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 3iko_1_D DATA FIRST_RESID 8 DATA SEQUENCE HNELIHDAVL DYYGKRLATC SSDKTIKIFE VEGETHKLID TLTGHEGPVW DATA SEQUENCE RVDWAHPKFG TILASCSYDG KVLIWKEENG RWSQIAVHAV HSASVNSVQW DATA SEQUENCE APHEYGPLLL VASSDGKVSV VEFKENGTTS PIIIDAHAIG VNSASWAPAT DATA SEQUENCE XXXXXXXXXX XXSRKFVTGG ADNLVKIWKY NSDAQTYVLE STLEGHSDWV DATA SEQUENCE RDVAWSPTVL LRSYLASVSQ DRTCIIWTQD NEQGPWKKTL LKEEKFPDVL DATA SEQUENCE WRASWSLSGN VLALSGGDNK VTLWKENLEG KWEPAG 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.325 175.328 -0.004 0.000 0.993 8 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 8 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 9 N N 2.011 120.714 118.700 0.005 0.000 2.500 9 N HA 0.221 4.961 4.740 -0.000 0.000 0.291 9 N C -0.868 174.641 175.510 -0.002 0.000 1.092 9 N CA -0.717 52.310 53.050 -0.037 0.000 0.890 9 N CB 2.277 40.726 38.487 -0.063 0.000 1.466 9 N HN 0.422 nan 8.380 nan 0.000 0.507 10 E N 1.634 121.838 120.200 0.007 0.000 2.474 10 E HA 0.324 4.673 4.350 -0.000 0.000 0.195 10 E C -0.496 176.071 176.600 -0.056 0.000 1.039 10 E CA 0.160 56.557 56.400 -0.005 0.000 0.881 10 E CB 0.511 30.224 29.700 0.021 0.000 0.970 10 E HN 0.542 nan 8.360 nan 0.000 0.486 11 L N 1.207 122.368 121.223 -0.103 0.000 3.007 11 L HA 0.278 4.618 4.340 -0.000 0.000 0.237 11 L C -1.349 175.334 176.870 -0.313 0.000 0.965 11 L CA -0.223 54.489 54.840 -0.214 0.000 1.116 11 L CB 0.768 42.691 42.059 -0.227 0.000 1.491 11 L HN -0.018 nan 8.230 nan 0.000 0.565 12 I N 2.328 122.743 120.570 -0.258 0.000 2.315 12 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 12 I C 1.258 177.230 176.117 -0.242 0.000 1.006 12 I CA -0.394 60.787 61.300 -0.200 0.000 1.265 12 I CB 1.129 39.067 38.000 -0.104 0.000 1.387 12 I HN 0.506 nan 8.210 nan 0.000 0.475 13 H N 2.963 122.041 119.070 0.013 0.000 2.502 13 H HA 0.144 4.700 4.556 -0.000 0.000 0.283 13 H C -0.120 175.203 175.328 -0.009 0.000 1.015 13 H CA 0.682 56.726 56.048 -0.007 0.000 1.298 13 H CB 0.321 30.136 29.762 0.088 0.000 1.411 13 H HN 0.537 nan 8.280 nan 0.000 0.556 14 D N -1.117 119.349 120.400 0.110 0.000 2.654 14 D HA 0.534 5.174 4.640 -0.000 0.000 0.231 14 D C -1.387 174.949 176.300 0.061 0.000 1.239 14 D CA -0.467 53.583 54.000 0.083 0.000 0.790 14 D CB 1.911 42.778 40.800 0.111 0.000 1.480 14 D HN 0.152 nan 8.370 nan 0.000 0.442 15 A N 0.937 123.799 122.820 0.070 0.000 2.539 15 A HA 0.808 5.128 4.320 -0.000 0.000 0.296 15 A C -1.531 176.138 177.584 0.141 0.000 1.073 15 A CA -0.496 51.589 52.037 0.080 0.000 0.700 15 A CB 1.651 20.671 19.000 0.033 0.000 1.296 15 A HN 0.363 nan 8.150 nan 0.000 0.405 16 V N 1.277 121.327 119.914 0.227 0.000 3.049 16 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 16 V C -0.863 175.431 176.094 0.333 0.000 1.148 16 V CA -0.483 62.006 62.300 0.315 0.000 0.990 16 V CB 2.086 34.171 31.823 0.436 0.000 1.039 16 V HN 0.812 nan 8.190 nan 0.000 0.430 17 L N 3.408 124.726 121.223 0.160 0.000 2.329 17 L HA 0.558 4.898 4.340 -0.000 0.000 0.279 17 L C -0.461 176.248 176.870 -0.267 0.000 1.014 17 L CA -0.774 54.035 54.840 -0.052 0.000 0.814 17 L CB 1.837 43.876 42.059 -0.034 0.000 1.257 17 L HN 0.747 nan 8.230 nan 0.000 0.424 18 D N 1.073 121.095 120.400 -0.629 0.000 2.339 18 D HA -0.072 4.568 4.640 -0.000 0.000 0.245 18 D C 0.906 177.088 176.300 -0.196 0.000 1.115 18 D CA -0.425 53.166 54.000 -0.682 0.000 0.917 18 D CB 1.073 41.247 40.800 -1.043 0.000 1.192 18 D HN 0.492 nan 8.370 nan 0.000 0.428 19 Y N 1.113 121.301 120.300 -0.187 0.000 2.181 19 Y HA -0.348 4.202 4.550 -0.000 0.000 0.279 19 Y C 0.881 176.758 175.900 -0.038 0.000 1.228 19 Y CA 1.930 59.974 58.100 -0.094 0.000 1.164 19 Y CB -0.212 38.202 38.460 -0.077 0.000 0.959 19 Y HN 0.430 nan 8.280 nan 0.000 0.521 20 Y N -0.756 119.463 120.300 -0.135 0.000 2.507 20 Y HA 0.354 4.904 4.550 -0.000 0.000 0.254 20 Y C 1.500 177.301 175.900 -0.165 0.000 1.171 20 Y CA -0.494 57.517 58.100 -0.148 0.000 1.238 20 Y CB -0.047 38.364 38.460 -0.081 0.000 1.148 20 Y HN 0.072 nan 8.280 nan 0.000 0.525 21 G N 1.707 110.468 108.800 -0.066 0.000 2.369 21 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.286 21 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.286 21 G C 0.976 175.837 174.900 -0.065 0.000 0.938 21 G CA 1.053 46.093 45.100 -0.101 0.000 1.271 21 G HN 0.508 nan 8.290 nan 0.000 0.488 22 K N -1.082 119.270 120.400 -0.080 0.000 2.511 22 K HA 0.168 4.488 4.320 -0.000 0.000 0.209 22 K C 1.129 177.720 176.600 -0.014 0.000 1.301 22 K CA -0.261 56.007 56.287 -0.033 0.000 0.967 22 K CB 0.677 33.166 32.500 -0.019 0.000 1.109 22 K HN 0.286 nan 8.250 nan 0.000 0.561 23 R N 1.763 122.207 120.500 -0.092 0.000 2.371 23 R HA 0.250 4.590 4.340 -0.000 0.000 0.312 23 R C -1.589 174.768 176.300 0.095 0.000 0.980 23 R CA -0.588 55.526 56.100 0.022 0.000 0.867 23 R CB 1.101 31.385 30.300 -0.026 0.000 1.163 23 R HN -0.063 nan 8.270 nan 0.000 0.492 24 L N 2.949 124.340 121.223 0.280 0.000 2.334 24 L HA 0.629 4.969 4.340 -0.000 0.000 0.277 24 L C -0.846 176.322 176.870 0.496 0.000 1.075 24 L CA 0.049 55.079 54.840 0.317 0.000 0.804 24 L CB 1.710 43.848 42.059 0.133 0.000 1.174 24 L HN 0.691 nan 8.230 nan 0.000 0.438 25 A N 3.048 126.154 122.820 0.477 0.000 2.586 25 A HA 0.587 4.907 4.320 -0.000 0.000 0.320 25 A C -0.175 177.473 177.584 0.106 0.000 1.281 25 A CA -0.181 52.005 52.037 0.248 0.000 0.775 25 A CB -0.109 18.902 19.000 0.018 0.000 1.122 25 A HN 0.773 nan 8.150 nan 0.000 0.470 26 T N -0.764 113.843 114.554 0.089 0.000 2.845 26 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 26 T C 0.101 174.797 174.700 -0.006 0.000 0.980 26 T CA -0.462 61.654 62.100 0.027 0.000 1.071 26 T CB 0.752 69.606 68.868 -0.023 0.000 0.941 26 T HN 1.325 nan 8.240 nan 0.000 0.487 27 C N 2.163 121.456 119.300 -0.012 0.000 2.397 27 C HA 0.883 5.343 4.460 -0.000 0.000 0.325 27 C C 0.592 175.595 174.990 0.022 0.000 1.201 27 C CA -0.548 58.455 59.018 -0.024 0.000 1.377 27 C CB 0.395 28.110 27.740 -0.041 0.000 2.038 27 C HN 1.142 nan 8.230 nan 0.000 0.457 28 S N 2.896 118.599 115.700 0.005 0.000 2.589 28 S HA 0.557 5.027 4.470 -0.000 0.000 0.272 28 S C 0.843 175.507 174.600 0.106 0.000 1.096 28 S CA 0.045 58.253 58.200 0.013 0.000 0.985 28 S CB 0.492 63.662 63.200 -0.051 0.000 1.278 28 S HN 0.777 nan 8.310 nan 0.000 0.528 29 S N 1.292 117.048 115.700 0.092 0.000 2.458 29 S HA 0.039 4.509 4.470 -0.000 0.000 0.223 29 S C 0.838 175.453 174.600 0.025 0.000 1.019 29 S CA 0.757 59.031 58.200 0.123 0.000 0.937 29 S CB -0.715 62.587 63.200 0.170 0.000 0.788 29 S HN 0.857 nan 8.310 nan 0.000 0.511 30 D N 1.675 122.082 120.400 0.010 0.000 2.379 30 D HA -0.006 4.634 4.640 -0.000 0.000 0.243 30 D C 0.502 176.803 176.300 0.002 0.000 1.088 30 D CA 0.274 54.275 54.000 0.002 0.000 0.925 30 D CB -0.604 40.191 40.800 -0.007 0.000 0.888 30 D HN 0.313 nan 8.370 nan 0.000 0.529 31 K N -1.976 118.421 120.400 -0.004 0.000 3.547 31 K HA -0.205 4.115 4.320 -0.000 0.000 0.309 31 K C 0.058 176.684 176.600 0.043 0.000 1.324 31 K CA 1.420 57.719 56.287 0.019 0.000 0.988 31 K CB -2.566 29.966 32.500 0.053 0.000 1.261 31 K HN 0.538 nan 8.250 nan 0.000 0.444 32 T N -0.554 113.996 114.554 -0.007 0.000 2.882 32 T HA 0.675 5.025 4.350 -0.000 0.000 0.287 32 T C 0.122 174.758 174.700 -0.107 0.000 0.992 32 T CA -0.863 61.206 62.100 -0.052 0.000 1.076 32 T CB 1.431 70.258 68.868 -0.068 0.000 0.961 32 T HN 0.180 nan 8.240 nan 0.000 0.490 33 I N 2.568 123.005 120.570 -0.221 0.000 2.354 33 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 33 I C 0.200 176.126 176.117 -0.318 0.000 1.007 33 I CA -0.655 60.460 61.300 -0.308 0.000 1.167 33 I CB 1.289 38.946 38.000 -0.571 0.000 1.320 33 I HN 0.541 nan 8.210 nan 0.000 0.458 34 K N 6.530 126.840 120.400 -0.150 0.000 2.253 34 K HA 0.508 4.828 4.320 -0.000 0.000 0.277 34 K C -0.820 175.785 176.600 0.007 0.000 1.053 34 K CA -0.694 55.522 56.287 -0.118 0.000 0.892 34 K CB 1.428 33.941 32.500 0.021 0.000 1.102 34 K HN 0.330 nan 8.250 nan 0.000 0.469 35 I N 3.982 124.440 120.570 -0.187 0.000 2.365 35 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 35 I C -0.518 175.618 176.117 0.032 0.000 1.004 35 I CA -0.129 61.181 61.300 0.016 0.000 1.311 35 I CB 0.313 38.236 38.000 -0.129 0.000 1.401 35 I HN 0.378 nan 8.210 nan 0.000 0.491 36 F N 3.793 123.805 119.950 0.103 0.000 2.598 36 F HA 0.526 5.053 4.527 -0.000 0.000 0.327 36 F C 0.518 176.402 175.800 0.139 0.000 1.057 36 F CA -0.891 57.174 58.000 0.108 0.000 0.957 36 F CB 1.135 40.200 39.000 0.108 0.000 1.278 36 F HN 0.230 nan 8.300 nan 0.000 0.484 37 E N 1.815 122.203 120.200 0.314 0.000 2.400 37 E HA 0.295 4.645 4.350 -0.000 0.000 0.232 37 E C -0.737 175.974 176.600 0.186 0.000 0.988 37 E CA -0.326 56.196 56.400 0.202 0.000 0.823 37 E CB 1.008 30.792 29.700 0.139 0.000 1.246 37 E HN 0.282 nan 8.360 nan 0.000 0.441 38 V N 2.150 122.163 119.914 0.166 0.000 2.872 38 V HA 0.027 4.147 4.120 -0.000 0.000 0.307 38 V C 0.557 176.660 176.094 0.016 0.000 1.072 38 V CA 0.532 62.881 62.300 0.083 0.000 1.148 38 V CB 0.346 32.183 31.823 0.023 0.000 0.954 38 V HN 0.507 nan 8.190 nan 0.000 0.490 39 E N 1.935 122.109 120.200 -0.043 0.000 2.670 39 E HA 0.400 4.750 4.350 -0.000 0.000 0.349 39 E C 0.463 177.010 176.600 -0.088 0.000 0.918 39 E CA 0.159 56.532 56.400 -0.045 0.000 0.774 39 E CB 1.286 30.984 29.700 -0.002 0.000 1.409 39 E HN 0.976 nan 8.360 nan 0.000 0.397 40 G N 3.342 112.083 108.800 -0.098 0.000 2.692 40 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.339 40 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.339 40 G C 0.747 175.551 174.900 -0.161 0.000 