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 2w6q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 L N 2.327 123.553 121.223 0.006 0.000 2.455 2 L HA 0.167 4.507 4.340 0.001 0.000 0.272 2 L C 0.819 177.699 176.870 0.018 0.000 1.174 2 L CA 0.055 54.903 54.840 0.014 0.000 0.869 2 L CB 0.158 42.227 42.059 0.016 0.000 1.130 2 L HN 0.848 nan 8.230 nan 0.000 0.474 3 D N 2.290 122.703 120.400 0.021 0.000 2.097 3 D HA -0.095 4.545 4.640 0.001 0.000 0.197 3 D C 0.496 176.813 176.300 0.028 0.000 0.984 3 D CA 1.394 55.407 54.000 0.022 0.000 0.826 3 D CB 0.406 41.219 40.800 0.021 0.000 0.973 3 D HN 0.475 nan 8.370 nan 0.000 0.460 4 K N -0.300 120.124 120.400 0.039 0.000 2.571 4 K HA 0.346 4.667 4.320 0.001 0.000 0.252 4 K C -1.599 175.035 176.600 0.058 0.000 0.956 4 K CA -0.781 55.533 56.287 0.045 0.000 0.822 4 K CB 1.194 33.724 32.500 0.050 0.000 1.286 4 K HN 0.196 nan 8.250 nan 0.000 0.439 5 I N 0.485 121.083 120.570 0.046 0.000 2.689 5 I HA 0.555 4.725 4.170 0.001 0.000 0.299 5 I C -1.037 175.099 176.117 0.032 0.000 1.059 5 I CA -1.057 60.270 61.300 0.044 0.000 1.055 5 I CB 2.151 40.175 38.000 0.041 0.000 1.243 5 I HN 0.173 nan 8.210 nan 0.000 0.425 6 V N 6.115 126.037 119.914 0.014 0.000 2.432 6 V HA 0.319 4.440 4.120 0.001 0.000 0.275 6 V C 0.344 176.452 176.094 0.024 0.000 1.043 6 V CA -0.297 62.007 62.300 0.006 0.000 0.925 6 V CB 1.226 33.025 31.823 -0.040 0.000 0.985 6 V HN 0.515 nan 8.190 nan 0.000 0.466 7 I N 4.797 125.383 120.570 0.027 0.000 2.269 7 I HA 0.314 4.484 4.170 0.001 0.000 0.293 7 I C 0.921 177.037 176.117 -0.002 0.000 1.106 7 I CA -0.059 61.236 61.300 -0.009 0.000 1.248 7 I CB 0.923 38.897 38.000 -0.043 0.000 1.444 7 I HN 0.668 nan 8.210 nan 0.000 0.497 8 A N 6.251 129.074 122.820 0.006 0.000 3.091 8 A HA 0.348 4.669 4.320 0.001 0.000 0.264 8 A C 0.156 177.682 177.584 -0.097 0.000 1.673 8 A CA 0.047 52.083 52.037 -0.002 0.000 1.362 8 A CB -0.555 18.489 19.000 0.073 0.000 1.137 8 A HN 0.794 nan 8.150 nan 0.000 0.617 9 N N 0.056 118.647 118.700 -0.181 0.000 3.427 9 N HA 0.375 5.116 4.740 0.001 0.000 0.313 9 N C -1.022 174.183 175.510 -0.509 0.000 1.491 9 N CA -0.351 52.461 53.050 -0.397 0.000 0.870 9 N CB 1.155 39.454 38.487 -0.314 0.000 1.763 9 N HN 0.666 nan 8.380 nan 0.000 0.502 10 R N -0.876 119.263 120.500 -0.602 0.000 2.870 10 R HA 0.728 5.068 4.340 0.001 0.000 0.262 10 R C 0.561 176.527 176.300 -0.557 0.000 1.112 10 R CA -0.060 55.699 56.100 -0.568 0.000 0.976 10 R CB 0.136 29.951 30.300 -0.807 0.000 1.261 10 R HN 0.702 nan 8.270 nan 0.000 0.453 11 G N 0.955 109.396 108.800 -0.599 0.000 2.566 11 G HA2 -0.459 3.501 3.960 0.001 0.000 0.280 11 G HA3 -0.459 3.501 3.960 0.001 0.000 0.280 11 G C 0.665 175.125 174.900 -0.733 0.000 1.225 11 G CA 1.052 45.525 45.100 -1.044 0.000 0.966 11 G HN 1.008 nan 8.290 nan 0.000 0.560 12 E N -0.275 119.691 120.200 -0.391 0.000 2.106 12 E HA 0.063 4.413 4.350 0.001 0.000 0.192 12 E C 2.464 178.953 176.600 -0.185 0.000 0.984 12 E CA 2.029 58.362 56.400 -0.113 0.000 0.806 12 E CB -0.177 29.522 29.700 -0.001 0.000 0.750 12 E HN 0.760 nan 8.360 nan 0.000 0.458 13 I N 0.777 121.193 120.570 -0.256 0.000 2.394 13 I HA -0.000 4.170 4.170 0.001 0.000 0.251 13 I C 2.177 178.048 176.117 -0.410 0.000 1.136 13 I CA 1.127 62.236 61.300 -0.319 0.000 1.425 13 I CB -0.630 36.982 38.000 -0.645 0.000 1.079 13 I HN 0.248 nan 8.210 nan 0.000 0.425 14 A N -0.024 122.474 122.820 -0.537 0.000 1.898 14 A HA -0.177 4.144 4.320 0.001 0.000 0.216 14 A C 2.214 179.479 177.584 -0.530 0.000 1.181 14 A CA 1.763 53.367 52.037 -0.722 0.000 0.620 14 A CB -1.052 17.134 19.000 -1.356 0.000 0.819 14 A HN 0.455 nan 8.150 nan 0.000 0.442 15 L N -0.125 120.880 121.223 -0.364 0.000 2.046 15 L HA -0.113 4.227 4.340 0.001 0.000 0.208 15 L C 2.405 179.214 176.870 -0.102 0.000 1.077 15 L CA 2.462 57.231 54.840 -0.119 0.000 0.747 15 L CB -0.642 41.389 42.059 -0.046 0.000 0.896 15 L HN 0.440 nan 8.230 nan 0.000 0.432 16 R N 0.024 120.448 120.500 -0.126 0.000 2.083 16 R HA -0.138 4.203 4.340 0.001 0.000 0.237 16 R C 2.134 178.373 176.300 -0.102 0.000 1.137 16 R CA 2.209 58.265 56.100 -0.073 0.000 0.951 16 R CB -0.769 29.520 30.300 -0.017 0.000 0.851 16 R HN 0.508 nan 8.270 nan 0.000 0.434 17 I N 0.314 120.764 120.570 -0.201 0.000 2.252 17 I HA -0.223 3.947 4.170 0.001 0.000 0.245 17 I C 2.328 178.371 176.117 -0.124 0.000 1.102 17 I CA 1.091 62.251 61.300 -0.234 0.000 1.385 17 I CB -0.312 37.422 38.000 -0.442 0.000 1.064 17 I HN 0.235 nan 8.210 nan 0.000 0.414 18 L N 0.834 122.000 121.223 -0.096 0.000 2.042 18 L HA -0.243 4.097 4.340 0.001 0.000 0.210 18 L C 2.788 179.650 176.870 -0.013 0.000 1.076 18 L CA 1.682 56.508 54.840 -0.023 0.000 0.749 18 L CB -0.289 41.789 42.059 0.033 0.000 0.893 18 L HN 0.091 nan 8.230 nan 0.000 0.432 19 R N -0.358 120.132 120.500 -0.016 0.000 2.081 19 R HA -0.148 4.193 4.340 0.001 0.000 0.235 19 R C 2.359 178.658 176.300 -0.002 0.000 1.131 19 R CA 1.332 57.431 56.100 -0.002 0.000 0.960 19 R CB -0.620 29.682 30.300 0.003 0.000 0.856 19 R HN 0.570 nan 8.270 nan 0.000 0.436 20 A N 0.595 123.408 122.820 -0.011 0.000 1.902 20 A HA -0.202 4.118 4.320 0.001 0.000 0.217 20 A C 2.408 179.992 177.584 -0.001 0.000 1.181 20 A CA 1.561 53.595 52.037 -0.005 0.000 0.623 20 A CB -0.896 18.096 19.000 -0.013 0.000 0.818 20 A HN 0.466 nan 8.150 nan 0.000 0.443 21 C N -0.852 118.445 119.300 -0.005 0.000 2.432 21 C HA -0.087 4.373 4.460 0.001 0.000 0.277 21 C C 2.719 177.713 174.990 0.007 0.000 1.249 21 C CA 1.389 60.409 59.018 0.003 0.000 1.725 21 C CB -1.091 26.652 27.740 0.004 0.000 2.028 21 C HN 0.632 nan 8.230 nan 0.000 0.477 22 K N 0.526 120.930 120.400 0.006 0.000 2.097 22 K HA -0.159 4.161 4.320 0.001 0.000 0.206 22 K C 1.939 178.544 176.600 0.008 0.000 1.049 22 K CA 1.405 57.697 56.287 0.008 0.000 0.933 22 K CB -0.186 32.319 32.500 0.009 0.000 0.717 22 K HN 0.588 nan 8.250 nan 0.000 0.442 23 E N 0.396 120.601 120.200 0.008 0.000 2.110 23 E HA -0.156 4.195 4.350 0.001 0.000 0.193 23 E C 1.559 178.164 176.600 0.008 0.000 0.988 23 E CA 0.882 57.288 56.400 0.009 0.000 0.804 23 E CB 0.054 29.760 29.700 0.010 0.000 0.745 23 E HN 0.261 nan 8.360 nan 0.000 0.458 24 L N -0.542 120.686 121.223 0.007 0.000 2.592 24 L HA 0.175 4.516 4.340 0.001 0.000 0.227 24 L C 1.192 178.066 176.870 0.007 0.000 1.127 24 L CA 0.201 55.045 54.840 0.007 0.000 0.884 24 L CB 0.187 42.250 42.059 0.007 0.000 1.065 24 L HN 0.248 nan 8.230 nan 0.000 0.457 25 G N 1.283 110.088 108.800 0.008 0.000 2.176 25 G HA2 -0.289 3.671 3.960 0.001 0.000 0.252 25 G HA3 -0.289 3.671 3.960 0.001 0.000 0.252 25 G C 0.168 175.074 174.900 0.010 0.000 1.024 25 G CA -0.103 45.002 45.100 0.008 0.000 0.755 25 G HN 0.323 nan 8.290 nan 0.000 0.507 26 I N 0.516 121.093 120.570 0.011 0.000 2.371 26 I HA 0.235 4.405 4.170 0.001 0.000 0.290 26 I C 0.928 177.055 176.117 0.016 0.000 1.028 26 I CA -0.491 60.818 61.300 0.014 0.000 1.345 26 I CB 0.893 38.903 38.000 0.016 0.000 1.407 26 I HN 0.001 nan 8.210 nan 0.000 0.501 27 K N 4.260 124.671 120.400 0.019 0.000 2.382 27 K HA 0.218 4.539 4.320 0.001 0.000 0.275 27 K C 0.124 176.739 176.600 0.024 0.000 1.009 27 K CA -0.149 56.150 56.287 0.020 0.000 0.970 27 K CB 0.557 33.069 32.500 0.022 0.000 0.934 27 K HN 0.680 nan 8.250 nan 0.000 0.479 28 T N -1.749 112.819 114.554 0.023 0.000 2.855 28 T HA 0.476 4.827 4.350 0.001 0.000 0.281 28 T C -0.379 174.339 174.700 0.031 0.000 1.007 28 T CA -0.970 61.148 62.100 0.029 0.000 1.009 28 T CB 1.222 70.110 68.868 0.033 0.000 0.983 28 T HN 0.137 nan 8.240 nan 0.000 0.455 29 V N 2.325 122.261 119.914 0.036 0.000 2.378 29 V HA 0.682 4.802 4.120 0.001 0.000 0.288 29 V C 0.385 176.511 176.094 0.055 0.000 1.016 29 V CA -1.043 61.279 62.300 0.035 0.000 0.840 29 V CB 1.010 32.849 31.823 0.026 0.000 0.994 29 V HN 1.242 nan 8.190 nan 0.000 0.431 30 A N 5.514 128.368 122.820 0.057 0.000 2.316 30 A HA 0.672 4.993 4.320 0.001 0.000 0.311 30 A C -0.010 177.651 177.584 0.127 0.000 1.339 30 A CA -0.429 51.666 52.037 0.095 0.000 0.960 30 A CB 0.478 19.426 19.000 -0.086 0.000 1.152 30 A HN 1.175 nan 8.150 nan 0.000 0.547 31 V N 2.286 122.266 119.914 0.109 0.000 2.546 31 V HA 0.784 4.904 4.120 0.001 0.000 0.284 31 V C -0.336 175.820 176.094 0.102 0.000 1.050 31 V CA -0.296 62.014 62.300 0.016 0.000 0.981 31 V CB 0.250 32.040 31.823 -0.054 0.000 0.990 31 V HN 1.086 nan 8.190 nan 0.000 0.474 32 H N 1.330 120.358 119.070 -0.070 0.000 3.012 32 H HA 0.762 5.318 4.556 0.001 0.000 0.367 32 H C -0.163 175.013 175.328 -0.253 0.000 1.211 32 H CA -0.173 55.839 56.048 -0.061 0.000 1.139 32 H CB 1.043 30.825 29.762 0.032 0.000 1.838 32 H HN 0.931 nan 8.280 nan 0.000 0.550 33 S N 1.070 116.607 115.700 -0.272 0.000 2.600 33 S HA 0.073 4.544 4.470 0.001 0.000 0.265 33 S C 0.686 175.339 174.600 0.089 0.000 1.325 33 S CA -0.042 58.040 58.200 -0.196 0.000 1.002 33 S CB 0.947 64.091 63.200 -0.093 0.000 0.921 33 S HN 0.702 nan 8.310 nan 0.000 0.554 34 S N 1.229 116.941 115.700 0.020 0.000 2.419 34 S HA -0.047 4.423 4.470 0.001 0.000 0.233 34 S C 1.945 176.622 174.600 0.129 0.000 1.016 34 S CA 0.929 59.178 58.200 0.081 0.000 0.974 34 S CB -0.821 62.383 63.200 0.007 0.000 0.786 34 S HN 0.936 nan 8.310 nan 0.000 0.492 35 A N 0.929 123.834 122.820 0.141 0.000 2.167 35 A HA 0.039 4.359 4.320 0.001 0.000 0.214 35 A C 1.092 178.851 177.584 0.291 0.000 1.151 35 A CA 0.733 52.900 52.037 0.217 0.000 0.735 35 A CB -0.003 19.146 19.000 0.248 0.000 0.802 35 A HN 0.233 nan 8.150 nan 0.000 0.467 36 D N -1.209 119.369 120.400 0.297 0.000 2.501 36 D HA 0.119 4.759 4.640 0.001 0.000 0.226 36 D C 1.458 177.805 176.300 0.079 0.000 1.198 36 D CA -0.089 54.073 54.000 0.270 0.000 0.830 36 D CB 0.082 41.073 40.800 0.318 0.000 1.014 36 D HN 0.448 nan 8.370 nan 0.000 0.496 37 R N 0.649 121.168 120.500 0.031 0.000 2.159 37 R HA -0.091 4.250 4.340 0.001 0.000 0.237 37 R C 0.321 176.549 176.300 -0.120 0.000 1.131 37 R CA 1.249 57.233 56.100 -0.192 0.000 0.982 37 R CB 0.288 30.584 30.300 -0.006 0.000 0.868 37 R HN -0.063 nan 8.270 nan 0.000 0.453 38 D N 0.167 120.614 120.400 0.079 0.000 2.424 38 D HA 0.073 4.714 4.640 0.001 0.000 0.220 38 D C -0.144 176.345 176.300 0.315 0.000 1.150 38 D CA -0.095 54.023 54.000 0.197 0.000 0.831 38 D CB 0.270 41.247 40.800 0.295 0.000 0.981 38 D HN 0.219 nan 8.370 nan 0.000 0.500 39 L N 1.434 122.778 121.223 0.203 0.000 2.559 39 L HA -0.050 4.290 4.340 0.001 0.000 0.282 39 L C 2.083 179.005 176.870 0.088 0.000 1.232 39 L CA 0.237 55.172 54.840 0.158 0.000 0.885 39 L CB 0.945 43.073 42.059 0.115 0.000 1.131 39 L HN -0.119 nan 8.230 nan 0.000 0.498 40 K N 2.413 122.895 120.400 0.136 0.000 2.044 40 K HA -0.250 4.070 4.320 0.001 0.000 0.210 40 K C 2.043 178.660 176.600 0.029 0.000 1.049 40 K CA 2.031 58.366 56.287 0.081 0.000 0.927 40 K CB -0.110 32.456 32.500 0.110 0.000 0.713 40 K HN 0.824 nan 8.250 nan 0.000 0.443 41 H N -0.298 118.755 119.070 -0.029 0.000 2.423 41 H HA -0.049 4.508 4.556 0.001 0.000 0.297 41 H C 1.904 177.207 175.328 -0.042 0.000 1.075 41 H CA 1.299 57.319 56.048 -0.046 0.000 1.342 41 H CB -0.582 29.136 29.762 -0.075 0.000 1.395 41 H HN 0.012 nan 8.280 nan 0.000 0.530 42 V N 1.995 121.447 119.914 -0.770 0.000 2.295 42 V HA -0.251 3.869 4.120 0.001 0.000 0.246 42 V C 3.120 179.057 176.094 -0.261 0.000 1.049 42 V CA 1.725 63.689 62.300 -0.561 0.000 1.024 42 V CB -0.681 30.828 31.823 -0.525 0.000 0.648 42 V HN 0.286 nan 8.190 nan 0.000 0.447 43 L N -0.872 120.244 121.223 -0.179 0.000 2.275 43 L HA -0.102 4.238 4.340 0.001 0.000 0.215 43 L C 2.115 178.934 176.870 -0.084 0.000 1.119 43 L CA 1.156 55.929 54.840 -0.111 0.000 0.790 43 L CB -0.401 41.600 42.059 -0.097 0.000 0.919 43 L HN 0.313 nan 8.230 nan 0.000 0.443 44 L N -0.742 120.436 121.223 -0.076 0.000 2.513 44 L HA 0.237 4.578 4.340 0.001 0.000 0.222 44 L C 1.394 178.246 176.870 -0.031 0.000 1.096 44 L CA -0.441 54.375 54.840 -0.040 0.000 0.857 44 L CB -0.143 41.908 42.059 -0.014 0.000 1.026 44 L HN 0.091 nan 8.230 nan 0.000 0.469 45 A N 0.104 122.894 122.820 -0.050 0.000 2.425 45 A HA 0.021 4.342 4.320 0.001 0.000 0.242 45 A C 0.762 178.337 177.584 -0.016 0.000 1.077 45 A CA -0.233 51.789 52.037 -0.025 0.000 0.781 45 A CB 0.214 19.190 19.000 -0.040 0.000 1.020 45 A HN 0.170 nan 8.150 nan 0.000 0.494 46 D N 0.443 120.843 120.400 -0.000 0.000 2.144 46 D HA -0.041 4.600 4.640 0.001 0.000 0.199 46 D C 0.295 176.597 176.300 0.004 0.000 0.984 46 D CA 1.490 55.491 54.000 0.003 0.000 0.834 46 D CB 0.272 41.078 40.800 0.009 0.000 0.955 46 D HN 0.744 nan 8.370 nan 0.000 0.465 47 E N -0.883 119.322 120.200 0.008 0.000 2.367 47 E HA 0.395 4.746 4.350 0.001 0.000 0.273 47 E C -0.758 175.854 176.600 0.020 0.000 0.903 47 E CA -0.574 55.834 56.400 0.014 0.000 0.764 47 E CB 2.598 32.309 29.700 0.018 0.000 1.252 47 E HN -0.036 nan 8.360 nan 0.000 0.446 48 T N -1.823 112.752 114.554 0.034 0.000 2.893 48 T HA 0.685 5.035 4.350 0.001 0.000 0.293 48 T C -0.878 173.862 174.700 0.066 0.000 1.027 48 T CA -0.705 61.443 62.100 0.081 0.000 0.988 48 T CB 1.270 70.206 68.868 0.112 0.000 1.043 48 T HN 0.144 nan 8.240 nan 0.000 0.461 49 V N 1.871 121.798 119.914 0.021 0.000 2.569 49 V HA 0.419 4.540 4.120 0.001 0.000 0.301 49 V C 0.309 176.170 176.094 -0.387 0.000 1.044 49 V CA -1.223 61.014 62.300 -0.105 0.000 0.874 49 V CB 1.384 33.154 31.823 -0.087 0.000 1.002 49 V HN 1.302 nan 8.190 nan 0.000 0.424 50 C N 6.892 125.919 119.300 -0.454 0.000 2.566 50 C HA 0.422 4.883 4.460 0.001 0.000 0.393 50 C C 1.648 176.412 174.990 -0.377 0.000 1.309 50 C CA -0.169 58.459 59.018 -0.651 0.000 1.801 50 C CB -1.237 26.296 27.740 -0.345 0.000 2.493 50 C HN 0.899 nan 8.230 nan 0.000 0.575 51 I N 4.366 124.694 120.570 -0.403 0.000 4.018 51 I HA 0.549 4.719 4.170 0.001 0.000 0.337 51 I C 0.771 176.734 176.117 -0.256 0.000 1.327 51 I CA 0.409 61.535 61.300 -0.290 0.000 1.100 51 I CB -0.512 37.310 38.000 -0.297 0.000 1.025 51 I HN 0.819 nan 8.210 nan 0.000 0.396 52 G N 1.395 110.044 108.800 -0.251 0.000 2.369 52 G HA2 0.157 4.118 3.960 0.001 0.000 0.293 52 G HA3 0.157 4.118 3.960 0.001 0.000 0.293 52 G C -3.332 171.465 174.900 -0.171 0.000 1.301 52 G CA -0.823 44.166 45.100 -0.186 0.000 0.913 52 G HN -0.087 nan 8.290 nan 0.000 0.540 53 P HA 0.399 nan 4.420 nan 0.000 0.274 53 P C 1.283 178.491 177.300 -0.153 0.000 1.260 53 P CA 0.783 63.807 63.100 -0.127 0.000 0.793 53 P CB 0.469 32.104 31.700 -0.109 0.000 1.048 54 A N 0.821 123.501 122.820 -0.232 0.000 1.884 54 A HA -0.097 4.224 4.320 0.001 0.000 0.219 54 A C -1.106 176.357 177.584 -0.202 0.000 1.197 54 A CA 1.633 53.449 52.037 -0.368 0.000 0.637 54 A CB -2.732 15.560 19.000 -1.179 0.000 0.827 54 A HN 0.546 nan 8.150 nan 0.000 0.450 55 P HA 0.133 nan 4.420 nan 0.000 0.265 55 P C 0.576 177.951 177.300 0.124 0.000 1.193 55 P CA 0.455 63.547 63.100 -0.014 0.000 0.765 55 P CB 0.802 32.493 31.700 -0.016 0.000 0.823 56 S N 1.821 117.698 115.700 0.296 0.000 2.382 56 S HA -0.139 4.332 4.470 0.001 0.000 0.228 56 S C 1.899 176.607 174.600 0.180 0.000 1.027 56 S CA 1.019 59.452 58.200 0.387 