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 1a47_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASDTAVSNVV NYSTDVIYQI VTDRFVDGNT SNNPTGDLYD PTHTSLKKYF DATA SEQUENCE GGDWQGIINK INDGYLTGMG VTAIWISQPV ENIYAVLPDS TFGGSTSYHG DATA SEQUENCE YWARDFKRTN PYFGSFTDFQ NLINTAHAHN IKVIIDFAPN HTSPASETDP DATA SEQUENCE TYAENGRLYD NGTLLGGYTN DTNGYFHHYG GTDFSSYEDG IYRNLFDLAD DATA SEQUENCE LNQQNSTIDS YLKSAIKVWL DMGIDGIRLD AVKHMPFGWQ KNFMDSILSY DATA SEQUENCE RPVFTFGEWF LGTNEIDVNN TYFANESGMS LLDFRFSQKV RQVFRDNTDT DATA SEQUENCE MYGLDSMIQS TASDYNFIND MVTFIDNHDM DRFYNGGSTR PVEQALAFTL DATA SEQUENCE TSRGVPAIYY GTEQYMTGNG DPYNRAMMTS FNTSTTAYNV IKKLAPLRKS DATA SEQUENCE NPAIAYGTTQ QRWINNDVYI YERKFGNNVA LVAINRNLST SYNITGLYTA DATA SEQUENCE LPAGTYTDVL GGLLNGNSIS VASDGSVTPF TLSAGEVAVW QYVSSSNSPL DATA SEQUENCE IGHVGPTMTK AGQTITIDGR GFGTTSGQVL FGSTAGTIVS WDDTEVKVKV DATA SEQUENCE PSVTPGKYNI SLKTSSGATS NTYNNINILT GNQICVRFVV NNASTVYGEN DATA SEQUENCE VYLTGNVAEL GNWDTSKAIG PMFNQVVYQY PTWYYDVSVP AGTTIQFKFI DATA SEQUENCE KKNGNTITWE GGSNHTYTVP SSSTGTVIVN WQQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 S N 0.223 115.891 115.700 -0.053 0.000 2.638 2 S HA 0.557 5.021 4.470 -0.010 0.000 0.298 2 S C 0.464 175.019 174.600 -0.074 0.000 1.111 2 S CA 0.163 58.326 58.200 -0.061 0.000 1.027 2 S CB 1.234 64.395 63.200 -0.064 0.000 1.064 2 S HN 0.777 nan 8.310 nan 0.000 0.525 3 D N 1.164 121.522 120.400 -0.069 0.000 2.221 3 D HA -0.172 4.462 4.640 -0.010 0.000 0.204 3 D C 1.760 177.989 176.300 -0.117 0.000 0.982 3 D CA 1.763 55.719 54.000 -0.073 0.000 0.857 3 D CB -1.139 39.650 40.800 -0.018 0.000 0.934 3 D HN 0.766 nan 8.370 nan 0.000 0.475 4 T N -1.758 112.726 114.554 -0.118 0.000 3.118 4 T HA 0.283 4.627 4.350 -0.010 0.000 0.260 4 T C 1.059 175.663 174.700 -0.159 0.000 1.139 4 T CA 0.130 62.139 62.100 -0.151 0.000 1.085 4 T CB -0.274 68.515 68.868 -0.132 0.000 0.934 4 T HN 0.264 nan 8.240 nan 0.000 0.518 5 A N 1.240 123.977 122.820 -0.139 0.000 2.540 5 A HA 0.382 4.696 4.320 -0.010 0.000 0.239 5 A C 1.639 179.116 177.584 -0.178 0.000 1.061 5 A CA 0.113 52.068 52.037 -0.136 0.000 0.758 5 A CB 0.138 19.072 19.000 -0.110 0.000 0.991 5 A HN 0.494 nan 8.150 nan 0.000 0.502 6 V N 2.748 122.556 119.914 -0.178 0.000 2.913 6 V HA -0.129 3.985 4.120 -0.010 0.000 0.260 6 V C 2.027 177.973 176.094 -0.246 0.000 1.098 6 V CA 2.683 64.850 62.300 -0.222 0.000 1.121 6 V CB -0.646 31.053 31.823 -0.206 0.000 0.714 6 V HN 1.154 nan 8.190 nan 0.000 0.487 7 S N -0.361 115.225 115.700 -0.189 0.000 2.593 7 S HA 0.086 4.550 4.470 -0.010 0.000 0.217 7 S C 1.065 175.592 174.600 -0.121 0.000 0.966 7 S CA 0.223 58.330 58.200 -0.156 0.000 0.914 7 S CB -0.530 62.601 63.200 -0.114 0.000 0.776 7 S HN 0.582 nan 8.310 nan 0.000 0.523 8 N N 2.007 120.621 118.700 -0.144 0.000 3.034 8 N HA 0.246 4.980 4.740 -0.010 0.000 0.265 8 N C 0.430 175.863 175.510 -0.127 0.000 1.166 8 N CA -0.165 52.811 53.050 -0.123 0.000 1.081 8 N CB 0.615 39.018 38.487 -0.141 0.000 1.378 8 N HN 0.112 nan 8.380 nan 0.000 0.520 9 V N 1.688 121.584 119.914 -0.030 0.000 3.380 9 V HA -0.035 4.079 4.120 -0.010 0.000 0.268 9 V C 1.735 177.989 176.094 0.266 0.000 1.168 9 V CA 0.716 63.084 62.300 0.113 0.000 1.156 9 V CB 0.166 32.054 31.823 0.110 0.000 0.785 9 V HN 0.375 nan 8.190 nan 0.000 0.487 10 V N 0.348 120.354 119.914 0.153 0.000 3.650 10 V HA 0.234 4.348 4.120 -0.010 0.000 0.271 10 V C 0.512 176.724 176.094 0.197 0.000 1.281 10 V CA 0.487 62.912 62.300 0.208 0.000 1.120 10 V CB 0.046 31.944 31.823 0.126 0.000 0.856 10 V HN 0.614 nan 8.190 nan 0.000 0.443 11 N N -0.940 117.764 118.700 0.007 0.000 2.296 11 N HA 0.284 5.018 4.740 -0.010 0.000 0.294 11 N C -0.837 174.464 175.510 -0.348 0.000 1.033 11 N CA -0.344 52.520 53.050 -0.310 0.000 0.839 11 N CB 1.790 40.053 38.487 -0.374 0.000 1.395 11 N HN 0.032 nan 8.380 nan 0.000 0.479 12 Y N 0.778 120.628 120.300 -0.749 0.000 2.610 12 Y HA 0.267 4.811 4.550 -0.009 0.000 0.254 12 Y C 1.813 177.404 175.900 -0.516 0.000 1.110 12 Y CA -0.078 57.619 58.100 -0.672 0.000 1.238 12 Y CB 0.443 38.294 38.460 -1.015 0.000 1.322 12 Y HN 0.492 nan 8.280 nan 0.000 0.547 13 S N -0.363 115.116 115.700 -0.369 0.000 2.402 13 S HA -0.203 4.262 4.470 -0.010 0.000 0.233 13 S C 2.069 176.441 174.600 -0.380 0.000 1.030 13 S CA 2.167 60.170 58.200 -0.327 0.000 1.003 13 S CB -0.405 62.634 63.200 -0.268 0.000 0.813 13 S HN 0.658 nan 8.310 nan 0.000 0.477 14 T N -0.803 113.523 114.554 -0.381 0.000 3.086 14 T HA 0.147 4.491 4.350 -0.010 0.000 0.250 14 T C 0.146 174.683 174.700 -0.272 0.000 1.074 14 T CA -0.276 61.617 62.100 -0.346 0.000 0.988 14 T CB 0.018 68.691 68.868 -0.324 0.000 0.988 14 T HN 0.081 nan 8.240 nan 0.000 0.530 15 D N 0.783 121.023 120.400 -0.268 0.000 2.437 15 D HA 0.542 5.177 4.640 -0.010 0.000 0.259 15 D C -0.809 175.414 176.300 -0.128 0.000 1.118 15 D CA -0.459 53.414 54.000 -0.211 0.000 1.017 15 D CB 2.307 42.939 40.800 -0.279 0.000 1.120 15 D HN 0.037 nan 8.370 nan 0.000 0.541 16 V N 1.592 121.465 119.914 -0.069 0.000 2.488 16 V HA 0.284 4.399 4.120 -0.010 0.000 0.293 16 V C -0.026 176.110 176.094 0.071 0.000 1.027 16 V CA -0.646 61.645 62.300 -0.015 0.000 0.862 16 V CB 1.491 33.290 31.823 -0.040 0.000 1.008 16 V HN 0.341 nan 8.190 nan 0.000 0.428 17 I N 4.393 125.042 120.570 0.132 0.000 2.428 17 I HA 0.345 4.509 4.170 -0.010 0.000 0.289 17 I C -0.758 175.528 176.117 0.281 0.000 1.019 17 I CA -0.530 60.914 61.300 0.240 0.000 1.351 17 I CB 0.842 39.021 38.000 0.298 0.000 1.412 17 I HN 0.619 nan 8.210 nan 0.000 0.513 18 Y N 5.999 126.389 120.300 0.151 0.000 2.464 18 Y HA 0.216 4.760 4.550 -0.010 0.000 0.326 18 Y C 0.129 176.086 175.900 0.095 0.000 0.969 18 Y CA -0.563 57.599 58.100 0.102 0.000 1.270 18 Y CB 0.724 39.210 38.460 0.044 0.000 1.103 18 Y HN 0.520 nan 8.280 nan 0.000 0.491 19 Q N 6.511 126.199 119.800 -0.187 0.000 2.281 19 Q HA 0.304 4.638 4.340 -0.010 0.000 0.267 19 Q C -1.160 174.602 176.000 -0.397 0.000 1.053 19 Q CA 0.197 55.801 55.803 -0.331 0.000 0.905 19 Q CB 0.416 28.860 28.738 -0.489 0.000 1.195 19 Q HN 0.787 nan 8.270 nan 0.000 0.398 20 I N 3.727 124.050 120.570 -0.413 0.000 2.441 20 I HA 0.208 4.372 4.170 -0.010 0.000 0.295 20 I C -0.488 175.363 176.117 -0.444 0.000 0.994 20 I CA -0.892 60.124 61.300 -0.474 0.000 1.144 20 I CB 2.148 39.829 38.000 -0.532 0.000 1.314 20 I HN 0.330 nan 8.210 nan 0.000 0.445 21 V N 6.086 125.686 119.914 -0.523 0.000 2.218 21 V HA 0.031 4.145 4.120 -0.010 0.000 0.261 21 V C 1.132 176.999 176.094 -0.377 0.000 1.142 21 V CA 0.036 62.117 62.300 -0.366 0.000 0.965 21 V CB 0.054 31.798 31.823 -0.131 0.000 1.190 21 V HN 0.992 nan 8.190 nan 0.000 0.478 22 T N 2.355 116.678 114.554 -0.386 0.000 2.654 22 T HA -0.403 3.941 4.350 -0.010 0.000 0.251 22 T C 1.592 176.121 174.700 -0.285 0.000 1.163 22 T CA 2.787 64.628 62.100 -0.433 0.000 1.136 22 T CB -0.305 68.011 68.868 -0.920 0.000 0.839 22 T HN 0.773 nan 8.240 nan 0.000 0.466 23 D N 0.125 120.406 120.400 -0.198 0.000 2.178 23 D HA -0.086 4.548 4.640 -0.010 0.000 0.201 23 D C 1.894 178.198 176.300 0.007 0.000 0.980 23 D CA 0.697 54.717 54.000 0.032 0.000 0.842 23 D CB 0.140 41.014 40.800 0.124 0.000 0.948 23 D HN 0.130 nan 8.370 nan 0.000 0.472 24 R N -0.495 119.963 120.500 -0.071 0.000 2.427 24 R HA 0.121 4.456 4.340 -0.010 0.000 0.262 24 R C 0.584 176.859 176.300 -0.043 0.000 0.943 24 R CA -0.152 55.920 56.100 -0.047 0.000 1.081 24 R CB -0.447 29.841 30.300 -0.020 0.000 1.166 24 R HN 0.287 nan 8.270 nan 0.000 0.534 25 F N 0.010 119.833 119.950 -0.212 0.000 2.304 25 F HA 0.254 4.775 4.527 -0.010 0.000 0.267 25 F C 0.258 176.105 175.800 0.079 0.000 1.062 25 F CA 0.185 58.116 58.000 -0.115 0.000 1.112 25 F CB 0.546 39.465 39.000 -0.136 0.000 1.118 25 F HN -0.340 nan 8.300 nan 0.000 0.575 26 V N 1.168 121.123 119.914 0.068 0.000 2.655 26 V HA 0.199 4.313 4.120 -0.010 0.000 0.301 26 V C -1.536 174.589 176.094 0.051 0.000 1.082 26 V CA -1.058 61.221 62.300 -0.035 0.000 0.899 26 V CB 1.498 33.197 31.823 -0.206 0.000 1.014 26 V HN 0.190 nan 8.190 nan 0.000 0.429 27 D N 3.597 124.033 120.400 0.060 0.000 2.508 27 D HA 0.244 4.878 4.640 -0.010 0.000 0.224 27 D C 1.290 177.620 176.300 0.050 0.000 1.171 27 D CA 0.516 54.568 54.000 0.086 0.000 1.006 27 D CB 1.151 42.035 40.800 0.139 0.000 1.073 27 D HN 0.679 nan 8.370 nan 0.000 0.513 28 G N 2.947 111.776 108.800 0.048 0.000 2.650 28 G HA2 -0.150 3.804 3.960 -0.010 0.000 0.214 28 G HA3 -0.150 3.804 3.960 -0.010 0.000 0.214 28 G C 0.658 175.580 174.900 0.036 0.000 1.136 28 G CA -0.148 44.972 45.100 0.034 0.000 0.789 28 G HN 0.487 nan 8.290 nan 0.000 0.536 29 N N -0.806 117.919 118.700 0.041 0.000 2.572 29 N HA 0.159 4.893 4.740 -0.010 0.000 0.287 29 N C 0.948 176.466 175.510 0.013 0.000 1.136 29 N CA 0.174 53.242 53.050 0.029 0.000 0.900 29 N CB 1.144 39.653 38.487 0.037 0.000 1.484 29 N HN -0.081 nan 8.380 nan 0.000 0.526 30 T N -0.592 113.964 114.554 0.002 0.000 3.023 30 T HA -0.077 4.268 4.350 -0.010 0.000 0.266 30 T C 1.749 176.411 174.700 -0.063 0.000 1.093 30 T CA 1.302 63.385 62.100 -0.028 0.000 1.129 30 T CB -0.341 68.524 68.868 -0.005 0.000 0.899 30 T HN 0.417 nan 8.240 nan 0.000 0.491 31 S N 3.258 118.937 115.700 -0.034 0.000 2.442 31 S HA -0.178 4.287 4.470 -0.010 0.000 0.236 31 S C 1.814 176.388 174.600 -0.045 0.000 1.007 31 S CA 1.232 59.411 58.200 -0.036 0.000 0.965 31 S CB -0.864 62.326 63.200 -0.016 0.000 0.773 31 S HN 0.781 nan 8.310 nan 0.000 0.504 32 N N 1.192 119.870 118.700 -0.037 0.000 2.336 32 N HA 0.105 4.839 4.740 -0.010 0.000 0.189 32 N C -0.431 175.069 175.510 -0.017 0.000 1.113 32 N CA -0.250 52.789 53.050 -0.018 0.000 0.858 32 N CB -0.814 37.670 38.487 -0.004 0.000 0.970 32 N HN 0.194 nan 8.380 nan 0.000 0.471 33 N N 2.141 120.750 118.700 -0.151 0.000 2.416 33 N HA 0.190 4.924 4.740 -0.010 0.000 0.246 33 N C -2.312 172.939 175.510 -0.431 0.000 1.260 33 N CA -0.925 51.895 53.050 -0.384 0.000 0.897 33 N CB 0.152 38.184 38.487 -0.759 0.000 1.110 33 N HN 0.227 nan 8.380 nan 0.000 0.439 34 P HA 0.244 nan 4.420 nan 0.000 0.274 34 P C -0.456 176.648 177.300 -0.326 0.000 1.246 34 P CA -0.153 62.540 63.100 -0.679 0.000 0.795 34 P CB 0.590 31.603 31.700 -1.145 0.000 1.006 35 T N -0.605 113.851 114.554 -0.163 0.000 2.924 35 T HA 0.627 4.971 4.350 -0.010 0.000 0.291 35 T C 0.227 174.936 174.700 0.015 0.000 1.045 35 T CA 0.481 62.563 62.100 -0.030 0.000 1.015 35 T CB 1.372 70.222 68.868 -0.030 0.000 1.103 35 T HN 0.811 nan 8.240 nan 0.000 0.496 36 G N 2.197 111.030 108.800 0.055 0.000 2.528 36 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.262 36 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.262 36 G C 0.533 175.473 174.900 0.067 0.000 1.200 36 G CA 0.487 45.617 45.100 0.050 0.000 0.951 36 G HN 0.680 nan 8.290 nan 0.000 0.566 37 D N 0.163 120.598 120.400 0.058 0.000 2.158 37 D HA -0.099 4.535 4.640 -0.010 0.000 0.197 37 D C 2.689 179.045 176.300 0.092 0.000 0.995 37 D CA 1.434 55.475 54.000 0.070 0.000 0.846 37 D CB -0.215 40.627 40.800 0.069 0.000 0.941 37 D HN 0.372 nan 8.370 nan 0.000 0.456 38 L N -0.589 120.681 121.223 0.079 0.000 2.013 38 L HA -0.201 4.133 4.340 -0.010 0.000 0.212 38 L C 1.186 178.161 176.870 0.176 0.000 1.073 38 L CA 1.035 55.925 54.840 0.083 0.000 0.753 38 L CB -0.329 41.659 42.059 -0.118 0.000 0.890 38 L HN 0.127 nan 8.230 nan 0.000 0.432 39 Y N 0.326 120.615 120.300 -0.018 0.000 2.335 39 Y HA 0.250 4.794 4.550 -0.010 0.000 0.323 39 Y C -0.360 175.601 175.900 0.101 0.000 1.224 39 Y CA -1.474 56.649 58.100 0.039 0.000 1.241 39 Y CB 1.078 39.519 38.460 -0.033 0.000 1.235 39 Y HN -0.046 nan 8.280 nan 0.000 0.492 40 D N 6.240 126.353 120.400 -0.479 0.000 2.381 40 D HA 0.292 4.926 4.640 -0.010 0.000 0.245 40 D C -2.335 173.530 176.300 -0.724 0.000 1.297 40 D CA -2.052 51.699 54.000 -0.414 0.000 0.931 40 D CB 1.277 42.089 40.800 0.019 0.000 1.334 40 D HN 0.227 nan 8.370 nan 0.000 0.535 41 P HA -0.176 nan 4.420 nan 0.000 0.217 41 P C 1.419 178.318 177.300 -0.669 0.000 1.148 41 P CA 1.502 64.173 63.100 -0.714 0.000 0.828 41 P CB -0.072 31.405 31.700 -0.373 0.000 0.783 42 T N -4.065 110.187 114.554 -0.504 0.000 2.904 42 T HA -0.171 4.173 4.350 -0.010 0.000 0.267 42 T C 0.782 175.156 174.700 -0.544 0.000 1.059 42 T CA 1.222 63.052 62.100 -0.450 0.000 1.137 42 T CB -1.375 67.346 68.868 -0.245 0.000 0.879 42 T HN 0.352 nan 8.240 nan 0.000 0.467 43 H N 0.146 118.743 119.070 -0.790 0.000 2.976 43 H HA -0.152 4.398 4.556 -0.010 0.000 0.273 43 H C 1.145 176.114 175.328 -0.599 0.000 1.259 43 H CA 0.485 55.637 56.048 -1.493 0.000 1.122 43 H CB -2.189 26.894 29.762 -1.132 0.000 1.298 43 H HN 0.679 nan 8.280 nan 0.000 0.379 44 T N -4.769 109.715 114.554 -0.117 0.000 3.034 44 T HA 0.100 4.445 4.350 -0.010 0.000 0.248 44 T C 1.134 175.963 174.700 0.216 0.000 1.040 44 T CA 0.512 62.658 62.100 0.078 0.000 1.107 44 T CB 0.563 69.448 68.868 0.029 0.000 0.932 44 T HN 0.141 nan 8.240 nan 0.000 0.474 45 S N 1.592 117.440 115.700 0.247 0.000 2.701 45 S HA 0.386 4.850 4.470 -0.010 0.000 0.317 45 S C 1.129 175.827 174.600 0.163 0.000 1.149 45 S CA -0.480 57.861 58.200 0.235 0.000 1.052 45 S CB -0.729 62.575 63.200 0.173 0.000 1.257 45 S HN 0.440 nan 8.310 nan 0.000 0.532 46 L N 3.791 125.016 121.223 0.004 0.000 2.351 46 L HA -0.081 4.254 4.340 -0.010 0.000 0.220 46 L C 1.930 178.293 176.870 -0.844 0.000 1.127 46 L CA 1.185 55.766 54.840 -0.431 0.000 0.786 46 L CB -0.167 41.600 42.059 -0.487 0.000 0.914 46 L HN 0.496 nan 8.230 nan 0.000 0.443 47 K N -0.482 119.540 120.400 -0.631 0.000 2.440 47 K HA 0.188 4.502 4.320 -0.010 0.000 0.206 47 K C 0.045 176.406 176.600 -0.399 0.000 1.025 47 K CA -0.007 55.961 56.287 -0.532 0.000 1.135 47 K CB 0.606 32.950 32.500 -0.260 0.000 0.856 47 K HN 0.171 nan 8.250 nan 0.000 0.502 48 K N -0.059 120.044 120.400 -0.495 0.000 2.258 48 K HA 0.311 4.625 4.320 -0.010 0.000 0.236 48 K C -0.842 175.536 176.600 -0.370 0.000 1.008 48 K CA -0.854 55.300 56.287 -0.221 0.000 0.869 48 K CB 1.032 33.559 32.500 0.045 0.000 1.171 48 K HN -0.154 nan 8.250 nan 0.000 0.447 49 Y N 1.324 121.573 120.300 -0.085 0.000 2.526 49 Y HA -0.051 4.493 4.550 -0.010 0.000 0.330 49 Y C 0.686 176.789 175.900 0.338 0.000 1.156 49 Y CA 0.502 58.615 58.100 0.022 0.000 1.419 49 Y CB 0.245 38.706 38.460 0.001 0.000 1.250 49 Y HN 0.521 nan 8.280 nan 0.000 0.540 50 F N 0.571 120.598 119.950 0.128 0.000 2.678 50 F HA 0.231 4.752 4.527 -0.009 0.000 0.291 50 F C 1.753 177.749 175.800 0.326 0.000 1.123 50 F CA 0.444 58.471 58.000 0.044 0.000 1.395 50 F CB -0.080 38.664 39.000 -0.426 0.000 1.121 50 F HN 0.723 nan 8.300 nan 0.000 0.592 51 G N -0.369 108.723 108.800 0.487 0.000 2.205 51 G HA2 -0.130 3.824 3.960 -0.010 0.000 0.180 51 G HA3 -0.130 3.824 3.960 -0.010 0.000 0.180 51 G C 0.757 175.793 174.900 0.227 0.000 1.004 51 G CA -0.312 44.986 45.100 0.329 0.000 0.670 51 G HN 0.648 nan 8.290 nan 0.000 0.496 52 G N 0.770 109.696 108.800 0.210 0.000 2.305 52 G HA2 0.512 4.466 3.960 -0.010 0.000 0.243 52 G HA3 0.512 4.466 3.960 -0.010 0.000 0.243 52 G C -0.008 174.947 174.900 0.092 0.000 1.288 52 G CA 1.033 46.206 45.100 0.123 0.000 0.901 52 G HN 0.967 nan 8.290 nan 0.000 0.516 53 D N -0.041 120.388 120.400 0.048 0.000 2.610 53 D HA 0.273 4.907 4.640 -0.010 0.000 0.271 53 D C 0.569 176.904 176.300 0.058 0.000 1.174 53 D CA -0.997 52.987 54.000 -0.027 0.000 0.949 53 D CB 0.412 41.230 40.800 0.030 0.000 1.430 53 D HN 0.309 nan 8.370 nan 0.000 0.467 54 W N -0.332 121.018 121.300 0.083 0.000 2.350 54 W HA -0.084 4.570 4.660 -0.010 0.000 0.289 54 W C 2.026 178.588 176.519 0.071 0.000 1.215 54 W CA 1.066 58.456 57.345 0.074 0.000 1.236 54 W CB -0.901 28.640 29.460 0.136 0.000 1.130 54 W HN 0.594 nan 8.180 nan 0.000 0.541 55 Q N 0.392 120.353 119.800 0.269 0.000 2.170 55 Q HA -0.060 4.275 4.340 -0.010 0.000 0.203 55 Q C 2.382 178.457 176.000 0.125 0.000 0.976 55 Q CA 2.307 58.212 55.803 0.170 0.000 0.858 55 Q CB -0.925 27.887 28.738 0.124 0.000 0.907 55 Q HN 0.146 nan 8.270 nan 0.000 0.433 56 G N 0.441 109.319 108.800 0.130 0.000 2.408 56 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.217 56 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.217 56 G C 1.390 176.390 174.900 0.167 0.000 1.150 56 G CA 0.912 46.072 45.100 0.101 0.000 0.776 56 G HN 0.427 nan 8.290 nan 0.000 0.542 57 I N 0.427 121.147 120.570 0.251 0.000 2.252 57 I HA -0.091 4.074 4.170 -0.010 0.000 0.245 57 I C 2.610 178.819 176.117 0.152 0.000 1.102 57 I CA 0.714 62.177 61.300 0.271 0.000 1.385 57 I CB -0.275 37.843 38.000 0.197 0.000 1.064 57 I HN 0.114 nan 8.210 nan 0.000 0.414 58 I N 1.363 121.999 120.570 0.110 0.000 2.264 58 I HA -0.315 3.850 4.170 -0.010 0.000 0.248 58 I C 2.160 178.283 176.117 0.011 0.000 1.111 58 I CA 1.370 62.699 61.300 0.049 0.000 1.382 58 I CB -0.527 37.511 38.000 0.063 0.000 1.060 58 I HN 0.339 nan 8.210 nan 0.000 0.418 59 N N 0.832 119.542 118.700 0.016 0.000 2.142 59 N HA -0.151 4.583 4.740 -0.010 0.000 0.186 59 N C 1.756 177.230 175.510 -0.060 0.000 1.023 59 N CA 1.057 54.086 53.050 -0.035 0.000 0.852 59 N CB -0.303 38.145 38.487 -0.065 0.000 0.998 59 N HN 0.117 nan 8.380 nan 0.000 0.424 60 K N 0.868 121.257 120.400 -0.018 0.000 2.283 60 K HA 0.131 4.446 4.320 -0.010 0.000 0.202 60 K C 1.864 178.497 176.600 0.056 0.000 1.048 60 K CA 0.305 56.609 56.287 0.028 0.000 0.948 60 K CB -0.249 32.387 32.500 0.227 0.000 0.742 60 K HN 0.299 nan 8.250 nan 0.000 0.458 61 I N -0.224 120.334 120.570 -0.019 0.000 2.296 61 I HA -0.201 3.963 4.170 -0.010 0.000 0.242 61 I C 1.425 177.364 176.117 -0.296 0.000 1.087 61 I CA 0.951 62.161 61.300 -0.150 0.000 1.393 61 I CB -0.199 37.687 38.000 -0.190 0.000 1.093 61 I HN 0.207 nan 8.210 nan 0.000 0.421 62 N N 0.863 119.419 118.700 -0.240 0.000 2.289 62 N HA -0.208 4.526 4.740 -0.010 0.000 0.184 62 N C 1.172 176.638 175.510 -0.075 0.000 1.016 62 N CA 1.283 54.226 53.050 -0.178 0.000 0.872 62 N CB -0.004 38.446 38.487 -0.063 0.000 0.973 62 N HN 0.453 nan 8.380 nan 0.000 0.433 63 D N -0.749 119.617 120.400 -0.057 0.000 2.348 63 D HA 0.042 4.676 4.640 -0.010 0.000 0.211 63 D C 1.273 177.585 176.300 0.019 0.000 0.998 63 D CA 0.792 54.779 54.000 -0.021 0.000 0.873 63 D CB -0.125 40.646 40.800 -0.048 0.000 0.925 63 D HN 0.208 nan 8.370 nan 0.000 0.524 64 G N -0.313 108.498 108.800 0.018 0.000 2.175 64 G HA2 -0.414 3.541 3.960 -0.010 0.000 0.244 64 G HA3 -0.414 3.541 3.960 -0.010 0.000 0.244 64 G C 0.610 175.573 174.900 0.104 0.000 0.982 64 G CA 0.375 45.503 45.100 0.046 0.000 0.641 64 G HN 0.361 nan 8.290 nan 0.000 0.527 65 Y N 0.955 121.274 120.300 0.032 0.000 2.049 65 Y HA 0.019 4.564 4.550 -0.010 0.000 0.277 65 Y C 2.732 178.709 175.900 0.128 0.000 1.143 65 Y CA 2.530 60.706 58.100 0.126 0.000 1.115 65 Y CB -0.508 38.038 38.460 0.144 0.000 0.975 65 Y HN 0.273 nan 8.280 nan 0.000 0.487 66 L N -0.647 120.590 121.223 0.023 0.000 1.994 66 L HA -0.248 4.086 4.340 -0.010 0.000 0.208 66 L C 2.533 179.288 176.870 -0.190 0.000 1.071 66 L CA 2.066 56.791 54.840 -0.193 0.000 0.745 66 L CB -1.300 40.694 42.059 -0.110 0.000 0.892 66 L HN 0.372 nan 8.230 nan 0.000 0.431 67 T N -2.017 112.485 114.554 -0.086 0.000 2.665 67 T HA -0.186 4.158 4.350 -0.010 0.000 0.268 67 T C 1.918 176.577 174.700 -0.069 0.000 1.035 67 T CA 1.230 63.294 62.100 -0.059 0.000 1.151 67 T CB -1.276 67.590 68.868 -0.002 0.000 0.862 67 T HN 0.457 nan 8.240 nan 0.000 0.438 68 G N 0.456 109.234 108.800 -0.036 0.000 2.470 68 G HA2 -0.107 3.847 3.960 -0.010 0.000 0.220 68 G HA3 -0.107 3.847 3.960 -0.010 0.000 0.220 68 G C 1.487 176.347 174.900 -0.066 0.000 1.121 68 G CA 0.679 45.788 45.100 0.014 0.000 0.766 68 G HN 0.508 nan 8.290 nan 0.000 0.553 69 M N -0.207 119.218 119.600 -0.292 0.000 2.447 69 M HA 0.211 4.685 4.480 -0.010 0.000 0.264 69 M C 1.775 177.854 176.300 -0.368 0.000 1.095 69 M CA 1.237 56.155 55.300 -0.636 0.000 1.125 69 M CB 0.330 32.381 32.600 -0.914 0.000 1.389 69 M HN 0.368 nan 8.290 nan 0.000 0.459 70 G N 0.357 109.019 108.800 -0.230 0.000 2.148 70 G HA2 -0.174 3.780 3.960 -0.010 0.000 0.203 70 G HA3 -0.174 3.780 3.960 -0.010 0.000 0.203 70 G C -0.096 174.721 174.900 -0.138 0.000 0.993 70 G CA -0.023 44.982 45.100 -0.159 0.000 0.661 70 G HN 0.306 nan 8.290 nan 0.000 0.518 71 V N 1.948 121.771 119.914 -0.152 0.000 2.521 71 V HA 0.429 4.543 4.120 -0.010 0.000 0.286 71 V C 1.790 177.851 176.094 -0.056 0.000 1.034 71 V CA 1.403 63.649 62.300 -0.091 0.000 1.045 71 V CB 1.278 33.033 31.823 -0.113 0.000 0.974 71 V HN 0.749 nan 8.190 nan 0.000 0.480 72 T N 1.445 115.976 114.554 -0.038 0.000 3.023 72 T HA 0.592 4.936 4.350 -0.010 0.000 0.253 72 T C 0.268 174.960 174.700 -0.013 0.000 1.038 72 T CA 0.433 62.502 62.100 -0.052 0.000 0.962 72 T CB 0.425 69.226 68.868 -0.112 0.000 1.018 72 T HN 0.953 nan 8.240 nan 0.000 0.521 73 A N 1.415 124.274 122.820 0.065 0.000 2.574 73 A HA 0.740 5.054 4.320 -0.010 0.000 0.297 73 A C -1.237 176.484 177.584 0.228 0.000 1.062 73 A CA -1.235 50.897 52.037 0.157 0.000 0.686 73 A CB 1.132 20.278 19.000 0.243 0.000 1.285 73 A HN 0.761 nan 8.150 nan 0.000 0.403 74 I N -2.086 118.634 120.570 0.249 0.000 2.545 74 I HA 0.819 4.983 4.170 -0.010 0.000 0.292 74 I C -1.107 175.217 176.117 0.344 0.000 1.040 74 I CA -0.669 60.791 61.300 0.267 0.000 1.068 74 I CB 1.949 40.052 38.000 0.172 0.000 1.251 74 I HN 0.761 nan 8.210 nan 0.000 0.424 75 W N 9.349 130.731 121.300 0.137 0.000 2.299 75 W HA 0.696 5.350 4.660 -0.010 0.000 0.319 75 W C -1.027 175.522 176.519 0.050 0.000 1.008 75 W CA -1.941 55.481 57.345 0.127 0.000 1.384 75 W CB 0.545 30.125 29.460 0.199 0.000 1.220 75 W HN 0.636 nan 8.180 nan 0.000 0.402 76 I N 2.384 123.115 120.570 0.269 0.000 2.797 76 I HA 0.607 4.771 4.170 -0.010 0.000 0.310 76 I C 0.665 176.828 176.117 0.076 0.000 0.990 76 I CA -0.783 60.554 61.300 0.061 0.000 1.228 76 I CB 1.003 39.063 38.000 0.101 0.000 1.406 76 I HN 0.169 nan 8.210 nan 0.000 0.534 77 S N 1.385 117.028 115.700 -0.096 0.000 2.589 77 S HA 0.014 4.478 4.470 -0.010 0.000 0.265 77 S C -0.028 174.553 174.600 -0.031 0.000 1.342 77 S CA -0.478 57.635 58.200 -0.145 0.000 1.005 77 S CB 0.440 63.480 63.200 -0.265 0.000 0.909 77 S HN 0.714 nan 8.310 nan 0.000 0.555 78 Q N 2.012 121.726 119.800 -0.142 0.000 2.262 78 Q HA -0.007 4.327 4.340 -0.010 0.000 0.298 78 Q C -1.695 174.297 176.000 -0.013 0.000 1.083 78 Q CA -0.898 54.827 55.803 -0.130 0.000 0.962 78 Q CB 0.523 29.118 28.738 -0.238 0.000 1.104 78 Q HN 0.278 nan 8.270 nan 0.000 0.376 79 P HA -0.036 nan 4.420 nan 0.000 0.240 79 P C 0.214 177.502 177.300 -0.020 0.000 1.190 79 P CA 0.256 63.398 63.100 0.071 0.000 0.781 79 P CB -0.140 31.289 31.700 -0.452 0.000 0.931 80 V N -1.609 118.177 119.914 -0.213 0.000 3.051 80 V HA 0.194 4.308 4.120 -0.010 0.000 0.306 80 V C 0.478 176.481 176.094 -0.151 0.000 1.083 80 V CA -0.935 61.331 62.300 -0.056 0.000 1.104 80 V CB 0.217 31.959 31.823 -0.134 0.000 1.027 80 V HN -0.038 nan 8.190 nan 0.000 0.483 81 E N 3.210 123.340 120.200 -0.117 0.000 2.465 81 E HA 0.030 4.374 4.350 -0.010 0.000 0.260 81 E C -0.198 176.221 176.600 -0.302 0.000 0.980 81 E CA 0.234 56.506 56.400 -0.213 0.000 0.927 81 E CB 0.214 29.843 29.700 -0.119 0.000 0.934 81 E HN 0.873 nan 8.360 nan 0.000 0.459 82 N N 3.021 121.473 118.700 -0.414 0.000 2.432 82 N HA 0.286 5.020 4.740 -0.010 0.000 0.292 82 N C 0.103 175.291 175.510 -0.538 0.000 1.193 82 N CA -0.681 52.148 53.050 -0.368 0.000 0.878 82 N CB 1.109 39.408 38.487 -0.313 0.000 1.252 82 N HN 0.458 nan 8.380 nan 0.000 0.520 83 I N -0.915 119.507 120.570 -0.246 0.000 2.948 83 I HA -0.057 4.107 4.170 -0.010 0.000 0.290 83 I C -0.109 175.812 176.117 -0.326 0.000 1.226 83 I CA 0.232 61.408 61.300 -0.206 0.000 1.413 83 I CB 0.212 38.223 38.000 0.019 0.000 1.352 83 I HN 0.592 nan 8.210 nan 0.000 0.597 84 Y N 3.303 123.645 120.300 0.069 0.000 2.467 84 Y HA 0.496 5.040 4.550 -0.010 0.000 0.250 84 Y C 1.344 177.292 175.900 0.079 0.000 1.155 84 Y CA 0.092 58.239 58.100 0.078 0.000 1.249 84 Y CB -0.062 38.416 38.460 0.031 0.000 1.146 84 Y HN 0.714 nan 8.280 nan 0.000 0.524 85 A N 0.577 123.499 122.820 0.169 0.000 2.371 85 A HA 0.486 4.801 4.320 -0.010 0.000 