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 1fz2_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.024 119.627 119.600 0.004 0.000 2.159 3 M HA 0.018 4.498 4.480 -0.000 0.000 0.263 3 M C 1.021 177.324 176.300 0.005 0.000 1.063 3 M CA 1.743 57.046 55.300 0.005 0.000 1.110 3 M CB -0.371 32.231 32.600 0.004 0.000 1.374 3 M HN 0.699 nan 8.290 nan 0.000 0.411 4 L N 0.065 121.291 121.223 0.005 0.000 2.354 4 L HA 0.345 4.685 4.340 -0.000 0.000 0.212 4 L C 1.014 177.887 176.870 0.005 0.000 1.091 4 L CA 1.369 56.212 54.840 0.005 0.000 0.828 4 L CB -0.284 41.778 42.059 0.005 0.000 0.973 4 L HN 0.539 nan 8.230 nan 0.000 0.461 5 G N -0.641 108.163 108.800 0.005 0.000 2.746 5 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.685 5 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.685 5 G C 0.318 175.221 174.900 0.005 0.000 1.350 5 G CA 0.023 45.126 45.100 0.005 0.000 0.837 5 G HN 0.194 nan 8.290 nan 0.000 0.564 6 E N -0.307 119.896 120.200 0.005 0.000 2.127 6 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 6 E C 1.645 178.248 176.600 0.005 0.000 0.964 6 E CA 0.083 56.486 56.400 0.005 0.000 0.832 6 E CB 0.252 29.954 29.700 0.005 0.000 0.790 6 E HN 0.536 nan 8.360 nan 0.000 0.465 7 R N 2.187 122.690 120.500 0.005 0.000 2.421 7 R HA 0.069 4.409 4.340 -0.000 0.000 0.305 7 R C -0.636 175.667 176.300 0.006 0.000 1.039 7 R CA 0.047 56.151 56.100 0.006 0.000 1.003 7 R CB 0.362 30.666 30.300 0.006 0.000 0.959 7 R HN -0.085 nan 8.270 nan 0.000 0.427 8 R N 3.986 124.489 120.500 0.005 0.000 2.357 8 R HA 0.261 4.601 4.340 -0.000 0.000 0.296 8 R C -0.265 176.039 176.300 0.006 0.000 1.052 8 R CA -0.428 55.676 56.100 0.006 0.000 0.988 8 R CB 1.297 31.600 30.300 0.005 0.000 1.025 8 R HN 0.515 nan 8.270 nan 0.000 0.469 9 R N 0.865 121.369 120.500 0.006 0.000 2.460 9 R HA 0.190 4.530 4.340 -0.000 0.000 0.303 9 R C 1.155 177.459 176.300 0.007 0.000 0.968 9 R CA -0.424 55.680 56.100 0.007 0.000 0.889 9 R CB 1.638 31.942 30.300 0.008 0.000 1.123 9 R HN 0.871 nan 8.270 nan 0.000 0.455 10 G N 2.094 110.899 108.800 0.007 0.000 2.479 10 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 10 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 10 G C 1.051 175.956 174.900 0.007 0.000 1.115 10 G CA 0.487 45.591 45.100 0.007 0.000 0.757 10 G HN 0.426 nan 8.290 nan 0.000 0.560 11 L N 1.154 122.381 121.223 0.008 0.000 2.179 11 L HA 0.142 4.482 4.340 -0.000 0.000 0.208 11 L C 2.732 179.607 176.870 0.008 0.000 1.096 11 L CA 2.414 57.259 54.840 0.008 0.000 0.779 11 L CB -0.112 41.953 42.059 0.009 0.000 0.922 11 L HN 0.298 nan 8.230 nan 0.000 0.443 12 T N -5.437 109.121 114.554 0.007 0.000 2.955 12 T HA 0.076 4.426 4.350 -0.000 0.000 0.251 12 T C 0.796 175.500 174.700 0.006 0.000 1.002 12 T CA -0.202 61.902 62.100 0.007 0.000 0.970 12 T CB -0.380 68.492 68.868 0.007 0.000 1.091 12 T HN 0.255 nan 8.240 nan 0.000 0.495 13 D N 3.332 123.735 120.400 0.006 0.000 2.358 13 D HA 0.127 4.767 4.640 -0.000 0.000 0.258 13 D C -1.556 174.747 176.300 0.005 0.000 1.223 13 D CA -1.651 52.352 54.000 0.005 0.000 0.886 13 D CB 1.715 42.518 40.800 0.005 0.000 1.120 13 D HN 0.005 nan 8.370 nan 0.000 0.482 14 P HA -0.220 nan 4.420 nan 0.000 0.217 14 P C 1.153 178.455 177.300 0.004 0.000 1.162 14 P CA 1.325 64.428 63.100 0.004 0.000 0.901 14 P CB 0.215 31.917 31.700 0.004 0.000 0.793 15 E N -0.995 119.207 120.200 0.004 0.000 2.051 15 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 15 E C 1.909 178.512 176.600 0.004 0.000 0.991 15 E CA 1.417 57.819 56.400 0.004 0.000 0.799 15 E CB -0.445 29.257 29.700 0.004 0.000 0.748 15 E HN 0.125 nan 8.360 nan 0.000 0.449 16 M N 0.207 119.809 119.600 0.004 0.000 2.132 16 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 16 M C 2.429 178.732 176.300 0.005 0.000 1.065 16 M CA 1.449 56.751 55.300 0.004 0.000 1.122 16 M CB -0.080 32.523 32.600 0.005 0.000 1.365 16 M HN 0.211 nan 8.290 nan 0.000 0.411 17 A N 0.494 123.317 122.820 0.005 0.000 1.902 17 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 17 A C 2.387 179.974 177.584 0.005 0.000 1.181 17 A CA 1.884 53.924 52.037 0.005 0.000 0.623 17 A CB -0.992 18.011 19.000 0.005 0.000 0.818 17 A HN 0.485 nan 8.150 nan 0.000 0.443 18 A N -0.504 122.318 122.820 0.004 0.000 1.908 18 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 18 A C 2.230 179.816 177.584 0.004 0.000 1.181 18 A CA 1.905 53.944 52.037 0.004 0.000 0.627 18 A CB -0.931 18.071 19.000 0.003 0.000 0.818 18 A HN 0.408 nan 8.150 nan 0.000 0.445 19 V N 0.078 119.994 119.914 0.004 0.000 2.295 19 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 19 V C 2.417 178.513 176.094 0.004 0.000 1.049 19 V CA 2.013 64.315 62.300 0.003 0.000 1.024 19 V CB -0.675 31.150 31.823 0.004 0.000 0.648 19 V HN 0.575 nan 8.190 nan 0.000 0.447 20 I N -0.412 120.161 120.570 0.004 0.000 2.179 20 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 20 I C 2.341 178.461 176.117 0.004 0.000 1.088 20 I CA 1.612 62.914 61.300 0.004 0.000 1.357 20 I CB -0.326 37.677 38.000 0.005 0.000 1.051 20 I HN 0.247 nan 8.210 nan 0.000 0.409 21 L N 0.488 121.713 121.223 0.004 0.000 2.079 21 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 21 L C 2.548 179.420 176.870 0.003 0.000 1.081 21 L CA 1.163 56.005 54.840 0.004 0.000 0.752 21 L CB -0.576 41.485 42.059 0.004 0.000 0.896 21 L HN 0.191 nan 8.230 nan 0.000 0.433 22 K N 0.834 121.236 120.400 0.003 0.000 2.148 22 K HA -0.085 4.234 4.320 -0.000 0.000 0.204 22 K C 1.842 178.443 176.600 0.002 0.000 1.050 22 K CA 1.451 57.740 56.287 0.003 0.000 0.942 22 K CB -0.172 32.330 32.500 0.003 0.000 0.724 22 K HN 0.220 nan 8.250 nan 0.000 0.446 23 A N 0.255 123.077 122.820 0.003 0.000 2.169 23 A HA 0.194 4.514 4.320 -0.000 0.000 0.212 23 A C 0.518 178.103 177.584 0.002 0.000 1.153 23 A CA -0.061 51.978 52.037 0.003 0.000 0.756 23 A CB -0.333 18.669 19.000 0.003 0.000 0.813 23 A HN 0.223 nan 8.150 nan 0.000 0.471 24 L N 1.803 123.028 121.223 0.003 0.000 2.483 24 L HA 0.166 4.506 4.340 -0.000 0.000 0.276 24 L C -1.511 175.360 176.870 0.002 0.000 1.213 24 L CA -1.398 53.444 54.840 0.003 0.000 0.843 24 L CB 0.120 42.181 42.059 0.003 0.000 1.107 24 L HN 0.269 nan 8.230 nan 0.000 0.487 25 P HA 0.054 nan 4.420 nan 0.000 0.276 25 P C 0.030 177.330 177.300 0.000 0.000 1.261 25 P CA -0.504 62.596 63.100 0.000 0.000 0.800 25 P CB 0.933 32.632 31.700 -0.000 0.000 1.066 26 E N -0.232 119.968 120.200 -0.001 0.000 2.208 26 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 26 E C 0.212 176.812 176.600 -0.001 0.000 0.988 26 E CA 0.372 56.772 56.400 -0.000 0.000 0.828 26 E CB 0.081 29.781 29.700 -0.001 0.000 0.763 26 E HN 0.585 nan 8.360 nan 0.000 0.478 27 A N 0.401 123.220 122.820 -0.002 0.000 2.610 27 A HA 0.534 4.853 4.320 -0.000 0.000 0.291 27 A C -2.734 174.848 177.584 -0.003 0.000 1.086 27 A CA -1.345 50.691 52.037 -0.002 0.000 0.677 27 A CB 0.705 19.703 19.000 -0.004 0.000 1.278 27 A HN -0.045 nan 8.150 nan 0.000 0.414 28 P HA 0.178 nan 4.420 nan 0.000 0.265 28 P C 0.405 177.700 177.300 -0.008 0.000 1.187 28 P CA -0.004 63.093 63.100 -0.005 0.000 0.766 28 P CB 0.333 32.029 31.700 -0.006 0.000 0.820 29 L N 0.943 122.162 121.223 -0.008 0.000 2.650 29 L HA 0.083 4.422 4.340 -0.000 0.000 0.235 29 L C 0.632 177.492 176.870 -0.016 0.000 1.149 29 L CA 0.979 55.813 54.840 -0.010 0.000 0.887 29 L CB -0.360 41.695 42.059 -0.007 0.000 1.021 29 L HN 0.462 nan 8.230 nan 0.000 0.441 30 D N -1.621 118.766 120.400 -0.021 0.000 2.787 30 D HA 0.128 4.768 4.640 -0.000 0.000 0.215 30 D C 0.383 176.661 176.300 -0.038 0.000 1.246 30 D CA -0.061 53.918 54.000 -0.035 0.000 0.798 30 D CB 1.852 42.627 40.800 -0.042 0.000 1.649 30 D HN -0.065 nan 8.370 nan 0.000 0.507 31 G N 2.054 110.826 108.800 -0.046 0.000 2.813 31 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 31 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 31 G C 0.803 175.669 174.900 -0.058 0.000 1.150 31 G CA -0.115 44.960 45.100 -0.042 0.000 0.785 31 G HN 0.359 nan 8.290 nan 0.000 0.535 32 N N 1.730 120.373 118.700 -0.095 0.000 2.739 32 N HA 0.010 4.750 4.740 -0.000 0.000 0.266 32 N C 0.772 176.232 175.510 -0.083 0.000 1.168 32 N CA -0.339 52.625 53.050 -0.142 0.000 1.055 32 N CB -0.705 37.598 38.487 -0.307 0.000 1.393 32 N HN 0.535 nan 8.380 nan 0.000 0.514 33 N N 0.861 119.540 118.700 -0.034 0.000 2.346 33 N HA 0.034 4.774 4.740 -0.000 0.000 0.225 33 N C -0.654 174.874 175.510 0.031 0.000 1.144 33 N CA -0.293 52.759 53.050 0.002 0.000 0.837 33 N CB 0.200 38.689 38.487 0.003 0.000 1.069 33 N HN 0.128 nan 8.380 nan 0.000 0.487 34 K N 1.445 121.878 120.400 0.055 0.000 2.414 34 K HA 0.155 4.475 4.320 -0.000 0.000 0.251 34 K C -0.303 176.415 176.600 0.195 0.000 1.037 34 K CA -0.680 55.669 56.287 0.103 0.000 0.980 34 K CB 1.230 33.793 32.500 0.106 0.000 1.280 34 K HN 0.246 nan 8.250 nan 0.000 0.451 35 M N 1.878 121.549 119.600 0.119 0.000 2.252 35 M HA 0.017 4.497 4.480 -0.000 0.000 0.348 35 M C 0.723 177.036 176.300 0.021 0.000 1.334 35 M CA 1.659 57.026 55.300 0.112 0.000 1.071 35 M CB -0.200 32.424 32.600 0.040 0.000 1.763 35 M HN 0.976 nan 8.290 nan 0.000 0.452 36 G N 5.589 114.358 108.800 -0.052 0.000 2.136 36 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.242 36 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.242 36 G C 0.092 174.675 174.900 -0.527 0.000 0.989 36 G CA 0.712 45.527 45.100 -0.473 0.000 0.682 36 G HN 1.024 nan 8.290 nan 0.000 0.522 37 Y N -0.276 119.953 120.300 -0.118 0.000 2.315 37 Y HA 0.063 4.613 4.550 -0.000 0.000 0.288 37 Y C 2.112 177.997 175.900 -0.025 0.000 1.154 37 Y CA 1.426 59.504 58.100 -0.037 0.000 1.229 37 Y CB -0.863 37.633 38.460 0.060 0.000 0.980 37 Y HN 0.623 nan 8.280 nan 0.000 0.540 38 F N -0.465 119.050 119.950 -0.725 0.000 2.811 38 F HA 0.402 4.929 4.527 -0.000 0.000 0.301 38 F C 0.054 175.752 175.800 -0.170 0.000 1.151 38 F CA -1.100 56.637 58.000 -0.438 0.000 1.412 38 F CB -0.955 37.666 39.000 -0.633 0.000 1.113 38 F HN -0.175 nan 8.300 nan 0.000 0.579 39 V N 1.571 121.128 119.914 -0.596 0.000 2.530 39 V HA 0.103 4.223 4.120 -0.000 0.000 0.282 39 V C 0.488 176.490 176.094 -0.154 0.000 1.048 39 V CA -0.527 61.574 62.300 -0.331 0.000 0.997 39 V CB 1.071 32.634 31.823 -0.434 0.000 0.987 39 V HN 0.242 nan 8.190 nan 0.000 0.477 40 T N 7.977 122.483 114.554 -0.081 0.000 2.751 40 T HA 0.216 4.566 4.350 -0.000 0.000 0.290 40 T C -2.227 172.406 174.700 -0.112 0.000 0.919 40 T CA -0.524 61.538 62.100 -0.064 0.000 1.136 40 T CB 0.440 69.286 68.868 -0.037 0.000 0.875 40 T HN 0.506 nan 8.240 nan 0.000 0.532 41 P HA 0.267 nan 4.420 nan 0.000 0.271 41 P C 0.651 177.839 177.300 -0.187 0.000 1.216 41 P CA -0.562 62.479 63.100 -0.097 0.000 0.771 41 P CB 0.825 32.518 31.700 -0.011 0.000 0.864 42 R N 3.207 123.478 120.500 -0.382 0.000 2.093 42 R HA 0.054 4.394 4.340 -0.000 0.000 0.224 42 R C 0.367 176.262 176.300 -0.674 0.000 1.101 42 R CA 1.354 57.026 56.100 -0.713 0.000 0.979 42 R CB -0.124 29.328 30.300 -1.413 0.000 0.877 42 R HN 0.506 nan 8.270 nan 0.000 0.441 43 W N 0.326 121.641 121.300 0.024 0.000 2.879 43 W HA 0.326 4.986 4.660 -0.000 0.000 0.491 43 W C 1.376 177.907 176.519 0.021 0.000 1.615 43 W CA -0.866 56.495 57.345 0.026 0.000 1.532 43 W CB -0.262 29.218 29.460 0.034 0.000 2.340 43 W HN -0.115 nan 8.180 nan 0.000 0.706 44 K N 0.416 120.987 120.400 0.286 0.000 1.987 44 K HA -0.144 4.175 4.320 -0.000 0.000 0.216 44 K C 0.807 177.484 176.600 0.129 0.000 1.051 44 K CA 1.517 57.898 56.287 0.157 0.000 0.942 44 K CB -0.185 32.391 32.500 0.128 0.000 0.722 44 K HN 0.158 nan 8.250 nan 0.000 0.444 45 R N 0.344 120.933 120.500 0.148 0.000 2.832 45 R HA 0.278 4.618 4.340 -0.000 0.000 0.271 45 R C -0.830 175.554 176.300 0.139 0.000 0.996 45 R CA -1.064 55.104 56.100 0.113 0.000 0.977 45 R CB 1.087 31.438 30.300 0.085 0.000 1.168 45 R HN -0.034 nan 8.270 nan 0.000 0.482 46 L N 1.698 122.974 121.223 0.089 0.000 2.525 46 L HA 0.050 4.390 4.340 -0.000 0.000 0.278 46 L C 0.071 177.003 176.870 0.103 0.000 1.218 46 L CA 0.873 55.757 54.840 0.073 0.000 0.878 46 L CB 0.675 42.738 42.059 0.006 0.000 1.127 46 L HN 0.783 nan 8.230 nan 0.000 0.492 47 T N 0.251 114.898 114.554 0.156 0.000 2.927 47 T HA 0.278 4.628 4.350 -0.000 0.000 0.281 47 T C 0.799 175.541 174.700 0.070 0.000 0.998 47 T CA -0.261 61.936 62.100 0.161 0.000 1.019 47 T CB 1.093 70.138 68.868 0.296 0.000 1.061 47 T HN 0.750 nan 8.240 nan 0.000 0.518 48 E N -0.124 120.109 120.200 0.056 0.000 2.110 48 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 48 E C 1.574 178.054 176.600 -0.199 0.000 0.988 48 E CA 1.008 57.361 56.400 -0.078 0.000 0.804 48 E CB -0.268 29.421 29.700 -0.018 0.000 0.745 48 E HN 0.776 nan 8.360 nan 0.000 0.458 49 Y N 1.599 121.830 120.300 -0.115 0.000 2.128 49 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 49 Y C 1.758 177.607 175.900 -0.085 0.000 1.154 49 Y CA 2.242 60.304 58.100 -0.062 0.000 1.149 49 Y CB -0.327 38.252 38.460 0.198 0.000 0.976 49 Y HN 0.057 nan 8.280 nan 0.000 0.505 50 E N 0.239 120.267 120.200 -0.287 0.000 2.047 50 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 50 E C 2.445 178.829 176.600 -0.360 0.000 0.987 50 E CA 1.076 57.222 56.400 -0.424 0.000 0.799 50 E CB -0.409 29.183 29.700 -0.180 0.000 0.752 50 E HN 0.577 nan 8.360 nan 0.000 0.449 51 A N 1.161 123.824 122.820 -0.262 0.000 1.908 51 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 51 A C 2.138 179.566 177.584 -0.261 0.000 1.181 51 A CA 1.204 53.092 52.037 -0.249 0.000 0.627 51 A CB -0.647 18.245 19.000 -0.179 0.000 0.818 51 A HN 0.154 nan 8.150 nan 0.000 0.445 52 L N -0.956 120.073 121.223 -0.324 0.000 2.478 52 L HA -0.027 4.312 4.340 -0.000 0.000 0.223 52 L C 2.056 178.780 176.870 -0.244 0.000 1.140 52 L CA 1.162 55.812 54.840 -0.316 0.000 0.842 52 L CB -0.273 41.468 42.059 -0.530 0.000 0.953 52 L HN 0.368 nan 8.230 nan 