0.000 0.991 56 S CB -0.740 62.843 63.200 0.638 0.000 0.823 56 S HN 0.422 nan 8.310 nan 0.000 0.469 57 V N 1.894 121.887 119.914 0.132 0.000 2.453 57 V HA -0.179 3.941 4.120 0.001 0.000 0.252 57 V C 1.766 177.865 176.094 0.008 0.000 1.068 57 V CA 1.672 64.012 62.300 0.067 0.000 1.070 57 V CB -0.332 31.524 31.823 0.056 0.000 0.664 57 V HN 0.331 nan 8.190 nan 0.000 0.461 58 K N -0.051 120.340 120.400 -0.016 0.000 2.379 58 K HA 0.160 4.480 4.320 0.001 0.000 0.194 58 K C 1.629 178.152 176.600 -0.129 0.000 1.031 58 K CA 1.019 57.268 56.287 -0.064 0.000 1.037 58 K CB 0.505 32.964 32.500 -0.068 0.000 0.824 58 K HN 0.753 nan 8.250 nan 0.000 0.516 59 S N -1.204 114.391 115.700 -0.176 0.000 4.163 59 S HA 0.042 4.512 4.470 0.001 0.000 0.164 59 S C 1.617 175.961 174.600 -0.428 0.000 0.896 59 S CA -0.316 57.658 58.200 -0.376 0.000 1.125 59 S CB -0.584 62.269 63.200 -0.578 0.000 1.698 59 S HN 0.027 nan 8.310 nan 0.000 0.817 60 Y N 2.413 122.565 120.300 -0.247 0.000 2.483 60 Y HA 0.316 4.867 4.550 0.001 0.000 0.291 60 Y C 1.797 177.494 175.900 -0.338 0.000 1.143 60 Y CA 0.617 58.428 58.100 -0.481 0.000 1.289 60 Y CB -0.509 37.271 38.460 -1.132 0.000 0.983 60 Y HN 0.242 nan 8.280 nan 0.000 0.556 61 L N -0.410 120.788 121.223 -0.041 0.000 2.728 61 L HA 0.154 4.495 4.340 0.001 0.000 0.238 61 L C 0.465 177.289 176.870 -0.077 0.000 1.143 61 L CA -0.149 54.677 54.840 -0.023 0.000 0.937 61 L CB -0.007 42.111 42.059 0.099 0.000 1.225 61 L HN -0.017 nan 8.230 nan 0.000 0.507 62 N N 1.504 120.139 118.700 -0.109 0.000 2.555 62 N HA 0.180 4.920 4.740 0.001 0.000 0.244 62 N C 1.022 176.484 175.510 -0.080 0.000 1.114 62 N CA 0.085 53.084 53.050 -0.085 0.000 0.963 62 N CB 0.503 38.930 38.487 -0.100 0.000 1.276 62 N HN 0.175 nan 8.380 nan 0.000 0.510 63 I N 3.752 124.298 120.570 -0.040 0.000 2.118 63 I HA -0.212 3.959 4.170 0.001 0.000 0.241 63 I C -0.688 175.477 176.117 0.081 0.000 1.070 63 I CA 1.150 62.482 61.300 0.053 0.000 1.327 63 I CB -0.980 37.114 38.000 0.157 0.000 1.034 63 I HN 0.403 nan 8.210 nan 0.000 0.405 64 P HA -0.159 nan 4.420 nan 0.000 0.216 64 P C 1.451 178.755 177.300 0.007 0.000 1.150 64 P CA 1.802 64.922 63.100 0.033 0.000 0.837 64 P CB -0.037 31.674 31.700 0.018 0.000 0.786 65 A N -0.766 122.039 122.820 -0.026 0.000 1.898 65 A HA -0.157 4.163 4.320 0.001 0.000 0.216 65 A C 2.199 179.747 177.584 -0.061 0.000 1.181 65 A CA 1.372 53.374 52.037 -0.058 0.000 0.620 65 A CB -1.567 17.373 19.000 -0.100 0.000 0.819 65 A HN 0.105 nan 8.150 nan 0.000 0.442 66 I N 0.013 120.552 120.570 -0.051 0.000 2.202 66 I HA -0.221 3.949 4.170 0.001 0.000 0.242 66 I C 2.180 178.278 176.117 -0.032 0.000 1.091 66 I CA 0.886 62.163 61.300 -0.037 0.000 1.368 66 I CB -0.285 37.712 38.000 -0.006 0.000 1.058 66 I HN 0.230 nan 8.210 nan 0.000 0.410 67 I N 0.275 120.853 120.570 0.013 0.000 2.208 67 I HA -0.299 3.872 4.170 0.001 0.000 0.245 67 I C 2.806 178.922 176.117 -0.002 0.000 1.097 67 I CA 1.598 62.878 61.300 -0.032 0.000 1.363 67 I CB -1.410 36.630 38.000 0.066 0.000 1.051 67 I HN 0.267 nan 8.210 nan 0.000 0.413 68 S N 0.884 116.595 115.700 0.018 0.000 2.359 68 S HA -0.187 4.284 4.470 0.001 0.000 0.224 68 S C 2.291 176.900 174.600 0.014 0.000 1.035 68 S CA 1.705 59.922 58.200 0.028 0.000 1.018 68 S CB -0.235 62.970 63.200 0.008 0.000 0.876 68 S HN 0.472 nan 8.310 nan 0.000 0.448 69 A N 1.565 124.370 122.820 -0.025 0.000 1.883 69 A HA 0.085 4.406 4.320 0.001 0.000 0.217 69 A C 2.526 180.099 177.584 -0.018 0.000 1.186 69 A CA 2.168 54.185 52.037 -0.033 0.000 0.624 69 A CB -1.538 17.424 19.000 -0.064 0.000 0.822 69 A HN 0.874 nan 8.150 nan 0.000 0.444 70 A N -0.452 122.324 122.820 -0.074 0.000 1.933 70 A HA -0.178 4.143 4.320 0.001 0.000 0.218 70 A C 1.931 179.622 177.584 0.179 0.000 1.175 70 A CA 1.741 53.707 52.037 -0.118 0.000 0.628 70 A CB -0.499 18.102 19.000 -0.665 0.000 0.814 70 A HN 0.668 nan 8.150 nan 0.000 0.444 71 E N -0.146 120.207 120.200 0.254 0.000 2.028 71 E HA -0.157 4.193 4.350 0.001 0.000 0.191 71 E C 2.009 178.698 176.600 0.149 0.000 0.988 71 E CA 1.456 58.038 56.400 0.303 0.000 0.799 71 E CB -0.428 29.413 29.700 0.234 0.000 0.755 71 E HN 0.880 nan 8.360 nan 0.000 0.447 72 I N -0.131 120.493 120.570 0.090 0.000 2.361 72 I HA -0.156 4.014 4.170 0.001 0.000 0.251 72 I C 2.353 178.500 176.117 0.050 0.000 1.133 72 I CA 1.626 62.958 61.300 0.053 0.000 1.413 72 I CB -0.703 37.314 38.000 0.029 0.000 1.073 72 I HN -0.012 nan 8.210 nan 0.000 0.424 73 T N -1.761 112.828 114.554 0.059 0.000 3.100 73 T HA 0.346 4.696 4.350 0.001 0.000 0.253 73 T C 1.606 176.346 174.700 0.067 0.000 1.118 73 T CA 0.330 62.461 62.100 0.051 0.000 1.058 73 T CB -0.195 68.698 68.868 0.041 0.000 0.953 73 T HN 0.792 nan 8.240 nan 0.000 0.515 74 G N 1.457 110.314 108.800 0.096 0.000 2.176 74 G HA2 -0.034 3.926 3.960 0.001 0.000 0.252 74 G HA3 -0.034 3.926 3.960 0.001 0.000 0.252 74 G C 0.286 175.260 174.900 0.123 0.000 1.024 74 G CA -0.044 45.113 45.100 0.095 0.000 0.755 74 G HN 1.159 nan 8.290 nan 0.000 0.507 75 A N -0.869 122.062 122.820 0.185 0.000 2.406 75 A HA 0.686 5.006 4.320 0.001 0.000 0.243 75 A C 1.687 179.462 177.584 0.317 0.000 1.082 75 A CA 0.799 52.957 52.037 0.203 0.000 0.786 75 A CB 0.818 19.906 19.000 0.147 0.000 1.029 75 A HN 1.666 nan 8.150 nan 0.000 0.495 76 V N -2.447 117.609 119.914 0.235 0.000 3.605 76 V HA 0.644 4.764 4.120 0.001 0.000 0.284 76 V C 0.508 176.778 176.094 0.292 0.000 1.386 76 V CA 0.827 63.257 62.300 0.216 0.000 1.053 76 V CB -0.890 30.981 31.823 0.080 0.000 0.857 76 V HN 1.766 nan 8.190 nan 0.000 0.436 77 A N 0.167 123.137 122.820 0.250 0.000 2.606 77 A HA 0.864 5.184 4.320 0.001 0.000 0.293 77 A C -1.334 176.274 177.584 0.040 0.000 1.082 77 A CA -0.610 51.513 52.037 0.142 0.000 0.685 77 A CB 1.649 20.683 19.000 0.057 0.000 1.284 77 A HN 0.308 nan 8.150 nan 0.000 0.408 78 I N 1.922 122.483 120.570 -0.015 0.000 2.466 78 I HA 0.315 4.486 4.170 0.001 0.000 0.289 78 I C -0.824 175.247 176.117 -0.076 0.000 1.026 78 I CA -0.550 60.733 61.300 -0.028 0.000 1.078 78 I CB 1.940 39.932 38.000 -0.013 0.000 1.249 78 I HN 0.731 nan 8.210 nan 0.000 0.429 79 H N 8.591 127.592 119.070 -0.115 0.000 2.556 79 H HA 0.345 4.901 4.556 0.001 0.000 0.310 79 H C -2.092 173.171 175.328 -0.108 0.000 1.057 79 H CA -2.279 53.666 56.048 -0.173 0.000 1.264 79 H CB 2.027 31.701 29.762 -0.146 0.000 1.404 79 H HN 0.324 nan 8.280 nan 0.000 0.462 80 P HA 0.103 nan 4.420 nan 0.000 0.255 80 P C 0.838 178.231 177.300 0.154 0.000 1.248 80 P CA 0.923 64.146 63.100 0.205 0.000 0.807 80 P CB 0.767 32.644 31.700 0.296 0.000 1.150 81 G N 1.073 110.013 108.800 0.235 0.000 2.574 81 G HA2 -0.257 3.703 3.960 0.001 0.000 0.286 81 G HA3 -0.257 3.703 3.960 0.001 0.000 0.286 81 G C -0.511 174.415 174.900 0.043 0.000 1.212 81 G CA 0.545 45.611 45.100 -0.055 0.000 0.979 81 G HN 0.448 nan 8.290 nan 0.000 0.557 82 Y N -1.277 119.060 120.300 0.062 0.000 2.630 82 Y HA 0.712 5.262 4.550 0.001 0.000 0.337 82 Y C 1.030 176.944 175.900 0.023 0.000 1.051 82 Y CA -0.481 57.648 58.100 0.048 0.000 1.121 82 Y CB 0.709 39.181 38.460 0.020 0.000 1.299 82 Y HN 2.564 nan 8.280 nan 0.000 0.498 83 G N 0.965 109.927 108.800 0.270 0.000 2.601 83 G HA2 -0.255 3.705 3.960 0.001 0.000 0.261 83 G HA3 -0.255 3.705 3.960 0.001 0.000 0.261 83 G C 0.107 175.038 174.900 0.052 0.000 1.289 83 G CA 0.464 45.583 45.100 0.033 0.000 0.920 83 G HN 1.321 nan 8.290 nan 0.000 0.571 84 F N -2.029 117.951 119.950 0.049 0.000 2.944 84 F HA -0.326 4.201 4.527 0.001 0.000 0.240 84 F C 2.341 178.143 175.800 0.004 0.000 1.478 84 F CA 2.294 60.300 58.000 0.011 0.000 1.867 84 F CB -1.172 37.802 39.000 -0.043 0.000 0.505 84 F HN 0.436 nan 8.300 nan 0.000 0.300 85 L N 0.356 121.697 121.223 0.196 0.000 2.640 85 L HA 0.099 4.439 4.340 0.001 0.000 0.230 85 L C 1.964 178.994 176.870 0.267 0.000 1.123 85 L CA 0.658 55.532 54.840 0.057 0.000 0.900 85 L CB -0.260 41.513 42.059 -0.477 0.000 1.146 85 L HN 0.539 nan 8.230 nan 0.000 0.484 86 S N -0.483 115.385 115.700 0.280 0.000 2.419 86 S HA -0.164 4.307 4.470 0.001 0.000 0.233 86 S C 1.288 176.082 174.600 0.325 0.000 1.016 86 S CA 0.982 59.387 58.200 0.340 0.000 0.974 86 S CB -0.118 63.227 63.200 0.242 0.000 0.786 86 S HN 0.532 nan 8.310 nan 0.000 0.492 87 E N 1.025 121.361 120.200 0.226 0.000 2.651 87 E HA 0.234 4.585 4.350 0.001 0.000 0.208 87 E C -0.559 176.122 176.600 0.135 0.000 0.997 87 E CA -0.329 56.172 56.400 0.169 0.000 1.020 87 E CB 0.227 29.997 29.700 0.116 0.000 1.052 87 E HN 0.345 nan 8.360 nan 0.000 0.465 88 N N 1.160 119.962 118.700 0.171 0.000 2.439 88 N HA 0.113 4.853 4.740 0.001 0.000 0.243 88 N C 0.593 176.158 175.510 0.092 0.000 1.088 88 N CA 0.039 53.173 53.050 0.140 0.000 0.940 88 N CB 1.267 39.855 38.487 0.170 0.000 1.180 88 N HN 0.113 nan 8.380 nan 0.000 0.505 89 A N 4.476 127.316 122.820 0.033 0.000 1.933 89 A HA -0.171 4.149 4.320 0.001 0.000 0.218 89 A C 1.824 179.367 177.584 -0.068 0.000 1.175 89 A CA 1.157 53.170 52.037 -0.040 0.000 0.628 89 A CB -0.189 18.799 19.000 -0.021 0.000 0.814 89 A HN 0.670 nan 8.150 nan 0.000 0.444 90 N N -0.951 117.748 118.700 -0.001 0.000 2.166 90 N HA -0.123 4.618 4.740 0.001 0.000 0.186 90 N C 1.418 176.938 175.510 0.016 0.000 1.019 90 N CA 1.410 54.463 53.050 0.005 0.000 0.856 90 N CB -0.628 37.884 38.487 0.043 0.000 0.993 90 N HN 0.627 nan 8.380 nan 0.000 0.426 91 F N 1.567 121.461 119.950 -0.094 0.000 2.102 91 F HA -0.137 4.390 4.527 0.001 0.000 0.298 91 F C 2.201 177.844 175.800 -0.262 0.000 1.105 91 F CA 1.375 59.313 58.000 -0.104 0.000 1.239 91 F CB -0.136 38.849 39.000 -0.024 0.000 0.991 91 F HN 0.037 nan 8.300 nan 0.000 0.474 92 A N 0.107 122.533 122.820 -0.657 0.000 1.883 92 A HA -0.302 4.018 4.320 0.001 0.000 0.217 92 A C 2.180 179.337 177.584 -0.712 0.000 1.186 92 A CA 2.045 53.302 52.037 -1.299 0.000 0.624 92 A CB -1.176 17.071 19.000 -1.256 0.000 0.822 92 A HN 0.615 nan 8.150 nan 0.000 0.444 93 E N -1.037 118.926 120.200 -0.395 0.000 2.051 93 E HA -0.309 4.042 4.350 0.001 0.000 0.192 93 E C 2.215 178.703 176.600 -0.186 0.000 0.991 93 E CA 1.599 57.863 56.400 -0.226 0.000 0.799 93 E CB -0.147 29.471 29.700 -0.136 0.000 0.748 93 E HN 0.593 nan 8.360 nan 0.000 0.449 94 Q N 0.393 120.081 119.800 -0.186 0.000 2.084 94 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 94 Q C 2.092 178.018 176.000 -0.124 0.000 0.978 94 Q CA 1.711 57.447 55.803 -0.113 0.000 0.844 94 Q CB -0.354 28.357 28.738 -0.045 0.000 0.898 94 Q HN 0.233 nan 8.270 nan 0.000 0.426 95 V N 0.977 120.710 119.914 -0.301 0.000 2.282 95 V HA -0.299 3.822 4.120 0.001 0.000 0.249 95 V C 2.164 178.284 176.094 0.043 0.000 1.057 95 V CA 2.414 64.606 62.300 -0.180 0.000 1.032 95 V CB -0.595 31.024 31.823 -0.340 0.000 0.645 95 V HN 0.469 nan 8.190 nan 0.000 0.447 96 E N -0.509 119.659 120.200 -0.053 0.000 2.106 96 E HA -0.191 4.159 4.350 0.001 0.000 0.192 96 E C 2.487 179.077 176.600 -0.017 0.000 0.984 96 E CA 0.892 57.284 56.400 -0.014 0.000 0.806 96 E CB -0.173 29.496 29.700 -0.052 0.000 0.750 96 E HN 0.500 nan 8.360 nan 0.000 0.458 97 R N 0.414 120.896 120.500 -0.031 0.000 2.096 97 R HA -0.053 4.287 4.340 0.001 0.000 0.235 97 R C 2.192 178.488 176.300 -0.007 0.000 1.127 97 R CA 1.250 57.337 56.100 -0.023 0.000 0.968 97 R CB -0.047 30.238 30.300 -0.024 0.000 0.861 97 R HN -0.017 nan 8.270 nan 0.000 0.440 98 S N -0.860 114.867 115.700 0.045 0.000 2.607 98 S HA 0.076 4.546 4.470 0.001 0.000 0.224 98 S C 1.063 175.592 174.600 -0.118 0.000 0.969 98 S CA 0.755 58.997 58.200 0.069 0.000 0.927 98 S CB 0.783 64.152 63.200 0.281 0.000 0.772 98 S HN 0.681 nan 8.310 nan 0.000 0.533 99 G N 0.672 109.400 108.800 -0.120 0.000 2.131 99 G HA2 -0.224 3.736 3.960 0.001 0.000 0.223 99 G HA3 -0.224 3.736 3.960 0.001 0.000 0.223 99 G C -0.112 174.582 174.900 -0.344 0.000 0.990 99 G CA -0.504 44.448 45.100 -0.248 0.000 0.671 99 G HN 0.415 nan 8.290 nan 0.000 0.521 100 F N 0.120 120.054 119.950 -0.026 0.000 2.399 100 F HA 0.696 5.223 4.527 0.001 0.000 0.328 100 F C 1.186 176.981 175.800 -0.009 0.000 1.084 100 F CA -1.208 56.783 58.000 -0.015 0.000 1.053 100 F CB 0.954 39.947 39.000 -0.011 0.000 1.209 100 F HN -0.053 nan 8.300 nan 0.000 0.502 101 I N 2.439 123.125 120.570 0.194 0.000 2.496 101 I HA 0.030 4.201 4.170 0.001 0.000 0.285 101 I C -0.519 175.677 176.117 0.132 0.000 1.080 101 I CA -0.029 61.339 61.300 0.113 0.000 1.404 101 I CB 0.433 38.462 38.000 0.048 0.000 1.403 101 I HN 0.424 nan 8.210 nan 0.000 0.539 102 F N 7.578 127.495 119.950 -0.055 0.000 2.391 102 F HA 0.455 4.983 4.527 0.001 0.000 0.359 102 F C 0.265 175.991 175.800 -0.124 0.000 1.122 102 F CA -0.647 57.287 58.000 -0.109 0.000 1.120 102 F CB 0.592 39.502 39.000 -0.150 0.000 1.142 102 F HN 0.260 nan 8.300 nan 0.000 0.483 103 I N 7.406 127.552 120.570 -0.706 0.000 2.270 103 I HA 0.381 4.552 4.170 0.001 0.000 0.300 103 I C 0.634 176.219 176.117 -0.888 0.000 1.186 103 I CA 0.326 61.224 61.300 -0.670 0.000 1.431 103 I CB -1.008 36.604 38.000 -0.646 0.000 1.485 103 I HN 0.794 nan 8.210 nan 0.000 0.650 104 G N 6.071 114.541 108.800 -0.551 0.000 2.325 104 G HA2 0.347 4.308 3.960 0.001 0.000 0.295 104 G HA3 0.347 4.308 3.960 0.001 0.000 0.295 104 G C -3.316 171.561 174.900 -0.038 0.000 1.274 104 G CA -0.683 44.245 45.100 -0.287 0.000 0.857 104 G HN 0.112 nan 8.290 nan 0.000 0.499 105 P HA 0.352 nan 4.420 nan 0.000 0.279 105 P C -0.507 176.800 177.300 0.012 0.000 1.282 105 P CA -0.571 62.437 63.100 -0.154 0.000 0.788 105 P CB 0.542 32.087 31.700 -0.258 0.000 1.139 106 K N 0.012 120.377 120.400 -0.058 0.000 2.380 106 K HA 0.153 4.473 4.320 0.001 0.000 0.267 106 K C 1.440 178.003 176.600 -0.061 0.000 0.990 106 K CA 0.143 56.401 56.287 -0.048 0.000 0.946 106 K CB 0.109 32.582 32.500 -0.045 0.000 0.937 106 K HN 0.461 nan 8.250 nan 0.000 0.491 107 A N 2.947 125.702 122.820 -0.109 0.000 1.940 107 A HA -0.170 4.150 4.320 0.001 0.000 0.219 107 A C 1.723 179.274 177.584 -0.056 0.000 1.176 107 A CA 1.365 53.328 52.037 -0.123 0.000 0.631 107 A CB -0.149 18.756 19.000 -0.158 0.000 0.814 107 A HN 0.725 nan 8.150 nan 0.000 0.446 108 E N -0.456 119.721 120.200 -0.038 0.000 2.204 108 E HA -0.096 4.254 4.350 0.001 0.000 0.194 108 E C 2.030 178.634 176.600 0.007 0.000 0.989 108 E CA 1.530 57.920 56.400 -0.016 0.000 0.824 108 E CB -0.463 29.228 29.700 -0.014 0.000 0.756 108 E HN 0.653 nan 8.360 nan 0.000 0.477 109 T N 1.499 116.064 114.554 0.018 0.000 2.812 109 T HA -0.028 4.322 4.350 0.001 0.000 0.264 109 T C 2.150 176.896 174.700 0.077 0.000 1.042 109 T CA 0.619 62.757 62.100 0.064 0.000 1.140 109 T CB -0.122 68.800 68.868 0.089 0.000 0.870 109 T HN 0.108 nan 8.240 nan 0.000 0.445 110 I N 1.828 122.432 120.570 0.056 0.000 2.163 110 I HA -0.262 3.908 4.170 0.001 0.000 0.243 110 I C 2.775 178.915 176.117 0.038 0.000 1.085 110 I CA 1.511 62.848 61.300 0.061 0.000 1.347 110 I CB -0.436 37.591 38.000 0.044 0.000 1.044 110 I HN 0.278 nan 8.210 nan 0.000 0.408 111 R N 0.673 121.184 120.500 0.018 0.000 2.092 111 R HA -0.130 4.210 4.340 0.001 0.000 0.231 111 R C 2.302 178.609 176.300 0.011 