0.097 0.000 1.123 385 I CB 0.494 38.526 38.000 0.053 0.000 1.097 385 I HN 0.641 nan 8.210 nan 0.000 0.399 386 G N 1.049 109.809 108.800 -0.066 0.000 2.547 386 G HA2 0.549 4.451 3.960 -0.097 0.000 0.291 386 G HA3 0.549 4.451 3.960 -0.097 0.000 0.291 386 G C -1.967 172.784 174.900 -0.248 0.000 1.471 386 G CA -0.839 44.071 45.100 -0.316 0.000 0.798 386 G HN 0.037 nan 8.290 nan 0.000 0.504 387 K N -0.028 120.117 120.400 -0.425 0.000 2.541 387 K HA 0.523 4.785 4.320 -0.097 0.000 0.250 387 K C -1.368 175.153 176.600 -0.132 0.000 0.950 387 K CA -0.696 55.475 56.287 -0.192 0.000 0.805 387 K CB 2.615 35.023 32.500 -0.154 0.000 1.166 387 K HN 0.343 nan 8.250 nan 0.000 0.430 388 L N 5.011 126.311 121.223 0.129 0.000 2.272 388 L HA 0.549 4.831 4.340 -0.097 0.000 0.289 388 L C -1.491 175.474 176.870 0.158 0.000 1.032 388 L CA -0.424 54.594 54.840 0.297 0.000 0.810 388 L CB 0.746 43.053 42.059 0.414 0.000 1.205 388 L HN 0.527 nan 8.230 nan 0.000 0.422 389 I N 5.128 125.783 120.570 0.142 0.000 2.410 389 I HA 0.383 4.495 4.170 -0.097 0.000 0.286 389 I C -0.794 175.393 176.117 0.116 0.000 1.009 389 I CA -0.027 61.330 61.300 0.096 0.000 1.111 389 I CB 1.588 39.614 38.000 0.043 0.000 1.262 389 I HN 0.497 nan 8.210 nan 0.000 0.443 390 C N 5.444 124.814 119.300 0.117 0.000 2.351 390 C HA 0.537 4.939 4.460 -0.097 0.000 0.326 390 C C -0.414 174.655 174.990 0.132 0.000 1.272 390 C CA -0.835 58.251 59.018 0.113 0.000 1.650 390 C CB 0.601 28.395 27.740 0.091 0.000 2.257 390 C HN 0.682 nan 8.230 nan 0.000 0.505 391 Y N 1.649 121.934 120.300 -0.025 0.000 2.446 391 Y HA 0.770 5.261 4.550 -0.099 0.000 0.338 391 Y C 0.217 176.060 175.900 -0.094 0.000 1.055 391 Y CA 0.143 58.215 58.100 -0.047 0.000 1.101 391 Y CB 1.526 39.941 38.460 -0.075 0.000 1.221 391 Y HN 0.826 nan 8.280 nan 0.000 0.460 392 G N 3.263 111.530 108.800 -0.888 0.000 2.684 392 G HA2 0.213 4.115 3.960 -0.097 0.000 0.290 392 G HA3 0.213 4.115 3.960 -0.097 0.000 0.290 392 G C -0.490 173.928 174.900 -0.803 0.000 1.425 392 G CA -0.638 44.054 45.100 -0.681 0.000 0.822 392 G HN 0.634 nan 8.290 nan 0.000 0.482 393 E N -0.570 119.386 120.200 -0.407 0.000 2.333 393 E HA -0.092 4.200 4.350 -0.097 0.000 0.198 393 E C 0.411 176.907 176.600 -0.173 0.000 1.007 393 E CA 1.169 57.434 56.400 -0.226 0.000 0.845 393 E CB -0.268 29.382 29.700 -0.083 0.000 0.766 393 E HN 0.545 nan 8.360 nan 0.000 0.507 394 N N -1.192 117.392 118.700 -0.194 0.000 2.934 394 