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 3pqs_1_A DATA FIRST_RESID 25 DATA SEQUENCE KVNYTDEETQ KRKKEELDKL MEPALGYVTK IPVNIPSVRK TEISEIDTVT DATA SEQUENCE DESLSLVPNE DKLRTIANEN YGSVVTKSGS NTMNFVRSGY TIDVVHYGLR DATA SEQUENCE DKGYVYYKGV HPSKELPKGN IIVYQGEWDF TSNADLDAKR PNYNPEFNGY DATA SEQUENCE GAGQRVGVTS ADAKERTYIS KFNIDFSNKK LNGQLLTKTK ENQEKLRYTV DATA SEQUENCE EANISGNRFR GKATATDKTD PILGKDSEHL EGGLYGPKSE ELAGKFVAHD DATA SEQUENCE KSLFAVFSGK RGNDVLETVK IIDASKIDLT TFESSELNNF GNANVLIIDG DATA SEQUENCE QKIDLAGADF KNRKTVDING KTMVAIACCS NLEYMKFGQL WQKEGEQTKD DATA SEQUENCE NSLFLQGERT ATDKIPVGGN YKYVGTWDAL VSKGTNWVAE ADNNRESGYR DATA SEQUENCE SEFDVNFGDK KVSGKLFDKG GIVPVFMINA DIKGNGFTGT ANTTDTGFAL DATA SEQUENCE DSGSSQHGNA VFSDIKVNGG FYGPTAGELG GQFHHKSDNG SVGAVFGAKR DATA SEQUENCE QIEK 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.539 176.600 -0.101 0.000 0.988 25 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 25 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 26 V N 1.154 120.968 119.914 -0.168 0.000 2.617 26 V HA 0.399 4.516 4.120 -0.006 0.000 0.298 26 V C -0.196 175.660 176.094 -0.396 0.000 1.048 26 V CA -0.753 61.362 62.300 -0.307 0.000 0.964 26 V CB 1.646 33.197 31.823 -0.454 0.000 1.004 26 V HN 0.518 nan 8.190 nan 0.000 0.466 27 N N 3.163 121.651 118.700 -0.352 0.000 2.439 27 N HA 0.428 5.165 4.740 -0.006 0.000 0.249 27 N C -1.661 173.687 175.510 -0.270 0.000 1.003 27 N CA -0.423 52.482 53.050 -0.242 0.000 0.942 27 N CB 0.732 39.150 38.487 -0.116 0.000 1.115 27 N HN 0.526 nan 8.380 nan 0.000 0.505 28 Y N 0.941 121.241 120.300 -0.001 0.000 2.328 28 Y HA 0.380 4.927 4.550 -0.006 0.000 0.337 28 Y C 0.825 176.724 175.900 -0.002 0.000 1.008 28 Y CA -0.621 57.478 58.100 -0.001 0.000 1.129 28 Y CB 1.704 40.164 38.460 -0.001 0.000 1.185 28 Y HN 0.294 nan 8.280 nan 0.000 0.476 29 T N 1.908 116.563 114.554 0.167 0.000 2.942 29 T HA 0.309 4.656 4.350 -0.006 0.000 0.289 29 T C -0.843 173.901 174.700 0.074 0.000 1.044 29 T CA -0.865 61.290 62.100 0.091 0.000 1.023 29 T CB 0.659 69.559 68.868 0.054 0.000 1.123 29 T HN 0.444 nan 8.240 nan 0.000 0.512 30 D N 2.470 122.895 120.400 0.043 0.000 2.425 30 D HA 0.078 4.715 4.640 -0.006 0.000 0.247 30 D C 0.305 176.621 176.300 0.026 0.000 1.147 30 D CA 0.196 54.211 54.000 0.025 0.000 0.879 30 D CB 0.641 41.450 40.800 0.014 0.000 1.179 30 D HN 0.520 nan 8.370 nan 0.000 0.456 31 E N 2.737 122.949 120.200 0.020 0.000 2.159 31 E HA -0.034 4.312 4.350 -0.006 0.000 0.272 31 E C -0.634 175.975 176.600 0.015 0.000 1.138 31 E CA 0.019 56.431 56.400 0.019 0.000 0.915 31 E CB 0.265 29.974 29.700 0.014 0.000 1.028 31 E HN 0.308 nan 8.360 nan 0.000 0.423 32 E N 3.668 123.878 120.200 0.017 0.000 2.130 32 E HA 0.083 4.429 4.350 -0.006 0.000 0.284 32 E C -0.056 176.554 176.600 0.017 0.000 1.018 32 E CA -0.380 56.029 56.400 0.015 0.000 0.817 32 E CB 1.174 30.883 29.700 0.015 0.000 1.078 32 E HN 0.606 nan 8.360 nan 0.000 0.396 33 T N 0.841 115.404 114.554 0.016 0.000 2.860 33 T HA -0.001 4.346 4.350 -0.006 0.000 0.299 33 T C 1.258 175.971 174.700 0.022 0.000 1.045 33 T CA -0.681 61.430 62.100 0.018 0.000 1.071 33 T CB 1.099 69.975 68.868 0.015 0.000 0.985 33 T HN 0.306 nan 8.240 nan 0.000 0.537 34 Q N 0.810 120.626 119.800 0.027 0.000 2.135 34 Q HA -0.170 4.167 4.340 -0.006 0.000 0.204 34 Q C 2.224 178.244 176.000 0.033 0.000 0.981 34 Q CA 1.912 57.735 55.803 0.034 0.000 0.856 34 Q CB -0.430 28.329 28.738 0.035 0.000 0.902 34 Q HN 0.928 nan 8.270 nan 0.000 0.425 35 K N 0.730 121.146 120.400 0.026 0.000 2.026 35 K HA -0.217 4.099 4.320 -0.006 0.000 0.208 35 K C 2.126 178.740 176.600 0.023 0.000 1.048 35 K CA 1.487 57.789 56.287 0.025 0.000 0.929 35 K CB -0.050 32.462 32.500 0.020 0.000 0.713 35 K HN -0.083 nan 8.250 nan 0.000 0.439 36 R N 1.422 121.932 120.500 0.018 0.000 2.091 36 R HA -0.091 4.245 4.340 -0.006 0.000 0.238 36 R C 1.874 178.180 176.300 0.011 0.000 1.136 36 R CA 1.952 58.060 56.100 0.013 0.000 0.959 36 R CB -0.197 30.110 30.300 0.011 0.000 0.856 36 R HN 0.236 nan 8.270 nan 0.000 0.437 37 K N 0.231 120.640 120.400 0.015 0.000 2.097 37 K HA -0.182 4.135 4.320 -0.006 0.000 0.206 37 K C 2.091 178.689 176.600 -0.003 0.000 1.049 37 K CA 1.741 58.034 56.287 0.009 0.000 0.933 37 K CB -0.190 32.325 32.500 0.024 0.000 0.717 37 K HN 0.218 nan 8.250 nan 0.000 0.442 38 K N 1.197 121.610 120.400 0.023 0.000 2.025 38 K HA -0.156 4.160 4.320 -0.006 0.000 0.207 38 K C 1.751 178.365 176.600 0.023 0.000 1.049 38 K CA 1.387 57.699 56.287 0.042 0.000 0.933 38 K CB 0.162 32.712 32.500 0.083 0.000 0.714 38 K HN -0.041 nan 8.250 nan 0.000 0.438 39 E N 1.253 121.467 120.200 0.024 0.000 2.118 39 E HA -0.190 4.157 4.350 -0.006 0.000 0.195 39 E C 1.930 178.530 176.600 0.000 0.000 0.992 39 E CA 1.012 57.425 56.400 0.022 0.000 0.804 39 E CB -0.216 29.496 29.700 0.020 0.000 0.741 39 E HN 0.407 nan 8.360 nan 0.000 0.458 40 E N 0.637 120.826 120.200 -0.018 0.000 2.051 40 E HA -0.113 4.234 4.350 -0.006 0.000 0.192 40 E C 2.402 178.959 176.600 -0.071 0.000 0.991 40 E CA 0.628 57.011 56.400 -0.029 0.000 0.799 40 E CB -0.254 29.431 29.700 -0.026 0.000 0.748 40 E HN 0.286 nan 8.360 nan 0.000 0.449 41 L N 1.223 122.348 121.223 -0.164 0.000 2.083 41 L HA -0.208 4.128 4.340 -0.006 0.000 0.209 41 L C 2.122 178.832 176.870 -0.266 0.000 1.083 41 L CA 1.025 55.633 54.840 -0.386 0.000 0.752 41 L CB -0.402 41.119 42.059 -0.896 0.000 0.899 41 L HN 0.000 nan 8.230 nan 0.000 0.433 42 D N 0.184 120.550 120.400 -0.057 0.000 2.144 42 D HA -0.184 4.453 4.640 -0.006 0.000 0.199 42 D C 2.169 178.510 176.300 0.069 0.000 0.984 42 D CA 1.127 55.200 54.000 0.122 0.000 0.834 42 D CB -0.026 40.846 40.800 0.120 0.000 0.955 42 D HN 0.100 nan 8.370 nan 0.000 0.465 43 K N 0.207 120.626 120.400 0.032 0.000 2.152 43 K HA -0.018 4.298 4.320 -0.006 0.000 0.206 43 K C 1.939 178.575 176.600 0.060 0.000 1.048 43 K CA 0.426 56.738 56.287 0.042 0.000 0.933 43 K CB -0.137 32.383 32.500 0.033 0.000 0.721 43 K HN 0.159 nan 8.250 nan 0.000 0.447 44 L N 0.177 121.414 121.223 0.024 0.000 2.551 44 L HA -0.031 4.305 4.340 -0.006 0.000 0.228 44 L C 1.456 178.288 176.870 -0.063 0.000 1.153 44 L CA 0.208 55.031 54.840 -0.028 0.000 0.851 44 L CB -0.254 41.744 42.059 -0.102 0.000 0.959 44 L HN 0.235 nan 8.230 nan 0.000 0.451 45 M N -1.084 118.533 119.600 0.027 0.000 2.595 45 M HA 0.052 4.529 4.480 -0.006 0.000 0.248 45 M C 0.621 176.938 176.300 0.028 0.000 1.119 45 M CA 0.521 55.836 55.300 0.026 0.000 1.079 45 M CB -0.573 32.066 32.600 0.064 0.000 1.472 45 M HN 0.050 nan 8.290 nan 0.000 0.501 46 E N 2.213 122.458 120.200 0.075 0.000 2.415 46 E HA 0.109 4.456 4.350 -0.006 0.000 0.263 46 E C -2.107 174.506 176.600 0.020 0.000 0.995 46 E CA -1.341 55.090 56.400 0.052 0.000 0.915 46 E CB 0.290 30.034 29.700 0.072 0.000 0.951 46 E HN 0.116 nan 8.360 nan 0.000 0.449 47 P HA 0.113 nan 4.420 nan 0.000 0.269 47 P C -1.106 175.846 177.300 -0.580 0.000 1.209 47 P CA 0.144 62.954 63.100 -0.483 0.000 0.776 47 P CB 0.815 32.026 31.700 -0.816 0.000 0.876 48 A N 1.593 124.048 122.820 -0.608 0.000 2.610 48 A HA 0.359 4.675 4.320 -0.006 0.000 0.291 48 A C 0.769 178.282 177.584 -0.118 0.000 1.086 48 A CA -0.656 51.166 52.037 -0.358 0.000 0.677 48 A CB 0.156 18.889 19.000 -0.445 0.000 1.278 48 A HN 0.415 nan 8.150 nan 0.000 0.414 49 L N 0.493 121.788 121.223 0.120 0.000 2.127 49 L HA 0.147 4.484 4.340 -0.006 0.000 0.211 49 L C 1.365 178.220 176.870 -0.025 0.000 1.089 49 L CA 1.756 56.722 54.840 0.210 0.000 0.757 49 L CB -0.389 41.740 42.059 0.117 0.000 0.899 49 L HN 0.977 nan 8.230 nan 0.000 0.434 50 G N -3.053 105.551 108.800 -0.326 0.000 2.488 50 G HA2 0.474 4.431 3.960 -0.006 0.000 0.301 50 G HA3 0.474 4.431 3.960 -0.006 0.000 0.301 50 G C -2.233 172.218 174.900 -0.748 0.000 1.339 50 G CA -0.494 44.143 45.100 -0.772 0.000 0.803 50 G HN -0.203 nan 8.290 nan 0.000 0.482 51 Y N -1.890 118.024 120.300 -0.643 0.000 2.571 51 Y HA 0.693 5.240 4.550 -0.005 0.000 0.341 51 Y C -0.484 175.432 175.900 0.027 0.000 1.076 51 Y CA -0.710 57.301 58.100 -0.149 0.000 1.029 51 Y CB 2.737 41.267 38.460 0.117 0.000 1.308 51 Y HN 0.619 nan 8.280 nan 0.000 0.461 52 V N 1.670 121.695 119.914 0.185 0.000 2.808 52 V HA 0.756 4.873 4.120 -0.006 0.000 0.308 52 V C -1.292 174.740 176.094 -0.103 0.000 1.099 52 V CA -0.125 62.229 62.300 0.091 0.000 0.920 52 V CB 2.204 34.019 31.823 -0.014 0.000 1.014 52 V HN 0.833 nan 8.190 nan 0.000 0.425 53 T N 4.985 119.355 114.554 -0.307 0.000 2.907 53 T HA 0.451 4.798 4.350 -0.006 0.000 0.292 53 T C -0.800 173.846 174.700 -0.089 0.000 1.043 53 T CA -0.582 61.296 62.100 -0.371 0.000 1.003 53 T CB 1.603 69.903 68.868 -0.946 0.000 1.084 53 T HN 0.871 nan 8.240 nan 0.000 0.483 54 K N 3.315 123.667 120.400 -0.080 0.000 2.298 54 K HA 0.370 4.687 4.320 -0.006 0.000 0.280 54 K C -0.103 176.337 176.600 -0.267 0.000 1.032 54 K CA -0.397 55.735 56.287 -0.259 0.000 0.958 54 K CB 0.366 32.747 32.500 -0.198 0.000 0.978 54 K HN 0.549 nan 8.250 nan 0.000 0.472 55 I N 7.195 127.566 120.570 -0.331 0.000 2.517 55 I HA 0.049 4.216 4.170 -0.006 0.000 0.285 55 I C -1.930 174.050 176.117 -0.229 0.000 1.106 55 I CA -1.942 59.208 61.300 -0.250 0.000 1.402 55 I CB 0.662 38.494 38.000 -0.281 0.000 1.399 55 I HN 0.425 nan 8.210 nan 0.000 0.535 56 P HA 0.127 nan 4.420 nan 0.000 0.268 56 P C -0.943 176.282 177.300 -0.124 0.000 1.205 56 P CA -0.033 62.992 63.100 -0.124 0.000 0.771 56 P CB 0.756 32.405 31.700 -0.084 0.000 0.858 57 V N 3.326 123.184 119.914 -0.094 0.000 2.668 57 V HA 0.239 4.356 4.120 -0.006 0.000 0.304 57 V C -0.216 175.860 176.094 -0.031 0.000 1.071 57 V CA -0.848 61.414 62.300 -0.062 0.000 0.894 57 V CB 1.878 33.670 31.823 -0.051 0.000 1.008 57 V HN 0.426 nan 8.190 nan 0.000 0.425 58 N N 4.326 123.017 118.700 -0.015 0.000 2.483 58 N HA 0.300 5.037 4.740 -0.006 0.000 0.264 58 N C 0.076 175.585 175.510 -0.001 0.000 1.197 58 N CA -0.114 52.931 53.050 -0.008 0.000 0.927 58 N CB 0.986 39.473 38.487 -0.000 0.000 1.065 58 N HN 0.832 nan 8.380 nan 0.000 0.461 59 I N 0.016 120.582 120.570 -0.007 0.000 2.882 59 I HA 0.224 4.391 4.170 -0.006 0.000 0.286 59 I C -1.450 174.665 176.117 -0.003 0.000 1.139 59 I CA -1.527 59.770 61.300 -0.006 0.000 1.379 59 I CB 0.532 38.525 38.000 -0.011 0.000 1.410 59 I HN 0.272 nan 8.210 nan 0.000 0.594 60 P HA -0.148 nan 4.420 nan 0.000 0.218 60 P C 1.320 178.618 177.300 -0.004 0.000 1.148 60 P CA 1.678 64.780 63.100 0.002 0.000 0.822 60 P CB -0.013 31.689 31.700 0.002 0.000 0.784 61 S N -2.295 113.398 115.700 -0.012 0.000 2.558 61 S HA 0.106 4.572 4.470 -0.006 0.000 0.217 61 S C 0.750 175.337 174.600 -0.022 0.000 0.975 61 S CA -0.256 57.932 58.200 -0.020 0.000 0.912 61 S CB -0.718 62.464 63.200 -0.030 0.000 0.776 61 S HN -0.012 nan 8.310 nan 0.000 0.526 62 V N 1.581 121.485 119.914 -0.016 0.000 2.713 62 V HA 0.498 4.615 4.120 -0.006 0.000 0.307 62 V C 0.483 176.572 176.094 -0.008 0.000 1.052 62 V CA -1.031 61.259 62.300 -0.016 0.000 0.967 62 V CB 1.804 33.617 31.823 -0.016 0.000 1.019 62 V HN 0.308 nan 8.190 nan 0.000 0.459 63 R N 2.472 122.967 120.500 -0.008 0.000 2.335 63 R HA 0.320 4.656 4.340 -0.006 0.000 0.210 63 R C 0.048 176.345 176.300 -0.004 0.000 0.892 63 R CA 0.007 56.105 56.100 -0.003 0.000 1.048 63 R CB 0.494 30.793 30.300 -0.001 0.000 1.067 63 R HN 0.555 nan 8.270 nan 0.000 0.524 64 K N 0.809 121.204 120.400 -0.008 0.000 2.565 64 K HA 0.220 4.537 4.320 -0.006 0.000 0.251 64 K C -1.710 174.882 176.600 -0.013 0.000 0.956 64 K CA -0.308 55.974 56.287 -0.010 0.000 0.809 64 K CB 2.230 34.726 32.500 -0.007 0.000 1.267 64 K HN -0.206 nan 8.250 nan 0.000 0.438 65 T N 3.381 117.924 114.554 -0.019 0.000 2.847 65 T HA 0.185 4.531 4.350 -0.006 0.000 0.291 65 T C -0.708 173.977 174.700 -0.025 0.000 0.998 65 T CA -0.790 61.296 62.100 -0.023 0.000 0.967 65 T CB 1.095 69.945 68.868 -0.031 0.000 0.954 65 T HN 0.659 nan 8.240 nan 0.000 0.441 66 E N 3.431 123.619 120.200 -0.020 0.000 2.371 66 E HA 0.347 4.694 4.350 -0.006 0.000 0.257 66 E C -0.225 176.361 176.600 -0.023 0.000 1.134 66 E CA -0.879 55.511 56.400 -0.017 0.000 0.919 66 E CB 0.685 30.378 29.700 -0.010 0.000 1.025 66 E HN 0.416 nan 8.360 nan 0.000 0.438 67 I N 2.778 123.340 120.570 -0.014 0.000 2.581 67 I HA -0.078 4.089 4.170 -0.006 0.000 0.285 67 I C 0.799 176.902 176.117 -0.022 0.000 1.129 67 I CA 0.467 61.753 61.300 -0.022 0.000 1.397 67 I CB 0.247 38.259 38.000 0.020 0.000 1.399 67 I HN 0.782 nan 8.210 nan 0.000 0.537 68 S N 3.917 119.592 115.700 -0.040 0.000 2.653 68 S HA 0.156 4.623 4.470 -0.006 0.000 0.259 68 S C 0.445 175.027 174.600 -0.030 0.000 1.076 68 S CA -0.478 57.706 58.200 -0.027 0.000 1.051 68 S CB 0.313 63.501 63.200 -0.020 0.000 0.994 68 S HN 0.646 nan 8.310 nan 0.000 0.552 69 E N 1.769 121.940 120.200 -0.049 0.000 2.026 69 E HA 0.401 4.748 4.350 -0.006 0.000 0.253 69 E C -1.215 175.352 176.600 -0.054 0.000 1.056 69 E CA -0.111 56.268 56.400 -0.035 0.000 0.927 69 E CB 0.538 30.226 29.700 -0.020 0.000 1.172 69 E HN 0.540 nan 8.360 nan 0.000 0.445 70 I N 2.683 123.236 120.570 -0.028 0.000 2.359 70 I HA 0.208 4.375 4.170 -0.006 0.000 0.284 70 I C -0.242 175.931 176.117 0.094 0.000 1.018 70 I CA -0.613 60.685 61.300 -0.003 0.000 1.173 70 I CB 0.961 38.986 38.000 0.041 0.000 1.326 70 I HN 0.134 nan 8.210 nan 0.000 0.462 71 D N 4.061 124.504 120.400 0.072 0.000 2.252 71 D HA 0.321 4.958 4.640 -0.006 0.000 0.245 71 D C 0.110 176.382 176.300 -0.046 0.000 1.009 71 D CA -0.286 53.727 54.000 0.022 0.000 0.870 71 D CB 2.055 42.825 40.800 -0.049 0.000 1.251 71 D HN 0.450 nan 8.370 nan 0.000 0.460 72 T N -1.946 112.477 114.554 -0.219 0.000 2.918 72 T HA 0.346 4.692 4.350 -0.006 0.000 0.302 72 T C 0.354 174.831 174.700 -0.372 0.000 1.045 72 T CA -0.713 61.042 62.100 -0.575 0.000 1.114 72 T CB 0.693 69.265 68.868 -0.493 0.000 0.965 72 T HN 0.036 nan 8.240 nan 0.000 0.540 73 V N 3.496 123.160 119.914 -0.417 0.000 2.407 73 V HA 0.400 4.516 4.120 -0.006 0.000 0.278 73 V C 1.464 177.423 176.094 -0.224 0.000 1.037 73 V CA -0.055 62.077 62.300 -0.279 0.000 0.900 73 V CB 1.064 32.725 31.823 -0.271 0.000 0.983 73 V HN 1.244 nan 8.190 nan 0.000 0.459 74 T N -0.889 113.565 114.554 -0.166 0.000 2.959 74 T HA 0.160 4.506 4.350 -0.006 0.000 0.254 74 T C 0.357 174.999 174.700 -0.096 0.000 1.003 74 T CA -0.280 61.750 62.100 -0.116 0.000 0.950 74 T CB 0.119 68.924 68.868 -0.105 0.000 1.090 74 T HN 0.561 nan 8.240 nan 0.000 0.503 75 D N 2.594 122.928 120.400 -0.111 0.000 2.362 75 D HA 0.122 4.759 4.640 -0.006 0.000 0.242 75 D C 0.486 176.732 176.300 -0.090 0.000 1.132 75 D CA 0.001 53.942 54.000 -0.099 0.000 0.907 75 D CB 1.120 41.854 40.800 -0.111 0.000 1.195 75 D HN 0.532 nan 8.370 nan 0.000 0.429 76 E N -0.327 119.824 120.200 -0.081 0.000 2.548 76 E HA 0.055 4.402 4.350 -0.006 0.000 0.206 76 E C 0.064 176.615 176.600 -0.082 0.000 1.005 76 E CA -0.210 56.142 56.400 -0.080 0.000 0.951 76 E CB 0.687 30.337 29.700 -0.083 0.000 1.035 76 E HN 0.073 nan 8.360 nan 0.000 0.470 77 S N 1.168 116.821 115.700 -0.079 0.000 2.475 77 S HA 0.239 4.706 4.470 -0.006 0.000 0.281 77 S C 0.884 175.443 174.600 -0.069 0.000 1.198 77 S CA -0.566 57.593 58.200 -0.069 0.000 1.063 77 S CB 0.666 63.826 63.200 -0.065 0.000 0.972 77 S HN 0.263 nan 8.310 nan 0.000 0.486 78 L N 4.255 125.446 121.223 -0.053 0.000 2.552 78 L HA 0.012 4.348 4.340 -0.006 0.000 0.227 78 L C 2.125 178.970 176.870 -0.041 0.000 1.146 78 L CA 0.769 55.584 54.840 -0.042 0.000 0.858 78 L CB -0.288 41.754 42.059 -0.028 0.000 0.969 78 L HN 0.824 nan 8.230 nan 0.000 0.451 79 S N -1.152 114.518 115.700 -0.049 0.000 2.524 79 S HA 0.059 4.526 4.470 -0.006 0.000 0.216 79 S C 0.657 175.214 174.600 -0.073 0.000 0.987 79 S CA -0.296 57.874 58.200 -0.049 0.000 0.909 79 S CB -0.013 63.163 63.200 -0.041 0.000 0.781 79 S HN 0.268 nan 8.310 nan 0.000 0.521 80 L N 3.301 124.467 121.223 -0.095 0.000 2.278 80 L HA 0.412 4.749 4.340 -0.006 0.000 0.287 80 L C -1.008 175.742 176.870 -0.199 0.000 1.072 80 L CA -0.571 54.190 54.840 -0.132 0.000 0.819 80 L CB 1.029 43.010 42.059 -0.130 0.000 1.176 80 L HN 0.036 nan 8.230 nan 0.000 0.435 81 V N 7.514 127.288 119.914 -0.233 0.000 2.408 81 V HA 0.220 4.336 4.120 -0.006 0.000 0.267 81 V C -1.929 173.888 176.094 -0.462 0.000 1.047 81 V CA -1.626 60.433 62.300 -0.401 0.000 0.937 81 V CB 0.822 32.467 31.823 -0.296 0.000 0.999 81 V HN 0.711 nan 8.190 nan 0.000 0.472 82 P HA 0.073 nan 4.420 nan 0.000 0.260 82 P C 0.429 177.407 177.300 -0.536 0.000 1.185 82 P CA 0.559 63.358 63.100 -0.501 0.000 0.763 82 P CB 0.072 31.480 31.700 -0.486 0.000 0.776 83 N N 1.156 119.562 118.700 -0.491 0.000 2.828 83 N HA -0.211 4.525 4.740 -0.006 0.000 0.248 83 N C 1.086 176.356 175.510 -0.398 0.000 1.044 83 N CA 1.280 53.963 53.050 -0.612 0.000 0.851 83 N CB -1.467 36.196 38.487 -1.373 0.000 1.136 83 N HN 0.618 nan 8.380 nan 0.000 0.572 84 E N 0.416 120.461 120.200 -0.258 0.000 2.110 84 E HA -0.161 4.185 4.350 -0.006 0.000 0.193 84 E C 1.000 177.558 176.600 -0.071 0.000 0.988 84 E CA 1.155 57.490 56.400 -0.109 0.000 0.804 84 E CB 0.094 29.729 29.700 -0.109 0.000 0.745 84 E HN 0.307 nan 8.360 nan 0.000 0.458 85 D N 0.720 121.058 120.400 -0.104 0.000 2.084 85 D HA -0.168 4.469 4.640 -0.006 0.000 0.194 85 D C 1.882 178.152 176.300 -0.050 0.000 0.990 85 D CA 1.141 55.097 54.000 -0.073 0.000 0.826 85 D CB -0.042 40.706 40.800 -0.086 0.000 0.971 85 D HN 0.198 nan 8.370 nan 0.000 0.453 86 K N 0.344 120.705 120.400 -0.065 0.000 2.044 86 K HA -0.195 4.121 4.320 -0.006 0.000 0.210 86 K C 2.184 178.810 176.600 0.044 0.000 1.049 86 K CA 0.764 57.042 56.287 -0.015 0.000 0.927 86 K CB -0.305 32.185 32.500 -0.016 0.000 0.713 86 K HN 0.050 nan 8.250 nan 0.000 0.443 87 L N 1.602 122.884 121.223 0.098 0.000 2.017 87 L HA -0.147 4.190 4.340 -0.006 0.000 0.208 87 L C 2.185 179.080 176.870 0.042 0.000 1.073 87 L CA 1.582 56.494 54.840 0.119 0.000 0.745 87 L CB -0.275 41.897 42.059 