0.000 1.119 111 R CA 1.014 57.120 56.100 0.011 0.000 0.970 111 R CB -0.890 29.412 30.300 0.003 0.000 0.864 111 R HN 0.233 nan 8.270 nan 0.000 0.440 112 L N 0.995 122.228 121.223 0.016 0.000 2.012 112 L HA -0.096 4.244 4.340 0.001 0.000 0.210 112 L C 1.966 178.846 176.870 0.015 0.000 1.073 112 L CA 1.873 56.720 54.840 0.013 0.000 0.748 112 L CB -0.212 41.859 42.059 0.019 0.000 0.891 112 L HN 0.155 nan 8.230 nan 0.000 0.431 113 M N -1.154 118.465 119.600 0.032 0.000 2.541 113 M HA 0.192 4.672 4.480 0.001 0.000 0.252 113 M C 2.021 178.338 176.300 0.028 0.000 1.125 113 M CA 0.886 56.209 55.300 0.038 0.000 1.091 113 M CB -1.495 31.128 32.600 0.038 0.000 1.420 113 M HN 0.378 nan 8.290 nan 0.000 0.486 114 G N -0.072 108.738 108.800 0.017 0.000 2.494 114 G HA2 -0.103 3.858 3.960 0.001 0.000 0.216 114 G HA3 -0.103 3.858 3.960 0.001 0.000 0.216 114 G C 0.120 175.005 174.900 -0.025 0.000 1.140 114 G CA -0.006 45.094 45.100 -0.001 0.000 0.801 114 G HN 0.425 nan 8.290 nan 0.000 0.536 115 D N -0.338 120.051 120.400 -0.018 0.000 2.316 115 D HA 0.295 4.935 4.640 0.001 0.000 0.245 115 D C 1.471 177.745 176.300 -0.042 0.000 1.171 115 D CA -0.282 53.699 54.000 -0.031 0.000 0.856 115 D CB 0.948 41.735 40.800 -0.021 0.000 1.090 115 D HN 0.010 nan 8.370 nan 0.000 0.476 116 K N 2.167 122.532 120.400 -0.058 0.000 2.097 116 K HA -0.085 4.236 4.320 0.001 0.000 0.205 116 K C 1.751 178.193 176.600 -0.264 0.000 1.050 116 K CA 0.723 56.947 56.287 -0.105 0.000 0.938 116 K CB 0.061 32.546 32.500 -0.025 0.000 0.718 116 K HN 0.324 nan 8.250 nan 0.000 0.442 117 V N 1.795 121.528 119.914 -0.302 0.000 2.295 117 V HA -0.279 3.841 4.120 0.001 0.000 0.246 117 V C 2.542 178.545 176.094 -0.153 0.000 1.049 117 V CA 2.325 64.445 62.300 -0.299 0.000 1.024 117 V CB -0.547 31.172 31.823 -0.174 0.000 0.648 117 V HN 0.453 nan 8.190 nan 0.000 0.447 118 S N 0.822 116.467 115.700 -0.091 0.000 2.383 118 S HA -0.114 4.357 4.470 0.001 0.000 0.227 118 S C 2.119 176.688 174.600 -0.052 0.000 1.026 118 S CA 1.249 59.414 58.200 -0.057 0.000 0.981 118 S CB -0.535 62.645 63.200 -0.033 0.000 0.818 118 S HN 0.562 nan 8.310 nan 0.000 0.472 119 A N 2.282 125.081 122.820 -0.035 0.000 1.865 119 A HA 0.016 4.336 4.320 0.001 0.000 0.217 119 A C 2.251 179.806 177.584 -0.049 0.000 1.191 119 A CA 1.674 53.712 52.037 0.001 0.000 0.623 119 A CB -1.012 18.052 19.000 0.106 0.000 0.826 119 A HN 0.560 nan 8.150 nan 0.000 0.444 120 I N -0.236 120.334 120.570 -0.002 0.000 2.208 120 I HA -0.309 3.861 4.170 0.001 0.000 0.245 120 I C 2.969 179.031 176.117 -0.091 0.000 1.097 120 I CA 1.139 62.428 61.300 -0.018 0.000 1.363 120 I CB -0.295 37.694 38.000 -0.019 0.000 1.051 120 I HN 0.374 nan 8.210 nan 0.000 0.413 121 A N 0.576 123.345 122.820 -0.084 0.000 1.902 121 A HA -0.191 4.129 4.320 0.001 0.000 0.217 121 A C 2.534 180.069 177.584 -0.082 0.000 1.181 121 A CA 1.913 53.908 52.037 -0.070 0.000 0.623 121 A CB -0.893 18.074 19.000 -0.056 0.000 0.818 121 A HN 0.441 nan 8.150 nan 0.000 0.443 122 A N -0.921 121.843 122.820 -0.094 0.000 1.902 122 A HA -0.125 4.195 4.320 0.001 0.000 0.217 122 A C 2.176 179.670 177.584 -0.150 0.000 1.181 122 A CA 2.024 54.003 52.037 -0.097 0.000 0.623 122 A CB -0.463 18.492 19.000 -0.076 0.000 0.818 122 A HN 0.428 nan 8.150 nan 0.000 0.443 123 M N -0.515 118.932 119.600 -0.256 0.000 2.132 123 M HA -0.075 4.405 4.480 0.001 0.000 0.263 123 M C 2.075 178.244 176.300 -0.218 0.000 1.065 123 M CA 1.723 56.805 55.300 -0.363 0.000 1.122 123 M CB -1.183 30.923 32.600 -0.824 0.000 1.365 123 M HN 0.504 nan 8.290 nan 0.000 0.411 124 K N 0.450 120.763 120.400 -0.145 0.000 2.057 124 K HA -0.194 4.127 4.320 0.001 0.000 0.207 124 K C 2.141 178.701 176.600 -0.067 0.000 1.049 124 K CA 1.404 57.648 56.287 -0.072 0.000 0.931 124 K CB -0.018 32.462 32.500 -0.033 0.000 0.714 124 K HN 0.171 nan 8.250 nan 0.000 0.440 125 K N -0.052 120.305 120.400 -0.072 0.000 2.097 125 K HA -0.106 4.214 4.320 0.001 0.000 0.206 125 K C 1.731 178.290 176.600 -0.069 0.000 1.049 125 K CA 1.271 57.523 56.287 -0.059 0.000 0.933 125 K CB -0.091 32.377 32.500 -0.052 0.000 0.717 125 K HN 0.195 nan 8.250 nan 0.000 0.442 126 A N -0.116 122.647 122.820 -0.095 0.000 2.167 126 A HA 0.127 4.447 4.320 0.001 0.000 0.214 126 A C 1.372 178.884 177.584 -0.121 0.000 1.151 126 A CA 1.135 53.108 52.037 -0.106 0.000 0.735 126 A CB -0.308 18.617 19.000 -0.126 0.000 0.802 126 A HN 0.574 nan 8.150 nan 0.000 0.467 127 G N -2.048 106.684 108.800 -0.112 0.000 2.159 127 G HA2 -0.163 3.798 3.960 0.001 0.000 0.227 127 G HA3 -0.163 3.798 3.960 0.001 0.000 0.227 127 G C 0.076 174.896 174.900 -0.135 0.000 0.986 127 G CA -0.001 45.032 45.100 -0.111 0.000 0.651 127 G HN 0.743 nan 8.290 nan 0.000 0.523 128 V N 3.249 123.075 119.914 -0.146 0.000 2.461 128 V HA 0.423 4.543 4.120 0.001 0.000 0.275 128 V C -1.168 174.931 176.094 0.009 0.000 1.047 128 V CA -1.293 60.939 62.300 -0.114 0.000 0.955 128 V CB 1.288 32.989 31.823 -0.204 0.000 0.988 128 V HN 0.252 nan 8.190 nan 0.000 0.471 129 P HA 0.204 nan 4.420 nan 0.000 0.271 129 P C -0.655 176.824 177.300 0.297 0.000 1.216 129 P CA -0.083 63.117 63.100 0.166 0.000 0.771 129 P CB 0.707 32.488 31.700 0.136 0.000 0.864 130 C N 1.950 121.417 119.300 0.278 0.000 2.771 130 C HA 0.404 4.864 4.460 0.001 0.000 0.333 130 C C 0.328 175.570 174.990 0.419 0.000 1.267 130 C CA -0.670 58.561 59.018 0.356 0.000 1.721 130 C CB 2.000 29.887 27.740 0.245 0.000 2.222 130 C HN 0.364 nan 8.230 nan 0.000 0.485 131 V N 3.015 123.150 119.914 0.370 0.000 2.529 131 V HA 0.128 4.249 4.120 0.001 0.000 0.292 131 V C -2.041 174.153 176.094 0.167 0.000 1.028 131 V CA -0.587 61.856 62.300 0.237 0.000 1.074 131 V CB -0.123 31.762 31.823 0.102 0.000 0.958 131 V HN 0.756 nan 8.190 nan 0.000 0.481 132 P HA 0.232 nan 4.420 nan 0.000 0.258 132 P C 0.392 177.727 177.300 0.058 0.000 1.172 132 P CA 0.929 64.078 63.100 0.082 0.000 0.762 132 P CB 0.313 32.040 31.700 0.045 0.000 0.764 133 G N 0.989 109.831 108.800 0.071 0.000 2.664 133 G HA2 0.316 4.276 3.960 0.001 0.000 0.303 133 G HA3 0.316 4.276 3.960 0.001 0.000 0.303 133 G C 0.703 175.644 174.900 0.068 0.000 1.243 133 G CA -0.008 45.138 45.100 0.077 0.000 0.826 133 G HN 0.283 nan 8.290 nan 0.000 0.498 134 S N -0.282 115.471 115.700 0.090 0.000 2.481 134 S HA 0.055 4.525 4.470 0.001 0.000 0.231 134 S C 0.453 175.087 174.600 0.056 0.000 0.996 134 S CA 1.326 59.568 58.200 0.070 0.000 0.942 134 S CB -0.219 63.036 63.200 0.091 0.000 0.768 134 S HN 0.697 nan 8.310 nan 0.000 0.520 135 D N 1.664 122.097 120.400 0.055 0.000 2.689 135 D HA -0.038 4.602 4.640 0.001 0.000 0.237 135 D C 0.495 176.804 176.300 0.015 0.000 1.148 135 D CA 1.320 55.336 54.000 0.027 0.000 0.656 135 D CB -1.781 39.034 40.800 0.024 0.000 1.050 135 D HN 0.932 nan 8.370 nan 0.000 0.426 136 G N -0.837 107.972 108.800 0.016 0.000 2.369 136 G HA2 0.266 4.227 3.960 0.001 0.000 0.307 136 G HA3 0.266 4.227 3.960 0.001 0.000 0.307 136 G C -3.177 171.756 174.900 0.056 0.000 1.327 136 G CA -0.729 44.380 45.100 0.015 0.000 0.963 136 G HN 0.034 nan 8.290 nan 0.000 0.590 137 P HA 0.456 nan 4.420 nan 0.000 0.274 137 P C -0.167 177.179 177.300 0.076 0.000 1.237 137 P CA -0.287 62.865 63.100 0.086 0.000 0.793 137 P CB 0.865 32.602 31.700 0.062 0.000 0.977 138 L N 1.194 122.466 121.223 0.082 0.000 2.292 138 L HA 0.453 4.793 4.340 0.001 0.000 0.284 138 L C 1.450 178.347 176.870 0.044 0.000 1.065 138 L CA -0.302 54.572 54.840 0.057 0.000 0.806 138 L CB 0.908 42.997 42.059 0.050 0.000 1.175 138 L HN 0.502 nan 8.230 nan 0.000 0.431 139 G N 1.128 109.949 108.800 0.035 0.000 2.574 139 G HA2 0.113 4.074 3.960 0.001 0.000 0.248 139 G HA3 0.113 4.074 3.960 0.001 0.000 0.248 139 G C 0.224 175.139 174.900 0.026 0.000 1.422 139 G CA -0.255 44.862 45.100 0.029 0.000 1.051 139 G HN 0.653 nan 8.290 nan 0.000 0.560 140 D N -0.727 119.686 120.400 0.022 0.000 2.327 140 D HA 0.003 4.644 4.640 0.001 0.000 0.205 140 D C 0.032 176.343 176.300 0.018 0.000 0.989 140 D CA 0.199 54.211 54.000 0.020 0.000 0.873 140 D CB 0.286 41.096 40.800 0.017 0.000 0.955 140 D HN 0.213 nan 8.370 nan 0.000 0.515 141 D N 1.112 121.523 120.400 0.019 0.000 2.349 141 D HA -0.025 4.615 4.640 0.001 0.000 0.266 141 D C 1.247 177.559 176.300 0.020 0.000 1.293 141 D CA 0.013 54.024 54.000 0.018 0.000 0.926 141 D CB 0.623 41.433 40.800 0.017 0.000 1.090 141 D HN -0.210 nan 8.370 nan 0.000 0.502 142 M N 2.312 121.924 119.600 0.020 0.000 2.476 142 M HA -0.062 4.419 4.480 0.001 0.000 0.262 142 M C 0.913 177.228 176.300 0.025 0.000 1.079 142 M CA 0.675 55.989 55.300 0.023 0.000 1.104 142 M CB -0.292 32.321 32.600 0.022 0.000 1.409 142 M HN 0.350 nan 8.290 nan 0.000 0.467 143 D N 0.621 121.034 120.400 0.022 0.000 2.117 143 D HA -0.098 4.542 4.640 0.001 0.000 0.198 143 D C 1.989 178.303 176.300 0.022 0.000 0.982 143 D CA 1.186 55.199 54.000 0.022 0.000 0.828 143 D CB 0.142 40.953 40.800 0.018 0.000 0.967 143 D HN 0.283 nan 8.370 nan 0.000 0.464 144 K N 0.048 120.460 120.400 0.020 0.000 2.103 144 K HA -0.023 4.297 4.320 0.001 0.000 0.204 144 K C 1.675 178.286 176.600 0.019 0.000 1.052 144 K CA 0.637 56.935 56.287 0.019 0.000 0.945 144 K CB 0.045 32.556 32.500 0.019 0.000 0.722 144 K HN 0.056 nan 8.250 nan 0.000 0.443 145 N N 1.020 119.733 118.700 0.020 0.000 2.166 145 N HA -0.158 4.582 4.740 0.001 0.000 0.186 145 N C 1.675 177.194 175.510 0.016 0.000 1.019 145 N CA 1.075 54.135 53.050 0.017 0.000 0.856 145 N CB -0.138 38.362 38.487 0.022 0.000 0.993 145 N HN 0.156 nan 8.380 nan 0.000 0.426 146 R N 0.461 120.980 120.500 0.032 0.000 2.115 146 R HA 0.107 4.448 4.340 0.001 0.000 0.226 146 R C 1.856 178.178 176.300 0.036 0.000 1.100 146 R CA 0.958 57.088 56.100 0.051 0.000 0.980 146 R CB -0.042 30.294 30.300 0.061 0.000 0.875 146 R HN 0.176 nan 8.270 nan 0.000 0.445 147 A N 0.406 123.240 122.820 0.024 0.000 2.014 147 A HA -0.056 4.264 4.320 0.001 0.000 0.218 147 A C 1.947 179.534 177.584 0.004 0.000 1.163 147 A CA 0.856 52.904 52.037 0.018 0.000 0.652 147 A CB -0.228 18.783 19.000 0.018 0.000 0.808 147 A HN 0.267 nan 8.150 nan 0.000 0.449 148 I N -0.398 120.169 120.570 -0.005 0.000 2.193 148 I HA -0.195 3.975 4.170 0.001 0.000 0.240 148 I C 2.964 179.043 176.117 -0.064 0.000 1.084 148 I CA 0.958 62.247 61.300 -0.020 0.000 1.365 148 I CB -0.336 37.658 38.000 -0.009 0.000 1.064 148 I HN 0.310 nan 8.210 nan 0.000 0.410 149 A N 0.768 123.524 122.820 -0.107 0.000 1.908 149 A HA -0.247 4.073 4.320 0.001 0.000 0.218 149 A C 2.306 179.740 177.584 -0.250 0.000 1.181 149 A CA 1.825 53.696 52.037 -0.277 0.000 0.627 149 A CB -0.473 18.310 19.000 -0.362 0.000 0.818 149 A HN 0.338 nan 8.150 nan 0.000 0.445 150 K N -1.155 119.203 120.400 -0.070 0.000 2.167 150 K HA -0.051 4.269 4.320 0.001 0.000 0.203 150 K C 2.347 178.945 176.600 -0.005 0.000 1.052 150 K CA 0.956 57.248 56.287 0.009 0.000 0.956 150 K CB -0.116 32.419 32.500 0.059 0.000 0.735 150 K HN 0.491 nan 8.250 nan 0.000 0.451 151 R N 1.354 121.845 120.500 -0.014 0.000 2.081 151 R HA -0.134 4.207 4.340 0.001 0.000 0.235 151 R C 2.022 178.315 176.300 -0.011 0.000 1.131 151 R CA 1.410 57.507 56.100 -0.005 0.000 0.960 151 R CB -0.204 30.096 30.300 -0.001 0.000 0.856 151 R HN 0.097 nan 8.270 nan 0.000 0.436 152 I N -0.569 119.979 120.570 -0.037 0.000 2.141 152 I HA 0.094 4.264 4.170 0.001 0.000 0.236 152 I C 0.877 176.970 176.117 -0.041 0.000 1.071 152 I CA 1.007 62.283 61.300 -0.040 0.000 1.345 152 I CB -0.256 37.705 38.000 -0.065 0.000 1.066 152 I HN 0.423 nan 8.210 nan 0.000 0.406 153 G N -0.246 108.508 108.800 -0.078 0.000 3.101 153 G HA2 -0.069 3.892 3.960 0.001 0.000 0.672 153 G HA3 -0.069 3.892 3.960 0.001 0.000 0.672 153 G C -0.951 173.925 174.900 -0.040 0.000 1.331 153 G CA -1.026 44.058 45.100 -0.026 0.000 0.925 153 G HN 0.010 nan 8.290 nan 0.000 0.596 154 Y N 2.324 122.635 120.300 0.018 0.000 2.550 154 Y HA 0.383 4.933 4.550 0.001 0.000 0.343 154 Y C -0.501 175.420 175.900 0.035 0.000 1.245 154 Y CA -0.042 58.071 58.100 0.022 0.000 1.462 154 Y CB 0.457 38.924 38.460 0.011 0.000 1.340 154 Y HN 0.551 nan 8.280 nan 0.000 0.604 155 P HA 0.321 nan 4.420 nan 0.000 0.276 155 P C -1.108 176.263 177.300 0.118 0.000 1.252 155 P CA -0.378 62.898 63.100 0.293 0.000 0.802 155 P CB 1.281 33.115 31.700 0.224 0.000 1.035 156 V N -1.461 118.469 119.914 0.026 0.000 3.113 156 V HA 0.700 4.821 4.120 0.001 0.000 0.316 156 V C -0.410 175.676 176.094 -0.013 0.000 1.125 156 V CA -1.137 61.136 62.300 -0.045 0.000 1.026 156 V CB 1.958 33.650 31.823 -0.218 0.000 1.080 156 V HN 0.552 nan 8.190 nan 0.000 0.444 157 I N 1.794 122.363 120.570 -0.002 0.000 2.498 157 I HA 0.555 4.726 4.170 0.001 0.000 0.290 157 I C -1.202 174.852 176.117 -0.106 0.000 1.032 157 I CA -0.888 60.389 61.300 -0.040 0.000 1.073 157 I CB 1.660 39.708 38.000 0.079 0.000 1.251 157 I HN 0.577 nan 8.210 nan 0.000 0.426 158 I N 7.211 127.705 120.570 -0.127 0.000 2.331 158 I HA 0.400 4.571 4.170 0.001 0.000 0.292 158 I C -0.174 175.799 176.117 -0.241 0.000 0.998 158 I CA -0.421 60.776 61.300 -0.171 0.000 1.267 158 I CB 0.804 38.746 38.000 -0.097 0.000 1.386 158 I HN 0.538 nan 8.210 nan 0.000 0.476 159 K N 3.887 124.013 120.400 -0.457 0.000 2.318 159 K HA 0.729 5.050 4.320 0.001 0.000 0.249 159 K C -0.515 175.884 176.600 -0.335 0.000 0.942 159 K CA -0.767 55.227 56.287 -0.488 0.000 0.808 159 K CB 2.717 34.744 32.500 -0.787 0.000 1.189 159 K HN 0.704 nan 8.250 nan 0.000 0.428 160 A N 1.181 123.951 122.820 -0.083 0.000 2.450 160 A HA 0.087 4.407 4.320 0.001 0.000 0.255 160 A C 1.146 178.802 177.584 0.121 0.000 1.096 160 A CA -0.001 52.073 52.037 0.061 0.000 0.778 160 A CB 0.849 19.955 19.000 0.176 0.000 1.031 160 A HN 0.784 nan 8.150 nan 0.000 0.494 161 S N 2.250 118.064 115.700 0.189 0.000 2.371 161 S HA 0.002 4.473 4.470 0.001 0.000 0.224 161 S C 1.478 176.076 174.600 -0.003 0.000 1.029 161 S CA 1.475 59.783 58.200 0.180 0.000 0.978 161 S CB -0.266 63.021 63.200 0.145 0.000 0.833 161 S HN 1.143 nan 8.310 nan 0.000 0.466 162 G N 0.177 108.938 108.800 -0.065 0.000 3.678 162 G HA2 0.563 4.523 3.960 0.001 0.000 0.287 162 G HA3 0.563 4.523 3.960 0.001 0.000 0.287 162 G C 0.145 174.725 174.900 -0.535 0.000 1.280 162 G CA 0.137 45.146 45.100 -0.152 0.000 1.118 162 G HN 0.757 nan 8.290 nan 0.000 0.563 163 G N -1.713 106.624 108.800 -0.772 0.000 2.466 163 G HA2 0.632 4.592 3.960 0.001 0.000 0.291 163 G HA3 0.632 4.592 3.960 0.001 0.000 0.291 163 G C -0.625 173.872 174.900 -0.672 0.000 1.460 163 G CA 0.091 44.364 45.100 -1.378 0.000 0.791 163 G HN 0.666 nan 8.290 nan 0.000 0.505 164 G N -1.958 106.599 108.800 -0.406 0.000 2.714 164 G HA2 1.035 4.995 3.960 0.001 0.000 0.292 164 G HA3 1.035 4.995 3.960 0.001 0.000 0.292 164 G C 0.283 175.201 174.900 0.030 0.000 1.308 164 G CA 0.257 45.285 45.100 -0.121 0.000 0.964 164 G HN 2.351 nan 8.290 nan 0.000 0.484 165 G N -1.674 107.135 108.800 0.015 0.000 2.655 165 G HA2 0.362 4.323 3.960 0.001 0.000 0.680 165 G HA3 0.362 4.323 3.960 0.001 0.000 0.680 165 G C 1.068 175.966 174.900 -0.002 0.000 1.302 165 G CA 0.250 45.374 45.100 0.041 0.000 