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 1n9g_1_C DATA FIRST_RESID 23 DATA SEQUENCE MITAQAVLYT QHGEPKDVLF TQSFEIDDDN LAPNEVIVKT LGSPINPSDI DATA SEQUENCE NQIQGVYPSK PAKTTGFGTA EPAAPCGNEG LFEVIKVGSN VSSLEAGDWV DATA SEQUENCE IPSHVNFGTW RTHALGNDDD FIKLPNPAQS KANGKPNGLT INQGATISVN DATA SEQUENCE PLTAYLMLTH YVKLTPGKDW FIQNGGTSAV GKYASQIGKL LNFNSISVIR DATA SEQUENCE DRPNLDEVVA SLKELGATQV ITEDQNNSKE 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 0.000 176.248 176.300 -0.087 0.000 1.140 23 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 23 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 24 I N 2.831 123.318 120.570 -0.138 0.000 2.342 24 I HA 0.344 4.513 4.170 -0.001 0.000 0.291 24 I C -0.091 175.857 176.117 -0.281 0.000 1.010 24 I CA -0.278 60.875 61.300 -0.244 0.000 1.308 24 I CB 1.688 39.462 38.000 -0.376 0.000 1.400 24 I HN 0.573 nan 8.210 nan 0.000 0.488 25 T N 6.428 120.842 114.554 -0.233 0.000 2.728 25 T HA 0.609 4.958 4.350 -0.001 0.000 0.296 25 T C 0.058 174.621 174.700 -0.229 0.000 0.940 25 T CA -0.479 61.502 62.100 -0.198 0.000 1.013 25 T CB 0.926 69.748 68.868 -0.077 0.000 0.912 25 T HN 0.686 nan 8.240 nan 0.000 0.484 26 A N 3.688 126.280 122.820 -0.379 0.000 2.386 26 A HA 0.812 5.132 4.320 -0.001 0.000 0.308 26 A C -0.899 176.608 177.584 -0.128 0.000 1.128 26 A CA -0.954 50.923 52.037 -0.267 0.000 0.789 26 A CB 1.312 19.985 19.000 -0.546 0.000 1.325 26 A HN 0.593 nan 8.150 nan 0.000 0.437 27 Q N -0.198 119.704 119.800 0.171 0.000 2.365 27 Q HA 0.720 5.060 4.340 -0.001 0.000 0.269 27 Q C -0.858 175.334 176.000 0.321 0.000 1.061 27 Q CA -0.619 55.342 55.803 0.263 0.000 0.816 27 Q CB 2.077 30.936 28.738 0.202 0.000 1.325 27 Q HN 1.054 nan 8.270 nan 0.000 0.446 28 A N 1.300 124.265 122.820 0.241 0.000 2.414 28 A HA 0.653 4.972 4.320 -0.001 0.000 0.306 28 A C -0.730 176.745 177.584 -0.181 0.000 1.054 28 A CA -0.683 51.348 52.037 -0.009 0.000 0.724 28 A CB 1.583 20.377 19.000 -0.342 0.000 1.267 28 A HN 0.399 nan 8.150 nan 0.000 0.418 29 V N 3.754 123.570 119.914 -0.164 0.000 2.389 29 V HA 0.309 4.429 4.120 -0.001 0.000 0.264 29 V C 0.054 175.946 176.094 -0.337 0.000 1.049 29 V CA 0.295 62.497 62.300 -0.163 0.000 0.932 29 V CB -0.164 31.671 31.823 0.019 0.000 1.011 29 V HN 0.689 nan 8.190 nan 0.000 0.475 30 L N 5.472 126.323 121.223 -0.621 0.000 2.286 30 L HA 0.746 5.085 4.340 -0.001 0.000 0.265 30 L C -0.894 175.714 176.870 -0.437 0.000 1.012 30 L CA -1.084 53.324 54.840 -0.721 0.000 0.818 30 L CB 2.144 43.591 42.059 -1.020 0.000 1.337 30 L HN 0.719 nan 8.230 nan 0.000 0.438 31 Y N -3.091 117.046 120.300 -0.273 0.000 2.433 31 Y HA 0.356 4.905 4.550 -0.001 0.000 0.337 31 Y C 0.586 176.511 175.900 0.042 0.000 1.026 31 Y CA -0.865 57.223 58.100 -0.021 0.000 1.037 31 Y CB 0.996 39.414 38.460 -0.070 0.000 1.245 31 Y HN 0.572 nan 8.280 nan 0.000 0.443 32 T N -1.279 113.432 114.554 0.263 0.000 3.023 32 T HA 0.056 4.405 4.350 -0.001 0.000 0.266 32 T C 0.135 174.886 174.700 0.085 0.000 1.093 32 T CA 1.226 63.395 62.100 0.115 0.000 1.129 32 T CB -0.131 68.795 68.868 0.097 0.000 0.899 32 T HN 0.828 nan 8.240 nan 0.000 0.491 33 Q N -0.564 119.335 119.800 0.165 0.000 2.575 33 Q HA 0.279 4.618 4.340 -0.001 0.000 0.290 33 Q C -1.623 174.436 176.000 0.100 0.000 0.963 33 Q CA -1.038 54.838 55.803 0.121 0.000 0.783 33 Q CB 0.744 29.545 28.738 0.106 0.000 1.467 33 Q HN 0.333 nan 8.270 nan 0.000 0.402 34 H N -0.364 118.794 119.070 0.147 0.000 2.652 34 H HA 0.643 5.199 4.556 -0.001 0.000 0.349 34 H C 0.255 175.577 175.328 -0.011 0.000 1.099 34 H CA 1.245 57.294 56.048 0.002 0.000 1.417 34 H CB 1.526 31.294 29.762 0.011 0.000 1.457 34 H HN 0.897 nan 8.280 nan 0.000 0.568 35 G N 1.733 110.564 108.800 0.052 0.000 2.335 35 G HA2 0.010 3.969 3.960 -0.001 0.000 0.291 35 G HA3 0.010 3.969 3.960 -0.001 0.000 0.291 35 G C -1.194 173.712 174.900 0.010 0.000 1.261 35 G CA -0.776 44.348 45.100 0.040 0.000 0.871 35 G HN 0.400 nan 8.290 nan 0.000 0.491 36 E N 0.922 121.138 120.200 0.027 0.000 2.338 36 E HA 0.229 4.579 4.350 -0.001 0.000 0.272 36 E C -1.598 175.029 176.600 0.046 0.000 1.029 36 E CA -1.487 54.933 56.400 0.033 0.000 0.872 36 E CB 1.779 31.503 29.700 0.039 0.000 1.015 36 E HN 0.029 nan 8.360 nan 0.000 0.417 37 P HA -0.259 nan 4.420 nan 0.000 0.217 37 P C 1.291 178.661 177.300 0.117 0.000 1.151 37 P CA 1.928 65.091 63.100 0.106 0.000 0.849 37 P CB 0.134 31.920 31.700 0.144 0.000 0.787 38 K N -1.134 119.321 120.400 0.092 0.000 2.209 38 K HA -0.140 4.179 4.320 -0.001 0.000 0.204 38 K C 0.984 177.641 176.600 0.096 0.000 1.048 38 K CA 1.673 58.015 56.287 0.090 0.000 0.940 38 K CB -0.555 31.983 32.500 0.064 0.000 0.729 38 K HN 0.083 nan 8.250 nan 0.000 0.451 39 D N 0.892 121.343 120.400 0.085 0.000 2.262 39 D HA -0.055 4.584 4.640 -0.001 0.000 0.212 39 D C 1.950 178.307 176.300 0.096 0.000 0.964 39 D CA 1.327 55.374 54.000 0.079 0.000 0.875 39 D CB 0.579 41.415 40.800 0.060 0.000 0.996 39 D HN 0.277 nan 8.370 nan 0.000 0.497 40 V N -1.951 118.029 119.914 0.110 0.000 3.635 40 V HA 0.300 4.420 4.120 -0.001 0.000 0.266 40 V C 0.823 177.049 176.094 0.220 0.000 1.316 40 V CA -0.231 62.152 62.300 0.139 0.000 1.060 40 V CB -0.099 31.784 31.823 0.101 0.000 0.820 40 V HN -0.103 nan 8.190 nan 0.000 0.447 41 L N 2.504 123.843 121.223 0.194 0.000 2.397 41 L HA 0.536 4.875 4.340 -0.001 0.000 0.271 41 L C -0.126 176.802 176.870 0.096 0.000 1.148 41 L CA -0.129 54.820 54.840 0.182 0.000 0.825 41 L CB 0.878 43.072 42.059 0.224 0.000 1.117 41 L HN 0.553 nan 8.230 nan 0.000 0.456 42 F N -0.787 119.034 119.950 -0.216 0.000 2.685 42 F HA 0.624 5.150 4.527 -0.002 0.000 0.315 42 F C -0.682 174.948 175.800 -0.283 0.000 1.126 42 F CA -0.901 56.750 58.000 -0.582 0.000 0.950 42 F CB 1.451 40.256 39.000 -0.324 0.000 1.360 42 F HN 0.147 nan 8.300 nan 0.000 0.469 43 T N 1.648 116.139 114.554 -0.104 0.000 2.795 43 T HA 0.489 4.839 4.350 -0.001 0.000 0.282 43 T C -1.168 173.621 174.700 0.147 0.000 0.980 43 T CA -0.385 61.752 62.100 0.060 0.000 1.012 43 T CB 1.356 70.402 68.868 0.296 0.000 0.936 43 T HN 0.692 nan 8.240 nan 0.000 0.457 44 Q N 1.964 121.795 119.800 0.052 0.000 2.310 44 Q HA 0.489 4.829 4.340 -0.001 0.000 0.270 44 Q C -1.039 175.124 176.000 0.272 0.000 1.025 44 Q CA -0.367 55.544 55.803 0.180 0.000 0.772 44 Q CB 1.337 30.131 28.738 0.094 0.000 1.253 44 Q HN 0.582 nan 8.270 nan 0.000 0.450 45 S N 4.541 120.405 115.700 0.273 0.000 2.537 45 S HA 0.743 5.212 4.470 -0.001 0.000 0.275 45 S C -0.775 174.037 174.600 0.353 0.000 1.272 45 S CA -0.389 57.970 58.200 0.265 0.000 1.050 45 S CB -0.041 63.260 63.200 0.168 0.000 0.961 45 S HN 0.526 nan 8.310 nan 0.000 0.496 46 F N -0.145 119.886 119.950 0.135 0.000 2.685 46 F HA 0.700 5.226 4.527 -0.001 0.000 0.315 46 F C -0.807 175.044 175.800 0.087 0.000 1.126 46 F CA -1.256 56.819 58.000 0.125 0.000 0.950 46 F CB 1.177 40.291 39.000 0.190 0.000 1.360 46 F HN 0.328 nan 8.300 nan 0.000 0.469 47 E N 1.992 122.251 120.200 0.098 0.000 2.151 47 E HA 0.492 4.841 4.350 -0.001 0.000 0.275 47 E C -1.058 175.552 176.600 0.016 0.000 0.936 47 E CA -0.709 55.664 56.400 -0.046 0.000 0.777 47 E CB 2.237 31.943 29.700 0.011 0.000 1.108 47 E HN 0.504 nan 8.360 nan 0.000 0.401 48 I N 2.668 123.177 120.570 -0.103 0.000 2.307 48 I HA 0.123 4.292 4.170 -0.001 0.000 0.289 48 I C -0.027 176.070 176.117 -0.032 0.000 1.021 48 I CA -0.667 60.621 61.300 -0.020 0.000 1.224 48 I CB 0.813 38.787 38.000 -0.043 0.000 1.376 48 I HN 0.354 nan 8.210 nan 0.000 0.470 49 D N 6.814 127.213 120.400 -0.001 0.000 2.346 49 D HA -0.021 4.618 4.640 -0.001 0.000 0.260 49 D C 0.631 176.929 176.300 -0.003 0.000 1.252 49 D CA 0.115 54.112 54.000 -0.006 0.000 0.895 49 D CB 0.828 41.629 40.800 0.002 0.000 1.097 49 D HN 0.547 nan 8.370 nan 0.000 0.489 50 D N 1.663 122.056 120.400 -0.011 0.000 2.340 50 D HA -0.013 4.627 4.640 -0.001 0.000 0.217 50 D C 0.212 176.512 176.300 0.001 0.000 1.081 50 D CA -0.093 53.905 54.000 -0.003 0.000 0.842 50 D CB 0.528 41.321 40.800 -0.012 0.000 0.934 50 D HN 0.179 nan 8.370 nan 0.000 0.511 51 D N -0.008 120.391 120.400 -0.001 0.000 2.626 51 D HA 0.027 4.666 4.640 -0.001 0.000 0.274 51 D C 0.063 176.365 176.300 0.003 0.000 1.045 51 D CA 0.062 54.062 54.000 0.001 0.000 0.925 51 D CB -0.102 40.697 40.800 -0.001 0.000 1.260 51 D HN 0.011 nan 8.370 nan 0.000 0.490 52 N N 0.847 119.549 118.700 0.002 0.000 2.466 52 N HA 0.236 4.975 4.740 -0.001 0.000 0.263 52 N C -0.866 174.647 175.510 0.005 0.000 1.178 52 N CA 0.027 53.078 53.050 0.002 0.000 0.983 52 N CB 0.153 38.640 38.487 0.001 0.000 1.331 52 N HN -0.010 nan 8.380 nan 0.000 0.500 53 L N 2.050 123.277 121.223 0.007 0.000 2.267 53 L HA 0.937 5.277 4.340 -0.001 0.000 0.264 53 L C -0.724 176.151 176.870 0.009 0.000 1.021 53 L CA -0.869 53.978 54.840 0.011 0.000 0.861 53 L CB 1.619 43.686 42.059 0.014 0.000 1.443 53 L HN 0.427 nan 8.230 nan 0.000 0.475 54 A N -0.005 122.824 122.820 0.013 0.000 2.556 54 A HA 0.852 5.171 4.320 -0.001 0.000 0.294 54 A C -2.825 174.768 177.584 0.016 0.000 1.091 54 A CA -1.480 50.563 52.037 0.011 0.000 0.704 54 A CB 1.067 20.071 19.000 0.008 0.000 1.300 54 A HN 0.426 nan 8.150 nan 0.000 0.406 55 P HA 0.144 nan 4.420 nan 0.000 0.269 55 P C -0.104 177.208 177.300 0.021 0.000 1.217 55 P CA 0.471 63.580 63.100 0.015 0.000 0.783 55 P CB 0.235 31.941 31.700 0.010 0.000 0.898 56 N N -1.944 116.772 118.700 0.026 0.000 2.765 56 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 56 N C -0.122 175.420 175.510 0.054 0.000 1.063 56 N CA 1.254 54.325 53.050 0.036 0.000 0.862 56 N CB -1.479 37.026 38.487 0.028 0.000 1.145 56 N HN 0.629 nan 8.380 nan 0.000 0.581 57 E N -0.006 120.225 120.200 0.052 0.000 2.319 57 E HA 0.542 4.891 4.350 -0.001 0.000 0.268 57 E C -0.376 176.277 176.600 0.088 0.000 1.050 57 E CA -0.511 55.932 56.400 0.071 0.000 0.878 57 E CB 1.562 31.293 29.700 0.051 0.000 1.066 57 E HN -0.073 nan 8.360 nan 0.000 0.406 58 V N 3.667 123.660 119.914 0.131 0.000 2.668 58 V HA 0.331 4.450 4.120 -0.001 0.000 0.304 58 V C -0.628 175.535 176.094 0.116 0.000 1.071 58 V CA -0.629 61.738 62.300 0.111 0.000 0.894 58 V CB 1.547 33.451 31.823 0.135 0.000 1.008 58 V HN 0.524 nan 8.190 nan 0.000 0.425 59 I N 5.313 125.917 120.570 0.057 0.000 2.359 59 I HA 0.707 4.876 4.170 -0.001 0.000 0.294 59 I C -0.232 175.902 176.117 0.027 0.000 0.987 59 I CA -0.826 60.519 61.300 0.074 0.000 1.225 59 I CB 1.877 39.916 38.000 0.067 0.000 1.366 59 I HN 0.537 nan 8.210 nan 0.000 0.466 60 V N 2.399 122.351 119.914 0.064 0.000 2.876 60 V HA 0.606 4.725 4.120 -0.001 0.000 0.312 60 V C -0.714 175.494 176.094 0.191 0.000 1.085 60 V CA -1.000 61.322 62.300 0.036 0.000 0.945 60 V CB 1.861 33.572 31.823 -0.187 0.000 1.017 60 V HN 0.620 nan 8.190 nan 0.000 0.428 61 K N 1.858 122.335 120.400 0.128 0.000 2.159 61 K HA 0.583 4.902 4.320 -0.001 0.000 0.266 61 K C -0.237 176.313 176.600 -0.085 0.000 0.975 61 K CA -0.492 55.775 56.287 -0.034 0.000 0.865 61 K CB 1.784 34.253 32.500 -0.053 0.000 1.087 61 K HN 0.869 nan 8.250 nan 0.000 0.446 62 T N 3.161 117.530 114.554 -0.309 0.000 2.884 62 T HA 0.129 4.479 4.350 -0.001 0.000 0.298 62 T C 1.355 175.728 174.700 -0.546 0.000 0.998 62 T CA -0.191 61.524 62.100 -0.643 0.000 1.124 62 T CB 0.578 68.878 68.868 -0.946 0.000 0.931 62 T HN 0.425 nan 8.240 nan 0.000 0.531 63 L N 1.543 122.464 121.223 -0.503 0.000 2.388 63 L HA 0.421 4.760 4.340 -0.001 0.000 0.209 63 L C 1.295 178.113 176.870 -0.087 0.000 1.061 63 L CA 0.104 54.778 54.840 -0.278 0.000 0.834 63 L CB 0.218 41.995 42.059 -0.471 0.000 1.029 63 L HN 0.815 nan 8.230 nan 0.000 0.473 64 G N -0.683 108.004 108.800 -0.189 0.000 2.655 64 G HA2 0.461 4.421 3.960 -0.001 0.000 0.296 64 G HA3 0.461 4.421 3.960 -0.001 0.000 0.296 64 G C -1.504 173.372 174.900 -0.040 0.000 1.485 64 G CA -0.112 44.981 45.100 -0.011 0.000 0.869 64 G HN -0.063 nan 8.290 nan 0.000 0.540 65 S N 1.620 117.408 115.700 0.147 0.000 2.575 65 S HA 0.850 5.319 4.470 -0.001 0.000 0.278 65 S C -3.125 171.638 174.600 0.272 0.000 1.139 65 S CA -1.301 57.038 58.200 0.232 0.000 0.954 65 S CB 3.368 66.813 63.200 0.409 0.000 1.054 65 S HN 0.567 nan 8.310 nan 0.000 0.483 66 P HA 0.512 nan 4.420 nan 0.000 0.278 66 P C -0.857 176.709 177.300 0.443 0.000 1.266 66 P CA -0.767 62.486 63.100 0.254 0.000 0.807 66 P CB 0.605 32.423 31.700 0.197 0.000 1.094 67 I N 1.701 122.464 120.570 0.322 0.000 2.328 67 I HA 0.301 4.471 4.170 -0.001 0.000 0.287 67 I C 0.329 176.629 176.117 0.305 0.000 1.012 67 I CA -0.470 61.095 61.300 0.441 0.000 1.195 67 I CB 0.584 38.737 38.000 0.255 0.000 1.350 67 I HN 0.139 nan 8.210 nan 0.000 0.464 68 N N 7.512 126.394 118.700 0.303 0.000 2.404 68 N HA 0.387 5.126 4.740 -0.001 0.000 0.297 68 N C -1.922 173.671 175.510 0.138 0.000 1.163 68 N CA -1.923 51.240 53.050 0.188 0.000 0.864 68 N CB 1.473 40.055 38.487 0.159 0.000 1.247 68 N HN 0.141 nan 8.380 nan 