N HA 0.172 4.854 4.740 -0.097 0.000 0.253 394 N C 0.166 175.542 175.510 -0.223 0.000 1.466 394 N CA -0.801 52.153 53.050 -0.160 0.000 0.858 394 N CB 1.047 39.453 38.487 -0.135 0.000 1.459 394 N HN -0.188 nan 8.380 nan 0.000 0.532 395 R N -0.489 119.782 120.500 -0.382 0.000 2.096 395 R HA -0.160 4.121 4.340 -0.097 0.000 0.240 395 R C 0.220 176.317 176.300 -0.338 0.000 1.139 395 R CA 2.131 57.839 56.100 -0.653 0.000 0.952 395 R CB -0.467 29.277 30.300 -0.926 0.000 0.854 395 R HN 0.639 nan 8.270 nan 0.000 0.436 396 D N -0.296 119.953 120.400 -0.251 0.000 2.123 396 D HA -0.144 4.438 4.640 -0.097 0.000 0.196 396 D C 1.910 178.145 176.300 -0.108 0.000 0.992 396 D CA 1.319 55.223 54.000 -0.160 0.000 0.833 396 D CB -0.169 40.555 40.800 -0.128 0.000 0.954 396 D HN 0.123 nan 8.370 nan 0.000 0.455 397 V N 1.259 121.102 119.914 -0.118 0.000 2.358 397 V HA -0.194 3.868 4.120 -0.097 0.000 0.246 397 V C 2.526 178.568 176.094 -0.085 0.000 1.047 397 V CA 1.623 63.865 62.300 -0.095 0.000 1.035 397 V CB -0.803 30.948 31.823 -0.119 0.000 0.658 397 V HN 0.175 nan 8.190 nan 0.000 0.452 398 A N 0.194 122.951 122.820 -0.106 0.000 1.883 398 A HA -0.205 4.057 4.320 -0.097 0.000 0.217 398 A C 2.188 179.788 177.584 0.026 0.000 1.186 398 A CA 2.105 54.118 52.037 -0.039 0.000 0.624 398 A CB -0.578 18.431 19.000 0.016 0.000 0.822 398 A HN 0.507 nan 8.150 nan 0.000 0.444 399 I N -0.342 120.239 120.570 0.019 0.000 2.226 399 I HA -0.272 3.840 4.170 -0.097 0.000 0.245 399 I C 2.981 179.140 176.117 0.070 0.000 1.100 399 I CA 1.023 62.377 61.300 0.090 0.000 1.374 399 I CB -0.364 37.683 38.000 0.078 0.000 1.057 399 I HN 0.363 nan 8.210 nan 0.000 0.413 400 A N 0.893 123.728 122.820 0.025 0.000 1.877 400 A HA -0.218 4.044 4.320 -0.097 0.000 0.216 400 A C 2.401 180.003 177.584 0.031 0.000 1.186 400 A CA 1.595 53.647 52.037 0.024 0.000 0.620 400 A CB -0.601 18.402 19.000 0.004 0.000 0.822 400 A HN 0.306 nan 8.150 nan 0.000 0.443 401 R N -1.850 118.664 120.500 0.024 0.000 2.096 401 R HA -0.136 4.146 4.340 -0.097 0.000 0.235 401 R C 2.206 178.535 176.300 0.049 0.000 1.127 401 R CA 1.694 57.813 56.100 0.032 0.000 0.968 401 R CB -0.369 29.942 30.300 0.019 0.000 0.861 401 R HN 0.570 nan 8.270 nan 0.000 0.440 402 M N 1.331 120.969 119.600 0.064 0.000 2.086 402 M HA -0.159 4.263 4.480 -0.097 0.000 0.261 402 M C 1.644 177.981 176.300 0.061 0.000 1.067 402 M CA 1.802 57.148 55.300 0.076 0.000 1.116 402 M CB 0.014 32.674 