0.189 0.000 0.894 87 L HN 0.040 nan 8.230 nan 0.000 0.432 88 R N -1.283 119.229 120.500 0.020 0.000 2.096 88 R HA -0.131 4.206 4.340 -0.006 0.000 0.235 88 R C 2.049 178.339 176.300 -0.017 0.000 1.127 88 R CA 1.717 57.818 56.100 0.001 0.000 0.968 88 R CB -0.793 29.503 30.300 -0.006 0.000 0.861 88 R HN 0.430 nan 8.270 nan 0.000 0.440 89 T N 1.504 116.046 114.554 -0.021 0.000 2.684 89 T HA -0.121 4.225 4.350 -0.006 0.000 0.267 89 T C 1.916 176.586 174.700 -0.049 0.000 1.036 89 T CA 1.233 63.312 62.100 -0.035 0.000 1.148 89 T CB -0.117 68.732 68.868 -0.031 0.000 0.863 89 T HN 0.163 nan 8.240 nan 0.000 0.436 90 I N 1.001 121.549 120.570 -0.036 0.000 2.252 90 I HA -0.152 4.015 4.170 -0.006 0.000 0.245 90 I C 2.918 178.988 176.117 -0.078 0.000 1.102 90 I CA 0.959 62.225 61.300 -0.055 0.000 1.385 90 I CB -0.510 37.469 38.000 -0.033 0.000 1.064 90 I HN 0.204 nan 8.210 nan 0.000 0.414 91 A N 1.280 124.071 122.820 -0.048 0.000 1.865 91 A HA -0.253 4.063 4.320 -0.006 0.000 0.217 91 A C 2.033 179.564 177.584 -0.089 0.000 1.191 91 A CA 2.176 54.185 52.037 -0.047 0.000 0.623 91 A CB -0.788 18.209 19.000 -0.005 0.000 0.826 91 A HN 0.409 nan 8.150 nan 0.000 0.444 92 N N 0.228 118.878 118.700 -0.083 0.000 2.104 92 N HA -0.192 4.545 4.740 -0.006 0.000 0.190 92 N C 1.706 177.073 175.510 -0.239 0.000 1.024 92 N CA 1.671 54.655 53.050 -0.110 0.000 0.853 92 N CB -0.525 37.921 38.487 -0.068 0.000 1.008 92 N HN 0.854 nan 8.380 nan 0.000 0.424 93 E N 0.087 120.150 120.200 -0.229 0.000 2.409 93 E HA -0.092 4.255 4.350 -0.006 0.000 0.198 93 E C 0.025 176.332 176.600 -0.488 0.000 1.024 93 E CA 0.914 57.135 56.400 -0.299 0.000 0.861 93 E CB -0.157 29.438 29.700 -0.176 0.000 0.788 93 E HN 0.349 nan 8.360 nan 0.000 0.521 94 N N -0.713 117.711 118.700 -0.461 0.000 2.238 94 N HA 0.113 4.850 4.740 -0.006 0.000 0.235 94 N C -1.161 174.185 175.510 -0.273 0.000 1.209 94 N CA -0.223 52.569 53.050 -0.430 0.000 0.879 94 N CB 0.453 38.807 38.487 -0.222 0.000 1.136 94 N HN 0.094 nan 8.380 nan 0.000 0.517 95 Y N -1.695 118.606 120.300 0.001 0.000 3.825 95 Y HA -0.251 4.296 4.550 -0.005 0.000 0.221 95 Y C 1.216 177.131 175.900 0.025 0.000 1.195 95 Y CA 0.199 58.310 58.100 0.017 0.000 1.699 95 Y CB -2.241 36.237 38.460 0.029 0.000 1.531 95 Y HN 0.131 nan 8.280 nan 0.000 0.640 96 G N -0.273 108.570 108.800 0.070 0.000 2.516 96 G HA2 0.468 4.425 3.960 -0.006 0.000 0.276 96 G HA3 0.468 4.425 3.960 -0.006 0.000 0.276 96 G C -0.313 174.630 174.900 0.071 0.000 1.390 96 G CA 0.052 45.192 45.100 0.067 0.000 1.050 96 G HN 0.529 nan 8.290 nan 0.000 0.519 97 S N -1.238 114.501 115.700 0.066 0.000 2.737 97 S HA 0.404 4.871 4.470 -0.006 0.000 0.269 97 S C -0.713 173.923 174.600 0.060 0.000 1.150 97 S CA -0.657 57.580 58.200 0.062 0.000 1.077 97 S CB 0.822 64.062 63.200 0.066 0.000 1.075 97 S HN 0.495 nan 8.310 nan 0.000 0.476 98 V N 5.157 125.103 119.914 0.055 0.000 2.583 98 V HA 0.538 4.655 4.120 -0.006 0.000 0.287 98 V C -0.035 176.104 176.094 0.075 0.000 1.051 98 V CA -0.277 62.061 62.300 0.063 0.000 1.010 98 V CB 1.471 33.327 31.823 0.054 0.000 0.988 98 V HN 0.681 nan 8.190 nan 0.000 0.478 99 V N 3.819 123.796 119.914 0.105 0.000 2.709 99 V HA 0.550 4.667 4.120 -0.006 0.000 0.308 99 V C -0.096 176.110 176.094 0.186 0.000 1.062 99 V CA -0.375 62.004 62.300 0.131 0.000 0.901 99 V CB 2.505 34.418 31.823 0.150 0.000 1.003 99 V HN 0.937 nan 8.190 nan 0.000 0.425 100 T N 4.507 119.129 114.554 0.112 0.000 2.848 100 T HA 0.510 4.857 4.350 -0.006 0.000 0.285 100 T C -0.683 173.965 174.700 -0.087 0.000 0.995 100 T CA -0.650 61.485 62.100 0.057 0.000 0.970 100 T CB 1.417 70.311 68.868 0.043 0.000 0.976 100 T HN 0.728 nan 8.240 nan 0.000 0.441 101 K N 1.288 121.471 120.400 -0.362 0.000 2.376 101 K HA 0.595 4.912 4.320 -0.006 0.000 0.257 101 K C 0.586 177.013 176.600 -0.289 0.000 0.939 101 K CA -0.604 55.412 56.287 -0.453 0.000 0.809 101 K CB 0.988 32.938 32.500 -0.916 0.000 1.121 101 K HN 0.555 nan 8.250 nan 0.000 0.425 102 S N 2.101 117.728 115.700 -0.121 0.000 2.651 102 S HA 0.234 4.700 4.470 -0.006 0.000 0.259 102 S C 1.226 175.807 174.600 -0.032 0.000 1.073 102 S CA 0.250 58.439 58.200 -0.020 0.000 1.090 102 S CB 0.496 63.754 63.200 0.096 0.000 1.042 102 S HN 1.164 nan 8.310 nan 0.000 0.581 103 G N 2.200 110.978 108.800 -0.037 0.000 2.148 103 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.254 103 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.254 103 G C 0.995 175.902 174.900 0.012 0.000 0.981 103 G CA 0.901 46.001 45.100 0.000 0.000 0.670 103 G HN 1.455 nan 8.290 nan 0.000 0.528 104 S N -0.265 115.437 115.700 0.004 0.000 2.465 104 S HA -0.105 4.362 4.470 -0.006 0.000 0.241 104 S C 1.740 176.338 174.600 -0.003 0.000 1.000 104 S CA 1.510 59.711 58.200 0.001 0.000 0.964 104 S CB -0.151 63.048 63.200 -0.001 0.000 0.763 104 S HN 0.448 nan 8.310 nan 0.000 0.512 105 N N 0.595 119.296 118.700 0.003 0.000 2.398 105 N HA 0.152 4.889 4.740 -0.006 0.000 0.188 105 N C 0.919 176.436 175.510 0.012 0.000 1.122 105 N CA 0.931 53.984 53.050 0.005 0.000 0.866 105 N CB 0.181 38.672 38.487 0.007 0.000 0.970 105 N HN 0.527 nan 8.380 nan 0.000 0.462 106 T N -0.370 114.197 114.554 0.021 0.000 3.098 106 T HA 0.280 4.627 4.350 -0.006 0.000 0.246 106 T C 0.712 175.434 174.700 0.036 0.000 0.983 106 T CA -0.004 62.118 62.100 0.036 0.000 1.094 106 T CB 0.788 69.691 68.868 0.059 0.000 1.035 106 T HN -0.061 nan 8.240 nan 0.000 0.456 107 M N 2.154 121.776 119.600 0.037 0.000 2.274 107 M HA 0.404 4.880 4.480 -0.006 0.000 0.344 107 M C 0.318 176.591 176.300 -0.045 0.000 1.161 107 M CA 0.183 55.508 55.300 0.043 0.000 1.126 107 M CB 0.520 33.169 32.600 0.082 0.000 1.522 107 M HN 0.090 nan 8.290 nan 0.000 0.461 108 N N -0.202 118.418 118.700 -0.133 0.000 2.348 108 N HA 0.166 4.903 4.740 -0.006 0.000 0.183 108 N C 0.240 175.384 175.510 -0.610 0.000 1.094 108 N CA 0.382 53.163 53.050 -0.449 0.000 0.885 108 N CB 0.612 38.664 38.487 -0.725 0.000 1.065 108 N HN 0.423 nan 8.380 nan 0.000 0.472 109 F N -0.099 119.910 119.950 0.099 0.000 2.817 109 F HA 0.302 4.826 4.527 -0.005 0.000 0.333 109 F C 0.201 175.997 175.800 -0.007 0.000 1.085 109 F CA -0.598 57.462 58.000 0.099 0.000 1.170 109 F CB 0.591 39.711 39.000 0.201 0.000 1.066 109 F HN -0.215 nan 8.300 nan 0.000 0.564 110 V N -1.510 118.477 119.914 0.121 0.000 2.962 110 V HA 0.800 4.917 4.120 -0.006 0.000 0.313 110 V C -0.798 175.314 176.094 0.031 0.000 1.099 110 V CA -0.865 61.436 62.300 0.001 0.000 0.971 110 V CB 2.589 34.431 31.823 0.032 0.000 1.028 110 V HN -0.048 nan 8.190 nan 0.000 0.430 111 R N 1.644 122.167 120.500 0.038 0.000 2.673 111 R HA 0.841 5.177 4.340 -0.006 0.000 0.281 111 R C -1.101 175.219 176.300 0.033 0.000 0.991 111 R CA -0.493 55.656 56.100 0.081 0.000 0.896 111 R CB 1.817 32.222 30.300 0.176 0.000 1.201 111 R HN 1.000 nan 8.270 nan 0.000 0.457 112 S N -0.016 115.606 115.700 -0.129 0.000 2.562 112 S HA 0.774 5.241 4.470 -0.006 0.000 0.274 112 S C -0.492 173.836 174.600 -0.453 0.000 1.160 112 S CA 0.386 58.399 58.200 -0.312 0.000 0.933 112 S CB 1.464 64.623 63.200 -0.068 0.000 1.100 112 S HN 0.946 nan 8.310 nan 0.000 0.468 113 G N 2.716 111.095 108.800 -0.702 0.000 2.480 113 G HA2 0.325 4.282 3.960 -0.006 0.000 0.109 113 G HA3 0.325 4.282 3.960 -0.006 0.000 0.109 113 G C -1.935 172.787 174.900 -0.296 0.000 1.172 113 G CA 0.316 45.129 45.100 -0.478 0.000 1.091 113 G HN 1.713 nan 8.290 nan 0.000 0.464 114 Y N -1.647 118.669 120.300 0.026 0.000 2.656 114 Y HA 0.830 5.376 4.550 -0.006 0.000 0.334 114 Y C -0.700 175.345 175.900 0.242 0.000 1.179 114 Y CA -0.825 57.381 58.100 0.177 0.000 1.050 114 Y CB 1.491 39.959 38.460 0.014 0.000 1.308 114 Y HN 0.873 nan 8.280 nan 0.000 0.456 115 T N 2.947 117.792 114.554 0.486 0.000 2.881 115 T HA 0.782 5.129 4.350 -0.006 0.000 0.291 115 T C -1.552 173.304 174.700 0.260 0.000 0.990 115 T CA -0.380 61.919 62.100 0.332 0.000 0.976 115 T CB 0.226 69.207 68.868 0.189 0.000 0.970 115 T HN 0.682 nan 8.240 nan 0.000 0.438 116 I N 3.479 124.170 120.570 0.201 0.000 2.656 116 I HA 0.342 4.508 4.170 -0.006 0.000 0.292 116 I C -0.969 175.173 176.117 0.041 0.000 1.144 116 I CA -1.027 60.302 61.300 0.048 0.000 1.038 116 I CB 2.378 40.319 38.000 -0.099 0.000 1.244 116 I HN 0.519 nan 8.210 nan 0.000 0.420 117 D N 5.045 125.453 120.400 0.013 0.000 2.365 117 D HA 0.142 4.779 4.640 -0.006 0.000 0.237 117 D C 0.899 177.232 176.300 0.055 0.000 1.190 117 D CA -0.208 53.820 54.000 0.047 0.000 0.867 117 D CB 1.528 42.368 40.800 0.067 0.000 1.050 117 D HN 0.373 nan 8.370 nan 0.000 0.491 118 V N 2.378 122.324 119.914 0.053 0.000 3.306 118 V HA -0.036 4.081 4.120 -0.006 0.000 0.264 118 V C 1.404 177.545 176.094 0.079 0.000 1.149 118 V CA 0.975 63.302 62.300 0.045 0.000 1.143 118 V CB -0.516 31.330 31.823 0.037 0.000 0.767 118 V HN 0.446 nan 8.190 nan 0.000 0.476 119 V N -2.102 117.874 119.914 0.103 0.000 3.099 119 V HA 0.369 4.485 4.120 -0.006 0.000 0.356 119 V C 0.946 177.146 176.094 0.176 0.000 1.364 119 V CA -0.549 61.828 62.300 0.129 0.000 1.229 119 V CB -1.398 30.495 31.823 0.118 0.000 1.227 119 V HN 0.654 nan 8.190 nan 0.000 0.493 120 H N 2.257 121.360 119.070 0.055 0.000 2.972 120 H HA 0.284 4.837 4.556 -0.005 0.000 0.343 120 H C -0.742 174.657 175.328 0.118 0.000 1.054 120 H CA 1.453 57.509 56.048 0.013 0.000 1.412 120 H CB 0.734 30.471 29.762 -0.042 0.000 1.385 120 H HN 0.736 nan 8.280 nan 0.000 0.600 121 Y N 1.453 121.387 120.300 -0.611 0.000 2.670 121 Y HA 0.470 5.016 4.550 -0.005 0.000 0.334 121 Y C 0.214 175.795 175.900 -0.531 0.000 1.185 121 Y CA -0.306 57.566 58.100 -0.381 0.000 1.053 121 Y CB 0.517 38.891 38.460 -0.143 0.000 1.298 121 Y HN 0.952 nan 8.280 nan 0.000 0.459 122 G N 0.952 109.699 108.800 -0.089 0.000 2.593 122 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.237 122 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.237 122 G C -0.216 174.631 174.900 -0.089 0.000 1.312 122 G CA 0.494 45.535 45.100 -0.098 0.000 0.896 122 G HN 1.691 nan 8.290 nan 0.000 0.574 123 L N -0.349 120.825 121.223 -0.082 0.000 2.607 123 L HA 0.475 4.811 4.340 -0.006 0.000 0.228 123 L C 1.540 178.406 176.870 -0.007 0.000 1.123 123 L CA 0.780 55.613 54.840 -0.013 0.000 0.890 123 L CB -0.446 41.604 42.059 -0.015 0.000 1.103 123 L HN 0.816 nan 8.230 nan 0.000 0.468 124 R N -0.451 120.009 120.500 -0.067 0.000 2.707 124 R HA 0.208 4.545 4.340 -0.006 0.000 0.270 124 R C -0.790 175.578 176.300 0.113 0.000 1.083 124 R CA -0.599 55.479 56.100 -0.036 0.000 1.182 124 R CB 0.007 30.220 30.300 -0.145 0.000 1.084 124 R HN -0.005 nan 8.270 nan 0.000 0.528 125 D N 0.849 121.256 120.400 0.012 0.000 2.493 125 D HA -0.029 4.608 4.640 -0.006 0.000 0.240 125 D C 0.522 176.789 176.300 -0.055 0.000 1.142 125 D CA 0.392 54.353 54.000 -0.065 0.000 0.872 125 D CB 1.154 41.892 40.800 -0.102 0.000 1.173 125 D HN 0.551 nan 8.370 nan 0.000 0.467 126 K N 1.117 121.338 120.400 -0.298 0.000 2.202 126 K HA 0.182 4.499 4.320 -0.006 0.000 0.201 126 K C 0.806 177.237 176.600 -0.281 0.000 1.051 126 K CA 0.592 56.622 56.287 -0.429 0.000 0.977 126 K CB 0.383 32.424 32.500 -0.765 0.000 0.792 126 K HN 0.592 nan 8.250 nan 0.000 0.469 127 G N -1.202 107.362 108.800 -0.393 0.000 2.356 127 G HA2 0.118 4.075 3.960 -0.006 0.000 0.266 127 G HA3 0.118 4.075 3.960 -0.006 0.000 0.266 127 G C -1.898 172.629 174.900 -0.621 0.000 1.312 127 G CA -0.872 44.007 45.100 -0.368 0.000 0.922 127 G HN 0.079 nan 8.290 nan 0.000 0.480 128 Y N -1.681 118.617 120.300 -0.003 0.000 2.562 128 Y HA 0.690 5.236 4.550 -0.006 0.000 0.345 128 Y C -0.042 175.939 175.900 0.135 0.000 1.045 128 Y CA -0.946 57.165 58.100 0.017 0.000 1.028 128 Y CB 2.621 41.084 38.460 0.004 0.000 1.297 128 Y HN 0.439 nan 8.280 nan 0.000 0.463 129 V N 2.687 122.774 119.914 0.288 0.000 2.656 129 V HA 0.617 4.734 4.120 -0.006 0.000 0.307 129 V C -1.312 175.040 176.094 0.430 0.000 1.051 129 V CA -0.979 61.520 62.300 0.331 0.000 0.893 129 V CB 1.634 33.616 31.823 0.264 0.000 0.999 129 V HN 0.745 nan 8.190 nan 0.000 0.426 130 Y N 3.678 124.141 120.300 0.271 0.000 2.656 130 Y HA 0.831 5.378 4.550 -0.006 0.000 0.334 130 Y C -1.479 174.572 175.900 0.251 0.000 1.179 130 Y CA -1.694 56.554 58.100 0.246 0.000 1.050 130 Y CB 1.516 40.019 38.460 0.071 0.000 1.308 130 Y HN 0.709 nan 8.280 nan 0.000 0.456 131 Y N 0.685 121.067 120.300 0.136 0.000 2.581 131 Y HA 0.882 5.428 4.550 -0.006 0.000 0.345 131 Y C -1.551 174.445 175.900 0.159 0.000 1.036 131 Y CA -1.384 56.719 58.100 0.004 0.000 1.042 131 Y CB 2.278 40.672 38.460 -0.111 0.000 1.289 131 Y HN 0.919 nan 8.280 nan 0.000 0.471 132 K N 1.456 121.881 120.400 0.042 0.000 2.579 132 K HA 0.864 5.181 4.320 -0.006 0.000 0.284 132 K C -1.530 174.948 176.600 -0.204 0.000 0.990 132 K CA -0.922 55.265 56.287 -0.167 0.000 0.880 132 K CB 2.012 34.442 32.500 -0.117 0.000 1.488 132 K HN 1.270 nan 8.250 nan 0.000 0.425 133 G N 0.240 108.763 108.800 -0.462 0.000 2.690 133 G HA2 0.606 4.562 3.960 -0.006 0.000 0.291 133 G HA3 0.606 4.562 3.960 -0.006 0.000 0.291 133 G C -1.155 173.582 174.900 -0.271 0.000 1.403 133 G CA -0.561 44.049 45.100 -0.818 0.000 0.864 133 G HN 0.795 nan 8.290 nan 0.000 0.480 134 V N -2.668 117.239 119.914 -0.013 0.000 2.919 134 V HA 0.751 4.867 4.120 -0.006 0.000 0.316 134 V C 0.152 176.401 176.094 0.257 0.000 1.077 134 V CA -1.056 61.280 62.300 0.060 0.000 0.977 134 V CB 1.424 33.156 31.823 -0.152 0.000 1.039 134 V HN 1.088 nan 8.190 nan 0.000 0.441 135 H N -1.326 117.883 119.070 0.231 0.000 2.765 135 H HA -0.087 4.465 4.556 -0.006 0.000 0.332 135 H C -2.595 172.796 175.328 0.105 0.000 1.180 135 H CA 0.572 56.691 56.048 0.118 0.000 1.142 135 H CB -1.780 28.012 29.762 0.049 0.000 1.576 135 H HN 0.671 nan 8.280 nan 0.000 0.420 136 P HA -0.005 nan 4.420 nan 0.000 0.262 136 P C 0.140 177.420 177.300 -0.032 0.000 1.182 136 P CA 0.461 63.540 63.100 -0.035 0.000 0.761 136 P CB 0.716 32.399 31.700 -0.027 0.000 0.795 137 S N 3.092 118.755 115.700 -0.061 0.000 2.549 137 S HA 0.051 4.518 4.470 -0.006 0.000 0.283 137 S C 1.171 175.755 174.600 -0.027 0.000 1.320 137 S CA -0.136 58.040 58.200 -0.040 0.000 1.058 137 S CB 0.382 63.569 63.200 -0.022 0.000 0.882 137 S HN 0.394 nan 8.310 nan 0.000 0.498 138 K N 1.218 121.597 120.400 -0.035 0.000 2.355 138 K HA 0.151 4.468 4.320 -0.006 0.000 0.198 138 K C -0.119 176.469 176.600 -0.020 0.000 1.039 138 K CA 0.406 56.680 56.287 -0.022 0.000 1.075 138 K CB 0.470 32.953 32.500 -0.028 0.000 0.870 138 K HN 0.605 nan 8.250 nan 0.000 0.540 139 E N 1.399 121.576 120.200 -0.038 0.000 2.234 139 E HA 0.365 4.712 4.350 -0.006 0.000 0.266 139 E C -0.998 175.555 176.600 -0.079 0.000 0.877 139 E CA -0.435 55.935 56.400 -0.050 0.000 0.758 139 E CB 2.255 31.921 29.700 -0.058 0.000 1.170 139 E HN -0.035 nan 8.360 nan 0.000 0.415 140 L N 3.172 124.330 121.223 -0.110 0.000 2.334 140 L HA 0.509 4.845 4.340 -0.006 0.000 0.273 140 L C -2.317 174.322 176.870 -0.385 0.000 1.013 140 L CA -2.579 52.105 54.840 -0.261 0.000 0.816 140 L CB 1.318 43.280 42.059 -0.162 0.000 1.278 140 L HN 0.215 nan 8.230 nan 0.000 0.431 141 P HA -0.058 nan 4.420 nan 0.000 0.264 141 P C 0.123 177.220 177.300 -0.338 0.000 1.179 141 P CA 0.097 62.887 63.100 -0.516 0.000 0.763 141 P CB 0.682 31.968 31.700 -0.690 0.000 0.806 142 K N 2.385 122.701 120.400 -0.140 0.000 2.063 142 K HA -0.028 4.288 4.320 -0.006 0.000 0.208 142 K C 0.950 177.564 176.600 0.023 0.000 1.048 142 K CA 1.982 58.242 56.287 -0.046 0.000 0.928 142 K CB -0.512 31.975 32.500 -0.022 0.000 0.713 142 K HN 0.686 nan 8.250 nan 0.000 0.442 143 G N -2.251 106.583 108.800 0.057 0.000 2.494 143 G HA2 0.367 4.324 3.960 -0.006 0.000 0.308 143 G HA3 0.367 4.324 3.960 -0.006 0.000 0.308 143 G C -1.449 173.552 174.900 0.168 0.000 1.263 143 G CA -0.387 44.797 45.100 0.139 0.000 0.840 143 G HN 0.252 nan 8.290 nan 0.000 0.479 144 N N -1.880 116.903 118.700 0.139 0.000 6.584 144 N HA -0.176 4.560 4.740 -0.006 0.000 0.411 144 N C -0.842 174.764 175.510 0.159 0.000 0.981 144 N CA 0.896 54.018 53.050 0.120 0.000 1.762 144 N CB -0.573 37.971 38.487 0.096 0.000 0.760 144 N HN 0.723 nan 8.380 nan 0.000 0.447 145 I N 1.205 121.840 120.570 0.110 0.000 2.312 145 I HA 0.347 4.514 4.170 -0.006 0.000 0.290 145 I C 0.007 176.199 176.117 0.126 0.000 1.008 145 I CA -0.575 60.780 61.300 0.092 0.000 1.226 145 I CB 0.771 38.795 38.000 0.040 0.000 1.371 145 I HN 0.252 nan 8.210 nan 0.000 0.468 146 I N 7.173 127.856 120.570 0.189 0.000 2.404 146 I HA 0.334 4.500 4.170 -0.006 0.000 0.293 146 I C 0.073 176.315 176.117 0.209 0.000 0.992 146 I CA -0.812 60.618 61.300 0.216 0.000 1.149 146 I CB 1.832 40.075 38.000 0.406 0.000 1.315 146 I HN 0.117 nan 8.210 nan 0.000 0.446 147 V N 7.422 127.395 119.914 0.099 0.000 2.498 147 V HA 0.266 4.383 4.120 -0.006 0.000 0.279 147 V C -0.643 175.495 176.094 0.074 0.000 1.048 147 V CA -0.347 62.028 62.300 0.126 0.000 0.967 147 V CB 0.706 32.568 31.823 0.066 0.000 0.988 147 V HN 0.456 nan 8.190 nan 0.000 0.473 148 Y N 3.270 123.670 120.300 0.166 0.000 2.364 148 Y HA 0.582 5.129 4.550 -0.005 0.000 0.340 148 Y C 0.311 176.372 175.900 0.268 0.000 0.975 148 Y CA -0.661 57.569 58.100 0.217 0.000 1.089 148 Y CB 1.843 40.433 38.460 0.216 0.000 1.192 148 Y HN 0.533 nan 8.280 nan 0.000 0.454 149 Q N 1.671 121.676 119.800 0.341 0.000 2.375 149 Q HA 0.765 5.102 4.340 -0.006 0.000 0.271 149 Q C -0.361 175.820 176.000 0.302 0.000 1.074 149 Q CA -0.857 55.111 55.803 0.275 0.000 0.808 149 Q CB 3.039 31.873 28.738 0.161 0.000 1.327 149 Q HN 0.941 nan 8.270 nan 0.000 0.441 150 G N 1.169 110.157 108.800 0.313 0.000 2.726 150 G HA2 0.411 4.368 3.960 -0.006 0.000 0.198 150 G HA3 0.411 4.368 3.960 -0.006 0.000 0.198 150 G C -1.310 173.778 174.900 0.314 0.000 1.195 150 G CA -0.434 44.849 45.100 0.306 0.000 0.951 150 G HN 0.490 nan 8.290 nan 0.000 0.532 151 E N -0.809 119.602 120.200 0.352 0.000 2.423 151 E HA 0.548 4.895 4.350 -0.006 0.000 0.269 