1.226 40 G CA 0.913 45.952 45.100 -0.101 0.000 0.979 40 G HN 0.586 nan 8.290 nan 0.000 0.549 41 E N 1.528 121.667 120.200 -0.102 0.000 2.472 41 E HA 0.131 4.481 4.350 -0.000 0.000 0.196 41 E C 1.061 177.647 176.600 -0.022 0.000 1.033 41 E CA 1.026 57.379 56.400 -0.079 0.000 0.886 41 E CB 0.358 30.054 29.700 -0.008 0.000 0.944 41 E HN 0.680 nan 8.360 nan 0.000 0.492 42 T N 0.696 115.239 114.554 -0.018 0.000 2.874 42 T HA 0.321 4.671 4.350 -0.000 0.000 0.321 42 T C -0.486 174.314 174.700 0.167 0.000 1.075 42 T CA -0.966 61.206 62.100 0.119 0.000 0.966 42 T CB 0.062 68.982 68.868 0.086 0.000 1.001 42 T HN -0.039 nan 8.240 nan 0.000 0.476 43 H N 1.018 120.148 119.070 0.100 0.000 2.680 43 H HA 0.437 4.993 4.556 -0.000 0.000 0.260 43 H C 0.147 175.673 175.328 0.329 0.000 1.328 43 H CA -1.410 54.743 56.048 0.175 0.000 1.269 43 H CB 0.165 29.970 29.762 0.072 0.000 1.446 43 H HN 0.614 nan 8.280 nan 0.000 0.527 44 K N 2.790 123.384 120.400 0.323 0.000 2.451 44 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 44 K C -0.259 176.393 176.600 0.086 0.000 1.020 44 K CA -0.685 55.713 56.287 0.186 0.000 1.008 44 K CB 0.523 33.088 32.500 0.109 0.000 0.917 44 K HN 0.383 nan 8.250 nan 0.000 0.478 45 L N 6.456 127.602 121.223 -0.129 0.000 2.418 45 L HA 0.070 4.410 4.340 -0.000 0.000 0.274 45 L C 0.583 177.294 176.870 -0.265 0.000 1.135 45 L CA 0.720 55.244 54.840 -0.528 0.000 0.870 45 L CB 0.416 42.176 42.059 -0.498 0.000 1.154 45 L HN 0.808 nan 8.230 nan 0.000 0.462 46 I N 2.664 123.087 120.570 -0.246 0.000 4.312 46 I HA 0.207 4.377 4.170 -0.000 0.000 0.324 46 I C -0.039 176.030 176.117 -0.080 0.000 1.298 46 I CA 0.177 61.429 61.300 -0.080 0.000 1.231 46 I CB 0.405 38.428 38.000 0.037 0.000 1.152 46 I HN 0.613 nan 8.210 nan 0.000 0.421 47 D N -0.419 119.871 120.400 -0.183 0.000 2.626 47 D HA 0.450 5.090 4.640 -0.000 0.000 0.278 47 D C -0.997 175.144 176.300 -0.265 0.000 1.211 47 D CA 0.016 53.909 54.000 -0.178 0.000 0.903 47 D CB 2.903 43.582 40.800 -0.201 0.000 1.408 47 D HN -0.237 nan 8.370 nan 0.000 0.454 48 T N 0.723 115.141 114.554 -0.227 0.000 3.193 48 T HA 0.423 4.773 4.350 -0.000 0.000 0.332 48 T C -0.917 173.664 174.700 -0.197 0.000 1.208 48 T CA -0.519 61.451 62.100 -0.217 0.000 1.080 48 T CB 0.906 69.686 68.868 -0.146 0.000 1.180 48 T HN 0.152 nan 8.240 nan 0.000 0.469 49 L N 3.059 124.121 121.223 -0.269 0.000 2.388 49 L HA 0.473 4.813 4.340 -0.000 0.000 0.267 49 L C -0.113 176.747 176.870 -0.017 0.000 0.995 49 L CA -0.781 53.935 54.840 -0.207 0.000 0.864 49 L CB 1.585 43.169 42.059 -0.792 0.000 1.216 49 L HN 0.564 nan 8.230 nan 0.000 0.430 50 T N 1.423 116.058 114.554 0.135 0.000 2.799 50 T HA 0.589 4.939 4.350 -0.000 0.000 0.286 50 T C 0.792 175.615 174.700 0.206 0.000 0.973 50 T CA -0.067 62.121 62.100 0.147 0.000 1.035 50 T CB 1.588 70.496 68.868 0.066 0.000 0.932 50 T HN 0.884 nan 8.240 nan 0.000 0.469 51 G N 1.964 110.862 108.800 0.163 0.000 4.731 51 G HA2 0.043 4.003 3.960 -0.000 0.000 0.219 51 G HA3 0.043 4.003 3.960 -0.000 0.000 0.219 51 G C -0.406 174.419 174.900 -0.124 0.000 0.668 51 G CA -0.368 44.727 45.100 -0.009 0.000 0.964 51 G HN 0.632 nan 8.290 nan 0.000 0.679 52 H N 0.684 119.811 119.070 0.095 0.000 2.492 52 H HA 0.397 4.953 4.556 -0.000 0.000 0.345 52 H C -0.306 175.016 175.328 -0.011 0.000 1.136 52 H CA -0.248 55.821 56.048 0.035 0.000 1.202 52 H CB 1.986 31.767 29.762 0.032 0.000 1.524 52 H HN 0.229 nan 8.280 nan 0.000 0.506 53 E N 1.649 121.917 120.200 0.113 0.000 2.336 53 E HA 0.355 4.705 4.350 -0.000 0.000 0.214 53 E C 0.256 176.864 176.600 0.014 0.000 1.144 53 E CA -0.497 55.922 56.400 0.033 0.000 1.294 53 E CB 0.656 30.351 29.700 -0.010 0.000 1.263 53 E HN 0.747 nan 8.360 nan 0.000 0.439 54 G N 1.063 109.871 108.800 0.013 0.000 2.356 54 G HA2 0.188 4.148 3.960 -0.000 0.000 0.294 54 G HA3 0.188 4.148 3.960 -0.000 0.000 0.294 54 G C -3.207 171.586 174.900 -0.179 0.000 1.423 54 G CA -1.163 43.947 45.100 0.016 0.000 0.806 54 G HN -0.204 nan 8.290 nan 0.000 0.527 55 P HA 0.284 nan 4.420 nan 0.000 0.268 55 P C 0.134 177.025 177.300 -0.682 0.000 1.204 55 P CA -0.252 62.587 63.100 -0.435 0.000 0.768 55 P CB 1.000 32.444 31.700 -0.426 0.000 0.842 56 V N 4.847 124.578 119.914 -0.305 0.000 2.405 56 V HA 0.028 4.148 4.120 -0.000 0.000 0.264 56 V C 1.161 177.271 176.094 0.026 0.000 1.048 56 V CA 0.199 62.328 62.300 -0.285 0.000 0.966 56 V CB -0.411 31.322 31.823 -0.149 0.000 1.015 56 V HN 0.764 nan 8.190 nan 0.000 0.477 57 W N 3.707 124.947 121.300 -0.099 0.000 2.378 57 W HA 0.069 4.729 4.660 -0.000 0.000 0.313 57 W C 1.240 177.738 176.519 -0.034 0.000 1.197 57 W CA -0.203 57.087 57.345 -0.092 0.000 1.304 57 W CB 0.223 29.615 29.460 -0.113 0.000 1.148 57 W HN 0.432 nan 8.180 nan 0.000 0.494 58 R N -0.608 120.023 120.500 0.217 0.000 2.698 58 R HA 0.388 4.728 4.340 -0.000 0.000 0.275 58 R C -0.908 175.442 176.300 0.083 0.000 1.001 58 R CA -0.616 55.566 56.100 0.137 0.000 0.896 58 R CB 2.492 32.871 30.300 0.131 0.000 1.218 58 R HN -0.263 nan 8.270 nan 0.000 0.462 59 V N -1.732 118.227 119.914 0.074 0.000 3.046 59 V HA 0.795 4.915 4.120 -0.000 0.000 0.316 59 V C -0.894 175.276 176.094 0.127 0.000 1.104 59 V CA -0.756 61.564 62.300 0.034 0.000 1.006 59 V CB 2.162 33.943 31.823 -0.070 0.000 1.058 59 V HN 0.862 nan 8.190 nan 0.000 0.440 60 D N 0.528 121.025 120.400 0.163 0.000 2.301 60 D HA 0.317 4.957 4.640 -0.000 0.000 0.187 60 D C -1.145 175.502 176.300 0.577 0.000 1.264 60 D CA -0.259 53.973 54.000 0.386 0.000 0.849 60 D CB 0.622 41.648 40.800 0.376 0.000 1.828 60 D HN 0.579 nan 8.370 nan 0.000 0.526 61 W N 2.944 124.452 121.300 0.346 0.000 2.034 61 W HA 0.637 5.297 4.660 -0.000 0.000 0.357 61 W C 0.928 177.406 176.519 -0.068 0.000 1.326 61 W CA -0.295 57.184 57.345 0.223 0.000 1.318 61 W CB 0.273 29.814 29.460 0.135 0.000 1.193 61 W HN 0.457 nan 8.180 nan 0.000 0.620 62 A N 0.142 122.794 122.820 -0.280 0.000 2.313 62 A HA 0.375 4.695 4.320 -0.000 0.000 0.323 62 A C -0.740 176.718 177.584 -0.209 0.000 1.133 62 A CA -0.750 50.744 52.037 -0.905 0.000 0.847 62 A CB 0.471 18.425 19.000 -1.743 0.000 1.308 62 A HN 0.650 nan 8.150 nan 0.000 0.475 63 H N 0.619 119.572 119.070 -0.194 0.000 3.070 63 H HA 0.078 4.634 4.556 -0.000 0.000 0.313 63 H C -1.870 173.210 175.328 -0.413 0.000 0.997 63 H CA -1.100 54.764 56.048 -0.307 0.000 1.438 63 H CB 0.862 30.385 29.762 -0.400 0.000 1.455 63 H HN 0.168 nan 8.280 nan 0.000 0.575 64 P HA -0.139 nan 4.420 nan 0.000 0.231 64 P C 1.108 178.266 177.300 -0.235 0.000 1.154 64 P CA 1.193 64.172 63.100 -0.202 0.000 0.762 64 P CB -0.007 31.529 31.700 -0.274 0.000 0.790 65 K N -0.449 119.735 120.400 -0.359 0.000 2.555 65 K HA -0.022 4.298 4.320 -0.000 0.000 0.193 65 K C -0.094 176.002 176.600 -0.839 0.000 1.032 65 K CA 0.552 56.386 56.287 -0.755 0.000 1.004 65 K CB -0.223 31.485 32.500 -1.319 0.000 0.804 65 K HN 0.168 nan 8.250 nan 0.000 0.496 66 F N 0.263 120.131 119.950 -0.137 0.000 2.623 66 F HA 0.287 4.814 4.527 -0.000 0.000 0.361 66 F C 0.941 176.652 175.800 -0.148 0.000 1.469 66 F CA -0.492 57.411 58.000 -0.161 0.000 1.126 66 F CB 0.977 39.830 39.000 -0.246 0.000 1.221 66 F HN 0.143 nan 8.300 nan 0.000 0.536 67 G N 1.134 109.919 108.800 -0.025 0.000 2.591 67 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.298 67 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.298 67 G C 0.062 174.937 174.900 -0.041 0.000 1.195 67 G CA 0.378 45.449 45.100 -0.048 0.000 0.989 67 G HN 0.296 nan 8.290 nan 0.000 0.551 68 T N 1.277 115.807 114.554 -0.041 0.000 3.327 68 T HA 0.585 4.935 4.350 -0.000 0.000 0.373 68 T C 0.110 174.823 174.700 0.023 0.000 1.589 68 T CA -0.137 61.981 62.100 0.031 0.000 1.497 68 T CB 0.088 68.929 68.868 -0.045 0.000 1.032 68 T HN 0.551 nan 8.240 nan 0.000 0.640 69 I N 3.003 123.616 120.570 0.071 0.000 2.392 69 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 69 I C -0.726 175.523 176.117 0.219 0.000 0.985 69 I CA -1.188 60.169 61.300 0.095 0.000 1.221 69 I CB 1.824 39.771 38.000 -0.089 0.000 1.366 69 I HN 0.254 nan 8.210 nan 0.000 0.467 70 L N 7.086 128.541 121.223 0.387 0.000 2.427 70 L HA 0.662 5.002 4.340 -0.000 0.000 0.264 70 L C -0.472 176.685 176.870 0.479 0.000 0.989 70 L CA -0.461 54.558 54.840 0.298 0.000 0.865 70 L CB 1.171 43.129 42.059 -0.169 0.000 1.209 70 L HN 0.608 nan 8.230 nan 0.000 0.430 71 A N 3.587 126.788 122.820 0.637 0.000 2.310 71 A HA 0.669 4.989 4.320 -0.000 0.000 0.300 71 A C 0.225 177.944 177.584 0.226 0.000 1.269 71 A CA 0.164 52.424 52.037 0.372 0.000 0.909 71 A CB -0.107 18.853 19.000 -0.066 0.000 1.144 71 A HN 0.940 nan 8.150 nan 0.000 0.540 72 S N 1.365 117.243 115.700 0.297 0.000 2.549 72 S HA 0.646 5.116 4.470 -0.000 0.000 0.297 72 S C -0.113 174.612 174.600 0.209 0.000 1.115 72 S CA -0.404 57.923 58.200 0.211 0.000 1.059 72 S CB 0.903 64.214 63.200 0.184 0.000 1.046 72 S HN 1.473 nan 8.310 nan 0.000 0.506 73 C N 1.308 120.654 119.300 0.076 0.000 2.345 73 C HA 0.905 5.365 4.460 -0.000 0.000 0.323 73 C C 0.342 175.220 174.990 -0.188 0.000 1.276 73 C CA -0.549 58.479 59.018 0.016 0.000 1.543 73 C CB 0.240 28.022 27.740 0.070 0.000 2.211 73 C HN 0.899 nan 8.230 nan 0.000 0.493 74 S N 0.662 116.129 115.700 -0.388 0.000 2.806 74 S HA 0.500 4.970 4.470 -0.000 0.000 0.315 74 S C 0.160 174.408 174.600 -0.585 0.000 1.127 74 S CA -0.403 57.388 58.200 -0.681 0.000 0.918 74 S CB 0.918 63.453 63.200 -1.109 0.000 1.240 74 S HN 0.920 nan 8.310 nan 0.000 0.552 75 Y N 1.678 121.433 120.300 -0.908 0.000 2.439 75 Y HA 0.076 4.626 4.550 -0.000 0.000 0.292 75 Y C 1.484 177.222 175.900 -0.269 0.000 1.130 75 Y CA 1.782 59.485 58.100 -0.661 0.000 