0.257 85 A C -0.267 177.394 177.584 0.128 0.000 1.089 85 A CA -0.357 51.746 52.037 0.109 0.000 0.794 85 A CB 0.276 19.289 19.000 0.021 0.000 1.029 85 A HN 0.028 nan 8.150 nan 0.000 0.488 86 V N 4.765 124.744 119.914 0.108 0.000 2.304 86 V HA 0.143 4.258 4.120 -0.010 0.000 0.262 86 V C 0.347 176.500 176.094 0.098 0.000 1.061 86 V CA -0.182 62.195 62.300 0.128 0.000 0.872 86 V CB -0.250 31.643 31.823 0.116 0.000 1.077 86 V HN 0.698 nan 8.190 nan 0.000 0.480 87 L N 6.758 128.049 121.223 0.112 0.000 2.483 87 L HA 0.244 4.578 4.340 -0.010 0.000 0.275 87 L C -1.970 174.978 176.870 0.129 0.000 1.220 87 L CA -1.355 53.526 54.840 0.068 0.000 0.833 87 L CB 0.386 42.465 42.059 0.033 0.000 1.102 87 L HN 0.350 nan 8.230 nan 0.000 0.490 88 P HA 0.224 nan 4.420 nan 0.000 0.280 88 P C -1.364 176.024 177.300 0.148 0.000 1.244 88 P CA -0.168 63.013 63.100 0.136 0.000 0.784 88 P CB 0.970 32.748 31.700 0.132 0.000 0.913 89 D N 0.090 120.575 120.400 0.141 0.000 2.964 89 D HA 0.220 4.854 4.640 -0.010 0.000 0.234 89 D C 0.959 177.325 176.300 0.109 0.000 1.223 89 D CA -0.407 53.688 54.000 0.158 0.000 0.889 89 D CB 1.424 42.369 40.800 0.242 0.000 1.609 89 D HN 0.126 nan 8.370 nan 0.000 0.523 90 S N 0.940 116.685 115.700 0.076 0.000 2.395 90 S HA -0.108 4.356 4.470 -0.010 0.000 0.225 90 S C 1.551 176.131 174.600 -0.033 0.000 1.027 90 S CA 0.963 59.178 58.200 0.024 0.000 0.965 90 S CB -0.142 63.067 63.200 0.014 0.000 0.812 90 S HN 0.503 nan 8.310 nan 0.000 0.482 91 T N 1.485 115.987 114.554 -0.088 0.000 2.770 91 T HA 0.203 4.547 4.350 -0.010 0.000 0.258 91 T C 1.069 175.472 174.700 -0.494 0.000 1.039 91 T CA 1.034 62.920 62.100 -0.358 0.000 1.143 91 T CB -0.433 68.086 68.868 -0.581 0.000 0.866 91 T HN 0.497 nan 8.240 nan 0.000 0.428 92 F N 0.853 120.821 119.950 0.030 0.000 2.749 92 F HA 0.444 4.965 4.527 -0.010 0.000 0.300 92 F C 1.715 177.533 175.800 0.030 0.000 1.103 92 F CA -0.410 57.601 58.000 0.018 0.000 1.342 92 F CB -0.379 38.611 39.000 -0.017 0.000 1.098 92 F HN 0.256 nan 8.300 nan 0.000 0.586 93 G N 1.027 109.924 108.800 0.161 0.000 2.359 93 G HA2 0.166 4.120 3.960 -0.010 0.000 0.298 93 G HA3 0.166 4.120 3.960 -0.010 0.000 0.298 93 G C 0.351 175.334 174.900 0.138 0.000 1.030 93 G CA 0.187 45.359 45.100 0.119 0.000 1.149 93 G HN 1.109 nan 8.290 nan 0.000 0.512 94 G N -2.087 106.812 108.800 0.165 0.000 2.350 94 G HA2 0.517 4.471 3.960 -0.010 0.000 0.274 94 G HA3 0.517 4.471 3.960 -0.010 0.000 0.274 94 G C -0.724 174.277 174.900 0.168 0.000 1.621 94 G CA 0.357 45.548 45.100 0.151 0.000 0.935 94 G HN 1.615 nan 8.290 nan 0.000 0.694 95 S N 0.485 116.302 115.700 0.194 0.000 2.707 95 S HA 0.861 5.325 4.470 -0.010 0.000 0.303 95 S C 0.369 175.161 174.600 0.320 0.000 1.132 95 S CA 0.400 58.753 58.200 0.256 0.000 1.046 95 S CB 1.078 64.481 63.200 0.338 0.000 1.004 95 S HN 1.698 nan 8.310 nan 0.000 0.483 96 T N 0.502 115.180 114.554 0.207 0.000 2.905 96 T HA 0.515 4.859 4.350 -0.010 0.000 0.283 96 T C 0.847 175.317 174.700 -0.383 0.000 1.031 96 T CA -0.324 61.858 62.100 0.137 0.000 1.002 96 T CB 1.064 70.038 68.868 0.176 0.000 1.200 96 T HN 0.536 nan 8.240 nan 0.000 0.560 97 S N -0.278 115.181 115.700 -0.402 0.000 2.743 97 S HA 0.037 4.501 4.470 -0.010 0.000 0.230 97 S C 1.488 175.357 174.600 -1.218 0.000 0.950 97 S CA -0.344 57.261 58.200 -0.992 0.000 0.976 97 S CB -1.491 61.513 63.200 -0.327 0.000 0.779 97 S HN 0.808 nan 8.310 nan 0.000 0.487 98 Y N 2.723 122.211 120.300 -1.353 0.000 2.241 98 Y HA -0.290 4.254 4.550 -0.010 0.000 0.286 98 Y C 2.007 177.456 175.900 -0.751 0.000 1.166 98 Y CA 1.730 58.992 58.100 -1.397 0.000 1.203 98 Y CB -1.485 36.296 38.460 -1.131 0.000 0.977 98 Y HN 0.614 nan 8.280 nan 0.000 0.529 99 H N -1.359 116.903 119.070 -1.348 0.000 2.502 99 H HA 0.304 4.854 4.556 -0.010 0.000 0.283 99 H C 1.961 176.891 175.328 -0.664 0.000 1.015 99 H CA 0.252 55.722 56.048 -0.964 0.000 1.298 99 H CB -0.674 28.517 29.762 -0.952 0.000 1.411 99 H HN 0.420 nan 8.280 nan 0.000 0.556 100 G N -0.245 108.137 108.800 -0.697 0.000 2.143 100 G HA2 -0.359 3.596 3.960 -0.010 0.000 0.248 100 G HA3 -0.359 3.596 3.960 -0.010 0.000 0.248 100 G C 0.237 174.931 174.900 -0.342 0.000 0.991 100 G CA 0.541 45.387 45.100 -0.423 0.000 0.689 100 G HN 0.522 nan 8.290 nan 0.000 0.522 101 Y N -1.449 118.880 120.300 0.049 0.000 2.482 101 Y HA 0.329 4.873 4.550 -0.010 0.000 0.270 101 Y C 1.001 177.132 175.900 0.385 0.000 1.152 101 Y CA -0.396 57.815 58.100 0.184 0.000 1.292 101 Y CB 0.336 38.895 38.460 0.165 0.000 1.070 101 Y HN 0.419 nan 8.280 nan 0.000 0.528 102 W N 1.573 122.993 121.300 0.199 0.000 2.060 102 W HA 0.674 5.329 4.660 -0.009 0.000 0.347 102 W C 0.233 176.706 176.519 -0.077 0.000 0.831 102 W CA -2.169 55.236 57.345 0.100 0.000 1.590 102 W CB -0.856 28.634 29.460 0.050 0.000 1.737 102 W HN -0.157 nan 8.180 nan 0.000 0.329 103 A N 2.173 125.022 122.820 0.049 0.000 2.520 103 A HA 0.274 4.588 4.320 -0.010 0.000 0.235 103 A C 1.418 178.915 177.584 -0.146 0.000 1.065 103 A CA 0.481 52.326 52.037 -0.319 0.000 0.764 103 A CB 0.656 19.025 19.000 -1.052 0.000 1.002 103 A HN 0.660 nan 8.150 nan 0.000 0.502 104 R N -0.573 119.815 120.500 -0.186 0.000 2.561 104 R HA 0.120 4.454 4.340 -0.010 0.000 0.213 104 R C -1.069 175.317 176.300 0.143 0.000 0.885 104 R CA 0.375 56.493 56.100 0.030 0.000 1.002 104 R CB 0.784 31.058 30.300 -0.044 0.000 1.432 104 R HN 0.755 nan 8.270 nan 0.000 0.651 105 D N -0.361 120.043 120.400 0.006 0.000 2.354 105 D HA 0.107 4.741 4.640 -0.010 0.000 0.230 105 D C -0.470 175.933 176.300 0.170 0.000 1.361 105 D CA -0.384 53.737 54.000 0.202 0.000 0.992 105 D CB 0.640 41.555 40.800 0.192 0.000 1.409 105 D HN -0.009 nan 8.370 nan 0.000 0.573 106 F N 1.644 121.801 119.950 0.345 0.000 2.771 106 F HA 0.092 4.612 4.527 -0.010 0.000 0.299 106 F C 2.086 178.176 175.800 0.482 0.000 1.177 106 F CA 0.684 58.878 58.000 0.323 0.000 1.450 106 F CB 0.235 39.342 39.000 0.178 0.000 1.114 106 F HN 0.104 nan 8.300 nan 0.000 0.587 107 K N -0.317 120.388 120.400 0.507 0.000 2.358 107 K HA 0.195 4.510 4.320 -0.010 0.000 0.200 107 K C 0.376 177.204 176.600 0.379 0.000 1.030 107 K CA 0.059 56.565 56.287 0.365 0.000 1.097 107 K CB 0.568 33.222 32.500 0.258 0.000 0.862 107 K HN 0.083 nan 8.250 nan 0.000 0.534 108 R N 0.441 121.170 120.500 0.380 0.000 2.867 108 R HA 0.254 4.588 4.340 -0.010 0.000 0.268 108 R C -0.068 176.303 176.300 0.117 0.000 1.014 108 R CA -0.651 55.585 56.100 0.227 0.000 0.946 108 R CB 1.336 31.721 30.300 0.140 0.000 1.208 108 R HN -0.024 nan 8.270 nan 0.000 0.477 109 T N -1.454 112.958 114.554 -0.236 0.000 2.847 109 T HA 0.157 4.502 4.350 -0.010 0.000 0.279 109 T C 0.357 174.981 174.700 -0.127 0.000 0.984 109 T CA -0.762 61.287 62.100 -0.085 0.000 0.988 109 T CB 0.888 69.634 68.868 -0.203 0.000 1.040 109 T HN 0.423 nan 8.240 nan 0.000 0.528 110 N N 2.221 120.821 118.700 -0.167 0.000 2.401 110 N HA 0.225 4.959 4.740 -0.010 0.000 0.255 110 N C -1.626 173.575 175.510 -0.514 0.000 1.110 110 N CA -2.271 50.516 53.050 -0.438 0.000 0.949 110 N CB 1.193 39.235 38.487 -0.743 0.000 1.110 110 N HN 0.353 nan 8.380 nan 0.000 0.490 111 P HA -0.150 nan 4.420 nan 0.000 0.217 111 P C 0.483 177.466 177.300 -0.527 0.000 1.148 111 P CA 1.481 64.263 63.100 -0.531 0.000 0.834 111 P CB -0.007 31.322 31.700 -0.618 0.000 0.783 112 Y N -2.612 117.475 120.300 -0.355 0.000 2.457 112 Y HA 0.024 4.569 4.550 -0.010 0.000 0.292 112 Y C 2.181 177.970 175.900 -0.185 0.000 1.125 112 Y CA 0.326 58.235 58.100 -0.318 0.000 1.254 112 Y CB -1.217 36.978 38.460 -0.441 0.000 1.012 112 Y HN -0.122 nan 8.280 nan 0.000 0.555 113 F N -0.612 119.096 119.950 -0.404 0.000 2.270 113 F HA 0.439 4.961 4.527 -0.009 0.000 0.295 113 F C 1.485 176.698 175.800 -0.979 0.000 1.087 113 F CA 0.559 58.035 58.000 -0.873 0.000 1.365 113 F CB -0.594 37.541 39.000 -1.443 0.000 1.056 113 F HN -0.006 nan 8.300 nan 0.000 0.506 114 G N -0.873 107.599 108.800 -0.548 0.000 2.359 114 G HA2 0.332 4.286 3.960 -0.010 0.000 0.293 114 G HA3 0.332 4.286 3.960 -0.010 0.000 0.293 114 G C -1.094 173.851 174.900 0.075 0.000 1.300 114 G CA -0.420 44.616 45.100 -0.106 0.000 0.888 114 G HN 0.305 nan 8.290 nan 0.000 0.541 115 S N -1.141 114.713 115.700 0.255 0.000 2.745 115 S HA 0.687 5.151 4.470 -0.010 0.000 0.292 115 S C 0.841 175.648 174.600 0.346 0.000 1.133 115 S CA -0.409 57.912 58.200 0.202 0.000 0.998 115 S CB 1.327 64.615 63.200 0.147 0.000 1.087 115 S HN 0.624 nan 8.310 nan 0.000 0.551 116 F N 0.791 120.903 119.950 0.270 0.000 2.307 116 F HA -0.042 4.479 4.527 -0.010 0.000 0.301 116 F C 2.766 178.705 175.800 0.231 0.000 1.076 116 F CA 1.392 59.525 58.000 0.222 0.000 1.383 116 F CB -1.042 37.996 39.000 0.063 0.000 1.055 116 F HN 0.627 nan 8.300 nan 0.000 0.526 117 T N -0.967 113.802 114.554 0.359 0.000 2.812 117 T HA -0.140 4.204 4.350 -0.010 0.000 0.264 117 T C 1.637 176.485 174.700 0.247 0.000 1.042 117 T CA 1.457 63.706 62.100 0.247 0.000 1.140 117 T CB -0.191 68.784 68.868 0.179 0.000 0.870 117 T HN 0.160 nan 8.240 nan 0.000 0.445 118 D N 0.269 120.865 120.400 0.326 0.000 2.178 118 D HA -0.022 4.613 4.640 -0.010 0.000 0.202 118 D C 1.693 178.212 176.300 0.364 0.000 0.974 118 D CA 0.634 54.854 54.000 0.368 0.000 0.841 118 D CB -0.216 40.867 40.800 0.472 0.000 0.953 118 D HN 0.322 nan 8.370 nan 0.000 0.478 119 F N 1.824 121.880 119.950 0.176 0.000 2.186 119 F HA -0.121 4.401 4.527 -0.009 0.000 0.299 119 F C 2.397 178.141 175.800 -0.094 0.000 1.090 119 F CA 1.264 59.135 58.000 -0.215 0.000 1.307 119 F CB -0.056 38.783 39.000 -0.268 0.000 1.019 119 F HN -0.128 nan 8.300 nan 0.000 0.489 120 Q N -0.035 119.804 119.800 0.065 0.000 2.050 120 Q HA -0.211 4.123 4.340 -0.010 0.000 0.202 120 Q C 1.941 177.875 176.000 -0.110 0.000 0.980 120 Q CA 1.608 57.389 55.803 -0.037 0.000 0.840 120 Q CB -0.358 28.420 28.738 0.066 0.000 0.898 120 Q HN 0.372 nan 8.270 nan 0.000 0.424 121 N N 0.814 119.499 118.700 -0.025 0.000 2.137 121 N HA -0.178 4.556 4.740 -0.010 0.000 0.190 121 N C 1.686 177.148 175.510 -0.080 0.000 1.017 121 N CA 0.883 53.922 53.050 -0.018 0.000 0.859 121 N CB -0.367 38.150 38.487 0.050 0.000 1.002 121 N HN 0.141 nan 8.380 nan 0.000 0.428 122 L N 1.122 122.253 121.223 -0.153 0.000 1.994 122 L HA -0.058 4.276 4.340 -0.010 0.000 0.208 122 L C 1.930 178.607 176.870 -0.321 0.000 1.071 122 L CA 1.403 56.105 54.840 -0.228 0.000 0.745 122 L CB -0.678 41.158 42.059 -0.372 0.000 0.892 122 L HN 0.023 nan 8.230 nan 0.000 0.431 123 I N 0.273 120.538 120.570 -0.508 0.000 2.127 123 I HA -0.300 3.864 4.170 -0.010 0.000 0.241 123 I C 2.318 178.087 176.117 -0.580 0.000 1.075 123 I CA 1.337 62.276 61.300 -0.601 0.000 1.334 123 I CB -1.643 35.991 38.000 -0.611 0.000 1.040 123 I HN 0.412 nan 8.210 nan 0.000 0.405 124 N N 0.620 119.122 118.700 -0.331 0.000 2.058 124 N HA -0.141 4.593 4.740 -0.010 0.000 0.191 124 N C 1.853 177.333 175.510 -0.051 0.000 1.037 124 N CA 2.024 54.971 53.050 -0.171 0.000 0.848 124 N CB -0.742 37.696 38.487 -0.081 0.000 1.021 124 N HN 0.323 nan 8.380 nan 0.000 0.422 125 T N 1.504 116.047 114.554 -0.018 0.000 2.665 125 T HA -0.127 4.217 4.350 -0.010 0.000 0.268 125 T C 1.977 176.788 174.700 0.185 0.000 1.035 125 T CA 1.609 63.771 62.100 0.103 0.000 1.151 125 T CB -0.456 68.451 68.868 0.065 0.000 0.862 125 T HN 0.374 nan 8.240 nan 0.000 0.438 126 A N 1.166 124.021 122.820 0.058 0.000 1.883 126 A HA -0.203 4.111 4.320 -0.010 0.000 0.217 126 A C 1.982 179.708 177.584 0.237 0.000 1.186 126 A CA 1.821 53.927 52.037 0.114 0.000 0.624 126 A CB -0.990 18.038 19.000 0.047 0.000 0.822 126 A HN 0.726 nan 8.150 nan 0.000 0.444 127 H N -0.953 118.131 119.070 0.022 0.000 2.357 127 H HA -0.015 4.535 4.556 -0.010 0.000 0.301 127 H C 2.501 177.822 175.328 -0.012 0.000 1.082 127 H CA 0.626 56.673 56.048 -0.001 0.000 1.342 127 H CB -0.023 29.728 29.762 -0.019 0.000 1.389 127 H HN 0.570 nan 8.280 nan 0.000 0.511 128 A N 0.782 123.674 122.820 0.119 0.000 2.076 128 A HA -0.197 4.118 4.320 -0.010 0.000 0.220 128 A C 1.235 178.692 177.584 -0.210 0.000 1.160 128 A CA 1.594 53.599 52.037 -0.054 0.000 0.653 128 A CB -0.505 18.439 19.000 -0.093 0.000 0.801 128 A HN 0.485 nan 8.150 nan 0.000 0.455 129 H N -1.219 117.867 119.070 0.028 0.000 2.549 129 H HA 0.199 4.749 4.556 -0.010 0.000 0.279 129 H C 0.141 175.466 175.328 -0.005 0.000 1.018 129 H CA 0.219 56.273 56.048 0.010 0.000 1.175 129 H CB 0.322 30.092 29.762 0.013 0.000 1.485 129 H HN 0.436 nan 8.280 nan 0.000 0.543 130 N N 0.276 119.012 118.700 0.060 0.000 2.815 130 N HA -0.160 4.574 4.740 -0.010 0.000 0.249 130 N C -0.965 174.543 175.510 -0.003 0.000 1.114 130 N CA 0.618 53.664 53.050 -0.005 0.000 0.717 130 N CB -1.605 36.860 38.487 -0.036 0.000 1.074 130 N HN 0.380 nan 8.380 nan 0.000 0.555 131 I N 0.790 121.397 120.570 0.061 0.000 2.378 131 I HA 0.223 4.388 4.170 -0.010 0.000 0.291 131 I C 0.473 176.655 176.117 0.108 0.000 0.992 131 I CA -0.629 60.709 61.300 0.063 0.000 1.154 131 I CB 1.480 39.528 38.000 0.081 0.000 1.315 131 I HN -0.209 nan 8.210 nan 0.000 0.448 132 K N 4.570 125.006 120.400 0.060 0.000 2.218 132 K HA 0.476 4.790 4.320 -0.010 0.000 0.276 132 K C -0.887 175.846 176.600 0.223 0.000 1.022 132 K CA -0.458 55.901 56.287 0.120 0.000 0.946 132 K CB 1.496 34.019 32.500 0.039 0.000 1.000 132 K HN 0.291 nan 8.250 nan 0.000 0.468 133 V N 5.096 125.166 119.914 0.260 0.000 2.347 133 V HA 0.341 4.455 4.120 -0.010 0.000 0.280 133 V C -0.088 176.156 176.094 0.250 0.000 1.021 133 V CA -0.688 61.733 62.300 0.203 0.000 0.847 133 V CB 0.674 32.531 31.823 0.057 0.000 0.990 133 V HN 0.599 nan 8.190 nan 0.000 0.444 134 I N 6.219 126.957 120.570 0.279 0.000 2.460 134 I HA 0.595 4.759 4.170 -0.010 0.000 0.298 134 I C -0.217 176.051 176.117 0.252 0.000 0.989 134 I CA -0.626 60.828 61.300 0.257 0.000 1.173 134 I CB 1.801 39.976 38.000 0.292 0.000 1.338 134 I HN 0.617 nan 8.210 nan 0.000 0.456 135 I N 0.828 121.494 120.570 0.160 0.000 2.646 135 I HA 0.556 4.720 4.170 -0.010 0.000 0.299 135 I C -0.722 175.454 176.117 0.099 0.000 1.036 135 I CA -0.767 60.632 61.300 0.166 0.000 1.074 135 I CB 1.961 40.030 38.000 0.114 0.000 1.258 135 I HN 0.355 nan 8.210 nan 0.000 0.430 136 D N 3.638 124.144 120.400 0.177 0.000 2.302 136 D HA 0.365 4.999 4.640 -0.010 0.000 0.248 136 D C -1.680 174.737 176.300 0.196 0.000 1.094 136 D CA 0.359 54.473 54.000 0.189 0.000 0.897 136 D CB 1.424 42.381 40.800 0.261 0.000 1.200 136 D HN 0.484 nan 8.370 nan 0.000 0.429 137 F N 1.405 121.386 119.950 0.052 0.000 2.585 137 F HA 0.454 4.975 4.527 -0.010 0.000 0.319 137 F C -0.880 175.022 175.800 0.170 0.000 1.165 137 F CA -0.704 57.354 58.000 0.095 0.000 0.949 137 F CB 1.702 40.747 39.000 0.075 0.000 1.218 137 F HN 0.297 nan 8.300 nan 0.000 0.453 138 A N 7.131 129.911 122.820 -0.067 0.000 2.664 138 A HA 0.566 4.880 4.320 -0.010 0.000 0.338 138 A C -2.511 174.984 177.584 -0.148 0.000 1.280 138 A CA -1.244 50.791 52.037 -0.005 0.000 0.809 138 A CB 0.062 19.109 19.000 0.079 0.000 1.114 138 A HN 0.421 nan 8.150 nan 0.000 0.479 139 P HA 0.056 nan 4.420 nan 0.000 0.257 139 P C 0.616 177.745 177.300 -0.285 0.000 1.325 139 P CA 0.409 63.319 63.100 -0.317 0.000 0.850 139 P CB 0.057 31.679 31.700 -0.129 0.000 1.324 140 N N 0.531 119.102 118.700 -0.216 0.000 2.395 140 N HA -0.069 4.665 4.740 -0.010 0.000 0.175 140 N C 0.696 176.199 175.510 -0.012 0.000 1.029 140 N CA 0.352 53.337 53.050 -0.108 0.000 0.897 140 N CB 0.141 38.667 38.487 0.066 0.000 0.991 140 N HN 0.214 nan 8.380 nan 0.000 0.441 141 H N -4.395 114.720 119.070 0.076 0.000 2.905 141 H HA 0.275 4.825 4.556 -0.010 0.000 0.280 141 H C -0.245 175.241 175.328 0.263 0.000 1.445 141 H CA -0.114 56.013 56.048 0.131 0.000 1.165 141 H CB 0.730 30.531 29.762 0.065 0.000 1.857 141 H HN 0.035 nan 8.280 nan 0.000 0.567 142 T N -0.782 114.036 114.554 0.440 0.000 3.610 142 T HA 0.364 4.709 4.350 -0.010 0.000 0.209 142 T C 0.495 175.382 174.700 0.311 0.000 0.889 142 T CA 0.705 63.025 62.100 0.367 0.000 1.469 142 T CB -0.487 68.603 68.868 0.371 0.000 1.557 142 T HN 0.735 nan 8.240 nan 0.000 0.431 143 S N 1.368 117.126 115.700 0.097 0.000 2.732 143 S HA 0.703 5.168 4.470 -0.010 0.000 0.293 143 S C -3.229 171.167 174.600 -0.340 0.000 1.159 143 S CA -1.686 56.442 58.200 -0.120 0.000 0.847 143 S CB 1.258 64.390 63.200 -0.112 0.000 1.169 143 S HN 0.328 nan 8.310 nan 0.000 0.501 144 P HA 0.505 nan 4.420 nan 0.000 0.276 144 P C -1.079 176.051 177.300 -0.284 0.000 1.253 144 P CA 0.190 63.009 63.100 -0.467 0.000 0.766 144 P CB 0.362 31.691 31.700 -0.620 0.000 0.845 145 A N 2.705 125.410 122.820 -0.193 0.000 2.527 145 A HA 0.751 5.065 4.320 -0.010 0.000 0.293 145 A C -0.800 176.812 177.584 0.047 0.000 1.117 145 A CA -0.625 51.370 52.037 -0.070 0.000 0.723 145 A CB 1.609 20.444 19.000 -0.274 0.000 1.313 145 A HN 0.337 nan 8.150 nan 0.000 0.411 146 S N -0.498 115.305 115.700 0.173 0.000 2.756 146 S HA 0.299 4.763 4.470 -0.010 0.000 0.303 146 S C 0.500 175.203 174.600 0.171 0.000 1.135 146 S CA -0.253 58.014 58.200 0.112 0.000 1.066 146 S CB 1.118 64.302 63.200 -0.025 0.000 1.008 146 S HN 0.767 nan 8.310 nan 0.000 0.482 147 E N 2.924 123.264 120.200 0.234 0.000 2.118 147 E HA -0.136 4.208 4.350 -0.010 0.000 0.195 147 E C 1.307 177.913 176.600 0.010 0.000 0.992 147 E CA 1.782 58.236 56.400 0.089 0.000 0.804 147 E CB 0.026 29.715 29.700 -0.019 0.000 0.741 147 E HN 0.746 nan 8.360 nan 0.000 0.458 148 T N -0.054 114.506 114.554 0.010 0.000 2.777 148 T HA -0.139 4.205 4.350 -0.010 0.000 0.266 148 T C 0.318 175.015 174.700 -0.006 0.000 1.040 148 T CA 1.385 63.476 62.100 -0.015 0.000 1.141 148 T CB -0.041 68.811 68.868 -0.028 0.000 0.868 148 T HN 0.083 nan 8.240 nan 0.000 0.444 149 D N 0.685 121.093 120.400 0.013 0.000 2.446 149 D HA 0.272 4.906 4.640 -0.010 0.000 0.251 149 D C -2.176 174.169 176.300 0.076 0.000 1.137 149 D CA -2.560 51.460 54.000 0.034 0.000 0.890 149 D CB 1.596 42.411 40.800 0.025 0.000 1.071 149 D HN 0.007 nan 8.370 nan 0.000 0.528 150 P HA -0.004 nan 4.420 nan 0.000 0.239 150 P C 0.997 178.333 177.300 0.061 0.000 1.184 150 P CA 0.481 63.613 63.100 0.054 0.000 0.760 150 P CB 0.368 32.084 31.700 0.026 0.000 0.884 151 T N -2.047 112.552 114.554 0.076 0.000 3.081 151 T HA 0.010 4.354 4.350 -0.010 0.000 0.250 151 T C 0.041 174.806 174.700 0.109 0.000 1.100 151 T CA -0.191 61.954 62.100 0.074 0.000 1.038 151 T CB -0.573 68.332 68.868 0.062 0.000 0.962 151 T HN -0.070 nan 8.240 nan 0.000 0.516 152 Y N 2.484 122.776 120.300 -0.014 0.000 2.393 152 Y HA 0.480 5.024 4.550 -0.011 0.000 0.338 152 Y C 0.773 176.647 175.900 -0.043 0.000 1.029 152 Y CA -0.479 57.603 58.100 -0.030 0.000 1.239 152 Y CB -0.236 38.196 38.460 -0.046 0.000 1.170 152 Y HN 0.387 nan 8.280 nan 0.000 0.515 153 A N 4.589 127.083 122.820 -0.543 0.000 5.483 153 A HA -0.346 3.968 4.320 -0.010 0.000 0.309 153 A C 1.001 178.478 177.584 -0.178 0.000 1.898 153 A CA 1.644 53.408 52.037 -0.455 0.000 0.716 153 A CB -1.379 17.199 19.000 -0.703 0.000 1.309 153 A HN 0.811 nan 8.150 nan 0.000 0.380 154 E N 1.087 121.203 120.200 -0.140 0.000 2.499 154 E HA 0.226 4.570 4.350 -0.010 0.000 0.199 154 E C 0.508 177.101 176.600 -0.011 0.000 1.016 154 E CA 0.385 56.773 56.400 -0.021 0.000 0.933 154 E CB -0.024 29.704 29.700 0.047 0.000 1.050 154 E HN 0.667 nan 8.360 nan 0.000 0.462 155 N N 0.502 119.172 118.700 -0.050 0.000 2.741 155 N HA -0.232 4.502 4.740 -0.010 0.000 0.251 155 N C 0.671 176.129 175.510 -0.087 0.000 1.112 155 N CA 0.297 53.334 53.050 -0.022 0.000 0.750 155 N CB -0.724 37.776 38.487 0.022 0.000 1.119 155 N HN 0.504 nan 8.380 nan 0.000 0.561 156 G N 0.376 109.100 108.800 -0.126 0.000 2.225 156 G HA2 -0.358 3.596 3.960 -0.010 0.000 0.267 156 G HA3 -0.358 3.596 3.960 -0.010 0.000 0.267 156 G C 0.127 175.020 174.900 -0.012 0.000 1.024 156 G CA 0.726 45.735 45.100 -0.152 0.000 0.784 156 G HN 0.610 nan 8.290 nan 0.000 0.507 157 R N -1.066 119.468 120.500 0.057 0.000 2.585 157 R HA 0.317 4.651 4.340 -0.010 0.000 0.275 157 R C 0.158 176.549 176.300 0.152 0.000 1.018 157 R CA -0.136 56.017 56.100 0.088 0.000 1.072 157 R CB 0.418 30.753 30.300 0.058 0.000 0.953 157 R HN 0.269 nan 8.270 nan 0.000 0.419 158 L N 4.520 125.781 121.223 0.063 0.000 2.305 158 L HA 0.365 4.700 4.340 -0.010 0.000 0.284 158 L C -1.463 175.285 176.870 -0.203 0.000 1.013 158 L CA -0.399 54.473 54.840 0.054 0.000 0.819 158 L CB 0.968 43.046 42.059 0.031 0.000 1.227 158 L HN 0.402 nan 8.230 nan 0.000 0.417 159 Y N 2.214 122.539 120.300 0.043 0.000 2.496 159 Y HA 0.494 5.039 4.550 -0.008 0.000 0.331 159 Y C -0.103 175.827 175.900 0.049 0.000 1.140 159 Y CA -0.698 57.425 58.100 0.038 0.000 1.166 159 Y CB 1.462 39.973 38.460 0.086 0.000 1.249 159 Y HN 0.498 nan 8.280 nan 0.000 0.479 160 D N 1.745 122.273 120.400 0.214 0.000 2.434 160 D HA 0.135 4.769 4.640 -0.010 0.000 0.275 160 D C -0.609 175.855 176.300 0.273 0.000 1.172 160 D CA -0.264 53.903 54.000 0.278 0.000 0.916 160 D CB -0.413 40.460 40.800 0.121 0.000 1.041 160 D HN 0.771 nan 8.370 nan 0.000 0.501 161 N N 2.470 121.348 118.700 0.297 0.000 2.756 161 N HA -0.248 4.486 4.740 -0.010 0.000 0.248 161 N C 0.918 176.529 175.510 0.167 0.000 1.062 161 N CA 0.829 54.005 53.050 0.209 0.000 0.696 161 N CB -0.829 37.755 38.487 0.162 0.000 0.946 161 N HN 0.701 nan 8.380 nan 0.000 0.548 162 G N -1.415 107.497 108.800 0.187 0.000 2.490 162 G HA2 -0.317 3.637 3.960 -0.010 0.000 0.214 162 G HA3 -0.317 3.637 3.960 -0.010 0.000 0.214 162 G C 0.167 175.230 174.900 0.271 0.000 1.151 162 G CA 0.455 45.643 45.100 0.147 0.000 0.684 162 G HN 1.154 nan 8.290 nan 0.000 0.518 163 T N 1.004 115.696 114.554 0.231 0.000 2.814 163 T HA 0.576 4.920 4.350 -0.010 0.000 0.297 163 T C 0.495 175.306 174.700 0.185 0.000 0.956 163 T CA 0.153 62.373 62.100 0.201 0.000 1.123 163 T CB 1.478 70.412 68.868 0.111 0.000 0.902 163 T HN 1.321 nan 8.240 nan 0.000 0.528 164 L N 4.961 126.248 121.223 0.106 0.000 2.455 164 L HA 0.278 4.612 4.340 -0.010 0.000 0.272 164 L C 0.727 177.491 176.870 -0.176 0.000 1.174 164 L CA 0.072 54.735 54.840 -0.295 0.000 0.869 164 L CB 0.141 41.996 42.059 -0.340 0.000 1.130 164 L HN 0.853 nan 8.230 nan 0.000 0.474 165 L N 4.322 125.401 121.223 -0.241 0.000 2.269 165 L HA 0.475 4.809 4.340 -0.010 0.000 0.200 165 L C 1.011 177.943 176.870 0.103 0.000 1.069 165 L CA 0.528 55.298 54.840 -0.117 0.000 0.804 165 L CB -0.288 41.542 42.059 -0.381 0.000 0.987 165 L HN 0.870 nan 8.230 nan 0.000 0.468 166 G N -1.442 107.388 108.800 0.050 0.000 2.325 166 G HA2 0.410 4.364 3.960 -0.010 0.000 0.297 166 G HA3 0.410 4.364 3.960 -0.010 0.000 0.297 166 G C -1.259 173.769 174.900 0.212 0.000 1.448 166 G CA -0.206 44.997 45.100 0.173 0.000 0.838 166 G HN 0.166 nan 8.290 nan 0.000 0.579 167 G N -1.649 107.256 108.800 0.175 0.000 2.887 167 G HA2 0.499 4.453 3.960 -0.010 0.000 0.277 167 G HA3 0.499 4.453 3.960 -0.010 0.000 0.277 167 G C 0.338 175.273 174.900 0.059 0.000 1.346 167 G CA -0.193 44.970 45.100 0.106 0.000 1.058 167 G HN 0.625 nan 8.290 nan 0.000 0.535 168 Y N 0.252 120.375 120.300 -0.295 0.000 2.206 168 Y HA 0.139 4.685 4.550 -0.007 0.000 0.292 168 Y C 1.872 177.747 175.900 -0.043 0.000 1.123 168 Y CA 1.134 59.008 58.100 -0.377 0.000 1.142 168 Y CB -0.256 37.934 38.460 -0.451 0.000 1.006 168 Y HN 0.309 nan 8.280 nan 0.000 0.518 169 T N 2.041 116.556 114.554 -0.065 0.000 2.897 169 T HA 0.097 4.441 4.350 -0.010 0.000 0.294 169 T C 0.147 174.780 174.700 -0.110 0.000 1.004 169 T CA -0.088 61.940 62.100 -0.121 0.000 1.106 169 T CB 0.577 69.413 68.868 -0.054 0.000 0.949 169 T HN 0.323 nan 8.240 nan 0.000 0.520 170 N N 1.348 119.950 118.700 -0.164 0.000 2.780 170 N HA -0.150 4.584 4.740 -0.010 0.000 0.248 170 N C -0.659 174.769 175.510 -0.136 0.000 1.102 170 N CA 0.346 53.311 53.050 -0.142 0.000 0.697 170 N CB -0.992 37.443 38.487 -0.088 0.000 1.028 170 N HN 0.799 nan 8.380 nan 0.000 0.554 171 D N -0.041 120.252 120.400 -0.177 0.000 2.600 171 D HA 0.143 4.777 4.640 -0.010 0.000 0.226 171 D C 1.677 177.856 176.300 -0.203 0.000 1.119 171 D CA 0.622 54.557 54.000 -0.108 0.000 1.051 171 D CB -0.042 40.821 40.800 0.104 0.000 1.106 171 D HN 0.391 nan 8.370 nan 