0.000 0.452 53 T N -1.902 112.477 114.554 -0.291 0.000 3.114 53 T HA 0.125 4.475 4.350 -0.000 0.000 0.240 53 T C 0.725 175.283 174.700 -0.236 0.000 0.983 53 T CA -0.165 61.783 62.100 -0.254 0.000 1.151 53 T CB 0.324 68.979 68.868 -0.356 0.000 0.974 53 T HN -0.157 nan 8.240 nan 0.000 0.442 54 V N 3.438 123.149 119.914 -0.338 0.000 2.540 54 V HA 0.048 4.168 4.120 -0.000 0.000 0.297 54 V C 0.261 176.147 176.094 -0.346 0.000 1.024 54 V CA 0.364 62.414 62.300 -0.417 0.000 1.105 54 V CB -1.063 30.393 31.823 -0.612 0.000 0.938 54 V HN 0.664 nan 8.190 nan 0.000 0.482 55 Y N 1.306 121.495 120.300 -0.184 0.000 4.912 55 Y HA -0.287 4.263 4.550 -0.000 0.000 0.252 55 Y C 1.656 177.515 175.900 -0.068 0.000 0.965 55 Y CA 0.569 58.504 58.100 -0.275 0.000 1.978 55 Y CB -2.196 36.104 38.460 -0.266 0.000 1.477 55 Y HN 0.675 nan 8.280 nan 0.000 0.606 56 A N -0.054 122.815 122.820 0.082 0.000 1.969 56 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 56 A C 1.377 179.012 177.584 0.085 0.000 1.169 56 A CA 1.278 53.349 52.037 0.056 0.000 0.635 56 A CB -0.217 18.783 19.000 0.000 0.000 0.810 56 A HN 0.523 nan 8.150 nan 0.000 0.445 57 Q N 1.048 120.915 119.800 0.111 0.000 2.281 57 Q HA 0.154 4.494 4.340 -0.000 0.000 0.267 57 Q C -2.106 174.005 176.000 0.187 0.000 1.053 57 Q CA -1.839 53.994 55.803 0.050 0.000 0.905 57 Q CB 0.751 29.387 28.738 -0.171 0.000 1.195 57 Q HN 0.250 nan 8.270 nan 0.000 0.398 58 P HA -0.006 nan 4.420 nan 0.000 0.249 58 P C -0.982 176.496 177.300 0.297 0.000 1.686 58 P CA -0.036 63.220 63.100 0.260 0.000 0.873 58 P CB -0.079 31.806 31.700 0.309 0.000 1.828 59 N N 0.994 119.845 118.700 0.252 0.000 2.508 59 N HA 0.273 5.013 4.740 -0.000 0.000 0.264 59 N C 0.548 175.978 175.510 -0.134 0.000 1.216 59 N CA 0.009 53.118 53.050 0.097 0.000 0.943 59 N CB 0.686 39.256 38.487 0.138 0.000 1.113 59 N HN 0.191 nan 8.380 nan 0.000 0.447 60 A N 0.575 123.125 122.820 -0.450 0.000 2.252 60 A HA 0.227 4.547 4.320 -0.000 0.000 0.305 60 A C 0.830 178.270 177.584 -0.241 0.000 1.097 60 A CA -0.490 51.340 52.037 -0.346 0.000 0.849 60 A CB 0.230 19.000 19.000 -0.382 0.000 1.142 60 A HN 0.742 nan 8.150 nan 0.000 0.499 61 D N -0.152 120.244 120.400 -0.007 0.000 2.265 61 D HA -0.217 4.423 4.640 -0.000 0.000 0.208 61 D C 1.316 177.700 176.300 0.141 0.000 0.977 61 D CA 1.536 55.586 54.000 0.083 0.000 0.871 61 D CB -0.453 40.428 40.800 0.134 0.000 0.925 61 D HN 0.791 nan 8.370 nan 0.000 0.485 62 W N 0.634 121.984 121.300 0.084 0.000 2.961 62 W HA 0.261 4.920 4.660 -0.000 0.000 0.240 62 W C -0.157 176.451 176.519 0.148 0.000 1.305 62 W CA -0.573 56.831 57.345 0.098 0.000 1.465 62 W CB -0.695 28.805 29.460 0.067 0.000 1.135 62 W HN -0.094 nan 8.180 nan 0.000 0.688 63 I N 1.975 122.490 120.570 -0.091 0.000 2.390 63 I HA 0.349 4.519 4.170 -0.000 0.000 0.283 63 I C 0.707 176.936 176.117 0.187 0.000 1.016 63 I CA -1.104 60.207 61.300 0.019 0.000 1.151 63 I CB 1.139 39.026 38.000 -0.189 0.000 1.293 63 I HN -0.161 nan 8.210 nan 0.000 0.458 64 A N 4.861 127.848 122.820 0.278 0.000 2.568 64 A HA 0.194 4.514 4.320 -0.000 0.000 0.273 64 A C 1.449 179.214 177.584 0.301 0.000 0.978 64 A CA 1.345 53.522 52.037 0.233 0.000 0.946 64 A CB -0.713 18.335 19.000 0.080 0.000 0.842 64 A HN 1.367 nan 8.150 nan 0.000 0.484 65 G N 1.759 110.728 108.800 0.281 0.000 2.213 65 G HA2 0.042 4.002 3.960 -0.000 0.000 0.236 65 G HA3 0.042 4.002 3.960 -0.000 0.000 0.236 65 G C 1.090 176.247 174.900 0.429 0.000 0.991 65 G CA 0.407 45.746 45.100 0.398 0.000 0.629 65 G HN 2.237 nan 8.290 nan 0.000 0.517 66 G N -0.261 108.757 108.800 0.363 0.000 2.441 66 G HA2 0.497 4.457 3.960 -0.000 0.000 0.243 66 G HA3 0.497 4.457 3.960 -0.000 0.000 0.243 66 G C 1.017 175.939 174.900 0.036 0.000 1.281 66 G CA -0.019 45.221 45.100 0.234 0.000 0.854 66 G HN 0.616 nan 8.290 nan 0.000 0.560 67 L N 0.884 122.053 121.223 -0.090 0.000 2.590 67 L HA 0.192 4.531 4.340 -0.000 0.000 0.227 67 L C 1.016 177.838 176.870 -0.081 0.000 1.099 67 L CA -0.206 54.538 54.840 -0.160 0.000 0.872 67 L CB -0.035 41.795 42.059 -0.382 0.000 1.088 67 L HN 0.422 nan 8.230 nan 0.000 0.479 68 D N 0.144 120.499 120.400 -0.074 0.000 2.447 68 D HA 0.149 4.789 4.640 -0.000 0.000 0.265 68 D C -0.776 175.550 176.300 0.044 0.000 1.250 68 D CA -0.236 53.713 54.000 -0.084 0.000 1.046 68 D CB 1.194 41.878 40.800 -0.193 0.000 1.095 68 D HN 0.018 nan 8.370 nan 0.000 0.555 69 W N -1.121 120.147 121.300 -0.054 0.000 3.031 69 W HA 0.514 5.174 4.660 -0.000 0.000 0.337 69 W C -0.183 176.346 176.519 0.016 0.000 1.187 69 W CA -0.792 56.554 57.345 0.003 0.000 1.166 69 W CB 0.136 29.596 29.460 0.001 0.000 1.437 69 W HN 0.771 nan 8.180 nan 0.000 0.551 70 G N 1.458 110.528 108.800 0.450 0.000 2.756 70 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.678 70 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.678 70 G C -1.009 173.972 174.900 0.135 0.000 1.349 70 G CA -0.194 45.066 45.100 0.267 0.000 0.847 70 G HN 0.817 nan 8.290 nan 0.000 0.548 71 D N -0.756 119.667 120.400 0.037 0.000 2.377 71 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 71 D C 0.677 176.966 176.300 -0.018 0.000 1.196 71 D CA -0.385 53.618 54.000 0.004 0.000 0.962 71 D CB 0.387 41.178 40.800 -0.015 0.000 1.127 71 D HN 0.428 nan 8.370 nan 0.000 0.471 72 W N -0.372 121.081 121.300 0.255 0.000 2.112 72 W HA 0.074 4.733 4.660 -0.000 0.000 0.349 72 W C 2.072 178.624 176.519 0.055 0.000 1.289 72 W CA -0.115 57.319 57.345 0.148 0.000 1.256 72 W CB 0.414 29.970 29.460 0.159 0.000 1.148 72 W HN 0.396 nan 8.180 nan 0.000 0.590 73 T N -1.823 112.903 114.554 0.286 0.000 2.942 73 T HA -0.089 4.260 4.350 -0.000 0.000 0.265 73 T C 0.421 175.175 174.700 0.090 0.000 1.062 73 T CA 0.665 62.842 62.100 0.127 0.000 1.139 73 T CB 0.072 68.985 68.868 0.075 0.000 0.883 73 T HN 0.475 nan 8.240 nan 0.000 0.468 74 Q N 0.168 120.022 119.800 0.089 0.000 2.271 74 Q HA 0.482 4.821 4.340 -0.000 0.000 0.268 74 Q C -1.578 174.418 176.000 -0.006 0.000 1.021 74 Q CA -0.806 54.999 55.803 0.004 0.000 0.802 74 Q CB 1.758 30.457 28.738 -0.065 0.000 1.282 74 Q HN 0.273 nan 8.270 nan 0.000 0.431 75 K N 1.849 122.256 120.400 0.012 0.000 2.316 75 K HA 0.487 4.807 4.320 -0.000 0.000 0.234 75 K C -0.722 175.891 176.600 0.022 0.000 1.054 75 K CA -0.789 55.540 56.287 0.070 0.000 0.879 75 K CB 0.907 33.514 32.500 0.179 0.000 1.252 75 K HN 0.321 nan 8.250 nan 0.000 0.471 76 F N 1.250 121.170 119.950 -0.050 0.000 2.444 76 F HA 0.061 4.588 4.527 -0.000 0.000 0.331 76 F C 1.349 177.141 175.800 -0.014 0.000 1.167 76 F CA -0.005 57.983 58.000 -0.021 0.000 1.262 76 F CB 0.235 39.241 39.000 0.009 0.000 1.196 76 F HN 0.244 nan 8.300 nan 0.000 0.583 77 H N 1.026 120.208 119.070 0.188 0.000 3.034 77 H HA 0.192 4.748 4.556 -0.000 0.000 0.324 77 H C 1.127 176.525 175.328 0.115 0.000 1.015 77 H CA 1.441 57.554 56.048 0.108 0.000 1.429 77 H CB 0.336 30.144 29.762 0.076 0.000 1.429 77 H HN 0.857 nan 8.280 nan 0.000 0.585 78 G N 2.094 110.988 108.800 0.157 0.000 2.284 78 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 78 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 78 G C 0.963 175.910 174.900 0.079 0.000 1.009 78 G CA 0.216 45.380 45.100 0.106 0.000 0.625 78 G HN 1.288 nan 8.290 nan 0.000 0.501 79 G N -0.599 108.261 108.800 0.100 0.000 2.192 79 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.193 79 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.193 79 G C 0.284 175.255 174.900 0.119 0.000 0.999 79 G CA 1.037 46.192 45.100 0.092 0.000 0.659 79 G HN 0.963 nan 8.290 nan 0.000 0.503 80 R N 2.071 122.632 120.500 0.101 0.000 2.504 80 R HA 0.210 4.550 4.340 -0.000 0.000 0.291 80 R C -1.865 174.549 176.300 0.191 0.000 0.974 80 R CA -0.405 55.716 56.100 0.034 0.000 1.077 80 R CB 0.324 30.455 30.300 -0.281 0.000 0.926 80 R HN 0.230 nan 8.270 nan 0.000 0.407 81 P HA 0.018 nan 4.420 nan 0.000 0.272 81 P C 0.008 177.404 177.300 0.161 0.000 1.223 81 P CA -0.132 63.206 63.100 0.396 0.000 0.784 81 P CB 0.901 33.033 31.700 0.719 0.000 0.923 82 S N 0.392 115.928 115.700 -0.273 0.000 2.365 82 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 82 S C 0.454 174.633 174.600 -0.701 0.000 1.039 82 S CA 1.158 58.922 58.200 -0.725 0.000 1.033 82 S CB -0.314 61.952 63.200 -1.556 0.000 0.887 82 S HN 0.559 nan 8.310 nan 0.000 0.447 83 W N -0.214 120.858 121.300 -0.380 0.000 3.022 83 W HA 0.618 5.277 4.660 -0.000 0.000 0.335 83 W C 0.098 176.739 176.519 0.203 0.000 1.133 83 W CA -0.869 56.408 57.345 -0.114 0.000 1.219 83 W CB 1.532 30.883 29.460 -0.182 0.000 1.409 83 W HN 0.195 nan 8.180 nan 0.000 0.507 84 G N 1.187 110.221 108.800 0.390 0.000 2.623 84 G HA2 0.119 4.079 3.960 -0.000 0.000 0.290 84 G HA3 0.119 4.079 3.960 -0.000 0.000 0.290 84 G C 0.126 175.213 174.900 0.311 0.000 1.437 84 G CA -0.648 44.711 45.100 0.432 0.000 0.798 84 G HN 0.358 nan 8.290 nan 0.000 0.488 85 N N 0.247 119.158 118.700 0.351 0.000 2.289 85 N HA -0.116 4.623 4.740 -0.000 0.000 0.184 85 N C 1.886 177.553 175.510 0.262 0.000 1.016 85 N CA 1.464 54.697 53.050 0.304 0.000 0.872 85 N CB 0.123 38.795 38.487 0.309 0.000 0.973 85 N HN 0.877 nan 8.380 nan 0.000 0.433 86 E N 0.875 121.222 120.200 0.246 0.000 2.463 86 E HA -0.107 4.243 4.350 -0.000 0.000 0.201 86 E C 1.034 177.748 176.600 0.190 0.000 1.045 86 E CA 1.164 57.679 56.400 0.192 0.000 0.872 86 E CB -0.473 29.322 29.700 0.157 0.000 0.797 86 E HN 0.323 nan 8.360 nan 0.000 0.538 87 T N -2.374 112.323 114.554 0.238 0.000 3.129 87 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 87 T C 0.497 175.376 174.700 0.298 0.000 1.117 87 T CA 0.315 62.584 62.100 0.283 0.000 1.034 87 T CB 0.592 69.661 68.868 0.334 0.000 0.968 87 T HN 0.077 nan 8.240 nan 0.000 0.526 88 T N 0.071 114.754 114.554 0.216 0.000 2.932 88 T HA 0.291 4.641 4.350 -0.000 0.000 0.318 88 T C 0.015 174.835 174.700 0.199 0.000 1.265 88 T CA -0.603 61.555 62.100 0.097 0.000 1.036 88 T CB 1.903 70.634 68.868 -0.228 0.000 1.209 88 T HN -0.078 nan 8.240 nan 0.000 0.484 89 E N 2.184 122.541 120.200 0.261 0.000 2.208 89 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 89 E C 0.722 177.490 176.600 0.280 0.000 0.988 89 E CA 0.425 56.989 56.400 0.273 0.000 0.828 89 E CB 0.061 29.929 29.700 0.281 0.000 0.763 89 E HN 0.566 nan 8.360 nan 0.000 0.478 90 L N 2.011 123.379 121.223 0.242 0.000 2.439 90 L HA 0.124 4.464 4.340 -0.000 0.000 0.269 90 L C 0.806 177.809 176.870 0.222 0.000 1.179 90 L CA 0.140 55.114 54.840 0.225 0.000 0.828 90 L CB 0.332 42.508 42.059 0.195 0.000 1.106 90 L HN -0.164 nan 8.230 nan 0.000 0.467 91 R N 0.911 121.410 120.500 -0.000 0.000 2.854 91 R HA 0.720 5.060 4.340 -0.000 0.000 0.271 91 R C -0.620 175.279 176.300 -0.669 0.000 0.994 91 R CA -0.599 55.216 56.100 -0.475 0.000 0.945 91 R CB 2.228 31.883 30.300 -1.075 0.000 1.194 91 R HN 0.660 nan 8.270 nan 0.000 0.476 92 T N -1.242 112.827 114.554 -0.809 0.000 2.749 92 T HA 0.195 4.545 4.350 -0.000 0.000 0.310 92 T C 0.382 174.958 174.700 -0.207 0.000 1.496 92 T CA -0.525 61.288 62.100 -0.479 0.000 1.006 92 T CB 1.463 69.809 68.868 -0.869 0.000 1.457 92 T HN 0.098 nan 8.240 nan 0.000 0.497 93 V N 1.082 121.004 119.914 0.013 0.000 2.649 93 V HA 0.246 4.366 4.120 -0.000 0.000 0.248 93 V C 0.444 176.543 176.094 0.008 0.000 1.054 93 V CA 1.479 63.829 62.300 0.084 0.000 1.073 93 V CB -0.073 31.800 31.823 0.085 0.000 0.699 93 V HN 0.811 nan 8.190 nan 0.000 0.463 94 D N -2.509 117.841 120.400 -0.084 0.000 2.591 94 D HA 0.112 4.752 4.640 -0.000 0.000 0.222 94 D C -0.246 176.022 176.300 -0.053 0.000 1.360 94 D CA -0.550 53.463 54.000 0.021 0.000 0.967 94 D CB 0.743 41.611 40.800 0.114 0.000 1.456 94 D HN 0.134 nan 8.370 nan 0.000 0.588 95 W N 2.295 123.598 121.300 0.004 0.000 2.611 95 W HA 0.034 4.694 4.660 -0.000 0.000 0.251 95 W C 1.423 177.765 176.519 -0.295 0.000 1.265 95 W CA -0.017 57.227 57.345 -0.169 0.000 1.295 95 W CB 0.018 29.296 29.460 -0.305 0.000 1.129 95 W HN 0.390 nan 8.180 nan 0.000 0.630 96 F N -0.062 119.958 119.950 0.117 0.000 2.732 96 F HA 0.123 4.650 4.527 -0.000 0.000 0.303 96 F C 1.826 177.574 175.800 -0.087 0.000 1.110 96 F CA 0.446 58.415 58.000 -0.052 0.000 1.355 96 F CB -0.353 38.501 39.000 -0.243 0.000 1.081 96 F HN -0.221 nan 8.300 nan 0.000 0.565 97 K N -0.511 119.952 120.400 0.105 0.000 2.148 97 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 97 K C 1.050 177.668 176.600 0.029 0.000 1.050 97 K CA 0.408 56.715 56.287 0.033 0.000 0.942 97 K CB -0.290 32.219 32.500 0.015 0.000 0.724 97 K HN 0.293 nan 8.250 nan 0.000 0.446 98 H N 1.577 120.643 119.070 -0.007 0.000 3.038 98 H HA -0.038 4.518 4.556 -0.000 0.000 0.338 98 H C -0.509 174.846 175.328 0.044 0.000 1.041 98 H CA 0.667 56.724 56.048 0.016 0.000 1.394 98 H CB 0.511 30.290 29.762 0.028 0.000 1.357 98 H HN -0.067 nan 8.280 nan 0.000 0.600 99 R N 3.515 123.671 120.500 -0.573 0.000 2.533 99 R HA 0.067 4.406 4.340 -0.000 0.000 0.288 99 R C -1.156 174.968 176.300 -0.293 0.000 1.039 99 R CA -0.885 55.055 56.100 -0.267 0.000 0.909 99 R CB 1.371 31.608 30.300 -0.104 0.000 1.195 99 R HN 0.738 nan 8.270 nan 0.000 0.438 100 D N 3.943 124.274 120.400 -0.116 0.000 2.358 100 D HA 0.121 4.761 4.640 -0.000 0.000 0.258 100 D C -1.495 174.837 176.300 0.053 0.000 1.223 100 D CA -1.881 52.104 54.000 -0.026 0.000 0.886 100 D CB 1.368 42.111 40.800 -0.094 0.000 1.120 100 D HN 0.108 nan 8.370 nan 0.000 0.482 101 P HA -0.074 nan 4.420 nan 0.000 0.219 101 P C 1.109 178.401 177.300 -0.013 0.000 1.146 101 P CA 0.893 64.094 63.100 0.169 0.000 0.808 101 P CB 0.196 31.994 31.700 0.162 0.000 0.779 102 L N -1.703 119.495 121.223 -0.041 0.000 2.591 102 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 102 L C 0.503 177.250 176.870 -0.206 0.000 1.133 102 L CA -0.013 54.771 54.840 -0.093 0.000 0.880 102 L CB -0.527 41.525 42.059 -0.012 0.000 1.033 102 L HN -0.102 nan 8.230 nan 0.000 0.450 103 R N 