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 2x1l_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEPFYITTAI AYPNGVPHIG HAYEYIATDA IARFKRLDGY DVRYLTGTDV DATA SEQUENCE HGQKMAETAA KEGIPAAELA RRNSDVFQRL QEKLNISFDR FIRTSDADHY DATA SEQUENCE EASKAIWKRM ADAGDIYLDA YKXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXE QTYFFRLSAY TDRLLALYEE HPEFIGPDAR RNEIVSFVSG DATA SEQUENCE GLKDLSISRT TFDWGVPVPD HPDHVMYVWV DALTNYLTGV GFPDTESESF DATA SEQUENCE RRYWPADLHM IGKDIIRFHT VYWPAFLMSA GLPLPKRIFA HGWLLNRGEK DATA SEQUENCE MSKSIGNVVD PVNLVDTFGL DQVRYFLLRE VPFGQDGSYN EDAIIGRVNA DATA SEQUENCE DLANELGNLA QRSLSMVAKN LGAAVPDPGE FTDEDTALLA AADALLERVR DATA SEQUENCE EHFDVPAMHL ALEAIWSVLG AANRYFSAQE PWVLRKSDAA EDQQRFRTVL DATA SEQUENCE YTTLEVVRIA SLLLQPVMPE STAKLLDLLG QPTDERDFSA IANRIKPGTS DATA SEQUENCE LPAPSGIFPR Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.039 0.000 1.055 2 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 3 E N 3.049 123.197 120.200 -0.086 0.000 2.360 3 E HA 0.279 4.628 4.350 -0.001 0.000 0.269 3 E C -2.480 174.285 176.600 0.275 0.000 1.022 3 E CA -1.698 54.747 56.400 0.076 0.000 0.887 3 E CB 0.777 30.539 29.700 0.104 0.000 0.990 3 E HN 0.334 nan 8.360 nan 0.000 0.426 4 P HA 0.079 nan 4.420 nan 0.000 0.271 4 P C -0.868 176.724 177.300 0.487 0.000 1.216 4 P CA 0.246 63.542 63.100 0.328 0.000 0.776 4 P CB 0.166 31.937 31.700 0.118 0.000 0.881 5 F N 4.316 124.485 119.950 0.366 0.000 2.612 5 F HA 0.409 4.936 4.527 -0.001 0.000 0.332 5 F C -1.673 174.288 175.800 0.270 0.000 1.167 5 F CA -0.937 57.197 58.000 0.224 0.000 0.970 5 F CB 0.896 39.930 39.000 0.056 0.000 1.234 5 F HN 0.183 nan 8.300 nan 0.000 0.453 6 Y N 8.258 128.323 120.300 -0.392 0.000 2.342 6 Y HA 0.643 5.192 4.550 -0.001 0.000 0.338 6 Y C -1.409 174.178 175.900 -0.521 0.000 0.965 6 Y CA -1.768 56.155 58.100 -0.295 0.000 1.159 6 Y CB 0.928 39.345 38.460 -0.072 0.000 1.157 6 Y HN 0.629 nan 8.280 nan 0.000 0.486 7 I N 6.281 126.575 120.570 -0.460 0.000 2.569 7 I HA 0.630 4.800 4.170 -0.001 0.000 0.296 7 I C -0.862 175.087 176.117 -0.280 0.000 1.028 7 I CA -0.344 60.674 61.300 -0.470 0.000 1.082 7 I CB 1.994 39.846 38.000 -0.247 0.000 1.264 7 I HN 0.755 nan 8.210 nan 0.000 0.429 8 T N 1.547 115.963 114.554 -0.230 0.000 2.906 8 T HA 0.670 5.020 4.350 -0.001 0.000 0.295 8 T C -0.337 174.439 174.700 0.128 0.000 1.075 8 T CA -0.557 61.550 62.100 0.012 0.000 1.005 8 T CB 1.762 70.603 68.868 -0.045 0.000 1.136 8 T HN 0.674 nan 8.240 nan 0.000 0.498 9 T N -0.908 113.791 114.554 0.243 0.000 2.950 9 T HA 0.780 5.130 4.350 -0.001 0.000 0.288 9 T C 0.456 175.300 174.700 0.241 0.000 1.035 9 T CA -0.592 61.655 62.100 0.244 0.000 1.028 9 T CB 1.042 70.113 68.868 0.338 0.000 1.109 9 T HN 1.207 nan 8.240 nan 0.000 0.514 10 A N 1.761 124.694 122.820 0.187 0.000 2.483 10 A HA 0.536 4.856 4.320 -0.001 0.000 0.238 10 A C 0.707 178.297 177.584 0.010 0.000 1.070 10 A CA -0.768 51.348 52.037 0.132 0.000 0.770 10 A CB -0.705 18.345 19.000 0.084 0.000 1.008 10 A HN 1.057 nan 8.150 nan 0.000 0.497 11 I N 0.263 120.721 120.570 -0.186 0.000 2.304 11 I HA 0.638 4.807 4.170 -0.001 0.000 0.291 11 I C 0.448 176.286 176.117 -0.465 0.000 1.018 11 I CA -0.596 60.487 61.300 -0.362 0.000 1.260 11 I CB 1.100 38.803 38.000 -0.494 0.000 1.390 11 I HN 0.589 nan 8.210 nan 0.000 0.475 12 A N 6.056 128.622 122.820 -0.424 0.000 2.407 12 A HA 0.371 4.690 4.320 -0.001 0.000 0.248 12 A C -0.592 176.647 177.584 -0.576 0.000 1.082 12 A CA -0.247 51.511 52.037 -0.464 0.000 0.785 12 A CB -0.024 18.675 19.000 -0.502 0.000 1.020 12 A HN 0.730 nan 8.150 nan 0.000 0.489 13 Y N 2.358 122.486 120.300 -0.286 0.000 2.537 13 Y HA 0.254 4.803 4.550 -0.001 0.000 0.339 13 Y C -1.513 174.233 175.900 -0.258 0.000 1.066 13 Y CA -1.481 56.474 58.100 -0.242 0.000 1.357 13 Y CB 0.580 38.972 38.460 -0.114 0.000 1.175 13 Y HN 0.491 nan 8.280 nan 0.000 0.525 14 P HA 0.054 nan 4.420 nan 0.000 0.214 14 P C -0.275 177.100 177.300 0.124 0.000 1.826 14 P CA -0.206 62.862 63.100 -0.054 0.000 0.977 14 P CB -0.091 31.545 31.700 -0.106 0.000 1.930 15 N N 0.150 118.943 118.700 0.155 0.000 2.373 15 N HA 0.057 4.796 4.740 -0.001 0.000 0.181 15 N C 0.658 176.255 175.510 0.146 0.000 1.082 15 N CA 0.161 53.287 53.050 0.126 0.000 0.885 15 N CB 0.357 38.899 38.487 0.093 0.000 0.977 15 N HN 0.220 nan 8.380 nan 0.000 0.462 16 G N 0.317 109.243 108.800 0.211 0.000 3.021 16 G HA2 0.508 4.467 3.960 -0.001 0.000 0.290 16 G HA3 0.508 4.467 3.960 -0.001 0.000 0.290 16 G C -1.027 173.987 174.900 0.191 0.000 1.291 16 G CA -0.193 45.019 45.100 0.187 0.000 0.834 16 G HN 0.134 nan 8.290 nan 0.000 0.564 17 V N -1.011 118.970 119.914 0.111 0.000 2.732 17 V HA 0.608 4.728 4.120 -0.001 0.000 0.297 17 V C -2.376 173.651 176.094 -0.112 0.000 1.060 17 V CA -1.777 60.510 62.300 -0.022 0.000 1.038 17 V CB 0.806 32.625 31.823 -0.007 0.000 1.003 17 V HN 0.460 nan 8.190 nan 0.000 0.481 18 P HA 0.381 nan 4.420 nan 0.000 0.271 18 P C -0.954 176.290 177.300 -0.093 0.000 1.216 18 P CA 0.287 63.035 63.100 -0.588 0.000 0.776 18 P CB 0.282 31.373 31.700 -1.015 0.000 0.881 19 H N 0.183 119.413 119.070 0.266 0.000 2.858 19 H HA 0.420 4.976 4.556 -0.001 0.000 0.318 19 H C 0.864 176.235 175.328 0.071 0.000 1.419 19 H CA -0.900 55.226 56.048 0.129 0.000 1.373 19 H CB -0.269 29.552 29.762 0.100 0.000 1.915 19 H HN 0.150 nan 8.280 nan 0.000 0.704 20 I N 0.659 121.376 120.570 0.246 0.000 2.335 20 I HA -0.075 4.095 4.170 -0.001 0.000 0.251 20 I C 2.200 178.335 176.117 0.031 0.000 1.129 20 I CA 2.017 63.371 61.300 0.089 0.000 1.402 20 I CB -0.991 37.021 38.000 0.019 0.000 1.069 20 I HN 0.898 nan 8.210 nan 0.000 0.424 21 G N -0.888 107.975 108.800 0.105 0.000 2.418 21 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 21 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 21 G C 1.477 176.224 174.900 -0.256 0.000 1.158 21 G CA 1.295 46.315 45.100 -0.133 0.000 0.771 21 G HN 0.538 nan 8.290 nan 0.000 0.545 22 H N 0.605 119.538 119.070 -0.228 0.000 2.321 22 H HA 0.147 4.703 4.556 -0.001 0.000 0.300 22 H C 2.933 177.806 175.328 -0.757 0.000 1.087 22 H CA 1.225 56.959 56.048 -0.523 0.000 1.319 22 H CB -0.067 29.515 29.762 -0.301 0.000 1.379 22 H HN 0.402 nan 8.280 nan 0.000 0.501 23 A N 0.606 123.334 122.820 -0.154 0.000 1.940 23 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 23 A C 2.109 179.689 177.584 -0.007 0.000 1.176 23 A CA 1.722 53.761 52.037 0.003 0.000 0.631 23 A CB -0.968 18.085 19.000 0.087 0.000 0.814 23 A HN 0.556 nan 8.150 nan 0.000 0.446 24 Y N 0.568 120.747 120.300 -0.201 0.000 2.128 24 Y HA -0.214 4.335 4.550 -0.001 0.000 0.284 24 Y C 2.291 178.049 175.900 -0.237 0.000 1.154 24 Y CA 2.146 60.115 58.100 -0.217 0.000 1.149 24 Y CB -0.553 37.738 38.460 -0.283 0.000 0.976 24 Y HN 0.541 nan 8.280 nan 0.000 0.505 25 E N -1.203 118.732 120.200 -0.442 0.000 2.072 25 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 25 E C 2.103 178.659 176.600 -0.074 0.000 0.985 25 E CA 1.526 57.680 56.400 -0.409 0.000 0.801 25 E CB -0.505 29.069 29.700 -0.209 0.000 0.750 25 E HN 0.714 nan 8.360 nan 0.000 0.452 26 Y N -0.014 120.320 120.300 0.057 0.000 2.200 26 Y HA -0.132 4.417 4.550 -0.001 0.000 0.290 26 Y C 2.330 178.316 175.900 0.143 0.000 1.137 26 Y CA 0.330 58.522 58.100 0.152 0.000 1.163 26 Y CB -0.027 38.542 38.460 0.182 0.000 0.988 26 Y HN 0.054 nan 8.280 nan 0.000 0.518 27 I N 0.093 120.787 120.570 0.207 0.000 2.202 27 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 27 I C 2.672 178.802 176.117 0.022 0.000 1.091 27 I CA 1.063 62.443 61.300 0.134 0.000 1.368 27 I CB -0.495 37.570 38.000 0.107 0.000 1.058 27 I HN 0.184 nan 8.210 nan 0.000 0.410 28 A N 0.373 123.116 122.820 -0.128 0.000 1.908 28 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 28 A C 2.383 179.844 177.584 -0.205 0.000 1.181 28 A CA 2.553 54.408 52.037 -0.304 0.000 0.627 28 A CB -1.140 17.558 19.000 -0.503 0.000 0.818 28 A HN 0.409 nan 8.150 nan 0.000 0.445 29 T N -0.467 114.050 114.554 -0.061 0.000 2.777 29 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 29 T C 1.667 176.275 174.700 -0.153 0.000 1.040 29 T CA 1.527 63.587 62.100 -0.067 0.000 1.141 29 T CB -0.402 68.509 68.868 0.072 0.000 0.868 29 T HN 0.625 nan 8.240 nan 0.000 0.444 30 D N 1.342 121.776 120.400 0.057 0.000 2.123 30 D HA -0.050 4.590 4.640 -0.001 0.000 0.196 30 D C 2.234 178.589 176.300 0.092 0.000 0.992 30 D CA 1.213 55.302 54.000 0.149 0.000 0.833 30 D CB -0.322 40.669 40.800 0.317 0.000 0.954 30 D HN 0.337 nan 8.370 nan 0.000 0.455 31 A N 0.044 122.923 122.820 0.097 0.000 1.908 31 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 31 A C 2.404 180.158 177.584 0.283 0.000 1.181 31 A CA 1.422 53.577 52.037 0.198 0.000 0.627 31 A CB -0.800 18.302 19.000 0.171 0.000 0.818 31 A HN 0.385 nan 8.150 nan 0.000 0.445 32 I N -0.346 120.312 120.570 0.147 0.000 2.252 32 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 32 I C 2.947 179.088 176.117 0.041 0.000 1.102 32 I CA 0.978 62.362 61.300 0.140 0.000 1.385 32 I CB -0.369 37.635 38.000 0.007 0.000 1.064 32 I HN 0.333 nan 8.210 nan 0.000 0.414 33 A N 0.986 123.783 122.820 -0.037 0.000 1.902 33 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 33 A C 2.428 180.029 177.584 0.029 0.000 1.181 33 A CA 1.520 53.533 52.037 -0.040 0.000 0.623 33 A CB -0.557 18.274 19.000 -0.283 0.000 0.818 33 A HN 0.303 nan 8.150 nan 0.000 0.443 34 R N -2.143 118.393 120.500 0.058 0.000 2.092 34 R HA -0.066 4.274 4.340 -0.001 0.000 0.231 34 R C 2.010 178.296 176.300 -0.024 0.000 1.119 34 R CA 1.425 57.548 56.100 0.037 0.000 0.970 34 R CB -0.470 29.872 30.300 0.070 0.000 0.864 34 R HN 0.596 nan 8.270 nan 0.000 0.440 35 F N 2.224 122.100 119.950 -0.123 0.000 2.095 35 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 35 F C 2.140 177.868 175.800 -0.121 0.000 1.104 35 F CA 1.588 59.493 58.000 -0.158 0.000 1.232 35 F CB 0.104 38.813 39.000 -0.485 0.000 0.987 35 F HN -0.208 nan 8.300 nan 0.000 0.475 36 K N 0.371 120.790 120.400 0.031 0.000 2.097 36 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 36 K C 2.175 178.791 176.600 0.026 0.000 1.049 36 K CA 1.293 57.510 56.287 -0.117 0.000 0.933 36 K CB -0.495 31.624 32.500 -0.635 0.000 0.717 36 K HN 0.367 nan 8.250 nan 0.000 0.442 37 R N 0.536 121.019 120.500 -0.029 0.000 2.073 37 R HA -0.030 4.309 4.340 -0.001 0.000 0.234 37 R C 2.439 178.634 176.300 -0.174 0.000 1.134 37 R CA 1.048 57.128 56.100 -0.034 0.000 0.952 37 R CB -0.377 29.907 30.300 -0.028 0.000 0.850 37 R HN 0.128 nan 8.270 nan 0.000 0.433 38 L N 0.204 121.184 121.223 -0.406 0.000 2.291 38 L HA -0.106 4.234 4.340 -0.001 0.000 0.214 38 L C 1.546 177.972 176.870 -0.740 0.000 1.120 38 L CA 0.708 55.071 54.840 -0.795 0.000 0.799 38 L CB -0.152 41.016 42.059 -1.484 0.000 0.925 38 L HN 0.068 nan 8.230 nan 0.000 0.446 39 D N -0.152 120.052 120.400 -0.326 0.000 2.340 39 D HA 0.085 4.724 4.640 -0.001 0.000 0.220 39 D C 1.336 177.649 176.300 0.022 0.000 1.039 39 D CA 0.788 54.819 54.000 0.051 0.000 0.866 39 D CB 0.397 41.339 40.800 0.237 0.000 0.913 39 D HN 0.246 nan 8.370 nan 0.000 0.523 40 G N -0.301 108.477 108.800 -0.036 0.000 2.141 40 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.195 40 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.195 40 G C -0.281 174.536 174.900 -0.139 0.000 1.012 40 G CA -0.332 44.708 45.100 -0.101 0.000 0.696 40 G HN 0.255 nan 8.290 nan 0.000 0.508 41 Y N 0.291 120.583 120.300 -0.013 0.000 2.376 41 Y HA 0.530 5.080 4.550 -0.001 0.000 0.325 41 Y C 0.543 176.504 175.900 0.102 0.000 1.199 41 Y CA -0.761 57.370 58.100 0.053 0.000 1.206 41 Y CB 1.243 39.730 38.460 0.045 0.000 1.229 41 Y HN 0.103 nan 8.280 nan 0.000 0.480 42 D N 2.062 122.652 120.400 0.317 0.000 2.402 42 D HA 0.212 4.851 4.640 -0.001 0.000 0.235 42 D C -1.197 175.381 176.300 0.463 0.000 1.226 42 D CA 0.119 54.311 54.000 0.319 0.000 0.918 42 D CB 0.197 41.151 40.800 0.255 0.000 1.043 42 D HN 0.189 nan 8.370 nan 0.000 0.506 43 V N 5.131 125.265 119.914 0.368 0.000 2.394 43 V HA 0.402 4.521 4.120 -0.001 0.000 0.282 43 V C 0.475 176.687 176.094 0.197 0.000 1.031 43 V CA -0.773 61.740 62.300 0.356 0.000 0.881 43 V CB 1.456 33.463 31.823 0.307 0.000 0.982 43 V HN 0.417 nan 8.190 nan 0.000 0.451 44 R N 3.699 124.225 120.500 0.043 0.000 2.445 44 R HA 0.480 4.820 4.340 -0.001 0.000 0.308 44 R C -1.851 174.625 176.300 0.292 0.000 0.961 44 R CA -0.600 55.447 56.100 -0.088 0.000 0.862 44 R CB 1.217 31.028 30.300 -0.815 0.000 1.144 44 R HN 0.643 nan 8.270 nan 0.000 0.447 45 Y N 5.766 126.158 120.300 0.155 0.000 2.332 45 Y HA 0.420 4.970 4.550 -0.000 0.000 0.326 45 Y C -1.974 174.058 175.900 0.219 0.000 0.978 45 Y CA -1.549 56.667 58.100 0.192 0.000 1.205 45 Y CB 1.096 39.668 38.460 0.187 0.000 1.131 45 Y HN 0.594 nan 8.280 nan 0.000 0.462 46 L N 5.540 127.040 121.223 0.461 0.000 2.329 46 L HA 0.843 5.182 4.340 -0.001 0.000 0.279 46 L C -0.396 176.512 176.870 0.064 0.000 1.014 46 L CA 0.110 55.077 54.840 0.212 0.000 0.814 46 L CB 2.114 44.371 42.059 0.330 0.000 1.257 46 L HN 0.770 nan 8.230 nan 0.000 0.424 47 T N 2.180 116.600 114.554 -0.224 0.000 2.731 47 T HA 0.899 5.248 4.350 -0.001 0.000 0.300 47 T C -0.550 173.652 174.700 -0.830 0.000 1.283 47 T CA 0.048 61.899 62.100 -0.415 0.000 1.005 47 T CB 1.305 69.866 68.868 -0.510 0.000 1.420 47 T HN 1.143 nan 8.240 nan 0.000 0.503 48 G N 0.617 108.765 108.800 -1.088 0.000 2.403 48 G HA2 0.410 4.370 3.960 -0.001 0.000 0.223 48 G HA3 0.410 4.370 3.960 -0.001 0.000 0.223 48 G C -0.774 173.539 174.900 -0.979 0.000 1.287 48 G CA 0.327 44.419 45.100 -1.679 0.000 0.982 48 G HN 1.503 nan 8.290 nan 0.000 0.471 49 T N -1.701 112.410 114.554 -0.739 0.000 2.900 49 T HA 0.626 4.976 4.350 -0.001 0.000 0.295 49 T C -1.837 172.561 174.700 -0.504 0.000 1.044 49 T CA -0.411 61.363 62.100 -0.544 0.000 0.995 49 T CB 2.593 71.240 68.868 -0.368 0.000 1.072 49 T HN 0.555 nan 8.240 nan 0.000 0.473 50 D N 2.046 122.142 120.400 -0.506 0.000 2.454 50 D HA 0.306 4.946 4.640 -0.001 0.000 0.225 50 D C 1.218 177.345 176.300 -0.288 0.000 1.081 50 D CA -0.774 52.928 54.000 -0.496 0.000 0.864 50 D CB 1.152 41.523 40.800 -0.715 0.000 1.040 50 D HN 0.497 nan 8.370 nan 0.000 0.517 51 V N 1.383 121.071 119.914 -0.377 0.000 3.590 51 V HA 0.268 4.388 4.120 -0.001 0.000 0.265 51 V C 0.608 176.597 176.094 -0.175 0.000 1.239 51 V CA 0.566 62.728 62.300 -0.230 0.000 1.117 51 V CB -0.853 30.848 31.823 -0.204 0.000 0.818 51 V HN 0.371 nan 8.190 nan 0.000 0.451 52 H N 0.749 119.653 119.070 -0.277 0.000 2.523 52 H HA 0.757 5.312 4.556 -0.001 0.000 0.317 52 H C 0.768 175.990 175.328 -0.177 0.000 1.511 52 H CA 0.227 55.915 56.048 -0.601 0.000 1.499 52 H CB 0.888 30.215 29.762 -0.726 0.000 1.742 52 H HN 0.605 nan 8.280 nan 0.000 0.750 53 G N -0.522 108.333 108.800 0.091 0.000 2.619 53 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.686 53 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.686 53 G C 0.188 175.113 174.900 0.041 0.000 1.256 53 G CA -0.256 44.919 45.100 0.125 0.000 0.826 53 G HN 0.607 nan 8.290 nan 0.000 0.619 54 Q N -0.345 119.286 119.800 -0.282 0.000 2.124 54 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 54 Q C 2.667 178.523 176.000 -0.240 0.000 0.977 54 Q CA 1.790 57.277 55.803 -0.528 0.000 0.850 54 Q CB -0.070 28.333 28.738 -0.559 0.000 0.901 54 Q HN 0.598 nan 8.270 nan 0.000 0.429 55 K N -0.083 120.198 120.400 -0.198 0.000 2.057 55 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 55 K C 1.999 178.533 176.600 -0.110 0.000 1.049 55 K CA 1.188 57.370 56.287 -0.175 0.000 0.931 55 K CB 0.083 32.406 32.500 -0.295 0.000 0.714 55 K HN 0.161 nan 8.250 nan 0.000 0.440 56 M N 0.295 119.860 119.600 -0.058 0.000 2.175 56 M HA -0.082 4.398 4.480 -0.001 0.000 0.264 56 M C 2.347 178.654 176.300 0.012 0.000 1.063 56 M CA 1.445 56.780 55.300 0.059 0.000 1.119 56 M CB -0.879 31.884 32.600 0.273 0.000 1.377 56 M HN 0.268 nan 8.290 nan 0.000 0.415 57 A N -0.144 122.694 122.820 0.029 0.000 1.930 57 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 57 A C 2.062 179.584 177.584 -0.104 0.000 1.175 57 A CA 1.514 53.496 52.037 -0.092 0.000 0.627 57 A CB -0.605 18.389 19.000 -0.010 0.000 0.815 57 A HN 0.546 nan 8.150 nan 0.000 0.443 58 E N -0.779 119.366 120.200 -0.093 0.000 2.106 58 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 58 E C 2.035 178.602 176.600 -0.055 0.000 0.984 58 E CA 1.531 57.886 56.400 -0.075 0.000 0.806 58 E CB -0.224 29.431 29.700 -0.074 0.000 0.750 58 E HN 0.620 nan 8.360 nan 0.000 0.458 59 T N 0.903 115.428 114.554 -0.048 0.000 2.746 59 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 59 T C 2.004 176.678 174.700 -0.043 0.000 1.039 59 T CA 1.174 63.256 62.100 -0.029 0.000 1.142 59 T CB -0.185 68.678 68.868 -0.008 0.000 0.866 