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 1gyr_1_A DATA FIRST_RESID 23 DATA SEQUENCE MITAQAVLYT QHGEPKDVLF TQSFEIDDDN LAPNEVIVKT LGSPVNPSDI DATA SEQUENCE NQIQGVNPSK PAKTTGFGTT EPAAPCGNEG LFEVIKVGSN VSSLEAGDWV DATA SEQUENCE IPSHVNFGTW RTHALGNDDD FIKLPNPAQS KANGKPNGLT INQGATISVN DATA SEQUENCE PLTAYLMLTH YVKLTPGKDW FIQNGGTSAV GKYASQIGKL LNFNSISVIR DATA SEQUENCE DRPNLDEVVA SLKELGATQV ITEDQNNSRE FGPTIKEWIK QSGGEAKLAL DATA SEQUENCE NCVGGKSSTG IARKLNNNGL MLTYGGMSFQ PVTIPTSLYI FKNFTSAGFW DATA SEQUENCE VTELLKNNKE LKTSTLNQII AWYEEGKLTD AKSIETLYDG TKPLHELYQD DATA SEQUENCE GVANSKDGKQ LITY 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.262 176.300 -0.063 0.000 1.140 23 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 23 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 24 I N 2.417 122.923 120.570 -0.106 0.000 2.474 24 I HA 0.525 4.696 4.170 0.002 0.000 0.294 24 I C -0.414 175.555 176.117 -0.248 0.000 1.005 24 I CA -0.337 60.847 61.300 -0.193 0.000 1.113 24 I CB 2.155 39.988 38.000 -0.279 0.000 1.289 24 I HN 0.683 nan 8.210 nan 0.000 0.436 25 T N 5.827 120.233 114.554 -0.247 0.000 2.756 25 T HA 0.696 5.047 4.350 0.002 0.000 0.290 25 T C 0.129 174.631 174.700 -0.330 0.000 0.985 25 T CA -0.423 61.532 62.100 -0.241 0.000 0.955 25 T CB 1.399 70.210 68.868 -0.095 0.000 0.930 25 T HN 0.716 nan 8.240 nan 0.000 0.451 26 A N 3.441 125.954 122.820 -0.512 0.000 2.346 26 A HA 0.833 5.154 4.320 0.002 0.000 0.313 26 A C -0.833 176.639 177.584 -0.187 0.000 1.140 26 A CA -0.858 50.917 52.037 -0.438 0.000 0.826 26 A CB 1.162 19.643 19.000 -0.864 0.000 1.332 26 A HN 0.570 nan 8.150 nan 0.000 0.457 27 Q N -0.164 119.713 119.800 0.128 0.000 2.321 27 Q HA 0.645 4.986 4.340 0.002 0.000 0.270 27 Q C -0.901 175.289 176.000 0.317 0.000 1.032 27 Q CA -0.393 55.551 55.803 0.236 0.000 0.784 27 Q CB 1.956 30.788 28.738 0.156 0.000 1.264 27 Q HN 0.931 nan 8.270 nan 0.000 0.448 28 A N 1.935 124.925 122.820 0.282 0.000 2.365 28 A HA 0.718 5.039 4.320 0.002 0.000 0.318 28 A C -0.620 176.836 177.584 -0.214 0.000 1.091 28 A CA -0.624 51.395 52.037 -0.031 0.000 0.763 28 A CB 1.431 20.144 19.000 -0.479 0.000 1.248 28 A HN 0.414 nan 8.150 nan 0.000 0.442 29 V N 3.397 123.182 119.914 -0.215 0.000 2.406 29 V HA 0.446 4.567 4.120 0.002 0.000 0.272 29 V C -0.118 175.732 176.094 -0.407 0.000 1.043 29 V CA 0.150 62.326 62.300 -0.208 0.000 0.915 29 V CB 0.416 32.263 31.823 0.040 0.000 0.988 29 V HN 0.719 nan 8.190 nan 0.000 0.466 30 L N 5.507 126.344 121.223 -0.644 0.000 2.350 30 L HA 0.687 5.028 4.340 0.002 0.000 0.260 30 L C -1.219 175.357 176.870 -0.489 0.000 1.015 30 L CA -0.991 53.418 54.840 -0.719 0.000 0.821 30 L CB 2.454 43.940 42.059 -0.956 0.000 1.370 30 L HN 0.740 nan 8.230 nan 0.000 0.416 31 Y N -2.399 117.743 120.300 -0.263 0.000 2.442 31 Y HA 0.501 5.053 4.550 0.002 0.000 0.344 31 Y C 0.670 176.617 175.900 0.079 0.000 0.976 31 Y CA -0.640 57.465 58.100 0.008 0.000 1.040 31 Y CB 1.383 39.828 38.460 -0.024 0.000 1.228 31 Y HN 0.623 nan 8.280 nan 0.000 0.451 32 T N -1.573 113.159 114.554 0.296 0.000 2.894 32 T HA 0.081 4.432 4.350 0.002 0.000 0.258 32 T C 0.418 175.152 174.700 0.057 0.000 1.043 32 T CA 1.048 63.214 62.100 0.111 0.000 1.141 32 T CB 0.068 68.979 68.868 0.071 0.000 0.873 32 T HN 0.528 nan 8.240 nan 0.000 0.449 33 Q N 0.286 120.164 119.800 0.130 0.000 2.394 33 Q HA 0.348 4.689 4.340 0.002 0.000 0.273 33 Q C -1.075 175.031 176.000 0.176 0.000 1.089 33 Q CA -0.982 54.880 55.803 0.099 0.000 0.812 33 Q CB 1.384 30.166 28.738 0.074 0.000 1.353 33 Q HN 0.442 nan 8.270 nan 0.000 0.438 34 H N 0.239 119.429 119.070 0.201 0.000 2.895 34 H HA 0.511 5.069 4.556 0.002 0.000 0.371 34 H C 0.551 175.873 175.328 -0.010 0.000 1.219 34 H CA 1.480 57.560 56.048 0.054 0.000 1.431 34 H CB 0.516 30.307 29.762 0.049 0.000 1.414 34 H HN 0.786 nan 8.280 nan 0.000 0.617 35 G N 0.753 109.596 108.800 0.073 0.000 2.351 35 G HA2 -0.046 3.916 3.960 0.002 0.000 0.279 35 G HA3 -0.046 3.916 3.960 0.002 0.000 0.279 35 G C -1.188 173.704 174.900 -0.014 0.000 1.297 35 G CA -0.796 44.322 45.100 0.030 0.000 0.886 35 G HN 0.393 nan 8.290 nan 0.000 0.493 36 E N 1.192 121.398 120.200 0.010 0.000 2.344 36 E HA 0.276 4.627 4.350 0.002 0.000 0.270 36 E C -1.449 175.167 176.600 0.027 0.000 1.021 36 E CA -1.670 54.740 56.400 0.018 0.000 0.887 36 E CB 1.546 31.264 29.700 0.030 0.000 0.997 36 E HN 0.054 nan 8.360 nan 0.000 0.429 37 P HA -0.255 nan 4.420 nan 0.000 0.217 37 P C 1.120 178.493 177.300 0.121 0.000 1.151 37 P CA 1.990 65.145 63.100 0.091 0.000 0.849 37 P CB 0.168 31.958 31.700 0.150 0.000 0.787 38 K N -1.433 119.027 120.400 0.099 0.000 2.283 38 K HA -0.099 4.222 4.320 0.002 0.000 0.202 38 K C 1.157 177.820 176.600 0.104 0.000 1.048 38 K CA 1.456 57.805 56.287 0.103 0.000 0.948 38 K CB -0.426 32.118 32.500 0.074 0.000 0.742 38 K HN 0.093 nan 8.250 nan 0.000 0.458 39 D N 1.143 121.595 120.400 0.088 0.000 2.468 39 D HA -0.079 4.562 4.640 0.002 0.000 0.243 39 D C 2.110 178.469 176.300 0.099 0.000 0.994 39 D CA 1.546 55.594 54.000 0.080 0.000 0.932 39 D CB 0.001 40.835 40.800 0.058 0.000 1.078 39 D HN 0.215 nan 8.370 nan 0.000 0.473 40 V N -0.594 119.381 119.914 0.101 0.000 3.129 40 V HA 0.175 4.296 4.120 0.002 0.000 0.259 40 V C 1.043 177.273 176.094 0.226 0.000 1.116 40 V CA 0.130 62.512 62.300 0.138 0.000 1.127 40 V CB -0.516 31.367 31.823 0.100 0.000 0.742 40 V HN -0.043 nan 8.190 nan 0.000 0.474 41 L N 2.058 123.396 121.223 0.191 0.000 2.371 41 L HA 0.558 4.899 4.340 0.002 0.000 0.272 41 L C -0.145 176.784 176.870 0.098 0.000 1.124 41 L CA -0.283 54.668 54.840 0.185 0.000 0.816 41 L CB 1.147 43.342 42.059 0.227 0.000 1.129 41 L HN 0.555 nan 8.230 nan 0.000 0.448 42 F N -0.458 119.330 119.950 -0.269 0.000 2.745 42 F HA 0.575 5.103 4.527 0.002 0.000 0.316 42 F C -0.871 174.692 175.800 -0.396 0.000 1.155 42 F CA -0.881 56.683 58.000 -0.727 0.000 0.937 42 F CB 1.561 40.345 39.000 -0.359 0.000 1.361 42 F HN 0.124 nan 8.300 nan 0.000 0.472 43 T N 1.723 116.186 114.554 -0.151 0.000 2.771 43 T HA 0.478 4.829 4.350 0.002 0.000 0.281 43 T C -1.203 173.592 174.700 0.158 0.000 0.982 43 T CA -0.359 61.791 62.100 0.083 0.000 0.978 43 T CB 1.321 70.424 68.868 0.391 0.000 0.930 43 T HN 0.697 nan 8.240 nan 0.000 0.447 44 Q N 2.381 122.192 119.800 0.020 0.000 2.331 44 Q HA 0.541 4.882 4.340 0.002 0.000 0.267 44 Q C -0.490 175.660 176.000 0.250 0.000 1.006 44 Q CA -0.609 55.289 55.803 0.157 0.000 0.818 44 Q CB 1.438 30.218 28.738 0.070 0.000 1.276 44 Q HN 0.670 nan 8.270 nan 0.000 0.450 45 S N 4.929 120.796 115.700 0.278 0.000 2.508 45 S HA 0.832 5.303 4.470 0.002 0.000 0.284 45 S C -0.688 174.137 174.600 0.376 0.000 1.192 45 S CA -0.552 57.822 58.200 0.289 0.000 1.070 45 S CB 0.082 63.390 63.200 0.181 0.000 1.004 45 S HN 0.566 nan 8.310 nan 0.000 0.493 46 F N 0.098 120.127 119.950 0.132 0.000 2.643 46 F HA 0.733 5.261 4.527 0.002 0.000 0.314 46 F C -0.722 175.124 175.800 0.077 0.000 1.096 46 F CA -1.145 56.931 58.000 0.128 0.000 0.953 46 F CB 1.173 40.303 39.000 0.216 0.000 1.345 46 F HN 0.463 nan 8.300 nan 0.000 0.468 47 E N 2.111 122.349 120.200 0.063 0.000 2.179 47 E HA 0.554 4.905 4.350 0.002 0.000 0.275 47 E C -1.168 175.428 176.600 -0.008 0.000 0.945 47 E CA -0.823 55.537 56.400 -0.068 0.000 0.792 47 E CB 2.753 32.448 29.700 -0.009 0.000 1.125 47 E HN 0.547 nan 8.360 nan 0.000 0.397 48 I N 2.321 122.828 120.570 -0.104 0.000 2.382 48 I HA 0.106 4.277 4.170 0.002 0.000 0.286 48 I C -0.488 175.607 176.117 -0.037 0.000 1.002 48 I CA -0.715 60.567 61.300 -0.031 0.000 1.135 48 I CB 1.428 39.397 38.000 -0.052 0.000 1.288 48 I HN 0.362 nan 8.210 nan 0.000 0.448 49 D N 6.087 126.484 120.400 -0.005 0.000 2.422 49 D HA 0.008 4.649 4.640 0.002 0.000 0.227 49 D C 1.002 177.302 176.300 -0.001 0.000 1.190 49 D CA -0.196 53.800 54.000 -0.007 0.000 0.905 49 D CB 0.669 41.470 40.800 0.001 0.000 1.034 49 D HN 0.492 nan 8.370 nan 0.000 0.507 50 D N 1.915 122.310 120.400 -0.008 0.000 2.312 50 D HA -0.163 4.478 4.640 0.002 0.000 0.211 50 D C 0.510 176.812 176.300 0.005 0.000 0.964 50 D CA 0.517 54.518 54.000 0.002 0.000 0.877 50 D CB 0.161 40.961 40.800 -0.001 0.000 0.924 50 D HN 0.357 nan 8.370 nan 0.000 0.515 51 D N -0.137 120.264 120.400 0.001 0.000 2.348 51 D HA -0.052 4.589 4.640 0.002 0.000 0.211 51 D C 0.936 177.239 176.300 0.005 0.000 0.998 51 D CA 0.363 54.365 54.000 0.003 0.000 0.873 51 D CB 0.066 40.866 40.800 0.001 0.000 0.925 51 D HN 0.201 nan 8.370 nan 0.000 0.524 52 N N 0.157 118.860 118.700 0.006 0.000 2.184 52 N HA -0.004 4.737 4.740 0.002 0.000 0.206 52 N C -0.056 175.460 175.510 0.009 0.000 1.151 52 N CA -0.279 52.774 53.050 0.006 0.000 0.878 52 N CB 0.233 38.723 38.487 0.005 0.000 1.014 52 N HN -0.094 nan 8.380 nan 0.000 0.512 53 L N 1.776 123.006 121.223 0.012 0.000 2.737 53 L HA 0.042 4.383 4.340 0.002 0.000 0.279 53 L C 0.536 177.415 176.870 0.015 0.000 1.200 53 L CA -0.067 54.783 54.840 0.017 0.000 0.952 53 L CB -0.682 41.388 42.059 0.020 0.000 1.240 53 L HN 0.214 nan 8.230 nan 0.000 0.486 54 A N 7.124 129.953 122.820 0.016 0.000 2.346 54 A HA 0.377 4.698 4.320 0.002 0.000 0.255 54 A C -1.404 176.188 177.584 0.014 0.000 1.113 54 A CA -0.452 51.593 52.037 0.012 0.000 0.798 54 A CB -0.555 18.451 19.000 0.010 0.000 1.073 54 A HN 0.771 nan 8.150 nan 0.000 0.502 55 P HA -0.055 nan 4.420 nan 0.000 0.217 55 P C 0.558 177.866 177.300 0.013 0.000 1.151 55 P CA 1.201 64.307 63.100 0.010 0.000 0.828 55 P CB 0.122 31.826 31.700 0.006 0.000 0.788 56 N N -0.941 117.768 118.700 0.014 0.000 2.230 56 N HA 0.063 4.804 4.740 0.002 0.000 0.202 56 N C 0.205 175.734 175.510 0.032 0.000 1.119 56 N CA 0.226 53.287 53.050 0.018 0.000 0.851 56 N CB 0.253 38.747 38.487 0.012 0.000 0.990 56 N HN 0.342 nan 8.380 nan 0.000 0.497 57 E N 0.505 120.726 120.200 0.035 0.000 2.343 57 E HA 0.378 4.729 4.350 0.002 0.000 0.269 57 E C -0.583 176.054 176.600 0.062 0.000 1.047 57 E CA -0.247 56.185 56.400 0.054 0.000 0.874 57 E CB 1.957 31.685 29.700 0.047 0.000 1.033 57 E HN -0.216 nan 8.360 nan 0.000 0.409 58 V N 3.908 123.879 119.914 0.095 0.000 2.686 58 V HA 0.342 4.463 4.120 0.002 0.000 0.306 58 V C -0.454 175.683 176.094 0.072 0.000 1.065 58 V CA -0.656 61.684 62.300 0.067 0.000 0.894 58 V CB 1.616 33.472 31.823 0.056 0.000 1.004 58 V HN 0.531 nan 8.190 nan 0.000 0.424 59 I N 5.319 125.907 120.570 0.030 0.000 2.336 59 I HA 0.625 4.796 4.170 0.002 0.000 0.292 59 I C -0.108 176.004 176.117 -0.008 0.000 0.991 59 I CA -0.720 60.610 61.300 0.050 0.000 1.227 59 I CB 1.765 39.802 38.000 0.062 0.000 1.366 59 I HN 0.547 nan 8.210 nan 0.000 0.466 60 V N 2.964 122.875 119.914 -0.005 0.000 2.960 60 V HA 0.639 4.760 4.120 0.002 0.000 0.315 60 V C -0.682 175.478 176.094 0.108 0.000 1.087 60 V CA -0.898 61.370 62.300 -0.052 0.000 0.982 60 V CB 1.928 33.562 31.823 -0.315 0.000 1.039 60 V HN 0.773 nan 8.190 nan 0.000 0.437 61 K N 1.504 121.955 120.400 0.085 0.000 2.345 61 K HA 0.547 4.868 4.320 0.002 0.000 0.255 61 K C -0.373 176.218 176.600 -0.015 0.000 0.934 61 K CA -0.379 55.888 56.287 -0.034 0.000 0.801 61 K CB 1.898 34.344 32.500 -0.090 0.000 1.137 61 K HN 0.942 nan 8.250 nan 0.000 0.424 62 T N 4.756 119.205 114.554 -0.175 0.000 2.888 62 T HA 0.102 4.453 4.350 0.002 0.000 0.301 62 T C 1.264 175.724 174.700 -0.400 0.000 1.001 62 T CA -0.054 61.786 62.100 -0.434 0.000 1.147 62 T CB 0.548 68.890 68.868 -0.877 0.000 0.931 62 T HN 0.545 nan 8.240 nan 0.000 0.541 63 L N 1.750 122.754 121.223 -0.365 0.000 2.388 63 L HA 0.400 4.741 4.340 0.002 0.000 0.209 63 L C 1.293 178.128 176.870 -0.058 0.000 1.061 63 L CA 0.115 54.835 54.840 -0.200 0.000 0.834 63 L CB 0.152 42.002 42.059 -0.350 0.000 1.029 63 L HN 0.814 nan 8.230 nan 0.000 0.473 64 G N -0.733 107.976 108.800 -0.152 0.000 2.519 64 G HA2 0.445 4.406 3.960 0.002 0.000 0.292 64 G HA3 0.445 4.406 3.960 0.002 0.000 0.292 64 G C -1.540 173.324 174.900 -0.060 0.000 1.507 64 G CA -0.094 45.010 45.100 0.007 0.000 0.806 64 G HN -0.040 nan 8.290 nan 0.000 0.523 65 S N 0.842 116.607 115.700 0.108 0.000 2.566 65 S HA 0.830 5.301 4.470 0.002 0.000 0.273 65 S C -3.240 171.503 174.600 0.238 0.000 1.157 65 S CA -1.194 57.110 58.200 0.174 0.000 0.938 65 S CB 3.230 66.601 63.200 0.286 0.000 1.087 65 S HN 0.606 nan 8.310 nan 0.000 0.474 66 P HA 0.491 nan 4.420 nan 0.000 0.278 66 P C -0.922 176.601 177.300 0.371 0.000 1.266 66 P CA -0.711 62.522 63.100 0.221 0.000 0.807 66 P CB 0.780 32.596 31.700 0.194 0.000 1.094 67 V N 2.324 122.397 119.914 0.265 0.000 2.347 67 V HA 0.350 4.471 4.120 0.002 0.000 0.280 67 V C -0.013 176.264 176.094 0.304 0.000 1.021 67 V CA -0.346 62.175 62.300 0.369 0.000 0.847 67 V CB 0.419 32.352 31.823 0.183 0.000 0.990 67 V HN 0.509 