0.872 165 G HN 1.804 nan 8.290 nan 0.000 0.540 166 G N -0.517 108.289 108.800 0.010 0.000 2.443 166 G HA2 0.058 4.018 3.960 0.001 0.000 0.219 166 G HA3 0.058 4.018 3.960 0.001 0.000 0.219 166 G C 0.953 175.868 174.900 0.024 0.000 1.131 166 G CA 1.139 46.220 45.100 -0.033 0.000 0.775 166 G HN 0.771 nan 8.290 nan 0.000 0.547 167 R N 0.081 120.626 120.500 0.076 0.000 2.449 167 R HA 0.393 4.733 4.340 0.001 0.000 0.296 167 R C 1.086 177.463 176.300 0.128 0.000 1.047 167 R CA 0.747 56.893 56.100 0.076 0.000 1.018 167 R CB 0.328 30.658 30.300 0.051 0.000 0.962 167 R HN 0.269 nan 8.270 nan 0.000 0.428 168 G N 3.116 111.958 108.800 0.071 0.000 2.248 168 G HA2 -0.272 3.689 3.960 0.001 0.000 0.263 168 G HA3 -0.272 3.689 3.960 0.001 0.000 0.263 168 G C -0.188 174.736 174.900 0.039 0.000 1.082 168 G CA -0.266 44.889 45.100 0.091 0.000 0.863 168 G HN 0.497 nan 8.290 nan 0.000 0.495 169 M N -0.723 118.873 119.600 -0.007 0.000 2.324 169 M HA 0.539 5.020 4.480 0.001 0.000 0.288 169 M C -0.090 176.178 176.300 -0.053 0.000 1.097 169 M CA -0.591 54.676 55.300 -0.054 0.000 0.928 169 M CB 2.488 35.039 32.600 -0.082 0.000 1.648 169 M HN 0.192 nan 8.290 nan 0.000 0.460 170 R N 1.642 122.098 120.500 -0.074 0.000 2.533 170 R HA 0.627 4.968 4.340 0.001 0.000 0.288 170 R C -1.385 174.841 176.300 -0.122 0.000 1.039 170 R CA -0.704 55.348 56.100 -0.081 0.000 0.909 170 R CB 2.713 32.980 30.300 -0.056 0.000 1.195 170 R HN 0.468 nan 8.270 nan 0.000 0.438 171 V N 4.017 123.818 119.914 -0.189 0.000 2.461 171 V HA 0.270 4.390 4.120 0.001 0.000 0.275 171 V C 0.087 176.090 176.094 -0.152 0.000 1.047 171 V CA -0.544 61.578 62.300 -0.297 0.000 0.955 171 V CB 1.403 32.855 31.823 -0.617 0.000 0.988 171 V HN 0.405 nan 8.190 nan 0.000 0.471 172 V N 6.267 126.143 119.914 -0.064 0.000 2.459 172 V HA 0.471 4.591 4.120 0.001 0.000 0.295 172 V C 0.693 176.900 176.094 0.189 0.000 1.029 172 V CA -0.603 61.735 62.300 0.064 0.000 0.874 172 V CB 1.536 33.442 31.823 0.138 0.000 0.985 172 V HN 0.848 nan 8.190 nan 0.000 0.438 173 R N 2.397 122.943 120.500 0.076 0.000 2.437 173 R HA 0.460 4.800 4.340 0.001 0.000 0.257 173 R C 0.626 176.696 176.300 -0.383 0.000 0.927 173 R CA 0.295 56.395 56.100 0.001 0.000 1.078 173 R CB 1.381 31.657 30.300 -0.041 0.000 1.161 173 R HN 0.828 nan 8.270 nan 0.000 0.529 174 G N -0.558 107.957 108.800 -0.475 0.000 2.677 174 G HA2 0.091 4.052 3.960 0.001 0.000 0.291 174 G HA3 0.091 4.052 3.960 0.001 0.000 0.291 174 G C -0.769 173.913 174.900 -0.364 0.000 1.435 174 G CA -0.555 44.124 45.100 -0.701 0.000 0.826 174 G HN -0.197 nan 8.290 nan 0.000 0.491 175 D N 0.330 120.570 120.400 -0.267 0.000 2.263 175 D HA -0.071 4.570 4.640 0.001 0.000 0.208 175 D C 2.501 178.796 176.300 -0.008 0.000 0.971 175 D CA 1.389 55.387 54.000 -0.003 0.000 0.867 175 D CB 0.127 40.939 40.800 0.020 0.000 0.929 175 D HN 0.455 nan 8.370 nan 0.000 0.492 176 A N 0.625 123.413 122.820 -0.053 0.000 1.968 176 A HA -0.125 4.196 4.320 0.001 0.000 0.217 176 A C 1.933 179.504 177.584 -0.022 0.000 1.169 176 A CA 1.087 53.103 52.037 -0.035 0.000 0.638 176 A CB -0.137 18.835 19.000 -0.048 0.000 0.812 176 A HN 0.033 nan 8.150 nan 0.000 0.446 177 E N -0.845 119.339 120.200 -0.026 0.000 2.442 177 E HA 0.071 4.421 4.350 0.001 0.000 0.195 177 E C 1.615 178.224 176.600 0.015 0.000 1.030 177 E CA 0.027 56.420 56.400 -0.011 0.000 0.869 177 E CB -0.102 29.584 29.700 -0.023 0.000 0.857 177 E HN 0.468 nan 8.360 nan 0.000 0.505 178 L N 0.672 121.920 121.223 0.042 0.000 2.046 178 L HA -0.131 4.210 4.340 0.001 0.000 0.208 178 L C 2.038 178.929 176.870 0.035 0.000 1.077 178 L CA 1.944 56.823 54.840 0.065 0.000 0.747 178 L CB -0.723 41.403 42.059 0.113 0.000 0.896 178 L HN 0.140 nan 8.230 nan 0.000 0.432 179 A N -1.125 121.711 122.820 0.026 0.000 1.865 179 A HA -0.291 4.029 4.320 0.001 0.000 0.217 179 A C 2.213 179.803 177.584 0.011 0.000 1.191 179 A CA 2.049 54.097 52.037 0.017 0.000 0.623 179 A CB -0.683 18.326 19.000 0.014 0.000 0.826 179 A HN 0.627 nan 8.150 nan 0.000 0.444 180 Q N -0.478 119.326 119.800 0.006 0.000 2.119 180 Q HA -0.081 4.259 4.340 0.001 0.000 0.201 180 Q C 2.455 178.455 176.000 -0.001 0.000 0.972 180 Q CA 1.578 57.382 55.803 0.001 0.000 0.847 180 Q CB -0.129 28.607 28.738 -0.003 0.000 0.903 180 Q HN 0.647 nan 8.270 nan 0.000 0.433 181 S N 0.612 116.312 115.700 -0.001 0.000 2.368 181 S HA -0.089 4.381 4.470 0.001 0.000 0.224 181 S C 1.904 176.500 174.600 -0.007 0.000 1.029 181 S CA 0.891 59.087 58.200 -0.007 0.000 0.988 181 S CB -0.142 63.053 63.200 -0.008 0.000 0.838 181 S HN 0.298 nan 8.310 nan 0.000 0.462 182 I N 2.001 122.571 120.570 -0.000 0.000 2.286 182 I HA -0.176 3.994 4.170 0.001 0.000 0.248 182 I C 2.609 178.729 176.117 0.005 0.000 1.115 182 I CA 1.335 62.636 61.300 0.001 0.000 1.392 182 I CB -0.456 37.549 38.000 0.008 0.000 1.065 182 I HN 0.363 nan 8.210 nan 0.000 0.418 183 S N 0.627 116.331 115.700 0.006 0.000 2.395 183 S HA -0.080 4.390 4.470 0.001 0.000 0.225 183 S C 2.026 176.628 174.600 0.004 0.000 1.027 183 S CA 0.664 58.868 58.200 0.007 0.000 0.965 183 S CB -0.395 62.809 63.200 0.006 0.000 0.812 183 S HN 0.336 nan 8.310 nan 0.000 0.482 184 M N 1.414 121.014 119.600 -0.001 0.000 2.175 184 M HA -0.048 4.433 4.480 0.001 0.000 0.264 184 M C 2.215 178.513 176.300 -0.003 0.000 1.063 184 M CA 1.579 56.876 55.300 -0.004 0.000 1.119 184 M CB -0.814 31.781 32.600 -0.008 0.000 1.377 184 M HN 0.391 nan 8.290 nan 0.000 0.415 185 T N -0.446 114.107 114.554 -0.002 0.000 2.904 185 T HA -0.104 4.247 4.350 0.001 0.000 0.267 185 T C 1.748 176.462 174.700 0.023 0.000 1.059 185 T CA 1.021 63.123 62.100 0.004 0.000 1.137 185 T CB -0.250 68.610 68.868 -0.014 0.000 0.879 185 T HN 0.378 nan 8.240 nan 0.000 0.467 186 R N 1.038 121.551 120.500 0.022 0.000 2.075 186 R HA 0.035 4.376 4.340 0.001 0.000 0.232 186 R C 2.540 178.859 176.300 0.030 0.000 1.126 186 R CA 1.309 57.430 56.100 0.034 0.000 0.963 186 R CB -0.381 29.936 30.300 0.029 0.000 0.858 186 R HN 0.352 nan 8.270 nan 0.000 0.435 187 A N 0.857 123.686 122.820 0.014 0.000 1.872 187 A HA -0.127 4.194 4.320 0.001 0.000 0.214 187 A C 1.867 179.444 177.584 -0.011 0.000 1.187 187 A CA 1.426 53.465 52.037 0.003 0.000 0.614 187 A CB -0.369 18.629 19.000 -0.003 0.000 0.826 187 A HN 0.477 nan 8.150 nan 0.000 0.442 188 E N -0.315 119.875 120.200 -0.016 0.000 2.204 188 E HA -0.033 4.318 4.350 0.001 0.000 0.194 188 E C 2.139 178.692 176.600 -0.078 0.000 0.989 188 E CA 0.689 57.061 56.400 -0.048 0.000 0.824 188 E CB -0.187 29.491 29.700 -0.036 0.000 0.756 188 E HN 0.623 nan 8.360 nan 0.000 0.477 189 A N 1.424 124.252 122.820 0.014 0.000 1.929 189 A HA -0.145 4.176 4.320 0.001 0.000 0.216 189 A C 2.023 179.650 177.584 0.072 0.000 1.176 189 A CA 1.078 53.188 52.037 0.123 0.000 0.628 189 A CB -0.169 18.973 19.000 0.236 0.000 0.816 189 A HN 0.014 nan 8.150 nan 0.000 0.444 190 K N -0.290 120.131 120.400 0.035 0.000 2.155 190 K HA 0.022 4.343 4.320 0.001 0.000 0.203 190 K C 2.007 178.592 176.600 -0.024 0.000 1.052 190 K CA 0.978 57.280 56.287 0.026 0.000 0.948 190 K CB -0.216 32.298 32.500 0.024 0.000 0.728 190 K HN 0.367 nan 8.250 nan 0.000 0.448 191 A N 0.492 123.271 122.820 -0.069 0.000 1.970 191 A HA 0.048 4.369 4.320 0.001 0.000 0.216 191 A C 2.082 179.568 177.584 -0.162 0.000 1.170 191 A CA 1.472 53.454 52.037 -0.093 0.000 0.645 191 A CB -0.295 18.653 19.000 -0.086 0.000 0.816 191 A HN 0.421 nan 8.150 nan 0.000 0.447 192 A N -1.203 121.426 122.820 -0.317 0.000 1.887 192 A HA 0.383 4.703 4.320 0.001 0.000 0.210 192 A C 1.486 178.786 177.584 -0.473 0.000 1.221 192 A CA 0.837 52.539 52.037 -0.558 0.000 0.635 192 A CB -0.327 18.028 19.000 -1.075 0.000 0.881 192 A HN 0.452 nan 8.150 nan 0.000 0.456 193 F N 0.150 120.112 119.950 0.021 0.000 2.664 193 F HA 0.240 4.768 4.527 0.001 0.000 0.303 193 F C 1.218 177.033 175.800 0.025 0.000 1.092 193 F CA 0.454 58.468 58.000 0.025 0.000 1.305 193 F CB 0.265 39.282 39.000 0.029 0.000 1.054 193 F HN 0.101 nan 8.300 nan 0.000 0.565 194 S N 0.536 116.302 115.700 0.110 0.000 3.257 194 S HA -0.287 4.184 4.470 0.001 0.000 0.300 194 S C -0.103 174.557 174.600 0.100 0.000 1.275 194 S CA 1.057 59.305 58.200 0.081 0.000 1.023 194 S CB -1.677 61.565 63.200 0.069 0.000 1.180 194 S HN 0.583 nan 8.310 nan 0.000 0.660 195 N N 1.402 120.192 118.700 0.149 0.000 2.461 195 N HA 0.344 5.085 4.740 0.001 0.000 0.284 195 N C -0.156 175.437 175.510 0.138 0.000 1.049 195 N CA -0.467 52.663 53.050 0.133 0.000 0.889 195 N CB 1.317 39.887 38.487 0.138 0.000 1.365 195 N HN 0.174 nan 8.380 nan 0.000 0.499 196 D N 3.100 123.557 120.400 0.094 0.000 2.340 196 D HA -0.020 4.620 4.640 0.001 0.000 0.220 196 D C 0.342 176.692 176.300 0.084 0.000 1.039 196 D CA -0.108 53.941 54.000 0.083 0.000 0.866 196 D CB 0.021 40.855 40.800 0.056 0.000 0.913 196 D HN 0.466 nan 8.370 nan 0.000 0.523 197 M N 1.883 121.538 119.600 0.092 0.000 2.238 197 M HA 0.146 4.626 4.480 0.001 0.000 0.350 197 M C -0.534 175.838 176.300 0.121 0.000 1.321 197 M CA -0.091 55.265 55.300 0.094 0.000 1.097 197 M CB 0.851 33.502 32.600 0.086 0.000 1.713 197 M HN -0.026 nan 8.290 nan 0.000 0.455 198 V N 3.473 123.458 119.914 0.119 0.000 3.102 198 V HA 0.809 4.930 4.120 0.001 0.000 0.312 198 V C -1.436 174.773 176.094 0.191 0.000 1.135 198 V CA -0.858 61.511 62.300 0.116 0.000 1.022 198 V CB 1.706 33.548 31.823 0.032 0.000 1.056 198 V HN 0.914 nan 8.190 nan 0.000 0.436 199 Y N 0.600 120.910 120.300 0.017 0.000 2.638 199 Y HA 0.868 5.418 4.550 0.001 0.000 0.339 199 Y C -0.760 175.147 175.900 0.011 0.000 1.084 199 Y CA -1.724 56.385 58.100 0.014 0.000 1.068 199 Y CB 2.169 40.639 38.460 0.017 0.000 1.294 199 Y HN 0.910 nan 8.280 nan 0.000 0.480 200 M N 2.346 122.007 119.600 0.101 0.000 2.393 200 M HA 0.503 4.983 4.480 0.001 0.000 0.316 200 M C -1.747 174.608 176.300 0.091 0.000 1.087 200 M CA -0.312 54.988 55.300 -0.000 0.000 0.937 200 M CB 2.315 34.910 32.600 -0.007 0.000 1.668 200 M HN 0.996 nan 8.290 nan 0.000 0.438 201 E N 2.636 122.857 120.200 0.035 0.000 2.429 201 E HA 0.406 4.756 4.350 0.001 0.000 0.276 201 E C -1.604 175.005 176.600 0.015 0.000 0.953 201 E CA -1.240 55.199 56.400 0.065 0.000 0.787 201 E CB 1.945 31.726 29.700 0.134 0.000 1.307 201 E HN 0.573 nan 8.360 nan 0.000 0.458 202 K N 1.079 121.474 120.400 -0.008 0.000 2.451 202 K HA -0.020 4.301 4.320 0.001 0.000 0.280 202 K C -1.143 175.471 176.600 0.023 0.000 1.020 202 K CA -0.176 56.096 56.287 -0.026 0.000 1.008 202 K CB 0.274 32.726 32.500 -0.081 0.000 0.917 202 K HN 0.524 nan 8.250 nan 0.000 0.478 203 Y N 6.146 126.408 120.300 -0.063 0.000 2.585 203 Y HA 0.137 4.688 4.550 0.001 0.000 0.354 203 Y C -0.517 175.366 175.900 -0.029 0.000 1.024 203 Y CA -0.369 57.715 58.100 -0.027 0.000 1.321 203 Y CB 0.156 38.618 38.460 0.004 0.000 1.151 203 Y HN 0.422 nan 8.280 nan 0.000 0.525 204 L N 6.490 127.506 121.223 -0.345 0.000 2.410 204 L HA 0.099 4.440 4.340 0.001 0.000 0.273 204 L C 1.306 177.976 176.870 -0.334 0.000 1.144 204 L CA -0.174 54.485 54.840 -0.302 0.000 0.863 204 L CB 0.760 42.642 42.059 -0.295 0.000 1.140 204 L HN 0.616 nan 8.230 nan 0.000 0.463 205 E N 2.234 122.344 120.200 -0.150 0.000 2.076 205 E HA -0.060 4.290 4.350 0.001 0.000 0.190 205 E C 0.176 176.806 176.600 0.050 0.000 0.979 205 E CA 1.196 57.565 56.400 -0.051 0.000 0.807 205 E CB 0.145 29.853 29.700 0.014 0.000 0.761 205 E HN 0.648 nan 8.360 nan 0.000 0.454 206 N N 1.063 119.779 118.700 0.027 0.000 2.765 206 N HA 0.172 4.913 4.740 0.001 0.000 0.277 206 N C -2.723 172.793 175.510 0.010 0.000 1.750 206 N CA -0.862 52.235 53.050 0.077 0.000 0.827 206 N CB 1.783 40.315 38.487 0.076 0.000 1.200 206 N HN 0.018 nan 8.380 nan 0.000 0.494 207 P HA 0.355 nan 4.420 nan 0.000 0.285 207 P C -0.694 176.620 177.300 0.023 0.000 1.269 207 P CA -0.485 62.601 63.100 -0.024 0.000 0.844 207 P CB 1.729 33.400 31.700 -0.048 0.000 1.094 208 R N -0.064 120.500 120.500 0.107 0.000 2.536 208 R HA 0.383 4.724 4.340 0.001 0.000 0.279 208 R C 0.124 176.551 176.300 0.212 0.000 1.001 208 R CA -0.638 55.564 56.100 0.169 0.000 1.027 208 R CB 0.478 30.917 30.300 0.232 0.000 1.096 208 R HN 0.614 nan 8.270 nan 0.000 0.502 209 H N 1.240 120.380 119.070 0.118 0.000 2.761 209 H HA 0.336 4.892 4.556 0.001 0.000 0.284 209 H C -1.170 174.255 175.328 0.161 0.000 1.105 209 H CA -0.491 55.637 56.048 0.134 0.000 1.352 209 H CB 0.536 30.348 29.762 0.082 0.000 1.423 209 H HN 0.114 nan 8.280 nan 0.000 0.464 210 V N 6.362 126.386 119.914 0.184 0.000 2.540 210 V HA 0.263 4.384 4.120 0.001 0.000 0.302 210 V C -0.523 175.737 176.094 0.277 0.000 1.035 210 V CA -0.790 61.657 62.300 0.244 0.000 0.873 210 V CB 1.554 33.482 31.823 0.175 0.000 0.992 210 V HN 0.916 nan 8.190 nan 0.000 0.428 211 E N 5.087 125.456 120.200 0.281 0.000 2.317 211 E HA 0.667 5.018 4.350 0.001 0.000 0.270 211 E C -1.680 175.077 176.600 0.261 0.000 0.885 211 E CA -0.976 55.608 56.400 0.307 0.000 0.760 211 E CB 2.693 32.563 29.700 0.282 0.000 1.227 211 E HN 0.373 nan 8.360 nan 0.000 0.434 212 I N 2.250 123.013 120.570 0.322 0.000 2.339 212 I HA 0.184 4.354 4.170 0.001 0.000 0.290 212 I C -0.156 176.124 176.117 0.272 0.000 0.994 212 I CA -0.723 60.724 61.300 0.246 0.000 1.191 212 I CB 1.130 39.245 38.000 0.193 0.000 1.343 212 I HN 0.709 nan 8.210 nan 0.000 0.458 213 Q N 6.192 126.115 119.800 0.205 0.000 2.286 213 Q HA 0.505 4.845 4.340 0.001 0.000 0.257 213 Q C -0.878 175.245 176.000 0.206 0.000 0.941 213 Q CA -0.248 55.663 55.803 0.180 0.000 0.912 213 Q CB 1.271 30.093 28.738 0.138 0.000 1.192 213 Q HN 0.549 nan 8.270 nan 0.000 0.410 214 V N 1.883 121.915 119.914 0.197 0.000 3.001 214 V HA 0.746 4.866 4.120 0.001 0.000 0.314 214 V C -0.994 175.200 176.094 0.167 0.000 1.099 214 V CA -1.047 61.377 62.300 0.207 0.000 0.989 214 V CB 1.951 33.949 31.823 0.291 0.000 1.040 214 V HN 0.757 nan 8.190 nan 0.000 0.434 215 L N 2.447 123.760 121.223 0.151 0.000 2.408 215 L HA 0.954 5.295 4.340 0.001 0.000 0.268 215 L C -0.156 176.803 176.870 0.148 0.000 0.986 215 L CA -0.645 54.276 54.840 0.135 0.000 0.820 215 L CB 2.071 44.173 42.059 0.072 0.000 1.303 215 L HN 1.094 nan 8.230 nan 0.000 0.411 216 A N 0.904 123.824 122.820 0.166 0.000 2.486 216 A HA 0.550 4.871 4.320 0.001 0.000 0.300 216 A C -0.475 177.144 177.584 0.058 0.000 1.048 216 A CA -0.588 51.534 52.037 0.141 0.000 0.696 216 A CB 1.312 20.463 19.000 0.251 0.000 1.278 216 A HN 0.795 nan 8.150 nan 0.000 0.405 217 D N 0.785 121.204 120.400 0.032 0.000 2.339 217 D HA 0.267 4.908 4.640 0.001 0.000 0.217 217 D C 1.168 177.458 176.300 -0.017 0.000 1.050 217 D CA 0.873 54.872 54.000 -0.001 0.000 0.856 217 D CB 0.012 40.812 40.800 -0.001 0.000 0.922 217 D HN 1.653 nan 8.370 nan 0.000 0.518 218 G N 0.407 109.202 108.800 -0.008 0.000 2.155 218 G HA2 -0.363 3.597 3.960 0.001 0.000 0.257 218 G HA3 -0.363 3.597 3.960 0.001 0.000 0.257 218 G C 0.632 175.528 174.900 -0.006 0.000 0.983 218 G CA 0.455 45.545 45.100 -0.018 0.000 0.676 218 G HN 0.484 nan 8.290 nan 0.000 0.528 219 Q N -1.116 118.685 119.800 0.002 0.000 2.155 219 Q HA 0.451 4.791 4.340 