1.254 75 Y CB -0.302 37.711 38.460 -0.746 0.000 1.000 75 Y HN 0.713 nan 8.280 nan 0.000 0.554 76 D N -0.678 119.511 120.400 -0.352 0.000 2.490 76 D HA 0.024 4.664 4.640 -0.000 0.000 0.255 76 D C 1.753 177.928 176.300 -0.208 0.000 1.248 76 D CA 0.826 54.655 54.000 -0.285 0.000 0.887 76 D CB -1.025 39.719 40.800 -0.093 0.000 0.978 76 D HN 0.493 nan 8.370 nan 0.000 0.491 77 G N 0.510 109.176 108.800 -0.224 0.000 2.230 77 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.270 77 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.270 77 G C 0.214 175.092 174.900 -0.037 0.000 0.987 77 G CA 0.809 45.846 45.100 -0.105 0.000 0.664 77 G HN 0.522 nan 8.290 nan 0.000 0.539 78 K N -0.391 119.996 120.400 -0.022 0.000 2.207 78 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 78 K C -0.430 176.243 176.600 0.122 0.000 0.941 78 K CA -0.909 55.396 56.287 0.029 0.000 0.825 78 K CB 2.885 35.400 32.500 0.024 0.000 1.119 78 K HN -0.010 nan 8.250 nan 0.000 0.430 79 V N 4.362 124.352 119.914 0.126 0.000 2.347 79 V HA 0.302 4.422 4.120 -0.000 0.000 0.280 79 V C -0.454 175.759 176.094 0.200 0.000 1.021 79 V CA -0.766 61.648 62.300 0.190 0.000 0.847 79 V CB 0.926 32.852 31.823 0.172 0.000 0.990 79 V HN 0.590 nan 8.190 nan 0.000 0.444 80 L N 5.976 127.378 121.223 0.298 0.000 2.280 80 L HA 0.525 4.865 4.340 -0.000 0.000 0.287 80 L C -0.570 176.453 176.870 0.255 0.000 1.023 80 L CA -0.554 54.367 54.840 0.134 0.000 0.819 80 L CB 1.598 43.600 42.059 -0.094 0.000 1.212 80 L HN 0.465 nan 8.230 nan 0.000 0.420 81 I N 2.905 123.576 120.570 0.169 0.000 2.474 81 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 81 I C -0.265 175.983 176.117 0.218 0.000 1.048 81 I CA 0.302 61.805 61.300 0.338 0.000 1.383 81 I CB 0.611 38.845 38.000 0.390 0.000 1.412 81 I HN 0.375 nan 8.210 nan 0.000 0.531 82 W N 4.947 126.407 121.300 0.268 0.000 3.307 82 W HA 0.781 5.441 4.660 -0.000 0.000 0.325 82 W C -0.421 176.302 176.519 0.340 0.000 1.255 82 W CA -0.891 56.660 57.345 0.344 0.000 1.006 82 W CB 0.613 30.322 29.460 0.415 0.000 1.608 82 W HN 0.276 nan 8.180 nan 0.000 0.620 83 K N 0.909 121.643 120.400 0.556 0.000 2.633 83 K HA 0.071 4.391 4.320 -0.000 0.000 0.268 83 K C -1.615 174.574 176.600 -0.685 0.000 1.005 83 K CA -0.532 55.659 56.287 -0.160 0.000 0.976 83 K CB 1.266 33.750 32.500 -0.027 0.000 1.372 83 K HN 0.506 nan 8.250 nan 0.000 0.420 84 E N 2.681 122.048 120.200 -1.387 0.000 2.259 84 E HA 0.096 4.446 4.350 -0.000 0.000 0.281 84 E C -1.176 175.124 176.600 -0.500 0.000 1.037 84 E CA -0.180 55.470 56.400 -1.250 0.000 0.854 84 E CB 1.053 30.029 29.700 -1.207 0.000 1.051 84 E HN 0.398 nan 8.360 nan 0.000 0.409 85 E N 4.097 124.116 120.200 -0.302 0.000 2.235 85 E HA 0.191 4.541 4.350 -0.000 0.000 0.252 85 E C -1.150 175.391 176.600 -0.097 0.000 0.886 85 E CA -0.448 55.860 56.400 -0.153 0.000 0.767 85 E CB 0.375 30.020 29.700 -0.091 0.000 1.205 85 E HN 0.573 nan 8.360 nan 0.000 0.421 86 N N 3.581 122.230 118.700 -0.084 0.000 2.725 86 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 86 N C 0.651 176.141 175.510 -0.033 0.000 1.103 86 N CA 1.355 54.375 53.050 -0.049 0.000 0.707 86 N CB -1.352 37.116 38.487 -0.032 0.000 1.043 86 N HN 0.886 nan 8.380 nan 0.000 0.553 87 G N -1.083 107.691 108.800 -0.045 0.000 2.195 87 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.224 87 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.224 87 G C -0.028 174.894 174.900 0.036 0.000 0.990 87 G CA 0.290 45.390 45.100 0.000 0.000 0.639 87 G HN 0.543 nan 8.290 nan 0.000 0.514 88 R N -0.935 119.571 120.500 0.010 0.000 2.538 88 R HA 0.471 4.811 4.340 -0.000 0.000 0.292 88 R C -0.600 175.746 176.300 0.076 0.000 1.008 88 R CA -0.868 55.287 56.100 0.090 0.000 0.896 88 R CB 1.180 31.529 30.300 0.082 0.000 1.187 88 R HN 0.133 nan 8.270 nan 0.000 0.440 89 W N 1.637 122.986 121.300 0.082 0.000 2.079 89 W HA 0.226 4.886 4.660 -0.000 0.000 0.354 89 W C 0.398 176.993 176.519 0.125 0.000 1.302 89 W CA 0.711 58.133 57.345 0.129 0.000 1.281 89 W CB 0.821 30.391 29.460 0.182 0.000 1.165 89 W HN 0.506 nan 8.180 nan 0.000 0.603 90 S N 0.244 116.174 115.700 0.382 0.000 2.616 90 S HA 0.198 4.668 4.470 -0.000 0.000 0.276 90 S C -1.236 173.416 174.600 0.087 0.000 1.159 90 S CA -1.222 57.085 58.200 0.178 0.000 1.000 90 S CB 0.598 63.844 63.200 0.076 0.000 1.117 90 S HN 0.505 nan 8.310 nan 0.000 0.464 91 Q N 2.758 122.470 119.800 -0.148 0.000 2.282 91 Q HA 0.176 4.516 4.340 -0.000 0.000 0.276 91 Q C 0.763 176.654 176.000 -0.181 0.000 1.198 91 Q CA 0.179 55.728 55.803 -0.423 0.000 0.943 91 Q CB -0.002 28.312 28.738 -0.707 0.000 1.275 91 Q HN 0.728 nan 8.270 nan 0.000 0.424 92 I N 1.064 121.597 120.570 -0.061 0.000 2.617 92 I HA -0.067 4.103 4.170 -0.000 0.000 0.256 92 I C 0.811 176.939 176.117 0.018 0.000 1.167 92 I CA 0.465 61.771 61.300 0.010 0.000 1.469 92 I CB 0.264 38.314 38.000 0.083 0.000 1.098 92 I HN 0.611 nan 8.210 nan 0.000 0.436 93 A N -0.612 122.214 122.820 0.011 0.000 2.536 93 A HA 0.708 5.028 4.320 -0.000 0.000 0.293 93 A C -1.542 176.034 177.584 -0.013 0.000 1.119 93 A CA -0.384 51.661 52.037 0.014 0.000 0.654 93 A CB 1.757 20.808 19.000 0.084 0.000 1.291 93 A HN -0.173 nan 8.150 nan 0.000 0.439 94 V N 0.315 120.222 119.914 -0.012 0.000 3.147 94 V HA 0.722 4.842 4.120 -0.000 0.000 0.299 94 V C -1.882 174.242 176.094 0.050 0.000 1.302 94 V CA -0.295 62.006 62.300 0.001 0.000 1.015 94 V CB 2.246 34.028 31.823 -0.068 0.000 1.086 94 V HN 1.307 nan 8.190 nan 0.000 0.437 95 H N 4.850 123.890 119.070 -0.050 0.000 3.277 95 H HA 0.650 5.206 4.556 -0.000 0.000 0.329 95 H C -0.840 174.445 175.328 -0.071 0.000 1.034 95 H CA 0.342 56.341 56.048 -0.082 0.000 1.530 95 H CB 1.737 31.445 29.762 -0.091 0.000 1.837 95 H HN 0.893 nan 8.280 nan 0.000 0.493 96 A N 5.082 127.623 122.820 -0.465 0.000 2.806 96 A HA 0.172 4.492 4.320 -0.000 0.000 0.266 96 A C 0.906 178.214 177.584 -0.460 0.000 0.926 96 A CA 0.107 51.936 52.037 -0.347 0.000 1.068 96 A CB -0.553 18.357 19.000 -0.150 0.000 1.189 96 A HN 0.446 nan 8.150 nan 0.000 0.481 97 V N -1.186 118.238 119.914 -0.816 0.000 3.431 97 V HA 0.166 4.286 4.120 -0.000 0.000 0.303 97 V C -0.077 175.698 176.094 -0.531 0.000 1.179 97 V CA 0.279 62.225 62.300 -0.589 0.000 1.284 97 V CB -1.825 29.676 31.823 -0.537 0.000 1.036 97 V HN 0.480 nan 8.190 nan 0.000 0.425 98 H N 0.691 119.668 119.070 -0.155 0.000 2.529 98 H HA 0.454 5.010 4.556 -0.000 0.000 0.348 98 H C 0.684 175.966 175.328 -0.077 0.000 1.079 98 H CA 0.024 56.017 56.048 -0.091 0.000 1.198 98 H CB 2.166 31.885 29.762 -0.071 0.000 1.521 98 H HN 0.484 nan 8.280 nan 0.000 0.514 99 S N 1.166 116.911 115.700 0.075 0.000 2.859 99 S HA 0.543 5.013 4.470 -0.000 0.000 0.245 99 S C 0.634 175.242 174.600 0.014 0.000 1.008 99 S CA 0.054 58.267 58.200 0.021 0.000 1.089 99 S CB -0.315 62.895 63.200 0.017 0.000 0.798 99 S HN 0.758 nan 8.310 nan 0.000 0.477 100 A N 0.530 123.358 122.820 0.014 0.000 2.457 100 A HA 0.723 5.043 4.320 -0.000 0.000 0.305 100 A C -0.431 177.143 177.584 -0.016 0.000 1.110 100 A CA -0.572 51.464 52.037 -0.002 0.000 0.616 100 A CB -0.087 18.941 19.000 0.046 0.000 1.371 100 A HN 0.343 nan 8.150 nan 0.000 0.525 101 S N 0.088 115.801 115.700 0.022 0.000 2.498 101 S HA 0.409 4.879 4.470 -0.000 0.000 0.281 101 S C -0.070 174.620 174.600 0.150 0.000 1.265 101 S CA -0.233 58.020 58.200 0.090 0.000 1.071 101 S CB -0.450 63.007 63.200 0.429 0.000 0.894 101 S HN 1.147 nan 8.310 nan 0.000 0.491 102 V N 7.476 127.450 119.914 0.099 0.000 2.488 102 V HA 0.176 4.296 4.120 -0.000 0.000 0.277 102 V C 1.173 177.422 176.094 0.259 0.000 1.046 102 V CA -0.353 62.010 62.300 0.105 0.000 0.986 102 V CB 1.002 32.867 31.823 0.070 0.000 0.989 102 V HN 0.888 nan 8.190 nan 0.000 0.475 103 N N 2.447 121.258 118.700 0.185 0.000 2.324 103 N HA 0.026 4.766 4.740 -0.000 0.000 0.192 103 N C 0.867 176.449 175.510 0.120 0.000 1.046 103 N CA 0.886 54.047 53.050 0.186 0.000 0.898 103 N CB 0.185 38.706 38.487 0.057 0.000 1.079 103 N HN 0.725 nan 8.380 nan 0.000 0.456 104 S N -0.159 115.569 115.700 0.047 0.000 2.718 104 S HA 0.634 5.104 4.470 -0.000 0.000 0.300 104 S C -0.407 174.203 174.600 0.015 0.000 1.117 104 S CA -0.664 57.558 58.200 0.035 0.000 1.002 104 S CB 2.424 65.630 63.200 0.011 0.000 1.092 104 S HN 0.003 nan 8.310 nan 0.000 0.542 105 V N 1.277 121.203 119.914 0.021 0.000 2.735 105 V HA 0.455 4.575 4.120 -0.000 0.000 0.276 105 V C -1.679 174.407 176.094 -0.012 0.000 1.083 105 V CA -0.091 62.191 62.300 -0.030 0.000 0.923 105 V CB 1.079 32.885 31.823 -0.028 0.000 1.053 105 V HN 1.071 nan 8.190 nan 0.000 0.471 106 Q N 5.368 125.181 119.800 0.021 0.000 2.292 106 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 106 Q C -0.912 175.228 176.000 0.233 0.000 1.024 106 Q CA -0.642 55.266 55.803 0.175 0.000 0.768 106 Q CB 1.631 30.544 28.738 0.293 0.000 1.250 106 Q HN 0.765 nan 8.270 nan 0.000 0.447 107 W N 1.662 123.095 121.300 0.222 0.000 1.918 107 W HA 0.321 4.981 4.660 -0.000 0.000 0.355 107 W C 0.609 177.021 176.519 -0.178 0.000 1.368 107 W CA 0.105 57.508 57.345 0.096 0.000 1.412 107 W CB 0.257 29.774 29.460 0.095 0.000 1.309 107 W HN 0.661 nan 8.180 nan 0.000 0.667 108 A N 0.539 123.247 122.820 -0.187 0.000 2.309 108 A HA 0.732 5.052 4.320 -0.000 0.000 0.317 108 A C -2.539 174.813 177.584 -0.385 0.000 1.134 108 A CA -1.771 49.715 52.037 -0.918 0.000 0.866 108 A CB 0.053 18.268 19.000 -1.308 0.000 1.329 108 A HN 0.354 nan 8.150 nan 0.000 0.477 109 P HA 0.119 nan 4.420 nan 0.000 0.271 109 P C 0.296 177.373 177.300 -0.372 0.000 1.226 109 P CA 0.102 62.947 63.100 -0.425 0.000 0.765 109 P CB 0.227 31.488 31.700 -0.732 