32.600 0.101 0.000 1.348 402 M HN -0.114 nan 8.290 nan 0.000 0.407 403 K N -0.234 120.202 120.400 0.060 0.000 2.063 403 K HA -0.177 4.085 4.320 -0.097 0.000 0.208 403 K C 1.843 178.463 176.600 0.033 0.000 1.048 403 K CA 2.054 58.369 56.287 0.047 0.000 0.928 403 K CB -0.494 32.035 32.500 0.050 0.000 0.713 403 K HN 0.593 nan 8.250 nan 0.000 0.442 404 N N 0.332 119.051 118.700 0.032 0.000 2.058 404 N HA -0.163 4.519 4.740 -0.097 0.000 0.191 404 N C 1.979 177.497 175.510 0.014 0.000 1.037 404 N CA 0.869 53.933 53.050 0.023 0.000 0.848 404 N CB -0.175 38.328 38.487 0.027 0.000 1.021 404 N HN 0.168 nan 8.380 nan 0.000 0.422 405 A N 1.784 124.617 122.820 0.021 0.000 1.873 405 A HA -0.165 4.097 4.320 -0.097 0.000 0.218 405 A C 2.213 179.788 177.584 -0.014 0.000 1.193 405 A CA 1.294 53.334 52.037 0.005 0.000 0.629 405 A CB -1.016 18.006 19.000 0.037 0.000 0.826 405 A HN 0.206 nan 8.150 nan 0.000 0.447 406 L N -1.013 120.218 121.223 0.014 0.000 2.079 406 L HA -0.288 3.994 4.340 -0.097 0.000 0.210 406 L C 2.914 179.780 176.870 -0.006 0.000 1.081 406 L CA 1.776 56.624 54.840 0.013 0.000 0.752 406 L CB -0.517 41.561 42.059 0.032 0.000 0.896 406 L HN 0.524 nan 8.230 nan 0.000 0.433 407 Q N -0.558 119.240 119.800 -0.004 0.000 2.167 407 Q HA -0.195 4.087 4.340 -0.097 0.000 0.202 407 Q C 1.982 177.968 176.000 -0.023 0.000 0.970 407 Q CA 1.149 56.947 55.803 -0.008 0.000 0.855 407 Q CB 0.047 28.785 28.738 -0.001 0.000 0.911 407 Q HN 0.527 nan 8.270 nan 0.000 0.438 408 E N 0.188 120.367 120.200 -0.034 0.000 2.285 408 E HA -0.075 4.217 4.350 -0.097 0.000 0.194 408 E C -0.053 176.495 176.600 -0.087 0.000 0.997 408 E CA -0.131 56.242 56.400 -0.044 0.000 0.845 408 E CB 0.209 29.884 29.700 -0.043 0.000 0.782 408 E HN 0.077 nan 8.360 nan 0.000 0.491 409 L N 1.915 123.064 121.223 -0.123 0.000 2.433 409 L HA 0.159 4.441 4.340 -0.097 0.000 0.275 409 L C -0.617 176.186 176.870 -0.111 0.000 1.128 409 L CA 0.552 55.274 54.840 -0.198 0.000 0.875 409 L CB 0.233 42.181 42.059 -0.184 0.000 1.171 409 L HN -0.095 nan 8.230 nan 0.000 0.463 410 I N 6.992 127.481 120.570 -0.136 0.000 2.362 410 I HA 0.377 4.489 4.170 -0.097 0.000 0.289 410 I C -0.513 175.643 176.117 0.065 0.000 0.994 410 I CA -0.182 61.095 61.300 -0.039 0.000 1.158 410 I CB 1.127 39.103 38.000 -0.040 0.000 1.315 410 I HN 0.484 nan 8.210 nan 0.000 0.451 411 I N 5.599 126.239 120.570 0.116 0.000 2.517 411 I HA 0.306 4.418 4.170 -0.097 0.000 0.280 