151 E C -1.276 175.651 176.600 0.544 0.000 0.948 151 E CA -0.935 55.697 56.400 0.386 0.000 0.802 151 E CB 2.740 32.577 29.700 0.228 0.000 1.339 151 E HN 0.672 nan 8.360 nan 0.000 0.445 152 W N 0.360 121.826 121.300 0.277 0.000 3.062 152 W HA 0.664 5.322 4.660 -0.003 0.000 0.336 152 W C -1.401 175.247 176.519 0.216 0.000 1.224 152 W CA -0.635 56.881 57.345 0.285 0.000 1.159 152 W CB 0.798 30.478 29.460 0.368 0.000 1.454 152 W HN 0.401 nan 8.180 nan 0.000 0.569 153 D N 0.347 120.898 120.400 0.252 0.000 2.626 153 D HA 0.668 5.305 4.640 -0.006 0.000 0.278 153 D C -1.460 174.930 176.300 0.148 0.000 1.211 153 D CA -0.139 53.824 54.000 -0.062 0.000 0.903 153 D CB 3.049 43.831 40.800 -0.028 0.000 1.408 153 D HN 0.326 nan 8.370 nan 0.000 0.454 154 F N -1.761 118.157 119.950 -0.053 0.000 2.741 154 F HA 0.555 5.080 4.527 -0.005 0.000 0.311 154 F C -1.170 174.623 175.800 -0.010 0.000 1.149 154 F CA -0.804 57.202 58.000 0.010 0.000 0.930 154 F CB 1.696 40.717 39.000 0.035 0.000 1.312 154 F HN 0.109 nan 8.300 nan 0.000 0.450 155 T N 1.004 115.712 114.554 0.257 0.000 2.876 155 T HA 0.644 4.990 4.350 -0.006 0.000 0.289 155 T C -0.480 174.350 174.700 0.216 0.000 1.014 155 T CA 0.028 62.208 62.100 0.132 0.000 0.986 155 T CB 1.222 70.091 68.868 0.002 0.000 1.021 155 T HN 1.254 nan 8.240 nan 0.000 0.458 156 S N 3.938 119.720 115.700 0.138 0.000 2.686 156 S HA 0.498 4.964 4.470 -0.006 0.000 0.270 156 S C 0.592 175.198 174.600 0.011 0.000 1.194 156 S CA -0.702 57.539 58.200 0.070 0.000 0.990 156 S CB 0.394 63.596 63.200 0.002 0.000 1.029 156 S HN 0.924 nan 8.310 nan 0.000 0.560 157 N N 0.598 119.298 118.700 -0.000 0.000 2.374 157 N HA 0.488 5.224 4.740 -0.006 0.000 0.284 157 N C -0.781 174.705 175.510 -0.041 0.000 1.280 157 N CA -0.505 52.532 53.050 -0.022 0.000 0.963 157 N CB -0.168 38.311 38.487 -0.014 0.000 1.141 157 N HN 0.957 nan 8.380 nan 0.000 0.565 158 A N -1.026 121.770 122.820 -0.040 0.000 2.318 158 A HA 0.488 4.805 4.320 -0.006 0.000 0.317 158 A C -1.289 176.279 177.584 -0.026 0.000 1.159 158 A CA -0.497 51.516 52.037 -0.040 0.000 0.799 158 A CB 0.291 19.267 19.000 -0.041 0.000 1.194 158 A HN 0.722 nan 8.150 nan 0.000 0.479 159 D N 2.555 122.940 120.400 -0.024 0.000 2.738 159 D HA 0.237 4.874 4.640 -0.006 0.000 0.218 159 D C 0.026 176.319 176.300 -0.012 0.000 1.345 159 D CA -0.471 53.519 54.000 -0.015 0.000 0.943 159 D CB 1.334 42.126 40.800 -0.014 0.000 1.514 159 D HN 0.170 nan 8.370 nan 0.000 0.585 160 L N 2.024 123.244 121.223 -0.005 0.000 2.376 160 L HA 0.126 4.463 4.340 -0.006 0.000 0.219 160 L C 0.746 177.616 176.870 0.001 0.000 1.133 160 L CA 1.272 56.112 54.840 0.001 0.000 0.816 160 L CB -0.251 41.814 42.059 0.009 0.000 0.933 160 L HN 0.444 nan 8.230 nan 0.000 0.449 161 D N -1.074 119.326 120.400 -0.000 0.000 2.670 161 D HA 0.269 4.906 4.640 -0.006 0.000 0.255 161 D C 1.030 177.332 176.300 0.002 0.000 1.286 161 D CA 0.215 54.216 54.000 0.003 0.000 0.830 161 D CB 0.876 41.679 40.800 0.005 0.000 1.065 161 D HN 0.127 nan 8.370 nan 0.000 0.486 162 A N 0.648 123.467 122.820 -0.002 0.000 2.535 162 A HA 0.138 4.455 4.320 -0.006 0.000 0.273 162 A C 0.895 178.480 177.584 0.001 0.000 1.267 162 A CA -0.280 51.757 52.037 -0.000 0.000 0.940 162 A CB -0.030 18.967 19.000 -0.005 0.000 1.101 162 A HN 0.121 nan 8.150 nan 0.000 0.521 163 K N -0.179 120.221 120.400 0.000 0.000 3.129 163 K HA -0.175 4.141 4.320 -0.006 0.000 0.273 163 K C -0.519 176.080 176.600 -0.002 0.000 1.123 163 K CA 0.786 57.074 56.287 0.002 0.000 0.800 163 K CB -1.336 31.169 32.500 0.009 0.000 1.238 163 K HN 0.655 nan 8.250 nan 0.000 0.492 164 R N 1.121 121.613 120.500 -0.013 0.000 2.267 164 R HA 0.171 4.508 4.340 -0.006 0.000 0.319 164 R C -2.237 174.038 176.300 -0.042 0.000 1.067 164 R CA -1.706 54.380 56.100 -0.023 0.000 0.936 164 R CB 0.265 30.542 30.300 -0.038 0.000 1.006 164 R HN -0.037 nan 8.270 nan 0.000 0.452 165 P HA 0.097 nan 4.420 nan 0.000 0.275 165 P C -0.251 176.976 177.300 -0.121 0.000 1.228 165 P CA -0.443 62.632 63.100 -0.041 0.000 0.786 165 P CB 0.725 32.428 31.700 0.006 0.000 0.927 166 N N 0.355 118.953 118.700 -0.171 0.000 2.120 166 N HA -0.153 4.584 4.740 -0.006 0.000 0.188 166 N C 0.234 175.606 175.510 -0.229 0.000 1.024 166 N CA 1.209 54.004 53.050 -0.426 0.000 0.852 166 N CB -0.624 37.594 38.487 -0.447 0.000 1.003 166 N HN 0.555 nan 8.380 nan 0.000 0.424 167 Y N 1.492 121.720 120.300 -0.120 0.000 2.353 167 Y HA 0.355 4.902 4.550 -0.005 0.000 0.340 167 Y C -0.546 175.354 175.900 -0.000 0.000 0.972 167 Y CA -0.983 57.099 58.100 -0.030 0.000 1.157 167 Y CB 0.405 38.870 38.460 0.009 0.000 1.157 167 Y HN -0.142 nan 8.280 nan 0.000 0.495 168 N N 8.195 126.496 118.700 -0.665 0.000 2.417 168 N HA 0.306 5.043 4.740 -0.006 0.000 0.274 168 N C -2.337 172.779 175.510 -0.656 0.000 0.987 168 N CA -2.300 50.484 53.050 -0.443 0.000 0.912 168 N CB 2.284 40.722 38.487 -0.081 0.000 1.177 168 N HN 0.402 nan 8.380 nan 0.000 0.490 169 P HA -0.065 nan 4.420 nan 0.000 0.222 169 P C 0.681 177.872 177.300 -0.182 0.000 1.147 169 P CA 1.055 64.029 63.100 -0.211 0.000 0.790 169 P CB 0.567 32.265 31.700 -0.003 0.000 0.780 170 E N -1.861 118.208 120.200 -0.220 0.000 2.251 170 E HA 0.051 4.398 4.350 -0.006 0.000 0.194 170 E C -0.147 176.123 176.600 -0.550 0.000 0.964 170 E CA 0.150 56.313 56.400 -0.394 0.000 0.868 170 E CB 0.181 29.569 29.700 -0.521 0.000 0.828 170 E HN 0.059 nan 8.360 nan 0.000 0.481 171 F N 1.291 121.209 119.950 -0.053 0.000 2.492 171 F HA 0.375 4.898 4.527 -0.006 0.000 0.327 171 F C 0.365 176.117 175.800 -0.079 0.000 1.079 171 F CA -1.220 56.759 58.000 -0.035 0.000 0.967 171 F CB 1.078 40.071 39.000 -0.013 0.000 1.169 171 F HN -0.194 nan 8.300 nan 0.000 0.472 172 N N 1.353 120.147 118.700 0.156 0.000 2.492 172 N HA 0.427 5.164 4.740 -0.006 0.000 0.260 172 N C 0.472 176.028 175.510 0.077 0.000 1.215 172 N CA 1.112 54.210 53.050 0.081 0.000 0.923 172 N CB 1.005 39.537 38.487 0.075 0.000 1.092 172 N HN 0.915 nan 8.380 nan 0.000 0.448 173 G N 0.874 109.720 108.800 0.077 0.000 2.660 173 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.215 173 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.215 173 G C -1.160 173.823 174.900 0.138 0.000 1.345 173 G CA -0.544 44.626 45.100 0.117 0.000 0.877 173 G HN 0.556 nan 8.290 nan 0.000 0.549 174 Y N 1.705 122.036 120.300 0.051 0.000 2.341 174 Y HA 0.468 5.015 4.550 -0.005 0.000 0.340 174 Y C 1.124 177.046 175.900 0.037 0.000 0.997 174 Y CA 0.892 59.025 58.100 0.054 0.000 1.149 174 Y CB 0.999 39.491 38.460 0.053 0.000 1.171 174 Y HN 2.384 nan 8.280 nan 0.000 0.494 175 G N 4.449 112.972 108.800 -0.462 0.000 2.338 175 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.296 175 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.296 175 G C 0.162 175.000 174.900 -0.104 0.000 1.040 175 G CA 0.073 44.985 45.100 -0.312 0.000 1.004 175 G HN 1.218 nan 8.290 nan 0.000 0.509 176 A N -0.491 122.278 122.820 -0.085 0.000 2.548 176 A HA 0.632 4.948 4.320 -0.006 0.000 0.247 176 A C 2.003 179.511 177.584 -0.127 0.000 1.067 176 A CA 1.718 53.705 52.037 -0.084 0.000 0.757 176 A CB 0.028 18.993 19.000 -0.058 0.000 0.996 176 A HN 2.510 nan 8.150 nan 0.000 0.504 177 G N 1.587 110.308 108.800 -0.133 0.000 2.176 177 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.253 177 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.253 177 G C 0.792 175.648 174.900 -0.072 0.000 0.979 177 G CA 0.826 45.850 45.100 -0.125 0.000 0.641 177 G HN 0.774 nan 8.290 nan 0.000 0.530 178 Q N -0.785 118.985 119.800 -0.051 0.000 2.089 178 Q HA 0.152 4.489 4.340 -0.006 0.000 0.195 178 Q C 2.708 178.704 176.000 -0.007 0.000 0.963 178 Q CA 1.340 57.128 55.803 -0.025 0.000 0.834 178 Q CB 0.066 28.795 28.738 -0.015 0.000 0.906 178 Q HN 0.588 nan 8.270 nan 0.000 0.452 179 R N -0.945 119.558 120.500 0.005 0.000 2.316 179 R HA 0.235 4.572 4.340 -0.006 0.000 0.201 179 R C -0.248 176.052 176.300 -0.001 0.000 0.888 179 R CA 0.049 56.159 56.100 0.017 0.000 1.041 179 R CB 1.377 31.707 30.300 0.050 0.000 1.115 179 R HN -0.082 nan 8.270 nan 0.000 0.559 180 V N 0.259 120.159 119.914 -0.023 0.000 2.876 180 V HA 0.475 4.591 4.120 -0.006 0.000 0.312 180 V C 0.197 176.229 176.094 -0.102 0.000 1.085 180 V CA -1.279 60.980 62.300 -0.070 0.000 0.945 180 V CB 1.855 33.632 31.823 -0.078 0.000 1.017 180 V HN 0.292 nan 8.190 nan 0.000 0.428 181 G N 1.484 110.208 108.800 -0.128 0.000 2.353 181 G HA2 0.351 4.308 3.960 -0.006 0.000 0.239 181 G HA3 0.351 4.308 3.960 -0.006 0.000 0.239 181 G C -0.352 174.448 174.900 -0.166 0.000 1.295 181 G CA 0.128 45.152 45.100 -0.127 0.000 0.884 181 G HN 0.654 nan 8.290 nan 0.000 0.537 182 V N 2.396 122.198 119.914 -0.186 0.000 2.716 182 V HA 0.859 4.976 4.120 -0.006 0.000 0.304 182 V C 0.648 176.583 176.094 -0.265 0.000 1.053 182 V CA 0.282 62.411 62.300 -0.285 0.000 0.984 182 V CB 1.940 33.470 31.823 -0.488 0.000 1.021 182 V HN 1.251 nan 8.190 nan 0.000 0.467 183 T N 0.988 115.319 114.554 -0.372 0.000 2.838 183 T HA 0.358 4.705 4.350 -0.006 0.000 0.292 183 T C 1.021 175.225 174.700 -0.827 0.000 1.113 183 T CA 0.105 61.834 62.100 -0.618 0.000 1.008 183 T CB 1.364 69.895 68.868 -0.562 0.000 1.259 183 T HN 0.894 nan 8.240 nan 0.000 0.520 184 S N 0.450 115.274 115.700 -1.459 0.000 2.440 184 S HA -0.050 4.417 4.470 -0.006 0.000 0.238 184 S C 2.289 176.584 174.600 -0.507 0.000 1.010 184 S CA 0.768 58.244 58.200 -1.207 0.000 0.972 184 S CB -1.081 61.325 63.200 -1.323 0.000 0.774 184 S HN 1.116 nan 8.310 nan 0.000 0.501 185 A N 1.943 124.419 122.820 -0.573 0.000 2.121 185 A HA -0.051 4.266 4.320 -0.006 0.000 0.218 185 A C 1.614 179.084 177.584 -0.190 0.000 1.154 185 A CA 1.265 53.034 52.037 -0.447 0.000 0.679 185 A CB -0.348 18.080 19.000 -0.954 0.000 0.795 185 A HN 0.506 nan 8.150 nan 0.000 0.458 186 D N 0.033 120.361 120.400 -0.120 0.000 2.328 186 D HA 0.301 4.938 4.640 -0.006 0.000 0.221 186 D C 0.730 177.158 176.300 0.214 0.000 1.072 186 D CA 0.555 54.585 54.000 0.050 0.000 0.850 186 D CB 0.094 40.917 40.800 0.039 0.000 0.922 186 D HN 0.426 nan 8.370 nan 0.000 0.516 187 A N 1.016 123.939 122.820 0.171 0.000 2.386 187 A HA 0.181 4.498 4.320 -0.006 0.000 0.248 187 A C 0.401 177.998 177.584 0.023 0.000 1.082 187 A CA -0.157 51.924 52.037 0.074 0.000 0.789 187 A CB 0.514 19.636 19.000 0.204 0.000 1.025 187 A HN -0.088 nan 8.150 nan 0.000 0.490 188 K N 1.770 122.137 120.400 -0.055 0.000 2.250 188 K HA 0.242 4.558 4.320 -0.006 0.000 0.280 188 K C -0.631 175.951 176.600 -0.030 0.000 1.098 188 K CA -0.013 56.257 56.287 -0.028 0.000 0.916 188 K CB 0.241 32.715 32.500 -0.043 0.000 1.209 188 K HN 0.787 nan 8.250 nan 0.000 0.461 189 E N 1.692 121.891 120.200 -0.002 0.000 2.228 189 E HA -0.291 4.056 4.350 -0.006 0.000 0.213 189 E C -0.743 175.836 176.600 -0.035 0.000 1.282 189 E CA 0.700 57.096 56.400 -0.006 0.000 0.707 189 E CB -0.766 28.931 29.700 -0.005 0.000 1.150 189 E HN 0.476 nan 8.360 nan 0.000 0.362 190 R N -0.111 120.366 120.500 -0.038 0.000 2.744 190 R HA 0.471 4.807 4.340 -0.006 0.000 0.279 190 R C -0.328 175.913 176.300 -0.098 0.000 0.977 190 R CA -0.463 55.561 56.100 -0.127 0.000 0.906 190 R CB 1.792 31.945 30.300 -0.246 0.000 1.197 190 R HN 0.149 nan 8.270 nan 0.000 0.463 191 T N -1.172 113.282 114.554 -0.167 0.000 2.855 191 T HA 0.466 4.812 4.350 -0.006 0.000 0.281 191 T C -0.785 173.774 174.700 -0.236 0.000 1.007 191 T CA -0.656 61.402 62.100 -0.070 0.000 1.009 191 T CB 0.900 69.768 68.868 0.000 0.000 0.983 191 T HN 0.396 nan 8.240 nan 0.000 0.455 192 Y N 2.825 123.077 120.300 -0.080 0.000 2.417 192 Y HA 0.501 5.048 4.550 -0.006 0.000 0.336 192 Y C 0.468 176.418 175.900 0.083 0.000 0.961 192 Y CA -1.252 56.729 58.100 -0.199 0.000 1.215 192 Y CB 0.642 38.615 38.460 -0.812 0.000 1.120 192 Y HN 0.692 nan 8.280 nan 0.000 0.499 193 I N 0.340 121.175 120.570 0.442 0.000 2.562 193 I HA 0.842 5.008 4.170 -0.006 0.000 0.301 193 I C -0.437 175.960 176.117 0.466 0.000 1.003 193 I CA -0.857 60.691 61.300 0.412 0.000 1.127 193 I CB 2.192 40.315 38.000 0.205 0.000 1.304 193 I HN 0.416 nan 8.210 nan 0.000 0.446 194 S N 3.930 119.817 115.700 0.311 0.000 2.536 194 S HA 0.694 5.160 4.470 -0.006 0.000 0.298 194 S C -0.756 173.762 174.600 -0.137 0.000 1.083 194 S CA -0.931 57.267 58.200 -0.004 0.000 0.995 194 S CB 1.987 65.280 63.200 0.154 0.000 1.058 194 S HN 0.766 nan 8.310 nan 0.000 0.488 195 K N 1.216 121.310 120.400 -0.510 0.000 2.513 195 K HA 0.608 4.925 4.320 -0.006 0.000 0.251 195 K C -1.822 174.363 176.600 -0.690 0.000 0.939 195 K CA -0.367 55.717 56.287 -0.339 0.000 0.793 195 K CB 1.689 34.085 32.500 -0.173 0.000 1.241 195 K HN 0.636 nan 8.250 nan 0.000 0.431 196 F N 0.703 120.648 119.950 -0.008 0.000 2.576 196 F HA 0.432 4.955 4.527 -0.007 0.000 0.313 196 F C -0.003 175.791 175.800 -0.011 0.000 1.078 196 F CA -1.091 56.862 58.000 -0.078 0.000 0.921 196 F CB 1.767 40.669 39.000 -0.163 0.000 1.232 196 F HN 0.268 nan 8.300 nan 0.000 0.459 197 N N 3.021 121.783 118.700 0.104 0.000 2.443 197 N HA 0.466 5.203 4.740 -0.006 0.000 0.269 197 N C -1.152 174.335 175.510 -0.038 0.000 0.985 197 N CA -0.252 52.832 53.050 0.056 0.000 0.921 197 N CB 2.157 40.643 38.487 -0.001 0.000 1.195 197 N HN 0.497 nan 8.380 nan 0.000 0.492 198 I N 1.043 121.577 120.570 -0.060 0.000 2.312 198 I HA 0.091 4.258 4.170 -0.006 0.000 0.290 198 I C 0.150 176.055 176.117 -0.354 0.000 1.008 198 I CA -0.639 60.447 61.300 -0.356 0.000 1.226 198 I CB 1.203 38.789 38.000 -0.690 0.000 1.371 198 I HN 0.243 nan 8.210 nan 0.000 0.468 199 D N 6.539 126.758 120.400 -0.302 0.000 2.441 199 D HA 0.143 4.780 4.640 -0.006 0.000 0.221 199 D C 0.624 176.815 176.300 -0.181 0.000 1.156 199 D CA -0.117 53.788 54.000 -0.158 0.000 0.896 199 D CB 0.397 41.144 40.800 -0.089 0.000 1.028 199 D HN 0.318 nan 8.370 nan 0.000 0.509 200 F N 1.169 121.138 119.950 0.031 0.000 2.407 200 F HA -0.099 4.425 4.527 -0.004 0.000 0.299 200 F C 2.512 178.325 175.800 0.022 0.000 1.097 200 F CA 0.295 58.313 58.000 0.031 0.000 1.422 200 F CB 0.233 39.261 39.000 0.047 0.000 1.067 200 F HN 0.288 nan 8.300 nan 0.000 0.539 201 S N -0.101 115.696 115.700 0.161 0.000 2.383 201 S HA -0.153 4.314 4.470 -0.006 0.000 0.227 201 S C 1.286 175.922 174.600 0.059 0.000 1.026 201 S CA 1.373 59.632 58.200 0.097 0.000 0.981 201 S CB -0.371 62.869 63.200 0.067 0.000 0.818 201 S HN 0.465 nan 8.310 nan 0.000 0.472 202 N N 0.228 118.946 118.700 0.030 0.000 2.203 202 N HA 0.221 4.958 4.740 -0.006 0.000 0.207 202 N C -0.689 174.819 175.510 -0.004 0.000 1.130 202 N CA -0.126 52.929 53.050 0.008 0.000 0.861 202 N CB 0.257 38.739 38.487 -0.008 0.000 1.005 202 N HN 0.121 nan 8.380 nan 0.000 0.507 203 K N 0.655 121.054 120.400 -0.002 0.000 3.148 203 K HA -0.206 4.111 4.320 -0.006 0.000 0.267 203 K C -0.960 175.600 176.600 -0.066 0.000 0.996 203 K CA 0.832 57.109 56.287 -0.018 0.000 0.737 203 K CB -1.114 31.407 32.500 0.035 0.000 1.308 203 K HN 0.299 nan 8.250 nan 0.000 0.470 204 K N 0.500 120.825 120.400 -0.124 0.000 2.426 204 K HA 0.568 4.885 4.320 -0.006 0.000 0.251 204 K C -0.753 175.725 176.600 -0.204 0.000 0.941 204 K CA -1.065 55.146 56.287 -0.127 0.000 0.808 204 K CB 1.701 34.148 32.500 -0.088 0.000 1.265 204 K HN 0.130 nan 8.250 nan 0.000 0.432 205 L N -0.320 120.780 121.223 -0.204 0.000 2.409 205 L HA 0.631 4.968 4.340 -0.006 0.000 0.262 205 L C -1.112 175.657 176.870 -0.169 0.000 0.992 205 L CA -0.398 54.295 54.840 -0.245 0.000 0.817 205 L CB 1.930 43.739 42.059 -0.417 0.000 1.350 205 L HN 0.480 nan 8.230 nan 0.000 0.411 206 N N 1.030 119.653 118.700 -0.128 0.000 2.321 206 N HA 0.880 5.617 4.740 -0.006 0.000 0.290 206 N C -0.877 174.576 175.510 -0.094 0.000 1.212 206 N CA -0.268 52.715 53.050 -0.111 0.000 0.767 206 N CB 2.502 40.927 38.487 -0.103 0.000 1.494 206 N HN 1.102 nan 8.380 nan 0.000 0.479 207 G N -0.228 108.465 108.800 -0.180 0.000 2.600 207 G HA2 0.473 4.429 3.960 -0.006 0.000 0.293 207 G HA3 0.473 4.429 3.960 -0.006 0.000 0.293 207 G C -1.988 172.657 174.900 -0.425 0.000 1.408 207 G CA -0.425 44.445 45.100 -0.384 0.000 0.782 207 G HN 0.390 nan 8.290 nan 0.000 0.482 208 Q N -0.473 118.993 119.800 -0.556 0.000 2.331 208 Q HA 0.528 4.865 4.340 -0.006 0.000 0.272 208 Q C -1.166 174.540 176.000 -0.490 0.000 1.062 208 Q CA -0.640 54.920 55.803 -0.405 0.000 0.806 208 Q CB 3.098 31.680 28.738 -0.259 0.000 1.312 208 Q HN 0.400 nan 8.270 nan 0.000 0.431 209 L N 3.981 124.927 121.223 -0.461 0.000 2.298 209 L HA 0.552 4.888 4.340 -0.006 0.000 0.284 209 L C -0.980 175.790 176.870 -0.165 0.000 1.013 209 L CA -0.487 53.958 54.840 -0.660 0.000 0.824 209 L CB 0.568 41.813 42.059 -1.356 0.000 1.221 209 L HN 0.367 nan 8.230 nan 0.000 0.418 210 L N 2.300 123.663 121.223 0.232 0.000 2.323 210 L HA 0.701 5.038 4.340 -0.006 0.000 0.265 210 L C 0.003 177.124 176.870 0.418 0.000 1.012 210 L CA -0.365 54.634 54.840 0.266 0.000 0.820 210 L CB 2.329 44.451 42.059 0.105 0.000 1.334 210 L HN 0.377 nan 8.230 nan 0.000 0.427 211 T N 0.631 115.274 114.554 0.149 0.000 2.829 211 T HA 0.429 4.776 4.350 -0.006 0.000 0.280 211 T C -0.773 173.847 174.700 -0.133 0.000 0.999 211 T CA -0.714 61.291 62.100 -0.158 0.000 0.983 211 T CB 1.604 70.285 68.868 -0.313 0.000 0.968 211 T HN 0.422 nan 8.240 nan 0.000 0.446 212 K N 2.575 122.869 120.400 -0.175 0.000 2.323 212 K HA 0.517 4.833 4.320 -0.006 0.000 0.259 212 K C 0.308 176.835 176.600 -0.123 0.000 0.947 212 K CA -0.608 55.617 56.287 -0.104 0.000 0.819 212 K CB 1.074 33.543 32.500 -0.052 0.000 1.109 212 K HN 0.785 nan 8.250 nan 0.000 0.429 213 T N 0.214 114.713 114.554 -0.091 0.000 2.816 213 T HA 0.142 4.489 4.350 -0.006 0.000 0.282 213 T C 1.230 175.901 174.700 -0.048 0.000 0.993 213 T CA -0.424 61.629 62.100 -0.078 0.000 0.994 213 T CB 1.057 69.889 68.868 -0.061 0.000 1.025 213 T HN 0.744 nan 8.240 nan 0.000 0.529 214 K N 0.155 120.534 120.400 -0.036 0.000 2.211 214 K HA -0.136 4.181 4.320 -0.006 0.000 0.204 214 