0.000 0.835 110 H N 2.248 121.241 119.070 -0.130 0.000 2.554 110 H HA -0.151 4.405 4.556 -0.000 0.000 0.292 110 H C 0.128 175.415 175.328 -0.068 0.000 1.066 110 H CA 1.178 57.191 56.048 -0.057 0.000 1.206 110 H CB -0.401 29.117 29.762 -0.408 0.000 1.351 110 H HN 0.413 nan 8.280 nan 0.000 0.598 111 E N 0.080 119.973 120.200 -0.511 0.000 2.489 111 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 111 E C 0.962 177.610 176.600 0.080 0.000 1.057 111 E CA 0.131 56.364 56.400 -0.277 0.000 0.866 111 E CB -0.047 29.465 29.700 -0.313 0.000 0.916 111 E HN 0.714 nan 8.360 nan 0.000 0.500 112 Y N -0.744 119.500 120.300 -0.094 0.000 2.462 112 Y HA 0.279 4.829 4.550 -0.000 0.000 0.261 112 Y C 1.393 177.272 175.900 -0.036 0.000 1.146 112 Y CA -0.379 57.675 58.100 -0.076 0.000 1.283 112 Y CB 0.765 39.127 38.460 -0.163 0.000 1.090 112 Y HN 0.141 nan 8.280 nan 0.000 0.526 113 G N 1.726 110.627 108.800 0.168 0.000 2.594 113 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 113 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 113 G C -2.425 172.432 174.900 -0.072 0.000 1.163 113 G CA -0.183 44.980 45.100 0.105 0.000 1.074 113 G HN 0.018 nan 8.290 nan 0.000 0.589 114 P HA 0.386 nan 4.420 nan 0.000 0.289 114 P C 0.876 178.162 177.300 -0.024 0.000 1.599 114 P CA -0.433 62.277 63.100 -0.650 0.000 1.239 114 P CB 0.044 31.143 31.700 -1.001 0.000 1.581 115 L N 0.129 121.405 121.223 0.087 0.000 2.510 115 L HA 0.005 4.345 4.340 -0.000 0.000 0.300 115 L C 0.827 177.833 176.870 0.225 0.000 1.283 115 L CA 0.682 55.636 54.840 0.190 0.000 0.834 115 L CB -0.332 41.842 42.059 0.192 0.000 1.085 115 L HN 0.034 nan 8.230 nan 0.000 0.545 116 L N 1.142 122.459 121.223 0.158 0.000 2.403 116 L HA 0.694 5.034 4.340 -0.000 0.000 0.253 116 L C -1.469 175.476 176.870 0.124 0.000 1.045 116 L CA -0.519 54.278 54.840 -0.073 0.000 0.845 116 L CB 2.060 43.890 42.059 -0.383 0.000 1.447 116 L HN 0.379 nan 8.230 nan 0.000 0.411 117 L N 2.362 123.609 121.223 0.040 0.000 2.491 117 L HA 0.704 5.044 4.340 -0.000 0.000 0.267 117 L C -1.505 175.277 176.870 -0.147 0.000 0.971 117 L CA -0.167 54.622 54.840 -0.085 0.000 0.857 117 L CB 1.802 43.759 42.059 -0.170 0.000 1.226 117 L HN 0.341 nan 8.230 nan 0.000 0.408 118 V N 3.351 123.181 119.914 -0.140 0.000 2.581 118 V HA 0.923 5.043 4.120 -0.000 0.000 0.303 118 V C -0.029 175.953 176.094 -0.188 0.000 1.041 118 V CA -0.389 61.863 62.300 -0.080 0.000 0.907 118 V CB 1.737 33.618 31.823 0.096 0.000 0.994 118 V HN 0.849 nan 8.190 nan 0.000 0.442 119 A N 2.836 125.545 122.820 -0.185 0.000 2.457 119 A HA 0.750 5.070 4.320 -0.000 0.000 0.283 119 A C -0.376 177.087 177.584 -0.201 0.000 1.166 119 A CA -0.335 51.565 52.037 -0.230 0.000 0.740 119 A CB 1.547 20.454 19.000 -0.155 0.000 1.181 119 A HN 0.711 nan 8.150 nan 0.000 0.446 120 S N 0.885 116.374 115.700 -0.352 0.000 2.718 120 S HA 0.521 4.991 4.470 -0.000 0.000 0.300 120 S C 1.359 175.900 174.600 -0.098 0.000 1.117 120 S CA 0.078 58.145 58.200 -0.221 0.000 1.002 120 S CB 1.407 64.399 63.200 -0.346 0.000 1.092 120 S HN 0.694 nan 8.310 nan 0.000 0.542 121 S N 1.486 117.192 115.700 0.010 0.000 2.442 121 S HA -0.096 4.374 4.470 -0.000 0.000 0.236 121 S C 0.977 175.604 174.600 0.045 0.000 1.007 121 S CA 1.137 59.382 58.200 0.074 0.000 0.965 121 S CB -0.443 62.839 63.200 0.138 0.000 0.773 121 S HN 0.856 nan 8.310 nan 0.000 0.504 122 D N 1.381 121.787 120.400 0.011 0.000 2.494 122 D HA 0.110 4.750 4.640 -0.000 0.000 0.249 122 D C 0.992 177.295 176.300 0.004 0.000 1.223 122 D CA 0.422 54.436 54.000 0.023 0.000 0.865 122 D CB -1.062 39.765 40.800 0.044 0.000 0.974 122 D HN 0.322 nan 8.370 nan 0.000 0.491 123 G N 0.762 109.558 108.800 -0.008 0.000 2.379 123 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.297 123 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.297 123 G C -0.012 174.860 174.900 -0.047 0.000 1.004 123 G CA 0.458 45.553 45.100 -0.007 0.000 0.921 123 G HN 0.489 nan 8.290 nan 0.000 0.511 124 K N -1.499 118.835 120.400 -0.111 0.000 2.395 124 K HA 0.775 5.095 4.320 -0.000 0.000 0.247 124 K C -0.804 175.634 176.600 -0.269 0.000 0.973 124 K CA -0.997 55.213 56.287 -0.129 0.000 0.828 124 K CB 3.025 35.545 32.500 0.034 0.000 1.272 124 K HN 0.093 nan 8.250 nan 0.000 0.439 125 V N 1.646 121.423 119.914 -0.228 0.000 2.653 125 V HA 0.172 4.292 4.120 -0.000 0.000 0.298 125 V C -0.731 175.230 176.094 -0.222 0.000 1.097 125 V CA -0.836 61.275 62.300 -0.315 0.000 0.908 125 V CB 1.685 33.199 31.823 -0.515 0.000 1.024 125 V HN 0.976 nan 8.190 nan 0.000 0.435 126 S N 3.523 119.185 115.700 -0.062 0.000 2.718 126 S HA 0.833 5.303 4.470 -0.000 0.000 0.300 126 S C -0.516 174.007 174.600 -0.129 0.000 1.117 126 S CA -0.852 57.331 58.200 -0.028 0.000 1.002 126 S CB 2.237 65.522 63.200 0.142 0.000 1.092 126 S HN 0.504 nan 8.310 nan 0.000 0.542 127 V N 1.666 121.542 119.914 -0.063 0.000 2.320 127 V HA 0.245 4.365 4.120 -0.000 0.000 0.257 127 V C -0.476 175.631 176.094 0.022 0.000 0.996 127 V CA -0.680 61.630 62.300 0.018 0.000 0.928 127 V CB 0.789 32.694 31.823 0.138 0.000 1.169 127 V HN 0.757 nan 8.190 nan 0.000 0.475 128 V N 3.259 123.132 119.914 -0.069 0.000 2.377 128 V HA 0.079 4.199 4.120 -0.000 0.000 0.254 128 V C 0.774 176.913 176.094 0.075 0.000 1.060 128 V CA 0.430 62.633 62.300 -0.162 0.000 1.068 128 V CB 0.409 31.994 31.823 -0.397 0.000 1.113 128 V HN 0.857 nan 8.190 nan 0.000 0.484 129 E N 4.026 124.259 120.200 0.055 0.000 2.318 129 E HA 0.388 4.738 4.350 -0.000 0.000 0.265 129 E C -1.260 175.444 176.600 0.174 0.000 1.069 129 E CA -0.706 55.812 56.400 0.197 0.000 0.893 129 E CB 0.882 30.640 29.700 0.097 0.000 1.076 129 E HN 0.427 nan 8.360 nan 0.000 0.414 130 F N 2.505 122.433 119.950 -0.035 0.000 2.375 130 F HA 0.339 4.866 4.527 -0.000 0.000 0.361 130 F C 0.627 176.410 175.800 -0.029 0.000 1.117 130 F CA -0.788 57.195 58.000 -0.030 0.000 1.037 130 F CB 1.199 40.186 39.000 -0.022 0.000 1.192 130 F HN 0.298 nan 8.300 nan 0.000 0.452 131 K N 2.343 122.776 120.400 0.054 0.000 2.400 131 K HA 0.084 4.404 4.320 -0.000 0.000 0.253 131 K C 1.168 177.802 176.600 0.056 0.000 1.076 131 K CA -0.372 55.938 56.287 0.038 0.000 0.887 131 K CB 0.515 33.013 32.500 -0.003 0.000 1.168 131 K HN 0.601 nan 8.250 nan 0.000 0.505 132 E N 0.965 121.187 120.200 0.036 0.000 2.106 132 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 132 E C 1.171 177.793 176.600 0.036 0.000 0.984 132 E CA 0.931 57.353 56.400 0.037 0.000 0.806 132 E CB -0.155 29.560 29.700 0.026 0.000 0.750 132 E HN 0.377 nan 8.360 nan 0.000 0.458 133 N N 0.073 118.788 118.700 0.024 0.000 2.521 133 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 133 N C 1.140 176.670 175.510 0.033 0.000 1.146 133 N CA 0.989 54.050 53.050 0.019 0.000 0.893 133 N CB 0.763 39.252 38.487 0.003 0.000 0.975 133 N HN 0.382 nan 8.380 nan 0.000 0.451 134 G N 0.100 108.935 108.800 0.058 0.000 2.176 134 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 134 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 134 G C 0.378 175.308 174.900 0.051 0.000 0.979 134 G CA 0.688 45.856 45.100 0.113 0.000 0.641 134 G HN 0.528 nan 8.290 nan 0.000 0.530 135 T N -0.095 114.439 114.554 -0.034 0.000 2.899 135 T HA 0.556 4.906 4.350 -0.000 0.000 0.295 135 T C 0.683 175.221 174.700 -0.270 0.000 1.033 135 T CA 0.587 62.611 62.100 -0.126 0.000 1.084 135 T CB 1.530 70.350 68.868 -0.080 0.000 0.979 135 T HN 1.257 nan 8.240 nan 0.000 0.532 136 T N -0.875 113.463 114.554 -0.360 0.000 2.889 136 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 136 T C 0.159 174.706 174.700 -0.255 0.000 0.995 136 T CA -0.838 60.979 62.100 -0.472 0.000 1.092 136 T CB 1.227 69.777 68.868 -0.529 0.000 0.954 136 T HN 0.717 nan 8.240 nan 0.000 0.506 137 S N 4.327 119.889 115.700 -0.230 0.000 2.130 137 S HA 0.384 4.854 4.470 -0.000 0.000 0.165 137 S C -2.552 171.980 174.600 -0.112 0.000 1.677 137 S CA -1.338 56.789 58.200 -0.122 0.000 1.227 137 S CB -0.017 63.142 63.200 -0.069 0.000 1.115 137 S HN 0.734 nan 8.310 nan 0.000 0.452 138 P HA 0.298 nan 4.420 nan 0.000 0.271 138 P C -0.785 176.510 177.300 -0.009 0.000 1.216 138 P CA -0.374 62.663 63.100 -0.105 0.000 0.771 138 P CB 0.659 32.337 31.700 -0.038 0.000 0.864 139 I N 4.528 125.109 120.570 0.019 0.000 2.782 139 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 139 I C 0.297 176.459 176.117 0.076 0.000 1.247 139 I CA -0.460 60.882 61.300 0.069 0.000 1.062 139 I CB 0.275 38.344 38.000 0.115 0.000 1.421 139 I HN 0.166 nan 8.210 nan 0.000 0.558 140 I N 5.329 125.932 120.570 0.054 0.000 3.079 140 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 140 I C 0.292 176.423 176.117 0.023 0.000 1.094 140 I CA -0.359 60.964 61.300 0.038 0.000 1.295 140 I CB 0.456 38.493 38.000 0.062 0.000 1.443 140 I HN 0.327 nan 8.210 nan 0.000 0.607 141 I N -1.697 118.847 120.570 -0.044 0.000 2.743 141 I HA 0.414 4.583 4.170 -0.000 0.000 0.292 141 I C -1.635 174.406 176.117 -0.127 0.000 1.343 141 I CA -0.983 60.272 61.300 -0.074 0.000 1.038 141 I CB 2.002 39.898 38.000 -0.173 0.000 1.311 141 I HN 0.251 nan 8.210 nan 0.000 0.426 142 D N 4.329 124.718 120.400 -0.018 0.000 2.383 142 D HA 0.377 5.017 4.640 -0.000 0.000 0.252 142 D C 0.610 176.911 176.300 0.001 0.000 1.166 142 D CA 0.253 54.252 54.000 -0.003 0.000 0.879 142 D CB 2.301 43.132 40.800 0.053 0.000 1.164 142 D HN 0.783 nan 8.370 nan 0.000 0.462 143 A N 3.354 126.119 122.820 -0.092 0.000 1.969 143 A HA 0.085 4.405 4.320 -0.000 0.000 0.205 143 A C 0.196 177.591 177.584 -0.315 0.000 1.364 143 A CA 0.500 52.462 52.037 -0.125 0.000 0.756 143 A CB 0.120 18.934 19.000 -0.310 0.000 0.988 143 A HN 0.657 nan 