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 1k5q_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNMWVIGKSK AQDAKAIMVN GPQAGWYAPA YTYGIGLHGA GYDVTGNTPF DATA SEQUENCE AYPGLVFGHN GVISWGSTAG FGDDVDIFAE RLSAEKPGYY LHNGKWVKML DATA SEQUENCE SREETITVKN GQAETFTVWR TVHGNILQTD QTTQTAYAKS RAWDGKELAS DATA SEQUENCE LLAWTHQMKA KNWQEWTQQA AKQALTINWY YADVNGNIGY VHTGAYPDRQ DATA SEQUENCE SGHDPRLPVP GTGKWDWKGL LPFEMNPKVY NPQSGYIANW NNSPQKDYPA DATA SEQUENCE SDLFAFLWGG ADRVTEIDRL LEQKPRLTAD QAWDVIRQTS RQDLNLRLFL DATA SEQUENCE PTLQAATSGL TQSDPRRQLV ETLTRWDGIN LLNDDGKTWQ QPGSAILNVW DATA SEQUENCE LTSMLKRTVV AAVPMPFDKW YSASGYETTQ DGPTGSLNIS VGAKILYEAV DATA SEQUENCE QGDKSPIPQA VDLFAGKPQQ EVVLAALEDT WETLSKRYGN NVSNWKTPAM DATA SEQUENCE ALTFRANNFF GVPQAAAEET RHQAEYQNRG TENDMIVFSP TTSDRPVLAW DATA SEQUENCE DVVAPGQSGF IAPDGTVDKH YEDQLKMYEN FGRKSLWLTK QDVEAHKESQ DATA SEQUENCE EVLHVQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.772 174.600 0.286 0.000 1.055 1 S CA 0.000 58.401 58.200 0.335 0.000 1.107 1 S CB 0.000 63.381 63.200 0.302 0.000 0.593 2 N N 0.897 119.537 118.700 -0.100 0.000 2.483 2 N HA 0.915 5.752 4.740 0.163 0.000 0.285 2 N C -0.656 174.695 175.510 -0.266 0.000 1.210 2 N CA -0.902 51.992 53.050 -0.259 0.000 0.931 2 N CB 0.976 38.961 38.487 -0.837 0.000 1.220 2 N HN 0.919 nan 8.380 nan 0.000 0.542 3 M N -0.757 118.700 119.600 -0.239 0.000 2.389 3 M HA 0.505 5.082 4.480 0.163 0.000 0.291 3 M C -2.606 173.578 176.300 -0.193 0.000 1.128 3 M CA -0.385 54.624 55.300 -0.486 0.000 0.942 3 M CB 1.268 33.451 32.600 -0.695 0.000 1.783 3 M HN 0.795 nan 8.290 nan 0.000 0.501 4 W N 3.651 124.809 121.300 -0.236 0.000 2.957 4 W HA 0.817 5.574 4.660 0.161 0.000 0.336 4 W C -2.109 174.365 176.519 -0.075 0.000 1.087 4 W CA -1.257 56.009 57.345 -0.131 0.000 1.235 4 W CB 0.746 30.129 29.460 -0.128 0.000 1.399 4 W HN 0.506 nan 8.180 nan 0.000 0.480 5 V N 4.977 124.996 119.914 0.174 0.000 2.409 5 V HA 0.427 4.644 4.120 0.163 0.000 0.291 5 V C -0.063 176.154 176.094 0.206 0.000 1.020 5 V CA -0.985 61.402 62.300 0.144 0.000 0.848 5 V CB 1.158 33.080 31.823 0.165 0.000 0.990 5 V HN 0.608 nan 8.190 nan 0.000 0.430 6 I N 4.143 124.815 120.570 0.171 0.000 2.321 6 I HA 0.599 4.866 4.170 0.163 0.000 0.291 6 I C 1.040 177.223 176.117 0.111 0.000 0.998 6 I CA -0.003 61.390 61.300 0.154 0.000 1.227 6 I CB 1.537 39.610 38.000 0.123 0.000 1.368 6 I HN 0.721 nan 8.210 nan 0.000 0.466 7 G N 3.911 112.768 108.800 0.094 0.000 2.535 7 G HA2 0.207 4.264 3.960 0.163 0.000 0.303 7 G HA3 0.207 4.264 3.960 0.163 0.000 0.303 7 G C 0.651 175.571 174.900 0.034 0.000 1.237 7 G CA -0.511 44.617 45.100 0.046 0.000 0.986 7 G HN 0.716 nan 8.290 nan 0.000 0.494 8 K N -0.672 119.734 120.400 0.010 0.000 2.089 8 K HA -0.205 4.212 4.320 0.163 0.000 0.210 8 K C 2.571 179.176 176.600 0.009 0.000 1.048 8 K CA 2.215 58.507 56.287 0.008 0.000 0.926 8 K CB -0.234 32.260 32.500 -0.010 0.000 0.714 8 K HN 0.471 nan 8.250 nan 0.000 0.448 9 S N -0.367 115.335 115.700 0.004 0.000 2.515 9 S HA -0.034 4.533 4.470 0.163 0.000 0.231 9 S C 1.277 175.888 174.600 0.018 0.000 0.987 9 S CA 0.757 58.961 58.200 0.007 0.000 0.936 9 S CB 0.113 63.313 63.200 0.001 0.000 0.766 9 S HN 0.301 nan 8.310 nan 0.000 0.528 10 K N 0.339 120.757 120.400 0.030 0.000 2.477 10 K HA 0.432 4.849 4.320 0.163 0.000 0.208 10 K C -0.084 176.529 176.600 0.022 0.000 1.117 10 K CA 0.127 56.431 56.287 0.028 0.000 1.039 10 K CB 1.253 33.784 32.500 0.051 0.000 0.937 10 K HN 0.355 nan 8.250 nan 0.000 0.570 11 A N 1.538 124.375 122.820 0.028 0.000 2.309 11 A HA 0.345 4.763 4.320 0.163 0.000 0.298 11 A C -0.589 177.006 177.584 0.018 0.000 1.165 11 A CA -0.123 51.931 52.037 0.030 0.000 0.821 11 A CB 0.810 19.836 19.000 0.044 0.000 1.102 11 A HN 0.082 nan 8.150 nan 0.000 0.500 12 Q N 1.533 121.341 119.800 0.012 0.000 2.316 12 Q HA 0.425 4.863 4.340 0.163 0.000 0.264 12 Q C -0.683 175.324 176.000 0.011 0.000 0.987 12 Q CA 0.105 55.911 55.803 0.006 0.000 0.852 12 Q CB 0.845 29.580 28.738 -0.006 0.000 1.287 12 Q HN 0.736 nan 8.270 nan 0.000 0.448 13 D N 1.417 121.825 120.400 0.013 0.000 2.945 13 D HA -0.214 4.523 4.640 0.163 0.000 0.225 13 D C -0.795 175.522 176.300 0.029 0.000 1.158 13 D CA 1.380 55.391 54.000 0.018 0.000 0.805 13 D CB -1.348 39.460 40.800 0.013 0.000 1.098 13 D HN 0.644 nan 8.370 nan 0.000 0.426 14 A N -1.241 121.599 122.820 0.033 0.000 2.483 14 A HA 0.565 4.983 4.320 0.163 0.000 0.294 14 A C 0.152 177.767 177.584 0.051 0.000 1.077 14 A CA -0.517 51.548 52.037 0.048 0.000 0.633 14 A CB 0.912 19.943 19.000 0.052 0.000 1.318 14 A HN -0.094 nan 8.150 nan 0.000 0.455 15 K N -0.640 119.803 120.400 0.072 0.000 2.370 15 K HA 0.553 4.970 4.320 0.163 0.000 0.194 15 K C 0.243 176.889 176.600 0.076 0.000 1.070 15 K CA 1.056 57.381 56.287 0.064 0.000 0.998 15 K CB 1.179 33.714 32.500 0.058 0.000 0.911 15 K HN 1.035 nan 8.250 nan 0.000 0.533 16 A N 1.285 124.176 122.820 0.118 0.000 2.566 16 A HA 0.649 5.067 4.320 0.163 0.000 0.297 16 A C -1.551 176.106 177.584 0.123 0.000 1.059 16 A CA -0.693 51.424 52.037 0.133 0.000 0.691 16 A CB 1.136 20.243 19.000 0.177 0.000 1.282 16 A HN 0.100 nan 8.150 nan 0.000 0.401 17 I N 1.889 122.516 120.570 0.095 0.000 2.534 17 I HA 0.516 4.784 4.170 0.163 0.000 0.288 17 I C -0.487 175.654 176.117 0.039 0.000 1.077 17 I CA -0.256 61.078 61.300 0.058 0.000 1.051 17 I CB 2.245 40.289 38.000 0.073 0.000 1.234 17 I HN 0.780 nan 8.210 nan 0.000 0.425 18 M N 7.332 126.915 119.600 -0.029 0.000 2.190 18 M HA 0.672 5.250 4.480 0.163 0.000 0.312 18 M C -2.017 174.155 176.300 -0.214 0.000 0.990 18 M CA -0.540 54.701 55.300 -0.099 0.000 0.927 18 M CB 1.706 34.271 32.600 -0.059 0.000 1.571 18 M HN 0.368 nan 8.290 nan 0.000 0.427 19 V N 5.088 124.708 119.914 -0.490 0.000 2.525 19 V HA 0.487 4.704 4.120 0.163 0.000 0.299 19 V C -0.920 174.581 176.094 -0.988 0.000 1.034 19 V CA -0.707 61.143 62.300 -0.750 0.000 0.863 19 V CB 1.855 33.023 31.823 -1.092 0.000 0.999 19 V HN 0.959 nan 8.190 nan 0.000 0.423 20 N N 2.618 120.935 118.700 -0.639 0.000 2.258 20 N HA 0.735 5.572 4.740 0.163 0.000 0.299 20 N C -0.306 174.913 175.510 -0.484 0.000 1.047 20 N CA -0.417 52.334 53.050 -0.498 0.000 0.814 20 N CB 2.161 40.530 38.487 -0.197 0.000 1.413 20 N HN 0.886 nan 8.380 nan 0.000 0.478 21 G N 3.270 111.818 108.800 -0.421 0.000 3.712 21 G HA2 0.293 4.350 3.960 0.163 0.000 0.327 21 G HA3 0.293 4.350 3.960 0.163 0.000 0.327 21 G C -2.902 171.887 174.900 -0.184 0.000 1.566 21 G CA -0.840 44.063 45.100 -0.327 0.000 0.953 21 G HN 0.382 nan 8.290 nan 0.000 0.488 22 P HA 0.138 nan 4.420 nan 0.000 0.271 22 P C -0.730 176.529 177.300 -0.068 0.000 1.216 22 P CA 0.164 63.270 63.100 0.010 0.000 0.776 22 P CB 1.586 33.354 31.700 0.113 0.000 0.881 23 Q N 1.653 121.433 119.800 -0.033 0.000 2.394 23 Q HA 0.533 4.971 4.340 0.163 0.000 0.261 23 Q C -0.041 175.804 176.000 -0.258 0.000 1.023 23 Q CA -0.521 55.166 55.803 -0.193 0.000 0.720 23 Q CB 1.738 30.471 28.738 -0.008 0.000 1.241 23 Q HN 0.500 nan 8.270 nan 0.000 0.483 24 A N 2.077 124.581 122.820 -0.526 0.000 2.571 24 A HA 0.661 5.079 4.320 0.163 0.000 0.274 24 A C 0.613 177.967 177.584 -0.383 0.000 1.196 24 A CA 0.265 51.999 52.037 -0.504 0.000 0.957 24 A CB 0.434 18.899 19.000 -0.893 0.000 1.150 24 A HN 0.876 nan 8.150 nan 0.000 0.539 25 G N -1.408 106.970 108.800 -0.702 0.000 2.566 25 G HA2 -0.087 3.971 3.960 0.163 0.000 0.599 25 G HA3 -0.087 3.971 3.960 0.163 0.000 0.599 25 G C -0.842 173.298 174.900 -1.266 0.000 1.292 25 G CA -0.500 44.128 45.100 -0.785 0.000 0.922 25 G HN 0.539 nan 8.290 nan 0.000 0.514 26 W N -0.249 120.461 121.300 -0.983 0.000 2.656 26 W HA 0.673 5.466 4.660 0.222 0.000 0.327 26 W C -0.948 174.895 176.519 -1.127 0.000 1.041 26 W CA -0.611 56.179 57.345 -0.924 0.000 1.229 26 W CB 1.974 30.823 29.460 -1.017 0.000 1.397 26 W HN 0.553 nan 8.180 nan 0.000 0.479 27 Y N 0.524 120.931 120.300 0.179 0.000 2.581 27 Y HA 0.647 5.281 4.550 0.140 0.000 0.345 27 Y C -0.159 175.878 175.900 0.229 0.000 1.036 27 Y CA -1.437 56.778 58.100 0.192 0.000 1.042 27 Y CB 1.803 40.343 38.460 0.135 0.000 1.289 27 Y HN 0.372 nan 8.280 nan 0.000 0.471 28 A N 3.080 126.081 122.820 0.302 0.000 2.353 28 A HA 0.732 5.150 4.320 0.163 0.000 0.299 28 A C -2.943 174.706 177.584 0.108 0.000 1.089 28 A CA -1.906 50.206 52.037 0.126 0.000 0.736 28 A CB 1.091 20.124 19.000 0.054 0.000 1.195 28 A HN 0.378 nan 8.150 nan 0.000 0.447 29 P HA 0.321 nan 4.420 nan 0.000 0.274 29 P C 0.372 177.706 177.300 0.056 0.000 1.260 29 P CA 0.001 63.097 63.100 -0.008 0.000 0.793 29 P CB 0.604 32.305 31.700 0.002 0.000 1.048 30 A N 0.443 123.276 122.820 0.022 0.000 2.587 30 A HA -0.160 4.258 4.320 0.163 0.000 0.233 30 A C 1.152 178.772 177.584 0.061 0.000 1.049 30 A CA 0.157 52.235 52.037 0.069 0.000 0.754 30 A CB -0.953 18.054 19.000 0.011 0.000 0.977 30 A HN 0.685 nan 8.150 nan 0.000 0.509 31 Y N 2.647 122.936 120.300 -0.017 0.000 2.181 31 Y HA -0.075 4.573 4.550 0.163 0.000 0.288 31 Y C 1.673 177.439 175.900 -0.224 0.000 1.146 31 Y CA 2.055 60.074 58.100 -0.135 0.000 1.164 31 Y CB -0.355 38.099 38.460 -0.010 0.000 0.982 31 Y HN 0.801 nan 8.280 nan 0.000 0.515 32 T N -2.297 112.159 114.554 -0.164 0.000 2.937 32 T HA 0.363 4.811 4.350 0.163 0.000 0.283 32 T C -1.500 173.166 174.700 -0.057 0.000 1.012 32 T CA -0.606 61.373 62.100 -0.203 0.000 0.997 32 T CB 1.787 70.635 68.868 -0.033 0.000 1.136 32 T HN 0.169 nan 8.240 nan 0.000 0.551 33 Y N -0.144 120.057 120.300 -0.166 0.000 2.346 33 Y HA 0.568 5.213 4.550 0.158 0.000 0.332 33 Y C 0.148 176.005 175.900 -0.072 0.000 0.985 33 Y CA -0.751 57.279 58.100 -0.116 0.000 1.112 33 Y CB 1.426 39.803 38.460 -0.138 0.000 1.170 33 Y HN 1.112 nan 8.280 nan 0.000 0.447 34 G N 5.897 114.363 108.800 -0.557 0.000 2.355 34 G HA2 0.465 4.523 3.960 0.163 0.000 0.276 34 G HA3 0.465 4.523 3.960 0.163 0.000 0.276 34 G C -1.500 173.171 174.900 -0.382 0.000 1.198 34 G CA -0.136 44.747 45.100 -0.362 0.000 0.876 34 G HN 0.617 nan 8.290 nan 0.000 0.478 35 I N 1.353 121.852 120.570 -0.119 0.000 2.827 35 I HA 0.756 5.024 4.170 0.163 0.000 0.298 35 I C -0.150 175.950 176.117 -0.028 0.000 1.235 35 I CA -0.678 60.612 61.300 -0.017 0.000 1.021 35 I CB 2.359 40.433 38.000 0.124 0.000 1.259 35 I HN 0.650 nan 8.210 nan 0.000 0.427 36 G N 7.036 115.826 108.800 -0.017 0.000 2.590 36 G HA2 0.697 4.755 3.960 0.163 0.000 0.310 36 G HA3 0.697 4.755 3.960 0.163 0.000 0.310 36 G C -1.840 172.947 174.900 -0.188 0.000 1.347 36 G CA -0.585 44.473 45.100 -0.069 0.000 0.963 36 G HN 0.604 nan 8.290 nan 0.000 0.494 37 L N 2.721 123.669 121.223 -0.458 0.000 2.385 37 L HA 0.560 4.998 4.340 0.163 0.000 0.273 37 L C -0.850 175.645 176.870 -0.624 0.000 0.990 37 L CA -1.004 53.615 54.840 -0.367 0.000 0.821 37 L CB 2.351 44.275 42.059 -0.225 0.000 1.279 37 L HN 0.488 nan 8.230 nan 0.000 0.412 38 H N 2.549 121.671 119.070 0.088 0.000 3.172 38 H HA 0.669 5.323 4.556 0.164 0.000 0.322 38 H C -0.014 175.375 175.328 0.103 0.000 1.003 38 H CA -0.500 55.609 56.048 0.101 0.000 1.466 38 H CB 2.088 31.891 29.762 0.068 0.000 1.673 38 H HN 0.854 nan 8.280 nan 0.000 0.512 39 G N 0.553 109.479 108.800 0.211 0.000 2.347 39 G HA2 0.333 4.391 3.960 0.163 0.000 0.477 39 G HA3 0.333 4.391 3.960 0.163 0.000 0.477 39 G C -0.084 174.927 174.900 0.184 0.000 1.349 39 G CA -0.306 44.891 45.100 0.161 0.000 1.000 39 G HN 1.091 nan 8.290 nan 0.000 0.605 40 A N -1.386 121.510 122.820 0.126 0.000 2.799 40 A HA 0.357 4.774 4.320 0.163 0.000 0.287 40 A C 2.500 180.084 177.584 0.001 0.000 1.484 40 A CA 2.220 54.325 52.037 0.113 0.000 0.813 40 A CB -1.546 17.579 19.000 0.208 0.000 1.009 40 A HN 3.268 nan 8.150 nan 0.000 0.545 41 G N -4.309 104.466 108.800 -0.040 0.000 2.176 41 G HA2 -0.253 3.804 3.960 0.163 0.000 0.253 41 G HA3 -0.253 3.804 3.960 0.163 0.000 0.253 41 G C -0.044 174.706 174.900 -0.250 0.000 0.979 41 G CA 0.739 45.733 45.100 -0.176 0.000 0.641 41 G HN 1.468 nan 8.290 nan 0.000 0.530 42 Y N 0.092 120.429 120.300 0.061 0.000 2.457 42 Y HA 0.652 5.299 4.550 0.163 0.000 0.333 42 Y C 0.153 176.088 175.900 0.058 0.000 1.119 42 Y CA -0.972 57.161 58.100 0.054 0.000 1.143 42 Y CB 2.057 40.528 38.460 0.018 0.000 1.230 42 Y HN 0.038 nan 8.280 nan 0.000 0.469 43 D N 1.532 122.073 120.400 0.235 0.000 2.826 43 D HA 0.367 5.104 4.640 0.163 0.000 0.239 43 D C -1.736 174.639 176.300 0.125 0.000 1.329 43 D CA -0.106 54.005 54.000 0.186 0.000 0.854 43 D CB 0.359 41.295 40.800 0.227 0.000 1.494 43 D HN 0.375 nan 8.370 nan 0.000 0.540 44 V N -0.682 119.203 119.914 -0.048 0.000 3.102 44 V HA 0.973 5.191 4.120 0.163 0.000 0.312 44 V C -0.619 175.376 176.094 -0.166 0.000 1.135 44 V CA -0.527 61.761 62.300 -0.020 0.000 1.022 44 V CB 2.045 33.998 31.823 0.217 0.000 1.056 44 V HN 0.241 nan 8.190 nan 0.000 0.436 45 T N 0.369 114.783 114.554 -0.233 0.000 2.923 45 T HA 0.894 5.341 4.350 0.163 0.000 0.311 45 T C -0.241 174.336 174.700 -0.205 0.000 1.183 45 T CA 0.625 62.601 62.100 -0.207 0.000 1.020 45 T CB 1.104 69.841 68.868 -0.219 0.000 1.165 45 T HN 2.451 nan 8.240 nan 0.000 0.482 46 G N 3.102 111.840 108.800 -0.103 0.000 2.368 46 G HA2 0.398 4.456 3.960 0.163 0.000 0.269 46 G HA3 0.398 4.456 3.960 0.163 0.000 0.269 46 G C -1.855 173.050 174.900 0.009 0.000 1.291 46 G CA -0.128 44.947 45.100 -0.042 0.000 0.903 46 G HN 1.236 nan 8.290 nan 0.000 0.483 47 N N -1.849 116.913 118.700 0.104 0.000 2.525 47 N HA 0.765 5.603 4.740 0.163 0.000 0.270 47 N C -1.029 174.601 175.510 0.200 0.000 1.321 47 N CA -0.186 52.927 53.050 0.105 0.000 0.797 47 N CB 2.534 41.057 38.487 0.060 0.000 1.529 47 N HN 0.758 nan 8.380 nan 0.000 0.491 48 T N -0.397 114.209 114.554 0.086 0.000 2.982 48 T HA 0.513 4.961 4.350 0.163 0.000 0.321 48 T C -3.100 171.435 174.700 -0.276 0.000 1.229 48 T CA -1.339 60.719 62.100 -0.069 0.000 1.044 48 T CB 1.362 70.158 68.868 -0.119 0.000 1.184 48 T HN 0.420 nan 8.240 nan 0.000 0.477 49 P HA 0.301 nan 4.420 nan 0.000 0.267 49 P C -0.040 176.670 177.300 -0.984 0.000 1.205 49 P CA 0.257 62.821 63.100 -0.894 0.000 0.765 49 P CB -0.252 30.973 31.700 -0.793 0.000 0.828 50 F N 1.397 120.916 119.950 -0.719 0.000 3.105 50 F HA -0.291 4.319 4.527 0.139 0.000 0.280 50 F C 1.231 176.760 175.800 -0.453 0.000 0.894 50 F CA 0.892 58.604 58.000 -0.479 0.000 0.992 50 F CB -2.444 36.340 39.000 -0.360 0.000 1.047 50 F HN 0.549 nan 8.300 nan 0.000 0.607 51 A N -2.222 120.411 122.820 -0.312 0.000 2.687 51 A HA -0.241 4.176 4.320 0.163 0.000 0.299 51 A C 0.432 177.931 177.584 -0.141 0.000 1.497 51 A CA 0.790 52.685 52.037 -0.237 0.000 0.751 51 A CB -2.301 16.413 19.000 -0.477 0.000 1.048 51 A HN 0.512 nan 8.150 nan 0.000 0.464 52 Y N -1.443 118.794 120.300 -0.105 0.000 2.683 52 Y HA 0.221 4.856 4.550 0.142 0.000 0.340 52 Y C -0.384 175.428 175.900 -0.148 0.000 1.245 52 Y CA -0.785 57.226 58.100 -0.147 0.000 1.485 52 Y CB -0.421 37.895 38.460 -0.239 0.000 1.328 52 Y HN 0.210 nan 8.280 nan 0.000 0.603 53 P HA -0.121 nan 4.420 nan 0.000 0.216 53 P C 0.361 177.600 177.300 -0.102 0.000 1.153 53 P CA 1.841 64.899 63.100 -0.069 0.000 0.858 53 P CB 0.170 31.817 31.700 -0.088 0.000 0.789 54 G N -0.422 108.334 108.800 -0.073 0.000 2.338 54 G HA2 0.441 4.498 3.960 0.163 0.000 0.298 54 G HA3 0.441 4.498 3.960 0.163 0.000 0.298 54 G C -0.948 173.914 174.900 -0.063 0.000 1.140 54 G CA -0.327 44.727 45.100 -0.076 0.000 0.860 54 G HN -0.064 nan 8.290 nan 0.000 0.470 55 L N 2.723 123.953 121.223 0.010 0.000 2.369 55 L HA 0.123 4.560 4.340 0.163 0.000 0.279 55 L C 1.499 178.446 176.870 0.129 0.000 1.108 55 L CA 0.111 55.011 54.840 0.100 0.000 0.852 55 L CB 1.530 43.765 42.059 0.293 0.000 1.169 55 L HN 0.346 nan 8.230 nan 0.000 0.452 56 V N 3.359 123.144 119.914 -0.214 0.000 2.871 56 V HA -0.066 4.152 4.120 0.163 0.000 0.256 56 V C 0.075 175.963 176.094 -0.344 0.000 1.082 56 V CA 1.075 63.135 62.300 -0.399 0.000 1.105 56 V CB -0.689 30.530 31.823 -1.008 0.000 0.713 56 V HN 0.496 nan 8.190 nan 0.000 0.473 57 F N 0.008 120.149 119.950 0.319 0.000 2.610 57 F HA 0.791 5.392 4.527 0.123 0.000 0.355 57 F C 0.438 176.231 175.800 -0.013 0.000 1.140 57 F CA -0.561 57.531 58.000 0.154 0.000 1.037 57 F CB 1.358 40.405 39.000 0.079 0.000 1.287 57 F HN 0.003 nan 8.300 nan 0.000 0.457 58 G N 1.518 110.140 108.800 -0.298 0.000 2.428 58 G HA2 0.555 4.612 3.960 0.163 0.000 0.304 58 G HA3 0.555 4.612 3.960 0.163 0.000 0.304 58 G C -2.181 171.906 174.900 -1.355 0.000 1.303 58 G CA -0.730 44.042 45.100 -0.546 0.000 0.825 58 G HN 0.844 nan 8.290 nan 0.000 0.484 59 H N -2.208 116.248 119.070 -1.023 0.000 2.990 59 H HA 0.701 5.353 4.556 0.161 0.000 0.336 59 H C -0.280 174.862 175.328 -0.311 0.000 1.306 59 H CA -0.522 54.956 56.048 -0.950 0.000 1.118 59 H CB 1.547 31.018 29.762 -0.486 0.000 1.856 59 H HN 0.536 nan 8.280 nan 0.000 0.538 60 N N -0.181 118.582 118.700 0.105 0.000 2.365 60 N HA 0.238 5.075 4.740 0.163 0.000 0.257 60 N C 1.024 176.716 175.510 0.303 0.000 1.287 60 N CA -0.071 53.118 53.050 0.231 0.000 0.882 60 N CB 0.867 39.594 38.487 0.401 0.000 1.250 60 N HN 1.277 nan 8.380 nan 0.000 0.507 61 G N -1.003 108.113 108.800 0.527 0.000 2.205 61 G HA2 -0.321 3.737 3.960 0.163 0.000 0.261 61 G HA3 -0.321 3.737 3.960 0.163 0.000 0.261 61 G C 0.515 175.631 174.900 0.360 0.000 0.980 61 G CA 0.666 46.022 45.100 0.428 0.000 0.632 61 G HN 0.324 nan 8.290 nan 0.000 0.533 62 V N 0.230 120.313 119.914 0.281 0.000 3.058 62 V HA 0.469 4.687 4.120 0.163 0.000 0.233 62 V C 1.001 176.946 176.094 -0.248 0.000 1.255 62 V CA 1.521 63.847 62.300 0.044 0.000 1.267 62 V CB 0.318 32.188 31.823 0.078 0.000 1.049 62 V HN 0.818 nan 8.190 nan 0.000 0.486 63 I N -1.107 119.455 120.570 -0.015 0.000 3.042 63 I HA 0.891 5.158 4.170 0.163 0.000 0.310 63 I C -0.543 175.672 176.117 0.163 0.000 1.117 63 I CA -0.492 60.685 61.300 -0.206 0.000 1.003 63 I CB 2.452 40.304 38.000 -0.247 0.000 1.228 63 I HN 0.119 nan 8.210 nan 0.000 0.443 64 S N 1.899 117.631 115.700 0.053 0.000 2.599 64 S HA 0.867 5.434 4.470 0.163 0.000 0.294 64 S C -1.466 173.123 174.600 -0.018 0.000 1.094 64 S CA -0.584 57.559 58.200 -0.094 0.000 0.931 64 S CB 1.441 64.617 63.200 -0.039 0.000 1.093 64 S HN 1.008 nan 8.310 nan 0.000 0.488 65 W N -0.299 121.054 121.300 0.087 0.000 3.083 65 W HA 0.907 5.659 4.660 0.153 0.000 0.333 65 W C -0.345 176.304 176.519 0.216 0.000 1.217 65 W CA -0.766 56.654 57.345 0.125 0.000 1.170 65 W CB 0.882 30.425 29.460 0.138 0.000 1.437 65 W HN 1.049 nan 8.180 nan 0.000 0.557 66 G N 0.190 109.340 108.800 0.584 0.000 2.645 66 G HA2 0.687 4.744 3.960 0.163 0.000 0.292 66 G HA3 0.687 4.744 3.960 0.163 0.000 0.292 66 G C -1.713 173.636 174.900 0.748 0.000 1.415 66 G CA -1.045 44.416 45.100 0.601 0.000 0.785 66 G HN 0.662 nan 8.290 nan 0.000 0.483 67 S N -1.409 114.763 115.700 0.786 0.000 2.607 67 S HA 0.903 5.470 4.470 0.163 0.000 0.273 67 S C -0.716 174.364 174.600 0.800 0.000 1.148 67 S CA -0.300 58.418 58.200 0.863 0.000 0.833 67 S CB 2.044 65.732 63.200 0.813 0.000 1.130 67 S HN 1.518 nan 8.310 nan 0.000 0.470 68 T N -1.521 113.504 114.554 0.785 0.000 2.932 68 T HA 0.785 5.232 4.350 0.163 0.000 0.318 68 T C -0.502 174.538 174.700 0.567 0.000 1.265 68 T CA -0.766 61.706 62.100 0.621 0.000 1.036 68 T CB 1.276 70.506 68.868 0.602 0.000 1.209 68 T HN 0.930 nan 8.240 nan 0.000 0.484 69 A N 0.992 124.101 122.820 0.483 0.000 2.540 69 A HA 0.559 4.977 4.320 0.163 0.000 0.239 69 A C 1.512 179.378 177.584 0.469 0.000 1.061 69 A CA 0.202 52.432 52.037 