0.771 121.031 120.500 -0.400 0.000 3.322 103 R HA -0.186 4.154 4.340 -0.000 0.000 0.253 103 R C -0.297 175.699 176.300 -0.508 0.000 0.987 103 R CA 0.392 55.997 56.100 -0.825 0.000 0.666 103 R CB -1.787 28.294 30.300 -0.364 0.000 1.072 103 R HN 0.404 nan 8.270 nan 0.000 0.447 104 R N 1.686 121.996 120.500 -0.316 0.000 2.216 104 R HA 0.176 4.516 4.340 -0.000 0.000 0.332 104 R C 0.583 177.148 176.300 0.441 0.000 1.056 104 R CA -0.245 55.906 56.100 0.085 0.000 0.901 104 R CB 0.501 30.905 30.300 0.172 0.000 1.039 104 R HN 0.287 nan 8.270 nan 0.000 0.456 105 W N 2.245 123.737 121.300 0.320 0.000 2.767 105 W HA 0.250 4.910 4.660 -0.000 0.000 0.375 105 W C 1.147 177.913 176.519 0.411 0.000 1.461 105 W CA -0.911 56.672 57.345 0.396 0.000 1.415 105 W CB -0.389 29.266 29.460 0.326 0.000 1.581 105 W HN 0.498 nan 8.180 nan 0.000 0.672 106 H N 0.815 120.183 119.070 0.497 0.000 2.319 106 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 106 H C 2.101 177.341 175.328 -0.147 0.000 1.097 106 H CA 3.190 59.384 56.048 0.243 0.000 1.285 106 H CB -0.389 29.532 29.762 0.265 0.000 1.368 106 H HN 0.526 nan 8.280 nan 0.000 0.495 107 A N 1.296 123.855 122.820 -0.436 0.000 1.851 107 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 107 A C -0.055 177.193 177.584 -0.560 0.000 1.195 107 A CA 1.809 53.481 52.037 -0.608 0.000 0.622 107 A CB -1.498 16.854 19.000 -1.080 0.000 0.831 107 A HN 0.418 nan 8.150 nan 0.000 0.444 108 P HA -0.165 nan 4.420 nan 0.000 0.216 108 P C 1.428 178.546 177.300 -0.304 0.000 1.150 108 P CA 1.249 64.100 63.100 -0.416 0.000 0.837 108 P CB -0.177 31.300 31.700 -0.372 0.000 0.786 109 Y N 1.218 121.234 120.300 -0.474 0.000 2.070 109 Y HA -0.220 4.330 4.550 -0.000 0.000 0.280 109 Y C 2.067 177.671 175.900 -0.493 0.000 1.148 109 Y CA 1.720 59.471 58.100 -0.582 0.000 1.125 109 Y CB -1.143 36.677 38.460 -1.067 0.000 0.975 109 Y HN -0.188 nan 8.280 nan 0.000 0.492 110 V N -0.697 118.888 119.914 -0.548 0.000 2.626 110 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 110 V C 2.249 178.162 176.094 -0.301 0.000 1.067 110 V CA 2.069 64.094 62.300 -0.459 0.000 1.081 110 V CB -0.963 30.692 31.823 -0.280 0.000 0.686 110 V HN 0.399 nan 8.190 nan 0.000 0.468 111 K N 0.695 120.938 120.400 -0.261 0.000 2.002 111 K HA -0.233 4.086 4.320 -0.000 0.000 0.209 111 K C 1.890 178.394 176.600 -0.161 0.000 1.048 111 K CA 2.276 58.460 56.287 -0.173 0.000 0.930 111 K CB -0.333 32.067 32.500 -0.167 0.000 0.714 111 K HN 0.505 nan 8.250 nan 0.000 0.438 112 D N 0.506 120.779 120.400 -0.213 0.000 2.117 112 D HA -0.155 4.484 4.640 -0.000 0.000 0.197 112 D C 1.791 177.998 176.300 -0.155 0.000 0.987 112 D CA 1.171 55.072 54.000 -0.166 0.000 0.829 112 D CB -0.072 40.621 40.800 -0.177 0.000 0.961 112 D HN 0.251 nan 8.370 nan 0.000 0.460 113 K N 0.396 120.621 120.400 -0.292 0.000 2.097 113 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 113 K C 1.971 178.545 176.600 -0.042 0.000 1.049 113 K CA 1.097 57.250 56.287 -0.222 0.000 0.933 113 K CB -0.017 32.225 32.500 -0.431 0.000 0.717 113 K HN 0.048 nan 8.250 nan 0.000 0.442 114 A N 1.377 124.170 122.820 -0.045 0.000 1.902 114 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 114 A C 1.784 179.446 177.584 0.131 0.000 1.181 114 A CA 1.667 53.754 52.037 0.083 0.000 0.623 114 A CB -0.437 18.584 19.000 0.035 0.000 0.818 114 A HN 0.451 nan 8.150 nan 0.000 0.443 115 E N -0.256 119.980 120.200 0.060 0.000 2.077 115 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 115 E C 1.947 178.639 176.600 0.153 0.000 0.989 115 E CA 1.441 57.885 56.400 0.073 0.000 0.800 115 E CB -0.211 29.497 29.700 0.015 0.000 0.746 115 E HN 0.749 nan 8.360 nan 0.000 0.452 116 E N 0.253 120.550 120.200 0.162 0.000 2.150 116 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 116 E C 1.628 178.442 176.600 0.356 0.000 0.985 116 E CA 0.719 57.259 56.400 0.234 0.000 0.814 116 E CB -0.149 29.663 29.700 0.186 0.000 0.752 116 E HN 0.432 nan 8.360 nan 0.000 0.466 117 W N 1.479 122.827 121.300 0.081 0.000 2.407 117 W HA -0.140 4.520 4.660 -0.000 0.000 0.305 117 W C 1.868 178.438 176.519 0.084 0.000 1.196 117 W CA 0.557 57.947 57.345 0.076 0.000 1.311 117 W CB 0.138 29.620 29.460 0.037 0.000 1.135 117 W HN -0.051 nan 8.180 nan 0.000 0.514 118 R N -0.521 120.043 120.500 0.107 0.000 2.075 118 R HA -0.215 4.125 4.340 -0.000 0.000 0.232 118 R C 2.104 178.418 176.300 0.022 0.000 1.126 118 R CA 1.556 57.609 56.100 -0.078 0.000 0.963 118 R CB -1.360 28.938 30.300 -0.003 0.000 0.858 118 R HN 0.282 nan 8.270 nan 0.000 0.435 119 Y N 2.224 122.540 120.300 0.025 0.000 2.242 119 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 119 Y C 2.155 178.123 175.900 0.112 0.000 1.137 119 Y CA 1.323 59.462 58.100 0.065 0.000 1.181 119 Y CB -0.478 38.040 38.460 0.096 0.000 0.989 119 Y HN -0.087 nan 8.280 nan 0.000 0.527 120 T N 0.264 114.839 114.554 0.035 0.000 2.684 120 T HA -0.224 4.125 4.350 -0.000 0.000 0.267 120 T C 1.763 176.346 174.700 -0.194 0.000 1.036 120 T CA 1.703 63.800 62.100 -0.006 0.000 1.148 120 T CB -0.513 68.559 68.868 0.341 0.000 0.863 120 T HN 0.530 nan 8.240 nan 0.000 0.436 121 D N 0.427 120.665 120.400 -0.271 0.000 2.144 121 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 121 D C 2.345 178.493 176.300 -0.253 0.000 0.984 121 D CA 0.988 54.780 54.000 -0.347 0.000 0.834 121 D CB 0.010 40.495 40.800 -0.526 0.000 0.955 121 D HN 0.222 nan 8.370 nan 0.000 0.465 122 R N -0.863 119.519 120.500 -0.197 0.000 2.075 122 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 122 R C 2.338 178.517 176.300 -0.203 0.000 1.126 122 R CA 1.108 57.130 56.100 -0.130 0.000 0.963 122 R CB -0.525 29.782 30.300 0.010 0.000 0.858 122 R HN 0.188 nan 8.270 nan 0.000 0.435 123 F N 0.934 120.565 119.950 -0.531 0.000 2.102 123 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 123 F C 1.574 177.059 175.800 -0.525 0.000 1.105 123 F CA 1.535 59.130 58.000 -0.675 0.000 1.239 123 F CB -0.320 37.887 39.000 -1.322 0.000 0.991 123 F HN -0.049 nan 8.300 nan 0.000 0.474 124 L N -0.002 120.774 121.223 -0.745 0.000 2.083 124 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 124 L C 2.538 179.216 176.870 -0.321 0.000 1.083 124 L CA 1.577 55.938 54.840 -0.798 0.000 0.752 124 L CB -0.890 40.719 42.059 -0.750 0.000 0.899 124 L HN 0.277 nan 8.230 nan 0.000 0.433 125 Q N -0.445 119.221 119.800 -0.223 0.000 2.167 125 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 125 Q C 2.291 178.225 176.000 -0.110 0.000 0.970 125 Q CA 1.348 57.094 55.803 -0.094 0.000 0.855 125 Q CB -0.274 28.410 28.738 -0.092 0.000 0.911 125 Q HN 0.607 nan 8.270 nan 0.000 0.438 126 G N -0.317 108.366 108.800 -0.195 0.000 2.408 126 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 126 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 126 G C 1.143 175.927 174.900 -0.194 0.000 1.156 126 G CA 0.289 45.288 45.100 -0.169 0.000 0.793 126 G HN 0.337 nan 8.290 nan 0.000 0.535 127 Y N 2.726 122.732 120.300 -0.491 0.000 2.145 127 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 127 Y C 3.181 178.996 175.900 -0.141 0.000 1.145 127 Y CA 2.199 60.041 58.100 -0.429 0.000 1.148 127 Y CB -0.104 37.893 38.460 -0.772 0.000 0.981 127 Y HN 0.310 nan 8.280 nan 0.000 0.507 128 S N 0.133 115.941 115.700 0.181 0.000 2.368 128 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 128 S C 2.173 176.747 174.600 -0.043 0.000 1.029 128 S CA 0.824 59.091 58.200 0.112 0.000 0.988 128 S CB -1.033 62.272 63.200 0.174 0.000 0.838 128 S HN 0.485 nan 8.310 nan 0.000 0.462 129 A N 1.448 124.237 122.820 -0.052 0.000 2.014 129 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 129 A C 1.855 179.383 177.584 -0.094 0.000 1.163 129 A CA 1.520 53.517 52.037 -0.067 0.000 0.652 129 A CB -0.726 18.240 19.000 -0.057 0.000 0.808 129 A HN 0.502 nan 8.150 nan 0.000 0.449 130 D N -1.300 119.018 120.400 -0.137 0.000 2.349 130 D HA 0.214 4.854 4.640 -0.000 0.000 0.215 130 D C 1.323 177.509 176.300 -0.190 0.000 1.016 130 D CA 0.995 54.902 54.000 -0.156 0.000 0.870 130 D CB -0.182 40.511 40.800 -0.179 0.000 0.917 130 D HN 0.461 nan 8.370 nan 0.000 0.524 131 G N 1.188 109.863 108.800 -0.207 0.000 2.258 131 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.274 131 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.274 131 G C 0.954 175.695 174.900 -0.264 0.000 1.021 131 G CA 0.689 45.671 45.100 -0.196 0.000 0.798 131 G HN 0.443 nan 8.290 nan 0.000 0.507 132 Q N -1.174 118.331 119.800 -0.490 0.000 2.439 132 Q HA 0.017 4.356 4.340 -0.000 0.000 0.211 132 Q C 2.531 178.333 176.000 -0.330 0.000 0.978 132 Q CA 1.045 56.542 55.803 -0.510 0.000 0.897 132 Q CB -0.053 28.185 28.738 -0.835 0.000 0.956 132 Q HN 0.686 nan 8.270 nan 0.000 0.483 133 I N 0.954 121.370 120.570 -0.257 0.000 2.567 133 I HA -0.235 3.935 4.170 -0.000 0.000 0.257 133 I C 1.795 177.933 176.117 0.035 0.000 1.184 133 I CA 1.209 62.536 61.300 0.044 0.000 1.451 133 I CB -0.056 37.995 38.000 0.085 0.000 1.089 133 I HN 0.016 nan 8.210 nan 0.000 0.441 134 R N 0.544 121.030 120.500 -0.024 0.000 2.117 134 R HA -0.111 4.229 4.340 -0.000 0.000 0.243 134 R C 1.883 178.201 176.300 0.029 0.000 1.143 134 R CA 1.473 57.572 56.100 -0.001 0.000 0.968 134 R CB -0.594 29.691 30.300 -0.027 0.000 0.863 134 R HN 0.463 nan 8.270 nan 0.000 0.444 135 A N 0.387 123.224 122.820 0.029 0.000 2.337 135 A HA 0.128 4.448 4.320 -0.000 0.000 0.227 135 A C 0.680 178.324 177.584 0.100 0.000 1.259 135 A CA -0.272 51.795 52.037 0.050 0.000 0.870 135 A CB -0.128 18.887 19.000 0.025 0.000 0.927 135 A HN 0.177 nan 8.150 nan 0.000 0.497 136 M N 1.441 121.126 119.600 0.141 0.000 2.146 136 M HA 0.152 4.632 4.480 -0.000 0.000 0.357 136 M C -0.030 176.409 176.300 0.232 0.000 1.261 136 M CA -0.478 54.951 55.300 0.214 0.000 1.106 136 M CB 0.415 33.178 32.600 0.272 0.000 1.612 136 M HN 0.373 nan 8.290 nan 0.000 0.470 137 N N 6.288 125.160 118.700 0.286 0.000 2.411 137 N HA 0.012 4.752 4.740 -0.000 0.000 0.265 137 N C -2.157 173.540 175.510 0.311 0.000 1.266 137 N CA -0.737 52.499 53.050 0.311 0.000 0.889 137 N CB 1.045 39.807 38.487 0.459 0.000 1.069 137 N HN 0.452 nan 8.380 nan 0.000 0.476 138 P HA -0.092 nan 4.420 nan 0.000 0.215 138 P C 1.093 178.525 177.300 0.219 0.000 1.153 138 P CA 1.564 64.789 63.100 0.208 0.000 0.853 138 P CB 0.191 31.986 31.700 0.158 0.000 0.788 139 T N -1.492 113.200 114.554 0.230 0.000 2.737 139 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 139 T C 1.428 176.299 174.700 0.285 0.000 1.038 139 T CA 0.908 63.145 62.100 0.228 0.000 1.144 139 T CB -0.941 68.073 68.868 0.243 0.000 0.866 139 T HN 0.282 nan 8.240 nan 0.000 0.434 140 W N 2.910 124.255 121.300 0.075 0.000 2.338 140 W HA -0.165 4.494 4.660 -0.000 0.000 0.304 140 W C 2.379 179.036 176.519 0.230 0.000 1.212 140 W CA 1.380 58.736 57.345 0.017 0.000 1.264 140 W CB -0.368 28.874 29.460 -0.364 0.000 1.142 140 W HN 0.172 nan 8.180 nan 0.000 0.512 141 R N 0.587 121.226 120.500 0.231 0.000 2.070 141 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 141 R C 1.821 178.251 176.300 0.217 0.000 1.138 141 R CA 2.322 58.544 56.100 0.204 0.000 0.936 141 R CB -0.765 29.701 30.300 0.277 0.000 0.839 141 R HN 0.006 nan 8.270 nan 0.000 0.429 142 D N -0.348 120.172 120.400 0.199 0.000 2.183 142 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 142 D C 1.635 177.921 176.300 -0.024 0.000 0.969 142 D CA 1.131 55.198 54.000 0.111 0.000 0.842 142 D CB 0.046 40.893 40.800 0.078 0.000 0.957 142 D HN 0.513 nan 8.370 nan 0.000 0.484 143 E N -0.573 119.603 120.200 -0.041 0.000 2.083 143 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 143 E C 1.724 178.150 176.600 -0.291 0.000 0.950 143 E CA 0.102 56.375 56.400 -0.211 0.000 0.849 143 E CB -0.035 29.504 29.700 -0.268 0.000 0.827 143 E HN 0.052 nan 8.360 nan 0.000 0.465 144 F N 0.808 120.709 119.950 -0.082 0.000 2.234 144 F HA -0.052 4.475 4.527 -0.000 0.000 0.296 144 F C 2.169 177.924 175.800 -0.074 0.000 1.089 144 F CA 0.363 58.297 58.000 -0.109 0.000 1.343 144 F CB -0.008 38.526 39.000 -0.776 0.000 1.040 144 F HN 0.153 nan 8.300 nan 0.000 0.498 145 I N -0.007 120.498 120.570 -0.107 0.000 2.235 145 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 145 I C 2.325 178.576 176.117 0.224 0.000 1.085 145 I CA 1.154 62.512 61.300 0.098 0.000 1.378 145 I CB -1.514 36.535 38.000 0.082 0.000 1.076 145 I HN 0.256 nan 8.210 nan 0.000 0.415 146 N N 1.113 119.921 118.700 0.180 0.000 2.058 146 N HA -0.238 4.501 4.740 -0.000 0.000 0.191 146 N C 2.165 177.661 175.510 -0.024 0.000 1.037 146 N CA 1.559 54.676 53.050 0.111 0.000 0.848 146 N CB 0.287 38.713 38.487 -0.102 0.000 1.021 146 N HN 0.306 nan 8.380 nan 0.000 0.422 147 R N -0.933 119.487 120.500 -0.134 0.000 2.055 147 R HA -0.044 4.295 4.340 -0.000 0.000 0.221 147 R C 1.984 178.161 176.300 -0.205 0.000 1.154 147 R CA 0.854 56.776 56.100 -0.297 0.000 0.975 147 R CB -0.338 29.582 30.300 -0.633 0.000 0.869 147 R HN 0.250 nan 8.270 nan 0.000 0.437 148 Y N -0.950 119.473 120.300 0.205 0.000 2.243 148 Y HA -0.143 4.407 4.550 -0.000 0.000 0.293 148 Y C 2.230 178.469 175.900 0.565 0.000 1.124 148 Y CA 0.962 59.349 58.100 0.478 0.000 1.159 148 Y CB -0.354 38.390 38.460 0.473 0.000 1.008 148 Y HN 0.291 nan 8.280 nan 0.000 0.527 149 W N 1.038 122.454 121.300 0.194 0.000 2.409 149 W HA -0.096 4.564 4.660 -0.000 0.000 0.299 149 W C 2.061 178.552 176.519 -0.046 0.000 1.203 149 W CA 1.154 58.307 57.345 -0.321 0.000 1.298 149 W CB -0.400 28.776 29.460 -0.474 0.000 1.127 149 W HN 0.159 nan 8.180 nan 0.000 0.528 150 G N 1.006 109.827 108.800 0.035 0.000 2.446 150 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 150 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 150 G C 1.631 176.494 174.900 -0.061 0.000 1.168 150 G CA 1.778 46.824 45.100 -0.090 0.000 0.771 150 G HN 0.373 nan 8.290 nan 0.000 0.551 151 A N 0.162 123.025 122.820 