8.150 nan 0.000 0.490 144 H N -2.327 116.768 119.070 0.042 0.000 2.782 144 H HA 0.555 5.111 4.556 -0.000 0.000 0.347 144 H C 0.952 176.249 175.328 -0.050 0.000 1.038 144 H CA -0.279 55.762 56.048 -0.013 0.000 1.255 144 H CB 2.055 31.774 29.762 -0.072 0.000 1.623 144 H HN 0.309 nan 8.280 nan 0.000 0.525 145 A N 3.442 126.309 122.820 0.078 0.000 1.870 145 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 145 A C 1.530 179.105 177.584 -0.015 0.000 1.224 145 A CA 1.813 53.863 52.037 0.021 0.000 0.650 145 A CB -0.621 18.385 19.000 0.010 0.000 0.836 145 A HN 0.755 nan 8.150 nan 0.000 0.454 146 I N -0.412 120.102 120.570 -0.093 0.000 3.749 146 I HA 0.340 4.510 4.170 -0.000 0.000 0.314 146 I C 0.956 176.962 176.117 -0.185 0.000 1.278 146 I CA 0.454 61.674 61.300 -0.134 0.000 1.158 146 I CB -1.326 36.541 38.000 -0.222 0.000 1.018 146 I HN 0.579 nan 8.210 nan 0.000 0.435 147 G N 0.609 109.344 108.800 -0.108 0.000 2.515 147 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.686 147 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.686 147 G C -1.107 173.744 174.900 -0.081 0.000 1.274 147 G CA -1.074 44.002 45.100 -0.040 0.000 0.874 147 G HN -0.099 nan 8.290 nan 0.000 0.631 148 V N 0.740 120.659 119.914 0.008 0.000 2.531 148 V HA 0.451 4.571 4.120 -0.000 0.000 0.301 148 V C 0.879 176.998 176.094 0.042 0.000 1.034 148 V CA -0.528 61.786 62.300 0.023 0.000 0.865 148 V CB 1.716 33.568 31.823 0.048 0.000 0.995 148 V HN 0.856 nan 8.190 nan 0.000 0.424 149 N N 1.765 120.491 118.700 0.043 0.000 2.392 149 N HA 0.127 4.867 4.740 -0.000 0.000 0.177 149 N C 0.426 175.948 175.510 0.019 0.000 1.066 149 N CA 0.276 53.364 53.050 0.064 0.000 0.895 149 N CB 0.645 39.203 38.487 0.119 0.000 0.988 149 N HN 0.614 nan 8.380 nan 0.000 0.457 150 S N -0.782 114.926 115.700 0.014 0.000 2.627 150 S HA 0.682 5.152 4.470 -0.000 0.000 0.268 150 S C -2.165 172.438 174.600 0.006 0.000 1.130 150 S CA -0.494 57.712 58.200 0.009 0.000 0.819 150 S CB 1.544 64.759 63.200 0.024 0.000 1.100 150 S HN 0.096 nan 8.310 nan 0.000 0.465 151 A N 1.888 124.702 122.820 -0.009 0.000 2.508 151 A HA 0.649 4.969 4.320 -0.000 0.000 0.297 151 A C -0.809 176.761 177.584 -0.024 0.000 1.036 151 A CA -0.403 51.606 52.037 -0.048 0.000 0.957 151 A CB 1.075 19.930 19.000 -0.241 0.000 1.428 151 A HN 0.697 nan 8.150 nan 0.000 0.393 152 S N 0.840 116.606 115.700 0.111 0.000 2.593 152 S HA 0.712 5.182 4.470 -0.000 0.000 0.297 152 S C -0.351 174.419 174.600 0.284 0.000 1.112 152 S CA -0.307 58.032 58.200 0.231 0.000 1.043 152 S CB 0.664 64.068 63.200 0.340 0.000 1.054 152 S HN 0.629 nan 8.310 nan 0.000 0.516 153 W N 1.108 122.571 121.300 0.272 0.000 2.030 153 W HA 0.612 5.272 4.660 -0.000 0.000 0.371 153 W C 0.123 176.738 176.519 0.159 0.000 1.456 153 W CA -0.314 57.194 57.345 0.271 0.000 1.570 153 W CB 0.527 30.126 29.460 0.233 0.000 1.249 153 W HN 0.620 nan 8.180 nan 0.000 0.677 154 A N 2.670 125.676 122.820 0.311 0.000 2.353 154 A HA 0.503 4.823 4.320 -0.000 0.000 0.299 154 A C -2.556 174.926 177.584 -0.171 0.000 1.089 154 A CA -1.562 50.203 52.037 -0.453 0.000 0.736 154 A CB 0.571 18.657 19.000 -1.524 0.000 1.195 154 A HN 0.316 nan 8.150 nan 0.000 0.447 155 P HA 0.475 nan 4.420 nan 0.000 0.271 155 P C -0.227 177.058 177.300 -0.024 0.000 1.216 155 P CA 0.271 63.344 63.100 -0.043 0.000 0.771 155 P CB 1.600 33.314 31.700 0.023 0.000 0.864 156 A N 2.612 125.458 122.820 0.043 0.000 2.567 156 A HA 0.880 5.200 4.320 -0.000 0.000 0.289 156 A C -0.646 176.999 177.584 0.102 0.000 1.177 156 A CA -0.387 51.710 52.037 0.101 0.000 0.694 156 A CB 1.413 20.514 19.000 0.169 0.000 1.292 156 A HN 0.474 nan 8.150 nan 0.000 0.425 171 R N 1.213 121.795 120.500 0.136 0.000 2.543 171 R HA 0.785 5.125 4.340 -0.000 0.000 0.268 171 R C -0.329 176.131 176.300 0.266 0.000 1.067 171 R CA -0.515 55.712 56.100 0.211 0.000 1.142 171 R CB 0.680 31.013 30.300 0.055 0.000 1.110 171 R HN 0.335 nan 8.270 nan 0.000 0.549 172 K N 0.457 121.036 120.400 0.298 0.000 2.579 172 K HA 0.430 4.750 4.320 -0.000 0.000 0.284 172 K C -1.625 175.034 176.600 0.099 0.000 0.990 172 K CA -0.768 55.589 56.287 0.117 0.000 0.880 172 K CB 1.917 34.486 32.500 0.114 0.000 1.488 172 K HN 0.462 nan 8.250 nan 0.000 0.425 173 F N -2.134 117.877 119.950 0.102 0.000 2.678 173 F HA 0.629 5.156 4.527 -0.000 0.000 0.308 173 F C -1.464 174.474 175.800 0.229 0.000 1.118 173 F CA -1.190 56.806 58.000 -0.006 0.000 0.959 173 F CB 0.452 39.069 39.000 -0.639 0.000 1.305 173 F HN 0.209 nan 8.300 nan 0.000 0.443 174 V N 1.587 121.855 119.914 0.591 0.000 2.713 174 V HA 0.900 5.020 4.120 -0.000 0.000 0.307 174 V C -0.752 175.553 176.094 0.353 0.000 1.052 174 V CA 0.221 62.780 62.300 0.433 0.000 0.967 174 V CB 1.974 33.986 31.823 0.315 0.000 1.019 174 V HN 1.262 nan 8.190 nan 0.000 0.459 175 T N 2.327 117.071 114.554 0.316 0.000 2.937 175 T HA 0.659 5.009 4.350 -0.000 0.000 0.297 175 T C -0.178 174.680 174.700 0.264 0.000 0.991 175 T CA -0.058 62.207 62.100 0.276 0.000 0.990 175 T CB 0.972 70.044 68.868 0.340 0.000 0.991 175 T HN 1.183 nan 8.240 nan 0.000 0.440 176 G N 1.375 110.247 108.800 0.120 0.000 2.320 176 G HA2 0.605 4.565 3.960 -0.000 0.000 0.300 176 G HA3 0.605 4.565 3.960 -0.000 0.000 0.300 176 G C 0.281 175.092 174.900 -0.149 0.000 1.126 176 G CA -0.470 44.624 45.100 -0.009 0.000 0.896 176 G HN 1.012 nan 8.290 nan 0.000 0.436 177 G N 0.280 108.762 108.800 -0.530 0.000 2.828 177 G HA2 0.564 4.524 3.960 -0.000 0.000 0.244 177 G HA3 0.564 4.524 3.960 -0.000 0.000 0.244 177 G C 0.763 175.314 174.900 -0.581 0.000 1.365 177 G CA 0.281 44.898 45.100 -0.805 0.000 1.041 177 G HN 0.983 nan 8.290 nan 0.000 0.560 178 A N -0.941 121.404 122.820 -0.792 0.000 2.167 178 A HA 0.220 4.540 4.320 -0.000 0.000 0.208 178 A C 1.363 178.328 177.584 -1.033 0.000 1.198 178 A CA 1.190 52.357 52.037 -1.450 0.000 0.863 178 A CB 0.170 17.817 19.000 -2.254 0.000 0.904 178 A HN 0.548 nan 8.150 nan 0.000 0.484 179 D N -0.223 119.824 120.400 -0.588 0.000 2.370 179 D HA 0.003 4.643 4.640 -0.000 0.000 0.230 179 D C -0.624 175.542 176.300 -0.224 0.000 1.143 179 D CA -0.181 53.626 54.000 -0.321 0.000 0.834 179 D CB -0.641 40.051 40.800 -0.179 0.000 0.944 179 D HN 0.132 nan 8.370 nan 0.000 0.504 180 N N 0.096 118.640 118.700 -0.259 0.000 2.740 180 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 180 N C -0.680 174.790 175.510 -0.067 0.000 1.062 180 N CA 0.458 53.447 53.050 -0.102 0.000 0.704 180 N CB -1.780 36.708 38.487 0.001 0.000 0.968 180 N HN 0.485 nan 8.380 nan 0.000 0.547 181 L N -0.981 120.137 121.223 -0.174 0.000 2.271 181 L HA 0.785 5.125 4.340 -0.000 0.000 0.265 181 L C 0.273 177.083 176.870 -0.101 0.000 1.013 181 L CA -1.116 53.662 54.840 -0.103 0.000 0.820 181 L CB 1.893 43.956 42.059 0.007 0.000 1.352 181 L HN -0.133 nan 8.230 nan 0.000 0.443 182 V N 1.120 120.973 119.914 -0.103 0.000 2.568 182 V HA 0.264 4.384 4.120 -0.000 0.000 0.276 182 V C -0.579 175.401 176.094 -0.189 0.000 1.002 182 V CA -0.897 61.317 62.300 -0.144 0.000 0.879 182 V CB 1.254 32.871 31.823 -0.343 0.000 1.040 182 V HN 0.630 nan 8.190 nan 0.000 0.457 183 K N 4.203 124.628 120.400 0.041 0.000 2.098 183 K HA 0.682 5.002 4.320 -0.000 0.000 0.261 183 K C -0.914 175.692 176.600 0.011 0.000 0.987 183 K CA -0.852 55.412 56.287 -0.038 0.000 0.916 183 K CB 1.953 34.477 32.500 0.041 0.000 1.039 183 K HN 0.336 nan 8.250 nan 0.000 0.455 184 I N 2.686 123.173 120.570 -0.137 0.000 2.466 184 I HA 0.199 4.369 4.170 -0.000 0.000 0.279 184 I C -1.061 174.995 176.117 -0.103 0.000 1.033 184 I CA -0.691 60.623 61.300 0.024 0.000 1.123 184 I CB 0.348 38.399 38.000 0.085 0.000 1.237 184 I HN 0.526 nan 8.210 nan 0.000 0.460 185 W N 5.766 126.894 121.300 -0.287 0.000 2.375 185 W HA 0.556 5.216 4.660 -0.000 0.000 0.336 185 W C 0.514 176.867 176.519 -0.276 0.000 1.160 185 W CA -0.551 56.565 57.345 -0.381 0.000 1.266 185 W CB 0.977 29.988 29.460 -0.750 0.000 1.195 185 W HN 0.277 nan 8.180 nan 0.000 0.599 186 K N 2.404 122.894 120.400 0.150 0.000 2.507 186 K HA 0.224 4.544 4.320 -0.000 0.000 0.251 186 K C -1.231 175.423 176.600 0.091 0.000 0.943 186 K CA -0.984 55.389 56.287 0.143 0.000 0.794 186 K CB 1.238 33.783 32.500 0.075 0.000 1.188 186 K HN 0.429 nan 8.250 nan 0.000 0.428 187 Y N 3.425 123.583 120.300 -0.236 0.000 2.578 187 Y HA 0.156 4.706 4.550 -0.000 0.000 0.339 187 Y C -0.662 175.083 175.900 -0.257 0.000 1.231 187 Y CA 0.479 58.213 58.100 -0.610 0.000 1.461 187 Y CB 0.595 38.585 38.460 -0.783 0.000 1.323 187 Y HN 0.611 nan 8.280 nan 0.000 0.590 188 N N 2.797 120.910 118.700 -0.979 0.000 2.425 188 N HA 0.132 4.872 4.740 -0.000 0.000 0.289 188 N C -0.189 174.799 175.510 -0.870 0.000 1.074 188 N CA -0.226 52.379 53.050 -0.742 0.000 0.905 188 N CB 2.240 40.536 38.487 -0.318 0.000 1.586 188 N HN 0.737 nan 8.380 nan 0.000 0.490 189 S N 1.606 116.899 115.700 -0.680 0.000 2.368 189 S HA -0.130 4.339 4.470 -0.000 0.000 0.225 189 S C 0.701 175.182 174.600 -0.199 0.000 1.030 189 S CA 1.321 59.293 58.200 -0.380 0.000 0.999 189 S CB -0.010 63.071 63.200 -0.200 0.000 0.844 189 S HN 0.602 nan 8.310 nan 0.000 0.459 190 D N 1.265 121.562 120.400 -0.171 0.000 2.309 190 D HA 0.059 4.699 4.640 -0.000 0.000 0.212 190 D C 1.583 177.837 176.300 -0.075 0.000 0.968 190 D CA 1.008 54.950 54.000 -0.098 0.000 0.882 190 D CB -0.070 40.680 40.800 -0.084 0.000 0.918 190 D HN 0.447 nan 8.370 nan 0.000 0.503 191 A N -0.803 121.956 122.820 -0.102 0.000 2.259 191 A HA 0.068 4.388 4.320 -0.000 0.000 0.213 191 A C 1.183 178.766 177.584 -0.002 0.000 1.209 191 A CA 0.016 52.028 52.037 -0.041 0.000 0.910 191 A CB 0.435 19.418 19.000 -0.028 0.000 0.946 