0.322 0.000 0.758 69 A CB -0.411 18.655 19.000 0.111 0.000 0.991 69 A HN 1.380 nan 8.150 nan 0.000 0.502 70 G N 0.549 109.546 108.800 0.329 0.000 2.426 70 G HA2 0.210 4.268 3.960 0.163 0.000 0.214 70 G HA3 0.210 4.268 3.960 0.163 0.000 0.214 70 G C 0.405 175.796 174.900 0.817 0.000 1.156 70 G CA 0.430 45.880 45.100 0.583 0.000 0.802 70 G HN 0.876 nan 8.290 nan 0.000 0.534 71 F N 0.118 120.276 119.950 0.347 0.000 3.067 71 F HA -0.165 4.415 4.527 0.088 0.000 0.279 71 F C 1.465 177.351 175.800 0.144 0.000 0.945 71 F CA -0.041 57.981 58.000 0.037 0.000 0.948 71 F CB -1.502 37.306 39.000 -0.320 0.000 0.898 71 F HN 0.318 nan 8.300 nan 0.000 0.746 72 G N -0.229 108.903 108.800 0.554 0.000 2.547 72 G HA2 0.409 4.466 3.960 0.163 0.000 0.291 72 G HA3 0.409 4.466 3.960 0.163 0.000 0.291 72 G C -0.824 174.259 174.900 0.305 0.000 1.211 72 G CA -0.331 45.116 45.100 0.578 0.000 0.950 72 G HN 0.162 nan 8.290 nan 0.000 0.504 73 D N -0.065 120.447 120.400 0.187 0.000 2.456 73 D HA 0.189 4.927 4.640 0.163 0.000 0.219 73 D C 0.021 176.453 176.300 0.220 0.000 1.126 73 D CA -0.626 53.444 54.000 0.118 0.000 0.890 73 D CB 0.887 41.684 40.800 -0.006 0.000 1.025 73 D HN 0.311 nan 8.370 nan 0.000 0.511 74 D N 1.922 122.467 120.400 0.241 0.000 2.462 74 D HA 0.073 4.811 4.640 0.163 0.000 0.221 74 D C -0.372 176.012 176.300 0.139 0.000 1.173 74 D CA -0.309 53.786 54.000 0.159 0.000 0.831 74 D CB 0.144 41.004 40.800 0.099 0.000 1.001 74 D HN 0.031 nan 8.370 nan 0.000 0.499 75 V N 0.729 120.748 119.914 0.175 0.000 2.569 75 V HA 0.377 4.594 4.120 0.163 0.000 0.301 75 V C -1.019 175.222 176.094 0.245 0.000 1.044 75 V CA -0.801 61.630 62.300 0.218 0.000 0.874 75 V CB 2.108 34.018 31.823 0.145 0.000 1.002 75 V HN -0.024 nan 8.190 nan 0.000 0.424 76 D N 3.408 124.040 120.400 0.386 0.000 2.419 76 D HA 0.657 5.394 4.640 0.163 0.000 0.234 76 D C -0.635 175.734 176.300 0.114 0.000 1.014 76 D CA -0.338 53.820 54.000 0.264 0.000 0.919 76 D CB 2.925 43.995 40.800 0.450 0.000 1.366 76 D HN 0.331 nan 8.370 nan 0.000 0.490 77 I N 1.141 121.682 120.570 -0.049 0.000 2.404 77 I HA 0.298 4.565 4.170 0.163 0.000 0.293 77 I C -0.744 175.261 176.117 -0.186 0.000 0.992 77 I CA -0.712 60.577 61.300 -0.019 0.000 1.149 77 I CB 1.047 39.026 38.000 -0.034 0.000 1.315 77 I HN 0.065 nan 8.210 nan 0.000 0.446 78 F N 4.493 124.384 119.950 -0.100 0.000 2.415 78 F HA 0.481 5.104 4.527 0.161 0.000 0.348 78 F C 0.684 176.449 175.800 -0.059 0.000 1.119 78 F CA -0.617 57.248 58.000 -0.225 0.000 1.069 78 F CB 1.565 40.141 39.000 -0.708 0.000 1.124 78 F HN 0.419 nan 8.300 nan 0.000 0.472 79 A N 4.325 127.183 122.820 0.063 0.000 2.437 79 A HA 0.329 4.746 4.320 0.163 0.000 0.303 79 A C 0.123 177.657 177.584 -0.083 0.000 1.324 79 A CA -0.606 51.370 52.037 -0.102 0.000 0.983 79 A CB -0.362 18.581 19.000 -0.095 0.000 1.142 79 A HN 0.625 nan 8.150 nan 0.000 0.541 80 E N 1.422 121.560 120.200 -0.104 0.000 2.343 80 E HA 0.194 4.642 4.350 0.163 0.000 0.269 80 E C -0.104 176.498 176.600 0.002 0.000 1.047 80 E CA -0.387 56.007 56.400 -0.010 0.000 0.874 80 E CB 1.399 31.063 29.700 -0.061 0.000 1.033 80 E HN 0.632 nan 8.360 nan 0.000 0.409 81 R N 2.729 123.282 120.500 0.089 0.000 2.229 81 R HA 0.352 4.790 4.340 0.163 0.000 0.328 81 R C -0.498 175.956 176.300 0.256 0.000 1.009 81 R CA -0.260 55.904 56.100 0.106 0.000 0.864 81 R CB 0.274 30.604 30.300 0.051 0.000 1.085 81 R HN 0.394 nan 8.270 nan 0.000 0.453 82 L N 1.618 122.991 121.223 0.250 0.000 2.335 82 L HA 0.588 5.026 4.340 0.163 0.000 0.268 82 L C -0.073 176.985 176.870 0.314 0.000 1.016 82 L CA -1.037 53.993 54.840 0.317 0.000 0.805 82 L CB 1.896 44.024 42.059 0.116 0.000 1.311 82 L HN 0.563 nan 8.230 nan 0.000 0.456 83 S N -0.955 114.809 115.700 0.107 0.000 2.619 83 S HA 0.538 5.105 4.470 0.163 0.000 0.280 83 S C 0.423 174.937 174.600 -0.144 0.000 1.150 83 S CA -0.075 58.052 58.200 -0.122 0.000 0.978 83 S CB 1.783 64.597 63.200 -0.643 0.000 1.041 83 S HN 0.697 nan 8.310 nan 0.000 0.485 84 A N 3.687 126.447 122.820 -0.100 0.000 2.024 84 A HA -0.035 4.383 4.320 0.163 0.000 0.220 84 A C 1.653 179.164 177.584 -0.121 0.000 1.164 84 A CA 1.416 53.400 52.037 -0.088 0.000 0.643 84 A CB -0.373 18.591 19.000 -0.060 0.000 0.806 84 A HN 0.805 nan 8.150 nan 0.000 0.451 85 E N -0.060 120.032 120.200 -0.179 0.000 2.435 85 E HA 0.015 4.463 4.350 0.163 0.000 0.195 85 E C 0.159 176.599 176.600 -0.267 0.000 1.029 85 E CA 0.659 56.937 56.400 -0.204 0.000 0.865 85 E CB 0.020 29.587 29.700 -0.222 0.000 0.833 85 E HN 0.617 nan 8.360 nan 0.000 0.510 86 K N 1.639 121.846 120.400 -0.322 0.000 3.022 86 K HA 0.229 4.647 4.320 0.163 0.000 0.178 86 K C -2.569 173.984 176.600 -0.078 0.000 1.089 86 K CA -1.550 54.536 56.287 -0.334 0.000 0.916 86 K CB 1.475 33.580 32.500 -0.659 0.000 1.159 86 K HN -0.042 nan 8.250 nan 0.000 0.592 87 P HA -0.057 nan 4.420 nan 0.000 0.266 87 P C 0.751 178.133 177.300 0.137 0.000 1.195 87 P CA 1.003 64.102 63.100 -0.003 0.000 0.768 87 P CB 0.946 32.633 31.700 -0.021 0.000 0.838 88 G N 0.766 109.561 108.800 -0.008 0.000 2.176 88 G HA2 -0.221 3.836 3.960 0.163 0.000 0.253 88 G HA3 -0.221 3.836 3.960 0.163 0.000 0.253 88 G C -0.454 174.497 174.900 0.085 0.000 0.979 88 G CA -0.111 45.024 45.100 0.058 0.000 0.641 88 G HN 0.497 nan 8.290 nan 0.000 0.530 89 Y N -0.660 119.707 120.300 0.112 0.000 2.633 89 Y HA 0.741 5.389 4.550 0.163 0.000 0.339 89 Y C 0.125 176.276 175.900 0.418 0.000 1.045 89 Y CA -1.160 57.073 58.100 0.222 0.000 1.098 89 Y CB 1.734 40.290 38.460 0.161 0.000 1.296 89 Y HN 0.505 nan 8.280 nan 0.000 0.494 90 Y N -0.590 120.017 120.300 0.512 0.000 2.581 90 Y HA 0.634 5.282 4.550 0.164 0.000 0.337 90 Y C -2.085 173.885 175.900 0.117 0.000 1.108 90 Y CA -1.648 56.667 58.100 0.359 0.000 1.033 90 Y CB 0.785 39.330 38.460 0.141 0.000 1.318 90 Y HN 0.498 nan 8.280 nan 0.000 0.459 91 L N 4.587 125.660 121.223 -0.250 0.000 2.281 91 L HA 0.456 4.893 4.340 0.163 0.000 0.285 91 L C -0.929 175.868 176.870 -0.122 0.000 1.074 91 L CA 0.256 54.691 54.840 -0.675 0.000 0.817 91 L CB 0.112 41.525 42.059 -1.077 0.000 1.168 91 L HN 0.891 nan 8.230 nan 0.000 0.434 92 H N 5.596 124.507 119.070 -0.264 0.000 3.017 92 H HA 0.233 4.887 4.556 0.163 0.000 0.340 92 H C -0.534 174.717 175.328 -0.128 0.000 1.014 92 H CA -0.647 55.346 56.048 -0.090 0.000 1.341 92 H CB 0.950 30.701 29.762 -0.019 0.000 1.739 92 H HN 0.745 nan 8.280 nan 0.000 0.506 93 N N 3.399 121.866 118.700 -0.390 0.000 2.696 93 N HA -0.176 4.661 4.740 0.163 0.000 0.256 93 N C 1.145 176.527 175.510 -0.214 0.000 1.031 93 N CA 1.556 54.407 53.050 -0.333 0.000 0.730 93 N CB -1.366 36.864 38.487 -0.430 0.000 0.894 93 N HN 1.085 nan 8.380 nan 0.000 0.544 94 G N -1.254 107.427 108.800 -0.199 0.000 2.196 94 G HA2 -0.374 3.684 3.960 0.163 0.000 0.268 94 G HA3 -0.374 3.684 3.960 0.163 0.000 0.268 94 G C -0.002 174.784 174.900 -0.190 0.000 0.975 94 G CA 1.258 46.252 45.100 -0.177 0.000 0.648 94 G HN 0.598 nan 8.290 nan 0.000 0.538 95 K N -1.106 119.166 120.400 -0.213 0.000 2.371 95 K HA 0.412 4.830 4.320 0.163 0.000 0.251 95 K C -0.984 175.484 176.600 -0.220 0.000 0.934 95 K CA -1.031 55.168 56.287 -0.147 0.000 0.798 95 K CB 1.559 34.027 32.500 -0.052 0.000 1.204 95 K HN 0.105 nan 8.250 nan 0.000 0.427 96 W N 2.451 123.735 121.300 -0.027 0.000 2.585 96 W HA 0.172 4.929 4.660 0.162 0.000 0.337 96 W C -0.022 176.525 176.519 0.047 0.000 1.226 96 W CA -0.507 56.834 57.345 -0.008 0.000 1.463 96 W CB 0.445 29.893 29.460 -0.020 0.000 1.458 96 W HN 0.102 nan 8.180 nan 0.000 0.458 97 V N 4.553 124.420 119.914 -0.079 0.000 2.546 97 V HA 0.141 4.358 4.120 0.163 0.000 0.284 97 V C 0.567 176.458 176.094 -0.339 0.000 1.050 97 V CA -1.437 60.701 62.300 -0.271 0.000 0.981 97 V CB 1.139 32.572 31.823 -0.650 0.000 0.990 97 V HN 0.305 nan 8.190 nan 0.000 0.474 98 K N 4.689 124.876 120.400 -0.355 0.000 2.368 98 K HA 0.339 4.756 4.320 0.163 0.000 0.282 98 K C -0.054 176.418 176.600 -0.214 0.000 1.035 98 K CA -0.299 55.530 56.287 -0.764 0.000 0.973 98 K CB 0.436 32.558 32.500 -0.631 0.000 0.957 98 K HN 0.620 nan 8.250 nan 0.000 0.474 99 M N 3.715 123.297 119.600 -0.029 0.000 2.202 99 M HA 0.175 4.752 4.480 0.163 0.000 0.316 99 M C 0.088 176.460 176.300 0.119 0.000 1.138 99 M CA -0.349 55.099 55.300 0.246 0.000 1.151 99 M CB 0.494 33.320 32.600 0.376 0.000 1.422 99 M HN 0.391 nan 8.290 nan 0.000 0.471 100 L N 1.080 122.359 121.223 0.092 0.000 2.350 100 L HA 0.455 4.893 4.340 0.163 0.000 0.275 100 L C 0.175 177.007 176.870 -0.064 0.000 1.099 100 L CA -0.251 54.585 54.840 -0.007 0.000 0.808 100 L CB 1.173 43.210 42.059 -0.036 0.000 1.149 100 L HN 0.861 nan 8.230 nan 0.000 0.442 101 S N 2.733 118.303 115.700 -0.217 0.000 2.579 101 S HA 0.864 5.432 4.470 0.163 0.000 0.272 101 S C -1.017 173.336 174.600 -0.411 0.000 1.141 101 S CA -1.043 56.852 58.200 -0.509 0.000 0.843 101 S CB 2.596 65.180 63.200 -1.027 0.000 1.122 101 S HN 0.783 nan 8.310 nan 0.000 0.468 102 R N 0.383 120.596 120.500 -0.479 0.000 2.680 102 R HA 0.618 5.056 4.340 0.163 0.000 0.269 102 R C -1.712 174.346 176.300 -0.402 0.000 1.026 102 R CA -0.837 55.052 56.100 -0.351 0.000 0.889 102 R CB 1.077 31.219 30.300 -0.263 0.000 1.241 102 R HN 0.516 nan 8.270 nan 0.000 0.463 103 E N 1.925 121.936 120.200 -0.316 0.000 2.227 103 E HA 0.268 4.715 4.350 0.163 0.000 0.282 103 E C -0.657 175.740 176.600 -0.339 0.000 1.015 103 E CA -0.513 55.696 56.400 -0.318 0.000 0.823 103 E CB 1.548 31.125 29.700 -0.205 0.000 1.081 103 E HN 0.403 nan 8.360 nan 0.000 0.396 104 E N 1.075 120.976 120.200 -0.497 0.000 2.256 104 E HA 0.455 4.903 4.350 0.163 0.000 0.267 104 E C -0.858 175.597 176.600 -0.241 0.000 0.892 104 E CA -0.689 55.450 56.400 -0.435 0.000 0.775 104 E CB 2.197 31.472 29.700 -0.708 0.000 1.207 104 E HN 0.183 nan 8.360 nan 0.000 0.420 105 T N 2.717 117.230 114.554 -0.067 0.000 2.847 105 T HA 0.393 4.840 4.350 0.163 0.000 0.291 105 T C 0.023 174.771 174.700 0.081 0.000 0.998 105 T CA -0.597 61.526 62.100 0.037 0.000 0.967 105 T CB 0.459 69.331 68.868 0.005 0.000 0.954 105 T HN 0.184 nan 8.240 nan 0.000 0.441 106 I N 4.016 124.672 120.570 0.143 0.000 2.308 106 I HA 0.181 4.449 4.170 0.163 0.000 0.293 106 I C 1.044 177.194 176.117 0.056 0.000 1.078 106 I CA -0.275 61.087 61.300 0.104 0.000 1.292 106 I CB -0.136 37.929 38.000 0.108 0.000 1.423 106 I HN 0.515 nan 8.210 nan 0.000 0.493 107 T N 6.201 120.775 114.554 0.034 0.000 2.901 107 T HA 0.370 4.817 4.350 0.163 0.000 0.301 107 T C 0.293 175.004 174.700 0.017 0.000 1.012 107 T CA -0.134 61.979 62.100 0.021 0.000 1.135 107 T CB 1.240 70.115 68.868 0.012 0.000 0.936 107 T HN 0.311 nan 8.240 nan 0.000 0.539 108 V N 4.023 123.946 119.914 0.015 0.000 2.443 108 V HA 0.347 4.565 4.120 0.163 0.000 0.293 108 V C 0.065 176.165 176.094 0.009 0.000 1.021 108 V CA -1.225 61.082 62.300 0.011 0.000 0.848 108 V CB 1.710 33.540 31.823 0.012 0.000 0.998 108 V HN 0.692 nan 8.190 nan 0.000 0.424 109 K N 4.088 124.492 120.400 0.007 0.000 2.472 109 K HA 0.061 4.478 4.320 0.163 0.000 0.280 109 K C 0.787 177.392 176.600 0.008 0.000 1.028 109 K CA 1.118 57.410 56.287 0.007 0.000 1.045 109 K CB -0.751 31.753 32.500 0.007 0.000 0.902 109 K HN 0.742 nan 8.250 nan 0.000 0.478 110 N N 1.261 119.966 118.700 0.008 0.000 2.708 110 N HA -0.241 4.597 4.740 0.163 0.000 0.251 110 N C -0.199 175.316 175.510 0.009 0.000 1.123 110 N CA 0.710 53.764 53.050 0.008 0.000 0.739 110 N CB -0.727 37.765 38.487 0.008 0.000 1.113 110 N HN 0.715 nan 8.380 nan 0.000 0.561 111 G N -0.323 108.483 108.800 0.009 0.000 2.733 111 G HA2 0.520 4.578 3.960 0.163 0.000 0.288 111 G HA3 0.520 4.578 3.960 0.163 0.000 0.288 111 G C -1.372 173.535 174.900 0.011 0.000 1.373 111 G CA -0.593 44.513 45.100 0.010 0.000 0.895 111 G HN 0.115 nan 8.290 nan 0.000 0.479 112 Q N -0.056 119.751 119.800 0.013 0.000 2.288 112 Q HA 0.588 5.025 4.340 0.163 0.000 0.254 112 Q C 0.496 176.507 176.000 0.020 0.000 0.932 112 Q CA -0.431 55.381 55.803 0.015 0.000 0.902 112 Q CB 1.125 29.872 28.738 0.016 0.000 1.203 112 Q HN 0.791 nan 8.270 nan 0.000 0.415 113 A N 3.736 126.569 122.820 0.022 0.000 2.406 113 A HA 0.178 4.595 4.320 0.163 0.000 0.243 113 A C -0.450 177.159 177.584 0.042 0.000 1.082 113 A CA 0.025 52.080 52.037 0.031 0.000 0.786 113 A CB 0.462 19.479 19.000 0.027 0.000 1.029 113 A HN 0.849 nan 8.150 nan 0.000 0.495 114 E N 0.124 120.362 120.200 0.064 0.000 2.260 114 E HA 0.439 4.887 4.350 0.163 0.000 0.266 114 E C -1.251 175.449 176.600 0.167 0.000 0.887 114 E CA -0.391 56.064 56.400 0.091 0.000 0.777 114 E CB 1.449 31.187 29.700 0.063 0.000 1.205 114 E HN 0.622 nan 8.360 nan 0.000 0.414 115 T N 4.387 119.037 114.554 0.159 0.000 2.824 115 T HA 0.611 5.059 4.350 0.163 0.000 0.280 115 T C -0.822 174.045 174.700 0.279 0.000 0.995 115 T CA -0.457 61.745 62.100 0.169 0.000 1.009 115 T CB 0.291 69.196 68.868 0.061 0.000 0.955 115 T HN 0.404 nan 8.240 nan 0.000 0.452 116 F N -0.886 119.061 119.950 -0.004 0.000 2.745 116 F HA 0.795 5.419 4.527 0.161 0.000 0.316 116 F C -0.892 174.888 175.800 -0.033 0.000 1.155 116 F CA -1.221 56.785 58.000 0.009 0.000 0.937 116 F CB 0.694 39.713 39.000 0.030 0.000 1.361 116 F HN 0.347 nan 8.300 nan 0.000 0.472 117 T N 1.639 116.137 114.554 -0.092 0.000 2.855 117 T HA 0.697 5.145 4.350 0.163 0.000 0.281 117 T C -0.991 173.538 174.700 -0.286 0.000 1.007 117 T CA -0.620 61.268 62.100 -0.353 0.000 1.009 117 T CB 1.844 70.510 68.868 -0.336 0.000 0.983 117 T HN 0.589 nan 8.240 nan 0.000 0.455 118 V N 2.399 122.025 119.914 -0.479 0.000 2.513 118 V HA 0.546 4.764 4.120 0.163 0.000 0.299 118 V C -1.144 174.713 176.094 -0.396 0.000 1.035 118 V CA -1.008 61.159 62.300 -0.222 0.000 0.889 118 V CB 1.382 33.122 31.823 -0.138 0.000 0.988 118 V HN 0.856 nan 8.190 nan 0.000 0.440 119 W N 3.440 124.744 121.300 0.006 0.000 2.666 119 W HA 0.815 5.572 4.660 0.161 0.000 0.334 119 W C 0.100 176.598 176.519 -0.035 0.000 1.051 119 W CA -0.579 56.758 57.345 -0.014 0.000 1.224 119 W CB 1.482 30.944 29.460 0.003 0.000 1.405 119 W HN 0.402 nan 8.180 nan 0.000 0.513 120 R N 1.207 121.800 120.500 0.155 0.000 2.725 120 R HA 0.677 5.114 4.340 0.163 0.000 0.277 120 R C -0.467 175.814 176.300 -0.032 0.000 0.987 120 R CA -0.370 55.748 56.100 0.029 0.000 0.901 120 R CB 1.975 32.263 30.300 -0.021 0.000 1.207 120 R HN 0.629 nan 8.270 nan 0.000 0.463 121 T N -1.389 113.063 114.554 -0.170 0.000 2.883 121 T HA 0.159 4.606 4.350 0.163 0.000 0.284 121 T C 0.857 175.357 174.700 -0.333 0.000 1.041 121 T CA -0.560 61.325 62.100 -0.358 0.000 1.007 121 T CB 1.228 69.593 68.868 -0.839 0.000 1.220 121 T HN 0.275 nan 8.240 nan 0.000 0.552 122 V N 0.584 120.243 119.914 -0.425 0.000 2.828 122 V HA -0.146 4.072 4.120 0.163 0.000 0.260 122 V C 1.815 177.522 176.094 -0.645 0.000 1.101 122 V CA 2.006 64.000 62.300 -0.510 0.000 1.123 122 V CB -1.382 30.049 31.823 -0.653 0.000 0.704 122 V HN 0.958 nan 8.190 nan 0.000 0.493 123 H N -0.606 118.165 119.070 -0.498 0.000 2.547 123 H HA 0.527 5.180 4.556 0.162 0.000 0.272 123 H C 0.912 176.011 175.328 -0.382 0.000 0.971 123 H CA 0.444 56.124 56.048 -0.612 0.000 1.245 123 H CB 0.608 29.901 29.762 -0.783 0.000 1.440 123 H HN 0.615 nan 8.280 nan 0.000 0.540 124 G N -0.202 108.490 108.800 -0.179 0.000 2.359 124 G HA2 -0.146 3.912 3.960 0.163 0.000 0.303 124 G HA3 -0.146 3.912 3.960 0.163 0.000 0.303 124 G C -1.557 173.302 174.900 -0.069 0.000 1.293 124 G CA -1.130 43.897 45.100 -0.122 0.000 0.964 124 G HN 0.096 nan 8.290 nan 0.000 0.531 125 N N 0.263 118.944 118.700 -0.031 0.000 2.454 125 N HA 0.183 5.021 4.740 0.163 0.000 0.254 125 N C 0.591 176.133 175.510 0.053 0.000 1.228 125 N CA -0.039 53.023 53.050 0.020 0.000 0.900 125 N CB 0.636 39.146 38.487 0.038 0.000 1.089 125 N HN 0.403 nan 8.380 nan 0.000 0.449 126 I N 2.604 123.230 120.570 0.093 0.000 2.496 126 I HA 0.072 4.340 4.170 0.163 0.000 0.285 126 I C 0.986 177.184 176.117 0.135 0.000 1.080 126 I CA -0.248 61.117 61.300 0.108 0.000 1.404 126 I CB 0.016 38.094 38.000 0.130 0.000 1.403 126 I HN 0.240 nan 8.210 nan 0.000 0.539 127 L N 5.520 126.826 121.223 0.137 0.000 2.452 127 L HA 0.007 4.445 4.340 0.163 0.000 0.267 127 L C 1.409 178.364 176.870 0.141 0.000 1.188 127 L CA -0.055 54.869 54.840 0.140 0.000 0.821 127 L CB 0.351 42.500 42.059 0.150 0.000 1.102 127 L HN 0.549 nan 8.230 nan 0.000 0.470 128 Q N 1.034 120.910 119.800 0.127 0.000 2.096 128 Q HA -0.043 4.395 4.340 0.163 0.000 0.197 128 Q C 0.797 176.860 176.000 0.106 0.000 0.964 128 Q CA 1.077 56.950 55.803 0.116 0.000 0.838 128 Q CB -0.020 28.776 28.738 0.096 0.000 0.906 128 Q HN 0.834 nan 8.270 nan 0.000 0.444 129 T N -1.219 113.400 114.554 0.109 0.000 2.766 129 T HA 0.165 4.613 4.350 0.163 0.000 0.295 129 T C -0.191 174.600 174.700 0.151 0.000 1.024 129 T CA 0.110 62.275 62.100 0.109 0.000 1.018 129 T CB 0.279 69.203 68.868 0.094 0.000 1.002 129 T HN 0.437 nan 8.240 nan 0.000 0.532 130 D N -0.219 120.269 120.400 0.146 0.000 2.708 130 D HA -0.146 4.591 4.640 0.163 0.000 0.236 130 D C -0.286 176.130 176.300 0.194 0.000 1.146 130 D CA 0.695 54.816 54.000 0.202 0.000 0.662 130 D CB -1.123 39.851 40.800 0.290 0.000 1.059 130 D HN 0.641 nan 8.370 nan 0.000 0.428 131 Q N 0.054 119.919 119.800 0.110 0.000 2.256 131 Q HA 0.627 5.065 4.340 0.163 0.000 0.257 131 Q C -0.016 176.001 176.000 0.028 0.000 0.936 131 Q CA -0.234 55.600 55.803 0.052 0.000 0.903 131 Q CB 1.813 30.572 28.738 0.035 0.000 1.263 131 Q HN 0.147 nan 8.270 nan 0.000 0.440 132 T N -0.197 114.355 114.554 -0.003 0.000 2.858 132 T HA 0.202 4.649 4.350 0.163 0.000 0.285 132 T C 0.909 175.598 174.700 -0.018 0.000 1.052 132 T CA -0.592 61.506 62.100 -0.003 0.000 1.009 132 T CB 1.335 70.203 68.868 -0.001 0.000 1.241 132 T HN 0.433 nan 8.240 nan 0.000 0.542 133 T N 1.993 116.540 114.554 -0.012 0.000 2.915 133 T HA -0.092 4.356 4.350 0.163 0.000 0.269 133 T C 1.838 176.532 174.700 -0.009 0.000 1.071 133 T CA 1.097 63.186 62.100 -0.017 0.000 1.132 133 T CB -0.059 68.802 68.868 -0.012 0.000 0.878 133 T HN 0.560 nan 8.240 nan 0.000 0.479 134 Q N 0.254 120.053 119.800 -0.002 0.000 2.317 134 Q HA 0.191 4.629 4.340 0.163 0.000 0.220 134 Q C 0.233 176.231 176.000 -0.003 0.000 0.873 134 Q CA 0.262 56.076 55.803 0.018 0.000 0.936 134 Q CB 0.153 28.908 28.738 0.029 0.000 1.105 134 Q HN 0.272 nan 8.270 nan 0.000 0.520 135 T N 1.017 115.539 114.554 -0.054 0.000 2.900 135 T HA 0.805 5.252 4.350 0.163 0.000 0.295 135 T C -1.270 173.321 174.700 -0.181 0.000 1.044 135 T CA -0.332 61.682 62.100 -0.144 0.000 0.995 135 T CB 1.962 70.697 68.868 -0.221 0.000 1.072 135 T HN 0.309 nan 8.240 nan 0.000 0.473 136 A N 1.764 124.432 122.820 -0.255 0.000 2.547 136 A HA 0.752 5.170 4.320 0.163 0.000 0.297 136 A C -2.116 175.303 177.584 -0.275 0.000 1.056 136 A CA -0.792 51.127 52.037 -0.197 0.000 0.688 136 A CB 1.089 20.031 19.000 -0.098 0.000 1.282 136 A HN 0.735 nan 8.150 nan 0.000 0.400 137 Y N 0.578 120.885 120.300 0.012 0.000 2.360 137 Y HA 0.623 5.272 4.550 0.165 0.000 0.337 137 Y C 0.674 176.584 175.900 0.015 0.000 1.039 137 Y CA -0.024 58.083 58.100 0.013 0.000 1.109 137 Y CB 2.116 40.587 38.460 0.018 0.000 1.201 137 Y HN 0.906 nan 8.280 nan 0.000 0.458 138 A N 3.661 126.586 122.820 0.175 0.000 2.318 138 A HA 0.566 4.983 4.320 0.163 0.000 0.324 138 A C -0.767 176.893 177.584 0.128 0.000 1.170 138 A CA -1.039 51.059 52.037 0.100 0.000 0.810 138 A CB 0.811 19.827 19.000 0.026 0.000 1.198 138 A HN 0.729 nan 8.150 nan 0.000 0.484 139 K N 1.915 122.363 