0.001 0.000 0.220 219 Q C 1.662 177.667 176.000 0.007 0.000 0.819 219 Q CA 0.381 56.185 55.803 0.001 0.000 1.032 219 Q CB 0.975 29.711 28.738 -0.003 0.000 1.151 219 Q HN 1.376 nan 8.270 nan 0.000 0.487 220 G N 1.171 109.981 108.800 0.016 0.000 2.176 220 G HA2 -0.196 3.765 3.960 0.001 0.000 0.232 220 G HA3 -0.196 3.765 3.960 0.001 0.000 0.232 220 G C -0.117 174.796 174.900 0.023 0.000 0.986 220 G CA -0.406 44.706 45.100 0.019 0.000 0.643 220 G HN 0.300 nan 8.290 nan 0.000 0.522 221 N N 0.903 119.618 118.700 0.025 0.000 2.443 221 N HA 0.713 5.453 4.740 0.001 0.000 0.295 221 N C -0.184 175.354 175.510 0.047 0.000 1.076 221 N CA 0.544 53.609 53.050 0.026 0.000 0.919 221 N CB 2.015 40.510 38.487 0.014 0.000 1.176 221 N HN 0.974 nan 8.380 nan 0.000 0.487 222 A N 1.512 124.363 122.820 0.052 0.000 2.547 222 A HA 0.691 5.012 4.320 0.001 0.000 0.297 222 A C -0.736 176.887 177.584 0.065 0.000 1.056 222 A CA -0.774 51.311 52.037 0.081 0.000 0.688 222 A CB 1.092 20.160 19.000 0.114 0.000 1.282 222 A HN 0.694 nan 8.150 nan 0.000 0.400 223 I N -0.810 119.799 120.570 0.065 0.000 2.828 223 I HA 0.864 5.035 4.170 0.001 0.000 0.302 223 I C -0.843 175.325 176.117 0.085 0.000 1.101 223 I CA -1.197 60.112 61.300 0.015 0.000 1.031 223 I CB 2.064 40.013 38.000 -0.084 0.000 1.231 223 I HN 0.752 nan 8.210 nan 0.000 0.427 224 Y N 2.948 123.244 120.300 -0.006 0.000 2.361 224 Y HA 0.793 5.343 4.550 0.001 0.000 0.332 224 Y C -1.069 174.829 175.900 -0.004 0.000 1.101 224 Y CA -1.642 56.459 58.100 0.002 0.000 1.137 224 Y CB 1.216 39.655 38.460 -0.036 0.000 1.207 224 Y HN 0.475 nan 8.280 nan 0.000 0.463 225 L N 4.657 125.938 121.223 0.096 0.000 2.825 225 L HA 0.672 5.013 4.340 0.001 0.000 0.236 225 L C 0.598 177.521 176.870 0.089 0.000 1.301 225 L CA 0.258 55.109 54.840 0.019 0.000 0.977 225 L CB -0.185 41.888 42.059 0.024 0.000 1.300 225 L HN 1.157 nan 8.230 nan 0.000 0.486 226 A N 0.576 123.491 122.820 0.157 0.000 6.082 226 A HA -0.121 4.199 4.320 0.001 0.000 0.269 226 A C 0.353 178.007 177.584 0.117 0.000 2.078 226 A CA 1.274 53.400 52.037 0.149 0.000 0.711 226 A CB -0.654 18.391 19.000 0.075 0.000 1.114 226 A HN 0.631 nan 8.150 nan 0.000 0.371 227 E N 0.363 120.605 120.200 0.070 0.000 2.423 227 E HA 0.816 5.167 4.350 0.001 0.000 0.269 227 E C -0.652 175.985 176.600 0.061 0.000 0.948 227 E CA -0.886 55.555 56.400 0.069 0.000 0.802 227 E CB 1.353 31.075 29.700 0.036 0.000 1.339 227 E HN 0.819 nan 8.360 nan 0.000 0.445 228 R N 0.215 120.772 120.500 0.095 0.000 2.686 228 R HA 0.361 4.701 4.340 0.001 0.000 0.283 228 R C -1.176 175.205 176.300 0.135 0.000 0.978 228 R CA -0.853 55.300 56.100 0.089 0.000 0.897 228 R CB 1.673 32.031 30.300 0.097 0.000 1.192 228 R HN 0.538 nan 8.270 nan 0.000 0.457 229 D N 1.624 122.093 120.400 0.116 0.000 2.303 229 D HA 0.227 4.867 4.640 0.001 0.000 0.236 229 D C -0.523 175.861 176.300 0.140 0.000 1.068 229 D CA -0.377 53.715 54.000 0.154 0.000 0.830 229 D CB 1.281 42.155 40.800 0.122 0.000 1.109 229 D HN 0.571 nan 8.370 nan 0.000 0.496 230 C N 2.989 122.376 119.300 0.144 0.000 2.751 230 C HA 0.226 4.687 4.460 0.001 0.000 0.248 230 C C 1.816 176.772 174.990 -0.057 0.000 1.710 230 C CA -0.526 58.473 59.018 -0.031 0.000 1.676 230 C CB -1.149 26.444 27.740 -0.246 0.000 3.106 230 C HN 0.525 nan 8.230 nan 0.000 0.502 231 S N 0.945 116.694 115.700 0.082 0.000 2.428 231 S HA -0.041 4.429 4.470 0.001 0.000 0.230 231 S C 0.872 175.511 174.600 0.064 0.000 1.014 231 S CA 0.794 59.052 58.200 0.097 0.000 0.957 231 S CB -0.170 63.110 63.200 0.134 0.000 0.784 231 S HN 0.657 nan 8.310 nan 0.000 0.499 232 M N 2.868 122.507 119.600 0.065 0.000 2.429 232 M HA 0.173 4.654 4.480 0.001 0.000 0.334 232 M C -0.484 175.808 176.300 -0.013 0.000 1.560 232 M CA 0.630 55.962 55.300 0.053 0.000 1.291 232 M CB -0.384 32.240 32.600 0.041 0.000 1.754 232 M HN 0.118 nan 8.290 nan 0.000 0.456 233 Q N 2.894 122.680 119.800 -0.023 0.000 2.389 233 Q HA 0.603 4.944 4.340 0.001 0.000 0.277 233 Q C -1.052 174.880 176.000 -0.114 0.000 1.082 233 Q CA -1.016 54.743 55.803 -0.074 0.000 0.810 233 Q CB 3.041 31.739 28.738 -0.067 0.000 1.374 233 Q HN 0.585 nan 8.270 nan 0.000 0.422 234 R N 1.343 121.741 120.500 -0.170 0.000 2.532 234 R HA 0.367 4.707 4.340 0.001 0.000 0.297 234 R C -0.781 175.365 176.300 -0.257 0.000 0.984 234 R CA -0.303 55.652 56.100 -0.243 0.000 0.884 234 R CB 0.843 30.928 30.300 -0.359 0.000 1.182 234 R HN 0.746 nan 8.270 nan 0.000 0.442 235 R N 4.148 124.465 120.500 -0.304 0.000 3.416 235 R HA -0.197 4.144 4.340 0.001 0.000 0.263 235 R C -0.532 175.632 176.300 -0.227 0.000 1.053 235 R CA 1.137 57.054 56.100 -0.305 0.000 0.705 235 R CB -1.890 28.316 30.300 -0.156 0.000 1.124 235 R HN 0.971 nan 8.270 nan 0.000 0.444 236 H N -3.222 115.830 119.070 -0.031 0.000 3.179 236 H HA -0.172 4.384 4.556 0.001 0.000 0.250 236 H C -0.123 175.173 175.328 -0.052 0.000 1.142 236 H CA 1.448 57.482 56.048 -0.023 0.000 1.165 236 H CB -0.861 28.905 29.762 0.006 0.000 1.253 236 H HN 0.462 nan 8.280 nan 0.000 0.325 237 Q N 1.496 121.279 119.800 -0.029 0.000 2.278 237 Q HA 0.332 4.672 4.340 0.001 0.000 0.257 237 Q C 0.466 176.410 176.000 -0.093 0.000 0.928 237 Q CA -0.473 55.293 55.803 -0.062 0.000 0.932 237 Q CB 1.780 30.470 28.738 -0.080 0.000 1.221 237 Q HN 0.300 nan 8.270 nan 0.000 0.434 238 K N 1.019 121.355 120.400 -0.107 0.000 2.382 238 K HA 0.117 4.437 4.320 0.001 0.000 0.275 238 K C 0.624 177.168 176.600 -0.093 0.000 1.009 238 K CA -0.150 56.065 56.287 -0.120 0.000 0.970 238 K CB 0.916 33.322 32.500 -0.157 0.000 0.934 238 K HN 0.297 nan 8.250 nan 0.000 0.479 239 V N 1.891 121.759 119.914 -0.076 0.000 3.090 239 V HA 0.050 4.171 4.120 0.001 0.000 0.237 239 V C 0.002 176.069 176.094 -0.045 0.000 1.209 239 V CA 0.159 62.426 62.300 -0.056 0.000 1.209 239 V CB 1.138 32.928 31.823 -0.054 0.000 0.971 239 V HN 0.445 nan 8.190 nan 0.000 0.477 240 V N 0.963 120.851 119.914 -0.044 0.000 2.709 240 V HA 0.620 4.741 4.120 0.001 0.000 0.308 240 V C -1.211 174.889 176.094 0.010 0.000 1.062 240 V CA -0.568 61.717 62.300 -0.026 0.000 0.901 240 V CB 2.144 33.920 31.823 -0.078 0.000 1.003 240 V HN 0.453 nan 8.190 nan 0.000 0.425 241 E N 2.388 122.607 120.200 0.032 0.000 2.343 241 E HA 0.732 5.082 4.350 0.001 0.000 0.270 241 E C -1.064 175.591 176.600 0.091 0.000 0.895 241 E CA -0.838 55.591 56.400 0.049 0.000 0.767 241 E CB 2.526 32.231 29.700 0.008 0.000 1.248 241 E HN 0.865 nan 8.360 nan 0.000 0.440 242 E N 0.212 120.472 120.200 0.099 0.000 2.408 242 E HA 0.864 5.214 4.350 0.001 0.000 0.275 242 E C -1.530 175.053 176.600 -0.027 0.000 0.935 242 E CA -1.510 54.938 56.400 0.081 0.000 0.775 242 E CB 1.945 31.779 29.700 0.224 0.000 1.277 242 E HN 0.442 nan 8.360 nan 0.000 0.455 243 A N 1.944 124.644 122.820 -0.201 0.000 2.488 243 A HA 0.663 4.983 4.320 0.001 0.000 0.298 243 A C -2.779 174.461 177.584 -0.574 0.000 1.044 243 A CA -1.551 50.342 52.037 -0.241 0.000 0.693 243 A CB 1.578 20.525 19.000 -0.089 0.000 1.272 243 A HN 0.531 nan 8.150 nan 0.000 0.402 244 P HA 0.389 nan 4.420 nan 0.000 0.275 244 P C -0.013 177.240 177.300 -0.079 0.000 1.266 244 P CA -0.081 62.935 63.100 -0.140 0.000 0.793 244 P CB 0.710 32.385 31.700 -0.041 0.000 1.074 245 A N 1.079 123.893 122.820 -0.011 0.000 2.409 245 A HA 0.399 4.719 4.320 0.001 0.000 0.267 245 A C -2.098 175.500 177.584 0.023 0.000 1.127 245 A CA -1.360 50.685 52.037 0.015 0.000 0.795 245 A CB -1.433 17.551 19.000 -0.027 0.000 1.061 245 A HN 0.358 nan 8.150 nan 0.000 0.502 246 P HA 0.197 nan 4.420 nan 0.000 0.262 246 P C 1.147 178.433 177.300 -0.023 0.000 1.182 246 P CA 1.998 65.099 63.100 0.002 0.000 0.761 246 P CB 0.616 32.283 31.700 -0.055 0.000 0.795 247 G N 3.004 111.789 108.800 -0.025 0.000 2.225 247 G HA2 -0.216 3.744 3.960 0.001 0.000 0.254 247 G HA3 -0.216 3.744 3.960 0.001 0.000 0.254 247 G C 0.218 175.113 174.900 -0.009 0.000 0.988 247 G CA -0.498 44.596 45.100 -0.011 0.000 0.625 247 G HN 0.475 nan 8.290 nan 0.000 0.527 248 I N 3.326 123.867 120.570 -0.049 0.000 2.517 248 I HA 0.255 4.426 4.170 0.001 0.000 0.285 248 I C 1.485 177.598 176.117 -0.007 0.000 1.106 248 I CA 0.493 61.754 61.300 -0.064 0.000 1.402 248 I CB -0.025 37.910 38.000 -0.107 0.000 1.399 248 I HN 0.368 nan 8.210 nan 0.000 0.535 249 T N 4.827 119.389 114.554 0.013 0.000 2.882 249 T HA 0.294 4.645 4.350 0.001 0.000 0.287 249 T C -1.754 172.965 174.700 0.033 0.000 1.014 249 T CA -1.611 60.503 62.100 0.023 0.000 1.049 249 T CB 1.165 70.048 68.868 0.025 0.000 1.001 249 T HN 0.309 nan 8.240 nan 0.000 0.525 250 P HA -0.134 nan 4.420 nan 0.000 0.218 250 P C 1.597 178.931 177.300 0.056 0.000 1.148 250 P CA 0.930 64.062 63.100 0.053 0.000 0.822 250 P CB 0.078 31.809 31.700 0.052 0.000 0.784 251 E N -0.610 119.618 120.200 0.047 0.000 2.158 251 E HA -0.099 4.252 4.350 0.001 0.000 0.191 251 E C 1.901 178.538 176.600 0.062 0.000 0.982 251 E CA 0.778 57.208 56.400 0.050 0.000 0.823 251 E CB -1.250 28.471 29.700 0.035 0.000 0.766 251 E HN 0.212 nan 8.360 nan 0.000 0.468 252 L N 1.616 122.873 121.223 0.058 0.000 2.109 252 L HA 0.009 4.349 4.340 0.001 0.000 0.207 252 L C 2.758 179.663 176.870 0.058 0.000 1.086 252 L CA 1.450 56.347 54.840 0.096 0.000 0.760 252 L CB -0.526 41.607 42.059 0.122 0.000 0.910 252 L HN 0.014 nan 8.230 nan 0.000 0.437 253 R N 0.004 120.512 120.500 0.013 0.000 2.080 253 R HA -0.218 4.123 4.340 0.001 0.000 0.236 253 R C 2.473 178.688 176.300 -0.142 0.000 1.137 253 R CA 2.029 58.099 56.100 -0.050 0.000 0.943 253 R CB -0.276 30.048 30.300 0.041 0.000 0.846 253 R HN 0.513 nan 8.270 nan 0.000 0.431 254 R N -1.130 119.351 120.500 -0.031 0.000 2.115 254 R HA -0.177 4.164 4.340 0.001 0.000 0.230 254 R C 2.195 178.370 176.300 -0.209 0.000 1.111 254 R CA 1.518 57.574 56.100 -0.074 0.000 0.976 254 R CB -1.091 29.268 30.300 0.099 0.000 0.870 254 R HN 0.339 nan 8.270 nan 0.000 0.445 255 Y N 1.503 121.673 120.300 -0.218 0.000 2.053 255 Y HA -0.272 4.278 4.550 0.001 0.000 0.277 255 Y C 2.143 177.815 175.900 -0.380 0.000 1.159 255 Y CA 2.013 59.977 58.100 -0.228 0.000 1.125 255 Y CB -0.213 38.164 38.460 -0.137 0.000 0.969 255 Y HN 0.098 nan 8.280 nan 0.000 0.492 256 I N 0.627 120.930 120.570 -0.445 0.000 2.500 256 I HA -0.015 4.155 4.170 0.001 0.000 0.252 256 I C 2.424 178.046 176.117 -0.824 0.000 1.142 256 I CA 1.565 62.390 61.300 -0.792 0.000 1.451 256 I CB -0.985 36.182 38.000 -1.387 0.000 1.093 256 I HN 0.355 nan 8.210 nan 0.000 0.430 257 G N -0.245 107.991 108.800 -0.940 0.000 2.421 257 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 257 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 257 G C 1.557 175.733 174.900 -1.207 0.000 1.171 257 G CA 0.781 44.978 45.100 -1.505 0.000 0.775 257 G HN 0.469 nan 8.290 nan 0.000 0.543 258 E N 0.017 119.689 120.200 -0.880 0.000 2.110 258 E HA -0.089 4.261 4.350 0.001 0.000 0.193 258 E C 2.732 179.105 176.600 -0.378 0.000 0.988 258 E CA 0.531 56.688 56.400 -0.403 0.000 0.804 258 E CB -0.078 29.465 29.700 -0.262 0.000 0.745 258 E HN 0.310 nan 8.360 nan 0.000 0.458 259 R N -0.062 120.135 120.500 -0.506 0.000 2.092 259 R HA -0.080 4.261 4.340 0.001 0.000 0.231 259 R C 2.393 178.419 176.300 -0.457 0.000 1.119 259 R CA 1.192 57.019 56.100 -0.456 0.000 0.970 259 R CB -0.221 29.765 30.300 -0.523 0.000 0.864 259 R HN 0.226 nan 8.270 nan 0.000 0.440 260 C N -0.426 118.542 119.300 -0.554 0.000 2.466 260 C HA 0.026 4.486 4.460 0.001 0.000 0.278 260 C C 2.842 177.580 174.990 -0.421 0.000 1.288 260 C CA 0.651 59.200 59.018 -0.782 0.000 1.722 260 C CB -0.826 26.463 27.740 -0.752 0.000 2.017 260 C HN 0.594 nan 8.230 nan 0.000 0.488 261 A N 0.569 123.275 122.820 -0.191 0.000 1.940 261 A HA -0.244 4.077 4.320 0.001 0.000 0.219 261 A C 2.240 179.801 177.584 -0.038 0.000 1.176 261 A CA 2.077 54.108 52.037 -0.010 0.000 0.631 261 A CB -0.581 18.477 19.000 0.098 0.000 0.814 261 A HN 0.700 nan 8.150 nan 0.000 0.446 262 K N -0.325 120.008 120.400 -0.112 0.000 2.057 262 K HA -0.033 4.287 4.320 0.001 0.000 0.206 262 K C 2.156 178.705 176.600 -0.085 0.000 1.050 262 K CA 1.117 57.348 56.287 -0.094 0.000 0.935 262 K CB -0.337 32.086 32.500 -0.129 0.000 0.715 262 K HN 0.338 nan 8.250 nan 0.000 0.439 263 A N 1.110 123.841 122.820 -0.148 0.000 1.940 263 A HA -0.188 4.132 4.320 0.001 0.000 0.219 263 A C 2.443 180.051 177.584 0.042 0.000 1.176 263 A CA 1.710 53.686 52.037 -0.102 0.000 0.631 263 A CB -1.080 17.782 19.000 -0.231 0.000 0.814 263 A HN 0.572 nan 8.150 nan 0.000 0.446 264 C N -1.267 118.096 119.300 0.105 0.000 2.398 264 C HA -0.112 4.348 4.460 0.001 0.000 0.276 264 C C 2.740 177.822 174.990 0.153 0.000 1.222 264 C CA 1.206 60.344 59.018 0.201 0.000 1.746 264 C CB -1.374 26.503 27.740 0.228 0.000 2.039 264 C HN 0.481 nan 8.230 nan 0.000 0.470 265 V N 1.313 121.278 119.914 0.085 0.000 2.255 265 V HA -0.232 3.889 4.120 0.001 0.000 0.247 265 V C 2.102 178.221 176.094 0.043 0.000 1.051 265 V CA 2.430 64.764 62.300 0.056 0.000 1.018 265 V CB -0.819 31.019 31.823 0.025 0.000 0.641 265 V HN 0.465 nan 8.190 nan 0.000 0.445 266 D N 0.362 120.776 120.400 0.024 0.000 2.149 266 D HA -0.140 4.500 4.640 0.001 0.000 0.198 266 D C 1.821 178.137 176.300 0.027 0.000 0.990 266 D CA 1.884 55.890 54.000 0.010 0.000 0.839 266 D CB -0.249 40.541 40.800 -0.016 0.000 0.948 266 D HN 0.691 nan 8.370 nan 0.000 0.460 267 I N -3.850 116.755 120.570 0.058 0.000 3.883 267 I HA 0.328 4.498 4.170 0.001 0.000 0.326 267 I C 1.050 177.225 176.117 0.098 0.000 1.283 267 I CA 0.338 61.684 61.300 0.076 0.000 1.161 267 I CB -0.031 38.026 38.000 0.095 0.000 1.012 267 I HN -0.022 nan 8.210 nan 0.000 0.421 268 G N 1.711 110.568 108.800 0.094 0.000 2.295 268 G HA2 -0.361 3.599 3.960 0.001 0.000 0.287 268 G HA3 -0.361 3.599 3.960 0.001 0.000 0.287 268 G C -0.012 174.949 174.900 0.101 0.000 1.055 268 G CA 0.300 45.446 45.100 0.077 0.000 0.922 268 G HN 0.687 nan 8.290 nan 0.000 0.503 269 Y N 0.249 120.569 120.300 0.034 0.000 2.597 269 Y HA 0.409 4.959 4.550 0.001 0.000 0.336 269 Y C 0.996 176.914 175.900 0.029 0.000 1.216 269 Y CA 0.189 58.311 58.100 0.036 0.000 1.463 269 Y CB 0.516 39.011 38.460 0.059 0.000 1.303 269 Y HN 0.364 nan 8.280 nan 0.000 0.576 270 R N 4.154 124.241 120.500 -0.688 0.000 2.502 270 R HA 0.541 4.881 4.340 0.001 0.000 0.300 270 R C -0.279 175.695 176.300 -0.544 0.000 0.984 270 R CA 0.289 56.137 56.100 -0.420 0.000 0.882 270 R CB 1.000 31.152 30.300 -0.246 0.000 1.180 270 R HN 1.019 nan 8.270 nan 0.000 0.444 271 G N 2.102 110.767 108.800 -0.224 0.000 2.472 271 G HA2 -0.030 3.930 3.960 0.001 0.000 0.205 271 G HA3 -0.030 3.930 3.960 0.001 0.000 0.205 271 G C -1.037 173.911 174.900 0.080 0.000 1.270 271 G CA -0.429 44.602 45.100 -0.116 0.000 0.974 271 G HN 0.830 nan 8.290 nan 0.000 0.542 272 A N -0.345 122.525 122.820 0.082 0.000 2.354 272 A HA 0.901 5.222 4.320 0.001 0.000 0.269 272 A C 0.824 178.578 177.584 0.284 0.000 1.109 272 A CA 1.188 53.319 52.037 0.157 0.000 0.800 272 A CB 0.869 19.909 19.000 0.066 0.000 1.045 272 A HN 2.531 nan 8.150 nan 0.000 0.489 273 G N -0.292 108.628 108.800 0.201 0.000 2.692 273 G