K C 1.227 177.818 176.600 -0.014 0.000 1.047 214 K CA 1.540 57.816 56.287 -0.019 0.000 0.935 214 K CB -0.307 32.187 32.500 -0.011 0.000 0.728 214 K HN 0.601 nan 8.250 nan 0.000 0.452 215 E N 0.852 121.042 120.200 -0.017 0.000 2.512 215 E HA 0.000 4.347 4.350 -0.006 0.000 0.195 215 E C -0.428 176.164 176.600 -0.013 0.000 1.083 215 E CA 0.095 56.487 56.400 -0.012 0.000 0.873 215 E CB -0.132 29.561 29.700 -0.011 0.000 0.897 215 E HN 0.400 nan 8.360 nan 0.000 0.514 216 N N 0.569 119.258 118.700 -0.017 0.000 2.776 216 N HA -0.193 4.544 4.740 -0.006 0.000 0.250 216 N C -1.185 174.315 175.510 -0.017 0.000 1.112 216 N CA 0.624 53.665 53.050 -0.015 0.000 0.733 216 N CB -0.752 37.730 38.487 -0.008 0.000 1.097 216 N HN 0.254 nan 8.380 nan 0.000 0.558 217 Q N 0.264 120.050 119.800 -0.023 0.000 2.293 217 Q HA 0.370 4.707 4.340 -0.006 0.000 0.261 217 Q C -0.519 175.462 176.000 -0.030 0.000 0.960 217 Q CA -0.486 55.302 55.803 -0.024 0.000 0.882 217 Q CB 1.611 30.335 28.738 -0.023 0.000 1.275 217 Q HN 0.258 nan 8.270 nan 0.000 0.445 218 E N 2.007 122.193 120.200 -0.024 0.000 2.231 218 E HA 0.321 4.668 4.350 -0.006 0.000 0.277 218 E C -0.851 175.735 176.600 -0.023 0.000 0.999 218 E CA -0.553 55.833 56.400 -0.023 0.000 0.827 218 E CB 1.674 31.366 29.700 -0.013 0.000 1.101 218 E HN 0.218 nan 8.360 nan 0.000 0.393 219 K N 3.358 123.746 120.400 -0.019 0.000 2.426 219 K HA 0.246 4.563 4.320 -0.006 0.000 0.254 219 K C -1.292 175.310 176.600 0.004 0.000 0.936 219 K CA -0.860 55.418 56.287 -0.016 0.000 0.801 219 K CB 1.095 33.582 32.500 -0.022 0.000 1.139 219 K HN 0.300 nan 8.250 nan 0.000 0.424 220 L N 5.212 126.423 121.223 -0.021 0.000 2.360 220 L HA 0.253 4.590 4.340 -0.006 0.000 0.276 220 L C 0.664 177.502 176.870 -0.055 0.000 1.121 220 L CA 0.404 55.222 54.840 -0.037 0.000 0.845 220 L CB 0.670 42.688 42.059 -0.069 0.000 1.143 220 L HN 0.721 nan 8.230 nan 0.000 0.452 221 R N 4.080 124.558 120.500 -0.035 0.000 2.167 221 R HA 0.239 4.576 4.340 -0.006 0.000 0.201 221 R C -0.576 175.433 176.300 -0.485 0.000 1.024 221 R CA 0.703 56.719 56.100 -0.140 0.000 1.053 221 R CB -0.115 30.300 30.300 0.191 0.000 0.987 221 R HN 0.601 nan 8.270 nan 0.000 0.493 222 Y N -0.964 119.208 120.300 -0.214 0.000 2.534 222 Y HA 0.346 4.891 4.550 -0.007 0.000 0.345 222 Y C -0.082 175.636 175.900 -0.302 0.000 1.031 222 Y CA -0.924 57.012 58.100 -0.272 0.000 1.022 222 Y CB 2.247 40.486 38.460 -0.368 0.000 1.292 222 Y HN -0.261 nan 8.280 nan 0.000 0.459 223 T N 1.960 116.446 114.554 -0.112 0.000 2.794 223 T HA 0.693 5.040 4.350 -0.006 0.000 0.280 223 T C -1.316 173.268 174.700 -0.194 0.000 0.987 223 T CA -0.453 61.547 62.100 -0.167 0.000 0.993 223 T CB 0.459 69.243 68.868 -0.140 0.000 0.939 223 T HN 0.415 nan 8.240 nan 0.000 0.449 224 V N 5.343 125.117 119.914 -0.234 0.000 2.483 224 V HA 0.576 4.693 4.120 -0.006 0.000 0.295 224 V C -0.209 175.785 176.094 -0.166 0.000 1.035 224 V CA -0.606 61.556 62.300 -0.229 0.000 0.896 224 V CB 1.708 33.373 31.823 -0.265 0.000 0.986 224 V HN 0.955 nan 8.190 nan 0.000 0.447 225 E N 2.520 122.636 120.200 -0.139 0.000 2.314 225 E HA 0.840 5.186 4.350 -0.006 0.000 0.272 225 E C -0.869 175.682 176.600 -0.081 0.000 0.884 225 E CA -0.643 55.690 56.400 -0.110 0.000 0.753 225 E CB 2.496 32.138 29.700 -0.097 0.000 1.213 225 E HN 0.873 nan 8.360 nan 0.000 0.432 226 A N 2.693 125.466 122.820 -0.077 0.000 2.612 226 A HA 0.578 4.895 4.320 -0.006 0.000 0.293 226 A C -1.541 176.027 177.584 -0.027 0.000 1.075 226 A CA -0.966 51.060 52.037 -0.019 0.000 0.680 226 A CB 1.417 20.455 19.000 0.063 0.000 1.279 226 A HN 0.517 nan 8.150 nan 0.000 0.411 227 N N 0.630 119.342 118.700 0.019 0.000 2.399 227 N HA 0.524 5.261 4.740 -0.006 0.000 0.295 227 N C -0.911 174.640 175.510 0.068 0.000 1.048 227 N CA -0.217 52.843 53.050 0.016 0.000 0.886 227 N CB 1.580 40.074 38.487 0.012 0.000 1.185 227 N HN 0.598 nan 8.380 nan 0.000 0.487 228 I N 0.716 121.315 120.570 0.048 0.000 2.365 228 I HA 0.157 4.324 4.170 -0.006 0.000 0.291 228 I C 0.439 176.605 176.117 0.081 0.000 1.004 228 I CA -0.080 61.276 61.300 0.093 0.000 1.311 228 I CB 1.155 39.193 38.000 0.064 0.000 1.401 228 I HN 0.280 nan 8.210 nan 0.000 0.491 229 S N 4.208 119.959 115.700 0.085 0.000 2.677 229 S HA 0.700 5.166 4.470 -0.006 0.000 0.283 229 S C 0.100 174.746 174.600 0.078 0.000 1.159 229 S CA 0.288 58.532 58.200 0.074 0.000 1.001 229 S CB 1.134 64.369 63.200 0.058 0.000 1.032 229 S HN 1.116 nan 8.310 nan 0.000 0.487 230 G N 5.117 113.970 108.800 0.089 0.000 2.583 230 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.292 230 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.292 230 G C 0.160 175.116 174.900 0.093 0.000 1.203 230 G CA 0.702 45.856 45.100 0.091 0.000 0.987 230 G HN 1.388 nan 8.290 nan 0.000 0.554 231 N N 0.726 119.475 118.700 0.083 0.000 2.251 231 N HA 0.303 5.040 4.740 -0.006 0.000 0.217 231 N C 0.609 176.127 175.510 0.015 0.000 1.124 231 N CA 0.117 53.206 53.050 0.064 0.000 0.843 231 N CB 0.402 38.906 38.487 0.027 0.000 1.024 231 N HN 0.558 nan 8.380 nan 0.000 0.501 232 R N 0.388 120.888 120.500 -0.001 0.000 2.828 232 R HA 0.549 4.886 4.340 -0.006 0.000 0.264 232 R C -0.714 175.559 176.300 -0.045 0.000 1.022 232 R CA -0.736 55.270 56.100 -0.158 0.000 1.021 232 R CB 0.612 30.802 30.300 -0.184 0.000 1.163 232 R HN 0.268 nan 8.270 nan 0.000 0.494 233 F N -1.649 118.270 119.950 -0.052 0.000 2.588 233 F HA 0.704 5.226 4.527 -0.008 0.000 0.310 233 F C -0.375 175.404 175.800 -0.035 0.000 1.082 233 F CA -1.183 56.785 58.000 -0.052 0.000 0.929 233 F CB 1.597 40.545 39.000 -0.086 0.000 1.254 233 F HN 0.125 nan 8.300 nan 0.000 0.455 234 R N 1.436 122.019 120.500 0.138 0.000 2.628 234 R HA 0.848 5.184 4.340 -0.006 0.000 0.288 234 R C -0.299 176.043 176.300 0.070 0.000 0.980 234 R CA -0.962 55.178 56.100 0.066 0.000 0.891 234 R CB 2.180 32.485 30.300 0.010 0.000 1.188 234 R HN 1.140 nan 8.270 nan 0.000 0.450 235 G N 1.426 110.252 108.800 0.043 0.000 2.512 235 G HA2 0.236 4.193 3.960 -0.006 0.000 0.186 235 G HA3 0.236 4.193 3.960 -0.006 0.000 0.186 235 G C -1.720 173.151 174.900 -0.048 0.000 1.189 235 G CA -0.682 44.413 45.100 -0.008 0.000 0.994 235 G HN 0.493 nan 8.290 nan 0.000 0.506 236 K N -1.215 119.137 120.400 -0.081 0.000 2.509 236 K HA 0.842 5.159 4.320 -0.006 0.000 0.266 236 K C -1.149 175.318 176.600 -0.222 0.000 0.987 236 K CA -0.678 55.528 56.287 -0.136 0.000 0.868 236 K CB 2.477 34.902 32.500 -0.126 0.000 1.421 236 K HN 1.321 nan 8.250 nan 0.000 0.444 237 A N 1.123 123.727 122.820 -0.361 0.000 2.343 237 A HA 0.552 4.869 4.320 -0.006 0.000 0.308 237 A C -1.055 176.362 177.584 -0.278 0.000 1.092 237 A CA -0.721 51.002 52.037 -0.523 0.000 0.751 237 A CB 1.547 19.708 19.000 -1.399 0.000 1.203 237 A HN 0.608 nan 8.150 nan 0.000 0.452 238 T N 2.419 116.895 114.554 -0.131 0.000 2.756 238 T HA 0.558 4.904 4.350 -0.006 0.000 0.290 238 T C 0.391 175.075 174.700 -0.026 0.000 0.985 238 T CA 0.091 62.156 62.100 -0.059 0.000 0.955 238 T CB 1.213 70.029 68.868 -0.087 0.000 0.930 238 T HN 1.097 nan 8.240 nan 0.000 0.451 239 A N 2.947 125.748 122.820 -0.031 0.000 2.492 239 A HA 0.360 4.677 4.320 -0.006 0.000 0.254 239 A C 1.736 179.173 177.584 -0.245 0.000 1.091 239 A CA -0.101 51.748 52.037 -0.313 0.000 0.768 239 A CB -0.081 18.801 19.000 -0.198 0.000 1.028 239 A HN 0.969 nan 8.150 nan 0.000 0.498 240 T N -0.596 113.770 114.554 -0.312 0.000 2.951 240 T HA -0.042 4.305 4.350 -0.006 0.000 0.268 240 T C 0.344 174.959 174.700 -0.142 0.000 1.073 240 T CA 1.428 63.415 62.100 -0.188 0.000 1.134 240 T CB -0.074 68.690 68.868 -0.173 0.000 0.884 240 T HN 0.586 nan 8.240 nan 0.000 0.479 241 D N 0.159 120.464 120.400 -0.158 0.000 2.421 241 D HA 0.385 5.021 4.640 -0.006 0.000 0.254 241 D C 0.181 176.436 176.300 -0.075 0.000 1.238 241 D CA -0.595 53.347 54.000 -0.096 0.000 0.919 241 D CB 1.524 42.276 40.800 -0.079 0.000 1.152 241 D HN -0.131 nan 8.370 nan 0.000 0.552 242 K N 0.526 120.897 120.400 -0.048 0.000 2.555 242 K HA 0.011 4.328 4.320 -0.006 0.000 0.193 242 K C 1.713 178.309 176.600 -0.005 0.000 1.032 242 K CA 0.829 57.104 56.287 -0.020 0.000 1.004 242 K CB 0.080 32.576 32.500 -0.006 0.000 0.804 242 K HN 0.484 nan 8.250 nan 0.000 0.496 243 T N -2.396 112.151 114.554 -0.011 0.000 3.100 243 T HA 0.014 4.361 4.350 -0.006 0.000 0.253 243 T C 0.538 175.242 174.700 0.007 0.000 1.118 243 T CA -0.335 61.765 62.100 0.000 0.000 1.058 243 T CB -0.031 68.836 68.868 -0.001 0.000 0.953 243 T HN -0.068 nan 8.240 nan 0.000 0.515 244 D N 3.378 123.778 120.400 0.001 0.000 2.371 244 D HA 0.114 4.750 4.640 -0.006 0.000 0.256 244 D C -1.446 174.872 176.300 0.029 0.000 1.193 244 D CA -1.859 52.151 54.000 0.017 0.000 0.881 244 D CB 1.903 42.705 40.800 0.004 0.000 1.143 244 D HN 0.120 nan 8.370 nan 0.000 0.473 245 P HA 0.016 nan 4.420 nan 0.000 0.241 245 P C 1.000 178.318 177.300 0.029 0.000 1.191 245 P CA 0.285 63.403 63.100 0.031 0.000 0.771 245 P CB 0.764 32.480 31.700 0.026 0.000 0.929 246 I N -1.418 119.182 120.570 0.049 0.000 3.739 246 I HA 0.108 4.275 4.170 -0.006 0.000 0.272 246 I C 1.468 177.614 176.117 0.048 0.000 1.167 246 I CA 0.459 61.778 61.300 0.032 0.000 1.386 246 I CB -0.432 37.589 38.000 0.036 0.000 1.490 246 I HN -0.147 nan 8.210 nan 0.000 0.452 247 L N 1.461 122.727 121.223 0.070 0.000 3.048 247 L HA 0.415 4.752 4.340 -0.006 0.000 0.234 247 L C 0.967 177.834 176.870 -0.004 0.000 1.318 247 L CA -0.079 54.821 54.840 0.099 0.000 1.109 247 L CB 0.216 42.333 42.059 0.096 0.000 1.480 247 L HN 0.188 nan 8.230 nan 0.000 0.495 248 G N -0.581 108.250 108.800 0.051 0.000 3.441 248 G HA2 0.144 4.100 3.960 -0.006 0.000 0.263 248 G HA3 0.144 4.100 3.960 -0.006 0.000 0.263 248 G C 0.431 175.370 174.900 0.065 0.000 1.014 248 G CA -0.159 44.945 45.100 0.006 0.000 0.833 248 G HN -0.024 nan 8.290 nan 0.000 0.514 249 K N 1.509 122.003 120.400 0.156 0.000 2.207 249 K HA 0.393 4.710 4.320 -0.006 0.000 0.255 249 K C -1.111 175.662 176.600 0.289 0.000 0.941 249 K CA -0.740 55.667 56.287 0.201 0.000 0.825 249 K CB 2.111 34.667 32.500 0.094 0.000 1.119 249 K HN -0.053 nan 8.250 nan 0.000 0.430 250 D N 0.648 121.222 120.400 0.289 0.000 2.357 250 D HA 0.067 4.704 4.640 -0.006 0.000 0.242 250 D C -0.109 176.335 176.300 0.241 0.000 1.153 250 D CA 0.287 54.405 54.000 0.196 0.000 0.918 250 D CB 1.020 41.869 40.800 0.082 0.000 1.181 250 D HN 0.281 nan 8.370 nan 0.000 0.435 251 S N 0.253 115.979 115.700 0.044 0.000 2.502 251 S HA 0.205 4.672 4.470 -0.006 0.000 0.304 251 S C 0.008 174.608 174.600 0.001 0.000 1.097 251 S CA -0.663 57.587 58.200 0.083 0.000 1.045 251 S CB 0.911 64.125 63.200 0.023 0.000 1.019 251 S HN 0.208 nan 8.310 nan 0.000 0.481 252 E N 3.078 123.313 120.200 0.057 0.000 2.451 252 E HA 0.130 4.476 4.350 -0.006 0.000 0.194 252 E C -0.688 175.707 176.600 -0.341 0.000 1.027 252 E CA 0.192 56.507 56.400 -0.141 0.000 0.914 252 E CB 0.084 29.671 29.700 -0.189 0.000 1.054 252 E HN 0.662 nan 8.360 nan 0.000 0.461 253 H N 0.273 119.365 119.070 0.036 0.000 2.379 253 H HA 0.318 4.872 4.556 -0.003 0.000 0.229 253 H C -0.674 174.697 175.328 0.070 0.000 1.423 253 H CA -0.249 55.825 56.048 0.044 0.000 1.375 253 H CB 0.573 30.365 29.762 0.049 0.000 1.592 253 H HN -0.024 nan 8.280 nan 0.000 0.507 254 L N 0.865 122.161 121.223 0.122 0.000 2.309 254 L HA 0.551 4.888 4.340 -0.006 0.000 0.282 254 L C -0.661 176.283 176.870 0.123 0.000 1.036 254 L CA -0.373 54.578 54.840 0.184 0.000 0.806 254 L CB 1.189 43.350 42.059 0.171 0.000 1.220 254 L HN 0.344 nan 8.230 nan 0.000 0.429 255 E N 3.112 123.354 120.200 0.069 0.000 2.372 255 E HA 0.668 5.014 4.350 -0.006 0.000 0.279 255 E C -1.423 174.992 176.600 -0.309 0.000 0.946 255 E CA -0.370 55.967 56.400 -0.107 0.000 0.769 255 E CB 2.361 31.994 29.700 -0.112 0.000 1.230 255 E HN 0.853 nan 8.360 nan 0.000 0.442 256 G N 0.547 108.837 108.800 -0.851 0.000 2.634 256 G HA2 0.710 4.667 3.960 -0.006 0.000 0.309 256 G HA3 0.710 4.667 3.960 -0.006 0.000 0.309 256 G C -0.969 173.128 174.900 -1.339 0.000 1.299 256 G CA -0.088 44.380 45.100 -1.054 0.000 0.798 256 G HN 0.581 nan 8.290 nan 0.000 0.490 257 G N -1.361 107.003 108.800 -0.727 0.000 2.690 257 G HA2 0.613 4.570 3.960 -0.006 0.000 0.291 257 G HA3 0.613 4.570 3.960 -0.006 0.000 0.291 257 G C -1.299 173.538 174.900 -0.104 0.000 1.403 257 G CA -0.808 44.019 45.100 -0.455 0.000 0.864 257 G HN 0.606 nan 8.290 nan 0.000 0.480 258 L N 0.235 121.383 121.223 -0.125 0.000 2.334 258 L HA 0.599 4.936 4.340 -0.006 0.000 0.277 258 L C -0.832 175.896 176.870 -0.237 0.000 1.075 258 L CA -0.673 54.165 54.840 -0.004 0.000 0.804 258 L CB 1.121 43.237 42.059 0.094 0.000 1.174 258 L HN 0.507 nan 8.230 nan 0.000 0.438 259 Y N 0.236 120.617 120.300 0.135 0.000 2.581 259 Y HA 0.723 5.270 4.550 -0.005 0.000 0.345 259 Y C 0.528 176.367 175.900 -0.102 0.000 1.036 259 Y CA -0.637 57.518 58.100 0.092 0.000 1.042 259 Y CB 2.370 40.946 38.460 0.193 0.000 1.289 259 Y HN 0.705 nan 8.280 nan 0.000 0.471 260 G N 1.557 110.219 108.800 -0.231 0.000 2.719 260 G HA2 -0.123 3.834 3.960 -0.006 0.000 0.686 260 G HA3 -0.123 3.834 3.960 -0.006 0.000 0.686 260 G C -2.619 172.012 174.900 -0.448 0.000 1.201 260 G CA -0.999 43.463 45.100 -1.063 0.000 0.768 260 G HN 0.421 nan 8.290 nan 0.000 0.629 261 P HA -0.007 nan 4.420 nan 0.000 0.219 261 P C 1.023 178.237 177.300 -0.143 0.000 1.146 261 P CA 1.527 64.496 63.100 -0.218 0.000 0.808 261 P CB 0.077 31.661 31.700 -0.194 0.000 0.779 262 K N -1.430 118.883 120.400 -0.144 0.000 2.792 262 K HA 0.269 4.586 4.320 -0.006 0.000 0.207 262 K C -0.111 176.462 176.600 -0.045 0.000 1.103 262 K CA -0.066 56.171 56.287 -0.084 0.000 1.048 262 K CB 0.186 32.648 32.500 -0.063 0.000 0.777 262 K HN -0.186 nan 8.250 nan 0.000 0.468 263 S N 1.056 116.746 115.700 -0.017 0.000 3.682 263 S HA -0.162 4.305 4.470 -0.006 0.000 0.354 263 S C 0.809 175.558 174.600 0.249 0.000 1.034 263 S CA 0.902 59.175 58.200 0.120 0.000 1.084 263 S CB -1.224 62.058 63.200 0.137 0.000 0.903 263 S HN 0.517 nan 8.310 nan 0.000 0.470 264 E N 0.771 121.069 120.200 0.163 0.000 2.204 264 E HA 0.007 4.354 4.350 -0.006 0.000 0.195 264 E C 0.915 177.775 176.600 0.435 0.000 0.990 264 E CA 1.176 57.728 56.400 0.254 0.000 0.821 264 E CB 0.223 30.100 29.700 0.295 0.000 0.750 264 E HN 0.815 nan 8.360 nan 0.000 0.477 265 E N -1.125 119.370 120.200 0.491 0.000 2.449 265 E HA 0.531 4.878 4.350 -0.006 0.000 0.278 265 E C -1.364 175.492 176.600 0.426 0.000 0.992 265 E CA -0.969 55.747 56.400 0.528 0.000 0.807 265 E CB 1.881 31.873 29.700 0.487 0.000 1.350 265 E HN -0.061 nan 8.360 nan 0.000 0.462 266 L N -1.895 119.527 121.223 0.331 0.000 2.415 266 L HA 1.027 5.364 4.340 -0.006 0.000 0.256 266 L C -1.386 175.646 176.870 0.271 0.000 1.010 266 L CA -0.827 54.178 54.840 0.274 0.000 0.826 266 L CB 1.915 43.945 42.059 -0.048 0.000 1.405 266 L HN 0.620 nan 8.230 nan 0.000 0.410 267 A N -0.442 122.536 122.820 0.264 0.000 2.604 267 A HA 1.026 5.342 4.320 -0.006 0.000 0.295 267 A C -0.475 176.717 177.584 -0.654 0.000 1.067 267 A CA 0.087 52.063 52.037 -0.101 0.000 0.683 267 A CB 1.333 20.326 19.000 -0.011 0.000 1.281 267 A HN 1.810 nan 8.150 nan 0.000 0.407 268 G N 0.010 107.848 108.800 -1.603 0.000 2.489 268 G HA2 0.699 4.656 3.960 -0.006 0.000 0.305 268 G HA3 0.699 4.656 3.960 -0.006 0.000 0.305 268 G C -1.381 172.367 174.900 -1.920 0.000 1.311 268 G CA 0.013 43.974 45.100 -1.897 0.000 0.813 268 G HN 1.350 nan 8.290 nan 0.000 0.480 269 K N -1.670 118.143 120.400 -0.979 0.000 2.522 269 K HA 0.829 5.146 4.320 -0.006 0.000 0.275 269 K C -1.664 174.858 176.600 -0.131 0.000 1.006 269 K CA -1.012 54.918 56.287 -0.595 0.000 0.890 269 K CB 2.444 34.632 32.500 -0.520 0.000 1.475 269 K HN 1.162 nan 8.250 nan 0.000 0.441 270 F N -1.489 118.313 119.950 -0.246 0.000 2.613 270 F HA 0.697 5.221 4.527 -0.004 0.000 0.310 270 F C -1.808 173.871 175.800 -0.202 0.000 1.085 270 F CA -1.149 56.765 58.000 -0.143 0.000 0.945 270 F CB 1.656 40.630 39.000 -0.044 0.000 1.298 270 F HN 0.144 nan 8.300 nan 0.000 0.455 271 V N 2.671 122.708 119.914 0.206 0.000 2.487 271 V HA 0.758 4.875 4.120 -0.006 0.000 0.298 271 V C 0.361 176.627 176.094 0.286 0.000 1.028 271 V CA -0.804 61.594 62.300 0.162 0.000 0.860 271 V CB 1.027 32.925 31.823 0.126 0.000 0.991 271 V HN 1.232 nan 8.190 nan 0.000 0.427 272 A N 2.416 125.392 122.820 0.260 0.000 2.520 272 A HA 0.222 4.539 4.320 -0.006 0.000 0.235 272 A C 1.226 178.882 177.584 0.121 0.000 1.065 272 A CA 0.717 52.888 52.037 0.223 0.000 0.764 272 A CB -0.252 18.833 19.000 0.140 0.000 1.002 272 A HN 1.332 nan 8.150 nan 0.000 0.502 273 H N 0.382 119.542 119.070 0.150 0.000 2.457 273 H HA -0.108 4.447 4.556 -0.002 0.000 0.297 273 H C 0.655 176.031 175.328 0.079 0.000 1.092 273 H CA 1.579 57.700 56.048 0.121 0.000 1.309 273 H CB -0.012 29.819 29.762 0.114 0.000 1.382 273 H HN 0.626 nan 8.280 nan 0.000 0.535 274 D N 0.402 120.508 120.400 -0.490 0.000 2.388 274 D HA 0.028 4.664 4.640 -0.006 0.000 0.221 274 D C 0.104 176.341 176.300 -0.103 0.000 1.133 274 D CA -0.386 53.459 54.000 -0.259 0.000 0.831 274 D CB -0.257 40.343 40.800 -0.332 0.000 0.962 274 D HN 0.435 nan 8.370 nan 0.000 0.502 275 K N -0.211 120.158 120.400 -0.051 0.000 3.016 275 K HA -0.193 4.124 4.320 -0.006 0.000 0.262 275 K C 0.709 177.312 176.600 0.005 0.000 1.043 275 K CA 0.850 57.139 56.287 0.003 0.000 0.761 275 K CB -1.834 30.668 32.500 0.002 0.000 1.230 275 K HN 0.416 nan 8.250 nan 0.000 0.485 276 S N -0.722 114.974 115.700 -0.006 0.000 2.535 276 S HA 0.240 4.707 4.470 -0.006 0.000 0.214 276 S C 0.271 174.902 174.600 0.052 0.000 0.980 276 S CA -0.334 57.871 58.200 0.008 0.000 0.907 276 S CB 0.378 63.569 63.200 -0.014 0.000 0.790 276 S HN 0.278 nan 8.310 nan 0.000 0.510 277 L N 0.179 121.455 121.223 0.088 0.000 2.505 277 L HA 0.668 5.004 4.340 -0.006 0.000 0.259 277 L C -2.091 174.857 176.870 0.130 0.000 0.952 277 L CA -0.762 54.149 54.840 0.118 