120.400 0.080 0.000 2.262 139 K HA 0.386 4.803 4.320 0.163 0.000 0.282 139 K C -0.475 176.134 176.600 0.016 0.000 1.066 139 K CA 0.010 56.337 56.287 0.067 0.000 0.901 139 K CB 0.655 33.185 32.500 0.051 0.000 1.089 139 K HN 0.526 nan 8.250 nan 0.000 0.476 140 S N 4.330 120.065 115.700 0.059 0.000 2.422 140 S HA 0.374 4.942 4.470 0.163 0.000 0.308 140 S C -0.822 173.816 174.600 0.063 0.000 1.097 140 S CA -0.884 57.291 58.200 -0.041 0.000 1.099 140 S CB 0.339 63.444 63.200 -0.159 0.000 0.976 140 S HN 0.603 nan 8.310 nan 0.000 0.471 141 R N 3.028 123.430 120.500 -0.163 0.000 2.265 141 R HA 0.497 4.935 4.340 0.163 0.000 0.319 141 R C 1.206 177.409 176.300 -0.162 0.000 1.006 141 R CA -0.219 55.634 56.100 -0.412 0.000 0.880 141 R CB 0.926 30.331 30.300 -1.492 0.000 1.077 141 R HN 0.670 nan 8.270 nan 0.000 0.454 142 A N 4.154 126.983 122.820 0.013 0.000 2.076 142 A HA -0.123 4.294 4.320 0.163 0.000 0.220 142 A C 1.023 178.603 177.584 -0.006 0.000 1.160 142 A CA 0.888 52.938 52.037 0.022 0.000 0.653 142 A CB -0.486 18.366 19.000 -0.247 0.000 0.801 142 A HN 0.969 nan 8.150 nan 0.000 0.455 143 W N -0.457 120.838 121.300 -0.009 0.000 3.290 143 W HA 0.250 5.017 4.660 0.179 0.000 0.287 143 W C -0.349 176.162 176.519 -0.013 0.000 1.288 143 W CA -0.352 56.959 57.345 -0.058 0.000 1.725 143 W CB -1.098 28.300 29.460 -0.103 0.000 1.103 143 W HN 0.334 nan 8.180 nan 0.000 0.670 144 D N 1.492 121.795 120.400 -0.161 0.000 2.531 144 D HA 0.217 4.955 4.640 0.163 0.000 0.239 144 D C 1.592 177.910 176.300 0.029 0.000 1.144 144 D CA 2.908 56.833 54.000 -0.126 0.000 0.869 144 D CB 0.423 41.096 40.800 -0.211 0.000 1.160 144 D HN 0.322 nan 8.370 nan 0.000 0.484 145 G N 3.698 112.542 108.800 0.073 0.000 2.176 145 G HA2 -0.313 3.744 3.960 0.163 0.000 0.253 145 G HA3 -0.313 3.744 3.960 0.163 0.000 0.253 145 G C 0.799 175.741 174.900 0.069 0.000 0.979 145 G CA 0.434 45.566 45.100 0.054 0.000 0.641 145 G HN 0.580 nan 8.290 nan 0.000 0.530 146 K N -0.241 120.233 120.400 0.123 0.000 2.478 146 K HA 0.298 4.715 4.320 0.163 0.000 0.205 146 K C 1.414 178.056 176.600 0.071 0.000 1.033 146 K CA 0.119 56.454 56.287 0.080 0.000 1.091 146 K CB 0.511 33.050 32.500 0.065 0.000 0.844 146 K HN 0.309 nan 8.250 nan 0.000 0.507 147 E N 0.825 121.088 120.200 0.106 0.000 2.031 147 E HA -0.177 4.271 4.350 0.163 0.000 0.193 147 E C 1.376 177.964 176.600 -0.020 0.000 0.994 147 E CA 1.255 57.675 56.400 0.033 0.000 0.800 147 E CB -0.020 29.720 29.700 0.067 0.000 0.752 147 E HN 0.067 nan 8.360 nan 0.000 0.447 148 L N 0.348 121.568 121.223 -0.006 0.000 2.141 148 L HA -0.099 4.338 4.340 0.163 0.000 0.209 148 L C 2.169 179.028 176.870 -0.019 0.000 1.094 148 L CA 1.657 56.485 54.840 -0.019 0.000 0.763 148 L CB -0.814 41.239 42.059 -0.009 0.000 0.908 148 L HN 0.134 nan 8.230 nan 0.000 0.437 149 A N -1.415 121.395 122.820 -0.017 0.000 1.933 149 A HA -0.174 4.244 4.320 0.163 0.000 0.218 149 A C 2.484 180.040 177.584 -0.047 0.000 1.175 149 A CA 1.956 53.976 52.037 -0.028 0.000 0.628 149 A CB -0.644 18.330 19.000 -0.044 0.000 0.814 149 A HN 0.426 nan 8.150 nan 0.000 0.444 150 S N -0.373 115.292 115.700 -0.057 0.000 2.368 150 S HA -0.089 4.478 4.470 0.163 0.000 0.224 150 S C 1.877 176.522 174.600 0.075 0.000 1.029 150 S CA 1.173 59.340 58.200 -0.054 0.000 0.988 150 S CB -0.479 62.673 63.200 -0.080 0.000 0.838 150 S HN 0.548 nan 8.310 nan 0.000 0.462 151 L N 1.342 122.576 121.223 0.018 0.000 2.012 151 L HA -0.105 4.333 4.340 0.163 0.000 0.210 151 L C 2.096 178.971 176.870 0.008 0.000 1.073 151 L CA 1.419 56.257 54.840 -0.004 0.000 0.748 151 L CB -0.278 41.728 42.059 -0.087 0.000 0.891 151 L HN 0.289 nan 8.230 nan 0.000 0.431 152 L N -0.497 120.707 121.223 -0.031 0.000 2.056 152 L HA -0.178 4.260 4.340 0.163 0.000 0.207 152 L C 2.823 179.650 176.870 -0.072 0.000 1.078 152 L CA 1.095 55.870 54.840 -0.109 0.000 0.749 152 L CB -0.793 41.261 42.059 -0.009 0.000 0.901 152 L HN 0.342 nan 8.230 nan 0.000 0.433 153 A N -0.817 122.022 122.820 0.031 0.000 1.940 153 A HA -0.254 4.163 4.320 0.163 0.000 0.219 153 A C 2.113 179.796 177.584 0.164 0.000 1.176 153 A CA 1.274 53.341 52.037 0.049 0.000 0.631 153 A CB -0.883 18.049 19.000 -0.113 0.000 0.814 153 A HN 0.590 nan 8.150 nan 0.000 0.446 154 W N 0.980 122.320 121.300 0.066 0.000 2.465 154 W HA -0.061 4.681 4.660 0.137 0.000 0.268 154 W C 1.848 178.264 176.519 -0.171 0.000 1.242 154 W CA 1.800 59.164 57.345 0.031 0.000 1.248 154 W CB -0.631 28.840 29.460 0.018 0.000 1.118 154 W HN 0.408 nan 8.180 nan 0.000 0.587 155 T N -1.648 112.930 114.554 0.040 0.000 2.866 155 T HA -0.103 4.344 4.350 0.163 0.000 0.250 155 T C 1.502 176.197 174.700 -0.008 0.000 1.033 155 T CA 1.086 63.132 62.100 -0.091 0.000 1.145 155 T CB -0.536 68.195 68.868 -0.228 0.000 0.866 155 T HN -0.008 nan 8.240 nan 0.000 0.434 156 H N 2.230 121.366 119.070 0.109 0.000 2.422 156 H HA -0.092 4.562 4.556 0.164 0.000 0.298 156 H C 2.517 177.841 175.328 -0.006 0.000 1.098 156 H CA 1.694 57.784 56.048 0.071 0.000 1.315 156 H CB -0.409 29.358 29.762 0.009 0.000 1.382 156 H HN 0.567 nan 8.280 nan 0.000 0.523 157 Q N 0.475 120.289 119.800 0.024 0.000 2.234 157 Q HA -0.123 4.314 4.340 0.163 0.000 0.206 157 Q C 1.993 177.867 176.000 -0.210 0.000 0.980 157 Q CA 1.471 57.219 55.803 -0.091 0.000 0.869 157 Q CB -0.538 28.021 28.738 -0.298 0.000 0.912 157 Q HN 0.358 nan 8.270 nan 0.000 0.436 158 M N 0.112 119.502 119.600 -0.351 0.000 2.446 158 M HA -0.066 4.512 4.480 0.163 0.000 0.263 158 M C 1.299 177.622 176.300 0.037 0.000 1.066 158 M CA 1.380 56.393 55.300 -0.478 0.000 1.087 158 M CB -0.086 32.433 32.600 -0.134 0.000 1.406 158 M HN 0.213 nan 8.290 nan 0.000 0.459 159 K N 0.259 120.700 120.400 0.068 0.000 2.393 159 K HA 0.249 4.666 4.320 0.163 0.000 0.193 159 K C 0.598 177.262 176.600 0.107 0.000 1.026 159 K CA -0.220 56.098 56.287 0.052 0.000 1.064 159 K CB 0.236 32.685 32.500 -0.084 0.000 0.833 159 K HN 0.189 nan 8.250 nan 0.000 0.521 160 A N 1.627 124.547 122.820 0.167 0.000 2.498 160 A HA 0.041 4.459 4.320 0.163 0.000 0.239 160 A C 0.629 178.365 177.584 0.253 0.000 1.068 160 A CA 0.330 52.508 52.037 0.235 0.000 0.766 160 A CB 0.328 19.566 19.000 0.397 0.000 1.003 160 A HN 0.029 nan 8.150 nan 0.000 0.497 161 K N 0.506 121.038 120.400 0.220 0.000 2.438 161 K HA 0.137 4.555 4.320 0.163 0.000 0.206 161 K C -0.473 176.266 176.600 0.231 0.000 1.081 161 K CA 0.403 56.804 56.287 0.191 0.000 1.053 161 K CB 0.052 32.630 32.500 0.129 0.000 0.908 161 K HN 0.963 nan 8.250 nan 0.000 0.556 162 N N -2.801 116.091 118.700 0.319 0.000 3.116 162 N HA 0.017 4.855 4.740 0.163 0.000 0.244 162 N C 0.247 175.975 175.510 0.364 0.000 1.485 162 N CA -0.893 52.380 53.050 0.372 0.000 0.884 162 N CB -0.073 38.546 38.487 0.220 0.000 1.415 162 N HN -0.046 nan 8.380 nan 0.000 0.524 163 W N 0.286 121.501 121.300 -0.142 0.000 2.318 163 W HA -0.250 4.505 4.660 0.158 0.000 0.313 163 W C 0.774 177.218 176.519 -0.124 0.000 1.221 163 W CA 1.992 59.049 57.345 -0.479 0.000 1.266 163 W CB 0.027 28.928 29.460 -0.932 0.000 1.150 163 W HN 0.542 nan 8.180 nan 0.000 0.496 164 Q N 0.547 120.275 119.800 -0.121 0.000 2.016 164 Q HA -0.198 4.240 4.340 0.163 0.000 0.200 164 Q C 1.904 177.822 176.000 -0.136 0.000 0.978 164 Q CA 1.865 57.551 55.803 -0.194 0.000 0.833 164 Q CB -1.135 27.560 28.738 -0.073 0.000 0.895 164 Q HN 0.506 nan 8.270 nan 0.000 0.427 165 E N -0.238 119.959 120.200 -0.006 0.000 2.118 165 E HA -0.206 4.242 4.350 0.163 0.000 0.195 165 E C 1.699 178.332 176.600 0.054 0.000 0.992 165 E CA 1.010 57.423 56.400 0.021 0.000 0.804 165 E CB -0.216 29.537 29.700 0.087 0.000 0.741 165 E HN 0.375 nan 8.360 nan 0.000 0.458 166 W N 1.375 122.627 121.300 -0.079 0.000 2.407 166 W HA -0.160 4.593 4.660 0.155 0.000 0.305 166 W C 2.576 178.993 176.519 -0.170 0.000 1.196 166 W CA 2.375 59.705 57.345 -0.025 0.000 1.311 166 W CB -0.467 29.105 29.460 0.186 0.000 1.135 166 W HN 0.020 nan 8.180 nan 0.000 0.514 167 T N -1.372 112.983 114.554 -0.332 0.000 2.881 167 T HA -0.259 4.188 4.350 0.163 0.000 0.270 167 T C 1.606 175.911 174.700 -0.658 0.000 1.068 167 T CA 1.679 63.413 62.100 -0.610 0.000 1.131 167 T CB -0.611 67.834 68.868 -0.706 0.000 0.871 167 T HN 0.347 nan 8.240 nan 0.000 0.479 168 Q N 0.159 119.679 119.800 -0.466 0.000 2.135 168 Q HA -0.126 4.312 4.340 0.163 0.000 0.204 168 Q C 2.670 178.400 176.000 -0.451 0.000 0.981 168 Q CA 1.374 56.916 55.803 -0.435 0.000 0.856 168 Q CB -0.079 28.500 28.738 -0.265 0.000 0.902 168 Q HN 0.498 nan 8.270 nan 0.000 0.425 169 Q N -0.677 118.893 119.800 -0.383 0.000 2.137 169 Q HA 0.001 4.439 4.340 0.163 0.000 0.198 169 Q C 2.022 177.700 176.000 -0.536 0.000 0.960 169 Q CA 1.215 56.824 55.803 -0.323 0.000 0.847 169 Q CB -0.319 28.333 28.738 -0.142 0.000 0.915 169 Q HN 0.369 nan 8.270 nan 0.000 0.448 170 A N 1.225 123.606 122.820 -0.732 0.000 1.978 170 A HA -0.112 4.306 4.320 0.163 0.000 0.220 170 A C 2.241 179.273 177.584 -0.920 0.000 1.170 170 A CA 1.819 53.208 52.037 -1.080 0.000 0.636 170 A CB -0.606 17.859 19.000 -0.891 0.000 0.810 170 A HN 0.337 nan 8.150 nan 0.000 0.448 171 A N -0.647 121.537 122.820 -1.061 0.000 2.125 171 A HA -0.085 4.333 4.320 0.163 0.000 0.219 171 A C 1.921 179.164 177.584 -0.568 0.000 1.156 171 A CA 1.608 52.997 52.037 -1.080 0.000 0.671 171 A CB -0.284 17.867 19.000 -1.414 0.000 0.794 171 A HN 0.573 nan 8.150 nan 0.000 0.459 172 K N -0.805 119.280 120.400 -0.525 0.000 2.353 172 K HA 0.092 4.510 4.320 0.163 0.000 0.195 172 K C 0.633 177.007 176.600 -0.376 0.000 1.031 172 K CA -0.160 55.912 56.287 -0.357 0.000 1.079 172 K CB 0.356 32.701 32.500 -0.258 0.000 0.857 172 K HN 0.290 nan 8.250 nan 0.000 0.535 173 Q N 0.886 120.332 119.800 -0.590 0.000 2.314 173 Q HA 0.201 4.639 4.340 0.163 0.000 0.257 173 Q C 0.053 175.740 176.000 -0.521 0.000 0.975 173 Q CA 0.010 55.420 55.803 -0.655 0.000 0.933 173 Q CB 1.569 29.547 28.738 -1.265 0.000 1.195 173 Q HN 0.236 nan 8.270 nan 0.000 0.426 174 A N 5.472 128.085 122.820 -0.346 0.000 2.220 174 A HA 0.219 4.637 4.320 0.163 0.000 0.211 174 A C 0.751 178.166 177.584 -0.282 0.000 1.176 174 A CA -0.087 51.797 52.037 -0.254 0.000 0.834 174 A CB 0.306 19.256 19.000 -0.085 0.000 0.868 174 A HN 0.675 nan 8.150 nan 0.000 0.488 175 L N -0.210 120.788 121.223 -0.374 0.000 2.464 175 L HA 0.170 4.608 4.340 0.163 0.000 0.264 175 L C 0.967 177.629 176.870 -0.346 0.000 1.199 175 L CA -0.189 54.386 54.840 -0.442 0.000 0.818 175 L CB 0.617 42.433 42.059 -0.404 0.000 1.102 175 L HN 0.115 nan 8.230 nan 0.000 0.473 176 T N 3.821 118.233 114.554 -0.237 0.000 2.987 176 T HA 0.381 4.829 4.350 0.163 0.000 0.288 176 T C -0.331 174.300 174.700 -0.115 0.000 0.981 176 T CA -0.413 61.615 62.100 -0.120 0.000 1.031 176 T CB -0.874 68.070 68.868 0.127 0.000 0.976 176 T HN 0.213 nan 8.240 nan 0.000 0.612 177 I N 4.002 124.449 120.570 -0.205 0.000 2.647 177 I HA 0.403 4.671 4.170 0.163 0.000 0.295 177 I C -0.212 175.873 176.117 -0.053 0.000 1.078 177 I CA -1.165 60.117 61.300 -0.030 0.000 1.048 177 I CB 2.103 40.125 38.000 0.037 0.000 1.239 177 I HN 0.438 nan 8.210 nan 0.000 0.421 178 N N 4.270 123.114 118.700 0.240 0.000 2.411 178 N HA 0.182 5.020 4.740 0.163 0.000 0.259 178 N C -1.017 174.674 175.510 0.303 0.000 1.103 178 N CA -0.135 53.066 53.050 0.251 0.000 0.954 178 N CB 1.057 39.858 38.487 0.522 0.000 1.085 178 N HN 0.367 nan 8.380 nan 0.000 0.485 179 W N 2.480 123.678 121.300 -0.169 0.000 2.512 179 W HA 0.401 5.146 4.660 0.142 0.000 0.335 179 W C -0.424 176.212 176.519 0.195 0.000 1.088 179 W CA -0.483 56.925 57.345 0.105 0.000 1.236 179 W CB 0.376 29.828 29.460 -0.013 0.000 1.307 179 W HN 0.349 nan 8.180 nan 0.000 0.567 180 Y N 1.994 122.843 120.300 0.914 0.000 2.512 180 Y HA 0.411 5.048 4.550 0.145 0.000 0.348 180 Y C -0.860 175.260 175.900 0.368 0.000 0.990 180 Y CA -1.537 56.974 58.100 0.686 0.000 1.033 180 Y CB 1.808 40.553 38.460 0.475 0.000 1.259 180 Y HN 0.315 nan 8.280 nan 0.000 0.461 181 Y N 1.356 121.720 120.300 0.108 0.000 2.499 181 Y HA 0.893 5.539 4.550 0.160 0.000 0.347 181 Y C -1.301 174.594 175.900 -0.009 0.000 0.987 181 Y CA -1.194 56.720 58.100 -0.309 0.000 1.044 181 Y CB 1.677 39.721 38.460 -0.692 0.000 1.245 181 Y HN 0.793 nan 8.280 nan 0.000 0.461 182 A N 3.967 126.513 122.820 -0.457 0.000 2.594 182 A HA 0.698 5.116 4.320 0.163 0.000 0.295 182 A C -1.935 175.243 177.584 -0.676 0.000 1.071 182 A CA -0.332 51.560 52.037 -0.243 0.000 0.685 182 A CB 1.547 20.596 19.000 0.082 0.000 1.285 182 A HN 0.843 nan 8.150 nan 0.000 0.405 183 D N -0.742 119.281 120.400 -0.628 0.000 2.626 183 D HA 0.348 5.086 4.640 0.163 0.000 0.278 183 D C 0.427 176.024 176.300 -1.171 0.000 1.211 183 D CA -0.086 53.260 54.000 -1.090 0.000 0.903 183 D CB 1.023 41.523 40.800 -0.500 0.000 1.408 183 D HN 0.688 nan 8.370 nan 0.000 0.454 184 V N 0.489 119.714 119.914 -1.148 0.000 2.546 184 V HA -0.187 4.030 4.120 0.163 0.000 0.254 184 V C 0.762 176.754 176.094 -0.169 0.000 1.076 184 V CA 1.865 63.865 62.300 -0.500 0.000 1.087 184 V CB -0.748 30.949 31.823 -0.211 0.000 0.674 184 V HN 0.518 nan 8.190 nan 0.000 0.470 185 N N -0.013 118.596 118.700 -0.152 0.000 2.336 185 N HA 0.146 4.984 4.740 0.163 0.000 0.189 185 N C 1.378 176.869 175.510 -0.032 0.000 1.113 185 N CA 0.965 53.986 53.050 -0.048 0.000 0.858 185 N CB 0.788 39.268 38.487 -0.010 0.000 0.970 185 N HN 0.650 nan 8.380 nan 0.000 0.471 186 G N 0.749 109.519 108.800 -0.049 0.000 2.157 186 G HA2 -0.238 3.820 3.960 0.163 0.000 0.248 186 G HA3 -0.238 3.820 3.960 0.163 0.000 0.248 186 G C -0.080 174.800 174.900 -0.033 0.000 0.979 186 G CA -0.433 44.660 45.100 -0.012 0.000 0.650 186 G HN 0.262 nan 8.290 nan 0.000 0.529 187 N N 0.634 119.316 118.700 -0.031 0.000 2.525 187 N HA 0.612 5.450 4.740 0.163 0.000 0.271 187 N C 0.567 176.101 175.510 0.039 0.000 1.194 187 N CA 0.753 53.765 53.050 -0.064 0.000 0.964 187 N CB 1.345 39.866 38.487 0.057 0.000 1.126 187 N HN 0.842 nan 8.380 nan 0.000 0.452 188 I N -3.116 117.412 120.570 -0.070 0.000 2.865 188 I HA 0.873 5.140 4.170 0.163 0.000 0.302 188 I C -0.099 176.029 176.117 0.018 0.000 1.140 188 I CA -0.992 60.366 61.300 0.098 0.000 1.021 188 I CB 2.422 40.464 38.000 0.070 0.000 1.233 188 I HN 0.431 nan 8.210 nan 0.000 0.427 189 G N 2.466 111.414 108.800 0.247 0.000 2.692 189 G HA2 0.608 4.665 3.960 0.163 0.000 0.291 189 G HA3 0.608 4.665 3.960 0.163 0.000 0.291 189 G C -2.613 172.634 174.900 0.578 0.000 1.423 189 G CA -0.623 44.586 45.100 0.182 0.000 0.843 189 G HN 0.826 nan 8.290 nan 0.000 0.486 190 Y N 0.224 120.805 120.300 0.468 0.000 2.470 190 Y HA 0.679 5.321 4.550 0.153 0.000 0.341 190 Y C -1.547 174.627 175.900 0.456 0.000 1.021 190 Y CA -1.106 57.248 58.100 0.424 0.000 1.025 190 Y CB 2.237 40.856 38.460 0.265 0.000 1.266 190 Y HN 0.549 nan 8.280 nan 0.000 0.448 191 V N 5.528 125.269 119.914 -0.288 0.000 2.623 191 V HA 0.189 4.406 4.120 0.163 0.000 0.304 191 V C -1.145 174.538 176.094 -0.685 0.000 1.054 191 V CA -0.841 61.205 62.300 -0.424 0.000 0.882 191 V CB 1.469 33.245 31.823 -0.078 0.000 1.002 191 V HN 0.832 nan 8.190 nan 0.000 0.424 192 H N 3.656 122.249 119.070 -0.794 0.000 3.109 192 H HA 0.442 5.092 4.556 0.157 0.000 0.266 192 H C 0.694 175.861 175.328 -0.269 0.000 1.334 192 H CA 0.226 56.005 56.048 -0.448 0.000 1.456 192 H CB 0.326 29.828 29.762 -0.432 0.000 1.587 192 H HN 0.848 nan 8.280 nan 0.000 0.500 193 T N 1.476 115.745 114.554 -0.475 0.000 2.788 193 T HA 0.658 5.106 4.350 0.163 0.000 0.280 193 T C 0.624 175.125 174.700 -0.332 0.000 0.984 193 T CA 0.002 61.836 62.100 -0.443 0.000 0.972 193 T CB 1.264 69.633 68.868 -0.831 0.000 1.039 193 T HN 0.957 nan 8.240 nan 0.000 0.530 194 G N -0.822 107.787 108.800 -0.317 0.000 2.362 194 G HA2 0.500 4.557 3.960 0.163 0.000 0.656 194 G HA3 0.500 4.557 3.960 0.163 0.000 0.656 194 G C -0.674 173.915 174.900 -0.519 0.000 1.376 194 G CA -0.493 44.333 45.100 -0.457 0.000 0.971 194 G HN 1.335 nan 8.290 nan 0.000 0.636 195 A N 0.314 122.789 122.820 -0.575 0.000 2.309 195 A HA 0.785 5.202 4.320 0.163 0.000 0.290 195 A C -0.877 176.282 177.584 -0.708 0.000 1.206 195 A CA -0.161 51.632 52.037 -0.407 0.000 0.850 195 A CB 0.188 19.085 19.000 -0.172 0.000 1.118 195 A HN 1.140 nan 8.150 nan 0.000 0.523 196 Y N 3.196 123.456 120.300 -0.066 0.000 2.409 196 Y HA 0.475 5.118 4.550 0.154 0.000 0.343 196 Y C -2.142 173.594 175.900 -0.274 0.000 0.973 196 Y CA -2.643 55.378 58.100 -0.133 0.000 1.064 196 Y CB 2.000 40.442 38.460 -0.030 0.000 1.207 196 Y HN 0.514 nan 8.280 nan 0.000 0.452 197 P HA 0.002 nan 4.420 nan 0.000 0.275 197 P C -0.640 176.426 177.300 -0.390 0.000 1.227 197 P CA -0.141 62.521 63.100 -0.731 0.000 0.781 197 P CB 1.290 31.841 31.700 -1.916 0.000 0.906 198 D N 3.173 123.439 120.400 -0.222 0.000 2.441 198 D HA 0.121 4.859 4.640 0.163 0.000 0.221 198 D C -0.025 176.271 176.300 -0.007 0.000 1.156 198 D CA -0.306 53.652 54.000 -0.070 0.000 0.896 198 D CB 0.010 40.814 40.800 0.006 0.000 1.028 198 D HN 0.157 nan 8.370 nan 0.000 0.509 199 R N 2.349 122.829 120.500 -0.034 0.000 2.531 199 R HA 0.239 4.677 4.340 0.163 0.000 0.273 199 R C 0.606 177.041 176.300 0.226 0.000 1.070 199 R CA -0.778 55.396 56.100 0.124 0.000 1.112 199 R CB 0.818 31.049 30.300 -0.114 0.000 1.049 199 R HN 0.404 nan 8.270 nan 0.000 0.508 200 Q N 0.848 120.882 119.800 0.390 0.000 2.392 200 Q HA -0.001 4.436 4.340 0.163 0.000 0.262 200 Q C 0.124 176.292 176.000 0.279 0.000 1.003 200 Q CA 0.252 56.213 55.803 0.263 0.000 0.888 200 Q CB 1.093 29.930 28.738 0.164 0.000 1.260 200 Q HN 0.527 nan 8.270 nan 0.000 0.435 201 S N 0.121 115.915 115.700 0.156 0.000 2.552 201 S HA 0.251 4.819 4.470 0.163 0.000 0.289 201 S C 1.099 175.859 174.600 0.267 0.000 1.304 201 S CA 1.013 59.307 58.200 0.158 0.000 1.063 201 S CB -0.106 63.145 63.200 0.085 0.000 0.848 201 S HN 0.835 nan 8.310 nan 0.000 0.499 202 G N 2.923 111.888 108.800 0.275 0.000 2.176 202 G HA2 -0.252 3.806 3.960 0.163 0.000 0.253 202 G HA3 -0.252 3.806 3.960 0.163 0.000 0.253 202 G C 0.057 175.186 174.900 0.382 0.000 0.979 202 G CA 0.533 45.832 45.100 0.332 0.000 0.641 202 G HN 1.069 nan 8.290 nan 0.000 0.530 203 H N 1.101 120.365 119.070 0.323 0.000 2.800 203 H HA 0.455 5.109 4.556 0.163 0.000 0.291 203 H C -0.737 174.616 175.328 0.041 0.000 1.076 203 H CA -0.431 55.722 56.048 0.175 0.000 1.452 203 H CB 0.618 30.573 29.762 0.322 0.000 1.461 203 H HN 0.107 nan 8.280 nan 0.000 0.488 204 D N 7.565 128.115 120.400 0.251 0.000 2.380 204 D HA 0.057 4.794 4.640 0.163 0.000 0.230 204 D C -1.673 174.743 176.300 0.194 0.000 1.154 204 D CA -2.134 51.949 54.000 0.137 0.000 0.859 204 D CB 1.601 42.417 40.800 0.027 0.000 1.045 204 D HN 0.503 nan 8.370 nan 0.000 0.495 205 P HA -0.020 nan 4.420 nan 0.000 0.239 205 P C 0.664 177.981 177.300 0.030 0.000 1.184 205 P CA 0.308 63.408 63.100 0.001 0.000 0.760 205 P CB 0.338 31.968 31.700 -0.117 0.000 0.884 206 R N -0.960 119.557 120.500 0.027 0.000 2.300 206 R HA 0.296 4.733 4.340 0.163 0.000 0.199 206 R C 0.790 177.097 176.300 0.012 0.000 0.920 206 R CA 0.196 56.308 56.100 0.019 0.000 1.046 206 R CB 0.084 30.397 30.300 0.022 0.000 0.984 206 R HN 0.239 nan 8.270 nan 0.000 0.493 207 L N 0.468 121.690 121.223 -0.003 0.000 2.371 207 L HA 0.506 4.943 4.340 0.163 0.000 0.262 207 L C -2.461 174.348 176.870 -0.102 0.000 1.006 207 L CA -2.726 52.084 54.840 -0.050 0.000 0.818 207 L CB 1.890 43.907 42.059 -0.070 0.000 1.354 207 L HN -0.275 nan 8.230 nan 0.000 0.415 208 P HA 0.141 nan 4.420 nan 