411 I C -1.237 174.946 176.117 0.111 0.000 1.061 411 I CA -0.535 60.877 61.300 0.188 0.000 1.091 411 I CB 1.206 39.331 38.000 0.208 0.000 1.205 411 I HN 0.406 nan 8.210 nan 0.000 0.459 412 D N 3.760 124.222 120.400 0.103 0.000 2.228 412 D HA 0.668 5.250 4.640 -0.097 0.000 0.247 412 D C 0.966 177.298 176.300 0.053 0.000 0.995 412 D CA 0.267 54.305 54.000 0.063 0.000 0.903 412 D CB 2.224 43.054 40.800 0.051 0.000 1.205 412 D HN 0.755 nan 8.370 nan 0.000 0.459 413 G N 0.374 109.193 108.800 0.031 0.000 2.284 413 G HA2 -0.181 3.721 3.960 -0.097 0.000 0.216 413 G HA3 -0.181 3.721 3.960 -0.097 0.000 0.216 413 G C 0.276 175.181 174.900 0.007 0.000 1.009 413 G CA 0.271 45.380 45.100 0.016 0.000 0.625 413 G HN 0.612 nan 8.290 nan 0.000 0.501 414 I N -2.251 118.329 120.570 0.017 0.000 3.042 414 I HA 0.819 4.931 4.170 -0.097 0.000 0.310 414 I C -0.319 175.810 176.117 0.021 0.000 1.117 414 I CA -1.548 59.759 61.300 0.012 0.000 1.003 414 I CB 1.823 39.831 38.000 0.013 0.000 1.228 414 I HN -0.089 nan 8.210 nan 0.000 0.443 415 K N 1.595 122.004 120.400 0.015 0.000 2.174 415 K HA 0.563 4.825 4.320 -0.097 0.000 0.275 415 K C -0.283 176.337 176.600 0.034 0.000 1.015 415 K CA -0.339 55.957 56.287 0.014 0.000 0.933 415 K CB 1.606 34.102 32.500 -0.006 0.000 1.025 415 K HN 0.884 nan 8.250 nan 0.000 0.463 416 T N -1.762 112.817 114.554 0.040 0.000 2.864 416 T HA 0.213 4.505 4.350 -0.097 0.000 0.289 416 T C 0.384 175.119 174.700 0.058 0.000 1.082 416 T CA -0.985 61.155 62.100 0.067 0.000 1.009 416 T CB 0.950 69.874 68.868 0.094 0.000 1.234 416 T HN 0.597 nan 8.240 nan 0.000 0.526 417 N N 0.336 119.091 118.700 0.092 0.000 2.313 417 N HA 0.043 4.725 4.740 -0.097 0.000 0.207 417 N C 1.329 176.889 175.510 0.082 0.000 1.141 417 N CA -0.160 52.950 53.050 0.100 0.000 0.830 417 N CB -0.554 38.035 38.487 0.170 0.000 1.008 417 N HN 0.378 nan 8.380 nan 0.000 0.481 418 V N 0.996 120.954 119.914 0.074 0.000 2.332 418 V HA -0.242 3.820 4.120 -0.097 0.000 0.248 418 V C 1.629 177.748 176.094 0.041 0.000 1.055 418 V CA 2.049 64.389 62.300 0.066 0.000 1.038 418 V CB -0.446 31.416 31.823 0.065 0.000 0.651 418 V HN 0.249 nan 8.190 nan 0.000 0.450 419 D N -0.300 120.116 120.400 0.027 0.000 2.178 419 D HA -0.135 4.446 4.640 -0.097 0.000 0.201 419 D C 1.907 178.217 176.300 0.016 0.000 0.980 419 D CA 0.988 54.996 54.000 0.013 0.000 0.842 419 D CB -0.232 40.567 40.800 -0.002 0.000 0.948 419 D HN 0.387 nan 8.370 nan 