59 T HN 0.220 nan 8.240 nan 0.000 0.444 60 A N 1.475 124.250 122.820 -0.076 0.000 1.898 60 A HA 0.216 4.535 4.320 -0.001 0.000 0.216 60 A C 2.640 180.172 177.584 -0.086 0.000 1.181 60 A CA 1.699 53.674 52.037 -0.103 0.000 0.620 60 A CB -1.053 17.832 19.000 -0.191 0.000 0.819 60 A HN 0.504 nan 8.150 nan 0.000 0.442 61 A N -0.443 122.329 122.820 -0.081 0.000 1.969 61 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 61 A C 2.115 179.675 177.584 -0.041 0.000 1.169 61 A CA 1.827 53.828 52.037 -0.060 0.000 0.635 61 A CB -0.385 18.583 19.000 -0.054 0.000 0.810 61 A HN 0.534 nan 8.150 nan 0.000 0.445 62 K N -0.391 119.988 120.400 -0.035 0.000 2.097 62 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 62 K C 1.988 178.577 176.600 -0.019 0.000 1.050 62 K CA 1.559 57.833 56.287 -0.022 0.000 0.938 62 K CB -0.102 32.389 32.500 -0.015 0.000 0.718 62 K HN 0.619 nan 8.250 nan 0.000 0.442 63 E N -1.069 119.116 120.200 -0.024 0.000 2.158 63 E HA -0.063 4.286 4.350 -0.001 0.000 0.191 63 E C 0.520 177.106 176.600 -0.024 0.000 0.982 63 E CA 0.855 57.243 56.400 -0.020 0.000 0.823 63 E CB 0.243 29.931 29.700 -0.020 0.000 0.766 63 E HN 0.525 nan 8.360 nan 0.000 0.468 64 G N 1.119 109.899 108.800 -0.034 0.000 2.131 64 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.201 64 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.201 64 G C 0.096 174.970 174.900 -0.042 0.000 1.000 64 G CA 0.269 45.349 45.100 -0.034 0.000 0.680 64 G HN 0.362 nan 8.290 nan 0.000 0.514 65 I N -2.568 117.969 120.570 -0.056 0.000 2.740 65 I HA 0.820 4.989 4.170 -0.001 0.000 0.303 65 I C -2.455 173.600 176.117 -0.104 0.000 1.044 65 I CA -3.299 57.962 61.300 -0.066 0.000 1.064 65 I CB 1.762 39.728 38.000 -0.056 0.000 1.249 65 I HN -0.153 nan 8.210 nan 0.000 0.433 66 P HA 0.123 nan 4.420 nan 0.000 0.269 66 P C 0.432 177.565 177.300 -0.277 0.000 1.209 66 P CA -0.071 62.923 63.100 -0.175 0.000 0.776 66 P CB 1.043 32.662 31.700 -0.135 0.000 0.876 67 A N 3.259 125.789 122.820 -0.483 0.000 1.908 67 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 67 A C 2.101 179.236 177.584 -0.750 0.000 1.181 67 A CA 2.193 53.739 52.037 -0.818 0.000 0.627 67 A CB -1.619 16.405 19.000 -1.626 0.000 0.818 67 A HN 0.562 nan 8.150 nan 0.000 0.445 68 A N -0.692 121.737 122.820 -0.651 0.000 2.015 68 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 68 A C 1.942 179.500 177.584 -0.043 0.000 1.163 68 A CA 2.018 53.958 52.037 -0.162 0.000 0.646 68 A CB -0.354 18.661 19.000 0.025 0.000 0.806 68 A HN 0.561 nan 8.150 nan 0.000 0.448 69 E N -0.205 119.937 120.200 -0.096 0.000 2.046 69 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 69 E C 1.811 178.391 176.600 -0.033 0.000 0.982 69 E CA 1.105 57.477 56.400 -0.048 0.000 0.800 69 E CB -0.383 29.283 29.700 -0.057 0.000 0.756 69 E HN 0.422 nan 8.360 nan 0.000 0.449 70 L N 0.270 121.456 121.223 -0.062 0.000 2.042 70 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 70 L C 2.216 179.097 176.870 0.019 0.000 1.076 70 L CA 2.247 57.070 54.840 -0.029 0.000 0.749 70 L CB -0.761 41.263 42.059 -0.057 0.000 0.893 70 L HN 0.204 nan 8.230 nan 0.000 0.432 71 A N -0.423 122.422 122.820 0.041 0.000 1.877 71 A HA -0.262 4.058 4.320 -0.001 0.000 0.216 71 A C 2.551 180.183 177.584 0.081 0.000 1.186 71 A CA 1.941 54.044 52.037 0.111 0.000 0.620 71 A CB -0.694 18.465 19.000 0.266 0.000 0.822 71 A HN 0.519 nan 8.150 nan 0.000 0.443 72 R N -0.776 119.765 120.500 0.069 0.000 2.075 72 R HA -0.095 4.245 4.340 -0.001 0.000 0.232 72 R C 2.503 178.826 176.300 0.037 0.000 1.126 72 R CA 1.426 57.557 56.100 0.051 0.000 0.963 72 R CB -0.258 30.067 30.300 0.042 0.000 0.858 72 R HN 0.566 nan 8.270 nan 0.000 0.435 73 R N 0.142 120.661 120.500 0.031 0.000 2.066 73 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 73 R C 1.515 177.844 176.300 0.047 0.000 1.131 73 R CA 1.815 57.930 56.100 0.026 0.000 0.955 73 R CB -0.153 30.156 30.300 0.016 0.000 0.851 73 R HN 0.218 nan 8.270 nan 0.000 0.432 74 N N 0.081 118.826 118.700 0.075 0.000 2.331 74 N HA -0.051 4.688 4.740 -0.001 0.000 0.180 74 N C 1.616 177.260 175.510 0.224 0.000 1.019 74 N CA 1.234 54.367 53.050 0.138 0.000 0.881 74 N CB -0.066 38.510 38.487 0.149 0.000 0.972 74 N HN 0.111 nan 8.380 nan 0.000 0.435 75 S N 0.602 116.389 115.700 0.145 0.000 2.406 75 S HA -0.067 4.403 4.470 -0.001 0.000 0.228 75 S C 1.128 175.780 174.600 0.087 0.000 1.020 75 S CA 0.750 59.047 58.200 0.161 0.000 0.965 75 S CB -0.138 63.130 63.200 0.113 0.000 0.798 75 S HN 0.291 nan 8.310 nan 0.000 0.488 76 D N 1.396 121.805 120.400 0.016 0.000 2.123 76 D HA -0.081 4.559 4.640 -0.001 0.000 0.196 76 D C 1.982 178.239 176.300 -0.073 0.000 0.992 76 D CA 0.828 54.787 54.000 -0.068 0.000 0.833 76 D CB -0.446 40.330 40.800 -0.039 0.000 0.954 76 D HN 0.218 nan 8.370 nan 0.000 0.455 77 V N 0.289 120.201 119.914 -0.003 0.000 2.343 77 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 77 V C 2.148 178.187 176.094 -0.091 0.000 1.051 77 V CA 1.220 63.492 62.300 -0.047 0.000 1.036 77 V CB -0.625 31.170 31.823 -0.047 0.000 0.654 77 V HN 0.083 nan 8.190 nan 0.000 0.451 78 F N 0.161 120.064 119.950 -0.079 0.000 2.186 78 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 78 F C 2.650 178.342 175.800 -0.179 0.000 1.090 78 F CA 2.048 60.023 58.000 -0.041 0.000 1.307 78 F CB -0.299 38.748 39.000 0.078 0.000 1.019 78 F HN 0.108 nan 8.300 nan 0.000 0.489 79 Q N -0.090 119.490 119.800 -0.367 0.000 2.123 79 Q HA -0.149 4.190 4.340 -0.001 0.000 0.199 79 Q C 2.350 178.161 176.000 -0.315 0.000 0.966 79 Q CA 0.996 56.279 55.803 -0.867 0.000 0.845 79 Q CB 0.088 28.040 28.738 -1.310 0.000 0.907 79 Q HN 0.124 nan 8.270 nan 0.000 0.439 80 R N 0.302 120.687 120.500 -0.192 0.000 2.096 80 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 80 R C 2.283 178.558 176.300 -0.042 0.000 1.127 80 R CA 0.751 56.796 56.100 -0.092 0.000 0.968 80 R CB -0.841 29.413 30.300 -0.076 0.000 0.861 80 R HN 0.312 nan 8.270 nan 0.000 0.440 81 L N 1.652 122.846 121.223 -0.047 0.000 2.027 81 L HA -0.151 4.188 4.340 -0.001 0.000 0.206 81 L C 2.192 179.107 176.870 0.074 0.000 1.074 81 L CA 1.756 56.597 54.840 0.003 0.000 0.745 81 L CB -0.423 41.620 42.059 -0.028 0.000 0.898 81 L HN 0.109 nan 8.230 nan 0.000 0.433 82 Q N -0.503 119.344 119.800 0.079 0.000 2.170 82 Q HA -0.226 4.113 4.340 -0.001 0.000 0.203 82 Q C 2.055 178.188 176.000 0.221 0.000 0.976 82 Q CA 1.823 57.721 55.803 0.159 0.000 0.858 82 Q CB -0.145 28.645 28.738 0.086 0.000 0.907 82 Q HN 0.681 nan 8.270 nan 0.000 0.433 83 E N 0.871 121.168 120.200 0.162 0.000 2.106 83 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 83 E C 1.871 178.510 176.600 0.065 0.000 0.984 83 E CA 0.765 57.224 56.400 0.098 0.000 0.806 83 E CB 0.031 29.760 29.700 0.047 0.000 0.750 83 E HN 0.147 nan 8.360 nan 0.000 0.458 84 K N 0.690 121.127 120.400 0.061 0.000 2.217 84 K HA -0.035 4.284 4.320 -0.001 0.000 0.202 84 K C 1.669 178.318 176.600 0.082 0.000 1.051 84 K CA 0.509 56.829 56.287 0.056 0.000 0.952 84 K CB 0.164 32.689 32.500 0.042 0.000 0.736 84 K HN 0.090 nan 8.250 nan 0.000 0.453 85 L N 0.789 122.081 121.223 0.114 0.000 2.599 85 L HA 0.023 4.362 4.340 -0.001 0.000 0.230 85 L C 0.249 177.204 176.870 0.142 0.000 1.141 85 L CA -0.156 54.770 54.840 0.143 0.000 0.877 85 L CB -0.360 41.815 42.059 0.194 0.000 1.009 85 L HN 0.312 nan 8.230 nan 0.000 0.447 86 N N 1.043 119.810 118.700 0.113 0.000 2.756 86 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 86 N C -0.477 175.103 175.510 0.118 0.000 1.062 86 N CA 0.320 53.423 53.050 0.088 0.000 0.696 86 N CB -0.816 37.719 38.487 0.081 0.000 0.946 86 N HN 0.056 nan 8.380 nan 0.000 0.548 87 I N 0.901 121.566 120.570 0.158 0.000 2.416 87 I HA 0.088 4.258 4.170 -0.001 0.000 0.288 87 I C 1.329 177.480 176.117 0.057 0.000 1.051 87 I CA -0.067 61.375 61.300 0.236 0.000 1.375 87 I CB 0.818 39.044 38.000 0.377 0.000 1.407 87 I HN 0.378 nan 8.210 nan 0.000 0.516 88 S N 6.219 122.002 115.700 0.138 0.000 2.699 88 S HA 0.179 4.649 4.470 -0.001 0.000 0.251 88 S C 0.127 174.718 174.600 -0.016 0.000 1.179 88 S CA -0.807 57.400 58.200 0.011 0.000 1.200 88 S CB -1.330 61.948 63.200 0.130 0.000 0.848 88 S HN 0.382 nan 8.310 nan 0.000 0.472 89 F N 0.259 120.066 119.950 -0.237 0.000 2.506 89 F HA 0.441 4.968 4.527 -0.001 0.000 0.351 89 F C 0.853 176.571 175.800 -0.136 0.000 1.136 89 F CA -0.953 56.741 58.000 -0.511 0.000 1.298 89 F CB 0.383 39.004 39.000 -0.632 0.000 1.145 89 F HN 0.002 nan 8.300 nan 0.000 0.593 90 D N 0.659 121.132 120.400 0.122 0.000 2.240 90 D HA -0.010 4.630 4.640 -0.001 0.000 0.206 90 D C 0.458 176.874 176.300 0.193 0.000 0.963 90 D CA 0.974 55.042 54.000 0.113 0.000 0.863 90 D CB 0.208 41.074 40.800 0.109 0.000 0.973 90 D HN 0.561 nan 8.370 nan 0.000 0.501 91 R N -0.127 120.541 120.500 0.280 0.000 2.548 91 R HA 0.191 4.531 4.340 -0.001 0.000 0.280 91 R C -1.864 174.534 176.300 0.164 0.000 1.061 91 R CA -0.587 55.666 56.100 0.255 0.000 0.915 91 R CB 1.213 31.597 30.300 0.139 0.000 1.210 91 R HN -0.220 nan 8.270 nan 0.000 0.442 92 F N 6.422 126.348 119.950 -0.040 0.000 2.377 92 F HA 0.379 4.905 4.527 -0.001 0.000 0.360 92 F C -0.203 175.481 175.800 -0.193 0.000 1.147 92 F CA -0.557 57.231 58.000 -0.353 0.000 1.170 92 F CB 0.386 39.098 39.000 -0.479 0.000 1.339 92 F HN 0.444 nan 8.300 nan 0.000 0.552 93 I N 6.595 126.948 120.570 -0.362 0.000 2.472 93 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 93 I C -0.582 175.330 176.117 -0.341 0.000 1.016 93 I CA -0.394 60.756 61.300 -0.250 0.000 1.348 93 I CB 0.357 38.225 38.000 -0.220 0.000 1.417 93 I HN 0.557 nan 8.210 nan 0.000 0.521 94 R N 3.799 124.172 120.500 -0.213 0.000 2.621 94 R HA 0.266 4.606 4.340 -0.001 0.000 0.292 94 R C 0.684 176.795 176.300 -0.315 0.000 0.969 94 R CA -0.426 55.530 56.100 -0.239 0.000 0.887 94 R CB 1.643 31.896 30.300 -0.079 0.000 1.180 94 R HN 0.711 nan 8.270 nan 0.000 0.450 95 T N -2.513 111.757 114.554 -0.474 0.000 3.098 95 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 95 T C 1.528 176.151 174.700 -0.128 0.000 1.145 95 T CA 1.259 63.004 62.100 -0.590 0.000 1.092 95 T CB -0.128 68.354 68.868 -0.643 0.000 0.908 95 T HN 0.572 nan 8.240 nan 0.000 0.526 96 S N 0.289 115.941 115.700 -0.079 0.000 2.528 96 S HA 0.069 4.539 4.470 -0.001 0.000 0.219 96 S C 0.319 175.045 174.600 0.210 0.000 0.985 96 S CA -0.472 57.843 58.200 0.192 0.000 0.914 96 S CB -0.312 62.956 63.200 0.113 0.000 0.776 96 S HN 0.379 nan 8.310 nan 0.000 0.526 97 D N 2.235 122.716 120.400 0.135 0.000 2.472 97 D HA 0.349 4.988 4.640 -0.001 0.000 0.237 97 D C 1.347 177.757 176.300 0.184 0.000 1.141 97 D CA 0.608 54.679 54.000 0.119 0.000 0.875 97 D CB 0.978 41.829 40.800 0.086 0.000 1.192 97 D HN 0.267 nan 8.370 nan 0.000 0.450 98 A N 2.981 125.845 122.820 0.073 0.000 1.902 98 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 98 A C 1.650 179.301 177.584 0.111 0.000 1.181 98 A CA 1.802 53.857 52.037 0.031 0.000 0.623 98 A CB -0.318 18.668 19.000 -0.024 0.000 0.818 98 A HN 0.689 nan 8.150 nan 0.000 0.443 99 D N -1.209 119.257 120.400 0.111 0.000 2.264 99 D HA -0.202 4.437 4.640 -0.001 0.000 0.208 99 D C 1.530 177.919 176.300 0.148 0.000 0.966 99 D CA 1.670 55.733 54.000 0.104 0.000 0.864 99 D CB -0.830 40.023 40.800 0.089 0.000 0.933 99 D HN 0.652 nan 8.370 nan 0.000 0.499 100 H N -0.989 118.147 119.070 0.111 0.000 2.428 100 H HA -0.046 4.510 4.556 -0.001 0.000 0.296 100 H C 1.387 176.767 175.328 0.087 0.000 1.062 100 H CA 1.268 57.369 56.048 0.087 0.000 1.350 100 H CB -0.261 29.527 29.762 0.044 0.000 1.403 100 H HN 0.026 nan 8.280 nan 0.000 0.533 101 Y N 1.141 121.431 120.300 -0.018 0.000 2.181 101 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 101 Y C 2.452 178.283 175.900 -0.115 0.000 1.146 101 Y CA 1.804 59.854 58.100 -0.084 0.000 1.164 101 Y CB -0.152 38.283 38.460 -0.041 0.000 0.982 101 Y HN 0.389 nan 8.280 nan 0.000 0.515 102 E N -0.583 119.663 120.200 0.076 0.000 2.077 102 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 102 E C 2.407 178.974 176.600 -0.055 0.000 0.989 102 E CA 1.032 57.427 56.400 -0.009 0.000 0.800 102 E CB -0.310 29.377 29.700 -0.021 0.000 0.746 102 E HN 0.456 nan 8.360 nan 0.000 0.452 103 A N 0.967 123.764 122.820 -0.039 0.000 1.898 103 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 103 A C 2.347 179.970 177.584 0.066 0.000 1.181 103 A CA 1.488 53.575 52.037 0.082 0.000 0.620 103 A CB -0.354 18.753 19.000 0.178 0.000 0.819 103 A HN 0.101 nan 8.150 nan 0.000 0.442 104 S N -0.198 115.391 115.700 -0.186 0.000 2.368 104 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 104 S C 1.936 176.504 174.600 -0.053 0.000 1.030 104 S CA 1.642 59.723 58.200 -0.198 0.000 0.999 104 S CB -0.204 62.754 63.200 -0.404 0.000 0.844 104 S HN 0.625 nan 8.310 nan 0.000 0.459 105 K N 1.290 121.645 120.400 -0.075 0.000 2.097 105 K HA 0.076 4.395 4.320 -0.001 0.000 0.205 105 K C 2.380 179.012 176.600 0.053 0.000 1.050 105 K CA 1.023 57.286 56.287 -0.040 0.000 0.938 105 K CB -0.266 32.188 32.500 -0.076 0.000 0.718 105 K HN 0.315 nan 8.250 nan 0.000 0.442 106 A N 1.479 124.324 122.820 0.042 0.000 1.898 106 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 106 A C 2.104 179.804 177.584 0.194 0.000 1.181 106 A CA 1.154 53.218 52.037 0.045 0.000 0.620 106 A CB -0.485 18.419 19.000 -0.160 0.000 0.819 106 A HN 0.314 nan 8.150 nan 0.000 0.442 107 I N -1.599 119.156 120.570 0.308 0.000 2.439 107 I HA -0.184 3.986 4.170 -0.001 0.000 0.251 107 I C 2.358 178.552 176.117 0.127 0.000 1.139 107 I CA 1.001 62.437 61.300 0.227 0.000 1.438 107 I CB -0.163 37.897 38.000 0.101 0.000 1.085 107 I HN 0.710 nan 8.210 nan 0.000 0.427 108 W N 2.172 123.443 121.300 -0.048 0.000 2.355 108 W HA -0.264 4.396 4.660 -0.000 0.000 0.309 108 W C 2.368 178.864 176.519 -0.039 0.000 1.206 108 W CA 1.745 59.040 57.345 -0.083 0.000 1.284 108 W CB -0.306 29.078 29.460 -0.127 0.000 1.145 108 W HN 0.126 nan 8.180 nan 0.000 0.502 109 K N 0.518 121.076 120.400 0.263 0.000 2.057 109 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 109 K C 2.288 178.942 176.600 0.089 0.000 1.049 109 K CA 1.459 57.845 56.287 0.165 0.000 0.931 109 K CB -0.221 32.345 32.500 0.110 0.000 0.714 109 K HN 0.043 nan 8.250 nan 0.000 0.440 110 R N -0.012 120.543 120.500 0.091 0.000 2.083 110 R HA -0.086 4.253 4.340 -0.001 0.000 0.237 110 R C 2.417 178.755 176.300 0.062 0.000 1.137 110 R CA 2.019 58.168 56.100 0.083 0.000 0.951 110 R CB -0.200 30.170 30.300 0.118 0.000 0.851 110 R HN 0.272 nan 8.270 nan 0.000 0.434 111 M N -0.468 119.145 119.600 0.021 0.000 2.254 111 M HA -0.059 4.420 4.480 -0.001 0.000 0.265 111 M C 2.429 178.721 176.300 -0.013 0.000 1.066 111 M CA 1.388 56.703 55.300 0.024 0.000 1.123 111 M CB -0.134 32.440 32.600 -0.043 0.000 1.388 111 M HN 0.237 nan 8.290 nan 0.000 0.425 112 A N 0.469 123.243 122.820 -0.076 0.000 1.898 112 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 112 A C 1.648 179.252 177.584 0.034 0.000 1.181 112 A CA 1.810 53.827 52.037 -0.034 0.000 0.620 112 A CB -0.603 18.402 19.000 0.008 0.000 0.819 112 A HN 0.337 nan 8.150 nan 0.000 0.442 113 D N 0.167 120.594 120.400 0.046 0.000 2.178 113 D HA 0.003 4.643 4.640 -0.001 0.000 0.202 113 D C 2.004 178.335 176.300 0.052 0.000 0.974 113 D CA 1.306 55.336 54.000 0.051 0.000 0.841 113 D CB -0.310 40.520 40.800 0.050 0.000 0.953 113 D HN 0.428 nan 8.370 nan 0.000 0.478 114 A N -0.202 122.655 122.820 0.063 0.000 2.119 114 A HA 0.299 4.619 4.320 -0.001 0.000 0.217 114 A C 1.815 179.436 177.584 0.061 0.000 1.153 114 A CA 1.375 53.457 52.037 0.074 0.000 0.692 114 A CB -0.312 18.756 19.000 0.113 0.000 0.799 114 A HN 0.287 nan 8.150 nan 0.000 0.458 115 G N -1.101 107.732 108.800 0.055 0.000 2.130 115 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 115 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 115 G C 0.107 175.036 174.900 0.049 0.000 0.999 115 G CA 0.391 45.519 45.100 0.047 0.000 0.686 115 G HN 0.410 nan 8.290 nan 0.000 0.515 116 D N -0.017 120.416 120.400 0.056 0.000 2.363 116 D HA 0.264 4.903 4.640 -0.001 0.000 0.214 116 D C 0.995 177.319 176.300 0.039 0.000 1.093 116 D CA 0.300 54.309 54.000 0.015 0.000 0.837 116 D CB 0.587 41.400 40.800 0.020 0.000 0.948 116 D HN 0.530 nan 8.370 nan 0.000 0.507 117 I N 1.268 121.882 120.570 0.074 0.000 2.436 117 I HA 0.269 4.439 4.170 -0.001 0.000 0.289 117 I C -0.944 175.324 176.117 0.252 0.000 1.010 117 I CA -1.197 60.141 61.300 0.063 0.000 1.098 117 I CB 1.479 39.356 38.000 -0.205 0.000 1.266 117 I HN -0.170 nan 8.210 nan 0.000 0.434 118 Y N 4.869 125.301 120.300 0.220 0.000 2.581 118 Y HA 0.755 5.305 4.550 -0.001 0.000 0.345 118 Y C -1.621 174.459 175.900 0.300 0.000 1.036 118 Y CA -1.642 56.601 58.100 0.239 0.000 1.042 118 Y CB 1.234 39.762 