0.000 0.491 172 T N -0.417 114.018 114.554 -0.199 0.000 2.915 172 T HA -0.138 4.206 4.350 -0.010 0.000 0.269 172 T C 1.529 176.077 174.700 -0.253 0.000 1.071 172 T CA 0.616 62.594 62.100 -0.202 0.000 1.132 172 T CB -0.056 68.719 68.868 -0.155 0.000 0.878 172 T HN 0.173 nan 8.240 nan 0.000 0.479 173 N N 1.654 120.120 118.700 -0.391 0.000 2.331 173 N HA 0.068 4.803 4.740 -0.010 0.000 0.180 173 N C 1.521 176.708 175.510 -0.538 0.000 1.019 173 N CA 1.089 53.773 53.050 -0.611 0.000 0.881 173 N CB -0.311 37.410 38.487 -1.276 0.000 0.972 173 N HN 0.741 nan 8.380 nan 0.000 0.435 174 G N 0.666 109.236 108.800 -0.384 0.000 2.212 174 G HA2 -0.263 3.692 3.960 -0.010 0.000 0.255 174 G HA3 -0.263 3.692 3.960 -0.010 0.000 0.255 174 G C 0.163 174.978 174.900 -0.141 0.000 1.062 174 G CA 0.021 45.011 45.100 -0.183 0.000 0.815 174 G HN 0.299 nan 8.290 nan 0.000 0.497 175 Y N -1.122 119.096 120.300 -0.136 0.000 2.516 175 Y HA 0.425 4.971 4.550 -0.007 0.000 0.291 175 Y C 1.445 176.947 175.900 -0.663 0.000 1.131 175 Y CA -0.179 57.671 58.100 -0.417 0.000 1.281 175 Y CB -0.095 38.029 38.460 -0.559 0.000 1.013 175 Y HN 0.369 nan 8.280 nan 0.000 0.554 176 F N -2.085 117.860 119.950 -0.009 0.000 2.618 176 F HA 0.433 4.953 4.527 -0.012 0.000 0.332 176 F C -0.229 175.362 175.800 -0.348 0.000 1.061 176 F CA -1.562 56.344 58.000 -0.157 0.000 0.974 176 F CB 0.947 39.961 39.000 0.024 0.000 1.310 176 F HN -0.260 nan 8.300 nan 0.000 0.491 177 H N 0.429 119.512 119.070 0.022 0.000 2.594 177 H HA 0.268 4.818 4.556 -0.009 0.000 0.304 177 H C -0.563 174.557 175.328 -0.346 0.000 1.068 177 H CA -0.406 55.567 56.048 -0.125 0.000 1.308 177 H CB 0.336 30.172 29.762 0.123 0.000 1.409 177 H HN 0.453 nan 8.280 nan 0.000 0.460 178 H N 5.148 124.047 119.070 -0.285 0.000 2.498 178 H HA 0.020 4.572 4.556 -0.008 0.000 0.239 178 H C -0.361 174.746 175.328 -0.368 0.000 1.586 178 H CA 0.009 55.894 56.048 -0.272 0.000 1.164 178 H CB 0.070 29.624 29.762 -0.348 0.000 1.597 178 H HN 0.772 nan 8.280 nan 0.000 0.516 179 Y N 0.146 120.514 120.300 0.112 0.000 2.636 179 Y HA 0.281 4.826 4.550 -0.008 0.000 0.260 179 Y C 1.646 177.546 175.900 0.000 0.000 1.177 179 Y CA 0.128 58.245 58.100 0.029 0.000 1.209 179 Y CB 0.713 39.162 38.460 -0.018 0.000 1.166 179 Y HN 0.661 nan 8.280 nan 0.000 0.531 180 G N 0.168 109.039 108.800 0.119 0.000 2.542 180 G HA2 -0.012 3.942 3.960 -0.010 0.000 0.235 180 G HA3 -0.012 3.942 3.960 -0.010 0.000 0.235 180 G C 0.168 175.072 174.900 0.007 0.000 1.286 180 G CA -0.562 44.572 45.100 0.057 0.000 0.904 180 G HN 0.677 nan 8.290 nan 0.000 0.577 181 G N -1.221 107.554 108.800 -0.042 0.000 2.454 181 G HA2 0.718 4.672 3.960 -0.010 0.000 0.329 181 G HA3 0.718 4.672 3.960 -0.010 0.000 0.329 181 G C -0.066 174.729 174.900 -0.174 0.000 1.177 181 G CA 0.988 46.019 45.100 -0.116 0.000 0.951 181 G HN 1.248 nan 8.290 nan 0.000 0.485 182 T N -1.276 113.086 114.554 -0.319 0.000 2.904 182 T HA 0.351 4.695 4.350 -0.010 0.000 0.290 182 T C 0.592 175.024 174.700 -0.446 0.000 1.018 182 T CA 0.153 61.991 62.100 -0.437 0.000 1.075 182 T CB 1.025 69.492 68.868 -0.670 0.000 0.986 182 T HN 0.622 nan 8.240 nan 0.000 0.523 183 D N 1.215 121.425 120.400 -0.318 0.000 2.503 183 D HA 0.139 4.774 4.640 -0.010 0.000 0.218 183 D C 0.409 176.796 176.300 0.145 0.000 1.183 183 D CA -0.340 53.624 54.000 -0.059 0.000 0.827 183 D CB -0.574 40.230 40.800 0.007 0.000 1.034 183 D HN 0.555 nan 8.370 nan 0.000 0.510 184 F N 0.171 120.092 119.950 -0.048 0.000 2.953 184 F HA -0.329 4.193 4.527 -0.009 0.000 0.292 184 F C 1.966 177.768 175.800 0.004 0.000 0.747 184 F CA 0.655 58.644 58.000 -0.018 0.000 1.222 184 F CB -2.534 36.460 39.000 -0.011 0.000 1.457 184 F HN 0.155 nan 8.300 nan 0.000 0.383 185 S N -0.821 114.938 115.700 0.097 0.000 2.370 185 S HA -0.015 4.449 4.470 -0.010 0.000 0.226 185 S C 0.971 175.615 174.600 0.073 0.000 1.033 185 S CA 1.032 59.276 58.200 0.072 0.000 1.011 185 S CB -0.131 63.084 63.200 0.025 0.000 0.852 185 S HN 0.854 nan 8.310 nan 0.000 0.457 186 S N -1.227 114.502 115.700 0.049 0.000 2.651 186 S HA 0.558 5.022 4.470 -0.010 0.000 0.279 186 S C 0.137 174.797 174.600 0.100 0.000 1.148 186 S CA -0.600 57.645 58.200 0.074 0.000 0.837 186 S CB 0.609 63.823 63.200 0.024 0.000 1.138 186 S HN 0.102 nan 8.310 nan 0.000 0.478 187 Y N 1.316 121.624 120.300 0.012 0.000 2.145 187 Y HA -0.060 4.485 4.550 -0.009 0.000 0.286 187 Y C 2.401 178.205 175.900 -0.159 0.000 1.145 187 Y CA 2.333 60.448 58.100 0.026 0.000 1.148 187 Y CB -0.444 38.144 38.460 0.213 0.000 0.981 187 Y HN 0.982 nan 8.280 nan 0.000 0.507 188 E N -0.543 119.380 120.200 -0.461 0.000 2.150 188 E HA -0.226 4.118 4.350 -0.010 0.000 0.193 188 E C 1.737 178.059 176.600 -0.463 0.000 0.985 188 E CA 1.359 57.178 56.400 -0.968 0.000 0.814 188 E CB -0.339 28.527 29.700 -1.390 0.000 0.752 188 E HN 0.570 nan 8.360 nan 0.000 0.466 189 D N -0.240 119.986 120.400 -0.290 0.000 2.117 189 D HA -0.084 4.550 4.640 -0.010 0.000 0.198 189 D C 1.854 177.999 176.300 -0.258 0.000 0.982 189 D CA 1.619 55.485 54.000 -0.223 0.000 0.828 189 D CB -0.382 40.323 40.800 -0.159 0.000 0.967 189 D HN 0.261 nan 8.370 nan 0.000 0.464 190 G N -0.671 107.978 108.800 -0.251 0.000 2.920 190 G HA2 0.043 3.997 3.960 -0.010 0.000 0.208 190 G HA3 0.043 3.997 3.960 -0.010 0.000 0.208 190 G C 1.406 176.191 174.900 -0.190 0.000 1.159 190 G CA 0.043 45.003 45.100 -0.234 0.000 0.784 190 G HN 0.322 nan 8.290 nan 0.000 0.535 191 I N -1.416 118.932 120.570 -0.370 0.000 2.685 191 I HA 0.103 4.268 4.170 -0.010 0.000 0.251 191 I C 1.486 177.200 176.117 -0.673 0.000 1.102 191 I CA 0.444 61.409 61.300 -0.559 0.000 1.442 191 I CB 0.170 37.668 38.000 -0.837 0.000 1.194 191 I HN 0.081 nan 8.210 nan 0.000 0.448 192 Y N 1.270 121.360 120.300 -0.349 0.000 2.466 192 Y HA 0.248 4.792 4.550 -0.010 0.000 0.272 192 Y C 0.943 176.695 175.900 -0.248 0.000 1.169 192 Y CA -0.151 57.669 58.100 -0.467 0.000 1.285 192 Y CB -0.023 38.119 38.460 -0.530 0.000 1.078 192 Y HN -0.063 nan 8.280 nan 0.000 0.523 193 R N 0.226 120.654 120.500 -0.120 0.000 2.828 193 R HA 0.287 4.621 4.340 -0.010 0.000 0.264 193 R C -0.633 175.571 176.300 -0.160 0.000 1.022 193 R CA -1.217 54.836 56.100 -0.078 0.000 1.021 193 R CB 0.620 30.843 30.300 -0.129 0.000 1.163 193 R HN -0.021 nan 8.270 nan 0.000 0.494 194 N N 1.451 120.064 118.700 -0.145 0.000 2.483 194 N HA 0.011 4.745 4.740 -0.010 0.000 0.264 194 N C -0.430 174.850 175.510 -0.384 0.000 1.197 194 N CA 0.087 53.008 53.050 -0.215 0.000 0.927 194 N CB 0.514 38.894 38.487 -0.179 0.000 1.065 194 N HN 0.387 nan 8.380 nan 0.000 0.461 195 L N 5.158 126.097 121.223 -0.474 0.000 2.401 195 L HA 0.113 4.447 4.340 -0.010 0.000 0.283 195 L C -0.358 176.169 176.870 -0.571 0.000 1.151 195 L CA 0.160 54.535 54.840 -0.775 0.000 0.942 195 L CB -0.994 40.590 42.059 -0.792 0.000 1.283 195 L HN 0.501 nan 8.230 nan 0.000 0.442 196 F N 1.005 120.796 119.950 -0.265 0.000 2.183 196 F HA -0.359 4.162 4.527 -0.010 0.000 0.318 196 F C 1.288 176.972 175.800 -0.194 0.000 0.502 196 F CA 1.174 59.065 58.000 -0.181 0.000 0.912 196 F CB -1.169 37.740 39.000 -0.151 0.000 4.135 196 F HN 0.641 nan 8.300 nan 0.000 0.137 197 D N 1.329 121.755 120.400 0.043 0.000 2.440 197 D HA 0.282 4.917 4.640 -0.010 0.000 0.216 197 D C 0.040 176.213 176.300 -0.211 0.000 1.150 197 D CA 0.162 54.106 54.000 -0.093 0.000 0.832 197 D CB -0.600 40.162 40.800 -0.064 0.000 0.992 197 D HN 0.425 nan 8.370 nan 0.000 0.502 198 L N 1.319 122.401 121.223 -0.236 0.000 2.410 198 L HA 0.365 4.700 4.340 -0.010 0.000 0.273 198 L C 0.804 177.475 176.870 -0.333 0.000 1.144 198 L CA -0.794 53.855 54.840 -0.318 0.000 0.863 198 L CB 0.690 42.461 42.059 -0.480 0.000 1.140 198 L HN -0.016 nan 8.230 nan 0.000 0.463 199 A N 2.788 125.362 122.820 -0.410 0.000 2.496 199 A HA 0.027 4.341 4.320 -0.010 0.000 0.278 199 A C 0.001 177.564 177.584 -0.034 0.000 1.137 199 A CA -0.271 51.398 52.037 -0.614 0.000 0.805 199 A CB -0.414 18.012 19.000 -0.956 0.000 1.077 199 A HN 0.742 nan 8.150 nan 0.000 0.513 200 D N 2.305 122.707 120.400 0.004 0.000 2.417 200 D HA 0.306 4.940 4.640 -0.010 0.000 0.250 200 D C 0.018 176.479 176.300 0.267 0.000 1.166 200 D CA 0.367 54.472 54.000 0.174 0.000 0.881 200 D CB 0.367 41.268 40.800 0.168 0.000 1.164 200 D HN 0.480 nan 8.370 nan 0.000 0.467 201 L N 3.546 124.823 121.223 0.089 0.000 2.349 201 L HA 0.186 4.521 4.340 -0.010 0.000 0.275 201 L C 0.583 177.232 176.870 -0.368 0.000 1.115 201 L CA -0.457 54.256 54.840 -0.213 0.000 0.820 201 L CB 0.668 42.562 42.059 -0.275 0.000 1.135 201 L HN 0.415 nan 8.230 nan 0.000 0.445 202 N N 2.820 121.188 118.700 -0.553 0.000 2.918 202 N HA 0.034 4.768 4.740 -0.010 0.000 0.247 202 N C 0.964 176.251 175.510 -0.373 0.000 1.117 202 N CA -0.413 52.266 53.050 -0.619 0.000 1.005 202 N CB 0.664 38.780 38.487 -0.618 0.000 1.297 202 N HN 0.488 nan 8.380 nan 0.000 0.513 203 Q N 0.777 120.307 119.800 -0.450 0.000 2.364 203 Q HA -0.203 4.131 4.340 -0.010 0.000 0.209 203 Q C 0.846 176.642 176.000 -0.340 0.000 0.977 203 Q CA 0.972 56.374 55.803 -0.668 0.000 0.885 203 Q CB -0.085 27.647 28.738 -1.677 0.000 0.941 203 Q HN 0.505 nan 8.270 nan 0.000 0.464 204 Q N 1.673 121.403 119.800 -0.117 0.000 2.369 204 Q HA -0.015 4.319 4.340 -0.010 0.000 0.206 204 Q C 0.278 176.307 176.000 0.048 0.000 0.963 204 Q CA 0.314 56.150 55.803 0.056 0.000 0.894 204 Q CB -0.127 28.708 28.738 0.163 0.000 0.965 204 Q HN 0.293 nan 8.270 nan 0.000 0.475 205 N N -0.016 118.676 118.700 -0.013 0.000 2.452 205 N HA -0.003 4.731 4.740 -0.010 0.000 0.266 205 N C 0.259 175.796 175.510 0.045 0.000 1.175 205 N CA 0.363 53.426 53.050 0.021 0.000 0.945 205 N CB 1.084 39.586 38.487 0.024 0.000 1.063 205 N HN 0.069 nan 8.380 nan 0.000 0.472 206 S N 2.472 118.217 115.700 0.075 0.000 2.380 206 S HA -0.169 4.295 4.470 -0.010 0.000 0.229 206 S C 1.612 176.259 174.600 0.078 0.000 1.043 206 S CA 1.941 60.193 58.200 0.087 0.000 1.038 206 S CB -0.162 63.088 63.200 0.083 0.000 0.872 206 S HN 0.736 nan 8.310 nan 0.000 0.456 207 T N 2.388 116.984 114.554 0.070 0.000 2.746 207 T HA -0.036 4.308 4.350 -0.010 0.000 0.267 207 T C 1.729 176.410 174.700 -0.030 0.000 1.039 207 T CA 1.106 63.221 62.100 0.024 0.000 1.142 207 T CB -0.262 68.626 68.868 0.033 0.000 0.866 207 T HN 0.240 nan 8.240 nan 0.000 0.444 208 I N 1.592 122.114 120.570 -0.080 0.000 2.252 208 I HA -0.087 4.077 4.170 -0.010 0.000 0.245 208 I C 2.368 178.499 176.117 0.023 0.000 1.102 208 I CA 1.295 62.529 61.300 -0.111 0.000 1.385 208 I CB -1.427 36.427 38.000 -0.243 0.000 1.064 208 I HN 0.287 nan 8.210 nan 0.000 0.414 209 D N 0.971 121.414 120.400 0.073 0.000 2.104 209 D HA -0.172 4.463 4.640 -0.010 0.000 0.194 209 D C 2.189 178.637 176.300 0.247 0.000 0.994 209 D CA 1.856 56.015 54.000 0.266 0.000 0.830 209 D CB 0.264 41.259 40.800 0.325 0.000 0.959 209 D HN 0.164 nan 8.370 nan 0.000 0.452 210 S N -1.236 114.563 115.700 0.165 0.000 2.368 210 S HA -0.143 4.321 4.470 -0.010 0.000 0.224 210 S C 1.653 176.336 174.600 0.139 0.000 1.029 210 S CA 0.818 59.099 58.200 0.135 0.000 0.988 210 S CB -0.615 62.646 63.200 0.102 0.000 0.838 210 S HN 0.456 nan 8.310 nan 0.000 0.462 211 Y N 2.375 122.683 120.300 0.014 0.000 2.181 211 Y HA -0.075 4.470 4.550 -0.008 0.000 0.288 211 Y C 1.831 177.765 175.900 0.057 0.000 1.146 211 Y CA 1.245 59.346 58.100 0.002 0.000 1.164 211 Y CB -0.478 37.931 38.460 -0.086 0.000 0.982 211 Y HN 0.127 nan 8.280 nan 0.000 0.515 212 L N 0.112 121.328 121.223 -0.012 0.000 2.093 212 L HA -0.209 4.125 4.340 -0.010 0.000 0.208 212 L C 2.396 179.402 176.870 0.227 0.000 1.085 212 L CA 1.593 56.422 54.840 -0.017 0.000 0.755 212 L CB -0.469 41.603 42.059 0.023 0.000 0.904 212 L HN 0.150 nan 8.230 nan 0.000 0.435 213 K N -0.137 120.425 120.400 0.270 0.000 2.057 213 K HA -0.106 4.209 4.320 -0.010 0.000 0.206 213 K C 2.334 178.942 176.600 0.014 0.000 1.050 213 K CA 1.667 58.093 56.287 0.232 0.000 0.935 213 K CB -0.208 32.380 32.500 0.148 0.000 0.715 213 K HN 0.368 nan 8.250 nan 0.000 0.439 214 S N 1.230 116.913 115.700 -0.029 0.000 2.387 214 S HA -0.035 4.429 4.470 -0.010 0.000 0.226 214 S C 2.344 176.894 174.600 -0.084 0.000 1.026 214 S CA 0.744 58.890 58.200 -0.091 0.000 0.972 214 S CB -0.235 62.929 63.200 -0.059 0.000 0.814 214 S HN 0.290 nan 8.310 nan 0.000 0.477 215 A N 1.777 124.545 122.820 -0.088 0.000 1.902 215 A HA 0.023 4.337 4.320 -0.010 0.000 0.217 215 A C 2.165 179.905 177.584 0.261 0.000 1.181 215 A CA 1.534 53.597 52.037 0.044 0.000 0.623 215 A CB -0.796 18.177 19.000 -0.045 0.000 0.818 215 A HN 0.499 nan 8.150 nan 0.000 0.443 216 I N -0.251 120.410 120.570 0.151 0.000 2.315 216 I HA -0.156 4.008 4.170 -0.010 0.000 0.248 216 I C 2.047 178.188 176.117 0.040 0.000 1.117 216 I CA 1.537 62.844 61.300 0.011 0.000 1.404 216 I CB -0.251 37.593 38.000 -0.259 0.000 1.071 216 I HN 0.240 nan 8.210 nan 0.000 0.419 217 K N -0.443 119.914 120.400 -0.071 0.000 2.209 217 K HA -0.111 4.203 4.320 -0.010 0.000 0.204 217 K C 2.026 178.613 176.600 -0.023 0.000 1.048 217 K CA 1.344 57.557 56.287 -0.124 0.000 0.940 217 K CB -0.234 31.970 32.500 -0.495 0.000 0.729 217 K HN 0.248 nan 8.250 nan 0.000 0.451 218 V N 0.111 119.972 119.914 -0.088 0.000 2.332 218 V HA -0.237 3.877 4.120 -0.010 0.000 0.248 218 V C 1.726 177.640 176.094 -0.299 0.000 1.055 218 V CA 1.824 63.965 62.300 -0.266 0.000 1.038 218 V CB -0.497 31.080 31.823 -0.409 0.000 0.651 218 V HN 0.422 nan 8.190 nan 0.000 0.450 219 W N -0.648 120.704 121.300 0.087 0.000 2.443 219 W HA 0.085 4.739 4.660 -0.010 0.000 0.296 219 W C 2.258 178.862 176.519 0.141 0.000 1.202 219 W CA 0.253 57.676 57.345 0.129 0.000 1.312 219 W CB -0.652 28.879 29.460 0.119 0.000 1.120 219 W HN 0.096 nan 8.180 nan 0.000 0.536 220 L N 0.312 121.704 121.223 0.281 0.000 2.127 220 L HA -0.236 4.098 4.340 -0.010 0.000 0.211 220 L C 1.723 178.703 176.870 0.184 0.000 1.089 220 L CA 1.213 56.186 54.840 0.221 0.000 0.757 220 L CB -0.625 41.575 42.059 0.235 0.000 0.899 220 L HN -0.048 nan 8.230 nan 0.000 0.434 221 D N -0.714 119.787 120.400 0.167 0.000 2.312 221 D HA -0.099 4.535 4.640 -0.010 0.000 0.211 221 D C 2.141 178.485 176.300 0.074 0.000 0.964 221 D CA 0.792 54.851 54.000 0.097 0.000 0.877 221 D CB 0.105 40.939 40.800 0.056 0.000 0.924 221 D HN 0.229 nan 8.370 nan 0.000 0.515 222 M N -0.967 118.717 119.600 0.140 0.000 2.562 222 M HA 0.125 4.599 4.480 -0.010 0.000 0.257 222 M C 1.339 177.749 176.300 0.184 0.000 1.099 222 M CA 0.641 56.072 55.300 0.218 0.000 1.099 222 M CB -0.198 32.696 32.600 0.489 0.000 1.427 222 M HN 0.148 nan 8.290 nan 0.000 0.489 223 G N 1.800 110.702 108.800 0.170 0.000 2.148 223 G HA2 -0.177 3.778 3.960 -0.010 0.000 0.203 223 G HA3 -0.177 3.778 3.960 -0.010 0.000 0.203 223 G C 0.262 175.275 174.900 0.189 0.000 0.993 223 G CA 0.110 45.293 45.100 0.138 0.000 0.661 223 G HN 0.581 nan 8.290 nan 0.000 0.518 224 I N -1.692 119.023 120.570 0.241 0.000 2.872 224 I HA 0.372 4.536 4.170 -0.010 0.000 0.291 224 I C 0.408 176.661 176.117 0.227 0.000 1.216 224 I CA 0.405 61.856 61.300 0.252 0.000 1.424 224 I CB 0.581 38.770 38.000 0.315 0.000 1.351 224 I HN -0.005 nan 8.210 nan 0.000 0.592 225 D N 4.306 124.856 120.400 0.251 0.000 2.431 225 D HA 0.311 4.945 4.640 -0.010 0.000 0.213 225 D C 0.506 176.991 176.300 0.309 0.000 1.130 225 D CA 0.171 54.326 54.000 0.258 0.000 0.834 225 D CB 1.163 42.114 40.800 0.252 0.000 0.985 225 D HN 0.883 nan 8.370 nan 0.000 0.504 226 G N 0.653 109.589 108.800 0.225 0.000 2.489 226 G HA2 0.498 4.452 3.960 -0.010 0.000 0.291 226 G HA3 0.498 4.452 3.960 -0.010 0.000 0.291 226 G C -1.802 173.115 174.900 0.028 0.000 1.487 226 G CA -0.765 44.424 45.100 0.149 0.000 0.795 226 G HN 0.021 nan 8.290 nan 0.000 0.513 227 I N 0.160 120.654 120.570 -0.126 0.000 2.619 227 I HA 0.545 4.709 4.170 -0.010 0.000 0.292 227 I C -0.105 175.663 176.117 -0.582 0.000 1.100 227 I CA -0.865 60.294 61.300 -0.236 0.000 1.043 227 I CB 2.664 40.555 38.000 -0.182 0.000 1.239 227 I HN 0.306 nan 8.210 nan 0.000 0.420 228 R N 6.259 126.399 120.500 -0.599 0.000 2.287 228 R HA 0.458 4.792 4.340 -0.010 0.000 0.316 228 R C -1.137 174.979 176.300 -0.307 0.000 1.050 228 R CA -0.675 54.883 56.100 -0.903 0.000 0.983 228 R CB 0.784 30.339 30.300 -1.242 0.000 1.140 228 R HN 0.629 nan 8.270 nan 0.000 0.528 229 L N 3.405 124.500 121.223 -0.213 0.000 2.410 229 L HA 0.056 4.390 4.340 -0.010 0.000 0.273 229 L C 0.311 177.240 176.870 0.099 0.000 1.144 229 L CA 0.379 55.257 54.840 0.063 0.000 0.863 229 L CB 0.796 42.943 42.059 0.146 0.000 1.140 229 L HN 0.541 nan 8.230 nan 0.000 0.463 230 D N 2.686 123.194 120.400 0.180 0.000 2.255 230 D HA 0.374 5.008 4.640 -0.010 0.000 0.249 230 D C 0.577 176.967 176.300 0.150 0.000 1.078 230 D CA 0.239 54.352 54.000 0.189 0.000 0.896 230 D CB 1.117 42.066 40.800 0.248 0.000 1.194 230 D HN 0.711 nan 8.370 nan 0.000 0.429 231 A N 2.479 125.380 122.820 0.135 0.000 2.550 231 A HA -0.199 4.115 4.320 -0.010 0.000 0.298 231 A C 1.562 179.133 177.584 -0.021 0.000 1.485 231 A CA 0.979 53.081 52.037 0.108 0.000 0.780 231 A CB -2.236 16.931 19.000 0.280 0.000 1.045 231 A HN 1.025 nan 8.150 nan 0.000 0.423 232 V N -1.758 118.125 119.914 -0.052 0.000 2.982 232 V HA -0.197 3.917 4.120 -0.010 0.000 0.265 232 V C 1.871 177.726 176.094 -0.398 0.000 1.122 232 V CA 2.517 64.756 62.300 -0.102 0.000 1.143 232 V CB -0.711 31.070 31.823 -0.071 0.000 0.726 232 V HN 0.784 nan 8.190 nan 0.000 0.507 233 K N -0.579 119.392 120.400 -0.716 0.000 2.418 233 K HA -0.056 4.258 4.320 -0.010 0.000 0.195 233 K C 1.326 177.350 176.600 -0.961 0.000 1.035 233 K CA 0.741 56.227 56.287 -1.336 0.000 1.003 233 K CB -0.093 31.335 32.500 -1.787 0.000 0.793 233 K HN 0.692 nan 8.250 nan 0.000 0.494 234 H N -0.334 118.544 119.070 -0.320 0.000 2.542 234 H HA 0.283 4.833 4.556 -0.010 0.000 0.283 234 H C -0.204 174.977 175.328 -0.245 0.000 1.059 234 H CA 0.017 55.899 56.048 -0.277 0.000 1.162 234 H CB 0.246 29.867 29.762 -0.234 0.000 1.539 234 H HN 0.137 nan 8.280 nan 0.000 0.543 235 M N 1.049 120.586 119.600 -0.104 0.000 2.572 235 M HA 0.361 4.836 4.480 -0.010 0.000 0.299 235 M C -2.601 173.717 176.300 0.031 0.000 1.205 235 M CA -1.968 53.301 55.300 -0.050 0.000 0.876 235 M CB 2.949 35.608 32.600 0.099 0.000 1.728 235 M HN -0.205 nan 8.290 nan 0.000 0.458 236 P HA 0.011 nan 4.420 nan 0.000 0.268 236 P C 0.071 177.611 177.300 0.399 0.000 1.204 236 P CA 0.010 63.205 63.100 0.159 0.000 0.768 236 P CB 0.305 32.103 31.700 0.162 0.000 0.842 237 F N 4.073 124.242 119.950 0.366 0.000 2.126 237 F HA -0.140 4.381 4.527 -0.010 0.000 0.299 237 F C 2.180 178.170 175.800 0.317 0.000 1.096 237 F CA 2.488 60.778 58.000 0.483 0.000 1.255 237 F CB -0.946 38.408 39.000 0.589 0.000 0.997 237 F HN 0.376 nan 8.300 nan 0.000 0.479 238 G N -0.413 108.646 108.800 0.432 0.000 2.459 238 G HA2 -0.381 3.574 3.960 -0.010 0.000 0.217 238 G HA3 -0.381 3.574 3.960 -0.010 0.000 0.217 238 G C 1.471 176.469 174.900 0.164 0.000 1.183 238 G CA 0.856 46.131 45.100 0.291 0.000 0.776 238 G HN 0.639 nan 8.290 nan 0.000 0.552 239 W N 1.455 122.809 121.300 0.089 0.000 2.358 239 W HA -0.078 4.577 4.660 -0.009 0.000 0.303 239 W C 2.893 179.448 176.519 0.060 0.000 1.208 239 W CA 1.771 59.160 57.345 0.074 0.000 1.274 239 W CB -0.087 29.412 29.460 0.064 0.000 1.138 239 W HN 0.308 nan 8.180 nan 0.000 0.515 240 Q N 0.183 120.017 119.800 0.056 0.000 2.124 240 Q HA -0.261 4.073 4.340 -0.010 0.000 0.202 240 Q C 2.170 177.992 176.000 -0.297 0.000 0.977 240 Q CA 1.868 57.609 55.803 -0.102 0.000 0.850 240 Q CB -0.514 28.357 28.738 0.221 0.000 0.901 240 Q HN 0.360 nan 8.270 nan 0.000 0.429 241 K N 1.367 121.505 120.400 -0.436 0.000 2.097 241 K HA -0.215 4.099 4.320 -0.010 0.000 0.206 241 K C 1.697 178.131 176.600 -0.277 0.000 1.049 241 K CA 1.677 57.694 56.287 -0.450 0.000 0.933 241 K CB -0.087 32.072 32.500 -0.568 0.000 0.717 241 K HN 0.188 nan 8.250 nan 0.000 0.442 242 N N -0.577 117.972 118.700 -0.252 0.000 2.270 242 N HA -0.183 4.551 4.740 -0.010 0.000 0.181 242 N C 1.678 177.023 175.510 -0.275 0.000 1.016 242 N CA 0.819 53.745 53.050 -0.208 0.000 0.870 242 N CB -0.237 38.170 38.487 -0.133 0.000 0.979 242 N HN 0.193 nan 8.380 nan 0.000 0.431 243 F N 0.770 120.319 119.950 -0.668 0.000 2.206 243 F HA 0.099 4.620 4.527 -0.009 0.000 0.298 243 F C 2.049 177.610 175.800 -0.399 0.000 1.090 243 F CA 0.989 58.572 58.000 -0.694 0.000 1.323 243 F CB -0.193 38.108 39.000 -1.166 0.000 1.028 243 F HN 0.045 nan 8.300 nan 0.000 0.492 244 M N 0.062 119.448 119.600 -0.357 0.000 2.117 244 M HA -0.214 4.260 4.480 -0.010 0.000 0.262 244 M C 1.975 178.101 176.300 -0.290 0.000 1.065 244 M CA 1.822 56.918 55.300 -0.341 0.000 1.114 244 M CB -1.461 30.991 32.600 -0.246 0.000 1.361 244 M HN 0.178 nan 8.290 nan 0.000 0.408 245 D N 0.385 120.648 120.400 -0.228 0.000 2.123 245 D HA -0.148 4.486 4.640 -0.010 0.000 0.196 245 D C 2.008 178.210 176.300 -0.163 0.000 0.992 245 D CA 2.167 56.071 54.000 -0.159 0.000 0.833 245 D CB 0.124 40.857 40.800 -0.113 0.000 0.954 245 D HN 0.408 nan 8.370 nan 0.000 0.455 246 S N -0.518 115.054 115.700 -0.215 0.000 2.382 246 S HA -0.168 4.296 4.470 -0.010 0.000 0.228 246 S C 2.214 176.688 174.600 -0.210 0.000 1.027 246 S CA 0.888 58.970 58.200 -0.197 0.000 0.991 246 S CB -0.678 62.399 63.200 -0.204 0.000 0.823 246 S HN 0.379 nan 8.310 nan 0.000 0.469 247 I N 1.409 121.775 120.570 -0.339 0.000 2.163 247 I HA -0.095 4.070 4.170 -0.010 0.000 0.240 247 I C 2.374 178.418 176.117 -0.122 0.000 1.081 247 I CA 1.186 62.321 61.300 -0.275 0.000 1.353 247 I CB -0.328 37.417 38.000 -0.425 0.000 1.054 247 I HN 0.267 nan 8.210 nan 0.000 0.407 248 L N -0.307 120.833 121.223 -0.139 0.000 2.191 248 L HA -0.158 4.176 4.340 -0.010 0.000 0.212 248 L C 2.441 179.279 176.870 -0.052 0.000 1.103 248 L CA 0.901 55.689 54.840 -0.087 0.000 0.769 248 L CB -0.532 41.472 42.059 -0.093 0.000 0.908 248 L HN 0.180 nan 8.230 nan 0.000 0.438 249 S N -1.537 114.139 115.700 -0.040 0.000 2.425 249 S HA -0.110 4.354 4.470 -0.010 0.000 0.225 249 S C 1.742 176.369 174.600 0.044 0.000 1.024 249 S CA 0.468 58.663 58.200 -0.008 0.000 0.951 249 S CB -0.158 63.035 63.200 -0.012 0.000 0.796 249 S HN 0.363 nan 8.310 nan 0.000 0.498 250 Y N 1.830 122.075 120.300 -0.093 0.000 2.153 250 Y HA 0.254 4.798 4.550 -0.009 0.000 0.289 250 Y C 1.054 176.917 175.900 -0.061 0.000 1.119 250 Y CA 0.843 58.896 58.100 -0.078 0.000 1.116 250 Y CB 0.292 38.695 38.460 -0.095 0.000 1.004 250 Y HN -0.016 nan 8.280 nan 0.000 0.501 251 R N 0.647 121.085 120.500 -0.104 0.000 2.983 251 R HA 0.209 4.543 4.340 -0.010 0.000 0.290 251 R C -3.180 173.084 176.300 -0.059 0.000 1.327 251 R CA -1.722 54.283 56.100 -0.158 0.000 1.062 251 R CB 0.990 31.129 30.300 -0.268 0.000 1.307 251 R HN -0.053 nan 8.270 nan 0.000 0.389 252 P HA 0.035 nan 4.420 nan 0.000 0.265 252 P C -0.701 176.609 177.300 0.016 0.000 1.193 252 P CA -0.016 63.070 63.100 -0.022 0.000 0.765 252 P CB 0.948 32.639 31.700 -0.014 0.000 0.823 253 V N 0.480 120.413 119.914 0.031 0.000 2.891 253 V HA 0.433 4.548 4.120 -0.010 0.000 0.304 253 V C -0.582 175.579 176.094 0.113 0.000 1.171 253 V CA -1.319 61.041 62.300 0.099 0.000 0.943 253 V CB 1.407 33.283 31.823 0.088 0.000 1.037 253 V HN 0.337 nan 8.190 nan 0.000 0.427 254 F N 3.303 123.284 119.950 0.052 0.000 2.580 254 F HA 0.477 4.999 4.527 -0.009 0.000 0.398 254 F C 0.528 176.309 175.800 -0.031 0.000 1.023 254 F CA 1.338 59.330 58.000 -0.013 0.000 1.188 254 F CB 0.235 39.149 39.000 -0.143 0.000 1.005 254 F HN 0.806 nan 8.300 nan 0.000 0.546 255 T N 8.222 122.408 114.554 -0.612 0.000 2.848 255 T HA 0.592 4.937 4.350 -0.010 0.000 0.285 255 T C -1.210 173.186 174.700 -0.506 0.000 0.995 255 T CA -0.323 61.489 62.100 -0.479 0.000 0.970 255 T CB 0.993 69.695 68.868 -0.276 0.000 0.976 255 T HN 0.405 nan 8.240 nan 0.000 0.441 256 F N -0.304 119.322 119.950 -0.540 0.000 2.569 256 F HA 0.867 5.389 4.527 -0.009 0.000 0.312 256 F C 0.016 175.747 175.800 -0.115 0.000 1.109 256 F CA -1.502 56.297 58.000 -0.335 0.000 0.919 256 F CB 0.862 39.647 39.000 -0.359 0.000 1.211 256 F HN 0.699 nan 8.300 nan 0.000 0.446 257 G N 0.791 109.664 