nan 8.190 nan 0.000 0.444 68 N N 5.721 124.631 118.700 0.351 0.000 2.272 68 N HA 0.478 5.220 4.740 0.002 0.000 0.305 68 N C -2.061 173.586 175.510 0.227 0.000 1.103 68 N CA -1.817 51.388 53.050 0.258 0.000 0.791 68 N CB 2.380 41.016 38.487 0.248 0.000 1.356 68 N HN 0.117 nan 8.380 nan 0.000 0.486 69 P HA -0.190 nan 4.420 nan 0.000 0.216 69 P C 1.207 178.585 177.300 0.131 0.000 1.154 69 P CA 1.864 65.052 63.100 0.146 0.000 0.865 69 P CB 0.219 31.997 31.700 0.129 0.000 0.789 70 S N -1.065 114.726 115.700 0.151 0.000 2.383 70 S HA -0.203 4.268 4.470 0.002 0.000 0.229 70 S C 1.690 176.347 174.600 0.096 0.000 1.030 70 S CA 1.539 59.824 58.200 0.141 0.000 1.002 70 S CB -1.385 61.942 63.200 0.212 0.000 0.829 70 S HN 0.101 nan 8.310 nan 0.000 0.467 71 D N 2.026 122.485 120.400 0.098 0.000 2.092 71 D HA -0.027 4.614 4.640 0.002 0.000 0.193 71 D C 2.008 178.283 176.300 -0.041 0.000 0.994 71 D CA 1.327 55.315 54.000 -0.019 0.000 0.828 71 D CB -0.422 40.404 40.800 0.043 0.000 0.963 71 D HN 0.441 nan 8.370 nan 0.000 0.450 72 I N 1.685 122.306 120.570 0.084 0.000 2.142 72 I HA -0.296 3.875 4.170 0.002 0.000 0.240 72 I C 2.074 178.197 176.117 0.009 0.000 1.078 72 I CA 1.426 62.776 61.300 0.083 0.000 1.343 72 I CB -0.484 37.596 38.000 0.132 0.000 1.046 72 I HN 0.033 nan 8.210 nan 0.000 0.405 73 N N 1.047 119.759 118.700 0.020 0.000 2.381 73 N HA -0.252 4.489 4.740 0.002 0.000 0.182 73 N C 1.660 177.145 175.510 -0.042 0.000 1.025 73 N CA 1.255 54.300 53.050 -0.008 0.000 0.888 73 N CB -0.608 37.882 38.487 0.005 0.000 0.965 73 N HN 0.482 nan 8.380 nan 0.000 0.438 74 Q N 0.317 120.104 119.800 -0.022 0.000 2.050 74 Q HA -0.009 4.332 4.340 0.002 0.000 0.202 74 Q C 1.975 177.963 176.000 -0.020 0.000 0.980 74 Q CA 1.418 57.219 55.803 -0.003 0.000 0.840 74 Q CB -0.128 28.628 28.738 0.029 0.000 0.898 74 Q HN 0.468 nan 8.270 nan 0.000 0.424 75 I N 0.656 121.153 120.570 -0.122 0.000 2.208 75 I HA -0.330 3.841 4.170 0.002 0.000 0.245 75 I C 2.373 178.349 176.117 -0.234 0.000 1.097 75 I CA 1.429 62.494 61.300 -0.391 0.000 1.363 75 I CB -0.240 37.511 38.000 -0.415 0.000 1.051 75 I HN 0.372 nan 8.210 nan 0.000 0.413 76 Q N 0.168 119.884 119.800 -0.139 0.000 2.224 76 Q HA -0.077 4.264 4.340 0.002 0.000 0.203 76 Q C 1.515 177.417 176.000 -0.164 0.000 0.970 76 Q CA 1.170 56.916 55.803 -0.095 0.000 0.865 76 Q CB 0.057 28.763 28.738 -0.053 0.000 0.922 76 Q HN 0.713 nan 8.270 nan 0.000 0.445 77 G N -0.908 107.688 108.800 -0.340 0.000 2.159 77 G HA2 -0.185 3.776 3.960 0.002 0.000 0.170 77 G HA3 -0.185 3.776 3.960 0.002 0.000 0.170 77 G C 0.601 175.286 174.900 -0.358 0.000 1.007 77 G CA 0.119 44.771 45.100 -0.747 0.000 0.672 77 G HN 0.204 nan 8.290 nan 0.000 0.507 78 V N 0.280 120.073 119.914 -0.201 0.000 2.992 78 V HA 0.191 4.313 4.120 0.002 0.000 0.250 78 V C 1.340 177.366 176.094 -0.113 0.000 1.090 78 V CA 1.003 63.227 62.300 -0.128 0.000 1.101 78 V CB 0.001 31.773 31.823 -0.084 0.000 0.743 78 V HN 0.454 nan 8.190 nan 0.000 0.468 79 N N 1.188 119.836 118.700 -0.087 0.000 2.458 79 N HA 0.135 4.876 4.740 0.002 0.000 0.270 79 N C -1.713 173.799 175.510 0.002 0.000 1.102 79 N CA -1.621 51.404 53.050 -0.041 0.000 0.967 79 N CB 1.870 40.381 38.487 0.039 0.000 1.078 79 N HN 0.023 nan 8.380 nan 0.000 0.471 80 P HA -0.025 nan 4.420 nan 0.000 0.219 80 P C 0.009 177.400 177.300 0.152 0.000 1.150 80 P CA 0.756 63.900 63.100 0.075 0.000 0.814 80 P CB 0.276 32.022 31.700 0.077 0.000 0.787 81 S N 0.765 116.622 115.700 0.262 0.000 2.448 81 S HA 0.314 4.785 4.470 0.002 0.000 0.279 81 S C -0.061 174.629 174.600 0.150 0.000 1.195 81 S CA -0.301 58.024 58.200 0.208 0.000 1.051 81 S CB -0.700 62.639 63.200 0.231 0.000 0.948 81 S HN 0.104 nan 8.310 nan 0.000 0.493 82 K N 4.002 124.467 120.400 0.109 0.000 2.578 82 K HA 0.561 4.883 4.320 0.002 0.000 0.269 82 K C -3.402 173.237 176.600 0.065 0.000 0.941 82 K CA -1.824 54.528 56.287 0.108 0.000 0.847 82 K CB 1.168 33.772 32.500 0.173 0.000 1.397 82 K HN 0.224 nan 8.250 nan 0.000 0.422 83 P HA 0.135 nan 4.420 nan 0.000 0.274 83 P C -0.513 176.767 177.300 -0.034 0.000 1.237 83 P CA -0.388 62.703 63.100 -0.015 0.000 0.793 83 P CB 0.919 32.587 31.700 -0.053 0.000 0.977 84 A N 2.572 125.365 122.820 -0.044 0.000 2.445 84 A HA 0.142 4.463 4.320 0.002 0.000 0.242 84 A C 0.305 177.831 177.584 -0.097 0.000 1.075 84 A CA -0.173 51.831 52.037 -0.055 0.000 0.777 84 A CB -0.284 18.687 19.000 -0.048 0.000 1.013 84 A HN 0.442 nan 8.150 nan 0.000 0.493 85 K N 1.587 121.925 120.400 -0.102 0.000 2.285 85 K HA 0.401 4.722 4.320 0.002 0.000 0.286 85 K C 0.133 176.684 176.600 -0.082 0.000 1.072 85 K CA 0.067 56.276 56.287 -0.130 0.000 0.913 85 K CB 0.818 33.233 32.500 -0.143 0.000 1.067 85 K HN 0.881 nan 8.250 nan 0.000 0.479 86 T N -1.517 112.995 114.554 -0.070 0.000 2.864 86 T HA 0.221 4.572 4.350 0.002 0.000 0.289 86 T C 0.652 175.336 174.700 -0.027 0.000 1.082 86 T CA -0.724 61.343 62.100 -0.054 0.000 1.009 86 T CB 1.696 70.516 68.868 -0.080 0.000 1.234 86 T HN 0.247 nan 8.240 nan 0.000 0.526 87 T N 0.425 114.957 114.554 -0.038 0.000 3.107 87 T HA 0.268 4.619 4.350 0.002 0.000 0.249 87 T C 1.924 176.596 174.700 -0.046 0.000 1.096 87 T CA 0.528 62.617 62.100 -0.017 0.000 1.012 87 T CB -0.645 68.211 68.868 -0.020 0.000 0.977 87 T HN 0.844 nan 8.240 nan 0.000 0.527 88 G N 0.215 108.933 108.800 -0.136 0.000 2.498 88 G HA2 -0.098 3.863 3.960 0.002 0.000 0.219 88 G HA3 -0.098 3.863 3.960 0.002 0.000 0.219 88 G C 0.791 175.422 174.900 -0.449 0.000 1.119 88 G CA 0.260 45.175 45.100 -0.309 0.000 0.766 88 G HN 0.537 nan 8.290 nan 0.000 0.552 89 F N 0.349 120.189 119.950 -0.185 0.000 2.692 89 F HA 0.351 4.880 4.527 0.002 0.000 0.303 89 F C 1.867 177.650 175.800 -0.028 0.000 1.114 89 F CA 0.356 58.209 58.000 -0.245 0.000 1.361 89 F CB 0.652 39.422 39.000 -0.384 0.000 1.063 89 F HN 0.208 nan 8.300 nan 0.000 0.550 90 G N 0.755 109.627 108.800 0.121 0.000 2.141 90 G HA2 -0.294 3.667 3.960 0.002 0.000 0.242 90 G HA3 -0.294 3.667 3.960 0.002 0.000 0.242 90 G C 0.413 175.385 174.900 0.120 0.000 0.982 90 G CA 0.262 45.436 45.100 0.124 0.000 0.662 90 G HN 0.437 nan 8.290 nan 0.000 0.527 91 T N -2.397 112.232 114.554 0.126 0.000 2.754 91 T HA 0.579 4.930 4.350 0.002 0.000 0.286 91 T C 1.731 176.465 174.700 0.057 0.000 0.997 91 T CA 1.076 63.241 62.100 0.108 0.000 0.982 91 T CB 1.313 70.267 68.868 0.142 0.000 1.027 91 T HN 0.843 nan 8.240 nan 0.000 0.529 92 T N -2.244 112.331 114.554 0.036 0.000 3.039 92 T HA 0.187 4.538 4.350 0.002 0.000 0.250 92 T C 0.446 175.150 174.700 0.006 0.000 1.052 92 T CA -0.152 61.956 62.100 0.014 0.000 1.125 92 T CB -0.288 68.581 68.868 0.001 0.000 0.908 92 T HN 0.811 nan 8.240 nan 0.000 0.473 93 E N 2.413 122.617 120.200 0.007 0.000 2.222 93 E HA 0.453 4.805 4.350 0.002 0.000 0.272 93 E C -3.016 173.588 176.600 0.007 0.000 0.982 93 E CA -3.050 53.350 56.400 -0.000 0.000 0.842 93 E CB 0.576 30.270 29.700 -0.011 0.000 1.144 93 E HN 0.091 nan 8.360 nan 0.000 0.397 94 P HA 0.068 nan 4.420 nan 0.000 0.267 94 P C -1.286 175.986 177.300 -0.047 0.000 1.209 94 P CA 0.360 63.443 63.100 -0.029 0.000 0.763 94 P CB 0.627 32.303 31.700 -0.040 0.000 0.816 95 A N 2.914 125.697 122.820 -0.060 0.000 2.498 95 A HA 0.823 5.144 4.320 0.002 0.000 0.298 95 A C -1.125 176.311 177.584 -0.248 0.000 1.075 95 A CA -0.659 51.297 52.037 -0.134 0.000 0.714 95 A CB 1.767 20.759 19.000 -0.013 0.000 1.299 95 A HN 0.473 nan 8.150 nan 0.000 0.407 96 A N 2.344 124.845 122.820 -0.532 0.000 2.350 96 A HA 0.929 5.250 4.320 0.002 0.000 0.324 96 A C -2.752 174.469 177.584 -0.604 0.000 1.118 96 A CA -1.893 49.796 52.037 -0.581 0.000 0.783 96 A CB 0.988 19.505 19.000 -0.805 0.000 1.236 96 A HN 0.593 nan 8.150 nan 0.000 0.457 97 P HA 0.430 nan 4.420 nan 0.000 0.275 97 P C -0.666 176.459 177.300 -0.292 0.000 1.266 97 P CA -0.268 62.594 63.100 -0.395 0.000 0.793 97 P CB 0.679 32.199 31.700 -0.300 0.000 1.074 98 C N -1.300 117.785 119.300 -0.358 0.000 2.634 98 C HA 0.864 5.325 4.460 0.002 0.000 0.313 98 C C 0.395 174.846 174.990 -0.899 0.000 1.198 98 C CA 0.376 59.036 59.018 -0.597 0.000 1.605 98 C CB 0.550 27.855 27.740 -0.726 0.000 2.196 98 C HN 0.993 nan 8.230 nan 0.000 0.486 99 G N 2.904 111.059 108.800 -1.074 0.000 3.019 99 G HA2 -0.136 3.826 3.960 0.002 0.000 0.686 99 G HA3 -0.136 3.826 3.960 0.002 0.000 0.686 99 G C -0.259 174.502 174.900 -0.231 0.000 1.056 99 G CA -0.373 44.202 45.100 -0.875 0.000 0.774 99 G HN 0.818 nan 8.290 nan 0.000 0.583 100 N N 0.452 119.129 118.700 -0.038 0.000 2.273 100 N HA 0.049 4.790 4.740 0.002 0.000 0.192 100 N C 0.595 176.205 175.510 0.168 0.000 1.132 100 N CA 0.379 53.478 53.050 0.081 0.000 0.887 100 N CB 1.111 39.643 38.487 0.074 0.000 1.048 100 N HN 0.721 nan 8.380 nan 0.000 0.490 101 E N -0.084 120.234 120.200 0.196 0.000 2.235 101 E HA 0.648 4.999 4.350 0.002 0.000 0.265 101 E C -0.565 176.175 176.600 0.232 0.000 0.940 101 E CA -0.716 55.813 56.400 0.216 0.000 0.819 101 E CB 2.344 32.161 29.700 0.196 0.000 1.206 101 E HN 0.166 nan 8.360 nan 0.000 0.409 102 G N 0.863 109.770 108.800 0.177 0.000 2.358 102 G HA2 0.274 4.235 3.960 0.002 0.000 0.303 102 G HA3 0.274 4.235 3.960 0.002 0.000 0.303 102 G C -2.277 172.543 174.900 -0.133 0.000 1.537 102 G CA -0.935 44.157 45.100 -0.013 0.000 0.928 102 G HN 0.347 nan 8.290 nan 0.000 0.656 103 L N 0.187 121.171 121.223 -0.399 0.000 2.329 103 L HA 0.972 5.313 4.340 0.002 0.000 0.279 103 L C -1.270 175.202 176.870 -0.663 0.000 1.014 103 L CA -1.052 53.560 54.840 -0.380 0.000 0.814 103 L CB 0.967 42.782 42.059 -0.407 0.000 1.257 103 L HN 0.470 nan 8.230 nan 0.000 0.424 104 F N 1.835 121.654 119.950 -0.218 0.000 2.629 104 F HA 0.565 5.093 4.527 0.002 0.000 0.316 104 F C -0.360 175.279 175.800 -0.269 0.000 1.081 104 F CA -0.753 57.118 58.000 -0.215 0.000 0.954 104 F CB 1.735 40.661 39.000 -0.124 0.000 1.337 104 F HN 0.468 nan 8.300 nan 0.000 0.474 105 E N 1.004 121.209 120.200 0.008 0.000 2.176 105 E HA 0.577 4.928 4.350 0.002 0.000 0.267 105 E C -1.579 175.027 176.600 0.010 0.000 0.893 105 E CA -0.761 55.653 56.400 0.024 0.000 0.761 105 E CB 1.731 31.459 29.700 0.046 0.000 1.133 105 E HN 0.457 nan 8.360 nan 0.000 0.409 106 V N 6.948 126.859 119.914 -0.005 0.000 2.529 106 V HA 0.016 4.137 4.120 0.002 0.000 0.292 106 V C 1.227 177.322 176.094 0.002 0.000 1.028 106 V CA 0.479 62.744 62.300 -0.058 0.000 1.074 106 V CB 0.232 32.014 31.823 -0.068 0.000 0.958 106 V HN 0.751 nan 8.190 nan 0.000 0.481 107 I N 1.003 121.575 120.570 0.004 0.000 4.070 107 I HA 0.508 4.679 4.170 0.002 0.000 0.328 107 I C 0.575 176.707 176.117 0.025 0.000 1.298 107 I CA 0.197 61.517 61.300 0.033 0.000 1.173 107 I CB 0.320 38.359 38.000 0.065 0.000 1.051 107 I HN 0.576 nan 8.210 nan 0.000 0.409 108 K N 1.818 122.224 120.400 0.010 0.000 2.609 108 K HA 0.422 4.743 4.320 0.002 0.000 0.261 108 K C -1.401 175.202 176.600 0.005 0.000 0.945 108 K CA -0.609 55.684 56.287 0.012 0.000 0.898 108 K CB 2.165 34.677 32.500 0.020 0.000 1.349 108 K HN 0.081 nan 8.250 nan 0.000 0.420 109 V N 0.624 120.541 119.914 0.005 0.000 2.769 109 V HA 0.878 4.999 4.120 0.002 0.000 0.312 109 V C 0.583 176.684 176.094 0.013 0.000 1.058 109 V CA -0.237 62.068 62.300 0.008 0.000 0.952 109 V CB 1.518 33.343 31.823 0.004 0.000 1.019 109 V HN 0.796 nan 8.190 nan 0.000 0.445 110 G N 1.775 110.586 108.800 0.018 0.000 2.699 110 G HA2 0.309 4.270 3.960 0.002 0.000 0.246 110 G HA3 0.309 4.270 3.960 0.002 0.000 0.246 110 G C 1.101 176.008 174.900 0.011 0.000 1.219 110 G CA 0.195 45.304 45.100 0.016 0.000 0.866 110 G HN 1.636 nan 8.290 nan 0.000 0.572 111 S N -0.433 115.273 115.700 0.009 0.000 2.419 111 S HA -0.199 4.272 4.470 0.002 0.000 0.235 111 S C 1.747 176.350 174.600 0.006 0.000 1.019 111 S CA 1.615 59.819 58.200 0.007 0.000 0.982 111 S CB -0.183 63.020 63.200 0.006 0.000 0.789 111 S HN 0.599 nan 8.310 nan 0.000 0.490 112 N N 0.493 119.197 118.700 0.007 0.000 2.254 112 N HA 0.144 4.885 4.740 0.002 0.000 0.190 112 N C -0.471 175.043 175.510 0.007 0.000 1.107 112 N CA -0.061 52.992 53.050 0.005 0.000 0.869 112 N CB 0.308 38.798 38.487 0.005 0.000 0.983 112 N HN 0.235 nan 8.380 nan 0.000 0.487 113 V N 1.735 121.655 119.914 0.009 0.000 2.479 113 V HA 0.063 4.184 4.120 0.002 0.000 0.281 113 V C 1.311 177.409 176.094 0.007 0.000 1.031 113 V CA 0.507 62.814 62.300 0.011 0.000 1.038 113 V CB 0.915 32.748 31.823 0.016 0.000 0.981 113 V HN 0.425 nan 8.190 nan 0.000 0.478 114 S N 2.440 118.144 115.700 0.006 0.000 2.564 114 S HA -0.047 4.424 4.470 0.002 0.000 0.231 114 S C 1.788 176.389 174.600 0.003 0.000 1.067 114 S CA 0.471 58.672 58.200 0.003 0.000 0.908 114 S CB 0.001 63.202 63.200 0.001 0.000 0.809 114 S HN 0.795 nan 8.310 nan 0.000 0.491 115 S N 