0.000 0.510 69 P HA -0.188 nan 4.420 nan 0.000 0.216 69 P C 1.443 178.726 177.300 -0.029 0.000 1.153 69 P CA 1.698 64.830 63.100 0.053 0.000 0.858 69 P CB 0.201 31.934 31.700 0.056 0.000 0.789 70 S N -0.860 114.780 115.700 -0.099 0.000 2.368 70 S HA -0.208 4.261 4.470 -0.001 0.000 0.225 70 S C 1.752 176.167 174.600 -0.308 0.000 1.030 70 S CA 1.593 59.572 58.200 -0.368 0.000 0.999 70 S CB -1.386 61.558 63.200 -0.427 0.000 0.844 70 S HN 0.040 nan 8.310 nan 0.000 0.459 71 D N 1.890 122.199 120.400 -0.152 0.000 2.116 71 D HA -0.087 4.552 4.640 -0.001 0.000 0.193 71 D C 1.930 178.140 176.300 -0.150 0.000 0.998 71 D CA 1.593 55.471 54.000 -0.204 0.000 0.836 71 D CB -0.493 40.213 40.800 -0.157 0.000 0.951 71 D HN 0.509 nan 8.370 nan 0.000 0.449 72 I N 0.900 121.464 120.570 -0.009 0.000 2.252 72 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 72 I C 1.777 177.876 176.117 -0.029 0.000 1.102 72 I CA 0.994 62.311 61.300 0.029 0.000 1.385 72 I CB -0.333 37.720 38.000 0.088 0.000 1.064 72 I HN -0.013 nan 8.210 nan 0.000 0.414 73 N N 0.158 118.820 118.700 -0.063 0.000 2.272 73 N HA -0.219 4.520 4.740 -0.001 0.000 0.185 73 N C 1.806 177.316 175.510 0.000 0.000 1.014 73 N CA 0.847 53.872 53.050 -0.040 0.000 0.870 73 N CB -0.077 38.360 38.487 -0.083 0.000 0.975 73 N HN 0.462 nan 8.380 nan 0.000 0.433 74 Q N 0.521 120.298 119.800 -0.038 0.000 2.062 74 Q HA 0.023 4.362 4.340 -0.001 0.000 0.196 74 Q C 2.037 178.058 176.000 0.035 0.000 0.967 74 Q CA 0.784 56.625 55.803 0.063 0.000 0.832 74 Q CB 0.054 28.823 28.738 0.051 0.000 0.899 74 Q HN 0.404 nan 8.270 nan 0.000 0.442 75 I N 0.892 121.373 120.570 -0.149 0.000 2.194 75 I HA -0.351 3.819 4.170 -0.001 0.000 0.246 75 I C 2.165 178.191 176.117 -0.152 0.000 1.093 75 I CA 1.468 62.523 61.300 -0.409 0.000 1.355 75 I CB -0.198 37.633 38.000 -0.282 0.000 1.046 75 I HN 0.261 nan 8.210 nan 0.000 0.413 76 Q N 0.455 120.236 119.800 -0.033 0.000 2.297 76 Q HA 0.024 4.363 4.340 -0.001 0.000 0.204 76 Q C 1.234 177.235 176.000 0.002 0.000 0.962 76 Q CA 0.781 56.591 55.803 0.010 0.000 0.879 76 Q CB 0.063 28.805 28.738 0.007 0.000 0.947 76 Q HN 0.658 nan 8.270 nan 0.000 0.462 77 G N 0.646 109.404 108.800 -0.069 0.000 2.341 77 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.278 77 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.278 77 G C 0.437 175.238 174.900 -0.165 0.000 1.111 77 G CA 0.303 45.163 45.100 -0.399 0.000 0.982 77 G HN 0.390 nan 8.290 nan 0.000 0.502 78 V N -4.268 115.625 119.914 -0.035 0.000 3.090 78 V HA 0.482 4.601 4.120 -0.001 0.000 0.237 78 V C 1.266 177.400 176.094 0.066 0.000 1.209 78 V CA 0.478 62.784 62.300 0.011 0.000 1.209 78 V CB -0.349 31.494 31.823 0.034 0.000 0.971 78 V HN 0.612 nan 8.190 nan 0.000 0.477 79 Y N 4.619 124.899 120.300 -0.034 0.000 2.544 79 Y HA 0.428 4.978 4.550 -0.001 0.000 0.330 79 Y C -1.794 174.116 175.900 0.016 0.000 1.136 79 Y CA -2.164 55.933 58.100 -0.004 0.000 1.417 79 Y CB 1.214 39.701 38.460 0.045 0.000 1.229 79 Y HN 0.203 nan 8.280 nan 0.000 0.532 80 P HA 0.034 nan 4.420 nan 0.000 0.253 80 P C -0.742 176.544 177.300 -0.022 0.000 1.281 80 P CA 0.480 63.523 63.100 -0.094 0.000 0.792 80 P CB 0.425 32.051 31.700 -0.124 0.000 1.193 81 S N 1.034 116.732 115.700 -0.003 0.000 2.756 81 S HA 0.547 5.016 4.470 -0.001 0.000 0.303 81 S C -0.910 173.844 174.600 0.257 0.000 1.135 81 S CA -0.630 57.646 58.200 0.127 0.000 1.066 81 S CB 0.301 63.592 63.200 0.152 0.000 1.008 81 S HN 0.026 nan 8.310 nan 0.000 0.482 82 K N 3.558 124.064 120.400 0.177 0.000 2.568 82 K HA 0.568 4.887 4.320 -0.001 0.000 0.273 82 K C -3.428 173.243 176.600 0.118 0.000 0.951 82 K CA -1.900 54.498 56.287 0.187 0.000 0.854 82 K CB 0.952 33.595 32.500 0.238 0.000 1.424 82 K HN 0.330 nan 8.250 nan 0.000 0.427 83 P HA 0.100 nan 4.420 nan 0.000 0.271 83 P C -0.410 176.905 177.300 0.026 0.000 1.218 83 P CA -0.193 62.925 63.100 0.031 0.000 0.780 83 P CB 0.638 32.334 31.700 -0.006 0.000 0.901 84 A N 3.132 125.947 122.820 -0.007 0.000 2.386 84 A HA 0.157 4.476 4.320 -0.001 0.000 0.248 84 A C 0.382 177.940 177.584 -0.043 0.000 1.082 84 A CA -0.239 51.791 52.037 -0.012 0.000 0.789 84 A CB -0.102 18.881 19.000 -0.028 0.000 1.025 84 A HN 0.457 nan 8.150 nan 0.000 0.490 85 K N 1.710 122.088 120.400 -0.037 0.000 2.250 85 K HA 0.302 4.621 4.320 -0.001 0.000 0.280 85 K C -0.076 176.494 176.600 -0.051 0.000 1.098 85 K CA 0.070 56.315 56.287 -0.070 0.000 0.916 85 K CB 0.515 32.979 32.500 -0.060 0.000 1.209 85 K HN 0.897 nan 8.250 nan 0.000 0.461 86 T N -1.662 112.860 114.554 -0.054 0.000 2.942 86 T HA 0.196 4.545 4.350 -0.001 0.000 0.289 86 T C 1.078 175.758 174.700 -0.033 0.000 1.044 86 T CA -0.792 61.274 62.100 -0.057 0.000 1.023 86 T CB 1.545 70.351 68.868 -0.104 0.000 1.123 86 T HN 0.434 nan 8.240 nan 0.000 0.512 87 T N -2.396 112.134 114.554 -0.040 0.000 3.188 87 T HA 0.264 4.613 4.350 -0.001 0.000 0.250 87 T C 1.959 176.626 174.700 -0.055 0.000 1.077 87 T CA 0.231 62.320 62.100 -0.018 0.000 0.967 87 T CB -0.670 68.191 68.868 -0.012 0.000 1.006 87 T HN 0.846 nan 8.240 nan 0.000 0.552 88 G N 0.801 109.507 108.800 -0.156 0.000 2.509 88 G HA2 0.005 3.964 3.960 -0.001 0.000 0.218 88 G HA3 0.005 3.964 3.960 -0.001 0.000 0.218 88 G C 0.676 175.300 174.900 -0.459 0.000 1.124 88 G CA -0.027 44.888 45.100 -0.309 0.000 0.776 88 G HN 0.609 nan 8.290 nan 0.000 0.547 89 F N 0.627 120.433 119.950 -0.240 0.000 2.731 89 F HA 0.324 4.851 4.527 -0.001 0.000 0.304 89 F C 1.907 177.664 175.800 -0.072 0.000 1.133 89 F CA 0.341 58.140 58.000 -0.334 0.000 1.380 89 F CB 0.295 39.016 39.000 -0.465 0.000 1.079 89 F HN 0.195 nan 8.300 nan 0.000 0.550 90 G N 0.968 109.822 108.800 0.090 0.000 2.137 90 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.237 90 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.237 90 G C 0.270 175.239 174.900 0.115 0.000 1.002 90 G CA 0.217 45.382 45.100 0.107 0.000 0.702 90 G HN 0.435 nan 8.290 nan 0.000 0.515 91 T N -2.412 112.212 114.554 0.117 0.000 2.904 91 T HA 0.724 5.073 4.350 -0.001 0.000 0.290 91 T C 1.676 176.415 174.700 0.064 0.000 1.018 91 T CA 0.413 62.583 62.100 0.118 0.000 1.075 91 T CB 1.926 70.885 68.868 0.153 0.000 0.986 91 T HN 1.300 nan 8.240 nan 0.000 0.523 92 A N 1.314 124.161 122.820 0.045 0.000 1.873 92 A HA 0.065 4.384 4.320 -0.001 0.000 0.215 92 A C 1.189 178.781 177.584 0.014 0.000 1.186 92 A CA 0.835 52.883 52.037 0.018 0.000 0.616 92 A CB -0.311 18.688 19.000 -0.002 0.000 0.823 92 A HN 0.823 nan 8.150 nan 0.000 0.442 93 E N -0.418 119.791 120.200 0.016 0.000 2.212 93 E HA 0.409 4.758 4.350 -0.001 0.000 0.270 93 E C -2.723 173.890 176.600 0.021 0.000 0.956 93 E CA -2.566 53.842 56.400 0.012 0.000 0.825 93 E CB 0.679 30.381 29.700 0.004 0.000 1.167 93 E HN 0.027 nan 8.360 nan 0.000 0.400 94 P HA 0.026 nan 4.420 nan 0.000 0.264 94 P C -1.275 176.008 177.300 -0.029 0.000 1.183 94 P CA 0.448 63.543 63.100 -0.009 0.000 0.763 94 P CB 0.481 32.173 31.700 -0.013 0.000 0.807 95 A N 2.248 125.031 122.820 -0.061 0.000 2.520 95 A HA 0.738 5.058 4.320 -0.001 0.000 0.298 95 A C -1.139 176.273 177.584 -0.288 0.000 1.051 95 A CA -0.544 51.391 52.037 -0.170 0.000 0.690 95 A CB 1.621 20.578 19.000 -0.070 0.000 1.281 95 A HN 0.488 nan 8.150 nan 0.000 0.402 96 A N 3.295 125.724 122.820 -0.653 0.000 2.324 96 A HA 0.932 5.251 4.320 -0.001 0.000 0.330 96 A C -2.594 174.572 177.584 -0.696 0.000 1.165 96 A CA -1.824 49.828 52.037 -0.641 0.000 0.813 96 A CB 0.755 19.290 19.000 -0.774 0.000 1.197 96 A HN 0.590 nan 8.150 nan 0.000 0.484 97 P HA 0.484 nan 4.420 nan 0.000 0.279 97 P C -0.634 176.537 177.300 -0.214 0.000 1.282 97 P CA -0.363 62.506 63.100 -0.385 0.000 0.788 97 P CB 0.783 32.331 31.700 -0.254 0.000 1.139 98 C N -1.945 117.204 119.300 -0.251 0.000 2.802 98 C HA 0.862 5.321 4.460 -0.001 0.000 0.307 98 C C 0.275 174.757 174.990 -0.847 0.000 1.222 98 C CA 0.530 59.262 59.018 -0.477 0.000 1.580 98 C CB 0.720 28.210 27.740 -0.417 0.000 2.119 98 C HN 0.990 nan 8.230 nan 0.000 0.479 99 G N 2.616 110.638 108.800 -1.297 0.000 3.019 99 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.686 99 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.686 99 G C -0.293 174.435 174.900 -0.285 0.000 1.056 99 G CA -0.338 44.117 45.100 -1.074 0.000 0.774 99 G HN 0.847 nan 8.290 nan 0.000 0.583 100 N N 0.314 118.949 118.700 -0.109 0.000 2.250 100 N HA 0.056 4.795 4.740 -0.001 0.000 0.190 100 N C 0.525 176.103 175.510 0.112 0.000 1.116 100 N CA 0.558 53.633 53.050 0.041 0.000 0.881 100 N CB 1.310 39.822 38.487 0.043 0.000 1.006 100 N HN 0.765 nan 8.380 nan 0.000 0.491 101 E N 0.086 120.371 120.200 0.142 0.000 2.266 101 E HA 0.607 4.957 4.350 -0.001 0.000 0.268 101 E C -1.022 175.706 176.600 0.213 0.000 0.879 101 E CA -0.785 55.715 56.400 0.166 0.000 0.762 101 E CB 2.074 31.865 29.700 0.153 0.000 1.199 101 E HN 0.114 nan 8.360 nan 0.000 0.422 102 G N 1.993 110.904 108.800 0.186 0.000 2.411 102 G HA2 0.394 4.353 3.960 -0.001 0.000 0.295 102 G HA3 0.394 4.353 3.960 -0.001 0.000 0.295 102 G C -2.261 172.618 174.900 -0.034 0.000 1.542 102 G CA -0.845 44.289 45.100 0.057 0.000 0.814 102 G HN 0.474 nan 8.290 nan 0.000 0.557 103 L N 0.079 121.068 121.223 -0.390 0.000 2.329 103 L HA 0.958 5.297 4.340 -0.001 0.000 0.279 103 L C -1.420 174.976 176.870 -0.789 0.000 1.014 103 L CA -0.866 53.742 54.840 -0.385 0.000 0.814 103 L CB 1.189 42.986 42.059 -0.436 0.000 1.257 103 L HN 0.437 nan 8.230 nan 0.000 0.424 104 F N 1.808 121.575 119.950 -0.305 0.000 2.613 104 F HA 0.548 5.074 4.527 -0.001 0.000 0.314 104 F C -0.301 175.311 175.800 -0.314 0.000 1.075 104 F CA -0.715 57.111 58.000 -0.291 0.000 0.945 104 F CB 1.809 40.663 39.000 -0.243 0.000 1.310 104 F HN 0.433 nan 8.300 nan 0.000 0.467 105 E N 1.014 121.186 120.200 -0.046 0.000 2.187 105 E HA 0.569 4.918 4.350 -0.001 0.000 0.268 105 E C -1.554 175.058 176.600 0.020 0.000 0.896 105 E CA -0.706 55.710 56.400 0.026 0.000 0.766 105 E CB 1.848 31.580 29.700 0.054 0.000 1.142 105 E HN 0.439 nan 8.360 nan 0.000 0.408 106 V N 6.420 126.338 119.914 0.005 0.000 2.521 106 V HA 0.028 4.147 4.120 -0.001 0.000 0.286 106 V C 1.064 177.168 176.094 0.017 0.000 1.034 106 V CA 0.456 62.732 62.300 -0.039 0.000 1.045 106 V CB 0.650 32.438 31.823 -0.060 0.000 0.974 106 V HN 0.718 nan 8.190 nan 0.000 0.480 107 I N 2.020 122.604 120.570 0.023 0.000 4.139 107 I HA 0.483 4.652 4.170 -0.001 0.000 0.320 107 I C 0.572 176.706 176.117 0.028 0.000 1.290 107 I CA 0.523 61.847 61.300 0.040 0.000 1.253 107 I CB 0.252 38.290 38.000 0.064 0.000 1.122 107 I HN 0.504 nan 8.210 nan 0.000 0.421 108 K N 1.264 121.676 120.400 0.020 0.000 2.542 108 K HA 0.649 4.968 4.320 -0.001 0.000 0.259 108 K C -1.391 175.219 176.600 0.017 0.000 0.932 108 K CA -0.725 55.574 56.287 0.019 0.000 0.820 108 K CB 2.685 35.198 32.500 0.022 0.000 1.345 108 K HN 0.076 nan 8.250 nan 0.000 0.432 109 V N -0.345 119.580 119.914 0.018 0.000 3.001 109 V HA 0.865 4.984 4.120 -0.001 0.000 0.314 109 V C 0.209 176.317 176.094 0.023 0.000 1.099 109 V CA -0.569 61.745 62.300 0.023 0.000 0.989 109 V CB 1.489 33.324 31.823 0.020 0.000 1.040 109 V HN 0.828 nan 8.190 nan 0.000 0.434 110 G N 0.687 109.504 108.800 0.028 0.000 2.588 110 G HA2 0.414 4.373 3.960 -0.001 0.000 0.281 110 G HA3 0.414 4.373 3.960 -0.001 0.000 0.281 110 G C 0.792 175.704 174.900 0.019 0.000 1.236 110 G CA 0.188 45.302 45.100 0.023 0.000 0.969 110 G HN 1.008 nan 8.290 nan 0.000 0.504 111 S N -0.639 115.070 115.700 0.015 0.000 2.387 111 S HA -0.167 4.302 4.470 -0.001 0.000 0.230 111 S C 1.771 176.378 174.600 0.012 0.000 1.035 111 S CA 1.270 59.477 58.200 0.011 0.000 1.014 111 S CB -0.139 63.066 63.200 0.009 0.000 0.836 111 S HN 0.694 nan 8.310 nan 0.000 0.466 112 N N 0.963 119.671 118.700 0.014 0.000 2.273 112 N HA 0.107 4.846 4.740 -0.001 0.000 0.231 112 N C -1.000 174.521 175.510 0.017 0.000 1.134 112 N CA -0.010 53.048 53.050 0.013 0.000 0.856 112 N CB 0.511 39.005 38.487 0.012 0.000 1.068 112 N HN 0.073 nan 8.380 nan 0.000 0.510 113 V N 2.221 122.148 119.914 0.020 0.000 2.334 113 V HA 0.106 4.225 4.120 -0.001 0.000 0.267 113 V C 1.162 177.268 176.094 0.019 0.000 1.040 113 V CA -0.143 62.172 62.300 0.025 0.000 0.866 113 V CB 0.992 32.835 31.823 0.033 0.000 1.019 113 V HN 0.288 nan 8.190 nan 0.000 0.468 114 S N 2.237 117.947 115.700 0.016 0.000 2.497 114 S HA -0.065 4.404 4.470 -0.001 0.000 0.221 114 S C 1.962 176.569 174.600 0.011 0.000 1.037 114 S CA 0.536 58.743 58.200 0.011 0.000 0.920 114 S CB 0.056 63.260 63.200 0.008 0.000 0.800 114 S HN 0.761 nan 8.310 nan 0.000 0.505 115 S N 1.572 117.282 115.700 0.017 0.000 2.402 115 S HA 0.222 4.691 4.470 -0.001 0.000 0.229 115 S C 0.599 175.209 174.600 0.017 0.000 1.021 115 S CA 0.054 58.264 58.200 0.017 0.000 0.974 115 S CB -0.625 62.589 63.200 0.023 0.000 0.800 115 S HN 0.495 nan 8.310 nan 0.000 0.484 116 L N 0.648 121.883 121.223 0.020 0.000 