0.000 0.472 420 L N 0.841 122.080 121.223 0.028 0.000 2.056 420 L HA -0.147 4.135 4.340 -0.097 0.000 0.207 420 L C 1.979 178.867 176.870 0.029 0.000 1.078 420 L CA 1.612 56.480 54.840 0.046 0.000 0.749 420 L CB -0.444 41.679 42.059 0.108 0.000 0.901 420 L HN -0.123 nan 8.230 nan 0.000 0.433 421 Q N -0.144 119.673 119.800 0.028 0.000 2.124 421 Q HA -0.169 4.113 4.340 -0.097 0.000 0.202 421 Q C 2.375 178.361 176.000 -0.023 0.000 0.977 421 Q CA 2.109 57.909 55.803 -0.005 0.000 0.850 421 Q CB -0.362 28.390 28.738 0.024 0.000 0.901 421 Q HN 0.622 nan 8.270 nan 0.000 0.429 422 I N 0.328 120.900 120.570 0.003 0.000 2.226 422 I HA -0.289 3.823 4.170 -0.097 0.000 0.245 422 I C 2.484 178.605 176.117 0.005 0.000 1.100 422 I CA 1.176 62.480 61.300 0.007 0.000 1.374 422 I CB -0.203 37.806 38.000 0.015 0.000 1.057 422 I HN 0.132 nan 8.210 nan 0.000 0.413 423 R N 0.573 121.078 120.500 0.007 0.000 2.096 423 R HA -0.103 4.179 4.340 -0.097 0.000 0.235 423 R C 2.313 178.620 176.300 0.011 0.000 1.127 423 R CA 1.350 57.461 56.100 0.018 0.000 0.968 423 R CB -0.322 29.991 30.300 0.023 0.000 0.861 423 R HN 0.340 nan 8.270 nan 0.000 0.440 424 I N 0.276 120.820 120.570 -0.043 0.000 2.226 424 I HA -0.283 3.829 4.170 -0.097 0.000 0.245 424 I C 2.163 178.127 176.117 -0.255 0.000 1.100 424 I CA 1.011 62.225 61.300 -0.143 0.000 1.374 424 I CB -0.172 37.681 38.000 -0.245 0.000 1.057 424 I HN 0.157 nan 8.210 nan 0.000 0.413 425 M N 0.152 119.636 119.600 -0.194 0.000 2.159 425 M HA -0.168 4.254 4.480 -0.097 0.000 0.263 425 M C 1.674 178.071 176.300 0.161 0.000 1.063 425 M CA 1.572 56.863 55.300 -0.014 0.000 1.110 425 M CB -1.425 31.195 32.600 0.034 0.000 1.374 425 M HN 0.257 nan 8.290 nan 0.000 0.411 426 N N 0.663 119.420 118.700 0.096 0.000 2.467 426 N HA -0.048 4.634 4.740 -0.097 0.000 0.184 426 N C 0.265 175.856 175.510 0.135 0.000 1.106 426 N CA 0.266 53.380 53.050 0.107 0.000 0.892 426 N CB -0.155 38.372 38.487 0.068 0.000 0.969 426 N HN 0.407 nan 8.380 nan 0.000 0.454 427 D N 1.306 121.812 120.400 0.176 0.000 2.383 427 D HA -0.019 4.563 4.640 -0.097 0.000 0.252 427 D C 0.611 177.040 176.300 0.214 0.000 1.166 427 D CA 0.141 54.266 54.000 0.207 0.000 0.879 427 D CB 1.134 42.092 40.800 0.263 0.000 1.164 427 D HN 0.161 nan 8.370 nan 0.000 0.462 428 E N 2.812 123.103 120.200 0.150 0.000 2.118 428 E HA -0.180 4.112 4.350 -0.097 0.000 0.195 428 E C 1.297 177.946 176.600 0.082 0.000 0.992 428 E CA 0.805 