0.000 0.270 208 P C -1.182 175.926 177.300 -0.320 0.000 1.223 208 P CA -0.292 62.701 63.100 -0.179 0.000 0.785 208 P CB 0.688 32.346 31.700 -0.071 0.000 0.923 209 V N -1.653 117.977 119.914 -0.474 0.000 2.823 209 V HA 0.655 4.872 4.120 0.163 0.000 0.312 209 V C -2.803 173.066 176.094 -0.376 0.000 1.072 209 V CA -3.261 58.662 62.300 -0.628 0.000 0.937 209 V CB 1.590 32.866 31.823 -0.911 0.000 1.013 209 V HN 0.282 nan 8.190 nan 0.000 0.430 210 P HA 0.243 nan 4.420 nan 0.000 0.266 210 P C 0.808 178.201 177.300 0.155 0.000 1.195 210 P CA 0.459 63.556 63.100 -0.005 0.000 0.768 210 P CB 0.787 32.541 31.700 0.090 0.000 0.838 211 G N 1.073 109.972 108.800 0.165 0.000 3.233 211 G HA2 -0.052 4.005 3.960 0.163 0.000 0.227 211 G HA3 -0.052 4.005 3.960 0.163 0.000 0.227 211 G C 0.967 176.114 174.900 0.412 0.000 1.175 211 G CA 0.116 45.373 45.100 0.263 0.000 0.781 211 G HN 0.530 nan 8.290 nan 0.000 0.542 212 T N -3.058 111.665 114.554 0.282 0.000 3.113 212 T HA 0.329 4.777 4.350 0.163 0.000 0.263 212 T C 1.886 176.695 174.700 0.182 0.000 1.143 212 T CA 1.224 63.447 62.100 0.205 0.000 1.090 212 T CB 0.139 69.060 68.868 0.089 0.000 0.922 212 T HN 0.996 nan 8.240 nan 0.000 0.521 213 G N 1.498 110.465 108.800 0.278 0.000 2.541 213 G HA2 -0.236 3.821 3.960 0.163 0.000 0.201 213 G HA3 -0.236 3.821 3.960 0.163 0.000 0.201 213 G C 0.787 175.727 174.900 0.066 0.000 1.026 213 G CA 0.276 45.437 45.100 0.100 0.000 0.687 213 G HN 0.505 nan 8.290 nan 0.000 0.492 214 K N -0.265 120.143 120.400 0.015 0.000 2.362 214 K HA 0.037 4.455 4.320 0.163 0.000 0.200 214 K C 1.369 177.752 176.600 -0.362 0.000 1.046 214 K CA 1.085 57.258 56.287 -0.190 0.000 0.952 214 K CB -0.186 32.155 32.500 -0.264 0.000 0.753 214 K HN 0.569 nan 8.250 nan 0.000 0.466 215 W N 1.555 122.929 121.300 0.123 0.000 3.008 215 W HA 0.173 4.931 4.660 0.162 0.000 0.355 215 W C -0.421 176.285 176.519 0.312 0.000 1.095 215 W CA -0.889 56.535 57.345 0.131 0.000 1.738 215 W CB 0.494 29.935 29.460 -0.032 0.000 1.091 215 W HN -0.094 nan 8.180 nan 0.000 0.574 216 D N 0.218 120.895 120.400 0.463 0.000 2.478 216 D HA -0.105 4.632 4.640 0.163 0.000 0.234 216 D C 0.396 176.981 176.300 0.475 0.000 1.154 216 D CA 0.473 54.723 54.000 0.417 0.000 0.874 216 D CB 0.493 41.456 40.800 0.272 0.000 1.198 216 D HN -0.211 nan 8.370 nan 0.000 0.455 217 W N 1.662 123.188 121.300 0.377 0.000 2.170 217 W HA 0.046 4.803 4.660 0.160 0.000 0.342 217 W C 1.567 178.185 176.519 0.165 0.000 1.294 217 W CA -0.495 57.015 57.345 0.274 0.000 1.246 217 W CB -0.085 29.516 29.460 0.234 0.000 1.156 217 W HN 0.432 nan 8.180 nan 0.000 0.572 218 K N 1.214 121.823 120.400 0.348 0.000 2.217 218 K HA 0.132 4.549 4.320 0.163 0.000 0.202 218 K C 1.165 177.870 176.600 0.175 0.000 1.051 218 K CA 1.168 57.574 56.287 0.199 0.000 0.952 218 K CB 0.186 32.765 32.500 0.131 0.000 0.736 218 K HN 0.657 nan 8.250 nan 0.000 0.453 219 G N 0.015 108.938 108.800 0.204 0.000 2.441 219 G HA2 0.136 4.193 3.960 0.163 0.000 0.222 219 G HA3 0.136 4.193 3.960 0.163 0.000 0.222 219 G C -1.842 173.112 174.900 0.091 0.000 1.254 219 G CA -0.997 44.195 45.100 0.154 0.000 0.959 219 G HN -0.015 nan 8.290 nan 0.000 0.474 220 L N 0.860 122.108 121.223 0.042 0.000 2.334 220 L HA 0.611 5.048 4.340 0.163 0.000 0.273 220 L C 0.379 177.250 176.870 0.002 0.000 1.013 220 L CA -0.880 53.953 54.840 -0.012 0.000 0.816 220 L CB 1.799 43.852 42.059 -0.010 0.000 1.278 220 L HN 0.427 nan 8.230 nan 0.000 0.431 221 L N 2.428 123.653 121.223 0.003 0.000 2.467 221 L HA 0.213 4.651 4.340 0.163 0.000 0.270 221 L C -1.933 174.963 176.870 0.044 0.000 1.205 221 L CA -1.447 53.410 54.840 0.029 0.000 0.828 221 L CB 0.075 42.164 42.059 0.050 0.000 1.101 221 L HN 0.353 nan 8.230 nan 0.000 0.479 222 P HA 0.041 nan 4.420 nan 0.000 0.276 222 P C 0.239 177.590 177.300 0.084 0.000 1.261 222 P CA -0.471 62.663 63.100 0.058 0.000 0.800 222 P CB 0.452 32.177 31.700 0.041 0.000 1.066 223 F N 1.018 120.936 119.950 -0.054 0.000 2.269 223 F HA -0.148 4.475 4.527 0.159 0.000 0.301 223 F C 2.097 177.863 175.800 -0.057 0.000 1.082 223 F CA 1.521 59.472 58.000 -0.080 0.000 1.360 223 F CB -0.338 38.583 39.000 -0.131 0.000 1.041 223 F HN 0.335 nan 8.300 nan 0.000 0.512 224 E N -0.027 120.147 120.200 -0.043 0.000 2.130 224 E HA -0.244 4.204 4.350 0.163 0.000 0.196 224 E C 2.043 178.558 176.600 -0.141 0.000 0.998 224 E CA 1.882 58.223 56.400 -0.098 0.000 0.806 224 E CB -0.222 29.468 29.700 -0.015 0.000 0.738 224 E HN 0.268 nan 8.360 nan 0.000 0.459 225 M N 0.529 120.074 119.600 -0.092 0.000 2.319 225 M HA -0.002 4.576 4.480 0.163 0.000 0.265 225 M C 0.135 176.373 176.300 -0.105 0.000 1.068 225 M CA 0.516 55.779 55.300 -0.062 0.000 1.118 225 M CB -1.270 31.329 32.600 -0.002 0.000 1.395 225 M HN -0.048 nan 8.290 nan 0.000 0.435 226 N N 1.750 120.325 118.700 -0.209 0.000 2.411 226 N HA 0.066 4.903 4.740 0.163 0.000 0.261 226 N C -2.482 172.844 175.510 -0.306 0.000 1.248 226 N CA -0.567 52.329 53.050 -0.255 0.000 0.885 226 N CB -0.072 38.171 38.487 -0.406 0.000 1.062 226 N HN 0.019 nan 8.380 nan 0.000 0.471 227 P HA -0.002 nan 4.420 nan 0.000 0.264 227 P C -0.700 176.443 177.300 -0.262 0.000 1.193 227 P CA 0.381 63.334 63.100 -0.246 0.000 0.763 227 P CB 0.369 31.854 31.700 -0.359 0.000 0.810 228 K N 0.891 121.214 120.400 -0.128 0.000 2.568 228 K HA 0.793 5.210 4.320 0.163 0.000 0.273 228 K C -2.032 174.651 176.600 0.138 0.000 0.951 228 K CA -1.107 55.166 56.287 -0.023 0.000 0.854 228 K CB 1.946 34.445 32.500 -0.002 0.000 1.424 228 K HN 0.191 nan 8.250 nan 0.000 0.427 229 V N 1.925 121.991 119.914 0.253 0.000 2.969 229 V HA 0.534 4.752 4.120 0.163 0.000 0.304 229 V C -2.303 173.844 176.094 0.088 0.000 1.192 229 V CA -0.541 61.867 62.300 0.179 0.000 0.962 229 V CB 2.050 33.959 31.823 0.144 0.000 1.045 229 V HN 0.809 nan 8.190 nan 0.000 0.428 230 Y N 6.251 126.401 120.300 -0.250 0.000 2.338 230 Y HA 0.535 5.182 4.550 0.161 0.000 0.333 230 Y C 0.402 176.096 175.900 -0.343 0.000 0.968 230 Y CA -0.908 56.812 58.100 -0.635 0.000 1.123 230 Y CB 1.285 39.082 38.460 -1.105 0.000 1.165 230 Y HN 0.845 nan 8.280 nan 0.000 0.452 231 N N 4.998 123.303 118.700 -0.657 0.000 2.696 231 N HA -0.141 4.697 4.740 0.163 0.000 0.256 231 N C -2.752 172.618 175.510 -0.234 0.000 1.031 231 N CA 0.766 53.532 53.050 -0.472 0.000 0.730 231 N CB -0.862 37.251 38.487 -0.624 0.000 0.894 231 N HN 0.513 nan 8.380 nan 0.000 0.544 232 P HA -0.016 nan 4.420 nan 0.000 0.269 232 P C 0.765 178.001 177.300 -0.108 0.000 1.215 232 P CA 0.034 63.066 63.100 -0.115 0.000 0.780 232 P CB 0.748 32.376 31.700 -0.120 0.000 0.898 233 Q N 1.095 120.844 119.800 -0.085 0.000 2.181 233 Q HA -0.152 4.286 4.340 0.163 0.000 0.205 233 Q C 2.151 178.114 176.000 -0.062 0.000 0.980 233 Q CA 2.023 57.787 55.803 -0.064 0.000 0.862 233 Q CB -0.518 28.192 28.738 -0.047 0.000 0.905 233 Q HN 0.637 nan 8.270 nan 0.000 0.429 234 S N -0.386 115.249 115.700 -0.108 0.000 2.419 234 S HA -0.069 4.499 4.470 0.163 0.000 0.233 234 S C 1.723 176.311 174.600 -0.020 0.000 1.016 234 S CA 0.876 59.003 58.200 -0.121 0.000 0.974 234 S CB -0.407 62.561 63.200 -0.385 0.000 0.786 234 S HN 0.608 nan 8.310 nan 0.000 0.492 235 G N 0.207 108.982 108.800 -0.042 0.000 2.157 235 G HA2 -0.226 3.831 3.960 0.163 0.000 0.248 235 G HA3 -0.226 3.831 3.960 0.163 0.000 0.248 235 G C -0.080 174.905 174.900 0.142 0.000 0.979 235 G CA 0.510 45.635 45.100 0.042 0.000 0.650 235 G HN 1.370 nan 8.290 nan 0.000 0.529 236 Y N -1.867 118.433 120.300 -0.000 0.000 2.656 236 Y HA 0.782 5.428 4.550 0.159 0.000 0.334 236 Y C -1.009 174.914 175.900 0.038 0.000 1.179 236 Y CA -2.301 55.814 58.100 0.025 0.000 1.050 236 Y CB 1.100 39.572 38.460 0.020 0.000 1.308 236 Y HN 0.182 nan 8.280 nan 0.000 0.456 237 I N 2.635 123.332 120.570 0.212 0.000 2.468 237 I HA 0.756 5.024 4.170 0.163 0.000 0.285 237 I C -0.870 175.391 176.117 0.241 0.000 1.039 237 I CA -0.984 60.389 61.300 0.121 0.000 1.074 237 I CB 1.756 39.872 38.000 0.193 0.000 1.228 237 I HN 0.905 nan 8.210 nan 0.000 0.436 238 A N 6.207 129.158 122.820 0.218 0.000 2.371 238 A HA 0.790 5.208 4.320 0.163 0.000 0.311 238 A C -1.106 176.565 177.584 0.146 0.000 1.068 238 A CA -0.579 51.604 52.037 0.243 0.000 0.744 238 A CB 1.869 21.059 19.000 0.316 0.000 1.239 238 A HN 0.715 nan 8.150 nan 0.000 0.435 239 N N 1.212 120.015 118.700 0.173 0.000 2.367 239 N HA 0.291 5.129 4.740 0.163 0.000 0.278 239 N C -2.029 173.683 175.510 0.336 0.000 1.117 239 N CA -0.190 52.994 53.050 0.223 0.000 0.867 239 N CB 1.898 40.559 38.487 0.290 0.000 1.649 239 N HN 0.705 nan 8.380 nan 0.000 0.479 240 W N 3.723 125.126 121.300 0.172 0.000 0.923 240 W HA 0.338 5.071 4.660 0.120 0.000 0.297 240 W C -0.479 176.183 176.519 0.239 0.000 0.847 240 W CA -0.584 56.876 57.345 0.191 0.000 1.867 240 W CB -1.294 28.244 29.460 0.129 0.000 1.493 240 W HN 0.846 nan 8.180 nan 0.000 0.494 241 N N 1.290 120.341 118.700 0.585 0.000 2.818 241 N HA -0.248 4.590 4.740 0.163 0.000 0.250 241 N C 0.184 176.076 175.510 0.636 0.000 1.108 241 N CA 1.057 54.501 53.050 0.657 0.000 0.745 241 N CB -1.125 37.724 38.487 0.603 0.000 1.104 241 N HN 0.381 nan 8.380 nan 0.000 0.557 242 N N -0.245 118.619 118.700 0.273 0.000 2.418 242 N HA 0.216 5.053 4.740 0.163 0.000 0.283 242 N C -0.056 174.880 175.510 -0.958 0.000 1.267 242 N CA -0.423 52.524 53.050 -0.172 0.000 0.975 242 N CB 0.752 39.171 38.487 -0.113 0.000 1.167 242 N HN 0.047 nan 8.380 nan 0.000 0.581 243 S N -0.425 114.285 115.700 -1.650 0.000 2.549 243 S HA 0.133 4.700 4.470 0.163 0.000 0.283 243 S C -1.517 172.650 174.600 -0.722 0.000 1.320 243 S CA -1.065 56.099 58.200 -1.727 0.000 1.058 243 S CB 0.215 62.900 63.200 -0.859 0.000 0.882 243 S HN 0.399 nan 8.310 nan 0.000 0.498 244 P HA -0.012 nan 4.420 nan 0.000 0.217 244 P C -0.106 177.109 177.300 -0.141 0.000 1.150 244 P CA 0.875 63.833 63.100 -0.236 0.000 0.832 244 P CB 0.142 31.549 31.700 -0.488 0.000 0.787 245 Q N -1.742 117.961 119.800 -0.162 0.000 2.545 245 Q HA 0.183 4.620 4.340 0.163 0.000 0.273 245 Q C -1.134 174.876 176.000 0.017 0.000 0.975 245 Q CA -0.892 54.881 55.803 -0.050 0.000 0.876 245 Q CB 1.268 29.974 28.738 -0.053 0.000 1.472 245 Q HN -0.272 nan 8.270 nan 0.000 0.389 246 K N 2.105 122.517 120.400 0.019 0.000 2.511 246 K HA -0.103 4.315 4.320 0.163 0.000 0.280 246 K C -0.660 175.986 176.600 0.076 0.000 1.008 246 K CA 1.538 57.850 56.287 0.043 0.000 1.050 246 K CB 0.204 32.721 32.500 0.029 0.000 0.889 246 K HN 0.738 nan 8.250 nan 0.000 0.484 247 D N 1.026 121.481 120.400 0.092 0.000 2.946 247 D HA -0.270 4.468 4.640 0.163 0.000 0.202 247 D C -0.628 175.738 176.300 0.110 0.000 1.068 247 D CA 1.028 55.081 54.000 0.088 0.000 1.011 247 D CB -1.526 39.309 40.800 0.057 0.000 1.105 247 D HN 0.568 nan 8.370 nan 0.000 0.425 248 Y N 2.664 122.986 120.300 0.038 0.000 2.359 248 Y HA 0.369 5.013 4.550 0.158 0.000 0.334 248 Y C -1.882 174.128 175.900 0.184 0.000 1.058 248 Y CA -1.476 56.647 58.100 0.040 0.000 1.244 248 Y CB 0.889 39.320 38.460 -0.048 0.000 1.187 248 Y HN -0.147 nan 8.280 nan 0.000 0.510 249 P HA 0.318 nan 4.420 nan 0.000 0.279 249 P C -1.153 176.071 177.300 -0.127 0.000 1.239 249 P CA -0.318 62.673 63.100 -0.182 0.000 0.789 249 P CB 1.537 33.081 31.700 -0.260 0.000 0.933 250 A N 2.417 125.169 122.820 -0.113 0.000 2.246 250 A HA 0.419 4.836 4.320 0.163 0.000 0.291 250 A C 0.617 178.024 177.584 -0.294 0.000 1.103 250 A CA -0.469 51.257 52.037 -0.518 0.000 0.844 250 A CB -0.173 18.250 19.000 -0.962 0.000 1.136 250 A HN 0.586 nan 8.150 nan 0.000 0.500 251 S N -0.857 114.627 115.700 -0.361 0.000 2.554 251 S HA -0.023 4.545 4.470 0.163 0.000 0.290 251 S C 0.839 175.354 174.600 -0.142 0.000 1.309 251 S CA 0.579 58.646 58.200 -0.221 0.000 1.047 251 S CB 0.025 63.008 63.200 -0.360 0.000 0.828 251 S HN 0.732 nan 8.310 nan 0.000 0.509 252 D N 3.246 123.601 120.400 -0.075 0.000 2.363 252 D HA 0.002 4.739 4.640 0.163 0.000 0.226 252 D C 0.455 176.729 176.300 -0.043 0.000 1.020 252 D CA 0.182 54.160 54.000 -0.037 0.000 0.892 252 D CB -0.535 40.260 40.800 -0.009 0.000 0.900 252 D HN 0.498 nan 8.370 nan 0.000 0.531 253 L N 1.328 122.491 121.223 -0.101 0.000 2.601 253 L HA -0.014 4.423 4.340 0.163 0.000 0.277 253 L C 1.254 178.015 176.870 -0.182 0.000 1.219 253 L CA -0.586 54.124 54.840 -0.217 0.000 0.915 253 L CB 0.066 41.992 42.059 -0.222 0.000 1.160 253 L HN 0.076 nan 8.230 nan 0.000 0.494 254 F N 1.784 121.661 119.950 -0.121 0.000 2.216 254 F HA -0.090 4.542 4.527 0.176 0.000 0.300 254 F C 1.934 177.703 175.800 -0.051 0.000 1.085 254 F CA 0.881 58.828 58.000 -0.089 0.000 1.326 254 F CB -0.688 38.170 39.000 -0.237 0.000 1.027 254 F HN 0.436 nan 8.300 nan 0.000 0.497 255 A N -0.976 121.643 122.820 -0.335 0.000 2.278 255 A HA 0.198 4.615 4.320 0.163 0.000 0.212 255 A C -0.046 177.512 177.584 -0.044 0.000 1.213 255 A CA -0.098 51.867 52.037 -0.120 0.000 0.840 255 A CB -1.077 17.746 19.000 -0.296 0.000 0.866 255 A HN 0.395 nan 8.150 nan 0.000 0.489 256 F N 0.086 119.922 119.950 -0.189 0.000 2.477 256 F HA 0.688 5.303 4.527 0.147 0.000 0.335 256 F C -0.862 174.809 175.800 -0.215 0.000 1.130 256 F CA -1.135 56.725 58.000 -0.233 0.000 0.948 256 F CB 1.145 39.961 39.000 -0.307 0.000 1.154 256 F HN -0.059 nan 8.300 nan 0.000 0.439 257 L N 4.677 125.587 121.223 -0.522 0.000 2.409 257 L HA 0.424 4.861 4.340 0.163 0.000 0.262 257 L C -1.605 175.087 176.870 -0.298 0.000 0.992 257 L CA -0.799 53.875 54.840 -0.276 0.000 0.817 257 L CB 2.384 44.403 42.059 -0.067 0.000 1.350 257 L HN 0.525 nan 8.230 nan 0.000 0.411 258 W N 2.015 123.290 121.300 -0.042 0.000 2.338 258 W HA 0.681 5.424 4.660 0.139 0.000 0.315 258 W C 0.208 176.731 176.519 0.007 0.000 1.005 258 W CA -1.031 56.301 57.345 -0.022 0.000 1.380 258 W CB 1.406 30.919 29.460 0.089 0.000 1.235 258 W HN 0.532 nan 8.180 nan 0.000 0.409 259 G N 0.212 109.127 108.800 0.191 0.000 3.086 259 G HA2 0.467 4.525 3.960 0.163 0.000 0.282 259 G HA3 0.467 4.525 3.960 0.163 0.000 0.282 259 G C 0.783 175.748 174.900 0.108 0.000 1.343 259 G CA -0.114 45.073 45.100 0.144 0.000 0.895 259 G HN 0.395 nan 8.290 nan 0.000 0.557 260 G N -0.134 108.757 108.800 0.152 0.000 2.469 260 G HA2 0.213 4.271 3.960 0.163 0.000 0.220 260 G HA3 0.213 4.271 3.960 0.163 0.000 0.220 260 G C 0.974 175.855 174.900 -0.031 0.000 1.136 260 G CA 1.654 46.858 45.100 0.172 0.000 0.759 260 G HN 1.269 nan 8.290 nan 0.000 0.562 261 A N 0.339 123.057 122.820 -0.171 0.000 2.279 261 A HA 0.543 4.961 4.320 0.163 0.000 0.306 261 A C -0.698 176.746 177.584 -0.234 0.000 1.300 261 A CA -0.363 51.393 52.037 -0.468 0.000 0.925 261 A CB 0.377 19.004 19.000 -0.621 0.000 1.152 261 A HN 0.207 nan 8.150 nan 0.000 0.544 262 D N 1.997 122.265 120.400 -0.219 0.000 2.947 262 D HA 0.165 4.903 4.640 0.163 0.000 0.224 262 D C 1.081 177.281 176.300 -0.167 0.000 1.230 262 D CA -0.467 53.441 54.000 -0.153 0.000 0.871 262 D CB 1.391 42.147 40.800 -0.074 0.000 1.671 262 D HN 0.627 nan 8.370 nan 0.000 0.507 263 R N 1.886 122.252 120.500 -0.222 0.000 2.193 263 R HA -0.051 4.386 4.340 0.163 0.000 0.229 263 R C 1.545 177.852 176.300 0.012 0.000 1.110 263 R CA 0.717 56.663 56.100 -0.258 0.000 0.988 263 R CB -0.369 29.513 30.300 -0.695 0.000 0.871 263 R HN 0.210 nan 8.270 nan 0.000 0.458 264 V N 1.831 121.801 119.914 0.094 0.000 2.720 264 V HA -0.177 4.040 4.120 0.163 0.000 0.256 264 V C 1.469 177.628 176.094 0.108 0.000 1.082 264 V CA 2.268 64.707 62.300 0.231 0.000 1.101 264 V CB -0.392 31.540 31.823 0.181 0.000 0.693 264 V HN 0.504 nan 8.190 nan 0.000 0.479 265 T N -0.054 114.513 114.554 0.021 0.000 2.833 265 T HA -0.137 4.311 4.350 0.163 0.000 0.269 265 T C 1.733 176.409 174.700 -0.039 0.000 1.054 265 T CA 1.387 63.475 62.100 -0.021 0.000 1.135 265 T CB -0.247 68.583 68.868 -0.063 0.000 0.869 265 T HN 0.522 nan 8.240 nan 0.000 0.466 266 E N 0.890 121.082 120.200 -0.012 0.000 2.160 266 E HA -0.055 4.392 4.350 0.163 0.000 0.195 266 E C 2.092 178.625 176.600 -0.111 0.000 0.991 266 E CA 0.842 57.219 56.400 -0.039 0.000 0.810 266 E CB -0.282 29.450 29.700 0.053 0.000 0.742 266 E HN 0.564 nan 8.360 nan 0.000 0.466 267 I N 0.992 121.507 120.570 -0.091 0.000 2.339 267 I HA -0.174 4.094 4.170 0.163 0.000 0.245 267 I C 1.808 177.756 176.117 -0.282 0.000 1.096 267 I CA 0.634 61.765 61.300 -0.281 0.000 1.408 267 I CB -0.204 37.651 38.000 -0.243 0.000 1.092 267 I HN -0.112 nan 8.210 nan 0.000 0.423 268 D N 1.120 121.440 120.400 -0.134 0.000 2.133 268 D HA -0.254 4.484 4.640 0.163 0.000 0.192 268 D C 2.105 178.282 176.300 -0.204 0.000 1.001 268 D CA 1.350 55.278 54.000 -0.121 0.000 0.844 268 D CB -0.419 40.403 40.800 0.037 0.000 0.944 268 D HN 0.235 nan 8.370 nan 0.000 0.447 269 R N 0.510 120.914 120.500 -0.160 0.000 2.094 269 R HA -0.147 4.291 4.340 0.163 0.000 0.239 269 R C 2.510 178.679 176.300 -0.218 0.000 1.137 269 R CA 1.239 57.242 56.100 -0.161 0.000 0.943 269 R CB -0.417 29.797 30.300 -0.142 0.000 0.850 269 R HN 0.198 nan 8.270 nan 0.000 0.433 270 L N 0.576 121.632 121.223 -0.278 0.000 2.141 270 L HA -0.157 4.281 4.340 0.163 0.000 0.209 270 L C 2.358 179.023 176.870 -0.342 0.000 1.094 270 L CA 0.894 55.548 54.840 -0.309 0.000 0.763 270 L CB -0.311 41.522 42.059 -0.377 0.000 0.908 270 L HN 0.306 nan 8.230 nan 0.000 0.437 271 L N -0.751 120.210 121.223 -0.436 0.000 2.179 271 L HA -0.095 4.342 4.340 0.163 0.000 0.208 271 L C 2.246 178.878 176.870 -0.398 0.000 1.096 271 L CA 0.922 55.459 54.840 -0.505 0.000 0.779 271 L CB -0.304 41.239 42.059 -0.860 0.000 0.922 271 L HN 0.277 nan 8.230 nan 0.000 0.443 272 E N -0.320 119.690 120.200 -0.317 0.000 2.318 272 E HA -0.180 4.268 4.350 0.163 0.000 0.193 272 E C 1.966 178.489 176.600 -0.128 0.000 0.998 272 E CA 0.169 56.468 56.400 -0.168 0.000 0.859 272 E CB 0.125 29.771 29.700 -0.089 0.000 0.812 272 E HN 0.435 nan 8.360 nan 0.000 0.492 273 Q N 1.488 121.196 119.800 -0.152 0.000 2.096 273 Q HA -0.125 4.312 4.340 0.163 0.000 0.204 273 Q C 0.118 176.054 176.000 -0.107 0.000 0.982 273 Q CA 1.220 56.948 55.803 -0.124 0.000 0.850 273 Q CB 0.263 28.914 28.738 -0.144 0.000 0.901 273 Q HN -0.025 nan 8.270 nan 0.000 0.422 274 K N -0.010 120.317 120.400 -0.121 0.000 2.244 274 K HA 0.210 4.628 4.320 0.163 0.000 0.260 274 K C -2.182 174.370 176.600 -0.080 0.000 0.951 274 K CA -2.013 54.217 56.287 -0.094 0.000 0.826 274 K CB 1.757 34.197 32.500 -0.100 0.000 1.108 274 K HN -0.095 nan 8.250 nan 0.000 0.433 275 P HA -0.154 nan 4.420 nan 0.000 0.214 275 P C -0.385 176.895 177.300 -0.033 0.000 1.163 275 P CA 1.423 64.502 63.100 -0.036 0.000 0.889 275 P CB 0.328 32.012 31.700 -0.027 0.000 0.790 276 R N -1.511 118.968 120.500 -0.036 0.000 2.807 276 R HA 0.627 5.065 4.340 0.163 0.000 0.276 276 R C -1.085 175.191 176.300 -0.041 0.000 0.979 276 R CA -0.948 55.135 56.100 -0.029 0.000 0.928 276 R CB 1.444 31.735 30.300 -0.015 0.000 1.191 276 R HN -0.131 nan 8.270 nan 0.000 0.471 277 L N 0.445 121.648 121.223 -0.034 0.000 2.370 277 L HA 0.485 4.923 4.340 0.163 0.000 0.266 277 L C 0.494 177.355 176.870 -0.015 0.000 1.002 277 L CA -0.506 54.311 54.840 -0.039 0.000 0.818 277 L CB 2.098 44.125 42.059 -0.052 0.000 1.325 277 L HN 0.788 nan 8.230 nan 0.000 0.418 278 T N -1.607 112.936 114.554 -0.019 0.000 2.852 278 T HA 0.595 5.043 4.350 0.163 0.000 0.281 278 T C 1.182 175.879 174.700 -0.006 0.000 0.993 278 T CA -0.035 62.057 62.100 -0.012 0.000 0.933 278 T CB 1.037 69.890 68.868 -0.025 0.000 1.187 278 T HN 0.577 nan 8.240 nan 0.000 0.559 279 A N 0.460 