0.071 0.000 1.978 151 A HA 0.029 4.348 4.320 -0.000 0.000 0.220 151 A C 2.145 179.632 177.584 -0.161 0.000 1.170 151 A CA 1.517 53.614 52.037 0.100 0.000 0.636 151 A CB -0.555 18.557 19.000 0.188 0.000 0.810 151 A HN 0.399 nan 8.150 nan 0.000 0.448 152 F N 1.129 120.832 119.950 -0.412 0.000 2.333 152 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 152 F C 1.784 177.214 175.800 -0.617 0.000 1.083 152 F CA 1.226 58.916 58.000 -0.516 0.000 1.395 152 F CB -0.276 38.493 39.000 -0.385 0.000 1.056 152 F HN 0.299 nan 8.300 nan 0.000 0.529 153 L N -1.613 119.212 121.223 -0.665 0.000 2.131 153 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 153 L C 1.854 178.178 176.870 -0.909 0.000 1.092 153 L CA 1.797 56.158 54.840 -0.799 0.000 0.759 153 L CB -1.955 39.629 42.059 -0.792 0.000 0.903 153 L HN 0.001 nan 8.230 nan 0.000 0.435 154 F N 0.605 119.999 119.950 -0.926 0.000 2.234 154 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 154 F C 2.625 177.709 175.800 -1.193 0.000 1.087 154 F CA 1.471 58.800 58.000 -1.118 0.000 1.340 154 F CB -0.856 37.046 39.000 -1.830 0.000 1.031 154 F HN 0.349 nan 8.300 nan 0.000 0.500 155 N N 0.740 118.675 118.700 -1.275 0.000 2.080 155 N HA -0.182 4.558 4.740 -0.000 0.000 0.189 155 N C 1.739 176.966 175.510 -0.472 0.000 1.036 155 N CA 1.508 54.118 53.050 -0.734 0.000 0.846 155 N CB -0.022 38.084 38.487 -0.635 0.000 1.015 155 N HN 0.192 nan 8.380 nan 0.000 0.423 156 E N 0.069 119.864 120.200 -0.674 0.000 2.110 156 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 156 E C 1.743 178.209 176.600 -0.225 0.000 0.988 156 E CA 0.690 56.853 56.400 -0.394 0.000 0.804 156 E CB -0.638 28.807 29.700 -0.425 0.000 0.745 156 E HN 0.543 nan 8.360 nan 0.000 0.458 157 Y N 1.395 121.452 120.300 -0.404 0.000 2.242 157 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 157 Y C 2.335 178.117 175.900 -0.197 0.000 1.137 157 Y CA 1.719 59.649 58.100 -0.283 0.000 1.181 157 Y CB -0.572 37.646 38.460 -0.403 0.000 0.989 157 Y HN 0.013 nan 8.280 nan 0.000 0.527 158 G N 0.265 108.910 108.800 -0.258 0.000 2.402 158 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 158 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 158 G C 1.671 176.338 174.900 -0.388 0.000 1.162 158 G CA 1.055 45.974 45.100 -0.302 0.000 0.777 158 G HN 0.441 nan 8.290 nan 0.000 0.539 159 L N -0.373 120.735 121.223 -0.192 0.000 2.141 159 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 159 L C 2.576 179.417 176.870 -0.048 0.000 1.094 159 L CA 0.990 55.766 54.840 -0.107 0.000 0.763 159 L CB -0.515 41.552 42.059 0.013 0.000 0.908 159 L HN 0.298 nan 8.230 nan 0.000 0.437 160 F N 1.672 121.463 119.950 -0.266 0.000 2.046 160 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 160 F C 2.045 177.640 175.800 -0.342 0.000 1.123 160 F CA 2.044 59.879 58.000 -0.273 0.000 1.199 160 F CB -0.749 38.019 39.000 -0.387 0.000 0.972 160 F HN 0.039 nan 8.300 nan 0.000 0.474 161 N N 0.214 118.112 118.700 -1.337 0.000 2.348 161 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 161 N C 1.819 176.604 175.510 -1.208 0.000 1.019 161 N CA 0.852 52.901 53.050 -1.668 0.000 0.880 161 N CB -0.326 36.702 38.487 -2.432 0.000 0.965 161 N HN 0.468 nan 8.380 nan 0.000 0.437 162 A N -0.112 122.219 122.820 -0.814 0.000 2.121 162 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 162 A C 1.122 178.493 177.584 -0.354 0.000 1.154 162 A CA 1.195 52.974 52.037 -0.431 0.000 0.679 162 A CB -0.485 18.312 19.000 -0.338 0.000 0.795 162 A HN 0.369 nan 8.150 nan 0.000 0.458 163 H N -0.422 118.434 119.070 -0.357 0.000 2.548 163 H HA 0.033 4.589 4.556 -0.000 0.000 0.265 163 H C 2.415 177.612 175.328 -0.219 0.000 0.969 163 H CA 0.809 56.741 56.048 -0.194 0.000 1.155 163 H CB 0.120 29.813 29.762 -0.115 0.000 1.394 163 H HN 0.654 nan 8.280 nan 0.000 0.570 164 S N 0.160 115.727 115.700 -0.222 0.000 2.359 164 S HA -0.315 4.155 4.470 -0.000 0.000 0.224 164 S C 2.078 176.626 174.600 -0.086 0.000 1.035 164 S CA 1.572 59.669 58.200 -0.172 0.000 1.018 164 S CB -0.171 62.915 63.200 -0.190 0.000 0.876 164 S HN 0.568 nan 8.310 nan 0.000 0.448 165 Q N 1.333 121.092 119.800 -0.069 0.000 2.119 165 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 165 Q C 2.254 178.236 176.000 -0.030 0.000 0.972 165 Q CA 1.400 57.181 55.803 -0.037 0.000 0.847 165 Q CB -0.839 27.878 28.738 -0.035 0.000 0.903 165 Q HN 0.721 nan 8.270 nan 0.000 0.433 166 G N 0.187 108.983 108.800 -0.007 0.000 2.408 166 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 166 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 166 G C 1.429 176.226 174.900 -0.172 0.000 1.150 166 G CA 0.715 45.802 45.100 -0.022 0.000 0.776 166 G HN 0.471 nan 8.290 nan 0.000 0.542 167 A N 0.646 123.403 122.820 -0.105 0.000 1.972 167 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 167 A C 2.311 179.825 177.584 -0.116 0.000 1.169 167 A CA 2.145 54.108 52.037 -0.123 0.000 0.635 167 A CB -0.275 18.678 19.000 -0.078 0.000 0.810 167 A HN 0.350 nan 8.150 nan 0.000 0.446 168 R N -0.281 120.163 120.500 -0.093 0.000 2.112 168 R HA 0.056 4.396 4.340 -0.000 0.000 0.216 168 R C 1.315 177.610 176.300 -0.008 0.000 1.080 168 R CA 1.487 57.560 56.100 -0.044 0.000 0.996 168 R CB -0.146 30.131 30.300 -0.039 0.000 0.902 168 R HN 0.401 nan 8.270 nan 0.000 0.449 169 E N 0.581 120.673 120.200 -0.179 0.000 2.452 169 E HA 0.247 4.597 4.350 -0.000 0.000 0.197 169 E C 0.085 176.087 176.600 -0.998 0.000 1.022 169 E CA 0.492 56.702 56.400 -0.317 0.000 0.890 169 E CB 0.197 29.747 29.700 -0.250 0.000 0.918 169 E HN 0.330 nan 8.360 nan 0.000 0.496 170 A N 1.592 123.639 122.820 -1.287 0.000 2.603 170 A HA -0.050 4.270 4.320 -0.000 0.000 0.235 170 A C 1.007 177.729 177.584 -1.438 0.000 1.035 170 A CA 0.334 51.229 52.037 -1.904 0.000 0.755 170 A CB -0.048 18.296 19.000 -1.094 0.000 0.954 170 A HN 0.242 nan 8.150 nan 0.000 0.511 171 L N 2.110 122.493 121.223 -1.399 0.000 2.627 171 L HA 0.132 4.472 4.340 -0.000 0.000 0.232 171 L C 0.780 177.075 176.870 -0.958 0.000 1.150 171 L CA 0.683 54.870 54.840 -1.087 0.000 0.917 171 L CB -0.895 40.410 42.059 -1.256 0.000 1.104 171 L HN 0.866 nan 8.230 nan 0.000 0.445 172 S N -3.518 111.657 115.700 -0.875 0.000 2.587 172 S HA 0.200 4.670 4.470 -0.000 0.000 0.269 172 S C -0.057 174.216 174.600 -0.545 0.000 1.154 172 S CA -0.616 57.076 58.200 -0.846 0.000 0.824 172 S CB 1.417 64.056 63.200 -0.934 0.000 1.118 172 S HN 0.153 nan 8.310 nan 0.000 0.462 173 D N 1.541 121.743 120.400 -0.330 0.000 2.084 173 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 173 D C 2.143 178.322 176.300 -0.202 0.000 0.990 173 D CA 1.574 55.443 54.000 -0.219 0.000 0.826 173 D CB -0.897 39.848 40.800 -0.091 0.000 0.971 173 D HN 0.602 nan 8.370 nan 0.000 0.453 174 V N -0.068 119.765 119.914 -0.135 0.000 2.392 174 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 174 V C 2.438 178.549 176.094 0.029 0.000 1.059 174 V CA 2.284 64.559 62.300 -0.042 0.000 1.051 174 V CB -1.872 29.951 31.823 -0.000 0.000 0.658 174 V HN 0.476 nan 8.190 nan 0.000 0.455 175 T N -0.690 113.822 114.554 -0.070 0.000 2.896 175 T HA -0.167 4.183 4.350 -0.000 0.000 0.263 175 T C 2.043 176.534 174.700 -0.349 0.000 1.050 175 T CA 1.317 63.315 62.100 -0.171 0.000 1.140 175 T CB -0.467 68.333 68.868 -0.114 0.000 0.877 175 T HN 0.573 nan 8.240 nan 0.000 0.457 176 R N 0.956 121.222 120.500 -0.390 0.000 2.081 176 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 176 R C 2.209 178.237 176.300 -0.454 0.000 1.131 176 R CA 1.424 57.276 56.100 -0.414 0.000 0.960 176 R CB -0.703 29.364 30.300 -0.388 0.000 0.856 176 R HN 0.337 nan 8.270 nan 0.000 0.436 177 V N 0.417 120.050 119.914 -0.467 0.000 2.358 177 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 177 V C 2.291 177.800 176.094 -0.975 0.000 1.047 177 V CA 2.059 63.926 62.300 -0.722 0.000 1.035 177 V CB -0.331 31.179 31.823 -0.522 0.000 0.658 177 V HN 0.376 nan 8.190 nan 0.000 0.452 178 S N -0.095 115.197 115.700 -0.679 0.000 2.368 178 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 178 S C 1.885 175.616 174.600 -1.449 0.000 1.030 178 S CA 1.341 59.022 58.200 -0.864 0.000 0.999 178 S CB -0.357 62.489 63.200 -0.590 0.000 0.844 178 S HN 0.353 nan 8.310 nan 0.000 0.459 179 L N 1.681 122.241 121.223 -1.104 0.000 2.046 179 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 179 L C 2.492 179.194 176.870 -0.280 0.000 1.077 179 L CA 1.766 56.223 54.840 -0.639 0.000 0.747 179 L CB -1.155 40.737 42.059 -0.279 0.000 0.896 179 L HN 0.286 nan 8.230 nan 0.000 0.432 180 A N -1.239 121.363 122.820 -0.364 0.000 1.902 180 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 180 A C 2.298 179.865 177.584 -0.029 0.000 1.181 180 A CA 1.785 53.700 52.037 -0.203 0.000 0.623 180 A CB -0.999 17.812 19.000 -0.315 0.000 0.818 180 A HN 0.465 nan 8.150 nan 0.000 0.443 181 F N -2.095 117.636 119.950 -0.365 0.000 2.325 181 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 181 F C 2.233 178.024 175.800 -0.015 0.000 1.090 181 F CA -0.079 57.685 58.000 -0.393 0.000 1.392 181 F CB -0.182 38.410 39.000 -0.680 0.000 1.053 181 F HN 0.348 nan 8.300 nan 0.000 0.521 182 W N 0.648 121.983 121.300 0.058 0.000 2.409 182 W HA 0.019 4.679 4.660 -0.000 0.000 0.299 182 W C 2.494 178.931 176.519 -0.137 0.000 1.203 182 W CA 1.011 58.346 57.345 -0.017 0.000 1.298 182 W CB -1.714 27.728 29.460 -0.030 0.000 1.127 182 W HN -0.049 nan 8.180 nan 0.000 0.528 183 G N -0.575 108.135 108.800 -0.150 0.000 2.402 183 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 183 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 183 G C 1.459 176.488 174.900 0.214 0.000 1.162 183 G CA 0.520 45.425 45.100 -0.324 0.000 0.777 183 G HN 0.112 nan 8.290 nan 0.000 0.539 184 F N 1.776 121.788 119.950 0.102 0.000 2.216 184 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 184 F C 2.089 177.907 175.800 0.029 0.000 1.085 184 F CA 1.382 59.441 58.000 0.099 0.000 1.326 184 F CB -0.005 39.089 39.000 0.155 0.000 1.027 184 F HN 0.082 nan 8.300 nan 0.000 0.497 185 D N -0.288 120.204 120.400 0.153 0.000 2.219 185 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 185 D C 2.208 178.545 176.300 0.061 0.000 0.970 185 D CA 0.776 54.773 54.000 -0.004 0.000 0.851 185 D CB -0.039 40.759 40.800 -0.003 0.000 0.943 185 D HN 0.100 nan 8.370 nan 0.000 0.488 186 K N 0.333 120.776 120.400 0.071 0.000 2.062 186 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 186 K C 2.057 178.590 176.600 -0.112 0.000 1.051 186 K CA 0.199 56.519 56.287 0.054 0.000 0.941 186 K CB -0.443 32.123 32.500 0.111 0.000 0.719 186 K HN 0.200 nan 8.250 nan 0.000 0.440 187 I N 2.210 122.602 120.570 -0.296 0.000 2.394 187 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 187 I C 1.820 177.650 176.117 -0.478 0.000 1.136 187 I CA 1.529 62.464 61.300 -0.608 0.000 1.425 187 I CB -0.344 36.899 38.000 -1.262 0.000 1.079 187 I HN 0.088 nan 8.210 nan 0.000 0.425 188 D N 0.519 120.660 120.400 -0.432 0.000 2.097 188 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 188 D C 2.181 178.385 176.300 -0.160 0.000 0.989 188 D CA 1.807 55.609 54.000 -0.330 0.000 0.827 188 D CB -0.217 40.435 40.800 -0.246 0.000 0.966 188 D HN 0.482 nan 8.370 nan 0.000 0.456 189 I N 0.612 121.152 120.570 -0.051 0.000 2.179 189 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 189 I C 2.571 178.577 176.117 -0.185 0.000 1.088 189 I CA 1.128 62.412 61.300 -0.027 0.000 1.357 189 I CB -0.354 37.682 38.000 0.060 0.000 1.051 189 I HN 0.000 nan 8.210 nan 0.000 0.409 190 A N 0.269 122.927 122.820 -0.269 0.000 1.908 190 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 190 A C 2.249 179.595 177.584 -0.398 0.000 1.181 190 A CA 1.776 53.578 52.037 -0.393 0.000 0.627 190 A CB -0.655 18.113 19.000 -0.386 0.000 0.818 190 A HN 0.513 nan 8.150 nan 0.000 0.445 191 Q N -1.427 118.162 119.800 -0.351 0.000 2.230 191 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 191 Q C 1.946 177.775 176.000 -0.284 0.000 0.963 191 Q CA 1.092 56.696 55.803 -0.331 0.000 0.866 191 Q CB -0.164 28.365 28.738 -0.348 0.000 0.931 191 Q HN 0.533 nan 8.270 nan 0.000 0.452 192 M N -0.175 119.278 119.600 -0.245 0.000 2.349 192 M HA -0.034 4.446 4.480 -0.000 0.000 0.266 192 M C 1.964 178.008 176.300 -0.428 0.000 1.076 192 M CA 1.125 56.271 55.300 -0.258 0.000 1.126 192 M CB -0.387 32.200 32.600 -0.021 0.000 1.392 192 M HN 0.249 nan 8.290 nan 0.000 0.440 193 I N -0.193 120.169 120.570 -0.346 0.000 2.252 193 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 193 I C 2.550 178.484 176.117 -0.306 0.000 1.102 193 I CA 1.066 62.141 61.300 -0.376 0.000 1.385 193 I CB -0.338 37.263 38.000 -0.665 0.000 1.064 193 I HN 0.258 nan 8.210 nan 0.000 0.414 194 Q N 1.263 120.879 119.800 -0.307 0.000 2.119 194 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 194 Q C 2.061 177.969 176.000 -0.153 0.000 0.972 194 Q CA 1.540 57.213 55.803 -0.217 0.000 0.847 194 Q CB -0.414 28.175 28.738 -0.248 0.000 0.903 194 Q HN 0.455 nan 8.270 nan 0.000 0.433 195 L N 0.547 121.649 121.223 -0.201 0.000 2.012 195 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 195 L C 2.319 179.114 176.870 -0.126 0.000 1.073 195 L CA 2.343 57.105 54.840 -0.130 0.000 0.748 195 L CB -0.457 41.525 42.059 -0.129 0.000 0.891 195 L HN 0.431 nan 8.230 nan 0.000 0.431 196 E N -0.628 119.377 120.200 -0.325 0.000 2.077 196 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 196 E C 2.300 178.912 176.600 0.020 0.000 0.989 196 E CA 1.186 57.480 56.400 -0.176 0.000 0.800 196 E CB -0.051 29.508 29.700 -0.235 0.000 0.746 196 E HN 0.476 nan 8.360 nan 0.000 0.452 197 R N -0.382 120.136 120.500 0.030 0.000 2.096 197 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 197 R C 2.507 178.889 176.300 0.136 0.000 1.127 197 R CA 1.055 57.249 56.100 0.158 0.000 0.968 197 R CB -0.390 30.038 30.300 0.212 0.000 0.861 197 R HN 