38.460 0.114 0.000 1.289 118 Y HN 0.415 nan 8.280 nan 0.000 0.471 119 L N 3.311 124.654 121.223 0.201 0.000 2.292 119 L HA 0.644 4.984 4.340 -0.001 0.000 0.284 119 L C -1.028 175.916 176.870 0.124 0.000 1.065 119 L CA 0.537 55.290 54.840 -0.145 0.000 0.806 119 L CB 0.759 42.569 42.059 -0.415 0.000 1.175 119 L HN 0.899 nan 8.230 nan 0.000 0.431 120 D N 2.668 123.178 120.400 0.183 0.000 2.692 120 D HA 0.562 5.202 4.640 -0.001 0.000 0.303 120 D C -1.401 175.093 176.300 0.323 0.000 1.278 120 D CA -0.133 53.999 54.000 0.219 0.000 0.852 120 D CB 2.001 42.893 40.800 0.152 0.000 1.375 120 D HN 0.689 nan 8.370 nan 0.000 0.453 121 A N 0.859 123.809 122.820 0.216 0.000 2.409 121 A HA 0.348 4.668 4.320 -0.001 0.000 0.267 121 A C -1.061 176.753 177.584 0.384 0.000 1.127 121 A CA 0.024 52.200 52.037 0.232 0.000 0.795 121 A CB -0.184 18.887 19.000 0.118 0.000 1.061 121 A HN 0.427 nan 8.150 nan 0.000 0.502 122 Y N 3.569 124.023 120.300 0.256 0.000 2.721 122 Y HA 0.397 4.946 4.550 -0.001 0.000 0.328 122 Y C 0.254 176.237 175.900 0.139 0.000 1.003 122 Y CA -0.508 57.755 58.100 0.272 0.000 1.275 122 Y CB 0.278 38.831 38.460 0.156 0.000 1.097 122 Y HN 0.700 nan 8.280 nan 0.000 0.514 162 Q N 2.600 122.453 119.800 0.088 0.000 2.349 162 Q HA 0.286 4.626 4.340 -0.001 0.000 0.254 162 Q C -0.189 175.851 176.000 0.066 0.000 0.980 162 Q CA -0.146 55.711 55.803 0.090 0.000 0.924 162 Q CB 1.330 30.100 28.738 0.054 0.000 1.209 162 Q HN 0.636 nan 8.270 nan 0.000 0.445 163 T N -1.093 113.478 114.554 0.028 0.000 2.930 163 T HA 0.599 4.949 4.350 -0.001 0.000 0.290 163 T C -0.274 174.251 174.700 -0.292 0.000 1.052 163 T CA -0.622 61.406 62.100 -0.122 0.000 1.017 163 T CB 0.811 69.455 68.868 -0.373 0.000 1.137 163 T HN 0.273 nan 8.240 nan 0.000 0.511 164 Y N 0.338 120.547 120.300 -0.152 0.000 2.336 164 Y HA 0.546 5.096 4.550 -0.001 0.000 0.331 164 Y C -0.142 175.501 175.900 -0.428 0.000 1.211 164 Y CA -0.519 57.479 58.100 -0.170 0.000 1.346 164 Y CB 0.625 39.092 38.460 0.012 0.000 1.271 164 Y HN 0.543 nan 8.280 nan 0.000 0.538 165 F N 2.496 122.292 119.950 -0.257 0.000 2.532 165 F HA 0.337 4.863 4.527 -0.001 0.000 0.321 165 F C -0.606 175.080 175.800 -0.189 0.000 1.089 165 F CA -1.151 56.644 58.000 -0.342 0.000 0.926 165 F CB 1.155 39.718 39.000 -0.729 0.000 1.168 165 F HN 0.288 nan 8.300 nan 0.000 0.459 166 F N 3.257 123.234 119.950 0.046 0.000 2.396 166 F HA 0.432 4.959 4.527 -0.001 0.000 0.343 166 F C 0.777 176.723 175.800 0.244 0.000 1.104 166 F CA -0.800 57.272 58.000 0.119 0.000 1.161 166 F CB 0.807 39.933 39.000 0.211 0.000 1.146 166 F HN 0.388 nan 8.300 nan 0.000 0.522 167 R N 6.681 126.836 120.500 -0.574 0.000 4.576 167 R HA 0.045 4.385 4.340 -0.001 0.000 0.185 167 R C 1.184 177.318 176.300 -0.277 0.000 1.837 167 R CA -0.159 55.779 56.100 -0.270 0.000 1.520 167 R CB -0.448 29.746 30.300 -0.178 0.000 1.403 167 R HN 0.713 nan 8.270 nan 0.000 0.831 168 L N 1.078 122.302 121.223 0.002 0.000 2.131 168 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 168 L C 2.185 179.179 176.870 0.207 0.000 1.092 168 L CA 1.999 57.010 54.840 0.286 0.000 0.759 168 L CB -0.285 42.003 42.059 0.381 0.000 0.903 168 L HN 0.375 nan 8.230 nan 0.000 0.435 169 S N -1.004 114.761 115.700 0.108 0.000 2.500 169 S HA -0.065 4.405 4.470 -0.001 0.000 0.239 169 S C 1.884 176.475 174.600 -0.015 0.000 0.989 169 S CA 0.684 58.911 58.200 0.044 0.000 0.951 169 S CB -0.702 62.509 63.200 0.018 0.000 0.759 169 S HN 0.473 nan 8.310 nan 0.000 0.523 170 A N -0.331 122.456 122.820 -0.055 0.000 2.178 170 A HA 0.361 4.680 4.320 -0.001 0.000 0.211 170 A C 1.260 178.629 177.584 -0.359 0.000 1.157 170 A CA 0.170 52.066 52.037 -0.234 0.000 0.780 170 A CB -0.441 18.345 19.000 -0.358 0.000 0.828 170 A HN 0.620 nan 8.150 nan 0.000 0.476 171 Y N -0.935 119.352 120.300 -0.023 0.000 2.467 171 Y HA 0.067 4.617 4.550 -0.001 0.000 0.250 171 Y C 2.286 178.176 175.900 -0.017 0.000 1.155 171 Y CA 0.508 58.607 58.100 -0.002 0.000 1.249 171 Y CB -0.171 38.326 38.460 0.062 0.000 1.146 171 Y HN 0.212 nan 8.280 nan 0.000 0.524 172 T N 0.106 114.709 114.554 0.081 0.000 2.597 172 T HA -0.228 4.122 4.350 -0.001 0.000 0.267 172 T C 1.230 175.928 174.700 -0.003 0.000 1.053 172 T CA 2.192 64.313 62.100 0.036 0.000 1.165 172 T CB -0.230 68.636 68.868 -0.002 0.000 0.863 172 T HN 0.291 nan 8.240 nan 0.000 0.427 173 D N 0.054 120.437 120.400 -0.028 0.000 2.183 173 D HA 0.004 4.644 4.640 -0.001 0.000 0.203 173 D C 2.229 178.492 176.300 -0.062 0.000 0.969 173 D CA 0.622 54.596 54.000 -0.044 0.000 0.842 173 D CB -0.289 40.482 40.800 -0.048 0.000 0.957 173 D HN 0.265 nan 8.370 nan 0.000 0.484 174 R N 0.147 120.619 120.500 -0.047 0.000 2.115 174 R HA 0.011 4.351 4.340 -0.001 0.000 0.230 174 R C 2.205 178.428 176.300 -0.128 0.000 1.111 174 R CA 0.518 56.590 56.100 -0.047 0.000 0.976 174 R CB -0.071 30.250 30.300 0.034 0.000 0.870 174 R HN 0.171 nan 8.270 nan 0.000 0.445 175 L N 0.166 121.298 121.223 -0.151 0.000 2.109 175 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 175 L C 2.199 178.616 176.870 -0.754 0.000 1.086 175 L CA 0.872 55.467 54.840 -0.408 0.000 0.760 175 L CB -0.220 41.724 42.059 -0.193 0.000 0.910 175 L HN 0.228 nan 8.230 nan 0.000 0.437 176 L N -0.477 120.550 121.223 -0.326 0.000 2.093 176 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 176 L C 2.827 179.607 176.870 -0.150 0.000 1.085 176 L CA 1.035 55.783 54.840 -0.153 0.000 0.755 176 L CB -0.664 41.394 42.059 -0.002 0.000 0.904 176 L HN 0.238 nan 8.230 nan 0.000 0.435 177 A N 0.019 122.744 122.820 -0.158 0.000 1.930 177 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 177 A C 2.200 179.707 177.584 -0.128 0.000 1.175 177 A CA 1.527 53.499 52.037 -0.107 0.000 0.627 177 A CB -0.583 18.367 19.000 -0.083 0.000 0.815 177 A HN 0.339 nan 8.150 nan 0.000 0.443 178 L N -0.916 120.151 121.223 -0.259 0.000 2.046 178 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 178 L C 2.295 179.105 176.870 -0.099 0.000 1.077 178 L CA 1.970 56.658 54.840 -0.253 0.000 0.747 178 L CB -0.871 40.882 42.059 -0.509 0.000 0.896 178 L HN 0.535 nan 8.230 nan 0.000 0.432 179 Y N -0.902 119.403 120.300 0.007 0.000 2.293 179 Y HA -0.187 4.362 4.550 -0.001 0.000 0.291 179 Y C 2.597 178.529 175.900 0.054 0.000 1.137 179 Y CA 0.687 58.829 58.100 0.070 0.000 1.202 179 Y CB -0.214 38.295 38.460 0.081 0.000 0.990 179 Y HN 0.300 nan 8.280 nan 0.000 0.537 180 E N 1.045 121.328 120.200 0.137 0.000 2.046 180 E HA -0.152 4.198 4.350 -0.001 0.000 0.190 180 E C 1.674 178.278 176.600 0.007 0.000 0.982 180 E CA 1.431 57.871 56.400 0.067 0.000 0.800 180 E CB -0.031 29.688 29.700 0.032 0.000 0.756 180 E HN 0.452 nan 8.360 nan 0.000 0.449 181 E N -0.983 119.191 120.200 -0.044 0.000 2.107 181 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 181 E C 0.149 176.531 176.600 -0.364 0.000 0.982 181 E CA 0.705 56.987 56.400 -0.196 0.000 0.809 181 E CB 0.098 29.671 29.700 -0.212 0.000 0.756 181 E HN 0.322 nan 8.360 nan 0.000 0.459 182 H N -0.135 118.961 119.070 0.044 0.000 2.423 182 H HA 0.132 4.688 4.556 -0.001 0.000 0.237 182 H C -1.937 173.490 175.328 0.166 0.000 1.391 182 H CA -1.655 54.444 56.048 0.086 0.000 1.453 182 H CB 1.035 30.835 29.762 0.064 0.000 1.484 182 H HN 0.124 nan 8.280 nan 0.000 0.505 183 P HA -0.150 nan 4.420 nan 0.000 0.223 183 P C 1.370 178.796 177.300 0.210 0.000 1.151 183 P CA 0.893 64.112 63.100 0.197 0.000 0.787 183 P CB 0.427 32.199 31.700 0.119 0.000 0.788 184 E N -0.376 119.955 120.200 0.218 0.000 2.478 184 E HA -0.163 4.187 4.350 -0.001 0.000 0.198 184 E C 1.637 178.369 176.600 0.220 0.000 1.046 184 E CA 0.299 56.814 56.400 0.191 0.000 0.870 184 E CB -1.214 28.584 29.700 0.163 0.000 0.818 184 E HN 0.194 nan 8.360 nan 0.000 0.527 185 F N 1.820 121.851 119.950 0.134 0.000 2.216 185 F HA 0.098 4.625 4.527 -0.001 0.000 0.300 185 F C 0.841 176.707 175.800 0.109 0.000 1.085 185 F CA 0.886 58.961 58.000 0.125 0.000 1.326 185 F CB 0.289 39.400 39.000 0.184 0.000 1.027 185 F HN -0.143 nan 8.300 nan 0.000 0.497 186 I N 0.154 120.775 120.570 0.084 0.000 2.466 186 I HA 0.521 4.691 4.170 -0.001 0.000 0.289 186 I C 0.139 176.233 176.117 -0.037 0.000 1.026 186 I CA -0.609 60.649 61.300 -0.070 0.000 1.078 186 I CB 1.522 39.473 38.000 -0.082 0.000 1.249 186 I HN -0.035 nan 8.210 nan 0.000 0.429 187 G N 5.795 114.539 108.800 -0.093 0.000 2.563 187 G HA2 0.757 4.716 3.960 -0.001 0.000 0.302 187 G HA3 0.757 4.716 3.960 -0.001 0.000 0.302 187 G C -3.129 171.342 174.900 -0.715 0.000 1.301 187 G CA -1.462 43.568 45.100 -0.116 0.000 0.965 187 G HN 0.247 nan 8.290 nan 0.000 0.480 188 P HA 0.208 nan 4.420 nan 0.000 0.275 188 P C -0.035 177.195 177.300 -0.117 0.000 1.266 188 P CA -0.342 62.649 63.100 -0.180 0.000 0.793 188 P CB 1.448 33.075 31.700 -0.121 0.000 1.074 189 D N 0.172 120.556 120.400 -0.028 0.000 2.149 189 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 189 D C 1.990 178.254 176.300 -0.059 0.000 1.001 189 D CA 2.111 56.096 54.000 -0.025 0.000 0.849 189 D CB -0.917 39.887 40.800 0.006 0.000 0.939 189 D HN 0.398 nan 8.370 nan 0.000 0.449 190 A N 1.086 123.861 122.820 -0.074 0.000 1.940 190 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 190 A C 2.150 179.664 177.584 -0.117 0.000 1.176 190 A CA 1.276 53.262 52.037 -0.085 0.000 0.631 190 A CB -0.236 18.713 19.000 -0.085 0.000 0.814 190 A HN 0.059 nan 8.150 nan 0.000 0.446 191 R N -0.699 119.704 120.500 -0.161 0.000 2.090 191 R HA -0.054 4.285 4.340 -0.001 0.000 0.228 191 R C 2.309 178.503 176.300 -0.177 0.000 1.110 191 R CA 1.362 57.347 56.100 -0.192 0.000 0.973 191 R CB -0.700 29.443 30.300 -0.262 0.000 0.869 191 R HN 0.685 nan 8.270 nan 0.000 0.440 192 R N 1.082 121.489 120.500 -0.154 0.000 2.073 192 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 192 R C 1.685 177.899 176.300 -0.144 0.000 1.134 192 R CA 1.480 57.486 56.100 -0.156 0.000 0.952 192 R CB -0.087 30.164 30.300 -0.081 0.000 0.850 192 R HN 0.172 nan 8.270 nan 0.000 0.433 193 N N 0.861 119.507 118.700 -0.091 0.000 2.223 193 N HA -0.173 4.566 4.740 -0.001 0.000 0.185 193 N C 1.413 176.887 175.510 -0.061 0.000 1.016 193 N CA 1.477 54.491 53.050 -0.059 0.000 0.863 193 N CB -0.115 38.347 38.487 -0.041 0.000 0.983 193 N HN 0.463 nan 8.380 nan 0.000 0.429 194 E N 0.254 120.403 120.200 -0.084 0.000 2.106 194 E HA -0.038 4.312 4.350 -0.001 0.000 0.192 194 E C 1.780 178.348 176.600 -0.054 0.000 0.984 194 E CA 0.458 56.814 56.400 -0.074 0.000 0.806 194 E CB 0.120 29.753 29.700 -0.112 0.000 0.750 194 E HN 0.227 nan 8.360 nan 0.000 0.458 195 I N 0.732 121.230 120.570 -0.119 0.000 2.202 195 I HA -0.189 3.981 4.170 -0.001 0.000 0.242 195 I C 2.416 178.491 176.117 -0.069 0.000 1.091 195 I CA 0.891 62.119 61.300 -0.120 0.000 1.368 195 I CB -1.014 36.798 38.000 -0.314 0.000 1.058 195 I HN 0.010 nan 8.210 nan 0.000 0.410 196 V N 0.533 120.364 119.914 -0.139 0.000 2.282 196 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 196 V C 2.797 178.927 176.094 0.060 0.000 1.057 196 V CA 2.315 64.620 62.300 0.008 0.000 1.032 196 V CB -0.817 31.020 31.823 0.022 0.000 0.645 196 V HN 0.446 nan 8.190 nan 0.000 0.447 197 S N -0.911 114.813 115.700 0.042 0.000 2.382 197 S HA -0.209 4.261 4.470 -0.001 0.000 0.228 197 S C 1.884 176.538 174.600 0.089 0.000 1.027 197 S CA 1.888 60.120 58.200 0.052 0.000 0.991 197 S CB -0.425 62.798 63.200 0.037 0.000 0.823 197 S HN 0.589 nan 8.310 nan 0.000 0.469 198 F N 1.993 121.923 119.950 -0.033 0.000 2.146 198 F HA 0.034 4.561 4.527 -0.001 0.000 0.298 198 F C 1.997 177.806 175.800 0.014 0.000 1.096 198 F CA 1.343 59.328 58.000 -0.026 0.000 1.275 198 F CB -0.574 38.387 39.000 -0.065 0.000 1.008 198 F HN 0.069 nan 8.300 nan 0.000 0.480 199 V N -0.545 119.315 119.914 -0.090 0.000 2.548 199 V HA -0.210 3.910 4.120 -0.001 0.000 0.249 199 V C 2.425 178.464 176.094 -0.092 0.000 1.055 199 V CA 1.825 64.051 62.300 -0.124 0.000 1.065 199 V CB -0.937 30.989 31.823 0.173 0.000 0.681 199 V HN 0.332 nan 8.190 nan 0.000 0.462 200 S N 0.966 116.650 115.700 -0.027 0.000 2.419 200 S HA -0.111 4.358 4.470 -0.001 0.000 0.233 200 S C 1.904 176.472 174.600 -0.054 0.000 1.016 200 S CA 1.264 59.453 58.200 -0.018 0.000 0.974 200 S CB -0.433 62.773 63.200 0.011 0.000 0.786 200 S HN 0.703 nan 8.310 nan 0.000 0.492 201 G N 0.585 109.328 108.800 -0.095 0.000 2.956 201 G HA2 0.434 4.394 3.960 -0.001 0.000 0.207 201 G HA3 0.434 4.394 3.960 -0.001 0.000 0.207 201 G C 0.581 175.408 174.900 -0.120 0.000 1.162 201 G CA 0.179 45.222 45.100 -0.095 0.000 0.796 201 G HN 0.816 nan 8.290 nan 0.000 0.527 202 G N -0.878 107.838 108.800 -0.141 0.000 2.777 202 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.686 202 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.686 202 G C -0.643 174.156 174.900 -0.170 0.000 1.177 202 G CA -0.702 44.327 45.100 -0.119 0.000 0.775 202 G HN 0.502 nan 8.290 nan 0.000 0.613 203 L N 2.211 123.372 121.223 -0.103 0.000 2.334 203 L HA 0.584 4.923 4.340 -0.001 0.000 0.276 203 L C 0.593 177.474 176.870 0.018 0.000 1.014 203 L CA -1.215 53.587 54.840 -0.064 0.000 0.815 203 L CB 1.753 43.816 42.059 0.006 0.000 1.268 203 L HN 0.446 nan 8.230 nan 0.000 0.428 204 K N 1.166 121.606 120.400 0.066 0.000 2.087 204 K HA 0.308 4.628 4.320 -0.001 0.000 0.255 204 K C -0.968 175.727 176.600 0.157 0.000 0.988 204 K CA -0.904 55.443 56.287 0.100 0.000 0.915 204 K CB 1.121 33.691 32.500 0.117 0.000 1.043 204 K HN 0.401 nan 8.250 nan 0.000 0.457 205 D N 1.275 121.774 120.400 0.165 0.000 2.399 205 D HA 0.063 4.703 4.640 -0.001 0.000 0.241 205 D C -0.327 176.185 176.300 0.352 0.000 1.133 205 D CA -0.156 53.993 54.000 0.248 0.000 0.890 205 D CB 0.504 41.449 40.800 0.242 0.000 1.201 205 D HN 0.130 nan 8.370 nan 0.000 0.432 206 L N 1.477 122.906 121.223 0.342 0.000 2.287 206 L HA 0.247 4.586 4.340 -0.001 0.000 0.287 206 L C -0.049 176.845 176.870 0.040 0.000 1.022 206 L CA -0.389 54.556 54.840 0.176 0.000 0.814 206 L CB 1.615 43.657 42.059 -0.029 0.000 1.217 206 L HN 0.210 nan 8.230 nan 0.000 0.420 207 S N 5.173 120.689 115.700 -0.307 0.000 2.515 207 S HA 0.216 4.685 4.470 -0.001 0.000 0.285 207 S C 0.879 175.158 174.600 -0.535 0.000 1.265 207 S CA -0.079 57.571 58.200 -0.916 0.000 1.079 207 S CB -0.136 62.273 63.200 -1.318 0.000 0.877 207 S HN 0.619 nan 8.310 nan 0.000 0.493 208 I N 2.471 122.858 120.570 -0.305 0.000 4.050 208 I HA 0.401 4.570 4.170 -0.001 0.000 0.327 208 I C 0.112 176.392 176.117 0.270 0.000 1.473 208 I CA -0.615 60.724 61.300 0.065 0.000 1.124 208 I CB 0.148 38.185 38.000 0.062 0.000 1.129 208 I HN 0.501 nan 8.210 nan 0.000 0.428 209 S N 0.676 116.432 115.700 0.094 0.000 2.618 209 S HA 0.743 5.212 4.470 -0.001 0.000 0.277 209 S C -0.755 173.837 174.600 -0.013 0.000 1.138 209 S CA -0.842 57.450 58.200 0.152 0.000 0.844 209 S CB 2.713 66.155 63.200 0.402 0.000 1.127 209 S HN 0.210 nan 8.310 nan 0.000 0.474 210 R N 0.514 120.966 120.500 -0.080 0.000 2.725 210 R HA 0.609 4.949 4.340 -0.001 0.000 0.277 210 R C 0.092 176.197 176.300 -0.325 0.000 0.987 210 R CA -0.276 55.715 56.100 -0.182 0.000 0.901 210 R CB 1.425 31.609 30.300 -0.193 0.000 1.207 210 R HN 1.018 nan 8.270 nan 0.000 0.463 211 T N -4.625 109.770 114.554 -0.264 0.000 2.975 211 T HA -0.035 4.315 4.350 -0.001 0.000 0.261 211 T C 1.249 175.870 174.700 -0.131 0.000 0.984 211 T CA 0.516 62.438 62.100 -0.296 0.000 0.911 211 T CB 0.158 68.809 68.868 -0.361 0.000 1.127 211 T HN 0.571 nan 8.240 nan 0.000 0.514 212 T N 0.493 115.050 114.554 0.006 0.000 3.085 212 T HA 0.330 4.680 4.350 -0.001 0.000 0.263 212 T C 0.320 175.175 174.700 0.258 0.000 1.127 212 T CA -0.219 61.967 62.100 0.142 0.000 1.103 212 T CB -0.828 68.165 68.868 0.208 0.000 0.921 212 T HN 0.679 nan 8.240 nan 0.000 0.510 213 F N -0.008 119.953 119.950 0.017 0.000 2.685 213 F HA 0.674 5.201 4.527 -0.001 0.000 0.315 213 F C -0.913 174.915 175.800 0.047 0.000 1.126 213 F CA -1.192 56.835 58.000 0.046 0.000 0.950 213 F CB 1.030 40.077 39.000 0.078 0.000 1.360 213 F HN -0.070 nan 8.300 nan 0.000 0.469 214 D N -0.887 119.576 120.400 0.105 0.000 2.563 214 D HA 0.011 4.651 4.640 -0.001 0.000 0.237 214 D C -0.604 175.807 176.300 0.184 0.000 1.282 214 D CA 0.036 54.034 54.000 -0.004 0.000 0.816 214 D CB -0.306 40.513 40.800 0.031 0.000 1.066 214 D HN 0.733 nan 8.370 nan 0.000 0.501 215 W N 1.945 123.358 121.300 0.189 0.000 2.290 215 W HA 0.467 5.127 4.660 -0.000 0.000 0.408 215 W C -0.485 176.093 176.519 0.098 0.000 0.966 215 W CA 0.087 57.556 57.345 0.207 0.000 1.579 215 W CB -0.107 29.526 29.460 0.289 0.000 1.662 215 W HN 0.135 nan 8.180 nan 0.000 0.341 216 G N 1.766 110.253 108.800 -0.521 0.000 2.316 216 G HA2 0.169 4.129 3.960 -0.001 0.000 0.296 216 G HA3 0.169 4.129 3.960 -0.001 0.000 0.296 216 G C -1.634 172.758 174.900 -0.847 