HA2 0.600 4.561 3.960 0.001 0.000 0.291 273 G HA3 0.600 4.561 3.960 0.001 0.000 0.291 273 G C -1.129 173.709 174.900 -0.104 0.000 1.423 273 G CA -0.372 44.721 45.100 -0.013 0.000 0.843 273 G HN 0.772 nan 8.290 nan 0.000 0.486 274 T N 0.729 115.156 114.554 -0.211 0.000 2.928 274 T HA 0.478 4.829 4.350 0.001 0.000 0.296 274 T C -1.225 173.327 174.700 -0.246 0.000 1.000 274 T CA -0.192 61.847 62.100 -0.102 0.000 0.989 274 T CB 0.955 69.832 68.868 0.016 0.000 1.005 274 T HN 0.294 nan 8.240 nan 0.000 0.442 275 F N 2.381 122.351 119.950 0.033 0.000 2.391 275 F HA 0.344 4.872 4.527 0.001 0.000 0.359 275 F C 1.096 176.835 175.800 -0.101 0.000 1.122 275 F CA -0.770 57.229 58.000 -0.001 0.000 1.120 275 F CB 0.763 39.834 39.000 0.118 0.000 1.142 275 F HN 0.422 nan 8.300 nan 0.000 0.483 276 E N 3.877 123.958 120.200 -0.198 0.000 2.174 276 E HA 0.421 4.771 4.350 0.001 0.000 0.282 276 E C -1.163 175.121 176.600 -0.527 0.000 0.992 276 E CA -0.453 55.788 56.400 -0.265 0.000 0.803 276 E CB 1.282 30.849 29.700 -0.222 0.000 1.090 276 E HN 0.348 nan 8.360 nan 0.000 0.396 277 F N 1.633 121.507 119.950 -0.126 0.000 2.561 277 F HA 0.391 4.919 4.527 0.001 0.000 0.321 277 F C -0.080 175.710 175.800 -0.017 0.000 1.065 277 F CA -0.962 57.068 58.000 0.050 0.000 0.934 277 F CB 1.090 40.298 39.000 0.348 0.000 1.215 277 F HN 0.167 nan 8.300 nan 0.000 0.471 278 L N 2.587 123.985 121.223 0.291 0.000 2.292 278 L HA 0.374 4.714 4.340 0.001 0.000 0.284 278 L C -1.040 176.064 176.870 0.390 0.000 1.065 278 L CA -0.465 54.522 54.840 0.245 0.000 0.806 278 L CB 1.118 43.261 42.059 0.140 0.000 1.175 278 L HN 0.536 nan 8.230 nan 0.000 0.431 279 F N 3.741 123.736 119.950 0.074 0.000 2.460 279 F HA 0.482 5.010 4.527 0.001 0.000 0.341 279 F C -0.266 175.499 175.800 -0.059 0.000 1.130 279 F CA -0.199 57.732 58.000 -0.116 0.000 0.962 279 F CB 1.091 39.900 39.000 -0.319 0.000 1.171 279 F HN 0.492 nan 8.300 nan 0.000 0.436 280 E N 5.013 124.870 120.200 -0.571 0.000 2.352 280 E HA 0.235 4.586 4.350 0.001 0.000 0.280 280 E C -0.706 175.628 176.600 -0.444 0.000 0.930 280 E CA -0.613 55.542 56.400 -0.408 0.000 0.765 280 E CB 1.163 30.787 29.700 -0.126 0.000 1.219 280 E HN 0.722 nan 8.360 nan 0.000 0.434 281 N N 2.312 120.784 118.700 -0.380 0.000 2.725 281 N HA -0.229 4.512 4.740 0.001 0.000 0.249 281 N C 0.565 175.860 175.510 -0.358 0.000 1.103 281 N CA 1.574 54.462 53.050 -0.270 0.000 0.707 281 N CB -1.379 37.030 38.487 -0.129 0.000 1.043 281 N HN 0.991 nan 8.380 nan 0.000 0.553 282 G N -1.321 107.084 108.800 -0.659 0.000 2.155 282 G HA2 -0.324 3.636 3.960 0.001 0.000 0.257 282 G HA3 -0.324 3.636 3.960 0.001 0.000 0.257 282 G C -0.245 174.378 174.900 -0.462 0.000 0.983 282 G CA 0.833 45.627 45.100 -0.510 0.000 0.676 282 G HN 0.472 nan 8.290 nan 0.000 0.528 283 E N -0.703 119.108 120.200 -0.647 0.000 2.207 283 E HA 0.668 5.019 4.350 0.001 0.000 0.270 283 E C -0.504 175.745 176.600 -0.586 0.000 0.927 283 E CA -0.832 55.279 56.400 -0.481 0.000 0.799 283 E CB 1.174 30.607 29.700 -0.444 0.000 1.172 283 E HN 0.128 nan 8.360 nan 0.000 0.404 284 F N 1.384 121.159 119.950 -0.290 0.000 2.404 284 F HA 0.337 4.865 4.527 0.001 0.000 0.339 284 F C -0.270 175.362 175.800 -0.280 0.000 1.105 284 F CA -0.545 57.376 58.000 -0.131 0.000 1.087 284 F CB 0.860 39.700 39.000 -0.267 0.000 1.143 284 F HN 0.279 nan 8.300 nan 0.000 0.491 285 Y N 3.242 123.889 120.300 0.578 0.000 2.327 285 Y HA 0.262 4.813 4.550 0.001 0.000 0.325 285 Y C -0.425 175.757 175.900 0.470 0.000 0.999 285 Y CA -1.350 57.022 58.100 0.454 0.000 1.195 285 Y CB 1.032 39.626 38.460 0.223 0.000 1.132 285 Y HN 0.482 nan 8.280 nan 0.000 0.455 286 F N 5.560 125.721 119.950 0.351 0.000 2.578 286 F HA 0.183 4.710 4.527 0.001 0.000 0.376 286 F C 0.838 176.617 175.800 -0.035 0.000 1.085 286 F CA 0.072 57.982 58.000 -0.150 0.000 1.260 286 F CB 0.624 39.512 39.000 -0.186 0.000 1.095 286 F HN 0.573 nan 8.300 nan 0.000 0.573 287 I N 1.042 121.106 120.570 -0.843 0.000 3.565 287 I HA 0.360 4.530 4.170 0.001 0.000 0.287 287 I C -0.487 175.074 176.117 -0.928 0.000 1.193 287 I CA -0.023 60.920 61.300 -0.595 0.000 1.402 287 I CB 0.077 37.917 38.000 -0.267 0.000 1.284 287 I HN 0.585 nan 8.210 nan 0.000 0.454 288 E N 1.266 120.649 120.200 -1.362 0.000 2.416 288 E HA 0.420 4.770 4.350 0.001 0.000 0.280 288 E C -1.509 174.744 176.600 -0.577 0.000 1.055 288 E CA -0.923 54.951 56.400 -0.877 0.000 0.825 288 E CB 1.904 31.408 29.700 -0.327 0.000 1.312 288 E HN 0.143 nan 8.360 nan 0.000 0.452 289 M N 2.255 121.785 119.600 -0.115 0.000 2.243 289 M HA 0.396 4.876 4.480 0.001 0.000 0.324 289 M C -1.549 174.666 176.300 -0.141 0.000 1.031 289 M CA -0.744 54.469 55.300 -0.145 0.000 0.949 289 M CB 1.455 33.938 32.600 -0.196 0.000 1.615 289 M HN 0.468 nan 8.290 nan 0.000 0.430 290 N N 3.459 122.069 118.700 -0.150 0.000 2.414 290 N HA 0.173 4.913 4.740 0.001 0.000 0.256 290 N C -0.262 175.221 175.510 -0.045 0.000 1.029 290 N CA -0.018 52.995 53.050 -0.062 0.000 0.948 290 N CB 1.269 39.742 38.487 -0.025 0.000 1.102 290 N HN 0.596 nan 8.380 nan 0.000 0.496 291 T N 0.374 114.956 114.554 0.046 0.000 3.591 291 T HA 0.372 4.722 4.350 0.001 0.000 0.232 291 T C 0.410 175.234 174.700 0.206 0.000 1.116 291 T CA -0.646 61.568 62.100 0.189 0.000 1.063 291 T CB -0.537 68.471 68.868 0.234 0.000 1.227 291 T HN 0.698 nan 8.240 nan 0.000 0.685 292 R N -1.129 119.468 120.500 0.161 0.000 2.780 292 R HA 0.570 4.910 4.340 0.001 0.000 0.280 292 R C -1.504 174.864 176.300 0.112 0.000 1.016 292 R CA -1.228 54.949 56.100 0.128 0.000 0.854 292 R CB 0.129 30.518 30.300 0.148 0.000 1.293 292 R HN 0.111 nan 8.270 nan 0.000 0.483 293 I N 1.173 121.808 120.570 0.109 0.000 2.836 293 I HA 0.058 4.229 4.170 0.001 0.000 0.285 293 I C -0.214 176.004 176.117 0.167 0.000 1.174 293 I CA 0.594 61.953 61.300 0.097 0.000 1.405 293 I CB 0.789 38.802 38.000 0.021 0.000 1.385 293 I HN 0.500 nan 8.210 nan 0.000 0.594 294 Q N 3.818 123.712 119.800 0.156 0.000 2.297 294 Q HA 0.325 4.666 4.340 0.001 0.000 0.268 294 Q C 0.987 177.067 176.000 0.133 0.000 1.045 294 Q CA -0.895 54.966 55.803 0.096 0.000 0.861 294 Q CB 1.920 30.683 28.738 0.041 0.000 1.344 294 Q HN 0.555 nan 8.270 nan 0.000 0.452 295 V N 1.301 121.048 119.914 -0.278 0.000 2.250 295 V HA -0.310 3.811 4.120 0.001 0.000 0.253 295 V C 1.872 177.922 176.094 -0.072 0.000 1.065 295 V CA 2.444 64.554 62.300 -0.317 0.000 1.039 295 V CB -0.585 30.945 31.823 -0.488 0.000 0.647 295 V HN 0.871 nan 8.190 nan 0.000 0.446 296 E N 0.900 121.059 120.200 -0.067 0.000 2.463 296 E HA -0.171 4.180 4.350 0.001 0.000 0.191 296 E C 1.755 178.329 176.600 -0.043 0.000 1.083 296 E CA 0.588 56.949 56.400 -0.065 0.000 0.872 296 E CB -0.836 28.839 29.700 -0.042 0.000 0.966 296 E HN 0.926 nan 8.360 nan 0.000 0.491 297 H N 1.107 120.186 119.070 0.015 0.000 2.426 297 H HA -0.015 4.541 4.556 0.001 0.000 0.298 297 H C -0.962 174.383 175.328 0.029 0.000 1.107 297 H CA 1.190 57.258 56.048 0.034 0.000 1.298 297 H CB -1.725 28.068 29.762 0.052 0.000 1.377 297 H HN 0.177 nan 8.280 nan 0.000 0.519 298 P HA -0.143 nan 4.420 nan 0.000 0.218 298 P C 2.288 179.541 177.300 -0.079 0.000 1.148 298 P CA 1.941 64.880 63.100 -0.268 0.000 0.822 298 P CB -0.262 31.255 31.700 -0.304 0.000 0.784 299 V N -3.758 116.125 119.914 -0.051 0.000 2.490 299 V HA -0.211 3.909 4.120 0.001 0.000 0.250 299 V C 1.889 177.992 176.094 0.014 0.000 1.061 299 V CA 2.484 64.784 62.300 0.000 0.000 1.064 299 V CB -2.205 29.620 31.823 0.004 0.000 0.670 299 V HN 0.061 nan 8.190 nan 0.000 0.461 300 T N 0.445 115.014 114.554 0.025 0.000 2.812 300 T HA -0.099 4.252 4.350 0.001 0.000 0.264 300 T C 1.801 176.522 174.700 0.036 0.000 1.042 300 T CA 1.833 63.957 62.100 0.041 0.000 1.140 300 T CB -0.304 68.606 68.868 0.070 0.000 0.870 300 T HN 0.692 nan 8.240 nan 0.000 0.445 301 E N 0.933 121.158 120.200 0.041 0.000 2.085 301 E HA -0.128 4.223 4.350 0.001 0.000 0.194 301 E C 2.216 178.804 176.600 -0.021 0.000 0.994 301 E CA 1.034 57.450 56.400 0.027 0.000 0.801 301 E CB -0.182 29.548 29.700 0.050 0.000 0.743 301 E HN 0.357 nan 8.360 nan 0.000 0.453 302 M N 0.369 119.950 119.600 -0.032 0.000 2.159 302 M HA -0.101 4.380 4.480 0.001 0.000 0.263 302 M C 2.558 178.778 176.300 -0.133 0.000 1.063 302 M CA 1.301 56.533 55.300 -0.113 0.000 1.110 302 M CB -0.883 31.718 32.600 0.001 0.000 1.374 302 M HN 0.234 nan 8.290 nan 0.000 0.411 303 I N -2.594 117.991 120.570 0.025 0.000 3.603 303 I HA 0.043 4.213 4.170 0.001 0.000 0.297 303 I C 1.695 177.841 176.117 0.049 0.000 1.269 303 I CA 1.050 62.409 61.300 0.098 0.000 1.361 303 I CB -0.411 37.650 38.000 0.102 0.000 1.063 303 I HN 0.226 nan 8.210 nan 0.000 0.448 304 T N -3.673 110.889 114.554 0.012 0.000 2.955 304 T HA 0.423 4.773 4.350 0.001 0.000 0.251 304 T C 1.664 176.361 174.700 -0.004 0.000 1.002 304 T CA 0.533 62.639 62.100 0.010 0.000 0.970 304 T CB 0.435 69.303 68.868 0.000 0.000 1.091 304 T HN 0.567 nan 8.240 nan 0.000 0.495 305 G N 1.251 110.035 108.800 -0.026 0.000 2.184 305 G HA2 -0.234 3.726 3.960 0.001 0.000 0.264 305 G HA3 -0.234 3.726 3.960 0.001 0.000 0.264 305 G C 0.073 174.967 174.900 -0.010 0.000 0.975 305 G CA 0.096 45.178 45.100 -0.029 0.000 0.642 305 G HN 0.777 nan 8.290 nan 0.000 0.536 306 V N 1.572 121.486 119.914 -0.001 0.000 2.461 306 V HA 0.373 4.494 4.120 0.001 0.000 0.275 306 V C 0.359 176.467 176.094 0.025 0.000 1.047 306 V CA -0.534 61.770 62.300 0.007 0.000 0.955 306 V CB 1.746 33.572 31.823 0.005 0.000 0.988 306 V HN 0.331 nan 8.190 nan 0.000 0.471 307 D N 4.465 124.880 120.400 0.024 0.000 2.393 307 D HA 0.187 4.827 4.640 0.001 0.000 0.232 307 D C 0.891 177.212 176.300 0.035 0.000 1.192 307 D CA 0.004 54.027 54.000 0.037 0.000 0.882 307 D CB 1.198 42.014 40.800 0.026 0.000 1.038 307 D HN 0.463 nan 8.370 nan 0.000 0.499 308 L N 4.023 125.279 121.223 0.054 0.000 2.156 308 L HA -0.125 4.215 4.340 0.001 0.000 0.208 308 L C 2.134 178.994 176.870 -0.016 0.000 1.095 308 L CA 0.414 55.270 54.840 0.026 0.000 0.770 308 L CB -0.069 42.018 42.059 0.048 0.000 0.914 308 L HN 0.518 nan 8.230 nan 0.000 0.439 309 I N -0.033 120.517 120.570 -0.034 0.000 2.286 309 I HA -0.226 3.944 4.170 0.001 0.000 0.245 309 I C 2.392 178.514 176.117 0.009 0.000 1.104 309 I CA 1.405 62.689 61.300 -0.027 0.000 1.397 309 I CB -0.888 37.076 38.000 -0.061 0.000 1.072 309 I HN 0.257 nan 8.210 nan 0.000 0.417 310 K N 0.665 121.070 120.400 0.008 0.000 2.063 310 K HA -0.184 4.137 4.320 0.001 0.000 0.208 310 K C 1.986 178.587 176.600 0.002 0.000 1.048 310 K CA 1.183 57.475 56.287 0.007 0.000 0.928 310 K CB -0.005 32.501 32.500 0.009 0.000 0.713 310 K HN 0.257 nan 8.250 nan 0.000 0.442 311 E N 0.961 121.162 120.200 0.001 0.000 2.106 311 E HA -0.190 4.160 4.350 0.001 0.000 0.192 311 E C 2.038 178.629 176.600 -0.016 0.000 0.984 311 E CA 1.098 57.496 56.400 -0.004 0.000 0.806 311 E CB -0.113 29.589 29.700 0.003 0.000 0.750 311 E HN 0.396 nan 8.360 nan 0.000 0.458 312 Q N 0.276 120.063 119.800 -0.021 0.000 2.077 312 Q HA -0.136 4.205 4.340 0.001 0.000 0.206 312 Q C 2.476 178.433 176.000 -0.072 0.000 0.989 312 Q CA 1.186 56.953 55.803 -0.060 0.000 0.853 312 Q CB -0.206 28.493 28.738 -0.065 0.000 0.907 312 Q HN 0.280 nan 8.270 nan 0.000 0.418 313 L N -0.083 121.121 121.223 -0.031 0.000 2.056 313 L HA -0.177 4.163 4.340 0.001 0.000 0.207 313 L C 2.511 179.365 176.870 -0.027 0.000 1.078 313 L CA 1.110 55.936 54.840 -0.024 0.000 0.749 313 L CB -0.362 41.702 42.059 0.007 0.000 0.901 313 L HN 0.150 nan 8.230 nan 0.000 0.433 314 R N 0.148 120.636 120.500 -0.020 0.000 2.081 314 R HA -0.115 4.226 4.340 0.001 0.000 0.235 314 R C 2.306 178.591 176.300 -0.025 0.000 1.131 314 R CA 1.352 57.442 56.100 -0.018 0.000 0.960 314 R CB -0.406 29.887 30.300 -0.011 0.000 0.856 314 R HN 0.309 nan 8.270 nan 0.000 0.436 315 I N 0.636 121.186 120.570 -0.034 0.000 2.179 315 I HA -0.263 3.907 4.170 0.001 0.000 0.242 315 I C 2.595 178.681 176.117 -0.051 0.000 1.088 315 I CA 1.277 62.553 61.300 -0.041 0.000 1.357 315 I CB -0.393 37.579 38.000 -0.048 0.000 1.051 315 I HN 0.200 nan 8.210 nan 0.000 0.409 316 A N 0.638 123.417 122.820 -0.068 0.000 1.972 316 A HA -0.115 4.205 4.320 0.001 0.000 0.219 316 A C 2.375 179.935 177.584 -0.041 0.000 1.169 316 A CA 1.681 53.676 52.037 -0.071 0.000 0.635 316 A CB -0.705 18.232 19.000 -0.105 0.000 0.810 316 A HN 0.439 nan 8.150 nan 0.000 0.446 317 A N -1.814 120.987 122.820 -0.031 0.000 2.239 317 A HA 0.387 4.707 4.320 0.001 0.000 0.209 317 A C 1.782 179.355 177.584 -0.018 0.000 1.171 317 A CA 1.268 53.294 52.037 -0.019 0.000 0.768 317 A CB -0.980 18.012 19.000 -0.013 0.000 0.790 317 A HN 1.900 nan 8.150 nan 0.000 0.478 318 G N -1.430 107.357 108.800 -0.022 0.000 2.157 318 G HA2 -0.232 3.728 3.960 0.001 0.000 0.239 318 G HA3 -0.232 3.728 3.960 0.001 0.000 0.239 318 G C -0.029 174.862 174.900 -0.016 0.000 0.982 318 G CA 0.161 45.249 45.100 -0.019 0.000 0.650 318 G HN 0.632 nan 8.290 nan 0.000 0.527 319 Q N 1.468 121.258 119.800 -0.016 0.000 2.288 319 Q HA 0.403 4.744 4.340 0.001 0.000 0.258 319 Q C -2.014 173.979 176.000 -0.012 0.000 0.957 319 Q CA -1.603 54.192 55.803 -0.013 0.000 0.919 319 Q CB 1.445 30.177 28.738 -0.011 0.000 1.185 319 Q HN 0.317 nan 8.270 nan 0.000 0.408 320 P HA -0.010 nan 4.420 nan 0.000 0.272 320 P C -0.416 176.880 177.300 -0.007 0.000 1.230 320 P CA -0.160 62.935 63.100 -0.007 0.000 0.788 320 P CB 0.721 32.417 31.700 -0.006 0.000 0.949 321 L N 1.422 122.642 121.223 -0.004 0.000 2.540 321 L HA -0.049 4.291 4.340 0.001 0.000 0.276 321 L C 1.899 178.763 176.870 -0.010 0.000 1.212 321 L CA 0.325 55.162 54.840 -0.005 0.000 0.893 321 L CB -0.107 41.951 42.059 -0.002 0.000 1.138 321 L HN 0.523 nan 8.230 nan 0.000 0.491 322 S N 2.912 118.605 115.700 -0.011 0.000 2.486 322 S HA 0.180 4.651 4.470 0.001 0.000 0.220 322 S C 0.585 175.174 174.600 -0.019 0.000 1.011 322 S CA -0.288 57.904 58.200 -0.012 0.000 0.921 322 S CB -0.018 63.176 63.200 -0.010 0.000 0.785 322 S HN 0.452 nan 8.310 nan 0.000 0.517 323 I N 2.491 123.046 120.570 -0.025 0.000 2.371 323 I HA 0.350 4.520 4.170 0.001 0.000 0.290 323 I C -0.127 175.959 176.117 -0.052 0.000 1.028 323 I CA -0.589 60.686 61.300 -0.041 0.000 1.345 323 I CB 0.835 38.807 38.000 -0.047 0.000 1.407 323 I HN -0.074 nan 8.210 nan 0.000 0.501 324 K N 3.830 124.193 120.400 -0.061 0.000 2.098 324 K HA 0.185 4.506 4.320 0.001 0.000 0.261 324 K C 0.615 177.143 176.600 -0.119 0.000 0.987 324 K CA -0.488 55.758 56.287 -0.070 0.000 0.916 324 K CB 0.927 33.396 32.500 -0.051 0.000 1.039 324 K HN 0.354 nan 8.250 nan 0.000 0.455 325 Q N 1.966 121.688 119.800 -0.130 0.000 2.135 325 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 325 Q C 1.237 177.093 176.000 -0.239 0.000 0.981 325 Q CA 2.000 57.675 55.803 -0.213 0.000 0.856 325 Q CB 0.018 28.650 28.738 -0.177 0.000 0.902 325 Q HN 0.721 nan 8.270 nan 0.000 0.425 326 E N -0.353 119.752 120.200 -0.159 0.000 2.338 326 E HA -0.212 4.139 4.350 0.001 0.000 0.197 326 E C 0.939 177.395 176.600 -0.239 0.000 1.007 326 E CA 1.337 57.653 56.400 -0.141 0.000 0.849 326 E