57.267 56.400 0.103 0.000 0.804 428 E CB 0.230 29.975 29.700 0.074 0.000 0.741 428 E HN 0.516 nan 8.360 nan 0.000 0.458 429 N N 0.197 118.938 118.700 0.068 0.000 2.270 429 N HA -0.121 4.561 4.740 -0.097 0.000 0.181 429 N C 1.668 177.139 175.510 -0.065 0.000 1.016 429 N CA 0.626 53.636 53.050 -0.065 0.000 0.870 429 N CB -0.250 38.090 38.487 -0.244 0.000 0.979 429 N HN 0.160 nan 8.380 nan 0.000 0.431 430 F N 2.301 122.182 119.950 -0.116 0.000 2.146 430 F HA -0.131 4.336 4.527 -0.100 0.000 0.298 430 F C 2.377 178.163 175.800 -0.022 0.000 1.096 430 F CA 1.286 59.247 58.000 -0.065 0.000 1.275 430 F CB -0.043 38.961 39.000 0.006 0.000 1.008 430 F HN -0.044 nan 8.300 nan 0.000 0.480 431 Q N -0.754 118.985 119.800 -0.102 0.000 2.170 431 Q HA -0.259 4.023 4.340 -0.097 0.000 0.203 431 Q C 2.243 178.125 176.000 -0.197 0.000 0.976 431 Q CA 1.594 57.278 55.803 -0.198 0.000 0.858 431 Q CB -0.547 28.186 28.738 -0.009 0.000 0.907 431 Q HN 0.589 nan 8.270 nan 0.000 0.433 432 H N -0.169 118.791 119.070 -0.183 0.000 2.326 432 H HA -0.011 4.487 4.556 -0.097 0.000 0.301 432 H C 0.647 175.854 175.328 -0.201 0.000 1.081 432 H CA 1.644 57.598 56.048 -0.158 0.000 1.334 432 H CB 0.149 29.846 29.762 -0.108 0.000 1.385 432 H HN 0.275 nan 8.280 nan 0.000 0.504 433 G N -1.993 106.723 108.800 -0.141 0.000 2.663 433 G HA2 0.117 4.019 3.960 -0.097 0.000 0.686 433 G HA3 0.117 4.019 3.960 -0.097 0.000 0.686 433 G C 0.586 175.472 174.900 -0.023 0.000 1.246 433 G CA 0.206 45.192 45.100 -0.189 0.000 0.795 433 G HN 1.073 nan 8.290 nan 0.000 0.627 434 G N -1.166 107.621 108.800 -0.023 0.000 2.137 434 G HA2 0.200 4.102 3.960 -0.097 0.000 0.237 434 G HA3 0.200 4.102 3.960 -0.097 0.000 0.237 434 G C 0.887 175.808 174.900 0.034 0.000 1.002 434 G CA 1.327 46.446 45.100 0.032 0.000 0.702 434 G HN 2.800 nan 8.290 nan 0.000 0.515 435 T N -0.619 113.928 114.554 -0.013 0.000 2.918 435 T HA 0.504 4.796 4.350 -0.097 0.000 0.302 435 T C 0.757 175.488 174.700 0.051 0.000 1.045 435 T CA 0.135 62.202 62.100 -0.056 0.000 1.114 435 T CB 1.367 70.053 68.868 -0.302 0.000 0.965 435 T HN 0.877 nan 8.240 nan 0.000 0.540 436 N N 1.736 120.489 118.700 0.089 0.000 2.379 436 N HA 0.205 4.887 4.740 -0.097 0.000 0.260 436 N C 1.418 176.966 175.510 0.064 0.000 1.254 436 N CA -0.767 52.331 53.050 0.081 0.000 0.958 436 N CB 0.028 38.562 38.487 0.078 0.000 1.208 436 N HN 0.809 nan 8.380 nan 0.000 0.532 437 I N -4.105 116.420 120.570 -0.075 