123.269 122.820 -0.018 0.000 1.873 279 A HA -0.050 4.368 4.320 0.163 0.000 0.215 279 A C 2.004 179.555 177.584 -0.055 0.000 1.186 279 A CA 1.668 53.683 52.037 -0.037 0.000 0.616 279 A CB -1.181 17.764 19.000 -0.092 0.000 0.823 279 A HN 0.866 nan 8.150 nan 0.000 0.442 280 D N -0.291 120.050 120.400 -0.098 0.000 2.117 280 D HA -0.157 4.580 4.640 0.163 0.000 0.197 280 D C 2.210 178.509 176.300 -0.001 0.000 0.987 280 D CA 1.570 55.519 54.000 -0.085 0.000 0.829 280 D CB -0.455 40.279 40.800 -0.108 0.000 0.961 280 D HN 0.635 nan 8.370 nan 0.000 0.460 281 Q N 0.242 120.029 119.800 -0.022 0.000 2.084 281 Q HA -0.047 4.391 4.340 0.163 0.000 0.202 281 Q C 2.233 178.224 176.000 -0.016 0.000 0.978 281 Q CA 1.390 57.170 55.803 -0.038 0.000 0.844 281 Q CB -0.126 28.576 28.738 -0.061 0.000 0.898 281 Q HN 0.230 nan 8.270 nan 0.000 0.426 282 A N 0.901 123.750 122.820 0.048 0.000 1.902 282 A HA -0.194 4.224 4.320 0.163 0.000 0.217 282 A C 1.750 179.506 177.584 0.287 0.000 1.181 282 A CA 1.013 53.147 52.037 0.161 0.000 0.623 282 A CB -1.055 18.077 19.000 0.219 0.000 0.818 282 A HN 0.694 nan 8.150 nan 0.000 0.443 283 W N 1.130 122.436 121.300 0.010 0.000 2.388 283 W HA -0.149 4.612 4.660 0.169 0.000 0.294 283 W C 0.842 177.338 176.519 -0.039 0.000 1.212 283 W CA 1.873 59.203 57.345 -0.025 0.000 1.271 283 W CB -0.243 29.110 29.460 -0.178 0.000 1.126 283 W HN 0.394 nan 8.180 nan 0.000 0.535 284 D N 0.427 120.851 120.400 0.040 0.000 2.182 284 D HA -0.162 4.576 4.640 0.163 0.000 0.201 284 D C 2.253 178.390 176.300 -0.273 0.000 0.986 284 D CA 1.313 55.235 54.000 -0.130 0.000 0.847 284 D CB -0.473 40.259 40.800 -0.112 0.000 0.942 284 D HN 0.029 nan 8.370 nan 0.000 0.467 285 V N 1.177 120.932 119.914 -0.264 0.000 2.568 285 V HA -0.239 3.979 4.120 0.163 0.000 0.253 285 V C 2.396 178.247 176.094 -0.405 0.000 1.072 285 V CA 0.933 62.955 62.300 -0.463 0.000 1.084 285 V CB -0.396 30.889 31.823 -0.897 0.000 0.676 285 V HN 0.236 nan 8.190 nan 0.000 0.469 286 I N 0.023 120.451 120.570 -0.236 0.000 2.113 286 I HA -0.291 3.977 4.170 0.163 0.000 0.238 286 I C 2.734 178.653 176.117 -0.328 0.000 1.070 286 I CA 2.181 63.349 61.300 -0.221 0.000 1.332 286 I CB -0.551 37.188 38.000 -0.434 0.000 1.044 286 I HN 0.241 nan 8.210 nan 0.000 0.402 287 R N 0.830 120.961 120.500 -0.615 0.000 2.112 287 R HA -0.259 4.178 4.340 0.163 0.000 0.242 287 R C 2.417 178.404 176.300 -0.522 0.000 1.137 287 R CA 1.887 57.348 56.100 -1.066 0.000 0.944 287 R CB -0.228 29.307 30.300 -1.275 0.000 0.857 287 R HN 0.326 nan 8.270 nan 0.000 0.435 288 Q N -0.076 119.485 119.800 -0.398 0.000 2.050 288 Q HA -0.132 4.306 4.340 0.163 0.000 0.202 288 Q C 2.299 178.175 176.000 -0.205 0.000 0.980 288 Q CA 2.469 58.102 55.803 -0.284 0.000 0.840 288 Q CB -0.749 27.817 28.738 -0.286 0.000 0.898 288 Q HN 0.677 nan 8.270 nan 0.000 0.424 289 T N -0.938 113.488 114.554 -0.213 0.000 2.867 289 T HA -0.108 4.339 4.350 0.163 0.000 0.268 289 T C 2.042 176.778 174.700 0.061 0.000 1.057 289 T CA 1.533 63.584 62.100 -0.081 0.000 1.136 289 T CB -0.394 68.349 68.868 -0.208 0.000 0.874 289 T HN 0.332 nan 8.240 nan 0.000 0.466 290 S N 1.556 117.262 115.700 0.009 0.000 2.447 290 S HA 0.013 4.580 4.470 0.163 0.000 0.233 290 S C 2.016 176.683 174.600 0.111 0.000 1.006 290 S CA 0.214 58.473 58.200 0.099 0.000 0.957 290 S CB -0.362 62.918 63.200 0.133 0.000 0.773 290 S HN 0.584 nan 8.310 nan 0.000 0.507 291 R N 0.024 120.550 120.500 0.044 0.000 2.365 291 R HA 0.310 4.748 4.340 0.163 0.000 0.223 291 R C 0.195 176.464 176.300 -0.051 0.000 0.899 291 R CA -0.091 56.028 56.100 0.033 0.000 1.059 291 R CB 0.122 30.422 30.300 -0.001 0.000 1.086 291 R HN 0.350 nan 8.270 nan 0.000 0.522 292 Q N 2.260 122.029 119.800 -0.052 0.000 2.296 292 Q HA -0.025 4.412 4.340 0.163 0.000 0.263 292 Q C -0.698 175.248 176.000 -0.090 0.000 1.026 292 Q CA 0.109 55.837 55.803 -0.124 0.000 0.912 292 Q CB 0.641 29.322 28.738 -0.096 0.000 1.198 292 Q HN 0.007 nan 8.270 nan 0.000 0.407 293 D N 4.213 124.511 120.400 -0.169 0.000 2.458 293 D HA -0.056 4.681 4.640 0.163 0.000 0.243 293 D C 0.221 176.487 176.300 -0.058 0.000 1.146 293 D CA 0.216 54.191 54.000 -0.042 0.000 0.877 293 D CB 0.843 41.661 40.800 0.029 0.000 1.176 293 D HN 0.759 nan 8.370 nan 0.000 0.461 294 L N 3.485 124.684 121.223 -0.040 0.000 2.509 294 L HA 0.035 4.473 4.340 0.163 0.000 0.222 294 L C 1.754 178.593 176.870 -0.051 0.000 1.123 294 L CA 0.042 54.827 54.840 -0.091 0.000 0.856 294 L CB -0.172 41.786 42.059 -0.169 0.000 0.985 294 L HN 0.385 nan 8.230 nan 0.000 0.456 295 N N -0.085 118.669 118.700 0.091 0.000 2.388 295 N HA -0.017 4.821 4.740 0.163 0.000 0.176 295 N C 1.791 177.440 175.510 0.231 0.000 1.062 295 N CA 0.313 53.502 53.050 0.232 0.000 0.895 295 N CB 0.485 39.279 38.487 0.512 0.000 1.018 295 N HN 0.170 nan 8.380 nan 0.000 0.456 296 L N 2.420 123.739 121.223 0.161 0.000 1.990 296 L HA -0.133 4.304 4.340 0.163 0.000 0.213 296 L C 2.470 179.360 176.870 0.032 0.000 1.072 296 L CA 1.770 56.681 54.840 0.119 0.000 0.755 296 L CB -0.463 41.614 42.059 0.029 0.000 0.889 296 L HN 0.009 nan 8.230 nan 0.000 0.432 297 R N -0.665 119.803 120.500 -0.054 0.000 2.127 297 R HA -0.158 4.280 4.340 0.163 0.000 0.238 297 R C 2.181 178.414 176.300 -0.112 0.000 1.134 297 R CA 1.812 57.859 56.100 -0.088 0.000 0.975 297 R CB -0.337 29.888 30.300 -0.126 0.000 0.865 297 R HN 0.519 nan 8.270 nan 0.000 0.447 298 L N -0.776 120.312 121.223 -0.225 0.000 2.044 298 L HA -0.060 4.378 4.340 0.163 0.000 0.205 298 L C 1.511 178.198 176.870 -0.305 0.000 1.075 298 L CA 1.088 55.649 54.840 -0.465 0.000 0.747 298 L CB -0.203 41.261 42.059 -0.992 0.000 0.903 298 L HN 0.145 nan 8.230 nan 0.000 0.435 299 F N -1.811 118.252 119.950 0.188 0.000 2.704 299 F HA 0.097 4.721 4.527 0.161 0.000 0.304 299 F C 1.757 177.568 175.800 0.019 0.000 1.094 299 F CA -0.296 57.816 58.000 0.187 0.000 1.275 299 F CB -0.201 38.965 39.000 0.278 0.000 1.073 299 F HN -0.127 nan 8.300 nan 0.000 0.586 300 L N 2.117 123.414 121.223 0.124 0.000 2.012 300 L HA -0.073 4.365 4.340 0.163 0.000 0.210 300 L C -0.682 176.206 176.870 0.030 0.000 1.073 300 L CA 2.354 57.215 54.840 0.034 0.000 0.748 300 L CB -1.713 40.360 42.059 0.023 0.000 0.891 300 L HN -0.093 nan 8.230 nan 0.000 0.431 301 P HA -0.121 nan 4.420 nan 0.000 0.216 301 P C 1.614 178.947 177.300 0.056 0.000 1.150 301 P CA 1.784 64.910 63.100 0.043 0.000 0.837 301 P CB -0.128 31.601 31.700 0.049 0.000 0.786 302 T N -0.546 114.076 114.554 0.112 0.000 2.777 302 T HA -0.061 4.386 4.350 0.163 0.000 0.266 302 T C 1.716 176.466 174.700 0.083 0.000 1.040 302 T CA 0.991 63.174 62.100 0.139 0.000 1.141 302 T CB -0.871 68.174 68.868 0.295 0.000 0.868 302 T HN 0.053 nan 8.240 nan 0.000 0.444 303 L N 0.639 121.865 121.223 0.006 0.000 2.131 303 L HA -0.145 4.293 4.340 0.163 0.000 0.210 303 L C 2.822 179.661 176.870 -0.052 0.000 1.092 303 L CA 1.362 56.139 54.840 -0.105 0.000 0.759 303 L CB -0.459 41.433 42.059 -0.278 0.000 0.903 303 L HN 0.321 nan 8.230 nan 0.000 0.435 304 Q N -0.632 119.152 119.800 -0.027 0.000 2.049 304 Q HA -0.119 4.319 4.340 0.163 0.000 0.198 304 Q C 2.486 178.480 176.000 -0.011 0.000 0.971 304 Q CA 1.386 57.176 55.803 -0.022 0.000 0.833 304 Q CB -0.235 28.494 28.738 -0.015 0.000 0.896 304 Q HN 0.536 nan 8.270 nan 0.000 0.434 305 A N 1.115 123.936 122.820 0.002 0.000 1.908 305 A HA -0.157 4.261 4.320 0.163 0.000 0.218 305 A C 2.250 179.835 177.584 0.002 0.000 1.181 305 A CA 1.705 53.743 52.037 0.001 0.000 0.627 305 A CB -0.785 18.218 19.000 0.005 0.000 0.818 305 A HN 0.399 nan 8.150 nan 0.000 0.445 306 A N -0.717 122.112 122.820 0.014 0.000 2.014 306 A HA 0.022 4.439 4.320 0.163 0.000 0.218 306 A C 2.088 179.677 177.584 0.009 0.000 1.163 306 A CA 2.066 54.116 52.037 0.022 0.000 0.652 306 A CB -0.777 18.260 19.000 0.061 0.000 0.808 306 A HN 0.775 nan 8.150 nan 0.000 0.449 307 T N -2.790 111.761 114.554 -0.006 0.000 3.092 307 T HA 0.118 4.565 4.350 0.163 0.000 0.258 307 T C 1.533 176.218 174.700 -0.026 0.000 1.031 307 T CA 0.758 62.846 62.100 -0.019 0.000 0.925 307 T CB -0.154 68.693 68.868 -0.035 0.000 1.036 307 T HN 0.505 nan 8.240 nan 0.000 0.544 308 S N 1.237 116.925 115.700 -0.020 0.000 2.423 308 S HA 0.098 4.665 4.470 0.163 0.000 0.231 308 S C 1.933 176.520 174.600 -0.023 0.000 1.014 308 S CA 0.725 58.912 58.200 -0.022 0.000 0.965 308 S CB -0.803 62.386 63.200 -0.018 0.000 0.785 308 S HN 0.606 nan 8.310 nan 0.000 0.495 309 G N 0.730 109.518 108.800 -0.020 0.000 3.523 309 G HA2 0.529 4.587 3.960 0.163 0.000 0.270 309 G HA3 0.529 4.587 3.960 0.163 0.000 0.270 309 G C -0.024 174.863 174.900 -0.022 0.000 1.134 309 G CA -0.492 44.596 45.100 -0.020 0.000 0.825 309 G HN 0.397 nan 8.290 nan 0.000 0.534 310 L N 1.040 122.246 121.223 -0.029 0.000 2.352 310 L HA 0.468 4.906 4.340 0.163 0.000 0.269 310 L C 0.984 177.828 176.870 -0.043 0.000 1.034 310 L CA -0.938 53.881 54.840 -0.035 0.000 0.806 310 L CB 1.832 43.866 42.059 -0.042 0.000 1.244 310 L HN 0.138 nan 8.230 nan 0.000 0.447 311 T N -2.225 112.301 114.554 -0.046 0.000 2.899 311 T HA 0.067 4.514 4.350 0.163 0.000 0.295 311 T C 0.670 175.331 174.700 -0.065 0.000 1.033 311 T CA -0.521 61.550 62.100 -0.049 0.000 1.084 311 T CB 1.375 70.217 68.868 -0.043 0.000 0.979 311 T HN 0.671 nan 8.240 nan 0.000 0.532 312 Q N 1.633 121.395 119.800 -0.063 0.000 2.133 312 Q HA -0.215 4.223 4.340 0.163 0.000 0.208 312 Q C 2.136 178.077 176.000 -0.098 0.000 0.991 312 Q CA 2.482 58.240 55.803 -0.076 0.000 0.867 312 Q CB -0.650 28.050 28.738 -0.062 0.000 0.911 312 Q HN 0.921 nan 8.270 nan 0.000 0.417 313 S N -0.429 115.218 115.700 -0.089 0.000 2.555 313 S HA -0.068 4.500 4.470 0.163 0.000 0.230 313 S C 0.473 174.985 174.600 -0.147 0.000 0.978 313 S CA 0.399 58.536 58.200 -0.104 0.000 0.934 313 S CB -0.072 63.085 63.200 -0.071 0.000 0.766 313 S HN 0.393 nan 8.310 nan 0.000 0.533 314 D N 3.463 123.776 120.400 -0.145 0.000 2.371 314 D HA 0.145 4.883 4.640 0.163 0.000 0.256 314 D C -1.212 174.911 176.300 -0.295 0.000 1.193 314 D CA -1.926 51.967 54.000 -0.179 0.000 0.881 314 D CB 1.609 42.336 40.800 -0.121 0.000 1.143 314 D HN 0.099 nan 8.370 nan 0.000 0.473 315 P HA -0.160 nan 4.420 nan 0.000 0.216 315 P C 1.144 178.118 177.300 -0.544 0.000 1.150 315 P CA 0.968 63.543 63.100 -0.875 0.000 0.837 315 P CB 0.421 31.052 31.700 -1.781 0.000 0.786 316 R N -0.189 120.132 120.500 -0.298 0.000 2.091 316 R HA -0.150 4.288 4.340 0.163 0.000 0.238 316 R C 2.688 178.919 176.300 -0.114 0.000 1.136 316 R CA 1.576 57.613 56.100 -0.105 0.000 0.959 316 R CB -0.672 29.614 30.300 -0.023 0.000 0.856 316 R HN 0.097 nan 8.270 nan 0.000 0.437 317 R N 1.835 122.250 120.500 -0.140 0.000 2.080 317 R HA -0.184 4.254 4.340 0.163 0.000 0.236 317 R C 2.236 178.454 176.300 -0.136 0.000 1.137 317 R CA 2.182 58.211 56.100 -0.119 0.000 0.943 317 R CB -0.372 29.860 30.300 -0.113 0.000 0.846 317 R HN 0.429 nan 8.270 nan 0.000 0.431 318 Q N 0.050 119.735 119.800 -0.192 0.000 2.226 318 Q HA -0.132 4.306 4.340 0.163 0.000 0.204 318 Q C 2.204 178.108 176.000 -0.161 0.000 0.975 318 Q CA 1.413 57.102 55.803 -0.189 0.000 0.866 318 Q CB -0.362 28.228 28.738 -0.246 0.000 0.915 318 Q HN 0.381 nan 8.270 nan 0.000 0.440 319 L N 0.659 121.800 121.223 -0.137 0.000 2.017 319 L HA -0.178 4.260 4.340 0.163 0.000 0.208 319 L C 2.445 179.270 176.870 -0.076 0.000 1.073 319 L CA 0.939 55.743 54.840 -0.061 0.000 0.745 319 L CB -0.429 41.653 42.059 0.038 0.000 0.894 319 L HN 0.108 nan 8.230 nan 0.000 0.432 320 V N -0.358 119.502 119.914 -0.089 0.000 2.343 320 V HA -0.263 3.954 4.120 0.163 0.000 0.247 320 V C 2.359 178.413 176.094 -0.066 0.000 1.051 320 V CA 1.686 63.931 62.300 -0.091 0.000 1.036 320 V CB -0.472 31.293 31.823 -0.097 0.000 0.654 320 V HN 0.448 nan 8.190 nan 0.000 0.451 321 E N -0.098 120.058 120.200 -0.074 0.000 2.077 321 E HA -0.202 4.246 4.350 0.163 0.000 0.193 321 E C 2.301 178.869 176.600 -0.053 0.000 0.989 321 E CA 1.806 58.168 56.400 -0.062 0.000 0.800 321 E CB -0.272 29.383 29.700 -0.076 0.000 0.746 321 E HN 0.594 nan 8.360 nan 0.000 0.452 322 T N 1.642 116.149 114.554 -0.079 0.000 2.665 322 T HA -0.169 4.278 4.350 0.163 0.000 0.268 322 T C 1.939 176.624 174.700 -0.024 0.000 1.035 322 T CA 0.999 63.046 62.100 -0.088 0.000 1.151 322 T CB -0.206 68.575 68.868 -0.145 0.000 0.862 322 T HN 0.112 nan 8.240 nan 0.000 0.438 323 L N 0.483 121.708 121.223 0.002 0.000 2.093 323 L HA -0.082 4.356 4.340 0.163 0.000 0.208 323 L C 2.923 179.873 176.870 0.133 0.000 1.085 323 L CA 1.078 55.985 54.840 0.113 0.000 0.755 323 L CB -1.020 41.079 42.059 0.067 0.000 0.904 323 L HN 0.269 nan 8.230 nan 0.000 0.435 324 T N -0.405 114.179 114.554 0.049 0.000 2.788 324 T HA -0.169 4.279 4.350 0.163 0.000 0.268 324 T C 1.947 176.676 174.700 0.048 0.000 1.044 324 T CA 1.256 63.375 62.100 0.032 0.000 1.139 324 T CB -0.147 68.719 68.868 -0.003 0.000 0.867 324 T HN 0.315 nan 8.240 nan 0.000 0.454 325 R N -0.955 119.582 120.500 0.060 0.000 2.276 325 R HA 0.042 4.479 4.340 0.163 0.000 0.203 325 R C 0.405 176.793 176.300 0.146 0.000 1.017 325 R CA 0.037 56.176 56.100 0.066 0.000 1.010 325 R CB 0.065 30.387 30.300 0.037 0.000 0.900 325 R HN 0.311 nan 8.270 nan 0.000 0.469 326 W N 2.750 124.019 121.300 -0.053 0.000 2.261 326 W HA 0.037 4.794 4.660 0.162 0.000 0.323 326 W C 0.306 176.791 176.519 -0.056 0.000 1.243 326 W CA -1.290 56.022 57.345 -0.054 0.000 1.210 326 W CB 0.831 30.258 29.460 -0.054 0.000 1.149 326 W HN 0.089 nan 8.180 nan 0.000 0.562 327 D N 1.402 121.594 120.400 -0.347 0.000 2.350 327 D HA 0.132 4.870 4.640 0.163 0.000 0.213 327 D C 1.658 177.436 176.300 -0.870 0.000 1.031 327 D CA 0.615 54.342 54.000 -0.455 0.000 0.861 327 D CB -0.235 40.394 40.800 -0.285 0.000 0.926 327 D HN 0.696 nan 8.370 nan 0.000 0.520 328 G N 0.303 107.902 108.800 -2.002 0.000 2.184 328 G HA2 -0.247 3.811 3.960 0.163 0.000 0.264 328 G HA3 -0.247 3.811 3.960 0.163 0.000 0.264 328 G C 0.026 174.120 174.900 -1.342 0.000 0.975 328 G CA 0.157 43.819 45.100 -2.396 0.000 0.642 328 G HN 0.362 nan 8.290 nan 0.000 0.536 329 I N 2.128 122.192 120.570 -0.844 0.000 2.278 329 I HA 0.151 4.419 4.170 0.163 0.000 0.296 329 I C 0.692 176.744 176.117 -0.108 0.000 1.121 329 I CA -0.664 60.426 61.300 -0.350 0.000 1.267 329 I CB -0.613 37.243 38.000 -0.239 0.000 1.447 329 I HN 0.152 nan 8.210 nan 0.000 0.509 330 N N 6.537 125.165 118.700 -0.119 0.000 2.492 330 N HA 0.366 5.204 4.740 0.163 0.000 0.260 330 N C -0.764 174.741 175.510 -0.009 0.000 1.215 330 N CA 0.044 52.965 53.050 -0.214 0.000 0.923 330 N CB 0.931 38.821 38.487 -0.995 0.000 1.092 330 N HN 0.420 nan 8.380 nan 0.000 0.448 331 L N 2.209 123.517 121.223 0.143 0.000 2.422 331 L HA 0.431 4.869 4.340 0.163 0.000 0.264 331 L C -0.636 176.507 176.870 0.454 0.000 0.984 331 L CA -0.843 54.162 54.840 0.275 0.000 0.819 331 L CB 1.842 44.006 42.059 0.175 0.000 1.330 331 L HN 0.327 nan 8.230 nan 0.000 0.410 332 L N 2.095 123.545 121.223 0.378 0.000 2.426 332 L HA 0.220 4.658 4.340 0.163 0.000 0.271 332 L C 0.415 177.392 176.870 0.178 0.000 1.169 332 L CA 0.013 55.016 54.840 0.272 0.000 0.836 332 L CB 0.624 42.778 42.059 0.158 0.000 1.112 332 L HN 0.645 nan 8.230 nan 0.000 0.465 333 N N 0.817 119.598 118.700 0.135 0.000 2.317 333 N HA -0.038 4.800 4.740 0.163 0.000 0.245 333 N C 0.328 175.877 175.510 0.065 0.000 1.294 333 N CA -0.638 52.466 53.050 0.091 0.000 0.924 333 N CB 0.617 39.146 38.487 0.070 0.000 1.186 333 N HN 0.557 nan 8.380 nan 0.000 0.495 334 D N 0.298 120.729 120.400 0.052 0.000 2.265 334 D HA -0.164 4.574 4.640 0.163 0.000 0.208 334 D C 0.975 177.292 176.300 0.030 0.000 0.977 334 D CA 1.082 55.106 54.000 0.040 0.000 0.871 334 D CB -0.350 40.470 40.800 0.034 0.000 0.925 334 D HN 0.587 nan 8.370 nan 0.000 0.485 335 D N -0.286 120.129 120.400 0.024 0.000 2.371 335 D HA -0.008 4.729 4.640 0.163 0.000 0.221 335 D C 1.537 177.839 176.300 0.003 0.000 0.986 335 D CA 0.877 54.884 54.000 0.011 0.000 0.899 335 D CB -0.754 40.050 40.800 0.006 0.000 0.902 335 D HN 0.159 nan 8.370 nan 0.000 0.530 336 G N 0.484 109.290 108.800 0.010 0.000 2.321 336 G HA2 -0.379 3.679 3.960 0.163 0.000 0.287 336 G HA3 -0.379 3.679 3.960 0.163 0.000 0.287 336 G C 0.996 175.875 174.900 -0.035 0.000 1.018 336 G CA 1.015 46.116 45.100 0.002 0.000 0.855 336 G HN 0.474 nan 8.290 nan 0.000 0.507 337 K N -1.149 119.219 120.400 -0.053 0.000 2.550 337 K HA 0.249 4.667 4.320 0.163 0.000 0.205 337 K C 1.336 177.843 176.600 -0.154 0.000 1.429 337 K CA 1.395 57.626 56.287 -0.093 0.000 0.997 337 K CB 0.565 33.030 32.500 -0.059 0.000 1.328 337 K HN 0.625 nan 8.250 nan 0.000 0.546 338 T N -2.405 112.084 114.554 -0.109 0.000 2.926 338 T HA 0.487 4.934 4.350 0.163 0.000 0.289 338 T C -0.884 173.802 174.700 -0.024 0.000 1.054 338 T CA -0.837 61.196 62.100 -0.112 0.000 1.015 338 T CB 1.122 69.975 68.868 -0.024 0.000 1.167 338 T HN -0.039 nan 8.240 nan 0.000 0.526 339 W N 1.286 122.597 121.300 0.019 0.000 2.438 339 W HA 0.386 5.141 4.660 0.158 0.000 0.324 339 W C 1.570 178.092 176.519 0.005 0.000 1.119 339 W CA -1.108 56.257 57.345 0.034 0.000 1.221 339 W CB 1.070 30.559 29.460 0.048 0.000 1.253 339 W HN 0.932 nan 8.180 nan 0.000 0.555 340 Q N 0.858 120.829 119.800 0.284 0.000 2.135 340 Q HA -0.191 4.247 4.340 0.163 0.000 0.204 340 Q C 0.372 176.399 176.000 0.045 0.000 0.981 340 Q CA 1.278 57.164 55.803 0.138 0.000 0.856 340 Q CB 0.216 29.033 28.738 0.132 0.000 0.902 340 Q HN 0.291 nan 8.270 nan 0.000 0.425 341 Q N -0.460 119.328 119.800 -0.020 0.000 2.342 341 Q HA 0.217 4.655 4.340 0.163 0.000 0.267 341 Q C -2.064 173.742 176.000 -0.324 0.000 1.038 341 Q CA -1.990 53.645 55.803 -0.281 0.000 0.832 341 Q CB 1.351 29.692 28.738 -0.661 0.000 1.323 341 Q HN 0.012 nan 8.270 nan 0.000 0.448 342 P HA 0.039 nan 4.420 nan 0.000 0.257 342 P C 0.878 177.996 177.300 -0.304 0.000 1.325 342 P CA 0.264 63.263 63.100 -0.169 0.000 0.850 342 P CB 0.175 31.924 31.700 0.083 0.000 1.324 343 G N 1.198 109.516 108.800 -0.803 0.000 2.469 343 G HA2 -0.267 3.790 3.960 0.163 0.000 0.219 343 G HA3 -0.267 3.790 3.960 0.163 0.000 0.219 343 G C 1.641 176.382 174.900 -0.264 0.000 1.150 343 G CA 0.828 45.435 45.100 -0.822 0.000 0.763 343 G HN 0.253 nan 8.290 nan 0.000 0.561 344 S N 0.955 116.551 115.700 -0.173 0.000 2.383 344 S HA 0.040 4.608 4.470 0.163 0.000 0.227 344 S C 2.744 177.240 174.600 -0.174 0.000 1.026 344 S CA 1.133 59.351 58.200 0.029 0.000 0.981 344 S CB -0.295 63.012 63.200 0.179 0.000 0.818 344 S HN 0.609 nan 8.310 nan 0.000 0.472 345 A N 1.584 124.371 122.820 -0.055 0.000 1.898 345 A HA 0.018 4.436 4.320 0.163 0.000 0.216 345 A C 2.046 179.621 177.584 -0.015 0.000 1.181 345 A CA 0.975 52.991 52.037 -0.035 0.000 0.620 345 A CB -0.660 18.355 19.000 0.026 0.000 0.819 345 A HN 0.460 nan 8.150 nan 0.000 0.442 346 I N -0.347 120.243 120.570 0.034 0.000 2.127 346 I HA -0.292 3.976 4.170 0.163 0.000 0.241 346 I C 2.451 178.633 176.117 0.107 0.000 1.075 346 I CA 1.367 62.732 61.300 0.108 0.000 1.334 346 I CB -0.482 37.577 38.000 0.098 0.000 1.040 346 I HN 0.283 nan 8.210 nan 0.000 0.405 347 L N 0.525 121.784 121.223 0.060 0.000 2.042 347 L HA -0.284 4.154 4.340 0.163 0.000 0.210 347 L C 2.434 179.370 176.870 0.112 0.000 1.076 347 L CA 1.873 56.804 54.840 0.152 0.000 0.749 347 L CB -0.798 41.391 42.059 0.218 0.000 0.893 347 L HN 0.433 nan 8.230 nan 0.000 0.432 348 N N -0.213 118.334 118.700 -0.256 0.000 2.058 348 N HA -0.179 4.658 4.740 0.163 0.000 0.191 348 N C 