0.000 1.399 216 G CA -1.131 43.387 45.100 -0.970 0.000 0.833 216 G HN 0.086 nan 8.290 nan 0.000 0.565 217 V N 1.950 121.315 119.914 -0.914 0.000 2.479 217 V HA 0.290 4.410 4.120 -0.001 0.000 0.281 217 V C -1.755 174.049 176.094 -0.483 0.000 1.031 217 V CA -0.628 61.213 62.300 -0.766 0.000 1.038 217 V CB 0.955 32.293 31.823 -0.809 0.000 0.981 217 V HN 0.524 nan 8.190 nan 0.000 0.478 218 P HA 0.132 nan 4.420 nan 0.000 0.271 218 P C -0.308 176.762 177.300 -0.383 0.000 1.216 218 P CA -0.167 62.772 63.100 -0.269 0.000 0.771 218 P CB 0.525 32.145 31.700 -0.135 0.000 0.864 219 V N 6.684 126.324 119.914 -0.457 0.000 2.529 219 V HA 0.074 4.193 4.120 -0.001 0.000 0.292 219 V C -1.829 174.002 176.094 -0.439 0.000 1.028 219 V CA -1.207 60.654 62.300 -0.731 0.000 1.074 219 V CB -0.025 31.328 31.823 -0.782 0.000 0.958 219 V HN 0.561 nan 8.190 nan 0.000 0.481 220 P HA 0.063 nan 4.420 nan 0.000 0.262 220 P C 0.318 177.500 177.300 -0.196 0.000 1.182 220 P CA 0.473 63.432 63.100 -0.234 0.000 0.761 220 P CB 0.193 31.798 31.700 -0.160 0.000 0.795 221 D N 0.116 120.388 120.400 -0.213 0.000 2.978 221 D HA -0.216 4.424 4.640 -0.001 0.000 0.205 221 D C -0.266 175.681 176.300 -0.588 0.000 1.093 221 D CA 1.492 55.279 54.000 -0.354 0.000 1.006 221 D CB -1.542 39.027 40.800 -0.384 0.000 1.116 221 D HN 0.699 nan 8.370 nan 0.000 0.419 222 H N -1.012 118.010 119.070 -0.079 0.000 2.488 222 H HA 0.214 4.770 4.556 -0.001 0.000 0.237 222 H C -1.781 173.547 175.328 0.001 0.000 1.395 222 H CA -1.180 54.865 56.048 -0.005 0.000 1.491 222 H CB 1.159 30.922 29.762 0.001 0.000 1.567 222 H HN -0.059 nan 8.280 nan 0.000 0.508 223 P HA -0.146 nan 4.420 nan 0.000 0.230 223 P C 0.700 178.015 177.300 0.026 0.000 1.158 223 P CA 0.958 64.062 63.100 0.008 0.000 0.769 223 P CB 0.511 32.206 31.700 -0.008 0.000 0.807 224 D N -2.037 118.419 120.400 0.093 0.000 2.347 224 D HA -0.102 4.537 4.640 -0.001 0.000 0.215 224 D C 0.462 176.722 176.300 -0.067 0.000 0.976 224 D CA 0.506 54.524 54.000 0.031 0.000 0.884 224 D CB -0.739 40.094 40.800 0.056 0.000 0.915 224 D HN 0.289 nan 8.370 nan 0.000 0.526 225 H N 0.368 119.416 119.070 -0.038 0.000 2.457 225 H HA 0.410 4.965 4.556 -0.001 0.000 0.335 225 H C -0.127 175.070 175.328 -0.220 0.000 1.115 225 H CA -0.905 55.087 56.048 -0.093 0.000 1.219 225 H CB 2.641 32.414 29.762 0.019 0.000 1.471 225 H HN -0.088 nan 8.280 nan 0.000 0.491 226 V N 0.989 120.777 119.914 -0.210 0.000 2.667 226 V HA 0.427 4.547 4.120 -0.001 0.000 0.308 226 V C 0.456 176.378 176.094 -0.286 0.000 1.048 226 V CA -1.175 60.933 62.300 -0.319 0.000 0.928 226 V CB 1.739 33.309 31.823 -0.423 0.000 1.004 226 V HN 0.658 nan 8.190 nan 0.000 0.444 227 M N 3.662 123.055 119.600 -0.344 0.000 2.239 227 M HA 0.235 4.714 4.480 -0.001 0.000 0.348 227 M C -0.304 175.987 176.300 -0.015 0.000 1.239 227 M CA -0.079 55.105 55.300 -0.193 0.000 1.114 227 M CB 0.140 32.595 32.600 -0.242 0.000 1.641 227 M HN 0.863 nan 8.290 nan 0.000 0.453 228 Y N 2.894 123.203 120.300 0.016 0.000 2.721 228 Y HA -0.047 4.502 4.550 -0.001 0.000 0.329 228 Y C 0.976 176.922 175.900 0.077 0.000 1.211 228 Y CA 0.439 58.583 58.100 0.073 0.000 1.512 228 Y CB 0.421 38.949 38.460 0.113 0.000 1.249 228 Y HN 0.545 nan 8.280 nan 0.000 0.549 229 V N 7.805 127.579 119.914 -0.234 0.000 2.370 229 V HA -0.344 3.775 4.120 -0.001 0.000 0.252 229 V C 1.582 177.372 176.094 -0.507 0.000 1.068 229 V CA 2.494 64.592 62.300 -0.337 0.000 1.061 229 V CB -0.632 31.038 31.823 -0.255 0.000 0.656 229 V HN 0.964 nan 8.190 nan 0.000 0.455 230 W N -0.794 120.036 121.300 -0.784 0.000 2.402 230 W HA -0.062 4.597 4.660 -0.000 0.000 0.286 230 W C 2.378 178.762 176.519 -0.225 0.000 1.221 230 W CA 1.594 58.635 57.345 -0.507 0.000 1.257 230 W CB -0.406 28.771 29.460 -0.472 0.000 1.120 230 W HN 0.083 nan 8.180 nan 0.000 0.551 231 V N 0.654 120.594 119.914 0.045 0.000 2.295 231 V HA -0.344 3.776 4.120 -0.001 0.000 0.246 231 V C 1.940 177.979 176.094 -0.091 0.000 1.049 231 V CA 2.412 64.682 62.300 -0.050 0.000 1.024 231 V CB -1.120 30.651 31.823 -0.086 0.000 0.648 231 V HN 0.213 nan 8.190 nan 0.000 0.447 232 D N 0.755 121.089 120.400 -0.110 0.000 2.117 232 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 232 D C 2.018 178.279 176.300 -0.065 0.000 0.987 232 D CA 1.733 55.670 54.000 -0.105 0.000 0.829 232 D CB -0.225 40.497 40.800 -0.130 0.000 0.961 232 D HN 0.348 nan 8.370 nan 0.000 0.460 233 A N 0.360 123.034 122.820 -0.242 0.000 1.877 233 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 233 A C 2.500 179.774 177.584 -0.517 0.000 1.186 233 A CA 1.417 53.192 52.037 -0.437 0.000 0.620 233 A CB -1.037 17.539 19.000 -0.707 0.000 0.822 233 A HN 0.382 nan 8.150 nan 0.000 0.443 234 L N -0.426 120.526 121.223 -0.452 0.000 2.191 234 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 234 L C 2.440 178.795 176.870 -0.858 0.000 1.103 234 L CA 1.502 55.865 54.840 -0.795 0.000 0.769 234 L CB -0.631 41.087 42.059 -0.569 0.000 0.908 234 L HN 0.338 nan 8.230 nan 0.000 0.438 235 T N -0.584 113.775 114.554 -0.325 0.000 3.007 235 T HA -0.128 4.221 4.350 -0.001 0.000 0.270 235 T C 1.466 176.161 174.700 -0.008 0.000 1.107 235 T CA 1.253 63.301 62.100 -0.086 0.000 1.118 235 T CB -0.561 68.252 68.868 -0.092 0.000 0.889 235 T HN 0.589 nan 8.240 nan 0.000 0.506 236 N N 0.616 119.263 118.700 -0.088 0.000 2.149 236 N HA -0.221 4.519 4.740 -0.001 0.000 0.188 236 N C 1.401 176.906 175.510 -0.009 0.000 1.019 236 N CA 1.380 54.369 53.050 -0.101 0.000 0.857 236 N CB -0.649 37.564 38.487 -0.456 0.000 0.997 236 N HN 0.323 nan 8.380 nan 0.000 0.426 237 Y N 0.414 120.759 120.300 0.075 0.000 2.274 237 Y HA -0.003 4.547 4.550 -0.000 0.000 0.290 237 Y C 2.064 178.178 175.900 0.357 0.000 1.145 237 Y CA 0.571 58.855 58.100 0.307 0.000 1.203 237 Y CB -0.503 38.217 38.460 0.434 0.000 0.984 237 Y HN 0.126 nan 8.280 nan 0.000 0.533 238 L N -1.212 120.148 121.223 0.228 0.000 2.095 238 L HA -0.139 4.200 4.340 -0.001 0.000 0.204 238 L C 2.273 179.286 176.870 0.238 0.000 1.080 238 L CA 1.455 56.286 54.840 -0.014 0.000 0.759 238 L CB -0.824 41.015 42.059 -0.367 0.000 0.914 238 L HN 0.132 nan 8.230 nan 0.000 0.439 239 T N -0.276 114.427 114.554 0.248 0.000 2.720 239 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 239 T C 1.813 176.658 174.700 0.241 0.000 1.037 239 T CA 1.393 63.655 62.100 0.270 0.000 1.144 239 T CB -0.661 68.399 68.868 0.320 0.000 0.864 239 T HN 0.545 nan 8.240 nan 0.000 0.444 240 G N 1.173 110.125 108.800 0.253 0.000 2.498 240 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.219 240 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.219 240 G C 1.277 176.273 174.900 0.160 0.000 1.119 240 G CA 1.093 46.331 45.100 0.229 0.000 0.766 240 G HN 0.614 nan 8.290 nan 0.000 0.552 241 V N -4.070 115.956 119.914 0.187 0.000 3.159 241 V HA 0.696 4.815 4.120 -0.001 0.000 0.333 241 V C 1.246 177.540 176.094 0.334 0.000 1.424 241 V CA 0.272 62.667 62.300 0.159 0.000 1.125 241 V CB -0.245 31.579 31.823 0.003 0.000 1.075 241 V HN 0.843 nan 8.190 nan 0.000 0.482 242 G N 0.196 109.174 108.800 0.296 0.000 2.201 242 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.212 242 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.212 242 G C -0.124 174.875 174.900 0.165 0.000 0.994 242 G CA -0.044 45.196 45.100 0.234 0.000 0.644 242 G HN 0.582 nan 8.290 nan 0.000 0.508 243 F N 3.604 123.596 119.950 0.072 0.000 2.629 243 F HA 0.388 4.914 4.527 -0.001 0.000 0.377 243 F C -0.172 175.580 175.800 -0.080 0.000 1.101 243 F CA -0.426 57.498 58.000 -0.127 0.000 1.301 243 F CB 1.027 39.988 39.000 -0.064 0.000 1.062 243 F HN -0.021 nan 8.300 nan 0.000 0.583 244 P HA -0.078 nan 4.420 nan 0.000 0.245 244 P C -0.290 176.531 177.300 -0.799 0.000 1.212 244 P CA 0.425 62.712 63.100 -1.355 0.000 0.774 244 P CB -0.076 31.083 31.700 -0.901 0.000 0.999 245 D N 0.698 120.836 120.400 -0.436 0.000 2.498 245 D HA 0.001 4.640 4.640 -0.001 0.000 0.229 245 D C 1.207 177.309 176.300 -0.330 0.000 1.188 245 D CA 0.271 54.101 54.000 -0.284 0.000 1.028 245 D CB -0.302 40.422 40.800 -0.126 0.000 1.087 245 D HN -0.122 nan 8.370 nan 0.000 0.510 246 T N 1.519 115.793 114.554 -0.467 0.000 3.051 246 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 246 T C 1.282 175.941 174.700 -0.068 0.000 1.127 246 T CA 0.974 62.744 62.100 -0.551 0.000 1.107 246 T CB 0.172 68.791 68.868 -0.416 0.000 0.898 246 T HN 0.175 nan 8.240 nan 0.000 0.517 247 E N 1.053 121.229 120.200 -0.039 0.000 2.476 247 E HA 0.193 4.542 4.350 -0.001 0.000 0.199 247 E C 0.733 177.374 176.600 0.069 0.000 1.021 247 E CA -0.137 56.286 56.400 0.039 0.000 0.907 247 E CB 0.325 30.029 29.700 0.006 0.000 0.974 247 E HN 0.589 nan 8.360 nan 0.000 0.489 248 S N 0.112 115.858 115.700 0.078 0.000 2.584 248 S HA 0.061 4.530 4.470 -0.001 0.000 0.270 248 S C 1.142 175.823 174.600 0.136 0.000 1.346 248 S CA -0.524 57.734 58.200 0.098 0.000 1.018 248 S CB 0.987 64.248 63.200 0.102 0.000 0.899 248 S HN 0.031 nan 8.310 nan 0.000 0.542 249 E N 1.556 121.817 120.200 0.101 0.000 2.085 249 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 249 E C 2.235 178.883 176.600 0.081 0.000 0.994 249 E CA 1.539 57.984 56.400 0.076 0.000 0.801 249 E CB -0.559 29.174 29.700 0.055 0.000 0.743 249 E HN 0.734 nan 8.360 nan 0.000 0.453 250 S N 0.490 116.285 115.700 0.158 0.000 2.368 250 S HA -0.108 4.362 4.470 -0.001 0.000 0.224 250 S C 1.673 176.435 174.600 0.271 0.000 1.029 250 S CA 0.747 59.097 58.200 0.250 0.000 0.988 250 S CB -0.319 63.059 63.200 0.296 0.000 0.838 250 S HN 0.241 nan 8.310 nan 0.000 0.462 251 F N 2.320 122.359 119.950 0.149 0.000 2.163 251 F HA 0.028 4.554 4.527 -0.001 0.000 0.297 251 F C 2.355 178.268 175.800 0.189 0.000 1.094 251 F CA 1.118 59.232 58.000 0.191 0.000 1.290 251 F CB -0.046 39.056 39.000 0.170 0.000 1.017 251 F HN -0.012 nan 8.300 nan 0.000 0.483 252 R N 0.024 120.688 120.500 0.273 0.000 2.115 252 R HA -0.129 4.211 4.340 -0.001 0.000 0.230 252 R C 2.226 178.539 176.300 0.022 0.000 1.111 252 R CA 1.637 57.835 56.100 0.165 0.000 0.976 252 R CB -0.227 30.159 30.300 0.143 0.000 0.870 252 R HN 0.413 nan 8.270 nan 0.000 0.445 253 R N -1.426 119.022 120.500 -0.086 0.000 2.146 253 R HA 0.029 4.368 4.340 -0.001 0.000 0.206 253 R C 1.334 177.493 176.300 -0.236 0.000 1.049 253 R CA 0.811 56.774 56.100 -0.228 0.000 1.029 253 R CB -0.406 29.650 30.300 -0.407 0.000 0.949 253 R HN 0.178 nan 8.270 nan 0.000 0.471 254 Y N -0.464 119.824 120.300 -0.019 0.000 2.301 254 Y HA 0.107 4.656 4.550 -0.001 0.000 0.295 254 Y C 1.027 176.906 175.900 -0.034 0.000 1.119 254 Y CA -0.522 57.538 58.100 -0.067 0.000 1.162 254 Y CB 0.122 38.428 38.460 -0.257 0.000 1.046 254 Y HN 0.059 nan 8.280 nan 0.000 0.538 255 W N 5.284 126.475 121.300 -0.181 0.000 2.238 255 W HA 0.177 4.837 4.660 -0.000 0.000 0.321 255 W C -2.508 173.903 176.519 -0.180 0.000 1.293 255 W CA -2.013 55.176 57.345 -0.260 0.000 1.204 255 W CB 0.909 29.869 29.460 -0.834 0.000 1.167 255 W HN -0.083 nan 8.180 nan 0.000 0.553 256 P HA 0.200 nan 4.420 nan 0.000 0.277 256 P C -0.779 176.047 177.300 -0.789 0.000 1.240 256 P CA -0.254 61.971 63.100 -1.459 0.000 0.798 256 P CB 0.909 32.011 31.700 -0.997 0.000 0.979 257 A N 2.439 124.684 122.820 -0.958 0.000 2.540 257 A HA 0.006 4.325 4.320 -0.001 0.000 0.239 257 A C 0.838 178.083 177.584 -0.565 0.000 1.061 257 A CA 0.231 51.949 52.037 -0.531 0.000 0.758 257 A CB -0.590 17.951 19.000 -0.766 0.000 0.991 257 A HN 0.544 nan 8.150 nan 0.000 0.502 258 D N -0.089 119.993 120.400 -0.531 0.000 2.162 258 D HA 0.175 4.815 4.640 -0.001 0.000 0.203 258 D C -0.008 176.010 176.300 -0.469 0.000 0.967 258 D CA 1.209 54.917 54.000 -0.487 0.000 0.840 258 D CB 0.096 40.492 40.800 -0.673 0.000 0.972 258 D HN 0.320 nan 8.370 nan 0.000 0.482 259 L N 0.355 121.215 121.223 -0.605 0.000 2.562 259 L HA 0.257 4.597 4.340 -0.001 0.000 0.266 259 L C -1.907 174.672 176.870 -0.485 0.000 0.949 259 L CA -0.723 53.860 54.840 -0.429 0.000 0.879 259 L CB 1.607 43.525 42.059 -0.235 0.000 1.278 259 L HN -0.050 nan 8.230 nan 0.000 0.404 260 H N 6.278 125.188 119.070 -0.268 0.000 2.594 260 H HA 0.478 5.034 4.556 -0.001 0.000 0.304 260 H C -0.507 174.723 175.328 -0.164 0.000 1.068 260 H CA -0.426 55.441 56.048 -0.302 0.000 1.308 260 H CB 1.390 30.957 29.762 -0.326 0.000 1.409 260 H HN 0.471 nan 8.280 nan 0.000 0.460 261 M N 5.649 125.264 119.600 0.025 0.000 2.080 261 M HA 0.320 4.800 4.480 -0.001 0.000 0.350 261 M C 0.279 176.610 176.300 0.052 0.000 1.173 261 M CA -0.290 55.072 55.300 0.104 0.000 1.052 261 M CB 0.205 32.898 32.600 0.155 0.000 1.577 261 M HN 0.551 nan 8.290 nan 0.000 0.455 262 I N -0.570 119.974 120.570 -0.043 0.000 3.174 262 I HA 0.957 5.127 4.170 -0.001 0.000 0.313 262 I C 0.142 175.963 176.117 -0.493 0.000 1.155 262 I CA -1.078 60.099 61.300 -0.205 0.000 0.977 262 I CB 2.003 39.745 38.000 -0.430 0.000 1.248 262 I HN 0.546 nan 8.210 nan 0.000 0.453 263 G N 1.146 109.655 108.800 -0.485 0.000 2.504 263 G HA2 0.320 4.279 3.960 -0.001 0.000 0.288 263 G HA3 0.320 4.279 3.960 -0.001 0.000 0.288 263 G C 0.400 175.160 174.900 -0.234 0.000 1.182 263 G CA -0.453 44.290 45.100 -0.594 0.000 0.894 263 G HN 0.970 nan 8.290 nan 0.000 0.521 264 K N -0.683 119.633 120.400 -0.139 0.000 2.283 264 K HA -0.109 4.210 4.320 -0.001 0.000 0.202 264 K C 1.407 177.949 176.600 -0.097 0.000 1.048 264 K CA 1.723 57.926 56.287 -0.139 0.000 0.948 264 K CB 0.007 32.427 32.500 -0.134 0.000 0.742 264 K HN 0.478 nan 8.250 nan 0.000 0.458 265 D N 2.355 122.748 120.400 -0.012 0.000 2.264 265 D HA -0.169 4.470 4.640 -0.001 0.000 0.208 265 D C 1.541 177.895 176.300 0.090 0.000 0.966 265 D CA 0.911 54.890 54.000 -0.035 0.000 0.864 265 D CB -0.204 40.556 40.800 -0.066 0.000 0.933 265 D HN 0.696 nan 8.370 nan 0.000 0.499 266 I N -2.829 117.828 120.570 0.146 0.000 3.762 266 I HA 0.318 4.488 4.170 -0.001 0.000 0.333 266 I C 1.470 177.708 176.117 0.202 0.000 1.566 266 I CA -0.692 60.799 61.300 0.319 0.000 1.129 266 I CB 0.136 38.423 38.000 0.478 0.000 1.218 266 I HN -0.254 nan 8.210 nan 0.000 0.456 267 I N 1.859 122.410 120.570 -0.032 0.000 2.226 267 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 267 I C 2.647 178.664 176.117 -0.166 0.000 1.100 267 I CA 1.782 63.014 61.300 -0.114 0.000 1.374 267 I CB -0.131 37.751 38.000 -0.198 0.000 1.057 267 I HN 0.237 nan 8.210 nan 0.000 0.413 268 R N -0.609 119.658 120.500 -0.389 0.000 2.115 268 R HA -0.125 4.215 4.340 -0.001 0.000 0.230 268 R C 2.241 178.040 176.300 -0.835 0.000 1.111 268 R CA 1.678 57.388 56.100 -0.650 0.000 0.976 268 R CB -0.475 29.267 30.300 -0.929 0.000 0.870 268 R HN 0.347 nan 8.270 nan 0.000 0.445 269 F N -0.859 118.747 119.950 -0.575 0.000 2.186 269 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 269 F C 1.969 177.621 175.800 -0.247 0.000 1.090 269 F CA 1.333 58.999 58.000 -0.557 0.000 1.307 269 F CB -0.226 38.200 39.000 -0.957 0.000 1.019 269 F HN 0.101 nan 8.300 nan 0.000 0.489 270 H N -1.657 117.454 119.070 0.068 0.000 2.525 270 H HA 0.023 4.579 4.556 -0.001 0.000 0.275 270 H C 2.078 177.549 175.328 0.239 0.000 0.984 270 H CA 1.639 57.789 56.048 0.169 0.000 1.264 270 H CB -0.056 29.738 29.762 0.054 0.000 1.432 270 H HN 0.212 nan 8.280 nan 0.000 0.549 271 T N -3.493 111.192 114.554 0.217 0.000 2.985 271 T HA 0.173 4.522 4.350 -0.001 0.000 0.254 271 T C 1.475 176.403 174.700 0.379 0.000 1.021 271 T CA 0.323 62.612 62.100 0.316 0.000 0.957 271 T CB -0.071 68.867 68.868 0.116 0.000 1.047 271 T HN 0.058 nan 8.240 nan 0.000 0.511 272 V N -0.520 119.472 119.914 0.129 0.000 2.870 272 V HA 0.230 4.349 4.120 -0.001 0.000 0.232 272 V C 2.049 178.192 176.094 0.082 0.000 1.161 272 V CA 0.385 62.760 62.300 0.123 0.000 1.204 272 V CB -0.741 31.094 31.823 0.020 0.000 1.003 272 V HN 0.393 nan 8.190 nan 0.000 0.499 273 Y N -0.737 119.505 120.300 -0.096 0.000 2.163 273 Y HA -0.248 4.301 4.550 -0.001 0.000 0.288 273 Y C 2.540 178.021 175.900 -0.698 0.000 1.136 273 Y CA 1.651 59.450 58.100 -0.501 0.000 1.147 273 Y CB -0.214 37.993 38.460 -0.422 0.000 0.987 273 Y HN 0.330 nan 8.280 nan 0.000 0.509 274 W N 3.567 124.755 121.300 -0.187 0.000 2.333 274 W HA -0.167 4.492 4.660 -0.001 0.000 0.316 274 W C -0.963 175.603 176.519 0.078 0.000 1.215 274 W CA 1.182 58.547 57.345 0.033 0.000 1.278 274 W CB -1.152 28.402 29.460 0.158 0.000 1.154 274 W HN 0.043 nan 8.180 nan 0.000 0.486 275 P HA -0.139 nan 4.420 nan 0.000 0.217 275 P C 1.423 178.600 177.300 -0.205 0.000 1.150 275 P CA 2.709 65.742 63.100 -0.112 0.000 0.832 275 P CB -0.420 31.297 31.700 0.029 0.000 0.787 276 A N -0.288 122.398 122.820 -0.223 0.000 1.902 276 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 276 A C 2.234 179.607 177.584 -0.351 0.000 1.181 276 A CA 1.283 53.108 52.037 -0.355 0.000 0.623 276 A