0.000 0.840 277 L CB 2.257 44.391 42.059 0.124 0.000 1.358 277 L HN 0.254 nan 8.230 nan 0.000 0.409 278 F N 4.200 124.126 119.950 -0.041 0.000 2.496 278 F HA 0.856 5.379 4.527 -0.005 0.000 0.341 278 F C -0.516 175.197 175.800 -0.144 0.000 1.134 278 F CA -0.255 57.680 58.000 -0.107 0.000 0.968 278 F CB 1.319 40.301 39.000 -0.031 0.000 1.205 278 F HN 0.608 nan 8.300 nan 0.000 0.436 279 A N 5.181 127.525 122.820 -0.792 0.000 2.337 279 A HA 0.874 5.191 4.320 -0.006 0.000 0.331 279 A C -1.252 175.995 177.584 -0.563 0.000 1.137 279 A CA -0.407 51.305 52.037 -0.542 0.000 0.807 279 A CB 1.512 19.991 19.000 -0.870 0.000 1.250 279 A HN 1.177 nan 8.150 nan 0.000 0.468 280 V N -1.009 118.827 119.914 -0.129 0.000 2.962 280 V HA 0.990 5.106 4.120 -0.006 0.000 0.313 280 V C -0.836 175.320 176.094 0.103 0.000 1.099 280 V CA -0.994 61.193 62.300 -0.189 0.000 0.971 280 V CB 1.159 32.954 31.823 -0.047 0.000 1.028 280 V HN 1.360 nan 8.190 nan 0.000 0.430 281 F N 0.387 120.382 119.950 0.075 0.000 2.668 281 F HA 0.965 5.489 4.527 -0.006 0.000 0.309 281 F C -0.329 175.555 175.800 0.140 0.000 1.117 281 F CA -0.374 57.760 58.000 0.222 0.000 0.951 281 F CB 1.270 40.476 39.000 0.344 0.000 1.323 281 F HN 0.879 nan 8.300 nan 0.000 0.451 282 S N 0.103 116.067 115.700 0.439 0.000 2.667 282 S HA 1.035 5.502 4.470 -0.006 0.000 0.292 282 S C -0.740 174.115 174.600 0.426 0.000 1.126 282 S CA -0.437 57.949 58.200 0.310 0.000 0.881 282 S CB 1.712 65.039 63.200 0.212 0.000 1.132 282 S HN 1.834 nan 8.310 nan 0.000 0.492 283 G N -0.105 108.902 108.800 0.346 0.000 2.703 283 G HA2 0.587 4.543 3.960 -0.006 0.000 0.294 283 G HA3 0.587 4.543 3.960 -0.006 0.000 0.294 283 G C -2.134 173.039 174.900 0.453 0.000 1.451 283 G CA -0.829 44.525 45.100 0.424 0.000 0.869 283 G HN 0.775 nan 8.290 nan 0.000 0.516 284 K N 0.447 121.111 120.400 0.440 0.000 2.513 284 K HA 0.497 4.814 4.320 -0.006 0.000 0.251 284 K C 0.227 176.882 176.600 0.092 0.000 0.939 284 K CA -0.852 55.628 56.287 0.321 0.000 0.793 284 K CB 1.872 34.504 32.500 0.219 0.000 1.241 284 K HN 0.823 nan 8.250 nan 0.000 0.431 285 R N 1.709 122.082 120.500 -0.210 0.000 2.543 285 R HA 0.488 4.825 4.340 -0.006 0.000 0.268 285 R C 0.429 176.644 176.300 -0.142 0.000 1.067 285 R CA -0.598 55.230 56.100 -0.453 0.000 1.142 285 R CB 0.523 30.316 30.300 -0.846 0.000 1.110 285 R HN 0.562 nan 8.270 nan 0.000 0.549 286 G N 0.204 108.937 108.800 -0.112 0.000 2.570 286 G HA2 -0.059 3.898 3.960 -0.006 0.000 0.276 286 G HA3 -0.059 3.898 3.960 -0.006 0.000 0.276 286 G C 0.120 175.009 174.900 -0.019 0.000 1.346 286 G CA -0.746 44.332 45.100 -0.037 0.000 1.034 286 G HN 0.720 nan 8.290 nan 0.000 0.512 287 N N 0.107 118.807 118.700 -0.000 0.000 2.463 287 N HA -0.002 4.735 4.740 -0.006 0.000 0.181 287 N C 0.049 175.562 175.510 0.005 0.000 1.078 287 N CA 0.151 53.207 53.050 0.010 0.000 0.902 287 N CB 0.004 38.501 38.487 0.016 0.000 0.970 287 N HN 0.372 nan 8.380 nan 0.000 0.451 288 D N 0.988 121.387 120.400 -0.002 0.000 2.648 288 D HA -0.070 4.567 4.640 -0.006 0.000 0.229 288 D C 0.147 176.445 176.300 -0.003 0.000 1.119 288 D CA 0.423 54.422 54.000 -0.002 0.000 0.850 288 D CB 1.147 41.945 40.800 -0.004 0.000 1.169 288 D HN -0.165 nan 8.370 nan 0.000 0.489 289 V N 4.712 124.626 119.914 0.001 0.000 2.439 289 V HA 0.120 4.237 4.120 -0.006 0.000 0.271 289 V C 0.686 176.776 176.094 -0.007 0.000 1.040 289 V CA -0.282 62.017 62.300 -0.001 0.000 1.002 289 V CB 0.115 31.939 31.823 0.003 0.000 1.000 289 V HN 0.242 nan 8.190 nan 0.000 0.477 290 L N 3.923 125.136 121.223 -0.017 0.000 2.331 290 L HA 0.573 4.909 4.340 -0.006 0.000 0.275 290 L C 0.350 177.199 176.870 -0.034 0.000 1.022 290 L CA -0.623 54.201 54.840 -0.027 0.000 0.812 290 L CB 1.841 43.873 42.059 -0.045 0.000 1.257 290 L HN 0.609 nan 8.230 nan 0.000 0.435 291 E N 1.564 121.745 120.200 -0.031 0.000 2.360 291 E HA 0.257 4.604 4.350 -0.006 0.000 0.269 291 E C -0.742 175.822 176.600 -0.060 0.000 1.022 291 E CA -0.348 56.032 56.400 -0.033 0.000 0.887 291 E CB 1.015 30.703 29.700 -0.020 0.000 0.990 291 E HN 0.675 nan 8.360 nan 0.000 0.426 292 T N 0.102 114.620 114.554 -0.060 0.000 2.926 292 T HA 0.658 5.004 4.350 -0.006 0.000 0.289 292 T C -0.283 174.383 174.700 -0.057 0.000 1.054 292 T CA -0.689 61.359 62.100 -0.086 0.000 1.015 292 T CB 1.464 70.278 68.868 -0.090 0.000 1.167 292 T HN 0.381 nan 8.240 nan 0.000 0.526 293 V N -1.695 118.184 119.914 -0.060 0.000 2.925 293 V HA 0.668 4.785 4.120 -0.006 0.000 0.311 293 V C -0.528 175.554 176.094 -0.021 0.000 1.104 293 V CA -1.338 60.945 62.300 -0.028 0.000 0.954 293 V CB 1.838 33.653 31.823 -0.013 0.000 1.022 293 V HN 0.929 nan 8.190 nan 0.000 0.427 294 K N 2.432 122.829 120.400 -0.004 0.000 2.368 294 K HA 0.395 4.712 4.320 -0.006 0.000 0.282 294 K C 0.657 177.275 176.600 0.031 0.000 1.035 294 K CA 0.202 56.493 56.287 0.007 0.000 0.973 294 K CB 1.377 33.882 32.500 0.009 0.000 0.957 294 K HN 0.911 nan 8.250 nan 0.000 0.474 295 I N 0.526 121.118 120.570 0.037 0.000 4.139 295 I HA 0.273 4.440 4.170 -0.006 0.000 0.320 295 I C 0.316 176.483 176.117 0.084 0.000 1.290 295 I CA 0.015 61.353 61.300 0.063 0.000 1.253 295 I CB 0.516 38.553 38.000 0.061 0.000 1.122 295 I HN 0.228 nan 8.210 nan 0.000 0.421 296 I N 1.755 122.363 120.570 0.063 0.000 2.619 296 I HA 0.405 4.572 4.170 -0.006 0.000 0.292 296 I C -1.501 174.644 176.117 0.048 0.000 1.100 296 I CA -0.586 60.747 61.300 0.055 0.000 1.043 296 I CB 2.330 40.339 38.000 0.016 0.000 1.239 296 I HN -0.027 nan 8.210 nan 0.000 0.420 297 D N 5.463 125.897 120.400 0.056 0.000 2.256 297 D HA 0.714 5.351 4.640 -0.006 0.000 0.246 297 D C -0.712 175.577 176.300 -0.019 0.000 1.042 297 D CA -0.239 53.778 54.000 0.028 0.000 0.841 297 D CB 2.409 43.255 40.800 0.076 0.000 1.223 297 D HN 0.613 nan 8.370 nan 0.000 0.470 298 A N 1.396 124.204 122.820 -0.020 0.000 2.579 298 A HA 0.532 4.849 4.320 -0.006 0.000 0.288 298 A C -0.601 176.974 177.584 -0.014 0.000 1.079 298 A CA -0.619 51.404 52.037 -0.024 0.000 0.889 298 A CB 0.645 19.606 19.000 -0.065 0.000 1.439 298 A HN 0.468 nan 8.150 nan 0.000 0.399 299 S N 1.296 117.005 115.700 0.016 0.000 2.656 299 S HA 0.900 5.366 4.470 -0.006 0.000 0.273 299 S C -0.901 173.729 174.600 0.049 0.000 1.168 299 S CA -0.659 57.548 58.200 0.012 0.000 0.817 299 S CB 1.721 64.920 63.200 -0.002 0.000 1.146 299 S HN 1.330 nan 8.310 nan 0.000 0.475 300 K N -0.050 120.363 120.400 0.022 0.000 2.477 300 K HA 0.762 5.079 4.320 -0.006 0.000 0.255 300 K C -1.677 174.907 176.600 -0.026 0.000 0.952 300 K CA -1.023 55.287 56.287 0.039 0.000 0.826 300 K CB 1.649 34.175 32.500 0.043 0.000 1.331 300 K HN 0.631 nan 8.250 nan 0.000 0.437 301 I N 1.833 122.384 120.570 -0.032 0.000 2.389 301 I HA 0.127 4.294 4.170 -0.006 0.000 0.288 301 I C -0.485 175.568 176.117 -0.107 0.000 0.999 301 I CA -0.737 60.508 61.300 -0.091 0.000 1.129 301 I CB 1.686 39.654 38.000 -0.053 0.000 1.288 301 I HN 0.722 nan 8.210 nan 0.000 0.444 302 D N 6.945 127.259 120.400 -0.143 0.000 2.383 302 D HA 0.095 4.732 4.640 -0.006 0.000 0.252 302 D C 0.458 176.538 176.300 -0.367 0.000 1.166 302 D CA -0.011 53.883 54.000 -0.176 0.000 0.879 302 D CB 1.304 42.021 40.800 -0.137 0.000 1.164 302 D HN 0.521 nan 8.370 nan 0.000 0.462 303 L N 3.517 124.502 121.223 -0.397 0.000 2.653 303 L HA 0.047 4.383 4.340 -0.006 0.000 0.232 303 L C 1.471 177.862 176.870 -0.798 0.000 1.169 303 L CA 0.079 54.487 54.840 -0.719 0.000 0.951 303 L CB 0.089 41.946 42.059 -0.337 0.000 1.181 303 L HN 0.406 nan 8.230 nan 0.000 0.460 304 T N -2.701 111.531 114.554 -0.537 0.000 3.058 304 T HA -0.044 4.302 4.350 -0.006 0.000 0.247 304 T C 1.837 176.473 174.700 -0.107 0.000 0.987 304 T CA 1.073 63.023 62.100 -0.251 0.000 1.062 304 T CB 0.368 69.173 68.868 -0.105 0.000 1.048 304 T HN 0.370 nan 8.240 nan 0.000 0.468 305 T N -0.440 114.042 114.554 -0.120 0.000 3.037 305 T HA 0.192 4.539 4.350 -0.006 0.000 0.251 305 T C 0.741 175.555 174.700 0.189 0.000 1.079 305 T CA -0.136 61.998 62.100 0.057 0.000 1.067 305 T CB -0.679 68.197 68.868 0.013 0.000 0.948 305 T HN 0.230 nan 8.240 nan 0.000 0.496 306 F N 1.383 121.337 119.950 0.007 0.000 3.093 306 F HA -0.148 4.375 4.527 -0.006 0.000 0.287 306 F C 0.240 176.006 175.800 -0.056 0.000 0.882 306 F CA 0.361 58.368 58.000 0.012 0.000 1.063 306 F CB -1.989 37.054 39.000 0.072 0.000 1.097 306 F HN 0.283 nan 8.300 nan 0.000 0.604 307 E N 0.022 120.201 120.200 -0.035 0.000 2.242 307 E HA 0.457 4.804 4.350 -0.006 0.000 0.275 307 E C 0.078 176.503 176.600 -0.291 0.000 1.002 307 E CA -0.425 55.887 56.400 -0.148 0.000 0.841 307 E CB 1.911 31.576 29.700 -0.058 0.000 1.109 307 E HN 0.078 nan 8.360 nan 0.000 0.394 308 S N 0.873 116.316 115.700 -0.428 0.000 2.541 308 S HA 0.461 4.927 4.470 -0.006 0.000 0.283 308 S C -0.564 173.962 174.600 -0.125 0.000 1.196 308 S CA -0.452 57.568 58.200 -0.299 0.000 1.062 308 S CB 0.444 63.461 63.200 -0.305 0.000 1.009 308 S HN 0.504 nan 8.310 nan 0.000 0.502 309 S N 3.418 119.071 115.700 -0.077 0.000 2.569 309 S HA 0.565 5.032 4.470 -0.006 0.000 0.280 309 S C -1.336 173.249 174.600 -0.026 0.000 1.111 309 S CA -1.047 57.129 58.200 -0.039 0.000 0.887 309 S CB 1.291 64.471 63.200 -0.032 0.000 1.095 309 S HN 0.632 nan 8.310 nan 0.000 0.476 310 E N 1.258 121.450 120.200 -0.013 0.000 2.354 310 E HA 0.385 4.732 4.350 -0.006 0.000 0.269 310 E C -0.626 175.962 176.600 -0.019 0.000 1.036 310 E CA -0.208 56.185 56.400 -0.013 0.000 0.876 310 E CB 0.997 30.695 29.700 -0.004 0.000 1.009 310 E HN 0.574 nan 8.360 nan 0.000 0.416 311 L N 2.569 123.768 121.223 -0.040 0.000 2.331 311 L HA 0.273 4.609 4.340 -0.006 0.000 0.275 311 L C 0.511 177.317 176.870 -0.106 0.000 1.022 311 L CA -0.972 53.822 54.840 -0.076 0.000 0.812 311 L CB 0.970 42.969 42.059 -0.100 0.000 1.257 311 L HN 0.248 nan 8.230 nan 0.000 0.435 312 N N 2.841 121.452 118.700 -0.147 0.000 2.492 312 N HA 0.100 4.836 4.740 -0.006 0.000 0.262 312 N C -0.788 174.497 175.510 -0.376 0.000 1.202 312 N CA 0.320 53.221 53.050 -0.248 0.000 0.926 312 N CB 0.487 38.806 38.487 -0.280 0.000 1.078 312 N HN 0.572 nan 8.380 nan 0.000 0.454 313 N N 1.450 119.874 118.700 -0.459 0.000 2.367 313 N HA 0.199 4.936 4.740 -0.006 0.000 0.278 313 N C -0.861 174.366 175.510 -0.471 0.000 1.117 313 N CA -0.320 52.451 53.050 -0.465 0.000 0.867 313 N CB 0.730 39.089 38.487 -0.213 0.000 1.649 313 N HN 0.135 nan 8.380 nan 0.000 0.479 314 F N 0.927 120.851 119.950 -0.043 0.000 2.664 314 F HA 0.366 4.890 4.527 -0.005 0.000 0.303 314 F C 1.782 177.562 175.800 -0.033 0.000 1.092 314 F CA 0.409 58.378 58.000 -0.052 0.000 1.305 314 F CB 0.425 39.394 39.000 -0.053 0.000 1.054 314 F HN 0.808 nan 8.300 nan 0.000 0.565 315 G N 0.425 109.281 108.800 0.092 0.000 2.192 315 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.193 315 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.193 315 G C -0.129 174.817 174.900 0.076 0.000 0.999 315 G CA -0.371 44.777 45.100 0.079 0.000 0.659 315 G HN 0.282 nan 8.290 nan 0.000 0.503 316 N N 0.857 119.597 118.700 0.067 0.000 2.558 316 N HA 0.649 5.386 4.740 -0.006 0.000 0.242 316 N C 1.238 176.747 175.510 -0.000 0.000 0.979 316 N CA 0.422 53.498 53.050 0.043 0.000 0.931 316 N CB 1.096 39.614 38.487 0.052 0.000 1.122 316 N HN 0.439 nan 8.380 nan 0.000 0.508 317 A N 3.612 126.425 122.820 -0.012 0.000 2.121 317 A HA -0.072 4.245 4.320 -0.006 0.000 0.218 317 A C 1.311 178.866 177.584 -0.047 0.000 1.154 317 A CA 0.864 52.874 52.037 -0.045 0.000 0.679 317 A CB -0.142 18.813 19.000 -0.075 0.000 0.795 317 A HN 0.723 nan 8.150 nan 0.000 0.458 318 N N -0.243 118.427 118.700 -0.051 0.000 2.383 318 N HA 0.094 4.830 4.740 -0.006 0.000 0.192 318 N C -0.543 174.928 175.510 -0.065 0.000 1.141 318 N CA 0.368 53.382 53.050 -0.061 0.000 0.851 318 N CB 0.755 39.199 38.487 -0.073 0.000 0.976 318 N HN 0.217 nan 8.380 nan 0.000 0.465 319 V N 1.989 121.865 119.914 -0.062 0.000 2.487 319 V HA 0.291 4.408 4.120 -0.006 0.000 0.298 319 V C -0.425 175.595 176.094 -0.122 0.000 1.028 319 V CA -0.923 61.334 62.300 -0.071 0.000 0.860 319 V CB 2.299 34.113 31.823 -0.016 0.000 0.991 319 V HN -0.035 nan 8.190 nan 0.000 0.427 320 L N 6.651 127.766 121.223 -0.179 0.000 2.264 320 L HA 0.566 4.902 4.340 -0.006 0.000 0.289 320 L C -0.420 176.324 176.870 -0.209 0.000 1.044 320 L CA 0.071 54.753 54.840 -0.264 0.000 0.807 320 L CB 1.002 42.809 42.059 -0.420 0.000 1.192 320 L HN 0.413 nan 8.230 nan 0.000 0.425 321 I N 6.849 127.292 120.570 -0.212 0.000 2.312 321 I HA 0.321 4.488 4.170 -0.006 0.000 0.290 321 I C -0.403 175.609 176.117 -0.175 0.000 1.008 321 I CA -0.310 60.884 61.300 -0.178 0.000 1.226 321 I CB 1.061 38.916 38.000 -0.241 0.000 1.371 321 I HN 0.400 nan 8.210 nan 0.000 0.468 322 I N 5.674 126.158 120.570 -0.145 0.000 2.418 322 I HA 0.255 4.422 4.170 -0.006 0.000 0.287 322 I C -0.132 175.924 176.117 -0.100 0.000 1.008 322 I CA -0.391 60.831 61.300 -0.131 0.000 1.104 322 I CB 1.514 39.427 38.000 -0.145 0.000 1.264 322 I HN 0.486 nan 8.210 nan 0.000 0.438 323 D N 5.099 125.446 120.400 -0.089 0.000 2.699 323 D HA -0.173 4.464 4.640 -0.006 0.000 0.239 323 D C 1.298 177.557 176.300 -0.069 0.000 1.136 323 D CA 1.591 55.546 54.000 -0.075 0.000 0.668 323 D CB -1.049 39.708 40.800 -0.072 0.000 1.060 323 D HN 1.132 nan 8.370 nan 0.000 0.429 324 G N -0.673 108.090 108.800 -0.062 0.000 2.175 324 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.265 324 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.265 324 G C 0.226 175.114 174.900 -0.020 0.000 0.979 324 G CA 0.978 46.062 45.100 -0.027 0.000 0.663 324 G HN 0.552 nan 8.290 nan 0.000 0.533 325 Q N -0.588 119.185 119.800 -0.046 0.000 2.348 325 Q HA 0.580 4.917 4.340 -0.006 0.000 0.271 325 Q C -0.010 175.959 176.000 -0.052 0.000 1.067 325 Q CA -0.896 54.880 55.803 -0.046 0.000 0.839 325 Q CB 1.755 30.456 28.738 -0.063 0.000 1.354 325 Q HN 0.488 nan 8.270 nan 0.000 0.447 326 K N 0.921 121.296 120.400 -0.041 0.000 2.156 326 K HA 0.651 4.967 4.320 -0.006 0.000 0.254 326 K C -1.062 175.493 176.600 -0.076 0.000 0.950 326 K CA -0.552 55.708 56.287 -0.046 0.000 0.849 326 K CB 1.120 33.620 32.500 -0.001 0.000 1.100 326 K HN 0.514 nan 8.250 nan 0.000 0.434 327 I N 2.636 123.143 120.570 -0.105 0.000 2.439 327 I HA 0.095 4.262 4.170 -0.006 0.000 0.283 327 I C -0.919 175.129 176.117 -0.115 0.000 1.023 327 I CA -1.034 60.192 61.300 -0.123 0.000 1.100 327 I CB 1.697 39.592 38.000 -0.176 0.000 1.238 327 I HN 0.803 nan 8.210 nan 0.000 0.445 328 D N 6.502 126.850 120.400 -0.087 0.000 2.450 328 D HA 0.083 4.720 4.640 -0.006 0.000 0.247 328 D C 0.589 176.834 176.300 -0.091 0.000 1.162 328 D CA 0.414 54.368 54.000 -0.076 0.000 0.879 328 D CB 1.151 41.916 40.800 -0.057 0.000 1.163 328 D HN 0.467 nan 8.370 nan 0.000 0.472 329 L N 2.601 123.769 121.223 -0.090 0.000 2.513 329 L HA 0.268 4.605 4.340 -0.006 0.000 0.222 329 L C 1.326 178.148 176.870 -0.081 0.000 1.096 329 L CA -0.181 54.606 54.840 -0.089 0.000 0.857 329 L CB -0.346 41.667 42.059 -0.076 0.000 1.026 329 L HN 0.398 nan 8.230 nan 0.000 0.469 330 A N 0.401 123.176 122.820 -0.076 0.000 2.445 330 A HA 0.529 4.845 4.320 -0.006 0.000 0.242 330 A C 0.467 178.013 177.584 -0.063 0.000 1.075 330 A CA 0.713 52.706 52.037 -0.074 0.000 0.777 330 A CB 0.117 19.078 19.000 -0.066 0.000 1.013 330 A HN 0.288 nan 8.150 nan 0.000 0.493 331 G N -1.779 106.986 108.800 -0.059 0.000 2.606 331 G HA2 0.602 4.558 3.960 -0.006 0.000 0.300 331 G HA3 0.602 4.558 3.960 -0.006 0.000 0.300 331 G C 0.328 175.211 174.900 -0.029 0.000 1.360 331 G CA 0.165 45.239 45.100 -0.043 0.000 0.783 331 G HN 1.355 nan 8.290 nan 0.000 0.484 332 A N -1.001 121.812 122.820 -0.012 0.000 2.072 332 A HA 0.311 4.628 4.320 -0.006 0.000 0.216 332 A C 0.703 178.301 177.584 0.023 0.000 1.156 332 A CA 1.142 53.181 52.037 0.004 0.000 0.701 332 A CB -0.177 18.827 19.000 0.007 0.000 0.816 332 A HN 0.509 nan 8.150 nan 0.000 0.458 333 D N -2.204 118.211 120.400 0.026 0.000 2.437 333 D HA 0.330 4.967 4.640 -0.006 0.000 0.259 333 D C 0.687 177.040 176.300 0.088 0.000 1.118 333 D CA -0.749 53.292 54.000 0.068 0.000 1.017 333 D CB 0.363 41.203 40.800 0.066 0.000 1.120 333 D HN 0.041 nan 8.370 nan 0.000 0.541 334 F N 0.911 120.862 119.950 0.002 0.000 2.065 334 F HA -0.188 4.336 4.527 -0.005 0.000 0.298 334 F C 0.940 176.726 175.800 -0.023 0.000 1.112 334 F CA 1.491 59.493 58.000 0.004 0.000 1.212 334 F CB 0.148 39.162 39.000 0.024 0.000 0.975 334 F HN 0.245 nan 8.300 nan 0.000 0.476 335 K N 0.242 120.641 120.400 -0.002 0.000 2.385 335 K HA 0.412 4.728 4.320 -0.006 0.000 0.248 335 K C -1.437 175.136 176.600 -0.046 0.000 0.955 335 K CA -0.889 55.320 56.287 -0.129 0.000 0.816 335 K CB 1.725 34.163 32.500 -0.104 0.000 1.250 335 K HN -0.018 nan 8.250 nan 0.000 0.434 336 N N 1.804 120.458 118.700 -0.077 0.000 2.258 336 N HA 0.202 4.939 4.740 -0.006 0.000 0.299 336 N C -1.425 174.053 175.510 -0.053 0.000 1.047 336 N CA -0.806 52.215 53.050 -0.049 0.000 0.814 336 N CB 2.531 40.984 38.487 -0.056 0.000 1.413 336 N HN 0.561 nan 8.380 nan 0.000 0.478 337 R N 2.168 122.644 120.500 -0.039 0.000 2.202 337 R HA 0.192 4.528 4.340 -0.006 0.000 0.334 337 R C -0.839 175.413 176.300 -0.080 0.000 1.036 337 R CA -0.379 55.685 56.100 -0.060 0.000 0.878 337 R CB 0.405 30.693 30.300 -0.020 0.000 1.067 337 R HN 0.290 nan 8.270 nan 0.000 0.457 338 K N 3.196 123.522 120.400 -0.122 0.000 2.182 338 K HA 0.305 4.621 4.320 -0.006 0.000 0.262 338 K C -0.864 175.642 176.600 -0.156 0.000 0.957 338 K CA -0.609 55.604 56.287 -0.124 0.000 0.842 338 K CB 2.234 34.656 32.500 -0.132 0.000 1.099 338 K HN 0.539 nan 8.250 nan 0.000 0.438 339 T N 1.616 116.099 114.554 -0.119 0.000 2.864 339 T HA 0.410 4.756 4.350 -0.006 0.000 0.299 339 T C -0.602 174.039 174.700 -0.098 0.000 1.011 339 T CA -0.590 61.439 62.100 -0.118 0.000 0.975 339 T CB 1.041 69.863 68.868 -0.077 0.000 0.962 339 T HN 0.147 nan 8.240 nan 0.000 0.448 340 V N 2.685 122.531 