108.800 0.121 0.000 2.491 257 G HA2 0.458 4.413 3.960 -0.010 0.000 0.327 257 G HA3 0.458 4.413 3.960 -0.010 0.000 0.327 257 G C -1.542 173.478 174.900 0.199 0.000 1.189 257 G CA -0.742 44.436 45.100 0.129 0.000 0.956 257 G HN 0.827 nan 8.290 nan 0.000 0.491 258 E N 0.660 120.967 120.200 0.178 0.000 2.063 258 E HA 0.095 4.439 4.350 -0.010 0.000 0.265 258 E C -1.283 175.442 176.600 0.208 0.000 0.919 258 E CA -0.729 55.830 56.400 0.265 0.000 0.756 258 E CB 0.757 30.621 29.700 0.274 0.000 1.120 258 E HN 0.473 nan 8.360 nan 0.000 0.414 259 W N 7.610 128.936 121.300 0.043 0.000 2.347 259 W HA 0.246 4.901 4.660 -0.009 0.000 0.321 259 W C -1.323 175.042 176.519 -0.257 0.000 0.971 259 W CA -1.435 55.858 57.345 -0.087 0.000 1.508 259 W CB -0.055 29.348 29.460 -0.094 0.000 1.299 259 W HN 0.434 nan 8.180 nan 0.000 0.399 260 F N 5.439 125.187 119.950 -0.337 0.000 2.590 260 F HA 0.091 4.613 4.527 -0.010 0.000 0.389 260 F C -0.122 175.477 175.800 -0.334 0.000 1.049 260 F CA 1.069 58.610 58.000 -0.764 0.000 1.199 260 F CB 0.493 39.207 39.000 -0.477 0.000 1.058 260 F HN 0.091 nan 8.300 nan 0.000 0.556 261 L N 5.776 126.652 121.223 -0.578 0.000 2.385 261 L HA 0.499 4.833 4.340 -0.010 0.000 0.273 261 L C 0.542 177.443 176.870 0.052 0.000 0.990 261 L CA -0.805 54.030 54.840 -0.008 0.000 0.821 261 L CB 1.636 43.776 42.059 0.136 0.000 1.279 261 L HN 0.702 nan 8.230 nan 0.000 0.412 262 G N 1.154 110.065 108.800 0.186 0.000 2.563 262 G HA2 0.312 4.266 3.960 -0.010 0.000 0.283 262 G HA3 0.312 4.266 3.960 -0.010 0.000 0.283 262 G C -0.229 174.760 174.900 0.149 0.000 1.309 262 G CA -0.333 44.894 45.100 0.212 0.000 1.022 262 G HN 0.477 nan 8.290 nan 0.000 0.501 263 T N 1.594 116.225 114.554 0.128 0.000 2.867 263 T HA 0.075 4.419 4.350 -0.010 0.000 0.297 263 T C 0.881 175.621 174.700 0.067 0.000 0.989 263 T CA 0.465 62.617 62.100 0.086 0.000 1.159 263 T CB 0.277 69.184 68.868 0.065 0.000 0.928 263 T HN 0.631 nan 8.240 nan 0.000 0.538 264 N N 0.707 119.439 118.700 0.053 0.000 2.815 264 N HA -0.170 4.564 4.740 -0.010 0.000 0.247 264 N C 0.070 175.611 175.510 0.052 0.000 1.030 264 N CA 0.988 54.062 53.050 0.040 0.000 0.881 264 N CB -0.558 37.944 38.487 0.025 0.000 1.134 264 N HN 0.835 nan 8.380 nan 0.000 0.582 265 E N 0.593 120.838 120.200 0.075 0.000 2.289 265 E HA 0.389 4.733 4.350 -0.010 0.000 0.278 265 E C -0.240 176.408 176.600 0.080 0.000 1.032 265 E CA -0.072 56.378 56.400 0.083 0.000 0.854 265 E CB 0.612 30.378 29.700 0.109 0.000 1.046 265 E HN 0.194 nan 8.360 nan 0.000 0.409 266 I N 3.842 124.447 120.570 0.058 0.000 2.466 266 I HA 0.221 4.385 4.170 -0.010 0.000 0.289 266 I C -0.885 175.244 176.117 0.020 0.000 1.026 266 I CA -0.768 60.552 61.300 0.033 0.000 1.078 266 I CB 1.966 39.971 38.000 0.008 0.000 1.249 266 I HN 0.452 nan 8.210 nan 0.000 0.429 267 D N 5.361 125.754 120.400 -0.012 0.000 2.549 267 D HA 0.144 4.778 4.640 -0.010 0.000 0.251 267 D C 0.429 176.659 176.300 -0.116 0.000 1.153 267 D CA -0.363 53.618 54.000 -0.033 0.000 0.861 267 D CB 2.675 43.497 40.800 0.036 0.000 1.207 267 D HN 0.295 nan 8.370 nan 0.000 0.543 268 V N 4.945 124.808 119.914 -0.085 0.000 2.392 268 V HA -0.210 3.905 4.120 -0.010 0.000 0.249 268 V C 1.594 177.618 176.094 -0.117 0.000 1.059 268 V CA 1.793 64.037 62.300 -0.093 0.000 1.051 268 V CB -0.309 31.477 31.823 -0.062 0.000 0.658 268 V HN 0.528 nan 8.190 nan 0.000 0.455 269 N N 0.664 119.262 118.700 -0.170 0.000 2.244 269 N HA -0.175 4.560 4.740 -0.010 0.000 0.183 269 N C 1.700 176.946 175.510 -0.440 0.000 1.016 269 N CA 1.862 54.777 53.050 -0.224 0.000 0.866 269 N CB -0.650 37.632 38.487 -0.342 0.000 0.980 269 N HN 0.781 nan 8.380 nan 0.000 0.430 270 N N 0.186 118.404 118.700 -0.802 0.000 2.142 270 N HA -0.093 4.641 4.740 -0.010 0.000 0.186 270 N C 1.443 176.746 175.510 -0.345 0.000 1.023 270 N CA 1.680 53.977 53.050 -1.254 0.000 0.852 270 N CB 0.014 37.795 38.487 -1.176 0.000 0.998 270 N HN -0.003 nan 8.380 nan 0.000 0.424 271 T N -0.813 113.646 114.554 -0.158 0.000 2.708 271 T HA -0.169 4.175 4.350 -0.010 0.000 0.266 271 T C 1.453 176.205 174.700 0.086 0.000 1.037 271 T CA 1.325 63.406 62.100 -0.032 0.000 1.146 271 T CB -0.654 68.098 68.868 -0.193 0.000 0.865 271 T HN 0.385 nan 8.240 nan 0.000 0.435 272 Y N 0.974 121.247 120.300 -0.045 0.000 2.165 272 Y HA -0.155 4.389 4.550 -0.010 0.000 0.286 272 Y C 2.022 178.000 175.900 0.130 0.000 1.155 272 Y CA 1.054 59.150 58.100 -0.007 0.000 1.164 272 Y CB -0.527 37.882 38.460 -0.085 0.000 0.978 272 Y HN 0.207 nan 8.280 nan 0.000 0.513 273 F N 0.628 120.707 119.950 0.214 0.000 2.069 273 F HA -0.219 4.302 4.527 -0.010 0.000 0.298 273 F C 2.411 178.374 175.800 0.271 0.000 1.113 273 F CA 2.045 60.278 58.000 0.388 0.000 1.214 273 F CB -0.902 38.325 39.000 0.380 0.000 0.978 273 F HN 0.072 nan 8.300 nan 0.000 0.474 274 A N -0.140 122.952 122.820 0.453 0.000 2.070 274 A HA -0.180 4.134 4.320 -0.010 0.000 0.220 274 A C 1.806 179.541 177.584 0.251 0.000 1.159 274 A CA 1.831 54.086 52.037 0.362 0.000 0.656 274 A CB -0.709 18.524 19.000 0.388 0.000 0.800 274 A HN 0.532 nan 8.150 nan 0.000 0.453 275 N N -0.704 118.080 118.700 0.140 0.000 2.392 275 N HA 0.012 4.746 4.740 -0.010 0.000 0.177 275 N C 0.925 176.421 175.510 -0.023 0.000 1.066 275 N CA 0.851 53.937 53.050 0.060 0.000 0.895 275 N CB 0.260 38.716 38.487 -0.053 0.000 0.988 275 N HN 0.582 nan 8.380 nan 0.000 0.457 276 E N -0.858 119.270 120.200 -0.121 0.000 2.535 276 E HA 0.080 4.424 4.350 -0.010 0.000 0.216 276 E C 1.483 178.109 176.600 0.043 0.000 0.845 276 E CA 0.218 56.573 56.400 -0.074 0.000 1.306 276 E CB -0.018 29.447 29.700 -0.391 0.000 1.291 276 E HN 0.194 nan 8.360 nan 0.000 0.635 277 S N 0.872 116.505 115.700 -0.111 0.000 2.402 277 S HA -0.091 4.373 4.470 -0.010 0.000 0.233 277 S C 1.822 176.198 174.600 -0.373 0.000 1.030 277 S CA 1.636 59.476 58.200 -0.599 0.000 1.003 277 S CB -0.344 62.059 63.200 -1.329 0.000 0.813 277 S HN 0.389 nan 8.310 nan 0.000 0.477 278 G N 1.019 109.704 108.800 -0.192 0.000 2.159 278 G HA2 -0.221 3.734 3.960 -0.010 0.000 0.227 278 G HA3 -0.221 3.734 3.960 -0.010 0.000 0.227 278 G C -0.100 174.717 174.900 -0.137 0.000 0.986 278 G CA 0.244 45.259 45.100 -0.141 0.000 0.651 278 G HN 1.056 nan 8.290 nan 0.000 0.523 279 M N -0.958 118.572 119.600 -0.118 0.000 2.658 279 M HA 0.875 5.350 4.480 -0.010 0.000 0.295 279 M C 0.025 176.340 176.300 0.025 0.000 1.248 279 M CA -0.732 54.525 55.300 -0.073 0.000 0.843 279 M CB 1.900 34.484 32.600 -0.026 0.000 1.749 279 M HN 0.155 nan 8.290 nan 0.000 0.464 280 S N 0.484 116.172 115.700 -0.020 0.000 2.686 280 S HA 0.827 5.291 4.470 -0.010 0.000 0.270 280 S C -0.747 173.972 174.600 0.198 0.000 1.194 280 S CA -0.764 57.479 58.200 0.073 0.000 0.990 280 S CB 0.744 63.938 63.200 -0.010 0.000 1.029 280 S HN 0.629 nan 8.310 nan 0.000 0.560 281 L N 1.347 122.685 121.223 0.192 0.000 2.393 281 L HA 0.511 4.845 4.340 -0.010 0.000 0.260 281 L C -1.110 175.903 176.870 0.238 0.000 1.002 281 L CA -0.850 54.141 54.840 0.252 0.000 0.818 281 L CB 1.766 43.961 42.059 0.227 0.000 1.369 281 L HN 0.528 nan 8.230 nan 0.000 0.412 282 L N 1.785 123.228 121.223 0.368 0.000 2.360 282 L HA 0.103 4.437 4.340 -0.010 0.000 0.276 282 L C 0.128 177.269 176.870 0.453 0.000 1.121 282 L CA -0.093 55.002 54.840 0.424 0.000 0.845 282 L CB 0.329 42.659 42.059 0.453 0.000 1.143 282 L HN 0.467 nan 8.230 nan 0.000 0.452 283 D N 3.151 123.729 120.400 0.297 0.000 2.489 283 D HA -0.019 4.615 4.640 -0.010 0.000 0.237 283 D C 0.808 177.134 176.300 0.043 0.000 1.212 283 D CA 0.329 54.404 54.000 0.125 0.000 1.058 283 D CB 0.238 41.020 40.800 -0.030 0.000 1.098 283 D HN 0.292 nan 8.370 nan 0.000 0.509 284 F N 1.392 121.429 119.950 0.144 0.000 2.259 284 F HA 0.000 4.521 4.527 -0.009 0.000 0.298 284 F C 2.374 178.181 175.800 0.013 0.000 1.088 284 F CA 0.637 58.672 58.000 0.058 0.000 1.358 284 F CB 0.196 39.233 39.000 0.061 0.000 1.040 284 F HN 0.214 nan 8.300 nan 0.000 0.505 285 R N -1.090 119.560 120.500 0.249 0.000 2.092 285 R HA -0.172 4.162 4.340 -0.010 0.000 0.231 285 R C 2.105 178.483 176.300 0.130 0.000 1.119 285 R CA 1.596 57.809 56.100 0.189 0.000 0.970 285 R CB -0.604 29.835 30.300 0.232 0.000 0.864 285 R HN 0.263 nan 8.270 nan 0.000 0.440 286 F N 0.771 120.706 119.950 -0.024 0.000 2.084 286 F HA -0.177 4.344 4.527 -0.010 0.000 0.296 286 F C 2.597 178.310 175.800 -0.145 0.000 1.111 286 F CA 1.757 59.725 58.000 -0.053 0.000 1.224 286 F CB -0.705 38.251 39.000 -0.074 0.000 0.991 286 F HN -0.085 nan 8.300 nan 0.000 0.471 287 S N -0.178 115.469 115.700 -0.087 0.000 2.359 287 S HA -0.246 4.218 4.470 -0.010 0.000 0.224 287 S C 2.049 176.569 174.600 -0.134 0.000 1.035 287 S CA 1.673 59.657 58.200 -0.359 0.000 1.018 287 S CB -0.521 61.891 63.200 -1.313 0.000 0.876 287 S HN 0.549 nan 8.310 nan 0.000 0.448 288 Q N 0.522 120.276 119.800 -0.076 0.000 2.124 288 Q HA -0.070 4.265 4.340 -0.010 0.000 0.202 288 Q C 2.193 178.188 176.000 -0.008 0.000 0.977 288 Q CA 1.377 57.188 55.803 0.014 0.000 0.850 288 Q CB -0.436 28.349 28.738 0.078 0.000 0.901 288 Q HN 0.497 nan 8.270 nan 0.000 0.429 289 K N 0.815 121.181 120.400 -0.057 0.000 2.062 289 K HA -0.045 4.269 4.320 -0.010 0.000 0.205 289 K C 1.972 178.500 176.600 -0.121 0.000 1.051 289 K CA 0.719 56.944 56.287 -0.103 0.000 0.941 289 K CB -0.377 32.037 32.500 -0.142 0.000 0.719 289 K HN -0.037 nan 8.250 nan 0.000 0.440 290 V N 1.642 121.484 119.914 -0.119 0.000 2.392 290 V HA -0.268 3.846 4.120 -0.010 0.000 0.249 290 V C 2.211 178.477 176.094 0.287 0.000 1.059 290 V CA 2.225 64.554 62.300 0.050 0.000 1.051 290 V CB -0.479 31.373 31.823 0.049 0.000 0.658 290 V HN 0.348 nan 8.190 nan 0.000 0.455 291 R N -0.595 120.036 120.500 0.219 0.000 2.090 291 R HA -0.115 4.219 4.340 -0.010 0.000 0.228 291 R C 2.314 178.618 176.300 0.006 0.000 1.110 291 R CA 1.096 57.276 56.100 0.134 0.000 0.973 291 R CB -0.342 29.975 30.300 0.029 0.000 0.869 291 R HN 0.548 nan 8.270 nan 0.000 0.440 292 Q N 0.466 120.254 119.800 -0.020 0.000 2.084 292 Q HA -0.118 4.216 4.340 -0.010 0.000 0.202 292 Q C 2.183 178.119 176.000 -0.107 0.000 0.978 292 Q CA 1.600 57.365 55.803 -0.063 0.000 0.844 292 Q CB 0.116 28.812 28.738 -0.070 0.000 0.898 292 Q HN 0.195 nan 8.270 nan 0.000 0.426 293 V N -0.567 119.242 119.914 -0.175 0.000 2.302 293 V HA -0.161 3.953 4.120 -0.010 0.000 0.243 293 V C 1.599 177.472 176.094 -0.368 0.000 1.036 293 V CA 1.594 63.669 62.300 -0.377 0.000 1.020 293 V CB -0.390 31.024 31.823 -0.682 0.000 0.657 293 V HN 0.245 nan 8.190 nan 0.000 0.453 294 F N -0.563 119.408 119.950 0.034 0.000 2.619 294 F HA 0.220 4.741 4.527 -0.010 0.000 0.293 294 F C 2.357 178.243 175.800 0.143 0.000 1.119 294 F CA 0.787 58.868 58.000 0.135 0.000 1.445 294 F CB -0.098 39.051 39.000 0.249 0.000 1.119 294 F HN -0.079 nan 8.300 nan 0.000 0.573 295 R N 0.325 120.918 120.500 0.156 0.000 2.040 295 R HA 0.026 4.360 4.340 -0.010 0.000 0.209 295 R C 1.188 177.431 176.300 -0.096 0.000 1.281 295 R CA 0.945 56.973 56.100 -0.120 0.000 1.064 295 R CB -0.088 29.816 30.300 -0.661 0.000 0.950 295 R HN 0.022 nan 8.270 nan 0.000 0.462 296 D N 0.455 120.794 120.400 -0.103 0.000 2.348 296 D HA -0.077 4.558 4.640 -0.010 0.000 0.211 296 D C -0.285 175.985 176.300 -0.051 0.000 0.998 296 D CA 0.264 54.219 54.000 -0.075 0.000 0.873 296 D CB -0.297 40.460 40.800 -0.072 0.000 0.925 296 D HN 0.414 nan 8.370 nan 0.000 0.524 297 N N 1.108 119.776 118.700 -0.053 0.000 2.671 297 N HA -0.194 4.540 4.740 -0.010 0.000 0.261 297 N C -0.156 175.324 175.510 -0.050 0.000 1.053 297 N CA 0.665 53.682 53.050 -0.055 0.000 0.732 297 N CB -0.650 37.816 38.487 -0.034 0.000 0.887 297 N HN 0.261 nan 8.380 nan 0.000 0.546 298 T N -2.756 111.763 114.554 -0.058 0.000 3.200 298 T HA 0.302 4.646 4.350 -0.010 0.000 0.284 298 T C -0.293 174.375 174.700 -0.053 0.000 1.009 298 T CA -0.261 61.812 62.100 -0.045 0.000 0.907 298 T CB 0.745 69.593 68.868 -0.034 0.000 1.120 298 T HN 0.326 nan 8.240 nan 0.000 0.534 299 D N 0.853 121.207 120.400 -0.077 0.000 2.694 299 D HA 0.382 5.016 4.640 -0.010 0.000 0.260 299 D C -0.689 175.536 176.300 -0.126 0.000 1.250 299 D CA -0.133 53.814 54.000 -0.088 0.000 0.763 299 D CB 1.910 42.653 40.800 -0.095 0.000 1.311 299 D HN 0.243 nan 8.370 nan 0.000 0.420 300 T N -1.109 113.379 114.554 -0.108 0.000 2.922 300 T HA 0.338 4.682 4.350 -0.010 0.000 0.281 300 T C 1.386 175.937 174.700 -0.249 0.000 1.005 300 T CA -0.522 61.494 62.100 -0.141 0.000 0.982 300 T CB 0.818 69.675 68.868 -0.019 0.000 1.158 300 T HN 0.259 nan 8.240 nan 0.000 0.566 301 M N -0.141 119.253 119.600 -0.342 0.000 2.267 301 M HA 0.069 4.543 4.480 -0.010 0.000 0.263 301 M C 1.444 177.431 176.300 -0.521 0.000 1.063 301 M CA 1.359 56.357 55.300 -0.504 0.000 1.090 301 M CB -1.198 31.125 32.600 -0.460 0.000 1.392 301 M HN 0.747 nan 8.290 nan 0.000 0.422 302 Y N -1.158 118.983 120.300 -0.265 0.000 2.224 302 Y HA -0.051 4.493 4.550 -0.010 0.000 0.289 302 Y C 2.408 178.180 175.900 -0.213 0.000 1.146 302 Y CA 1.611 59.584 58.100 -0.211 0.000 1.182 302 Y CB -1.224 37.153 38.460 -0.138 0.000 0.983 302 Y HN 0.290 nan 8.280 nan 0.000 0.524 303 G N -0.750 108.013 108.800 -0.061 0.000 2.421 303 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.217 303 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.217 303 G C 1.627 176.425 174.900 -0.171 0.000 1.143 303 G CA 0.721 45.763 45.100 -0.097 0.000 0.784 303 G HN 0.319 nan 8.290 nan 0.000 0.541 304 L N 0.904 121.945 121.223 -0.303 0.000 2.027 304 L HA 0.041 4.375 4.340 -0.010 0.000 0.206 304 L C 2.259 178.939 176.870 -0.316 0.000 1.074 304 L CA 2.401 57.012 54.840 -0.382 0.000 0.745 304 L CB -0.526 41.167 42.059 -0.610 0.000 0.898 304 L HN 0.253 nan 8.230 nan 0.000 0.433 305 D N -1.296 118.851 120.400 -0.421 0.000 2.097 305 D HA -0.200 4.435 4.640 -0.010 0.000 0.195 305 D C 2.310 178.593 176.300 -0.029 0.000 0.989 305 D CA 1.492 55.363 54.000 -0.214 0.000 0.827 305 D CB -0.044 40.644 40.800 -0.187 0.000 0.966 305 D HN 0.496 nan 8.370 nan 0.000 0.456 306 S N -0.204 115.475 115.700 -0.036 0.000 2.400 306 S HA -0.233 4.231 4.470 -0.010 0.000 0.232 306 S C 2.060 176.666 174.600 0.010 0.000 1.025 306 S CA 1.158 59.358 58.200 0.001 0.000 0.993 306 S CB -0.540 62.657 63.200 -0.005 0.000 0.808 306 S HN 0.329 nan 8.310 nan 0.000 0.478 307 M N 1.296 120.890 119.600 -0.010 0.000 2.175 307 M HA 0.014 4.489 4.480 -0.010 0.000 0.264 307 M C 1.831 178.181 176.300 0.083 0.000 1.063 307 M CA 1.442 56.756 55.300 0.022 0.000 1.119 307 M CB -0.800 31.788 32.600 -0.020 0.000 1.377 307 M HN 0.277 nan 8.290 nan 0.000 0.415 308 I N 1.021 121.647 120.570 0.093 0.000 2.286 308 I HA -0.273 3.892 4.170 -0.010 0.000 0.248 308 I C 2.393 178.591 176.117 0.135 0.000 1.115 308 I CA 1.228 62.621 61.300 0.155 0.000 1.392 308 I CB -1.195 36.921 38.000 0.194 0.000 1.065 308 I HN 0.401 nan 8.210 nan 0.000 0.418 309 Q N 0.293 120.154 119.800 0.103 0.000 2.062 309 Q HA -0.084 4.250 4.340 -0.010 0.000 0.196 309 Q C 2.387 178.422 176.000 0.058 0.000 0.967 309 Q CA 1.810 57.663 55.803 0.083 0.000 0.832 309 Q CB -0.692 28.090 28.738 0.072 0.000 0.899 309 Q HN 0.598 nan 8.270 nan 0.000 0.442 310 S N 0.212 115.938 115.700 0.044 0.000 2.383 310 S HA -0.112 4.352 4.470 -0.010 0.000 0.227 310 S C 2.143 176.750 174.600 0.010 0.000 1.026 310 S CA 1.605 59.813 58.200 0.013 0.000 0.981 310 S CB -0.628 62.574 63.200 0.003 0.000 0.818 310 S HN 0.236 nan 8.310 nan 0.000 0.472 311 T N 2.168 116.770 114.554 0.079 0.000 2.746 311 T HA 0.092 4.436 4.350 -0.010 0.000 0.267 311 T C 2.040 176.841 174.700 0.168 0.000 1.039 311 T CA 1.401 63.602 62.100 0.167 0.000 1.142 311 T CB -0.769 68.266 68.868 0.279 0.000 0.866 311 T HN 0.638 nan 8.240 nan 0.000 0.444 312 A N 0.512 123.409 122.820 0.127 0.000 2.067 312 A HA -0.027 4.287 4.320 -0.010 0.000 0.219 312 A C 2.477 180.084 177.584 0.038 0.000 1.158 312 A CA 1.852 53.951 52.037 0.103 0.000 0.661 312 A CB -0.387 18.671 19.000 0.096 0.000 0.801 312 A HN 0.509 nan 8.150 nan 0.000 0.452 313 S N -0.008 115.690 115.700 -0.003 0.000 2.421 313 S HA -0.044 4.420 4.470 -0.010 0.000 0.224 313 S C 1.328 175.866 174.600 -0.104 0.000 1.035 313 S CA 0.835 59.007 58.200 -0.046 0.000 0.953 313 S CB -0.210 62.965 63.200 -0.042 0.000 0.810 313 S HN 0.572 nan 8.310 nan 0.000 0.497 314 D N 0.650 120.945 120.400 -0.175 0.000 2.103 314 D HA 0.015 4.649 4.640 -0.010 0.000 0.199 314 D C -0.193 175.894 176.300 -0.355 0.000 0.978 314 D CA 0.931 54.730 54.000 -0.335 0.000 0.829 314 D CB -0.240 40.226 40.800 -0.556 0.000 0.981 314 D HN 0.354 nan 8.370 nan 0.000 0.464 315 Y N 1.574 121.858 120.300 -0.027 0.000 2.365 315 Y HA 0.162 4.706 4.550 -0.010 0.000 0.340 315 Y C 1.386 177.209 175.900 -0.129 0.000 1.016 315 Y CA -0.613 57.467 58.100 -0.034 0.000 1.196 315 Y CB 0.427 38.911 38.460 0.040 0.000 1.167 315 Y HN -0.205 nan 8.280 nan 0.000 0.509 316 N N 2.007 120.633 118.700 -0.122 0.000 2.309 316 N HA -0.104 4.630 4.740 -0.010 0.000 0.182 316 N C -0.503 174.575 175.510 -0.721 0.000 1.018 316 N CA 1.127 53.848 53.050 -0.547 0.000 0.876 316 N CB -0.051 37.895 38.487 -0.902 0.000 0.972 316 N HN 0.439 nan 8.380 nan 0.000 0.434 317 F N -0.072 119.933 119.950 0.092 0.000 2.523 317 F HA 0.312 4.833 4.527 -0.010 0.000 0.322 317 F C 0.802 176.681 175.800 0.130 0.000 1.361 317 F CA -0.952 57.105 58.000 0.095 0.000 1.151 317 F CB -0.146 38.929 39.000 0.125 0.000 1.391 317 F HN -0.207 nan 8.300 nan 0.000 0.566 318 I N -1.425 119.281 120.570 0.228 0.000 2.423 318 I HA -0.222 3.942 4.170 -0.010 0.000 0.254 318 I C 1.807 178.020 176.117 0.159 0.000 1.151 318 I CA 1.215 62.622 61.300 0.178 0.000 1.421 318 I CB -0.759 37.339 38.000 0.163 0.000 1.079 318 I HN 0.232 nan 8.210 nan 0.000 0.431 319 N N 0.862 119.703 118.700 0.234 0.000 2.573 319 N HA -0.124 4.610 4.740 -0.010 0.000 0.187 319 N C 1.015 176.651 175.510 0.209 0.000 1.107 319 N CA 0.949 54.135 53.050 0.227 0.000 0.918 319 N CB -0.322 38.386 38.487 0.367 0.000 0.966 319 N HN 0.516 nan 8.380 nan 0.000 0.448 320 D N -0.419 120.138 120.400 0.262 0.000 2.389 320 D HA 0.063 4.697 4.640 -0.010 0.000 0.206 320 D C 0.320 176.736 176.300 0.194 0.000 1.055 320 D CA 0.056 54.238 54.000 0.304 0.000 0.856 320 D CB 0.330 41.394 40.800 0.439 0.000 0.957 320 D HN 0.084 nan 8.370 nan 0.000 0.509 321 M N 1.706 121.344 119.600 0.063 0.000 2.303 321 M HA 0.045 4.520 4.480 -0.010 0.000 0.350 321 M C 0.017 176.265 176.300 -0.087 0.000 1.518 321 M CA -0.016 55.255 55.300 -0.047 0.000 1.070 321 M CB 0.495 33.007 32.600 -0.146 0.000 1.910 321 M HN -0.326 nan 8.290 nan 0.000 0.458 322 V N 4.950 124.822 119.914 -0.070 0.000 2.356 322 V HA 0.143 4.257 4.120 -0.010 0.000 0.258 322 V C 1.022 177.137 176.094 0.034 0.000 1.065 322 V CA -0.569 61.661 62.300 -0.116 0.000 0.935 322 V CB -0.132 31.488 31.823 -0.339 0.000 1.061 322 V HN 0.964 nan 8.190 nan 0.000 0.484 323 T N 2.702 117.175 114.554 -0.135 0.000 2.816 323 T HA 0.800 5.145 4.350 -0.010 0.000 0.282 323 T C -0.557 174.233 174.700 0.150 0.000 0.993 323 T CA -0.417 61.513 62.100 -0.283 0.000 0.994 323 T CB 1.360 69.631 68.868 -0.995 0.000 1.025 323 T HN 0.867 nan 8.240 nan 0.000 0.529 324 F N -1.244 118.680 119.950 -0.043 0.000 2.804 324 F HA 0.380 4.901 4.527 -0.009 0.000 0.320 324 F C 0.042 175.928 175.800 0.144 0.000 1.135 324 F CA -1.363 56.666 58.000 0.047 0.000 0.947 324 F CB 0.273 39.287 39.000 0.024 0.000 1.260 324 F HN 0.598 nan 8.300 nan 0.000 0.447 325 I N -1.097 119.610 120.570 0.228 0.000 3.854 325 I HA 0.368 4.532 4.170 -0.010 0.000 0.312 325 I C -0.562 175.816 176.117 0.435 0.000 1.273 325 I CA 0.474 61.905 61.300 0.218 0.000 1.298 325 I CB 0.279 38.207 38.000 -0.120 0.000 1.071 325 I HN 0.694 nan 8.210 nan 0.000 0.428 326 D N 1.020 121.689 120.400 0.447 0.000 2.692 326 D HA 0.380 5.014 4.640 -0.010 0.000 0.290 326 D C -1.187 175.203 176.300 0.149 0.000 1.281 326 D CA -0.648 53.569 54.000 0.361 0.000 0.804 326 D CB 0.806 41.828 40.800 0.371 0.000 1.331 326 D HN 0.355 nan 8.370 nan 0.000 0.432 327 N N -2.879 115.741 118.700 -0.132 0.000 3.339 327 N HA 0.142 4.876 4.740 -0.010 0.000 0.275 327 N C 0.645 175.713 175.510 -0.737 0.000 1.514 327 N CA -0.490 52.183 53.050 -0.630 0.000 0.879 327 N CB -0.034 38.198 38.487 -0.426 0.000 1.557 327 N HN 0.548 nan 8.380 nan 0.000 0.524 328 H N -1.816 116.779 119.070 -0.792 0.000 2.543 328 H HA 0.056 4.606 4.556 -0.010 0.000 0.286 328 H C -0.588 174.732 175.328 -0.013 0.000 1.037 328 H CA 1.220 57.111 56.048 -0.262 0.000 1.250 328 H CB -0.151 29.585 29.762 -0.042 0.000 1.373 328 H HN 0.534 nan 8.280 nan 0.000 0.580 329 D N 0.164 120.353 120.400 -0.352 0.000 2.392 329 D HA 0.168 4.802 4.640 -0.010 0.000 0.206 329 D C 0.718 177.072 176.300 0.090 0.000 1.046 329 D CA 0.168 54.115 54.000 -0.088 0.000 0.865 329 D CB 0.572 41.364 40.800 -0.015 0.000 0.969 329 D HN 0.346 nan 8.370 nan 0.000 0.509 330 M N 0.540 120.196 119.600 0.093 0.000 2.573 330 M HA 0.232 4.706 4.480 -0.010 0.000 0.309 330 M C -0.309 176.077 176.300 0.144 0.000 1.202 330 M CA -0.855 54.543 55.300 0.164 0.000 0.975 330 M CB 1.367 34.086 32.600 0.199 0.000 1.600 330 M HN -0.335 nan 8.290 nan 0.000 0.479 331 D N 1.955 122.439 120.400 0.139 0.000 2.414 331 D HA 0.084 4.718 4.640 -0.010 0.000 0.242 331 D C -0.067 176.323 176.300 0.150 0.000 1.129 331 D CA 0.229 54.305 54.000 0.127 0.000 0.885 331 D CB 0.525 41.368 40.800 0.073 0.000 1.198 331 D HN 0.328 nan 8.370 nan 0.000 0.437 332 R N 1.892 122.501 120.500 0.181 0.000 2.585 332 R HA -0.060 4.275 4.340 -0.010 0.000 0.275 332 R C 1.124 177.563 176.300 0.233 0.000 1.018 332 R CA -0.154 56.090 56.100 0.241 0.000 1.072 332 R CB 0.176 30.619 30.300 0.237 0.000 0.953 332 R HN 0.478 nan 8.270 nan 0.000 0.419 333 F N 2.576 122.639 119.950 0.188 0.000 2.091 333 F HA -0.261 4.260 4.527 -0.010 0.000 0.299 333 F C 0.976 176.900 175.800 0.208 0.000 1.103 333 F CA 1.514 59.624 58.000 0.183 0.000 1.228 333 F CB -0.179 38.933 39.000 0.187 0.000 0.984 333 F HN 0.490 nan 8.300 nan 0.000 0.477 334 Y N 1.572 122.087 120.300 0.358 0.000 2.436 334 Y HA 0.172 4.717 4.550 -0.010 0.000 0.336 334 Y C 0.317 176.306 175.900 0.149 0.000 1.049 334 Y CA -0.605 57.657 58.100 0.271 0.000 1.294 334 Y CB -0.040 38.603 38.460 0.305 0.000 1.179 334 Y HN 0.015 nan 8.280 nan 0.000 0.520 335 N N 4.016 122.417 118.700 -0.499 0.000 2.433 335 N HA 0.320 5.054 4.740 -0.010 0.000 0.270 335 N C -0.379 174.804 175.510 -0.546 0.000 1.354 335 N CA 0.724 53.528 53.050 -0.410 0.000 0.889 335 N CB 0.214 38.575 38.487 -0.211 0.000 1.285 335 N HN 1.060 nan 8.380 nan 0.000 0.503 336 G N -0.952 107.181 108.800 -1.112 0.000 2.756 336 G HA2 0.365 4.319 3.960 -0.010 0.000 0.678 336 G HA3 0.365 4.319 3.960 -0.010 0.000 0.678 336 G C 0.339 175.043 174.900 -0.327 0.000 1.349 336 G CA -0.401 44.339 45.100 -0.601 0.000 0.847 336 G HN 1.027 nan 8.290 nan 0.000 0.548 337 G N -1.011 107.759 108.800 -0.050 0.000 2.553 337 G HA2 0.206 4.160 3.960 -0.010 0.000 0.242 337 G HA3 0.206 4.160 3.960 -0.010 0.000 0.242 337 G C 0.833 175.831 174.900 0.164 0.000 1.277 337 G CA 1.145 46.270 45.100 0.042 0.000 0.910 337 G HN 2.487 nan 8.290 nan 0.000 0.576 338 S N -0.309 115.477 115.700 0.142 0.000 2.572 338 S HA 0.448 4.912 4.470 -0.010 0.000 0.279 338 S C 1.916 176.667 174.600 0.252 0.000 1.341 338 S CA 1.255 59.545 58.200 0.149 0.000 1.043 338 S CB 0.788 64.052 63.200 0.106 0.000 0.887 338 S HN 2.050 nan 8.310 nan 0.000 0.516 339 T N 2.144 116.759 114.554 0.101 0.000 3.081 339 T HA 0.127 4.471 4.350 -0.010 0.000 0.250 339 T C 1.675 176.448 174.700 0.122 0.000 1.100 339 T CA 0.025 62.139 62.100 0.022 0.000 1.038 339 T CB -0.094 68.457 68.868 -0.530 0.000 0.962 339 T HN 0.554 nan 8.240 nan 0.000 0.516 340 R N 2.927 123.496 120.500 0.115 0.000 2.096 340 R HA 0.024 4.358 4.340 -0.010 0.000 0.240 340 R C -0.920 175.471 176.300 0.152 0.000 1.139 340 R CA 1.536 57.707 56.100 0.118 0.000 0.952 340 R CB -1.699 28.666 30.300 0.107 0.000 0.854 340 R HN 0.339 nan 8.270 nan 0.000 0.436 341 P HA -0.155 nan 4.420 nan 0.000 0.216 341 P C 1.361 178.794 177.300 0.221 0.000 1.153 341 P CA 1.800 65.071 63.100 0.286 0.000 0.858 341 P CB -0.246 31.678 31.700 0.373 0.000 0.789 342 V N 0.099 120.176 119.914 0.271 0.000 2.295 342 V HA -0.248 3.866 4.120 -0.010 0.000 0.246 342 V C 2.251 178.308 176.094 -0.062 0.000 1.049 342 V CA 1.982 64.348 62.300 0.111 0.000 1.024 342 V CB -1.891 30.100 31.823 0.281 0.000 0.648 342 V HN 0.111 nan 8.190 nan 0.000 0.447 343 E N 0.495 120.717 120.200 0.035 0.000 2.085 343 E HA -0.265 4.080 4.350 -0.010 0.000 0.194 343 E C 2.365 178.912 176.600 -0.088 0.000 0.994 343 E CA 1.658 58.055 56.400 -0.005 0.000 0.801 343 E CB -0.308 29.426 29.700 0.056 0.000 0.743 343 E HN 0.706 nan 8.360 nan 0.000 0.453 344 Q N 0.070 119.794 119.800 -0.127 0.000 2.119 344 Q HA -0.086 4.248 4.340 -0.010 0.000 0.201 344 Q C 2.258 177.938 176.000 -0.534 0.000 0.972 344 Q CA 1.176 56.828 55.803 -0.250 0.000 0.847 344 Q CB -0.117 28.504 28.738 -0.194 0.000 0.903 344 Q HN 0.275 nan 8.270 nan 0.000 0.433 345 A N 0.813 123.246 122.820 -0.644 0.000 1.968 345 A HA -0.083 4.231 4.320 -0.010 0.000 0.217 345 A C 2.041 179.454 177.584 -0.284 0.000 1.169 345 A CA 0.770 52.407 52.037 -0.666 0.000 0.638 345 A CB -0.418 18.077 19.000 -0.842 0.000 0.812 345 A HN 0.244 nan 8.150 nan 0.000 0.446 346 L N -0.940 120.146 121.223 -0.229 0.000 2.072 346 L HA -0.131 4.203 4.340 -0.010 0.000 0.205 346 L C 3.098 179.934 176.870 -0.055 0.000 1.079 346 L CA 0.996 55.765 54.840 -0.118 0.000 0.752 346 L CB -0.454 41.542 42.059 -0.106 0.000 0.906 346 L HN 0.427 nan 8.230 nan 0.000 0.436 347 A N -0.307 122.483 122.820 -0.050 0.000 1.898 347 A HA -0.266 4.048 4.320 -0.010 0.000 0.216 347 A C 2.150 179.780 177.584 0.077 0.000 1.181 347 A CA 1.439 53.472 52.037 -0.007 0.000 0.620 347 A CB -0.809 18.183 19.000 -0.014 0.000 0.819 347 A HN 0.395 nan 8.150 nan 0.000 0.442 348 F N 1.371 121.302 119.950 -0.033 0.000 2.102 348 F HA -0.152 4.369 4.527 -0.010 0.000 0.298 348 F C 2.481 178.371 175.800 0.150 0.000 1.105 348 F CA 2.324 60.385 58.000 0.101 0.000 1.239 348 F CB -0.683 38.334 39.000 0.029 0.000 0.991 348 F HN 0.203 nan 8.300 nan 0.000 0.474 349 T N 1.504 116.152 114.554 0.157 0.000 2.708 349 T HA -0.182 4.163 4.350 -0.010 0.000 0.266 349 T C 2.155 176.807 174.700 -0.082 0.000 1.037 349 T CA 1.793 63.946 62.100 0.089 0.000 1.146 349 T CB -0.575 68.370 68.868 0.127 0.000 0.865 349 T HN 0.243 nan 8.240 nan 0.000 0.435 350 L N 1.212 122.400 121.223 -0.059 0.000 2.191 350 L HA -0.067 4.267 4.340 -0.010 0.000 0.212 350 L C 2.626 179.436 176.870 -0.101 0.000 1.103 350 L CA 1.409 56.198 54.840 -0.085 0.000 0.769 350 L CB -0.735 41.281 42.059 -0.073 0.000 0.908 350 L HN 0.445 nan 8.230 nan 0.000 0.438 351 T N -5.560 108.945 114.554 -0.081 0.000 3.069 351 T HA 0.180 4.524 4.350 -0.010 0.000 0.252 351 T C 0.745 175.412 174.700 -0.055 0.000 1.053 351 T CA -0.288 61.781 62.100 -0.052 0.000 0.964 351 T CB 0.285 69.155 68.868 0.003 0.000 1.005 351 T HN -0.013 nan 8.240 nan 0.000 0.532 352 S N 2.306 117.894 115.700 -0.188 0.000 2.687 352 S HA 0.601 5.065 4.470 -0.010 0.000 0.283 352 S C 0.351 174.837 174.600 -0.189 0.000 1.170 352 S CA -1.069 56.981 58.200 -0.251 0.000 1.008 352 S CB 0.989 63.912 63.200 -0.461 0.000 1.026 352 S HN 0.601 nan 8.310 nan 0.000 0.541 353 R N 0.825 121.247 120.500 -0.129 0.000 2.734 353 R HA 0.521 4.855 4.340 -0.010 0.000 0.266 353 R C 0.650 176.849 176.300 -0.168 0.000 1.044 353 R CA 0.681 56.725 56.100 -0.095 0.000 1.128 353 R CB -1.375 28.925 30.300 -0.000 0.000 1.010 353 R HN 0.952 nan 8.270 nan 0.000 0.461 354 G N 0.053 108.781 108.800 -0.120 0.000 2.445 354 G HA2 -0.151 3.803 3.960 -0.010 0.000 0.212 354 G HA3 -0.151 3.803 3.960 -0.010 0.000 0.212 354 G C -1.478 173.318 174.900 -0.173 0.000 1.217 354 G CA -0.302 44.717 45.100 -0.135 0.000 1.002 354 G HN 0.769 nan 8.290 nan 0.000 0.574 355 V N 2.632 122.429 119.914 -0.195 0.000 2.419 355 V HA 0.549 4.663 4.120 -0.010 0.000 0.287 355 V C -2.216 173.774 176.094 -0.173 0.000 1.017 355 V CA -0.976 61.206 62.300 -0.198 0.000 0.844 355 V CB 2.053 33.731 31.823 -0.242 0.000 1.011 355 V HN 0.646 nan 8.190 nan 0.000 0.429 356 P HA 0.472 nan 4.420 nan 0.000 0.275 356 P C -0.777 176.532 177.300 0.015 0.000 1.227 356 P CA -0.085 62.965 63.100 -0.083 0.000 0.781 356 P CB 1.253 32.902 31.700 -0.085 0.000 0.906 357 A N 3.641 126.521 122.820 0.100 0.000 2.374 357 A HA 0.706 5.020 4.320 -0.010 0.000 0.305 357 A C -0.776 176.922 177.584 0.191 0.000 1.053 357 A CA -0.680 51.474 52.037 0.196 0.000 0.726 357 A CB 0.675 19.858 19.000 0.305 0.000 1.229 357 A HN 0.432 nan 8.150 nan 0.000 0.431 358 I N 2.523 123.187 120.570 0.158 0.000 2.389 358 I HA 0.209 4.374 4.170 -0.010 0.000 0.288 358 I C -0.855 175.263 176.117 0.002 0.000 0.999 358 I CA -0.728 60.639 61.300 0.111 0.000 1.129 358 I CB 1.424 39.502 38.000 0.130 0.000 1.288 358 I HN 0.711 nan 8.210 nan 0.000 0.444 359 Y N 8.348 128.574 120.300 -0.122 0.000 2.544 359 Y HA 0.039 4.584 4.550 -0.010 0.000 0.330 359 Y C 0.062 175.752 175.900 -0.350 0.000 1.136 359 Y CA -0.996 56.972 58.100 -0.220 0.000 1.417 359 Y CB 0.058 38.451 38.460 -0.112 0.000 1.229 359 Y HN 0.457 nan 8.280 nan 0.000 0.532 360 Y N 3.910 123.760 120.300 -0.751 0.000 2.810 360 Y HA 0.320 4.864 4.550 -0.010 0.000 0.332 360 Y C 1.060 176.743 175.900 -0.363 0.000 1.243 360 Y CA -0.214 57.488 58.100 -0.664 0.000 1.537 360 Y CB 0.032 38.205 38.460 -0.478 0.000 1.265 360 Y HN 0.908 nan 8.280 nan 0.000 0.572 361 G N 2.316 111.048 108.800 -0.114 0.000 2.195 361 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.246 361 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.246 361 G C 0.785 175.584 174.900 -0.168 0.000 0.984 361 G CA 0.357 45.341 45.100 -0.192 0.000 0.633 361 G HN 0.814 nan 8.290 nan 0.000 0.525 362 T N 1.543 116.014 114.554 -0.137 0.000 2.746 362 T HA -0.071 4.273 4.350 -0.010 0.000 0.267 362 T C 2.098 176.682 174.700 -0.193 0.000 1.039 362 T CA 1.782 63.831 62.100 -0.086 0.000 1.142 362 T CB -0.219 68.639 68.868 -0.016 0.000 0.866 362 T HN 0.740 nan 8.240 nan 0.000 0.444 363 E N 1.068 121.192 120.200 -0.127 0.000 2.516 363 E HA -0.113 4.232 4.350 -0.010 0.000 0.199 363 E C 1.189 177.604 176.600 -0.309 0.000 1.069 363 E CA 0.722 57.001 56.400 -0.202 0.000 0.876 363 E CB -0.093 29.608 29.700 0.002 0.000 0.843 363 E HN 0.385 nan 8.360 nan 0.000 0.530 364 Q N -0.344 119.303 119.800 -0.255 0.000 2.217 364 Q HA 0.077 4.411 4.340 -0.010 0.000 0.217 364 Q C -0.497 175.435 176.000 -0.114 0.000 0.844 364 Q CA -0.375 55.328 55.803 -0.166 0.000 0.957 364 Q CB -0.051 28.645 28.738 -0.070 0.000 1.127 364 Q HN 0.315 nan 8.270 nan 0.000 0.503 365 Y N -1.351 118.913 120.300 -0.060 0.000 3.929 365 Y HA -0.272 4.272 4.550 -0.010 0.000 0.225 365 Y C 0.351 176.278 175.900 0.045 0.000 1.200 365 Y CA 0.248 58.254 58.100 -0.157 0.000 1.791 365 Y CB -2.639 35.566 38.460 -0.425 0.000 1.561 365 Y HN 0.187 nan 8.280 nan 0.000 0.657 366 M N 0.994 120.673 119.600 0.131 0.000 2.248 366 M HA 0.179 4.654 4.480 -0.010 0.000 0.345 366 M C 0.943 177.388 176.300 0.241 0.000 1.243 366 M CA 1.171 56.552 55.300 0.136 0.000 1.090 366 M CB 0.532 33.120 32.600 -0.018 0.000 1.683 366 M HN 0.407 nan 8.290 nan 0.000 0.450 367 T N -0.122 114.572 114.554 0.234 0.000 2.940 367 T HA 0.891 5.235 4.350 -0.010 0.000 0.288 367 T C -0.070 174.727 174.700 0.161 0.000 1.033 367 T CA -0.637 61.586 62.100 0.205 0.000 1.033 367 T CB 2.082 71.048 68.868 0.163 0.000 1.079 367 T HN 0.952 nan 8.240 nan 0.000 0.496 368 G N 1.418 110.306 108.800 0.147 0.000 1.834 368 G HA2 0.295 4.249 3.960 -0.010 0.000 0.247 368 G HA3 0.295 4.249 3.960 -0.010 0.000 0.247 368 G C -1.699 173.304 174.900 0.171 0.000 1.691 368 G CA -1.044 44.164 45.100 0.180 0.000 0.922 368 G HN 0.721 nan 8.290 nan 0.000 0.682 369 N N 1.008 119.783 118.700 0.126 0.000 2.457 369 N HA 0.695 5.429 4.740 -0.010 0.000 0.250 369 N C 0.670 176.286 175.510 0.177 0.000 0.982 369 N CA 0.975 54.087 53.050 0.104 0.000 0.941 369 N CB 1.689 40.189 38.487 0.021 0.000 1.120 369 N HN 1.801 nan 8.380 nan 0.000 0.505 370 G N 1.592 110.511 108.800 0.198 0.000 2.716 370 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.686 370 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.686 370 G C -0.751 174.316 174.900 0.279 0.000 1.337 370 G CA -0.847 44.386 45.100 0.222 0.000 0.829 370 G HN 0.606 nan 8.290 nan 0.000 0.599 371 D N 1.347 121.852 120.400 0.175 0.000 2.425 371 D HA 0.412 5.046 4.640 -0.010 0.000 0.247 371 D C -0.725 175.586 176.300 0.019 0.000 1.147 371 D CA -1.506 52.550 54.000 0.092 0.000 0.879 371 D CB 1.221 42.046 40.800 0.042 0.000 1.179 371 D HN 0.147 nan 8.370 nan 0.000 0.456 372 P HA 0.095 nan 4.420 nan 0.000 0.272 372 P C 0.474 177.684 177.300 -0.150 0.000 1.408 372 P CA -0.034 62.934 63.100 -0.218 0.000 0.996 372 P CB -0.097 31.335 31.700 -0.447 0.000 1.481 373 Y N 1.881 122.231 120.300 0.084 0.000 2.384 373 Y HA -0.185 4.359 4.550 -0.009 0.000 0.289 373 Y C 1.903 177.880 175.900 0.129 0.000 1.152 373 Y CA 1.416 59.588 58.100 0.120 0.000 1.258 373 Y CB -1.250 37.294 38.460 0.141 0.000 0.979 373 Y HN 0.153 nan 8.280 nan 0.000 0.549 374 N N 0.225 119.088 118.700 0.271 0.000 2.383 374 N HA 0.009 4.743 4.740 -0.010 0.000 0.192 374 N C 0.236 175.932 175.510 0.310 0.000 1.141 374 N CA 0.164 53.380 53.050 0.277 0.000 0.851 374 N CB -0.108 38.549 38.487 0.283 0.000 0.976 374 N HN 0.158 nan 8.380 nan 0.000 0.465 375 R N 0.003 120.648 120.500 0.242 0.000 2.727 375 R HA 0.455 4.789 4.340 -0.010 0.000 0.410 375 R C -0.277 176.136 176.300 0.189 0.000 1.101 375 R CA -0.251 56.019 56.100 0.283 0.000 1.045 375 R CB 0.778 31.246 30.300 0.280 0.000 1.380 375 R HN 0.217 nan 8.270 nan 0.000 0.587 376 A N 0.564 123.501 122.820 0.195 0.000 2.346 376 A HA 0.307 4.621 4.320 -0.010 0.000 0.252 376 A C 0.203 177.939 177.584 0.255 0.000 1.089 376 A CA -0.402 51.755 52.037 0.200 0.000 0.797 376 A CB 0.209 19.318 19.000 0.181 0.000 1.047 376 A HN 0.353 nan 8.150 nan 0.000 0.494 377 M N 1.564 121.310 119.600 0.243 0.000 2.252 377 M HA 0.138 4.612 4.480 -0.010 0.000 0.333 377 M C 0.355 176.754 176.300 0.164 0.000 1.111 377 M CA 0.157 55.569 55.300 0.187 0.000 1.140 377 M CB 0.083 32.740 32.600 0.095 0.000 1.538 377 M HN 0.661 nan 8.290 nan 0.000 0.448 378 M N 4.433 124.117 119.600 0.139 0.000 2.501 378 M HA -0.062 4.412 4.480 -0.010 0.000 0.363 378 M C 1.166 177.402 176.300 -0.107 0.000 1.708 378 M CA 0.682 55.990 55.300 0.014 0.000 1.078 378 M CB -0.663 31.828 32.600 -0.181 0.000 2.107 378 M HN 1.030 nan 8.290 nan 0.000 0.466 379 T N 1.331 115.816 114.554 -0.114 0.000 2.520 379 T HA -0.045 4.300 4.350 -0.010 0.000 0.258 379 T C 0.984 175.576 174.700 -0.180 0.000 1.125 379 T CA 1.172 63.214 62.100 -0.097 0.000 1.206 379 T CB -0.246 68.594 68.868 -0.047 0.000 0.864 379 T HN 0.700 nan 8.240 nan 0.000 0.400 380 S N -0.450 115.066 115.700 -0.307 0.000 2.661 380 S HA 0.655 5.119 4.470 -0.010 0.000 0.285 380 S C -1.199 173.030 174.600 -0.619 0.000 1.138 380 S CA -1.151 56.874 58.200 -0.291 0.000 0.855 380 S CB 1.287 64.434 63.200 -0.089 0.000 1.136 380 S HN 0.277 nan 8.310 nan 0.000 0.484 381 F N 1.358 121.207 119.950 -0.168 0.000 2.879 381 F HA 0.433 4.954 4.527 -0.010 0.000 0.354 381 F C 0.803 176.593 175.800 -0.015 0.000 1.291 381 F CA -0.699 57.117 58.000 -0.306 0.000 1.238 381 F CB 0.241 38.871 39.000 -0.616 0.000 1.005 381 F HN 0.682 nan 8.300 nan 0.000 0.508 382 N N 0.816 119.576 118.700 0.099 0.000 2.497 382 N HA 0.031 4.765 4.740 -0.010 0.000 0.271 382 N C 0.903 176.363 175.510 -0.084 0.000 1.142 382 N CA 0.372 53.443 53.050 0.034 0.000 0.965 382 N CB 1.037 39.532 38.487 0.014 0.000 1.077 382 N HN 0.265 nan 8.380 nan 0.000 0.462 383 T N -0.712 113.668 114.554 -0.289 0.000 3.145 383 T HA 0.130 4.474 4.350 -0.010 0.000 0.255 383 T C 0.895 175.310 174.700 -0.474 0.000 1.039 383 T CA -0.305 61.272 62.100 -0.872 0.000 0.928 383 T CB 0.106 68.460 68.868 -0.858 0.000 1.029 383 T HN 0.343 nan 8.240 nan 0.000 0.554 384 S N 1.715 117.304 115.700 -0.185 0.000 2.503 384 S HA 0.094 4.558 4.470 -0.010 0.000 0.215 384 S C 1.196 175.814 174.600 0.028 0.000 1.003 384 S CA 0.036 58.203 58.200 -0.055 0.000 0.910 384 S CB -0.192 62.994 63.200 -0.022 0.000 0.790 384 S HN 0.855 nan 8.310 nan 0.000 0.514 385 T N 1.656 116.247 114.554 0.062 0.000 2.933 385 T HA 0.016 4.360 4.350 -0.010 0.000 0.306 385 T C 1.184 175.987 174.700 0.172 0.000 1.045 385 T CA 0.231 62.430 62.100 0.165 0.000 1.143 385 T CB 0.357 69.311 68.868 0.144 0.000 1.003 385 T HN 0.121 nan 8.240 nan 0.000 0.540 386 T N 2.796 117.474 114.554 0.207 0.000 2.803 386 T HA -0.077 4.267 4.350 -0.010 0.000 0.269 386 T C 2.324 177.103 174.700 0.132 0.000 1.052 386 T CA 1.300 63.494 62.100 0.157 0.000 1.136 386 T CB -0.567 68.388 68.868 0.145 0.000 0.864 386 T HN 0.868 nan 8.240 nan 0.000 0.467 387 A N 0.268 123.163 122.820 0.125 0.000 1.929 387 A HA -0.012 4.302 4.320 -0.010 0.000 0.216 387 A C 2.053 179.624 177.584 -0.022 0.000 1.176 387 A CA 1.020 53.044 52.037 -0.022 0.000 0.628 387 A CB -0.834 17.992 19.000 -0.290 0.000 0.816 387 A HN 0.556 nan 8.150 nan 0.000 0.444 388 Y N 1.403 121.645 120.300 -0.098 0.000 2.293 388 Y HA -0.144 4.400 4.550 -0.010 0.000 0.291 388 Y C 2.126 177.982 175.900 -0.073 0.000 1.137 388 Y CA 1.841 59.886 58.100 -0.090 0.000 1.202 388 Y CB -0.110 38.307 38.460 -0.071 0.000 0.990 388 Y HN 0.337 nan 8.280 nan 0.000 0.537 389 N N -0.505 118.310 118.700 0.192 0.000 2.300 389 N HA -0.124 4.610 4.740 -0.010 0.000 0.179 389 N C 1.951 177.465 175.510 0.007 0.000 1.016 389 N CA 1.364 54.482 53.050 0.114 0.000 0.876 389 N CB -0.247 38.302 38.487 0.103 0.000 0.979 389 N HN 0.265 nan 8.380 nan 0.000 0.432 390 V N 2.213 122.122 119.914 -0.008 0.000 2.287 390 V HA -0.211 3.903 4.120 -0.010 0.000 0.248 390 V C 2.316 178.364 176.094 -0.078 0.000 1.053 390 V CA 1.389 63.666 62.300 -0.039 0.000 1.027 390 V CB -0.428 31.376 31.823 -0.031 0.000 0.646 390 V HN 0.185 nan 8.190 nan 0.000 0.447 391 I N -0.380 120.119 120.570 -0.119 0.000 2.226 391 I HA -0.258 3.906 4.170 -0.010 0.000 0.245 391 I C 2.562 178.575 176.117 -0.173 0.000 1.100 391 I CA 1.748 62.954 61.300 -0.157 0.000 1.374 391 I CB -0.462 37.410 38.000 -0.214 0.000 1.057 391 I HN 0.240 nan 8.210 nan 0.000 0.413 392 K N 1.311 121.591 120.400 -0.200 0.000 2.074 392 K HA -0.228 4.087 4.320 -0.010 0.000 0.209 392 K C 2.056 178.600 176.600 -0.093 0.000 1.048 392 K CA 1.634 57.827 56.287 -0.157 0.000 0.926 392 K CB 0.072 32.520 32.500 -0.087 0.000 0.713 392 K HN 0.277 nan 8.250 nan 0.000 0.444 393 K N 0.005 120.361 120.400 -0.072 0.000 2.098 393 K HA 0.001 4.315 4.320 -0.010 0.000 0.203 393 K C 2.120 178.676 176.600 -0.072 0.000 1.051 393 K CA 0.884 57.136 56.287 -0.059 0.000 0.957 393 K CB 0.057 32.530 32.500 -0.045 0.000 0.738 393 K HN 0.129 nan 8.250 nan 0.000 0.447 394 L N 0.580 121.754 121.223 -0.082 0.000 2.209 394 L HA 0.008 4.342 4.340 -0.010 0.000 0.207 394 L C 2.602 179.414 176.870 -0.097 0.000 1.094 394 L CA 0.541 55.328 54.840 -0.087 0.000 0.790 394 L CB -0.617 41.392 42.059 -0.083 0.000 0.932 394 L HN 0.134 nan 8.230 nan 0.000 0.447 395 A N 1.377 124.134 122.820 -0.105 0.000 1.884 395 A HA -0.167 4.147 4.320 -0.010 0.000 0.219 395 A C -0.008 177.507 177.584 -0.114 0.000 1.197 395 A CA 2.035 54.005 52.037 -0.112 0.000 0.637 395 A CB -1.990 16.937 19.000 -0.120 0.000 0.827 395 A HN 0.290 nan 8.150 nan 0.000 0.450 396 P HA -0.138 nan 4.420 nan 0.000 0.219 396 P C 1.419 178.657 177.300 -0.105 0.000 1.146 396 P CA 0.847 63.887 63.100 -0.099 0.000 0.808 396 P CB -0.286 31.365 31.700 -0.081 0.000 0.779 397 L N -0.662 120.500 121.223 -0.102 0.000 2.127 397 L HA -0.169 4.165 4.340 -0.010 0.000 0.211 397 L C 2.598 179.387 176.870 -0.134 0.000 1.089 397 L CA 1.490 56.268 54.840 -0.103 0.000 0.757 397 L CB -0.756 41.248 42.059 -0.092 0.000 0.899 397 L HN -0.002 nan 8.230 nan 0.000 0.434 398 R N 0.144 120.549 120.500 -0.158 0.000 2.241 398 R HA -0.124 4.210 4.340 -0.010 0.000 0.224 398 R C 1.947 178.102 176.300 -0.242 0.000 1.101 398 R CA 0.817 56.788 56.100 -0.215 0.000 0.995 398 R CB -0.125 30.042 30.300 -0.221 0.000 0.870 398 R HN 0.472 nan 8.270 nan 0.000 0.463 399 K N -0.193 120.096 120.400 -0.185 0.000 2.276 399 K HA 0.044 4.358 4.320 -0.010 0.000 0.198 399 K C 2.147 178.665 176.600 -0.137 0.000 1.052 399 K CA 1.034 57.218 56.287 -0.171 0.000 0.984 399 K CB 0.277 32.690 32.500 -0.144 0.000 0.836 399 K HN 0.083 nan 8.250 nan 0.000 0.490 400 S N 0.935 116.565 115.700 -0.116 0.000 2.446 400 S HA -0.012 4.452 4.470 -0.010 0.000 0.225 400 S C 0.842 175.390 174.600 -0.087 0.000 1.016 400 S CA 0.370 58.516 58.200 -0.090 0.000 0.943 400 S CB -0.043 63.114 63.200 -0.072 0.000 0.786 400 S HN 0.046 nan 8.310 nan 0.000 0.508 401 N N 2.159 120.797 118.700 -0.103 0.000 2.626 401 N HA 0.427 5.162 4.740 -0.010 0.000 0.242 401 N C -2.414 173.024 175.510 -0.121 0.000 1.005 401 N CA -2.334 50.665 53.050 -0.085 0.000 0.905 401 N CB 1.789 40.237 38.487 -0.065 0.000 1.128 401 N HN 0.047 nan 8.380 nan 0.000 0.512 402 P HA -0.114 nan 4.420 nan 0.000 0.220 402 P C 0.840 178.036 177.300 -0.173 0.000 1.144 402 P CA 0.790 63.801 63.100 -0.148 0.000 0.800 402 P CB 0.306 32.078 31.700 0.119 0.000 0.772 403 A N -0.573 122.257 122.820 0.016 0.000 1.969 403 A HA -0.091 4.223 4.320 -0.010 0.000 0.218 403 A C 2.225 179.794 177.584 -0.024 0.000 1.169 403 A CA 1.022 53.114 52.037 0.091 0.000 0.635 403 A CB -1.331 17.747 19.000 0.130 0.000 0.810 403 A HN 0.157 nan 8.150 nan 0.000 0.445 404 I N -0.853 119.655 120.570 -0.103 0.000 2.617 404 I HA -0.132 4.032 4.170 -0.010 0.000 0.256 404 I C 2.768 178.744 176.117 -0.235 0.000 1.167 404 I CA 0.760 61.982 61.300 -0.130 0.000 1.469 404 I CB -0.074 37.851 38.000 -0.125 0.000 1.098 404 I HN 0.361 nan 8.210 nan 0.000 0.436 405 A N 0.279 122.851 122.820 -0.413 0.000 1.878 405 A HA -0.108 4.206 4.320 -0.010 0.000 0.213 405 A C 1.515 178.676 177.584 -0.705 0.000 1.192 405 A CA 1.388 53.001 52.037 -0.707 0.000 0.619 405 A CB -0.382 17.927 19.000 -1.153 0.000 0.837 405 A HN 0.477 nan 8.150 nan 0.000 0.446 406 Y N -0.902 119.208 120.300 -0.317 0.000 2.563 406 Y HA 0.395 4.939 4.550 -0.010 0.000 0.250 406 Y C 1.463 177.276 175.900 -0.145 0.000 1.126 406 Y CA -0.998 56.922 58.100 -0.299 0.000 1.231 406 Y CB -0.601 37.517 38.460 -0.570 0.000 1.288 406 Y HN 0.236 nan 8.280 nan 0.000 0.537 407 G N 1.338 110.164 108.800 0.043 0.000 2.664 407 G HA2 0.321 4.276 3.960 -0.010 0.000 0.242 407 G HA3 0.321 4.276 3.960 -0.010 0.000 0.242 407 G C 0.454 175.471 174.900 0.195 0.000 1.225 407 G CA 0.133 45.376 45.100 0.239 0.000 0.849 407 G HN 0.212 nan 8.290 nan 0.000 0.581 408 T N -2.017 112.665 114.554 0.214 0.000 2.788 408 T HA 0.564 4.908 4.350 -0.010 0.000 0.280 408 T C 0.111 174.905 174.700 0.156 0.000 0.984 408 T CA -0.371 61.830 62.100 0.169 0.000 0.972 408 T CB 1.295 70.257 68.868 0.157 0.000 1.039 408 T HN 0.421 nan 8.240 nan 0.000 0.530 409 T N 1.734 116.378 114.554 0.150 0.000 2.812 409 T HA 0.552 4.896 4.350 -0.010 0.000 0.282 409 T C -0.880 173.926 174.700 0.177 0.000 0.990 409 T CA -0.706 61.497 62.100 0.172 0.000 0.960 409 T CB 1.381 70.340 68.868 0.151 0.000 0.948 409 T HN 0.770 nan 8.240 nan 0.000 0.438 410 Q N 2.557 122.475 119.800 0.198 0.000 2.289 410 Q HA 0.294 4.628 4.340 -0.010 0.000 0.270 410 Q C -1.248 174.876 176.000 0.207 0.000 1.038 410 Q CA -0.835 55.079 55.803 0.184 0.000 0.812 410 Q CB 1.821 30.646 28.738 0.145 0.000 1.300 410 Q HN 0.568 nan 8.270 nan 0.000 0.427 411 Q N 3.919 123.857 119.800 0.231 0.000 2.304 411 Q HA 0.148 4.483 4.340 -0.010 0.000 0.260 411 Q C -0.508 175.614 176.000 0.204 0.000 0.965 411 Q CA 0.457 56.413 55.803 0.255 0.000 0.898 411 Q CB 0.816 29.778 28.738 0.374 0.000 1.196 411 Q HN 0.865 nan 8.270 nan 0.000 0.402 412 R N 2.973 123.599 120.500 0.209 0.000 2.394 412 R HA 0.180 4.514 4.340 -0.010 0.000 0.220 412 R C -0.367 176.135 176.300 0.335 0.000 0.887 412 R CA 0.065 56.308 56.100 0.237 0.000 1.034 412 R CB 1.125 31.557 30.300 0.219 0.000 1.179 412 R HN 0.636 nan 8.270 nan 0.000 0.561 413 W N 0.829 122.200 121.300 0.118 0.000 3.953 413 W HA 0.514 5.169 4.660 -0.010 0.000 0.286 413 W C -1.862 174.721 176.519 0.106 0.000 1.256 413 W CA -0.613 56.791 57.345 0.097 0.000 1.244 413 W CB 1.323 30.827 29.460 0.072 0.000 1.262 413 W HN -0.144 nan 8.180 nan 0.000 0.522 414 I N 6.861 127.413 120.570 -0.031 0.000 2.731 414 I HA 0.369 4.533 4.170 -0.010 0.000 0.289 414 I C -1.517 174.367 176.117 -0.387 0.000 1.399 414 I CA -0.400 60.872 61.300 -0.047 0.000 1.048 414 I CB 1.243 39.226 38.000 -0.029 0.000 1.345 414 I HN 0.608 nan 8.210 nan 0.000 0.425 415 N N 4.580 123.073 118.700 -0.345 0.000 3.513 415 N HA 0.361 5.096 4.740 -0.010 0.000 0.351 415 N C -0.280 174.942 175.510 -0.479 0.000 1.624 415 N CA -0.433 52.404 53.050 -0.355 0.000 0.712 415 N CB 0.054 38.458 38.487 -0.139 0.000 2.106 415 N HN 0.495 nan 8.380 nan 0.000 0.649 416 N N -0.427 118.162 118.700 -0.185 0.000 2.331 416 N HA 0.014 4.748 4.740 -0.010 0.000 0.180 416 N C -0.181 175.227 175.510 -0.169 0.000 1.019 416 N CA 1.001 53.981 53.050 -0.117 0.000 0.881 416 N CB -0.069 38.442 38.487 0.041 0.000 0.972 416 N HN 0.488 nan 8.380 nan 0.000 0.435 417 D N -0.835 119.449 120.400 -0.193 0.000 2.454 417 D HA 0.119 4.753 4.640 -0.010 0.000 0.219 417 D C 0.049 176.275 176.300 -0.124 0.000 1.081 417 D CA 0.164 54.079 54.000 -0.141 0.000 0.867 417 D CB 1.289 42.073 40.800 -0.028 0.000 1.054 417 D HN -0.116 nan 8.370 nan 0.000 0.500 418 V N 1.412 121.229 119.914 -0.162 0.000 2.532 418 V HA 0.278 4.392 4.120 -0.010 0.000 0.295 418 V C -1.026 175.176 176.094 0.181 0.000 1.041 418 V CA -0.618 61.688 62.300 0.010 0.000 0.926 418 V CB 1.785 33.596 31.823 -0.020 0.000 0.992 418 V HN 0.036 nan 8.190 nan 0.000 0.457 419 Y N 5.239 125.602 120.300 0.105 0.000 2.332 419 Y HA 0.600 5.145 4.550 -0.010 0.000 0.325 419 Y C -0.718 175.373 175.900 0.318 0.000 1.054 419 Y CA -1.563 56.650 58.100 0.189 0.000 1.119 419 Y CB 1.524 40.075 38.460 0.151 0.000 1.168 419 Y HN 0.525 nan 8.280 nan 0.000 0.439 420 I N 8.928 129.583 120.570 0.143 0.000 2.464 420 I HA 0.233 4.397 4.170 -0.010 0.000 0.277 420 I C -1.110 174.956 176.117 -0.085 0.000 1.040 420 I CA -0.926 60.396 61.300 0.037 0.000 1.153 420 I CB 0.450 38.579 38.000 0.214 0.000 1.274 420 I HN 0.492 nan 8.210 nan 0.000 0.469 421 Y N 3.427 123.529 120.300 -0.331 0.000 2.534 421 Y HA 0.760 5.305 4.550 -0.010 0.000 0.329 421 Y C -0.311 175.559 175.900 -0.049 0.000 1.154 421 Y CA -1.500 56.451 58.100 -0.249 0.000 1.192 421 Y CB 0.885 39.113 38.460 -0.387 0.000 1.275 421 Y HN 0.460 nan 8.280 nan 0.000 0.491 422 E N 1.798 122.066 120.200 0.114 0.000 2.263 422 E HA 0.379 4.723 4.350 -0.010 0.000 0.268 422 E C -1.284 175.398 176.600 0.137 0.000 0.884 422 E CA -1.105 55.334 56.400 0.065 0.000 0.766 422 E CB 1.069 30.812 29.700 0.072 0.000 1.196 422 E HN 0.657 nan 8.360 nan 0.000 0.416 423 R N 3.758 124.323 120.500 0.109 0.000 2.221 423 R HA 0.354 4.688 4.340 -0.010 0.000 0.327 423 R C -0.447 175.929 176.300 0.126 0.000 1.033 423 R CA -0.369 55.807 56.100 0.128 0.000 0.887 423 R CB 1.014 31.373 30.300 0.099 0.000 1.057 423 R HN 0.465 nan 8.270 nan 0.000 0.455 424 K N 2.772 123.268 120.400 0.159 0.000 2.471 424 K HA 0.365 4.679 4.320 -0.010 0.000 0.252 424 K C -1.580 175.181 176.600 0.268 0.000 0.938 424 K CA -0.609 55.785 56.287 0.177 0.000 0.796 424 K CB 1.156 33.737 32.500 0.136 0.000 1.161 424 K HN 0.371 nan 8.250 nan 0.000 0.425 425 F N 4.602 124.601 119.950 0.082 0.000 2.809 425 F HA 0.345 4.867 4.527 -0.010 0.000 0.369 425 F C 0.254 176.100 175.800 0.077 0.000 1.225 425 F CA 0.521 58.578 58.000 0.095 0.000 1.201 425 F CB 0.671 39.743 39.000 0.120 0.000 1.527 425 F HN 0.895 nan 8.300 nan 0.000 0.565 426 G N 4.165 112.856 108.800 -0.181 0.000 2.588 426 G HA2 -0.377 3.577 3.960 -0.010 0.000 0.273 426 G HA3 -0.377 3.577 3.960 -0.010 0.000 0.273 426 G C 0.842 175.730 174.900 -0.019 0.000 1.211 426 G CA 0.385 45.377 45.100 -0.180 0.000 0.958 426 G HN 0.455 nan 8.290 nan 0.000 0.543 427 N N 2.304 121.009 118.700 0.008 0.000 2.392 427 N HA 0.057 4.791 4.740 -0.010 0.000 0.177 427 N C 0.586 176.187 175.510 0.152 0.000 1.066 