CB -1.830 17.077 19.000 -0.154 0.000 0.818 276 A HN 0.116 nan 8.150 nan 0.000 0.443 277 F N -0.189 119.527 119.950 -0.391 0.000 2.126 277 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 277 F C 2.166 177.785 175.800 -0.303 0.000 1.096 277 F CA 0.892 58.614 58.000 -0.464 0.000 1.255 277 F CB -0.306 38.517 39.000 -0.295 0.000 0.997 277 F HN 0.131 nan 8.300 nan 0.000 0.479 278 L N -0.690 120.422 121.223 -0.185 0.000 2.109 278 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 278 L C 2.401 179.224 176.870 -0.079 0.000 1.086 278 L CA 1.008 55.724 54.840 -0.207 0.000 0.760 278 L CB -0.528 41.325 42.059 -0.345 0.000 0.910 278 L HN 0.185 nan 8.230 nan 0.000 0.437 279 M N -1.012 118.527 119.600 -0.102 0.000 2.117 279 M HA -0.231 4.249 4.480 -0.001 0.000 0.262 279 M C 2.630 178.981 176.300 0.085 0.000 1.065 279 M CA 1.868 57.162 55.300 -0.010 0.000 1.114 279 M CB -0.408 32.180 32.600 -0.019 0.000 1.361 279 M HN 0.197 nan 8.290 nan 0.000 0.408 280 S N 0.171 115.899 115.700 0.046 0.000 2.368 280 S HA -0.101 4.369 4.470 -0.001 0.000 0.225 280 S C 1.886 176.579 174.600 0.154 0.000 1.030 280 S CA 1.454 59.783 58.200 0.215 0.000 0.999 280 S CB -0.167 63.254 63.200 0.368 0.000 0.844 280 S HN 0.508 nan 8.310 nan 0.000 0.459 281 A N -0.178 122.697 122.820 0.092 0.000 2.167 281 A HA 0.418 4.738 4.320 -0.001 0.000 0.214 281 A C 1.659 179.300 177.584 0.096 0.000 1.151 281 A CA 1.057 53.141 52.037 0.079 0.000 0.735 281 A CB -1.147 17.868 19.000 0.026 0.000 0.802 281 A HN 1.447 nan 8.150 nan 0.000 0.467 282 G N -1.221 107.636 108.800 0.095 0.000 2.212 282 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.255 282 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.255 282 G C -0.180 174.799 174.900 0.132 0.000 1.062 282 G CA 0.412 45.576 45.100 0.107 0.000 0.815 282 G HN 0.487 nan 8.290 nan 0.000 0.497 283 L N -0.174 121.125 121.223 0.127 0.000 2.346 283 L HA 0.538 4.878 4.340 -0.001 0.000 0.274 283 L C -1.953 175.056 176.870 0.232 0.000 1.007 283 L CA -2.585 52.388 54.840 0.221 0.000 0.818 283 L CB 1.999 44.168 42.059 0.183 0.000 1.284 283 L HN -0.139 nan 8.230 nan 0.000 0.424 284 P HA 0.088 nan 4.420 nan 0.000 0.267 284 P C -0.864 176.491 177.300 0.092 0.000 1.200 284 P CA 0.016 63.201 63.100 0.141 0.000 0.772 284 P CB 0.388 32.135 31.700 0.079 0.000 0.855 285 L N 4.638 125.828 121.223 -0.055 0.000 2.375 285 L HA 0.397 4.737 4.340 -0.001 0.000 0.271 285 L C -1.754 175.027 176.870 -0.147 0.000 1.107 285 L CA -2.249 52.552 54.840 -0.065 0.000 0.806 285 L CB 0.160 42.157 42.059 -0.103 0.000 1.146 285 L HN 0.261 nan 8.230 nan 0.000 0.447 286 P HA 0.043 nan 4.420 nan 0.000 0.268 286 P C -0.333 176.948 177.300 -0.032 0.000 1.208 286 P CA -0.186 62.788 63.100 -0.211 0.000 0.777 286 P CB 0.921 32.571 31.700 -0.083 0.000 0.875 287 K N 0.766 121.067 120.400 -0.166 0.000 2.116 287 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 287 K C 1.161 177.768 176.600 0.012 0.000 1.052 287 K CA 1.007 57.259 56.287 -0.057 0.000 0.952 287 K CB 0.194 32.632 32.500 -0.103 0.000 0.729 287 K HN 0.391 nan 8.250 nan 0.000 0.446 288 R N 0.410 120.836 120.500 -0.124 0.000 2.535 288 R HA 0.290 4.629 4.340 -0.001 0.000 0.274 288 R C -1.935 174.241 176.300 -0.208 0.000 1.090 288 R CA -0.441 55.580 56.100 -0.130 0.000 0.930 288 R CB 1.102 31.381 30.300 -0.035 0.000 1.223 288 R HN -0.124 nan 8.270 nan 0.000 0.441 289 I N 4.669 125.081 120.570 -0.263 0.000 2.382 289 I HA 0.349 4.519 4.170 -0.001 0.000 0.286 289 I C -0.992 175.090 176.117 -0.058 0.000 1.002 289 I CA -0.259 60.944 61.300 -0.163 0.000 1.135 289 I CB 1.498 39.349 38.000 -0.248 0.000 1.288 289 I HN 0.460 nan 8.210 nan 0.000 0.448 290 F N 6.325 126.202 119.950 -0.121 0.000 2.402 290 F HA 0.751 5.278 4.527 -0.001 0.000 0.355 290 F C 0.158 175.880 175.800 -0.130 0.000 1.123 290 F CA -0.665 57.283 58.000 -0.087 0.000 1.021 290 F CB 1.089 40.090 39.000 0.003 0.000 1.160 290 F HN 0.493 nan 8.300 nan 0.000 0.451 291 A N 5.471 127.943 122.820 -0.579 0.000 2.316 291 A HA 0.412 4.732 4.320 -0.001 0.000 0.311 291 A C -0.705 176.520 177.584 -0.598 0.000 1.339 291 A CA -0.512 51.221 52.037 -0.506 0.000 0.960 291 A CB -0.692 18.054 19.000 -0.424 0.000 1.152 291 A HN 0.926 nan 8.150 nan 0.000 0.547 292 H N 1.095 119.960 119.070 -0.341 0.000 2.603 292 H HA 0.630 5.186 4.556 -0.001 0.000 0.370 292 H C 0.741 175.936 175.328 -0.222 0.000 1.225 292 H CA -0.127 55.632 56.048 -0.483 0.000 1.410 292 H CB 0.416 29.730 29.762 -0.747 0.000 1.495 292 H HN 0.538 nan 8.280 nan 0.000 0.602 293 G N -0.414 108.405 108.800 0.032 0.000 2.621 293 G HA2 0.097 4.056 3.960 -0.001 0.000 0.271 293 G HA3 0.097 4.056 3.960 -0.001 0.000 0.271 293 G C -1.057 174.036 174.900 0.322 0.000 1.236 293 G CA -1.064 44.108 45.100 0.122 0.000 0.958 293 G HN 0.685 nan 8.290 nan 0.000 0.512 294 W N 0.418 121.728 121.300 0.017 0.000 2.351 294 W HA 0.468 5.127 4.660 -0.001 0.000 0.311 294 W C -1.064 175.435 176.519 -0.034 0.000 1.168 294 W CA -0.630 56.728 57.345 0.022 0.000 1.200 294 W CB 1.617 31.068 29.460 -0.015 0.000 1.221 294 W HN 0.197 nan 8.180 nan 0.000 0.519 295 L N 6.697 127.761 121.223 -0.265 0.000 2.272 295 L HA 0.479 4.818 4.340 -0.001 0.000 0.289 295 L C -0.975 175.855 176.870 -0.066 0.000 1.032 295 L CA -0.213 54.484 54.840 -0.238 0.000 0.810 295 L CB 0.773 42.540 42.059 -0.487 0.000 1.205 295 L HN 0.247 nan 8.230 nan 0.000 0.422 296 L N 4.237 125.520 121.223 0.101 0.000 2.386 296 L HA 0.502 4.842 4.340 -0.001 0.000 0.271 296 L C -0.461 176.430 176.870 0.035 0.000 0.993 296 L CA -0.789 54.118 54.840 0.112 0.000 0.819 296 L CB 2.068 44.203 42.059 0.128 0.000 1.294 296 L HN 0.569 nan 8.230 nan 0.000 0.414 297 N N 2.215 120.856 118.700 -0.098 0.000 2.514 297 N HA 0.280 5.020 4.740 -0.001 0.000 0.277 297 N C -0.870 174.485 175.510 -0.257 0.000 1.126 297 N CA -0.207 52.591 53.050 -0.419 0.000 0.978 297 N CB 0.884 39.165 38.487 -0.344 0.000 1.106 297 N HN 0.447 nan 8.380 nan 0.000 0.461 298 R N 2.318 122.638 120.500 -0.300 0.000 2.428 298 R HA 0.588 4.928 4.340 -0.001 0.000 0.294 298 R C 0.679 176.892 176.300 -0.145 0.000 1.000 298 R CA -0.227 55.773 56.100 -0.167 0.000 0.960 298 R CB 1.083 31.305 30.300 -0.130 0.000 1.076 298 R HN 0.892 nan 8.270 nan 0.000 0.475 299 G N 1.796 110.542 108.800 -0.091 0.000 2.593 299 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.237 299 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.237 299 G C -0.670 174.193 174.900 -0.062 0.000 1.312 299 G CA -0.199 44.861 45.100 -0.068 0.000 0.896 299 G HN 0.770 nan 8.290 nan 0.000 0.574 300 E N 0.662 120.833 120.200 -0.047 0.000 2.360 300 E HA 0.368 4.718 4.350 -0.001 0.000 0.269 300 E C 1.144 177.720 176.600 -0.040 0.000 1.022 300 E CA 0.099 56.478 56.400 -0.034 0.000 0.887 300 E CB 1.482 31.170 29.700 -0.020 0.000 0.990 300 E HN 0.681 nan 8.360 nan 0.000 0.426 301 K N 2.360 122.743 120.400 -0.028 0.000 2.097 301 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 301 K C 0.315 176.913 176.600 -0.003 0.000 1.050 301 K CA 0.832 57.106 56.287 -0.021 0.000 0.938 301 K CB 0.241 32.737 32.500 -0.007 0.000 0.718 301 K HN 0.566 nan 8.250 nan 0.000 0.442 302 M N 1.148 120.749 119.600 0.000 0.000 2.088 302 M HA 0.155 4.635 4.480 -0.001 0.000 0.346 302 M C -0.410 175.894 176.300 0.007 0.000 1.111 302 M CA -0.109 55.196 55.300 0.009 0.000 1.017 302 M CB 1.238 33.844 32.600 0.010 0.000 1.568 302 M HN -0.112 nan 8.290 nan 0.000 0.445 303 S N 1.807 117.516 115.700 0.015 0.000 2.578 303 S HA 0.369 4.839 4.470 -0.001 0.000 0.283 303 S C 1.018 175.630 174.600 0.020 0.000 1.195 303 S CA -0.444 57.766 58.200 0.017 0.000 1.050 303 S CB 1.195 64.413 63.200 0.029 0.000 1.012 303 S HN 0.665 nan 8.310 nan 0.000 0.511 304 K N 1.516 121.927 120.400 0.018 0.000 2.155 304 K HA -0.009 4.310 4.320 -0.001 0.000 0.203 304 K C 2.146 178.758 176.600 0.019 0.000 1.052 304 K CA 1.667 57.963 56.287 0.016 0.000 0.948 304 K CB -0.121 32.387 32.500 0.013 0.000 0.728 304 K HN 0.636 nan 8.250 nan 0.000 0.448 305 S N -0.116 115.602 115.700 0.031 0.000 2.441 305 S HA 0.017 4.486 4.470 -0.001 0.000 0.224 305 S C 1.902 176.523 174.600 0.036 0.000 1.043 305 S CA 0.625 58.847 58.200 0.038 0.000 0.948 305 S CB -0.258 62.980 63.200 0.064 0.000 0.810 305 S HN 0.400 nan 8.310 nan 0.000 0.504 306 I N -2.509 118.085 120.570 0.039 0.000 4.312 306 I HA 0.630 4.800 4.170 -0.001 0.000 0.324 306 I C 1.245 177.374 176.117 0.020 0.000 1.298 306 I CA 0.072 61.384 61.300 0.019 0.000 1.231 306 I CB 0.284 38.302 38.000 0.030 0.000 1.152 306 I HN 0.466 nan 8.210 nan 0.000 0.421 307 G N 2.332 111.149 108.800 0.028 0.000 2.513 307 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.227 307 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.227 307 G C -0.702 174.220 174.900 0.036 0.000 1.176 307 G CA 0.043 45.159 45.100 0.026 0.000 0.967 307 G HN 0.476 nan 8.290 nan 0.000 0.587 308 N N 0.845 119.569 118.700 0.041 0.000 2.452 308 N HA 0.380 5.119 4.740 -0.001 0.000 0.266 308 N C 1.494 177.049 175.510 0.075 0.000 1.175 308 N CA 0.654 53.734 53.050 0.050 0.000 0.945 308 N CB 1.443 39.960 38.487 0.049 0.000 1.063 308 N HN 0.694 nan 8.380 nan 0.000 0.472 309 V N 3.059 123.018 119.914 0.074 0.000 2.951 309 V HA -0.110 4.009 4.120 -0.001 0.000 0.255 309 V C 1.888 178.093 176.094 0.186 0.000 1.088 309 V CA 1.287 63.657 62.300 0.116 0.000 1.109 309 V CB -0.422 31.424 31.823 0.038 0.000 0.724 309 V HN 0.738 nan 8.190 nan 0.000 0.471 310 V N -2.790 117.208 119.914 0.139 0.000 3.235 310 V HA 0.182 4.301 4.120 -0.001 0.000 0.259 310 V C 0.858 177.040 176.094 0.146 0.000 1.133 310 V CA 0.460 62.857 62.300 0.161 0.000 1.128 310 V CB -0.279 31.603 31.823 0.099 0.000 0.757 310 V HN 0.428 nan 8.190 nan 0.000 0.469 311 D N 2.678 123.149 120.400 0.117 0.000 2.339 311 D HA 0.188 4.827 4.640 -0.001 0.000 0.256 311 D C -1.329 175.025 176.300 0.091 0.000 1.214 311 D CA -1.715 52.343 54.000 0.096 0.000 0.877 311 D CB 2.107 42.950 40.800 0.070 0.000 1.111 311 D HN 0.221 nan 8.370 nan 0.000 0.478 312 P HA -0.114 nan 4.420 nan 0.000 0.219 312 P C 1.598 178.940 177.300 0.070 0.000 1.150 312 P CA 0.393 63.539 63.100 0.076 0.000 0.814 312 P CB 0.444 32.187 31.700 0.072 0.000 0.787 313 V N 0.811 120.755 119.914 0.049 0.000 2.407 313 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 313 V C 2.608 178.729 176.094 0.046 0.000 1.055 313 V CA 2.279 64.603 62.300 0.040 0.000 1.049 313 V CB -1.787 30.046 31.823 0.017 0.000 0.662 313 V HN 0.161 nan 8.190 nan 0.000 0.455 314 N N 0.435 119.166 118.700 0.051 0.000 2.106 314 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 314 N C 1.681 177.233 175.510 0.069 0.000 1.029 314 N CA 1.542 54.621 53.050 0.049 0.000 0.848 314 N CB -0.292 38.226 38.487 0.052 0.000 1.007 314 N HN 0.434 nan 8.380 nan 0.000 0.423 315 L N -0.509 120.784 121.223 0.118 0.000 2.083 315 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 315 L C 2.153 179.146 176.870 0.204 0.000 1.083 315 L CA 0.650 55.618 54.840 0.212 0.000 0.752 315 L CB -0.358 41.805 42.059 0.173 0.000 0.899 315 L HN 0.078 nan 8.230 nan 0.000 0.433 316 V N -0.505 119.487 119.914 0.129 0.000 2.427 316 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 316 V C 1.969 178.113 176.094 0.083 0.000 1.051 316 V CA 1.672 64.040 62.300 0.114 0.000 1.048 316 V CB -0.447 31.432 31.823 0.093 0.000 0.666 316 V HN 0.411 nan 8.190 nan 0.000 0.456 317 D N -0.269 120.162 120.400 0.052 0.000 2.183 317 D HA -0.086 4.553 4.640 -0.001 0.000 0.203 317 D C 2.229 178.521 176.300 -0.013 0.000 0.969 317 D CA 1.582 55.594 54.000 0.021 0.000 0.842 317 D CB -0.041 40.766 40.800 0.011 0.000 0.957 317 D HN 0.432 nan 8.370 nan 0.000 0.484 318 T N -0.544 113.972 114.554 -0.064 0.000 2.866 318 T HA 0.031 4.381 4.350 -0.001 0.000 0.250 318 T C 1.689 176.202 174.700 -0.312 0.000 1.033 318 T CA 0.532 62.482 62.100 -0.249 0.000 1.145 318 T CB -0.266 68.301 68.868 -0.501 0.000 0.866 318 T HN 0.080 nan 8.240 nan 0.000 0.434 319 F N 1.241 121.174 119.950 -0.029 0.000 2.656 319 F HA 0.455 4.982 4.527 -0.001 0.000 0.291 319 F C 1.538 177.357 175.800 0.031 0.000 1.122 319 F CA 0.286 58.249 58.000 -0.062 0.000 1.427 319 F CB 0.181 39.077 39.000 -0.173 0.000 1.125 319 F HN 0.379 nan 8.300 nan 0.000 0.583 320 G N 0.658 109.574 108.800 0.193 0.000 2.770 320 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 320 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 320 G C -0.043 174.953 174.900 0.160 0.000 1.180 320 G CA -0.435 44.756 45.100 0.153 0.000 0.767 320 G HN 0.148 nan 8.290 nan 0.000 0.646 321 L N 0.875 122.176 121.223 0.129 0.000 1.970 321 L HA 0.051 4.391 4.340 -0.001 0.000 0.212 321 L C 2.334 179.299 176.870 0.160 0.000 1.071 321 L CA 3.106 58.025 54.840 0.131 0.000 0.751 321 L CB -0.521 41.602 42.059 0.107 0.000 0.889 321 L HN 0.657 nan 8.230 nan 0.000 0.432 322 D N -1.091 119.411 120.400 0.170 0.000 2.218 322 D HA -0.172 4.468 4.640 -0.001 0.000 0.204 322 D C 2.222 178.685 176.300 0.272 0.000 0.976 322 D CA 0.901 55.033 54.000 0.221 0.000 0.853 322 D CB 0.001 40.938 40.800 0.229 0.000 0.939 322 D HN 0.452 nan 8.370 nan 0.000 0.481 323 Q N -0.155 119.796 119.800 0.252 0.000 2.083 323 Q HA -0.036 4.304 4.340 -0.001 0.000 0.198 323 Q C 2.341 178.470 176.000 0.214 0.000 0.969 323 Q CA 0.508 56.460 55.803 0.248 0.000 0.838 323 Q CB -0.237 28.636 28.738 0.224 0.000 0.900 323 Q HN 0.145 nan 8.270 nan 0.000 0.436 324 V N 0.442 120.457 119.914 0.170 0.000 2.358 324 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 324 V C 2.118 178.316 176.094 0.172 0.000 1.047 324 V CA 1.749 64.129 62.300 0.134 0.000 1.035 324 V CB -0.416 31.474 31.823 0.112 0.000 0.658 324 V HN 0.284 nan 8.190 nan 0.000 0.452 325 R N -1.019 119.588 120.500 0.178 0.000 2.091 325 R HA -0.226 4.113 4.340 -0.001 0.000 0.238 325 R C 2.347 178.740 176.300 0.155 0.000 1.136 325 R CA 2.282 58.480 56.100 0.163 0.000 0.959 325 R CB -0.559 29.848 30.300 0.179 0.000 0.856 325 R HN 0.645 nan 8.270 nan 0.000 0.437 326 Y N 0.502 120.852 120.300 0.083 0.000 2.163 326 Y HA -0.256 4.294 4.550 -0.001 0.000 0.288 326 Y C 2.030 177.911 175.900 -0.032 0.000 1.136 326 Y CA 1.464 59.574 58.100 0.018 0.000 1.147 326 Y CB -0.469 37.999 38.460 0.013 0.000 0.987 326 Y HN 0.016 nan 8.280 nan 0.000 0.509 327 F N 0.493 120.351 119.950 -0.153 0.000 2.069 327 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 327 F C 1.876 177.492 175.800 -0.306 0.000 1.113 327 F CA 2.011 59.842 58.000 -0.282 0.000 1.214 327 F CB -0.715 38.163 39.000 -0.203 0.000 0.978 327 F HN 0.059 nan 8.300 nan 0.000 0.474 328 L N -0.074 120.983 121.223 -0.277 0.000 2.083 328 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 328 L C 2.365 179.105 176.870 -0.217 0.000 1.083 328 L CA 1.122 55.776 54.840 -0.310 0.000 0.752 328 L CB -0.734 41.337 42.059 0.019 0.000 0.899 328 L HN 0.254 nan 8.230 nan 0.000 0.433 329 L N -0.889 120.202 121.223 -0.220 0.000 2.418 329 L HA -0.062 4.277 4.340 -0.001 0.000 0.218 329 L C 2.568 179.243 176.870 -0.326 0.000 1.125 329 L CA 0.289 55.000 54.840 -0.215 0.000 0.835 329 L CB -0.197 41.737 42.059 -0.208 0.000 0.953 329 L HN 0.199 nan 8.230 nan 0.000 0.454 330 R N 0.383 120.553 120.500 -0.550 0.000 2.123 330 R HA -0.063 4.277 4.340 -0.001 0.000 0.209 330 R C 2.077 178.091 176.300 -0.477 0.000 1.078 330 R CA 0.882 56.628 56.100 -0.590 0.000 1.028 330 R CB -0.051 29.627 30.300 -1.036 0.000 0.939 330 R HN 0.051 nan 8.270 nan 0.000 0.463 331 E N -0.197 119.615 120.200 -0.646 0.000 2.051 331 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 331 E C -0.401 175.959 176.600 -0.399 0.000 0.991 331 E CA 1.196 57.241 56.400 -0.592 0.000 0.799 331 E CB 0.084 29.151 29.700 -1.054 0.000 0.748 331 E HN 0.102 nan 8.360 nan 0.000 0.449 332 V N 2.486 122.166 119.914 -0.391 0.000 2.394 332 V HA 0.307 4.427 4.120 -0.001 0.000 0.282 332 V C -2.330 173.587 176.094 -0.296 0.000 1.031 332 V CA -1.904 60.224 62.300 -0.286 0.000 0.881 332 V CB 1.265 32.921 31.823 -0.278 0.000 0.982 332 V HN 0.133 nan 8.190 nan 0.000 0.451 333 P HA 0.076 nan 4.420 nan 0.000 0.266 333 P C -0.512 176.520 177.300 -0.446 0.000 1.215 333 P CA -0.130 62.445 63.100 -0.876 0.000 0.763 333 P CB 0.077 31.456 31.700 -0.535 0.000 0.806 334 F N 3.666 123.304 119.950 -0.520 0.000 2.533 334 F HA 0.336 4.863 4.527 -0.001 0.000 0.378 334 F C 1.566 177.479 175.800 0.189 0.000 1.070 334 F CA 1.894 59.884 58.000 -0.017 0.000 1.172 334 F CB -0.300 38.719 39.000 0.032 0.000 1.085 334 F HN 0.661 nan 8.300 nan 0.000 0.552 335 G N 3.797 112.465 108.800 -0.220 0.000 2.253 335 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.209 335 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.209 335 G C 0.087 174.902 174.900 -0.141 0.000 0.997 335 G CA -0.283 44.724 45.100 -0.156 0.000 0.640 