1.317 117.020 115.700 0.005 0.000 2.555 115 S HA 0.328 4.799 4.470 0.002 0.000 0.230 115 S C 0.354 174.959 174.600 0.008 0.000 0.978 115 S CA -0.123 58.081 58.200 0.006 0.000 0.934 115 S CB -0.650 62.554 63.200 0.007 0.000 0.766 115 S HN 0.536 nan 8.310 nan 0.000 0.533 116 L N 0.901 122.128 121.223 0.007 0.000 2.455 116 L HA 0.570 4.911 4.340 0.002 0.000 0.264 116 L C -0.717 176.153 176.870 -0.001 0.000 0.968 116 L CA -0.560 54.281 54.840 0.002 0.000 0.827 116 L CB 2.388 44.444 42.059 -0.006 0.000 1.317 116 L HN 0.078 nan 8.230 nan 0.000 0.407 117 E N 1.222 121.422 120.200 0.000 0.000 2.281 117 E HA 0.707 5.058 4.350 0.002 0.000 0.262 117 E C -0.658 175.946 176.600 0.006 0.000 0.933 117 E CA -1.112 55.289 56.400 0.002 0.000 0.809 117 E CB 2.121 31.823 29.700 0.003 0.000 1.242 117 E HN 0.628 nan 8.360 nan 0.000 0.418 118 A N 0.525 123.351 122.820 0.010 0.000 2.511 118 A HA 0.436 4.757 4.320 0.002 0.000 0.242 118 A C 1.125 178.729 177.584 0.034 0.000 1.069 118 A CA 0.904 52.953 52.037 0.019 0.000 0.763 118 A CB -0.589 18.424 19.000 0.020 0.000 1.001 118 A HN 0.856 nan 8.150 nan 0.000 0.498 119 G N 1.846 110.682 108.800 0.059 0.000 2.232 119 G HA2 -0.181 3.780 3.960 0.002 0.000 0.226 119 G HA3 -0.181 3.780 3.960 0.002 0.000 0.226 119 G C 0.036 175.020 174.900 0.140 0.000 0.996 119 G CA 0.249 45.402 45.100 0.090 0.000 0.626 119 G HN 0.800 nan 8.290 nan 0.000 0.509 120 D N -0.206 120.260 120.400 0.110 0.000 2.382 120 D HA 0.406 5.047 4.640 0.002 0.000 0.240 120 D C 0.028 176.521 176.300 0.322 0.000 1.146 120 D CA 0.209 54.290 54.000 0.135 0.000 0.897 120 D CB 0.372 41.212 40.800 0.065 0.000 1.197 120 D HN 0.173 nan 8.370 nan 0.000 0.432 121 W N 1.372 122.666 121.300 -0.010 0.000 2.433 121 W HA 0.442 5.103 4.660 0.002 0.000 0.315 121 W C -0.341 176.190 176.519 0.020 0.000 1.087 121 W CA -0.882 56.469 57.345 0.010 0.000 1.205 121 W CB 0.758 30.227 29.460 0.014 0.000 1.288 121 W HN 0.016 nan 8.180 nan 0.000 0.504 122 V N 3.613 123.632 119.914 0.175 0.000 2.971 122 V HA 0.695 4.816 4.120 0.002 0.000 0.309 122 V C -0.423 175.820 176.094 0.249 0.000 1.130 122 V CA -1.385 61.008 62.300 0.156 0.000 0.964 122 V CB 1.401 33.236 31.823 0.021 0.000 1.029 122 V HN 0.498 nan 8.190 nan 0.000 0.427 123 I N 0.031 120.745 120.570 0.240 0.000 2.947 123 I HA 0.825 4.996 4.170 0.002 0.000 0.314 123 I C -2.615 173.653 176.117 0.252 0.000 1.028 123 I CA -2.814 58.663 61.300 0.294 0.000 1.077 123 I CB 1.908 40.012 38.000 0.174 0.000 1.274 123 I HN 0.379 nan 8.210 nan 0.000 0.485 124 P HA 0.094 nan 4.420 nan 0.000 0.271 124 P C 0.263 177.447 177.300 -0.194 0.000 1.218 124 P CA -0.213 62.795 63.100 -0.153 0.000 0.780 124 P CB 0.853 32.519 31.700 -0.056 0.000 0.901 125 S N 0.486 115.949 115.700 -0.396 0.000 2.496 125 S HA 0.021 4.492 4.470 0.002 0.000 0.224 125 S C 0.531 174.713 174.600 -0.698 0.000 0.996 125 S CA 0.629 58.526 58.200 -0.504 0.000 0.927 125 S CB -0.542 62.285 63.200 -0.622 0.000 0.774 125 S HN 0.467 nan 8.310 nan 0.000 0.524 126 H N 0.298 119.271 119.070 -0.162 0.000 2.980 126 H HA 0.501 5.058 4.556 0.002 0.000 0.367 126 H C -0.009 175.291 175.328 -0.047 0.000 1.206 126 H CA -0.716 55.267 56.048 -0.108 0.000 1.126 126 H CB 1.670 31.362 29.762 -0.117 0.000 1.838 126 H HN 0.144 nan 8.280 nan 0.000 0.552 127 V N -0.167 119.812 119.914 0.108 0.000 3.611 127 V HA 0.089 4.210 4.120 0.002 0.000 0.296 127 V C 0.823 176.980 176.094 0.105 0.000 1.091 127 V CA -0.590 61.759 62.300 0.081 0.000 1.103 127 V CB 0.136 31.973 31.823 0.023 0.000 1.157 127 V HN 0.971 nan 8.190 nan 0.000 0.471 128 N N -1.487 117.264 118.700 0.085 0.000 2.741 128 N HA -0.262 4.479 4.740 0.002 0.000 0.251 128 N C 0.092 175.655 175.510 0.087 0.000 1.112 128 N CA 1.493 54.578 53.050 0.058 0.000 0.750 128 N CB -1.494 37.014 38.487 0.035 0.000 1.119 128 N HN 0.931 nan 8.380 nan 0.000 0.561 129 F N 0.876 120.815 119.950 -0.019 0.000 2.293 129 F HA 0.232 4.760 4.527 0.002 0.000 0.297 129 F C 1.459 177.261 175.800 0.003 0.000 1.089 129 F CA 1.722 59.704 58.000 -0.030 0.000 1.377 129 F CB -0.041 38.925 39.000 -0.056 0.000 1.051 129 F HN 0.238 nan 8.300 nan 0.000 0.511 130 G N 0.694 109.428 108.800 -0.110 0.000 3.110 130 G HA2 -0.148 3.813 3.960 0.002 0.000 0.506 130 G HA3 -0.148 3.813 3.960 0.002 0.000 0.506 130 G C 0.390 175.252 174.900 -0.063 0.000 1.077 130 G CA 0.144 45.124 45.100 -0.199 0.000 0.960 130 G HN 0.686 nan 8.290 nan 0.000 0.434 131 T N -2.167 112.438 114.554 0.085 0.000 3.054 131 T HA 0.227 4.578 4.350 0.002 0.000 0.255 131 T C 0.463 175.357 174.700 0.322 0.000 1.035 131 T CA 0.215 62.523 62.100 0.348 0.000 0.941 131 T CB 0.232 69.339 68.868 0.398 0.000 1.026 131 T HN 0.555 nan 8.240 nan 0.000 0.533 132 W N 4.674 125.873 121.300 -0.168 0.000 1.714 132 W HA 0.556 5.217 4.660 0.002 0.000 0.363 132 W C 0.453 176.832 176.519 -0.233 0.000 0.724 132 W CA -1.712 55.353 57.345 -0.465 0.000 1.804 132 W CB -0.921 27.930 29.460 -1.015 0.000 1.900 132 W HN 0.417 nan 8.180 nan 0.000 0.296 133 R N -1.836 118.765 120.500 0.169 0.000 2.690 133 R HA 0.417 4.758 4.340 0.002 0.000 0.269 133 R C 0.869 177.175 176.300 0.010 0.000 1.037 133 R CA -0.312 55.874 56.100 0.145 0.000 0.877 133 R CB 0.655 31.048 30.300 0.156 0.000 1.255 133 R HN -0.043 nan 8.270 nan 0.000 0.467 134 T N -2.518 112.073 114.554 0.062 0.000 2.770 134 T HA 0.019 4.370 4.350 0.002 0.000 0.263 134 T C 0.246 174.777 174.700 -0.281 0.000 1.039 134 T CA 1.103 63.098 62.100 -0.175 0.000 1.142 134 T CB -0.451 68.523 68.868 0.177 0.000 0.868 134 T HN 0.676 nan 8.240 nan 0.000 0.435 135 H N 0.243 119.376 119.070 0.104 0.000 2.894 135 H HA 0.841 5.398 4.556 0.002 0.000 0.368 135 H C -0.667 174.832 175.328 0.284 0.000 1.181 135 H CA -0.571 55.572 56.048 0.158 0.000 1.146 135 H CB 1.892 31.695 29.762 0.068 0.000 1.839 135 H HN 0.541 nan 8.280 nan 0.000 0.557 136 A N 1.121 124.171 122.820 0.383 0.000 2.515 136 A HA 0.605 4.926 4.320 0.002 0.000 0.298 136 A C -1.878 175.894 177.584 0.314 0.000 1.059 136 A CA -0.612 51.633 52.037 0.347 0.000 0.698 136 A CB 1.477 20.663 19.000 0.310 0.000 1.289 136 A HN 0.480 nan 8.150 nan 0.000 0.404 137 L N 1.466 122.865 121.223 0.293 0.000 2.333 137 L HA 0.912 5.253 4.340 0.002 0.000 0.280 137 L C 0.205 177.237 176.870 0.271 0.000 1.004 137 L CA 0.608 55.589 54.840 0.235 0.000 0.820 137 L CB 1.427 43.579 42.059 0.154 0.000 1.247 137 L HN 1.273 nan 8.230 nan 0.000 0.416 138 G N 3.395 112.367 108.800 0.288 0.000 2.682 138 G HA2 0.313 4.274 3.960 0.002 0.000 0.303 138 G HA3 0.313 4.274 3.960 0.002 0.000 0.303 138 G C -1.384 173.609 174.900 0.156 0.000 1.341 138 G CA -0.940 44.288 45.100 0.212 0.000 0.784 138 G HN 0.581 nan 8.290 nan 0.000 0.497 139 N N 0.638 119.365 118.700 0.046 0.000 2.445 139 N HA 0.135 4.876 4.740 0.002 0.000 0.264 139 N C 0.641 176.204 175.510 0.088 0.000 1.227 139 N CA 0.013 53.088 53.050 0.042 0.000 0.963 139 N CB 1.512 39.992 38.487 -0.011 0.000 1.188 139 N HN 0.712 nan 8.380 nan 0.000 0.491 140 D N 0.031 120.487 120.400 0.092 0.000 2.178 140 D HA -0.216 4.425 4.640 0.002 0.000 0.201 140 D C 0.837 177.182 176.300 0.075 0.000 0.980 140 D CA 1.259 55.334 54.000 0.125 0.000 0.842 140 D CB -0.330 40.509 40.800 0.064 0.000 0.948 140 D HN 0.677 nan 8.370 nan 0.000 0.472 141 D N 0.008 120.401 120.400 -0.011 0.000 2.349 141 D HA -0.120 4.521 4.640 0.002 0.000 0.224 141 D C 0.649 176.844 176.300 -0.174 0.000 1.029 141 D CA 0.158 54.121 54.000 -0.061 0.000 0.879 141 D CB -0.189 40.588 40.800 -0.038 0.000 0.906 141 D HN -0.004 nan 8.370 nan 0.000 0.528 142 D N -0.503 119.699 120.400 -0.329 0.000 2.349 142 D HA 0.085 4.726 4.640 0.002 0.000 0.224 142 D C -0.321 175.265 176.300 -1.190 0.000 1.029 142 D CA 0.285 53.828 54.000 -0.762 0.000 0.879 142 D CB 0.166 40.317 40.800 -1.081 0.000 0.906 142 D HN 0.242 nan 8.370 nan 0.000 0.528 143 F N -0.400 119.381 119.950 -0.282 0.000 2.603 143 F HA 0.486 5.015 4.527 0.002 0.000 0.317 143 F C 0.029 175.730 175.800 -0.164 0.000 1.066 143 F CA -1.096 56.754 58.000 -0.250 0.000 0.941 143 F CB 1.779 40.651 39.000 -0.213 0.000 1.291 143 F HN -0.402 nan 8.300 nan 0.000 0.472 144 I N 1.848 122.469 120.570 0.085 0.000 2.410 144 I HA 0.266 4.437 4.170 0.002 0.000 0.286 144 I C -0.285 175.880 176.117 0.080 0.000 1.009 144 I CA -0.896 60.425 61.300 0.036 0.000 1.111 144 I CB 1.775 39.763 38.000 -0.021 0.000 1.262 144 I HN 0.517 nan 8.210 nan 0.000 0.443 145 K N 6.992 127.431 120.400 0.064 0.000 2.489 145 K HA 0.316 4.637 4.320 0.002 0.000 0.278 145 K C -1.149 175.504 176.600 0.087 0.000 1.000 145 K CA 0.140 56.473 56.287 0.076 0.000 1.012 145 K CB 0.595 33.123 32.500 0.046 0.000 0.903 145 K HN 0.551 nan 8.250 nan 0.000 0.485 146 L N 6.066 127.377 121.223 0.146 0.000 2.333 146 L HA 0.501 4.842 4.340 0.002 0.000 0.269 146 L C -2.117 174.827 176.870 0.124 0.000 1.010 146 L CA -2.604 52.331 54.840 0.159 0.000 0.818 146 L CB 1.919 44.139 42.059 0.269 0.000 1.306 146 L HN 0.657 nan 8.230 nan 0.000 0.430 147 P HA 0.096 nan 4.420 nan 0.000 0.276 147 P C -1.323 175.818 177.300 -0.264 0.000 1.243 147 P CA -0.449 62.602 63.100 -0.083 0.000 0.768 147 P CB 0.430 32.086 31.700 -0.073 0.000 0.856 148 N N 4.415 122.763 118.700 -0.586 0.000 2.399 148 N HA 0.102 4.843 4.740 0.002 0.000 0.250 148 N C -1.933 173.129 175.510 -0.748 0.000 1.272 148 N CA -1.712 50.526 53.050 -1.354 0.000 0.928 148 N CB -1.038 36.417 38.487 -1.720 0.000 1.158 148 N HN 0.130 nan 8.380 nan 0.000 0.463 149 P HA -0.153 nan 4.420 nan 0.000 0.216 149 P C 0.992 178.152 177.300 -0.232 0.000 1.150 149 P CA 2.247 65.144 63.100 -0.338 0.000 0.837 149 P CB -0.131 31.426 31.700 -0.237 0.000 0.786 150 A N -0.431 122.241 122.820 -0.246 0.000 1.908 150 A HA -0.279 4.042 4.320 0.002 0.000 0.218 150 A C 2.264 179.764 177.584 -0.140 0.000 1.181 150 A CA 1.792 53.735 52.037 -0.156 0.000 0.627 150 A CB -1.349 17.568 19.000 -0.138 0.000 0.818 150 A HN 0.196 nan 8.150 nan 0.000 0.445 151 Q N -0.537 119.155 119.800 -0.179 0.000 2.046 151 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 151 Q C 2.520 178.457 176.000 -0.105 0.000 0.975 151 Q CA 1.608 57.331 55.803 -0.133 0.000 0.836 151 Q CB -0.185 28.466 28.738 -0.145 0.000 0.896 151 Q HN 0.644 nan 8.270 nan 0.000 0.428 152 S N 0.945 116.571 115.700 -0.123 0.000 2.359 152 S HA -0.205 4.266 4.470 0.002 0.000 0.223 152 S C 1.777 176.341 174.600 -0.059 0.000 1.039 152 S CA 1.525 59.676 58.200 -0.081 0.000 1.042 152 S CB -0.159 62.993 63.200 -0.080 0.000 0.915 152 S HN 0.264 nan 8.310 nan 0.000 0.439 153 K N 1.196 121.557 120.400 -0.066 0.000 2.097 153 K HA 0.062 4.383 4.320 0.002 0.000 0.205 153 K C 2.306 178.883 176.600 -0.040 0.000 1.050 153 K CA 1.022 57.282 56.287 -0.045 0.000 0.938 153 K CB -0.315 32.157 32.500 -0.046 0.000 0.718 153 K HN 0.333 nan 8.250 nan 0.000 0.442 154 A N 1.366 124.157 122.820 -0.049 0.000 2.024 154 A HA -0.199 4.122 4.320 0.002 0.000 0.220 154 A C 1.645 179.209 177.584 -0.034 0.000 1.164 154 A CA 1.515 53.527 52.037 -0.041 0.000 0.643 154 A CB -0.565 18.406 19.000 -0.048 0.000 0.806 154 A HN 0.421 nan 8.150 nan 0.000 0.451 155 N N -1.237 117.441 118.700 -0.036 0.000 2.313 155 N HA 0.232 4.973 4.740 0.002 0.000 0.207 155 N C 0.954 176.452 175.510 -0.020 0.000 1.141 155 N CA 0.558 53.591 53.050 -0.028 0.000 0.830 155 N CB -0.106 38.362 38.487 -0.032 0.000 1.008 155 N HN 0.473 nan 8.380 nan 0.000 0.481 156 G N 1.143 109.932 108.800 -0.018 0.000 2.184 156 G HA2 -0.249 3.712 3.960 0.002 0.000 0.264 156 G HA3 -0.249 3.712 3.960 0.002 0.000 0.264 156 G C -0.162 174.734 174.900 -0.005 0.000 0.975 156 G CA 0.061 45.154 45.100 -0.011 0.000 0.642 156 G HN 0.228 nan 8.290 nan 0.000 0.536 157 K N 0.413 120.809 120.400 -0.007 0.000 2.295 157 K HA 0.332 4.653 4.320 0.002 0.000 0.270 157 K C -1.204 175.400 176.600 0.007 0.000 1.011 157 K CA -1.430 54.859 56.287 0.004 0.000 0.953 157 K CB 1.011 33.514 32.500 0.005 0.000 0.956 157 K HN 0.057 nan 8.250 nan 0.000 0.477 158 P HA -0.038 nan 4.420 nan 0.000 0.225 158 P C -0.324 176.989 177.300 0.022 0.000 1.156 158 P CA 1.030 64.142 63.100 0.019 0.000 0.787 158 P CB 0.449 32.166 31.700 0.028 0.000 0.802 159 N N -1.168 117.551 118.700 0.031 0.000 2.405 159 N HA 0.498 5.239 4.740 0.002 0.000 0.285 159 N C -0.409 175.112 175.510 0.019 0.000 1.262 159 N CA -0.463 52.607 53.050 0.033 0.000 0.773 159 N CB 2.274 40.801 38.487 0.067 0.000 1.490 159 N HN -0.132 nan 8.380 nan 0.000 0.486 160 G N 0.148 108.949 108.800 0.003 0.000 2.481 160 G HA2 0.574 4.535 3.960 0.002 0.000 0.315 160 G HA3 0.574 4.535 3.960 0.002 0.000 0.315 160 G C -0.356 174.537 174.900 -0.011 0.000 1.231 160 G CA -0.594 44.487 45.100 -0.031 0.000 0.968 160 G HN 0.353 nan 8.290 nan 0.000 0.482 161 L N 1.375 122.592 