427 N CA 0.363 53.477 53.050 0.106 0.000 0.895 427 N CB -0.204 38.361 38.487 0.129 0.000 0.988 427 N HN 0.576 nan 8.380 nan 0.000 0.457 428 N N 1.196 119.942 118.700 0.076 0.000 2.492 428 N HA 0.105 4.840 4.740 -0.010 0.000 0.262 428 N C -0.306 175.284 175.510 0.133 0.000 1.202 428 N CA 0.359 53.444 53.050 0.058 0.000 0.926 428 N CB 1.734 40.273 38.487 0.087 0.000 1.078 428 N HN -0.199 nan 8.380 nan 0.000 0.454 429 V N -0.157 119.837 119.914 0.133 0.000 3.049 429 V HA 0.788 4.902 4.120 -0.010 0.000 0.309 429 V C -0.711 175.429 176.094 0.077 0.000 1.148 429 V CA -1.017 61.356 62.300 0.123 0.000 0.990 429 V CB 1.992 33.897 31.823 0.136 0.000 1.039 429 V HN 0.825 nan 8.190 nan 0.000 0.430 430 A N 2.899 125.746 122.820 0.044 0.000 2.437 430 A HA 0.867 5.181 4.320 -0.010 0.000 0.293 430 A C -1.842 175.722 177.584 -0.033 0.000 1.038 430 A CA -0.376 51.663 52.037 0.003 0.000 0.708 430 A CB 1.511 20.503 19.000 -0.013 0.000 1.251 430 A HN 0.855 nan 8.150 nan 0.000 0.409 431 L N 3.136 124.342 121.223 -0.029 0.000 2.356 431 L HA 0.775 5.109 4.340 -0.010 0.000 0.277 431 L C -1.096 175.682 176.870 -0.152 0.000 0.996 431 L CA -0.363 54.462 54.840 -0.026 0.000 0.822 431 L CB 2.020 44.175 42.059 0.160 0.000 1.256 431 L HN 0.499 nan 8.230 nan 0.000 0.413 432 V N 3.791 123.449 119.914 -0.427 0.000 2.531 432 V HA 0.874 4.988 4.120 -0.010 0.000 0.301 432 V C -0.100 175.766 176.094 -0.379 0.000 1.034 432 V CA -0.669 61.305 62.300 -0.544 0.000 0.865 432 V CB 1.404 32.788 31.823 -0.732 0.000 0.995 432 V HN 0.892 nan 8.190 nan 0.000 0.424 433 A N 6.140 128.810 122.820 -0.249 0.000 2.287 433 A HA 0.928 5.242 4.320 -0.010 0.000 0.317 433 A C -0.782 176.827 177.584 0.041 0.000 1.220 433 A CA -0.435 51.600 52.037 -0.003 0.000 0.835 433 A CB 0.566 19.684 19.000 0.197 0.000 1.180 433 A HN 0.794 nan 8.150 nan 0.000 0.500 434 I N 2.206 122.872 120.570 0.160 0.000 2.545 434 I HA 0.347 4.511 4.170 -0.010 0.000 0.292 434 I C -0.676 175.566 176.117 0.209 0.000 1.040 434 I CA -0.761 60.668 61.300 0.215 0.000 1.068 434 I CB 2.476 40.686 38.000 0.351 0.000 1.251 434 I HN 0.628 nan 8.210 nan 0.000 0.424 435 N N 4.377 123.192 118.700 0.191 0.000 2.573 435 N HA 0.264 4.998 4.740 -0.010 0.000 0.262 435 N C 0.577 176.203 175.510 0.193 0.000 1.029 435 N CA -0.811 52.342 53.050 0.172 0.000 0.882 435 N CB 1.052 39.651 38.487 0.188 0.000 1.204 435 N HN 0.534 nan 8.380 nan 0.000 0.519 436 R N 1.946 122.548 120.500 0.171 0.000 2.152 436 R HA 0.032 4.366 4.340 -0.010 0.000 0.232 436 R C 0.535 176.928 176.300 0.155 0.000 1.117 436 R CA 0.619 56.825 56.100 0.177 0.000 0.981 436 R CB -0.422 29.902 30.300 0.040 0.000 0.870 436 R HN 0.287 nan 8.270 nan 0.000 0.451 437 N N 1.758 120.557 118.700 0.164 0.000 2.429 437 N HA -0.044 4.690 4.740 -0.010 0.000 0.271 437 N C 0.097 175.692 175.510 0.141 0.000 1.272 437 N CA 0.269 53.421 53.050 0.170 0.000 0.921 437 N CB 0.581 39.227 38.487 0.265 0.000 1.128 437 N HN 0.312 nan 8.380 nan 0.000 0.481 438 L N 2.115 123.405 121.223 0.111 0.000 2.645 438 L HA 0.005 4.339 4.340 -0.010 0.000 0.235 438 L C 1.026 177.937 176.870 0.067 0.000 1.150 438 L CA 0.296 55.192 54.840 0.092 0.000 0.911 438 L CB -0.289 41.823 42.059 0.089 0.000 1.077 438 L HN 0.557 nan 8.230 nan 0.000 0.438 439 S N -3.899 111.838 115.700 0.061 0.000 2.800 439 S HA 0.117 4.581 4.470 -0.010 0.000 0.266 439 S C 0.384 174.985 174.600 0.001 0.000 1.029 439 S CA -0.448 57.770 58.200 0.031 0.000 1.302 439 S CB 0.674 63.890 63.200 0.026 0.000 1.212 439 S HN 0.081 nan 8.310 nan 0.000 0.683 440 T N 2.510 117.065 114.554 0.002 0.000 2.840 440 T HA 0.622 4.966 4.350 -0.010 0.000 0.287 440 T C -0.564 174.031 174.700 -0.175 0.000 0.991 440 T CA -0.378 61.650 62.100 -0.120 0.000 0.964 440 T CB 1.782 70.547 68.868 -0.170 0.000 0.954 440 T HN 0.204 nan 8.240 nan 0.000 0.438 441 S N 2.201 117.761 115.700 -0.233 0.000 2.610 441 S HA 0.634 5.099 4.470 -0.010 0.000 0.273 441 S C -1.027 173.337 174.600 -0.394 0.000 1.274 441 S CA -0.678 57.424 58.200 -0.164 0.000 1.023 441 S CB 0.469 63.620 63.200 -0.081 0.000 0.962 441 S HN 0.586 nan 8.310 nan 0.000 0.523 442 Y N 0.690 120.959 120.300 -0.051 0.000 2.462 442 Y HA 0.396 4.941 4.550 -0.010 0.000 0.346 442 Y C 0.132 175.911 175.900 -0.202 0.000 0.976 442 Y CA -1.023 57.021 58.100 -0.094 0.000 1.044 442 Y CB 1.336 39.740 38.460 -0.092 0.000 1.230 442 Y HN 0.537 nan 8.280 nan 0.000 0.455 443 N N 2.746 121.429 118.700 -0.029 0.000 2.437 443 N HA 0.272 5.006 4.740 -0.010 0.000 0.243 443 N C -1.453 173.872 175.510 -0.308 0.000 1.041 443 N CA -0.205 52.754 53.050 -0.151 0.000 0.940 443 N CB 0.206 38.657 38.487 -0.060 0.000 1.133 443 N HN 0.513 nan 8.380 nan 0.000 0.506 444 I N 2.620 122.795 120.570 -0.659 0.000 2.301 444 I HA 0.197 4.361 4.170 -0.010 0.000 0.292 444 I C 0.670 176.453 176.117 -0.556 0.000 1.046 444 I CA -0.058 60.653 61.300 -0.982 0.000 1.282 444 I CB 0.766 37.807 38.000 -1.599 0.000 1.409 444 I HN 0.500 nan 8.210 nan 0.000 0.484 445 T N 1.441 115.880 114.554 -0.191 0.000 2.906 445 T HA 0.693 5.037 4.350 -0.010 0.000 0.295 445 T C 0.601 175.442 174.700 0.235 0.000 1.061 445 T CA -0.276 61.831 62.100 0.012 0.000 1.000 445 T CB 1.835 70.733 68.868 0.049 0.000 1.103 445 T HN 0.989 nan 8.240 nan 0.000 0.486 446 G N 0.431 109.309 108.800 0.129 0.000 2.143 446 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.248 446 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.248 446 G C -0.180 174.855 174.900 0.225 0.000 0.991 446 G CA 0.170 45.385 45.100 0.192 0.000 0.689 446 G HN 1.158 nan 8.290 nan 0.000 0.522 447 L N 0.551 121.831 121.223 0.095 0.000 2.349 447 L HA 0.780 5.114 4.340 -0.010 0.000 0.275 447 L C -0.213 176.555 176.870 -0.169 0.000 1.115 447 L CA -0.983 53.941 54.840 0.140 0.000 0.820 447 L CB 0.384 42.508 42.059 0.109 0.000 1.135 447 L HN 0.146 nan 8.230 nan 0.000 0.445 448 Y N 2.708 123.089 120.300 0.135 0.000 2.570 448 Y HA 0.731 5.275 4.550 -0.010 0.000 0.345 448 Y C 0.312 176.245 175.900 0.055 0.000 1.014 448 Y CA -0.540 57.606 58.100 0.075 0.000 1.063 448 Y CB 2.391 40.892 38.460 0.069 0.000 1.272 448 Y HN 0.678 nan 8.280 nan 0.000 0.477 449 T N -0.666 113.997 114.554 0.182 0.000 2.792 449 T HA 0.607 4.951 4.350 -0.010 0.000 0.303 449 T C -0.313 174.425 174.700 0.064 0.000 1.310 449 T CA 0.095 62.245 62.100 0.084 0.000 1.007 449 T CB 1.218 70.075 68.868 -0.019 0.000 1.335 449 T HN 0.701 nan 8.240 nan 0.000 0.504 450 A N 1.440 124.283 122.820 0.038 0.000 2.238 450 A HA 0.464 4.778 4.320 -0.010 0.000 0.210 450 A C 0.813 178.398 177.584 0.001 0.000 1.179 450 A CA -0.051 52.009 52.037 0.038 0.000 0.827 450 A CB -0.520 18.518 19.000 0.063 0.000 0.856 450 A HN 0.682 nan 8.150 nan 0.000 0.488 451 L N 2.192 123.371 121.223 -0.073 0.000 2.513 451 L HA 0.132 4.466 4.340 -0.010 0.000 0.272 451 L C -1.993 174.801 176.870 -0.126 0.000 1.187 451 L CA -1.538 53.189 54.840 -0.188 0.000 0.895 451 L CB 0.372 42.114 42.059 -0.529 0.000 1.147 451 L HN 0.128 nan 8.230 nan 0.000 0.483 452 P HA -0.031 nan 4.420 nan 0.000 0.269 452 P C -0.507 176.785 177.300 -0.013 0.000 1.211 452 P CA -0.337 62.661 63.100 -0.171 0.000 0.781 452 P CB 0.439 31.870 31.700 -0.448 0.000 0.877 453 A N 1.400 124.200 122.820 -0.033 0.000 2.540 453 A HA 0.483 4.797 4.320 -0.010 0.000 0.239 453 A C 0.894 178.452 177.584 -0.045 0.000 1.061 453 A CA 1.252 53.281 52.037 -0.013 0.000 0.758 453 A CB -1.127 17.856 19.000 -0.029 0.000 0.991 453 A HN 0.836 nan 8.150 nan 0.000 0.502 454 G N 0.187 108.959 108.800 -0.047 0.000 2.356 454 G HA2 0.429 4.383 3.960 -0.010 0.000 0.288 454 G HA3 0.429 4.383 3.960 -0.010 0.000 0.288 454 G C -0.750 174.015 174.900 -0.225 0.000 1.302 454 G CA -0.182 44.802 45.100 -0.193 0.000 0.887 454 G HN 0.959 nan 8.290 nan 0.000 0.521 455 T N 1.031 115.371 114.554 -0.357 0.000 2.758 455 T HA 0.633 4.977 4.350 -0.010 0.000 0.285 455 T C -1.201 173.248 174.700 -0.419 0.000 0.981 455 T CA 0.071 62.007 62.100 -0.273 0.000 0.965 455 T CB 0.626 69.392 68.868 -0.171 0.000 0.927 455 T HN 0.379 nan 8.240 nan 0.000 0.448 456 Y N 1.827 122.033 120.300 -0.158 0.000 2.360 456 Y HA 0.518 5.063 4.550 -0.010 0.000 0.337 456 Y C 1.251 177.165 175.900 0.024 0.000 1.039 456 Y CA -1.015 57.043 58.100 -0.070 0.000 1.109 456 Y CB 1.380 39.782 38.460 -0.097 0.000 1.201 456 Y HN 0.618 nan 8.280 nan 0.000 0.458 457 T N -1.930 112.792 114.554 0.281 0.000 2.944 457 T HA 0.301 4.645 4.350 -0.010 0.000 0.284 457 T C -0.626 174.288 174.700 0.357 0.000 1.010 457 T CA -1.022 61.236 62.100 0.263 0.000 1.025 457 T CB 1.554 70.494 68.868 0.120 0.000 1.079 457 T HN 0.485 nan 8.240 nan 0.000 0.516 458 D N 0.355 120.877 120.400 0.203 0.000 2.348 458 D HA 0.174 4.808 4.640 -0.010 0.000 0.253 458 D C 1.144 177.425 176.300 -0.031 0.000 1.161 458 D CA -0.382 53.609 54.000 -0.015 0.000 0.876 458 D CB 0.894 41.654 40.800 -0.066 0.000 1.160 458 D HN 0.297 nan 8.370 nan 0.000 0.459 459 V N 4.423 124.283 119.914 -0.089 0.000 2.626 459 V HA -0.177 3.937 4.120 -0.010 0.000 0.252 459 V C 2.182 178.238 176.094 -0.064 0.000 1.067 459 V CA 1.183 63.450 62.300 -0.056 0.000 1.081 459 V CB -0.435 31.347 31.823 -0.068 0.000 0.686 459 V HN 0.657 nan 8.190 nan 0.000 0.468 460 L N 0.464 121.629 121.223 -0.096 0.000 2.610 460 L HA 0.174 4.508 4.340 -0.010 0.000 0.232 460 L C 1.696 178.542 176.870 -0.040 0.000 1.149 460 L CA 0.775 55.571 54.840 -0.072 0.000 0.872 460 L CB -0.781 41.223 42.059 -0.092 0.000 0.992 460 L HN 0.553 nan 8.230 nan 0.000 0.447 461 G N 0.356 109.138 108.800 -0.030 0.000 2.305 461 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.287 461 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.287 461 G C 1.002 175.901 174.900 -0.002 0.000 1.036 461 G CA 0.428 45.524 45.100 -0.007 0.000 0.887 461 G HN 0.659 nan 8.290 nan 0.000 0.505 462 G N -1.701 107.094 108.800 -0.009 0.000 2.168 462 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.263 462 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.263 462 G C 1.284 176.186 174.900 0.002 0.000 0.977 462 G CA 1.055 46.156 45.100 0.002 0.000 0.659 462 G HN 1.623 nan 8.290 nan 0.000 0.533 463 L N -0.109 121.111 121.223 -0.005 0.000 2.051 463 L HA 0.061 4.395 4.340 -0.010 0.000 0.214 463 L C 2.039 178.915 176.870 0.009 0.000 1.076 463 L CA 2.348 57.191 54.840 0.004 0.000 0.758 463 L CB -0.182 41.877 42.059 0.000 0.000 0.890 463 L HN 0.442 nan 8.230 nan 0.000 0.433 464 L N -0.121 121.101 121.223 -0.002 0.000 3.034 464 L HA 0.245 4.579 4.340 -0.010 0.000 0.245 464 L C 0.271 177.151 176.870 0.016 0.000 1.295 464 L CA -0.025 54.820 54.840 0.008 0.000 1.068 464 L CB -0.701 41.358 42.059 0.000 0.000 1.426 464 L HN 0.373 nan 8.230 nan 0.000 0.531 465 N N -1.170 117.542 118.700 0.021 0.000 2.782 465 N HA -0.169 4.565 4.740 -0.010 0.000 0.251 465 N C 0.676 176.210 175.510 0.040 0.000 1.101 465 N CA 0.678 53.748 53.050 0.034 0.000 0.764 465 N CB -1.108 37.406 38.487 0.046 0.000 1.122 465 N HN 0.599 nan 8.380 nan 0.000 0.561 466 G N -0.826 107.982 108.800 0.012 0.000 2.572 466 G HA2 0.525 4.479 3.960 -0.010 0.000 0.261 466 G HA3 0.525 4.479 3.960 -0.010 0.000 0.261 466 G C 0.094 175.025 174.900 0.052 0.000 1.197 466 G CA 0.053 45.156 45.100 0.005 0.000 0.870 466 G HN 0.173 nan 8.290 nan 0.000 0.548 467 N N -1.988 116.786 118.700 0.123 0.000 3.278 467 N HA 0.497 5.232 4.740 -0.010 0.000 0.307 467 N C -0.161 175.527 175.510 0.296 0.000 1.551 467 N CA -0.313 52.830 53.050 0.154 0.000 0.794 467 N CB 1.833 40.389 38.487 0.116 0.000 1.770 467 N HN 0.626 nan 8.380 nan 0.000 0.612 468 S N -0.178 115.624 115.700 0.170 0.000 2.672 468 S HA 0.803 5.267 4.470 -0.010 0.000 0.276 468 S C 0.209 174.710 174.600 -0.165 0.000 1.207 468 S CA -0.549 57.720 58.200 0.116 0.000 1.002 468 S CB 0.506 63.737 63.200 0.051 0.000 0.998 468 S HN 0.473 nan 8.310 nan 0.000 0.542 469 I N -1.757 118.571 120.570 -0.404 0.000 3.174 469 I HA 0.783 4.948 4.170 -0.010 0.000 0.313 469 I C -1.043 174.874 176.117 -0.334 0.000 1.155 469 I CA -1.042 59.906 61.300 -0.587 0.000 0.977 469 I CB 2.198 39.474 38.000 -1.207 0.000 1.248 469 I HN 0.532 nan 8.210 nan 0.000 0.453 470 S N 1.877 117.412 115.700 -0.275 0.000 2.605 470 S HA 0.615 5.079 4.470 -0.010 0.000 0.308 470 S C -0.615 173.908 174.600 -0.128 0.000 1.113 470 S CA -0.596 57.514 58.200 -0.149 0.000 1.049 470 S CB 1.703 64.835 63.200 -0.113 0.000 1.001 470 S HN 0.450 nan 8.310 nan 0.000 0.480 471 V N 2.820 122.703 119.914 -0.051 0.000 2.427 471 V HA 0.716 4.830 4.120 -0.010 0.000 0.286 471 V C 0.630 176.708 176.094 -0.027 0.000 1.034 471 V CA -0.655 61.619 62.300 -0.045 0.000 0.893 471 V CB 1.211 33.031 31.823 -0.004 0.000 0.982 471 V HN 0.992 nan 8.190 nan 0.000 0.452 472 A N 3.294 126.093 122.820 -0.035 0.000 2.272 472 A HA 0.462 4.777 4.320 -0.010 0.000 0.275 472 A C 1.579 179.166 177.584 0.005 0.000 1.096 472 A CA 0.300 52.328 52.037 -0.016 0.000 0.822 472 A CB 0.559 19.551 19.000 -0.013 0.000 1.088 472 A HN 0.800 nan 8.150 nan 0.000 0.495 473 S N -0.349 115.356 115.700 0.008 0.000 2.419 473 S HA -0.156 4.308 4.470 -0.010 0.000 0.235 473 S C 1.081 175.702 174.600 0.035 0.000 1.019 473 S CA 1.839 60.047 58.200 0.013 0.000 0.982 473 S CB -0.483 62.722 63.200 0.009 0.000 0.789 473 S HN 0.823 nan 8.310 nan 0.000 0.490 474 D N -0.756 119.681 120.400 0.062 0.000 2.395 474 D HA 0.261 4.895 4.640 -0.010 0.000 0.226 474 D C 1.079 177.486 176.300 0.178 0.000 1.146 474 D CA 0.587 54.652 54.000 0.109 0.000 0.830 474 D CB -0.729 40.152 40.800 0.135 0.000 0.958 474 D HN 0.332 nan 8.370 nan 0.000 0.501 475 G N 0.529 109.400 108.800 0.117 0.000 2.166 475 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.260 475 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.260 475 G C 0.369 175.347 174.900 0.131 0.000 0.986 475 G CA 0.616 45.793 45.100 0.129 0.000 0.683 475 G HN 0.865 nan 8.290 nan 0.000 0.527 476 S N -0.926 114.794 115.700 0.032 0.000 2.565 476 S HA 0.702 5.166 4.470 -0.010 0.000 0.274 476 S C 0.085 174.549 174.600 -0.227 0.000 1.309 476 S CA -0.270 57.740 58.200 -0.317 0.000 1.043 476 S CB 2.500 65.507 63.200 -0.322 0.000 0.939 476 S HN 0.972 nan 8.310 nan 0.000 0.504 477 V N 3.157 122.907 119.914 -0.275 0.000 2.435 477 V HA 0.341 4.455 4.120 -0.010 0.000 0.290 477 V C 0.640 176.671 176.094 -0.106 0.000 1.030 477 V CA -0.789 61.407 62.300 -0.173 0.000 0.881 477 V CB 1.475 33.202 31.823 -0.160 0.000 0.983 477 V HN 1.042 nan 8.190 nan 0.000 0.445 478 T N 7.635 122.140 114.554 -0.081 0.000 2.902 478 T HA 0.133 4.477 4.350 -0.010 0.000 0.301 478 T C -2.242 172.507 174.700 0.081 0.000 1.012 478 T CA -0.315 61.769 62.100 -0.026 0.000 1.151 478 T CB 0.372 69.217 68.868 -0.039 0.000 0.946 478 T HN 0.525 nan 8.240 nan 0.000 0.542 479 P HA 0.144 nan 4.420 nan 0.000 0.263 479 P C -0.692 176.682 177.300 0.125 0.000 1.175 479 P CA 0.102 63.218 63.100 0.026 0.000 0.761 479 P CB 0.026 31.712 31.700 -0.024 0.000 0.794 480 F N -1.222 118.663 119.950 -0.108 0.000 2.662 480 F HA 0.631 5.152 4.527 -0.010 0.000 0.312 480 F C -0.831 174.929 175.800 -0.067 0.000 1.113 480 F CA -1.139 56.815 58.000 -0.078 0.000 0.951 480 F CB 0.653 39.605 39.000 -0.078 0.000 1.344 480 F HN -0.028 nan 8.300 nan 0.000 0.462 481 T N 2.915 117.506 114.554 0.061 0.000 2.767 481 T HA 0.449 4.794 4.350 -0.010 0.000 0.288 481 T C -0.887 173.867 174.700 0.090 0.000 0.963 481 T CA -0.222 61.865 62.100 -0.022 0.000 1.019 481 T CB 0.993 69.871 68.868 0.016 0.000 0.923 481 T HN 0.612 nan 8.240 nan 0.000 0.468 482 L N 5.611 126.828 121.223 -0.010 0.000 2.352 482 L HA 0.331 4.665 4.340 -0.010 0.000 0.272 482 L C 0.773 177.714 176.870 0.118 0.000 1.109 482 L CA -0.259 54.644 54.840 0.105 0.000 0.952 482 L CB -0.588 41.490 42.059 0.033 0.000 1.314 482 L HN 0.767 nan 8.230 nan 0.000 0.427 483 S N 2.802 118.570 115.700 0.113 0.000 2.563 483 S HA 0.433 4.897 4.470 -0.010 0.000 0.269 483 S C 0.684 175.345 174.600 0.102 0.000 1.364 483 S CA -0.336 57.915 58.200 0.084 0.000 1.010 483 S CB 0.378 63.622 63.200 0.073 0.000 0.877 483 S HN 0.893 nan 8.310 nan 0.000 0.549 484 A N 1.026 123.894 122.820 0.080 0.000 2.540 484 A HA 0.499 4.813 4.320 -0.010 0.000 0.239 484 A C 1.621 179.266 177.584 0.101 0.000 1.061 484 A CA 0.035 52.130 52.037 0.096 0.000 0.758 484 A CB -1.459 17.580 19.000 0.066 0.000 0.991 484 A HN 2.467 nan 8.150 nan 0.000 0.502 485 G N 1.089 109.964 108.800 0.124 0.000 2.180 485 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.263 485 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.263 485 G C 0.223 175.187 174.900 0.106 0.000 0.989 485 G CA 0.817 45.990 45.100 0.122 0.000 0.692 485 G HN 1.239 nan 8.290 nan 0.000 0.526 486 E N -0.319 119.947 120.200 0.109 0.000 2.373 486 E HA 0.463 4.807 4.350 -0.010 0.000 0.267 486 E C -0.384 176.260 176.600 0.073 0.000 1.032 486 E CA -0.491 55.962 56.400 0.088 0.000 0.889 486 E CB 0.876 30.639 29.700 0.105 0.000 0.984 486 E HN 0.154 nan 8.360 nan 0.000 0.425 487 V N 3.500 123.426 119.914 0.020 0.000 2.482 487 V HA 0.612 4.726 4.120 -0.010 0.000 0.295 487 V C -0.647 175.358 176.094 -0.149 0.000 1.026 487 V CA -0.446 61.834 62.300 -0.034 0.000 0.856 487 V CB 1.289 33.103 31.823 -0.016 0.000 1.001 487 V HN 0.808 nan 8.190 nan 0.000 0.424 488 A N 4.691 127.326 122.820 -0.308 0.000 2.386 488 A HA 0.958 5.272 4.320 -0.010 0.000 0.311 488 A C -1.214 175.816 177.584 -0.924 0.000 1.068 488 A CA -0.628 51.016 52.037 -0.655 0.000 0.743 488 A CB 2.132 20.618 19.000 -0.857 0.000 1.258 488 A HN 0.701 nan 8.150 nan 0.000 0.429 489 V N 2.799 122.154 119.914 -0.931 0.000 2.482 489 V HA 0.441 4.556 4.120 -0.010 0.000 0.295 489 V C -1.143 174.574 176.094 -0.628 0.000 1.026 489 V CA -0.531 61.355 62.300 -0.691 0.000 0.856 489 V CB 1.079 32.697 31.823 -0.341 0.000 1.001 489 V HN 0.847 nan 8.190 nan 0.000 0.424 490 W N 4.083 125.323 121.300 -0.101 0.000 2.666 490 W HA 0.772 5.426 4.660 -0.010 0.000 0.334 490 W C -0.151 176.310 176.519 -0.096 0.000 1.051 490 W CA -0.638 56.656 57.345 -0.084 0.000 1.224 490 W CB 2.053 31.421 29.460 -0.154 0.000 1.405 490 W HN 0.707 nan 8.180 nan 0.000 0.513 491 Q N 1.090 121.010 119.800 0.200 0.000 2.511 491 Q HA 0.633 4.967 4.340 -0.010 0.000 0.289 491 Q C -2.152 174.015 176.000 0.279 0.000 1.021 491 Q CA -1.129 54.758 55.803 0.139 0.000 0.785 491 Q CB 3.192 31.977 28.738 0.077 0.000 1.472 491 Q HN 0.346 nan 8.270 nan 0.000 0.411 492 Y N 0.587 120.939 120.300 0.088 0.000 2.317 492 Y HA 0.493 5.037 4.550 -0.010 0.000 0.325 492 Y C -2.004 173.954 175.900 0.095 0.000 1.066 492 Y CA -0.905 57.285 58.100 0.149 0.000 1.203 492 Y CB 1.627 40.188 38.460 0.168 0.000 1.127 492 Y HN 0.600 nan 8.280 nan 0.000 0.451 493 V N 5.970 125.615 119.914 -0.450 0.000 2.348 493 V HA 0.254 4.368 4.120 -0.010 0.000 0.270 493 V C 0.530 176.203 176.094 -0.702 0.000 1.037 493 V CA -0.378 61.657 62.300 -0.441 0.000 0.872 493 V CB 1.001 32.712 31.823 -0.187 0.000 1.002 493 V HN 0.861 nan 8.190 nan 0.000 0.464 494 S N 3.868 119.187 115.700 -0.635 0.000 2.563 494 S HA 0.030 4.495 4.470 -0.010 0.000 0.284 494 S C 1.538 176.026 174.600 -0.187 0.000 1.331 494 S CA 0.202 58.157 58.200 -0.408 0.000 1.047 494 S CB 0.904 64.016 63.200 -0.147 0.000 0.859 494 S HN 1.040 nan 8.310 nan 0.000 0.514 495 S N 2.330 117.981 115.700 -0.081 0.000 2.458 495 S HA 0.153 4.617 4.470 -0.010 0.000 0.223 495 S C 0.545 175.135 174.600 -0.018 0.000 1.019 495 S CA 0.273 58.452 58.200 -0.035 0.000 0.937 495 S CB -0.302 62.901 63.200 0.005 0.000 0.788 495 S HN 1.006 nan 8.310 nan 0.000 0.511 496 S N 1.149 116.845 115.700 -0.006 0.000 2.571 496 S HA 0.654 5.118 4.470 -0.010 0.000 0.284 496 S C -1.294 173.303 174.600 -0.004 0.000 1.128 496 S CA -0.947 57.253 58.200 0.001 0.000 0.970 496 S CB 1.453 64.663 63.200 0.016 0.000 1.039 496 S HN 0.289 nan 8.310 nan 0.000 0.485 497 N N 1.225 119.918 118.700 -0.012 0.000 2.312 497 N HA 0.564 5.299 4.740 -0.010 0.000 0.296 497 N C -0.677 174.827 175.510 -0.009 0.000 1.193 497 N CA -0.598 52.437 53.050 -0.025 0.000 0.773 497 N CB 2.454 40.912 38.487 -0.048 0.000 1.435 497 N HN 0.830 nan 8.380 nan 0.000 0.484 498 S N -0.066 115.625 115.700 -0.015 0.000 2.730 498 S HA 0.540 5.004 4.470 -0.010 0.000 0.284 498 S C -2.754 171.874 174.600 0.047 0.000 1.153 498 S CA -1.374 56.839 58.200 0.021 0.000 0.995 498 S CB 0.964 64.172 63.200 0.014 0.000 1.058 498 S HN 0.301 nan 8.310 nan 0.000 0.552 499 P HA 0.200 nan 4.420 nan 0.000 0.257 499 P C -1.161 176.252 177.300 0.189 0.000 1.189 499 P CA 0.475 63.727 63.100 0.253 0.000 0.780 499 P CB -0.212 31.628 31.700 0.234 0.000 0.772 500 L N 5.236 126.605 121.223 0.243 0.000 2.406 500 L HA 0.434 4.768 4.340 -0.010 0.000 0.270 500 L C 0.244 177.355 176.870 0.402 0.000 0.982 500 L CA -0.758 54.158 54.840 0.127 0.000 0.843 500 L CB 1.650 43.521 42.059 -0.313 0.000 1.225 500 L HN 0.218 nan 8.230 nan 0.000 0.412 501 I N 2.602 123.382 120.570 0.349 0.000 2.379 501 I HA 0.155 4.319 4.170 -0.010 0.000 0.290 501 I C 1.201 177.489 176.117 0.285 0.000 1.063 501 I CA 0.273 61.745 61.300 0.287 0.000 1.351 501 I CB 1.492 39.559 38.000 0.112 0.000 1.410 501 I HN 0.757 nan 8.210 nan 0.000 0.505 502 G N 5.263 114.020 108.800 -0.072 0.000 2.673 502 G HA2 0.020 3.975 3.960 -0.010 0.000 0.208 502 G HA3 0.020 3.975 3.960 -0.010 0.000 0.208 502 G C 0.423 175.014 174.900 -0.516 0.000 1.128 502 G CA 0.284 45.032 45.100 -0.586 0.000 0.805 502 G HN 0.608 nan 8.290 nan 0.000 0.526 503 H N -1.116 117.518 119.070 -0.726 0.000 3.037 503 H HA 0.575 5.125 4.556 -0.010 0.000 0.355 503 H C -2.047 172.823 175.328 -0.763 0.000 1.263 503 H CA -0.345 55.340 56.048 -0.606 0.000 1.129 503 H CB 2.497 32.084 29.762 -0.292 0.000 1.861 503 H HN -0.089 nan 8.280 nan 0.000 0.546 504 V N 1.995 121.097 119.914 -1.353 0.000 2.711 504 V HA 0.601 4.715 4.120 -0.010 0.000 0.304 504 V C -0.073 175.669 176.094 -0.587 0.000 1.097 504 V CA -0.322 61.484 62.300 -0.824 0.000 0.906 504 V CB 1.726 33.044 31.823 -0.841 0.000 1.015 504 V HN 0.917 nan 8.190 nan 0.000 0.427 505 G N 4.741 113.418 108.800 -0.205 0.000 2.746 505 G HA2 0.794 4.748 3.960 -0.010 0.000 0.297 505 G HA3 0.794 4.748 3.960 -0.010 0.000 0.297 505 G C -3.434 171.452 174.900 -0.023 0.000 1.426 505 G CA -1.295 43.773 45.100 -0.055 0.000 0.989 505 G HN 0.469 nan 8.290 nan 0.000 0.520 506 P HA 0.256 nan 4.420 nan 0.000 0.282 506 P C 1.041 178.274 177.300 -0.113 0.000 1.287 506 P CA -0.143 62.926 63.100 -0.051 0.000 0.792 506 P CB 0.950 32.626 31.700 -0.040 0.000 1.163 507 T N -4.493 109.947 114.554 -0.190 0.000 3.060 507 T HA 0.265 4.609 4.350 -0.010 0.000 0.249 507 T C 0.658 175.319 174.700 -0.065 0.000 1.079 507 T CA 0.316 62.278 62.100 -0.230 0.000 1.013 507 T CB -0.369 68.087 68.868 -0.688 0.000 0.975 507 T HN 0.252 nan 8.240 nan 0.000 0.518 508 M N 3.017 122.584 119.600 -0.055 0.000 2.053 508 M HA 0.412 4.887 4.480 -0.010 0.000 0.297 508 M C -1.181 175.110 176.300 -0.015 0.000 0.921 508 M CA -0.276 55.013 55.300 -0.018 0.000 0.918 508 M CB 1.468 34.041 32.600 -0.046 0.000 1.499 508 M HN 0.295 nan 8.290 nan 0.000 0.422 509 T N 1.437 116.000 114.554 0.015 0.000 2.693 509 T HA 0.720 5.064 4.350 -0.010 0.000 0.278 509 T C -0.988 173.712 174.700 0.000 0.000 0.994 509 T CA -1.098 61.005 62.100 0.005 0.000 1.033 509 T CB 2.127 71.008 68.868 0.022 0.000 1.342 509 T HN 0.548 nan 8.240 nan 0.000 0.538 510 K N -0.412 119.974 120.400 -0.023 0.000 2.508 510 K HA 0.699 5.013 4.320 -0.010 0.000 0.260 510 K C -0.884 175.670 176.600 -0.076 0.000 0.949 510 K CA -1.079 55.185 56.287 -0.037 0.000 0.834 510 K CB 2.498 34.981 32.500 -0.030 0.000 1.365 510 K HN 0.845 nan 8.250 nan 0.000 0.437 511 A N 0.609 123.370 122.820 -0.097 0.000 2.546 511 A HA 0.397 4.712 4.320 -0.010 0.000 0.243 511 A C 1.180 178.699 177.584 -0.109 0.000 1.063 511 A CA 1.537 53.489 52.037 -0.141 0.000 0.757 511 A CB -0.832 18.090 19.000 -0.131 0.000 0.991 511 A HN 0.992 nan 8.150 nan 0.000 0.503 512 G N 1.245 109.968 108.800 -0.127 0.000 2.254 512 G HA2 -0.210 3.745 3.960 -0.010 0.000 0.225 512 G HA3 -0.210 3.745 3.960 -0.010 0.000 0.225 512 G C 0.426 175.283 174.900 -0.072 0.000 1.003 512 G CA 0.420 45.466 45.100 -0.089 0.000 0.622 512 G HN 0.905 nan 