0.252 nan 8.270 nan 0.000 0.440 198 G N 0.587 109.440 108.800 0.089 0.000 2.408 198 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 198 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 198 G C 1.194 176.148 174.900 0.091 0.000 1.150 198 G CA 0.198 45.353 45.100 0.092 0.000 0.776 198 G HN 0.233 nan 8.290 nan 0.000 0.542 199 F N 1.289 121.203 119.950 -0.060 0.000 2.075 199 F HA 0.059 4.586 4.527 -0.000 0.000 0.297 199 F C 2.442 178.159 175.800 -0.138 0.000 1.113 199 F CA 1.104 59.063 58.000 -0.068 0.000 1.218 199 F CB -0.338 38.636 39.000 -0.044 0.000 0.984 199 F HN 0.029 nan 8.300 nan 0.000 0.472 200 L N -0.039 121.021 121.223 -0.271 0.000 2.127 200 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 200 L C 2.692 179.205 176.870 -0.595 0.000 1.089 200 L CA 1.125 55.584 54.840 -0.635 0.000 0.757 200 L CB -1.094 40.283 42.059 -1.137 0.000 0.899 200 L HN 0.275 nan 8.230 nan 0.000 0.434 201 A N -0.293 122.346 122.820 -0.303 0.000 2.015 201 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 201 A C 2.303 179.860 177.584 -0.045 0.000 1.163 201 A CA 1.351 53.417 52.037 0.049 0.000 0.646 201 A CB -0.204 18.922 19.000 0.211 0.000 0.806 201 A HN 0.337 nan 8.150 nan 0.000 0.448 202 K N -0.417 119.892 120.400 -0.153 0.000 2.186 202 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 202 K C 1.565 178.037 176.600 -0.213 0.000 1.052 202 K CA 1.340 57.533 56.287 -0.156 0.000 0.965 202 K CB -0.122 32.285 32.500 -0.154 0.000 0.746 202 K HN 0.770 nan 8.250 nan 0.000 0.457 203 I N -2.387 117.974 120.570 -0.349 0.000 3.956 203 I HA 0.141 4.311 4.170 -0.000 0.000 0.333 203 I C -0.265 175.746 176.117 -0.176 0.000 1.302 203 I CA -0.216 60.907 61.300 -0.294 0.000 1.122 203 I CB 0.818 38.554 38.000 -0.441 0.000 1.013 203 I HN -0.323 nan 8.210 nan 0.000 0.405 204 V N 2.863 122.693 119.914 -0.140 0.000 2.447 204 V HA 0.436 4.556 4.120 -0.000 0.000 0.292 204 V C -2.458 173.658 176.094 0.037 0.000 1.021 204 V CA -1.449 60.827 62.300 -0.039 0.000 0.850 204 V CB 1.260 33.065 31.823 -0.031 0.000 1.005 204 V HN 0.041 nan 8.190 nan 0.000 0.426 205 P HA 0.272 nan 4.420 nan 0.000 0.263 205 P C 1.054 178.398 177.300 0.072 0.000 1.195 205 P CA 1.395 64.519 63.100 0.041 0.000 0.762 205 P CB 0.719 32.432 31.700 0.022 0.000 0.799 206 G N 2.700 111.542 108.800 0.071 0.000 2.217 206 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 206 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 206 G C 0.049 174.998 174.900 0.083 0.000 0.990 206 G CA -0.523 44.613 45.100 0.061 0.000 0.627 206 G HN 0.531 nan 8.290 nan 0.000 0.522 207 F N 2.607 122.551 119.950 -0.011 0.000 2.472 207 F HA 0.528 5.055 4.527 -0.000 0.000 0.364 207 F C 0.265 176.057 175.800 -0.014 0.000 1.090 207 F CA -0.437 57.558 58.000 -0.009 0.000 1.188 207 F CB 0.840 39.836 39.000 -0.006 0.000 1.105 207 F HN 0.048 nan 8.300 nan 0.000 0.536 208 D N 5.116 125.357 120.400 -0.265 0.000 2.317 208 D HA 0.079 4.719 4.640 -0.000 0.000 0.234 208 D C 0.685 176.917 176.300 -0.113 0.000 1.112 208 D CA -0.345 53.578 54.000 -0.129 0.000 0.840 208 D CB 0.954 41.661 40.800 -0.155 0.000 1.078 208 D HN 0.737 nan 8.370 nan 0.000 0.486 209 E N 1.730 121.980 120.200 0.083 0.000 2.511 209 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 209 E C 0.544 177.157 176.600 0.022 0.000 1.066 209 E CA -0.292 56.180 56.400 0.120 0.000 0.871 209 E CB 0.105 29.887 29.700 0.137 0.000 0.863 209 E HN 0.209 nan 8.360 nan 0.000 0.520 210 S N 1.045 116.733 115.700 -0.019 0.000 2.558 210 S HA -0.054 4.416 4.470 -0.000 0.000 0.291 210 S C 1.207 175.789 174.600 -0.029 0.000 1.306 210 S CA 0.472 58.655 58.200 -0.028 0.000 1.056 210 S CB 0.884 64.060 63.200 -0.040 0.000 0.836 210 S HN 0.430 nan 8.310 nan 0.000 0.504 211 T N 2.472 117.021 114.554 -0.010 0.000 3.129 211 T HA 0.240 4.590 4.350 -0.000 0.000 0.251 211 T C 1.840 176.559 174.700 0.033 0.000 1.117 211 T CA 0.468 62.587 62.100 0.032 0.000 1.034 211 T CB -0.357 68.554 68.868 0.073 0.000 0.968 211 T HN 0.725 nan 8.240 nan 0.000 0.526 212 A N 1.656 124.469 122.820 -0.012 0.000 1.903 212 A HA -0.066 4.253 4.320 -0.000 0.000 0.219 212 A C 2.506 180.054 177.584 -0.060 0.000 1.191 212 A CA 2.030 54.045 52.037 -0.035 0.000 0.638 212 A CB -1.250 17.724 19.000 -0.044 0.000 0.823 212 A HN 0.427 nan 8.150 nan 0.000 0.451 213 V N 0.277 120.146 119.914 -0.076 0.000 2.307 213 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 213 V C -0.136 175.900 176.094 -0.097 0.000 1.045 213 V CA 2.381 64.619 62.300 -0.103 0.000 1.024 213 V CB -1.434 30.304 31.823 -0.143 0.000 0.651 213 V HN 0.398 nan 8.190 nan 0.000 0.449 214 P HA -0.157 nan 4.420 nan 0.000 0.217 214 P C 1.638 178.900 177.300 -0.064 0.000 1.150 214 P CA 1.394 64.495 63.100 0.001 0.000 0.832 214 P CB 0.014 31.776 31.700 0.102 0.000 0.787 215 K N -0.161 120.139 120.400 -0.165 0.000 2.097 215 K HA -0.055 4.264 4.320 -0.000 0.000 0.205 215 K C 1.982 178.412 176.600 -0.283 0.000 1.050 215 K CA 1.272 57.218 56.287 -0.569 0.000 0.938 215 K CB -0.524 31.753 32.500 -0.372 0.000 0.718 215 K HN -0.050 nan 8.250 nan 0.000 0.442 216 A N 0.856 123.588 122.820 -0.147 0.000 1.969 216 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 216 A C 1.912 179.459 177.584 -0.062 0.000 1.169 216 A CA 1.688 53.667 52.037 -0.096 0.000 0.635 216 A CB -0.417 18.536 19.000 -0.079 0.000 0.810 216 A HN 0.430 nan 8.150 nan 0.000 0.445 217 E N -0.496 119.679 120.200 -0.042 0.000 2.047 217 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 217 E C 1.829 178.516 176.600 0.146 0.000 0.987 217 E CA 1.331 57.756 56.400 0.042 0.000 0.799 217 E CB -0.459 29.254 29.700 0.023 0.000 0.752 217 E HN 0.719 nan 8.360 nan 0.000 0.449 218 W N 1.143 122.367 121.300 -0.128 0.000 2.355 218 W HA -0.195 4.465 4.660 -0.000 0.000 0.309 218 W C 1.812 178.269 176.519 -0.104 0.000 1.206 218 W CA 2.716 59.977 57.345 -0.140 0.000 1.284 218 W CB -0.595 28.608 29.460 -0.429 0.000 1.145 218 W HN 0.285 nan 8.180 nan 0.000 0.502 219 T N -1.550 112.909 114.554 -0.157 0.000 2.985 219 T HA -0.083 4.266 4.350 -0.000 0.000 0.266 219 T C 0.955 175.558 174.700 -0.162 0.000 1.076 219 T CA 1.512 63.486 62.100 -0.210 0.000 1.135 219 T CB -0.427 68.377 68.868 -0.108 0.000 0.890 219 T HN 0.121 nan 8.240 nan 0.000 0.480 220 N N 0.275 118.913 118.700 -0.102 0.000 2.145 220 N HA 0.340 5.080 4.740 -0.000 0.000 0.219 220 N C 0.778 176.266 175.510 -0.037 0.000 1.266 220 N CA 0.024 53.032 53.050 -0.070 0.000 0.902 220 N CB 0.818 39.273 38.487 -0.055 0.000 1.078 220 N HN 0.503 nan 8.380 nan 0.000 0.513 221 G N 0.064 108.862 108.800 -0.003 0.000 2.621 221 G HA2 0.093 4.052 3.960 -0.000 0.000 0.271 221 G HA3 0.093 4.052 3.960 -0.000 0.000 0.271 221 G C 0.542 175.466 174.900 0.039 0.000 1.236 221 G CA -0.124 45.005 45.100 0.049 0.000 0.958 221 G HN -0.015 nan 8.290 nan 0.000 0.512 222 E N -0.722 119.508 120.200 0.051 0.000 2.162 222 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 222 E C 2.884 179.502 176.600 0.030 0.000 0.953 222 E CA 0.172 56.587 56.400 0.025 0.000 0.849 222 E CB -0.376 29.330 29.700 0.010 0.000 0.810 222 E HN 0.201 nan 8.360 nan 0.000 0.470 223 V N 0.722 120.650 119.914 0.023 0.000 2.380 223 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 223 V C 1.479 177.558 176.094 -0.025 0.000 1.063 223 V CA 1.772 64.016 62.300 -0.093 0.000 1.055 223 V CB -0.508 31.170 31.823 -0.243 0.000 0.657 223 V HN 0.295 nan 8.190 nan 0.000 0.455 224 Y N -1.275 119.160 120.300 0.225 0.000 2.507 224 Y HA 0.203 4.753 4.550 -0.000 0.000 0.254 224 Y C 1.983 177.826 175.900 -0.096 0.000 1.171 224 Y CA -0.080 58.153 58.100 0.222 0.000 1.238 224 Y CB 0.151 38.844 38.460 0.389 0.000 1.148 224 Y HN 0.109 nan 8.280 nan 0.000 0.525 225 K N 0.352 120.768 120.400 0.027 0.000 1.987 225 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 225 K C 2.026 178.554 176.600 -0.120 0.000 1.051 225 K CA 2.102 58.330 56.287 -0.098 0.000 0.942 225 K CB -0.178 32.287 32.500 -0.057 0.000 0.722 225 K HN 0.126 nan 8.250 nan 0.000 0.444 226 S N 0.235 115.904 115.700 -0.052 0.000 2.399 226 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 226 S C 1.872 176.416 174.600 -0.093 0.000 1.022 226 S CA 0.990 59.155 58.200 -0.058 0.000 0.983 226 S CB -0.213 62.976 63.200 -0.018 0.000 0.803 226 S HN 0.523 nan 8.310 nan 0.000 0.480 227 A N 2.008 124.766 122.820 -0.103 0.000 1.858 227 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 227 A C 2.067 179.603 177.584 -0.080 0.000 1.190 227 A CA 1.729 53.685 52.037 -0.136 0.000 0.617 227 A CB -0.604 18.413 19.000 0.028 0.000 0.827 227 A HN 0.467 nan 8.150 nan 0.000 0.443 228 R N -0.314 119.970 120.500 -0.361 0.000 2.081 228 R HA -0.073 4.266 4.340 -0.000 0.000 0.235 228 R C 1.980 178.166 176.300 -0.190 0.000 1.131 228 R CA 1.557 57.342 56.100 -0.525 0.000 0.960 228 R CB -0.433 29.177 30.300 -1.150 0.000 0.856 228 R HN 0.521 nan 8.270 nan 0.000 0.436 229 L N 0.223 121.341 121.223 -0.175 0.000 2.046 229 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 229 L C 2.728 179.566 176.870 -0.052 0.000 1.077 229 L CA 1.336 56.118 54.840 -0.096 0.000 0.747 229 L CB -0.564 41.447 42.059 -0.081 0.000 0.896 229 L HN 0.351 nan 8.230 nan 0.000 0.432 230 A N -0.438 122.330 122.820 -0.086 0.000 1.898 230 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 230 A C 2.331 179.764 177.584 -0.252 0.000 1.181 230 A CA 1.620 53.587 52.037 -0.117 0.000 0.620 230 A CB -0.767 18.072 19.000 -0.269 0.000 0.819 230 A HN 0.178 nan 8.150 nan 0.000 0.442 231 V N 0.259 120.023 119.914 -0.250 0.000 2.343 231 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 231 V C 2.387 178.510 176.094 0.048 0.000 1.051 231 V CA 2.288 64.512 62.300 -0.127 0.000 1.036 231 V CB -0.862 31.060 31.823 0.166 0.000 0.654 231 V HN 0.646 nan 8.190 nan 0.000 0.451 232 E N 0.176 120.419 120.200 0.070 0.000 2.110 232 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 232 E C 2.277 178.865 176.600 -0.021 0.000 0.988 232 E CA 1.232 57.649 56.400 0.028 0.000 0.804 232 E CB -0.425 29.258 29.700 -0.028 0.000 0.745 232 E HN 0.666 nan 8.360 nan 0.000 0.458 233 G N 1.190 110.006 108.800 0.027 0.000 2.404 233 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 233 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 233 G C 1.575 176.508 174.900 0.056 0.000 1.189 233 G CA 0.240 45.423 45.100 0.138 0.000 0.789 233 G HN 0.071 nan 8.290 nan 0.000 0.533 234 L N -0.902 120.179 121.223 -0.237 0.000 2.079 234 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 234 L C 2.626 179.367 176.870 -0.216 0.000 1.081 234 L CA 1.348 55.859 54.840 -0.548 0.000 0.752 234 L CB -0.282 41.339 42.059 -0.729 0.000 0.896 234 L HN 0.475 nan 8.230 nan 0.000 0.433 235 W N 0.454 121.579 121.300 -0.292 0.000 2.452 235 W HA -0.099 4.561 4.660 -0.000 0.000 0.313 235 W C 2.274 178.652 176.519 -0.236 0.000 1.176 235 W CA 1.083 58.276 57.345 -0.253 0.000 1.350 235 W CB -0.275 29.065 29.460 -0.199 0.000 1.148 235 W HN 0.060 nan 8.180 nan 0.000 0.498 236 Q N -0.046 119.613 119.800 -0.235 0.000 2.352 236 Q HA 0.061 4.401 4.340 -0.000 0.000 0.212 236 Q C 1.361 177.227 176.000 -0.223 0.000 0.888 236 Q CA 0.705 56.277 55.803 -0.386 0.000 0.934 236 Q CB 0.391 28.783 28.738 -0.577 0.000 1.093 236 Q HN 0.526 nan 8.270 nan 0.000 0.523 237 E N 0.142 120.306 120.200 -0.059 0.000 2.481 237 E HA 0.111 4.461 4.350 -0.000 0.000 0.198 237 E C -0.258 176.460 176.600 0.198 0.000 1.027 237 E CA -0.035 56.430 56.400 0.109 0.000 0.900 237 E CB 1.198 30.981 29.700 0.138 0.000 0.993 237 E HN -0.092 nan 8.360 nan 0.000 0.482 238 V N 1.690 121.636 119.914 0.054 0.000 2.350 238 V HA 0.141 4.261 4.120 -0.000 0.000 0.276 238 V C -0.181 175.906 176.094 -0.012 0.000 1.028 238 V CA -0.184 62.161 62.300 0.075 0.000 0.860 238 V CB 0.654 32.442 31.823 -0.058 0.000 0.990 238 V HN 0.156 nan 8.190 nan 0.000 0.453 239 F N 1.006 120.960 119.950 0.007 0.000 2.695 239 F HA 0.268 4.795 4.527 -0.000 0.000 0.303 239 F C 1.092 176.920 175.800 0.048 0.000 1.091 239 F CA -0.255 57.761 58.000 0.026 0.000 1.300 239 F CB 0.448 39.464 39.000 0.028 0.000 1.071 239 F HN 0.436 nan 8.300 nan 0.000 0.578 240 D N 0.742 121.229 120.400 0.145 0.000 2.359 240 D HA -0.033 4.607 4.640 -0.000 0.000 0.230 240 D C 1.271 177.566 176.300 -0.009 0.000 1.118 240 D CA -0.520 53.519 54.000 0.065 0.000 0.844 240 D CB 0.525 41.317 40.800 -0.012 0.000 1.059 240 D HN 0.314 nan 8.370 nan 0.000 0.493 241 W N 4.446 125.738 121.300 -0.013 0.000 2.364 241 W HA -0.164 4.496 4.660 -0.000 0.000 0.281 241 W C 0.490 177.015 176.519 0.010 0.000 1.219 241 W CA 0.175 57.498 57.345 -0.036 0.000 1.220 241 W CB -0.740 28.698 29.460 -0.037 0.000 1.127 241 W HN 0.287 nan 8.180 nan 0.000 0.556 242 N N 1.140 119.563 118.700 -0.462 0.000 2.290 242 N HA -0.149 4.591 4.740 -0.000 0.000 0.179 242 N C 1.782 177.112 175.510 -0.299 0.000 1.016 242 N CA 1.479 54.391 53.050 -0.231 0.000 0.871 242 N CB -0.532 37.849 38.487 -0.178 0.000 0.987 242 N HN 0.397 nan 8.380 nan 0.000 0.431 243 E N 0.825 120.528 120.200 -0.828 0.000 2.085 243 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 243 E C 1.848 178.059 176.600 -0.648 0.000 0.994 243 E CA 1.012 56.517 56.400 -1.492 0.000 0.801 243 E CB 0.030 28.772 29.700 -1.597 0.000 0.743 243 E HN 0.121 nan 8.360 nan 0.000 0.453 244 S N -0.124 115.327 115.700 -0.415 0.000 2.343 244 S HA -0.179 4.291 4.470 -0.000 0.000 0.219 244 S C 2.091 176.515 174.600 -0.293 0.000 1.033 244 S CA 1.584 59.576 58.200 -0.347 0.000 1.014 244 S CB -0.385 62.677 63.200 -0.231 0.000 0.915 244 S HN 0.430 nan 8.310 nan 0.000 0.435 245 A N 0.522 123.291 122.820 -0.085 0.000 1.877 245 A HA 0.019 4.338 4.320 -0.000 0.000 0.216 245 A C 2.061 179.680 177.584 0.059 0.000 1.186 245 A CA 1.672 53.791 52.037 0.137 0.000 0.620 245 A CB -1.173 18.162 19.000 0.559 0.000 0.822 245 A HN 0.694 nan 8.150 nan 0.000 0.443 246 F N 1.340 121.110 