191 A HN -0.086 nan 8.150 nan 0.000 0.497 192 Q N -1.167 118.616 119.800 -0.028 0.000 2.151 192 Q HA -0.206 4.134 4.340 -0.000 0.000 0.161 192 Q C 0.314 176.442 176.000 0.215 0.000 0.610 192 Q CA 2.052 57.923 55.803 0.113 0.000 1.451 192 Q CB -2.197 26.598 28.738 0.094 0.000 1.538 192 Q HN 0.611 nan 8.270 nan 0.000 0.864 193 T N 0.168 114.819 114.554 0.162 0.000 2.812 193 T HA 0.502 4.852 4.350 -0.000 0.000 0.282 193 T C -0.656 174.212 174.700 0.280 0.000 0.990 193 T CA -0.491 61.759 62.100 0.250 0.000 0.960 193 T CB 0.333 69.319 68.868 0.196 0.000 0.948 193 T HN 0.081 nan 8.240 nan 0.000 0.438 194 Y N 3.188 123.655 120.300 0.278 0.000 2.954 194 Y HA 0.019 4.569 4.550 -0.000 0.000 0.351 194 Y C 0.813 176.901 175.900 0.313 0.000 1.282 194 Y CA 0.343 58.612 58.100 0.281 0.000 1.614 194 Y CB -0.125 38.486 38.460 0.250 0.000 1.183 194 Y HN 0.259 nan 8.280 nan 0.000 0.566 195 V N 6.336 126.413 119.914 0.273 0.000 2.406 195 V HA 0.077 4.197 4.120 -0.000 0.000 0.272 195 V C -0.005 176.122 176.094 0.054 0.000 1.043 195 V CA -0.970 61.422 62.300 0.153 0.000 0.915 195 V CB 1.146 32.978 31.823 0.016 0.000 0.988 195 V HN 0.499 nan 8.190 nan 0.000 0.466 196 L N 4.719 125.831 121.223 -0.184 0.000 2.477 196 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 196 L C 0.994 177.636 176.870 -0.380 0.000 1.157 196 L CA 0.976 55.386 54.840 -0.716 0.000 0.889 196 L CB 0.303 41.639 42.059 -1.205 0.000 1.158 196 L HN 0.863 nan 8.230 nan 0.000 0.473 197 E N 1.663 121.676 120.200 -0.311 0.000 2.306 197 E HA 0.201 4.551 4.350 -0.000 0.000 0.201 197 E C -0.352 176.166 176.600 -0.137 0.000 0.874 197 E CA 0.086 56.391 56.400 -0.158 0.000 0.972 197 E CB 0.637 30.302 29.700 -0.058 0.000 0.957 197 E HN 0.693 nan 8.360 nan 0.000 0.492 198 S N -0.212 115.396 115.700 -0.154 0.000 2.541 198 S HA 0.508 4.978 4.470 -0.000 0.000 0.280 198 S C -1.048 173.426 174.600 -0.211 0.000 1.112 198 S CA -0.715 57.423 58.200 -0.103 0.000 0.925 198 S CB 2.176 65.427 63.200 0.084 0.000 1.067 198 S HN 0.046 nan 8.310 nan 0.000 0.479 199 T N 2.847 117.276 114.554 -0.207 0.000 2.900 199 T HA 0.681 5.031 4.350 -0.000 0.000 0.295 199 T C -1.138 173.392 174.700 -0.284 0.000 1.044 199 T CA -0.569 61.382 62.100 -0.249 0.000 0.995 199 T CB 0.874 69.628 68.868 -0.190 0.000 1.072 199 T HN 0.405 nan 8.240 nan 0.000 0.473 200 L N 1.860 122.830 121.223 -0.422 0.000 2.401 200 L HA 0.618 4.958 4.340 -0.000 0.000 0.266 200 L C -0.294 176.357 176.870 -0.366 0.000 0.991 200 L CA -0.924 53.590 54.840 -0.545 0.000 0.818 200 L CB 2.442 43.719 42.059 -1.303 0.000 1.321 200 L HN 0.539 nan 8.230 nan 0.000 0.413 201 E N 0.623 120.734 120.200 -0.150 0.000 2.212 201 E HA 0.646 4.996 4.350 -0.000 0.000 0.268 201 E C 0.131 176.797 176.600 0.110 0.000 0.902 201 E CA -0.303 56.087 56.400 -0.017 0.000 0.779 201 E CB 2.368 32.062 29.700 -0.010 0.000 1.172 201 E HN 0.847 nan 8.360 nan 0.000 0.409 202 G N 2.195 111.024 108.800 0.048 0.000 4.449 202 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.195 202 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.195 202 G C -0.291 174.479 174.900 -0.217 0.000 0.806 202 G CA -0.362 44.710 45.100 -0.046 0.000 0.774 202 G HN 0.441 nan 8.290 nan 0.000 0.508 203 H N 0.731 119.847 119.070 0.077 0.000 2.573 203 H HA 0.552 5.108 4.556 -0.000 0.000 0.351 203 H C 0.430 175.772 175.328 0.022 0.000 1.163 203 H CA 0.262 56.333 56.048 0.039 0.000 1.205 203 H CB 2.090 31.871 29.762 0.032 0.000 1.605 203 H HN 0.134 nan 8.280 nan 0.000 0.525 204 S N 0.372 116.170 115.700 0.162 0.000 2.575 204 S HA 0.164 4.634 4.470 -0.000 0.000 0.237 204 S C 0.062 174.722 174.600 0.101 0.000 0.975 204 S CA -0.434 57.824 58.200 0.097 0.000 0.960 204 S CB 0.364 63.604 63.200 0.068 0.000 0.822 204 S HN 0.603 nan 8.310 nan 0.000 0.472 205 D N -0.293 120.179 120.400 0.120 0.000 2.685 205 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 205 D C -1.490 174.918 176.300 0.180 0.000 1.233 205 D CA -0.500 53.601 54.000 0.169 0.000 0.760 205 D CB 0.685 41.560 40.800 0.125 0.000 1.410 205 D HN 0.109 nan 8.370 nan 0.000 0.439 206 W N 1.832 123.102 121.300 -0.051 0.000 2.505 206 W HA -0.055 4.605 4.660 -0.000 0.000 0.358 206 W C 0.833 177.280 176.519 -0.119 0.000 0.929 206 W CA 0.004 57.305 57.345 -0.073 0.000 0.983 206 W CB -0.630 28.801 29.460 -0.049 0.000 1.057 206 W HN 0.051 nan 8.180 nan 0.000 0.582 207 V N 6.899 126.788 119.914 -0.043 0.000 2.399 207 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 207 V C 1.974 178.032 176.094 -0.060 0.000 1.089 207 V CA -0.161 62.057 62.300 -0.137 0.000 1.196 207 V CB -0.342 31.410 31.823 -0.118 0.000 1.221 207 V HN 0.470 nan 8.190 nan 0.000 0.482 208 R N 2.188 122.669 120.500 -0.033 0.000 2.223 208 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 208 R C 0.723 177.031 176.300 0.014 0.000 1.105 208 R CA 1.664 57.788 56.100 0.039 0.000 0.880 208 R CB -0.173 30.163 30.300 0.059 0.000 0.853 208 R HN 0.720 nan 8.270 nan 0.000 0.429 209 D N -0.755 119.631 120.400 -0.022 0.000 2.457 209 D HA 0.379 5.019 4.640 -0.000 0.000 0.240 209 D C -1.188 175.104 176.300 -0.014 0.000 1.041 209 D CA -0.564 53.431 54.000 -0.008 0.000 0.861 209 D CB 1.965 42.762 40.800 -0.006 0.000 1.394 209 D HN -0.030 nan 8.370 nan 0.000 0.473 210 V N -0.513 119.421 119.914 0.033 0.000 2.789 210 V HA 1.026 5.146 4.120 -0.000 0.000 0.311 210 V C -0.910 175.265 176.094 0.135 0.000 1.073 210 V CA -0.926 61.419 62.300 0.075 0.000 0.921 210 V CB 1.222 33.099 31.823 0.091 0.000 1.009 210 V HN 0.725 nan 8.190 nan 0.000 0.426 211 A N 3.748 126.683 122.820 0.192 0.000 2.486 211 A HA 0.765 5.085 4.320 -0.000 0.000 0.300 211 A C -1.432 176.524 177.584 0.621 0.000 1.048 211 A CA -0.498 51.745 52.037 0.344 0.000 0.696 211 A CB 1.853 20.961 19.000 0.179 0.000 1.278 211 A HN 1.192 nan 8.150 nan 0.000 0.405 212 W N 1.750 123.341 121.300 0.485 0.000 2.516 212 W HA 0.653 5.313 4.660 -0.000 0.000 0.343 212 W C -0.066 176.709 176.519 0.428 0.000 1.094 212 W CA -0.379 57.234 57.345 0.446 0.000 1.250 212 W CB 2.125 31.800 29.460 0.359 0.000 1.308 212 W HN 0.677 nan 8.180 nan 0.000 0.588 213 S N 4.473 120.477 115.700 0.506 0.000 2.525 213 S HA 0.428 4.898 4.470 -0.000 0.000 0.290 213 S C -1.823 172.934 174.600 0.261 0.000 1.152 213 S CA -1.541 56.648 58.200 -0.019 0.000 1.072 213 S CB 1.485 64.111 63.200 -0.957 0.000 1.027 213 S HN 0.296 nan 8.310 nan 0.000 0.500 214 P HA 0.126 nan 4.420 nan 0.000 0.235 214 P C -0.447 176.929 177.300 0.126 0.000 1.725 214 P CA -0.033 63.173 63.100 0.176 0.000 0.894 214 P CB -0.579 31.227 31.700 0.176 0.000 1.704 215 T N -0.067 114.566 114.554 0.132 0.000 2.947 215 T HA 0.236 4.586 4.350 -0.000 0.000 0.337 215 T C 0.358 175.160 174.700 0.169 0.000 1.139 215 T CA -0.407 61.760 62.100 0.112 0.000 0.992 215 T CB 0.004 68.899 68.868 0.044 0.000 1.043 215 T HN -0.202 nan 8.240 nan 0.000 0.498 216 V N 7.361 127.356 119.914 0.134 0.000 3.111 216 V HA 0.222 4.342 4.120 -0.000 0.000 0.381 216 V C 0.889 177.054 176.094 0.118 0.000 1.387 216 V CA -0.082 62.297 62.300 0.131 0.000 1.550 216 V CB -1.266 30.617 31.823 0.101 0.000 1.305 216 V HN 0.694 nan 8.190 nan 0.000 0.494 217 L N -0.144 121.165 121.223 0.143 0.000 2.687 217 L HA 0.451 4.791 4.340 -0.000 0.000 0.252 217 L C 1.621 178.568 176.870 0.129 0.000 1.115 217 L CA -0.359 54.557 54.840 0.127 0.000 0.893 217 L CB 1.444 43.584 42.059 0.135 0.000 1.670 217 L HN 0.174 nan 8.230 nan 0.000 0.531 218 L N 0.273 121.562 121.223 0.109 0.000 2.040 218 L HA -0.270 4.070 4.340 -0.000 0.000 0.228 218 L C 1.633 178.533 176.870 0.050 0.000 1.092 218 L CA 2.175 57.059 54.840 0.074 0.000 0.805 218 L CB -0.735 41.363 42.059 0.066 0.000 0.905 218 L HN 0.693 nan 8.230 nan 0.000 0.443 219 R N -1.482 119.045 120.500 0.047 0.000 3.151 219 R HA 0.576 4.916 4.340 -0.000 0.000 0.231 219 R C -0.825 175.446 176.300 -0.049 0.000 1.511 219 R CA -0.776 55.276 56.100 -0.080 0.000 1.047 219 R CB 1.217 31.364 30.300 -0.254 0.000 1.565 219 R HN -0.178 nan 8.270 nan 0.000 0.513 220 S N -0.141 115.452 115.700 -0.179 0.000 2.502 220 S HA 0.508 4.978 4.470 -0.000 0.000 0.304 220 S C -1.610 172.893 174.600 -0.161 0.000 1.097 220 S CA -0.558 57.655 58.200 0.022 0.000 1.045 220 S CB 0.793 64.110 63.200 0.195 0.000 1.019 220 S HN 0.374 nan 8.310 nan 0.000 0.481 221 Y N 1.877 122.191 120.300 0.023 0.000 2.446 221 Y HA 0.714 5.264 4.550 -0.000 0.000 0.338 221 Y C -0.115 175.767 175.900 -0.029 0.000 1.055 221 Y CA -1.223 56.872 58.100 -0.009 0.000 1.101 221 Y CB 1.055 39.369 38.460 -0.242 0.000 1.221 221 Y HN 0.384 nan 8.280 nan 0.000 0.460 222 L N 2.624 124.073 121.223 0.377 0.000 2.541 222 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 222 L C -0.877 176.283 176.870 0.483 0.000 0.966 222 L CA -1.020 54.078 54.840 0.430 0.000 0.871 222 L CB 1.861 43.930 42.059 0.016 0.000 1.232 222 L HN 0.769 nan 8.230 nan 0.000 0.408 223 A N 2.065 125.157 122.820 0.453 0.000 2.280 223 A HA 0.628 4.948 4.320 -0.000 0.000 0.320 223 A C 0.234 177.799 177.584 -0.031 0.000 1.366 223 A CA -0.414 51.613 52.037 -0.016 0.000 0.938 223 A CB 0.563 19.227 19.000 -0.559 0.000 1.157 223 A HN 0.630 nan 8.150 nan 0.000 0.536 224 S N 2.482 118.234 115.700 0.086 0.000 2.423 224 S HA 0.520 4.990 4.470 -0.000 0.000 0.317 224 S C -0.117 174.477 174.600 -0.010 0.000 1.065 224 S CA -0.599 57.676 58.200 0.124 0.000 1.111 224 S CB 0.754 64.190 63.200 0.392 0.000 0.968 224 S HN 0.469 nan 8.310 nan 0.000 0.474 225 V N 2.982 122.798 119.914 -0.162 0.000 2.953 225 V HA 0.670 4.790 4.120 -0.000 0.000 0.304 225 V C 0.611 176.487 176.094 -0.364 0.000 1.073 225 V CA 0.047 62.184 62.300 -0.272 0.000 1.064 