119.914 -0.112 0.000 2.656 340 V HA 0.427 4.543 4.120 -0.006 0.000 0.307 340 V C -0.609 175.435 176.094 -0.083 0.000 1.051 340 V CA -1.037 61.207 62.300 -0.093 0.000 0.893 340 V CB 2.347 34.108 31.823 -0.104 0.000 0.999 340 V HN 0.738 nan 8.190 nan 0.000 0.426 341 D N 3.458 123.819 120.400 -0.065 0.000 2.295 341 D HA 0.557 5.193 4.640 -0.006 0.000 0.248 341 D C -0.580 175.684 176.300 -0.061 0.000 1.154 341 D CA 0.329 54.295 54.000 -0.056 0.000 0.857 341 D CB 0.847 41.621 40.800 -0.044 0.000 1.117 341 D HN 0.380 nan 8.370 nan 0.000 0.468 342 I N 3.240 123.772 120.570 -0.063 0.000 2.476 342 I HA 0.171 4.337 4.170 -0.006 0.000 0.281 342 I C -0.398 175.685 176.117 -0.058 0.000 1.040 342 I CA -0.749 60.512 61.300 -0.065 0.000 1.094 342 I CB 1.217 39.170 38.000 -0.078 0.000 1.219 342 I HN 0.261 nan 8.210 nan 0.000 0.450 343 N N 4.871 123.538 118.700 -0.054 0.000 2.738 343 N HA -0.188 4.548 4.740 -0.006 0.000 0.249 343 N C 0.956 176.441 175.510 -0.042 0.000 1.047 343 N CA 1.370 54.390 53.050 -0.050 0.000 0.707 343 N CB -1.075 37.380 38.487 -0.053 0.000 0.937 343 N HN 1.145 nan 8.380 nan 0.000 0.545 344 G N -1.368 107.408 108.800 -0.039 0.000 2.175 344 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.265 344 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.265 344 G C -0.009 174.874 174.900 -0.028 0.000 0.979 344 G CA 0.978 46.059 45.100 -0.032 0.000 0.663 344 G HN 0.556 nan 8.290 nan 0.000 0.533 345 K N 0.698 121.078 120.400 -0.034 0.000 2.235 345 K HA 0.473 4.790 4.320 -0.006 0.000 0.266 345 K C -0.340 176.238 176.600 -0.038 0.000 0.980 345 K CA -0.406 55.862 56.287 -0.031 0.000 0.849 345 K CB 1.380 33.859 32.500 -0.035 0.000 1.098 345 K HN 0.049 nan 8.250 nan 0.000 0.445 346 T N 4.689 119.228 114.554 -0.025 0.000 2.863 346 T HA 0.206 4.553 4.350 -0.006 0.000 0.299 346 T C 0.083 174.748 174.700 -0.058 0.000 0.973 346 T CA -0.471 61.609 62.100 -0.034 0.000 0.994 346 T CB -0.002 68.861 68.868 -0.008 0.000 0.961 346 T HN 0.185 nan 8.240 nan 0.000 0.552 347 M N 3.542 123.078 119.600 -0.107 0.000 2.216 347 M HA 0.396 4.872 4.480 -0.006 0.000 0.356 347 M C -0.281 175.848 176.300 -0.285 0.000 1.205 347 M CA -0.789 54.402 55.300 -0.182 0.000 1.122 347 M CB 0.932 33.426 32.600 -0.177 0.000 1.571 347 M HN 0.154 nan 8.290 nan 0.000 0.464 348 V N 2.400 122.001 119.914 -0.523 0.000 2.487 348 V HA 0.803 4.920 4.120 -0.006 0.000 0.298 348 V C -0.205 175.366 176.094 -0.872 0.000 1.028 348 V CA -0.980 60.883 62.300 -0.728 0.000 0.860 348 V CB 1.552 32.792 31.823 -0.971 0.000 0.991 348 V HN 0.960 nan 8.190 nan 0.000 0.427 349 A N 5.904 128.404 122.820 -0.535 0.000 2.343 349 A HA 0.897 5.214 4.320 -0.006 0.000 0.316 349 A C -0.777 176.676 177.584 -0.219 0.000 1.104 349 A CA -0.529 51.298 52.037 -0.351 0.000 0.768 349 A CB 0.924 19.756 19.000 -0.280 0.000 1.213 349 A HN 0.790 nan 8.150 nan 0.000 0.456 350 I N 2.502 123.017 120.570 -0.093 0.000 2.359 350 I HA 0.492 4.658 4.170 -0.006 0.000 0.284 350 I C 0.404 176.519 176.117 -0.003 0.000 1.018 350 I CA -0.167 61.113 61.300 -0.033 0.000 1.173 350 I CB 1.528 39.541 38.000 0.022 0.000 1.326 350 I HN 0.690 nan 8.210 nan 0.000 0.462 351 A N 5.805 128.603 122.820 -0.036 0.000 2.303 351 A HA 0.644 4.961 4.320 -0.006 0.000 0.320 351 A C -0.885 176.526 177.584 -0.289 0.000 1.192 351 A CA -0.416 51.580 52.037 -0.069 0.000 0.821 351 A CB 1.433 20.476 19.000 0.073 0.000 1.188 351 A HN 0.780 nan 8.150 nan 0.000 0.492 352 C N 2.093 121.043 119.300 -0.582 0.000 2.561 352 C HA 0.856 5.313 4.460 -0.006 0.000 0.319 352 C C -0.121 174.396 174.990 -0.788 0.000 1.198 352 C CA -0.308 58.242 59.018 -0.781 0.000 1.665 352 C CB 0.043 27.180 27.740 -1.006 0.000 2.258 352 C HN 0.980 nan 8.230 nan 0.000 0.493 353 C N 1.856 120.820 119.300 -0.559 0.000 3.154 353 C HA 0.541 4.998 4.460 -0.006 0.000 0.312 353 C C 1.523 176.258 174.990 -0.425 0.000 1.349 353 C CA -0.343 58.248 59.018 -0.711 0.000 1.518 353 C CB 1.453 28.565 27.740 -1.047 0.000 1.934 353 C HN 0.952 nan 8.230 nan 0.000 0.462 354 S N 1.177 116.632 115.700 -0.408 0.000 2.481 354 S HA -0.153 4.314 4.470 -0.006 0.000 0.231 354 S C 1.067 175.629 174.600 -0.063 0.000 0.996 354 S CA 1.542 59.646 58.200 -0.160 0.000 0.942 354 S CB -0.522 62.638 63.200 -0.067 0.000 0.768 354 S HN 0.884 nan 8.310 nan 0.000 0.520 355 N N 1.524 120.207 118.700 -0.029 0.000 2.336 355 N HA 0.084 4.821 4.740 -0.006 0.000 0.189 355 N C -0.016 175.536 175.510 0.070 0.000 1.113 355 N CA -0.023 53.070 53.050 0.072 0.000 0.858 355 N CB -0.386 38.210 38.487 0.181 0.000 0.970 355 N HN 0.421 nan 8.380 nan 0.000 0.471 356 L N 1.043 122.277 121.223 0.019 0.000 2.265 356 L HA 0.322 4.659 4.340 -0.006 0.000 0.289 356 L C 0.803 177.665 176.870 -0.014 0.000 1.033 356 L CA -0.359 54.519 54.840 0.063 0.000 0.814 356 L CB 1.527 43.637 42.059 0.085 0.000 1.203 356 L HN -0.026 nan 8.230 nan 0.000 0.423 357 E N 1.972 122.160 120.200 -0.019 0.000 2.340 357 E HA -0.030 4.317 4.350 -0.006 0.000 0.194 357 E C 0.174 176.488 176.600 -0.478 0.000 0.996 357 E CA 0.826 57.057 56.400 -0.282 0.000 0.869 357 E CB 0.392 29.843 29.700 -0.414 0.000 0.835 357 E HN 0.586 nan 8.360 nan 0.000 0.493 358 Y N 0.032 120.363 120.300 0.051 0.000 2.641 358 Y HA 0.328 4.874 4.550 -0.007 0.000 0.248 358 Y C 0.288 176.144 175.900 -0.073 0.000 1.170 358 Y CA -0.479 57.642 58.100 0.036 0.000 1.201 358 Y CB 0.467 39.000 38.460 0.120 0.000 1.232 358 Y HN -0.038 nan 8.280 nan 0.000 0.537 359 M N -1.655 117.943 119.600 -0.004 0.000 2.603 359 M HA 0.661 5.137 4.480 -0.006 0.000 0.275 359 M C -2.079 174.192 176.300 -0.048 0.000 1.226 359 M CA -0.811 54.402 55.300 -0.145 0.000 0.870 359 M CB 2.661 35.107 32.600 -0.257 0.000 1.716 359 M HN -0.376 nan 8.290 nan 0.000 0.482 360 K N 1.981 122.366 120.400 -0.025 0.000 2.527 360 K HA 0.749 5.066 4.320 -0.006 0.000 0.260 360 K C -1.835 174.793 176.600 0.046 0.000 0.937 360 K CA -0.259 56.018 56.287 -0.016 0.000 0.826 360 K CB 2.946 35.470 32.500 0.040 0.000 1.359 360 K HN 0.831 nan 8.250 nan 0.000 0.434 361 F N -2.000 117.805 119.950 -0.242 0.000 2.664 361 F HA 0.859 5.383 4.527 -0.006 0.000 0.317 361 F C 0.086 175.337 175.800 -0.915 0.000 1.108 361 F CA -0.665 56.954 58.000 -0.634 0.000 0.957 361 F CB 1.757 40.549 39.000 -0.346 0.000 1.365 361 F HN 0.695 nan 8.300 nan 0.000 0.475 362 G N 0.510 108.684 108.800 -1.044 0.000 2.373 362 G HA2 0.325 4.282 3.960 -0.006 0.000 0.250 362 G HA3 0.325 4.282 3.960 -0.006 0.000 0.250 362 G C -2.286 172.385 174.900 -0.382 0.000 1.304 362 G CA -1.017 43.719 45.100 -0.607 0.000 0.948 362 G HN 0.853 nan 8.290 nan 0.000 0.474 363 Q N -0.761 119.037 119.800 -0.003 0.000 2.257 363 Q HA 0.772 5.108 4.340 -0.006 0.000 0.262 363 Q C -1.166 174.985 176.000 0.251 0.000 0.997 363 Q CA -0.725 55.195 55.803 0.196 0.000 0.873 363 Q CB 2.736 31.671 28.738 0.328 0.000 1.312 363 Q HN 0.663 nan 8.270 nan 0.000 0.450 364 L N 2.189 123.558 121.223 0.244 0.000 2.482 364 L HA 0.718 5.054 4.340 -0.006 0.000 0.263 364 L C -2.210 174.749 176.870 0.147 0.000 0.957 364 L CA -0.104 54.747 54.840 0.017 0.000 0.836 364 L CB 1.562 43.647 42.059 0.044 0.000 1.324 364 L HN 0.832 nan 8.230 nan 0.000 0.406 365 W N 2.627 123.922 121.300 -0.009 0.000 2.989 365 W HA 0.591 5.248 4.660 -0.005 0.000 0.344 365 W C -1.891 174.608 176.519 -0.033 0.000 1.233 365 W CA -0.803 56.527 57.345 -0.025 0.000 1.187 365 W CB 0.795 30.241 29.460 -0.024 0.000 1.443 365 W HN 0.823 nan 8.180 nan 0.000 0.573 366 Q N 2.593 122.570 119.800 0.295 0.000 2.278 366 Q HA 0.303 4.640 4.340 -0.006 0.000 0.257 366 Q C -0.537 175.649 176.000 0.310 0.000 0.928 366 Q CA -0.760 55.149 55.803 0.177 0.000 0.932 366 Q CB 1.398 30.186 28.738 0.082 0.000 1.221 366 Q HN 0.494 nan 8.270 nan 0.000 0.434 367 K N 3.320 123.861 120.400 0.235 0.000 2.338 367 K HA 0.012 4.328 4.320 -0.006 0.000 0.290 367 K C -0.393 176.273 176.600 0.111 0.000 1.069 367 K CA 0.036 56.461 56.287 0.229 0.000 0.941 367 K CB 0.546 33.157 32.500 0.184 0.000 1.023 367 K HN 0.489 nan 8.250 nan 0.000 0.477 368 E N 3.896 124.146 120.200 0.083 0.000 2.434 368 E HA 0.172 4.519 4.350 -0.006 0.000 0.243 368 E C 0.578 177.193 176.600 0.025 0.000 1.250 368 E CA 0.525 56.949 56.400 0.040 0.000 1.568 368 E CB 0.039 29.754 29.700 0.025 0.000 1.435 368 E HN 0.941 nan 8.360 nan 0.000 0.432 369 G N 1.331 110.149 108.800 0.031 0.000 3.377 369 G HA2 -0.442 3.514 3.960 -0.006 0.000 0.304 369 G HA3 -0.442 3.514 3.960 -0.006 0.000 0.304 369 G C 1.014 175.925 174.900 0.018 0.000 1.366 369 G CA 0.433 45.545 45.100 0.020 0.000 1.020 369 G HN 0.426 nan 8.290 nan 0.000 0.621 370 E N 0.896 121.098 120.200 0.004 0.000 2.251 370 E HA 0.283 4.629 4.350 -0.006 0.000 0.194 370 E C 1.826 178.410 176.600 -0.027 0.000 0.964 370 E CA 0.677 57.072 56.400 -0.008 0.000 0.868 370 E CB 0.051 29.744 29.700 -0.012 0.000 0.828 370 E HN 0.510 nan 8.360 nan 0.000 0.481 371 Q N 0.136 119.920 119.800 -0.026 0.000 2.173 371 Q HA 0.406 4.743 4.340 -0.006 0.000 0.186 371 Q C -0.029 175.938 176.000 -0.055 0.000 1.018 371 Q CA 0.008 55.781 55.803 -0.051 0.000 1.064 371 Q CB 1.212 29.927 28.738 -0.038 0.000 1.130 371 Q HN 0.222 nan 8.270 nan 0.000 0.553 372 T N -2.153 112.347 114.554 -0.090 0.000 2.933 372 T HA 0.665 5.011 4.350 -0.006 0.000 0.305 372 T C -0.771 173.909 174.700 -0.033 0.000 1.092 372 T CA -1.031 61.021 62.100 -0.080 0.000 1.008 372 T CB 1.878 70.518 68.868 -0.381 0.000 1.102 372 T HN 0.566 nan 8.240 nan 0.000 0.469 373 K N 0.417 120.847 120.400 0.049 0.000 2.350 373 K HA 0.674 4.991 4.320 -0.006 0.000 0.241 373 K C -1.101 175.540 176.600 0.069 0.000 0.994 373 K CA -0.947 55.361 56.287 0.035 0.000 0.839 373 K CB 0.925 33.441 32.500 0.025 0.000 1.244 373 K HN 0.443 nan 8.250 nan 0.000 0.443 374 D N 0.082 120.500 120.400 0.029 0.000 2.701 374 D HA -0.176 4.461 4.640 -0.006 0.000 0.235 374 D C -1.027 175.309 176.300 0.059 0.000 1.155 374 D CA 0.902 54.917 54.000 0.025 0.000 0.649 374 D CB -1.613 39.200 40.800 0.022 0.000 1.050 374 D HN 0.668 nan 8.370 nan 0.000 0.425 375 N N 0.258 118.990 118.700 0.053 0.000 2.412 375 N HA 0.207 4.944 4.740 -0.006 0.000 0.258 375 N C -0.313 175.217 175.510 0.034 0.000 1.236 375 N CA 0.743 53.847 53.050 0.090 0.000 0.882 375 N CB 0.566 39.051 38.487 -0.003 0.000 1.066 375 N HN 0.036 nan 8.380 nan 0.000 0.465 376 S N 0.725 116.483 115.700 0.098 0.000 2.607 376 S HA 0.562 5.028 4.470 -0.006 0.000 0.273 376 S C -0.973 173.685 174.600 0.097 0.000 1.148 376 S CA -0.825 57.404 58.200 0.049 0.000 0.833 376 S CB 1.250 64.479 63.200 0.049 0.000 1.130 376 S HN 0.250 nan 8.310 nan 0.000 0.470 377 L N 2.132 123.388 121.223 0.054 0.000 2.334 377 L HA 0.751 5.088 4.340 -0.006 0.000 0.273 377 L C -1.028 175.900 176.870 0.097 0.000 1.013 377 L CA -0.824 54.042 54.840 0.044 0.000 0.816 377 L CB 1.175 43.224 42.059 -0.017 0.000 1.278 377 L HN 0.786 nan 8.230 nan 0.000 0.431 378 F N 1.880 121.838 119.950 0.013 0.000 2.593 378 F HA 0.876 5.400 4.527 -0.006 0.000 0.320 378 F C -1.371 174.446 175.800 0.029 0.000 1.060 378 F CA -1.312 56.683 58.000 -0.008 0.000 0.940 378 F CB 1.655 40.631 39.000 -0.040 0.000 1.268 378 F HN 0.264 nan 8.300 nan 0.000 0.475 379 L N 2.160 123.475 121.223 0.154 0.000 2.493 379 L HA 0.551 4.888 4.340 -0.006 0.000 0.265 379 L C -1.774 175.160 176.870 0.106 0.000 0.954 379 L CA -0.049 54.831 54.840 0.066 0.000 0.844 379 L CB 2.377 44.401 42.059 -0.059 0.000 1.302 379 L HN 0.865 nan 8.230 nan 0.000 0.405 380 Q N 3.472 123.311 119.800 0.065 0.000 2.389 380 Q HA 0.872 5.209 4.340 -0.006 0.000 0.277 380 Q C -0.926 174.915 176.000 -0.266 0.000 1.082 380 Q CA -0.992 54.782 55.803 -0.048 0.000 0.810 380 Q CB 2.792 31.530 28.738 0.001 0.000 1.374 380 Q HN 0.901 nan 8.270 nan 0.000 0.422 381 G N 0.838 109.401 108.800 -0.395 0.000 2.698 381 G HA2 0.455 4.412 3.960 -0.006 0.000 0.293 381 G HA3 0.455 4.412 3.960 -0.006 0.000 0.293 381 G C -1.586 173.154 174.900 -0.267 0.000 1.437 381 G CA -0.690 43.914 45.100 -0.825 0.000 0.852 381 G HN 0.481 nan 8.290 nan 0.000 0.499 382 E N 1.793 121.971 120.200 -0.037 0.000 2.055 382 E HA 0.267 4.614 4.350 -0.006 0.000 0.274 382 E C 0.032 176.842 176.600 0.350 0.000 0.949 382 E CA -0.774 55.733 56.400 0.178 0.000 0.775 382 E CB 1.465 31.289 29.700 0.206 0.000 1.097 382 E HN 0.205 nan 8.360 nan 0.000 0.404 383 R N 1.798 122.498 120.500 0.333 0.000 2.640 383 R HA 0.058 4.394 4.340 -0.006 0.000 0.270 383 R C 0.140 176.526 176.300 0.144 0.000 1.024 383 R CA 0.229 56.491 56.100 0.269 0.000 1.085 383 R CB 0.113 30.507 30.300 0.157 0.000 0.963 383 R HN 0.434 nan 8.270 nan 0.000 0.426 384 T N 1.951 116.566 114.554 0.102 0.000 2.940 384 T HA 0.139 4.486 4.350 -0.006 0.000 0.309 384 T C 0.543 175.256 174.700 0.022 0.000 1.056 384 T CA -0.170 61.947 62.100 0.029 0.000 1.137 384 T CB 0.782 69.659 68.868 0.016 0.000 0.976 384 T HN 0.607 nan 8.240 nan 0.000 0.547 385 A N 3.048 125.866 122.820 -0.003 0.000 2.498 385 A HA 0.220 4.537 4.320 -0.006 0.000 0.239 385 A C 1.741 179.317 177.584 -0.013 0.000 1.068 385 A CA -0.269 51.768 52.037 0.001 0.000 0.766 385 A CB -0.186 18.810 19.000 -0.006 0.000 1.003 385 A HN 0.920 nan 8.150 nan 0.000 0.497 386 T N 1.116 115.669 114.554 -0.002 0.000 2.759 386 T HA -0.161 4.186 4.350 -0.006 0.000 0.269 386 T C 1.345 176.026 174.700 -0.031 0.000 1.042 386 T CA 1.961 64.056 62.100 -0.008 0.000 1.140 386 T CB -0.323 68.548 68.868 0.005 0.000 0.864 386 T HN 0.926 nan 8.240 nan 0.000 0.455 387 D N 0.411 120.794 120.400 -0.029 0.000 2.363 387 D HA -0.039 4.597 4.640 -0.006 0.000 0.226 387 D C 1.405 177.666 176.300 -0.065 0.000 1.020 387 D CA 0.457 54.434 54.000 -0.039 0.000 0.892 387 D CB -0.045 40.742 40.800 -0.022 0.000 0.900 387 D HN 0.166 nan 8.370 nan 0.000 0.531 388 K N 0.233 120.583 120.400 -0.083 0.000 2.358 388 K HA 0.190 4.506 4.320 -0.006 0.000 0.200 388 K C 0.495 176.976 176.600 -0.199 0.000 1.030 388 K CA -0.476 55.739 56.287 -0.120 0.000 1.097 388 K CB 1.093 33.533 32.500 -0.100 0.000 0.862 388 K HN 0.209 nan 8.250 nan 0.000 0.534 389 I N 4.128 124.572 120.570 -0.210 0.000 2.517 389 I HA 0.062 4.229 4.170 -0.006 0.000 0.285 389 I C -2.080 173.769 176.117 -0.448 0.000 1.106 389 I CA -2.117 58.967 61.300 -0.359 0.000 1.402 389 I CB -0.253 37.599 38.000 -0.247 0.000 1.399 389 I HN -0.232 nan 8.210 nan 0.000 0.535 390 P HA -0.040 nan 4.420 nan 0.000 0.265 390 P C 1.032 178.104 177.300 -0.379 0.000 1.187 390 P CA 0.016 62.736 63.100 -0.634 0.000 0.766 390 P CB 0.596 31.711 31.700 -0.975 0.000 0.820 391 V N 0.542 120.371 119.914 -0.142 0.000 3.354 391 V HA 0.405 4.522 4.120 -0.006 0.000 0.258 391 V C 0.726 176.861 176.094 0.069 0.000 1.159 391 V CA 1.235 63.523 62.300 -0.020 0.000 1.125 391 V CB -0.543 31.269 31.823 -0.018 0.000 0.774 391 V HN 0.605 nan 8.190 nan 0.000 0.464 392 G N -1.812 107.046 108.800 0.097 0.000 2.682 392 G HA2 0.691 4.648 3.960 -0.006 0.000 0.290 392 G HA3 0.691 4.648 3.960 -0.006 0.000 0.290 392 G C -0.280 174.769 174.900 0.249 0.000 1.425 392 G CA -0.245 44.948 45.100 0.155 0.000 0.807 392 G HN 1.429 nan 8.290 nan 0.000 0.482 393 G N -0.405 108.500 108.800 0.176 0.000 2.674 393 G HA2 0.171 4.128 3.960 -0.006 0.000 0.686 393 G HA3 0.171 4.128 3.960 -0.006 0.000 0.686 393 G C -1.346 173.548 174.900 -0.011 0.000 1.195 393 G CA -0.780 44.352 45.100 0.054 0.000 0.776 393 G HN 0.862 nan 8.290 nan 0.000 0.654 394 N N 0.231 118.719 118.700 -0.354 0.000 2.372 394 N HA 0.684 5.421 4.740 -0.006 0.000 0.285 394 N C -1.186 174.050 175.510 -0.457 0.000 1.008 394 N CA -0.234 52.673 53.050 -0.238 0.000 0.880 394 N CB 1.504 39.910 38.487 -0.135 0.000 1.239 394 N HN 0.487 nan 8.380 nan 0.000 0.484 395 Y N -0.124 120.266 120.300 0.150 0.000 2.477 395 Y HA 0.328 4.875 4.550 -0.005 0.000 0.347 395 Y C 0.273 176.302 175.900 0.215 0.000 0.981 395 Y CA -1.074 57.131 58.100 0.175 0.000 1.033 395 Y CB 1.784 40.395 38.460 0.251 0.000 1.245 395 Y HN 0.249 nan 8.280 nan 0.000 0.455 396 K N 1.615 122.190 120.400 0.292 0.000 2.205 396 K HA 0.437 4.754 4.320 -0.006 0.000 0.279 396 K C -2.051 174.725 176.600 0.293 0.000 1.027 396 K CA -0.290 56.165 56.287 0.280 0.000 0.932 396 K CB 0.331 32.930 32.500 0.164 0.000 1.032 396 K HN 0.509 nan 8.250 nan 0.000 0.466 397 Y N 2.112 122.562 120.300 0.250 0.000 2.409 397 Y HA 0.552 5.099 4.550 -0.006 0.000 0.343 397 Y C -0.606 175.491 175.900 0.328 0.000 0.973 397 Y CA -0.953 57.313 58.100 0.278 0.000 1.064 397 Y CB 2.028 40.642 38.460 0.255 0.000 1.207 397 Y HN 0.184 nan 8.280 nan 0.000 0.452 398 V N 2.211 122.375 119.914 0.416 0.000 2.709 398 V HA 0.957 5.074 4.120 -0.006 0.000 0.308 398 V C -0.035 176.293 176.094 0.389 0.000 1.062 398 V CA -0.340 62.171 62.300 0.352 0.000 0.901 398 V CB 1.607 33.566 31.823 0.226 0.000 1.003 398 V HN 0.983 nan 8.190 nan 0.000 0.425 399 G N 2.118 111.172 108.800 0.424 0.000 2.578 399 G HA2 0.661 4.618 3.960 -0.006 0.000 0.302 399 G HA3 0.661 4.618 3.960 -0.006 0.000 0.302 399 G C -0.822 174.390 174.900 0.519 0.000 1.243 399 G CA 0.454 45.850 45.100 0.493 0.000 0.843 399 G HN 0.756 nan 8.290 nan 0.000 0.486 400 T N -1.341 113.598 114.554 0.642 0.000 2.604 400 T HA 0.788 5.135 4.350 -0.006 0.000 0.267 400 T C -1.760 173.403 174.700 0.773 0.000 0.923 400 T CA 0.125 62.654 62.100 0.715 0.000 1.077 400 T CB 1.264 70.555 68.868 0.706 0.000 1.392 400 T HN 1.428 nan 8.240 nan 0.000 0.531 401 W N 0.354 121.887 121.300 0.388 0.000 2.982 401 W HA 0.659 5.315 4.660 -0.006 0.000 0.344 401 W C -2.335 174.318 176.519 0.224 0.000 1.215 401 W CA -0.911 56.553 57.345 0.198 0.000 1.182 401 W CB 0.018 29.599 29.460 0.202 0.000 1.437 401 W HN 0.517 nan 8.180 nan 0.000 0.570 402 D N 1.057 121.515 120.400 0.096 0.000 2.780 402 D HA 0.678 5.315 4.640 -0.006 0.000 0.242 402 D C -1.013 175.169 176.300 -0.196 0.000 1.135 402 D CA -0.048 53.860 54.000 -0.154 0.000 0.859 402 D CB 2.430 43.246 40.800 0.026 0.000 1.530 402 D HN 0.702 nan 8.370 nan 0.000 0.493 403 A N 1.462 