119.950 -0.301 0.000 2.075 246 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 246 F C 2.563 178.223 175.800 -0.235 0.000 1.113 246 F CA 2.102 59.810 58.000 -0.485 0.000 1.218 246 F CB -0.385 38.282 39.000 -0.556 0.000 0.984 246 F HN 0.192 nan 8.300 nan 0.000 0.472 247 S N -0.189 115.397 115.700 -0.190 0.000 2.399 247 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 247 S C 2.159 176.520 174.600 -0.398 0.000 1.022 247 S CA 1.159 59.169 58.200 -0.317 0.000 0.983 247 S CB -0.529 62.303 63.200 -0.613 0.000 0.803 247 S HN 0.263 nan 8.310 nan 0.000 0.480 248 V N 1.656 121.311 119.914 -0.432 0.000 2.244 248 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 248 V C 2.179 178.056 176.094 -0.361 0.000 1.042 248 V CA 1.623 63.677 62.300 -0.411 0.000 1.006 248 V CB -0.560 30.914 31.823 -0.581 0.000 0.641 248 V HN 0.558 nan 8.190 nan 0.000 0.446 249 H N -0.484 118.484 119.070 -0.170 0.000 2.448 249 H HA 0.239 4.795 4.556 -0.000 0.000 0.292 249 H C 1.972 177.121 175.328 -0.299 0.000 1.035 249 H CA 1.317 57.253 56.048 -0.186 0.000 1.349 249 H CB 0.081 29.678 29.762 -0.274 0.000 1.425 249 H HN 0.463 nan 8.280 nan 0.000 0.539 250 A N 0.470 123.065 122.820 -0.375 0.000 2.387 250 A HA 0.347 4.667 4.320 -0.000 0.000 0.234 250 A C 1.504 178.877 177.584 -0.352 0.000 1.253 250 A CA 0.100 51.819 52.037 -0.531 0.000 0.894 250 A CB 0.379 18.957 19.000 -0.703 0.000 0.963 250 A HN 0.139 nan 8.150 nan 0.000 0.508 251 V N -2.715 117.032 119.914 -0.278 0.000 4.478 251 V HA 0.031 4.151 4.120 -0.000 0.000 0.161 251 V C 1.655 177.638 176.094 -0.184 0.000 1.207 251 V CA 0.575 62.777 62.300 -0.162 0.000 1.271 251 V CB -1.194 30.613 31.823 -0.027 0.000 1.593 251 V HN 0.435 nan 8.190 nan 0.000 0.573 252 Y N 1.609 121.801 120.300 -0.181 0.000 2.070 252 Y HA -0.288 4.262 4.550 -0.000 0.000 0.280 252 Y C 2.352 178.264 175.900 0.021 0.000 1.148 252 Y CA 2.733 60.782 58.100 -0.085 0.000 1.125 252 Y CB -0.057 38.337 38.460 -0.110 0.000 0.975 252 Y HN 0.462 nan 8.280 nan 0.000 0.492 253 D N -0.342 120.039 120.400 -0.031 0.000 2.224 253 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 253 D C 2.031 178.377 176.300 0.076 0.000 0.965 253 D CA 1.066 55.087 54.000 0.034 0.000 0.852 253 D CB -0.236 40.701 40.800 0.228 0.000 0.947 253 D HN 0.442 nan 8.370 nan 0.000 0.494 254 A N -0.506 122.343 122.820 0.048 0.000 2.015 254 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 254 A C 2.061 179.607 177.584 -0.064 0.000 1.163 254 A CA 0.834 52.922 52.037 0.085 0.000 0.646 254 A CB -0.226 18.640 19.000 -0.224 0.000 0.806 254 A HN 0.315 nan 8.150 nan 0.000 0.448 255 L N -3.422 117.674 121.223 -0.212 0.000 2.546 255 L HA 0.195 4.535 4.340 -0.000 0.000 0.182 255 L C 2.259 179.058 176.870 -0.119 0.000 1.167 255 L CA 0.596 55.305 54.840 -0.218 0.000 0.845 255 L CB -0.726 41.084 42.059 -0.416 0.000 1.134 255 L HN 0.352 nan 8.230 nan 0.000 0.500 256 F N 1.357 121.103 119.950 -0.339 0.000 2.075 256 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 256 F C 2.175 177.863 175.800 -0.187 0.000 1.113 256 F CA 1.729 59.545 58.000 -0.307 0.000 1.218 256 F CB -0.726 37.924 39.000 -0.582 0.000 0.984 256 F HN 0.018 nan 8.300 nan 0.000 0.472 257 G N -0.157 108.526 108.800 -0.196 0.000 2.491 257 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 257 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 257 G C 1.521 176.295 174.900 -0.210 0.000 1.180 257 G CA 0.854 45.910 45.100 -0.074 0.000 0.774 257 G HN 0.359 nan 8.290 nan 0.000 0.562 258 Q N -0.509 119.131 119.800 -0.267 0.000 2.135 258 Q HA -0.087 4.252 4.340 -0.000 0.000 0.204 258 Q C 2.249 178.131 176.000 -0.198 0.000 0.981 258 Q CA 0.956 56.574 55.803 -0.309 0.000 0.856 258 Q CB -0.460 28.100 28.738 -0.297 0.000 0.902 258 Q HN 0.564 nan 8.270 nan 0.000 0.425 259 F N 0.715 120.494 119.950 -0.286 0.000 2.084 259 F HA -0.198 4.328 4.527 -0.000 0.000 0.296 259 F C 2.206 177.833 175.800 -0.287 0.000 1.111 259 F CA 1.002 58.862 58.000 -0.233 0.000 1.224 259 F CB -0.271 38.588 39.000 -0.235 0.000 0.991 259 F HN -0.194 nan 8.300 nan 0.000 0.471 260 V N 1.043 120.620 119.914 -0.561 0.000 2.237 260 V HA -0.313 3.806 4.120 -0.000 0.000 0.245 260 V C 2.531 178.500 176.094 -0.207 0.000 1.046 260 V CA 2.392 64.304 62.300 -0.646 0.000 1.007 260 V CB -0.721 30.456 31.823 -1.077 0.000 0.638 260 V HN 0.264 nan 8.190 nan 0.000 0.445 261 R N -0.547 119.800 120.500 -0.255 0.000 2.070 261 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 261 R C 2.571 178.830 176.300 -0.068 0.000 1.137 261 R CA 1.906 57.968 56.100 -0.064 0.000 0.945 261 R CB -0.345 29.946 30.300 -0.015 0.000 0.845 261 R HN 0.389 nan 8.270 nan 0.000 0.430 262 R N 0.354 120.766 120.500 -0.147 0.000 2.075 262 R HA -0.030 4.309 4.340 -0.000 0.000 0.220 262 R C 1.493 177.686 176.300 -0.178 0.000 1.118 262 R CA 0.839 56.856 56.100 -0.139 0.000 0.986 262 R CB 0.343 30.565 30.300 -0.130 0.000 0.884 262 R HN 0.080 nan 8.270 nan 0.000 0.439 263 E N -0.678 119.336 120.200 -0.310 0.000 2.478 263 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 263 E C 0.782 177.151 176.600 -0.385 0.000 1.045 263 E CA 0.447 56.611 56.400 -0.394 0.000 0.868 263 E CB 0.283 29.633 29.700 -0.583 0.000 0.885 263 E HN 0.283 nan 8.360 nan 0.000 0.505 264 F N -0.953 118.723 119.950 -0.457 0.000 2.444 264 F HA 0.128 4.655 4.527 -0.000 0.000 0.263 264 F C 1.631 177.255 175.800 -0.293 0.000 0.912 264 F CA 0.107 57.893 58.000 -0.356 0.000 1.122 264 F CB -0.280 38.500 39.000 -0.365 0.000 1.246 264 F HN -0.193 nan 8.300 nan 0.000 0.752 265 F N 1.076 121.152 119.950 0.210 0.000 2.084 265 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 265 F C 2.595 178.339 175.800 -0.092 0.000 1.111 265 F CA 1.698 59.763 58.000 0.108 0.000 1.224 265 F CB -0.881 38.059 39.000 -0.102 0.000 0.991 265 F HN 0.092 nan 8.300 nan 0.000 0.471 266 Q N 0.739 120.551 119.800 0.019 0.000 2.124 266 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 266 Q C 2.251 178.189 176.000 -0.104 0.000 0.977 266 Q CA 1.651 57.419 55.803 -0.059 0.000 0.850 266 Q CB -0.245 28.448 28.738 -0.076 0.000 0.901 266 Q HN 0.273 nan 8.270 nan 0.000 0.429 267 R N -0.962 119.450 120.500 -0.147 0.000 2.093 267 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 267 R C 1.758 177.903 176.300 -0.259 0.000 1.101 267 R CA 1.115 57.104 56.100 -0.186 0.000 0.979 267 R CB 0.052 30.239 30.300 -0.188 0.000 0.877 267 R HN 0.345 nan 8.270 nan 0.000 0.441 268 L N -0.719 120.288 121.223 -0.359 0.000 2.357 268 L HA 0.226 4.566 4.340 -0.000 0.000 0.211 268 L C 2.503 179.010 176.870 -0.604 0.000 1.075 268 L CA 0.473 55.017 54.840 -0.493 0.000 0.830 268 L CB -0.301 41.351 42.059 -0.678 0.000 0.996 268 L HN 0.173 nan 8.230 nan 0.000 0.467 269 A N 1.502 124.027 122.820 -0.493 0.000 1.903 269 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 269 A C -0.126 177.245 177.584 -0.355 0.000 1.191 269 A CA 2.004 53.756 52.037 -0.476 0.000 0.638 269 A CB -1.862 17.203 19.000 0.107 0.000 0.823 269 A HN 0.249 nan 8.150 nan 0.000 0.451 270 P HA -0.149 nan 4.420 nan 0.000 0.219 270 P C 1.213 178.365 177.300 -0.246 0.000 1.146 270 P CA 1.208 64.207 63.100 -0.167 0.000 0.808 270 P CB -0.130 31.490 31.700 -0.134 0.000 0.779 271 R N -2.066 118.199 120.500 -0.392 0.000 2.280 271 R HA 0.044 4.384 4.340 -0.000 0.000 0.207 271 R C 0.698 176.556 176.300 -0.737 0.000 1.043 271 R CA 0.778 56.547 56.100 -0.553 0.000 1.006 271 R CB -0.385 29.499 30.300 -0.693 0.000 0.885 271 R HN 0.288 nan 8.270 nan 0.000 0.467 272 F N -0.460 119.218 119.950 -0.453 0.000 2.735 272 F HA 0.301 4.828 4.527 -0.000 0.000 0.304 272 F C 1.109 176.814 175.800 -0.159 0.000 1.119 272 F CA -0.148 57.645 58.000 -0.344 0.000 1.280 272 F CB 1.198 39.849 39.000 -0.583 0.000 0.994 272 F HN 0.055 nan 8.300 nan 0.000 0.520 273 G N 1.357 110.144 108.800 -0.021 0.000 2.221 273 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 273 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 273 G C -0.418 174.563 174.900 0.136 0.000 1.041 273 G CA 0.327 45.458 45.100 0.052 0.000 0.807 273 G HN 0.375 nan 8.290 nan 0.000 0.502 274 D N -0.167 120.301 120.400 0.113 0.000 2.477 274 D HA 0.356 4.995 4.640 -0.000 0.000 0.239 274 D C 1.017 177.432 176.300 0.192 0.000 1.102 274 D CA -0.852 53.285 54.000 0.228 0.000 0.901 274 D CB 0.015 41.019 40.800 0.340 0.000 1.026 274 D HN 0.042 nan 8.370 nan 0.000 0.515 275 N N 2.925 121.774 118.700 0.248 0.000 2.280 275 N HA -0.010 4.730 4.740 -0.000 0.000 0.192 275 N C 1.394 177.057 175.510 0.256 0.000 1.109 275 N CA -0.079 53.111 53.050 0.234 0.000 0.855 275 N CB 0.603 39.259 38.487 0.282 0.000 0.974 275 N HN 0.392 nan 8.380 nan 0.000 0.482 276 L N 1.022 122.383 121.223 0.230 0.000 2.007 276 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 276 L C 1.956 178.977 176.870 0.251 0.000 1.073 276 L CA 1.816 56.723 54.840 0.111 0.000 0.744 276 L CB -1.121 40.930 42.059 -0.013 0.000 0.898 276 L HN -0.032 nan 8.230 nan 0.000 0.435 277 T N 0.613 115.314 114.554 0.245 0.000 2.720 277 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 277 T C -0.605 174.153 174.700 0.097 0.000 1.037 277 T CA 1.924 64.128 62.100 0.175 0.000 1.144 277 T CB -1.210 67.657 68.868 -0.002 0.000 0.864 277 T HN 0.306 nan 8.240 nan 0.000 0.444 278 P HA -0.015 nan 4.420 nan 0.000 0.222 278 P C 1.139 178.391 177.300 -0.080 0.000 1.147 278 P CA 0.551 63.639 63.100 -0.019 0.000 0.790 278 P CB -0.173 31.523 31.700 -0.006 0.000 0.780 279 F N -0.719 119.079 119.950 -0.254 0.000 2.134 279 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 279 F C 1.763 177.230 175.800 -0.554 0.000 1.097 279 F CA 1.603 59.256 58.000 -0.578 0.000 1.264 279 F CB -0.632 37.714 39.000 -1.091 0.000 1.001 279 F HN -0.193 nan 8.300 nan 0.000 0.479 280 F N 0.050 119.970 119.950 -0.050 0.000 2.234 280 F HA -0.025 4.501 4.527 -0.000 0.000 0.296 280 F C 2.249 177.990 175.800 -0.099 0.000 1.089 280 F CA 0.897 58.863 58.000 -0.056 0.000 1.343 280 F CB -0.569 38.526 39.000 0.158 0.000 1.040 280 F HN -0.119 nan 8.300 nan 0.000 0.498 281 I N 0.176 120.794 120.570 0.080 0.000 2.454 281 I HA -0.284 3.886 4.170 -0.000 0.000 0.254 281 I C 1.906 177.965 176.117 -0.096 0.000 1.156 281 I CA 0.822 62.134 61.300 0.020 0.000 1.433 281 I CB -0.463 37.495 38.000 -0.071 0.000 1.082 281 I HN 0.184 nan 8.210 nan 0.000 0.432 282 N N 0.730 119.305 118.700 -0.208 0.000 2.166 282 N HA -0.195 4.544 4.740 -0.000 0.000 0.186 282 N C 1.843 177.170 175.510 -0.306 0.000 1.019 282 N CA 1.272 54.169 53.050 -0.255 0.000 0.856 282 N CB -0.203 38.072 38.487 -0.354 0.000 0.993 282 N HN 0.501 nan 8.380 nan 0.000 0.426 283 Q N 0.381 119.928 119.800 -0.421 0.000 2.046 283 Q HA 0.014 4.354 4.340 -0.000 0.000 0.200 283 Q C 2.129 177.653 176.000 -0.794 0.000 0.975 283 Q CA 1.452 56.880 55.803 -0.624 0.000 0.836 283 Q CB -0.126 28.266 28.738 -0.576 0.000 0.896 283 Q HN 0.371 nan 8.270 nan 0.000 0.428 284 A N 0.798 123.389 122.820 -0.381 0.000 1.908 284 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 284 A C 2.035 179.634 177.584 0.025 0.000 1.181 284 A CA 1.304 53.264 52.037 -0.128 0.000 0.627 284 A CB -0.373 18.693 19.000 0.111 0.000 0.818 284 A HN 0.247 nan 8.150 nan 0.000 0.445 285 Q N -0.559 119.240 119.800 -0.002 0.000 2.167 285 Q HA -0.089 4.250 4.340 -0.000 0.000 0.202 285 Q C 2.163 178.247 176.000 0.141 0.000 0.970 285 Q CA 1.869 57.725 55.803 0.088 0.000 0.855 285 Q CB -1.107 27.638 28.738 0.013 0.000 0.911 285 Q HN 0.665 nan 8.270 nan 0.000 0.438 286 T N 0.659 115.225 114.554 0.020 0.000 2.746 286 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 286 T C 1.754 176.614 174.700 0.267 0.000 1.039 286 T CA 1.057 63.207 62.100 0.084 0.000 1.142 286 T CB -0.366 68.498 68.868 -0.007 0.000 0.866 286 T HN 0.397 nan 8.240 nan 0.000 0.444 287 Y N -0.239 120.134 120.300 0.122 0.000 2.200 287 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 287 Y C 2.313 178.309 175.900 0.159 0.000 1.137 287 Y CA 0.521 58.704 58.100 0.138 0.000 1.163 287 Y CB -0.364 38.182 38.460 0.144 0.000 0.988 287 Y HN 0.147 nan 8.280 nan 0.000 0.518 288 F N 1.582 121.678 119.950 0.243 0.000 2.095 288 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 288 F C 2.349 178.232 175.800 0.138 0.000 1.104 288 F CA 1.571 59.677 58.000 0.177 0.000 1.232 288 F CB -0.292 38.804 39.000 0.159 0.000 0.987 288 F HN -0.014 nan 8.300 nan 0.000 0.475 289 Q N 0.266 120.213 119.800 0.244 0.000 2.224 289 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 289 Q C 2.490 178.515 176.000 0.042 0.000 0.970 289 Q CA 1.417 57.299 55.803 0.132 0.000 0.865 289 Q CB -0.345 28.506 28.738 0.190 0.000 0.922 289 Q HN 0.544 nan 8.270 nan 0.000 0.445 290 I N 0.249 120.870 120.570 0.084 0.000 2.286 290 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 290 I C 2.208 178.351 176.117 0.043 0.000 1.104 290 I CA 0.878 62.233 61.300 0.091 0.000 1.397 290 I CB -0.248 37.842 38.000 0.150 0.000 1.072 290 I HN 0.047 nan 8.210 nan 0.000 0.417 291 A N 0.589 123.367 122.820 -0.070 0.000 1.930 291 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 291 A C 2.347 179.643 177.584 -0.480 0.000 1.175 291 A CA 1.687 53.508 52.037 -0.360 0.000 0.627 291 A CB -0.501 18.126 19.000 -0.622 0.000 0.815 291 A HN 0.320 nan 8.150 nan 0.000 0.443 292 K N -0.272 119.884 120.400 -0.407 0.000 2.074 292 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 292 K C 2.182 178.708 176.600 -0.124 0.000 1.048 292 K CA 1.968 58.079 56.287 -0.292 0.000 0.926 292 K CB -0.237 32.125 32.500 -0.230 0.000 0.713 292 K HN 0.655 nan 8.250 nan 0.000 0.444 293 Q N -0.841 118.937 119.800 -0.037 0.000 2.124 293 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 293 Q C 2.149 178.231 176.000 0.137 0.000 0.977 293 Q CA 1.451 57.289 55.803 0.058 0.000 0.850 293 Q CB -0.151 28.637 28.738 0.083 0.000 0.901 293 Q HN 0.542 nan 8.270 nan 0.000 0.429 294 G