8.290 nan 0.000 0.507 513 Q N 0.280 120.038 119.800 -0.070 0.000 2.526 513 Q HA 0.552 4.887 4.340 -0.010 0.000 0.207 513 Q C -0.335 175.643 176.000 -0.037 0.000 1.078 513 Q CA 0.635 56.410 55.803 -0.047 0.000 1.041 513 Q CB 0.522 29.238 28.738 -0.037 0.000 1.228 513 Q HN 0.208 nan 8.270 nan 0.000 0.603 514 T N 1.339 115.881 114.554 -0.019 0.000 2.812 514 T HA 0.545 4.889 4.350 -0.010 0.000 0.282 514 T C -0.469 174.236 174.700 0.009 0.000 0.990 514 T CA -0.572 61.527 62.100 -0.002 0.000 0.960 514 T CB 0.449 69.310 68.868 -0.011 0.000 0.948 514 T HN 0.428 nan 8.240 nan 0.000 0.438 515 I N 0.203 120.793 120.570 0.033 0.000 2.562 515 I HA 0.750 4.914 4.170 -0.010 0.000 0.301 515 I C -0.482 175.620 176.117 -0.025 0.000 1.003 515 I CA -0.825 60.483 61.300 0.013 0.000 1.127 515 I CB 2.170 40.194 38.000 0.041 0.000 1.304 515 I HN 0.356 nan 8.210 nan 0.000 0.446 516 T N 6.109 120.635 114.554 -0.046 0.000 2.758 516 T HA 0.579 4.923 4.350 -0.010 0.000 0.285 516 T C -0.164 174.470 174.700 -0.110 0.000 0.981 516 T CA -0.173 61.888 62.100 -0.064 0.000 0.965 516 T CB 0.967 69.815 68.868 -0.032 0.000 0.927 516 T HN 0.385 nan 8.240 nan 0.000 0.448 517 I N 3.636 124.110 120.570 -0.159 0.000 2.312 517 I HA 0.292 4.456 4.170 -0.010 0.000 0.290 517 I C -0.151 175.924 176.117 -0.070 0.000 1.008 517 I CA -0.525 60.647 61.300 -0.213 0.000 1.226 517 I CB 0.898 38.683 38.000 -0.359 0.000 1.371 517 I HN 0.482 nan 8.210 nan 0.000 0.468 518 D N 5.366 125.721 120.400 -0.074 0.000 2.256 518 D HA 0.711 5.345 4.640 -0.010 0.000 0.246 518 D C 0.199 176.421 176.300 -0.130 0.000 1.042 518 D CA -0.008 53.961 54.000 -0.052 0.000 0.841 518 D CB 2.432 43.174 40.800 -0.096 0.000 1.223 518 D HN 0.748 nan 8.370 nan 0.000 0.470 519 G N 1.162 109.873 108.800 -0.149 0.000 2.474 519 G HA2 0.352 4.306 3.960 -0.010 0.000 0.234 519 G HA3 0.352 4.306 3.960 -0.010 0.000 0.234 519 G C -1.269 173.333 174.900 -0.496 0.000 1.204 519 G CA -0.569 44.399 45.100 -0.221 0.000 0.939 519 G HN 0.264 nan 8.290 nan 0.000 0.491 520 R N -0.766 119.406 120.500 -0.547 0.000 2.651 520 R HA 0.594 4.928 4.340 -0.010 0.000 0.278 520 R C 0.247 176.272 176.300 -0.458 0.000 1.010 520 R CA -0.083 55.752 56.100 -0.441 0.000 0.896 520 R CB 1.360 31.645 30.300 -0.025 0.000 1.211 520 R HN 2.157 nan 8.270 nan 0.000 0.456 521 G N 2.075 110.685 108.800 -0.317 0.000 2.298 521 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.287 521 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.287 521 G C 0.055 175.040 174.900 0.141 0.000 1.075 521 G CA 0.071 45.129 45.100 -0.070 0.000 0.960 521 G HN 0.455 nan 8.290 nan 0.000 0.502 522 F N 0.514 120.524 119.950 0.099 0.000 2.569 522 F HA 0.433 4.954 4.527 -0.010 0.000 0.295 522 F C 1.906 177.989 175.800 0.472 0.000 1.115 522 F CA 0.587 58.709 58.000 0.204 0.000 1.450 522 F CB -0.428 38.518 39.000 -0.091 0.000 1.107 522 F HN 1.238 nan 8.300 nan 0.000 0.563 523 G N -0.055 109.033 108.800 0.481 0.000 2.707 523 G HA2 -0.147 3.808 3.960 -0.010 0.000 0.686 523 G HA3 -0.147 3.808 3.960 -0.010 0.000 0.686 523 G C 0.586 175.736 174.900 0.417 0.000 1.315 523 G CA -0.203 45.111 45.100 0.357 0.000 0.832 523 G HN 0.222 nan 8.290 nan 0.000 0.573 524 T N -2.506 112.172 114.554 0.205 0.000 3.051 524 T HA 0.351 4.695 4.350 -0.010 0.000 0.255 524 T C 1.450 176.191 174.700 0.067 0.000 1.085 524 T CA 1.685 63.891 62.100 0.176 0.000 1.109 524 T CB -0.010 68.917 68.868 0.098 0.000 0.921 524 T HN 1.870 nan 8.240 nan 0.000 0.488 525 T N 0.732 115.233 114.554 -0.089 0.000 2.799 525 T HA 0.522 4.866 4.350 -0.010 0.000 0.286 525 T C 0.148 174.423 174.700 -0.709 0.000 0.973 525 T CA -0.651 61.296 62.100 -0.256 0.000 1.035 525 T CB 1.419 70.181 68.868 -0.176 0.000 0.932 525 T HN 0.124 nan 8.240 nan 0.000 0.469 526 S N 2.393 117.657 115.700 -0.726 0.000 2.571 526 S HA 0.380 4.844 4.470 -0.010 0.000 0.298 526 S C 1.061 174.924 174.600 -1.228 0.000 1.280 526 S CA 0.393 57.928 58.200 -1.108 0.000 1.052 526 S CB -0.463 62.510 63.200 -0.378 0.000 0.799 526 S HN 1.080 nan 8.310 nan 0.000 0.501 527 G N 2.391 110.032 108.800 -1.932 0.000 3.069 527 G HA2 0.494 4.449 3.960 -0.010 0.000 0.205 527 G HA3 0.494 4.449 3.960 -0.010 0.000 0.205 527 G C -0.672 174.072 174.900 -0.260 0.000 1.771 527 G CA -0.132 44.399 45.100 -0.948 0.000 0.739 527 G HN 0.710 nan 8.290 nan 0.000 0.784 528 Q N -0.520 119.372 119.800 0.153 0.000 2.364 528 Q HA 0.478 4.813 4.340 -0.010 0.000 0.257 528 Q C -2.013 174.117 176.000 0.217 0.000 0.956 528 Q CA -0.430 55.487 55.803 0.191 0.000 0.924 528 Q CB 2.702 31.484 28.738 0.074 0.000 1.413 528 Q HN 0.313 nan 8.270 nan 0.000 0.418 529 V N 4.879 124.897 119.914 0.173 0.000 2.435 529 V HA 0.566 4.680 4.120 -0.010 0.000 0.290 529 V C -0.566 175.585 176.094 0.094 0.000 1.030 529 V CA -0.540 61.790 62.300 0.051 0.000 0.881 529 V CB 1.425 33.245 31.823 -0.006 0.000 0.983 529 V HN 0.637 nan 8.190 nan 0.000 0.445 530 L N 4.833 126.060 121.223 0.005 0.000 2.381 530 L HA 0.554 4.888 4.340 -0.010 0.000 0.274 530 L C -0.976 175.911 176.870 0.028 0.000 0.988 530 L CA -0.291 54.611 54.840 0.103 0.000 0.824 530 L CB 1.761 43.870 42.059 0.083 0.000 1.263 530 L HN 0.444 nan 8.230 nan 0.000 0.410 531 F N 3.003 122.954 119.950 0.002 0.000 2.499 531 F HA 0.509 5.031 4.527 -0.010 0.000 0.353 531 F C 1.283 177.178 175.800 0.159 0.000 1.196 531 F CA 0.171 58.178 58.000 0.012 0.000 1.244 531 F CB 0.120 38.998 39.000 -0.204 0.000 1.577 531 F HN 0.779 nan 8.300 nan 0.000 0.614 532 G N 1.480 110.461 108.800 0.301 0.000 4.933 532 G HA2 -0.341 3.614 3.960 -0.010 0.000 0.285 532 G HA3 -0.341 3.614 3.960 -0.010 0.000 0.285 532 G C 1.037 176.040 174.900 0.172 0.000 1.596 532 G CA 0.351 45.614 45.100 0.273 0.000 1.081 532 G HN 0.647 nan 8.290 nan 0.000 0.710 533 S N -0.873 114.934 115.700 0.179 0.000 2.744 533 S HA 0.408 4.873 4.470 -0.010 0.000 0.265 533 S C 0.319 174.987 174.600 0.113 0.000 1.065 533 S CA 1.074 59.346 58.200 0.120 0.000 1.191 533 S CB 1.022 64.278 63.200 0.095 0.000 1.150 533 S HN 0.927 nan 8.310 nan 0.000 0.646 534 T N 3.489 118.125 114.554 0.138 0.000 2.743 534 T HA 0.703 5.047 4.350 -0.010 0.000 0.293 534 T C 0.234 175.014 174.700 0.134 0.000 0.945 534 T CA -0.168 61.989 62.100 0.095 0.000 1.030 534 T CB 1.188 70.080 68.868 0.039 0.000 0.912 534 T HN 0.483 nan 8.240 nan 0.000 0.483 535 A N 3.187 126.065 122.820 0.097 0.000 2.371 535 A HA 0.718 5.032 4.320 -0.010 0.000 0.257 535 A C 0.861 178.501 177.584 0.093 0.000 1.089 535 A CA -0.423 51.689 52.037 0.125 0.000 0.794 535 A CB 0.242 19.291 19.000 0.083 0.000 1.029 535 A HN 0.922 nan 8.150 nan 0.000 0.488 536 G N -0.304 108.599 108.800 0.172 0.000 2.552 536 G HA2 0.535 4.489 3.960 -0.010 0.000 0.318 536 G HA3 0.535 4.489 3.960 -0.010 0.000 0.318 536 G C -0.410 174.532 174.900 0.070 0.000 1.240 536 G CA -0.359 44.788 45.100 0.077 0.000 1.002 536 G HN 0.673 nan 8.290 nan 0.000 0.493 537 T N 1.841 116.410 114.554 0.025 0.000 2.743 537 T HA 0.298 4.642 4.350 -0.010 0.000 0.293 537 T C 0.517 175.256 174.700 0.066 0.000 0.945 537 T CA -0.225 61.894 62.100 0.032 0.000 1.030 537 T CB 0.649 69.515 68.868 -0.003 0.000 0.912 537 T HN 0.188 nan 8.240 nan 0.000 0.483 538 I N 4.491 125.116 120.570 0.092 0.000 2.517 538 I HA 0.048 4.212 4.170 -0.010 0.000 0.285 538 I C 1.280 177.450 176.117 0.089 0.000 1.106 538 I CA 0.211 61.588 61.300 0.128 0.000 1.402 538 I CB 0.696 38.817 38.000 0.202 0.000 1.399 538 I HN 0.453 nan 8.210 nan 0.000 0.535 539 V N 4.460 124.419 119.914 0.075 0.000 3.125 539 V HA 0.042 4.156 4.120 -0.010 0.000 0.249 539 V C 0.752 176.883 176.094 0.061 0.000 1.113 539 V CA 0.883 63.213 62.300 0.049 0.000 1.106 539 V CB 0.351 32.189 31.823 0.025 0.000 0.768 539 V HN 0.926 nan 8.190 nan 0.000 0.468 540 S N -0.889 114.864 115.700 0.087 0.000 2.560 540 S HA 0.419 4.883 4.470 -0.010 0.000 0.283 540 S C -2.223 172.478 174.600 0.169 0.000 1.141 540 S CA -0.671 57.593 58.200 0.107 0.000 0.902 540 S CB 1.720 64.952 63.200 0.053 0.000 1.104 540 S HN 0.265 nan 8.310 nan 0.000 0.454 541 W N 4.268 125.579 121.300 0.019 0.000 2.781 541 W HA 0.615 5.269 4.660 -0.010 0.000 0.333 541 W C -1.709 174.843 176.519 0.055 0.000 1.047 541 W CA -0.353 57.014 57.345 0.037 0.000 1.236 541 W CB 1.835 31.309 29.460 0.025 0.000 1.394 541 W HN 0.908 nan 8.180 nan 0.000 0.466 542 D N 1.913 122.396 120.400 0.138 0.000 2.592 542 D HA 0.041 4.675 4.640 -0.010 0.000 0.263 542 D C 0.076 176.472 176.300 0.160 0.000 1.132 542 D CA -0.277 53.834 54.000 0.185 0.000 0.996 542 D CB 2.502 43.343 40.800 0.069 0.000 1.442 542 D HN 0.398 nan 8.370 nan 0.000 0.486 543 D N -0.947 119.535 120.400 0.137 0.000 2.178 543 D HA -0.126 4.508 4.640 -0.010 0.000 0.202 543 D C 1.592 177.756 176.300 -0.226 0.000 0.974 543 D CA 1.722 55.762 54.000 0.065 0.000 0.841 543 D CB 0.425 41.246 40.800 0.036 0.000 0.953 543 D HN 0.361 nan 8.370 nan 0.000 0.478 544 T N -3.629 110.808 114.554 -0.196 0.000 3.010 544 T HA 0.218 4.562 4.350 -0.010 0.000 0.257 544 T C 0.460 175.071 174.700 -0.148 0.000 1.020 544 T CA -0.543 61.360 62.100 -0.327 0.000 0.938 544 T CB 0.523 69.283 68.868 -0.181 0.000 1.049 544 T HN 0.036 nan 8.240 nan 0.000 0.522 545 E N 0.261 120.466 120.200 0.007 0.000 2.343 545 E HA 0.587 4.931 4.350 -0.010 0.000 0.278 545 E C -2.113 174.436 176.600 -0.085 0.000 0.910 545 E CA -0.834 55.581 56.400 0.026 0.000 0.757 545 E CB 2.788 32.471 29.700 -0.029 0.000 1.218 545 E HN 0.068 nan 8.360 nan 0.000 0.435 546 V N 3.762 123.564 119.914 -0.186 0.000 2.612 546 V HA 0.345 4.459 4.120 -0.010 0.000 0.301 546 V C -0.863 175.111 176.094 -0.200 0.000 1.059 546 V CA -0.838 61.248 62.300 -0.358 0.000 0.886 546 V CB 1.891 33.232 31.823 -0.803 0.000 1.007 546 V HN 0.581 nan 8.190 nan 0.000 0.426 547 K N 3.104 123.444 120.400 -0.101 0.000 2.240 547 K HA 0.760 5.074 4.320 -0.010 0.000 0.271 547 K C -0.988 175.609 176.600 -0.004 0.000 1.018 547 K CA -0.365 55.895 56.287 -0.045 0.000 0.874 547 K CB 2.101 34.589 32.500 -0.019 0.000 1.098 547 K HN 0.448 nan 8.250 nan 0.000 0.458 548 V N 3.018 122.942 119.914 0.017 0.000 2.876 548 V HA 0.378 4.493 4.120 -0.010 0.000 0.312 548 V C -1.322 174.823 176.094 0.086 0.000 1.085 548 V CA -0.908 61.439 62.300 0.078 0.000 0.945 548 V CB 1.949 33.856 31.823 0.140 0.000 1.017 548 V HN 0.650 nan 8.190 nan 0.000 0.428 549 K N 3.857 124.282 120.400 0.042 0.000 2.258 549 K HA 0.517 4.831 4.320 -0.010 0.000 0.284 549 K C -0.716 175.793 176.600 -0.153 0.000 1.051 549 K CA -0.482 55.786 56.287 -0.032 0.000 0.923 549 K CB 1.611 34.084 32.500 -0.045 0.000 1.046 549 K HN 0.639 nan 8.250 nan 0.000 0.474 550 V N 6.819 126.594 119.914 -0.233 0.000 2.599 550 V HA 0.007 4.121 4.120 -0.010 0.000 0.300 550 V C -1.816 173.956 176.094 -0.537 0.000 1.034 550 V CA -1.049 60.903 62.300 -0.579 0.000 1.115 550 V CB 0.176 31.779 31.823 -0.367 0.000 0.934 550 V HN 0.737 nan 8.190 nan 0.000 0.485 551 P HA 0.199 nan 4.420 nan 0.000 0.276 551 P C -0.120 176.970 177.300 -0.349 0.000 1.252 551 P CA -0.493 62.332 63.100 -0.458 0.000 0.802 551 P CB 0.575 32.008 31.700 -0.446 0.000 1.035 552 S N -0.029 115.543 115.700 -0.213 0.000 3.811 552 S HA 0.180 4.645 4.470 -0.010 0.000 0.205 552 S C 0.678 175.206 174.600 -0.120 0.000 1.445 552 S CA -0.541 57.572 58.200 -0.145 0.000 1.097 552 S CB -1.475 61.671 63.200 -0.090 0.000 1.350 552 S HN 0.276 nan 8.310 nan 0.000 0.471 553 V N -0.633 119.172 119.914 -0.181 0.000 3.170 553 V HA 0.454 4.568 4.120 -0.010 0.000 0.309 553 V C 0.752 176.851 176.094 0.008 0.000 1.071 553 V CA -0.867 61.367 62.300 -0.110 0.000 1.063 553 V CB 0.187 31.835 31.823 -0.290 0.000 1.123 553 V HN 0.226 nan 8.190 nan 0.000 0.464 554 T N 4.182 118.822 114.554 0.144 0.000 2.831 554 T HA 0.186 4.530 4.350 -0.010 0.000 0.291 554 T C -2.285 172.563 174.700 0.247 0.000 0.981 554 T CA 0.071 62.274 62.100 0.171 0.000 1.174 554 T CB 0.076 69.047 68.868 0.172 0.000 0.929 554 T HN 0.786 nan 8.240 nan 0.000 0.532 555 P HA 0.343 nan 4.420 nan 0.000 0.262 555 P C 0.312 177.733 177.300 0.201 0.000 1.182 555 P CA 0.339 63.538 63.100 0.166 0.000 0.761 555 P CB 0.375 32.131 31.700 0.093 0.000 0.795 556 G N 1.865 110.824 108.800 0.265 0.000 2.327 556 G HA2 0.136 4.090 3.960 -0.010 0.000 0.291 556 G HA3 0.136 4.090 3.960 -0.010 0.000 0.291 556 G C -1.613 173.409 174.900 0.203 0.000 1.290 556 G CA -0.877 44.317 45.100 0.157 0.000 0.857 556 G HN 0.330 nan 8.290 nan 0.000 0.520 557 K N -0.027 120.392 120.400 0.032 0.000 2.276 557 K HA 0.513 4.827 4.320 -0.010 0.000 0.283 557 K C -1.299 175.244 176.600 -0.095 0.000 1.044 557 K CA 0.066 56.388 56.287 0.057 0.000 0.944 557 K CB 1.076 33.587 32.500 0.019 0.000 1.012 557 K HN 0.424 nan 8.250 nan 0.000 0.472 558 Y N 0.666 121.029 120.300 0.105 0.000 2.570 558 Y HA 0.256 4.801 4.550 -0.010 0.000 0.345 558 Y C -0.130 175.817 175.900 0.078 0.000 1.014 558 Y CA -1.119 57.046 58.100 0.108 0.000 1.063 558 Y CB 1.851 40.420 38.460 0.182 0.000 1.272 558 Y HN 0.504 nan 8.280 nan 0.000 0.477 559 N N 2.061 120.883 118.700 0.204 0.000 2.424 559 N HA 0.383 5.117 4.740 -0.010 0.000 0.271 559 N C -1.146 174.402 175.510 0.064 0.000 0.985 559 N CA -0.447 52.667 53.050 0.107 0.000 0.921 559 N CB 1.063 39.583 38.487 0.054 0.000 1.149 559 N HN 0.365 nan 8.380 nan 0.000 0.492 560 I N 1.045 121.622 120.570 0.010 0.000 2.428 560 I HA 0.347 4.511 4.170 -0.010 0.000 0.289 560 I C 0.755 176.828 176.117 -0.073 0.000 1.019 560 I CA -0.444 60.775 61.300 -0.136 0.000 1.351 560 I CB 0.515 38.372 38.000 -0.239 0.000 1.412 560 I HN 0.496 nan 8.210 nan 0.000 0.513 561 S N 6.724 122.353 115.700 -0.118 0.000 2.546 561 S HA 0.767 5.232 4.470 -0.010 0.000 0.274 561 S C -1.079 173.458 174.600 -0.105 0.000 1.121 561 S CA -0.817 57.341 58.200 -0.069 0.000 0.887 561 S CB 2.451 65.643 63.200 -0.014 0.000 1.094 561 S HN 0.559 nan 8.310 nan 0.000 0.474 562 L N 1.368 122.533 121.223 -0.096 0.000 2.333 562 L HA 0.753 5.087 4.340 -0.010 0.000 0.269 562 L C -0.845 176.039 176.870 0.023 0.000 1.010 562 L CA -0.587 54.190 54.840 -0.105 0.000 0.818 562 L CB 1.798 43.655 42.059 -0.337 0.000 1.306 562 L HN 0.915 nan 8.230 nan 0.000 0.430 563 K N 2.369 122.842 120.400 0.121 0.000 2.690 563 K HA 0.262 4.576 4.320 -0.010 0.000 0.243 563 K C -0.757 175.949 176.600 0.176 0.000 0.982 563 K CA -0.481 55.881 56.287 0.125 0.000 0.955 563 K CB 1.233 33.777 32.500 0.072 0.000 1.185 563 K HN 0.807 nan 8.250 nan 0.000 0.467 564 T N -0.359 114.311 114.554 0.193 0.000 2.856 564 T HA -0.079 4.266 4.350 -0.010 0.000 0.329 564 T C 1.524 176.212 174.700 -0.019 0.000 1.094 564 T CA 0.355 62.552 62.100 0.161 0.000 1.112 564 T CB 1.033 70.011 68.868 0.183 0.000 1.009 564 T HN 0.544 nan 8.240 nan 0.000 0.550 565 S N 0.312 115.929 115.700 -0.139 0.000 2.442 565 S HA -0.146 4.318 4.470 -0.010 0.000 0.236 565 S C 1.999 176.556 174.600 -0.071 0.000 1.007 565 S CA 0.916 59.020 58.200 -0.160 0.000 0.965 565 S CB -1.015 62.053 63.200 -0.221 0.000 0.773 565 S HN 1.059 nan 8.310 nan 0.000 0.504 566 S N 0.075 115.759 115.700 -0.027 0.000 2.603 566 S HA 0.434 4.899 4.470 -0.010 0.000 0.220 566 S C 1.610 176.213 174.600 0.004 0.000 0.967 566 S CA 0.585 58.781 58.200 -0.006 0.000 0.920 566 S CB -0.583 62.624 63.200 0.012 0.000 0.773 566 S HN 1.502 nan 8.310 nan 0.000 0.529 567 G N 0.590 109.395 108.800 0.007 0.000 2.194 567 G HA2 -0.122 3.832 3.960 -0.010 0.000 0.236 567 G HA3 -0.122 3.832 3.960 -0.010 0.000 0.236 567 G C 0.277 175.196 174.900 0.032 0.000 0.987 567 G CA -0.148 44.961 45.100 0.015 0.000 0.635 567 G HN 1.379 nan 8.290 nan 0.000 0.520 568 A N 0.868 123.716 122.820 0.046 0.000 2.492 568 A HA 0.579 4.893 4.320 -0.010 0.000 0.254 568 A C 0.697 178.322 177.584 0.067 0.000 1.091 568 A CA 1.379 53.449 52.037 0.056 0.000 0.768 568 A CB 0.177 19.218 19.000 0.068 0.000 1.028 568 A HN 0.753 nan 8.150 nan 0.000 0.498 569 T N 2.881 117.467 114.554 0.052 0.000 2.767 569 T HA 0.454 4.798 4.350 -0.010 0.000 0.288 569 T C 0.999 175.730 174.700 0.051 0.000 0.963 569 T CA 0.137 62.266 62.100 0.049 0.000 1.019 569 T CB 0.942 69.831 68.868 0.036 0.000 0.923 569 T HN 0.975 nan 8.240 nan 0.000 0.468 570 S N 3.614 119.346 115.700 0.053 0.000 2.625 570 S HA 0.318 4.782 4.470 -0.010 0.000 0.262 570 S C 0.365 174.990 174.600 0.042 0.000 1.223 570 S CA -0.926 57.309 58.200 0.058 0.000 0.993 570 S CB 0.210 63.448 63.200 0.064 0.000 1.051 570 S HN 0.776 nan 8.310 nan 0.000 0.562 571 N N 0.081 118.813 118.700 0.053 0.000 2.463 571 N HA 0.276 5.010 4.740 -0.010 0.000 0.270 571 N C -0.371 175.179 175.510 0.067 0.000 1.205 571 N CA -0.319 52.764 53.050 0.055 0.000 0.974 571 N CB 0.265 38.790 38.487 0.063 0.000 1.197 571 N HN 0.844 nan 8.380 nan 0.000 0.504 572 T N -2.188 112.403 114.554 0.061 0.000 2.875 572 T HA 0.288 4.632 4.350 -0.010 0.000 0.284 572 T C -0.883 173.883 174.700 0.110 0.000 0.995 572 T CA -0.636 61.504 62.100 0.066 0.000 1.060 572 T CB 0.275 69.164 68.868 0.035 0.000 0.967 572 T HN 0.462 nan 8.240 nan 0.000 0.476 573 Y N 4.174 124.467 120.300 -0.012 0.000 2.417 573 Y HA 0.359 4.903 4.550 -0.010 0.000 0.336 573 Y C 0.352 176.269 175.900 0.029 0.000 0.961 573 Y CA -0.919 57.188 58.100 0.012 0.000 1.215 573 Y CB 0.651 39.101 38.460 -0.016 0.000 1.120 573 Y HN 0.752 nan 8.280 nan 0.000 0.499 574 N N 4.185 122.819 118.700 -0.110 0.000 2.476 574 N HA 0.218 4.952 4.740 -0.010 0.000 0.275 574 N C -0.895 174.609 175.510 -0.010 0.000 1.190 574 N CA -0.571 52.453 53.050 -0.043 0.000 0.977 574 N CB 0.700 39.135 38.487 -0.088 0.000 1.200 574 N HN 0.624 nan 8.380 nan 0.000 0.515 575 N N -0.375 118.357 118.700 0.052 0.000 2.814 575 N HA -0.133 4.601 4.740 -0.010 0.000 0.247 575 N C -1.229 174.484 175.510 0.337 0.000 1.089 575 N CA 0.370 53.482 53.050 0.103 0.000 0.682 575 N CB -1.166 37.264 38.487 -0.095 0.000 0.970 575 N HN 0.470 nan 8.380 nan 0.000 0.554 576 I N 1.231 121.982 120.570 0.302 0.000 2.396 576 I HA 0.107 4.271 4.170 -0.010 0.000 0.289 576 I C 0.832 177.105 176.117 0.259 0.000 1.056 576 I CA -0.876 60.595 61.300 0.284 0.000 1.365 576 I CB 0.561 38.703 38.000 0.236 0.000 1.407 576 I HN 0.073 nan 8.210 nan 0.000 0.509 577 N N 7.289 126.110 118.700 0.202 0.000 2.406 577 N HA 0.300 5.034 4.740 -0.010 0.000 0.251 577 N C -0.727 174.873 175.510 0.151 0.000 1.069 577 N CA -0.106 53.045 53.050 0.169 0.000 0.947 577 N CB 0.311 38.871 38.487 0.121 0.000 1.111 577 N HN 0.393 nan 8.380 nan 0.000 0.497 578 I N 4.920 125.608 120.570 0.197 0.000 2.306 578 I HA 0.186 4.350 4.170 -0.010 0.000 0.288 578 I C 0.400 176.582 176.117 0.108 0.000 1.036 578 I CA -0.568 60.815 61.300 0.139 0.000 1.221 578 I CB 0.576 38.654 38.000 0.130 0.000 1.385 578 I HN 0.292 nan 8.210 nan 0.000 0.472 579 L N 4.955 126.215 121.223 0.062 0.000 2.475 579 L HA 0.226 4.560 4.340 -0.010 0.000 0.250 579 L C 1.546 178.441 176.870 0.042 0.000 1.224 579 L CA -0.103 54.767 54.840 0.050 0.000 0.821 579 L CB 0.177 42.253 42.059 0.028 0.000 1.141 579 L HN 0.522 nan 8.230 nan 0.000 0.494 580 T N -0.835 113.743 114.554 0.040 0.000 2.978 580 T HA 0.223 4.567 4.350 -0.010 0.000 0.262 580 T C 0.487 175.200 174.700 0.022 0.000 1.063 580 T CA 0.800 62.921 62.100 0.035 0.000 1.140 580 T CB 0.233 69.126 68.868 0.042 0.000 0.886 580 T HN 0.860 nan 8.240 nan 0.000 0.470 581 G N 0.551 109.362 108.800 0.019 0.000 2.341 581 G HA2 0.288 4.242 3.960 -0.010 0.000 0.299 581 G HA3 0.288 4.242 3.960 -0.010 0.000 0.299 581 G C -1.839 173.066 174.900 0.008 0.000 1.274 581 G CA -1.072 44.034 45.100 0.010 0.000 0.853 581 G HN 0.007 nan 8.290 nan 0.000 0.493 582 N N 1.468 120.171 118.700 0.004 0.000 2.357 582 N HA 0.111 4.845 4.740 -0.010 0.000 0.257 582 N C 0.163 175.679 175.510 0.009 0.000 1.250 582 N CA 0.255 53.305 53.050 -0.001 0.000 0.862 582 N CB 0.522 39.009 38.487 -0.000 0.000 1.066 582 N HN 0.387 nan 8.380 nan 0.000 0.468 583 Q N 1.564 121.362 119.800 -0.002 0.000 2.340 583 Q HA 0.410 4.744 4.340 -0.010 0.000 0.249 583 Q C 0.080 176.094 176.000 0.023 0.000 0.957 583 Q CA 0.026 55.835 55.803 0.010 0.000 0.882 583 Q CB 1.579 30.307 28.738 -0.016 0.000 1.235 583 Q HN 0.439 nan 8.270 nan 0.000 0.439 584 I N 0.606 121.212 120.570 0.059 0.000 2.722 584 I HA 0.134 4.298 4.170 -0.010 0.000 0.295 584 I C -0.681 175.513 176.117 0.128 0.000 1.161 584 I CA -0.714 60.639 61.300 0.087 0.000 1.032 584 I CB 2.127 40.182 38.000 0.092 0.000 1.244 584 I HN 0.591 nan 8.210 nan 0.000 0.421 585 C N 6.958 126.353 119.300 0.159 0.000 2.256 585 C HA 0.619 5.073 4.460 -0.010 0.000 0.333 585 C C 0.102 175.213 174.990 0.201 0.000 1.183 585 C CA -0.129 59.018 59.018 0.214 0.000 1.692 585 C CB -0.628 27.300 27.740 0.314 0.000 2.274 585 C HN 0.448 nan 8.230 nan 0.000 0.509 586 V N 7.459 127.489 119.914 0.193 0.000 2.459 586 V HA 0.488 4.602 4.120 -0.010 0.000 0.295 586 V C 0.181 176.311 176.094 0.059 0.000 1.029 586 V CA -0.582 61.760 62.300 0.070 0.000 0.874 586 V CB 1.618 33.419 31.823 -0.037 0.000 0.985 586 V HN 0.792 nan 8.190 nan 0.000 0.438 587 R N 3.971 124.468 120.500 -0.006 0.000 2.202 587 R HA 0.433 4.767 4.340 -0.010 0.000 0.334 587 R C -1.371 174.883 176.300 -0.076 0.000 1.036 587 R CA -0.358 55.806 56.100 0.106 0.000 0.878 587 R CB 0.390 30.805 30.300 0.192 0.000 1.067 587 R HN 0.501 nan 8.270 nan 0.000 0.457 588 F N 4.132 124.146 119.950 0.106 0.000 2.404 588 F HA 0.319 4.841 4.527 -0.008 0.000 0.345 588 F C -0.074 175.820 175.800 0.156 0.000 1.110 588 F CA -0.396 57.654 58.000 0.084 0.000 1.130 588 F CB 1.724 40.782 39.000 0.095 0.000 1.129 588 F HN 0.111 nan 8.300 nan 0.000 0.500 589 V N 4.426 124.443 119.914 0.172 0.000 2.577 589 V HA 0.552 4.666 4.120 -0.010 0.000 0.303 589 V C -0.999 175.034 176.094 -0.103 0.000 1.042 589 V CA -0.897 61.387 62.300 -0.027 0.000 0.872 589 V CB 1.931 33.573 31.823 -0.301 0.000 0.998 589 V HN 0.506 nan 8.190 nan 0.000 0.423 590 V N 5.355 125.142 119.914 -0.211 0.000 2.525 590 V HA 0.587 4.701 4.120 -0.010 0.000 0.299 590 V C -0.617 175.402 176.094 -0.126 0.000 1.034 590 V CA -0.394 61.707 62.300 -0.332 0.000 0.863 590 V CB 1.864 33.122 31.823 -0.942 0.000 0.999 590 V HN 0.943 nan 8.190 nan 0.000 0.423 591 N N 5.066 123.723 118.700 -0.071 0.000 2.492 591 N HA 0.418 5.152 4.740 -0.010 0.000 0.289 591 N C 0.012 175.541 175.510 0.032 0.000 1.133 591 N CA -0.262 52.775 53.050 -0.021 0.000 0.961 591 N CB 0.933 39.405 38.487 -0.025 0.000 1.186 591 N HN 0.787 nan 8.380 nan 0.000 0.493 592 N N -0.854 117.842 118.700 -0.007 0.000 2.754 592 N HA -0.181 4.554 4.740 -0.010 0.000 0.248 592 N C -0.811 174.652 175.510 -0.078 0.000 1.093 592 N CA 0.521 53.555 53.050 -0.027 0.000 0.699 592 N CB -1.220 37.289 38.487 0.036 0.000 1.016 592 N HN 0.654 nan 8.380 nan 0.000 0.552 593 A N 0.452 123.209 122.820 -0.105 0.000 3.175 593 A HA 0.399 4.713 4.320 -0.010 0.000 0.289 593 A C 0.805 178.229 177.584 -0.267 0.000 1.429 593 A CA -0.068 51.778 52.037 -0.319 0.000 1.155 593 A CB -0.012 18.809 19.000 -0.299 0.000 1.169 593 A HN 0.371 nan 8.150 nan 0.000 0.574 594 S N 1.144 116.658 115.700 -0.309 0.000 2.548 594 S HA 0.562 5.026 4.470 -0.010 0.000 0.277 594 S C 0.346 174.925 174.600 -0.035 0.000 1.315 594 S CA 0.358 58.477 58.200 -0.136 0.000 1.050 594 S CB 0.701 63.851 63.200 -0.083 0.000 0.918 594 S HN 1.026 nan 8.310 nan 0.000 0.497 595 T N -0.323 114.385 114.554 0.256 0.000 2.888 595 T HA 0.721 5.065 4.350 -0.010 0.000 0.288 595 T C 0.498 175.297 174.700 0.165 0.000 1.063 595 T CA -0.365 61.814 62.100 0.132 0.000 1.010 595 T CB 0.663 69.610 68.868 0.132 0.000 1.214 595 T HN 1.243 nan 8.240 nan 0.000 0.533 596 V N -0.946 119.025 119.914 0.095 0.000 3.665 596 V HA 0.535 4.649 4.120 -0.010 0.000 0.279 596 V C 0.115 176.287 176.094 0.129 0.000 1.000 596 V CA -1.233 61.133 62.300 0.110 0.000 0.935 596 V CB -0.248 31.628 31.823 0.088 0.000 1.240 596 V HN 0.885 nan 8.190 nan 0.000 0.418 597 Y N 0.899 121.216 120.300 0.028 0.000 2.436 597 Y HA 0.516 5.060 4.550 -0.010 0.000 0.336 597 Y C 1.186 177.104 175.900 0.031 0.000 1.049 597 Y CA 0.711 58.823 58.100 0.020 0.000 1.294 597 Y CB 0.274 38.738 38.460 0.007 0.000 1.179 597 Y HN 1.327 nan 8.280 nan 0.000 0.520 598 G N 3.923 112.344 108.800 -0.632 0.000 2.176 598 