121.223 -0.010 0.000 2.485 161 L HA 0.230 4.572 4.340 0.002 0.000 0.275 161 L C 1.511 178.435 176.870 0.090 0.000 1.207 161 L CA -0.335 54.510 54.840 0.008 0.000 0.855 161 L CB 0.520 42.652 42.059 0.122 0.000 1.114 161 L HN 0.703 nan 8.230 nan 0.000 0.485 162 T N -1.073 113.503 114.554 0.036 0.000 2.874 162 T HA 0.338 4.689 4.350 0.002 0.000 0.281 162 T C 1.368 176.154 174.700 0.144 0.000 0.994 162 T CA -0.759 61.408 62.100 0.111 0.000 1.015 162 T CB 1.112 69.991 68.868 0.018 0.000 1.028 162 T HN 0.431 nan 8.240 nan 0.000 0.523 163 I N 1.069 121.705 120.570 0.108 0.000 2.248 163 I HA -0.212 3.960 4.170 0.002 0.000 0.248 163 I C 2.732 178.800 176.117 -0.081 0.000 1.107 163 I CA 1.868 63.117 61.300 -0.084 0.000 1.373 163 I CB -0.578 37.368 38.000 -0.090 0.000 1.055 163 I HN 0.750 nan 8.210 nan 0.000 0.418 164 N N 0.741 119.423 118.700 -0.031 0.000 2.106 164 N HA -0.211 4.530 4.740 0.002 0.000 0.188 164 N C 1.900 177.406 175.510 -0.007 0.000 1.029 164 N CA 1.439 54.481 53.050 -0.013 0.000 0.848 164 N CB -0.061 38.430 38.487 0.007 0.000 1.007 164 N HN 0.278 nan 8.380 nan 0.000 0.423 165 Q N -0.953 118.807 119.800 -0.066 0.000 2.135 165 Q HA -0.074 4.267 4.340 0.002 0.000 0.204 165 Q C 1.961 177.938 176.000 -0.038 0.000 0.981 165 Q CA 1.561 57.259 55.803 -0.174 0.000 0.856 165 Q CB -0.334 28.033 28.738 -0.617 0.000 0.902 165 Q HN 0.547 nan 8.270 nan 0.000 0.425 166 G N -0.047 108.748 108.800 -0.008 0.000 2.408 166 G HA2 -0.076 3.885 3.960 0.002 0.000 0.215 166 G HA3 -0.076 3.885 3.960 0.002 0.000 0.215 166 G C 1.360 176.263 174.900 0.006 0.000 1.156 166 G CA 0.535 45.659 45.100 0.041 0.000 0.793 166 G HN 0.397 nan 8.290 nan 0.000 0.535 167 A N 0.436 123.232 122.820 -0.041 0.000 2.168 167 A HA 0.195 4.516 4.320 0.002 0.000 0.215 167 A C 2.167 179.786 177.584 0.058 0.000 1.152 167 A CA 2.128 54.146 52.037 -0.030 0.000 0.716 167 A CB -0.342 18.621 19.000 -0.062 0.000 0.794 167 A HN 0.537 nan 8.150 nan 0.000 0.465 168 T N -4.439 110.169 114.554 0.091 0.000 3.170 168 T HA 0.320 4.671 4.350 0.002 0.000 0.288 168 T C 1.127 175.919 174.700 0.152 0.000 0.992 168 T CA 0.142 62.330 62.100 0.146 0.000 0.909 168 T CB -0.313 68.665 68.868 0.184 0.000 1.133 168 T HN 0.243 nan 8.240 nan 0.000 0.530 169 I N 2.237 122.884 120.570 0.129 0.000 3.251 169 I HA 0.021 4.192 4.170 0.002 0.000 0.277 169 I C 1.988 178.146 176.117 0.069 0.000 1.268 169 I CA 0.959 62.331 61.300 0.119 0.000 1.449 169 I CB 0.245 38.336 38.000 0.152 0.000 1.083 169 I HN 0.461 nan 8.210 nan 0.000 0.464 170 S N -1.551 114.199 115.700 0.084 0.000 2.540 170 S HA 0.142 4.613 4.470 0.002 0.000 0.218 170 S C 1.146 175.792 174.600 0.077 0.000 0.977 170 S CA -0.029 58.209 58.200 0.064 0.000 0.918 170 S CB 0.495 63.734 63.200 0.066 0.000 0.806 170 S HN 0.201 nan 8.310 nan 0.000 0.496 171 V N 1.346 121.326 119.914 0.110 0.000 3.001 171 V HA 0.160 4.281 4.120 0.002 0.000 0.228 171 V C 2.095 178.286 176.094 0.162 0.000 1.204 171 V CA 0.603 62.992 62.300 0.148 0.000 1.247 171 V CB -0.721 31.212 31.823 0.184 0.000 1.093 171 V HN 0.310 nan 8.190 nan 0.000 0.504 172 N N 0.839 119.644 118.700 0.176 0.000 2.062 172 N HA -0.066 4.675 4.740 0.002 0.000 0.191 172 N C -0.698 174.852 175.510 0.066 0.000 1.042 172 N CA 1.874 55.053 53.050 0.215 0.000 0.845 172 N CB -1.531 37.184 38.487 0.380 0.000 1.024 172 N HN 0.329 nan 8.380 nan 0.000 0.424 173 P HA -0.065 nan 4.420 nan 0.000 0.215 173 P C 1.639 178.874 177.300 -0.108 0.000 1.153 173 P CA 0.901 63.729 63.100 -0.454 0.000 0.853 173 P CB 0.023 31.379 31.700 -0.573 0.000 0.788 174 L N -1.365 119.837 121.223 -0.034 0.000 1.994 174 L HA -0.189 4.152 4.340 0.002 0.000 0.208 174 L C 2.380 179.332 176.870 0.136 0.000 1.071 174 L CA 2.017 56.887 54.840 0.050 0.000 0.745 174 L CB -1.838 40.253 42.059 0.053 0.000 0.892 174 L HN 0.030 nan 8.230 nan 0.000 0.431 175 T N 0.180 114.824 114.554 0.150 0.000 2.592 175 T HA -0.321 4.030 4.350 0.002 0.000 0.267 175 T C 1.962 176.545 174.700 -0.196 0.000 1.060 175 T CA 1.852 64.014 62.100 0.103 0.000 1.167 175 T CB -0.406 68.548 68.868 0.142 0.000 0.863 175 T HN 0.497 nan 8.240 nan 0.000 0.431 176 A N 0.195 122.951 122.820 -0.105 0.000 1.883 176 A HA -0.143 4.178 4.320 0.002 0.000 0.217 176 A C 2.127 179.670 177.584 -0.069 0.000 1.186 176 A CA 1.963 53.931 52.037 -0.115 0.000 0.624 176 A CB -1.177 17.860 19.000 0.063 0.000 0.822 176 A HN 0.632 nan 8.150 nan 0.000 0.444 177 Y N 0.203 120.468 120.300 -0.058 0.000 2.181 177 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 177 Y C 2.023 177.929 175.900 0.011 0.000 1.146 177 Y CA 1.894 59.993 58.100 -0.002 0.000 1.164 177 Y CB -0.178 38.286 38.460 0.007 0.000 0.982 177 Y HN 0.226 nan 8.280 nan 0.000 0.515 178 L N -0.815 120.512 121.223 0.173 0.000 2.109 178 L HA -0.248 4.093 4.340 0.002 0.000 0.207 178 L C 2.481 179.455 176.870 0.173 0.000 1.086 178 L CA 1.273 56.253 54.840 0.233 0.000 0.760 178 L CB -0.450 41.854 42.059 0.409 0.000 0.910 178 L HN 0.297 nan 8.230 nan 0.000 0.437 179 M N -0.660 118.829 119.600 -0.185 0.000 2.159 179 M HA -0.211 4.270 4.480 0.002 0.000 0.263 179 M C 2.152 178.392 176.300 -0.100 0.000 1.063 179 M CA 1.727 56.856 55.300 -0.285 0.000 1.110 179 M CB -0.271 31.949 32.600 -0.633 0.000 1.374 179 M HN 0.271 nan 8.290 nan 0.000 0.411 180 L N -0.834 120.281 121.223 -0.179 0.000 2.341 180 L HA -0.071 4.270 4.340 0.002 0.000 0.214 180 L C 2.327 179.181 176.870 -0.027 0.000 1.115 180 L CA 1.206 55.943 54.840 -0.172 0.000 0.820 180 L CB -0.496 41.434 42.059 -0.215 0.000 0.944 180 L HN 0.435 nan 8.230 nan 0.000 0.452 181 T N -6.722 107.794 114.554 -0.063 0.000 2.964 181 T HA -0.038 4.313 4.350 0.002 0.000 0.249 181 T C 1.571 176.299 174.700 0.048 0.000 1.000 181 T CA -0.018 62.059 62.100 -0.038 0.000 0.992 181 T CB -0.165 68.545 68.868 -0.263 0.000 1.087 181 T HN 0.122 nan 8.240 nan 0.000 0.489 182 H N -0.187 118.870 119.070 -0.021 0.000 2.548 182 H HA 0.351 4.908 4.556 0.002 0.000 0.265 182 H C 0.581 175.610 175.328 -0.497 0.000 0.969 182 H CA 0.338 56.251 56.048 -0.225 0.000 1.155 182 H CB 0.019 29.610 29.762 -0.285 0.000 1.394 182 H HN 0.509 nan 8.280 nan 0.000 0.570 183 Y N -2.296 117.966 120.300 -0.063 0.000 2.723 183 Y HA 0.311 4.862 4.550 0.002 0.000 0.272 183 Y C -0.132 175.723 175.900 -0.074 0.000 1.142 183 Y CA 0.231 58.285 58.100 -0.077 0.000 1.217 183 Y CB 1.160 39.620 38.460 -0.000 0.000 1.391 183 Y HN -0.016 nan 8.280 nan 0.000 0.479 184 V N 1.463 121.429 119.914 0.088 0.000 2.668 184 V HA 0.357 4.478 4.120 0.002 0.000 0.304 184 V C -1.285 174.789 176.094 -0.034 0.000 1.071 184 V CA -1.108 61.203 62.300 0.018 0.000 0.894 184 V CB 1.795 33.633 31.823 0.026 0.000 1.008 184 V HN 0.034 nan 8.190 nan 0.000 0.425 185 K N 6.816 127.196 120.400 -0.035 0.000 2.338 185 K HA 0.391 4.712 4.320 0.002 0.000 0.290 185 K C -0.641 175.904 176.600 -0.092 0.000 1.069 185 K CA -0.100 56.162 56.287 -0.041 0.000 0.941 185 K CB 0.520 33.015 32.500 -0.008 0.000 1.023 185 K HN 0.563 nan 8.250 nan 0.000 0.477 186 L N 3.392 124.478 121.223 -0.227 0.000 2.281 186 L HA 0.116 4.457 4.340 0.002 0.000 0.285 186 L C 0.431 177.207 176.870 -0.157 0.000 1.074 186 L CA -0.346 54.274 54.840 -0.366 0.000 0.817 186 L CB 0.953 42.383 42.059 -1.048 0.000 1.168 186 L HN 0.538 nan 8.230 nan 0.000 0.434 187 T N 5.107 119.630 114.554 -0.051 0.000 2.751 187 T HA 0.135 4.486 4.350 0.002 0.000 0.290 187 T C -2.232 172.522 174.700 0.089 0.000 0.919 187 T CA -0.924 61.199 62.100 0.038 0.000 1.136 187 T CB 0.291 69.181 68.868 0.037 0.000 0.875 187 T HN 0.320 nan 8.240 nan 0.000 0.532 188 P HA 0.097 nan 4.420 nan 0.000 0.261 188 P C 1.151 178.504 177.300 0.088 0.000 1.173 188 P CA 0.987 64.199 63.100 0.185 0.000 0.760 188 P CB 0.183 31.968 31.700 0.141 0.000 0.783 189 G N 2.613 111.449 108.800 0.059 0.000 2.212 189 G HA2 -0.330 3.631 3.960 0.002 0.000 0.266 189 G HA3 -0.330 3.631 3.960 0.002 0.000 0.266 189 G C 0.934 175.822 174.900 -0.019 0.000 0.978 189 G CA 0.746 45.844 45.100 -0.002 0.000 0.632 189 G HN 0.544 nan 8.290 nan 0.000 0.537 190 K N -0.490 119.911 120.400 0.002 0.000 2.363 190 K HA 0.170 4.491 4.320 0.002 0.000 0.215 190 K C 0.271 176.887 176.600 0.028 0.000 1.179 190 K CA 0.096 56.403 56.287 0.033 0.000 0.856 190 K CB 0.223 32.763 32.500 0.066 0.000 1.371 190 K HN 0.230 nan 8.250 nan 0.000 0.455 191 D N -0.178 120.238 120.400 0.027 0.000 2.358 191 D HA 0.114 4.755 4.640 0.002 0.000 0.244 191 D C -0.635 175.662 176.300 -0.005 0.000 1.163 191 D CA 0.234 54.293 54.000 0.099 0.000 0.945 191 D CB 0.566 41.385 40.800 0.032 0.000 1.152 191 D HN -0.014 nan 8.370 nan 0.000 0.451 192 W N 0.503 121.805 121.300 0.003 0.000 2.844 192 W HA 0.422 5.083 4.660 0.002 0.000 0.340 192 W C -0.403 176.165 176.519 0.081 0.000 1.093 192 W CA -1.021 56.333 57.345 0.016 0.000 1.212 192 W CB 0.809 30.272 29.460 0.004 0.000 1.422 192 W HN 0.186 nan 8.180 nan 0.000 0.515 193 F N 2.122 122.206 119.950 0.223 0.000 2.538 193 F HA 0.856 5.384 4.527 0.002 0.000 0.325 193 F C -1.200 174.732 175.800 0.221 0.000 1.066 193 F CA -1.750 56.346 58.000 0.159 0.000 0.946 193 F CB 1.327 40.367 39.000 0.067 0.000 1.199 193 F HN 0.283 nan 8.300 nan 0.000 0.473 194 I N 2.973 123.723 120.570 0.299 0.000 2.608 194 I HA 0.397 4.568 4.170 0.002 0.000 0.295 194 I C -1.699 174.587 176.117 0.282 0.000 1.049 194 I CA -0.685 60.721 61.300 0.178 0.000 1.063 194 I CB 2.086 40.179 38.000 0.154 0.000 1.248 194 I HN 0.992 nan 8.210 nan 0.000 0.424 195 Q N 4.831 124.767 119.800 0.227 0.000 2.389 195 Q HA 0.450 4.791 4.340 0.002 0.000 0.277 195 Q C -1.709 174.396 176.000 0.175 0.000 1.082 195 Q CA -0.979 54.977 55.803 0.255 0.000 0.810 195 Q CB 2.173 31.121 28.738 0.349 0.000 1.374 195 Q HN 0.703 nan 8.270 nan 0.000 0.422 196 N N 0.413 119.208 118.700 0.159 0.000 2.495 196 N HA 0.413 5.154 4.740 0.002 0.000 0.294 196 N C 0.606 176.191 175.510 0.125 0.000 1.276 196 N CA 0.152 53.269 53.050 0.111 0.000 0.973 196 N CB -0.147 38.385 38.487 0.074 0.000 1.143 196 N HN 1.002 nan 8.380 nan 0.000 0.589 197 G N -2.215 106.637 108.800 0.087 0.000 2.390 197 G HA2 -0.198 3.764 3.960 0.002 0.000 0.299 197 G HA3 -0.198 3.764 3.960 0.002 0.000 0.299 197 G C 0.931 175.899 174.900 0.113 0.000 1.002 197 G CA 0.727 45.881 45.100 0.090 0.000 0.979 197 G HN 0.999 nan 8.290 nan 0.000 0.513 198 G N -0.336 108.520 108.800 0.094 0.000 2.462 198 G HA2 -0.010 3.951 3.960 0.002 0.000 0.220 198 G HA3 -0.010 3.951 3.960 0.002 0.000 0.220 198 G C 1.724 176.665 174.900 0.068 0.000 1.121 198 G CA 1.913 47.068 45.100 0.090 0.000 0.758 198 G HN 1.428 nan 8.290 nan 0.000 0.559 199 T N -0.942 113.644 114.554 0.053 0.000 3.107 199 T HA 0.264 4.615 4.350 0.002 0.000 0.249 199 T C 1.362 176.082 174.700 0.035 0.000 1.096 199 T CA 0.492 62.612 62.100 0.034 0.000 1.012 199 T CB -0.094 68.789 68.868 0.024 0.000 0.977 199 T HN 0.329 nan 8.240 nan 0.000 0.527 200 S N 0.587 116.325 115.700 0.063 0.000 2.600 200 S HA 0.656 5.127 4.470 0.002 0.000 0.265 200 S C 1.857 176.490 174.600 0.054 0.000 1.325 200 S CA -0.332 57.915 58.200 0.078 0.000 1.002 200 S CB 0.987 64.265 63.200 0.130 0.000 0.921 200 S HN 0.399 nan 8.310 nan 0.000 0.554 201 A N 1.878 124.731 122.820 0.055 0.000 1.869 201 A HA -0.094 4.227 4.320 0.002 0.000 0.218 201 A C 2.226 179.814 177.584 0.006 0.000 1.203 201 A CA 2.186 54.214 52.037 -0.014 0.000 0.638 201 A CB -1.595 17.467 19.000 0.104 0.000 0.831 201 A HN 0.869 nan 8.150 nan 0.000 0.450 202 V N -0.171 119.861 119.914 0.198 0.000 2.261 202 V HA -0.183 3.938 4.120 0.002 0.000 0.246 202 V C 2.879 179.077 176.094 0.174 0.000 1.047 202 V CA 2.074 64.520 62.300 0.244 0.000 1.015 202 V CB -1.646 30.292 31.823 0.192 0.000 0.642 202 V HN 0.669 nan 8.190 nan 0.000 0.446 203 G N -0.223 108.684 108.800 0.179 0.000 2.513 203 G HA2 -0.338 3.623 3.960 0.002 0.000 0.219 203 G HA3 -0.338 3.623 3.960 0.002 0.000 0.219 203 G C 1.663 176.631 174.900 0.113 0.000 1.160 203 G CA 1.370 46.570 45.100 0.167 0.000 0.767 203 G HN 0.490 nan 8.290 nan 0.000 0.571 204 K N -0.705 119.709 120.400 0.022 0.000 2.057 204 K HA -0.046 4.275 4.320 0.002 0.000 0.207 204 K C 2.253 178.846 176.600 -0.012 0.000 1.049 204 K CA 1.270 57.530 56.287 -0.045 0.000 0.931 204 K CB -0.337 32.070 32.500 -0.156 0.000 0.714 204 K HN 0.523 nan 8.250 nan 0.000 0.440 205 Y N 0.397 120.745 120.300 0.081 0.000 2.224 205 Y HA -0.248 4.303 4.550 0.002 0.000 0.289 205 Y C 2.466 178.400 175.900 0.056 0.000 1.146 205 Y CA 0.612 58.751 58.100 0.066 0.000 1.182 205 Y CB -0.102 38.404 38.460 0.076 0.000 0.983 205 Y HN 0.134 nan 8.280 nan 0.000 0.524 206 A N -0.514 122.437 122.820 0.218 0.000 1.898 206 A HA -0.181 4.140 4.320 0.002 0.000 0.216 206 A C 2.334 180.083 177.584 0.275 0.000 1.181 206 