124.077 122.820 -0.342 0.000 2.612 403 A HA 0.666 4.982 4.320 -0.006 0.000 0.293 403 A C -2.064 175.493 177.584 -0.045 0.000 1.075 403 A CA -0.618 51.333 52.037 -0.144 0.000 0.680 403 A CB 1.696 20.648 19.000 -0.082 0.000 1.279 403 A HN 0.377 nan 8.150 nan 0.000 0.411 404 L N 1.365 122.680 121.223 0.153 0.000 2.409 404 L HA 0.773 5.110 4.340 -0.006 0.000 0.272 404 L C -1.427 175.718 176.870 0.459 0.000 0.980 404 L CA -0.384 54.619 54.840 0.271 0.000 0.826 404 L CB 2.047 44.247 42.059 0.236 0.000 1.268 404 L HN 0.540 nan 8.230 nan 0.000 0.407 405 V N 3.487 123.746 119.914 0.574 0.000 2.495 405 V HA 0.702 4.819 4.120 -0.006 0.000 0.298 405 V C -0.319 176.046 176.094 0.451 0.000 1.031 405 V CA -0.410 62.229 62.300 0.565 0.000 0.871 405 V CB 1.859 34.152 31.823 0.784 0.000 0.988 405 V HN 0.848 nan 8.190 nan 0.000 0.432 406 S N 4.171 120.061 115.700 0.316 0.000 2.647 406 S HA 0.581 5.048 4.470 -0.006 0.000 0.300 406 S C -0.444 174.250 174.600 0.157 0.000 1.129 406 S CA -0.758 57.591 58.200 0.247 0.000 1.029 406 S CB 1.198 64.561 63.200 0.271 0.000 1.007 406 S HN 0.745 nan 8.310 nan 0.000 0.484 407 K N 2.156 122.631 120.400 0.124 0.000 3.050 407 K HA 0.441 4.758 4.320 -0.006 0.000 0.185 407 K C 0.758 177.370 176.600 0.019 0.000 1.147 407 K CA 0.299 56.605 56.287 0.033 0.000 0.916 407 K CB -0.220 32.251 32.500 -0.049 0.000 1.119 407 K HN 0.933 nan 8.250 nan 0.000 0.605 408 G N 0.649 109.482 108.800 0.055 0.000 3.909 408 G HA2 -0.311 3.646 3.960 -0.006 0.000 0.218 408 G HA3 -0.311 3.646 3.960 -0.006 0.000 0.218 408 G C 0.251 175.236 174.900 0.141 0.000 1.404 408 G CA 0.497 45.638 45.100 0.068 0.000 0.905 408 G HN 0.527 nan 8.290 nan 0.000 0.589 409 T N 0.966 115.641 114.554 0.202 0.000 2.948 409 T HA 0.625 4.971 4.350 -0.006 0.000 0.285 409 T C -0.592 174.257 174.700 0.248 0.000 1.019 409 T CA -0.275 61.985 62.100 0.267 0.000 1.013 409 T CB 1.060 70.210 68.868 0.471 0.000 1.117 409 T HN 0.320 nan 8.240 nan 0.000 0.533 410 N N 1.356 120.195 118.700 0.232 0.000 2.430 410 N HA 0.426 5.163 4.740 -0.006 0.000 0.292 410 N C -1.600 174.105 175.510 0.326 0.000 1.051 410 N CA -0.437 52.766 53.050 0.256 0.000 0.917 410 N CB 1.083 39.671 38.487 0.168 0.000 1.164 410 N HN 0.640 nan 8.380 nan 0.000 0.484 411 W N 2.780 124.203 121.300 0.206 0.000 2.666 411 W HA 0.666 5.323 4.660 -0.006 0.000 0.334 411 W C -1.347 175.272 176.519 0.166 0.000 1.051 411 W CA -0.581 56.901 57.345 0.228 0.000 1.224 411 W CB 1.065 30.750 29.460 0.374 0.000 1.405 411 W HN 0.108 nan 8.180 nan 0.000 0.513 412 V N 4.892 124.345 119.914 -0.768 0.000 2.709 412 V HA 0.805 4.922 4.120 -0.006 0.000 0.308 412 V C -0.750 174.533 176.094 -1.352 0.000 1.062 412 V CA -0.860 60.988 62.300 -0.753 0.000 0.901 412 V CB 1.824 33.391 31.823 -0.428 0.000 1.003 412 V HN 0.712 nan 8.190 nan 0.000 0.425 413 A N 4.481 126.599 122.820 -1.169 0.000 2.304 413 A HA 0.822 5.139 4.320 -0.006 0.000 0.314 413 A C -0.506 176.359 177.584 -1.198 0.000 1.187 413 A CA -0.537 50.577 52.037 -1.538 0.000 0.810 413 A CB 0.753 18.715 19.000 -1.730 0.000 1.183 413 A HN 0.789 nan 8.150 nan 0.000 0.487 414 E N 1.882 121.255 120.200 -1.379 0.000 2.165 414 E HA 0.491 4.837 4.350 -0.006 0.000 0.266 414 E C -0.148 176.241 176.600 -0.352 0.000 0.889 414 E CA -0.776 55.247 56.400 -0.627 0.000 0.756 414 E CB 2.041 31.509 29.700 -0.386 0.000 1.131 414 E HN 0.855 nan 8.360 nan 0.000 0.411 415 A N 3.783 126.559 122.820 -0.074 0.000 2.584 415 A HA 0.078 4.395 4.320 -0.006 0.000 0.239 415 A C -0.068 177.676 177.584 0.266 0.000 1.043 415 A CA 0.563 52.720 52.037 0.200 0.000 0.756 415 A CB -0.181 18.965 19.000 0.244 0.000 0.963 415 A HN 0.688 nan 8.150 nan 0.000 0.511 416 D N 0.165 120.790 120.400 0.376 0.000 2.664 416 D HA 0.277 4.914 4.640 -0.006 0.000 0.292 416 D C -0.050 176.283 176.300 0.055 0.000 1.214 416 D CA -0.695 53.462 54.000 0.261 0.000 0.932 416 D CB 0.510 41.440 40.800 0.217 0.000 1.420 416 D HN 0.146 nan 8.370 nan 0.000 0.471 417 N N -1.015 117.517 118.700 -0.280 0.000 2.203 417 N HA 0.065 4.802 4.740 -0.006 0.000 0.207 417 N C -0.675 174.662 175.510 -0.288 0.000 1.130 417 N CA -0.192 52.438 53.050 -0.700 0.000 0.861 417 N CB -0.185 37.753 38.487 -0.916 0.000 1.005 417 N HN 0.384 nan 8.380 nan 0.000 0.507 418 N N 1.305 119.937 118.700 -0.114 0.000 2.482 418 N HA 0.104 4.841 4.740 -0.006 0.000 0.242 418 N C 0.714 176.202 175.510 -0.036 0.000 1.100 418 N CA -0.044 52.967 53.050 -0.066 0.000 0.946 418 N CB 0.260 38.722 38.487 -0.041 0.000 1.227 418 N HN 0.094 nan 8.380 nan 0.000 0.508 419 R N 1.715 122.190 120.500 -0.041 0.000 2.237 419 R HA -0.054 4.282 4.340 -0.006 0.000 0.219 419 R C 0.408 176.671 176.300 -0.061 0.000 1.080 419 R CA 0.836 56.923 56.100 -0.020 0.000 0.995 419 R CB 0.289 30.586 30.300 -0.004 0.000 0.875 419 R HN 0.457 nan 8.270 nan 0.000 0.462 420 E N 0.026 120.184 120.200 -0.070 0.000 2.102 420 E HA -0.002 4.345 4.350 -0.006 0.000 0.190 420 E C 1.358 177.882 176.600 -0.126 0.000 0.971 420 E CA 0.966 57.310 56.400 -0.093 0.000 0.821 420 E CB 0.284 29.944 29.700 -0.067 0.000 0.777 420 E HN 0.064 nan 8.360 nan 0.000 0.460 421 S N -0.979 114.660 115.700 -0.102 0.000 2.817 421 S HA 0.333 4.800 4.470 -0.006 0.000 0.262 421 S C 0.651 175.187 174.600 -0.106 0.000 1.051 421 S CA 0.183 58.319 58.200 -0.107 0.000 1.185 421 S CB 0.131 63.284 63.200 -0.078 0.000 1.152 421 S HN 0.236 nan 8.310 nan 0.000 0.653 422 G N 0.279 109.036 108.800 -0.073 0.000 2.504 422 G HA2 0.367 4.323 3.960 -0.006 0.000 0.257 422 G HA3 0.367 4.323 3.960 -0.006 0.000 0.257 422 G C -0.788 174.094 174.900 -0.029 0.000 1.451 422 G CA -0.506 44.556 45.100 -0.062 0.000 1.059 422 G HN 0.413 nan 8.290 nan 0.000 0.550 423 Y N 1.123 121.557 120.300 0.222 0.000 2.603 423 Y HA 0.260 4.807 4.550 -0.006 0.000 0.341 423 Y C 1.209 177.456 175.900 0.579 0.000 1.272 423 Y CA -0.014 58.338 58.100 0.421 0.000 1.891 423 Y CB -0.475 38.101 38.460 0.193 0.000 1.910 423 Y HN 0.099 nan 8.280 nan 0.000 0.432 424 R N 0.976 121.789 120.500 0.521 0.000 2.490 424 R HA 0.338 4.675 4.340 -0.006 0.000 0.280 424 R C 0.175 176.694 176.300 0.365 0.000 1.077 424 R CA -0.277 56.046 56.100 0.372 0.000 1.065 424 R CB 0.602 30.951 30.300 0.083 0.000 1.003 424 R HN 0.449 nan 8.270 nan 0.000 0.470 425 S N 1.530 117.392 115.700 0.271 0.000 2.473 425 S HA 0.454 4.921 4.470 -0.006 0.000 0.307 425 S C -0.659 173.954 174.600 0.021 0.000 1.094 425 S CA -1.003 57.205 58.200 0.013 0.000 1.070 425 S CB 1.786 65.082 63.200 0.161 0.000 1.019 425 S HN 0.593 nan 8.310 nan 0.000 0.480 426 E N 1.550 121.538 120.200 -0.352 0.000 2.275 426 E HA 0.555 4.901 4.350 -0.006 0.000 0.270 426 E C -1.697 174.564 176.600 -0.565 0.000 0.882 426 E CA -0.514 55.781 56.400 -0.174 0.000 0.758 426 E CB 1.840 31.542 29.700 0.004 0.000 1.195 426 E HN 0.653 nan 8.360 nan 0.000 0.419 427 F N 0.956 120.941 119.950 0.059 0.000 2.578 427 F HA 0.345 4.869 4.527 -0.005 0.000 0.311 427 F C -0.183 175.651 175.800 0.057 0.000 1.094 427 F CA -0.980 57.012 58.000 -0.014 0.000 0.923 427 F CB 1.911 40.848 39.000 -0.105 0.000 1.230 427 F HN 0.182 nan 8.300 nan 0.000 0.450 428 D N 2.716 123.203 120.400 0.146 0.000 2.344 428 D HA 0.433 5.070 4.640 -0.006 0.000 0.239 428 D C -0.984 175.336 176.300 0.034 0.000 1.064 428 D CA -0.129 53.937 54.000 0.109 0.000 0.829 428 D CB 2.695 43.517 40.800 0.037 0.000 1.129 428 D HN 0.129 nan 8.370 nan 0.000 0.506 429 V N 3.242 123.181 119.914 0.042 0.000 2.417 429 V HA 0.232 4.349 4.120 -0.006 0.000 0.291 429 V C 0.237 176.216 176.094 -0.192 0.000 1.024 429 V CA -0.832 61.362 62.300 -0.177 0.000 0.861 429 V CB 1.712 33.334 31.823 -0.335 0.000 0.985 429 V HN 0.402 nan 8.190 nan 0.000 0.436 430 N N 3.667 122.233 118.700 -0.223 0.000 2.558 430 N HA 0.336 5.073 4.740 -0.006 0.000 0.242 430 N C 0.257 175.693 175.510 -0.122 0.000 0.979 430 N CA -0.467 52.514 53.050 -0.116 0.000 0.931 430 N CB 0.839 39.291 38.487 -0.058 0.000 1.122 430 N HN 0.448 nan 8.380 nan 0.000 0.508 431 F N 1.270 121.264 119.950 0.073 0.000 2.407 431 F HA 0.154 4.678 4.527 -0.005 0.000 0.299 431 F C 2.279 178.089 175.800 0.016 0.000 1.097 431 F CA 0.882 58.900 58.000 0.029 0.000 1.422 431 F CB -0.163 38.858 39.000 0.036 0.000 1.067 431 F HN 0.574 nan 8.300 nan 0.000 0.539 432 G N -0.409 108.495 108.800 0.175 0.000 2.404 432 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.215 432 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.215 432 G C 1.174 176.111 174.900 0.062 0.000 1.174 432 G CA 0.975 46.135 45.100 0.099 0.000 0.780 432 G HN 0.208 nan 8.290 nan 0.000 0.537 433 D N 0.413 120.836 120.400 0.039 0.000 2.340 433 D HA 0.095 4.732 4.640 -0.006 0.000 0.220 433 D C 0.573 176.886 176.300 0.022 0.000 1.039 433 D CA 0.110 54.123 54.000 0.021 0.000 0.866 433 D CB 0.197 40.999 40.800 0.002 0.000 0.913 433 D HN 0.042 nan 8.370 nan 0.000 0.523 434 K N 0.740 121.161 120.400 0.034 0.000 3.150 434 K HA -0.148 4.168 4.320 -0.006 0.000 0.267 434 K C -0.360 176.245 176.600 0.009 0.000 1.028 434 K CA 0.632 56.945 56.287 0.043 0.000 0.753 434 K CB -1.182 31.356 32.500 0.064 0.000 1.288 434 K HN 0.192 nan 8.250 nan 0.000 0.473 435 K N 0.118 120.491 120.400 -0.046 0.000 2.371 435 K HA 0.571 4.888 4.320 -0.006 0.000 0.251 435 K C -0.167 176.350 176.600 -0.139 0.000 0.934 435 K CA -0.877 55.370 56.287 -0.066 0.000 0.798 435 K CB 2.563 35.031 32.500 -0.054 0.000 1.204 435 K HN -0.066 nan 8.250 nan 0.000 0.427 436 V N 1.010 120.826 119.914 -0.163 0.000 2.487 436 V HA 0.388 4.505 4.120 -0.006 0.000 0.298 436 V C -0.345 175.656 176.094 -0.156 0.000 1.028 436 V CA -0.725 61.423 62.300 -0.253 0.000 0.860 436 V CB 1.866 33.349 31.823 -0.565 0.000 0.991 436 V HN 0.778 nan 8.190 nan 0.000 0.427 437 S N 3.371 119.010 115.700 -0.101 0.000 2.519 437 S HA 0.863 5.330 4.470 -0.006 0.000 0.309 437 S C -0.165 174.373 174.600 -0.104 0.000 1.100 437 S CA -0.011 58.132 58.200 -0.094 0.000 1.059 437 S CB 1.300 64.449 63.200 -0.086 0.000 1.008 437 S HN 1.144 nan 8.310 nan 0.000 0.478 438 G N 3.094 111.759 108.800 -0.224 0.000 2.563 438 G HA2 0.660 4.617 3.960 -0.006 0.000 0.302 438 G HA3 0.660 4.617 3.960 -0.006 0.000 0.302 438 G C -1.788 172.745 174.900 -0.612 0.000 1.301 438 G CA -0.809 43.928 45.100 -0.605 0.000 0.965 438 G HN 0.655 nan 8.290 nan 0.000 0.480 439 K N 0.911 120.850 120.400 -0.768 0.000 2.443 439 K HA 0.482 4.799 4.320 -0.006 0.000 0.252 439 K C -1.098 175.057 176.600 -0.741 0.000 0.933 439 K CA -0.584 55.311 56.287 -0.654 0.000 0.792 439 K CB 2.757 34.958 32.500 -0.499 0.000 1.185 439 K HN 0.252 nan 8.250 nan 0.000 0.425 440 L N 4.062 124.809 121.223 -0.795 0.000 2.305 440 L HA 0.514 4.851 4.340 -0.006 0.000 0.284 440 L C -0.848 175.678 176.870 -0.573 0.000 1.013 440 L CA -0.785 53.508 54.840 -0.911 0.000 0.819 440 L CB 0.550 41.738 42.059 -1.451 0.000 1.227 440 L HN 0.454 nan 8.230 nan 0.000 0.417 441 F N 0.725 120.646 119.950 -0.049 0.000 2.425 441 F HA 0.315 4.838 4.527 -0.006 0.000 0.331 441 F C 0.658 176.792 175.800 0.556 0.000 1.085 441 F CA -0.468 57.643 58.000 0.184 0.000 1.028 441 F CB 1.271 40.326 39.000 0.093 0.000 1.177 441 F HN 0.405 nan 8.300 nan 0.000 0.487 442 D N 1.671 122.407 120.400 0.561 0.000 2.329 442 D HA 0.104 4.741 4.640 -0.006 0.000 0.246 442 D C -0.613 175.732 176.300 0.076 0.000 1.111 442 D CA -0.541 53.765 54.000 0.510 0.000 0.941 442 D CB 0.861 41.955 40.800 0.490 0.000 1.169 442 D HN 0.511 nan 8.370 nan 0.000 0.441 443 K N 0.810 120.921 120.400 -0.482 0.000 2.412 443 K HA 0.352 4.669 4.320 -0.006 0.000 0.281 443 K C 0.918 177.431 176.600 -0.145 0.000 1.027 443 K CA 0.107 56.089 56.287 -0.507 0.000 0.989 443 K CB 0.373 32.392 32.500 -0.801 0.000 0.935 443 K HN 0.512 nan 8.250 nan 0.000 0.475 444 G N 2.120 110.866 108.800 -0.089 0.000 2.212 444 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.266 444 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.266 444 G C 0.487 175.405 174.900 0.030 0.000 0.978 444 G CA 0.019 45.104 45.100 -0.024 0.000 0.632 444 G HN 1.072 nan 8.290 nan 0.000 0.537 445 G N -0.605 108.244 108.800 0.083 0.000 2.398 445 G HA2 0.482 4.439 3.960 -0.006 0.000 0.246 445 G HA3 0.482 4.439 3.960 -0.006 0.000 0.246 445 G C 0.830 175.834 174.900 0.173 0.000 1.289 445 G CA 0.297 45.495 45.100 0.164 0.000 0.869 445 G HN 0.539 nan 8.290 nan 0.000 0.543 446 I N 1.938 122.598 120.570 0.150 0.000 2.927 446 I HA 0.114 4.281 4.170 -0.006 0.000 0.268 446 I C 1.171 177.434 176.117 0.243 0.000 1.153 446 I CA 0.631 62.010 61.300 0.132 0.000 1.459 446 I CB 0.537 38.576 38.000 0.065 0.000 1.149 446 I HN 0.366 nan 8.210 nan 0.000 0.443 447 V N -0.140 119.886 119.914 0.185 0.000 2.612 447 V HA 0.638 4.755 4.120 -0.006 0.000 0.301 447 V C -2.536 173.520 176.094 -0.063 0.000 1.046 447 V CA -1.928 60.437 62.300 0.108 0.000 0.946 447 V CB 0.697 32.522 31.823 0.004 0.000 1.003 447 V HN 0.023 nan 8.190 nan 0.000 0.459 448 P HA 0.148 nan 4.420 nan 0.000 0.272 448 P C 0.848 177.851 177.300 -0.494 0.000 1.230 448 P CA 0.209 62.729 63.100 -0.967 0.000 0.788 448 P CB 1.414 32.392 31.700 -1.204 0.000 0.949 449 V N -2.024 117.594 119.914 -0.493 0.000 2.992 449 V HA 0.257 4.373 4.120 -0.006 0.000 0.250 449 V C 0.369 176.037 176.094 -0.711 0.000 1.090 449 V CA 0.843 62.759 62.300 -0.640 0.000 1.101 449 V CB -0.955 30.154 31.823 -1.190 0.000 0.743 449 V HN 0.176 nan 8.190 nan 0.000 0.468 450 F N 0.319 120.053 119.950 -0.361 0.000 2.520 450 F HA 0.840 5.363 4.527 -0.005 0.000 0.322 450 F C -0.205 175.344 175.800 -0.418 0.000 1.103 450 F CA -1.015 56.799 58.000 -0.310 0.000 0.926 450 F CB 2.105 40.945 39.000 -0.267 0.000 1.154 450 F HN -0.087 nan 8.300 nan 0.000 0.453 451 M N 4.260 123.781 119.600 -0.130 0.000 2.243 451 M HA 0.511 4.988 4.480 -0.006 0.000 0.324 451 M C -0.982 175.188 176.300 -0.217 0.000 1.031 451 M CA 0.053 55.221 55.300 -0.221 0.000 0.949 451 M CB 1.572 34.065 32.600 -0.180 0.000 1.615 451 M HN 0.327 nan 8.290 nan 0.000 0.430 452 I N 3.131 123.542 120.570 -0.265 0.000 2.377 452 I HA 0.406 4.573 4.170 -0.006 0.000 0.293 452 I C -0.214 175.815 176.117 -0.147 0.000 0.987 452 I CA -0.591 60.578 61.300 -0.219 0.000 1.185 452 I CB 1.293 39.165 38.000 -0.213 0.000 1.341 452 I HN 0.599 nan 8.210 nan 0.000 0.455 453 N N 5.234 123.871 118.700 -0.104 0.000 2.461 453 N HA 0.700 5.436 4.740 -0.006 0.000 0.284 453 N C -1.675 173.817 175.510 -0.031 0.000 1.049 453 N CA -0.155 52.851 53.050 -0.074 0.000 0.889 453 N CB 2.291 40.736 38.487 -0.071 0.000 1.365 453 N HN 0.763 nan 8.380 nan 0.000 0.499 454 A N 2.444 125.250 122.820 -0.023 0.000 2.556 454 A HA 0.536 4.853 4.320 -0.006 0.000 0.294 454 A C -1.404 176.203 177.584 0.038 0.000 1.091 454 A CA -0.744 51.323 52.037 0.050 0.000 0.704 454 A CB 1.424 20.537 19.000 0.188 0.000 1.300 454 A HN 0.547 nan 8.150 nan 0.000 0.406 455 D N 1.042 121.497 120.400 0.092 0.000 2.168 455 D HA 0.452 5.089 4.640 -0.006 0.000 0.246 455 D C -0.482 175.918 176.300 0.166 0.000 1.050 455 D CA 0.145 54.199 54.000 0.089 0.000 0.857 455 D CB 1.709 42.549 40.800 0.068 0.000 1.169 455 D HN 0.429 nan 8.370 nan 0.000 0.453 456 I N 2.005 122.671 120.570 0.160 0.000 2.371 456 I HA 0.162 4.329 4.170 -0.006 0.000 0.290 456 I C 0.375 176.600 176.117 0.180 0.000 1.028 456 I CA -0.048 61.402 61.300 0.251 0.000 1.345 456 I CB 0.540 38.688 38.000 0.247 0.000 1.407 456 I HN -0.032 nan 8.210 nan 0.000 0.501 457 K N 4.846 125.356 120.400 0.184 0.000 2.541 457 K HA 0.525 4.841 4.320 -0.006 0.000 0.250 457 K C 0.299 176.965 176.600 0.111 0.000 0.950 457 K CA -0.479 55.877 56.287 0.115 0.000 0.805 457 K CB 2.098 34.646 32.500 0.079 0.000 1.166 457 K HN 0.828 nan 8.250 nan 0.000 0.430 458 G N 3.419 112.271 108.800 0.086 0.000 2.611 458 G HA2 -0.405 3.551 3.960 -0.006 0.000 0.301 458 G HA3 -0.405 3.551 3.960 -0.006 0.000 0.301 458 G C 0.201 175.167 174.900 0.109 0.000 1.233 458 G CA 0.770 45.912 45.100 0.070 0.000 0.993 458 G HN 0.809 nan 8.290 nan 0.000 0.553 459 N N 1.879 120.644 118.700 0.109 0.000 2.279 459 N HA 0.492 5.228 4.740 -0.006 0.000 0.226 459 N C 0.527 176.182 175.510 0.242 0.000 1.126 459 N CA 1.153 54.305 53.050 0.169 0.000 0.846 459 N CB 0.507 39.050 38.487 0.093 0.000 1.050 459 N HN 1.203 nan 8.380 nan 0.000 0.502 460 G N -0.629 108.297 108.800 0.210 0.000 2.866 460 G HA2 0.693 4.650 3.960 -0.006 0.000 0.289 460 G HA3 0.693 4.650 3.960 -0.006 0.000 0.289 460 G C -1.619 173.387 174.900 0.178 0.000 1.396 460 G CA -1.043 44.086 45.100 0.047 0.000 0.848 460 G HN 0.212 nan 8.290 nan 0.000 0.515 461 F N -1.297 118.610 119.950 -0.072 0.000 2.613 461 F HA 0.858 5.381 4.527 -0.006 0.000 0.310 461 F C -0.362 175.413 175.800 -0.041 0.000 1.085 461 F CA -0.959 57.021 58.000 -0.034 0.000 0.945 461 F CB 2.082 41.038 39.000 -0.073 0.000 1.298 461 F HN 0.704 nan 8.300 nan 0.000 0.455 462 T N -0.830 113.817 114.554 0.155 0.000 2.933 462 T HA 0.903 5.250 4.350 -0.006 0.000 0.305 462 T C -0.590 174.180 174.700 0.117 0.000 1.092 462 T CA -0.044 62.099 62.100 0.072 0.000 1.008 462 T CB 1.455 70.330 68.868 0.012 0.000 1.102 462 T HN 1.784 nan 8.240 nan 0.000 0.469 463 G N 1.377 110.228 108.800 0.086 0.000 2.619 463 G HA2 0.691 4.647 3.960 -0.006 0.000 0.146 463 G HA3 0.691 4.647 3.960 -0.006 0.000 0.146 463 G C -0.704 174.190 174.900 -0.010 0.000 1.192 463 G CA -0.020 45.107 45.100 0.044 0.000 1.063 463 G HN 1.523 nan 8.290 nan 0.000 0.538 464 T N -2.254 112.269 114.554 -0.051 0.000 2.903 464 T HA 0.814 5.160 4.350 -0.006 0.000 0.299 464 T C -0.601 173.970 174.700 -0.216 0.000 1.093 464 T CA 0.107 62.134 62.100 -0.121 0.000 1.002 464 T CB 1.892 70.704 68.868 -0.093 0.000 1.127 464 T HN 1.881 nan 8.240 nan 0.000 0.488 465 A N 2.322 124.931 122.820 -0.352 0.000 2.331 465 A HA 0.792 5.109 4.320 -0.006 0.000 0.320 465 A C -0.509 176.956 177.584 -0.198 0.000 1.138 465 A CA -0.873 50.866 52.037 -0.497 0.000 0.790 465 A CB 0.756 18.936 19.000 -1.368 0.000 1.206 465 A HN 0.805 nan 8.150 nan 0.000 0.470 466 N