1.845 177.358 175.510 0.006 0.000 1.037 348 N CA 1.531 54.406 53.050 -0.291 0.000 0.848 348 N CB 0.130 38.296 38.487 -0.535 0.000 1.021 348 N HN 0.054 nan 8.380 nan 0.000 0.422 349 V N 0.086 120.024 119.914 0.039 0.000 2.295 349 V HA -0.204 4.014 4.120 0.163 0.000 0.246 349 V C 1.937 178.111 176.094 0.133 0.000 1.049 349 V CA 1.892 64.241 62.300 0.081 0.000 1.024 349 V CB -0.882 30.995 31.823 0.090 0.000 0.648 349 V HN 0.531 nan 8.190 nan 0.000 0.447 350 W N 0.393 121.699 121.300 0.010 0.000 2.353 350 W HA -0.218 4.538 4.660 0.161 0.000 0.319 350 W C 2.214 178.719 176.519 -0.023 0.000 1.207 350 W CA 1.839 59.191 57.345 0.013 0.000 1.291 350 W CB -0.571 28.906 29.460 0.028 0.000 1.159 350 W HN 0.181 nan 8.180 nan 0.000 0.478 351 L N 0.955 122.251 121.223 0.121 0.000 2.013 351 L HA -0.239 4.199 4.340 0.163 0.000 0.212 351 L C 2.386 179.130 176.870 -0.211 0.000 1.073 351 L CA 2.877 57.609 54.840 -0.180 0.000 0.753 351 L CB -1.496 40.647 42.059 0.140 0.000 0.890 351 L HN 0.037 nan 8.230 nan 0.000 0.432 352 T N -1.593 112.927 114.554 -0.057 0.000 2.720 352 T HA -0.221 4.226 4.350 0.163 0.000 0.268 352 T C 2.099 176.730 174.700 -0.115 0.000 1.037 352 T CA 1.726 63.800 62.100 -0.043 0.000 1.144 352 T CB -0.410 68.463 68.868 0.008 0.000 0.864 352 T HN 0.454 nan 8.240 nan 0.000 0.444 353 S N 0.162 115.766 115.700 -0.161 0.000 2.368 353 S HA -0.054 4.513 4.470 0.163 0.000 0.224 353 S C 2.136 176.567 174.600 -0.281 0.000 1.029 353 S CA 0.797 58.889 58.200 -0.180 0.000 0.988 353 S CB -0.308 62.807 63.200 -0.141 0.000 0.838 353 S HN 0.221 nan 8.310 nan 0.000 0.462 354 M N 1.009 120.308 119.600 -0.503 0.000 2.117 354 M HA -0.021 4.556 4.480 0.163 0.000 0.262 354 M C 2.131 178.216 176.300 -0.358 0.000 1.065 354 M CA 1.324 56.294 55.300 -0.550 0.000 1.114 354 M CB -1.498 30.522 32.600 -0.966 0.000 1.361 354 M HN 0.360 nan 8.290 nan 0.000 0.408 355 L N -0.371 120.683 121.223 -0.281 0.000 2.046 355 L HA -0.214 4.223 4.340 0.163 0.000 0.208 355 L C 2.576 179.372 176.870 -0.125 0.000 1.077 355 L CA 1.235 55.977 54.840 -0.163 0.000 0.747 355 L CB -0.718 41.301 42.059 -0.067 0.000 0.896 355 L HN 0.316 nan 8.230 nan 0.000 0.432 356 K N 0.407 120.739 120.400 -0.114 0.000 2.147 356 K HA -0.160 4.257 4.320 0.163 0.000 0.205 356 K C 2.252 178.791 176.600 -0.101 0.000 1.049 356 K CA 1.243 57.481 56.287 -0.081 0.000 0.936 356 K CB 0.096 32.556 32.500 -0.068 0.000 0.722 356 K HN 0.215 nan 8.250 nan 0.000 0.446 357 R N -0.309 120.106 120.500 -0.141 0.000 2.161 357 R HA -0.028 4.410 4.340 0.163 0.000 0.213 357 R C 2.069 178.256 176.300 -0.189 0.000 1.055 357 R CA 1.592 57.609 56.100 -0.138 0.000 0.996 357 R CB 0.086 30.306 30.300 -0.133 0.000 0.901 357 R HN 0.424 nan 8.270 nan 0.000 0.456 358 T N -2.325 112.072 114.554 -0.262 0.000 3.507 358 T HA 0.067 4.514 4.350 0.163 0.000 0.197 358 T C 1.883 176.436 174.700 -0.245 0.000 0.847 358 T CA 0.208 62.091 62.100 -0.362 0.000 1.531 358 T CB -0.725 67.782 68.868 -0.600 0.000 1.834 358 T HN -0.144 nan 8.240 nan 0.000 0.433 359 V N 2.115 121.898 119.914 -0.217 0.000 2.282 359 V HA -0.155 4.062 4.120 0.163 0.000 0.249 359 V C 2.977 179.011 176.094 -0.101 0.000 1.057 359 V CA 1.776 63.975 62.300 -0.168 0.000 1.032 359 V CB -1.099 30.645 31.823 -0.131 0.000 0.645 359 V HN 0.449 nan 8.190 nan 0.000 0.447 360 V N 0.312 120.199 119.914 -0.045 0.000 2.407 360 V HA -0.227 3.991 4.120 0.163 0.000 0.248 360 V C 2.676 178.749 176.094 -0.035 0.000 1.055 360 V CA 1.917 64.218 62.300 0.003 0.000 1.049 360 V CB -1.083 30.744 31.823 0.006 0.000 0.662 360 V HN 0.572 nan 8.190 nan 0.000 0.455 361 A N -0.314 122.464 122.820 -0.070 0.000 2.015 361 A HA 0.068 4.485 4.320 0.163 0.000 0.219 361 A C 2.218 179.762 177.584 -0.066 0.000 1.163 361 A CA 1.664 53.661 52.037 -0.068 0.000 0.646 361 A CB -0.398 18.554 19.000 -0.081 0.000 0.806 361 A HN 0.568 nan 8.150 nan 0.000 0.448 362 A N -1.030 121.740 122.820 -0.084 0.000 2.195 362 A HA 0.474 4.891 4.320 0.163 0.000 0.210 362 A C 0.543 178.084 177.584 -0.071 0.000 1.165 362 A CA 0.254 52.242 52.037 -0.081 0.000 0.806 362 A CB 0.031 18.968 19.000 -0.105 0.000 0.847 362 A HN 0.228 nan 8.150 nan 0.000 0.482 363 V N 2.858 122.738 119.914 -0.056 0.000 2.435 363 V HA 0.311 4.529 4.120 0.163 0.000 0.290 363 V C -2.319 173.772 176.094 -0.005 0.000 1.030 363 V CA -1.948 60.336 62.300 -0.028 0.000 0.881 363 V CB 1.574 33.411 31.823 0.024 0.000 0.983 363 V HN 0.272 nan 8.190 nan 0.000 0.445 364 P HA 0.203 nan 4.420 nan 0.000 0.271 364 P C -0.420 176.886 177.300 0.011 0.000 1.218 364 P CA -0.308 62.805 63.100 0.021 0.000 0.780 364 P CB 0.652 32.383 31.700 0.051 0.000 0.901 365 M N 3.892 123.450 119.600 -0.071 0.000 2.245 365 M HA 0.137 4.714 4.480 0.163 0.000 0.330 365 M C -1.121 174.978 176.300 -0.336 0.000 1.098 365 M CA -1.087 54.099 55.300 -0.188 0.000 1.172 365 M CB 0.034 32.546 32.600 -0.146 0.000 1.467 365 M HN 0.295 nan 8.290 nan 0.000 0.454 366 P HA 0.114 nan 4.420 nan 0.000 0.258 366 P C 0.232 177.067 177.300 -0.776 0.000 1.416 366 P CA 0.423 63.184 63.100 -0.565 0.000 0.927 366 P CB -0.086 31.314 31.700 -0.500 0.000 1.444 367 F N 1.905 121.490 119.950 -0.607 0.000 2.407 367 F HA -0.090 4.533 4.527 0.161 0.000 0.299 367 F C 2.138 177.517 175.800 -0.701 0.000 1.097 367 F CA 0.961 58.274 58.000 -1.146 0.000 1.422 367 F CB -0.894 37.495 39.000 -1.017 0.000 1.067 367 F HN 0.017 nan 8.300 nan 0.000 0.539 368 D N 0.753 121.040 120.400 -0.188 0.000 2.158 368 D HA -0.217 4.521 4.640 0.163 0.000 0.197 368 D C 1.635 177.935 176.300 0.000 0.000 0.995 368 D CA 1.141 55.137 54.000 -0.006 0.000 0.846 368 D CB -0.540 40.244 40.800 -0.025 0.000 0.941 368 D HN 0.173 nan 8.370 nan 0.000 0.456 369 K N 0.155 120.490 120.400 -0.109 0.000 2.113 369 K HA -0.156 4.262 4.320 0.163 0.000 0.208 369 K C 1.947 178.606 176.600 0.098 0.000 1.047 369 K CA 0.931 57.215 56.287 -0.004 0.000 0.928 369 K CB -0.538 31.962 32.500 -0.001 0.000 0.716 369 K HN 0.379 nan 8.250 nan 0.000 0.446 370 W N 0.084 121.246 121.300 -0.229 0.000 2.480 370 W HA -0.147 4.617 4.660 0.174 0.000 0.257 370 W C 0.971 177.162 176.519 -0.546 0.000 1.235 370 W CA 0.604 57.683 57.345 -0.444 0.000 1.218 370 W CB -0.866 28.069 29.460 -0.875 0.000 1.131 370 W HN 0.165 nan 8.180 nan 0.000 0.606 371 Y N -0.672 119.775 120.300 0.245 0.000 2.641 371 Y HA 0.090 4.738 4.550 0.163 0.000 0.248 371 Y C 2.057 178.010 175.900 0.089 0.000 1.170 371 Y CA 0.252 58.447 58.100 0.158 0.000 1.201 371 Y CB -0.543 37.985 38.460 0.114 0.000 1.232 371 Y HN -0.108 nan 8.280 nan 0.000 0.537 372 S N -0.606 115.192 115.700 0.163 0.000 2.470 372 S HA 0.324 4.892 4.470 0.163 0.000 0.222 372 S C 1.263 175.918 174.600 0.091 0.000 1.024 372 S CA 0.082 58.343 58.200 0.102 0.000 0.931 372 S CB -0.209 63.032 63.200 0.070 0.000 0.791 372 S HN 0.189 nan 8.310 nan 0.000 0.513 373 A N 2.323 125.206 122.820 0.104 0.000 2.540 373 A HA 0.464 4.882 4.320 0.163 0.000 0.239 373 A C 1.376 179.030 177.584 0.117 0.000 1.061 373 A CA 0.218 52.316 52.037 0.102 0.000 0.758 373 A CB 0.118 19.173 19.000 0.092 0.000 0.991 373 A HN 0.650 nan 8.150 nan 0.000 0.502 374 S N 1.838 117.625 115.700 0.146 0.000 2.501 374 S HA 0.373 4.941 4.470 0.163 0.000 0.220 374 S C 1.395 176.114 174.600 0.199 0.000 0.997 374 S CA 0.879 59.207 58.200 0.213 0.000 0.919 374 S CB 0.030 63.410 63.200 0.300 0.000 0.778 374 S HN 2.539 nan 8.310 nan 0.000 0.523 375 G N 0.090 108.959 108.800 0.116 0.000 2.176 375 G HA2 -0.263 3.795 3.960 0.163 0.000 0.232 375 G HA3 -0.263 3.795 3.960 0.163 0.000 0.232 375 G C 0.335 175.165 174.900 -0.117 0.000 0.986 375 G CA 0.305 45.388 45.100 -0.028 0.000 0.643 375 G HN 0.563 nan 8.290 nan 0.000 0.522 376 Y N 0.869 121.220 120.300 0.085 0.000 2.458 376 Y HA 0.421 5.072 4.550 0.169 0.000 0.254 376 Y C 1.356 177.293 175.900 0.062 0.000 1.120 376 Y CA 0.097 58.252 58.100 0.093 0.000 1.282 376 Y CB 0.377 38.915 38.460 0.130 0.000 1.109 376 Y HN 0.251 nan 8.280 nan 0.000 0.526 377 E N 0.908 121.215 120.200 0.178 0.000 2.534 377 E HA 0.163 4.611 4.350 0.163 0.000 0.264 377 E C 0.403 177.044 176.600 0.068 0.000 0.981 377 E CA 0.741 57.208 56.400 0.111 0.000 0.948 377 E CB 0.438 30.189 29.700 0.086 0.000 0.934 377 E HN 0.079 nan 8.360 nan 0.000 0.459 378 T N 0.426 115.010 114.554 0.050 0.000 2.733 378 T HA 0.483 4.930 4.350 0.163 0.000 0.312 378 T C -0.823 173.887 174.700 0.016 0.000 1.590 378 T CA -0.187 61.922 62.100 0.016 0.000 1.005 378 T CB 0.708 69.564 68.868 -0.020 0.000 1.528 378 T HN 0.527 nan 8.240 nan 0.000 0.496 379 T N 0.101 114.660 114.554 0.009 0.000 2.889 379 T HA 0.463 4.910 4.350 0.163 0.000 0.278 379 T C 1.199 175.900 174.700 0.001 0.000 0.995 379 T CA -0.407 61.701 62.100 0.014 0.000 0.966 379 T CB 0.965 69.850 68.868 0.029 0.000 1.237 379 T HN 0.660 nan 8.240 nan 0.000 0.591 380 Q N -0.136 119.668 119.800 0.006 0.000 2.170 380 Q HA -0.097 4.340 4.340 0.163 0.000 0.203 380 Q C 1.469 177.477 176.000 0.013 0.000 0.976 380 Q CA 1.488 57.288 55.803 -0.004 0.000 0.858 380 Q CB -0.100 28.635 28.738 -0.006 0.000 0.907 380 Q HN 0.608 nan 8.270 nan 0.000 0.433 381 D N -0.484 119.945 120.400 0.048 0.000 2.363 381 D HA 0.071 4.808 4.640 0.163 0.000 0.220 381 D C 0.744 177.074 176.300 0.050 0.000 0.994 381 D CA 1.036 55.097 54.000 0.102 0.000 0.890 381 D CB 0.294 41.171 40.800 0.127 0.000 0.906 381 D HN 0.313 nan 8.370 nan 0.000 0.530 382 G N 0.924 109.723 108.800 -0.002 0.000 2.710 382 G HA2 -0.182 3.876 3.960 0.163 0.000 0.668 382 G HA3 -0.182 3.876 3.960 0.163 0.000 0.668 382 G C -2.726 172.128 174.900 -0.076 0.000 1.320 382 G CA -1.167 43.892 45.100 -0.069 0.000 0.860 382 G HN -0.077 nan 8.290 nan 0.000 0.538 383 P HA 0.173 nan 4.420 nan 0.000 0.265 383 P C 1.302 178.681 177.300 0.133 0.000 1.187 383 P CA 0.919 63.966 63.100 -0.089 0.000 0.766 383 P CB 0.487 31.996 31.700 -0.320 0.000 0.820 384 T N -0.308 114.337 114.554 0.152 0.000 3.113 384 T HA 0.292 4.740 4.350 0.163 0.000 0.256 384 T C 0.883 175.731 174.700 0.246 0.000 1.131 384 T CA 0.583 62.797 62.100 0.190 0.000 1.074 384 T CB -0.295 68.659 68.868 0.142 0.000 0.944 384 T HN 0.504 nan 8.240 nan 0.000 0.516 385 G N 1.031 110.023 108.800 0.320 0.000 2.753 385 G HA2 0.498 4.555 3.960 0.163 0.000 0.303 385 G HA3 0.498 4.555 3.960 0.163 0.000 0.303 385 G C -0.699 174.474 174.900 0.454 0.000 1.242 385 G CA -0.231 45.019 45.100 0.249 0.000 0.810 385 G HN 0.481 nan 8.290 nan 0.000 0.515 386 S N -0.919 114.964 115.700 0.306 0.000 2.600 386 S HA 0.585 5.152 4.470 0.163 0.000 0.265 386 S C -0.275 174.498 174.600 0.288 0.000 1.325 386 S CA -0.174 58.269 58.200 0.404 0.000 1.002 386 S CB 1.053 64.449 63.200 0.326 0.000 0.921 386 S HN 0.509 nan 8.310 nan 0.000 0.554 387 L N 2.579 123.973 121.223 0.285 0.000 2.334 387 L HA 0.659 5.096 4.340 0.163 0.000 0.275 387 L C 0.173 176.993 176.870 -0.085 0.000 1.036 387 L CA 0.033 54.925 54.840 0.088 0.000 0.807 387 L CB 1.404 43.536 42.059 0.121 0.000 1.231 387 L HN 0.940 nan 8.230 nan 0.000 0.438 388 N N 1.391 119.995 118.700 -0.160 0.000 2.732 388 N HA 0.452 5.290 4.740 0.163 0.000 0.259 388 N C -1.175 174.205 175.510 -0.217 0.000 1.402 388 N CA -0.593 52.302 53.050 -0.258 0.000 0.829 388 N CB 1.546 39.888 38.487 -0.240 0.000 1.495 388 N HN 0.386 nan 8.380 nan 0.000 0.511 389 I N 1.463 121.902 120.570 -0.219 0.000 2.533 389 I HA 0.082 4.350 4.170 0.163 0.000 0.284 389 I C 1.138 177.204 176.117 -0.085 0.000 1.109 389 I CA -0.213 61.011 61.300 -0.128 0.000 1.412 389 I CB 0.606 38.523 38.000 -0.139 0.000 1.396 389 I HN 0.483 nan 8.210 nan 0.000 0.543 390 S N 5.106 120.802 115.700 -0.007 0.000 2.593 390 S HA 0.078 4.646 4.470 0.163 0.000 0.269 390 S C 1.088 175.725 174.600 0.062 0.000 1.334 390 S CA -0.694 57.521 58.200 0.025 0.000 1.015 390 S CB 1.690 64.935 63.200 0.076 0.000 0.912 390 S HN 0.540 nan 8.310 nan 0.000 0.541 391 V N 3.280 123.240 119.914 0.076 0.000 2.332 391 V HA -0.044 4.174 4.120 0.163 0.000 0.248 391 V C 2.276 178.520 176.094 0.250 0.000 1.055 391 V CA 2.764 65.151 62.300 0.146 0.000 1.038 391 V CB -1.499 30.442 31.823 0.197 0.000 0.651 391 V HN 1.090 nan 8.190 nan 0.000 0.450 392 G N -1.024 107.949 108.800 0.288 0.000 2.418 392 G HA2 -0.208 3.849 3.960 0.163 0.000 0.217 392 G HA3 -0.208 3.849 3.960 0.163 0.000 0.217 392 G C 1.793 176.811 174.900 0.197 0.000 1.158 392 G CA 1.017 46.285 45.100 0.279 0.000 0.771 392 G HN 0.763 nan 8.290 nan 0.000 0.545 393 A N 0.884 123.830 122.820 0.210 0.000 1.908 393 A HA -0.049 4.368 4.320 0.163 0.000 0.218 393 A C 2.312 180.119 177.584 0.372 0.000 1.181 393 A CA 2.057 54.290 52.037 0.326 0.000 0.627 393 A CB -0.380 18.826 19.000 0.343 0.000 0.818 393 A HN 0.390 nan 8.150 nan 0.000 0.445 394 K N -0.570 119.961 120.400 0.218 0.000 2.057 394 K HA -0.026 4.392 4.320 0.163 0.000 0.207 394 K C 1.809 178.541 176.600 0.220 0.000 1.049 394 K CA 1.453 57.846 56.287 0.177 0.000 0.931 394 K CB -0.341 32.204 32.500 0.075 0.000 0.714 394 K HN 0.545 nan 8.250 nan 0.000 0.440 395 I N 0.879 121.554 120.570 0.175 0.000 2.179 395 I HA -0.269 3.998 4.170 0.163 0.000 0.242 395 I C 2.313 178.520 176.117 0.149 0.000 1.088 395 I CA 0.660 62.031 61.300 0.118 0.000 1.357 395 I CB -0.214 37.802 38.000 0.027 0.000 1.051 395 I HN 0.111 nan 8.210 nan 0.000 0.409 396 L N 0.268 121.606 121.223 0.191 0.000 2.042 396 L HA -0.283 4.155 4.340 0.163 0.000 0.210 396 L C 2.487 179.594 176.870 0.396 0.000 1.076 396 L CA 1.911 56.883 54.840 0.220 0.000 0.749 396 L CB -0.987 41.176 42.059 0.173 0.000 0.893 396 L HN 0.227 nan 8.230 nan 0.000 0.432 397 Y N 0.599 121.113 120.300 0.357 0.000 2.165 397 Y HA -0.259 4.391 4.550 0.166 0.000 0.286 397 Y C 2.439 178.437 175.900 0.163 0.000 1.155 397 Y CA 2.158 60.409 58.100 0.252 0.000 1.164 397 Y CB -0.132 38.352 38.460 0.038 0.000 0.978 397 Y HN 0.322 nan 8.280 nan 0.000 0.513 398 E N 0.070 120.353 120.200 0.137 0.000 2.110 398 E HA -0.203 4.244 4.350 0.163 0.000 0.193 398 E C 2.410 179.017 176.600 0.011 0.000 0.988 398 E CA 1.132 57.548 56.400 0.027 0.000 0.804 398 E CB -0.698 29.053 29.700 0.086 0.000 0.745 398 E HN 0.578 nan 8.360 nan 0.000 0.458 399 A N 1.331 124.209 122.820 0.097 0.000 1.898 399 A HA -0.126 4.292 4.320 0.163 0.000 0.216 399 A C 2.480 180.177 177.584 0.187 0.000 1.181 399 A CA 1.734 53.871 52.037 0.166 0.000 0.620 399 A CB -0.678 18.455 19.000 0.222 0.000 0.819 399 A HN 0.214 nan 8.150 nan 0.000 0.442 400 V N -3.108 116.916 119.914 0.184 0.000 3.217 400 V HA -0.081 4.137 4.120 0.163 0.000 0.264 400 V C 1.677 177.747 176.094 -0.039 0.000 1.135 400 V CA 1.614 63.993 62.300 0.131 0.000 1.142 400 V CB -0.624 31.364 31.823 0.275 0.000 0.754 400 V HN 0.438 nan 8.190 nan 0.000 0.484 401 Q N 0.975 120.685 119.800 -0.150 0.000 2.432 401 Q HA 0.214 4.652 4.340 0.163 0.000 0.205 401 Q C 1.753 177.700 176.000 -0.089 0.000 0.945 401 Q CA 0.941 56.626 55.803 -0.197 0.000 0.924 401 Q CB 0.087 28.637 28.738 -0.313 0.000 1.016 401 Q HN 0.898 nan 8.270 nan 0.000 0.503 402 G N 1.780 110.553 108.800 -0.044 0.000 2.622 402 G HA2 -0.378 3.680 3.960 0.163 0.000 0.307 402 G HA3 -0.378 3.680 3.960 0.163 0.000 0.307 402 G C 0.554 175.443 174.900 -0.019 0.000 1.226 402 G CA 0.487 45.573 45.100 -0.023 0.000 0.997 402 G HN 0.336 nan 8.290 nan 0.000 0.551 403 D N 0.687 121.077 120.400 -0.017 0.000 2.264 403 D HA 0.024 4.762 4.640 0.163 0.000 0.208 403 D C 2.414 178.707 176.300 -0.012 0.000 0.966 403 D CA 1.097 55.091 54.000 -0.010 0.000 0.864 403 D CB -0.143 40.652 40.800 -0.008 0.000 0.933 403 D HN 0.541 nan 8.370 nan 0.000 0.499 404 K N 0.301 120.687 120.400 -0.024 0.000 2.280 404 K HA -0.047 4.371 4.320 0.163 0.000 0.202 404 K C 0.925 177.514 176.600 -0.017 0.000 1.047 404 K CA 0.236 56.510 56.287 -0.022 0.000 0.942 404 K CB 0.047 32.525 32.500 -0.037 0.000 0.739 404 K HN -0.059 nan 8.250 nan 0.000 0.457 405 S N 1.347 117.034 115.700 -0.023 0.000 2.513 405 S HA 0.160 4.727 4.470 0.163 0.000 0.276 405 S C -1.684 172.925 174.600 0.015 0.000 1.254 405 S CA -1.591 56.607 58.200 -0.004 0.000 1.053 405 S CB 1.057 64.250 63.200 -0.011 0.000 0.958 405 S HN 0.010 nan 8.310 nan 0.000 0.491 406 P HA 0.202 nan 4.420 nan 0.000 0.249 406 P C -0.351 176.970 177.300 0.034 0.000 1.229 406 P CA 0.002 63.121 63.100 0.031 0.000 0.788 406 P CB -0.026 31.697 31.700 0.039 0.000 1.072 407 I N 2.503 123.095 120.570 0.036 0.000 2.297 407 I HA 0.299 4.567 4.170 0.163 0.000 0.291 407 I C -2.329 173.804 176.117 0.027 0.000 1.033 407 I CA -3.538 57.783 61.300 0.036 0.000 1.253 407 I CB 0.467 38.494 38.000 0.045 0.000 1.396 407 I HN -0.226 nan 8.210 nan 0.000 0.476 408 P HA 0.020 nan 4.420 nan 0.000 0.263 408 P C -0.275 177.035 177.300 0.016 0.000 1.195 408 P CA -0.112 62.999 63.100 0.018 0.000 0.762 408 P CB 0.344 32.053 31.700 0.015 0.000 0.799 409 Q N 2.829 122.640 119.800 0.018 0.000 3.027 409 Q HA 0.168 4.606 4.340 0.163 0.000 0.260 409 Q C 1.453 177.460 176.000 0.011 0.000 1.379 409 Q CA -0.180 55.634 55.803 0.018 0.000 1.038 409 Q CB -0.007 28.752 28.738 0.034 0.000 1.578 409 Q HN 0.487 nan 8.270 nan 0.000 0.571 410 A N 1.517 124.339 122.820 0.003 0.000 1.927 410 A HA -0.136 4.282 4.320 0.163 0.000 0.220 410 A C 1.126 178.708 177.584 -0.004 0.000 1.185 410 A CA 1.855 53.891 52.037 -0.002 0.000 0.639 410 A CB -0.105 18.890 19.000 -0.008 0.000 0.820 410 A HN 0.428 nan 8.150 nan 0.000 0.451 411 V N -2.699 117.209 119.914 -0.010 0.000 2.656 411 V HA 0.589 4.806 4.120 0.163 0.000 0.307 411 V C -0.962 175.131 176.094 -0.001 0.000 1.051 411 V CA -1.104 61.190 62.300 -0.011 0.000 0.893 411 V CB 1.746 33.551 31.823 -0.030 0.000 0.999 411 V HN 0.206 nan 8.190 nan 0.000 0.426 412 D N 3.121 123.532 120.400 0.018 0.000 2.338 412 D HA 0.241 4.978 4.640 0.163 0.000 0.255 412 D C 1.023 177.335 176.300 0.020 0.000 1.237 412 D CA 0.036 54.070 54.000 0.057 0.000 0.883 412 D CB 1.051 41.900 40.800 0.081 0.000 1.087 412 D HN 0.633 nan 8.370 nan 0.000 0.485 413 L N 3.047 124.253 121.223 -0.028 0.000 2.456 413 L HA -0.092 4.345 4.340 0.163 0.000 0.224 413 L C 1.134 177.780 176.870 -0.373 0.000 1.148 413 L CA 0.550 55.256 54.840 -0.224 0.000 0.825 413 L CB -0.286 41.568 42.059 -0.342 0.000 0.937 413 L HN 0.443 nan 8.230 nan 0.000 0.450 414 F N -0.298 119.641 119.950 -0.018 0.000 2.695 414 F HA 0.340 4.965 4.527 0.163 0.000 0.303 414 F C 1.563 177.355 175.800 -0.013 0.000 1.091 414 F CA 0.080 58.071 58.000 -0.015 0.000 1.300 414 F CB -0.188 38.809 39.000 -0.005 0.000 1.071 414 F HN -0.001 nan 8.300 nan 0.000 0.578 415 A N 0.661 123.540 122.820 0.098 0.000 2.511 415 A HA 0.011 4.429 4.320 0.163 0.000 0.297 415 A C 1.823 179.449 177.584 0.070 0.000 1.476 415 A CA 1.044 53.115 52.037 0.057 0.000 0.757 415 A CB -1.877 17.136 19.000 0.021 0.000 1.072 415 A HN 1.414 nan 8.150 nan 0.000 0.413 416 G N -1.594 107.257 108.800 0.084 0.000 2.245 416 G HA2 -0.325 3.733 3.960 0.163 0.000 0.264 416 G HA3 -0.325 3.733 3.960 0.163 0.000 0.264 416 G C 0.267 175.202 174.900 0.057 0.000 0.985 416 G CA 1.110 46.245 45.100 0.058 0.000 0.625 416 G HN 1.123 nan 8.290 nan 0.000 0.536 417 K N 1.279 121.733 120.400 0.090 0.000 2.185 417 K HA 0.434 4.852 4.320 0.163 0.000 0.271 417 K C -2.396 174.225 176.600 0.034 0.000 1.013 417 K CA -1.714 54.616 56.287 0.073 0.000 0.943 417 K CB 0.760 33.322 32.500 0.103 0.000 0.998 417 K HN 0.023 nan 8.250 nan 0.000 0.468 418 P HA -0.027 nan 4.420 nan 0.000 0.265 418 P C 0.138 177.347 177.300 -0.151 0.000 1.193 418 P CA 0.164 63.220 63.100 -0.074 0.000 0.765 418 P CB 0.571 