A CA 1.902 54.036 52.037 0.163 0.000 0.620 206 A CB -0.933 18.149 19.000 0.138 0.000 0.819 206 A HN 0.369 nan 8.150 nan 0.000 0.442 207 S N -0.246 115.604 115.700 0.251 0.000 2.383 207 S HA -0.215 4.256 4.470 0.002 0.000 0.229 207 S C 2.078 176.732 174.600 0.090 0.000 1.030 207 S CA 1.646 59.960 58.200 0.189 0.000 1.002 207 S CB -0.291 62.962 63.200 0.087 0.000 0.829 207 S HN 0.707 nan 8.310 nan 0.000 0.467 208 Q N 0.243 120.075 119.800 0.053 0.000 2.096 208 Q HA 0.100 4.441 4.340 0.002 0.000 0.197 208 Q C 2.144 178.057 176.000 -0.145 0.000 0.964 208 Q CA 0.938 56.713 55.803 -0.047 0.000 0.838 208 Q CB -0.209 28.513 28.738 -0.028 0.000 0.906 208 Q HN 0.506 nan 8.270 nan 0.000 0.444 209 I N 0.290 120.814 120.570 -0.075 0.000 2.202 209 I HA -0.187 3.984 4.170 0.002 0.000 0.242 209 I C 2.331 178.332 176.117 -0.193 0.000 1.091 209 I CA 1.119 62.331 61.300 -0.147 0.000 1.368 209 I CB -0.650 37.380 38.000 0.050 0.000 1.058 209 I HN 0.292 nan 8.210 nan 0.000 0.410 210 G N 0.892 109.686 108.800 -0.011 0.000 2.469 210 G HA2 -0.326 3.635 3.960 0.002 0.000 0.219 210 G HA3 -0.326 3.635 3.960 0.002 0.000 0.219 210 G C 1.715 176.564 174.900 -0.086 0.000 1.150 210 G CA 0.975 46.133 45.100 0.096 0.000 0.763 210 G HN 0.319 nan 8.290 nan 0.000 0.561 211 K N -0.070 120.271 120.400 -0.097 0.000 2.057 211 K HA 0.027 4.348 4.320 0.002 0.000 0.207 211 K C 2.519 178.987 176.600 -0.219 0.000 1.049 211 K CA 0.942 57.141 56.287 -0.147 0.000 0.931 211 K CB -0.237 32.182 32.500 -0.136 0.000 0.714 211 K HN 0.369 nan 8.250 nan 0.000 0.440 212 L N 0.671 121.706 121.223 -0.314 0.000 2.109 212 L HA -0.111 4.230 4.340 0.002 0.000 0.207 212 L C 2.113 178.815 176.870 -0.280 0.000 1.086 212 L CA 0.754 55.375 54.840 -0.366 0.000 0.760 212 L CB -0.142 41.493 42.059 -0.706 0.000 0.910 212 L HN 0.172 nan 8.230 nan 0.000 0.437 213 L N -0.903 120.078 121.223 -0.404 0.000 2.558 213 L HA 0.031 4.372 4.340 0.002 0.000 0.225 213 L C 0.512 177.116 176.870 -0.444 0.000 1.128 213 L CA 0.226 54.737 54.840 -0.548 0.000 0.868 213 L CB -0.360 40.985 42.059 -1.190 0.000 1.006 213 L HN 0.445 nan 8.230 nan 0.000 0.454 214 N N -0.789 117.743 118.700 -0.281 0.000 2.862 214 N HA -0.192 4.549 4.740 0.002 0.000 0.248 214 N C -0.322 175.250 175.510 0.104 0.000 1.116 214 N CA -0.064 52.935 53.050 -0.085 0.000 0.727 214 N CB -1.042 37.426 38.487 -0.031 0.000 1.083 214 N HN 0.192 nan 8.380 nan 0.000 0.555 215 F N 0.536 120.455 119.950 -0.052 0.000 2.410 215 F HA 0.316 4.844 4.527 0.002 0.000 0.348 215 F C 1.125 176.801 175.800 -0.207 0.000 1.106 215 F CA -1.253 56.719 58.000 -0.046 0.000 1.163 215 F CB 0.630 39.723 39.000 0.155 0.000 1.129 215 F HN 0.038 nan 8.300 nan 0.000 0.516 216 N N 1.907 120.435 118.700 -0.288 0.000 2.525 216 N HA 0.216 4.957 4.740 0.002 0.000 0.271 216 N C -0.590 174.511 175.510 -0.681 0.000 1.194 216 N CA 0.003 52.546 53.050 -0.845 0.000 0.964 216 N CB 1.667 38.961 38.487 -1.988 0.000 1.126 216 N HN 0.649 nan 8.380 nan 0.000 0.452 217 S N 0.260 115.586 115.700 -0.623 0.000 2.556 217 S HA 0.641 5.112 4.470 0.002 0.000 0.271 217 S C -0.706 173.843 174.600 -0.086 0.000 1.135 217 S CA -0.927 56.965 58.200 -0.514 0.000 0.858 217 S CB 1.186 63.678 63.200 -1.180 0.000 1.114 217 S HN 0.372 nan 8.310 nan 0.000 0.468 218 I N 1.837 122.404 120.570 -0.005 0.000 2.406 218 I HA 0.436 4.607 4.170 0.002 0.000 0.290 218 I C -0.229 175.885 176.117 -0.006 0.000 0.999 218 I CA -0.448 60.892 61.300 0.067 0.000 1.124 218 I CB 2.088 40.194 38.000 0.175 0.000 1.289 218 I HN 0.611 nan 8.210 nan 0.000 0.441 219 S N 4.791 120.499 115.700 0.013 0.000 2.451 219 S HA 0.565 5.036 4.470 0.002 0.000 0.301 219 S C -0.361 174.278 174.600 0.064 0.000 1.116 219 S CA -0.549 57.675 58.200 0.041 0.000 1.093 219 S CB 1.771 64.989 63.200 0.030 0.000 1.017 219 S HN 0.278 nan 8.310 nan 0.000 0.482 220 V N 5.605 125.563 119.914 0.074 0.000 2.459 220 V HA 0.625 4.746 4.120 0.002 0.000 0.295 220 V C 0.054 176.176 176.094 0.047 0.000 1.029 220 V CA -0.611 61.724 62.300 0.059 0.000 0.874 220 V CB 1.018 32.878 31.823 0.061 0.000 0.985 220 V HN 0.828 nan 8.190 nan 0.000 0.438 221 I N 1.460 122.046 120.570 0.027 0.000 3.174 221 I HA 0.710 4.881 4.170 0.002 0.000 0.313 221 I C -0.385 175.736 176.117 0.006 0.000 1.155 221 I CA -1.361 59.952 61.300 0.021 0.000 0.977 221 I CB 2.295 40.307 38.000 0.019 0.000 1.248 221 I HN 0.371 nan 8.210 nan 0.000 0.453 222 R N 1.554 122.057 120.500 0.006 0.000 2.441 222 R HA 0.218 4.559 4.340 0.002 0.000 0.284 222 R C -0.582 175.714 176.300 -0.007 0.000 1.070 222 R CA -0.571 55.527 56.100 -0.002 0.000 1.047 222 R CB 0.530 30.831 30.300 0.002 0.000 1.016 222 R HN 0.582 nan 8.270 nan 0.000 0.477 223 D N 1.826 122.216 120.400 -0.016 0.000 2.378 223 D HA 0.044 4.685 4.640 0.002 0.000 0.238 223 D C -0.254 176.040 176.300 -0.010 0.000 1.180 223 D CA 0.412 54.402 54.000 -0.017 0.000 0.895 223 D CB 0.705 41.490 40.800 -0.024 0.000 1.192 223 D HN 0.480 nan 8.370 nan 0.000 0.438 224 R N 1.004 121.499 120.500 -0.008 0.000 2.664 224 R HA 0.256 4.597 4.340 0.002 0.000 0.266 224 R C -2.521 173.777 176.300 -0.004 0.000 1.046 224 R CA -1.231 54.867 56.100 -0.005 0.000 0.885 224 R CB 0.148 30.447 30.300 -0.002 0.000 1.254 224 R HN 0.093 nan 8.270 nan 0.000 0.465 225 P HA -0.193 nan 4.420 nan 0.000 0.217 225 P C 0.155 177.454 177.300 -0.001 0.000 1.151 225 P CA 1.589 64.687 63.100 -0.003 0.000 0.849 225 P CB 0.014 31.712 31.700 -0.002 0.000 0.787 226 N N -0.590 118.109 118.700 -0.001 0.000 2.546 226 N HA 0.035 4.776 4.740 0.002 0.000 0.286 226 N C 0.991 176.501 175.510 0.000 0.000 1.259 226 N CA -0.291 52.759 53.050 -0.000 0.000 0.939 226 N CB -0.479 38.008 38.487 -0.000 0.000 1.243 226 N HN 0.020 nan 8.380 nan 0.000 0.511 227 L N 0.994 122.217 121.223 -0.000 0.000 2.013 227 L HA -0.170 4.171 4.340 0.002 0.000 0.212 227 L C 1.179 178.051 176.870 0.003 0.000 1.073 227 L CA 2.071 56.911 54.840 0.000 0.000 0.753 227 L CB -0.515 41.542 42.059 -0.003 0.000 0.890 227 L HN 0.068 nan 8.230 nan 0.000 0.432 228 D N -0.448 119.955 120.400 0.005 0.000 2.123 228 D HA -0.262 4.379 4.640 0.002 0.000 0.196 228 D C 2.014 178.316 176.300 0.004 0.000 0.992 228 D CA 1.659 55.663 54.000 0.007 0.000 0.833 228 D CB -0.171 40.634 40.800 0.008 0.000 0.954 228 D HN 0.686 nan 8.370 nan 0.000 0.455 229 E N 0.842 121.044 120.200 0.002 0.000 2.047 229 E HA -0.135 4.216 4.350 0.002 0.000 0.191 229 E C 2.125 178.725 176.600 -0.000 0.000 0.987 229 E CA 0.827 57.228 56.400 0.001 0.000 0.799 229 E CB 0.093 29.793 29.700 0.000 0.000 0.752 229 E HN 0.006 nan 8.360 nan 0.000 0.449 230 V N 0.984 120.898 119.914 0.001 0.000 2.295 230 V HA -0.251 3.871 4.120 0.002 0.000 0.246 230 V C 2.557 178.651 176.094 0.000 0.000 1.049 230 V CA 1.520 63.821 62.300 0.001 0.000 1.024 230 V CB -0.366 31.459 31.823 0.002 0.000 0.648 230 V HN 0.222 nan 8.190 nan 0.000 0.447 231 V N 0.311 120.225 119.914 0.001 0.000 2.282 231 V HA -0.323 3.798 4.120 0.002 0.000 0.249 231 V C 2.702 178.792 176.094 -0.006 0.000 1.057 231 V CA 2.320 64.620 62.300 0.000 0.000 1.032 231 V CB -1.122 30.704 31.823 0.006 0.000 0.645 231 V HN 0.585 nan 8.190 nan 0.000 0.447 232 A N -1.358 121.460 122.820 -0.005 0.000 1.930 232 A HA -0.213 4.108 4.320 0.002 0.000 0.217 232 A C 2.516 180.093 177.584 -0.012 0.000 1.175 232 A CA 2.116 54.148 52.037 -0.009 0.000 0.627 232 A CB -0.702 18.295 19.000 -0.005 0.000 0.815 232 A HN 0.463 nan 8.150 nan 0.000 0.443 233 S N -0.507 115.187 115.700 -0.009 0.000 2.356 233 S HA -0.080 4.391 4.470 0.002 0.000 0.223 233 S C 1.877 176.469 174.600 -0.013 0.000 1.032 233 S CA 1.469 59.663 58.200 -0.010 0.000 1.005 233 S CB -0.397 62.799 63.200 -0.006 0.000 0.867 233 S HN 0.517 nan 8.310 nan 0.000 0.449 234 L N 0.684 121.900 121.223 -0.011 0.000 2.109 234 L HA -0.021 4.320 4.340 0.002 0.000 0.207 234 L C 2.546 179.403 176.870 -0.022 0.000 1.086 234 L CA 1.055 55.888 54.840 -0.011 0.000 0.760 234 L CB -0.391 41.666 42.059 -0.003 0.000 0.910 234 L HN 0.238 nan 8.230 nan 0.000 0.437 235 K N 0.083 120.466 120.400 -0.029 0.000 2.097 235 K HA -0.242 4.080 4.320 0.002 0.000 0.206 235 K C 2.013 178.587 176.600 -0.044 0.000 1.049 235 K CA 1.538 57.799 56.287 -0.044 0.000 0.933 235 K CB 0.037 32.511 32.500 -0.043 0.000 0.717 235 K HN 0.164 nan 8.250 nan 0.000 0.442 236 E N 1.253 121.433 120.200 -0.034 0.000 2.107 236 E HA -0.114 4.237 4.350 0.002 0.000 0.191 236 E C 1.761 178.338 176.600 -0.038 0.000 0.982 236 E CA 0.847 57.227 56.400 -0.034 0.000 0.809 236 E CB -0.137 29.549 29.700 -0.024 0.000 0.756 236 E HN 0.189 nan 8.360 nan 0.000 0.459 237 L N -1.080 120.124 121.223 -0.031 0.000 2.083 237 L HA 0.007 4.348 4.340 0.002 0.000 0.209 237 L C 1.793 178.638 176.870 -0.042 0.000 1.083 237 L CA 1.309 56.131 54.840 -0.030 0.000 0.752 237 L CB -0.181 41.868 42.059 -0.017 0.000 0.899 237 L HN 0.526 nan 8.230 nan 0.000 0.433 238 G N -1.960 106.814 108.800 -0.044 0.000 3.288 238 G HA2 -0.012 3.949 3.960 0.002 0.000 0.219 238 G HA3 -0.012 3.949 3.960 0.002 0.000 0.219 238 G C 0.237 175.095 174.900 -0.070 0.000 0.944 238 G CA -0.211 44.853 45.100 -0.060 0.000 0.854 238 G HN 0.362 nan 8.290 nan 0.000 0.632 239 A N 0.802 123.586 122.820 -0.060 0.000 2.520 239 A HA 0.573 4.894 4.320 0.002 0.000 0.245 239 A C 1.507 179.014 177.584 -0.128 0.000 1.072 239 A CA 1.539 53.522 52.037 -0.090 0.000 0.761 239 A CB 0.312 19.279 19.000 -0.055 0.000 1.004 239 A HN 0.486 nan 8.150 nan 0.000 0.499 240 T N 1.690 116.136 114.554 -0.180 0.000 2.852 240 T HA 0.043 4.394 4.350 0.002 0.000 0.256 240 T C 0.656 175.235 174.700 -0.201 0.000 1.038 240 T CA 1.066 63.039 62.100 -0.212 0.000 1.141 240 T CB -0.008 68.651 68.868 -0.348 0.000 0.869 240 T HN 0.718 nan 8.240 nan 0.000 0.439 241 Q N 0.443 120.136 119.800 -0.178 0.000 2.397 241 Q HA 0.631 4.972 4.340 0.002 0.000 0.275 241 Q C -1.427 174.522 176.000 -0.085 0.000 1.090 241 Q CA -0.513 55.137 55.803 -0.255 0.000 0.809 241 Q CB 3.058 31.390 28.738 -0.677 0.000 1.362 241 Q HN 0.078 nan 8.270 nan 0.000 0.431 242 V N 3.134 123.030 119.914 -0.030 0.000 2.588 242 V HA 0.632 4.753 4.120 0.002 0.000 0.304 242 V C -0.068 176.077 176.094 0.085 0.000 1.042 242 V CA -0.716 61.601 62.300 0.028 0.000 0.877 242 V CB 1.809 33.638 31.823 0.011 0.000 0.996 242 V HN 0.738 nan 8.190 nan 0.000 0.425 243 I N 1.208 121.831 120.570 0.087 0.000 3.042 243 I HA 0.863 5.034 4.170 0.002 0.000 0.310 243 I C 0.271 176.371 176.117 -0.028 0.000 1.117 243 I CA -0.604 60.719 61.300 0.038 0.000 1.003 243 I CB 2.617 40.667 38.000 0.083 0.000 1.228 243 I HN 0.634 nan 8.210 nan 0.000 0.443 244 T N -0.952 113.540 114.554 -0.102 0.000 2.816 244 T HA 0.290 4.641 4.350 0.002 0.000 0.282 244 T C 0.728 175.380 174.700 -0.080 0.000 0.993 244 T CA -0.477 61.574 62.100 -0.081 0.000 0.994 244 T CB 1.235 70.047 68.868 -0.093 0.000 1.025 244 T HN 0.685 nan 8.240 nan 0.000 0.529 245 E N 0.467 120.638 120.200 -0.048 0.000 2.338 245 E HA -0.105 4.247 4.350 0.002 0.000 0.197 245 E C 1.379 177.946 176.600 -0.055 0.000 1.007 245 E CA 0.734 57.112 56.400 -0.036 0.000 0.849 245 E CB -0.073 29.616 29.700 -0.017 0.000 0.774 245 E HN 0.630 nan 8.360 nan 0.000 0.506 246 D N 0.776 121.129 120.400 -0.079 0.000 2.120 246 D HA -0.100 4.541 4.640 0.002 0.000 0.202 246 D C 1.917 178.137 176.300 -0.134 0.000 0.972 246 D CA 0.714 54.662 54.000 -0.087 0.000 0.837 246 D CB -0.035 40.716 40.800 -0.081 0.000 0.989 246 D HN 0.271 nan 8.370 nan 0.000 0.469 247 Q N 0.578 120.228 119.800 -0.249 0.000 2.124 247 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 247 Q C 1.883 177.755 176.000 -0.214 0.000 0.977 247 Q CA 0.907 56.425 55.803 -0.476 0.000 0.850 247 Q CB -0.115 27.992 28.738 -1.052 0.000 0.901 247 Q HN 0.118 nan 8.270 nan 0.000 0.429 248 N N 1.061 119.694 118.700 -0.111 0.000 2.223 248 N HA -0.150 4.591 4.740 0.002 0.000 0.185 248 N C 0.989 176.497 175.510 -0.002 0.000 1.016 248 N CA 1.402 54.446 53.050 -0.010 0.000 0.863 248 N CB -0.119 38.367 38.487 -0.002 0.000 0.983 248 N HN 0.282 nan 8.380 nan 0.000 0.429 249 N N -1.047 117.639 118.700 -0.023 0.000 2.354 249 N HA -0.057 4.684 4.740 0.002 0.000 0.179 249 N C -0.101 175.407 175.510 -0.003 0.000 1.021 249 N CA 0.032 53.073 53.050 -0.016 0.000 0.887 249 N CB -0.011 38.462 38.487 -0.023 0.000 0.974 249 N HN 0.028 nan 8.380 nan 0.000 0.437 250 S N 0.887 116.592 115.700 0.009 0.000 2.488 250 S HA 0.093 4.564 4.470 0.002 0.000 0.278 250 S C 1.143 175.775 174.600 0.055 0.000 1.259 250 S CA -0.471 57.751 58.200 0.037 0.000 1.061 250 S CB 1.150 64.389 63.200 0.065 0.000 0.910 250 S HN 0.227 nan 8.310 nan 0.000 0.491 251 R N 3.361 123.875 120.500 0.022 0.000 2.073 251 R HA -0.061 4.280 4.340 0.002 0.000 0.229 251 R C 1.866 178.164 