N 0.845 119.521 118.700 -0.041 0.000 2.249 466 N HA 0.495 5.232 4.740 -0.006 0.000 0.296 466 N C -0.329 175.245 175.510 0.107 0.000 1.051 466 N CA -0.201 52.882 53.050 0.054 0.000 0.815 466 N CB 2.398 40.870 38.487 -0.026 0.000 1.487 466 N HN 0.814 nan 8.380 nan 0.000 0.475 467 T N -1.722 112.898 114.554 0.110 0.000 2.816 467 T HA 0.289 4.636 4.350 -0.006 0.000 0.282 467 T C 1.108 175.778 174.700 -0.050 0.000 0.993 467 T CA -0.515 61.567 62.100 -0.029 0.000 0.994 467 T CB 0.606 69.472 68.868 -0.004 0.000 1.025 467 T HN 0.516 nan 8.240 nan 0.000 0.529 468 T N -0.140 114.369 114.554 -0.075 0.000 2.663 468 T HA 0.054 4.401 4.350 -0.006 0.000 0.325 468 T C 0.872 175.531 174.700 -0.068 0.000 1.059 468 T CA -0.110 61.948 62.100 -0.071 0.000 1.039 468 T CB -0.148 68.678 68.868 -0.069 0.000 0.996 468 T HN 0.619 nan 8.240 nan 0.000 0.539 469 D N 1.043 121.405 120.400 -0.064 0.000 2.127 469 D HA -0.129 4.507 4.640 -0.006 0.000 0.190 469 D C 2.080 178.331 176.300 -0.082 0.000 1.000 469 D CA 2.456 56.417 54.000 -0.065 0.000 0.839 469 D CB -0.748 40.019 40.800 -0.056 0.000 0.955 469 D HN 0.898 nan 8.370 nan 0.000 0.446 470 T N -2.536 111.970 114.554 -0.081 0.000 3.145 470 T HA 0.476 4.823 4.350 -0.006 0.000 0.255 470 T C 1.101 175.726 174.700 -0.126 0.000 1.039 470 T CA 0.359 62.400 62.100 -0.098 0.000 0.928 470 T CB 0.601 69.424 68.868 -0.075 0.000 1.029 470 T HN 0.336 nan 8.240 nan 0.000 0.554 471 G N 2.242 110.969 108.800 -0.122 0.000 2.575 471 G HA2 -0.065 3.892 3.960 -0.006 0.000 0.267 471 G HA3 -0.065 3.892 3.960 -0.006 0.000 0.267 471 G C -0.436 174.414 174.900 -0.084 0.000 1.264 471 G CA 0.013 45.020 45.100 -0.155 0.000 0.935 471 G HN 1.193 nan 8.290 nan 0.000 0.568 472 F N -1.506 118.309 119.950 -0.225 0.000 2.576 472 F HA 0.868 5.392 4.527 -0.005 0.000 0.313 472 F C 0.191 175.884 175.800 -0.179 0.000 1.078 472 F CA -0.918 56.953 58.000 -0.215 0.000 0.921 472 F CB 1.318 40.125 39.000 -0.321 0.000 1.232 472 F HN 1.302 nan 8.300 nan 0.000 0.459 473 A N 3.263 126.120 122.820 0.062 0.000 2.425 473 A HA 0.399 4.715 4.320 -0.006 0.000 0.249 473 A C 0.544 178.230 177.584 0.171 0.000 1.084 473 A CA -0.607 51.461 52.037 0.050 0.000 0.781 473 A CB 0.185 19.248 19.000 0.104 0.000 1.019 473 A HN 1.045 nan 8.150 nan 0.000 0.490 474 L N 1.273 122.591 121.223 0.158 0.000 2.786 474 L HA -0.048 4.289 4.340 -0.006 0.000 0.250 474 L C 0.359 177.575 176.870 0.577 0.000 1.151 474 L CA 0.178 55.230 54.840 0.353 0.000 0.910 474 L CB -0.997 41.244 42.059 0.303 0.000 1.082 474 L HN 0.827 nan 8.230 nan 0.000 0.433 475 D N 1.539 122.224 120.400 0.476 0.000 5.634 475 D HA -0.200 4.437 4.640 -0.006 0.000 0.182 475 D C 0.548 177.046 176.300 0.330 0.000 1.159 475 D CA 0.591 54.839 54.000 0.414 0.000 0.915 475 D CB 0.142 41.256 40.800 0.525 0.000 1.209 475 D HN 0.470 nan 8.370 nan 0.000 0.675 476 S N 2.574 118.394 115.700 0.200 0.000 2.817 476 S HA 0.242 4.709 4.470 -0.006 0.000 0.333 476 S C 1.595 176.313 174.600 0.198 0.000 1.227 476 S CA 0.593 58.881 58.200 0.148 0.000 1.027 476 S CB 0.891 64.115 63.200 0.040 0.000 0.732 476 S HN 1.708 nan 8.310 nan 0.000 0.499 477 G N 1.075 109.969 108.800 0.156 0.000 2.141 477 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.242 477 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.242 477 G C 0.046 174.990 174.900 0.074 0.000 0.982 477 G CA 0.207 45.372 45.100 0.108 0.000 0.662 477 G HN 1.635 nan 8.290 nan 0.000 0.527 478 S N -0.461 115.292 115.700 0.089 0.000 2.526 478 S HA 0.669 5.136 4.470 -0.006 0.000 0.293 478 S C 0.930 175.582 174.600 0.086 0.000 1.092 478 S CA 0.660 58.901 58.200 0.069 0.000 0.980 478 S CB 1.567 64.793 63.200 0.043 0.000 1.048 478 S HN 1.402 nan 8.310 nan 0.000 0.483 479 S N 3.705 119.441 115.700 0.060 0.000 2.677 479 S HA 0.315 4.782 4.470 -0.006 0.000 0.246 479 S C 0.348 174.979 174.600 0.051 0.000 1.005 479 S CA -0.282 57.948 58.200 0.050 0.000 1.062 479 S CB -0.088 63.133 63.200 0.035 0.000 0.778 479 S HN 0.685 nan 8.310 nan 0.000 0.461 480 Q N -0.464 119.383 119.800 0.078 0.000 1.892 480 Q HA 0.180 4.516 4.340 -0.006 0.000 0.200 480 Q C -0.508 175.557 176.000 0.109 0.000 0.726 480 Q CA 0.013 55.860 55.803 0.073 0.000 0.853 480 Q CB 0.034 28.814 28.738 0.068 0.000 1.211 480 Q HN 0.698 nan 8.270 nan 0.000 0.420 481 H N 0.639 119.716 119.070 0.011 0.000 2.544 481 H HA 0.507 5.060 4.556 -0.006 0.000 0.365 481 H C 0.482 175.808 175.328 -0.004 0.000 1.268 481 H CA 1.064 57.120 56.048 0.012 0.000 1.400 481 H CB 0.891 30.672 29.762 0.033 0.000 1.538 481 H HN 0.170 nan 8.280 nan 0.000 0.597 482 G N 0.969 109.528 108.800 -0.400 0.000 2.580 482 G HA2 0.179 4.136 3.960 -0.006 0.000 0.278 482 G HA3 0.179 4.136 3.960 -0.006 0.000 0.278 482 G C -0.649 174.136 174.900 -0.192 0.000 1.212 482 G CA -0.645 44.288 45.100 -0.279 0.000 0.939 482 G HN 0.723 nan 8.290 nan 0.000 0.513 483 N N -0.604 117.965 118.700 -0.218 0.000 2.269 483 N HA 0.517 5.254 4.740 -0.006 0.000 0.304 483 N C -0.647 174.621 175.510 -0.403 0.000 1.072 483 N CA -0.368 52.515 53.050 -0.277 0.000 0.802 483 N CB 2.327 40.682 38.487 -0.219 0.000 1.348 483 N HN 0.632 nan 8.380 nan 0.000 0.484 484 A N 1.534 123.962 122.820 -0.653 0.000 2.305 484 A HA 0.647 4.963 4.320 -0.006 0.000 0.322 484 A C -0.425 176.689 177.584 -0.784 0.000 1.187 484 A CA -0.446 51.131 52.037 -0.767 0.000 0.825 484 A CB 0.770 19.279 19.000 -0.817 0.000 1.164 484 A HN 0.387 nan 8.150 nan 0.000 0.498 485 V N 2.554 122.032 119.914 -0.726 0.000 2.638 485 V HA 0.623 4.740 4.120 -0.006 0.000 0.306 485 V C -1.340 174.359 176.094 -0.658 0.000 1.052 485 V CA -0.261 61.740 62.300 -0.498 0.000 0.885 485 V CB 1.565 33.193 31.823 -0.325 0.000 0.999 485 V HN 0.779 nan 8.190 nan 0.000 0.424 486 F N 2.049 121.980 119.950 -0.032 0.000 2.565 486 F HA 0.664 5.188 4.527 -0.005 0.000 0.313 486 F C 0.213 175.998 175.800 -0.025 0.000 1.091 486 F CA -0.547 57.465 58.000 0.021 0.000 0.915 486 F CB 2.388 41.512 39.000 0.206 0.000 1.208 486 F HN 0.365 nan 8.300 nan 0.000 0.453 487 S N 1.858 117.611 115.700 0.088 0.000 2.552 487 S HA 0.403 4.870 4.470 -0.006 0.000 0.314 487 S C -0.853 173.725 174.600 -0.038 0.000 1.099 487 S CA -0.601 57.601 58.200 0.004 0.000 1.070 487 S CB 0.323 63.504 63.200 -0.032 0.000 0.998 487 S HN 0.699 nan 8.310 nan 0.000 0.474 488 D N 2.608 122.980 120.400 -0.047 0.000 2.689 488 D HA -0.131 4.506 4.640 -0.006 0.000 0.237 488 D C -0.064 176.173 176.300 -0.105 0.000 1.148 488 D CA 0.729 54.685 54.000 -0.074 0.000 0.656 488 D CB -1.030 39.736 40.800 -0.057 0.000 1.050 488 D HN 0.482 nan 8.370 nan 0.000 0.426 489 I N 0.307 120.793 120.570 -0.139 0.000 2.598 489 I HA -0.036 4.130 4.170 -0.006 0.000 0.284 489 I C 1.427 177.449 176.117 -0.158 0.000 1.140 489 I CA 0.038 61.239 61.300 -0.165 0.000 1.420 489 I CB 0.262 38.149 38.000 -0.188 0.000 1.387 489 I HN -0.002 nan 8.210 nan 0.000 0.553 490 K N 5.402 125.742 120.400 -0.100 0.000 2.451 490 K HA 0.230 4.547 4.320 -0.006 0.000 0.280 490 K C -0.987 175.582 176.600 -0.052 0.000 1.020 490 K CA -0.096 56.147 56.287 -0.074 0.000 1.008 490 K CB 0.559 33.025 32.500 -0.056 0.000 0.917 490 K HN 0.426 nan 8.250 nan 0.000 0.478 491 V N 5.270 125.171 119.914 -0.022 0.000 2.495 491 V HA 0.294 4.411 4.120 -0.006 0.000 0.298 491 V C -0.497 175.614 176.094 0.028 0.000 1.031 491 V CA -0.974 61.367 62.300 0.069 0.000 0.871 491 V CB 1.692 33.578 31.823 0.105 0.000 0.988 491 V HN 0.850 nan 8.190 nan 0.000 0.432 492 N N 2.946 121.631 118.700 -0.025 0.000 2.314 492 N HA 0.762 5.499 4.740 -0.006 0.000 0.294 492 N C -0.147 175.101 175.510 -0.437 0.000 1.029 492 N CA -0.180 52.752 53.050 -0.197 0.000 0.845 492 N CB 2.778 41.192 38.487 -0.122 0.000 1.321 492 N HN 0.889 nan 8.380 nan 0.000 0.481 493 G N -0.645 107.578 108.800 -0.961 0.000 2.708 493 G HA2 0.740 4.696 3.960 -0.006 0.000 0.289 493 G HA3 0.740 4.696 3.960 -0.006 0.000 0.289 493 G C -1.148 173.008 174.900 -1.240 0.000 1.416 493 G CA -0.715 43.551 45.100 -1.390 0.000 0.829 493 G HN 0.556 nan 8.290 nan 0.000 0.480 494 G N -1.496 106.749 108.800 -0.925 0.000 2.642 494 G HA2 0.647 4.603 3.960 -0.006 0.000 0.293 494 G HA3 0.647 4.603 3.960 -0.006 0.000 0.293 494 G C -1.727 172.518 174.900 -1.091 0.000 1.341 494 G CA -0.734 43.888 45.100 -0.798 0.000 0.916 494 G HN 0.385 nan 8.290 nan 0.000 0.474 495 F N -0.016 119.595 119.950 -0.566 0.000 2.421 495 F HA 0.653 5.176 4.527 -0.006 0.000 0.337 495 F C -0.555 174.926 175.800 -0.531 0.000 1.105 495 F CA -0.381 57.356 58.000 -0.438 0.000 1.049 495 F CB 1.942 40.898 39.000 -0.075 0.000 1.139 495 F HN 0.252 nan 8.300 nan 0.000 0.479 496 Y N 0.481 120.933 120.300 0.253 0.000 2.536 496 Y HA 0.729 5.276 4.550 -0.006 0.000 0.347 496 Y C 0.468 176.394 175.900 0.043 0.000 1.000 496 Y CA -1.568 56.618 58.100 0.144 0.000 1.051 496 Y CB 1.742 40.306 38.460 0.174 0.000 1.259 496 Y HN 0.879 nan 8.280 nan 0.000 0.468 497 G N 1.755 110.530 108.800 -0.041 0.000 2.707 497 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.686 497 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.686 497 G C -2.458 172.209 174.900 -0.388 0.000 1.315 497 G CA -0.902 43.799 45.100 -0.664 0.000 0.832 497 G HN 0.428 nan 8.290 nan 0.000 0.573 498 P HA -0.054 nan 4.420 nan 0.000 0.216 498 P C 1.589 178.802 177.300 -0.145 0.000 1.153 498 P CA 3.028 65.997 63.100 -0.219 0.000 0.858 498 P CB 0.024 31.628 31.700 -0.160 0.000 0.789 499 T N -5.859 108.613 114.554 -0.136 0.000 3.442 499 T HA 0.664 5.011 4.350 -0.006 0.000 0.295 499 T C 0.605 175.222 174.700 -0.138 0.000 1.007 499 T CA -0.065 61.949 62.100 -0.144 0.000 0.962 499 T CB -0.614 68.168 68.868 -0.142 0.000 1.187 499 T HN 0.153 nan 8.240 nan 0.000 0.490 500 A N -0.005 122.784 122.820 -0.053 0.000 2.872 500 A HA -0.085 4.232 4.320 -0.006 0.000 0.273 500 A C 1.683 179.424 177.584 0.262 0.000 1.442 500 A CA 0.908 53.004 52.037 0.098 0.000 0.801 500 A CB -2.180 16.767 19.000 -0.087 0.000 1.031 500 A HN 1.297 nan 8.150 nan 0.000 0.582 501 G N -1.284 107.615 108.800 0.165 0.000 2.956 501 G HA2 0.365 4.322 3.960 -0.006 0.000 0.207 501 G HA3 0.365 4.322 3.960 -0.006 0.000 0.207 501 G C 0.302 175.401 174.900 0.331 0.000 1.162 501 G CA 0.919 46.117 45.100 0.164 0.000 0.796 501 G HN 0.761 nan 8.290 nan 0.000 0.527 502 E N -0.949 119.538 120.200 0.478 0.000 2.356 502 E HA 0.542 4.889 4.350 -0.006 0.000 0.275 502 E C -1.298 175.579 176.600 0.461 0.000 0.904 502 E CA -0.922 55.789 56.400 0.518 0.000 0.757 502 E CB 2.518 32.501 29.700 0.471 0.000 1.232 502 E HN 0.122 nan 8.360 nan 0.000 0.442 503 L N -1.325 120.082 121.223 0.307 0.000 2.376 503 L HA 1.010 5.347 4.340 -0.006 0.000 0.258 503 L C -0.389 176.519 176.870 0.064 0.000 1.013 503 L CA -0.496 54.304 54.840 -0.067 0.000 0.822 503 L CB 1.978 43.715 42.059 -0.538 0.000 1.388 503 L HN 0.552 nan 8.230 nan 0.000 0.413 504 G N -1.254 107.554 108.800 0.013 0.000 2.677 504 G HA2 0.841 4.798 3.960 -0.006 0.000 0.291 504 G HA3 0.841 4.798 3.960 -0.006 0.000 0.291 504 G C -1.117 173.533 174.900 -0.417 0.000 1.435 504 G CA -0.246 44.823 45.100 -0.052 0.000 0.826 504 G HN 1.236 nan 8.290 nan 0.000 0.491 505 G N -1.124 106.991 108.800 -1.142 0.000 2.489 505 G HA2 0.748 4.704 3.960 -0.006 0.000 0.305 505 G HA3 0.748 4.704 3.960 -0.006 0.000 0.305 505 G C -1.420 172.870 174.900 -1.016 0.000 1.311 505 G CA 0.152 44.662 45.100 -0.984 0.000 0.813 505 G HN 1.268 nan 8.290 nan 0.000 0.480 506 Q N -1.532 118.054 119.800 -0.358 0.000 2.482 506 Q HA 0.786 5.123 4.340 -0.006 0.000 0.286 506 Q C -1.625 174.496 176.000 0.200 0.000 1.007 506 Q CA -1.156 54.582 55.803 -0.109 0.000 0.801 506 Q CB 2.446 31.128 28.738 -0.092 0.000 1.455 506 Q HN 1.375 nan 8.270 nan 0.000 0.398 507 F N -1.629 118.355 119.950 0.057 0.000 2.654 507 F HA 0.798 5.321 4.527 -0.006 0.000 0.308 507 F C -1.457 174.365 175.800 0.035 0.000 1.108 507 F CA -0.891 57.085 58.000 -0.040 0.000 0.957 507 F CB 1.457 40.394 39.000 -0.105 0.000 1.309 507 F HN 0.899 nan 8.300 nan 0.000 0.446 508 H N -1.155 118.034 119.070 0.198 0.000 2.996 508 H HA 0.768 5.321 4.556 -0.006 0.000 0.368 508 H C -2.097 173.383 175.328 0.253 0.000 1.185 508 H CA -1.084 55.069 56.048 0.175 0.000 1.160 508 H CB 1.942 31.806 29.762 0.170 0.000 1.820 508 H HN 1.015 nan 8.280 nan 0.000 0.547 509 H N 0.592 119.761 119.070 0.165 0.000 3.026 509 H HA 0.466 5.019 4.556 -0.006 0.000 0.352 509 H C -1.580 173.774 175.328 0.044 0.000 1.090 509 H CA -0.918 55.199 56.048 0.115 0.000 1.268 509 H CB 1.628 31.450 29.762 0.099 0.000 1.816 509 H HN 0.710 nan 8.280 nan 0.000 0.518 510 K N 2.877 123.008 120.400 -0.449 0.000 2.274 510 K HA 0.682 4.998 4.320 -0.006 0.000 0.262 510 K C -1.420 174.901 176.600 -0.465 0.000 0.961 510 K CA -0.361 55.735 56.287 -0.319 0.000 0.833 510 K CB 1.360 33.842 32.500 -0.030 0.000 1.102 510 K HN 0.511 nan 8.250 nan 0.000 0.436 511 S N 2.510 118.061 115.700 -0.249 0.000 2.567 511 S HA 0.284 4.751 4.470 -0.006 0.000 0.270 511 S C -0.608 173.970 174.600 -0.037 0.000 1.152 511 S CA -0.674 57.457 58.200 -0.115 0.000 0.835 511 S CB 0.861 64.056 63.200 -0.008 0.000 1.115 511 S HN 0.636 nan 8.310 nan 0.000 0.459 512 D N 1.785 122.176 120.400 -0.014 0.000 2.317 512 D HA 0.046 4.682 4.640 -0.006 0.000 0.211 512 D C 0.795 177.082 176.300 -0.022 0.000 0.966 512 D CA 0.783 54.778 54.000 -0.008 0.000 0.876 512 D CB -0.190 40.608 40.800 -0.003 0.000 0.927 512 D HN 0.498 nan 8.370 nan 0.000 0.519 513 N N 0.129 118.813 118.700 -0.027 0.000 2.461 513 N HA 0.246 4.983 4.740 -0.006 0.000 0.188 513 N C 0.459 175.900 175.510 -0.116 0.000 1.134 513 N CA 0.424 53.432 53.050 -0.071 0.000 0.878 513 N CB 0.826 39.271 38.487 -0.070 0.000 0.972 513 N HN 0.121 nan 8.380 nan 0.000 0.456 514 G N -1.581 107.194 108.800 -0.042 0.000 2.453 514 G HA2 0.120 4.077 3.960 -0.006 0.000 0.665 514 G HA3 0.120 4.077 3.960 -0.006 0.000 0.665 514 G C -1.150 173.871 174.900 0.202 0.000 1.411 514 G CA -0.893 44.213 45.100 0.010 0.000 0.889 514 G HN 0.018 nan 8.290 nan 0.000 0.651 515 S N -1.224 114.561 115.700 0.142 0.000 2.599 515 S HA 0.908 5.374 4.470 -0.006 0.000 0.287 515 S C -0.701 173.733 174.600 -0.276 0.000 1.105 515 S CA -0.303 57.758 58.200 -0.232 0.000 0.899 515 S CB 2.229 64.857 63.200 -0.954 0.000 1.100 515 S HN 1.950 nan 8.310 nan 0.000 0.482 516 V N 0.737 120.378 119.914 -0.454 0.000 3.000 516 V HA 0.857 4.974 4.120 -0.006 0.000 0.300 516 V C -0.839 175.348 176.094 0.155 0.000 1.251 516 V CA -0.080 62.150 62.300 -0.117 0.000 0.972 516 V CB 1.862 33.525 31.823 -0.267 0.000 1.065 516 V HN 1.062 nan 8.190 nan 0.000 0.431 517 G N 3.700 112.697 108.800 0.328 0.000 2.617 517 G HA2 0.952 4.909 3.960 -0.006 0.000 0.306 517 G HA3 0.952 4.909 3.960 -0.006 0.000 0.306 517 G C -0.954 173.907 174.900 -0.065 0.000 1.360 517 G CA -0.129 45.086 45.100 0.193 0.000 0.983 517 G HN 1.625 nan 8.290 nan 0.000 0.496 518 A N 0.869 123.488 122.820 -0.335 0.000 2.488 518 A HA 0.848 5.165 4.320 -0.006 0.000 0.298 518 A C -0.591 176.844 177.584 -0.250 0.000 1.044 518 A CA -0.423 51.403 52.037 -0.352 0.000 0.693 518 A CB 1.723 20.246 19.000 -0.794 0.000 1.272 518 A HN 2.147 nan 8.150 nan 0.000 0.402 519 V N -0.176 119.693 119.914 -0.074 0.000 2.823 519 V HA 1.017 5.134 4.120 -0.006 0.000 0.312 519 V C -0.784 175.200 176.094 -0.183 0.000 1.072 519 V CA -0.993 61.195 62.300 -0.186 0.000 0.937 519 V CB 1.155 32.856 31.823 -0.202 0.000 1.013 519 V HN 1.564 nan 8.190 nan 0.000 0.430 520 F N 0.467 120.171 119.950 -0.410 0.000 2.631 520 F HA 1.043 5.567 4.527 -0.005 0.000 0.308 520 F C -0.143 175.305 175.800 -0.587 0.000 1.097 520 F CA -0.530 57.145 58.000 -0.542 0.000 0.952 520 F CB 1.537 40.554 39.000 0.028 0.000 1.307 520 F HN 0.983 nan 8.300 nan 0.000 0.450 521 G N 0.234 108.861 108.800 -0.289 0.000 2.659 521 G HA2 0.885 4.842 3.960 -0.006 0.000 0.296 521 G HA3 0.885 4.842 3.960 -0.006 0.000 0.296 521 G C -2.224 172.932 174.900 0.427 0.000 1.369 521 G CA -0.642 44.572 45.100 0.189 0.000 0.937 521 G HN 1.395 nan 8.290 nan 0.000 0.485 522 A N 0.646 123.699 122.820 0.388 0.000 2.594 522 A HA 0.844 5.160 4.320 -0.006 0.000 0.295 522 A C -1.197 176.672 177.584 0.474 0.000 1.071 522 A CA -0.813 51.495 52.037 0.452 0.000 0.685 522 A CB 2.337 21.639 19.000 0.503 0.000 1.285 522 A HN 0.765 nan 8.150 nan 0.000 0.405 523 K N 1.213 121.861 120.400 0.413 0.000 2.274 523 K HA 0.432 4.748 4.320 -0.006 0.000 0.262 523 K C 0.098 176.753 176.600 0.091 0.000 0.961 523 K CA -0.594 55.865 56.287 0.287 0.000 0.833 523 K CB 1.033 33.672 32.500 0.232 0.000 1.102 523 K HN 0.745 nan 8.250 nan 0.000 0.436 524 R N 3.167 123.525 120.500 -0.237 0.000 2.640 524 R HA 0.017 4.353 4.340 -0.006 0.000 0.270 524 R C -0.523 175.643 176.300 -0.223 0.000 1.024 524 R CA 0.280 55.943 56.100 -0.728 0.000 1.085 524 R CB 0.513 30.326 30.300 -0.812 0.000 0.963 524 R HN 0.599 nan 8.270 nan 0.000 0.426 525 Q N 3.184 122.901 119.800 -0.138 0.000 2.215 525 Q HA 0.430 4.767 4.340 -0.006 0.000 0.256 525 Q C -0.171 175.855 176.000 0.044 0.000 0.972 525 Q CA -0.656 55.150 55.803 0.006 0.000 0.889 525 Q CB 2.021 30.794 28.738 0.058 0.000 1.281 525 Q HN 0.597 nan 8.270 nan 0.000 0.456 526 I N 0.710 121.312 120.570 0.053 0.000 2.603 526 I HA 0.155 4.322 4.170 -0.006 0.000 0.300 526 I C 0.308 176.459 176.117 0.056 0.000 1.017 526 I CA -0.777 60.562 61.300 0.065 0.000 1.098 526 I CB 1.975 40.006 38.000 0.053 0.000 1.279 526 I HN 0.403 nan 8.210 nan 0.000 0.437 527 E N 6.733 126.965 120.200 0.053 0.000 2.166 527 E HA 0.075 4.422 4.350 -0.006 0.000 0.279 527 E C -0.482 176.137 176.600 0.033 0.000 1.095 527 E CA 0.014 56.437 56.400 0.038 0.000 0.888 527 E CB 0.785 30.503 29.700 0.030 0.000 1.041 527 E HN 0.426 nan 8.360 nan 0.000 0.414 528 K N 0.000 120.418 120.400 0.030 0.000 2.780 528 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 528 K CA 0.000 56.303 56.287 0.026 0.000 0.838 528 K CB 0.000 32.515 32.500 0.025 0.000 1.064 528 K HN 0.000 nan 8.250 nan 0.000 0.543