335 G HN 0.583 nan 8.290 nan 0.000 0.496 336 Q N 0.737 120.477 119.800 -0.099 0.000 2.215 336 Q HA 0.479 4.818 4.340 -0.001 0.000 0.256 336 Q C -0.987 174.984 176.000 -0.048 0.000 0.972 336 Q CA -0.905 54.850 55.803 -0.080 0.000 0.889 336 Q CB 1.193 29.877 28.738 -0.090 0.000 1.281 336 Q HN 0.242 nan 8.270 nan 0.000 0.456 337 D N 0.824 121.209 120.400 -0.025 0.000 2.389 337 D HA 0.287 4.927 4.640 -0.001 0.000 0.247 337 D C -0.307 175.979 176.300 -0.024 0.000 1.128 337 D CA 0.408 54.418 54.000 0.017 0.000 0.884 337 D CB 1.174 41.995 40.800 0.034 0.000 1.194 337 D HN 0.618 nan 8.370 nan 0.000 0.441 338 G N -0.119 108.660 108.800 -0.035 0.000 2.519 338 G HA2 0.555 4.515 3.960 -0.001 0.000 0.307 338 G HA3 0.555 4.515 3.960 -0.001 0.000 0.307 338 G C -0.833 174.059 174.900 -0.013 0.000 1.266 338 G CA -0.620 44.436 45.100 -0.074 0.000 0.970 338 G HN 0.399 nan 8.290 nan 0.000 0.481 339 S N -0.571 115.135 115.700 0.010 0.000 2.568 339 S HA 0.871 5.340 4.470 -0.001 0.000 0.293 339 S C -0.921 173.766 174.600 0.145 0.000 1.089 339 S CA -0.830 57.408 58.200 0.064 0.000 0.945 339 S CB 1.698 64.901 63.200 0.006 0.000 1.077 339 S HN 1.549 nan 8.310 nan 0.000 0.485 340 Y N -0.241 120.050 120.300 -0.014 0.000 2.638 340 Y HA 0.819 5.368 4.550 -0.001 0.000 0.335 340 Y C -1.216 174.693 175.900 0.015 0.000 1.155 340 Y CA -1.011 57.121 58.100 0.053 0.000 1.046 340 Y CB 0.945 39.508 38.460 0.172 0.000 1.303 340 Y HN 0.931 nan 8.280 nan 0.000 0.460 341 N N -0.676 118.000 118.700 -0.041 0.000 2.972 341 N HA 0.203 4.943 4.740 -0.001 0.000 0.262 341 N C 0.059 175.525 175.510 -0.073 0.000 1.478 341 N CA -0.542 52.409 53.050 -0.165 0.000 0.841 341 N CB 1.153 39.566 38.487 -0.124 0.000 1.512 341 N HN 0.909 nan 8.380 nan 0.000 0.548 342 E N -0.715 119.442 120.200 -0.073 0.000 2.085 342 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 342 E C 0.053 176.602 176.600 -0.085 0.000 0.994 342 E CA 1.641 58.010 56.400 -0.052 0.000 0.801 342 E CB -0.093 29.634 29.700 0.045 0.000 0.743 342 E HN 0.524 nan 8.360 nan 0.000 0.453 343 D N -0.114 120.263 120.400 -0.038 0.000 2.178 343 D HA -0.109 4.530 4.640 -0.001 0.000 0.202 343 D C 1.709 177.985 176.300 -0.041 0.000 0.974 343 D CA 1.096 55.086 54.000 -0.016 0.000 0.841 343 D CB -0.173 40.632 40.800 0.008 0.000 0.953 343 D HN 0.281 nan 8.370 nan 0.000 0.478 344 A N 0.610 123.403 122.820 -0.045 0.000 1.930 344 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 344 A C 2.316 179.834 177.584 -0.110 0.000 1.175 344 A CA 0.674 52.728 52.037 0.030 0.000 0.627 344 A CB -0.531 18.585 19.000 0.193 0.000 0.815 344 A HN 0.171 nan 8.150 nan 0.000 0.443 345 I N -0.325 119.900 120.570 -0.576 0.000 2.163 345 I HA -0.238 3.932 4.170 -0.001 0.000 0.240 345 I C 2.255 178.030 176.117 -0.569 0.000 1.081 345 I CA 1.328 61.975 61.300 -1.087 0.000 1.353 345 I CB -0.421 36.638 38.000 -1.567 0.000 1.054 345 I HN 0.251 nan 8.210 nan 0.000 0.407 346 I N 1.120 121.461 120.570 -0.382 0.000 2.208 346 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 346 I C 2.661 178.776 176.117 -0.004 0.000 1.097 346 I CA 1.696 62.937 61.300 -0.098 0.000 1.363 346 I CB -0.923 37.125 38.000 0.081 0.000 1.051 346 I HN 0.293 nan 8.210 nan 0.000 0.413 347 G N 0.439 109.234 108.800 -0.008 0.000 2.462 347 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.220 347 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.220 347 G C 1.846 176.780 174.900 0.056 0.000 1.121 347 G CA 0.461 45.584 45.100 0.038 0.000 0.758 347 G HN 0.338 nan 8.290 nan 0.000 0.559 348 R N -0.726 119.811 120.500 0.061 0.000 2.254 348 R HA 0.191 4.530 4.340 -0.001 0.000 0.193 348 R C 2.330 178.699 176.300 0.114 0.000 0.929 348 R CA 0.115 56.287 56.100 0.119 0.000 1.038 348 R CB 0.173 30.603 30.300 0.217 0.000 1.009 348 R HN 0.292 nan 8.270 nan 0.000 0.512 349 V N 1.680 121.633 119.914 0.065 0.000 2.591 349 V HA -0.152 3.967 4.120 -0.001 0.000 0.249 349 V C 1.405 177.566 176.094 0.112 0.000 1.053 349 V CA 1.525 63.878 62.300 0.089 0.000 1.068 349 V CB -0.309 31.565 31.823 0.084 0.000 0.689 349 V HN 0.280 nan 8.190 nan 0.000 0.462 350 N N 0.412 119.178 118.700 0.110 0.000 2.278 350 N HA 0.080 4.820 4.740 -0.001 0.000 0.181 350 N C 1.818 177.383 175.510 0.091 0.000 1.023 350 N CA 1.469 54.588 53.050 0.115 0.000 0.862 350 N CB -0.348 38.212 38.487 0.122 0.000 1.003 350 N HN 0.412 nan 8.380 nan 0.000 0.431 351 A N 0.867 123.738 122.820 0.085 0.000 1.878 351 A HA -0.012 4.307 4.320 -0.001 0.000 0.213 351 A C 1.623 179.276 177.584 0.115 0.000 1.192 351 A CA 1.349 53.439 52.037 0.089 0.000 0.619 351 A CB -0.362 18.686 19.000 0.080 0.000 0.837 351 A HN 0.080 nan 8.150 nan 0.000 0.446 352 D N -0.138 120.322 120.400 0.101 0.000 2.120 352 D HA 0.000 4.640 4.640 -0.001 0.000 0.202 352 D C 1.960 178.381 176.300 0.201 0.000 0.972 352 D CA 1.010 55.098 54.000 0.147 0.000 0.837 352 D CB -0.120 40.616 40.800 -0.106 0.000 0.989 352 D HN 0.386 nan 8.370 nan 0.000 0.469 353 L N 0.070 121.259 121.223 -0.055 0.000 2.189 353 L HA 0.182 4.521 4.340 -0.001 0.000 0.199 353 L C 2.364 179.129 176.870 -0.176 0.000 1.074 353 L CA 0.738 55.410 54.840 -0.281 0.000 0.783 353 L CB -0.353 41.485 42.059 -0.368 0.000 0.955 353 L HN -0.045 nan 8.230 nan 0.000 0.460 354 A N -0.097 122.738 122.820 0.025 0.000 1.898 354 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 354 A C 2.039 179.664 177.584 0.070 0.000 1.181 354 A CA 1.956 54.059 52.037 0.110 0.000 0.620 354 A CB -0.632 18.449 19.000 0.135 0.000 0.819 354 A HN 0.508 nan 8.150 nan 0.000 0.442 355 N N -1.266 117.467 118.700 0.055 0.000 2.324 355 N HA -0.115 4.625 4.740 -0.001 0.000 0.192 355 N C 1.868 177.389 175.510 0.018 0.000 1.046 355 N CA 1.123 54.198 53.050 0.043 0.000 0.898 355 N CB -0.039 38.482 38.487 0.057 0.000 1.079 355 N HN 0.342 nan 8.380 nan 0.000 0.456 356 E N 0.616 120.846 120.200 0.050 0.000 2.058 356 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 356 E C 1.892 178.413 176.600 -0.132 0.000 0.997 356 E CA 1.251 57.662 56.400 0.018 0.000 0.801 356 E CB -0.170 29.636 29.700 0.177 0.000 0.746 356 E HN 0.375 nan 8.360 nan 0.000 0.450 357 L N -0.969 120.148 121.223 -0.177 0.000 2.262 357 L HA 0.329 4.669 4.340 -0.001 0.000 0.197 357 L C 2.133 178.912 176.870 -0.151 0.000 1.073 357 L CA 1.883 56.532 54.840 -0.318 0.000 0.800 357 L CB -0.856 40.885 42.059 -0.530 0.000 0.987 357 L HN 0.184 nan 8.230 nan 0.000 0.470 358 G N -0.292 108.471 108.800 -0.063 0.000 2.433 358 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.216 358 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.216 358 G C 1.336 176.267 174.900 0.053 0.000 1.186 358 G CA 1.137 46.321 45.100 0.140 0.000 0.779 358 G HN 0.559 nan 8.290 nan 0.000 0.543 359 N N -0.108 118.595 118.700 0.004 0.000 2.188 359 N HA -0.040 4.699 4.740 -0.001 0.000 0.184 359 N C 2.048 177.495 175.510 -0.105 0.000 1.018 359 N CA 0.621 53.654 53.050 -0.029 0.000 0.858 359 N CB -0.114 38.361 38.487 -0.020 0.000 0.989 359 N HN 0.242 nan 8.380 nan 0.000 0.426 360 L N 1.276 122.414 121.223 -0.142 0.000 2.012 360 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 360 L C 2.122 178.849 176.870 -0.237 0.000 1.073 360 L CA 1.549 56.241 54.840 -0.247 0.000 0.748 360 L CB -0.636 41.297 42.059 -0.210 0.000 0.891 360 L HN 0.092 nan 8.230 nan 0.000 0.431 361 A N -1.146 121.596 122.820 -0.131 0.000 1.898 361 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 361 A C 2.265 179.814 177.584 -0.059 0.000 1.181 361 A CA 1.573 53.562 52.037 -0.081 0.000 0.620 361 A CB -0.684 18.306 19.000 -0.017 0.000 0.819 361 A HN 0.585 nan 8.150 nan 0.000 0.442 362 Q N 0.041 119.817 119.800 -0.040 0.000 2.046 362 Q HA -0.080 4.259 4.340 -0.001 0.000 0.200 362 Q C 2.187 178.175 176.000 -0.020 0.000 0.975 362 Q CA 1.813 57.607 55.803 -0.015 0.000 0.836 362 Q CB -0.311 28.430 28.738 0.005 0.000 0.896 362 Q HN 0.627 nan 8.270 nan 0.000 0.428 363 R N -0.176 120.284 120.500 -0.066 0.000 2.081 363 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 363 R C 2.515 178.836 176.300 0.035 0.000 1.131 363 R CA 1.569 57.652 56.100 -0.029 0.000 0.960 363 R CB -0.363 29.870 30.300 -0.111 0.000 0.856 363 R HN 0.483 nan 8.270 nan 0.000 0.436 364 S N 0.926 116.573 115.700 -0.088 0.000 2.357 364 S HA -0.076 4.394 4.470 -0.001 0.000 0.221 364 S C 2.089 176.732 174.600 0.073 0.000 1.031 364 S CA 0.770 58.995 58.200 0.043 0.000 0.982 364 S CB -0.494 62.680 63.200 -0.044 0.000 0.853 364 S HN 0.191 nan 8.310 nan 0.000 0.458 365 L N 1.518 122.757 121.223 0.026 0.000 2.201 365 L HA -0.007 4.332 4.340 -0.001 0.000 0.212 365 L C 3.049 179.953 176.870 0.057 0.000 1.105 365 L CA 1.136 55.995 54.840 0.033 0.000 0.775 365 L CB -0.550 41.516 42.059 0.012 0.000 0.913 365 L HN 0.438 nan 8.230 nan 0.000 0.440 366 S N -0.195 115.546 115.700 0.068 0.000 2.368 366 S HA -0.158 4.311 4.470 -0.001 0.000 0.224 366 S C 2.046 176.719 174.600 0.123 0.000 1.029 366 S CA 1.156 59.406 58.200 0.083 0.000 0.988 366 S CB -0.052 63.195 63.200 0.077 0.000 0.838 366 S HN 0.301 nan 8.310 nan 0.000 0.462 367 M N 0.506 120.211 119.600 0.175 0.000 2.229 367 M HA -0.045 4.434 4.480 -0.001 0.000 0.264 367 M C 1.999 178.429 176.300 0.216 0.000 1.063 367 M CA 1.001 56.453 55.300 0.253 0.000 1.114 367 M CB -0.303 32.521 32.600 0.373 0.000 1.387 367 M HN 0.228 nan 8.290 nan 0.000 0.420 368 V N 0.096 120.090 119.914 0.134 0.000 2.453 368 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 368 V C 2.566 178.715 176.094 0.091 0.000 1.048 368 V CA 1.866 64.222 62.300 0.093 0.000 1.049 368 V CB -1.080 30.775 31.823 0.053 0.000 0.672 368 V HN 0.487 nan 8.190 nan 0.000 0.457 369 A N -0.403 122.466 122.820 0.082 0.000 1.969 369 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 369 A C 2.296 179.923 177.584 0.072 0.000 1.169 369 A CA 1.684 53.760 52.037 0.066 0.000 0.635 369 A CB -0.206 18.826 19.000 0.053 0.000 0.810 369 A HN 0.548 nan 8.150 nan 0.000 0.445 370 K N -1.247 119.209 120.400 0.092 0.000 2.214 370 K HA 0.075 4.395 4.320 -0.001 0.000 0.201 370 K C 1.165 177.825 176.600 0.099 0.000 1.049 370 K CA 1.152 57.490 56.287 0.086 0.000 0.978 370 K CB 0.023 32.573 32.500 0.084 0.000 0.842 370 K HN 0.474 nan 8.250 nan 0.000 0.474 371 N N 0.087 118.877 118.700 0.150 0.000 2.325 371 N HA 0.122 4.862 4.740 -0.001 0.000 0.182 371 N C 0.705 176.339 175.510 0.205 0.000 1.088 371 N CA 0.309 53.464 53.050 0.176 0.000 0.879 371 N CB 0.586 39.221 38.487 0.248 0.000 0.983 371 N HN -0.034 nan 8.380 nan 0.000 0.471 372 L N -0.845 120.483 121.223 0.174 0.000 3.184 372 L HA 0.393 4.733 4.340 -0.001 0.000 0.283 372 L C 0.522 177.445 176.870 0.089 0.000 1.218 372 L CA -0.299 54.627 54.840 0.142 0.000 1.028 372 L CB 0.722 42.857 42.059 0.126 0.000 1.400 372 L HN 0.110 nan 8.230 nan 0.000 0.591 373 G N 1.001 109.847 108.800 0.077 0.000 2.246 373 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.273 373 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.273 373 G C 0.807 175.735 174.900 0.048 0.000 1.055 373 G CA 0.337 45.471 45.100 0.055 0.000 0.851 373 G HN 0.783 nan 8.290 nan 0.000 0.500 374 A N -3.201 119.650 122.820 0.051 0.000 2.783 374 A HA 0.315 4.634 4.320 -0.001 0.000 0.292 374 A C 1.257 178.863 177.584 0.037 0.000 1.495 374 A CA 2.194 54.255 52.037 0.041 0.000 0.787 374 A CB -1.495 17.525 19.000 0.033 0.000 1.017 374 A HN 2.654 nan 8.150 nan 0.000 0.516 375 A N -0.943 121.903 122.820 0.042 0.000 2.515 375 A HA 0.693 5.012 4.320 -0.001 0.000 0.298 375 A C -0.089 177.524 177.584 0.048 0.000 1.059 375 A CA 0.040 52.102 52.037 0.041 0.000 0.698 375 A CB 1.308 20.331 19.000 0.039 0.000 1.289 375 A HN 1.407 nan 8.150 nan 0.000 0.404 376 V N 3.990 123.936 119.914 0.054 0.000 2.509 376 V HA 0.137 4.256 4.120 -0.001 0.000 0.297 376 V C -1.688 174.467 176.094 0.101 0.000 1.014 376 V CA -0.285 62.063 62.300 0.079 0.000 1.127 376 V CB -0.014 31.867 31.823 0.097 0.000 0.925 376 V HN 0.782 nan 8.190 nan 0.000 0.480 377 P HA 0.069 nan 4.420 nan 0.000 0.269 377 P C -0.620 176.723 177.300 0.071 0.000 1.209 377 P CA -0.256 62.885 63.100 0.068 0.000 0.776 377 P CB 0.667 32.378 31.700 0.017 0.000 0.876 378 D N 3.539 123.935 120.400 -0.007 0.000 2.339 378 D HA 0.207 4.846 4.640 -0.001 0.000 0.241 378 D C -1.892 174.307 176.300 -0.168 0.000 1.183 378 D CA -2.088 51.861 54.000 -0.084 0.000 0.859 378 D CB -0.009 40.756 40.800 -0.058 0.000 1.067 378 D HN 0.203 nan 8.370 nan 0.000 0.484 379 P HA 0.245 nan 4.420 nan 0.000 0.274 379 P C 0.258 177.320 177.300 -0.397 0.000 1.237 379 P CA -0.474 62.366 63.100 -0.433 0.000 0.793 379 P CB 1.309 32.541 31.700 -0.780 0.000 0.977 380 G N 0.716 109.280 108.800 -0.393 0.000 3.022 380 G HA2 0.153 4.112 3.960 -0.001 0.000 0.157 380 G HA3 0.153 4.112 3.960 -0.001 0.000 0.157 380 G C -0.514 174.128 174.900 -0.429 0.000 1.468 380 G CA -0.347 44.568 45.100 -0.309 0.000 1.058 380 G HN 0.591 nan 8.290 nan 0.000 0.581 381 E N -0.458 119.579 120.200 -0.273 0.000 2.360 381 E HA 0.242 4.592 4.350 -0.001 0.000 0.269 381 E C -0.914 175.536 176.600 -0.250 0.000 1.022 381 E CA -0.331 55.952 56.400 -0.194 0.000 0.887 381 E CB 0.344 30.002 29.700 -0.070 0.000 0.990 381 E HN 0.131 nan 8.360 nan 0.000 0.426 382 F N 2.800 122.747 119.950 -0.005 0.000 2.420 382 F HA 0.114 4.640 4.527 -0.001 0.000 0.352 382 F C 1.231 177.045 175.800 0.024 0.000 1.108 382 F CA -0.464 57.547 58.000 0.017 0.000 1.162 382 F CB 1.087 40.096 39.000 0.015 0.000 1.118 382 F HN 0.367 nan 8.300 nan 0.000 0.510 383 T N -1.437 113.236 114.554 0.198 0.000 2.788 383 T HA 0.127 4.476 4.350 -0.001 0.000 0.280 383 T C 0.926 175.710 174.700 0.139 0.000 0.984 383 T CA -0.817 61.363 62.100 0.134 0.000 0.972 383 T CB 0.884 69.814 68.868 0.103 0.000 1.039 383 T HN 0.482 nan 8.240 nan 0.000 0.530 384 D N 0.350 120.808 120.400 0.097 0.000 2.144 384 D HA -0.069 4.570 4.640 -0.001 0.000 0.199 384 D C 1.953 178.307 176.300 0.091 0.000 0.984 384 D CA 1.296 55.343 54.000 0.078 0.000 0.834 384 D CB -0.128 40.706 40.800 0.056 0.000 0.955 384 D HN 0.704 nan 8.370 nan 0.000 0.465 385 E N 0.562 120.838 120.200 0.128 0.000 2.107 385 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 385 E C 1.625 178.343 176.600 0.195 0.000 0.982 385 E CA 0.766 57.273 56.400 0.179 0.000 0.809 385 E CB 0.008 29.846 29.700 0.230 0.000 0.756 385 E HN 0.215 nan 8.360 nan 0.000 0.459 386 D N -0.070 120.472 120.400 0.238 0.000 2.097 386 D HA -0.129 4.511 4.640 -0.001 0.000 0.195 386 D C 1.852 178.180 176.300 0.046 0.000 0.989 386 D CA 1.612 55.721 54.000 0.183 0.000 0.827 386 D CB -0.592 40.441 40.800 0.388 0.000 0.966 386 D HN 0.153 nan 8.370 nan 0.000 0.456 387 T N 0.812 115.404 114.554 0.062 0.000 2.746 387 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 387 T C 2.055 176.730 174.700 -0.041 0.000 1.039 387 T CA 1.518 63.607 62.100 -0.018 0.000 1.142 387 T CB -0.298 68.574 68.868 0.007 0.000 0.866 387 T HN 0.209 nan 8.240 nan 0.000 0.444 388 A N 1.046 123.858 122.820 -0.013 0.000 1.930 388 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 388 A C 2.231 179.786 177.584 -0.048 0.000 1.175 388 A CA 1.065 53.092 52.037 -0.018 0.000 0.627 388 A CB -0.688 18.319 19.000 0.012 0.000 0.815 388 A HN 0.399 nan 8.150 nan 0.000 0.443 389 L N -0.328 120.840 121.223 -0.092 0.000 2.056 389 L HA -0.031 4.309 4.340 -0.001 0.000 0.207 389 L C 2.229 179.013 176.870 -0.144 0.000 1.078 389 L CA 1.545 56.293 54.840 -0.153 0.000 0.749 389 L CB -0.420 41.430 42.059 -0.348 0.000 0.901 389 L HN 0.381 nan 8.230 nan 0.000 0.433 390 L N -0.599 120.537 121.223 -0.145 0.000 2.083 390 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 390 L C 2.673 179.481 176.870 -0.103 0.000 1.083 390 L CA 1.107 55.868 54.840 -0.131 0.000 0.752 390 L CB -0.945 41.021 42.059 -0.155 0.000 0.899 390 L HN 0.367 nan 8.230 nan 0.000 0.433 391 A N 0.056 122.824 122.820 -0.086 0.000 1.933 391 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 391 A C 2.531 180.083 177.584 -0.053 0.000 1.175 391 A CA 1.708 53.706 52.037 -0.065 0.000 0.628 391 A CB -0.636 18.335 19.000 -0.050 0.000 0.814 391 A HN 0.398 nan 8.150 nan 0.000 0.444 392 A N -0.252 122.538 122.820 -0.051 0.000 1.930 392 A HA 0.218 4.538 4.320 -0.001 0.000 0.217 392 A C 2.476 180.033 177.584 -0.045 0.000 1.175 392 A CA 1.911 53.925 52.037 -0.039 0.000 0.627 392 A CB -0.894 18.087 19.000 -0.032 0.000 0.815 392 A HN 0.985 nan 8.150 nan 0.000 0.443 393 A N -0.009 122.772 122.820 -0.065 0.000 1.898 393 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 393 A C 1.712 179.257 177.584 -0.065 0.000 1.181 393 A CA 1.736 53.731 52.037 -0.070 0.000 0.620 393 A CB -0.506 18.439 19.000 -0.091 0.000 0.819 393 A HN 0.418 nan 8.150 nan 0.000 0.442 394 D N 0.106 120.465 120.400 -0.068 0.000 2.219 394 D HA 0.012 4.652 4.640 -0.001 0.000 0.205 394 