CB -0.145 29.525 29.700 -0.050 0.000 0.774 326 E HN 0.589 nan 8.360 nan 0.000 0.506 327 E N 0.836 120.889 120.200 -0.245 0.000 2.474 327 E HA 0.088 4.438 4.350 0.001 0.000 0.194 327 E C -0.089 176.242 176.600 -0.447 0.000 1.041 327 E CA -0.072 56.179 56.400 -0.249 0.000 0.874 327 E CB 0.873 30.513 29.700 -0.099 0.000 0.914 327 E HN 0.019 nan 8.360 nan 0.000 0.498 328 V N 2.171 121.782 119.914 -0.505 0.000 2.408 328 V HA 0.122 4.243 4.120 0.001 0.000 0.267 328 V C -0.613 175.152 176.094 -0.548 0.000 1.047 328 V CA -0.102 61.950 62.300 -0.413 0.000 0.937 328 V CB 0.237 31.865 31.823 -0.325 0.000 0.999 328 V HN 0.188 nan 8.190 nan 0.000 0.472 329 H N 2.034 121.079 119.070 -0.042 0.000 2.589 329 H HA 0.511 5.068 4.556 0.001 0.000 0.351 329 H C -0.597 174.731 175.328 -0.001 0.000 1.074 329 H CA -0.865 55.172 56.048 -0.018 0.000 1.203 329 H CB 1.916 31.675 29.762 -0.006 0.000 1.558 329 H HN 0.432 nan 8.280 nan 0.000 0.522 330 V N 3.864 123.855 119.914 0.129 0.000 2.470 330 V HA 0.201 4.322 4.120 0.001 0.000 0.276 330 V C 0.289 176.450 176.094 0.111 0.000 1.040 330 V CA 0.026 62.383 62.300 0.096 0.000 1.008 330 V CB 0.392 32.258 31.823 0.072 0.000 0.990 330 V HN 0.690 nan 8.190 nan 0.000 0.477 331 R N 3.889 124.465 120.500 0.126 0.000 2.532 331 R HA 0.614 4.954 4.340 0.001 0.000 0.297 331 R C 0.350 176.798 176.300 0.247 0.000 0.984 331 R CA 0.516 56.707 56.100 0.151 0.000 0.884 331 R CB 1.651 32.034 30.300 0.138 0.000 1.182 331 R HN 1.014 nan 8.270 nan 0.000 0.442 332 G N 2.318 111.217 108.800 0.165 0.000 2.598 332 G HA2 -0.305 3.656 3.960 0.001 0.000 0.244 332 G HA3 -0.305 3.656 3.960 0.001 0.000 0.244 332 G C -1.175 173.761 174.900 0.059 0.000 1.302 332 G CA 0.253 45.382 45.100 0.048 0.000 0.903 332 G HN 0.869 nan 8.290 nan 0.000 0.575 333 H N -0.886 118.036 119.070 -0.247 0.000 3.038 333 H HA 0.679 5.235 4.556 0.001 0.000 0.362 333 H C -0.150 175.114 175.328 -0.106 0.000 1.167 333 H CA 0.431 56.407 56.048 -0.120 0.000 1.197 333 H CB 1.507 31.183 29.762 -0.145 0.000 1.840 333 H HN 1.496 nan 8.280 nan 0.000 0.540 334 A N 3.394 126.210 122.820 -0.008 0.000 2.435 334 A HA 0.706 5.026 4.320 0.001 0.000 0.304 334 A C -1.487 176.172 177.584 0.125 0.000 1.064 334 A CA -0.577 51.534 52.037 0.125 0.000 0.727 334 A CB 1.536 20.636 19.000 0.167 0.000 1.284 334 A HN 0.411 nan 8.150 nan 0.000 0.415 335 V N 1.272 121.283 119.914 0.161 0.000 2.656 335 V HA 0.547 4.667 4.120 0.001 0.000 0.307 335 V C -0.242 175.921 176.094 0.116 0.000 1.051 335 V CA -0.527 61.876 62.300 0.171 0.000 0.893 335 V CB 1.772 33.741 31.823 0.242 0.000 0.999 335 V HN 0.985 nan 8.190 nan 0.000 0.426 336 E N 2.614 122.865 120.200 0.085 0.000 2.187 336 E HA 0.502 4.853 4.350 0.001 0.000 0.268 336 E C -1.541 175.084 176.600 0.042 0.000 0.896 336 E CA -0.441 55.989 56.400 0.052 0.000 0.766 336 E CB 1.608 31.313 29.700 0.008 0.000 1.142 336 E HN 0.749 nan 8.360 nan 0.000 0.408 337 C N 4.840 124.171 119.300 0.051 0.000 2.281 337 C HA 0.446 4.907 4.460 0.001 0.000 0.325 337 C C 0.148 175.167 174.990 0.048 0.000 1.282 337 C CA -0.711 58.331 59.018 0.040 0.000 1.640 337 C CB 0.066 27.839 27.740 0.056 0.000 2.288 337 C HN 0.735 nan 8.230 nan 0.000 0.507 338 R N 3.046 123.559 120.500 0.021 0.000 2.491 338 R HA 0.397 4.737 4.340 0.001 0.000 0.283 338 R C -0.451 175.886 176.300 0.062 0.000 1.072 338 R CA -0.110 56.002 56.100 0.020 0.000 1.048 338 R CB 0.443 30.738 30.300 -0.009 0.000 0.983 338 R HN 0.534 nan 8.270 nan 0.000 0.450 339 I N 3.407 124.026 120.570 0.082 0.000 2.328 339 I HA 0.229 4.399 4.170 0.001 0.000 0.287 339 I C -0.520 175.660 176.117 0.105 0.000 1.012 339 I CA -0.791 60.588 61.300 0.132 0.000 1.195 339 I CB 0.903 39.051 38.000 0.246 0.000 1.350 339 I HN 0.523 nan 8.210 nan 0.000 0.464 340 N N 3.985 122.748 118.700 0.105 0.000 2.321 340 N HA 0.549 5.289 4.740 0.001 0.000 0.299 340 N C -0.019 175.552 175.510 0.101 0.000 1.048 340 N CA -0.547 52.563 53.050 0.099 0.000 0.836 340 N CB 1.997 40.542 38.487 0.097 0.000 1.269 340 N HN 0.653 nan 8.380 nan 0.000 0.486 341 A N 2.224 125.099 122.820 0.092 0.000 2.785 341 A HA 0.290 4.611 4.320 0.001 0.000 0.294 341 A C -0.167 177.457 177.584 0.068 0.000 1.597 341 A CA 0.119 52.200 52.037 0.074 0.000 1.283 341 A CB -0.890 18.151 19.000 0.068 0.000 1.088 341 A HN 0.758 nan 8.150 nan 0.000 0.568 342 E N 1.126 121.367 120.200 0.069 0.000 2.401 342 E HA 0.209 4.560 4.350 0.001 0.000 0.280 342 E C -1.639 174.973 176.600 0.019 0.000 1.039 342 E CA -1.003 55.440 56.400 0.070 0.000 0.814 342 E CB 0.619 30.411 29.700 0.152 0.000 1.275 342 E HN 0.270 nan 8.360 nan 0.000 0.448 343 D N 2.293 122.670 120.400 -0.038 0.000 2.458 343 D HA 0.031 4.671 4.640 0.001 0.000 0.243 343 D C -1.229 174.887 176.300 -0.306 0.000 1.146 343 D CA -1.471 52.448 54.000 -0.136 0.000 0.877 343 D CB 1.200 41.913 40.800 -0.146 0.000 1.176 343 D HN 0.223 nan 8.370 nan 0.000 0.461 344 P HA -0.068 nan 4.420 nan 0.000 0.230 344 P C 0.397 177.339 177.300 -0.598 0.000 1.158 344 P CA 0.741 63.652 63.100 -0.314 0.000 0.769 344 P CB 0.603 32.224 31.700 -0.132 0.000 0.807 345 N N -0.945 117.390 118.700 -0.609 0.000 2.606 345 N HA -0.014 4.726 4.740 0.001 0.000 0.208 345 N C 1.750 176.876 175.510 -0.639 0.000 1.046 345 N CA 1.621 54.346 53.050 -0.542 0.000 0.891 345 N CB -0.439 37.900 38.487 -0.247 0.000 1.344 345 N HN 0.200 nan 8.380 nan 0.000 0.437 346 T N -1.896 112.374 114.554 -0.474 0.000 3.057 346 T HA 0.113 4.464 4.350 0.001 0.000 0.254 346 T C 0.434 175.094 174.700 -0.067 0.000 1.094 346 T CA -0.001 61.976 62.100 -0.204 0.000 1.088 346 T CB -0.340 68.474 68.868 -0.091 0.000 0.934 346 T HN 0.128 nan 8.240 nan 0.000 0.497 347 F N -0.679 119.266 119.950 -0.008 0.000 3.084 347 F HA -0.140 4.387 4.527 0.001 0.000 0.286 347 F C 0.288 176.084 175.800 -0.006 0.000 0.855 347 F CA -0.390 57.606 58.000 -0.006 0.000 1.091 347 F CB -2.567 36.428 39.000 -0.009 0.000 1.177 347 F HN 0.312 nan 8.300 nan 0.000 0.542 348 L N 3.105 124.369 121.223 0.068 0.000 2.499 348 L HA 0.336 4.677 4.340 0.001 0.000 0.273 348 L C -1.773 175.122 176.870 0.042 0.000 1.195 348 L CA -1.182 53.684 54.840 0.043 0.000 0.882 348 L CB 0.139 42.201 42.059 0.004 0.000 1.133 348 L HN -0.270 nan 8.230 nan 0.000 0.483 349 P HA 0.030 nan 4.420 nan 0.000 0.266 349 P C -1.039 176.264 177.300 0.006 0.000 1.195 349 P CA 0.075 63.192 63.100 0.029 0.000 0.768 349 P CB 0.687 32.395 31.700 0.012 0.000 0.838 350 S N 3.175 118.880 115.700 0.009 0.000 2.060 350 S HA 0.346 4.817 4.470 0.001 0.000 0.156 350 S C -2.384 172.208 174.600 -0.012 0.000 1.690 350 S CA -1.731 56.466 58.200 -0.005 0.000 1.238 350 S CB -0.277 62.923 63.200 0.002 0.000 1.150 350 S HN 0.251 nan 8.310 nan 0.000 0.437 351 P HA 0.601 nan 4.420 nan 0.000 0.273 351 P C 0.401 177.660 177.300 -0.068 0.000 1.250 351 P CA 0.301 63.365 63.100 -0.059 0.000 0.793 351 P CB 0.791 32.424 31.700 -0.111 0.000 1.011 352 G N -0.636 108.109 108.800 -0.092 0.000 2.361 352 G HA2 0.027 3.987 3.960 0.001 0.000 0.331 352 G HA3 0.027 3.987 3.960 0.001 0.000 0.331 352 G C -1.527 173.304 174.900 -0.115 0.000 1.324 352 G CA -0.855 44.190 45.100 -0.093 0.000 0.984 352 G HN 0.661 nan 8.290 nan 0.000 0.586 353 K N 0.211 120.554 120.400 -0.094 0.000 2.312 353 K HA 0.489 4.809 4.320 0.001 0.000 0.287 353 K C 0.298 176.867 176.600 -0.051 0.000 1.062 353 K CA -0.528 55.701 56.287 -0.097 0.000 0.934 353 K CB 0.231 32.693 32.500 -0.063 0.000 1.027 353 K HN 0.352 nan 8.250 nan 0.000 0.478 354 I N 5.120 125.659 120.570 -0.052 0.000 2.421 354 I HA -0.055 4.115 4.170 0.001 0.000 0.291 354 I C 1.563 177.705 176.117 0.043 0.000 1.089 354 I CA -0.003 61.302 61.300 0.009 0.000 1.354 354 I CB 1.025 39.030 38.000 0.008 0.000 1.413 354 I HN 0.797 nan 8.210 nan 0.000 0.513 355 T N 2.987 117.574 114.554 0.054 0.000 3.054 355 T HA 0.105 4.456 4.350 0.001 0.000 0.259 355 T C 0.798 175.552 174.700 0.090 0.000 1.092 355 T CA 0.067 62.204 62.100 0.061 0.000 1.121 355 T CB 0.218 69.110 68.868 0.040 0.000 0.912 355 T HN 0.558 nan 8.240 nan 0.000 0.489 356 R N -0.454 120.116 120.500 0.117 0.000 2.566 356 R HA 0.589 4.929 4.340 0.001 0.000 0.271 356 R C -2.424 174.016 176.300 0.234 0.000 1.071 356 R CA -1.006 55.180 56.100 0.143 0.000 0.915 356 R CB 1.700 32.050 30.300 0.083 0.000 1.228 356 R HN 0.285 nan 8.270 nan 0.000 0.449 357 F N 3.433 123.426 119.950 0.071 0.000 2.573 357 F HA 0.420 4.947 4.527 0.001 0.000 0.316 357 F C -1.678 174.177 175.800 0.092 0.000 1.148 357 F CA -0.597 57.442 58.000 0.065 0.000 0.940 357 F CB 1.658 40.703 39.000 0.076 0.000 1.214 357 F HN 0.711 nan 8.300 nan 0.000 0.448 358 H N 4.451 123.009 119.070 -0.853 0.000 2.744 358 H HA 0.715 5.271 4.556 0.001 0.000 0.339 358 H C -1.022 173.607 175.328 -1.165 0.000 1.004 358 H CA -0.285 55.228 56.048 -0.892 0.000 1.257 358 H CB 1.730 31.244 29.762 -0.412 0.000 1.552 358 H HN 0.867 nan 8.280 nan 0.000 0.522 359 A N 6.200 128.079 122.820 -1.568 0.000 2.354 359 A HA 0.426 4.747 4.320 0.001 0.000 0.269 359 A C -2.263 174.849 177.584 -0.787 0.000 1.109 359 A CA -1.335 49.961 52.037 -1.235 0.000 0.800 359 A CB -0.130 18.297 19.000 -0.956 0.000 1.045 359 A HN 0.614 nan 8.150 nan 0.000 0.489 360 P HA 0.411 nan 4.420 nan 0.000 0.274 360 P C 0.225 177.422 177.300 -0.171 0.000 1.237 360 P CA 0.179 63.120 63.100 -0.265 0.000 0.793 360 P CB 1.233 32.832 31.700 -0.168 0.000 0.977 361 G N -1.284 107.474 108.800 -0.070 0.000 3.105 361 G HA2 0.755 4.715 3.960 0.001 0.000 0.277 361 G HA3 0.755 4.715 3.960 0.001 0.000 0.277 361 G C -0.521 174.406 174.900 0.046 0.000 1.375 361 G CA -0.605 44.491 45.100 -0.007 0.000 0.962 361 G HN 0.818 nan 8.290 nan 0.000 0.541 362 G N -2.040 106.810 108.800 0.082 0.000 2.423 362 G HA2 0.390 4.351 3.960 0.001 0.000 0.684 362 G HA3 0.390 4.351 3.960 0.001 0.000 0.684 362 G C -0.893 174.137 174.900 0.217 0.000 1.309 362 G CA -0.510 44.667 45.100 0.128 0.000 0.950 362 G HN 1.307 nan 8.290 nan 0.000 0.587 363 F N 2.051 122.032 119.950 0.052 0.000 2.543 363 F HA 0.467 4.995 4.527 0.001 0.000 0.375 363 F C 1.624 177.482 175.800 0.098 0.000 1.075 363 F CA 0.801 58.842 58.000 0.069 0.000 1.225 363 F CB 0.674 39.712 39.000 0.064 0.000 1.099 363 F HN 2.183 nan 8.300 nan 0.000 0.561 364 G N 3.834 112.627 108.800 -0.012 0.000 2.162 364 G HA2 -0.194 3.766 3.960 0.001 0.000 0.260 364 G HA3 -0.194 3.766 3.960 0.001 0.000 0.260 364 G C -0.411 174.530 174.900 0.067 0.000 0.976 364 G CA 0.180 45.238 45.100 -0.069 0.000 0.655 364 G HN 0.763 nan 8.290 nan 0.000 0.533 365 V N 0.914 120.890 119.914 0.103 0.000 2.370 365 V HA 0.643 4.764 4.120 0.001 0.000 0.279 365 V C 0.607 176.785 176.094 0.139 0.000 1.029 365 V CA -0.485 61.886 62.300 0.118 0.000 0.870 365 V CB 1.536 33.423 31.823 0.106 0.000 0.984 365 V HN 0.458 nan 8.190 nan 0.000 0.451 366 R N 5.144 125.736 120.500 0.154 0.000 2.439 366 R HA 0.331 4.671 4.340 0.001 0.000 0.310 366 R C -1.375 175.071 176.300 0.243 0.000 0.955 366 R CA -0.585 55.610 56.100 0.159 0.000 0.853 366 R CB 1.368 31.723 30.300 0.090 0.000 1.171 366 R HN 0.846 nan 8.270 nan 0.000 0.449 367 W N 6.344 127.670 121.300 0.043 0.000 2.376 367 W HA 0.331 4.992 4.660 0.001 0.000 0.312 367 W C -1.259 175.295 176.519 0.057 0.000 1.060 367 W CA -0.584 56.795 57.345 0.057 0.000 1.221 367 W CB 1.693 31.196 29.460 0.072 0.000 1.281 367 W HN 0.526 nan 8.180 nan 0.000 0.456 368 E N 4.882 124.740 120.200 -0.571 0.000 2.183 368 E HA 0.258 4.608 4.350 0.001 0.000 0.250 368 E C -1.087 175.049 176.600 -0.774 0.000 0.901 368 E CA -0.159 55.940 56.400 -0.502 0.000 0.741 368 E CB 1.730 31.270 29.700 -0.266 0.000 1.182 368 E HN 0.318 nan 8.360 nan 0.000 0.425 369 S N 1.352 116.617 115.700 -0.725 0.000 2.543 369 S HA 0.161 4.631 4.470 0.001 0.000 0.274 369 S C 0.281 174.767 174.600 -0.190 0.000 1.149 369 S CA -0.651 57.237 58.200 -0.520 0.000 0.866 369 S CB 0.553 63.247 63.200 -0.845 0.000 1.111 369 S HN 0.591 nan 8.310 nan 0.000 0.457 370 H N 3.456 122.393 119.070 -0.221 0.000 2.548 370 H HA 0.260 4.816 4.556 0.001 0.000 0.265 370 H C 1.015 176.183 175.328 -0.266 0.000 0.969 370 H CA 0.221 56.157 56.048 -0.185 0.000 1.155 370 H CB -0.774 28.865 29.762 -0.205 0.000 1.394 370 H HN 0.668 nan 8.280 nan 0.000 0.570 371 I N -0.201 119.937 120.570 -0.720 0.000 2.779 371 I HA 0.343 4.513 4.170 0.001 0.000 0.285 371 I C -0.654 175.144 176.117 -0.531 0.000 1.134 371 I CA -0.899 59.935 61.300 -0.776 0.000 1.398 371 I CB 0.585 38.173 38.000 -0.687 0.000 1.404 371 I HN 0.047 nan 8.210 nan 0.000 0.587 372 Y N 2.836 122.883 120.300 -0.423 0.000 2.609 372 Y HA 0.755 5.305 4.550 0.001 0.000 0.336 372 Y C -0.531 175.394 175.900 0.041 0.000 1.129 372 Y CA -1.519 56.492 58.100 -0.149 0.000 1.040 372 Y CB 0.493 38.955 38.460 0.004 0.000 1.310 372 Y HN 0.842 nan 8.280 nan 0.000 0.460 373 A N 1.264 124.318 122.820 0.390 0.000 2.520 373 A HA 0.460 4.781 4.320 0.001 0.000 0.245 373 A C 1.394 179.149 177.584 0.286 0.000 1.072 373 A CA 0.987 53.202 52.037 0.296 0.000 0.761 373 A CB -1.163 18.017 19.000 0.299 0.000 1.004 373 A HN 2.270 nan 8.150 nan 0.000 0.499 374 G N 0.631 109.519 108.800 0.148 0.000 2.234 374 G HA2 -0.264 3.697 3.960 0.001 0.000 0.235 374 G HA3 -0.264 3.697 3.960 0.001 0.000 0.235 374 G C 0.192 175.107 174.900 0.025 0.000 0.997 374 G CA 0.424 45.604 45.100 0.133 0.000 0.623 374 G HN 1.586 nan 8.290 nan 0.000 0.514 375 Y N 2.754 122.830 120.300 -0.374 0.000 2.359 375 Y HA 0.557 5.108 4.550 0.001 0.000 0.330 375 Y C 0.404 176.142 175.900 -0.270 0.000 1.143 375 Y CA 0.660 58.397 58.100 -0.605 0.000 1.318 375 Y CB 1.055 38.732 38.460 -1.305 0.000 1.234 375 Y HN 0.060 nan 8.280 nan 0.000 0.522 376 T N 6.624 120.594 114.554 -0.973 0.000 2.749 376 T HA 0.312 4.663 4.350 0.001 0.000 0.287 376 T C -0.750 173.330 174.700 -1.034 0.000 0.970 376 T CA -0.604 61.062 62.100 -0.722 0.000 0.980 376 T CB 0.489 69.139 68.868 -0.364 0.000 0.924 376 T HN 0.477 nan 8.240 nan 0.000 0.456 377 V N 7.950 127.559 119.914 -0.510 0.000 2.421 377 V HA 0.185 4.305 4.120 0.001 0.000 0.271 377 V C -1.923 174.112 176.094 -0.099 0.000 1.031 377 V CA -1.531 60.673 62.300 -0.159 0.000 1.032 377 V CB 0.073 31.904 31.823 0.012 0.000 1.009 377 V HN 0.694 nan 8.190 nan 0.000 0.477 378 P HA 0.254 nan 4.420 nan 0.000 0.274 378 P C -2.069 175.125 177.300 -0.176 0.000 1.231 378 P CA -1.800 61.287 63.100 -0.022 0.000 0.790 378 P CB 0.266 32.145 31.700 0.298 0.000 0.951 379 P HA -0.031 nan 4.420 nan 0.000 0.245 379 P C 0.481 177.465 177.300 -0.526 0.000 1.212 379 P CA 1.027 63.840 63.100 -0.478 0.000 0.774 379 P CB -0.149 31.243 31.700 -0.514 0.000 0.999 380 Y N -1.648 118.439 120.300 -0.355 0.000 2.516 380 Y HA 0.037 4.587 4.550 0.001 0.000 0.291 380 Y C 1.177 176.721 175.900 -0.593 0.000 1.131 380 Y CA 0.265 57.989 58.100 -0.627 0.000 1.281 380 Y CB -0.476 37.360 38.460 -1.040 0.000 1.013 380 Y HN -0.051 nan 8.280 nan 0.000 0.554 381 Y N -1.024 119.404 120.300 0.212 0.000 2.876 381 Y HA 0.315 4.865 4.550 0.001 0.000 0.318 381 Y C -0.110 175.850 175.900 0.099 0.000 1.275 381 Y CA -2.056 56.156 58.100 0.187 0.000 1.144 381 Y CB 0.170 