2.333 116 L HA 0.700 5.039 4.340 -0.001 0.000 0.269 116 L C -0.393 176.482 176.870 0.008 0.000 1.010 116 L CA -0.656 54.191 54.840 0.013 0.000 0.818 116 L CB 2.062 44.127 42.059 0.010 0.000 1.306 116 L HN 0.264 nan 8.230 nan 0.000 0.430 117 E N 0.794 120.996 120.200 0.004 0.000 2.408 117 E HA 0.638 4.988 4.350 -0.001 0.000 0.275 117 E C -1.181 175.424 176.600 0.009 0.000 0.935 117 E CA -0.838 55.565 56.400 0.005 0.000 0.775 117 E CB 2.154 31.856 29.700 0.003 0.000 1.277 117 E HN 0.658 nan 8.360 nan 0.000 0.455 118 A N 1.400 124.227 122.820 0.012 0.000 2.546 118 A HA 0.454 4.774 4.320 -0.001 0.000 0.243 118 A C 1.125 178.727 177.584 0.029 0.000 1.063 118 A CA 1.104 53.154 52.037 0.021 0.000 0.757 118 A CB -0.607 18.405 19.000 0.021 0.000 0.991 118 A HN 1.156 nan 8.150 nan 0.000 0.503 119 G N 2.076 110.907 108.800 0.053 0.000 2.308 119 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.221 119 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.221 119 G C 0.062 175.028 174.900 0.110 0.000 1.032 119 G CA 0.216 45.360 45.100 0.072 0.000 0.623 119 G HN 0.817 nan 8.290 nan 0.000 0.506 120 D N 0.545 120.992 120.400 0.080 0.000 2.472 120 D HA 0.334 4.973 4.640 -0.001 0.000 0.237 120 D C 0.316 176.775 176.300 0.265 0.000 1.141 120 D CA 0.244 54.303 54.000 0.098 0.000 0.875 120 D CB 0.289 41.117 40.800 0.047 0.000 1.192 120 D HN 0.229 nan 8.370 nan 0.000 0.450 121 W N 1.580 122.863 121.300 -0.029 0.000 2.381 121 W HA 0.463 5.122 4.660 -0.001 0.000 0.329 121 W C -0.037 176.469 176.519 -0.020 0.000 1.157 121 W CA -0.859 56.474 57.345 -0.020 0.000 1.240 121 W CB 0.555 30.007 29.460 -0.013 0.000 1.199 121 W HN 0.065 nan 8.180 nan 0.000 0.579 122 V N 1.971 121.985 119.914 0.168 0.000 3.087 122 V HA 0.722 4.841 4.120 -0.001 0.000 0.306 122 V C -0.678 175.510 176.094 0.157 0.000 1.187 122 V CA -1.498 60.862 62.300 0.100 0.000 0.999 122 V CB 1.491 33.277 31.823 -0.061 0.000 1.049 122 V HN 0.517 nan 8.190 nan 0.000 0.431 123 I N -0.864 119.792 120.570 0.143 0.000 2.910 123 I HA 0.874 5.044 4.170 -0.001 0.000 0.310 123 I C -2.756 173.378 176.117 0.029 0.000 1.043 123 I CA -2.844 58.539 61.300 0.138 0.000 1.053 123 I CB 2.170 40.220 38.000 0.083 0.000 1.242 123 I HN 0.399 nan 8.210 nan 0.000 0.452 124 P HA 0.042 nan 4.420 nan 0.000 0.269 124 P C 0.347 177.491 177.300 -0.260 0.000 1.209 124 P CA -0.025 62.815 63.100 -0.432 0.000 0.776 124 P CB 0.997 32.402 31.700 -0.492 0.000 0.876 125 S N 1.729 117.216 115.700 -0.354 0.000 2.414 125 S HA -0.049 4.420 4.470 -0.001 0.000 0.227 125 S C 0.495 174.704 174.600 -0.653 0.000 1.022 125 S CA 0.935 58.849 58.200 -0.478 0.000 0.958 125 S CB -0.363 62.510 63.200 -0.546 0.000 0.797 125 S HN 0.438 nan 8.310 nan 0.000 0.493 126 H N -0.377 118.643 119.070 -0.083 0.000 2.985 126 H HA 0.397 4.952 4.556 -0.001 0.000 0.360 126 H C -0.049 175.276 175.328 -0.006 0.000 1.221 126 H CA -0.420 55.597 56.048 -0.051 0.000 1.121 126 H CB 1.299 31.027 29.762 -0.057 0.000 1.854 126 H HN 0.173 nan 8.280 nan 0.000 0.551 127 V N -0.050 119.944 119.914 0.135 0.000 3.681 127 V HA 0.028 4.147 4.120 -0.001 0.000 0.298 127 V C 0.627 176.790 176.094 0.115 0.000 1.097 127 V CA -0.526 61.837 62.300 0.105 0.000 1.125 127 V CB -0.021 31.849 31.823 0.079 0.000 1.140 127 V HN 0.977 nan 8.190 nan 0.000 0.476 128 N N -1.473 117.289 118.700 0.103 0.000 2.741 128 N HA -0.269 4.470 4.740 -0.001 0.000 0.250 128 N C -0.055 175.495 175.510 0.068 0.000 1.115 128 N CA 1.479 54.572 53.050 0.072 0.000 0.724 128 N CB -1.902 36.615 38.487 0.050 0.000 1.090 128 N HN 0.918 nan 8.380 nan 0.000 0.558 129 F N 0.867 120.802 119.950 -0.027 0.000 2.163 129 F HA 0.175 4.701 4.527 -0.001 0.000 0.297 129 F C 1.523 177.318 175.800 -0.009 0.000 1.094 129 F CA 1.777 59.751 58.000 -0.044 0.000 1.290 129 F CB 0.031 38.992 39.000 -0.065 0.000 1.017 129 F HN 0.262 nan 8.300 nan 0.000 0.483 130 G N 0.655 109.538 108.800 0.138 0.000 2.929 130 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.335 130 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.335 130 G C 0.345 175.435 174.900 0.317 0.000 1.054 130 G CA 0.192 45.325 45.100 0.054 0.000 1.067 130 G HN 0.676 nan 8.290 nan 0.000 0.472 131 T N -2.406 112.325 114.554 0.296 0.000 3.054 131 T HA 0.220 4.569 4.350 -0.001 0.000 0.255 131 T C 0.498 175.472 174.700 0.457 0.000 1.035 131 T CA 0.131 62.551 62.100 0.532 0.000 0.941 131 T CB 0.220 69.387 68.868 0.499 0.000 1.026 131 T HN 0.519 nan 8.240 nan 0.000 0.533 132 W N 4.811 126.097 121.300 -0.024 0.000 1.738 132 W HA 0.555 5.214 4.660 -0.001 0.000 0.399 132 W C 0.665 177.104 176.519 -0.133 0.000 0.744 132 W CA -1.659 55.499 57.345 -0.312 0.000 1.695 132 W CB -1.033 27.915 29.460 -0.853 0.000 1.820 132 W HN 0.457 nan 8.180 nan 0.000 0.262 133 R N -1.789 118.855 120.500 0.240 0.000 2.780 133 R HA 0.334 4.674 4.340 -0.001 0.000 0.280 133 R C 0.648 176.915 176.300 -0.055 0.000 1.016 133 R CA -0.289 55.914 56.100 0.170 0.000 0.854 133 R CB 0.343 30.777 30.300 0.224 0.000 1.293 133 R HN -0.063 nan 8.270 nan 0.000 0.483 134 T N -3.152 111.396 114.554 -0.010 0.000 3.009 134 T HA 0.199 4.548 4.350 -0.001 0.000 0.258 134 T C 0.160 174.595 174.700 -0.441 0.000 1.063 134 T CA 0.825 62.748 62.100 -0.296 0.000 1.139 134 T CB -0.341 68.552 68.868 0.042 0.000 0.890 134 T HN 0.641 nan 8.240 nan 0.000 0.471 135 H N 0.004 119.162 119.070 0.146 0.000 2.990 135 H HA 0.812 5.367 4.556 -0.001 0.000 0.343 135 H C -0.946 174.589 175.328 0.345 0.000 1.270 135 H CA -0.605 55.565 56.048 0.204 0.000 1.118 135 H CB 1.841 31.663 29.762 0.099 0.000 1.861 135 H HN 0.435 nan 8.280 nan 0.000 0.544 136 A N 0.937 124.027 122.820 0.448 0.000 2.574 136 A HA 0.559 4.878 4.320 -0.001 0.000 0.297 136 A C -2.008 175.752 177.584 0.293 0.000 1.062 136 A CA -0.555 51.707 52.037 0.375 0.000 0.686 136 A CB 1.388 20.647 19.000 0.431 0.000 1.285 136 A HN 0.479 nan 8.150 nan 0.000 0.403 137 L N 1.984 123.331 121.223 0.206 0.000 2.294 137 L HA 0.797 5.136 4.340 -0.001 0.000 0.283 137 L C 0.271 177.223 176.870 0.137 0.000 1.015 137 L CA 0.497 55.435 54.840 0.163 0.000 0.831 137 L CB 1.094 43.210 42.059 0.095 0.000 1.217 137 L HN 1.059 nan 8.230 nan 0.000 0.420 138 G N 3.210 112.175 108.800 0.274 0.000 2.818 138 G HA2 0.382 4.341 3.960 -0.001 0.000 0.286 138 G HA3 0.382 4.341 3.960 -0.001 0.000 0.286 138 G C -1.117 173.907 174.900 0.207 0.000 1.364 138 G CA -1.002 44.206 45.100 0.181 0.000 0.938 138 G HN 0.627 nan 8.290 nan 0.000 0.490 139 N N 0.022 118.771 118.700 0.081 0.000 2.467 139 N HA 0.160 4.899 4.740 -0.001 0.000 0.262 139 N C 1.037 176.642 175.510 0.159 0.000 1.234 139 N CA -0.105 52.997 53.050 0.087 0.000 0.952 139 N CB 1.228 39.729 38.487 0.024 0.000 1.158 139 N HN 0.667 nan 8.380 nan 0.000 0.463 140 D N 0.599 121.092 120.400 0.156 0.000 2.218 140 D HA -0.205 4.434 4.640 -0.001 0.000 0.204 140 D C 0.766 177.142 176.300 0.126 0.000 0.976 140 D CA 1.143 55.258 54.000 0.191 0.000 0.853 140 D CB -0.294 40.576 40.800 0.117 0.000 0.939 140 D HN 0.668 nan 8.370 nan 0.000 0.481 141 D N 0.435 120.865 120.400 0.051 0.000 2.312 141 D HA -0.156 4.483 4.640 -0.001 0.000 0.211 141 D C 1.007 177.268 176.300 -0.064 0.000 0.964 141 D CA 0.474 54.479 54.000 0.008 0.000 0.877 141 D CB -0.488 40.322 40.800 0.018 0.000 0.924 141 D HN 0.086 nan 8.370 nan 0.000 0.515 142 D N -0.813 119.491 120.400 -0.160 0.000 2.371 142 D HA 0.017 4.657 4.640 -0.001 0.000 0.221 142 D C -0.188 175.635 176.300 -0.795 0.000 0.986 142 D CA 0.504 54.240 54.000 -0.440 0.000 0.899 142 D CB 0.060 40.509 40.800 -0.584 0.000 0.902 142 D HN 0.295 nan 8.370 nan 0.000 0.530 143 F N -0.442 119.451 119.950 -0.094 0.000 2.588 143 F HA 0.489 5.016 4.527 -0.001 0.000 0.314 143 F C 0.019 175.750 175.800 -0.115 0.000 1.069 143 F CA -1.124 56.785 58.000 -0.151 0.000 0.931 143 F CB 1.933 40.852 39.000 -0.135 0.000 1.260 143 F HN -0.410 nan 8.300 nan 0.000 0.465 144 I N 1.743 122.372 120.570 0.099 0.000 2.436 144 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 144 I C -0.430 175.727 176.117 0.066 0.000 1.010 144 I CA -0.874 60.449 61.300 0.040 0.000 1.098 144 I CB 2.008 39.995 38.000 -0.021 0.000 1.266 144 I HN 0.484 nan 8.210 nan 0.000 0.434 145 K N 6.783 127.214 120.400 0.053 0.000 2.368 145 K HA 0.428 4.747 4.320 -0.001 0.000 0.282 145 K C -1.154 175.482 176.600 0.060 0.000 1.035 145 K CA -0.131 56.191 56.287 0.058 0.000 0.973 145 K CB 0.611 33.133 32.500 0.036 0.000 0.957 145 K HN 0.539 nan 8.250 nan 0.000 0.474 146 L N 6.312 127.599 121.223 0.106 0.000 2.334 146 L HA 0.486 4.826 4.340 -0.001 0.000 0.273 146 L C -2.017 174.901 176.870 0.079 0.000 1.013 146 L CA -2.604 52.302 54.840 0.110 0.000 0.816 146 L CB 1.745 43.921 42.059 0.194 0.000 1.278 146 L HN 0.648 nan 8.230 nan 0.000 0.431 147 P HA 0.041 nan 4.420 nan 0.000 0.271 147 P C -1.234 175.906 177.300 -0.267 0.000 1.220 147 P CA -0.232 62.810 63.100 -0.097 0.000 0.768 147 P CB 0.223 31.870 31.700 -0.088 0.000 0.848 148 N N 3.614 122.011 118.700 -0.504 0.000 2.424 148 N HA 0.119 4.858 4.740 -0.001 0.000 0.257 148 N C -1.874 173.190 175.510 -0.744 0.000 1.250 148 N CA -1.609 50.737 53.050 -1.172 0.000 0.946 148 N CB 0.166 37.886 38.487 -1.278 0.000 1.175 148 N HN 0.133 nan 8.380 nan 0.000 0.477 149 P HA -0.216 nan 4.420 nan 0.000 0.217 149 P C 1.126 178.276 177.300 -0.250 0.000 1.151 149 P CA 1.887 64.755 63.100 -0.386 0.000 0.849 149 P CB -0.075 31.450 31.700 -0.291 0.000 0.787 150 A N -0.869 121.800 122.820 -0.252 0.000 1.968 150 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 150 A C 2.249 179.751 177.584 -0.136 0.000 1.169 150 A CA 1.349 53.293 52.037 -0.156 0.000 0.638 150 A CB -1.055 17.867 19.000 -0.129 0.000 0.812 150 A HN 0.192 nan 8.150 nan 0.000 0.446 151 Q N -0.464 119.233 119.800 -0.171 0.000 2.083 151 Q HA -0.074 4.265 4.340 -0.001 0.000 0.198 151 Q C 2.441 178.378 176.000 -0.106 0.000 0.969 151 Q CA 1.565 57.291 55.803 -0.129 0.000 0.838 151 Q CB -0.127 28.527 28.738 -0.139 0.000 0.900 151 Q HN 0.629 nan 8.270 nan 0.000 0.436 152 S N 0.971 116.595 115.700 -0.125 0.000 2.359 152 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 152 S C 1.731 176.293 174.600 -0.063 0.000 1.035 152 S CA 1.321 59.469 58.200 -0.086 0.000 1.018 152 S CB -0.126 63.020 63.200 -0.089 0.000 0.876 152 S HN 0.266 nan 8.310 nan 0.000 0.448 153 K N 1.058 121.415 120.400 -0.072 0.000 2.148 153 K HA 0.097 4.416 4.320 -0.001 0.000 0.204 153 K C 2.167 178.741 176.600 -0.044 0.000 1.050 153 K CA 0.970 57.226 56.287 -0.051 0.000 0.942 153 K CB -0.217 32.251 32.500 -0.055 0.000 0.724 153 K HN 0.331 nan 8.250 nan 0.000 0.446 154 A N 1.221 124.010 122.820 -0.052 0.000 2.168 154 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 154 A C 1.470 179.033 177.584 -0.036 0.000 1.152 154 A CA 1.048 53.060 52.037 -0.042 0.000 0.716 154 A CB -0.226 18.746 19.000 -0.047 0.000 0.794 154 A HN 0.183 nan 8.150 nan 0.000 0.465 155 N N -0.456 118.221 118.700 -0.038 0.000 2.295 155 N HA 0.251 4.990 4.740 -0.001 0.000 0.221 155 N C 0.871 176.367 175.510 -0.023 0.000 1.129 155 N CA 0.743 53.775 53.050 -0.030 0.000 0.836 155 N CB -0.153 38.314 38.487 -0.034 0.000 1.040 155 N HN 0.439 nan 8.380 nan 0.000 0.494 156 G N 0.480 109.267 108.800 -0.021 0.000 2.153 156 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.252 156 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.252 156 G C -0.191 174.704 174.900 -0.009 0.000 0.994 156 G CA 0.091 45.183 45.100 -0.014 0.000 0.698 156 G HN 0.236 nan 8.290 nan 0.000 0.521 157 K N 0.001 120.395 120.400 -0.011 0.000 2.205 157 K HA 0.341 4.660 4.320 -0.001 0.000 0.279 157 K C -1.123 175.479 176.600 0.002 0.000 1.027 157 K CA -1.751 54.536 56.287 -0.000 0.000 0.932 157 K CB 1.609 34.109 32.500 -0.001 0.000 1.032 157 K HN -0.047 nan 8.250 nan 0.000 0.466 158 P HA -0.151 nan 4.420 nan 0.000 0.216 158 P C -0.327 176.981 177.300 0.014 0.000 1.153 158 P CA 1.463 64.572 63.100 0.014 0.000 0.858 158 P CB 0.313 32.028 31.700 0.024 0.000 0.789 159 N N -1.627 117.086 118.700 0.022 0.000 2.509 159 N HA 0.480 5.219 4.740 -0.001 0.000 0.280 159 N C -0.308 175.205 175.510 0.004 0.000 1.306 159 N CA -0.635 52.426 53.050 0.017 0.000 0.782 159 N CB 1.870 40.380 38.487 0.037 0.000 1.493 159 N HN -0.116 nan 8.380 nan 0.000 0.498 160 G N 0.152 108.941 108.800 -0.019 0.000 2.473 160 G HA2 0.539 4.499 3.960 -0.001 0.000 0.321 160 G HA3 0.539 4.499 3.960 -0.001 0.000 0.321 160 G C -0.379 174.504 174.900 -0.029 0.000 1.200 160 G CA -0.478 44.587 45.100 -0.058 0.000 0.963 160 G HN 0.238 nan 8.290 nan 0.000 0.483 161 L N 1.302 122.506 121.223 -0.031 0.000 2.514 161 L HA 0.211 4.551 4.340 -0.001 0.000 0.280 161 L C 1.693 178.633 176.870 0.117 0.000 1.223 161 L CA 0.142 54.995 54.840 0.022 0.000 0.864 161 L CB 0.325 42.443 42.059 0.098 0.000 1.118 161 L HN 0.741 nan 8.230 nan 0.000 0.494 162 T N -0.496 114.100 114.554 0.070 0.000 2.881 162 T HA 