176.300 -0.003 0.000 1.120 251 R CA 1.725 57.825 56.100 0.001 0.000 0.967 251 R CB -0.359 29.934 30.300 -0.011 0.000 0.862 251 R HN 0.731 nan 8.270 nan 0.000 0.436 252 E N -0.147 120.062 120.200 0.015 0.000 2.118 252 E HA -0.209 4.142 4.350 0.002 0.000 0.195 252 E C 1.420 178.026 176.600 0.010 0.000 0.992 252 E CA 1.426 57.831 56.400 0.008 0.000 0.804 252 E CB -0.267 29.448 29.700 0.025 0.000 0.741 252 E HN 0.410 nan 8.360 nan 0.000 0.458 253 F N -0.157 119.738 119.950 -0.092 0.000 2.367 253 F HA 0.155 4.683 4.527 0.002 0.000 0.298 253 F C 1.931 177.623 175.800 -0.180 0.000 1.094 253 F CA 1.161 59.085 58.000 -0.127 0.000 1.409 253 F CB -0.486 38.453 39.000 -0.101 0.000 1.064 253 F HN 0.104 nan 8.300 nan 0.000 0.528 254 G N 1.385 110.125 108.800 -0.099 0.000 2.649 254 G HA2 -0.322 3.640 3.960 0.002 0.000 0.220 254 G HA3 -0.322 3.640 3.960 0.002 0.000 0.220 254 G C -0.530 174.175 174.900 -0.325 0.000 1.189 254 G CA 1.255 46.254 45.100 -0.169 0.000 0.777 254 G HN 0.282 nan 8.290 nan 0.000 0.602 255 P HA -0.086 nan 4.420 nan 0.000 0.215 255 P C 2.126 179.126 177.300 -0.499 0.000 1.157 255 P CA 2.151 65.050 63.100 -0.334 0.000 0.874 255 P CB -0.407 31.135 31.700 -0.263 0.000 0.790 256 T N -0.286 113.839 114.554 -0.715 0.000 2.649 256 T HA -0.222 4.129 4.350 0.002 0.000 0.268 256 T C 1.735 175.621 174.700 -1.357 0.000 1.036 256 T CA 1.417 62.894 62.100 -1.038 0.000 1.157 256 T CB -1.030 66.958 68.868 -1.468 0.000 0.861 256 T HN 0.096 nan 8.240 nan 0.000 0.445 257 I N 0.498 120.364 120.570 -1.174 0.000 2.142 257 I HA -0.188 3.983 4.170 0.002 0.000 0.240 257 I C 2.617 178.448 176.117 -0.477 0.000 1.078 257 I CA 1.419 62.229 61.300 -0.817 0.000 1.343 257 I CB -0.317 37.459 38.000 -0.372 0.000 1.046 257 I HN 0.211 nan 8.210 nan 0.000 0.405 258 K N 0.317 120.486 120.400 -0.385 0.000 2.063 258 K HA -0.273 4.048 4.320 0.002 0.000 0.208 258 K C 2.046 178.506 176.600 -0.234 0.000 1.048 258 K CA 1.784 57.914 56.287 -0.261 0.000 0.928 258 K CB -0.209 32.167 32.500 -0.207 0.000 0.713 258 K HN 0.173 nan 8.250 nan 0.000 0.442 259 E N 0.356 120.380 120.200 -0.294 0.000 2.110 259 E HA -0.182 4.169 4.350 0.002 0.000 0.193 259 E C 1.591 178.150 176.600 -0.069 0.000 0.988 259 E CA 1.197 57.476 56.400 -0.200 0.000 0.804 259 E CB -0.110 29.436 29.700 -0.257 0.000 0.745 259 E HN 0.289 nan 8.360 nan 0.000 0.458 260 W N 0.432 121.616 121.300 -0.193 0.000 2.358 260 W HA -0.053 4.608 4.660 0.002 0.000 0.303 260 W C 2.202 178.598 176.519 -0.205 0.000 1.208 260 W CA 0.703 57.946 57.345 -0.170 0.000 1.274 260 W CB -1.055 28.237 29.460 -0.281 0.000 1.138 260 W HN 0.176 nan 8.180 nan 0.000 0.515 261 I N 0.315 120.775 120.570 -0.183 0.000 2.142 261 I HA -0.318 3.853 4.170 0.002 0.000 0.240 261 I C 2.568 178.686 176.117 0.002 0.000 1.078 261 I CA 1.731 62.845 61.300 -0.310 0.000 1.343 261 I CB -0.698 37.036 38.000 -0.444 0.000 1.046 261 I HN -0.155 nan 8.210 nan 0.000 0.405 262 K N 0.360 120.748 120.400 -0.021 0.000 2.074 262 K HA -0.267 4.054 4.320 0.002 0.000 0.209 262 K C 2.220 178.860 176.600 0.066 0.000 1.048 262 K CA 1.546 57.842 56.287 0.015 0.000 0.926 262 K CB -0.005 32.484 32.500 -0.019 0.000 0.713 262 K HN 0.219 nan 8.250 nan 0.000 0.444 263 Q N 0.156 120.011 119.800 0.092 0.000 2.224 263 Q HA -0.099 4.242 4.340 0.002 0.000 0.203 263 Q C 2.150 178.243 176.000 0.156 0.000 0.970 263 Q CA 1.625 57.498 55.803 0.116 0.000 0.865 263 Q CB -0.103 28.716 28.738 0.135 0.000 0.922 263 Q HN 0.499 nan 8.270 nan 0.000 0.445 264 S N -0.950 114.892 115.700 0.237 0.000 2.423 264 S HA -0.012 4.460 4.470 0.002 0.000 0.231 264 S C 1.595 176.308 174.600 0.187 0.000 1.014 264 S CA 1.124 59.491 58.200 0.278 0.000 0.965 264 S CB -0.212 63.338 63.200 0.583 0.000 0.785 264 S HN 0.483 nan 8.310 nan 0.000 0.495 265 G N 0.135 109.028 108.800 0.156 0.000 2.162 265 G HA2 -0.058 3.903 3.960 0.002 0.000 0.260 265 G HA3 -0.058 3.903 3.960 0.002 0.000 0.260 265 G C 0.361 175.335 174.900 0.124 0.000 0.976 265 G CA 0.209 45.376 45.100 0.111 0.000 0.655 265 G HN 1.200 nan 8.290 nan 0.000 0.533 266 G N -1.243 107.671 108.800 0.190 0.000 3.108 266 G HA2 0.725 4.686 3.960 0.002 0.000 0.268 266 G HA3 0.725 4.686 3.960 0.002 0.000 0.268 266 G C -0.772 174.261 174.900 0.222 0.000 1.361 266 G CA -0.431 44.793 45.100 0.206 0.000 1.047 266 G HN 0.345 nan 8.290 nan 0.000 0.540 267 E N -0.947 119.389 120.200 0.227 0.000 2.312 267 E HA 0.520 4.871 4.350 0.002 0.000 0.267 267 E C -0.834 175.891 176.600 0.210 0.000 0.894 267 E CA -1.061 55.431 56.400 0.154 0.000 0.773 267 E CB 2.530 32.288 29.700 0.096 0.000 1.241 267 E HN 0.557 nan 8.360 nan 0.000 0.432 268 A N 2.204 125.085 122.820 0.102 0.000 2.437 268 A HA 0.159 4.480 4.320 0.002 0.000 0.303 268 A C 0.453 178.112 177.584 0.126 0.000 1.324 268 A CA -0.011 52.106 52.037 0.132 0.000 0.983 268 A CB -0.115 18.898 19.000 0.022 0.000 1.142 268 A HN 0.546 nan 8.150 nan 0.000 0.541 269 K N 1.105 121.591 120.400 0.142 0.000 2.367 269 K HA 0.248 4.569 4.320 0.002 0.000 0.195 269 K C -0.456 176.204 176.600 0.101 0.000 1.060 269 K CA 0.182 56.529 56.287 0.100 0.000 1.022 269 K CB 0.411 32.949 32.500 0.062 0.000 0.894 269 K HN 0.550 nan 8.250 nan 0.000 0.540 270 L N 0.167 121.475 121.223 0.141 0.000 2.431 270 L HA 0.566 4.907 4.340 0.002 0.000 0.266 270 L C -1.933 175.059 176.870 0.204 0.000 0.978 270 L CA -0.692 54.231 54.840 0.137 0.000 0.822 270 L CB 2.006 44.122 42.059 0.095 0.000 1.310 270 L HN -0.054 nan 8.230 nan 0.000 0.409 271 A N 5.648 128.575 122.820 0.178 0.000 2.343 271 A HA 0.804 5.125 4.320 0.002 0.000 0.316 271 A C -1.518 176.178 177.584 0.187 0.000 1.104 271 A CA -0.483 51.681 52.037 0.212 0.000 0.768 271 A CB 0.932 20.071 19.000 0.231 0.000 1.213 271 A HN 0.667 nan 8.150 nan 0.000 0.456 272 L N 2.700 124.062 121.223 0.231 0.000 2.298 272 L HA 0.428 4.769 4.340 0.002 0.000 0.284 272 L C -0.309 176.724 176.870 0.272 0.000 1.013 272 L CA -0.665 54.323 54.840 0.246 0.000 0.824 272 L CB 1.532 43.741 42.059 0.251 0.000 1.221 272 L HN 0.804 nan 8.230 nan 0.000 0.418 273 N N 2.250 121.090 118.700 0.234 0.000 2.372 273 N HA 0.393 5.134 4.740 0.002 0.000 0.285 273 N C 0.081 175.517 175.510 -0.123 0.000 1.008 273 N CA -0.729 52.380 53.050 0.098 0.000 0.880 273 N CB 1.524 40.063 38.487 0.087 0.000 1.239 273 N HN 0.661 nan 8.380 nan 0.000 0.484 274 C N 1.251 120.415 119.300 -0.226 0.000 3.525 274 C HA 0.495 4.956 4.460 0.002 0.000 0.289 274 C C 0.879 175.761 174.990 -0.180 0.000 1.496 274 C CA -0.381 58.373 59.018 -0.440 0.000 1.804 274 C CB -1.259 26.090 27.740 -0.653 0.000 2.708 274 C HN 0.469 nan 8.230 nan 0.000 0.642 275 V N 1.181 121.045 119.914 -0.084 0.000 2.996 275 V HA 0.634 4.755 4.120 0.002 0.000 0.235 275 V C 1.776 177.861 176.094 -0.016 0.000 1.205 275 V CA 1.508 63.788 62.300 -0.033 0.000 1.225 275 V CB -0.681 31.138 31.823 -0.006 0.000 0.995 275 V HN 1.045 nan 8.190 nan 0.000 0.484 276 G N -0.147 108.649 108.800 -0.007 0.000 2.642 276 G HA2 0.283 4.244 3.960 0.002 0.000 0.231 276 G HA3 0.283 4.244 3.960 0.002 0.000 0.231 276 G C 0.624 175.530 174.900 0.010 0.000 1.338 276 G CA -0.394 44.709 45.100 0.005 0.000 0.883 276 G HN 1.764 nan 8.290 nan 0.000 0.570 277 G N -0.746 108.062 108.800 0.013 0.000 2.574 277 G HA2 -0.258 3.703 3.960 0.002 0.000 0.295 277 G HA3 -0.258 3.703 3.960 0.002 0.000 0.295 277 G C 1.161 176.063 174.900 0.004 0.000 1.300 277 G CA 1.408 46.515 45.100 0.012 0.000 0.944 277 G HN 1.557 nan 8.290 nan 0.000 0.551 278 K N -0.361 120.040 120.400 0.002 0.000 2.107 278 K HA -0.185 4.136 4.320 0.002 0.000 0.211 278 K C 3.026 179.622 176.600 -0.007 0.000 1.049 278 K CA 2.140 58.424 56.287 -0.006 0.000 0.927 278 K CB -0.430 32.067 32.500 -0.005 0.000 0.714 278 K HN 0.450 nan 8.250 nan 0.000 0.452 279 S N 0.654 116.355 115.700 0.001 0.000 2.370 279 S HA -0.166 4.305 4.470 0.002 0.000 0.226 279 S C 2.057 176.662 174.600 0.010 0.000 1.033 279 S CA 2.026 60.230 58.200 0.007 0.000 1.011 279 S CB -0.253 62.955 63.200 0.013 0.000 0.852 279 S HN 0.460 nan 8.310 nan 0.000 0.457 280 S N 0.311 116.017 115.700 0.010 0.000 2.368 280 S HA -0.087 4.384 4.470 0.002 0.000 0.224 280 S C 1.986 176.574 174.600 -0.021 0.000 1.029 280 S CA 1.582 59.793 58.200 0.018 0.000 0.988 280 S CB -1.556 61.663 63.200 0.031 0.000 0.838 280 S HN 0.567 nan 8.310 nan 0.000 0.462 281 T N 2.276 116.805 114.554 -0.042 0.000 2.624 281 T HA -0.069 4.282 4.350 0.002 0.000 0.268 281 T C 2.012 176.656 174.700 -0.094 0.000 1.041 281 T CA 1.788 63.834 62.100 -0.089 0.000 1.159 281 T CB -1.301 67.528 68.868 -0.065 0.000 0.863 281 T HN 0.659 nan 8.240 nan 0.000 0.434 282 G N 1.741 110.512 108.800 -0.047 0.000 2.418 282 G HA2 -0.146 3.815 3.960 0.002 0.000 0.217 282 G HA3 -0.146 3.815 3.960 0.002 0.000 0.217 282 G C 1.614 176.501 174.900 -0.021 0.000 1.158 282 G CA 1.008 46.089 45.100 -0.031 0.000 0.771 282 G HN 0.696 nan 8.290 nan 0.000 0.545 283 I N -1.168 119.402 120.570 -0.001 0.000 2.353 283 I HA 0.194 4.365 4.170 0.002 0.000 0.248 283 I C 2.822 178.943 176.117 0.007 0.000 1.119 283 I CA 1.187 62.506 61.300 0.033 0.000 1.417 283 I CB -0.421 37.627 38.000 0.079 0.000 1.078 283 I HN 0.127 nan 8.210 nan 0.000 0.421 284 A N 2.111 124.887 122.820 -0.073 0.000 1.865 284 A HA -0.192 4.129 4.320 0.002 0.000 0.217 284 A C 2.505 179.930 177.584 -0.266 0.000 1.191 284 A CA 1.864 53.751 52.037 -0.249 0.000 0.623 284 A CB -0.804 17.797 19.000 -0.666 0.000 0.826 284 A HN 0.460 nan 8.150 nan 0.000 0.444 285 R N -0.440 119.923 120.500 -0.229 0.000 2.170 285 R HA -0.136 4.205 4.340 0.002 0.000 0.242 285 R C 1.756 178.004 176.300 -0.087 0.000 1.145 285 R CA 1.656 57.659 56.100 -0.162 0.000 0.984 285 R CB -0.252 29.977 30.300 -0.119 0.000 0.869 285 R HN 0.483 nan 8.270 nan 0.000 0.455 286 K N 0.254 120.624 120.400 -0.050 0.000 2.525 286 K HA 0.066 4.387 4.320 0.002 0.000 0.192 286 K C 0.257 176.847 176.600 -0.017 0.000 1.029 286 K CA 0.249 56.518 56.287 -0.029 0.000 1.029 286 K CB 0.141 32.642 32.500 0.002 0.000 0.814 286 K HN 0.077 nan 8.250 nan 0.000 0.503 287 L N 1.386 122.617 121.223 0.013 0.000 2.395 287 L HA 0.108 4.449 4.340 0.002 0.000 0.269 287 L C 0.317 177.210 176.870 0.039 0.000 1.133 287 L CA -0.712 54.163 54.840 0.060 0.000 0.812 287 L CB 0.598 42.745 42.059 0.148 0.000 1.125 287 L HN 0.058 nan 8.230 nan 0.000 0.452 288 N N 0.821 119.548 118.700 0.044 0.000 2.288 288 N HA 0.042 4.783 4.740 0.002 0.000 0.237 288 N C -0.164 175.387 175.510 0.068 0.000 1.311 288 N CA -0.229 52.844 53.050 0.039 0.000 0.909 288 N CB 0.182 38.692 38.487 0.037 0.000 1.167 288 N HN 0.480 nan 8.380 nan 0.000 0.476 289 N N 1.795 120.531 118.700 0.061 0.000 2.374 289 N HA -0.004 4.737 4.740 0.002 0.000 0.241 289 N C -0.299 175.261 175.510 0.084 0.000 1.262 289 N CA 0.416 53.513 53.050 0.079 0.000 0.880 289 N CB -0.135 38.393 38.487 0.068 0.000 1.105 289 N HN 0.451 nan 8.380 nan 0.000 0.438 290 N N -1.818 116.939 118.700 0.095 0.000 2.754 290 N HA -0.132 4.609 4.740 0.002 0.000 0.248 290 N C 0.087 175.636 175.510 0.064 0.000 1.093 290 N CA 1.031 54.124 53.050 0.072 0.000 0.699 290 N CB -1.708 36.810 38.487 0.053 0.000 1.016 290 N HN 0.669 nan 8.380 nan 0.000 0.552 291 G N -0.018 108.846 108.800 0.106 0.000 2.444 291 G HA2 0.518 4.480 3.960 0.002 0.000 0.268 291 G HA3 0.518 4.480 3.960 0.002 0.000 0.268 291 G C -0.089 174.788 174.900 -0.039 0.000 1.203 291 G CA -0.470 44.693 45.100 0.106 0.000 0.835 291 G HN 0.205 nan 8.290 nan 0.000 0.543 292 L N 2.217 123.414 121.223 -0.044 0.000 2.313 292 L HA 0.672 5.013 4.340 0.002 0.000 0.283 292 L C -0.024 176.793 176.870 -0.088 0.000 1.013 292 L CA -0.784 53.968 54.840 -0.146 0.000 0.816 292 L CB 1.674 43.694 42.059 -0.064 0.000 1.236 292 L HN 0.572 nan 8.230 nan 0.000 0.419 293 M N 5.537 125.020 119.600 -0.195 0.000 2.363 293 M HA 0.521 5.002 4.480 0.002 0.000 0.343 293 M C -1.749 174.542 176.300 -0.015 0.000 1.165 293 M CA -0.571 54.738 55.300 0.016 0.000 1.046 293 M CB 1.245 33.974 32.600 0.215 0.000 1.648 293 M HN 0.587 nan 8.290 nan 0.000 0.452 294 L N 3.952 125.195 121.223 0.034 0.000 2.342 294 L HA 0.382 4.723 4.340 0.002 0.000 0.276 294 L C -0.635 176.321 176.870 0.144 0.000 0.997 294 L CA -0.550 54.308 54.840 0.031 0.000 0.838 294 L CB 1.996 44.002 42.059 -0.088 0.000 1.224 294 L HN 0.694 nan 8.230 nan 0.000 0.416 295 T N 2.399 117.038 114.554 0.141 0.000 2.723 295 T HA 0.170 4.521 4.350 0.002 0.000 0.297 295 T C 0.374 175.209 174.700 0.224 0.000 0.925 295 T CA 0.058 62.240 62.100 0.136 0.000 1.030 295 T CB 0.162 69.076 68.868 0.076 0.000 0.905 295 T HN 0.527 nan 8.240 nan 0.000 0.502 296 Y N 1.489 121.868 120.300 0.132 0.000 2.500 296 Y HA 0.681 5.232 4.550 0.002 0.000 0.246 296 Y C 0.499 176.496 175.900 0.160 0.000 1.146 