0.000 2.530 437 I HA -0.178 3.934 4.170 -0.097 0.000 0.257 437 I C 0.741 176.751 176.117 -0.178 0.000 1.179 437 I CA 1.311 62.513 61.300 -0.163 0.000 1.440 437 I CB -0.488 37.326 38.000 -0.309 0.000 1.087 437 I HN 0.432 nan 8.210 nan 0.000 0.440 438 H N -0.791 118.328 119.070 0.082 0.000 2.563 438 H HA 0.035 4.535 4.556 -0.094 0.000 0.264 438 H C 1.665 177.043 175.328 0.083 0.000 0.957 438 H CA 0.571 56.655 56.048 0.060 0.000 1.173 438 H CB -0.254 29.538 29.762 0.050 0.000 1.420 438 H HN 0.449 nan 8.280 nan 0.000 0.551 439 Y N 1.682 122.047 120.300 0.109 0.000 2.081 439 Y HA -0.257 4.234 4.550 -0.099 0.000 0.280 439 Y C 2.371 178.314 175.900 0.073 0.000 1.163 439 Y CA 1.263 59.417 58.100 0.090 0.000 1.135 439 Y CB -0.440 38.072 38.460 0.087 0.000 0.970 439 Y HN 0.101 nan 8.280 nan 0.000 0.498 440 L N 0.761 122.001 121.223 0.027 0.000 2.083 440 L HA -0.180 4.102 4.340 -0.097 0.000 0.209 440 L C 2.090 178.902 176.870 -0.096 0.000 1.083 440 L CA 2.017 56.822 54.840 -0.059 0.000 0.752 440 L CB -0.791 41.292 42.059 0.041 0.000 0.899 440 L HN 0.308 nan 8.230 nan 0.000 0.433 441 E N -0.616 119.558 120.200 -0.044 0.000 2.204 441 E HA -0.231 4.061 4.350 -0.097 0.000 0.194 441 E C 1.912 178.481 176.600 -0.052 0.000 0.989 441 E CA 1.343 57.726 56.400 -0.027 0.000 0.824 441 E CB 0.015 29.722 29.700 0.012 0.000 0.756 441 E HN 0.640 nan 8.360 nan 0.000 0.477 442 K N 0.504 120.843 120.400 -0.101 0.000 2.323 442 K HA 0.052 4.314 4.320 -0.097 0.000 0.197 442 K C 1.977 178.471 176.600 -0.176 0.000 1.043 442 K CA 0.355 56.575 56.287 -0.112 0.000 0.997 442 K CB 0.149 32.603 32.500 -0.076 0.000 0.807 442 K HN -0.150 nan 8.250 nan 0.000 0.497 443 K N 0.933 121.137 120.400 -0.326 0.000 2.097 443 K HA -0.073 4.189 4.320 -0.097 0.000 0.205 443 K C 1.416 177.942 176.600 -0.123 0.000 1.050 443 K CA 0.867 56.976 56.287 -0.296 0.000 0.938 443 K CB 0.061 32.281 32.500 -0.466 0.000 0.718 443 K HN 0.100 nan 8.250 nan 0.000 0.442 444 L N 0.998 122.171 121.223 -0.083 0.000 2.599 444 L HA 0.122 4.404 4.340 -0.097 0.000 0.230 444 L C 1.256 178.125 176.870 -0.001 0.000 1.141 444 L CA 0.640 55.476 54.840 -0.006 0.000 0.877 444 L CB -0.651 41.441 42.059 0.055 0.000 1.009 444 L HN 0.152 nan 8.230 nan 0.000 0.447 445 G N 0.000 108.784 108.800 -0.027 0.000 5.446 445 G HA2 0.000 3.902 3.960 -0.097 0.000 0.244 445 G HA3 0.000 3.902 3.960 -0.097 0.000 0.244 445 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925