D C 1.919 178.186 176.300 -0.055 0.000 0.970 394 D CA 1.249 55.211 54.000 -0.064 0.000 0.851 394 D CB -0.228 40.532 40.800 -0.067 0.000 0.943 394 D HN 0.441 nan 8.370 nan 0.000 0.488 395 A N 0.080 122.872 122.820 -0.047 0.000 2.167 395 A HA 0.049 4.368 4.320 -0.001 0.000 0.214 395 A C 2.196 179.757 177.584 -0.038 0.000 1.151 395 A CA 0.123 52.137 52.037 -0.039 0.000 0.735 395 A CB -0.388 18.594 19.000 -0.030 0.000 0.802 395 A HN 0.168 nan 8.150 nan 0.000 0.467 396 L N -1.009 120.191 121.223 -0.039 0.000 2.046 396 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 396 L C 2.506 179.347 176.870 -0.048 0.000 1.077 396 L CA 1.135 55.959 54.840 -0.027 0.000 0.747 396 L CB -0.459 41.585 42.059 -0.025 0.000 0.896 396 L HN 0.488 nan 8.230 nan 0.000 0.432 397 L N 0.030 121.200 121.223 -0.088 0.000 2.012 397 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 397 L C 2.413 179.231 176.870 -0.086 0.000 1.073 397 L CA 1.891 56.647 54.840 -0.140 0.000 0.748 397 L CB -0.569 41.391 42.059 -0.166 0.000 0.891 397 L HN 0.238 nan 8.230 nan 0.000 0.431 398 E N -0.504 119.657 120.200 -0.065 0.000 2.072 398 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 398 E C 2.196 178.747 176.600 -0.082 0.000 0.985 398 E CA 1.328 57.695 56.400 -0.055 0.000 0.801 398 E CB -0.179 29.492 29.700 -0.048 0.000 0.750 398 E HN 0.628 nan 8.360 nan 0.000 0.452 399 R N 0.688 121.132 120.500 -0.094 0.000 2.090 399 R HA -0.018 4.321 4.340 -0.001 0.000 0.228 399 R C 2.123 178.279 176.300 -0.241 0.000 1.110 399 R CA 0.934 56.924 56.100 -0.183 0.000 0.973 399 R CB -0.573 29.662 30.300 -0.108 0.000 0.869 399 R HN -0.024 nan 8.270 nan 0.000 0.440 400 V N 1.806 121.703 119.914 -0.028 0.000 2.427 400 V HA -0.158 3.962 4.120 -0.001 0.000 0.248 400 V C 2.764 178.881 176.094 0.038 0.000 1.051 400 V CA 1.932 64.302 62.300 0.116 0.000 1.048 400 V CB -0.714 31.203 31.823 0.156 0.000 0.666 400 V HN 0.384 nan 8.190 nan 0.000 0.456 401 R N 0.209 120.714 120.500 0.009 0.000 2.091 401 R HA -0.219 4.121 4.340 -0.001 0.000 0.238 401 R C 2.264 178.500 176.300 -0.107 0.000 1.136 401 R CA 2.089 58.182 56.100 -0.011 0.000 0.959 401 R CB -0.188 30.179 30.300 0.111 0.000 0.856 401 R HN 0.615 nan 8.270 nan 0.000 0.437 402 E N -0.898 119.213 120.200 -0.148 0.000 2.077 402 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 402 E C 2.024 178.510 176.600 -0.190 0.000 0.989 402 E CA 1.212 57.499 56.400 -0.189 0.000 0.800 402 E CB -0.104 29.438 29.700 -0.264 0.000 0.746 402 E HN 0.508 nan 8.360 nan 0.000 0.452 403 H N -0.606 118.395 119.070 -0.114 0.000 2.357 403 H HA -0.092 4.464 4.556 -0.001 0.000 0.301 403 H C 1.901 177.042 175.328 -0.312 0.000 1.082 403 H CA 0.969 56.896 56.048 -0.202 0.000 1.342 403 H CB -0.386 29.248 29.762 -0.213 0.000 1.389 403 H HN 0.176 nan 8.280 nan 0.000 0.511 404 F N 1.209 120.944 119.950 -0.358 0.000 2.365 404 F HA -0.099 4.427 4.527 -0.001 0.000 0.300 404 F C 1.828 177.381 175.800 -0.411 0.000 1.090 404 F CA 0.884 58.561 58.000 -0.539 0.000 1.408 404 F CB 0.153 38.494 39.000 -1.098 0.000 1.060 404 F HN 0.039 nan 8.300 nan 0.000 0.534 405 D N -0.683 119.625 120.400 -0.153 0.000 2.355 405 D HA -0.042 4.597 4.640 -0.001 0.000 0.218 405 D C 2.381 178.610 176.300 -0.118 0.000 1.004 405 D CA 0.474 54.404 54.000 -0.117 0.000 0.880 405 D CB -0.000 40.757 40.800 -0.071 0.000 0.911 405 D HN 0.080 nan 8.370 nan 0.000 0.528 406 V N 1.585 121.401 119.914 -0.163 0.000 2.244 406 V HA -0.051 4.069 4.120 -0.001 0.000 0.244 406 V C -1.638 174.248 176.094 -0.347 0.000 1.042 406 V CA 1.154 63.358 62.300 -0.161 0.000 1.006 406 V CB -1.246 30.512 31.823 -0.107 0.000 0.641 406 V HN 0.199 nan 8.190 nan 0.000 0.446 407 P HA 0.442 nan 4.420 nan 0.000 0.288 407 P C -1.039 176.001 177.300 -0.433 0.000 1.267 407 P CA -0.135 62.648 63.100 -0.528 0.000 0.815 407 P CB 1.681 33.024 31.700 -0.595 0.000 0.989 408 A N 2.934 125.503 122.820 -0.419 0.000 3.409 408 A HA 0.311 4.630 4.320 -0.001 0.000 0.282 408 A C 0.899 178.139 177.584 -0.573 0.000 1.064 408 A CA -0.345 51.512 52.037 -0.300 0.000 0.889 408 A CB -0.365 18.493 19.000 -0.237 0.000 1.251 408 A HN 0.273 nan 8.150 nan 0.000 0.538 409 M N 0.887 120.084 119.600 -0.672 0.000 2.202 409 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 409 M C 2.210 178.240 176.300 -0.449 0.000 1.063 409 M CA 2.139 56.974 55.300 -0.774 0.000 1.097 409 M CB -0.738 31.386 32.600 -0.793 0.000 1.382 409 M HN 0.846 nan 8.290 nan 0.000 0.413 410 H N -0.284 118.571 119.070 -0.358 0.000 2.352 410 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 410 H C 1.931 177.090 175.328 -0.281 0.000 1.097 410 H CA 1.601 57.478 56.048 -0.285 0.000 1.311 410 H CB -1.118 28.518 29.762 -0.210 0.000 1.377 410 H HN 0.397 nan 8.280 nan 0.000 0.504 411 L N 0.594 121.204 121.223 -1.023 0.000 2.093 411 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 411 L C 3.175 179.624 176.870 -0.701 0.000 1.085 411 L CA 0.868 55.169 54.840 -0.899 0.000 0.755 411 L CB -0.539 40.776 42.059 -1.239 0.000 0.904 411 L HN 0.369 nan 8.230 nan 0.000 0.435 412 A N 0.291 122.794 122.820 -0.528 0.000 1.898 412 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 412 A C 2.245 179.859 177.584 0.050 0.000 1.181 412 A CA 1.296 53.287 52.037 -0.076 0.000 0.620 412 A CB -0.610 18.438 19.000 0.080 0.000 0.819 412 A HN 0.340 nan 8.150 nan 0.000 0.442 413 L N -0.790 120.433 121.223 -0.001 0.000 2.093 413 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 413 L C 2.588 179.564 176.870 0.176 0.000 1.085 413 L CA 1.468 56.391 54.840 0.139 0.000 0.755 413 L CB -0.550 41.488 42.059 -0.035 0.000 0.904 413 L HN 0.466 nan 8.230 nan 0.000 0.435 414 E N 0.131 120.336 120.200 0.009 0.000 2.077 414 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 414 E C 2.312 178.980 176.600 0.114 0.000 0.989 414 E CA 1.167 57.592 56.400 0.041 0.000 0.800 414 E CB -0.133 29.533 29.700 -0.057 0.000 0.746 414 E HN 0.505 nan 8.360 nan 0.000 0.452 415 A N 1.148 124.011 122.820 0.072 0.000 1.877 415 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 415 A C 2.161 179.825 177.584 0.134 0.000 1.186 415 A CA 1.121 53.219 52.037 0.102 0.000 0.620 415 A CB -0.576 18.499 19.000 0.125 0.000 0.822 415 A HN 0.137 nan 8.150 nan 0.000 0.443 416 I N -2.104 118.580 120.570 0.191 0.000 2.226 416 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 416 I C 2.516 178.703 176.117 0.116 0.000 1.100 416 I CA 1.083 62.477 61.300 0.158 0.000 1.374 416 I CB -0.306 37.829 38.000 0.225 0.000 1.057 416 I HN 0.539 nan 8.210 nan 0.000 0.413 417 W N 0.475 121.792 121.300 0.028 0.000 2.425 417 W HA -0.156 4.504 4.660 -0.001 0.000 0.277 417 W C 2.914 179.443 176.519 0.017 0.000 1.231 417 W CA 1.190 58.547 57.345 0.020 0.000 1.248 417 W CB -0.220 29.267 29.460 0.045 0.000 1.117 417 W HN 0.175 nan 8.180 nan 0.000 0.568 418 S N 0.103 115.920 115.700 0.194 0.000 2.368 418 S HA -0.147 4.322 4.470 -0.001 0.000 0.225 418 S C 1.754 176.384 174.600 0.050 0.000 1.030 418 S CA 1.514 59.780 58.200 0.109 0.000 0.999 418 S CB -0.422 62.832 63.200 0.090 0.000 0.844 418 S HN -0.033 nan 8.310 nan 0.000 0.459 419 V N 1.913 121.838 119.914 0.018 0.000 2.453 419 V HA -0.055 4.065 4.120 -0.001 0.000 0.247 419 V C 2.345 178.397 176.094 -0.070 0.000 1.048 419 V CA 1.461 63.745 62.300 -0.027 0.000 1.049 419 V CB -0.624 31.174 31.823 -0.041 0.000 0.672 419 V HN 0.457 nan 8.190 nan 0.000 0.457 420 L N 0.415 121.554 121.223 -0.141 0.000 2.083 420 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 420 L C 2.608 179.410 176.870 -0.113 0.000 1.083 420 L CA 1.683 56.386 54.840 -0.227 0.000 0.752 420 L CB -1.039 40.697 42.059 -0.539 0.000 0.899 420 L HN 0.470 nan 8.230 nan 0.000 0.433 421 G N -0.521 108.258 108.800 -0.035 0.000 2.418 421 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 421 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 421 G C 1.772 176.705 174.900 0.055 0.000 1.158 421 G CA 0.743 45.864 45.100 0.035 0.000 0.771 421 G HN 0.459 nan 8.290 nan 0.000 0.545 422 A N 1.133 123.980 122.820 0.045 0.000 1.933 422 A HA 0.286 4.606 4.320 -0.001 0.000 0.218 422 A C 2.780 180.426 177.584 0.103 0.000 1.175 422 A CA 2.162 54.239 52.037 0.067 0.000 0.628 422 A CB -0.682 18.340 19.000 0.036 0.000 0.814 422 A HN 0.750 nan 8.150 nan 0.000 0.444 423 A N -0.011 122.843 122.820 0.058 0.000 1.969 423 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 423 A C 1.975 179.690 177.584 0.218 0.000 1.169 423 A CA 1.530 53.629 52.037 0.102 0.000 0.635 423 A CB -0.531 18.465 19.000 -0.006 0.000 0.810 423 A HN 0.561 nan 8.150 nan 0.000 0.445 424 N N -0.253 118.527 118.700 0.135 0.000 2.142 424 N HA -0.094 4.645 4.740 -0.001 0.000 0.186 424 N C 1.878 177.531 175.510 0.238 0.000 1.023 424 N CA 1.067 54.215 53.050 0.163 0.000 0.852 424 N CB -0.298 38.236 38.487 0.079 0.000 0.998 424 N HN 0.494 nan 8.380 nan 0.000 0.424 425 R N -0.257 120.361 120.500 0.196 0.000 2.115 425 R HA -0.124 4.215 4.340 -0.001 0.000 0.230 425 R C 2.057 178.484 176.300 0.212 0.000 1.111 425 R CA 0.829 57.039 56.100 0.182 0.000 0.976 425 R CB -0.385 29.999 30.300 0.140 0.000 0.870 425 R HN 0.350 nan 8.270 nan 0.000 0.445 426 Y N 0.394 120.769 120.300 0.124 0.000 2.163 426 Y HA -0.238 4.312 4.550 -0.001 0.000 0.288 426 Y C 1.991 177.976 175.900 0.141 0.000 1.136 426 Y CA 1.420 59.587 58.100 0.111 0.000 1.147 426 Y CB -0.434 38.088 38.460 0.103 0.000 0.987 426 Y HN -0.055 nan 8.280 nan 0.000 0.509 427 F N 0.348 120.376 119.950 0.129 0.000 2.171 427 F HA -0.205 4.322 4.527 -0.001 0.000 0.300 427 F C 2.404 178.250 175.800 0.077 0.000 1.090 427 F CA 1.956 59.998 58.000 0.071 0.000 1.293 427 F CB -0.431 38.683 39.000 0.190 0.000 1.013 427 F HN 0.035 nan 8.300 nan 0.000 0.486 428 S N -0.067 115.803 115.700 0.284 0.000 2.371 428 S HA -0.056 4.413 4.470 -0.001 0.000 0.224 428 S C 2.262 176.888 174.600 0.042 0.000 1.029 428 S CA 0.847 59.224 58.200 0.296 0.000 0.978 428 S CB -0.647 62.729 63.200 0.294 0.000 0.833 428 S HN 0.459 nan 8.310 nan 0.000 0.466 429 A N 1.224 124.019 122.820 -0.042 0.000 1.969 429 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 429 A C 2.070 179.499 177.584 -0.258 0.000 1.169 429 A CA 0.939 52.909 52.037 -0.110 0.000 0.635 429 A CB -0.325 18.636 19.000 -0.065 0.000 0.810 429 A HN 0.334 nan 8.150 nan 0.000 0.445 430 Q N -0.485 119.068 119.800 -0.413 0.000 2.311 430 Q HA -0.031 4.309 4.340 -0.001 0.000 0.203 430 Q C -0.455 175.197 176.000 -0.580 0.000 0.954 430 Q CA 0.628 56.133 55.803 -0.498 0.000 0.885 430 Q CB -0.171 28.169 28.738 -0.664 0.000 0.963 430 Q HN 0.784 nan 8.270 nan 0.000 0.471 431 E N 0.394 120.089 120.200 -0.841 0.000 2.222 431 E HA -0.182 4.168 4.350 -0.001 0.000 0.189 431 E C -1.923 173.999 176.600 -1.130 0.000 1.415 431 E CA 0.188 55.712 56.400 -1.461 0.000 0.689 431 E CB -0.591 28.474 29.700 -1.058 0.000 1.107 431 E HN 0.336 nan 8.360 nan 0.000 0.350 432 P HA -0.162 nan 4.420 nan 0.000 0.226 432 P C 1.102 178.358 177.300 -0.073 0.000 1.153 432 P CA 1.187 64.142 63.100 -0.241 0.000 0.777 432 P CB -0.245 31.373 31.700 -0.137 0.000 0.794 433 W N -0.397 120.877 121.300 -0.044 0.000 2.519 433 W HA 0.046 4.706 4.660 -0.001 0.000 0.266 433 W C 1.343 177.811 176.519 -0.086 0.000 1.253 433 W CA 0.269 57.592 57.345 -0.037 0.000 1.274 433 W CB -1.654 27.808 29.460 0.004 0.000 1.114 433 W HN -0.312 nan 8.180 nan 0.000 0.596 434 V N 1.703 121.359 119.914 -0.429 0.000 2.500 434 V HA -0.154 3.966 4.120 -0.001 0.000 0.243 434 V C 2.379 178.332 176.094 -0.235 0.000 1.039 434 V CA 1.259 63.395 62.300 -0.273 0.000 1.053 434 V CB -0.710 30.899 31.823 -0.356 0.000 0.695 434 V HN 0.223 nan 8.190 nan 0.000 0.463 435 L N 0.833 121.892 121.223 -0.275 0.000 2.201 435 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 435 L C 2.763 179.438 176.870 -0.326 0.000 1.105 435 L CA 1.606 56.320 54.840 -0.210 0.000 0.775 435 L CB -0.652 41.349 42.059 -0.097 0.000 0.913 435 L HN 0.439 nan 8.230 nan 0.000 0.440 436 R N 0.596 120.755 120.500 -0.569 0.000 2.148 436 R HA -0.124 4.215 4.340 -0.001 0.000 0.227 436 R C 1.658 177.719 176.300 -0.399 0.000 1.103 436 R CA 1.092 56.676 56.100 -0.861 0.000 0.983 436 R CB -0.303 29.352 30.300 -1.075 0.000 0.874 436 R HN 0.261 nan 8.270 nan 0.000 0.451 437 K N 1.013 121.268 120.400 -0.243 0.000 2.404 437 K HA 0.132 4.451 4.320 -0.001 0.000 0.194 437 K C 0.233 176.766 176.600 -0.111 0.000 1.023 437 K CA -0.082 56.122 56.287 -0.139 0.000 1.094 437 K CB 0.695 33.147 32.500 -0.080 0.000 0.841 437 K HN 0.043 nan 8.250 nan 0.000 0.523 438 S N 1.094 116.717 115.700 -0.129 0.000 2.580 438 S HA 0.017 4.487 4.470 -0.001 0.000 0.274 438 S C 0.595 175.150 174.600 -0.075 0.000 1.329 438 S CA -0.577 57.567 58.200 -0.093 0.000 1.036 438 S CB 0.759 63.901 63.200 -0.096 0.000 0.919 438 S HN 0.107 nan 8.310 nan 0.000 0.515 439 D N 2.111 122.478 120.400 -0.055 0.000 2.213 439 D HA 0.117 4.757 4.640 -0.001 0.000 0.205 439 D C 0.814 177.092 176.300 -0.037 0.000 0.961 439 D CA 0.536 54.511 54.000 -0.042 0.000 0.853 439 D CB -0.297 40.483 40.800 -0.033 0.000 0.967 439 D HN 0.631 nan 8.370 nan 0.000 0.496 440 A N 0.712 123.508 122.820 -0.039 0.000 2.462 440 A HA 0.403 4.722 4.320 -0.001 0.000 0.243 440 A C 1.381 178.947 177.584 -0.030 0.000 1.076 440 A CA 0.413 52.430 52.037 -0.033 0.000 0.773 440 A CB 0.742 19.721 19.000 -0.035 0.000 1.010 440 A HN 0.143 nan 8.150 nan 0.000 0.493 441 A N 1.461 124.267 122.820 -0.023 0.000 2.015 441 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 441 A C 1.817 179.390 177.584 -0.018 0.000 1.163 441 A CA 1.838 53.864 52.037 -0.018 0.000 0.646 441 A CB -0.427 18.563 19.000 -0.016 0.000 0.806 441 A HN 0.986 nan 8.150 nan 0.000 0.448 442 E N 0.710 120.895 120.200 -0.024 0.000 2.085 442 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 442 E C 1.214 177.798 176.600 -0.027 0.000 0.994 442 E CA 1.803 58.186 56.400 -0.027 0.000 0.801 442 E CB -0.154 29.528 29.700 -0.030 0.000 0.743 442 E HN 0.543 nan 8.360 nan 0.000 0.453 443 D N -0.275 120.108 120.400 -0.030 0.000 2.183 443 D HA -0.106 4.533 4.640 -0.001 0.000 0.203 443 D C 1.866 178.171 176.300 0.008 0.000 0.969 443 D CA 0.649 54.630 54.000 -0.031 0.000 0.842 443 D CB -0.111 40.654 40.800 -0.059 0.000 0.957 443 D HN 0.247 nan 8.370 nan 0.000 0.484 444 Q N 0.410 120.216 119.800 0.011 0.000 2.172 444 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 444 Q C 2.033 178.097 176.000 0.107 0.000 0.964 444 Q CA 0.701 56.542 55.803 0.063 0.000 0.855 444 Q CB -0.113 28.640 28.738 0.024 0.000 0.918 444 Q HN 0.474 nan 8.270 nan 0.000 0.444 445 Q N 0.284 120.106 119.800 0.036 0.000 2.137 445 Q HA -0.125 4.215 4.340 -0.001 0.000 0.198 445 Q C 1.982 177.973 176.000 -0.015 0.000 0.960 445 Q CA 0.790 56.593 55.803 0.000 0.000 0.847 445 Q CB 0.179 28.896 28.738 -0.034 0.000 0.915 445 Q HN 0.028 nan 8.270 nan 0.000 0.448 446 R N -0.158 120.341 120.500 -0.002 0.000 2.092 446 R HA -0.130 4.210 4.340 -0.001 0.000 0.231 446 R C 1.852 178.161 176.300 0.015 0.000 1.119 446 R CA 1.297 57.386 56.100 -0.019 0.000 0.970 446 R CB -0.669 29.612 30.300 -0.032 0.000 0.864 446 R HN 0.329 nan 8.270 nan 0.000 0.440 447 F N 0.738 120.638 119.950 -0.084 0.000 2.171 447 F HA -0.121 4.405 4.527 -0.001 0.000 0.300 447 F C 1.787 177.576 175.800 -0.018 0.000 1.090 447 F CA 1.659 59.616 58.000 -0.072 0.000 1.293 447 F CB -0.089 38.873 39.000 -0.064 0.000 1.013 447 F HN -0.066 nan 8.300 nan 0.000 0.486 448 R N -0.597 119.814 120.500 -0.148 0.000 2.090 448 R HA -0.064 4.275 4.340 -0.001 0.000 0.228 448 R C 2.123 178.350 176.300 -0.122 0.000 1.110 448 R CA 1.793 57.773 56.100 -0.201 0.000 0.973 448 R CB -0.728 29.533 30.300 -0.065 0.000 0.869 448 R HN 0.249 nan 8.270 nan 0.000 0.440 449 T N 0.329 114.821 114.554 -0.104 0.000 2.777 449 T HA -0.081 4.269 4.350 -0.001 0.000 0.266 449 T C 1.942 176.687 174.700 0.075 0.000 1.040 449 T CA 1.191 63.237 62.100 -0.089 0.000 1.141 449 T CB -0.142 68.610 68.868 -0.193 0.000 0.868 449 T HN -0.028 nan 8.240 nan 0.000 0.444 450 V N 1.704 121.643 119.914 0.042 0.000 2.343 450 V HA -0.091 4.029 4.120 -0.001 0.000 0.247 450 V C 2.509 178.710 176.094 0.177 0.000 1.051 450 V CA 1.174 63.560 62.300 0.143 0.000 1.036 450 V CB -0.568 31.214 31.823 -0.068 0.000 0.654 450 V HN 0.378 nan 8.190 nan 0.000 0.451 451 L N -1.165 120.055 121.223 -0.005 0.000 2.109 451 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 451 L C 2.353 179.273 176.870 0.082 0.000 1.086 451 L CA 2.110 56.957 54.840 0.013 0.000 0.760 451 L CB -1.212 40.712 42.059 -0.224 0.000 0.910 451 L HN 0.480 nan 8.230 nan 0.000 0.437 452 Y N 1.149 121.445 120.300 -0.005 0.000 2.145 452 Y HA -0.286 4.264 4.550 -0.001 0.000 0.286 452 Y C 2.618 178.574 175.900 0.094 0.000 1.145 452 Y CA 2.383 60.508 58.100 0.041 0.000 1.148 452 Y CB -0.264 38.221 38.460 0.041 0.000 0.981 452 Y HN 0.111 nan 8.280 nan 0.000 0.507 453 T N -0.571 114.149 114.554 0.277 0.000 2.746 453 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 453 T C 1.713 176.415 174.700 0.002 0.000 1.039 453 T CA 2.005 64.205 62.100 0.167 0.000 1.142 453 T CB -0.619 68.382 68.868 0.222 0.000 0.866 453 T HN 0.429 nan 8.240 nan 0.000 0.444 454 T N 2.534 117.155 114.554 0.111 0.000 2.708 454 T HA 0.052 4.401 4.350 -0.001 0.000 0.266 454 T C 2.000 176.685 174.700 -0.025 0.000 1.037 454 T CA 0.870 63.034 62.100 0.106 0.000 1.146 454 T CB -0.460 68.584 68.868 0.293 0.000 0.865 454 T HN 0.253 nan 8.240 nan 0.000 0.435 455 L N 0.704 121.888 121.223 -0.065 0.000 2.083 455 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 455 L C 2.807 179.569 176.870 -0.180 0.000 1.083 455 L CA 1.267 56.035 54.840 -0.120 0.000 0.752 455 L CB -0.488 41.493 42.059 -0.130 0.000 0.899 455 L HN 0.254 nan 8.230 nan 0.000 0.433 456 E N 0.367 120.404 120.200 -0.271 0.000 2.077 456 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 456 E C 2.066 178.569 176.600 -0.161 0.000 0.989 456 E CA 1.341 57.583 56.400 -0.263 0.000 0.800 456 E CB -0.172 29.322 29.700 -0.343 0.000 0.746 456 E HN 0.182 nan 8.360 nan 0.000 0.452 457 V N -0.092 119.736 119.914 -0.142 0.000 2.295 457 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 457 V C 2.421 178.443 176.094 -0.119 0.000 1.049 457 V CA 1.621 63.846 62.300 -0.125 0.000 1.024 457 V CB -0.424 31.323 31.823 -0.126 0.000 0.648 457 V HN 0.210 nan 8.190 nan 0.000 0.447 458 V N -0.000 119.844 119.914 -0.116 0.000 2.407 458 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 458 V C 2.556 178.599 176.094 -0.086 0.000 1.055 458 V CA 2.341 64.576 62.300 -0.110 0.000 1.049 458 V CB -0.826 30.939 31.823 -0.097 0.000 0.662 458 V HN 0.503 nan 8.190 nan 0.000 0.455 459 R N 0.046 120.495 120.500 -0.086 0.000 2.073 459 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 459 R C 2.286 178.556 176.300 -0.049 0.000 1.134 459 R CA 1.990 58.051 56.100 -0.065 0.000 0.952 459 R CB -0.329 29.922 30.300 -0.081 0.000 0.850 459 R HN 0.464 nan 8.270 nan 0.000 0.433 460 I N 0.765 121.297 120.570 -0.065 0.000 2.226 460 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 460 I C 2.629 178.722 176.117 -0.042 0.000 1.100 460 I CA 1.320 62.589 61.300 -0.052 0.000 1.374 460 I CB -0.386 37.572 38.000 -0.070 0.000 1.057 460 I HN 0.299 nan 8.210 nan 0.000 0.413 461 A N 0.175 122.956 122.820 -0.065 0.000 1.877 461 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 461 A C 2.494 180.069 177.584 -0.016 0.000 1.186 461 A CA 2.280 54.275 52.037 -0.069 0.000 0.620 461 A CB -0.807 18.097 19.000 -0.161 0.000 0.822 461 A HN 0.395 nan 8.150 nan 0.000 0.443 462 S N -0.030 115.663 115.700 -0.011 0.000 2.368 462 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 462 S C 1.820 176.461 174.600 0.068 0.000 1.030 462 S CA 1.542 59.764 58.200 0.036 0.000 0.999 462 S CB -0.496 62.718 63.200 0.022 0.000 0.844 462 S HN 0.491 nan 8.310 nan 0.000 0.459 463 L N 0.755 122.014 121.223 0.060 0.000 2.083 463 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 463 L C 2.133 179.141 176.870 0.229 0.000 1.083 463 L CA 1.010 55.915 54.840 0.108 0.000 0.752 463 L CB -0.429 41.688 42.059 0.098 0.000 0.899 463 L HN 0.276 nan 8.230 nan 0.000 0.433 464 L N -0.966 120.348 121.223 0.152 0.000 2.240 464 L HA -0.110 4.230 4.340 -0.001 0.000 0.211 464 L C 2.032 179.030 176.870 0.214 0.000 1.106 464 L CA 0.578 55.493 54.840 0.126 0.000 0.793 464 L CB -0.066 41.987 42.059 -0.010 0.000 0.927 464 L HN 0.250 nan 8.230 nan 0.000 0.446 465 L N -1.002 120.342 121.223 0.202 0.000 2.591 465 L HA -0.025 4.314 4.340 -0.001 0.000 0.228 465 L C 2.252 179.264 176.870 0.236 0.000 1.133 465 L CA 0.133 55.124 54.840 0.252 0.000 0.880 465 L CB -0.207 41.999 42.059 0.244 0.000 1.033 465 L HN 0.301 nan 8.230 nan 0.000 0.450 466 Q N 0.522 120.435 119.800 0.189 0.000 2.112 466 Q HA -0.216 4.124 4.340 -0.001 0.000 0.206 466 Q C -0.510 175.573 176.000 0.138 0.000 0.987 466 Q CA 1.776 57.656 55.803 0.128 0.000 0.858 466 Q CB -0.955 27.809 28.738 0.044 0.000 0.905 466 Q HN 0.439 nan 8.270 nan 0.000 0.420 467 P HA -0.107 nan 4.420 nan 0.000 0.220 467 P C 1.156 178.596 177.300 0.233 0.000 1.148 467 P CA 1.028 64.244 63.100 0.194 0.000 0.803 467 P CB 0.118 31.970 31.700 0.253 0.000 0.782 468 V N -1.670 118.407 119.914 0.272 0.000 2.446 468 V HA 0.025 4.145 4.120 -0.001 0.000 0.244 468 V C 1.399 177.637 176.094 0.240 0.000 1.039 468 V CA 1.469 63.928 62.300 0.264 0.000 1.045 468 V CB -0.605 31.407 31.823 0.317 0.000 0.681 468 V HN 0.081 nan 8.190 nan 0.000 0.459 469 M N -0.085 119.660 119.600 0.242 0.000 2.126 469 M HA 0.302 4.781 4.480 -0.001 0.000 0.217 469 M C -2.290 174.112 176.300 0.170 0.000 0.873 469 M CA -1.375 54.062 55.300 0.228 0.000 0.707 469 M CB 2.119 34.901 32.600 0.305 0.000 1.515 469 M HN -0.003 nan 8.290 nan 0.000 0.369 470 P HA -0.151 nan 4.420 nan 0.000 0.214 470 P C 0.875 178.210 177.300 0.059 0.000 1.163 470 P CA 1.573 64.724 63.100 0.085 0.000 0.883 470 P CB 0.308 32.053 31.700 0.074 0.000 0.788 471 E N -0.774 119.457 120.200 0.052 0.000 2.072 471 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 471 E C 2.112 178.706 176.600 -0.011 0.000 0.982 471 E CA 1.108 57.519 56.400 0.017 0.000 0.803 471 E CB -0.359 29.349 29.700 0.014 0.000 0.755 471 E HN 0.159 nan 8.360 nan 0.000 0.453 472 S N 0.446 116.140 115.700 -0.009 0.000 2.368 472 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 472 S C 2.302 176.881 174.600 -0.036 0.000 1.029 472 S CA 1.705 59.839 58.200 -0.110 0.000 0.988 472 S CB -0.445 62.653 63.200 -0.169 0.000 0.838 472 S HN 0.483 nan 8.310 nan 0.000 0.462 473 T N 0.996 115.593 114.554 0.071 0.000 2.867 473 T HA 0.099 4.449 4.350 -0.001 0.000 0.268 473 T C 1.915 176.633 174.700 0.030 0.000 1.057 473 T CA 0.994 63.144 62.100 0.083 0.000 1.136 473 T CB -0.497 68.439 68.868 0.113 0.000 0.874 473 T HN 0.329 nan 8.240 nan 0.000 0.466 474 A N 2.271 125.099 122.820 0.013 0.000 1.902 474 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 474 A C 2.451 180.025 177.584 -0.018 0.000 1.181 474 A CA 1.613 53.646 52.037 -0.005 0.000 0.623 474 A CB -0.576 18.419 19.000 -0.008 0.000 0.818 474 A HN 0.561 nan 8.150 nan 0.000 0.443 475 K N -1.093 119.287 120.400 -0.034 0.000 2.097 475 K HA -0.042 4.278 4.320 -0.001 0.000 0.205 475 K C 1.859 178.435 176.600 -0.040 0.000 1.050 475 K CA 1.124 57.383 56.287 -0.047 0.000 0.938 475 K CB -0.286 32.166 32.500 -0.080 0.000 0.718 475 K HN 0.352 nan 8.250 nan 0.000 0.442 476 L N 1.300 122.503 121.223 -0.033 0.000 2.093 476 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 476 L C 1.803 178.670 176.870 -0.005 0.000 1.085 476 L CA 1.479 56.315 54.840 -0.008 0.000 0.755 476 L CB -0.250 41.832 42.059 0.038 0.000 0.904 476 L HN 0.118 nan 8.230 nan 0.000 0.435 477 L N -1.092 120.129 121.223 -0.004 0.000 2.217 477 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 477 L C 2.063 178.925 176.870 -0.013 0.000 1.107 477 L CA 0.607 55.443 54.840 -0.008 0.000 0.783 477 L CB -0.607 41.449 42.059 -0.006 0.000 0.919 477 L HN 0.231 nan 8.230 nan 0.000 0.442 478 D N 0.317 120.708 120.400 -0.014 0.000 2.117 478 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 478 D C 2.308 178.601 176.300 -0.012 0.000 0.987 478 D CA 1.264 55.256 54.000 -0.014 0.000 0.829 478 D CB -0.064 40.725 40.800 -0.017 0.000 0.961 478 D HN 0.287 nan 8.370 nan 0.000 0.460 479 L N 0.092 121.307 121.223 -0.013 0.000 2.291 479 L HA -0.038 4.302 4.340 -0.001 0.000 0.214 479 L C 2.027 178.892 176.870 -0.009 0.000 1.120 479 L CA 0.349 55.183 54.840 -0.010 0.000 0.799 479 L CB -0.118 41.935 42.059 -0.011 0.000 0.925 479 L HN -0.015 nan 8.230 nan 0.000 0.446 480 L N -0.360 120.855 121.223 -0.013 0.000 2.592 480 L HA 0.193 4.533 4.340 -0.001 0.000 0.227 480 L C 1.428 178.290 176.870 -0.014 0.000 1.127 480 L CA 0.338 55.167 54.840 -0.018 0.000 0.884 480 L CB -0.216 41.826 42.059 -0.028 0.000 1.065 480 L HN 0.399 nan 8.230 nan 0.000 0.457 481 G N 0.367 109.162 108.800 -0.008 0.000 2.179 481 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.257 481 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.257 481 G C 0.223 175.120 174.900 -0.005 0.000 1.010 481 G CA 0.184 45.282 45.100 -0.003 0.000 0.736 481 G HN 0.385 nan 8.290 nan 0.000 0.513 482 Q N 0.772 120.566 119.800 -0.010 0.000 2.296 482 Q HA 0.511 4.851 4.340 -0.001 0.000 0.262 482 Q C -1.975 174.018 176.000 -0.012 0.000 0.981 482 Q CA -1.524 54.272 55.803 -0.012 0.000 0.905 482 Q CB 0.727 29.455 28.738 -0.016 0.000 1.186 482 Q HN 0.283 nan 8.270 nan 0.000 0.399 483 P HA 0.017 nan 4.420 nan 0.000 0.268 483 P C -0.046 177.242 177.300 -0.019 0.000 1.205 483 P CA 0.018 63.111 63.100 -0.013 0.000 0.771 483 P CB 0.810 32.504 31.700 -0.011 0.000 0.858 484 T N -0.322 114.220 114.554 -0.020 0.000 2.915 484 T HA -0.129 4.221 4.350 -0.001 0.000 0.269 484 T C 0.996 175.677 174.700 -0.032 0.000 1.071 484 T CA 1.485 63.570 62.100 -0.026 0.000 1.132 484 T CB -0.544 68.311 68.868 -0.023 0.000 0.878 484 T HN 0.577 nan 8.240 nan 0.000 0.479 485 D N 1.449 121.832 120.400 -0.028 0.000 2.349 485 D HA -0.038 4.601 4.640 -0.001 0.000 0.224 485 D C 0.553 176.832 176.300 -0.035 0.000 1.029 485 D CA 0.224 54.205 54.000 -0.031 0.000 0.879 485 D CB -0.158 40.628 40.800 -0.024 0.000 0.906 485 D HN 0.393 nan 8.370 nan 0.000 0.528 486 E N 0.283 120.463 120.200 -0.034 0.000 3.896 486 E HA 0.314 4.663 4.350 -0.001 0.000 0.217 486 E C 0.160 176.735 176.600 -0.041 0.000 1.150 486 E CA -0.218 56.161 56.400 -0.034 0.000 1.338 486 E CB 0.753 30.440 29.700 -0.022 0.000 1.242 486 E HN 0.069 nan 8.360 nan 0.000 0.435 487 R N 0.371 120.833 120.500 -0.063 0.000 2.549 487 R HA 0.126 4.466 4.340 -0.001 0.000 0.344 487 R C -0.249 175.964 176.300 -0.145 0.000 0.979 487 R CA -0.287 55.766 56.100 -0.078 0.000 1.140 487 R CB 0.725 30.982 30.300 -0.071 0.000 1.377 487 R HN 0.136 nan 8.270 nan 0.000 0.541 488 D N 0.114 120.418 120.400 -0.159 0.000 2.377 488 D HA 0.039 4.678 4.640 -0.001 0.000 0.245 488 D C 0.970 177.173 176.300 -0.163 0.000 1.196 488 D CA -0.042 53.802 54.000 -0.261 0.000 0.962 488 D CB 0.524 41.210 40.800 -0.191 0.000 1.127 488 D HN -0.042 nan 8.370 nan 0.000 0.471 489 F N 0.100 119.947 119.950 -0.172 0.000 2.408 489 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 489 F C 2.505 178.230 175.800 -0.124 0.000 1.090 489 F CA 0.378 58.269 58.000 -0.182 0.000 1.427 489 F CB -0.010 38.825 39.000 -0.275 0.000 1.070 489 F HN 0.232 nan 8.300 nan 0.000 0.549 490 S N 0.379 116.111 115.700 0.053 0.000 2.423 490 S HA -0.119 4.351 4.470 -0.001 0.000 0.231 490 S C 2.022 176.626 174.600 0.006 0.000 1.014 490 S CA 0.649 58.857 58.200 0.014 0.000 0.965 490 S CB -0.468 62.723 63.200 -0.015 0.000 0.785 490 S HN 0.268 nan 8.310 nan 0.000 0.495 491 A N 1.511 124.334 122.820 0.005 0.000 2.119 491 A HA 0.263 4.583 4.320 -0.001 0.000 0.217 491 A C 2.010 179.596 177.584 0.003 0.000 1.153 491 A CA 0.675 52.711 52.037 -0.002 0.000 0.692 491 A CB -0.748 18.245 19.000 -0.011 0.000 0.799 491 A HN 0.586 nan 8.150 nan 0.000 0.458 492 I N -0.225 120.354 120.570 0.015 0.000 2.286 492 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 492 I C 2.850 178.956 176.117 -0.019 0.000 1.115 492 I CA 1.059 62.357 61.300 -0.003 0.000 1.392 492 I CB -0.239 37.755 38.000 -0.009 0.000 1.065 492 I HN 0.349 nan 8.210 nan 0.000 0.418 493 A N 0.380 123.191 122.820 -0.015 0.000 2.015 493 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 493 A C 0.939 178.514 177.584 -0.015 0.000 1.163 493 A CA 1.041 53.066 52.037 -0.019 0.000 0.646 493 A CB -0.507 18.483 19.000 -0.017 0.000 0.806 493 A HN 0.376 nan 8.150 nan 0.000 0.448 494 N N 1.645 120.340 118.700 -0.008 0.000 2.420 494 N HA 0.160 4.900 4.740 -0.001 0.000 0.249 494 N C -0.390 175.124 175.510 0.007 0.000 1.033 494 N CA -0.123 52.928 53.050 0.001 0.000 0.944 494 N CB 0.599 39.088 38.487 0.002 0.000 1.113 494 N HN 0.233 nan 8.380 nan 0.000 0.502 495 R N 1.136 121.650 120.500 0.023 0.000 2.698 495 R HA 0.077 4.417 4.340 -0.001 0.000 0.266 495 R C 0.697 177.036 176.300 0.064 0.000 1.026 495 R CA -0.247 55.883 56.100 0.050 0.000 1.102 495 R CB 0.889 31.263 30.300 0.123 0.000 0.978 495 R HN 0.599 nan 8.270 nan 0.000 0.436 496 I N 2.623 123.205 120.570 0.019 0.000 2.752 496 I HA -0.118 4.052 4.170 -0.001 0.000 0.289 496 I C 0.144 176.354 176.117 0.154 0.000 1.197 496 I CA 0.612 61.918 61.300 0.009 0.000 1.432 496 I CB 0.347 38.265 38.000 -0.136 0.000 1.359 496 I HN 0.310 nan 8.210 nan 0.000 0.571 497 K N 8.597 129.066 120.400 0.114 0.000 2.297 497 K HA 0.332 4.651 4.320 -0.001 0.000 0.286 497 K C -2.356 174.336 176.600 0.154 0.000 1.053 497 K CA -1.432 54.933 56.287 0.131 0.000 0.940 497 K CB 0.443 32.985 32.500 0.071 0.000 1.019 497 K HN 0.375 nan 8.250 nan 0.000 0.475 498 P HA 0.011 nan 4.420 nan 0.000 0.271 498 P C 0.626 177.971 177.300 0.075 0.000 1.216 498 P CA 0.420 63.601 63.100 0.134 0.000 0.776 498 P CB 0.905 32.643 31.700 0.063 0.000 0.881 499 G N 1.418 110.257 108.800 0.065 0.000 2.217 499 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.246 499 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.246 499 G C 0.263 175.186 174.900 0.040 0.000 0.990 499 G CA -0.008 45.119 45.100 0.044 0.000 0.627 499 G HN 0.593 nan 8.290 nan 0.000 0.522 500 T N 1.784 116.365 114.554 0.045 0.000 2.867 500 T HA 0.428 4.778 4.350 -0.001 0.000 0.297 500 T C 0.721 175.438 174.700 0.029 0.000 0.989 500 T CA 0.927 63.047 62.100 0.034 0.000 1.159 500 T CB 1.467 70.355 68.868 0.033 0.000 0.928 500 T HN 0.643 nan 8.240 nan 0.000 0.538 501 S N 3.298 119.011 115.700 0.022 0.000 2.531 501 S HA 0.360 4.830 4.470 -0.001 0.000 0.279 501 S C -0.271 174.339 174.600 0.016 0.000 1.305 501 S CA -0.747 57.465 58.200 0.019 0.000 1.058 501 S CB -0.216 62.993 63.200 0.016 0.000 0.899 501 S HN 0.491 nan 8.310 nan 0.000 0.493 502 L N 6.959 128.192 121.223 0.017 0.000 2.333 502 L HA 0.520 4.859 4.340 -0.001 0.000 0.280 502 L C -1.932 174.946 176.870 0.013 0.000 1.004 502 L CA -2.120 52.728 54.840 0.013 0.000 0.820 502 L CB 1.743 43.811 42.059 0.015 0.000 1.247 502 L HN 0.532 nan 8.230 nan 0.000 0.416 503 P HA 0.137 nan 4.420 nan 0.000 0.274 503 P C -0.508 176.797 177.300 0.008 0.000 1.246 503 P CA -0.524 62.580 63.100 0.007 0.000 0.795 503 P CB 0.779 32.480 31.700 0.001 0.000 1.006 504 A N 2.841 125.666 122.820 0.009 0.000 2.545 504 A HA 0.267 4.587 4.320 -0.001 0.000 0.253 504 A C -1.717 175.871 177.584 0.007 0.000 1.074 504 A CA -0.599 51.444 52.037 0.011 0.000 0.760 504 A CB -1.430 17.576 19.000 0.010 0.000 1.005 504 A HN 0.405 nan 8.150 nan 0.000 0.506 505 P HA 0.385 nan 4.420 nan 0.000 0.285 505 P C -0.438 176.865 177.300 0.004 0.000 1.259 505 P CA -0.193 62.911 63.100 0.006 0.000 0.794 505 P CB 1.451 33.159 31.700 0.013 0.000 0.940 506 S N 0.952 116.649 115.700 -0.005 0.000 2.667 506 S HA 0.756 5.225 4.470 -0.001 0.000 0.292 506 S C 0.193 174.786 174.600 -0.012 0.000 1.126 506 S CA -0.895 57.301 58.200 -0.006 0.000 0.881 506 S CB 1.033 64.226 63.200 -0.012 0.000 1.132 506 S HN 0.500 nan 8.310 nan 0.000 0.492 507 G N 0.124 108.920 108.800 -0.007 0.000 2.340 507 G HA2 0.408 4.368 3.960 -0.001 0.000 0.245 507 G HA3 0.408 4.368 3.960 -0.001 0.000 0.245 507 G C 0.390 175.261 174.900 -0.049 0.000 1.294 507 G CA -0.492 44.606 45.100 -0.002 0.000 0.896 507 G HN 0.614 nan 8.290 nan 0.000 0.522 508 I N 1.264 121.783 120.570 -0.085 0.000 3.039 508 I HA 0.210 4.380 4.170 -0.001 0.000 0.270 508 I C 0.316 176.151 176.117 -0.469 0.000 1.150 508 I CA 0.470 61.580 61.300 -0.316 0.000 1.448 508 I CB -0.418 37.314 38.000 -0.447 0.000 1.197 508 I HN 0.302 nan 8.210 nan 0.000 0.450 509 F N 4.463 124.429 119.950 0.028 0.000 2.307 509 F HA 0.399 4.925 4.527 -0.001 0.000 0.369 509 F C -2.055 173.776 175.800 0.052 0.000 1.076 509 F CA -2.209 55.817 58.000 0.044 0.000 1.149 509 F CB 0.285 39.309 39.000 0.041 0.000 1.410 509 F HN -0.086 nan 8.300 nan 0.000 0.481 510 P HA 0.155 nan 4.420 nan 0.000 0.274 510 P C -0.402 176.999 177.300 0.169 0.000 1.231 510 P CA -0.601 62.578 63.100 0.133 0.000 0.790 510 P CB 1.144 32.898 31.700 0.090 0.000 0.951 511 R N 1.727 122.308 120.500 0.135 0.000 2.389 511 R HA 0.158 4.497 4.340 -0.001 0.000 0.295 511 R C 0.044 176.445 176.300 0.167 0.000 1.075 511 R CA -0.380 55.809 56.100 0.149 0.000 1.005 511 R CB 0.044 30.404 30.300 0.100 0.000 0.987 511 R HN 0.469 nan 8.270 nan 0.000 0.452 512 Y N 0.000 120.358 120.300 0.097 0.000 2.660 512 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 512 Y CA 0.000 58.153 58.100 0.088 0.000 1.940 512 Y CB 0.000 38.560 38.460 0.166 0.000 1.050 512 Y HN 0.000 nan 8.280 nan 0.000 0.758