0.445 4.795 4.350 -0.001 0.000 0.278 162 T C 1.475 176.248 174.700 0.121 0.000 0.982 162 T CA -0.656 61.513 62.100 0.115 0.000 0.989 162 T CB 0.639 69.526 68.868 0.032 0.000 1.058 162 T HN 0.381 nan 8.240 nan 0.000 0.529 163 I N 1.047 121.656 120.570 0.066 0.000 2.226 163 I HA -0.129 4.040 4.170 -0.001 0.000 0.245 163 I C 2.762 178.822 176.117 -0.094 0.000 1.100 163 I CA 1.459 62.700 61.300 -0.099 0.000 1.374 163 I CB -0.504 37.419 38.000 -0.129 0.000 1.057 163 I HN 0.749 nan 8.210 nan 0.000 0.413 164 N N 0.665 119.336 118.700 -0.048 0.000 2.104 164 N HA -0.245 4.494 4.740 -0.001 0.000 0.190 164 N C 1.867 177.350 175.510 -0.045 0.000 1.024 164 N CA 1.642 54.672 53.050 -0.032 0.000 0.853 164 N CB -0.022 38.463 38.487 -0.004 0.000 1.008 164 N HN 0.336 nan 8.380 nan 0.000 0.424 165 Q N -0.977 118.750 119.800 -0.122 0.000 2.050 165 Q HA -0.026 4.313 4.340 -0.001 0.000 0.202 165 Q C 2.140 178.031 176.000 -0.181 0.000 0.980 165 Q CA 1.494 57.106 55.803 -0.318 0.000 0.840 165 Q CB -0.433 27.861 28.738 -0.741 0.000 0.898 165 Q HN 0.530 nan 8.270 nan 0.000 0.424 166 G N 0.376 109.129 108.800 -0.079 0.000 2.408 166 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.217 166 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.217 166 G C 1.427 176.307 174.900 -0.034 0.000 1.150 166 G CA 0.758 45.856 45.100 -0.003 0.000 0.776 166 G HN 0.412 nan 8.290 nan 0.000 0.542 167 A N -0.749 122.028 122.820 -0.072 0.000 2.066 167 A HA 0.169 4.489 4.320 -0.001 0.000 0.218 167 A C 2.155 179.755 177.584 0.028 0.000 1.157 167 A CA 2.053 54.058 52.037 -0.054 0.000 0.670 167 A CB -0.188 18.769 19.000 -0.071 0.000 0.804 167 A HN 0.275 nan 8.150 nan 0.000 0.453 168 T N -1.462 113.120 114.554 0.047 0.000 3.084 168 T HA 0.312 4.661 4.350 -0.001 0.000 0.270 168 T C 1.158 175.908 174.700 0.083 0.000 1.008 168 T CA -0.174 61.982 62.100 0.093 0.000 0.900 168 T CB -0.346 68.599 68.868 0.128 0.000 1.084 168 T HN 0.365 nan 8.240 nan 0.000 0.538 169 I N 1.171 121.785 120.570 0.072 0.000 2.761 169 I HA -0.067 4.102 4.170 -0.001 0.000 0.261 169 I C 2.314 178.453 176.117 0.038 0.000 1.198 169 I CA 1.133 62.483 61.300 0.082 0.000 1.482 169 I CB 0.209 38.276 38.000 0.112 0.000 1.100 169 I HN 0.302 nan 8.210 nan 0.000 0.445 170 S N -1.135 114.593 115.700 0.047 0.000 2.470 170 S HA 0.025 4.494 4.470 -0.001 0.000 0.225 170 S C 1.433 176.063 174.600 0.050 0.000 1.006 170 S CA 0.608 58.832 58.200 0.040 0.000 0.934 170 S CB 0.161 63.388 63.200 0.045 0.000 0.778 170 S HN 0.243 nan 8.310 nan 0.000 0.517 171 V N 1.533 121.485 119.914 0.063 0.000 3.097 171 V HA 0.157 4.276 4.120 -0.001 0.000 0.223 171 V C 2.092 178.237 176.094 0.085 0.000 1.199 171 V CA 0.675 63.037 62.300 0.102 0.000 1.260 171 V CB -0.717 31.187 31.823 0.135 0.000 1.155 171 V HN 0.314 nan 8.190 nan 0.000 0.509 172 N N 0.804 119.535 118.700 0.052 0.000 2.135 172 N HA -0.057 4.682 4.740 -0.001 0.000 0.186 172 N C -0.774 174.642 175.510 -0.156 0.000 1.027 172 N CA 1.665 54.736 53.050 0.035 0.000 0.849 172 N CB -1.563 37.025 38.487 0.168 0.000 1.002 172 N HN 0.353 nan 8.380 nan 0.000 0.425 173 P HA -0.047 nan 4.420 nan 0.000 0.218 173 P C 1.641 178.891 177.300 -0.083 0.000 1.149 173 P CA 0.800 63.640 63.100 -0.432 0.000 0.817 173 P CB 0.092 31.510 31.700 -0.470 0.000 0.785 174 L N -1.283 119.923 121.223 -0.028 0.000 2.005 174 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 174 L C 2.315 179.261 176.870 0.126 0.000 1.072 174 L CA 1.972 56.849 54.840 0.062 0.000 0.744 174 L CB -1.740 40.354 42.059 0.059 0.000 0.895 174 L HN 0.026 nan 8.230 nan 0.000 0.433 175 T N 0.328 114.947 114.554 0.109 0.000 2.620 175 T HA -0.297 4.052 4.350 -0.001 0.000 0.267 175 T C 1.909 176.468 174.700 -0.234 0.000 1.044 175 T CA 1.855 63.956 62.100 0.002 0.000 1.161 175 T CB -0.318 68.564 68.868 0.023 0.000 0.862 175 T HN 0.488 nan 8.240 nan 0.000 0.438 176 A N 0.006 122.751 122.820 -0.126 0.000 1.873 176 A HA -0.045 4.274 4.320 -0.001 0.000 0.215 176 A C 2.112 179.656 177.584 -0.066 0.000 1.186 176 A CA 1.551 53.508 52.037 -0.134 0.000 0.616 176 A CB -1.059 17.954 19.000 0.021 0.000 0.823 176 A HN 0.600 nan 8.150 nan 0.000 0.442 177 Y N 0.315 120.587 120.300 -0.047 0.000 2.181 177 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 177 Y C 2.009 177.924 175.900 0.025 0.000 1.146 177 Y CA 1.965 60.075 58.100 0.017 0.000 1.164 177 Y CB -0.185 38.292 38.460 0.028 0.000 0.982 177 Y HN 0.222 nan 8.280 nan 0.000 0.515 178 L N -0.865 120.464 121.223 0.177 0.000 2.072 178 L HA -0.244 4.095 4.340 -0.001 0.000 0.205 178 L C 2.535 179.525 176.870 0.200 0.000 1.079 178 L CA 1.341 56.322 54.840 0.235 0.000 0.752 178 L CB -0.452 41.841 42.059 0.390 0.000 0.906 178 L HN 0.298 nan 8.230 nan 0.000 0.436 179 M N -0.613 118.909 119.600 -0.130 0.000 2.108 179 M HA -0.255 4.225 4.480 -0.001 0.000 0.261 179 M C 2.194 178.443 176.300 -0.084 0.000 1.066 179 M CA 1.810 56.970 55.300 -0.234 0.000 1.107 179 M CB -0.326 31.903 32.600 -0.617 0.000 1.356 179 M HN 0.267 nan 8.290 nan 0.000 0.406 180 L N -0.743 120.374 121.223 -0.177 0.000 2.313 180 L HA -0.104 4.235 4.340 -0.001 0.000 0.214 180 L C 2.227 179.071 176.870 -0.043 0.000 1.119 180 L CA 1.295 56.023 54.840 -0.185 0.000 0.809 180 L CB -0.516 41.414 42.059 -0.215 0.000 0.933 180 L HN 0.485 nan 8.230 nan 0.000 0.449 181 T N -7.248 107.286 114.554 -0.034 0.000 2.989 181 T HA -0.033 4.316 4.350 -0.001 0.000 0.250 181 T C 1.596 176.340 174.700 0.074 0.000 0.981 181 T CA -0.127 61.965 62.100 -0.014 0.000 0.980 181 T CB -0.171 68.555 68.868 -0.237 0.000 1.133 181 T HN 0.078 nan 8.240 nan 0.000 0.489 182 H N 0.082 119.136 119.070 -0.028 0.000 2.548 182 H HA 0.326 4.881 4.556 -0.001 0.000 0.268 182 H C 0.733 175.794 175.328 -0.444 0.000 0.975 182 H CA 0.363 56.282 56.048 -0.214 0.000 1.195 182 H CB -0.077 29.514 29.762 -0.285 0.000 1.397 182 H HN 0.524 nan 8.280 nan 0.000 0.572 183 Y N -2.082 118.198 120.300 -0.033 0.000 2.576 183 Y HA 0.275 4.824 4.550 -0.001 0.000 0.282 183 Y C 0.440 176.298 175.900 -0.070 0.000 1.139 183 Y CA 0.483 58.532 58.100 -0.086 0.000 1.265 183 Y CB 0.613 39.059 38.460 -0.024 0.000 1.376 183 Y HN -0.018 nan 8.280 nan 0.000 0.511 184 V N 0.767 120.743 119.914 0.103 0.000 2.823 184 V HA 0.451 4.570 4.120 -0.001 0.000 0.312 184 V C -1.221 174.859 176.094 -0.022 0.000 1.072 184 V CA -1.231 61.083 62.300 0.023 0.000 0.937 184 V CB 2.078 33.911 31.823 0.018 0.000 1.013 184 V HN 0.123 nan 8.190 nan 0.000 0.430 185 K N 5.699 126.084 120.400 -0.026 0.000 2.263 185 K HA 0.499 4.818 4.320 -0.001 0.000 0.282 185 K C -0.842 175.704 176.600 -0.090 0.000 1.089 185 K CA -0.365 55.904 56.287 -0.031 0.000 0.907 185 K CB 0.504 33.010 32.500 0.010 0.000 1.148 185 K HN 0.679 nan 8.250 nan 0.000 0.470 186 L N 4.358 125.429 121.223 -0.254 0.000 2.313 186 L HA 0.156 4.495 4.340 -0.001 0.000 0.282 186 L C 0.179 176.983 176.870 -0.110 0.000 1.092 186 L CA -0.436 54.186 54.840 -0.365 0.000 0.831 186 L CB 1.164 42.575 42.059 -1.081 0.000 1.159 186 L HN 0.682 nan 8.230 nan 0.000 0.442 187 T N 5.246 119.796 114.554 -0.006 0.000 2.793 187 T HA 0.100 4.450 4.350 -0.001 0.000 0.289 187 T C -2.185 172.599 174.700 0.139 0.000 0.956 187 T CA -0.706 61.440 62.100 0.076 0.000 1.177 187 T CB 0.239 69.145 68.868 0.063 0.000 0.897 187 T HN 0.345 nan 8.240 nan 0.000 0.533 188 P HA 0.165 nan 4.420 nan 0.000 0.265 188 P C 1.067 178.431 177.300 0.106 0.000 1.193 188 P CA 0.635 63.856 63.100 0.201 0.000 0.765 188 P CB 0.294 32.079 31.700 0.142 0.000 0.823 189 G N 2.045 110.890 108.800 0.075 0.000 2.175 189 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.265 189 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.265 189 G C 0.798 175.710 174.900 0.021 0.000 0.979 189 G CA 0.755 45.867 45.100 0.021 0.000 0.663 189 G HN 0.574 nan 8.290 nan 0.000 0.533 190 K N -1.235 119.189 120.400 0.039 0.000 2.606 190 K HA 0.128 4.447 4.320 -0.001 0.000 0.199 190 K C -0.085 176.574 176.600 0.098 0.000 1.403 190 K CA -0.074 56.258 56.287 0.076 0.000 1.011 190 K CB 0.543 33.098 32.500 0.091 0.000 1.623 190 K HN 0.210 nan 8.250 nan 0.000 0.512 191 D N -0.424 120.014 120.400 0.063 0.000 2.294 191 D HA 0.233 4.873 4.640 -0.001 0.000 0.250 191 D C -0.869 175.453 176.300 0.037 0.000 1.058 191 D CA -0.021 54.054 54.000 0.125 0.000 0.950 191 D CB 0.841 41.660 40.800 0.033 0.000 1.158 191 D HN -0.063 nan 8.370 nan 0.000 0.453 192 W N 0.889 122.207 121.300 0.030 0.000 2.761 192 W HA 0.437 5.096 4.660 -0.002 0.000 0.340 192 W C -0.342 176.239 176.519 0.104 0.000 1.072 192 W CA -0.991 56.380 57.345 0.044 0.000 1.215 192 W CB 0.833 30.313 29.460 0.034 0.000 1.420 192 W HN 0.188 nan 8.180 nan 0.000 0.519 193 F N 1.942 122.027 119.950 0.226 0.000 2.556 193 F HA 0.872 5.398 4.527 -0.001 0.000 0.327 193 F C -1.146 174.796 175.800 0.236 0.000 1.059 193 F CA -1.761 56.342 58.000 0.173 0.000 0.953 193 F CB 1.270 40.318 39.000 0.079 0.000 1.227 193 F HN 0.272 nan 8.300 nan 0.000 0.478 194 I N 2.371 123.120 120.570 0.299 0.000 2.608 194 I HA 0.442 4.611 4.170 -0.001 0.000 0.295 194 I C -1.679 174.610 176.117 0.287 0.000 1.049 194 I CA -0.630 60.784 61.300 0.191 0.000 1.063 194 I CB 2.065 40.167 38.000 0.170 0.000 1.248 194 I HN 0.973 nan 8.210 nan 0.000 0.424 195 Q N 4.537 124.478 119.800 0.235 0.000 2.345 195 Q HA 0.472 4.811 4.340 -0.001 0.000 0.275 195 Q C -1.778 174.336 176.000 0.190 0.000 1.063 195 Q CA -1.010 54.952 55.803 0.266 0.000 0.819 195 Q CB 1.911 30.867 28.738 0.363 0.000 1.356 195 Q HN 0.704 nan 8.270 nan 0.000 0.418 196 N N 0.391 119.195 118.700 0.174 0.000 2.566 196 N HA 0.466 5.205 4.740 -0.001 0.000 0.299 196 N C 0.510 176.099 175.510 0.132 0.000 1.277 196 N CA 0.033 53.158 53.050 0.124 0.000 0.965 196 N CB -0.089 38.450 38.487 0.087 0.000 1.142 196 N HN 1.024 nan 8.380 nan 0.000 0.596 197 G N -1.958 106.895 108.800 0.089 0.000 2.395 197 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.300 197 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.300 197 G C 0.930 175.900 174.900 0.117 0.000 0.998 197 G CA 0.670 45.822 45.100 0.087 0.000 1.046 197 G HN 1.004 nan 8.290 nan 0.000 0.513 198 G N -0.303 108.558 108.800 0.101 0.000 2.462 198 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.220 198 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.220 198 G C 1.748 176.699 174.900 0.084 0.000 1.121 198 G CA 1.913 47.074 45.100 0.102 0.000 0.758 198 G HN 1.406 nan 8.290 nan 0.000 0.559 199 T N -0.935 113.660 114.554 0.069 0.000 3.081 199 T HA 0.212 4.561 4.350 -0.001 0.000 0.250 199 T C 1.554 176.294 174.700 0.067 0.000 1.100 199 T CA 0.598 62.730 62.100 0.053 0.000 1.038 199 T CB -0.217 68.674 68.868 0.038 0.000 0.962 199 T HN 0.385 nan 8.240 nan 0.000 0.516 200 S N 0.993 116.751 115.700 0.097 0.000 2.560 200 S HA 0.425 4.894 4.470 -0.001 0.000 0.276 200 S C 1.814 176.495 174.600 0.134 0.000 1.350 200 S CA -0.184 58.091 58.200 0.125 0.000 1.024 200 S CB 0.508 63.812 63.200 0.173 0.000 0.864 200 S HN 0.527 nan 8.310 nan 0.000 0.536 201 A N 2.226 125.140 122.820 0.158 0.000 1.883 201 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 201 A C 2.305 180.047 177.584 0.263 0.000 1.186 201 A CA 1.770 53.914 52.037 0.178 0.000 0.624 201 A CB -1.450 17.689 19.000 0.231 0.000 0.822 201 A HN 0.918 nan 8.150 nan 0.000 0.444 202 V N 0.119 120.219 119.914 0.310 0.000 2.287 202 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 202 V C 2.848 179.088 176.094 0.243 0.000 1.053 202 V CA 2.037 64.515 62.300 0.296 0.000 1.027 202 V CB -1.675 30.296 31.823 0.246 0.000 0.646 202 V HN 0.634 nan 8.190 nan 0.000 0.447 203 G N -0.083 108.860 108.800 0.238 0.000 2.476 203 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.218 203 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.218 203 G C 1.655 176.647 174.900 0.154 0.000 1.164 203 G CA 1.246 46.470 45.100 0.208 0.000 0.768 203 G HN 0.505 nan 8.290 nan 0.000 0.560 204 K N -0.737 119.712 120.400 0.082 0.000 2.097 204 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 204 K C 2.241 178.802 176.600 -0.065 0.000 1.049 204 K CA 1.121 57.390 56.287 -0.030 0.000 0.933 204 K CB -0.289 32.134 32.500 -0.128 0.000 0.717 204 K HN 0.490 nan 8.250 nan 0.000 0.442 205 Y N 0.516 120.866 120.300 0.084 0.000 2.242 205 Y HA -0.186 4.363 4.550 -0.001 0.000 0.291 205 Y C 2.468 178.407 175.900 0.065 0.000 1.137 205 Y CA 0.853 58.994 58.100 0.069 0.000 1.181 205 Y CB -0.132 38.376 38.460 0.080 0.000 0.989 205 Y HN 0.090 nan 8.280 nan 0.000 0.527 206 A N -0.578 122.382 122.820 0.234 0.000 1.933 206 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 206 A C 2.336 180.105 177.584 0.308 0.000 1.175 206 A CA 1.973 54.122 52.037 0.185 0.000 0.628 206 A CB -0.898 18.192 19.000 0.151 0.000 0.814 206 A HN 0.390 nan 8.150 nan 0.000 0.444 207 S N -0.159 115.691 115.700 0.251 0.000 2.356 207 S HA -0.213 4.256 4.470 -0.001 0.000 0.223 207 S C 