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.253 598 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.253 598 G C 0.026 174.835 174.900 -0.153 0.000 0.979 598 G CA 0.134 44.952 45.100 -0.471 0.000 0.641 598 G HN 0.659 nan 8.290 nan 0.000 0.530 599 E N 0.680 120.840 120.200 -0.067 0.000 2.174 599 E HA 0.457 4.801 4.350 -0.010 0.000 0.282 599 E C -0.154 176.466 176.600 0.032 0.000 0.992 599 E CA -0.725 55.671 56.400 -0.006 0.000 0.803 599 E CB 0.421 30.120 29.700 -0.002 0.000 1.090 599 E HN 0.332 nan 8.360 nan 0.000 0.396 600 N N 1.936 120.647 118.700 0.019 0.000 2.457 600 N HA 0.371 5.105 4.740 -0.010 0.000 0.290 600 N C -1.173 174.138 175.510 -0.331 0.000 1.232 600 N CA -0.566 52.416 53.050 -0.114 0.000 0.852 600 N CB 2.036 40.498 38.487 -0.042 0.000 1.313 600 N HN 0.158 nan 8.380 nan 0.000 0.522 601 V N 1.892 121.262 119.914 -0.905 0.000 2.483 601 V HA 0.435 4.549 4.120 -0.010 0.000 0.295 601 V C -1.060 174.765 176.094 -0.448 0.000 1.035 601 V CA -0.341 61.539 62.300 -0.700 0.000 0.896 601 V CB 0.548 31.603 31.823 -1.279 0.000 0.986 601 V HN 0.507 nan 8.190 nan 0.000 0.447 602 Y N 3.657 123.841 120.300 -0.194 0.000 2.602 602 Y HA 0.726 5.270 4.550 -0.009 0.000 0.342 602 Y C -0.346 175.498 175.900 -0.092 0.000 1.029 602 Y CA -1.236 56.756 58.100 -0.180 0.000 1.080 602 Y CB 1.863 40.184 38.460 -0.232 0.000 1.284 602 Y HN 0.512 nan 8.280 nan 0.000 0.485 603 L N 1.167 122.347 121.223 -0.072 0.000 2.333 603 L HA 0.777 5.111 4.340 -0.010 0.000 0.280 603 L C -0.485 176.188 176.870 -0.330 0.000 1.004 603 L CA 0.075 54.708 54.840 -0.344 0.000 0.820 603 L CB 1.683 43.418 42.059 -0.540 0.000 1.247 603 L HN 0.685 nan 8.230 nan 0.000 0.416 604 T N 3.049 117.397 114.554 -0.343 0.000 2.907 604 T HA 0.939 5.283 4.350 -0.010 0.000 0.292 604 T C -0.478 173.936 174.700 -0.477 0.000 1.043 604 T CA 0.024 61.944 62.100 -0.301 0.000 1.003 604 T CB 1.415 70.195 68.868 -0.148 0.000 1.084 604 T HN 1.005 nan 8.240 nan 0.000 0.483 605 G N 2.111 110.485 108.800 -0.711 0.000 2.606 605 G HA2 0.301 4.256 3.960 -0.010 0.000 0.300 605 G HA3 0.301 4.256 3.960 -0.010 0.000 0.300 605 G C 0.303 174.502 174.900 -1.168 0.000 1.360 605 G CA -0.545 43.957 45.100 -0.997 0.000 0.783 605 G HN 0.561 nan 8.290 nan 0.000 0.484 606 N N -1.376 116.864 118.700 -0.767 0.000 2.137 606 N HA -0.125 4.609 4.740 -0.010 0.000 0.190 606 N C 1.439 176.852 175.510 -0.161 0.000 1.017 606 N CA 1.717 54.581 53.050 -0.310 0.000 0.859 606 N CB -0.202 38.285 38.487 0.000 0.000 1.002 606 N HN 0.734 nan 8.380 nan 0.000 0.428 607 V N -3.691 116.137 119.914 -0.142 0.000 3.096 607 V HA 0.712 4.826 4.120 -0.010 0.000 0.319 607 V C 1.351 177.410 176.094 -0.059 0.000 1.082 607 V CA -0.326 61.943 62.300 -0.052 0.000 1.022 607 V CB 1.060 32.881 31.823 -0.002 0.000 1.103 607 V HN 0.018 nan 8.190 nan 0.000 0.455 608 A N -0.083 122.736 122.820 -0.003 0.000 1.902 608 A HA -0.111 4.203 4.320 -0.010 0.000 0.217 608 A C 1.773 179.363 177.584 0.011 0.000 1.181 608 A CA 1.958 54.003 52.037 0.013 0.000 0.623 608 A CB -0.932 18.097 19.000 0.047 0.000 0.818 608 A HN 1.029 nan 8.150 nan 0.000 0.443 609 E N -0.838 119.374 120.200 0.021 0.000 2.267 609 E HA -0.116 4.228 4.350 -0.010 0.000 0.197 609 E C 1.101 177.701 176.600 0.000 0.000 0.998 609 E CA 0.720 57.145 56.400 0.040 0.000 0.830 609 E CB -0.109 29.628 29.700 0.060 0.000 0.751 609 E HN 0.426 nan 8.360 nan 0.000 0.491 610 L N -1.457 119.723 121.223 -0.073 0.000 2.640 610 L HA 0.321 4.655 4.340 -0.010 0.000 0.230 610 L C 1.390 178.162 176.870 -0.163 0.000 1.123 610 L CA 0.905 55.645 54.840 -0.167 0.000 0.900 610 L CB 0.336 42.232 42.059 -0.272 0.000 1.146 610 L HN 0.228 nan 8.230 nan 0.000 0.484 611 G N -0.625 108.122 108.800 -0.088 0.000 2.194 611 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.236 611 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.236 611 G C 0.661 175.534 174.900 -0.045 0.000 0.987 611 G CA 0.082 45.149 45.100 -0.054 0.000 0.635 611 G HN 0.209 nan 8.290 nan 0.000 0.520 612 N N -1.075 117.557 118.700 -0.113 0.000 2.738 612 N HA -0.204 4.530 4.740 -0.010 0.000 0.249 612 N C 0.787 176.358 175.510 0.101 0.000 1.047 612 N CA 1.823 54.833 53.050 -0.067 0.000 0.707 612 N CB -1.675 36.833 38.487 0.035 0.000 0.937 612 N HN 1.308 nan 8.380 nan 0.000 0.545 613 W N -2.729 118.616 121.300 0.074 0.000 2.589 613 W HA -0.252 4.402 4.660 -0.010 0.000 0.272 613 W C 0.341 176.932 176.519 0.120 0.000 1.060 613 W CA 0.380 57.806 57.345 0.135 0.000 0.533 613 W CB -1.398 28.156 29.460 0.157 0.000 2.084 613 W HN 0.271 nan 8.180 nan 0.000 1.371 614 D N 0.808 121.326 120.400 0.197 0.000 2.422 614 D HA 0.164 4.798 4.640 -0.010 0.000 0.227 614 D C 1.571 177.890 176.300 0.031 0.000 1.190 614 D CA 1.080 55.150 54.000 0.117 0.000 0.905 614 D CB 0.821 41.659 40.800 0.063 0.000 1.034 614 D HN 0.138 nan 8.370 nan 0.000 0.507 615 T N 0.085 114.652 114.554 0.022 0.000 2.822 615 T HA -0.250 4.094 4.350 -0.010 0.000 0.270 615 T C 1.826 176.423 174.700 -0.173 0.000 1.064 615 T CA 1.590 63.611 62.100 -0.131 0.000 1.131 615 T CB -0.297 68.470 68.868 -0.169 0.000 0.858 615 T HN 0.297 nan 8.240 nan 0.000 0.483 616 S N 1.249 116.891 115.700 -0.097 0.000 2.453 616 S HA 0.057 4.522 4.470 -0.010 0.000 0.231 616 S C 1.417 175.966 174.600 -0.086 0.000 1.005 616 S CA 0.257 58.395 58.200 -0.103 0.000 0.949 616 S CB -0.327 62.839 63.200 -0.057 0.000 0.774 616 S HN 0.630 nan 8.310 nan 0.000 0.510 617 K N 1.509 121.874 120.400 -0.059 0.000 2.726 617 K HA 0.536 4.850 4.320 -0.010 0.000 0.209 617 K C -0.032 176.543 176.600 -0.041 0.000 1.082 617 K CA -0.020 56.252 56.287 -0.025 0.000 1.081 617 K CB 0.959 33.462 32.500 0.006 0.000 0.830 617 K HN 0.423 nan 8.250 nan 0.000 0.470 618 A N 0.704 123.471 122.820 -0.088 0.000 2.407 618 A HA 0.291 4.605 4.320 -0.010 0.000 0.248 618 A C -0.141 177.432 177.584 -0.019 0.000 1.082 618 A CA -0.423 51.566 52.037 -0.079 0.000 0.785 618 A CB 0.070 18.988 19.000 -0.136 0.000 1.020 618 A HN 0.284 nan 8.150 nan 0.000 0.489 619 I N 1.972 122.484 120.570 -0.097 0.000 2.436 619 I HA 0.485 4.650 4.170 -0.010 0.000 0.289 619 I C 0.995 176.877 176.117 -0.391 0.000 1.083 619 I CA 2.007 63.182 61.300 -0.207 0.000 1.372 619 I CB 0.284 38.167 38.000 -0.194 0.000 1.408 619 I HN 1.009 nan 8.210 nan 0.000 0.516 620 G N 6.746 115.187 108.800 -0.598 0.000 2.352 620 G HA2 0.177 4.131 3.960 -0.010 0.000 0.283 620 G HA3 0.177 4.131 3.960 -0.010 0.000 0.283 620 G C -3.118 171.367 174.900 -0.691 0.000 1.308 620 G CA -0.986 43.528 45.100 -0.977 0.000 0.892 620 G HN 0.335 nan 8.290 nan 0.000 0.504 621 P HA 0.369 nan 4.420 nan 0.000 0.268 621 P C 0.394 177.281 177.300 -0.688 0.000 1.204 621 P CA 0.041 62.546 63.100 -0.992 0.000 0.768 621 P CB 0.350 31.773 31.700 -0.461 0.000 0.842 622 M N 1.961 121.196 119.600 -0.608 0.000 2.240 622 M HA 0.137 4.612 4.480 -0.010 0.000 0.317 622 M C 0.382 176.755 176.300 0.122 0.000 1.087 622 M CA 0.478 55.561 55.300 -0.362 0.000 1.176 622 M CB -0.120 32.468 32.600 -0.020 0.000 1.439 622 M HN 0.170 nan 8.290 nan 0.000 0.452 623 F N 1.675 121.653 119.950 0.047 0.000 2.380 623 F HA 0.232 4.753 4.527 -0.010 0.000 0.325 623 F C 0.879 176.510 175.800 -0.282 0.000 1.136 623 F CA -0.987 56.875 58.000 -0.231 0.000 1.171 623 F CB 0.268 38.887 39.000 -0.635 0.000 1.230 623 F HN 0.629 nan 8.300 nan 0.000 0.554 624 N N -0.410 118.273 118.700 -0.029 0.000 2.550 624 N HA 0.112 4.846 4.740 -0.010 0.000 0.277 624 N C -0.568 174.896 175.510 -0.077 0.000 1.595 624 N CA -0.203 52.741 53.050 -0.178 0.000 0.888 624 N CB -0.022 37.924 38.487 -0.901 0.000 1.424 624 N HN 0.707 nan 8.380 nan 0.000 0.501 625 Q N -0.776 119.042 119.800 0.030 0.000 2.258 625 Q HA 0.279 4.614 4.340 -0.010 0.000 0.173 625 Q C 1.079 176.994 176.000 -0.141 0.000 0.618 625 Q CA 0.147 55.907 55.803 -0.072 0.000 0.841 625 Q CB 0.496 29.165 28.738 -0.116 0.000 1.177 625 Q HN 0.029 nan 8.270 nan 0.000 0.441 626 V N 1.288 121.064 119.914 -0.229 0.000 2.231 626 V HA -0.259 3.855 4.120 -0.010 0.000 0.239 626 V C 2.212 177.834 176.094 -0.786 0.000 1.035 626 V CA 2.147 64.132 62.300 -0.525 0.000 0.989 626 V CB -0.799 30.662 31.823 -0.604 0.000 0.636 626 V HN 0.183 nan 8.190 nan 0.000 0.457 627 V N -1.889 117.444 119.914 -0.969 0.000 2.261 627 V HA -0.150 3.964 4.120 -0.010 0.000 0.246 627 V C 0.777 176.253 176.094 -1.029 0.000 1.047 627 V CA 1.579 63.200 62.300 -1.131 0.000 1.015 627 V CB -0.650 30.327 31.823 -1.410 0.000 0.642 627 V HN 0.508 nan 8.190 nan 0.000 0.446 628 Y N -0.971 118.951 120.300 -0.629 0.000 2.446 628 Y HA 0.666 5.210 4.550 -0.010 0.000 0.345 628 Y C -0.058 175.782 175.900 -0.100 0.000 0.984 628 Y CA -1.210 56.716 58.100 -0.290 0.000 1.058 628 Y CB 1.495 39.817 38.460 -0.230 0.000 1.220 628 Y HN 0.091 nan 8.280 nan 0.000 0.455 629 Q N 1.184 121.032 119.800 0.081 0.000 2.274 629 Q HA 0.296 4.630 4.340 -0.010 0.000 0.260 629 Q C -1.187 174.819 176.000 0.011 0.000 0.974 629 Q CA -0.936 54.883 55.803 0.026 0.000 0.876 629 Q CB 1.435 30.177 28.738 0.007 0.000 1.297 629 Q HN 0.603 nan 8.270 nan 0.000 0.446 630 Y N 3.900 124.080 120.300 -0.199 0.000 2.890 630 Y HA -0.015 4.529 4.550 -0.010 0.000 0.341 630 Y C -1.377 174.469 175.900 -0.091 0.000 1.269 630 Y CA -0.839 57.106 58.100 -0.259 0.000 1.517 630 Y CB 0.617 38.888 38.460 -0.315 0.000 1.314 630 Y HN 0.590 nan 8.280 nan 0.000 0.622 631 P HA 0.006 nan 4.420 nan 0.000 0.256 631 P C -0.452 176.651 177.300 -0.330 0.000 1.335 631 P CA 0.299 62.729 63.100 -1.117 0.000 0.808 631 P CB -0.542 30.615 31.700 -0.904 0.000 1.305 632 T N -1.841 112.603 114.554 -0.184 0.000 2.743 632 T HA 0.355 4.700 4.350 -0.010 0.000 0.293 632 T C -0.742 173.972 174.700 0.025 0.000 0.945 632 T CA -0.621 61.474 62.100 -0.009 0.000 1.030 632 T CB 0.430 69.276 68.868 -0.037 0.000 0.912 632 T HN -0.090 nan 8.240 nan 0.000 0.483 633 W N 3.712 124.999 121.300 -0.021 0.000 2.578 633 W HA 0.669 5.323 4.660 -0.010 0.000 0.353 633 W C -0.447 176.164 176.519 0.153 0.000 1.088 633 W CA -0.915 56.477 57.345 0.079 0.000 1.235 633 W CB 0.754 30.201 29.460 -0.021 0.000 1.362 633 W HN 0.847 nan 8.180 nan 0.000 0.592 634 Y N -0.722 119.771 120.300 0.323 0.000 2.655 634 Y HA 0.786 5.331 4.550 -0.008 0.000 0.336 634 Y C -2.024 174.139 175.900 0.439 0.000 1.154 634 Y CA -2.686 55.591 58.100 0.296 0.000 1.055 634 Y CB 1.491 40.113 38.460 0.270 0.000 1.295 634 Y HN 0.476 nan 8.280 nan 0.000 0.465 635 Y N 0.263 120.696 120.300 0.221 0.000 2.522 635 Y HA 0.315 4.860 4.550 -0.009 0.000 0.326 635 Y C -1.981 174.100 175.900 0.302 0.000 1.198 635 Y CA -1.448 56.693 58.100 0.068 0.000 1.112 635 Y CB 1.616 40.021 38.460 -0.092 0.000 1.342 635 Y HN 0.785 nan 8.280 nan 0.000 0.460 636 D N 3.834 124.218 120.400 -0.028 0.000 2.347 636 D HA 0.518 5.152 4.640 -0.010 0.000 0.235 636 D C -0.849 175.595 176.300 0.241 0.000 1.149 636 D CA 0.159 54.275 54.000 0.192 0.000 0.850 636 D CB 1.690 42.639 40.800 0.247 0.000 1.061 636 D HN 0.202 nan 8.370 nan 0.000 0.487 637 V N 1.247 121.386 119.914 0.376 0.000 2.680 637 V HA 0.361 4.475 4.120 -0.010 0.000 0.309 637 V C 0.225 176.509 176.094 0.316 0.000 1.052 637 V CA -0.864 61.657 62.300 0.369 0.000 0.908 637 V CB 2.214 34.225 31.823 0.312 0.000 1.001 637 V HN 0.462 nan 8.190 nan 0.000 0.431 638 S N 3.222 119.077 115.700 0.257 0.000 2.452 638 S HA 0.697 5.161 4.470 -0.010 0.000 0.284 638 S C -0.566 174.132 174.600 0.163 0.000 1.171 638 S CA -0.444 57.860 58.200 0.175 0.000 1.064 638 S CB 0.451 63.707 63.200 0.094 0.000 0.967 638 S HN 0.840 nan 8.310 nan 0.000 0.484 639 V N 2.923 122.932 119.914 0.157 0.000 3.102 639 V HA 0.773 4.887 4.120 -0.010 0.000 0.312 639 V C -2.899 173.258 176.094 0.104 0.000 1.135 639 V CA -2.952 59.433 62.300 0.142 0.000 1.022 639 V CB 1.471 33.417 31.823 0.205 0.000 1.056 639 V HN 0.617 nan 8.190 nan 0.000 0.436 640 P HA 0.319 nan 4.420 nan 0.000 0.276 640 P C -0.026 177.310 177.300 0.059 0.000 1.264 640 P CA 0.372 63.509 63.100 0.061 0.000 0.769 640 P CB 0.512 32.244 31.700 0.052 0.000 0.840 641 A N 3.800 126.648 122.820 0.046 0.000 2.520 641 A HA 0.399 4.714 4.320 -0.010 0.000 0.235 641 A C 1.612 179.209 177.584 0.021 0.000 1.065 641 A CA 0.667 52.726 52.037 0.037 0.000 0.764 641 A CB -1.206 17.812 19.000 0.030 0.000 1.002 641 A HN 0.849 nan 8.150 nan 0.000 0.502 642 G N 1.673 110.476 108.800 0.005 0.000 2.180 642 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.263 642 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.263 642 G C 0.375 175.272 174.900 -0.005 0.000 0.989 642 G CA 0.862 45.956 45.100 -0.009 0.000 0.692 642 G HN 1.276 nan 8.290 nan 0.000 0.526 643 T N 0.827 115.387 114.554 0.009 0.000 2.867 643 T HA 0.565 4.909 4.350 -0.010 0.000 0.282 643 T C 0.281 174.999 174.700 0.031 0.000 1.000 643 T CA 0.054 62.170 62.100 0.028 0.000 1.042 643 T CB 1.717 70.616 68.868 0.050 0.000 0.973 643 T HN 0.143 nan 8.240 nan 0.000 0.465 644 T N 4.276 118.857 114.554 0.046 0.000 2.727 644 T HA 0.453 4.797 4.350 -0.010 0.000 0.298 644 T C 0.445 175.226 174.700 0.135 0.000 0.942 644 T CA -0.568 61.576 62.100 0.072 0.000 0.997 644 T CB -0.407 68.495 68.868 0.058 0.000 0.917 644 T HN 0.560 nan 8.240 nan 0.000 0.487 645 I N 1.141 121.842 120.570 0.219 0.000 2.498 645 I HA 0.565 4.730 4.170 -0.010 0.000 0.301 645 I C -0.554 175.780 176.117 0.362 0.000 0.984 645 I CA -0.975 60.487 61.300 0.271 0.000 1.204 645 I CB 1.595 39.774 38.000 0.298 0.000 1.362 645 I HN 0.392 nan 8.210 nan 0.000 0.471 646 Q N 5.778 125.742 119.800 0.274 0.000 2.347 646 Q HA 0.508 4.842 4.340 -0.010 0.000 0.262 646 Q C -1.388 174.745 176.000 0.222 0.000 0.980 646 Q CA -0.574 55.383 55.803 0.257 0.000 0.867 646 Q CB 1.925 30.842 28.738 0.298 0.000 1.242 646 Q HN 0.668 nan 8.270 nan 0.000 0.453 647 F N 0.049 120.072 119.950 0.121 0.000 2.640 647 F HA 0.868 5.389 4.527 -0.010 0.000 0.324 647 F C -1.033 174.865 175.800 0.163 0.000 1.077 647 F CA -1.322 56.642 58.000 -0.059 0.000 0.965 647 F CB 1.580 40.458 39.000 -0.203 0.000 1.351 647 F HN 0.211 nan 8.300 nan 0.000 0.487 648 K N 0.602 121.119 120.400 0.194 0.000 2.557 648 K HA 0.575 4.889 4.320 -0.010 0.000 0.261 648 K C -2.261 174.345 176.600 0.010 0.000 0.932 648 K CA -0.420 56.010 56.287 0.239 0.000 0.829 648 K CB 1.496 34.279 32.500 0.472 0.000 1.358 648 K HN 0.592 nan 8.250 nan 0.000 0.430 649 F N 4.177 124.223 119.950 0.161 0.000 2.399 649 F HA 0.586 5.107 4.527 -0.010 0.000 0.328 649 F C 0.491 176.303 175.800 0.020 0.000 1.084 649 F CA -0.632 57.423 58.000 0.092 0.000 1.053 649 F CB 1.180 40.295 39.000 0.192 0.000 1.209 649 F HN 0.371 nan 8.300 nan 0.000 0.502 650 I N -1.058 119.647 120.570 0.225 0.000 2.994 650 I HA 0.594 4.758 4.170 -0.010 0.000 0.306 650 I C -1.755 174.450 176.117 0.147 0.000 1.195 650 I CA -1.187 60.164 61.300 0.086 0.000 1.001 650 I CB 2.646 40.373 38.000 -0.454 0.000 1.244 650 I HN 0.481 nan 8.210 nan 0.000 0.437 651 K N 4.108 124.573 120.400 0.107 0.000 2.235 651 K HA 0.568 4.883 4.320 -0.010 0.000 0.266 651 K C -1.128 175.440 176.600 -0.054 0.000 0.980 651 K CA -0.682 55.598 56.287 -0.011 0.000 0.849 651 K CB 1.978 34.425 32.500 -0.088 0.000 1.098 651 K HN 0.480 nan 8.250 nan 0.000 0.445 652 K N 2.035 122.412 120.400 -0.038 0.000 2.378 652 K HA 0.192 4.507 4.320 -0.010 0.000 0.252 652 K C 0.155 176.738 176.600 -0.028 0.000 0.931 652 K CA -0.713 55.501 56.287 -0.122 0.000 0.794 652 K CB 1.745 33.993 32.500 -0.420 0.000 1.181 652 K HN 0.666 nan 8.250 nan 0.000 0.425 653 N N 0.955 119.628 118.700 -0.046 0.000 2.672 653 N HA 0.064 4.798 4.740 -0.010 0.000 0.229 653 N C 0.865 176.356 175.510 -0.032 0.000 1.043 653 N CA 0.902 53.937 53.050 -0.024 0.000 0.932 653 N CB 1.195 39.672 38.487 -0.016 0.000 1.500 653 N HN 0.680 nan 8.380 nan 0.000 0.445 654 G N -0.226 108.550 108.800 -0.040 0.000 4.073 654 G HA2 -0.019 3.935 3.960 -0.010 0.000 0.183 654 G HA3 -0.019 3.935 3.960 -0.010 0.000 0.183 654 G C -0.455 174.425 174.900 -0.034 0.000 0.873 654 G CA -0.254 44.824 45.100 -0.037 0.000 0.937 654 G HN 0.361 nan 8.290 nan 0.000 0.344 655 N N 1.060 119.747 118.700 -0.021 0.000 2.672 655 N HA 0.478 5.212 4.740 -0.010 0.000 0.295 655 N C -1.405 174.103 175.510 -0.005 0.000 1.924 655 N CA 0.362 53.404 53.050 -0.012 0.000 0.851 655 N CB 1.169 39.654 38.487 -0.003 0.000 1.281 655 N HN 0.182 nan 8.380 nan 0.000 0.494 656 T N 0.652 115.198 114.554 -0.013 0.000 3.230 656 T HA 0.325 4.669 4.350 -0.010 0.000 0.390 656 T C -1.915 172.775 174.700 -0.016 0.000 1.761 656 T CA -0.451 61.650 62.100 0.002 0.000 1.129 656 T CB 0.617 69.493 68.868 0.012 0.000 1.583 656 T HN 0.026 nan 8.240 nan 0.000 0.480 657 I N 4.023 124.602 120.570 0.015 0.000 2.517 657 I HA 0.272 4.436 4.170 -0.010 0.000 0.280 657 I C -0.039 176.123 176.117 0.075 0.000 1.061 657 I CA -0.466 60.825 61.300 -0.015 0.000 1.091 657 I CB 1.888 39.871 38.000 -0.028 0.000 1.205 657 I HN 0.568 nan 8.210 nan 0.000 0.459 658 T N 5.149 119.743 114.554 0.066 0.000 2.738 658 T HA 0.304 4.648 4.350 -0.010 0.000 0.298 658 T C -0.322 174.538 174.700 0.267 0.000 0.962 658 T CA -0.215 62.006 62.100 0.202 0.000 0.972 658 T CB 0.318 69.304 68.868 0.197 0.000 0.928 658 T HN 0.250 nan 8.240 nan 0.000 0.474 659 W N 1.939 123.333 121.300 0.157 0.000 2.215 659 W HA 0.372 5.027 4.660 -0.010 0.000 0.342 659 W C 0.966 177.499 176.519 0.023 0.000 1.237 659 W CA -0.895 56.510 57.345 0.099 0.000 1.283 659 W CB 0.423 29.891 29.460 0.014 0.000 1.131 659 W HN 0.564 nan 8.180 nan 0.000 0.606 660 E N 0.690 120.900 120.200 0.017 0.000 2.366 660 E HA 0.353 4.698 4.350 -0.010 0.000 0.266 660 E C 0.706 177.193 176.600 -0.187 0.000 1.051 660 E CA -0.131 55.958 56.400 -0.518 0.000 0.884 660 E CB 0.648 29.949 29.700 -0.665 0.000 1.006 660 E HN 0.577 nan 8.360 nan 0.000 0.417 661 G N 1.705 110.365 108.800 -0.233 0.000 2.494 661 G HA2 0.456 4.410 3.960 -0.010 0.000 0.270 661 G HA3 0.456 4.410 3.960 -0.010 0.000 0.270 661 G C 0.371 175.178 174.900 -0.156 0.000 1.423 661 G CA -0.105 44.924 45.100 -0.117 0.000 1.055 661 G HN 0.901 nan 8.290 nan 0.000 0.536 662 G N -1.009 107.719 108.800 -0.121 0.000 2.649 662 G HA2 0.089 4.043 3.960 -0.010 0.000 0.281 662 G HA3 0.089 4.043 3.960 -0.010 0.000 0.281 662 G C 0.534 175.334 174.900 -0.168 0.000 1.325 662 G CA 0.639 45.659 45.100 -0.134 0.000 0.916 662 G HN 1.959 nan 8.290 nan 0.000 0.562 663 S N 0.200 115.795 115.700 -0.175 0.000 2.617 663 S HA 0.512 4.976 4.470 -0.010 0.000 0.269 663 S C 0.471 174.917 174.600 -0.257 0.000 1.292 663 S CA -0.424 57.670 58.200 -0.177 0.000 1.010 663 S CB 1.120 64.244 63.200 -0.127 0.000 0.944 663 S HN 0.853 nan 8.310 nan 0.000 0.536 664 N N 1.987 120.579 118.700 -0.179 0.000 2.395 664 N HA 0.034 4.768 4.740 -0.010 0.000 0.246 664 N C -0.009 175.317 175.510 -0.306 0.000 1.246 664 N CA 0.374 53.325 53.050 -0.165 0.000 0.879 664 N CB -0.124 38.409 38.487 0.077 0.000 1.098 664 N HN 0.634 nan 8.380 nan 0.000 0.444 665 H N 0.437 119.288 119.070 -0.364 0.000 2.629 665 H HA 0.222 4.772 4.556 -0.009 0.000 0.357 665 H C 0.082 175.149 175.328 -0.435 0.000 1.121 665 H CA 0.375 56.093 56.048 -0.550 0.000 1.406 665 H CB 0.709 29.798 29.762 -1.122 0.000 1.456 665 H HN 0.321 nan 8.280 nan 0.000 0.579 666 T N 2.561 117.128 114.554 0.021 0.000 2.863 666 T HA 0.398 4.742 4.350 -0.010 0.000 0.285 666 T C -1.193 173.762 174.700 0.425 0.000 1.009 666 T CA -0.653 61.565 62.100 0.197 0.000 0.989 666 T CB 1.413 70.362 68.868 0.134 0.000 1.004 666 T HN 0.536 nan 8.240 nan 0.000 0.455 667 Y N 0.602 121.087 120.300 0.307 0.000 2.521 667 Y HA 0.426 4.970 4.550 -0.010 0.000 0.328 667 Y C -1.263 174.751 175.900 0.190 0.000 1.151 667 Y CA -0.661 57.604 58.100 0.275 0.000 1.054 667 Y CB 1.582 40.279 38.460 0.395 0.000 1.338 667 Y HN 0.605 nan 8.280 nan 0.000 0.453 668 T N 5.443 119.661 114.554 -0.559 0.000 2.770 668 T HA 0.412 4.756 4.350 -0.010 0.000 0.297 668 T C -0.776 173.496 174.700 -0.713 0.000 0.997 668 T CA -0.519 61.320 62.100 -0.435 0.000 0.949 668 T CB 0.476 69.208 68.868 -0.227 0.000 0.941 668 T HN 0.487 nan 8.240 nan 0.000 0.457 669 V N 7.241 126.955 119.914 -0.333 0.000 2.599 669 V HA 0.104 4.219 4.120 -0.010 0.000 0.300 669 V C -1.654 174.377 176.094 -0.105 0.000 1.034 669 V CA -1.419 60.800 62.300 -0.134 0.000 1.115 669 V CB -0.321 31.544 31.823 0.071 0.000 0.934 669 V HN 0.668 nan 8.190 nan 0.000 0.485 670 P HA 0.102 nan 4.420 nan 0.000 0.271 670 P C 0.498 177.804 177.300 0.010 0.000 1.238 670 P CA -0.006 63.087 63.100 -0.012 0.000 0.794 670 P CB 0.438 32.163 31.700 0.042 0.000 0.959 671 S N -1.423 114.284 115.700 0.012 0.000 2.497 671 S HA 0.005 4.469 4.470 -0.010 0.000 0.221 671 S C 1.437 176.054 174.600 0.027 0.000 1.037 671 S CA 0.740 58.950 58.200 0.016 0.000 0.920 671 S CB -0.307 62.898 63.200 0.009 0.000 0.800 671 S HN 0.640 nan 8.310 nan 0.000 0.505 672 S N 2.180 117.901 115.700 0.035 0.000 3.169 672 S HA 0.277 4.741 4.470 -0.010 0.000 0.174 672 S C 1.081 175.717 174.600 0.061 0.000 0.696 672 S CA 0.180 58.406 58.200 0.042 0.000 0.819 672 S CB -0.885 62.337 63.200 0.037 0.000 0.867 672 S HN 0.476 nan 8.310 nan 0.000 0.680 673 S N 2.784 118.524 115.700 0.066 0.000 2.598 673 S HA 0.344 4.808 4.470 -0.010 0.000 0.256 673 S C 0.601 175.262 174.600 0.101 0.000 1.350 673 S CA 0.073 58.324 58.200 0.084 0.000 0.984 673 S CB -0.521 62.725 63.200 0.077 0.000 0.930 673 S HN 0.936 nan 8.310 nan 0.000 0.577 674 T N -1.413 113.214 114.554 0.121 0.000 2.766 674 T HA 0.620 4.964 4.350 -0.010 0.000 0.295 674 T C 0.498 175.272 174.700 0.123 0.000 1.024 674 T CA -0.234 61.950 62.100 0.139 0.000 1.018 674 T CB 0.411 69.377 68.868 0.163 0.000 1.002 674 T HN 1.168 nan 8.240 nan 0.000 0.532 675 G N -0.547 108.328 108.800 0.124 0.000 2.733 675 G HA2 0.660 4.614 3.960 -0.010 0.000 0.288 675 G HA3 0.660 4.614 3.960 -0.010 0.000 0.288 675 G C -1.344 173.575 174.900 0.032 0.000 1.373 675 G CA -0.945 44.226 45.100 0.118 0.000 0.895 675 G HN 0.897 nan 8.290 nan 0.000 0.479 676 T N -0.301 114.238 114.554 -0.024 0.000 3.105 676 T HA 0.531 4.875 4.350 -0.010 0.000 0.321 676 T C -0.853 173.681 174.700 -0.276 0.000 1.135 676 T CA -0.398 61.624 62.100 -0.131 0.000 1.053 676 T CB 1.632 70.498 68.868 -0.005 0.000 1.133 676 T HN 0.804 nan 8.240 nan 0.000 0.463 677 V N 2.857 122.489 119.914 -0.470 0.000 2.540 677 V HA 0.675 4.790 4.120 -0.010 0.000 0.302 677 V C -0.532 175.443 176.094 -0.198 0.000 1.035 677 V CA -0.963 61.057 62.300 -0.467 0.000 0.873 677 V CB 1.589 32.885 31.823 -0.878 0.000 0.992 677 V HN 0.844 nan 8.190 nan 0.000 0.428 678 I N 5.358 125.873 120.570 -0.091 0.000 2.418 678 I HA 0.751 4.915 4.170 -0.010 0.000 0.287 678 I C -0.314 175.798 176.117 -0.008 0.000 1.008 678 I CA -0.848 60.416 61.300 -0.059 0.000 1.104 678 I CB 1.880 39.840 38.000 -0.067 0.000 1.264 678 I HN 0.617 nan 8.210 nan 0.000 0.438 679 V N 2.581 122.484 119.914 -0.018 0.000 3.158 679 V HA 0.657 4.771 4.120 -0.010 0.000 0.311 679 V C -0.914 175.173 176.094 -0.013 0.000 1.181 679 V CA -0.832 61.461 62.300 -0.012 0.000 1.054 679 V CB 2.417 34.154 31.823 -0.144 0.000 1.085 679 V HN 0.664 nan 8.190 nan 0.000 0.446 680 N N 1.132 119.868 118.700 0.061 0.000 2.321 680 N HA 0.236 4.970 4.740 -0.010 0.000 0.299 680 N C -0.848 174.769 175.510 0.178 0.000 1.048 680 N CA -0.286 52.824 53.050 0.100 0.000 0.836 680 N CB 2.197 40.744 38.487 0.100 0.000 1.269 680 N HN 1.044 nan 8.380 nan 0.000 0.486 681 W N 2.993 124.300 121.300 0.011 0.000 2.520 681 W HA -0.035 4.618 4.660 -0.010 0.000 0.337 681 W C -0.485 176.094 176.519 0.099 0.000 1.406 681 W CA 0.355 57.732 57.345 0.053 0.000 1.318 681 W CB 0.134 29.588 29.460 -0.010 0.000 1.338 681 W HN 0.450 nan 8.180 nan 0.000 0.570 682 Q N 4.670 124.256 119.800 -0.357 0.000 2.288 682 Q HA 0.062 4.397 4.340 -0.010 0.000 0.258 682 Q C 0.584 176.405 176.000 -0.297 0.000 0.957 682 Q CA -0.246 55.414 55.803 -0.238 0.000 0.919 682 Q CB 1.539 30.146 28.738 -0.219 0.000 1.185 682 Q HN 0.416 nan 8.270 nan 0.000 0.408 683 Q N 0.000 119.823 119.800 0.038 0.000 2.315 683 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 683 Q CA 0.000 55.908 55.803 0.175 0.000 1.022 683 Q CB 0.000 28.873 28.738 0.226 0.000 1.108 683 Q HN 0.000 nan 8.270 nan 0.000 0.481