N 0.046 108.964 108.800 0.196 0.000 2.394 294 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 294 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 294 G C 1.509 176.651 174.900 0.404 0.000 1.165 294 G CA 0.544 45.936 45.100 0.486 0.000 0.784 294 G HN 0.185 nan 8.290 nan 0.000 0.535 295 V N 0.650 120.542 119.914 -0.037 0.000 2.343 295 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 295 V C 2.913 179.005 176.094 -0.004 0.000 1.051 295 V CA 2.225 64.451 62.300 -0.122 0.000 1.036 295 V CB -0.565 31.039 31.823 -0.365 0.000 0.654 295 V HN 0.425 nan 8.190 nan 0.000 0.451 296 Q N -0.687 119.097 119.800 -0.027 0.000 2.079 296 Q HA -0.228 4.111 4.340 -0.000 0.000 0.200 296 Q C 2.241 178.278 176.000 0.061 0.000 0.974 296 Q CA 1.752 57.538 55.803 -0.028 0.000 0.840 296 Q CB -0.298 28.522 28.738 0.138 0.000 0.898 296 Q HN 0.693 nan 8.270 nan 0.000 0.430 297 D N 0.515 121.007 120.400 0.154 0.000 2.097 297 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 297 D C 1.982 178.391 176.300 0.181 0.000 0.989 297 D CA 0.835 54.962 54.000 0.213 0.000 0.827 297 D CB 0.204 41.182 40.800 0.296 0.000 0.966 297 D HN 0.125 nan 8.370 nan 0.000 0.456 298 L N 0.169 121.441 121.223 0.081 0.000 1.988 298 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 298 L C 2.163 178.833 176.870 -0.333 0.000 1.071 298 L CA 1.689 56.382 54.840 -0.244 0.000 0.744 298 L CB -1.214 40.437 42.059 -0.681 0.000 0.893 298 L HN 0.076 nan 8.230 nan 0.000 0.433 299 Y N -2.259 118.021 120.300 -0.033 0.000 2.337 299 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 299 Y C 1.914 177.823 175.900 0.016 0.000 1.123 299 Y CA 1.595 59.656 58.100 -0.064 0.000 1.201 299 Y CB -0.218 38.201 38.460 -0.070 0.000 1.011 299 Y HN 0.221 nan 8.280 nan 0.000 0.545 300 Y N -1.725 118.735 120.300 0.267 0.000 2.351 300 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 300 Y C 2.386 178.355 175.900 0.115 0.000 1.153 300 Y CA 0.229 58.438 58.100 0.180 0.000 1.193 300 Y CB -0.429 38.126 38.460 0.158 0.000 1.187 300 Y HN -0.023 nan 8.280 nan 0.000 0.524 301 N N 0.163 119.013 118.700 0.250 0.000 2.084 301 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 301 N C 1.473 177.046 175.510 0.104 0.000 1.030 301 N CA 1.699 54.842 53.050 0.156 0.000 0.849 301 N CB -0.097 38.472 38.487 0.136 0.000 1.012 301 N HN 0.290 nan 8.380 nan 0.000 0.423 302 C N -0.036 119.316 119.300 0.085 0.000 2.564 302 C HA 0.184 4.644 4.460 -0.000 0.000 0.281 302 C C 2.715 177.711 174.990 0.010 0.000 1.314 302 C CA -0.094 58.945 59.018 0.036 0.000 1.706 302 C CB -1.016 26.741 27.740 0.028 0.000 2.109 302 C HN 0.417 nan 8.230 nan 0.000 0.502 303 L N 0.945 122.176 121.223 0.013 0.000 2.130 303 L HA 0.146 4.486 4.340 -0.000 0.000 0.200 303 L C 2.811 179.735 176.870 0.089 0.000 1.075 303 L CA 1.632 56.480 54.840 0.014 0.000 0.768 303 L CB -1.322 40.748 42.059 0.019 0.000 0.933 303 L HN 0.458 nan 8.230 nan 0.000 0.451 304 G N -0.527 108.372 108.800 0.165 0.000 2.470 304 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 304 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 304 G C 0.694 175.671 174.900 0.130 0.000 1.121 304 G CA 0.789 45.997 45.100 0.180 0.000 0.766 304 G HN 0.302 nan 8.290 nan 0.000 0.553 305 D N 0.042 120.511 120.400 0.116 0.000 2.462 305 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 305 D C 0.085 176.420 176.300 0.058 0.000 1.173 305 D CA -0.401 53.648 54.000 0.081 0.000 0.831 305 D CB 0.223 41.072 40.800 0.082 0.000 1.001 305 D HN 0.227 nan 8.370 nan 0.000 0.499 306 D N 2.247 122.687 120.400 0.066 0.000 2.531 306 D HA -0.050 4.590 4.640 -0.000 0.000 0.239 306 D C -1.116 175.204 176.300 0.033 0.000 1.144 306 D CA -1.000 53.036 54.000 0.059 0.000 0.869 306 D CB 1.871 42.737 40.800 0.111 0.000 1.160 306 D HN -0.002 nan 8.370 nan 0.000 0.484 307 P HA -0.153 nan 4.420 nan 0.000 0.221 307 P C 0.849 178.093 177.300 -0.094 0.000 1.145 307 P CA 1.220 64.302 63.100 -0.030 0.000 0.795 307 P CB 0.410 32.096 31.700 -0.024 0.000 0.775 308 E N -1.831 118.276 120.200 -0.154 0.000 2.364 308 E HA 0.100 4.450 4.350 -0.000 0.000 0.203 308 E C 0.662 176.861 176.600 -0.667 0.000 0.888 308 E CA 0.055 56.185 56.400 -0.449 0.000 0.989 308 E CB 0.300 29.626 29.700 -0.623 0.000 0.985 308 E HN 0.128 nan 8.360 nan 0.000 0.499 309 F N -0.056 119.891 119.950 -0.006 0.000 2.735 309 F HA 0.287 4.814 4.527 -0.000 0.000 0.304 309 F C 1.722 177.568 175.800 0.076 0.000 1.119 309 F CA -0.272 57.754 58.000 0.043 0.000 1.280 309 F CB 0.699 39.719 39.000 0.033 0.000 0.994 309 F HN -0.062 nan 8.300 nan 0.000 0.520 310 S N 0.927 116.708 115.700 0.135 0.000 2.359 310 S HA -0.296 4.174 4.470 -0.000 0.000 0.222 310 S C 2.086 176.741 174.600 0.091 0.000 1.038 310 S CA 2.560 60.820 58.200 0.099 0.000 1.051 310 S CB -0.310 62.922 63.200 0.052 0.000 0.944 310 S HN 0.513 nan 8.310 nan 0.000 0.433 311 D N -0.986 119.462 120.400 0.080 0.000 2.123 311 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 311 D C 1.839 178.187 176.300 0.080 0.000 0.992 311 D CA 1.629 55.668 54.000 0.064 0.000 0.833 311 D CB -0.449 40.383 40.800 0.054 0.000 0.954 311 D HN 0.633 nan 8.370 nan 0.000 0.455 312 Y N 1.042 121.365 120.300 0.038 0.000 2.114 312 Y HA -0.185 4.364 4.550 -0.000 0.000 0.284 312 Y C 1.973 177.854 175.900 -0.033 0.000 1.143 312 Y CA 1.937 60.058 58.100 0.034 0.000 1.135 312 Y CB -0.574 37.966 38.460 0.134 0.000 0.980 312 Y HN -0.035 nan 8.280 nan 0.000 0.499 313 N N 0.539 119.201 118.700 -0.063 0.000 2.149 313 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 313 N C 1.871 177.211 175.510 -0.284 0.000 1.019 313 N CA 1.652 54.562 53.050 -0.233 0.000 0.857 313 N CB -0.382 38.097 38.487 -0.013 0.000 0.997 313 N HN 0.477 nan 8.380 nan 0.000 0.426 314 R N -0.006 120.413 120.500 -0.135 0.000 2.092 314 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 314 R C 2.012 178.215 176.300 -0.162 0.000 1.119 314 R CA 1.278 57.319 56.100 -0.098 0.000 0.970 314 R CB -0.477 29.816 30.300 -0.012 0.000 0.864 314 R HN 0.194 nan 8.270 nan 0.000 0.440 315 T N 0.863 115.295 114.554 -0.203 0.000 2.708 315 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 315 T C 2.012 176.505 174.700 -0.345 0.000 1.037 315 T CA 1.365 63.341 62.100 -0.207 0.000 1.146 315 T CB -0.131 68.622 68.868 -0.191 0.000 0.865 315 T HN -0.004 nan 8.240 nan 0.000 0.435 316 V N 1.460 121.015 119.914 -0.598 0.000 2.307 316 V HA -0.153 3.966 4.120 -0.000 0.000 0.245 316 V C 2.470 177.942 176.094 -1.037 0.000 1.045 316 V CA 1.637 63.411 62.300 -0.877 0.000 1.024 316 V CB -0.579 30.561 31.823 -1.138 0.000 0.651 316 V HN 0.490 nan 8.190 nan 0.000 0.449 317 M N -0.927 118.169 119.600 -0.840 0.000 2.229 317 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 317 M C 2.425 178.608 176.300 -0.196 0.000 1.063 317 M CA 1.608 56.457 55.300 -0.752 0.000 1.114 317 M CB -0.399 31.747 32.600 -0.757 0.000 1.387 317 M HN 0.204 nan 8.290 nan 0.000 0.420 318 R N 0.154 120.610 120.500 -0.073 0.000 2.092 318 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 318 R C 2.149 178.558 176.300 0.181 0.000 1.119 318 R CA 1.192 57.405 56.100 0.188 0.000 0.970 318 R CB -0.480 29.952 30.300 0.219 0.000 0.864 318 R HN 0.423 nan 8.270 nan 0.000 0.440 319 N N 0.516 119.223 118.700 0.010 0.000 2.043 319 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 319 N C 1.444 177.089 175.510 0.226 0.000 1.037 319 N CA 1.400 54.482 53.050 0.053 0.000 0.851 319 N CB -0.097 38.330 38.487 -0.101 0.000 1.027 319 N HN 0.235 nan 8.380 nan 0.000 0.422 320 W N 1.366 122.719 121.300 0.087 0.000 2.363 320 W HA 0.002 4.662 4.660 -0.000 0.000 0.296 320 W C 2.468 179.177 176.519 0.316 0.000 1.212 320 W CA 0.996 58.475 57.345 0.222 0.000 1.260 320 W CB -1.461 28.137 29.460 0.231 0.000 1.131 320 W HN 0.099 nan 8.180 nan 0.000 0.530 321 T N -0.166 114.673 114.554 0.475 0.000 2.708 321 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 321 T C 2.079 176.829 174.700 0.083 0.000 1.037 321 T CA 2.049 64.281 62.100 0.219 0.000 1.146 321 T CB -0.861 67.875 68.868 -0.222 0.000 0.865 321 T HN 0.258 nan 8.240 nan 0.000 0.435 322 G N 1.330 110.227 108.800 0.162 0.000 2.422 322 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 322 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 322 G C 1.479 176.454 174.900 0.125 0.000 1.146 322 G CA 1.052 46.304 45.100 0.253 0.000 0.769 322 G HN 0.483 nan 8.290 nan 0.000 0.547 323 K N -0.571 119.874 120.400 0.075 0.000 2.026 323 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 323 K C 2.075 178.467 176.600 -0.348 0.000 1.048 323 K CA 1.381 57.566 56.287 -0.170 0.000 0.929 323 K CB -0.297 32.064 32.500 -0.232 0.000 0.713 323 K HN 0.494 nan 8.250 nan 0.000 0.439 324 W N 0.488 121.837 121.300 0.082 0.000 3.077 324 W HA 0.081 4.741 4.660 -0.000 0.000 0.266 324 W C 1.606 178.133 176.519 0.013 0.000 1.300 324 W CA -0.583 56.782 57.345 0.033 0.000 1.586 324 W CB 0.089 29.562 29.460 0.022 0.000 1.103 324 W HN 0.157 nan 8.180 nan 0.000 0.652 325 L N 0.996 122.313 121.223 0.156 0.000 2.093 325 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 325 L C 2.260 179.163 176.870 0.054 0.000 1.085 325 L CA 2.092 56.968 54.840 0.060 0.000 0.755 325 L CB -0.862 41.240 42.059 0.071 0.000 0.904 325 L HN 0.090 nan 8.230 nan 0.000 0.435 326 E N -0.455 119.775 120.200 0.051 0.000 2.031 326 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 326 E C -0.533 176.085 176.600 0.030 0.000 0.994 326 E CA 1.383 57.799 56.400 0.028 0.000 0.800 326 E CB -0.760 28.939 29.700 -0.001 0.000 0.752 326 E HN 0.351 nan 8.360 nan 0.000 0.447 327 P HA -0.091 nan 4.420 nan 0.000 0.218 327 P C 1.003 178.376 177.300 0.122 0.000 1.149 327 P CA 1.518 64.660 63.100 0.070 0.000 0.817 327 P CB 0.020 31.793 31.700 0.121 0.000 0.785 328 T N -0.875 113.780 114.554 0.168 0.000 2.857 328 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 328 T C 1.751 176.494 174.700 0.071 0.000 1.048 328 T CA 0.861 63.072 62.100 0.184 0.000 1.139 328 T CB -0.707 68.242 68.868 0.135 0.000 0.874 328 T HN 0.075 nan 8.240 nan 0.000 0.455 329 I N 1.336 121.923 120.570 0.029 0.000 2.252 329 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 329 I C 2.891 179.023 176.117 0.026 0.000 1.102 329 I CA 0.947 62.250 61.300 0.005 0.000 1.385 329 I CB -0.411 37.588 38.000 -0.001 0.000 1.064 329 I HN 0.191 nan 8.210 nan 0.000 0.414 330 A N 0.778 123.617 122.820 0.031 0.000 1.902 330 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 330 A C 2.542 180.149 177.584 0.038 0.000 1.181 330 A CA 1.881 53.934 52.037 0.027 0.000 0.623 330 A CB -0.787 18.221 19.000 0.014 0.000 0.818 330 A HN 0.434 nan 8.150 nan 0.000 0.443 331 A N -0.356 122.479 122.820 0.025 0.000 1.902 331 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 331 A C 2.188 179.865 177.584 0.155 0.000 1.181 331 A CA 1.525 53.529 52.037 -0.054 0.000 0.623 331 A CB -0.590 18.229 19.000 -0.302 0.000 0.818 331 A HN 0.469 nan 8.150 nan 0.000 0.443 332 L N -1.091 120.272 121.223 0.232 0.000 2.056 332 L HA -0.155 4.184 4.340 -0.000 0.000 0.207 332 L C 2.815 179.798 176.870 0.189 0.000 1.078 332 L CA 1.553 56.561 54.840 0.281 0.000 0.749 332 L CB -0.442 41.645 42.059 0.047 0.000 0.901 332 L HN 0.467 nan 8.230 nan 0.000 0.433 333 R N 0.330 120.891 120.500 0.102 0.000 2.083 333 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 333 R C 1.755 178.113 176.300 0.097 0.000 1.137 333 R CA 2.159 58.302 56.100 0.070 0.000 0.951 333 R CB -0.230 30.092 30.300 0.037 0.000 0.851 333 R HN 0.318 nan 8.270 nan 0.000 0.434 334 D N -0.078 120.388 120.400 0.110 0.000 2.117 334 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 334 D C 1.533 177.891 176.300 0.097 0.000 0.982 334 D CA 0.915 54.966 54.000 0.086 0.000 0.828 334 D CB -0.400 40.445 40.800 0.075 0.000 0.967 334 D HN 0.198 nan 8.370 nan 0.000 0.464 335 F N 1.040 121.028 119.950 0.064 0.000 2.250 335 F HA -0.179 4.348 4.527 -0.000 0.000 0.301 335 F C 2.055 177.852 175.800 -0.004 0.000 1.077 335 F CA 0.902 58.907 58.000 0.009 0.000 1.348 335 F CB -0.077 39.048 39.000 0.208 0.000 1.040 335 F HN -0.149 nan 8.300 nan 0.000 0.509 336 M N -0.054 119.635 119.600 0.149 0.000 2.267 336 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 336 M C 2.512 178.880 176.300 0.114 0.000 1.063 336 M CA 1.268 56.719 55.300 0.250 0.000 1.090 336 M CB -2.231 30.481 32.600 0.187 0.000 1.392 336 M HN 0.269 nan 8.290 nan 0.000 0.422 337 G N -0.006 108.764 108.800 -0.049 0.000 2.470 337 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 337 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 337 G C 1.523 176.311 174.900 -0.186 0.000 1.121 337 G CA 0.403 45.456 45.100 -0.078 0.000 0.766 337 G HN 0.409 nan 8.290 nan 0.000 0.553 338 L N -0.289 120.649 121.223 -0.476 0.000 2.141 338 L HA 0.213 4.553 4.340 -0.000 0.000 0.209 338 L C 2.360 179.036 176.870 -0.324 0.000 1.094 338 L CA 1.171 55.620 54.840 -0.653 0.000 0.763 338 L CB -0.545 40.707 42.059 -1.346 0.000 0.908 338 L HN 0.243 nan 8.230 nan 0.000 0.437 339 F N -0.355 119.551 119.950 -0.074 0.000 2.216 339 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 339 F C 2.441 178.276 175.800 0.058 0.000 1.085 339 F CA 1.066 59.111 58.000 0.074 0.000 1.326 339 F CB -0.745 38.308 39.000 0.088 0.000 1.027 339 F HN 0.196 nan 8.300 nan 0.000 0.497 340 A N -0.303 122.625 122.820 0.180 0.000 2.067 340 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 340 A C 2.141 179.801 177.584 0.128 0.000 1.158 340 A CA 1.017 53.132 52.037 0.129 0.000 0.661 340 A CB -0.318 18.731 19.000 0.081 0.000 0.801 340 A HN 0.110 nan 8.150 nan 0.000 0.452 341 K N -0.237 120.239 120.400 0.128 0.000 2.366 341 K HA 0.140 4.460 4.320 -0.000 0.000 0.198 341 K C 0.445 177.281 176.600 0.393 0.000 1.044 341 K CA 0.113 56.518 56.287 0.196 0.000 0.973 341 K CB -0.427 32.129 32.500 0.092 0.000 0.767 341 K HN 0.465 nan 8.250 nan 