2.130 176.778 174.600 0.080 0.000 1.032 207 S CA 1.537 59.841 58.200 0.173 0.000 1.005 207 S CB -0.371 62.872 63.200 0.072 0.000 0.867 207 S HN 0.699 nan 8.310 nan 0.000 0.449 208 Q N 0.437 120.258 119.800 0.035 0.000 2.020 208 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 208 Q C 2.263 178.194 176.000 -0.115 0.000 0.982 208 Q CA 1.379 57.152 55.803 -0.049 0.000 0.838 208 Q CB -0.441 28.277 28.738 -0.033 0.000 0.899 208 Q HN 0.513 nan 8.270 nan 0.000 0.423 209 I N 0.538 121.087 120.570 -0.036 0.000 2.286 209 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 209 I C 2.387 178.417 176.117 -0.145 0.000 1.115 209 I CA 1.150 62.393 61.300 -0.095 0.000 1.392 209 I CB -0.676 37.389 38.000 0.109 0.000 1.065 209 I HN 0.275 nan 8.210 nan 0.000 0.418 210 G N 0.754 109.577 108.800 0.039 0.000 2.476 210 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.218 210 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.218 210 G C 1.715 176.570 174.900 -0.075 0.000 1.164 210 G CA 1.028 46.226 45.100 0.163 0.000 0.768 210 G HN 0.320 nan 8.290 nan 0.000 0.560 211 K N -0.097 120.239 120.400 -0.108 0.000 2.026 211 K HA 0.055 4.374 4.320 -0.001 0.000 0.208 211 K C 2.603 179.052 176.600 -0.252 0.000 1.048 211 K CA 0.840 57.027 56.287 -0.168 0.000 0.929 211 K CB -0.275 32.133 32.500 -0.154 0.000 0.713 211 K HN 0.339 nan 8.250 nan 0.000 0.439 212 L N 0.890 121.893 121.223 -0.365 0.000 2.042 212 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 212 L C 2.158 178.822 176.870 -0.343 0.000 1.076 212 L CA 1.101 55.651 54.840 -0.483 0.000 0.749 212 L CB -0.254 41.199 42.059 -1.010 0.000 0.893 212 L HN 0.232 nan 8.230 nan 0.000 0.432 213 L N -0.848 120.114 121.223 -0.435 0.000 2.599 213 L HA 0.026 4.365 4.340 -0.001 0.000 0.230 213 L C 0.453 177.008 176.870 -0.525 0.000 1.141 213 L CA -0.055 54.434 54.840 -0.586 0.000 0.877 213 L CB -0.343 40.952 42.059 -1.272 0.000 1.009 213 L HN 0.384 nan 8.230 nan 0.000 0.447 214 N N 0.214 118.717 118.700 -0.328 0.000 2.758 214 N HA -0.223 4.516 4.740 -0.001 0.000 0.248 214 N C -0.624 174.903 175.510 0.028 0.000 1.076 214 N CA 0.524 53.488 53.050 -0.143 0.000 0.696 214 N CB -1.421 37.021 38.487 -0.076 0.000 0.979 214 N HN 0.227 nan 8.380 nan 0.000 0.550 215 F N 0.285 120.202 119.950 -0.055 0.000 2.410 215 F HA 0.341 4.867 4.527 -0.001 0.000 0.349 215 F C 1.173 176.847 175.800 -0.209 0.000 1.117 215 F CA -1.339 56.632 58.000 -0.049 0.000 1.104 215 F CB 0.735 39.824 39.000 0.150 0.000 1.122 215 F HN -0.057 nan 8.300 nan 0.000 0.483 216 N N 2.035 120.544 118.700 -0.318 0.000 2.508 216 N HA 0.185 4.924 4.740 -0.001 0.000 0.264 216 N C -0.474 174.618 175.510 -0.696 0.000 1.216 216 N CA 0.066 52.570 53.050 -0.910 0.000 0.943 216 N CB 1.592 38.783 38.487 -2.161 0.000 1.113 216 N HN 0.664 nan 8.380 nan 0.000 0.447 217 S N 0.227 115.561 115.700 -0.610 0.000 2.556 217 S HA 0.672 5.141 4.470 -0.001 0.000 0.271 217 S C -0.794 173.752 174.600 -0.089 0.000 1.135 217 S CA -0.918 56.953 58.200 -0.549 0.000 0.858 217 S CB 1.111 63.680 63.200 -1.052 0.000 1.114 217 S HN 0.375 nan 8.310 nan 0.000 0.468 218 I N 1.979 122.531 120.570 -0.031 0.000 2.418 218 I HA 0.412 4.581 4.170 -0.001 0.000 0.287 218 I C -0.318 175.824 176.117 0.042 0.000 1.008 218 I CA -0.377 60.989 61.300 0.110 0.000 1.104 218 I CB 2.156 40.304 38.000 0.246 0.000 1.264 218 I HN 0.619 nan 8.210 nan 0.000 0.438 219 S N 4.993 120.723 115.700 0.051 0.000 2.462 219 S HA 0.539 5.008 4.470 -0.001 0.000 0.294 219 S C -0.243 174.410 174.600 0.087 0.000 1.144 219 S CA -0.597 57.647 58.200 0.073 0.000 1.088 219 S CB 1.619 64.853 63.200 0.058 0.000 1.009 219 S HN 0.283 nan 8.310 nan 0.000 0.484 220 V N 5.560 125.530 119.914 0.093 0.000 2.394 220 V HA 0.592 4.712 4.120 -0.001 0.000 0.282 220 V C 0.080 176.209 176.094 0.060 0.000 1.031 220 V CA -0.631 61.713 62.300 0.074 0.000 0.881 220 V CB 0.657 32.525 31.823 0.074 0.000 0.982 220 V HN 0.826 nan 8.190 nan 0.000 0.451 221 I N 1.435 122.028 120.570 0.039 0.000 2.934 221 I HA 0.707 4.877 4.170 -0.001 0.000 0.306 221 I C -0.179 175.947 176.117 0.015 0.000 1.110 221 I CA -1.236 60.083 61.300 0.031 0.000 1.019 221 I CB 2.129 40.146 38.000 0.028 0.000 1.227 221 I HN 0.386 nan 8.210 nan 0.000 0.434 222 R N 1.726 122.234 120.500 0.013 0.000 2.641 222 R HA 0.184 4.524 4.340 -0.001 0.000 0.269 222 R C -0.541 175.758 176.300 -0.002 0.000 1.074 222 R CA -0.550 55.553 56.100 0.004 0.000 1.133 222 R CB 0.388 30.692 30.300 0.007 0.000 1.029 222 R HN 0.612 nan 8.270 nan 0.000 0.488 223 D N 1.218 121.613 120.400 -0.009 0.000 2.362 223 D HA 0.087 4.726 4.640 -0.001 0.000 0.242 223 D C -0.177 176.120 176.300 -0.006 0.000 1.132 223 D CA 0.220 54.213 54.000 -0.012 0.000 0.907 223 D CB 0.719 41.508 40.800 -0.019 0.000 1.195 223 D HN 0.443 nan 8.370 nan 0.000 0.429 224 R N 1.106 121.602 120.500 -0.006 0.000 2.728 224 R HA 0.308 4.647 4.340 -0.001 0.000 0.274 224 R C -2.484 173.814 176.300 -0.004 0.000 1.030 224 R CA -1.222 54.876 56.100 -0.004 0.000 0.876 224 R CB -0.151 30.148 30.300 -0.001 0.000 1.259 224 R HN 0.100 nan 8.270 nan 0.000 0.468 225 P HA -0.117 nan 4.420 nan 0.000 0.216 225 P C 0.271 177.569 177.300 -0.003 0.000 1.150 225 P CA 1.280 64.378 63.100 -0.003 0.000 0.837 225 P CB 0.035 31.733 31.700 -0.003 0.000 0.786 226 N N 0.098 118.796 118.700 -0.002 0.000 2.466 226 N HA 0.009 4.748 4.740 -0.001 0.000 0.251 226 N C 1.117 176.626 175.510 -0.001 0.000 1.164 226 N CA -0.177 52.872 53.050 -0.002 0.000 0.888 226 N CB -0.643 37.843 38.487 -0.001 0.000 1.177 226 N HN 0.040 nan 8.380 nan 0.000 0.498 227 L N 0.929 122.151 121.223 -0.002 0.000 2.013 227 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 227 L C 1.149 178.019 176.870 -0.001 0.000 1.073 227 L CA 2.032 56.870 54.840 -0.002 0.000 0.753 227 L CB -0.556 41.500 42.059 -0.005 0.000 0.890 227 L HN 0.046 nan 8.230 nan 0.000 0.432 228 D N -0.617 119.782 120.400 -0.001 0.000 2.149 228 D HA -0.243 4.396 4.640 -0.001 0.000 0.198 228 D C 2.082 178.381 176.300 -0.002 0.000 0.990 228 D CA 1.549 55.549 54.000 -0.000 0.000 0.839 228 D CB -0.082 40.718 40.800 0.000 0.000 0.948 228 D HN 0.697 nan 8.370 nan 0.000 0.460 229 E N 0.537 120.735 120.200 -0.002 0.000 2.072 229 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 229 E C 1.925 178.523 176.600 -0.004 0.000 0.982 229 E CA 0.775 57.172 56.400 -0.004 0.000 0.803 229 E CB 0.095 29.793 29.700 -0.003 0.000 0.755 229 E HN 0.036 nan 8.360 nan 0.000 0.453 230 V N 1.030 120.943 119.914 -0.002 0.000 2.358 230 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 230 V C 2.532 178.625 176.094 -0.001 0.000 1.047 230 V CA 1.370 63.669 62.300 -0.000 0.000 1.035 230 V CB -0.244 31.581 31.823 0.004 0.000 0.658 230 V HN 0.208 nan 8.190 nan 0.000 0.452 231 V N 0.501 120.414 119.914 -0.000 0.000 2.287 231 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 231 V C 2.757 178.846 176.094 -0.009 0.000 1.053 231 V CA 2.248 64.547 62.300 -0.002 0.000 1.027 231 V CB -1.197 30.627 31.823 0.001 0.000 0.646 231 V HN 0.568 nan 8.190 nan 0.000 0.447 232 A N 0.658 123.473 122.820 -0.009 0.000 1.908 232 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 232 A C 2.566 180.139 177.584 -0.018 0.000 1.181 232 A CA 2.568 54.596 52.037 -0.014 0.000 0.627 232 A CB -0.871 18.122 19.000 -0.012 0.000 0.818 232 A HN 0.717 nan 8.150 nan 0.000 0.445 233 S N 0.025 115.716 115.700 -0.015 0.000 2.382 233 S HA -0.093 4.376 4.470 -0.001 0.000 0.228 233 S C 1.874 176.461 174.600 -0.022 0.000 1.027 233 S CA 1.503 59.692 58.200 -0.018 0.000 0.991 233 S CB -0.713 62.478 63.200 -0.014 0.000 0.823 233 S HN 0.462 nan 8.310 nan 0.000 0.469 234 L N 0.603 121.816 121.223 -0.016 0.000 2.109 234 L HA 0.052 4.391 4.340 -0.001 0.000 0.207 234 L C 2.769 179.624 176.870 -0.027 0.000 1.086 234 L CA 1.240 56.071 54.840 -0.015 0.000 0.760 234 L CB -0.442 41.617 42.059 -0.001 0.000 0.910 234 L HN 0.282 nan 8.230 nan 0.000 0.437 235 K N -0.030 120.351 120.400 -0.032 0.000 2.148 235 K HA -0.198 4.121 4.320 -0.001 0.000 0.204 235 K C 2.015 178.586 176.600 -0.049 0.000 1.050 235 K CA 1.022 57.281 56.287 -0.046 0.000 0.942 235 K CB 0.019 32.492 32.500 -0.047 0.000 0.724 235 K HN 0.062 nan 8.250 nan 0.000 0.446 236 E N 1.177 121.352 120.200 -0.041 0.000 2.110 236 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 236 E C 1.573 178.143 176.600 -0.050 0.000 0.988 236 E CA 1.035 57.409 56.400 -0.043 0.000 0.804 236 E CB -0.066 29.614 29.700 -0.034 0.000 0.745 236 E HN 0.194 nan 8.360 nan 0.000 0.458 237 L N -1.645 119.549 121.223 -0.049 0.000 2.376 237 L HA 0.081 4.420 4.340 -0.001 0.000 0.219 237 L C 1.525 178.360 176.870 -0.058 0.000 1.133 237 L CA 0.816 55.623 54.840 -0.056 0.000 0.816 237 L CB -0.017 42.010 42.059 -0.055 0.000 0.933 237 L HN 0.457 nan 8.230 nan 0.000 0.449 238 G N -1.182 107.583 108.800 -0.058 0.000 2.227 238 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.168 238 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.168 238 G C 0.328 175.183 174.900 -0.074 0.000 1.006 238 G CA -0.287 44.770 45.100 -0.072 0.000 0.684 238 G HN 0.370 nan 8.290 nan 0.000 0.489 239 A N 0.990 123.775 122.820 -0.058 0.000 2.545 239 A HA 0.542 4.861 4.320 -0.001 0.000 0.253 239 A C 1.627 179.143 177.584 -0.112 0.000 1.074 239 A CA 1.626 53.616 52.037 -0.078 0.000 0.760 239 A CB 0.093 19.068 19.000 -0.042 0.000 1.005 239 A HN 0.718 nan 8.150 nan 0.000 0.506 240 T N 1.954 116.410 114.554 -0.162 0.000 2.777 240 T HA -0.037 4.312 4.350 -0.001 0.000 0.266 240 T C 0.731 175.325 174.700 -0.176 0.000 1.040 240 T CA 1.347 63.332 62.100 -0.193 0.000 1.141 240 T CB -0.060 68.619 68.868 -0.315 0.000 0.868 240 T HN 0.741 nan 8.240 nan 0.000 0.444 241 Q N 0.185 119.908 119.800 -0.129 0.000 2.359 241 Q HA 0.606 4.945 4.340 -0.001 0.000 0.274 241 Q C -1.471 174.511 176.000 -0.029 0.000 1.074 241 Q CA -0.472 55.219 55.803 -0.186 0.000 0.810 241 Q CB 3.083 31.514 28.738 -0.512 0.000 1.342 241 Q HN 0.083 nan 8.270 nan 0.000 0.427 242 V N 3.352 123.271 119.914 0.008 0.000 2.540 242 V HA 0.636 4.756 4.120 -0.001 0.000 0.302 242 V C -0.012 176.140 176.094 0.096 0.000 1.035 242 V CA -0.732 61.599 62.300 0.051 0.000 0.873 242 V CB 1.882 33.718 31.823 0.022 0.000 0.992 242 V HN 0.730 nan 8.190 nan 0.000 0.428 243 I N 1.123 121.752 120.570 0.099 0.000 2.892 243 I HA 0.852 5.021 4.170 -0.001 0.000 0.306 243 I C 0.291 176.406 176.117 -0.004 0.000 1.078 243 I CA -0.578 60.751 61.300 0.049 0.000 1.032 243 I CB 2.572 40.629 38.000 0.095 0.000 1.229 243 I HN 0.649 nan 8.210 nan 0.000 0.435 244 T N -0.795 113.718 114.554 -0.068 0.000 2.816 244 T HA 0.284 4.633 4.350 -0.001 0.000 0.282 244 T C 0.769 175.437 174.700 -0.053 0.000 0.993 244 T CA -0.430 61.636 62.100 -0.056 0.000 0.994 244 T CB 1.330 70.154 68.868 -0.075 0.000 1.025 244 T HN 0.690 nan 8.240 nan 0.000 0.529 245 E N 0.564 120.746 120.200 -0.030 0.000 2.204 245 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 245 E C 1.657 178.233 176.600 -0.039 0.000 0.989 245 E CA 0.940 57.328 56.400 -0.021 0.000 0.824 245 E CB -0.180 29.517 29.700 -0.006 0.000 0.756 245 E HN 0.648 nan 8.360 nan 0.000 0.477 246 D N 0.814 121.180 120.400 -0.058 0.000 2.117 246 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 246 D C 1.952 178.187 176.300 -0.108 0.000 0.987 246 D CA 0.907 54.866 54.000 -0.069 0.000 0.829 246 D CB -0.091 40.667 40.800 -0.070 0.000 0.961 246 D HN 0.282 nan 8.370 nan 0.000 0.460 247 Q N 0.227 119.915 119.800 -0.187 0.000 2.119 247 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 247 Q C 1.928 177.845 176.000 -0.138 0.000 0.972 247 Q CA 0.807 56.408 55.803 -0.338 0.000 0.847 247 Q CB -0.043 28.295 28.738 -0.667 0.000 0.903 247 Q HN 0.110 nan 8.270 nan 0.000 0.433 248 N N 0.963 119.624 118.700 -0.064 0.000 2.223 248 N HA -0.152 4.587 4.740 -0.001 0.000 0.185 248 N C 0.796 176.308 175.510 0.003 0.000 1.016 248 N CA 1.406 54.459 53.050 0.005 0.000 0.863 248 N CB -0.130 38.365 38.487 0.013 0.000 0.983 248 N HN 0.262 nan 8.380 nan 0.000 0.429 249 N N -1.170 117.521 118.700 -0.015 0.000 2.494 249 N HA -0.041 4.699 4.740 -0.001 0.000 0.182 249 N C -0.321 175.187 175.510 -0.004 0.000 1.076 249 N CA -0.012 53.031 53.050 -0.011 0.000 0.908 249 N CB 0.083 38.560 38.487 -0.016 0.000 0.967 249 N HN 0.011 nan 8.380 nan 0.000 0.449 250 S N 0.853 116.557 115.700 0.007 0.000 2.430 250 S HA 0.135 4.605 4.470 -0.001 0.000 0.289 250 S C 1.037 175.661 174.600 0.041 0.000 1.143 250 S CA -0.694 57.522 58.200 0.026 0.000 1.067 250 S CB 1.126 64.350 63.200 0.039 0.000 0.964 250 S HN 0.142 nan 8.310 nan 0.000 0.485 251 K N 3.686 124.094 120.400 0.013 0.000 2.103 251 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 251 K C 1.456 178.054 176.600 -0.004 0.000 1.048 251 K CA 1.414 57.698 56.287 -0.005 0.000 0.930 251 K CB -0.052 32.439 32.500 -0.015 0.000 0.716 251 K HN 0.623 nan 8.250 nan 0.000 0.444 252 