225 V CB 1.718 33.371 31.823 -0.283 0.000 1.047 225 V HN 1.035 nan 8.190 nan 0.000 0.478 226 S N 1.184 116.639 115.700 -0.408 0.000 2.840 226 S HA 0.375 4.845 4.470 -0.000 0.000 0.307 226 S C 0.306 174.743 174.600 -0.273 0.000 1.180 226 S CA -0.282 57.679 58.200 -0.399 0.000 0.846 226 S CB 1.886 64.679 63.200 -0.678 0.000 1.233 226 S HN 0.688 nan 8.310 nan 0.000 0.548 227 Q N 0.755 120.452 119.800 -0.171 0.000 2.250 227 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 227 Q C 0.948 176.872 176.000 -0.127 0.000 0.941 227 Q CA 1.850 57.558 55.803 -0.158 0.000 0.872 227 Q CB -0.131 28.587 28.738 -0.033 0.000 0.965 227 Q HN 0.757 nan 8.270 nan 0.000 0.480 228 D N -0.185 120.180 120.400 -0.058 0.000 2.379 228 D HA -0.136 4.504 4.640 -0.000 0.000 0.243 228 D C -0.426 175.870 176.300 -0.007 0.000 1.088 228 D CA 0.207 54.201 54.000 -0.010 0.000 0.925 228 D CB -0.260 40.571 40.800 0.051 0.000 0.888 228 D HN 0.239 nan 8.370 nan 0.000 0.529 229 R N -0.538 119.927 120.500 -0.058 0.000 3.422 229 R HA -0.134 4.206 4.340 -0.000 0.000 0.267 229 R C -0.334 176.078 176.300 0.186 0.000 1.074 229 R CA 1.112 57.221 56.100 0.016 0.000 0.718 229 R CB -2.699 27.632 30.300 0.052 0.000 1.157 229 R HN 0.560 nan 8.270 nan 0.000 0.440 230 T N -3.910 110.702 114.554 0.096 0.000 2.901 230 T HA 0.615 4.965 4.350 -0.000 0.000 0.293 230 T C -0.415 174.328 174.700 0.072 0.000 1.084 230 T CA -0.751 61.452 62.100 0.171 0.000 1.008 230 T CB 2.647 71.606 68.868 0.151 0.000 1.170 230 T HN 0.253 nan 8.240 nan 0.000 0.509 231 C N 2.641 121.971 119.300 0.050 0.000 2.547 231 C HA 0.645 5.105 4.460 -0.000 0.000 0.327 231 C C -0.513 174.395 174.990 -0.136 0.000 1.076 231 C CA -0.823 58.136 59.018 -0.098 0.000 1.390 231 C CB -1.765 25.796 27.740 -0.299 0.000 1.918 231 C HN 0.875 nan 8.230 nan 0.000 0.438 232 I N 6.138 126.654 120.570 -0.089 0.000 2.396 232 I HA 0.397 4.566 4.170 -0.000 0.000 0.292 232 I C -0.056 175.747 176.117 -0.524 0.000 0.999 232 I CA -0.153 60.909 61.300 -0.397 0.000 1.310 232 I CB 1.312 38.943 38.000 -0.614 0.000 1.404 232 I HN 0.498 nan 8.210 nan 0.000 0.496 233 I N 5.516 125.739 120.570 -0.579 0.000 2.354 233 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 233 I C -1.045 174.845 176.117 -0.379 0.000 1.007 233 I CA -0.364 60.719 61.300 -0.362 0.000 1.167 233 I CB 0.765 38.622 38.000 -0.239 0.000 1.320 233 I HN 0.508 nan 8.210 nan 0.000 0.458 234 W N 5.623 126.969 121.300 0.076 0.000 2.318 234 W HA 0.290 4.950 4.660 -0.000 0.000 0.362 234 W C 0.638 177.370 176.519 0.354 0.000 0.978 234 W CA -0.766 56.664 57.345 0.142 0.000 1.509 234 W CB 0.660 30.008 29.460 -0.185 0.000 1.437 234 W HN 0.370 nan 8.180 nan 0.000 0.361 235 T N 0.042 114.827 114.554 0.385 0.000 2.738 235 T HA 0.275 4.625 4.350 -0.000 0.000 0.298 235 T C -0.378 174.357 174.700 0.057 0.000 0.962 235 T CA -0.772 61.413 62.100 0.143 0.000 0.972 235 T CB 1.289 70.169 68.868 0.021 0.000 0.928 235 T HN 0.428 nan 8.240 nan 0.000 0.474 236 Q N 3.489 123.183 119.800 -0.177 0.000 2.303 236 Q HA 0.183 4.523 4.340 -0.000 0.000 0.257 236 Q C 0.281 176.067 176.000 -0.356 0.000 0.941 236 Q CA -0.816 54.676 55.803 -0.519 0.000 0.931 236 Q CB 0.900 28.774 28.738 -1.440 0.000 1.215 236 Q HN 0.735 nan 8.270 nan 0.000 0.437 237 D N 3.242 123.495 120.400 -0.246 0.000 2.205 237 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 237 D C 0.492 176.697 176.300 -0.157 0.000 1.002 237 D CA 1.868 55.770 54.000 -0.164 0.000 0.848 237 D CB 0.055 40.783 40.800 -0.119 0.000 0.975 237 D HN 0.730 nan 8.370 nan 0.000 0.449 238 N N -0.824 117.772 118.700 -0.173 0.000 3.587 238 N HA 0.028 4.768 4.740 -0.000 0.000 0.339 238 N C 0.113 175.535 175.510 -0.146 0.000 1.636 238 N CA -0.544 52.432 53.050 -0.123 0.000 0.788 238 N CB 0.541 38.989 38.487 -0.065 0.000 2.205 238 N HN -0.124 nan 8.380 nan 0.000 0.600 239 E N -0.069 120.087 120.200 -0.074 0.000 2.510 239 E HA -0.077 4.273 4.350 -0.000 0.000 0.202 239 E C 0.501 177.054 176.600 -0.078 0.000 1.072 239 E CA 0.975 57.343 56.400 -0.054 0.000 0.883 239 E CB 0.082 29.778 29.700 -0.006 0.000 0.818 239 E HN 0.437 nan 8.360 nan 0.000 0.548 240 Q N -0.370 119.366 119.800 -0.106 0.000 2.243 240 Q HA 0.157 4.497 4.340 -0.000 0.000 0.167 240 Q C 0.951 176.872 176.000 -0.131 0.000 0.619 240 Q CA 0.043 55.789 55.803 -0.095 0.000 0.745 240 Q CB -0.196 28.505 28.738 -0.063 0.000 1.071 240 Q HN 0.177 nan 8.270 nan 0.000 0.502 241 G N 4.773 113.500 108.800 -0.121 0.000 2.093 241 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.257 241 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.257 241 G C -2.240 172.545 174.900 -0.193 0.000 1.004 241 G CA -0.496 44.532 45.100 -0.121 0.000 0.949 241 G HN 0.122 nan 8.290 nan 0.000 0.400 242 P HA -0.049 nan 4.420 nan 0.000 0.270 242 P C 0.277 177.489 177.300 -0.145 0.000 1.221 242 P CA -0.289 62.717 63.100 -0.156 0.000 0.788 242 P CB 0.607 32.317 31.700 0.017 0.000 0.904 243 W N 0.745 122.078 121.300 0.055 0.000 2.131 243 W HA 0.070 4.730 4.660 -0.000 0.000 0.357 243 W C 0.929 177.544 176.519 0.160 0.000 1.312 243 W CA 0.300 57.724 57.345 0.131 0.000 1.334 243 W CB -0.422 29.189 29.460 0.253 0.000 1.238 243 W HN 0.183 nan 8.180 nan 0.000 0.626 244 K N 1.508 122.143 120.400 0.392 0.000 2.535 244 K HA 0.224 4.544 4.320 -0.000 0.000 0.253 244 K C -0.538 176.108 176.600 0.076 0.000 0.953 244 K CA -1.136 55.270 56.287 0.199 0.000 0.863 244 K CB 1.745 34.309 32.500 0.105 0.000 1.111 244 K HN 0.241 nan 8.250 nan 0.000 0.431 245 K N 1.473 121.853 120.400 -0.034 0.000 2.401 245 K HA 0.115 4.435 4.320 -0.000 0.000 0.278 245 K C -0.733 175.716 176.600 -0.251 0.000 1.018 245 K CA 0.624 56.676 56.287 -0.391 0.000 0.981 245 K CB 0.503 32.840 32.500 -0.272 0.000 0.933 245 K HN 0.486 nan 8.250 nan 0.000 0.477 246 T N 4.816 119.170 114.554 -0.334 0.000 3.365 246 T HA 0.159 4.509 4.350 -0.000 0.000 0.290 246 T C -0.487 174.108 174.700 -0.174 0.000 0.941 246 T CA -0.667 61.347 62.100 -0.144 0.000 1.522 246 T CB -0.038 68.846 68.868 0.026 0.000 0.865 246 T HN 0.470 nan 8.240 nan 0.000 0.572 247 L N 3.331 124.444 121.223 -0.184 0.000 2.737 247 L HA -0.022 4.318 4.340 -0.000 0.000 0.275 247 L C 1.917 178.714 176.870 -0.122 0.000 1.179 247 L CA -0.352 54.390 54.840 -0.164 0.000 0.970 247 L CB -0.009 41.978 42.059 -0.121 0.000 1.268 247 L HN 0.478 nan 8.230 nan 0.000 0.485 248 L N 4.479 125.593 121.223 -0.181 0.000 2.071 248 L HA -0.260 4.080 4.340 -0.000 0.000 0.244 248 L C 1.257 178.053 176.870 -0.122 0.000 1.107 248 L CA 2.208 56.924 54.840 -0.207 0.000 0.838 248 L CB -0.229 41.564 42.059 -0.444 0.000 0.936 248 L HN 0.768 nan 8.230 nan 0.000 0.445 249 K N -0.915 119.346 120.400 -0.232 0.000 2.208 249 K HA 0.337 4.657 4.320 -0.000 0.000 0.247 249 K C -0.088 176.414 176.600 -0.162 0.000 0.953 249 K CA -0.511 55.683 56.287 -0.155 0.000 0.837 249 K CB 1.177 33.555 32.500 -0.203 0.000 1.131 249 K HN 0.200 nan 8.250 nan 0.000 0.431 250 E N 1.010 121.148 120.200 -0.104 0.000 2.320 250 E HA 0.031 4.381 4.350 -0.000 0.000 0.189 250 E C -0.833 175.698 176.600 -0.115 0.000 1.100 250 E CA 0.166 56.509 56.400 -0.094 0.000 1.009 250 E CB 0.222 29.890 29.700 -0.053 0.000 1.145 250 E HN 0.482 nan 8.360 nan 0.000 0.454 251 E N 0.536 120.622 120.200 -0.189 0.000 2.369 251 E HA 0.293 4.643 4.350 -0.000 0.000 0.270 251 E C -0.781 175.641 176.600 -0.297 0.000 0.909 251 E CA -0.804 55.479 56.400 -0.196 0.000 0.775 251 E CB 1.879 31.471 29.700 -0.179 0.000 1.270 251 E HN -0.080 nan 8.360 nan 0.000 0.445 252 K N 1.201 121.485 120.400 -0.193 0.000 2.237 252 K HA 0.273 4.593 4.320 -0.000 0.000 0.270 252 K C -0.685 175.795 176.600 -0.200 0.000 1.015 252 K CA -0.254 55.951 56.287 -0.137 0.000 0.949 252 K CB 0.453 32.929 32.500 -0.041 0.000 0.976 252 K HN 0.246 nan 8.250 nan 0.000 0.472 253 F N 3.206 123.106 119.950 -0.084 0.000 2.429 253 F HA 0.125 4.652 4.527 -0.000 0.000 0.348 253 F C -0.948 174.809 175.800 -0.072 0.000 1.109 253 F CA -2.171 55.787 58.000 -0.070 0.000 1.232 253 F CB 0.294 39.234 39.000 -0.101 0.000 1.157 253 F HN 0.479 nan 8.300 nan 0.000 0.564 254 P HA -0.177 nan 4.420 nan 0.000 0.235 254 P C -0.571 176.737 177.300 0.013 0.000 1.166 254 P CA 1.295 64.418 63.100 0.037 0.000 0.760 254 P CB -0.020 31.704 31.700 0.039 0.000 0.815 255 D N -2.897 117.502 120.400 -0.001 0.000 2.842 255 D HA 0.077 4.717 4.640 -0.000 0.000 0.248 255 D C -0.899 175.282 176.300 -0.199 0.000 1.140 255 D CA -0.580 53.371 54.000 -0.081 0.000 0.728 255 D CB 0.886 41.645 40.800 -0.068 0.000 1.595 255 D HN -0.372 nan 8.370 nan 0.000 0.450 256 V N 2.493 122.223 119.914 -0.308 0.000 2.902 256 V HA 0.003 4.123 4.120 -0.000 0.000 0.297 256 V C 0.542 176.120 176.094 -0.861 0.000 1.230 256 V CA 0.566 62.545 62.300 -0.536 0.000 1.344 256 V CB -0.157 31.276 31.823 -0.650 0.000 0.889 256 V HN 0.388 nan 8.190 nan 0.000 0.515 257 L N 3.620 124.382 121.223 -0.768 0.000 2.343 257 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 257 L C 0.330 176.770 176.870 -0.717 0.000 1.056 257 L CA -0.151 54.237 54.840 -0.753 0.000 0.804 257 L CB 1.403 43.101 42.059 -0.602 0.000 1.203 257 L HN 0.743 nan 8.230 nan 0.000 0.440 258 W N 0.156 121.350 121.300 -0.177 0.000 3.653 258 W HA 0.253 4.913 4.660 -0.000 0.000 0.226 258 W C 0.822 177.251 176.519 -0.150 0.000 0.999 258 W CA -0.559 56.695 57.345 -0.151 0.000 2.473 258 W CB 0.182 29.568 29.460 -0.124 0.000 1.228 258 W HN 0.243 nan 8.180 nan 0.000 0.616 259 R N 1.132 121.709 120.500 0.129 0.000 2.532 259 R HA 0.637 4.977 4.340 -0.000 0.000 0.272 259 R C -0.734 175.512 176.300 -0.090 0.000 1.032 259 R CA -0.342 55.768 56.100 0.017 0.000 1.089 259 R CB 