0.000 0.475 342 L N 2.294 123.708 121.223 0.319 0.000 2.452 342 L HA 0.101 4.440 4.340 -0.000 0.000 0.267 342 L C -1.997 175.001 176.870 0.215 0.000 1.188 342 L CA -1.874 53.097 54.840 0.217 0.000 0.821 342 L CB -0.231 41.874 42.059 0.076 0.000 1.102 342 L HN -0.141 nan 8.230 nan 0.000 0.470 343 P HA 0.062 nan 4.420 nan 0.000 0.268 343 P C -0.707 176.681 177.300 0.146 0.000 1.205 343 P CA -0.265 62.958 63.100 0.204 0.000 0.771 343 P CB 0.623 32.480 31.700 0.262 0.000 0.858 344 A N 2.990 125.876 122.820 0.109 0.000 2.561 344 A HA 0.374 4.694 4.320 -0.000 0.000 0.234 344 A C 1.591 179.203 177.584 0.048 0.000 1.055 344 A CA 0.861 52.942 52.037 0.073 0.000 0.756 344 A CB -1.275 17.760 19.000 0.058 0.000 0.986 344 A HN 0.911 nan 8.150 nan 0.000 0.505 345 G N 1.461 110.276 108.800 0.025 0.000 2.176 345 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.253 345 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.253 345 G C 0.989 175.865 174.900 -0.041 0.000 0.979 345 G CA 1.127 46.221 45.100 -0.010 0.000 0.641 345 G HN 1.102 nan 8.290 nan 0.000 0.530 346 T N -0.654 113.891 114.554 -0.015 0.000 2.708 346 T HA 0.232 4.582 4.350 -0.000 0.000 0.266 346 T C 1.193 175.839 174.700 -0.090 0.000 1.037 346 T CA 2.356 64.415 62.100 -0.069 0.000 1.146 346 T CB -0.035 68.864 68.868 0.052 0.000 0.865 346 T HN 0.930 nan 8.240 nan 0.000 0.435 347 T N 0.472 115.008 114.554 -0.031 0.000 2.762 347 T HA 0.501 4.851 4.350 -0.000 0.000 0.301 347 T C -2.346 172.331 174.700 -0.038 0.000 1.299 347 T CA -0.827 61.245 62.100 -0.046 0.000 1.005 347 T CB 1.866 70.717 68.868 -0.027 0.000 1.377 347 T HN 0.321 nan 8.240 nan 0.000 0.504 348 D N 0.004 120.363 120.400 -0.068 0.000 2.592 348 D HA 0.388 5.027 4.640 -0.000 0.000 0.263 348 D C 0.805 177.040 176.300 -0.107 0.000 1.132 348 D CA -0.823 53.137 54.000 -0.068 0.000 0.996 348 D CB 1.089 41.862 40.800 -0.045 0.000 1.442 348 D HN 0.555 nan 8.370 nan 0.000 0.486 349 K N -0.345 120.002 120.400 -0.089 0.000 2.113 349 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 349 K C 1.547 178.106 176.600 -0.068 0.000 1.047 349 K CA 1.717 57.946 56.287 -0.096 0.000 0.928 349 K CB 0.074 32.541 32.500 -0.055 0.000 0.716 349 K HN 0.557 nan 8.250 nan 0.000 0.446 350 E N 0.375 120.551 120.200 -0.040 0.000 2.047 350 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 350 E C 1.699 178.295 176.600 -0.007 0.000 0.987 350 E CA 1.191 57.585 56.400 -0.010 0.000 0.799 350 E CB 0.130 29.825 29.700 -0.007 0.000 0.752 350 E HN 0.369 nan 8.360 nan 0.000 0.449 351 E N 0.373 120.552 120.200 -0.035 0.000 2.051 351 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 351 E C 2.274 178.861 176.600 -0.022 0.000 0.991 351 E CA 1.206 57.587 56.400 -0.030 0.000 0.799 351 E CB -0.144 29.522 29.700 -0.057 0.000 0.748 351 E HN 0.374 nan 8.360 nan 0.000 0.449 352 I N 1.144 121.653 120.570 -0.102 0.000 2.163 352 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 352 I C 2.491 178.614 176.117 0.010 0.000 1.085 352 I CA 1.314 62.535 61.300 -0.132 0.000 1.347 352 I CB -0.467 37.254 38.000 -0.466 0.000 1.044 352 I HN 0.106 nan 8.210 nan 0.000 0.408 353 T N 0.714 115.266 114.554 -0.004 0.000 2.708 353 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 353 T C 2.074 176.880 174.700 0.177 0.000 1.037 353 T CA 1.425 63.555 62.100 0.050 0.000 1.146 353 T CB -0.379 68.541 68.868 0.086 0.000 0.865 353 T HN 0.480 nan 8.240 nan 0.000 0.435 354 A N 2.046 124.973 122.820 0.177 0.000 1.902 354 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 354 A C 2.611 180.321 177.584 0.210 0.000 1.181 354 A CA 2.238 54.402 52.037 0.212 0.000 0.623 354 A CB -0.970 18.096 19.000 0.110 0.000 0.818 354 A HN 0.614 nan 8.150 nan 0.000 0.443 355 S N -0.670 115.135 115.700 0.175 0.000 2.382 355 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 355 S C 1.787 176.575 174.600 0.314 0.000 1.027 355 S CA 1.434 59.757 58.200 0.205 0.000 0.991 355 S CB -0.489 62.819 63.200 0.179 0.000 0.823 355 S HN 0.226 nan 8.310 nan 0.000 0.469 356 L N 0.736 122.135 121.223 0.294 0.000 2.046 356 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 356 L C 2.302 179.216 176.870 0.074 0.000 1.077 356 L CA 1.512 56.434 54.840 0.137 0.000 0.747 356 L CB -1.437 40.550 42.059 -0.120 0.000 0.896 356 L HN 0.357 nan 8.230 nan 0.000 0.432 357 Y N -0.693 119.681 120.300 0.124 0.000 2.274 357 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 357 Y C 2.682 178.662 175.900 0.133 0.000 1.145 357 Y CA 0.959 59.128 58.100 0.115 0.000 1.203 357 Y CB -0.063 38.449 38.460 0.086 0.000 0.984 357 Y HN 0.138 nan 8.280 nan 0.000 0.533 358 R N -0.684 119.983 120.500 0.280 0.000 2.073 358 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 358 R C 2.146 178.576 176.300 0.216 0.000 1.134 358 R CA 1.662 57.889 56.100 0.211 0.000 0.952 358 R CB -0.735 29.659 30.300 0.156 0.000 0.850 358 R HN 0.191 nan 8.270 nan 0.000 0.433 359 V N 0.528 120.575 119.914 0.221 0.000 2.307 359 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 359 V C 2.379 178.633 176.094 0.268 0.000 1.045 359 V CA 1.536 63.967 62.300 0.219 0.000 1.024 359 V CB -0.275 31.679 31.823 0.219 0.000 0.651 359 V HN 0.121 nan 8.190 nan 0.000 0.449 360 V N 0.132 120.194 119.914 0.248 0.000 2.343 360 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 360 V C 2.276 178.621 176.094 0.418 0.000 1.051 360 V CA 2.158 64.656 62.300 0.329 0.000 1.036 360 V CB -0.699 31.258 31.823 0.222 0.000 0.654 360 V HN 0.541 nan 8.190 nan 0.000 0.451 361 D N 0.032 120.632 120.400 0.333 0.000 2.117 361 D HA -0.146 4.493 4.640 -0.000 0.000 0.197 361 D C 1.911 178.365 176.300 0.255 0.000 0.987 361 D CA 1.303 55.467 54.000 0.273 0.000 0.829 361 D CB -0.331 40.603 40.800 0.222 0.000 0.961 361 D HN 0.412 nan 8.370 nan 0.000 0.460 362 D N -0.582 119.986 120.400 0.280 0.000 2.144 362 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 362 D C 1.824 178.361 176.300 0.395 0.000 0.978 362 D CA 0.433 54.603 54.000 0.284 0.000 0.833 362 D CB -0.377 40.591 40.800 0.281 0.000 0.961 362 D HN 0.337 nan 8.370 nan 0.000 0.470 363 W N 1.519 122.992 121.300 0.289 0.000 2.381 363 W HA -0.016 4.644 4.660 -0.000 0.000 0.301 363 W C 1.957 178.693 176.519 0.362 0.000 1.205 363 W CA 0.832 58.407 57.345 0.384 0.000 1.285 363 W CB -0.425 29.160 29.460 0.207 0.000 1.133 363 W HN -0.147 nan 8.180 nan 0.000 0.521 364 I N 0.560 121.182 120.570 0.088 0.000 2.226 364 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 364 I C 2.258 178.312 176.117 -0.104 0.000 1.100 364 I CA 1.771 62.977 61.300 -0.155 0.000 1.374 364 I CB -0.484 37.550 38.000 0.057 0.000 1.057 364 I HN 0.048 nan 8.210 nan 0.000 0.413 365 E N 0.595 120.802 120.200 0.012 0.000 2.046 365 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 365 E C 1.469 178.026 176.600 -0.072 0.000 0.982 365 E CA 1.270 57.664 56.400 -0.010 0.000 0.800 365 E CB 0.039 29.765 29.700 0.043 0.000 0.756 365 E HN 0.420 nan 8.360 nan 0.000 0.449 366 D N -1.394 118.966 120.400 -0.067 0.000 2.323 366 D HA -0.033 4.607 4.640 -0.000 0.000 0.209 366 D C 0.727 176.693 176.300 -0.556 0.000 0.973 366 D CA 0.956 54.770 54.000 -0.310 0.000 0.874 366 D CB 0.267 40.820 40.800 -0.411 0.000 0.930 366 D HN 0.274 nan 8.370 nan 0.000 0.521 367 Y N -0.391 119.816 120.300 -0.154 0.000 3.116 367 Y HA 0.379 4.929 4.550 -0.000 0.000 0.220 367 Y C 2.187 177.847 175.900 -0.401 0.000 0.965 367 Y CA -0.010 57.975 58.100 -0.191 0.000 1.476 367 Y CB -0.712 37.707 38.460 -0.069 0.000 1.493 367 Y HN -0.136 nan 8.280 nan 0.000 0.423 368 A N 0.967 123.481 122.820 -0.510 0.000 1.892 368 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 368 A C 2.285 179.778 177.584 -0.152 0.000 1.188 368 A CA 2.984 54.773 52.037 -0.412 0.000 0.631 368 A CB -1.327 17.232 19.000 -0.736 0.000 0.822 368 A HN 0.528 nan 8.150 nan 0.000 0.447 369 S N -0.559 115.029 115.700 -0.187 0.000 2.419 369 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 369 S C 1.785 176.289 174.600 -0.159 0.000 1.016 369 S CA 1.017 59.143 58.200 -0.124 0.000 0.974 369 S CB -0.407 62.730 63.200 -0.106 0.000 0.786 369 S HN 0.524 nan 8.310 nan 0.000 0.492 370 R N 1.739 122.054 120.500 -0.308 0.000 2.237 370 R HA 0.138 4.478 4.340 -0.000 0.000 0.219 370 R C 1.855 178.005 176.300 -0.251 0.000 1.080 370 R CA 1.157 56.999 56.100 -0.429 0.000 0.995 370 R CB -0.893 28.721 30.300 -1.144 0.000 0.875 370 R HN 0.839 nan 8.270 nan 0.000 0.462 371 I N -2.713 117.784 120.570 -0.122 0.000 3.947 371 I HA 0.252 4.421 4.170 -0.000 0.000 0.327 371 I C -0.975 175.175 176.117 0.054 0.000 1.519 371 I CA -0.295 61.019 61.300 0.023 0.000 1.122 371 I CB 0.444 38.523 38.000 0.131 0.000 1.146 371 I HN -0.219 nan 8.210 nan 0.000 0.442 372 D N 1.520 121.933 120.400 0.022 0.000 2.870 372 D HA -0.268 4.372 4.640 -0.000 0.000 0.228 372 D C -0.200 176.140 176.300 0.067 0.000 1.147 372 D CA 0.827 54.842 54.000 0.025 0.000 0.757 372 D CB -1.593 39.213 40.800 0.011 0.000 1.091 372 D HN 0.520 nan 8.370 nan 0.000 0.429 373 F N 1.704 121.642 119.950 -0.020 0.000 2.472 373 F HA 0.188 4.715 4.527 -0.000 0.000 0.364 373 F C 0.737 176.543 175.800 0.010 0.000 1.090 373 F CA -0.393 57.620 58.000 0.021 0.000 1.188 373 F CB 0.622 39.657 39.000 0.058 0.000 1.105 373 F HN -0.340 nan 8.300 nan 0.000 0.536 374 K N 6.792 126.856 120.400 -0.560 0.000 2.171 374 K HA 0.354 4.673 4.320 -0.000 0.000 0.274 374 K C -0.278 176.083 176.600 -0.399 0.000 1.110 374 K CA -0.083 55.988 56.287 -0.359 0.000 0.952 374 K CB 0.212 32.554 32.500 -0.262 0.000 1.309 374 K HN 0.615 nan 8.250 nan 0.000 0.414 375 A N 2.492 125.269 122.820 -0.072 0.000 2.309 375 A HA 0.190 4.510 4.320 -0.000 0.000 0.298 375 A C -0.256 177.422 177.584 0.157 0.000 1.165 375 A CA -0.570 51.586 52.037 0.198 0.000 0.821 375 A CB 0.438 19.735 19.000 0.495 0.000 1.102 375 A HN 0.533 nan 8.150 nan 0.000 0.500 376 D N 2.337 122.841 120.400 0.174 0.000 2.443 376 D HA 0.156 4.796 4.640 -0.000 0.000 0.221 376 D C 1.420 177.839 176.300 0.198 0.000 1.097 376 D CA -0.432 53.655 54.000 0.144 0.000 0.865 376 D CB 0.736 41.596 40.800 0.100 0.000 1.034 376 D HN 0.672 nan 8.370 nan 0.000 0.511 377 R N 3.234 123.872 120.500 0.229 0.000 2.091 377 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 377 R C 1.049 177.520 176.300 0.285 0.000 1.136 377 R CA 1.710 57.983 56.100 0.289 0.000 0.959 377 R CB -0.405 30.110 30.300 0.358 0.000 0.856 377 R HN 0.314 nan 8.270 nan 0.000 0.437 378 D N 0.517 121.098 120.400 0.301 0.000 2.183 378 D HA -0.182 4.457 4.640 -0.000 0.000 0.203 378 D C 1.782 178.160 176.300 0.130 0.000 0.969 378 D CA 0.829 54.999 54.000 0.284 0.000 0.842 378 D CB -0.316 40.638 40.800 0.257 0.000 0.957 378 D HN 0.476 nan 8.370 nan 0.000 0.484 379 Q N 0.305 120.172 119.800 0.113 0.000 2.119 379 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 379 Q C 2.589 178.622 176.000 0.054 0.000 0.972 379 Q CA 0.818 56.668 55.803 0.077 0.000 0.847 379 Q CB 0.050 28.837 28.738 0.082 0.000 0.903 379 Q HN 0.388 nan 8.270 nan 0.000 0.433 380 I N -0.333 120.276 120.570 0.065 0.000 2.202 380 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 380 I C 2.193 178.276 176.117 -0.057 0.000 1.091 380 I CA 0.778 62.094 61.300 0.027 0.000 1.368 380 I CB -0.226 37.814 38.000 0.066 0.000 1.058 380 I HN 0.031 nan 8.210 nan 0.000 0.410 381 V N 1.033 120.868 119.914 -0.132 0.000 2.295 381 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 381 V C 2.416 178.423 176.094 -0.145 0.000 1.049 381 V CA 1.860 64.003 62.300 -0.262 0.000 1.024 381 V CB -0.668 30.764 31.823 -0.652 0.000 0.648 381 V HN 0.383 nan 8.190 nan 0.000 0.447 382 K N 0.148 120.509 120.400 -0.066 0.000 2.097 382 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 382 K C 2.281 178.868 176.600 -0.021 0.000 1.049 382 K CA 1.409 57.683 56.287 -0.023 0.000 0.933 382 K CB -0.398 32.112 32.500 0.017 0.000 0.717 382 K HN 0.486 nan 8.250 nan 0.000 0.442 383 A N 0.976 123.785 122.820 -0.018 0.000 1.933 383 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 383 A C 2.351 179.922 177.584 -0.022 0.000 1.175 383 A CA 1.366 53.397 52.037 -0.009 0.000 0.628 383 A CB -0.519 18.482 19.000 0.002 0.000 0.814 383 A HN 0.069 nan 8.150 nan 0.000 0.444 384 V N 0.084 119.968 119.914 -0.050 0.000 2.379 384 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 384 V C 2.466 178.531 176.094 -0.047 0.000 1.044 384 V CA 1.668 63.932 62.300 -0.060 0.000 1.036 384 V CB -0.743 31.004 31.823 -0.125 0.000 0.664 384 V HN 0.570 nan 8.190 nan 0.000 0.453 385 L N 0.499 121.686 121.223 -0.061 0.000 2.261 385 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 385 L C 2.628 179.489 176.870 -0.015 0.000 1.114 385 L CA 1.241 56.054 54.840 -0.044 0.000 0.777 385 L CB -0.812 41.219 42.059 -0.047 0.000 0.910 385 L HN 0.385 nan 8.230 nan 0.000 0.440 386 A N 0.374 123.189 122.820 -0.009 0.000 2.076 386 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 386 A C 2.284 179.874 177.584 0.011 0.000 1.160 386 A CA 1.606 53.645 52.037 0.002 0.000 0.653 386 A CB -0.883 18.119 19.000 0.004 0.000 0.801 386 A HN 0.463 nan 8.150 nan 0.000 0.455 387 G N -1.081 107.728 108.800 0.016 0.000 2.813 387 G HA2 0.248 4.208 3.960 -0.000 0.000 0.209 387 G HA3 0.248 4.208 3.960 -0.000 0.000 0.209 387 G C 0.527 175.453 174.900 0.042 0.000 1.150 387 G CA -0.311 44.807 45.100 0.031 0.000 0.785 387 G HN 0.415 nan 8.290 nan 0.000 0.535 388 L N 1.698 122.944 121.223 0.037 0.000 2.565 388 L HA 0.148 4.487 4.340 -0.000 0.000 0.275 388 L C 0.621 177.515 176.870 0.039 0.000 1.137 388 L CA -0.090 54.779 54.840 0.048 0.000 0.915 388 L CB 0.499 42.567 42.059 0.015 0.000 1.232 388 L HN 0.142 nan 8.230 nan 0.000 0.473 389 K N 0.000 120.430 120.400 0.049 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.309 56.287 0.038 0.000 0.838 389 K CB 0.000 32.521 32.500 0.035 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543