E N -0.066 120.145 120.200 0.018 0.000 2.118 252 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 252 E C 1.696 178.311 176.600 0.025 0.000 0.992 252 E CA 1.071 57.481 56.400 0.017 0.000 0.804 252 E CB -0.196 29.526 29.700 0.036 0.000 0.741 252 E HN 0.367 nan 8.360 nan 0.000 0.458 253 F N 0.892 120.780 119.950 -0.103 0.000 2.615 253 F HA 0.123 4.649 4.527 -0.001 0.000 0.297 253 F C 2.039 177.716 175.800 -0.205 0.000 1.124 253 F CA 0.812 58.726 58.000 -0.144 0.000 1.451 253 F CB -0.122 38.808 39.000 -0.116 0.000 1.103 253 F HN -0.030 nan 8.300 nan 0.000 0.569 254 G N 1.427 110.151 108.800 -0.127 0.000 2.529 254 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.219 254 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.219 254 G C -0.600 174.084 174.900 -0.360 0.000 1.177 254 G CA 1.011 45.984 45.100 -0.212 0.000 0.773 254 G HN 0.281 nan 8.290 nan 0.000 0.573 255 P HA -0.018 nan 4.420 nan 0.000 0.219 255 P C 1.959 178.962 177.300 -0.495 0.000 1.146 255 P CA 1.446 64.346 63.100 -0.335 0.000 0.808 255 P CB -0.145 31.412 31.700 -0.238 0.000 0.779 256 T N -0.761 113.357 114.554 -0.726 0.000 2.788 256 T HA -0.082 4.267 4.350 -0.001 0.000 0.268 256 T C 1.696 175.541 174.700 -1.425 0.000 1.044 256 T CA 1.024 62.518 62.100 -1.010 0.000 1.139 256 T CB -0.749 67.321 68.868 -1.330 0.000 0.867 256 T HN 0.088 nan 8.240 nan 0.000 0.454 257 I N 0.530 120.278 120.570 -1.370 0.000 2.252 257 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 257 I C 2.512 178.208 176.117 -0.701 0.000 1.102 257 I CA 1.193 61.764 61.300 -1.216 0.000 1.385 257 I CB -0.246 37.339 38.000 -0.692 0.000 1.064 257 I HN 0.155 nan 8.210 nan 0.000 0.414 258 K N 0.710 120.800 120.400 -0.517 0.000 2.103 258 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 258 K C 1.969 178.399 176.600 -0.285 0.000 1.048 258 K CA 1.540 57.624 56.287 -0.338 0.000 0.930 258 K CB -0.146 32.201 32.500 -0.256 0.000 0.716 258 K HN 0.397 nan 8.250 nan 0.000 0.444 259 E N -0.335 119.664 120.200 -0.334 0.000 2.077 259 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 259 E C 1.878 178.453 176.600 -0.042 0.000 0.989 259 E CA 0.953 57.240 56.400 -0.187 0.000 0.800 259 E CB -0.052 29.522 29.700 -0.210 0.000 0.746 259 E HN 0.375 nan 8.360 nan 0.000 0.452 260 W N 0.731 121.904 121.300 -0.212 0.000 2.335 260 W HA -0.145 4.514 4.660 -0.002 0.000 0.311 260 W C 2.087 178.490 176.519 -0.193 0.000 1.213 260 W CA 0.676 57.909 57.345 -0.186 0.000 1.274 260 W CB -1.017 28.220 29.460 -0.371 0.000 1.148 260 W HN 0.115 nan 8.180 nan 0.000 0.498 261 I N 0.060 120.500 120.570 -0.217 0.000 2.286 261 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 261 I C 2.499 178.629 176.117 0.023 0.000 1.104 261 I CA 1.145 62.259 61.300 -0.310 0.000 1.397 261 I CB -0.511 37.190 38.000 -0.498 0.000 1.072 261 I HN -0.210 nan 8.210 nan 0.000 0.417 262 K N 0.400 120.794 120.400 -0.010 0.000 2.097 262 K HA -0.230 4.090 4.320 -0.001 0.000 0.206 262 K C 2.105 178.754 176.600 0.082 0.000 1.049 262 K CA 1.338 57.642 56.287 0.029 0.000 0.933 262 K CB -0.310 32.184 32.500 -0.010 0.000 0.717 262 K HN 0.221 nan 8.250 nan 0.000 0.442 263 Q N 1.167 121.034 119.800 0.112 0.000 2.124 263 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 263 Q C 1.694 177.789 176.000 0.158 0.000 0.977 263 Q CA 2.051 57.932 55.803 0.130 0.000 0.850 263 Q CB -0.251 28.580 28.738 0.156 0.000 0.901 263 Q HN 0.286 nan 8.270 nan 0.000 0.429 264 S N -1.561 114.285 115.700 0.243 0.000 2.607 264 S HA 0.151 4.621 4.470 -0.001 0.000 0.224 264 S C 1.355 176.066 174.600 0.184 0.000 0.969 264 S CA 0.493 58.841 58.200 0.246 0.000 0.927 264 S CB -0.404 63.056 63.200 0.433 0.000 0.772 264 S HN 0.679 nan 8.310 nan 0.000 0.533 265 G N -0.017 108.874 108.800 0.152 0.000 2.179 265 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.257 265 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.257 265 G C 0.402 175.377 174.900 0.126 0.000 1.010 265 G CA 0.202 45.369 45.100 0.111 0.000 0.736 265 G HN 1.148 nan 8.290 nan 0.000 0.513 266 G N -1.461 107.450 108.800 0.184 0.000 3.217 266 G HA2 0.775 4.734 3.960 -0.001 0.000 0.213 266 G HA3 0.775 4.734 3.960 -0.001 0.000 0.213 266 G C -0.746 174.265 174.900 0.185 0.000 1.294 266 G CA -0.280 44.944 45.100 0.206 0.000 0.987 266 G HN 0.411 nan 8.290 nan 0.000 0.584 267 E N -1.357 118.974 120.200 0.217 0.000 2.366 267 E HA 0.505 4.854 4.350 -0.001 0.000 0.278 267 E C -1.060 175.657 176.600 0.194 0.000 0.923 267 E CA -0.984 55.499 56.400 0.139 0.000 0.761 267 E CB 2.480 32.234 29.700 0.091 0.000 1.231 267 E HN 0.621 nan 8.360 nan 0.000 0.443 268 A N 2.171 125.061 122.820 0.116 0.000 2.343 268 A HA 0.214 4.533 4.320 -0.001 0.000 0.305 268 A C 0.386 178.051 177.584 0.136 0.000 1.308 268 A CA -0.074 52.060 52.037 0.162 0.000 0.949 268 A CB 0.005 19.054 19.000 0.081 0.000 1.148 268 A HN 0.547 nan 8.150 nan 0.000 0.545 269 K N 1.126 121.611 120.400 0.141 0.000 2.354 269 K HA 0.249 4.568 4.320 -0.001 0.000 0.194 269 K C -0.579 176.078 176.600 0.095 0.000 1.038 269 K CA 0.203 56.547 56.287 0.095 0.000 1.052 269 K CB 0.380 32.911 32.500 0.051 0.000 0.861 269 K HN 0.540 nan 8.250 nan 0.000 0.535 270 L N 0.082 121.389 121.223 0.139 0.000 2.493 270 L HA 0.526 4.865 4.340 -0.001 0.000 0.265 270 L C -2.039 174.953 176.870 0.203 0.000 0.954 270 L CA -0.644 54.274 54.840 0.130 0.000 0.844 270 L CB 1.993 44.100 42.059 0.080 0.000 1.302 270 L HN -0.047 nan 8.230 nan 0.000 0.405 271 A N 5.600 128.526 122.820 0.177 0.000 2.343 271 A HA 0.842 5.161 4.320 -0.001 0.000 0.316 271 A C -1.529 176.163 177.584 0.181 0.000 1.104 271 A CA -0.496 51.668 52.037 0.210 0.000 0.768 271 A CB 1.050 20.180 19.000 0.216 0.000 1.213 271 A HN 0.673 nan 8.150 nan 0.000 0.456 272 L N 2.545 123.903 121.223 0.225 0.000 2.298 272 L HA 0.432 4.772 4.340 -0.001 0.000 0.284 272 L C -0.238 176.804 176.870 0.288 0.000 1.013 272 L CA -0.699 54.286 54.840 0.242 0.000 0.824 272 L CB 1.442 43.630 42.059 0.214 0.000 1.221 272 L HN 0.754 nan 8.230 nan 0.000 0.418 273 N N 2.416 121.266 118.700 0.251 0.000 2.417 273 N HA 0.376 5.115 4.740 -0.001 0.000 0.274 273 N C 0.106 175.601 175.510 -0.025 0.000 0.987 273 N CA -0.734 52.396 53.050 0.133 0.000 0.912 273 N CB 1.415 39.967 38.487 0.110 0.000 1.177 273 N HN 0.700 nan 8.380 nan 0.000 0.490 274 C N 1.340 120.548 119.300 -0.154 0.000 3.386 274 C HA 0.488 4.947 4.460 -0.001 0.000 0.279 274 C C 0.956 175.850 174.990 -0.161 0.000 1.508 274 C CA -0.429 58.361 59.018 -0.380 0.000 1.801 274 C CB -1.212 26.084 27.740 -0.740 0.000 2.798 274 C HN 0.458 nan 8.230 nan 0.000 0.605 275 V N 1.312 121.189 119.914 -0.062 0.000 2.911 275 V HA 0.615 4.734 4.120 -0.001 0.000 0.237 275 V C 1.752 177.844 176.094 -0.003 0.000 1.156 275 V CA 1.723 64.011 62.300 -0.020 0.000 1.180 275 V CB -0.465 31.361 31.823 0.006 0.000 0.932 275 V HN 1.074 nan 8.190 nan 0.000 0.483 276 G N -0.431 108.374 108.800 0.008 0.000 2.725 276 G HA2 0.303 4.263 3.960 -0.001 0.000 0.220 276 G HA3 0.303 4.263 3.960 -0.001 0.000 0.220 276 G C 0.604 175.517 174.900 0.022 0.000 1.357 276 G CA -0.415 44.696 45.100 0.017 0.000 0.866 276 G HN 1.686 nan 8.290 nan 0.000 0.548 277 G N -0.580 108.233 108.800 0.022 0.000 2.614 277 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.303 277 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.303 277 G C 1.224 176.134 174.900 0.016 0.000 1.270 277 G CA 1.512 46.625 45.100 0.021 0.000 0.988 277 G HN 1.588 nan 8.290 nan 0.000 0.551 278 K N -0.043 120.365 120.400 0.014 0.000 2.113 278 K HA -0.069 4.250 4.320 -0.001 0.000 0.208 278 K C 2.978 179.582 176.600 0.006 0.000 1.047 278 K CA 1.741 58.032 56.287 0.006 0.000 0.928 278 K CB -0.396 32.107 32.500 0.006 0.000 0.716 278 K HN 0.374 nan 8.250 nan 0.000 0.446 279 S N 0.933 116.642 115.700 0.014 0.000 2.368 279 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 279 S C 2.115 176.731 174.600 0.026 0.000 1.030 279 S CA 1.943 60.156 58.200 0.021 0.000 0.999 279 S CB -0.267 62.948 63.200 0.026 0.000 0.844 279 S HN 0.465 nan 8.310 nan 0.000 0.459 280 S N 0.281 115.997 115.700 0.027 0.000 2.383 280 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 280 S C 1.934 176.538 174.600 0.006 0.000 1.026 280 S CA 1.647 59.868 58.200 0.036 0.000 0.981 280 S CB -1.439 61.790 63.200 0.047 0.000 0.818 280 S HN 0.591 nan 8.310 nan 0.000 0.472 281 T N 2.020 116.565 114.554 -0.014 0.000 2.684 281 T HA 0.003 4.352 4.350 -0.001 0.000 0.267 281 T C 2.041 176.704 174.700 -0.063 0.000 1.036 281 T CA 1.569 63.636 62.100 -0.055 0.000 1.148 281 T CB -1.264 67.580 68.868 -0.039 0.000 0.863 281 T HN 0.635 nan 8.240 nan 0.000 0.436 282 G N 1.982 110.766 108.800 -0.027 0.000 2.418 282 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 282 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 282 G C 1.632 176.526 174.900 -0.010 0.000 1.158 282 G CA 0.942 46.031 45.100 -0.018 0.000 0.771 282 G HN 0.687 nan 8.290 nan 0.000 0.545 283 I N -1.063 119.517 120.570 0.016 0.000 2.394 283 I HA 0.154 4.324 4.170 -0.001 0.000 0.251 283 I C 2.766 178.898 176.117 0.025 0.000 1.136 283 I CA 1.325 62.653 61.300 0.047 0.000 1.425 283 I CB -0.335 37.721 38.000 0.092 0.000 1.079 283 I HN 0.125 nan 8.210 nan 0.000 0.425 284 A N 1.855 124.654 122.820 -0.036 0.000 1.902 284 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 284 A C 2.477 179.925 177.584 -0.226 0.000 1.181 284 A CA 1.551 53.485 52.037 -0.172 0.000 0.623 284 A CB -0.708 18.009 19.000 -0.472 0.000 0.818 284 A HN 0.480 nan 8.150 nan 0.000 0.443 285 R N -0.540 119.854 120.500 -0.178 0.000 2.193 285 R HA -0.068 4.271 4.340 -0.001 0.000 0.229 285 R C 1.653 177.897 176.300 -0.093 0.000 1.110 285 R CA 1.405 57.416 56.100 -0.148 0.000 0.988 285 R CB -0.164 30.071 30.300 -0.108 0.000 0.871 285 R HN 0.476 nan 8.270 nan 0.000 0.458 286 K N 0.121 120.487 120.400 -0.056 0.000 2.418 286 K HA 0.102 4.422 4.320 -0.001 0.000 0.195 286 K C 0.344 176.928 176.600 -0.027 0.000 1.035 286 K CA 0.170 56.430 56.287 -0.045 0.000 1.003 286 K CB 0.234 32.724 32.500 -0.017 0.000 0.793 286 K HN 0.055 nan 8.250 nan 0.000 0.494 287 L N 1.940 123.168 121.223 0.009 0.000 2.439 287 L HA 0.045 4.384 4.340 -0.001 0.000 0.269 287 L C 0.285 177.173 176.870 0.029 0.000 1.179 287 L CA -0.443 54.430 54.840 0.054 0.000 0.828 287 L CB 0.359 42.502 42.059 0.140 0.000 1.106 287 L HN 0.116 nan 8.230 nan 0.000 0.467 288 N N 1.075 119.797 118.700 0.038 0.000 2.288 288 N HA 0.043 4.783 4.740 -0.001 0.000 0.237 288 N C -0.131 175.416 175.510 0.062 0.000 1.311 288 N CA -0.304 52.765 53.050 0.032 0.000 0.909 288 N CB 0.163 38.670 38.487 0.033 0.000 1.167 288 N HN 0.471 nan 8.380 nan 0.000 0.476 289 N N 1.952 120.686 118.700 0.055 0.000 2.345 289 N HA -0.050 4.689 4.740 -0.001 0.000 0.243 289 N C -0.164 175.394 175.510 0.080 0.000 1.246 289 N CA 0.545 53.639 53.050 0.074 0.000 0.863 289 N CB -0.169 38.355 38.487 0.061 0.000 1.096 289 N HN 0.474 nan 8.380 nan 0.000 0.446 290 N N -2.065 116.690 118.700 0.092 0.000 2.829 290 N HA -0.130 4.609 4.740 -0.001 0.000 0.250 290 N C 0.286 175.834 175.510 0.062 0.000 1.090 290 N CA 1.090 54.182 53.050 0.070 0.000 0.781 290 N CB -1.715 36.803 38.487 0.052 0.000 1.124 290 N HN 0.672 nan 8.380 nan 0.000 0.559 291 G N 0.199 109.065 108.800 0.109 0.000 2.527 291 G HA2 0.466 4.425 3.960 -0.001 0.000 0.248 291 G HA3 0.466 4.425 3.960 -0.001 0.000 0.248 291 G C -0.089 174.780 174.900 -0.052 0.000 1.231 291 G CA -0.324 44.840 45.100 0.107 0.000 0.838 291 G HN 0.196 nan 8.290 nan 0.000 0.570 292 L N 1.676 122.859 121.223 -0.067 0.000 2.341 292 L HA 0.693 5.032 4.340 -0.001 0.000 0.278 292 L C -0.135 176.670 176.870 -0.108 0.000 1.005 292 L CA -0.898 53.828 54.840 -0.191 0.000 0.818 292 L CB 1.919 43.924 42.059 -0.090 0.000 1.259 292 L HN 0.598 nan 8.230 nan 0.000 0.418 293 M N 5.681 125.162 119.600 -0.199 0.000 2.268 293 M HA 0.536 5.016 4.480 -0.001 0.000 0.344 293 M C -1.825 174.461 176.300 -0.024 0.000 1.106 293 M CA -0.457 54.854 55.300 0.020 0.000 1.010 293 M CB 1.088 33.816 32.600 0.213 0.000 1.649 293 M HN 0.596 nan 8.290 nan 0.000 0.443 294 L N 4.324 125.553 121.223 0.011 0.000 2.305 294 L HA 0.455 4.794 4.340 -0.001 0.000 0.284 294 L C -0.406 176.551 176.870 0.146 0.000 1.013 294 L CA -0.558 54.291 54.840 0.015 0.000 0.819 294 L CB 1.992 43.984 42.059 -0.111 0.000 1.227 294 L HN 0.687 nan 8.230 nan 0.000 0.417 295 T N 2.356 117.007 114.554 0.162 0.000 2.753 295 T HA 0.232 4.582 4.350 -0.001 0.000 0.297 295 T C 0.252 175.107 174.700 0.260 0.000 0.981 295 T CA -0.071 62.133 62.100 0.172 0.000 0.956 295 T CB 0.267 69.197 68.868 0.103 0.000 0.936 295 T HN 0.541 nan 8.240 nan 0.000 0.463 296 Y N 1.655 122.035 120.300 0.133 0.000 2.500 296 Y HA 0.698 5.247 4.550 -0.001 0.000 0.246 296 Y C 0.529 176.525 175.900 0.159 0.000 1.146 296 Y CA -0.630 57.593 58.100 0.206 0.000 1.230 296 Y CB 0.513 39.108 38.460 0.224 