1.087 31.409 30.300 0.036 0.000 1.098 259 R HN 0.109 nan 8.270 nan 0.000 0.526 260 A N 0.904 123.655 122.820 -0.116 0.000 2.684 260 A HA 0.287 4.607 4.320 -0.000 0.000 0.289 260 A C -0.816 176.617 177.584 -0.251 0.000 1.139 260 A CA -0.398 51.498 52.037 -0.236 0.000 0.793 260 A CB 1.128 19.957 19.000 -0.285 0.000 1.334 260 A HN 0.476 nan 8.150 nan 0.000 0.408 261 S N 1.449 117.018 115.700 -0.219 0.000 2.482 261 S HA 0.731 5.201 4.470 -0.000 0.000 0.303 261 S C -0.684 173.833 174.600 -0.139 0.000 1.091 261 S CA -0.350 57.778 58.200 -0.121 0.000 1.057 261 S CB 0.512 63.720 63.200 0.014 0.000 1.031 261 S HN 0.548 nan 8.310 nan 0.000 0.485 262 W N 2.445 123.811 121.300 0.111 0.000 2.283 262 W HA 0.500 5.160 4.660 -0.000 0.000 0.341 262 W C 0.843 177.425 176.519 0.106 0.000 1.206 262 W CA -0.699 56.715 57.345 0.114 0.000 1.294 262 W CB 0.949 30.501 29.460 0.153 0.000 1.154 262 W HN 0.716 nan 8.180 nan 0.000 0.613 263 S N 0.919 116.864 115.700 0.408 0.000 2.651 263 S HA 0.458 4.928 4.470 -0.000 0.000 0.291 263 S C 0.346 175.067 174.600 0.201 0.000 1.141 263 S CA -0.764 57.578 58.200 0.235 0.000 1.027 263 S CB 1.083 64.390 63.200 0.178 0.000 1.043 263 S HN 0.546 nan 8.310 nan 0.000 0.530 264 L N 1.254 122.554 121.223 0.128 0.000 1.960 264 L HA 0.125 4.465 4.340 -0.000 0.000 0.209 264 L C 1.744 178.656 176.870 0.070 0.000 1.090 264 L CA 0.865 55.760 54.840 0.093 0.000 0.759 264 L CB -0.671 41.414 42.059 0.044 0.000 0.892 264 L HN 0.736 nan 8.230 nan 0.000 0.436 265 S N -0.413 115.313 115.700 0.044 0.000 2.405 265 S HA 0.427 4.897 4.470 -0.000 0.000 0.291 265 S C 0.506 175.133 174.600 0.045 0.000 1.137 265 S CA 0.353 58.572 58.200 0.032 0.000 1.061 265 S CB 0.080 63.286 63.200 0.011 0.000 1.001 265 S HN 0.618 nan 8.310 nan 0.000 0.507 266 G N 4.483 113.311 108.800 0.046 0.000 2.425 266 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.177 266 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.177 266 G C 0.352 175.297 174.900 0.076 0.000 0.999 266 G CA -0.022 45.112 45.100 0.057 0.000 0.723 266 G HN 0.929 nan 8.290 nan 0.000 0.491 267 N N -0.589 118.151 118.700 0.067 0.000 2.686 267 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 267 N C 0.424 176.108 175.510 0.289 0.000 1.082 267 N CA 1.080 54.154 53.050 0.039 0.000 0.725 267 N CB -0.936 37.439 38.487 -0.186 0.000 1.009 267 N HN 0.856 nan 8.380 nan 0.000 0.545 268 V N 0.080 120.197 119.914 0.338 0.000 2.953 268 V HA 0.421 4.541 4.120 -0.000 0.000 0.304 268 V C 0.600 176.998 176.094 0.507 0.000 1.073 268 V CA -0.488 62.050 62.300 0.397 0.000 1.064 268 V CB 1.474 33.441 31.823 0.240 0.000 1.047 268 V HN 0.254 nan 8.190 nan 0.000 0.478 269 L N 2.874 124.317 121.223 0.366 0.000 2.362 269 L HA 0.856 5.196 4.340 -0.000 0.000 0.275 269 L C -0.156 176.752 176.870 0.063 0.000 0.998 269 L CA -0.250 54.613 54.840 0.037 0.000 0.820 269 L CB 1.432 43.307 42.059 -0.307 0.000 1.270 269 L HN 0.757 nan 8.230 nan 0.000 0.415 270 A N 5.922 128.719 122.820 -0.039 0.000 2.318 270 A HA 0.797 5.117 4.320 -0.000 0.000 0.324 270 A C -1.365 176.182 177.584 -0.063 0.000 1.170 270 A CA -0.502 51.545 52.037 0.015 0.000 0.810 270 A CB 0.803 19.816 19.000 0.021 0.000 1.198 270 A HN 0.696 nan 8.150 nan 0.000 0.484 271 L N 2.290 123.506 121.223 -0.011 0.000 2.342 271 L HA 0.318 4.658 4.340 -0.000 0.000 0.276 271 L C 0.016 176.840 176.870 -0.076 0.000 0.997 271 L CA -0.408 54.361 54.840 -0.117 0.000 0.838 271 L CB 2.091 44.011 42.059 -0.231 0.000 1.224 271 L HN 0.669 nan 8.230 nan 0.000 0.416 272 S N 2.317 117.975 115.700 -0.070 0.000 3.869 272 S HA 0.225 4.695 4.470 -0.000 0.000 0.241 272 S C 0.697 175.270 174.600 -0.046 0.000 1.363 272 S CA -0.526 57.671 58.200 -0.005 0.000 0.894 272 S CB 0.310 63.544 63.200 0.057 0.000 1.519 272 S HN 0.741 nan 8.310 nan 0.000 0.470 273 G N 0.999 109.725 108.800 -0.124 0.000 2.442 273 G HA2 0.418 4.378 3.960 -0.000 0.000 0.249 273 G HA3 0.418 4.378 3.960 -0.000 0.000 0.249 273 G C 0.836 175.648 174.900 -0.147 0.000 1.263 273 G CA -0.780 44.173 45.100 -0.245 0.000 0.846 273 G HN 0.629 nan 8.290 nan 0.000 0.555 274 G N 0.671 109.254 108.800 -0.362 0.000 3.337 274 G HA2 0.109 4.069 3.960 -0.000 0.000 0.226 274 G HA3 0.109 4.069 3.960 -0.000 0.000 0.226 274 G C 0.515 175.422 174.900 0.012 0.000 1.295 274 G CA 0.369 45.419 45.100 -0.083 0.000 1.427 274 G HN 0.698 nan 8.290 nan 0.000 0.535 275 D N -1.059 119.345 120.400 0.006 0.000 2.479 275 D HA 0.093 4.733 4.640 -0.000 0.000 0.218 275 D C 0.683 177.011 176.300 0.046 0.000 1.177 275 D CA -0.665 53.353 54.000 0.030 0.000 0.830 275 D CB 0.214 41.032 40.800 0.030 0.000 1.014 275 D HN 0.166 nan 8.370 nan 0.000 0.503 276 N N -0.569 118.164 118.700 0.056 0.000 2.993 276 N HA -0.157 4.583 4.740 -0.000 0.000 0.207 276 N C -0.371 175.165 175.510 0.042 0.000 0.916 276 N CA 1.277 54.356 53.050 0.048 0.000 1.033 276 N CB -0.738 37.773 38.487 0.039 0.000 1.028 276 N HN 0.340 nan 8.380 nan 0.000 0.565 277 K N -0.392 120.036 120.400 0.046 0.000 2.556 277 K HA 0.708 5.027 4.320 -0.000 0.000 0.274 277 K C -1.729 174.901 176.600 0.049 0.000 0.966 277 K CA -0.661 55.652 56.287 0.043 0.000 0.865 277 K CB 1.719 34.243 32.500 0.041 0.000 1.444 277 K HN -0.131 nan 8.250 nan 0.000 0.433 278 V N 2.873 122.814 119.914 0.046 0.000 2.370 278 V HA 0.413 4.533 4.120 -0.000 0.000 0.283 278 V C 0.089 176.229 176.094 0.076 0.000 1.023 278 V CA -0.525 61.807 62.300 0.052 0.000 0.857 278 V CB 0.793 32.639 31.823 0.038 0.000 0.985 278 V HN 0.942 nan 8.190 nan 0.000 0.443 279 T N 3.447 118.086 114.554 0.142 0.000 2.828 279 T HA 0.702 5.052 4.350 -0.000 0.000 0.290 279 T C -0.479 174.327 174.700 0.177 0.000 1.019 279 T CA -0.522 61.698 62.100 0.200 0.000 1.031 279 T CB 0.983 70.203 68.868 0.588 0.000 1.001 279 T HN 0.383 nan 8.240 nan 0.000 0.531 280 L N 1.432 122.635 121.223 -0.034 0.000 2.441 280 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 280 L C -1.491 175.287 176.870 -0.153 0.000 0.973 280 L CA -0.789 54.068 54.840 0.029 0.000 0.842 280 L CB 1.555 43.615 42.059 0.001 0.000 1.239 280 L HN 0.743 nan 8.230 nan 0.000 0.406 281 W N 3.804 125.176 121.300 0.119 0.000 2.532 281 W HA 0.587 5.247 4.660 -0.000 0.000 0.321 281 W C -0.285 176.462 176.519 0.381 0.000 1.037 281 W CA -0.781 56.697 57.345 0.222 0.000 1.220 281 W CB 1.497 31.080 29.460 0.205 0.000 1.361 281 W HN 0.261 nan 8.180 nan 0.000 0.468 282 K N 0.986 121.696 120.400 0.518 0.000 2.267 282 K HA 0.626 4.946 4.320 -0.000 0.000 0.246 282 K C -0.726 176.034 176.600 0.266 0.000 0.954 282 K CA -1.020 55.530 56.287 0.438 0.000 0.824 282 K CB 2.667 35.278 32.500 0.186 0.000 1.167 282 K HN 0.489 nan 8.250 nan 0.000 0.431 283 E N 1.899 121.981 120.200 -0.197 0.000 2.283 283 E HA 0.065 4.415 4.350 -0.000 0.000 0.278 283 E C -0.871 175.504 176.600 -0.376 0.000 1.027 283 E CA -0.585 55.308 56.400 -0.846 0.000 0.843 283 E CB 0.789 29.566 29.700 -1.537 0.000 1.062 283 E HN 0.712 nan 8.360 nan 0.000 0.401 284 N N 2.536 121.052 118.700 -0.307 0.000 2.671 284 N HA 0.162 4.902 4.740 -0.000 0.000 0.303 284 N C 0.211 175.633 175.510 -0.147 0.000 1.277 284 N CA -0.617 52.337 53.050 -0.159 0.000 0.933 284 N CB 0.295 38.730 38.487 -0.087 0.000 1.190 284 N HN 0.354 nan 8.380 nan 0.000 0.600 285 L N -0.730 120.441 121.223 -0.086 0.000 2.549 285 L HA 0.061 4.401 4.340 -0.000 0.000 0.229 285 L C 1.734 178.571 176.870 -0.056 0.000 1.158 285 L CA 1.100 55.903 54.840 -0.063 0.000 0.842 285 L CB -0.729 41.306 42.059 -0.039 0.000 0.952 285 L HN 0.621 nan 8.230 nan 0.000 0.452 286 E N -0.075 120.087 120.200 -0.064 0.000 2.481 286 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 286 E C 1.851 178.418 176.600 -0.054 0.000 1.047 286 E CA 0.723 57.097 56.400 -0.043 0.000 0.867 286 E CB 0.199 29.883 29.700 -0.027 0.000 0.858 286 E HN 0.450 nan 8.360 nan 0.000 0.513 287 G N 1.611 110.345 108.800 -0.110 0.000 2.267 287 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 287 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 287 G C 0.416 175.198 174.900 -0.197 0.000 0.998 287 G CA 0.751 45.778 45.100 -0.122 0.000 0.620 287 G HN 0.283 nan 8.290 nan 0.000 0.529 288 K N -0.539 119.777 120.400 -0.140 0.000 2.098 288 K HA 0.516 4.836 4.320 -0.000 0.000 0.257 288 K C -0.373 176.121 176.600 -0.177 0.000 0.999 288 K CA -0.641 55.627 56.287 -0.032 0.000 0.924 288 K CB 0.734 33.275 32.500 0.069 0.000 1.028 288 K HN 0.204 nan 8.250 nan 0.000 0.466 289 W N 0.975 122.379 121.300 0.173 0.000 2.449 289 W HA 0.379 5.039 4.660 -0.000 0.000 0.331 289 W C 0.080 176.797 176.519 0.331 0.000 1.119 289 W CA -0.372 57.127 57.345 0.258 0.000 1.240 289 W CB 0.846 30.491 29.460 0.309 0.000 1.251 289 W HN 0.519 nan 8.180 nan 0.000 0.576 290 E N 3.335 123.811 120.200 0.459 0.000 2.317 290 E HA 0.403 4.753 4.350 -0.000 0.000 0.270 290 E C -2.466 174.144 176.600 0.018 0.000 0.885 290 E CA -2.642 53.905 56.400 0.245 0.000 0.760 290 E CB 2.477 32.234 29.700 0.095 0.000 1.227 290 E HN 0.008 nan 8.360 nan 0.000 0.434 291 P HA 0.195 nan 4.420 nan 0.000 0.276 291 P C -1.403 175.708 177.300 -0.315 0.000 1.230 291 P CA -0.091 62.589 63.100 -0.700 0.000 0.776 291 P CB 1.324 32.480 31.700 -0.907 0.000 0.888 292 A N 2.205 124.870 122.820 -0.259 0.000 2.454 292 A HA 0.940 5.260 4.320 -0.000 0.000 0.302 292 A C -0.123 177.393 177.584 -0.114 0.000 1.079 292 A CA -0.250 51.712 52.037 -0.125 0.000 0.731 292 A CB 1.765 20.738 19.000 -0.045 0.000 1.299 292 A HN 0.815 nan 8.150 nan 0.000 0.413 293 G N 0.000 108.756 108.800 -0.073 0.000 5.446 293 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 293 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925