296 Y CA -0.675 57.556 58.100 0.217 0.000 1.230 296 Y CB 0.476 39.080 38.460 0.240 0.000 1.214 296 Y HN 0.680 nan 8.280 nan 0.000 0.526 297 G N -0.730 107.901 108.800 -0.281 0.000 2.506 297 G HA2 0.503 4.464 3.960 0.002 0.000 0.292 297 G HA3 0.503 4.464 3.960 0.002 0.000 0.292 297 G C -1.383 173.393 174.900 -0.206 0.000 1.425 297 G CA -0.464 44.488 45.100 -0.248 0.000 0.788 297 G HN 0.638 nan 8.290 nan 0.000 0.490 298 G N -0.724 108.003 108.800 -0.122 0.000 2.728 298 G HA2 0.512 4.473 3.960 0.002 0.000 0.294 298 G HA3 0.512 4.473 3.960 0.002 0.000 0.294 298 G C -0.264 174.618 174.900 -0.030 0.000 1.398 298 G CA -0.516 44.538 45.100 -0.076 0.000 1.183 298 G HN 0.763 nan 8.290 nan 0.000 0.578 299 M N 2.985 122.578 119.600 -0.012 0.000 3.742 299 M HA 0.382 4.863 4.480 0.002 0.000 0.197 299 M C 0.743 177.082 176.300 0.064 0.000 1.417 299 M CA 0.228 55.541 55.300 0.021 0.000 1.653 299 M CB -0.642 31.966 32.600 0.015 0.000 1.079 299 M HN 0.880 nan 8.290 nan 0.000 0.558 300 S N 1.962 117.720 115.700 0.097 0.000 3.388 300 S HA -0.198 4.273 4.470 0.002 0.000 0.569 300 S C 0.054 174.866 174.600 0.353 0.000 0.676 300 S CA 0.562 58.902 58.200 0.234 0.000 1.373 300 S CB -1.043 62.263 63.200 0.178 0.000 1.106 300 S HN 0.819 nan 8.310 nan 0.000 0.833 301 F N 0.585 120.524 119.950 -0.018 0.000 3.057 301 F HA -0.184 4.344 4.527 0.002 0.000 0.287 301 F C 0.925 176.718 175.800 -0.011 0.000 0.834 301 F CA 1.702 59.693 58.000 -0.015 0.000 1.147 301 F CB -1.625 37.368 39.000 -0.012 0.000 1.245 301 F HN 0.756 nan 8.300 nan 0.000 0.509 302 Q N 1.181 121.034 119.800 0.088 0.000 2.508 302 Q HA 0.274 4.615 4.340 0.002 0.000 0.247 302 Q C -2.035 173.968 176.000 0.005 0.000 1.047 302 Q CA -1.756 54.076 55.803 0.047 0.000 0.783 302 Q CB 1.771 30.535 28.738 0.043 0.000 1.172 302 Q HN 0.009 nan 8.270 nan 0.000 0.515 303 P HA -0.011 nan 4.420 nan 0.000 0.269 303 P C -0.056 177.248 177.300 0.006 0.000 1.215 303 P CA -0.204 62.886 63.100 -0.018 0.000 0.780 303 P CB 0.931 32.620 31.700 -0.018 0.000 0.898 304 V N 2.766 122.689 119.914 0.015 0.000 2.475 304 V HA -0.000 4.121 4.120 0.002 0.000 0.292 304 V C 0.901 177.029 176.094 0.057 0.000 1.003 304 V CA 0.951 63.277 62.300 0.044 0.000 1.120 304 V CB -0.913 30.955 31.823 0.074 0.000 0.937 304 V HN 0.577 nan 8.190 nan 0.000 0.476 305 T N 7.330 121.908 114.554 0.041 0.000 2.770 305 T HA 0.616 4.967 4.350 0.002 0.000 0.283 305 T C -0.377 174.326 174.700 0.005 0.000 0.988 305 T CA -0.288 61.832 62.100 0.033 0.000 0.957 305 T CB 0.712 69.589 68.868 0.014 0.000 0.930 305 T HN 0.341 nan 8.240 nan 0.000 0.443 306 I N 4.873 125.459 120.570 0.027 0.000 2.478 306 I HA 0.365 4.536 4.170 0.002 0.000 0.287 306 I C -2.428 173.653 176.117 -0.060 0.000 1.042 306 I CA -3.024 58.224 61.300 -0.087 0.000 1.067 306 I CB 1.449 39.386 38.000 -0.105 0.000 1.233 306 I HN 0.342 nan 8.210 nan 0.000 0.431 307 P HA 0.196 nan 4.420 nan 0.000 0.268 307 P C 1.048 178.327 177.300 -0.035 0.000 1.205 307 P CA 0.028 63.085 63.100 -0.072 0.000 0.771 307 P CB 0.707 32.349 31.700 -0.097 0.000 0.858 308 T N 0.612 115.202 114.554 0.060 0.000 2.737 308 T HA -0.190 4.161 4.350 0.002 0.000 0.269 308 T C 1.819 176.532 174.700 0.022 0.000 1.040 308 T CA 2.123 64.293 62.100 0.117 0.000 1.142 308 T CB -0.611 68.283 68.868 0.042 0.000 0.861 308 T HN 0.650 nan 8.240 nan 0.000 0.456 309 S N 1.610 117.289 115.700 -0.035 0.000 2.399 309 S HA -0.009 4.462 4.470 0.002 0.000 0.231 309 S C 2.071 176.655 174.600 -0.027 0.000 1.022 309 S CA 0.771 58.947 58.200 -0.040 0.000 0.983 309 S CB -0.731 62.542 63.200 0.122 0.000 0.803 309 S HN 0.458 nan 8.310 nan 0.000 0.480 310 L N -0.681 120.480 121.223 -0.104 0.000 2.093 310 L HA -0.042 4.299 4.340 0.002 0.000 0.208 310 L C 2.597 179.441 176.870 -0.044 0.000 1.085 310 L CA 1.557 56.300 54.840 -0.161 0.000 0.755 310 L CB -0.720 41.041 42.059 -0.496 0.000 0.904 310 L HN 0.329 nan 8.230 nan 0.000 0.435 311 Y N 0.117 120.449 120.300 0.054 0.000 2.133 311 Y HA -0.233 4.318 4.550 0.002 0.000 0.287 311 Y C 2.527 178.418 175.900 -0.015 0.000 1.134 311 Y CA 1.153 59.302 58.100 0.082 0.000 1.133 311 Y CB -0.077 38.411 38.460 0.046 0.000 0.987 311 Y HN 0.034 nan 8.280 nan 0.000 0.502 312 I N -1.357 119.211 120.570 -0.004 0.000 2.141 312 I HA -0.262 3.909 4.170 0.002 0.000 0.236 312 I C 1.800 177.828 176.117 -0.148 0.000 1.071 312 I CA 1.516 62.676 61.300 -0.234 0.000 1.345 312 I CB -0.519 37.088 38.000 -0.655 0.000 1.066 312 I HN 0.127 nan 8.210 nan 0.000 0.406 313 F N 0.685 120.676 119.950 0.068 0.000 2.335 313 F HA -0.009 4.519 4.527 0.002 0.000 0.296 313 F C 2.021 177.847 175.800 0.043 0.000 1.091 313 F CA 0.350 58.376 58.000 0.043 0.000 1.399 313 F CB 0.029 39.043 39.000 0.022 0.000 1.067 313 F HN -0.099 nan 8.300 nan 0.000 0.520 314 K N -0.016 120.515 120.400 0.219 0.000 2.358 314 K HA 0.055 4.376 4.320 0.002 0.000 0.197 314 K C -0.015 176.677 176.600 0.153 0.000 1.025 314 K CA 0.004 56.383 56.287 0.154 0.000 1.104 314 K CB -0.629 31.936 32.500 0.107 0.000 0.855 314 K HN 0.045 nan 8.250 nan 0.000 0.531 315 N N 1.024 119.818 118.700 0.158 0.000 2.727 315 N HA -0.243 4.498 4.740 0.002 0.000 0.249 315 N C -0.795 174.823 175.510 0.180 0.000 1.048 315 N CA 0.096 53.235 53.050 0.149 0.000 0.714 315 N CB -1.736 36.815 38.487 0.107 0.000 0.959 315 N HN 0.224 nan 8.380 nan 0.000 0.544 316 F N 0.450 120.425 119.950 0.042 0.000 2.459 316 F HA 0.425 4.953 4.527 0.002 0.000 0.346 316 F C 0.681 176.554 175.800 0.122 0.000 1.128 316 F CA 0.379 58.382 58.000 0.005 0.000 1.268 316 F CB 0.773 39.667 39.000 -0.176 0.000 1.161 316 F HN 0.085 nan 8.300 nan 0.000 0.583 317 T N 4.247 118.386 114.554 -0.691 0.000 2.886 317 T HA 0.367 4.718 4.350 0.002 0.000 0.292 317 T C -1.177 173.013 174.700 -0.850 0.000 1.012 317 T CA -0.706 61.120 62.100 -0.457 0.000 0.982 317 T CB 1.383 70.121 68.868 -0.217 0.000 1.018 317 T HN 0.574 nan 8.240 nan 0.000 0.451 318 S N 1.820 117.328 115.700 -0.320 0.000 2.596 318 S HA 0.812 5.283 4.470 0.002 0.000 0.318 318 S C -0.557 174.032 174.600 -0.017 0.000 1.097 318 S CA -0.433 57.692 58.200 -0.126 0.000 1.080 318 S CB 0.304 63.655 63.200 0.252 0.000 0.991 318 S HN 0.974 nan 8.310 nan 0.000 0.471 319 A N 3.529 126.335 122.820 -0.024 0.000 2.524 319 A HA 0.983 5.304 4.320 0.002 0.000 0.286 319 A C 0.159 177.771 177.584 0.046 0.000 1.203 319 A CA -0.541 51.503 52.037 0.012 0.000 0.736 319 A CB 0.980 19.979 19.000 -0.001 0.000 1.322 319 A HN 1.048 nan 8.150 nan 0.000 0.424 320 G N -1.383 107.461 108.800 0.073 0.000 2.471 320 G HA2 0.626 4.587 3.960 0.002 0.000 0.332 320 G HA3 0.626 4.587 3.960 0.002 0.000 0.332 320 G C -1.513 173.513 174.900 0.209 0.000 1.176 320 G CA -0.433 44.741 45.100 0.124 0.000 0.949 320 G HN 1.002 nan 8.290 nan 0.000 0.488 321 F N 0.466 120.487 119.950 0.118 0.000 2.573 321 F HA 0.623 5.151 4.527 0.002 0.000 0.316 321 F C -2.141 173.858 175.800 0.332 0.000 1.148 321 F CA -1.214 56.893 58.000 0.178 0.000 0.940 321 F CB 2.012 41.074 39.000 0.103 0.000 1.214 321 F HN 0.487 nan 8.300 nan 0.000 0.448 322 W N 7.700 128.677 121.300 -0.538 0.000 2.802 322 W HA 0.373 5.034 4.660 0.002 0.000 0.331 322 W C -0.379 175.805 176.519 -0.559 0.000 1.021 322 W CA -1.234 55.913 57.345 -0.331 0.000 1.259 322 W CB 1.262 30.650 29.460 -0.119 0.000 1.323 322 W HN 0.464 nan 8.180 nan 0.000 0.432 323 V N 4.730 124.425 119.914 -0.364 0.000 2.392 323 V HA -0.249 3.872 4.120 0.002 0.000 0.249 323 V C 1.803 177.647 176.094 -0.417 0.000 1.059 323 V CA 3.275 65.380 62.300 -0.324 0.000 1.051 323 V CB -0.320 31.554 31.823 0.085 0.000 0.658 323 V HN 0.697 nan 8.190 nan 0.000 0.455 324 T N -0.173 113.971 114.554 -0.683 0.000 2.684 324 T HA -0.213 4.138 4.350 0.002 0.000 0.267 324 T C 1.796 176.043 174.700 -0.755 0.000 1.036 324 T CA 2.032 63.678 62.100 -0.756 0.000 1.148 324 T CB -0.207 67.996 68.868 -1.108 0.000 0.863 324 T HN 0.647 nan 8.240 nan 0.000 0.436 325 E N 0.768 120.366 120.200 -1.004 0.000 2.076 325 E HA -0.006 4.345 4.350 0.002 0.000 0.190 325 E C 1.991 178.411 176.600 -0.299 0.000 0.979 325 E CA 0.520 56.584 56.400 -0.560 0.000 0.807 325 E CB -0.556 28.952 29.700 -0.321 0.000 0.761 325 E HN 0.323 nan 8.360 nan 0.000 0.454 326 L N 0.100 121.142 121.223 -0.301 0.000 2.079 326 L HA -0.043 4.298 4.340 0.002 0.000 0.210 326 L C 1.724 178.495 176.870 -0.164 0.000 1.081 326 L CA 1.701 56.424 54.840 -0.194 0.000 0.752 326 L CB -0.128 41.790 42.059 -0.234 0.000 0.896 326 L HN 0.266 nan 8.230 nan 0.000 0.433 327 L N -1.238 119.873 121.223 -0.187 0.000 2.640 327 L HA 0.054 4.395 4.340 0.002 0.000 0.230 327 L C 2.147 178.951 176.870 -0.110 0.000 1.123 327 L CA -0.007 54.752 54.840 -0.136 0.000 0.900 327 L CB -0.357 41.630 42.059 -0.120 0.000 1.146 327 L HN 0.258 nan 8.230 nan 0.000 0.484 328 K N 1.258 121.576 120.400 -0.137 0.000 2.059 328 K HA -0.166 4.155 4.320 0.002 0.000 0.212 328 K C 0.539 177.109 176.600 -0.049 0.000 1.050 328 K CA 1.596 57.822 56.287 -0.102 0.000 0.927 328 K CB 0.206 32.620 32.500 -0.143 0.000 0.714 328 K HN 0.302 nan 8.250 nan 0.000 0.447 329 N N 0.490 119.156 118.700 -0.056 0.000 2.497 329 N HA 0.043 4.784 4.740 0.002 0.000 0.284 329 N C -1.025 174.463 175.510 -0.038 0.000 1.459 329 N CA -0.041 52.987 53.050 -0.037 0.000 0.899 329 N CB 0.992 39.457 38.487 -0.037 0.000 1.316 329 N HN 0.072 nan 8.380 nan 0.000 0.500 330 N N 0.675 119.345 118.700 -0.049 0.000 2.703 330 N HA 0.187 4.928 4.740 0.002 0.000 0.283 330 N C 0.747 176.221 175.510 -0.061 0.000 1.851 330 N CA -0.064 52.952 53.050 -0.056 0.000 0.826 330 N CB 0.693 39.133 38.487 -0.078 0.000 1.239 330 N HN 0.060 nan 8.380 nan 0.000 0.495 331 K N 0.040 120.412 120.400 -0.047 0.000 2.097 331 K HA -0.155 4.166 4.320 0.002 0.000 0.206 331 K C 1.383 177.946 176.600 -0.062 0.000 1.049 331 K CA 1.072 57.326 56.287 -0.056 0.000 0.933 331 K CB 0.365 32.839 32.500 -0.043 0.000 0.717 331 K HN 0.396 nan 8.250 nan 0.000 0.442 332 E N 0.874 121.042 120.200 -0.052 0.000 2.106 332 E HA -0.180 4.171 4.350 0.002 0.000 0.192 332 E C 1.949 178.512 176.600 -0.062 0.000 0.984 332 E CA 0.589 56.958 56.400 -0.051 0.000 0.806 332 E CB 0.094 29.771 29.700 -0.038 0.000 0.750 332 E HN 0.107 nan 8.360 nan 0.000 0.458 333 L N 1.243 122.425 121.223 -0.068 0.000 2.109 333 L HA -0.062 4.280 4.340 0.002 0.000 0.207 333 L C 2.207 179.020 176.870 -0.096 0.000 1.086 333 L CA 1.717 56.507 54.840 -0.084 0.000 0.760 333 L CB -0.331 41.658 42.059 -0.117 0.000 0.910 333 L HN -0.038 nan 8.230 nan 0.000 0.437 334 K N -1.287 119.057 120.400 -0.093 0.000 2.026 334 K HA -0.164 4.157 4.320 0.002 0.000 0.208 334 K C 1.901 178.439 176.600 -0.103 0.000 1.048 334 K CA 1.992 58.224 56.287 -0.093 0.000 0.929 334 K CB -0.237 32.209 32.500 -0.091 0.000 0.713 334 K HN 0.348 nan 8.250 nan 0.000 0.439 335 T N 0.092 114.588 114.554 -0.096 0.000 2.652 335 T HA -0.187 4.164 4.350 0.002 0.000 0.267 335 T C 1.938 176.564 174.700 -0.124 0.000 1.039 335 T CA 1.747 63.788 62.100 -0.098 0.000 1.153 335 T CB -0.486 68.334 68.868 -0.081 0.000 0.863 335 T HN 0.374 nan 8.240 nan 0.000 0.428 336 S N 0.488 116.115 115.700 -0.121 0.000 2.365 336 S HA -0.197 4.274 4.470 0.002 0.000 0.225 336 S C 2.172 176.628 174.600 -0.241 0.000 1.039 336 S CA 2.255 60.366 58.200 -0.148 0.000 1.033 336 S CB -0.894 62.243 63.200 -0.105 0.000 0.887 336 S HN 0.587 nan 8.310 nan 0.000 0.447 337 T N 2.621 117.029 114.554 -0.242 0.000 2.701 337 T HA -0.031 4.320 4.350 0.002 0.000 0.263 337 T C 1.735 176.206 174.700 -0.382 0.000 1.040 337 T CA 1.348 63.215 62.100 -0.388 0.000 1.147 337 T CB -0.673 68.059 68.868 -0.227 0.000 0.865 337 T HN 0.279 nan 8.240 nan 0.000 0.426 338 L N 2.091 123.176 121.223 -0.231 0.000 2.043 338 L HA -0.128 4.213 4.340 0.002 0.000 0.212 338 L C 1.993 178.745 176.870 -0.197 0.000 1.075 338 L CA 1.704 56.440 54.840 -0.173 0.000 0.752 338 L CB -0.893 41.103 42.059 -0.105 0.000 0.891 338 L HN 0.139 nan 8.230 nan 0.000 0.432 339 N N -0.980 117.592 118.700 -0.213 0.000 2.166 339 N HA -0.202 4.539 4.740 0.002 0.000 0.186 339 N C 1.803 177.122 175.510 -0.319 0.000 1.019 339 N CA 1.106 54.031 53.050 -0.209 0.000 0.856 339 N CB -0.211 38.167 38.487 -0.181 0.000 0.993 339 N HN 0.434 nan 8.380 nan 0.000 0.426 340 Q N 0.835 120.344 119.800 -0.484 0.000 2.016 340 Q HA 0.007 4.348 4.340 0.002 0.000 0.200 340 Q C 1.838 177.334 176.000 -0.840 0.000 0.978 340 Q CA 1.029 56.360 55.803 -0.787 0.000 0.833 340 Q CB -0.322 27.778 28.738 -1.064 0.000 0.895 340 Q HN 0.169 nan 8.270 nan 0.000 0.427 341 I N 0.639 120.843 120.570 -0.609 0.000 2.068 341 I HA -0.328 3.843 4.170 0.002 0.000 0.238 341 I C 2.401 178.407 176.117 -0.186 0.000 1.046 341 I CA 1.500 62.591 61.300 -0.349 0.000 1.306 341 I CB -1.419 36.432 38.000 -0.248 0.000 1.023 341 I HN 0.308 nan 8.210 nan 0.000 0.399 342 I N 0.972 121.494 120.570 -0.079 0.000 2.091 342 I HA -0.380 3.791 4.170 0.002 0.000 0.240 342 I C 2.745 178.888 176.117 0.044 0.000 1.046 342 I CA 2.045 63.384 61.300 0.065 0.000 1.306 342 I CB -0.535 37.474 38.000 0.016 0.000 1.018 342 I HN 0.240 nan 8.210 nan 0.000 0.404 343 A N -0.051 122.714 122.820 -0.091 0.000 1.940 343 A HA -0.235 4.086 4.320 0.002 0.000 0.219 343 A C 2.056 179.679 177.584 0.065 0.000 1.176 343 A CA 1.642 53.640 52.037 -0.065 0.000 0.631 343 A CB -0.914 17.980 19.000 -0.176 0.000 0.814 343 A HN 0.569 nan 8.150 nan 0.000 0.446 344 W N -1.122 120.138 121.300 -0.068 0.000 2.381 344 W HA -0.060 4.601 4.660 0.001 0.000 0.301 344 W C 2.216 178.718 176.519 -0.029 0.000 1.205 344 W CA 0.595 57.889 57.345 -0.086 0.000 1.285 344 W CB -1.465 27.894 29.460 -0.169 0.000 1.133 344 W HN 0.559 nan 8.180 nan 0.000 0.521 345 Y N 0.677 121.118 120.300 0.236 0.000 2.114 345 Y HA -0.288 4.263 4.550 0.002 0.000 0.282 345 Y C 2.475 178.440 175.900 0.109 0.000 1.165 345 Y CA 1.692 59.882 58.100 0.150 0.000 1.148 345 Y CB -0.408 38.123 38.460 0.118 0.000 0.972 345 Y HN 0.012 nan 8.280 nan 0.000 0.504 346 E N -0.092 120.264 120.200 0.261 0.000 2.150 346 E HA -0.196 4.155 4.350 0.002 0.000 0.193 346 E C 1.542 178.216 176.600 0.123 0.000 0.985 346 E CA 1.146 57.634 56.400 0.146 0.000 0.814 346 E CB -0.107 29.646 29.700 0.089 0.000 0.752 346 E HN 0.597 nan 8.360 nan 0.000 0.466 347 E N -0.395 119.894 120.200 0.148 0.000 2.502 347 E HA 0.046 4.397 4.350 0.002 0.000 0.194 347 E C 0.756 177.419 176.600 0.105 0.000 1.062 347 E CA 0.257 56.730 56.400 0.122 0.000 0.867 347 E CB 0.424 30.216 29.700 0.154 0.000 0.888 347 E HN 0.319 nan 8.360 nan 0.000 0.510 348 G N 1.934 110.812 108.800 0.130 0.000 2.221 348 G HA2 -0.346 3.615 3.960 0.002 0.000 0.265 348 G HA3 -0.346 3.615 3.960 0.002 0.000 0.265 348 G C 0.657 175.598 174.900 0.068 0.000 1.041 348 G CA 0.707 45.873 45.100 0.110 0.000 0.807 348 G HN 0.269 nan 8.290 nan 0.000 0.502 349 K N -1.624 118.808 120.400 0.055 0.000 2.380 349 K HA 0.398 4.719 4.320 0.002 0.000 0.198 349 K C 0.418 176.941 176.600 -0.128 0.000 1.070 349 K CA -0.117 56.123 56.287 -0.078 0.000 1.040 349 K CB 0.710 33.102 32.500 -0.180 0.000 0.903 349 K HN 0.312 nan 8.250 nan 0.000 0.549 350 L N 0.163 121.387 121.223 0.002 0.000 2.370 350 L HA 0.436 4.777 4.340 0.002 0.000 0.266 350 L C -1.067 175.934 176.870 0.219 0.000 1.002 350 L CA -0.177 54.657 54.840 -0.011 0.000 0.818 350 L CB 2.438 44.365 42.059 -0.220 0.000 1.325 350 L HN -0.221 nan 8.230 nan 0.000 0.418 351 T N 2.194 116.914 114.554 0.277 0.000 2.952 351 T HA 0.495 4.846 4.350 0.002 0.000 0.305 351 T C -1.666 173.263 174.700 0.382 0.000 1.064 351 T CA -0.735 61.579 62.100 0.356 0.000 1.008 351 T CB 0.740 69.709 68.868 0.170 0.000 1.078 351 T HN 0.749 nan 8.240 nan 0.000 0.459 352 D N 2.814 123.446 120.400 0.386 0.000 2.283 352 D HA 0.507 5.148 4.640 0.002 0.000 0.248 352 D C 0.233 176.581 176.300 0.080 0.000 1.072 352 D CA -0.619 53.549 54.000 0.279 0.000 0.929 352 D CB 1.346 42.326 40.800 0.301 0.000 1.182 352 D HN 0.662 nan 8.370 nan 0.000 0.433 353 A N 1.826 124.635 122.820 -0.019 0.000 2.488 353 A HA 0.092 4.414 4.320 0.002 0.000 0.249 353 A C 0.659 178.259 177.584 0.025 0.000 1.083 353 A CA -0.379 51.648 52.037 -0.017 0.000 0.768 353 A CB -0.044 18.923 19.000 -0.054 0.000 1.017 353 A HN 0.607 nan 8.150 nan 0.000 0.496 354 K N 2.282 122.692 120.400 0.018 0.000 2.511 354 K HA 0.104 4.426 4.320 0.002 0.000 0.280 354 K C -0.172 176.438 176.600 0.017 0.000 1.008 354 K CA 0.389 56.687 56.287 0.018 0.000 1.050 354 K CB 0.143 32.648 32.500 0.009 0.000 0.889 354 K HN 0.648 nan 8.250 nan 0.000 0.484 355 S N 3.811 119.521 115.700 0.016 0.000 2.541 355 S HA 0.320 4.791 4.470 0.002 0.000 0.283 355 S C -0.136 174.459 174.600 -0.010 0.000 1.196 355 S CA -0.913 57.293 58.200 0.010 0.000 1.062 355 S CB 0.634 63.843 63.200 0.015 0.000 1.009 355 S HN 0.626 nan 8.310 nan 0.000 0.502 356 I N 1.371 121.929 120.570 -0.019 0.000 2.371 356 I HA 0.473 4.644 4.170 0.002 0.000 0.290 356 I C -0.204 175.876 176.117 -0.060 0.000 1.028 356 I CA -0.210 61.068 61.300 -0.036 0.000 1.345 356 I CB 0.630 38.608 38.000 -0.037 0.000 1.407 356 I HN 0.497 nan 8.210 nan 0.000 0.501 357 E N 4.922 125.081 120.200 -0.068 0.000 2.222 357 E HA 0.496 4.847 4.350 0.002 0.000 0.272 357 E C -0.896 175.630 176.600 -0.124 0.000 0.982 357 E CA -0.932 55.411 56.400 -0.095 0.000 0.842 357 E CB 1.988 31.642 29.700 -0.076 0.000 1.144 357 E HN 0.626 nan 8.360 nan 0.000 0.397 358 T N 2.165 116.614 114.554 -0.175 0.000 2.965 358 T HA 0.231 4.582 4.350 0.002 0.000 0.306 358 T C -0.876 173.688 174.700 -0.228 0.000 0.991 358 T CA -0.651 61.331 62.100 -0.197 0.000 1.001 358 T CB 0.607 69.326 68.868 -0.248 0.000 0.984 358 T HN 0.198 nan 8.240 nan 0.000 0.446 359 L N 4.162 125.279 121.223 -0.177 0.000 2.326 359 L HA 0.571 4.912 4.340 0.002 0.000 0.278 359 L C -0.871 175.895 176.870 -0.173 0.000 1.092 359 L CA -0.656 54.078 54.840 -0.177 0.000 0.810 359 L CB 0.340 42.325 42.059 -0.123 0.000 1.153 359 L HN 0.667 nan 8.230 nan 0.000 0.439 360 Y N 4.225 124.308 120.300 -0.360 0.000 2.341 360 Y HA 0.408 4.959 4.550 0.002 0.000 0.340 360 Y C -0.146 175.658 175.900 -0.161 0.000 0.997 360 Y CA -0.727 57.187 58.100 -0.310 0.000 1.149 360 Y CB 0.885 39.052 38.460 -0.488 0.000 1.171 360 Y HN 0.807 nan 8.280 nan 0.000 0.494 361 D N 2.446 122.375 120.400 -0.786 0.000 2.582 361 D HA 0.227 4.868 4.640 0.002 0.000 0.246 361 D C 1.372 177.280 176.300 -0.655 0.000 1.334 361 D CA 0.210 53.858 54.000 -0.585 0.000 0.805 361 D CB 0.172 40.799 40.800 -0.288 0.000 1.087 361 D HN 0.854 nan 8.370 nan 0.000 0.499 362 G N 0.654 108.757 108.800 -1.162 0.000 2.245 362 G HA2 -0.413 3.548 3.960 0.002 0.000 0.264 362 G HA3 -0.413 3.548 3.960 0.002 0.000 0.264 362 G C 1.345 176.119 174.900 -0.209 0.000 0.985 362 G CA 1.188 45.981 45.100 -0.511 0.000 0.625 362 G HN 0.708 nan 8.290 nan 0.000 0.536 363 T N -2.372 112.050 114.554 -0.221 0.000 3.023 363 T HA 0.297 4.648 4.350 0.002 0.000 0.266 363 T C 0.854 175.521 174.700 -0.055 0.000 1.093 363 T CA 1.743 63.780 62.100 -0.105 0.000 1.129 363 T CB 0.336 69.141 68.868 -0.104 0.000 0.899 363 T HN 0.682 nan 8.240 nan 0.000 0.491 364 K N 1.602 121.973 120.400 -0.049 0.000 2.507 364 K HA 0.501 4.822 4.320 0.002 0.000 0.251 364 K C -3.187 173.473 176.600 0.099 0.000 0.943 364 K CA -2.497 53.792 56.287 0.004 0.000 0.794 364 K CB 1.797 34.278 32.500 -0.032 0.000 1.188 364 K HN -0.135 nan 8.250 nan 0.000 0.428 365 P HA -0.143 nan 4.420 nan 0.000 0.263 365 P C 0.391 177.721 177.300 0.051 0.000 1.168 365 P CA -0.022 63.142 63.100 0.106 0.000 0.759 365 P CB 0.451 32.144 31.700 -0.013 0.000 0.782 366 L N 4.589 125.895 121.223 0.139 0.000 2.093 366 L HA -0.177 4.164 4.340 0.002 0.000 0.208 366 L C 2.406 179.331 176.870 0.091 0.000 1.085 366 L CA 1.724 56.564 54.840 0.000 0.000 0.755 366 L CB -1.196 40.736 42.059 -0.213 0.000 0.904 366 L HN 0.552 nan 8.230 nan 0.000 0.435 367 H N -1.209 117.938 119.070 0.130 0.000 2.421 367 H HA -0.119 4.438 4.556 0.002 0.000 0.298 367 H C 1.644 177.053 175.328 0.135 0.000 1.087 367 H CA 1.546 57.688 56.048 0.156 0.000 1.330 367 H CB -0.443 29.387 29.762 0.113 0.000 1.388 367 H HN 0.524 nan 8.280 nan 0.000 0.526 368 E N 0.455 120.317 120.200 -0.564 0.000 2.110 368 E HA -0.104 4.247 4.350 0.002 0.000 0.193 368 E C 2.314 178.821 176.600 -0.155 0.000 0.988 368 E CA 0.882 57.085 56.400 -0.328 0.000 0.804 368 E CB 0.097 29.593 29.700 -0.341 0.000 0.745 368 E HN 0.287 nan 8.360 nan 0.000 0.458 369 L N -0.379 120.744 121.223 -0.168 0.000 2.093 369 L HA -0.167 4.174 4.340 0.002 0.000 0.208 369 L C 1.974 178.632 176.870 -0.353 0.000 1.085 369 L CA 1.575 56.264 54.840 -0.253 0.000 0.755 369 L CB -0.558 41.305 42.059 -0.327 0.000 0.904 369 L HN 0.163 nan 8.230 nan 0.000 0.435 370 Y N -0.852 119.282 120.300 -0.277 0.000 2.395 370 Y HA -0.143 4.408 4.550 0.002 0.000 0.293 370 Y C 2.585 178.333 175.900 -0.252 0.000 1.123 370 Y CA 0.762 58.587 58.100 -0.458 0.000 1.227 370 Y CB -0.110 37.908 38.460 -0.738 0.000 1.012 370 Y HN 0.258 nan 8.280 nan 0.000 0.552 371 Q N 0.021 119.838 119.800 0.028 0.000 2.049 371 Q HA -0.174 4.167 4.340 0.002 0.000 0.198 371 Q C 1.517 177.521 176.000 0.008 0.000 0.971 371 Q CA 1.422 57.263 55.803 0.063 0.000 0.833 371 Q CB -0.118 28.675 28.738 0.093 0.000 0.896 371 Q HN 0.478 nan 8.270 nan 0.000 0.434 372 D N 0.313 120.687 120.400 -0.043 0.000 2.087 372 D HA -0.155 4.486 4.640 0.002 0.000 0.192 372 D C 1.871 178.133 176.300 -0.063 0.000 0.993 372 D CA 1.539 55.505 54.000 -0.055 0.000 0.828 372 D CB -0.696 40.052 40.800 -0.085 0.000 0.968 372 D HN 0.364 nan 8.370 nan 0.000 0.448 373 G N 1.199 109.927 108.800 -0.119 0.000 2.649 373 G HA2 -0.328 3.633 3.960 0.002 0.000 0.220 373 G HA3 -0.328 3.633 3.960 0.002 0.000 0.220 373 G C 1.918 176.797 174.900 -0.035 0.000 1.189 373 G CA 1.683 46.709 45.100 -0.124 0.000 0.777 373 G HN 0.275 nan 8.290 nan 0.000 0.602 374 V N 1.479 121.397 119.914 0.006 0.000 2.282 374 V HA -0.209 3.912 4.120 0.002 0.000 0.249 374 V C 3.318 179.444 176.094 0.054 0.000 1.057 374 V CA 2.453 64.801 62.300 0.079 0.000 1.032 374 V CB -0.938 30.963 31.823 0.131 0.000 0.645 374 V HN 0.562 nan 8.190 nan 0.000 0.447 375 A N -0.066 122.772 122.820 0.031 0.000 1.968 375 A HA -0.093 4.228 4.320 0.002 0.000 0.217 375 A C 1.691 179.282 177.584 0.012 0.000 1.169 375 A CA 1.414 53.465 52.037 0.023 0.000 0.638 375 A CB -0.371 18.638 19.000 0.015 0.000 0.812 375 A HN 0.602 nan 8.150 nan 0.000 0.446 376 N N 0.038 118.738 118.700 -0.000 0.000 2.295 376 N HA 0.114 4.855 4.740 0.002 0.000 0.221 376 N C 0.792 176.304 175.510 0.003 0.000 1.129 376 N CA 0.291 53.337 53.050 -0.005 0.000 0.836 376 N CB 0.413 38.886 38.487 -0.023 0.000 1.040 376 N HN 0.268 nan 8.380 nan 0.000 0.494 377 S N 0.702 116.413 115.700 0.020 0.000 2.474 377 S HA 0.001 4.472 4.470 0.002 0.000 0.235 377 S C 1.738 176.358 174.600 0.033 0.000 0.997 377 S CA 0.753 58.974 58.200 0.034 0.000 0.949 377 S CB 0.205 63.442 63.200 0.061 0.000 0.766 377 S HN 0.386 nan 8.310 nan 0.000 0.517 378 K N 1.040 121.455 120.400 0.026 0.000 2.148 378 K HA -0.051 4.270 4.320 0.002 0.000 0.204 378 K C 0.988 177.597 176.600 0.015 0.000 1.050 378 K CA 1.139 57.439 56.287 0.022 0.000 0.942 378 K CB -0.151 32.359 32.500 0.016 0.000 0.724 378 K HN 0.208 nan 8.250 nan 0.000 0.446 379 D N 0.221 120.626 120.400 0.008 0.000 2.378 379 D HA 0.002 4.643 4.640 0.002 0.000 0.222 379 D C 0.863 177.165 176.300 0.005 0.000 0.980 379 D CA 0.894 54.896 54.000 0.002 0.000 0.907 379 D CB 0.212 41.008 40.800 -0.007 0.000 0.899 379 D HN 0.367 nan 8.370 nan 0.000 0.527 380 G N -0.072 108.736 108.800 0.013 0.000 2.381 380 G HA2 -0.064 3.897 3.960 0.002 0.000 0.672 380 G HA3 -0.064 3.897 3.960 0.002 0.000 0.672 380 G C -0.976 173.939 174.900 0.024 0.000 1.324 380 G CA -1.032 44.079 45.100 0.018 0.000 0.975 380 G HN 0.066 nan 8.290 nan 0.000 0.593 381 K N 0.799 121.220 120.400 0.035 0.000 2.472 381 K HA 0.303 4.624 4.320 0.002 0.000 0.280 381 K C 0.221 176.835 176.600 0.024 0.000 1.028 381 K CA 0.448 56.765 56.287 0.050 0.000 1.045 381 K CB 0.386 32.929 32.500 0.071 0.000 0.902 381 K HN 0.404 nan 8.250 nan 0.000 0.478 382 Q N 4.154 123.966 119.800 0.019 0.000 2.398 382 Q HA 0.220 4.561 4.340 0.002 0.000 0.251 382 Q C -0.731 175.241 176.000 -0.047 0.000 0.999 382 Q CA -0.805 54.977 55.803 -0.034 0.000 0.874 382 Q CB 1.100 29.801 28.738 -0.062 0.000 1.215 382 Q HN 0.481 nan 8.270 nan 0.000 0.470 383 L N 3.406 124.590 121.223 -0.064 0.000 2.357 383 L HA 0.515 4.856 4.340 0.002 0.000 0.273 383 L C -0.720 176.039 176.870 -0.186 0.000 1.080 383 L CA -0.266 54.528 54.840 -0.076 0.000 0.803 383 L CB 1.016 43.050 42.059 -0.041 0.000 1.174 383 L HN 0.520 nan 8.230 nan 0.000 0.443 384 I N 3.134 123.567 120.570 -0.228 0.000 2.447 384 I HA 0.394 4.565 4.170 0.002 0.000 0.287 384 I C -0.320 175.654 176.117 -0.239 0.000 1.023 384 I CA -0.364 60.699 61.300 -0.396 0.000 1.083 384 I CB 1.966 39.435 38.000 -0.885 0.000 1.245 384 I HN 0.705 nan 8.210 nan 0.000 0.434 385 T N 1.869 116.252 114.554 -0.286 0.000 2.950 385 T HA 0.710 5.062 4.350 0.002 0.000 0.288 385 T C -0.764 173.761 174.700 -0.293 0.000 1.035 385 T CA -0.615 61.407 62.100 -0.129 0.000 1.028 385 T CB 1.868 70.688 68.868 -0.080 0.000 1.109 385 T HN 0.277 nan 8.240 nan 0.000 0.514 386 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 386 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 386 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 386 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758