32.247 31.700 -0.041 0.000 0.823 419 Q N 1.853 121.436 119.800 -0.362 0.000 2.096 419 Q HA -0.283 4.154 4.340 0.163 0.000 0.204 419 Q C 2.013 177.885 176.000 -0.213 0.000 0.982 419 Q CA 1.599 57.007 55.803 -0.658 0.000 0.850 419 Q CB -0.183 28.052 28.738 -0.838 0.000 0.901 419 Q HN 0.603 nan 8.270 nan 0.000 0.422 420 Q N 1.079 120.811 119.800 -0.113 0.000 2.112 420 Q HA -0.268 4.169 4.340 0.163 0.000 0.206 420 Q C 1.977 177.998 176.000 0.036 0.000 0.987 420 Q CA 1.809 57.605 55.803 -0.013 0.000 0.858 420 Q CB -0.064 28.664 28.738 -0.016 0.000 0.905 420 Q HN 0.396 nan 8.270 nan 0.000 0.420 421 E N -0.671 119.542 120.200 0.022 0.000 2.077 421 E HA -0.177 4.271 4.350 0.163 0.000 0.193 421 E C 1.947 178.602 176.600 0.091 0.000 0.989 421 E CA 1.505 57.935 56.400 0.051 0.000 0.800 421 E CB 0.085 29.808 29.700 0.038 0.000 0.746 421 E HN 0.335 nan 8.360 nan 0.000 0.452 422 V N 0.646 120.634 119.914 0.124 0.000 2.358 422 V HA -0.220 3.998 4.120 0.163 0.000 0.246 422 V C 2.482 178.685 176.094 0.182 0.000 1.047 422 V CA 1.351 63.760 62.300 0.181 0.000 1.035 422 V CB -0.241 31.805 31.823 0.372 0.000 0.658 422 V HN 0.199 nan 8.190 nan 0.000 0.452 423 V N -0.148 119.907 119.914 0.236 0.000 2.343 423 V HA -0.262 3.956 4.120 0.163 0.000 0.247 423 V C 2.317 178.623 176.094 0.354 0.000 1.051 423 V CA 1.948 64.474 62.300 0.377 0.000 1.036 423 V CB -0.546 31.509 31.823 0.386 0.000 0.654 423 V HN 0.441 nan 8.190 nan 0.000 0.451 424 L N -0.035 121.313 121.223 0.207 0.000 2.083 424 L HA -0.148 4.290 4.340 0.163 0.000 0.209 424 L C 2.725 179.691 176.870 0.160 0.000 1.083 424 L CA 1.510 56.446 54.840 0.160 0.000 0.752 424 L CB -0.778 41.338 42.059 0.095 0.000 0.899 424 L HN 0.371 nan 8.230 nan 0.000 0.433 425 A N 0.004 122.905 122.820 0.135 0.000 1.933 425 A HA -0.151 4.267 4.320 0.163 0.000 0.218 425 A C 2.502 180.157 177.584 0.119 0.000 1.175 425 A CA 1.684 53.784 52.037 0.106 0.000 0.628 425 A CB -0.587 18.458 19.000 0.074 0.000 0.814 425 A HN 0.406 nan 8.150 nan 0.000 0.444 426 A N -0.504 122.393 122.820 0.127 0.000 1.930 426 A HA 0.060 4.478 4.320 0.163 0.000 0.217 426 A C 2.130 179.911 177.584 0.328 0.000 1.175 426 A CA 1.263 53.357 52.037 0.096 0.000 0.627 426 A CB -0.491 18.377 19.000 -0.221 0.000 0.815 426 A HN 0.457 nan 8.150 nan 0.000 0.443 427 L N -0.817 120.666 121.223 0.433 0.000 2.093 427 L HA -0.186 4.251 4.340 0.163 0.000 0.208 427 L C 2.628 179.673 176.870 0.292 0.000 1.085 427 L CA 1.738 56.807 54.840 0.381 0.000 0.755 427 L CB -0.337 41.865 42.059 0.238 0.000 0.904 427 L HN 0.608 nan 8.230 nan 0.000 0.435 428 E N 0.133 120.471 120.200 0.231 0.000 2.077 428 E HA -0.243 4.204 4.350 0.163 0.000 0.193 428 E C 1.577 178.315 176.600 0.229 0.000 0.989 428 E CA 1.448 57.981 56.400 0.221 0.000 0.800 428 E CB 0.150 29.942 29.700 0.155 0.000 0.746 428 E HN 0.427 nan 8.360 nan 0.000 0.452 429 D N -0.174 120.332 120.400 0.176 0.000 2.144 429 D HA -0.116 4.621 4.640 0.163 0.000 0.200 429 D C 1.917 178.308 176.300 0.153 0.000 0.978 429 D CA 1.449 55.526 54.000 0.128 0.000 0.833 429 D CB -0.424 40.423 40.800 0.079 0.000 0.961 429 D HN 0.197 nan 8.370 nan 0.000 0.470 430 T N 0.450 115.139 114.554 0.225 0.000 2.674 430 T HA -0.168 4.280 4.350 0.163 0.000 0.265 430 T C 1.644 176.511 174.700 0.279 0.000 1.039 430 T CA 0.883 63.132 62.100 0.247 0.000 1.150 430 T CB -0.400 68.664 68.868 0.325 0.000 0.864 430 T HN 0.385 nan 8.240 nan 0.000 0.427 431 W N 2.043 123.441 121.300 0.163 0.000 2.363 431 W HA -0.173 4.584 4.660 0.162 0.000 0.296 431 W C 2.146 178.751 176.519 0.143 0.000 1.212 431 W CA 1.657 59.115 57.345 0.188 0.000 1.260 431 W CB -0.154 29.396 29.460 0.149 0.000 1.131 431 W HN 0.284 nan 8.180 nan 0.000 0.530 432 E N 0.254 120.505 120.200 0.084 0.000 2.017 432 E HA -0.182 4.265 4.350 0.163 0.000 0.193 432 E C 2.176 178.682 176.600 -0.156 0.000 0.997 432 E CA 2.958 59.321 56.400 -0.062 0.000 0.804 432 E CB -0.762 28.968 29.700 0.050 0.000 0.757 432 E HN -0.023 nan 8.360 nan 0.000 0.448 433 T N 0.806 115.310 114.554 -0.083 0.000 2.652 433 T HA -0.131 4.316 4.350 0.163 0.000 0.267 433 T C 1.843 176.410 174.700 -0.221 0.000 1.039 433 T CA 1.607 63.635 62.100 -0.120 0.000 1.153 433 T CB -0.300 68.535 68.868 -0.055 0.000 0.863 433 T HN 0.109 nan 8.240 nan 0.000 0.428 434 L N 1.174 122.269 121.223 -0.214 0.000 2.072 434 L HA -0.049 4.389 4.340 0.163 0.000 0.205 434 L C 2.949 179.460 176.870 -0.599 0.000 1.079 434 L CA 1.395 56.007 54.840 -0.380 0.000 0.752 434 L CB -0.712 41.166 42.059 -0.301 0.000 0.906 434 L HN 0.373 nan 8.230 nan 0.000 0.436 435 S N -0.152 115.193 115.700 -0.592 0.000 2.399 435 S HA -0.248 4.320 4.470 0.163 0.000 0.231 435 S C 2.022 176.369 174.600 -0.422 0.000 1.022 435 S CA 1.184 58.996 58.200 -0.646 0.000 0.983 435 S CB -0.295 62.028 63.200 -1.462 0.000 0.803 435 S HN 0.346 nan 8.310 nan 0.000 0.480 436 K N 1.022 121.192 120.400 -0.384 0.000 2.288 436 K HA 0.027 4.445 4.320 0.163 0.000 0.201 436 K C 2.462 178.875 176.600 -0.312 0.000 1.048 436 K CA 0.743 56.866 56.287 -0.273 0.000 0.956 436 K CB -0.066 32.306 32.500 -0.213 0.000 0.746 436 K HN 0.524 nan 8.250 nan 0.000 0.461 437 R N -1.051 119.175 120.500 -0.457 0.000 2.128 437 R HA -0.020 4.417 4.340 0.163 0.000 0.211 437 R C 0.896 176.759 176.300 -0.729 0.000 1.067 437 R CA 0.781 56.504 56.100 -0.629 0.000 1.010 437 R CB 0.133 29.914 30.300 -0.865 0.000 0.922 437 R HN 0.123 nan 8.270 nan 0.000 0.457 438 Y N -0.305 119.687 120.300 -0.514 0.000 2.444 438 Y HA 0.426 5.073 4.550 0.162 0.000 0.249 438 Y C 0.769 176.542 175.900 -0.212 0.000 1.134 438 Y CA 0.354 58.130 58.100 -0.541 0.000 1.261 438 Y CB 1.299 38.990 38.460 -1.281 0.000 1.143 438 Y HN 0.361 nan 8.280 nan 0.000 0.523 439 G N 0.668 109.451 108.800 -0.028 0.000 2.655 439 G HA2 -0.271 3.787 3.960 0.163 0.000 0.680 439 G HA3 -0.271 3.787 3.960 0.163 0.000 0.680 439 G C -0.055 175.015 174.900 0.284 0.000 1.302 439 G CA -0.280 44.891 45.100 0.118 0.000 0.872 439 G HN 0.193 nan 8.290 nan 0.000 0.540 440 N N 0.255 119.103 118.700 0.247 0.000 2.336 440 N HA 0.076 4.913 4.740 0.163 0.000 0.189 440 N C 0.649 176.385 175.510 0.376 0.000 1.113 440 N CA 0.422 53.677 53.050 0.342 0.000 0.858 440 N CB 0.216 38.897 38.487 0.323 0.000 0.970 440 N HN 0.489 nan 8.380 nan 0.000 0.471 441 N N 0.674 119.538 118.700 0.274 0.000 2.558 441 N HA 0.092 4.930 4.740 0.163 0.000 0.233 441 N C 0.778 176.180 175.510 -0.179 0.000 1.038 441 N CA -0.096 53.006 53.050 0.087 0.000 0.934 441 N CB 0.631 39.173 38.487 0.092 0.000 1.175 441 N HN -0.224 nan 8.380 nan 0.000 0.512 442 V N 2.272 121.843 119.914 -0.572 0.000 2.392 442 V HA -0.255 3.962 4.120 0.163 0.000 0.249 442 V C 2.236 177.920 176.094 -0.683 0.000 1.059 442 V CA 2.261 63.739 62.300 -1.370 0.000 1.051 442 V CB -0.788 30.431 31.823 -1.006 0.000 0.658 442 V HN 0.813 nan 8.190 nan 0.000 0.455 443 S N 2.237 117.744 115.700 -0.321 0.000 2.469 443 S HA -0.178 4.389 4.470 0.163 0.000 0.238 443 S C 1.321 175.882 174.600 -0.066 0.000 0.998 443 S CA 1.483 59.586 58.200 -0.162 0.000 0.957 443 S CB -0.653 62.487 63.200 -0.101 0.000 0.764 443 S HN 0.846 nan 8.310 nan 0.000 0.514 444 N N -1.027 117.670 118.700 -0.005 0.000 2.234 444 N HA 0.141 4.979 4.740 0.163 0.000 0.227 444 N C -0.960 174.683 175.510 0.221 0.000 1.151 444 N CA -0.781 52.325 53.050 0.094 0.000 0.865 444 N CB -0.550 37.997 38.487 0.100 0.000 1.066 444 N HN 0.314 nan 8.380 nan 0.000 0.515 445 W N 1.817 123.070 121.300 -0.080 0.000 2.381 445 W HA 0.298 5.055 4.660 0.162 0.000 0.321 445 W C 0.180 176.556 176.519 -0.237 0.000 1.407 445 W CA -0.789 56.433 57.345 -0.204 0.000 1.274 445 W CB 0.308 29.590 29.460 -0.297 0.000 1.310 445 W HN -0.043 nan 8.180 nan 0.000 0.551 446 K N 2.946 123.306 120.400 -0.066 0.000 2.484 446 K HA 0.219 4.637 4.320 0.163 0.000 0.226 446 K C 0.220 176.729 176.600 -0.151 0.000 1.031 446 K CA -0.362 55.893 56.287 -0.052 0.000 1.026 446 K CB 0.749 33.261 32.500 0.021 0.000 1.412 446 K HN 0.320 nan 8.250 nan 0.000 0.492 447 T N -0.269 114.163 114.554 -0.203 0.000 2.904 447 T HA 0.314 4.762 4.350 0.163 0.000 0.290 447 T C -2.458 172.219 174.700 -0.038 0.000 1.018 447 T CA -2.204 59.792 62.100 -0.173 0.000 1.075 447 T CB 0.925 69.711 68.868 -0.137 0.000 0.986 447 T HN 0.072 nan 8.240 nan 0.000 0.523 448 P HA 0.371 nan 4.420 nan 0.000 0.267 448 P C -0.649 176.398 177.300 -0.421 0.000 1.205 448 P CA -0.221 62.786 63.100 -0.155 0.000 0.765 448 P CB 0.279 31.929 31.700 -0.084 0.000 0.828 449 A N 4.259 126.627 122.820 -0.754 0.000 2.264 449 A HA 0.619 5.036 4.320 0.163 0.000 0.304 449 A C 0.128 177.187 177.584 -0.875 0.000 1.100 449 A CA -0.661 50.368 52.037 -1.679 0.000 0.839 449 A CB 0.243 18.210 19.000 -1.720 0.000 1.121 449 A HN 0.466 nan 8.150 nan 0.000 0.496 450 M N 1.188 120.342 119.600 -0.742 0.000 2.249 450 M HA 0.474 5.052 4.480 0.163 0.000 0.351 450 M C 0.434 176.682 176.300 -0.086 0.000 1.180 450 M CA -0.012 55.156 55.300 -0.220 0.000 1.127 450 M CB 1.298 33.865 32.600 -0.055 0.000 1.546 450 M HN 0.787 nan 8.290 nan 0.000 0.461 451 A N 3.031 125.819 122.820 -0.054 0.000 2.263 451 A HA 0.921 5.338 4.320 0.163 0.000 0.318 451 A C -1.208 176.400 177.584 0.040 0.000 1.111 451 A CA -0.760 51.281 52.037 0.006 0.000 0.901 451 A CB 1.069 20.070 19.000 0.001 0.000 1.280 451 A HN 0.863 nan 8.150 nan 0.000 0.503 452 L N -0.482 120.736 121.223 -0.008 0.000 2.386 452 L HA 0.692 5.130 4.340 0.163 0.000 0.271 452 L C -0.958 175.804 176.870 -0.180 0.000 0.993 452 L CA -0.092 54.635 54.840 -0.188 0.000 0.819 452 L CB 2.459 44.242 42.059 -0.461 0.000 1.294 452 L HN 0.689 nan 8.230 nan 0.000 0.414 453 T N 3.913 118.304 114.554 -0.272 0.000 2.841 453 T HA 0.463 4.911 4.350 0.163 0.000 0.285 453 T C -0.804 173.713 174.700 -0.305 0.000 0.991 453 T CA -0.110 61.831 62.100 -0.266 0.000 0.966 453 T CB 0.703 69.468 68.868 -0.172 0.000 0.962 453 T HN 0.224 nan 8.240 nan 0.000 0.438 454 F N 3.436 123.259 119.950 -0.212 0.000 2.423 454 F HA 0.355 4.983 4.527 0.169 0.000 0.356 454 F C 1.314 177.056 175.800 -0.096 0.000 1.170 454 F CA -0.808 57.123 58.000 -0.114 0.000 1.163 454 F CB 0.156 39.094 39.000 -0.104 0.000 1.318 454 F HN 0.202 nan 8.300 nan 0.000 0.569 455 R N 1.389 121.915 120.500 0.043 0.000 2.539 455 R HA 0.411 4.849 4.340 0.163 0.000 0.275 455 R C 1.065 177.505 176.300 0.234 0.000 1.077 455 R CA 0.012 56.187 56.100 0.124 0.000 1.097 455 R CB 0.794 31.182 30.300 0.148 0.000 1.018 455 R HN 0.730 nan 8.270 nan 0.000 0.483 456 A N 2.562 125.492 122.820 0.183 0.000 2.123 456 A HA -0.005 4.413 4.320 0.163 0.000 0.214 456 A C 0.203 177.898 177.584 0.185 0.000 1.152 456 A CA 0.605 52.745 52.037 0.171 0.000 0.728 456 A CB -0.075 19.002 19.000 0.129 0.000 0.814 456 A HN 0.574 nan 8.150 nan 0.000 0.464 457 N N 1.522 120.351 118.700 0.215 0.000 2.456 457 N HA 0.272 5.110 4.740 0.163 0.000 0.288 457 N C -0.379 175.278 175.510 0.244 0.000 1.059 457 N CA -0.480 52.687 53.050 0.196 0.000 0.946 457 N CB 0.913 39.503 38.487 0.173 0.000 1.150 457 N HN 0.556 nan 8.380 nan 0.000 0.479 458 N N 0.575 119.345 118.700 0.117 0.000 2.288 458 N HA -0.029 4.809 4.740 0.163 0.000 0.237 458 N C 0.992 176.426 175.510 -0.126 0.000 1.311 458 N CA -0.393 52.598 53.050 -0.099 0.000 0.909 458 N CB 0.045 38.568 38.487 0.060 0.000 1.167 458 N HN 0.566 nan 8.380 nan 0.000 0.476 459 F N -2.209 117.488 119.950 -0.421 0.000 2.373 459 F HA 0.050 4.739 4.527 0.269 0.000 0.300 459 F C 1.101 176.825 175.800 -0.126 0.000 1.080 459 F CA 0.477 58.358 58.000 -0.198 0.000 1.417 459 F CB -0.701 38.141 39.000 -0.263 0.000 1.070 459 F HN 0.289 nan 8.300 nan 0.000 0.546 460 F N 1.339 120.960 119.950 -0.548 0.000 2.661 460 F HA 0.277 4.920 4.527 0.193 0.000 0.298 460 F C 2.152 177.895 175.800 -0.096 0.000 1.137 460 F CA 0.827 58.609 58.000 -0.362 0.000 1.454 460 F CB -0.381 38.364 39.000 -0.425 0.000 1.103 460 F HN 0.245 nan 8.300 nan 0.000 0.577 461 G N 0.341 109.218 108.800 0.127 0.000 2.141 461 G HA2 -0.243 3.815 3.960 0.163 0.000 0.242 461 G HA3 -0.243 3.815 3.960 0.163 0.000 0.242 461 G C -0.099 174.867 174.900 0.111 0.000 0.982 461 G CA 0.027 45.207 45.100 0.133 0.000 0.662 461 G HN 0.143 nan 8.290 nan 0.000 0.527 462 V N 1.413 121.391 119.914 0.106 0.000 2.439 462 V HA 0.456 4.674 4.120 0.163 0.000 0.282 462 V C -1.703 174.439 176.094 0.079 0.000 1.039 462 V CA -1.823 60.516 62.300 0.066 0.000 0.913 462 V CB 1.680 33.508 31.823 0.009 0.000 0.983 462 V HN 0.071 nan 8.190 nan 0.000 0.460 463 P HA 0.072 nan 4.420 nan 0.000 0.263 463 P C -0.031 177.317 177.300 0.080 0.000 1.195 463 P CA 0.216 63.364 63.100 0.081 0.000 0.762 463 P CB 0.166 31.905 31.700 0.065 0.000 0.799 464 Q N 2.678 122.538 119.800 0.100 0.000 2.139 464 Q HA 0.626 5.064 4.340 0.163 0.000 0.219 464 Q C -0.112 175.948 176.000 0.099 0.000 0.805 464 Q CA -0.563 55.299 55.803 0.098 0.000 1.024 464 Q CB 0.757 29.563 28.738 0.112 0.000 1.163 464 Q HN 0.321 nan 8.270 nan 0.000 0.485 465 A N 0.321 123.200 122.820 0.098 0.000 2.544 465 A HA 0.748 5.166 4.320 0.163 0.000 0.291 465 A C -1.391 176.247 177.584 0.090 0.000 1.055 465 A CA -0.511 51.586 52.037 0.101 0.000 0.651 465 A CB 0.218 19.289 19.000 0.119 0.000 1.296 465 A HN 0.355 nan 8.150 nan 0.000 0.431 466 A N 0.072 122.942 122.820 0.084 0.000 2.386 466 A HA 0.597 5.015 4.320 0.163 0.000 0.248 466 A C 1.537 179.170 177.584 0.083 0.000 1.082 466 A CA 0.635 52.715 52.037 0.070 0.000 0.789 466 A CB -0.175 18.857 19.000 0.054 0.000 1.025 466 A HN 2.406 nan 8.150 nan 0.000 0.490 467 A N 0.687 123.552 122.820 0.074 0.000 1.908 467 A HA -0.203 4.215 4.320 0.163 0.000 0.218 467 A C 1.821 179.458 177.584 0.089 0.000 1.181 467 A CA 1.942 54.028 52.037 0.082 0.000 0.627 467 A CB -0.853 18.190 19.000 0.072 0.000 0.818 467 A HN 1.004 nan 8.150 nan 0.000 0.445 468 E N 0.173 120.420 120.200 0.079 0.000 2.331 468 E HA -0.229 4.219 4.350 0.163 0.000 0.199 468 E C 1.191 177.852 176.600 0.101 0.000 1.008 468 E CA 1.339 57.788 56.400 0.081 0.000 0.843 468 E CB -0.419 29.317 29.700 0.059 0.000 0.761 468 E HN 0.775 nan 8.360 nan 0.000 0.507 469 E N 0.999 121.267 120.200 0.113 0.000 2.502 469 E HA 0.019 4.466 4.350 0.163 0.000 0.194 469 E C -0.056 176.609 176.600 0.108 0.000 1.062 469 E CA 0.166 56.654 56.400 0.146 0.000 0.867 469 E CB 0.176 29.983 29.700 0.178 0.000 0.888 469 E HN 0.152 nan 8.360 nan 0.000 0.510 470 T N 2.279 116.890 114.554 0.097 0.000 2.928 470 T HA 0.092 4.540 4.350 0.163 0.000 0.305 470 T C 0.280 174.999 174.700 0.032 0.000 1.035 470 T CA 0.104 62.239 62.100 0.059 0.000 1.145 470 T CB 0.511 69.414 68.868 0.058 0.000 0.963 470 T HN -0.047 nan 8.240 nan 0.000 0.545 471 R N 1.868 122.358 120.500 -0.018 0.000 2.778 471 R HA 0.500 4.938 4.340 0.163 0.000 0.277 471 R C -0.420 175.833 176.300 -0.079 0.000 0.977 471 R CA -0.737 55.357 56.100 -0.010 0.000 0.950 471 R CB 1.146 31.366 30.300 -0.132 0.000 1.165 471 R HN 0.682 nan 8.270 nan 0.000 0.474 472 H N 0.784 119.944 119.070 0.149 0.000 2.690 472 H HA 0.348 5.003 4.556 0.165 0.000 0.368 472 H C -0.834 174.573 175.328 0.132 0.000 1.150 472 H CA -0.534 55.597 56.048 0.138 0.000 1.174 472 H CB 2.990 32.794 29.762 0.069 0.000 1.684 472 H HN 0.361 nan 8.280 nan 0.000 0.538 473 Q N 1.230 121.167 119.800 0.229 0.000 2.274 473 Q HA 0.494 4.932 4.340 0.163 0.000 0.268 473 Q C -0.151 175.898 176.000 0.081 0.000 1.015 473 Q CA -0.595 55.296 55.803 0.148 0.000 0.775 473 Q CB 1.850 30.691 28.738 0.173 0.000 1.256 473 Q HN 0.804 nan 8.270 nan 0.000 0.442 474 A N 3.818 126.673 122.820 0.058 0.000 1.884 474 A HA -0.197 4.221 4.320 0.163 0.000 0.219 474 A C 0.791 178.384 177.584 0.014 0.000 1.197 474 A CA 1.710 53.763 52.037 0.025 0.000 0.637 474 A CB -0.277 18.735 19.000 0.019 0.000 0.827 474 A HN 0.773 nan 8.150 nan 0.000 0.450 475 E N -0.628 119.589 120.200 0.028 0.000 2.089 475 E HA 0.307 4.755 4.350 0.163 0.000 0.284 475 E C -1.056 175.568 176.600 0.040 0.000 1.023 475 E CA -0.775 55.664 56.400 0.064 0.000 0.819 475 E CB 0.254 30.010 29.700 0.094 0.000 1.076 475 E HN 0.397 nan 8.360 nan 0.000 0.396 476 Y N 4.058 124.351 120.300 -0.011 0.000 2.497 476 Y HA 0.033 4.675 4.550 0.153 0.000 0.334 476 Y C -0.615 175.308 175.900 0.038 0.000 1.199 476 Y CA 0.454 58.514 58.100 -0.066 0.000 1.425 476 Y CB 0.650 39.105 38.460 -0.008 0.000 1.291 476 Y HN 0.489 nan 8.280 nan 0.000 0.562 477 Q N 4.664 123.899 119.800 -0.942 0.000 2.274 477 Q HA 0.174 4.612 4.340 0.163 0.000 0.268 477 Q C -1.196 174.392 176.000 -0.686 0.000 1.015 477 Q CA -0.971 54.509 55.803 -0.538 0.000 0.775 477 Q CB 1.334 29.907 28.738 -0.275 0.000 1.256 477 Q HN 0.594 nan 8.270 nan 0.000 0.442 478 N N 3.774 122.332 118.700 -0.238 0.000 2.819 478 N HA 0.049 4.887 4.740 0.163 0.000 0.284 478 N C -1.104 174.556 175.510 0.249 0.000 1.196 478 N CA 0.127 53.276 53.050 0.165 0.000 1.114 478 N CB 0.083 38.822 38.487 0.421 0.000 1.437 478 N HN 0.590 nan 8.380 nan 0.000 0.518 479 R N -0.454 120.187 120.500 0.236 0.000 2.810 479 R HA 0.683 5.121 4.340 0.163 0.000 0.266 479 R C -0.016 176.401 176.300 0.195 0.000 1.061 479 R CA -1.168 55.020 56.100 0.148 0.000 0.943 479 R CB -0.057 30.288 30.300 0.076 0.000 1.237 479 R HN 0.098 nan 8.270 nan 0.000 0.459 480 G N -0.173 108.653 108.800 0.044 0.000 2.491 480 G HA2 0.170 4.228 3.960 0.163 0.000 0.242 480 G HA3 0.170 4.228 3.960 0.163 0.000 0.242 480 G C 0.411 175.360 174.900 0.082 0.000 1.266 480 G CA -0.287 44.799 45.100 -0.023 0.000 0.844 480 G HN 0.577 nan 8.290 nan 0.000 0.571 481 T N 0.862 115.299 114.554 -0.196 0.000 2.778 481 T HA -0.081 4.367 4.350 0.163 0.000 0.269 481 T C 0.859 175.565 174.700 0.010 0.000 1.050 481 T CA 2.115 64.016 62.100 -0.331 0.000 1.137 481 T CB -0.146 68.421 68.868 -0.502 0.000 0.860 481 T HN 0.840 nan 8.240 nan 0.000 0.468 482 E N 0.283 120.490 120.200 0.011 0.000 2.393 482 E HA 0.591 5.039 4.350 0.163 0.000 0.273 482 E C -1.525 175.050 176.600 -0.041 0.000 0.918 482 E CA -1.056 55.374 56.400 0.051 0.000 0.773 482 E CB 0.891 30.570 29.700 -0.036 0.000 1.275 482 E HN 0.035 nan 8.360 nan 0.000 0.451 483 N N 0.651 119.366 118.700 0.025 0.000 2.249 483 N HA 0.419 5.257 4.740 0.163 0.000 0.296 483 N C -1.959 173.600 175.510 0.082 0.000 1.051 483 N CA -0.769 52.230 53.050 -0.084 0.000 0.815 483 N CB 1.501 39.853 38.487 -0.224 0.000 1.487 483 N HN 0.658 nan 8.380 nan 0.000 0.475 484 D N 1.394 121.796 120.400 0.004 0.000 2.732 484 D HA 0.399 5.137 4.640 0.163 0.000 0.229 484 D C -1.108 175.262 176.300 0.118 0.000 1.152 484 D CA -0.545 53.522 54.000 0.112 0.000 0.854 484 D CB 2.160 42.970 40.800 0.017 0.000 1.590 484 D HN 0.363 nan 8.370 nan 0.000 0.468 485 M N 1.827 121.551 119.600 0.207 0.000 2.326 485 M HA 0.493 5.071 4.480 0.163 0.000 0.292 485 M C -2.214 174.134 176.300 0.080 0.000 1.081 485 M CA -0.716 54.678 55.300 0.156 0.000 0.919 485 M CB 1.881 34.673 32.600 0.320 0.000 1.634 485 M HN 0.409 nan 8.290 nan 0.000 0.451 486 I N 4.737 125.256 120.570 -0.085 0.000 2.465 486 I HA 0.516 4.784 4.170 0.163 0.000 0.291 486 I C -0.956 174.980 176.117 -0.302 0.000 1.014 486 I CA -0.596 60.509 61.300 -0.324 0.000 1.093 486 I CB 2.130 39.804 38.000 -0.542 0.000 1.267 486 I HN 0.376 nan 8.210 nan 0.000 0.431 487 V N 6.417 126.129 119.914 -0.337 0.000 2.407 487 V HA 0.426 4.644 4.120 0.163 0.000 0.291 487 V C -0.559 175.329 176.094 -0.343 0.000 1.018 487 V CA -0.569 61.622 62.300 -0.182 0.000 0.842 487 V CB 1.045 32.904 31.823 0.059 0.000 0.996 487 V HN 0.350 nan 8.190 nan 0.000 0.426 488 F N 2.130 122.035 