0.000 1.214 296 Y HN 0.661 nan 8.280 nan 0.000 0.526 297 G N -0.608 108.034 108.800 -0.264 0.000 2.606 297 G HA2 0.491 4.451 3.960 -0.001 0.000 0.300 297 G HA3 0.491 4.451 3.960 -0.001 0.000 0.300 297 G C -1.257 173.556 174.900 -0.145 0.000 1.360 297 G CA -0.647 44.328 45.100 -0.210 0.000 0.783 297 G HN 0.567 nan 8.290 nan 0.000 0.484 298 G N -0.127 108.620 108.800 -0.088 0.000 2.460 298 G HA2 0.465 4.424 3.960 -0.001 0.000 0.299 298 G HA3 0.465 4.424 3.960 -0.001 0.000 0.299 298 G C -0.326 174.568 174.900 -0.011 0.000 1.592 298 G CA -0.450 44.624 45.100 -0.042 0.000 1.008 298 G HN 0.627 nan 8.290 nan 0.000 0.513 299 M N 2.710 122.304 119.600 -0.009 0.000 2.435 299 M HA 0.352 4.832 4.480 -0.001 0.000 0.338 299 M C 0.831 177.159 176.300 0.047 0.000 1.628 299 M CA 0.429 55.738 55.300 0.015 0.000 1.215 299 M CB 0.208 32.814 32.600 0.009 0.000 1.905 299 M HN 0.745 nan 8.290 nan 0.000 0.457 300 S N 4.956 120.697 115.700 0.069 0.000 3.368 300 S HA -0.203 4.266 4.470 -0.001 0.000 0.470 300 S C 0.247 174.981 174.600 0.223 0.000 0.774 300 S CA 0.875 59.143 58.200 0.113 0.000 1.368 300 S CB -0.966 62.270 63.200 0.060 0.000 0.978 300 S HN 1.010 nan 8.310 nan 0.000 0.717 301 F N 0.126 120.072 119.950 -0.007 0.000 2.558 301 F HA -0.247 4.279 4.527 -0.001 0.000 0.554 301 F C 0.766 176.563 175.800 -0.006 0.000 0.517 301 F CA 2.268 60.264 58.000 -0.006 0.000 1.084 301 F CB -1.134 37.864 39.000 -0.004 0.000 1.821 301 F HN 0.733 nan 8.300 nan 0.000 0.262 302 Q N 2.693 122.552 119.800 0.098 0.000 2.307 302 Q HA 0.330 4.670 4.340 -0.001 0.000 0.259 302 Q C -1.966 174.030 176.000 -0.007 0.000 0.998 302 Q CA -1.553 54.276 55.803 0.043 0.000 0.923 302 Q CB 0.739 29.509 28.738 0.053 0.000 1.196 302 Q HN 0.093 nan 8.270 nan 0.000 0.416 303 P HA 0.039 nan 4.420 nan 0.000 0.274 303 P C -0.674 176.629 177.300 0.004 0.000 1.237 303 P CA -0.415 62.667 63.100 -0.030 0.000 0.793 303 P CB 0.731 32.403 31.700 -0.045 0.000 0.977 304 V N 2.076 122.001 119.914 0.019 0.000 2.446 304 V HA 0.108 4.228 4.120 -0.001 0.000 0.276 304 V C 0.685 176.816 176.094 0.061 0.000 1.030 304 V CA 0.727 63.056 62.300 0.050 0.000 1.033 304 V CB -0.383 31.485 31.823 0.076 0.000 0.993 304 V HN 0.572 nan 8.190 nan 0.000 0.477 305 T N 7.095 121.679 114.554 0.050 0.000 2.864 305 T HA 0.568 4.917 4.350 -0.001 0.000 0.310 305 T C -0.463 174.250 174.700 0.021 0.000 1.040 305 T CA -0.257 61.867 62.100 0.040 0.000 0.977 305 T CB 0.504 69.384 68.868 0.019 0.000 0.976 305 T HN 0.316 nan 8.240 nan 0.000 0.459 306 I N 4.530 125.126 120.570 0.045 0.000 2.466 306 I HA 0.378 4.547 4.170 -0.001 0.000 0.289 306 I C -2.360 173.732 176.117 -0.041 0.000 1.026 306 I CA -3.092 58.174 61.300 -0.057 0.000 1.078 306 I CB 1.501 39.468 38.000 -0.055 0.000 1.249 306 I HN 0.303 nan 8.210 nan 0.000 0.429 307 P HA 0.112 nan 4.420 nan 0.000 0.262 307 P C 1.071 178.354 177.300 -0.028 0.000 1.182 307 P CA 0.228 63.287 63.100 -0.069 0.000 0.761 307 P CB 0.571 32.207 31.700 -0.107 0.000 0.795 308 T N 1.276 115.863 114.554 0.055 0.000 2.653 308 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 308 T C 1.860 176.559 174.700 -0.001 0.000 1.035 308 T CA 2.243 64.399 62.100 0.095 0.000 1.154 308 T CB -0.722 68.163 68.868 0.028 0.000 0.862 308 T HN 0.653 nan 8.240 nan 0.000 0.441 309 S N 1.897 117.577 115.700 -0.034 0.000 2.402 309 S HA -0.088 4.381 4.470 -0.001 0.000 0.233 309 S C 2.074 176.653 174.600 -0.035 0.000 1.030 309 S CA 1.008 59.194 58.200 -0.022 0.000 1.003 309 S CB -0.878 62.432 63.200 0.184 0.000 0.813 309 S HN 0.487 nan 8.310 nan 0.000 0.477 310 L N -0.669 120.488 121.223 -0.111 0.000 2.027 310 L HA -0.082 4.258 4.340 -0.001 0.000 0.206 310 L C 2.682 179.512 176.870 -0.067 0.000 1.074 310 L CA 1.838 56.566 54.840 -0.187 0.000 0.745 310 L CB -0.880 40.847 42.059 -0.552 0.000 0.898 310 L HN 0.316 nan 8.230 nan 0.000 0.433 311 Y N 0.084 120.407 120.300 0.038 0.000 2.181 311 Y HA -0.233 4.317 4.550 -0.001 0.000 0.288 311 Y C 2.525 178.402 175.900 -0.038 0.000 1.146 311 Y CA 1.150 59.297 58.100 0.079 0.000 1.164 311 Y CB -0.155 38.333 38.460 0.047 0.000 0.982 311 Y HN 0.072 nan 8.280 nan 0.000 0.515 312 I N -1.635 118.901 120.570 -0.055 0.000 2.235 312 I HA -0.229 3.940 4.170 -0.001 0.000 0.241 312 I C 1.506 177.509 176.117 -0.189 0.000 1.085 312 I CA 1.394 62.520 61.300 -0.290 0.000 1.378 312 I CB -0.315 37.243 38.000 -0.737 0.000 1.076 312 I HN 0.119 nan 8.210 nan 0.000 0.415 313 F N 0.292 120.283 119.950 0.067 0.000 2.656 313 F HA 0.133 4.660 4.527 -0.001 0.000 0.291 313 F C 1.907 177.732 175.800 0.040 0.000 1.122 313 F CA 0.193 58.218 58.000 0.041 0.000 1.427 313 F CB 0.187 39.199 39.000 0.020 0.000 1.125 313 F HN -0.186 nan 8.300 nan 0.000 0.583 314 K N 0.173 120.689 120.400 0.194 0.000 2.414 314 K HA 0.074 4.393 4.320 -0.001 0.000 0.204 314 K C -0.031 176.657 176.600 0.147 0.000 1.026 314 K CA -0.099 56.274 56.287 0.143 0.000 1.108 314 K CB 0.142 32.701 32.500 0.097 0.000 0.855 314 K HN -0.046 nan 8.250 nan 0.000 0.517 315 N N 1.386 120.174 118.700 0.148 0.000 2.727 315 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 315 N C -0.837 174.767 175.510 0.158 0.000 1.048 315 N CA 0.238 53.369 53.050 0.135 0.000 0.714 315 N CB -1.592 36.953 38.487 0.096 0.000 0.959 315 N HN 0.268 nan 8.380 nan 0.000 0.544 316 F N 0.433 120.395 119.950 0.021 0.000 2.399 316 F HA 0.494 5.021 4.527 -0.001 0.000 0.342 316 F C 0.536 176.381 175.800 0.076 0.000 1.106 316 F CA 0.132 58.114 58.000 -0.030 0.000 1.196 316 F CB 0.923 39.797 39.000 -0.210 0.000 1.163 316 F HN 0.046 nan 8.300 nan 0.000 0.547 317 T N 4.331 118.471 114.554 -0.689 0.000 2.841 317 T HA 0.376 4.725 4.350 -0.001 0.000 0.283 317 T C -1.143 173.062 174.700 -0.826 0.000 1.000 317 T CA -0.689 61.139 62.100 -0.453 0.000 0.977 317 T CB 1.463 70.206 68.868 -0.208 0.000 0.979 317 T HN 0.557 nan 8.240 nan 0.000 0.446 318 S N 1.446 116.972 115.700 -0.290 0.000 2.552 318 S HA 0.803 5.272 4.470 -0.001 0.000 0.314 318 S C -0.552 174.040 174.600 -0.013 0.000 1.099 318 S CA -0.449 57.680 58.200 -0.118 0.000 1.070 318 S CB 0.370 63.716 63.200 0.243 0.000 0.998 318 S HN 0.958 nan 8.310 nan 0.000 0.474 319 A N 3.471 126.276 122.820 -0.025 0.000 2.475 319 A HA 0.988 5.307 4.320 -0.001 0.000 0.281 319 A C 0.162 177.771 177.584 0.041 0.000 1.263 319 A CA -0.525 51.517 52.037 0.008 0.000 0.776 319 A CB 0.879 19.873 19.000 -0.010 0.000 1.347 319 A HN 0.982 nan 8.150 nan 0.000 0.443 320 G N -1.456 107.383 108.800 0.066 0.000 2.471 320 G HA2 0.620 4.579 3.960 -0.001 0.000 0.332 320 G HA3 0.620 4.579 3.960 -0.001 0.000 0.332 320 G C -1.495 173.521 174.900 0.194 0.000 1.176 320 G CA -0.434 44.739 45.100 0.121 0.000 0.949 320 G HN 0.920 nan 8.290 nan 0.000 0.488 321 F N 0.187 120.211 119.950 0.124 0.000 2.574 321 F HA 0.650 5.176 4.527 -0.001 0.000 0.313 321 F C -2.087 173.924 175.800 0.353 0.000 1.130 321 F CA -1.168 56.944 58.000 0.187 0.000 0.936 321 F CB 2.198 41.262 39.000 0.107 0.000 1.219 321 F HN 0.480 nan 8.300 nan 0.000 0.445 322 W N 7.605 128.645 121.300 -0.432 0.000 2.957 322 W HA 0.323 4.983 4.660 -0.001 0.000 0.327 322 W C -0.424 175.863 176.519 -0.388 0.000 1.039 322 W CA -1.246 55.995 57.345 -0.173 0.000 1.257 322 W CB 1.064 30.490 29.460 -0.057 0.000 1.238 322 W HN 0.471 nan 8.180 nan 0.000 0.406 323 V N 4.693 124.557 119.914 -0.084 0.000 2.392 323 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 323 V C 1.787 177.721 176.094 -0.267 0.000 1.059 323 V CA 3.363 65.594 62.300 -0.115 0.000 1.051 323 V CB -0.296 31.690 31.823 0.271 0.000 0.658 323 V HN 0.668 nan 8.190 nan 0.000 0.455 324 T N -0.095 114.171 114.554 -0.480 0.000 2.652 324 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 324 T C 1.803 176.141 174.700 -0.602 0.000 1.039 324 T CA 2.045 63.794 62.100 -0.586 0.000 1.153 324 T CB -0.306 67.973 68.868 -0.982 0.000 0.863 324 T HN 0.626 nan 8.240 nan 0.000 0.428 325 E N 0.894 120.583 120.200 -0.852 0.000 2.072 325 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 325 E C 2.000 178.445 176.600 -0.257 0.000 0.985 325 E CA 0.659 56.764 56.400 -0.492 0.000 0.801 325 E CB -0.574 28.952 29.700 -0.291 0.000 0.750 325 E HN 0.357 nan 8.360 nan 0.000 0.452 326 L N -0.181 120.889 121.223 -0.255 0.000 2.131 326 L HA -0.035 4.304 4.340 -0.001 0.000 0.210 326 L C 1.695 178.499 176.870 -0.111 0.000 1.092 326 L CA 1.620 56.369 54.840 -0.152 0.000 0.759 326 L CB -0.031 41.910 42.059 -0.196 0.000 0.903 326 L HN 0.253 nan 8.230 nan 0.000 0.435 327 L N -1.713 119.431 121.223 -0.132 0.000 2.693 327 L HA 0.082 4.421 4.340 -0.001 0.000 0.235 327 L C 2.156 179.002 176.870 -0.040 0.000 1.127 327 L CA -0.083 54.711 54.840 -0.078 0.000 0.914 327 L CB -0.224 41.796 42.059 -0.064 0.000 1.193 327 L HN 0.158 nan 8.230 nan 0.000 0.502 328 K N 1.068 121.420 120.400 -0.079 0.000 2.034 328 K HA -0.153 4.166 4.320 -0.001 0.000 0.214 328 K C 0.521 177.110 176.600 -0.018 0.000 1.051 328 K CA 1.501 57.749 56.287 -0.065 0.000 0.931 328 K CB 0.117 32.533 32.500 -0.139 0.000 0.715 328 K HN 0.315 nan 8.250 nan 0.000 0.446 329 N N 0.541 119.223 118.700 -0.029 0.000 2.541 329 N HA 0.026 4.765 4.740 -0.001 0.000 0.297 329 N C -0.904 174.601 175.510 -0.008 0.000 1.503 329 N CA 0.026 53.068 53.050 -0.013 0.000 0.919 329 N CB 0.891 39.360 38.487 -0.031 0.000 1.305 329 N HN 0.067 nan 8.380 nan 0.000 0.501 330 N N 0.686 119.382 118.700 -0.006 0.000 2.673 330 N HA 0.178 4.917 4.740 -0.001 0.000 0.265 330 N C 0.535 176.025 175.510 -0.033 0.000 1.709 330 N CA -0.086 52.950 53.050 -0.024 0.000 0.792 330 N CB 0.703 39.166 38.487 -0.040 0.000 1.286 330 N HN -0.035 nan 8.380 nan 0.000 0.506 331 K N 0.071 120.458 120.400 -0.021 0.000 2.148 331 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 331 K C 1.528 178.098 176.600 -0.049 0.000 1.050 331 K CA 0.970 57.233 56.287 -0.041 0.000 0.942 331 K CB 0.306 32.785 32.500 -0.034 0.000 0.724 331 K HN 0.434 nan 8.250 nan 0.000 0.446 332 E N 0.792 120.967 120.200 -0.041 0.000 2.085 332 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 332 E C 1.895 178.459 176.600 -0.060 0.000 0.994 332 E CA 1.161 57.535 56.400 -0.044 0.000 0.801 332 E CB -0.041 29.640 29.700 -0.032 0.000 0.743 332 E HN 0.155 nan 8.360 nan 0.000 0.453 333 L N 1.370 122.550 121.223 -0.072 0.000 2.056 333 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 333 L C 2.357 179.166 176.870 -0.103 0.000 1.078 333 L CA 2.098 56.874 54.840 -0.107 0.000 0.749 333 L CB -0.572 41.386 42.059 -0.168 0.000 0.901 333 L HN 0.069 nan 8.230 nan 0.000 0.433 334 K N -0.946 119.402 120.400 -0.087 0.000 2.032 334 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 334 K C 1.950 178.496 176.600 -0.089 0.000 1.048 334 K CA 2.205 58.445 56.287 -0.079 0.000 0.927 334 K CB -0.355 32.101 32.500 -0.074 0.000 0.712 334 K HN 0.611 nan 8.250 nan 0.000 0.441 335 T N -1.943 112.560 114.554 -0.084 0.000 2.857 335 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 335 T C 2.142 176.777 174.700 -0.108 0.000 1.048 335 T CA 1.395 63.444 62.100 -0.084 0.000 1.139 335 T CB -0.365 68.464 68.868 -0.066 0.000 0.874 335 T HN 0.199 nan 8.240 nan 0.000 0.455 336 S N 1.810 117.446 115.700 -0.107 0.000 2.368 336 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 336 S C 2.395 176.873 174.600 -0.203 0.000 1.030 336 S CA 2.275 60.400 58.200 -0.126 0.000 0.999 336 S CB -1.169 61.977 63.200 -0.089 0.000 0.844 336 S HN 0.880 nan 8.310 nan 0.000 0.459 337 T N 0.334 114.761 114.554 -0.212 0.000 2.821 337 T HA 0.039 4.388 4.350 -0.001 0.000 0.267 337 T C 1.896 176.348 174.700 -0.413 0.000 1.046 337 T CA 1.214 63.084 62.100 -0.382 0.000 1.139 337 T CB -0.657 68.082 68.868 -0.215 0.000 0.871 337 T HN 0.376 nan 8.240 nan 0.000 0.454 338 L N 1.141 122.223 121.223 -0.235 0.000 2.046 338 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 338 L C 2.882 179.638 176.870 -0.190 0.000 1.077 338 L CA 1.264 56.001 54.840 -0.172 0.000 0.747 338 L CB -0.699 41.308 42.059 -0.087 0.000 0.896 338 L HN 0.258 nan 8.230 nan 0.000 0.432 339 N N -0.168 118.415 118.700 -0.195 0.000 2.137 339 N HA -0.269 4.470 4.740 -0.001 0.000 0.190 339 N C 1.828 177.164 175.510 -0.291 0.000 1.017 339 N CA 1.363 54.299 53.050 -0.190 0.000 0.859 339 N CB -0.230 38.158 38.487 -0.165 0.000 1.002 339 N HN 0.336 nan 8.380 nan 0.000 0.428 340 Q N 0.523 120.047 119.800 -0.459 0.000 2.083 340 Q HA 0.062 4.401 4.340 -0.001 0.000 0.198 340 Q C 1.840 177.386 176.000 -0.756 0.000 0.969 340 Q CA 0.836 56.199 55.803 -0.734 0.000 0.838 340 Q CB -0.143 28.008 28.738 -0.979 0.000 0.900 340 Q HN 0.181 nan 8.270 nan 0.000 0.436 341 I N 0.575 120.826 120.570 -0.532 0.000 2.208 341 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 341 I C 2.258 178.335 176.117 -0.066 0.000 1.097 341 I CA 1.305 62.458 61.300 -0.245 0.000 1.363 341 I CB -1.226 36.683 38.000 -0.152 0.000 1.051 341 I HN 0.290 nan 8.210 nan 0.000 0.413 342 I N 1.031 121.592 120.570 -0.016 0.000 2.142 342 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 342 I C 2.783 178.951 176.117 0.084 0.000 1.078 342 I CA 1.581 62.950 61.300 0.115 0.000 1.343 342 I CB -0.512 37.509 38.000 0.035 0.000 1.046 342 I HN 0.141 nan 8.210 nan 0.000 0.405 343 A N 0.360 123.143 122.820 -0.061 0.000 1.883 343 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 343 A C 2.101 179.734 177.584 0.080 0.000 1.186 343 A CA 1.602 53.608 52.037 -0.051 0.000 0.624 343 A CB -1.026 17.866 19.000 -0.180 0.000 0.822 343 A HN 0.543 nan 8.150 nan 0.000 0.444 344 W N -0.980 120.293 121.300 -0.045 0.000 2.358 344 W HA -0.018 4.642 4.660 -0.001 0.000 0.303 344 W C 0.499 177.003 176.519 -0.026 0.000 1.208 344 W CA -0.066 57.237 57.345 -0.069 0.000 1.274 344 W CB -1.277 28.093 29.460 -0.150 0.000 1.138 344 W HN 0.340 nan 8.180 nan 0.000 0.515 345 Y N 2.686 123.137 120.300 0.252 0.000 2.729 345 Y HA -0.094 4.456 4.550 -0.001 0.000 0.331 345 Y C 1.294 177.261 175.900 0.111 0.000 1.208 345 Y CA 0.359 58.554 58.100 0.158 0.000 1.521 345 Y CB 0.233 38.767 38.460 0.124 0.000 1.233 345 Y HN 0.057 nan 8.280 nan 0.000 0.539 346 E N 1.199 121.576 120.200 0.294 0.000 3.496 346 E HA -0.323 4.026 4.350 -0.001 0.000 0.300 346 E C 0.676 177.349 176.600 0.121 0.000 0.877 346 E CA 1.210 57.710 56.400 0.167 0.000 1.050 346 E CB -1.273 28.504 29.700 0.128 0.000 1.532 346 E HN 0.875 nan 8.360 nan 0.000 0.447 347 E N -0.096 120.190 120.200 0.144 0.000 2.427 347 E HA 0.071 4.421 4.350 -0.001 0.000 0.196 347 E C 1.384 178.045 176.600 0.101 0.000 1.028 347 E CA 0.686 57.156 56.400 0.117 0.000 0.864 347 E CB -0.091 29.701 29.700 0.152 0.000 0.813 347 E HN 0.498 nan 8.360 nan 0.000 0.514 348 G N 1.212 110.085 108.800 0.122 0.000 2.132 348 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.234 348 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.234 348 G C 0.758 175.692 174.900 0.057 0.000 0.989 348 G CA 0.570 45.726 45.100 0.094 0.000 0.676 348 G HN 0.239 nan 8.290 nan 0.000 0.522 349 K N -1.152 119.276 120.400 0.048 0.000 2.352 349 K HA 0.386 4.705 4.320 -0.001 0.000 0.194 349 K C 0.721 177.230 176.600 -0.152 0.000 1.038 349 K CA 0.122 56.365 56.287 -0.073 0.000 1.023 349 K CB 0.521 32.949 32.500 -0.120 0.000 0.840 349 K HN 0.293 nan 8.250 nan 0.000 0.519 350 L N 1.375 122.562 121.223 -0.060 0.000 2.365 350 L HA 0.377 4.716 4.340 -0.001 0.000 0.273 350 L C -1.159 175.764 176.870 0.090 0.000 1.000 350 L CA -0.062 54.724 54.840 -0.089 0.000 0.819 350 L CB 2.054 43.964 42.059 -0.248 0.000 1.284 350 L HN -0.083 nan 8.230 nan 0.000 0.418 351 T N 3.416 118.031 114.554 0.102 0.000 2.779 351 T HA 0.322 4.671 4.350 -0.001 0.000 0.280 351 T C -0.284 174.567 174.700 0.251 0.000 0.987 351 T CA -0.713 61.490 62.100 0.172 0.000 0.966 351 T CB 1.155 70.059 68.868 0.059 0.000 0.933 351 T HN 0.601 nan 8.240 nan 0.000 0.442 352 D N 2.152 122.783 120.400 0.385 0.000 2.361 352 D HA 0.139 4.778 4.640 -0.001 0.000 0.239 352 D C 1.101 177.471 176.300 0.117 0.000 1.200 352 D CA -0.700 53.523 54.000 0.373 0.000 0.915 352 D CB 0.776 41.771 40.800 0.325 0.000 1.170 352 D HN 0.486 nan 8.370 nan 0.000 0.444 353 A N 0.462 123.324 122.820 0.070 0.000 2.239 353 A HA -0.077 4.243 4.320 -0.001 0.000 0.209 353 A C 0.589 178.186 177.584 0.021 0.000 1.171 353 A CA 0.375 52.394 52.037 -0.031 0.000 0.768 353 A CB -0.802 18.182 19.000 -0.027 0.000 0.790 353 A HN 0.640 nan 8.150 nan 0.000 0.478 354 K N 0.270 120.700 120.400 0.050 0.000 6.228 354 K HA -0.095 4.225 4.320 -0.001 0.000 0.581 354 K C -0.710 175.905 176.600 0.026 0.000 1.437 354 K CA 0.429 56.735 56.287 0.032 0.000 1.549 354 K CB -1.197 31.313 32.500 0.016 0.000 1.807 354 K HN 0.446 nan 8.250 nan 0.000 0.358 355 S N 2.557 118.273 115.700 0.025 0.000 2.610 355 S HA 0.425 4.894 4.470 -0.001 0.000 0.273 355 S C 0.584 175.178 174.600 -0.010 0.000 1.274 355 S CA -0.725 57.483 58.200 0.014 0.000 1.023 355 S CB 0.789 63.999 63.200 0.017 0.000 0.962 355 S HN 0.364 nan 8.310 nan 0.000 0.523 356 I N 3.024 123.581 120.570 -0.022 0.000 2.347 356 I HA 0.129 4.299 4.170 -0.001 0.000 0.294 356 I C 0.740 176.816 176.117 -0.069 0.000 1.090 356 I CA -0.107 61.168 61.300 -0.042 0.000 1.314 356 I CB 0.140 38.114 38.000 -0.042 0.000 1.423 356 I HN 0.667 nan 8.210 nan 0.000 0.503 357 E N 5.152 125.307 120.200 -0.074 0.000 2.277 357 E HA 0.551 4.900 4.350 -0.001 0.000 0.274 357 E C -1.101 175.421 176.600 -0.130 0.000 1.022 357 E CA -0.747 55.590 56.400 -0.107 0.000 0.853 357 E CB 1.406 31.051 29.700 -0.090 0.000 1.086 357 E HN 0.421 nan 8.360 nan 0.000 0.397 358 T N 2.682 117.125 114.554 -0.184 0.000 2.881 358 T HA 0.259 4.608 4.350 -0.001 0.000 0.291 358 T C -0.043 174.522 174.700 -0.225 0.000 0.990 358 T CA -0.746 61.241 62.100 -0.190 0.000 0.976 358 T CB 0.795 69.539 68.868 -0.207 0.000 0.970 358 T HN 0.477 nan 8.240 nan 0.000 0.438 359 L N 3.649 124.769 121.223 -0.171 0.000 2.455 359 L HA 0.226 4.565 4.340 -0.001 0.000 0.272 359 L C -0.281 176.500 176.870 -0.148 0.000 1.174 359 L CA -0.602 54.138 54.840 -0.168 0.000 0.869 359 L CB 0.281 42.269 42.059 -0.118 0.000 1.130 359 L HN 0.742 nan 8.230 nan 0.000 0.474 360 Y N 4.715 124.799 120.300 -0.359 0.000 2.640 360 Y HA 0.066 4.615 4.550 -0.001 0.000 0.355 360 Y C 0.498 176.318 175.900 -0.134 0.000 1.088 360 Y CA -1.088 56.847 58.100 -0.274 0.000 1.443 360 Y CB -0.075 38.165 38.460 -0.366 0.000 1.224 360 Y HN 0.623 nan 8.280 nan 0.000 0.516 361 D N 2.095 122.300 120.400 -0.326 0.000 2.513 361 D HA 0.222 4.861 4.640 -0.001 0.000 0.222 361 D C 1.527 177.627 176.300 -0.334 0.000 1.210 361 D CA 0.242 54.057 54.000 -0.309 0.000 0.825 361 D CB 0.026 40.727 40.800 -0.164 0.000 1.037 361 D HN 0.688 nan 8.370 nan 0.000 0.506 362 G N -0.088 108.440 108.800 -0.454 0.000 2.199 362 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.254 362 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.254 362 G C 1.287 176.117 174.900 -0.116 0.000 0.982 362 G CA 0.649 45.584 45.100 -0.276 0.000 0.632 362 G HN 0.337 nan 8.290 nan 0.000 0.529 363 T N 0.695 115.186 114.554 -0.105 0.000 2.720 363 T HA 0.051 4.400 4.350 -0.001 0.000 0.268 363 T C 1.073 175.753 174.700 -0.034 0.000 1.037 363 T CA 1.827 63.889 62.100 -0.062 0.000 1.144 363 T CB -0.058 68.770 68.868 -0.067 0.000 0.864 363 T HN 0.435 nan 8.240 nan 0.000 0.444 364 K N 0.687 121.077 120.400 -0.017 0.000 2.477 364 K HA 0.462 4.781 4.320 -0.001 0.000 0.255 364 K C -3.027 173.621 176.600 0.080 0.000 0.952 364 K CA -2.542 53.747 56.287 0.003 0.000 0.826 364 K CB 1.282 33.758 32.500 -0.041 0.000 1.331 364 K HN -0.114 nan 8.250 nan 0.000 0.437 365 P HA -0.003 nan 4.420 nan 0.000 0.268 365 P C 0.954 178.286 177.300 0.053 0.000 1.208 365 P CA -0.397 62.784 63.100 0.134 0.000 0.777 365 P CB 0.508 32.264 31.700 0.094 0.000 0.875 366 L N 3.132 124.410 121.223 0.092 0.000 2.012 366 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 366 L C 2.450 179.345 176.870 0.041 0.000 1.073 366 L CA 1.930 56.709 54.840 -0.103 0.000 0.748 366 L CB -1.411 40.489 42.059 -0.264 0.000 0.891 366 L HN 0.568 nan 8.230 nan 0.000 0.431 367 H N -1.140 117.980 119.070 0.084 0.000 2.421 367 H HA -0.110 4.445 4.556 -0.001 0.000 0.298 367 H C 1.628 177.008 175.328 0.086 0.000 1.087 367 H CA 1.529 57.647 56.048 0.117 0.000 1.330 367 H CB -0.450 29.366 29.762 0.091 0.000 1.388 367 H HN 0.543 nan 8.280 nan 0.000 0.526 368 E N 0.441 120.251 120.200 -0.650 0.000 2.150 368 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 368 E C 2.294 178.761 176.600 -0.221 0.000 0.985 368 E CA 0.593 56.754 56.400 -0.399 0.000 0.814 368 E CB 0.094 29.565 29.700 -0.381 0.000 0.752 368 E HN 0.257 nan 8.360 nan 0.000 0.466 369 L N 0.009 121.089 121.223 -0.238 0.000 1.994 369 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 369 L C 2.117 178.713 176.870 -0.457 0.000 1.071 369 L CA 1.770 56.403 54.840 -0.345 0.000 0.745 369 L CB -0.806 40.980 42.059 -0.454 0.000 0.892 369 L HN 0.160 nan 8.230 nan 0.000 0.431 370 Y N -0.681 119.418 120.300 -0.335 0.000 2.181 370 Y HA -0.258 4.292 4.550 -0.001 0.000 0.288 370 Y C 2.714 178.446 175.900 -0.279 0.000 1.146 370 Y CA 1.329 59.137 58.100 -0.487 0.000 1.164 370 Y CB -0.402 37.606 38.460 -0.754 0.000 0.982 370 Y HN 0.254 nan 8.280 nan 0.000 0.515 371 Q N 0.008 119.801 119.800 -0.012 0.000 2.096 371 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 371 Q C 1.545 177.530 176.000 -0.025 0.000 0.982 371 Q CA 1.722 57.539 55.803 0.022 0.000 0.850 371 Q CB -0.151 28.619 28.738 0.053 0.000 0.901 371 Q HN 0.493 nan 8.270 nan 0.000 0.422 372 D N -0.592 119.759 120.400 -0.082 0.000 2.117 372 D HA -0.093 4.547 4.640 -0.001 0.000 0.198 372 D C 1.837 178.085 176.300 -0.087 0.000 0.982 372 D CA 1.367 55.317 54.000 -0.084 0.000 0.828 372 D CB -0.548 40.185 40.800 -0.113 0.000 0.967 372 D HN 0.371 nan 8.370 nan 0.000 0.464 373 G N 0.577 109.296 108.800 -0.136 0.000 2.432 373 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.219 373 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.219 373 G C 1.815 176.691 174.900 -0.041 0.000 1.135 373 G CA 0.576 45.606 45.100 -0.117 0.000 0.767 373 G HN 0.222 nan 8.290 nan 0.000 0.550 374 V N 1.334 121.239 119.914 -0.014 0.000 2.307 374 V HA -0.066 4.053 4.120 -0.001 0.000 0.245 374 V C 3.268 179.380 176.094 0.030 0.000 1.045 374 V CA 1.879 64.205 62.300 0.043 0.000 1.024 374 V CB -0.683 31.190 31.823 0.084 0.000 0.651 374 V HN 0.440 nan 8.190 nan 0.000 0.449 375 A N 0.089 122.916 122.820 0.013 0.000 2.070 375 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 375 A C 1.608 179.192 177.584 0.000 0.000 1.159 375 A CA 1.688 53.730 52.037 0.008 0.000 0.656 375 A CB -0.414 18.587 19.000 0.001 0.000 0.800 375 A HN 0.589 nan 8.150 nan 0.000 0.453 376 N N -0.671 118.023 118.700 -0.010 0.000 2.275 376 N HA 0.047 4.786 4.740 -0.001 0.000 0.236 376 N C 1.303 176.810 175.510 -0.004 0.000 1.154 376 N CA 0.721 53.763 53.050 -0.014 0.000 0.866 376 N CB 0.300 38.767 38.487 -0.034 0.000 1.093 376 N HN 0.517 nan 8.380 nan 0.000 0.515 377 S N 0.300 116.007 115.700 0.012 0.000 2.400 377 S HA -0.116 4.353 4.470 -0.001 0.000 0.232 377 S C 1.686 176.301 174.600 0.025 0.000 1.025 377 S CA 0.842 59.058 58.200 0.027 0.000 0.993 377 S CB -0.003 63.223 63.200 0.043 0.000 0.808 377 S HN 0.112 nan 8.310 nan 0.000 0.478 378 K N 1.109 121.520 120.400 0.018 0.000 2.217 378 K HA -0.017 4.302 4.320 -0.001 0.000 0.202 378 K C 1.229 177.835 176.600 0.011 0.000 1.051 378 K CA 1.134 57.431 56.287 0.017 0.000 0.952 378 K CB -0.392 32.115 32.500 0.012 0.000 0.736 378 K HN 0.477 nan 8.250 nan 0.000 0.453 379 D N 0.117 120.520 120.400 0.005 0.000 2.269 379 D HA -0.012 4.627 4.640 -0.001 0.000 0.208 379 D C 1.152 177.455 176.300 0.004 0.000 0.963 379 D CA 0.880 54.880 54.000 -0.000 0.000 0.864 379 D CB 0.297 41.092 40.800 -0.010 0.000 0.936 379 D HN 0.326 nan 8.370 nan 0.000 0.505 380 G N -0.402 108.404 108.800 0.011 0.000 2.369 380 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.295 380 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.295 380 G C -1.406 173.509 174.900 0.025 0.000 1.298 380 G CA -1.097 44.014 45.100 0.019 0.000 0.940 380 G HN -0.022 nan 8.290 nan 0.000 0.536 381 K N 1.060 121.483 120.400 0.039 0.000 2.447 381 K HA 0.283 4.603 4.320 -0.001 0.000 0.281 381 K C 0.047 176.663 176.600 0.026 0.000 1.031 381 K CA 0.245 56.565 56.287 0.055 0.000 1.019 381 K CB 0.481 33.029 32.500 0.081 0.000 0.918 381 K HN 0.341 nan 8.250 nan 0.000 0.476 382 Q N 2.847 122.658 119.800 0.018 0.000 2.290 382 Q HA 0.281 4.620 4.340 -0.001 0.000 0.259 382 Q C -0.944 175.029 176.000 -0.045 0.000 0.941 382 Q CA -0.838 54.943 55.803 -0.038 0.000 0.912 382 Q CB 1.604 30.299 28.738 -0.072 0.000 1.244 382 Q HN 0.339 nan 8.270 nan 0.000 0.441 383 L N 3.954 125.128 121.223 -0.082 0.000 2.325 383 L HA 0.436 4.776 4.340 -0.001 0.000 0.281 383 L C -1.124 175.625 176.870 -0.201 0.000 1.004 383 L CA -0.485 54.304 54.840 -0.086 0.000 0.823 383 L CB 1.080 43.113 42.059 -0.043 0.000 1.236 383 L HN 0.435 nan 8.230 nan 0.000 0.415 384 I N 4.435 124.833 120.570 -0.286 0.000 2.325 384 I HA 0.341 4.511 4.170 -0.001 0.000 0.291 384 I C 0.621 176.529 176.117 -0.350 0.000 1.019 384 I CA -0.062 60.951 61.300 -0.478 0.000 1.302 384 I CB 1.002 38.450 38.000 -0.920 0.000 1.401 384 I HN 0.737 nan 8.210 nan 0.000 0.485 385 T N 3.741 118.076 114.554 -0.365 0.000 2.948 385 T HA 0.738 5.088 4.350 -0.001 0.000 0.285 385 T C -0.545 173.919 174.700 -0.394 0.000 1.019 385 T CA -0.541 61.419 62.100 -0.233 0.000 1.013 385 T CB 1.919 70.712 68.868 -0.125 0.000 1.117 385 T HN 0.310 nan 8.240 nan 0.000 0.533 386 Y N 0.000 120.271 120.300 -0.048 0.000 2.660 386 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 386 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 386 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758