119.950 -0.075 0.000 2.385 488 F HA 0.418 5.041 4.527 0.161 0.000 0.336 488 F C 1.405 177.181 175.800 -0.040 0.000 1.100 488 F CA -0.220 57.729 58.000 -0.084 0.000 1.116 488 F CB 1.648 40.594 39.000 -0.090 0.000 1.166 488 F HN 0.586 nan 8.300 nan 0.000 0.511 489 S N 1.902 117.719 115.700 0.194 0.000 3.550 489 S HA -0.129 4.439 4.470 0.163 0.000 0.372 489 S C -2.470 172.170 174.600 0.067 0.000 0.966 489 S CA -0.340 57.923 58.200 0.107 0.000 1.229 489 S CB -1.853 61.404 63.200 0.094 0.000 0.917 489 S HN 0.378 nan 8.310 nan 0.000 0.496 490 P HA 0.111 nan 4.420 nan 0.000 0.268 490 P C 1.198 178.521 177.300 0.038 0.000 1.204 490 P CA 0.044 63.169 63.100 0.042 0.000 0.768 490 P CB 0.662 32.385 31.700 0.038 0.000 0.842 491 T N -1.717 112.858 114.554 0.035 0.000 3.055 491 T HA -0.075 4.373 4.350 0.163 0.000 0.265 491 T C 1.336 176.052 174.700 0.028 0.000 1.111 491 T CA 1.442 63.560 62.100 0.029 0.000 1.118 491 T CB -1.101 67.781 68.868 0.024 0.000 0.909 491 T HN 0.496 nan 8.240 nan 0.000 0.501 492 T N -1.092 113.482 114.554 0.032 0.000 3.122 492 T HA 0.344 4.792 4.350 0.163 0.000 0.250 492 T C 0.621 175.342 174.700 0.035 0.000 1.067 492 T CA -0.280 61.840 62.100 0.032 0.000 0.966 492 T CB 0.002 68.891 68.868 0.035 0.000 1.002 492 T HN 0.314 nan 8.240 nan 0.000 0.542 493 S N 1.131 116.851 115.700 0.033 0.000 2.648 493 S HA 0.445 5.013 4.470 0.163 0.000 0.305 493 S C 0.122 174.737 174.600 0.024 0.000 1.094 493 S CA -0.507 57.710 58.200 0.028 0.000 0.983 493 S CB 1.534 64.745 63.200 0.018 0.000 1.101 493 S HN 0.397 nan 8.310 nan 0.000 0.514 494 D N 1.159 121.573 120.400 0.023 0.000 2.339 494 D HA 0.109 4.846 4.640 0.163 0.000 0.217 494 D C 0.201 176.514 176.300 0.023 0.000 1.050 494 D CA 0.037 54.050 54.000 0.021 0.000 0.856 494 D CB 0.082 40.893 40.800 0.019 0.000 0.922 494 D HN 0.180 nan 8.370 nan 0.000 0.518 495 R N 0.658 121.169 120.500 0.018 0.000 2.540 495 R HA 0.324 4.761 4.340 0.163 0.000 0.287 495 R C -1.952 174.362 176.300 0.023 0.000 0.980 495 R CA -1.795 54.317 56.100 0.019 0.000 0.966 495 R CB 0.976 31.277 30.300 0.002 0.000 1.106 495 R HN -0.097 nan 8.270 nan 0.000 0.480 496 P HA -0.012 nan 4.420 nan 0.000 0.237 496 P C -0.057 177.297 177.300 0.091 0.000 1.178 496 P CA 0.613 63.760 63.100 0.077 0.000 0.766 496 P CB 0.451 32.210 31.700 0.099 0.000 0.876 497 V N -1.016 118.891 119.914 -0.012 0.000 3.077 497 V HA 0.406 4.623 4.120 0.163 0.000 0.299 497 V C -2.011 173.899 176.094 -0.307 0.000 1.276 497 V CA -1.005 61.173 62.300 -0.204 0.000 0.993 497 V CB 2.063 33.682 31.823 -0.340 0.000 1.076 497 V HN -0.289 nan 8.190 nan 0.000 0.434 498 L N 4.604 125.555 121.223 -0.453 0.000 2.370 498 L HA 1.020 5.457 4.340 0.163 0.000 0.266 498 L C -0.279 176.131 176.870 -0.767 0.000 1.002 498 L CA -0.494 53.975 54.840 -0.618 0.000 0.818 498 L CB 2.113 43.812 42.059 -0.600 0.000 1.325 498 L HN 0.912 nan 8.230 nan 0.000 0.418 499 A N 2.003 124.255 122.820 -0.948 0.000 2.572 499 A HA 0.866 5.284 4.320 0.163 0.000 0.295 499 A C -2.055 175.081 177.584 -0.747 0.000 1.072 499 A CA -0.492 51.181 52.037 -0.605 0.000 0.691 499 A CB 1.694 20.504 19.000 -0.316 0.000 1.291 499 A HN 0.690 nan 8.150 nan 0.000 0.404 500 W N 0.700 121.828 121.300 -0.286 0.000 3.083 500 W HA 0.522 5.278 4.660 0.159 0.000 0.333 500 W C -1.199 175.205 176.519 -0.192 0.000 1.217 500 W CA -0.322 56.832 57.345 -0.318 0.000 1.170 500 W CB 2.369 31.569 29.460 -0.434 0.000 1.437 500 W HN 1.028 nan 8.180 nan 0.000 0.557 501 D N -0.821 119.623 120.400 0.074 0.000 2.759 501 D HA 0.537 5.274 4.640 0.163 0.000 0.321 501 D C -1.913 174.453 176.300 0.110 0.000 1.267 501 D CA -0.622 53.441 54.000 0.105 0.000 0.933 501 D CB 2.008 42.827 40.800 0.031 0.000 1.431 501 D HN 0.146 nan 8.370 nan 0.000 0.504 502 V N -0.068 119.934 119.914 0.147 0.000 2.653 502 V HA 0.498 4.715 4.120 0.163 0.000 0.298 502 V C -1.761 174.410 176.094 0.130 0.000 1.097 502 V CA -0.471 61.927 62.300 0.163 0.000 0.908 502 V CB 1.585 33.584 31.823 0.292 0.000 1.024 502 V HN 0.569 nan 8.190 nan 0.000 0.435 503 V N 7.378 127.324 119.914 0.054 0.000 2.266 503 V HA 0.773 4.991 4.120 0.163 0.000 0.271 503 V C 0.594 176.676 176.094 -0.020 0.000 1.032 503 V CA 0.160 62.464 62.300 0.007 0.000 0.806 503 V CB 1.117 32.912 31.823 -0.046 0.000 1.052 503 V HN 1.099 nan 8.190 nan 0.000 0.449 504 A N 5.993 128.791 122.820 -0.037 0.000 2.303 504 A HA 0.818 5.235 4.320 0.163 0.000 0.317 504 A C -1.778 175.718 177.584 -0.147 0.000 1.149 504 A CA -1.601 50.351 52.037 -0.142 0.000 0.822 504 A CB 1.257 20.123 19.000 -0.223 0.000 1.131 504 A HN 0.554 nan 8.150 nan 0.000 0.493 505 P HA 0.116 nan 4.420 nan 0.000 0.219 505 P C 0.674 177.846 177.300 -0.214 0.000 1.150 505 P CA 1.625 64.492 63.100 -0.388 0.000 0.814 505 P CB 0.271 31.682 31.700 -0.480 0.000 0.787 506 G N -2.081 106.626 108.800 -0.155 0.000 2.506 506 G HA2 0.195 4.253 3.960 0.163 0.000 0.292 506 G HA3 0.195 4.253 3.960 0.163 0.000 0.292 506 G C -0.327 174.541 174.900 -0.053 0.000 1.425 506 G CA -0.264 44.794 45.100 -0.069 0.000 0.788 506 G HN -0.217 nan 8.290 nan 0.000 0.490 507 Q N 0.114 119.889 119.800 -0.042 0.000 2.135 507 Q HA 0.023 4.460 4.340 0.163 0.000 0.204 507 Q C 1.400 177.402 176.000 0.004 0.000 0.981 507 Q CA 2.120 57.864 55.803 -0.097 0.000 0.856 507 Q CB -0.172 28.464 28.738 -0.170 0.000 0.902 507 Q HN 0.620 nan 8.270 nan 0.000 0.425 508 S N -1.855 113.907 115.700 0.103 0.000 2.525 508 S HA 0.634 5.202 4.470 0.163 0.000 0.290 508 S C 0.403 175.120 174.600 0.194 0.000 1.152 508 S CA -0.313 58.003 58.200 0.193 0.000 1.072 508 S CB 1.428 64.792 63.200 0.273 0.000 1.027 508 S HN 0.387 nan 8.310 nan 0.000 0.500 509 G N 2.787 111.735 108.800 0.247 0.000 3.519 509 G HA2 0.211 4.269 3.960 0.163 0.000 0.269 509 G HA3 0.211 4.269 3.960 0.163 0.000 0.269 509 G C -0.215 174.927 174.900 0.403 0.000 1.028 509 G CA -0.340 44.913 45.100 0.255 0.000 0.809 509 G HN 0.605 nan 8.290 nan 0.000 0.521 510 F N 1.826 121.924 119.950 0.246 0.000 2.456 510 F HA 0.605 5.229 4.527 0.161 0.000 0.358 510 F C -0.168 175.690 175.800 0.098 0.000 1.095 510 F CA -1.061 57.032 58.000 0.156 0.000 1.216 510 F CB 0.575 39.643 39.000 0.113 0.000 1.125 510 F HN -0.140 nan 8.300 nan 0.000 0.549 511 I N 6.309 126.387 120.570 -0.819 0.000 2.478 511 I HA 0.405 4.672 4.170 0.163 0.000 0.287 511 I C -0.095 175.369 176.117 -1.088 0.000 1.042 511 I CA -1.008 59.831 61.300 -0.768 0.000 1.067 511 I CB 1.510 39.261 38.000 -0.415 0.000 1.233 511 I HN 0.774 nan 8.210 nan 0.000 0.431 512 A N 7.500 129.802 122.820 -0.862 0.000 2.429 512 A HA 0.345 4.763 4.320 0.163 0.000 0.242 512 A C -1.605 175.831 177.584 -0.245 0.000 1.088 512 A CA -0.760 51.006 52.037 -0.452 0.000 0.784 512 A CB -0.300 18.649 19.000 -0.084 0.000 1.038 512 A HN 0.600 nan 8.150 nan 0.000 0.501 513 P HA -0.196 nan 4.420 nan 0.000 0.217 513 P C 0.529 177.789 177.300 -0.067 0.000 1.151 513 P CA 1.856 64.915 63.100 -0.067 0.000 0.849 513 P CB -0.038 31.653 31.700 -0.015 0.000 0.787 514 D N -2.095 118.269 120.400 -0.060 0.000 2.336 514 D HA 0.084 4.822 4.640 0.163 0.000 0.229 514 D C 1.307 177.561 176.300 -0.076 0.000 1.061 514 D CA 0.587 54.555 54.000 -0.053 0.000 0.875 514 D CB -1.033 39.747 40.800 -0.033 0.000 0.904 514 D HN 0.244 nan 8.370 nan 0.000 0.525 515 G N -0.643 108.087 108.800 -0.117 0.000 2.157 515 G HA2 -0.258 3.799 3.960 0.163 0.000 0.248 515 G HA3 -0.258 3.799 3.960 0.163 0.000 0.248 515 G C 0.287 175.085 174.900 -0.170 0.000 0.979 515 G CA 0.239 45.253 45.100 -0.142 0.000 0.650 515 G HN 0.426 nan 8.290 nan 0.000 0.529 516 T N 1.477 115.939 114.554 -0.153 0.000 2.738 516 T HA 0.446 4.893 4.350 0.163 0.000 0.293 516 T C 0.738 175.318 174.700 -0.199 0.000 0.913 516 T CA -0.068 61.952 62.100 -0.134 0.000 1.103 516 T CB 1.925 70.754 68.868 -0.065 0.000 0.880 516 T HN 0.331 nan 8.240 nan 0.000 0.526 517 V N 3.915 123.676 119.914 -0.254 0.000 2.775 517 V HA 0.084 4.301 4.120 0.163 0.000 0.299 517 V C 0.762 176.775 176.094 -0.134 0.000 1.062 517 V CA -0.431 61.639 62.300 -0.383 0.000 1.063 517 V CB 1.381 32.822 31.823 -0.637 0.000 0.994 517 V HN 0.884 nan 8.190 nan 0.000 0.483 518 D N 2.603 123.008 120.400 0.010 0.000 2.382 518 D HA 0.065 4.803 4.640 0.163 0.000 0.240 518 D C 1.325 177.679 176.300 0.089 0.000 1.146 518 D CA 0.085 54.183 54.000 0.163 0.000 0.897 518 D CB 0.851 41.848 40.800 0.329 0.000 1.197 518 D HN 0.645 nan 8.370 nan 0.000 0.432 519 K N 1.718 122.110 120.400 -0.013 0.000 2.211 519 K HA -0.189 4.228 4.320 0.163 0.000 0.204 519 K C 0.542 176.995 176.600 -0.245 0.000 1.047 519 K CA 1.329 57.513 56.287 -0.171 0.000 0.935 519 K CB -0.092 32.219 32.500 -0.316 0.000 0.728 519 K HN 0.461 nan 8.250 nan 0.000 0.452 520 H N -0.807 118.337 119.070 0.124 0.000 2.503 520 H HA 0.069 4.723 4.556 0.163 0.000 0.296 520 H C 0.011 175.415 175.328 0.127 0.000 1.097 520 H CA -0.358 55.749 56.048 0.098 0.000 1.055 520 H CB 0.056 29.855 29.762 0.062 0.000 1.580 520 H HN 0.333 nan 8.280 nan 0.000 0.546 521 Y N 2.152 122.504 120.300 0.087 0.000 2.420 521 Y HA -0.055 4.595 4.550 0.166 0.000 0.292 521 Y C 1.369 177.279 175.900 0.017 0.000 1.119 521 Y CA 1.226 59.361 58.100 0.059 0.000 1.229 521 Y CB 0.881 39.364 38.460 0.038 0.000 1.026 521 Y HN 0.313 nan 8.280 nan 0.000 0.554 522 E N -1.205 119.057 120.200 0.103 0.000 2.858 522 E HA 0.046 4.494 4.350 0.163 0.000 0.195 522 E C -0.117 176.488 176.600 0.007 0.000 0.952 522 E CA 0.350 56.741 56.400 -0.015 0.000 1.294 522 E CB -0.407 29.327 29.700 0.057 0.000 1.048 522 E HN 0.444 nan 8.360 nan 0.000 0.485 523 D N 1.068 121.501 120.400 0.055 0.000 2.324 523 D HA -0.084 4.654 4.640 0.163 0.000 0.235 523 D C 1.001 177.330 176.300 0.049 0.000 1.095 523 D CA 0.126 54.167 54.000 0.068 0.000 0.871 523 D CB 0.256 41.134 40.800 0.130 0.000 0.906 523 D HN 0.330 nan 8.370 nan 0.000 0.522 524 Q N -0.746 119.060 119.800 0.011 0.000 2.140 524 Q HA 0.169 4.607 4.340 0.163 0.000 0.227 524 Q C 1.267 177.273 176.000 0.009 0.000 0.798 524 Q CA -0.313 55.502 55.803 0.020 0.000 0.987 524 Q CB 0.641 29.389 28.738 0.017 0.000 1.161 524 Q HN 0.059 nan 8.270 nan 0.000 0.480 525 L N 1.230 122.417 121.223 -0.060 0.000 2.056 525 L HA -0.117 4.320 4.340 0.163 0.000 0.207 525 L C 1.880 178.751 176.870 0.002 0.000 1.078 525 L CA 1.872 56.638 54.840 -0.122 0.000 0.749 525 L CB 0.010 41.933 42.059 -0.225 0.000 0.901 525 L HN -0.041 nan 8.230 nan 0.000 0.433 526 K N -0.985 119.423 120.400 0.013 0.000 2.155 526 K HA -0.119 4.299 4.320 0.163 0.000 0.203 526 K C 2.041 178.668 176.600 0.045 0.000 1.052 526 K CA 1.415 57.720 56.287 0.030 0.000 0.948 526 K CB -0.465 32.050 32.500 0.024 0.000 0.728 526 K HN 0.407 nan 8.250 nan 0.000 0.448 527 M N -0.108 119.530 119.600 0.062 0.000 2.117 527 M HA -0.227 4.351 4.480 0.163 0.000 0.262 527 M C 2.176 178.531 176.300 0.093 0.000 1.065 527 M CA 1.622 56.966 55.300 0.073 0.000 1.114 527 M CB -0.252 32.395 32.600 0.079 0.000 1.361 527 M HN 0.064 nan 8.290 nan 0.000 0.408 528 Y N 1.078 121.383 120.300 0.008 0.000 2.145 528 Y HA -0.297 4.347 4.550 0.157 0.000 0.286 528 Y C 2.307 178.132 175.900 -0.125 0.000 1.145 528 Y CA 2.507 60.613 58.100 0.010 0.000 1.148 528 Y CB -0.477 38.038 38.460 0.092 0.000 0.981 528 Y HN 0.435 nan 8.280 nan 0.000 0.507 529 E N 0.309 120.496 120.200 -0.022 0.000 2.085 529 E HA -0.279 4.168 4.350 0.163 0.000 0.194 529 E C 1.002 177.390 176.600 -0.354 0.000 0.994 529 E CA 1.631 57.928 56.400 -0.173 0.000 0.801 529 E CB -0.349 29.343 29.700 -0.013 0.000 0.743 529 E HN 0.737 nan 8.360 nan 0.000 0.453 530 N N -0.820 117.771 118.700 -0.182 0.000 2.276 530 N HA -0.005 4.832 4.740 0.163 0.000 0.212 530 N C -0.610 174.964 175.510 0.107 0.000 1.127 530 N CA -0.024 52.999 53.050 -0.045 0.000 0.834 530 N CB -0.268 38.245 38.487 0.043 0.000 1.014 530 N HN 0.160 nan 8.380 nan 0.000 0.491 531 F N -1.774 118.171 119.950 -0.008 0.000 3.074 531 F HA -0.180 4.442 4.527 0.159 0.000 0.289 531 F C 1.191 177.128 175.800 0.229 0.000 0.863 531 F CA 0.444 58.492 58.000 0.080 0.000 1.121 531 F CB -1.773 37.265 39.000 0.063 0.000 1.169 531 F HN 0.306 nan 8.300 nan 0.000 0.570 532 G N 0.280 109.204 108.800 0.207 0.000 2.563 532 G HA2 0.746 4.804 3.960 0.163 0.000 0.283 532 G HA3 0.746 4.804 3.960 0.163 0.000 0.283 532 G C -0.127 174.814 174.900 0.068 0.000 1.309 532 G CA -0.302 44.854 45.100 0.093 0.000 1.022 532 G HN 0.479 nan 8.290 nan 0.000 0.501 533 R N -1.432 119.004 120.500 -0.107 0.000 2.690 533 R HA 0.568 5.005 4.340 0.163 0.000 0.269 533 R C -1.628 174.639 176.300 -0.055 0.000 1.037 533 R CA -1.179 54.838 56.100 -0.139 0.000 0.877 533 R CB 1.294 31.232 30.300 -0.603 0.000 1.255 533 R HN 0.590 nan 8.270 nan 0.000 0.467 534 K N 0.171 120.573 120.400 0.003 0.000 2.340 534 K HA 0.515 4.932 4.320 0.163 0.000 0.244 534 K C -0.860 175.647 176.600 -0.156 0.000 0.973 534 K CA -0.892 55.380 56.287 -0.025 0.000 0.828 534 K CB 2.000 34.466 32.500 -0.057 0.000 1.226 534 K HN 0.461 nan 8.250 nan 0.000 0.437 535 S N 1.230 116.663 115.700 -0.445 0.000 2.549 535 S HA 0.237 4.805 4.470 0.163 0.000 0.279 535 S C -0.233 173.635 174.600 -1.221 0.000 1.321 535 S CA -0.663 56.895 58.200 -1.071 0.000 1.054 535 S CB -0.089 62.161 63.200 -1.583 0.000 0.899 535 S HN 0.395 nan 8.310 nan 0.000 0.497 536 L N 3.052 123.652 121.223 -1.040 0.000 2.282 536 L HA 0.445 4.882 4.340 0.163 0.000 0.288 536 L C -0.629 175.785 176.870 -0.761 0.000 1.033 536 L CA -0.484 53.906 54.840 -0.749 0.000 0.807 536 L CB 0.721 42.553 42.059 -0.380 0.000 1.209 536 L HN 0.704 nan 8.230 nan 0.000 0.423 537 W N 3.821 125.015 121.300 -0.177 0.000 2.375 537 W HA 0.435 5.195 4.660 0.167 0.000 0.336 537 W C 0.475 176.951 176.519 -0.073 0.000 1.160 537 W CA -0.629 56.630 57.345 -0.143 0.000 1.266 537 W CB 1.186 30.569 29.460 -0.128 0.000 1.195 537 W HN 0.351 nan 8.180 nan 0.000 0.599 538 L N 1.035 122.388 121.223 0.218 0.000 2.691 538 L HA 0.209 4.647 4.340 0.163 0.000 0.185 538 L C 1.279 178.215 176.870 0.109 0.000 1.081 538 L CA 0.785 55.721 54.840 0.161 0.000 0.865 538 L CB -0.580 41.546 42.059 0.111 0.000 1.370 538 L HN 0.379 nan 8.230 nan 0.000 0.488 539 T N -1.558 113.048 114.554 0.086 0.000 2.903 539 T HA 0.060 4.507 4.350 0.163 0.000 0.314 539 T C 1.059 175.723 174.700 -0.061 0.000 1.078 539 T CA 0.201 62.311 62.100 0.017 0.000 1.114 539 T CB 0.956 69.842 68.868 0.031 0.000 0.987 539 T HN 0.207 nan 8.240 nan 0.000 0.548 540 K N 1.132 121.474 120.400 -0.097 0.000 2.113 540 K HA -0.197 4.220 4.320 0.163 0.000 0.208 540 K C 2.385 178.926 176.600 -0.097 0.000 1.047 540 K CA 1.768 57.981 56.287 -0.124 0.000 0.928 540 K CB -0.502 31.943 32.500 -0.092 0.000 0.716 540 K HN 0.743 nan 8.250 nan 0.000 0.446 541 Q N 0.249 120.003 119.800 -0.075 0.000 2.079 541 Q HA -0.097 4.340 4.340 0.163 0.000 0.200 541 Q C 1.418 177.341 176.000 -0.128 0.000 0.974 541 Q CA 1.999 57.749 55.803 -0.088 0.000 0.840 541 Q CB -0.090 28.610 28.738 -0.064 0.000 0.898 541 Q HN 0.365 nan 8.270 nan 0.000 0.430 542 D N -1.057 119.276 120.400 -0.111 0.000 2.117 542 D HA -0.126 4.612 4.640 0.163 0.000 0.197 542 D C 1.800 177.914 176.300 -0.309 0.000 0.987 542 D CA 1.092 54.967 54.000 -0.208 0.000 0.829 542 D CB -0.136 40.639 40.800 -0.043 0.000 0.961 542 D HN 0.105 nan 8.370 nan 0.000 0.460 543 V N 0.742 120.568 119.914 -0.146 0.000 2.343 543 V HA -0.212 4.005 4.120 0.163 0.000 0.247 543 V C 2.399 178.413 176.094 -0.134 0.000 1.051 543 V CA 1.604 63.843 62.300 -0.101 0.000 1.036 543 V CB -0.402 31.392 31.823 -0.048 0.000 0.654 543 V HN 0.095 nan 8.190 nan 0.000 0.451 544 E N 1.104 121.221 120.200 -0.138 0.000 2.051 544 E HA -0.180 4.267 4.350 0.163 0.000 0.192 544 E C 2.093 178.581 176.600 -0.186 0.000 0.991 544 E CA 1.755 58.077 56.400 -0.130 0.000 0.799 544 E CB -0.557 29.075 29.700 -0.112 0.000 0.748 544 E HN 0.502 nan 8.360 nan 0.000 0.449 545 A N -0.376 122.281 122.820 -0.272 0.000 2.121 545 A HA -0.123 4.295 4.320 0.163 0.000 0.218 545 A C 1.206 178.399 177.584 -0.652 0.000 1.154 545 A CA 1.315 53.096 52.037 -0.426 0.000 0.679 545 A CB -0.450 18.257 19.000 -0.488 0.000 0.795 545 A HN 0.382 nan 8.150 nan 0.000 0.458 546 H N -1.158 117.677 119.070 -0.391 0.000 2.512 546 H HA 0.181 4.835 4.556 0.164 0.000 0.276 546 H C 0.028 175.272 175.328 -0.141 0.000 1.126 546 H CA -0.263 55.590 56.048 -0.325 0.000 1.060 546 H CB 0.095 29.466 29.762 -0.651 0.000 1.646 546 H HN 0.452 nan 8.280 nan 0.000 0.571 547 K N 2.090 122.448 120.400 -0.069 0.000 2.401 547 K HA -0.038 4.379 4.320 0.163 0.000 0.278 547 K C 1.150 177.755 176.600 0.008 0.000 1.018 547 K CA 0.133 56.408 56.287 -0.020 0.000 0.981 547 K CB 1.041 33.516 32.500 -0.042 0.000 0.933 547 K HN 0.350 nan 8.250 nan 0.000 0.477 548 E N 2.175 122.399 120.200 0.040 0.000 2.332 548 E HA 0.004 4.452 4.350 0.163 0.000 0.202 548 E C -0.553 176.076 176.600 0.048 0.000 0.877 548 E CA 0.051 56.488 56.400 0.061 0.000 0.979 548 E CB 0.451 30.222 29.700 0.118 0.000 0.969 548 E HN 0.627 nan 8.360 nan 0.000 0.495 549 S N -0.856 114.869 115.700 0.041 0.000 2.625 549 S HA 0.465 5.033 4.470 0.163 0.000 0.271 549 S C -1.022 173.590 174.600 0.021 0.000 1.161 549 S CA -0.929 57.290 58.200 0.032 0.000 0.820 549 S CB 2.132 65.358 63.200 0.043 0.000 1.137 549 S HN 0.185 nan 8.310 nan 0.000 0.470 550 Q N -0.165 119.644 119.800 0.015 0.000 2.462 550 Q HA 0.668 5.106 4.340 0.163 0.000 0.285 550 Q C -2.110 173.896 176.000 0.010 0.000 1.035 550 Q CA -0.493 55.315 55.803 0.010 0.000 0.799 550 Q CB 2.218 30.958 28.738 0.004 0.000 1.452 550 Q HN 0.893 nan 8.270 nan 0.000 0.404 551 E N 1.068 121.271 120.200 0.006 0.000 2.400 551 E HA 0.451 4.899 4.350 0.163 0.000 0.285 551 E C -2.078 174.517 176.600 -0.010 0.000 1.005 551 E CA -0.566 55.837 56.400 0.004 0.000 0.816 551 E CB 2.102 31.804 29.700 0.004 0.000 1.220 551 E HN 0.335 nan 8.360 nan 0.000 0.426 552 V N 4.939 124.846 119.914 -0.012 0.000 2.483 552 V HA 0.434 4.652 4.120 0.163 0.000 0.297 552 V C -0.222 175.808 176.094 -0.105 0.000 1.027 552 V CA -0.666 61.590 62.300 -0.073 0.000 0.855 552 V CB 1.287 33.076 31.823 -0.058 0.000 0.995 552 V HN 0.605 nan 8.190 nan 0.000 0.424 553 L N 4.340 125.459 121.223 -0.174 0.000 2.334 553 L HA 0.648 5.085 4.340 0.163 0.000 0.275 553 L C -0.761 175.907 176.870 -0.336 0.000 1.036 553 L CA -0.710 54.052 54.840 -0.130 0.000 0.807 553 L CB 1.311 43.333 42.059 -0.061 0.000 1.231 553 L HN 0.661 nan 8.230 nan 0.000 0.438 554 H N 1.045 120.121 119.070 0.010 0.000 2.800 554 H HA 0.610 5.264 4.556 0.163 0.000 0.322 554 H C -1.029 174.304 175.328 0.009 0.000 0.979 554 H CA -0.343 55.711 56.048 0.010 0.000 1.277 554 H CB 2.102 31.869 29.762 0.008 0.000 1.484 554 H HN 0.252 nan 8.280 nan 0.000 0.512 555 V N 2.966 122.929 119.914 0.082 0.000 3.012 555 V HA 0.425 4.643 4.120 0.163 0.000 0.307 555 V C -1.449 174.671 176.094 0.043 0.000 1.166 555 V CA -0.613 61.719 62.300 0.055 0.000 0.974 555 V CB 2.451 34.291 31.823 0.030 0.000 1.040 555 V HN 0.645 nan 8.190 nan 0.000 0.428 556 Q N 3.389 123.210 119.800 0.036 0.000 2.312 556 Q HA 0.556 4.994 4.340 0.163 0.000 0.263 556 Q C -0.152 175.860 176.000 0.021 0.000 0.995 556 Q CA -0.271 55.550 55.803 0.029 0.000 0.853 556 Q CB 1.803 30.558 28.738 0.028 0.000 1.300 556 Q HN 0.818 nan 8.270 nan 0.000 0.448 557 R N 0.000 120.511 120.500 0.018 0.000 2.786 557 R HA 0.000 4.438 4.340 0.163 0.000 0.208 557 R CA 0.000 56.108 56.100 0.014 0.000 0.921 557 R CB 0.000 30.308 30.300 0.014 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535