38.769 38.460 0.232 0.000 1.376 381 Y HN -0.330 nan 8.280 nan 0.000 0.589 382 D N -0.300 120.252 120.400 0.254 0.000 2.382 382 D HA 0.069 4.710 4.640 0.001 0.000 0.240 382 D C 1.001 177.379 176.300 0.129 0.000 1.146 382 D CA 0.561 54.636 54.000 0.125 0.000 0.897 382 D CB 1.065 41.904 40.800 0.065 0.000 1.197 382 D HN 0.538 nan 8.370 nan 0.000 0.432 383 S N 2.744 118.498 115.700 0.089 0.000 2.447 383 S HA -0.147 4.323 4.470 0.001 0.000 0.233 383 S C 1.205 175.865 174.600 0.100 0.000 1.006 383 S CA 0.167 58.421 58.200 0.090 0.000 0.957 383 S CB -0.262 62.983 63.200 0.075 0.000 0.773 383 S HN 0.602 nan 8.310 nan 0.000 0.507 384 M N 2.702 122.357 119.600 0.091 0.000 2.292 384 M HA 0.247 4.727 4.480 0.001 0.000 0.342 384 M C 0.597 176.975 176.300 0.130 0.000 1.538 384 M CA -0.032 55.320 55.300 0.086 0.000 1.163 384 M CB 0.377 33.008 32.600 0.052 0.000 1.823 384 M HN 0.505 nan 8.290 nan 0.000 0.462 385 I N 1.469 122.108 120.570 0.114 0.000 4.070 385 I HA 0.548 4.719 4.170 0.001 0.000 0.328 385 I C 0.603 176.717 176.117 -0.005 0.000 1.298 385 I CA -0.228 61.144 61.300 0.119 0.000 1.173 385 I CB 0.348 38.385 38.000 0.061 0.000 1.051 385 I HN 0.624 nan 8.210 nan 0.000 0.409 386 G N 1.078 109.849 108.800 -0.048 0.000 2.576 386 G HA2 0.552 4.512 3.960 0.001 0.000 0.290 386 G HA3 0.552 4.512 3.960 0.001 0.000 0.290 386 G C -1.910 172.850 174.900 -0.233 0.000 1.442 386 G CA -0.866 44.056 45.100 -0.297 0.000 0.792 386 G HN 0.059 nan 8.290 nan 0.000 0.491 387 K N -0.035 120.120 120.400 -0.409 0.000 2.507 387 K HA 0.516 4.836 4.320 0.001 0.000 0.251 387 K C -1.590 174.950 176.600 -0.100 0.000 0.943 387 K CA -0.818 55.364 56.287 -0.175 0.000 0.794 387 K CB 2.858 35.271 32.500 -0.144 0.000 1.188 387 K HN 0.306 nan 8.250 nan 0.000 0.428 388 L N 4.526 125.836 121.223 0.144 0.000 2.287 388 L HA 0.510 4.851 4.340 0.001 0.000 0.287 388 L C -1.422 175.544 176.870 0.159 0.000 1.022 388 L CA -0.506 54.511 54.840 0.296 0.000 0.814 388 L CB 0.792 43.075 42.059 0.374 0.000 1.217 388 L HN 0.528 nan 8.230 nan 0.000 0.420 389 I N 5.074 125.732 120.570 0.146 0.000 2.418 389 I HA 0.391 4.562 4.170 0.001 0.000 0.287 389 I C -0.757 175.434 176.117 0.124 0.000 1.008 389 I CA -0.017 61.345 61.300 0.102 0.000 1.104 389 I CB 1.562 39.593 38.000 0.052 0.000 1.264 389 I HN 0.495 nan 8.210 nan 0.000 0.438 390 C N 5.458 124.831 119.300 0.122 0.000 2.379 390 C HA 0.536 4.997 4.460 0.001 0.000 0.323 390 C C -0.451 174.620 174.990 0.136 0.000 1.262 390 C CA -0.832 58.255 59.018 0.117 0.000 1.581 390 C CB 0.713 28.508 27.740 0.091 0.000 2.221 390 C HN 0.680 nan 8.230 nan 0.000 0.497 391 Y N 1.630 121.920 120.300 -0.018 0.000 2.446 391 Y HA 0.768 5.319 4.550 0.001 0.000 0.338 391 Y C 0.193 176.039 175.900 -0.090 0.000 1.055 391 Y CA 0.101 58.178 58.100 -0.038 0.000 1.101 391 Y CB 1.514 39.934 38.460 -0.067 0.000 1.221 391 Y HN 0.821 nan 8.280 nan 0.000 0.460 392 G N 3.320 111.568 108.800 -0.920 0.000 2.695 392 G HA2 0.222 4.182 3.960 0.001 0.000 0.290 392 G HA3 0.222 4.182 3.960 0.001 0.000 0.290 392 G C -0.394 173.970 174.900 -0.894 0.000 1.410 392 G CA -0.595 44.063 45.100 -0.736 0.000 0.844 392 G HN 0.640 nan 8.290 nan 0.000 0.478 393 E N -0.446 119.497 120.200 -0.429 0.000 2.209 393 E HA -0.127 4.223 4.350 0.001 0.000 0.196 393 E C 0.489 176.985 176.600 -0.173 0.000 0.993 393 E CA 1.367 57.635 56.400 -0.219 0.000 0.819 393 E CB -0.281 29.376 29.700 -0.071 0.000 0.745 393 E HN 0.531 nan 8.360 nan 0.000 0.477 394 N N -1.040 117.544 118.700 -0.193 0.000 2.774 394 N HA 0.181 4.921 4.740 0.001 0.000 0.264 394 N C 0.271 175.647 175.510 -0.223 0.000 1.415 394 N CA -0.788 52.169 53.050 -0.156 0.000 0.815 394 N CB 1.144 39.554 38.487 -0.127 0.000 1.514 394 N HN -0.163 nan 8.380 nan 0.000 0.523 395 R N -0.532 119.745 120.500 -0.371 0.000 2.091 395 R HA -0.142 4.199 4.340 0.001 0.000 0.238 395 R C 0.233 176.329 176.300 -0.339 0.000 1.136 395 R CA 1.960 57.668 56.100 -0.654 0.000 0.959 395 R CB -0.431 29.301 30.300 -0.946 0.000 0.856 395 R HN 0.633 nan 8.270 nan 0.000 0.437 396 D N -0.257 119.995 120.400 -0.247 0.000 2.123 396 D HA -0.139 4.501 4.640 0.001 0.000 0.196 396 D C 1.904 178.140 176.300 -0.108 0.000 0.992 396 D CA 1.269 55.176 54.000 -0.156 0.000 0.833 396 D CB -0.134 40.593 40.800 -0.122 0.000 0.954 396 D HN 0.114 nan 8.370 nan 0.000 0.455 397 V N 1.244 121.086 119.914 -0.119 0.000 2.358 397 V HA -0.202 3.919 4.120 0.001 0.000 0.246 397 V C 2.510 178.550 176.094 -0.089 0.000 1.047 397 V CA 1.664 63.905 62.300 -0.098 0.000 1.035 397 V CB -0.735 31.016 31.823 -0.120 0.000 0.658 397 V HN 0.176 nan 8.190 nan 0.000 0.452 398 A N 0.019 122.771 122.820 -0.113 0.000 1.902 398 A HA -0.191 4.129 4.320 0.001 0.000 0.217 398 A C 2.175 179.772 177.584 0.020 0.000 1.181 398 A CA 2.008 54.016 52.037 -0.050 0.000 0.623 398 A CB -0.547 18.451 19.000 -0.003 0.000 0.818 398 A HN 0.506 nan 8.150 nan 0.000 0.443 399 I N -0.298 120.283 120.570 0.018 0.000 2.179 399 I HA -0.267 3.904 4.170 0.001 0.000 0.242 399 I C 2.989 179.145 176.117 0.065 0.000 1.088 399 I CA 1.015 62.367 61.300 0.087 0.000 1.357 399 I CB -0.354 37.700 38.000 0.090 0.000 1.051 399 I HN 0.352 nan 8.210 nan 0.000 0.409 400 A N 0.862 123.696 122.820 0.023 0.000 1.883 400 A HA -0.247 4.074 4.320 0.001 0.000 0.217 400 A C 2.398 179.999 177.584 0.029 0.000 1.186 400 A CA 1.777 53.827 52.037 0.022 0.000 0.624 400 A CB -0.648 18.355 19.000 0.003 0.000 0.822 400 A HN 0.318 nan 8.150 nan 0.000 0.444 401 R N -1.946 118.567 120.500 0.022 0.000 2.096 401 R HA -0.124 4.217 4.340 0.001 0.000 0.235 401 R C 2.216 178.545 176.300 0.049 0.000 1.127 401 R CA 1.679 57.798 56.100 0.032 0.000 0.968 401 R CB -0.353 29.959 30.300 0.020 0.000 0.861 401 R HN 0.575 nan 8.270 nan 0.000 0.440 402 M N 1.290 120.927 119.600 0.062 0.000 2.117 402 M HA -0.147 4.334 4.480 0.001 0.000 0.262 402 M C 1.603 177.940 176.300 0.061 0.000 1.065 402 M CA 1.793 57.138 55.300 0.075 0.000 1.114 402 M CB 0.023 32.681 32.600 0.097 0.000 1.361 402 M HN -0.115 nan 8.290 nan 0.000 0.408 403 K N -0.134 120.301 120.400 0.059 0.000 2.020 403 K HA -0.180 4.141 4.320 0.001 0.000 0.212 403 K C 1.819 178.439 176.600 0.034 0.000 1.050 403 K CA 2.175 58.490 56.287 0.047 0.000 0.929 403 K CB -0.540 31.988 32.500 0.048 0.000 0.714 403 K HN 0.586 nan 8.250 nan 0.000 0.443 404 N N 0.348 119.067 118.700 0.032 0.000 2.084 404 N HA -0.172 4.568 4.740 0.001 0.000 0.190 404 N C 1.939 177.460 175.510 0.017 0.000 1.030 404 N CA 0.853 53.917 53.050 0.024 0.000 0.849 404 N CB -0.166 38.337 38.487 0.027 0.000 1.012 404 N HN 0.194 nan 8.380 nan 0.000 0.423 405 A N 1.572 124.408 122.820 0.026 0.000 1.877 405 A HA -0.099 4.221 4.320 0.001 0.000 0.216 405 A C 2.187 179.770 177.584 -0.002 0.000 1.186 405 A CA 1.078 53.123 52.037 0.014 0.000 0.620 405 A CB -0.805 18.222 19.000 0.045 0.000 0.822 405 A HN 0.172 nan 8.150 nan 0.000 0.443 406 L N -0.627 120.609 121.223 0.022 0.000 2.127 406 L HA -0.232 4.109 4.340 0.001 0.000 0.211 406 L C 2.826 179.698 176.870 0.003 0.000 1.089 406 L CA 1.151 56.004 54.840 0.022 0.000 0.757 406 L CB -0.415 41.666 42.059 0.036 0.000 0.899 406 L HN 0.414 nan 8.230 nan 0.000 0.434 407 Q N -0.292 119.509 119.800 0.001 0.000 2.172 407 Q HA -0.170 4.170 4.340 0.001 0.000 0.200 407 Q C 2.012 178.000 176.000 -0.020 0.000 0.964 407 Q CA 1.165 56.965 55.803 -0.005 0.000 0.855 407 Q CB -0.029 28.709 28.738 0.000 0.000 0.918 407 Q HN 0.581 nan 8.270 nan 0.000 0.444 408 E N 0.314 120.497 120.200 -0.028 0.000 2.152 408 E HA -0.081 4.269 4.350 0.001 0.000 0.192 408 E C 0.263 176.822 176.600 -0.067 0.000 0.983 408 E CA -0.206 56.172 56.400 -0.036 0.000 0.818 408 E CB 0.108 29.790 29.700 -0.030 0.000 0.758 408 E HN 0.031 nan 8.360 nan 0.000 0.467 409 L N 1.957 123.116 121.223 -0.108 0.000 2.534 409 L HA 0.064 4.404 4.340 0.001 0.000 0.271 409 L C -0.572 176.245 176.870 -0.088 0.000 1.178 409 L CA 0.889 55.626 54.840 -0.173 0.000 0.907 409 L CB 0.158 42.123 42.059 -0.157 0.000 1.164 409 L HN -0.068 nan 8.230 nan 0.000 0.482 410 I N 6.958 127.466 120.570 -0.104 0.000 2.389 410 I HA 0.390 4.560 4.170 0.001 0.000 0.288 410 I C -0.571 175.606 176.117 0.100 0.000 0.999 410 I CA -0.294 60.998 61.300 -0.013 0.000 1.129 410 I CB 1.270 39.259 38.000 -0.019 0.000 1.288 410 I HN 0.494 nan 8.210 nan 0.000 0.444 411 I N 5.533 126.184 120.570 0.135 0.000 2.517 411 I HA 0.298 4.469 4.170 0.001 0.000 0.280 411 I C -1.287 174.898 176.117 0.113 0.000 1.061 411 I CA -0.522 60.897 61.300 0.199 0.000 1.091 411 I CB 1.408 39.535 38.000 0.211 0.000 1.205 411 I HN 0.397 nan 8.210 nan 0.000 0.459 412 D N 3.752 124.214 120.400 0.104 0.000 2.228 412 D HA 0.677 5.317 4.640 0.001 0.000 0.247 412 D C 0.954 177.285 176.300 0.052 0.000 0.995 412 D CA 0.302 54.339 54.000 0.062 0.000 0.903 412 D CB 2.222 43.053 40.800 0.052 0.000 1.205 412 D HN 0.768 nan 8.370 nan 0.000 0.459 413 G N 0.299 109.117 108.800 0.030 0.000 2.284 413 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 413 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 413 G C 0.258 175.161 174.900 0.005 0.000 1.009 413 G CA 0.290 45.399 45.100 0.015 0.000 0.625 413 G HN 0.616 nan 8.290 nan 0.000 0.501 414 I N -2.657 117.921 120.570 0.014 0.000 3.074 414 I HA 0.814 4.984 4.170 0.001 0.000 0.310 414 I C -0.563 175.563 176.117 0.015 0.000 1.153 414 I CA -1.665 59.640 61.300 0.008 0.000 0.993 414 I CB 1.768 39.774 38.000 0.009 0.000 1.237 414 I HN -0.229 nan 8.210 nan 0.000 0.443 415 K N 2.488 122.892 120.400 0.007 0.000 2.218 415 K HA 0.486 4.806 4.320 0.001 0.000 0.276 415 K C -0.070 176.545 176.600 0.025 0.000 1.022 415 K CA -0.174 56.116 56.287 0.005 0.000 0.946 415 K CB 1.389 33.880 32.500 -0.016 0.000 1.000 415 K HN 0.949 nan 8.250 nan 0.000 0.468 416 T N -1.947 112.626 114.554 0.031 0.000 2.887 416 T HA 0.257 4.607 4.350 0.001 0.000 0.292 416 T C 0.566 175.293 174.700 0.046 0.000 1.087 416 T CA -0.931 61.204 62.100 0.057 0.000 1.009 416 T CB 0.995 69.914 68.868 0.085 0.000 1.203 416 T HN 0.463 nan 8.240 nan 0.000 0.518 417 N N 0.655 119.401 118.700 0.077 0.000 2.362 417 N HA 0.020 4.760 4.740 0.001 0.000 0.204 417 N C 1.319 176.870 175.510 0.069 0.000 1.166 417 N CA -0.125 52.974 53.050 0.082 0.000 0.831 417 N CB -0.641 37.936 38.487 0.150 0.000 1.008 417 N HN 0.396 nan 8.380 nan 0.000 0.472 418 V N 0.737 120.690 119.914 0.064 0.000 2.392 418 V HA -0.244 3.876 4.120 0.001 0.000 0.249 418 V C 1.673 177.789 176.094 0.035 0.000 1.059 418 V CA 2.003 64.338 62.300 0.059 0.000 1.051 418 V CB -0.444 31.415 31.823 0.061 0.000 0.658 418 V HN 0.258 nan 8.190 nan 0.000 0.455 419 D N -0.246 120.166 120.400 0.020 0.000 2.144 419 D HA -0.141 4.499 4.640 0.001 0.000 0.199 419 D C 1.956 178.261 176.300 0.010 0.000 0.984 419 D CA 1.068 55.072 54.000 0.007 0.000 0.834 419 D CB -0.307 40.486 40.800 -0.011 0.000 0.955 419 D HN 0.361 nan 8.370 nan 0.000 0.465 420 L N 1.078 122.312 121.223 0.019 0.000 2.012 420 L HA -0.192 4.149 4.340 0.001 0.000 0.210 420 L C 2.026 178.911 176.870 0.024 0.000 1.073 420 L CA 1.734 56.598 54.840 0.040 0.000 0.748 420 L CB -0.626 41.495 42.059 0.103 0.000 0.891 420 L HN -0.080 nan 8.230 nan 0.000 0.431 421 Q N -0.233 119.580 119.800 0.023 0.000 2.096 421 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 421 Q C 2.400 178.388 176.000 -0.020 0.000 0.982 421 Q CA 2.216 58.015 55.803 -0.007 0.000 0.850 421 Q CB -0.448 28.301 28.738 0.018 0.000 0.901 421 Q HN 0.618 nan 8.270 nan 0.000 0.422 422 I N 0.476 121.049 120.570 0.005 0.000 2.163 422 I HA -0.316 3.854 4.170 0.001 0.000 0.243 422 I C 2.570 178.693 176.117 0.011 0.000 1.085 422 I CA 1.269 62.576 61.300 0.011 0.000 1.347 422 I CB -0.243 37.767 38.000 0.016 0.000 1.044 422 I HN 0.160 nan 8.210 nan 0.000 0.408 423 R N 0.518 121.025 120.500 0.011 0.000 2.091 423 R HA -0.166 4.175 4.340 0.001 0.000 0.238 423 R C 2.302 178.614 176.300 0.020 0.000 1.136 423 R CA 1.550 57.663 56.100 0.022 0.000 0.959 423 R CB -0.420 29.893 30.300 0.022 0.000 0.856 423 R HN 0.383 nan 8.270 nan 0.000 0.437 424 I N 0.255 120.807 120.570 -0.030 0.000 2.252 424 I HA -0.257 3.913 4.170 0.001 0.000 0.245 424 I C 2.216 178.223 176.117 -0.184 0.000 1.102 424 I CA 0.938 62.169 61.300 -0.114 0.000 1.385 424 I CB -0.187 37.677 38.000 -0.227 0.000 1.064 424 I HN 0.139 nan 8.210 nan 0.000 0.414 425 M N 0.191 119.710 119.600 -0.135 0.000 2.279 425 M HA -0.149 4.332 4.480 0.001 0.000 0.264 425 M C 1.562 177.967 176.300 0.174 0.000 1.062 425 M CA 1.485 56.805 55.300 0.032 0.000 1.099 425 M CB -1.339 31.292 32.600 0.052 0.000 1.394 425 M HN 0.263 nan 8.290 nan 0.000 0.426 426 N N 0.514 119.279 118.700 0.108 0.000 2.422 426 N HA -0.034 4.707 4.740 0.001 0.000 0.181 426 N C 0.242 175.833 175.510 0.136 0.000 1.080 426 N CA 0.217 53.333 53.050 0.110 0.000 0.893 426 N CB 0.005 38.534 38.487 0.070 0.000 0.973 426 N HN 0.383 nan 8.380 nan 0.000 0.456 427 D N 1.337 121.843 120.400 0.178 0.000 2.417 427 D HA -0.022 4.618 4.640 0.001 0.000 0.250 427 D C 0.604 177.033 176.300 0.215 0.000 1.166 427 D CA 0.237 54.364 54.000 0.211 0.000 0.881 427 D CB 1.180 42.144 40.800 0.273 0.000 1.164 427 D HN 0.170 nan 8.370 nan 0.000 0.467 428 E N 2.774 123.066 120.200 0.153 0.000 2.150 428 E HA -0.140 4.210 4.350 0.001 0.000 0.193 428 E C 1.373 178.020 176.600 0.079 0.000 0.985 428 E CA 0.532 56.993 56.400 0.102 0.000 0.814 428 E CB 0.248 29.991 29.700 0.071 0.000 0.752 428 E HN 0.500 nan 8.360 nan 0.000 0.466 429 N N 0.601 119.338 118.700 0.062 0.000 2.142 429 N HA -0.147 4.593 4.740 0.001 0.000 0.186 429 N C 1.740 177.219 175.510 -0.053 0.000 1.023 429 N CA 0.801 53.810 53.050 -0.067 0.000 0.852 429 N CB -0.383 37.925 38.487 -0.297 0.000 0.998 429 N HN 0.142 nan 8.380 nan 0.000 0.424 430 F N 2.365 122.244 119.950 -0.118 0.000 2.126 430 F HA -0.186 4.341 4.527 0.001 0.000 0.299 430 F C 2.428 178.217 175.800 -0.019 0.000 1.096 430 F CA 1.436 59.401 58.000 -0.059 0.000 1.255 430 F CB -0.114 38.893 39.000 0.012 0.000 0.997 430 F HN 0.010 nan 8.300 nan 0.000 0.479 431 Q N -0.878 118.865 119.800 -0.094 0.000 2.170 431 Q HA -0.266 4.075 4.340 0.001 0.000 0.203 431 Q C 2.252 178.134 176.000 -0.197 0.000 0.976 431 Q CA 1.595 57.287 55.803 -0.185 0.000 0.858 431 Q CB -0.573 28.169 28.738 0.006 0.000 0.907 431 Q HN 0.616 nan 8.270 nan 0.000 0.433 432 H N -0.235 118.725 119.070 -0.184 0.000 2.326 432 H HA -0.008 4.549 4.556 0.001 0.000 0.301 432 H C 0.648 175.855 175.328 -0.202 0.000 1.081 432 H CA 1.534 57.486 56.048 -0.159 0.000 1.334 432 H CB 0.245 29.942 29.762 -0.108 0.000 1.385 432 H HN 0.279 nan 8.280 nan 0.000 0.504 433 G N -2.091 106.581 108.800 -0.214 0.000 2.619 433 G HA2 0.111 4.071 3.960 0.001 0.000 0.686 433 G HA3 0.111 4.071 3.960 0.001 0.000 0.686 433 G C 0.599 175.455 174.900 -0.073 0.000 1.256 433 G CA 0.174 45.126 45.100 -0.246 0.000 0.826 433 G HN 1.019 nan 8.290 nan 0.000 0.619 434 G N -1.380 107.396 108.800 -0.039 0.000 2.136 434 G HA2 0.158 4.118 3.960 0.001 0.000 0.242 434 G HA3 0.158 4.118 3.960 0.001 0.000 0.242 434 G C 1.033 175.955 174.900 0.037 0.000 0.989 434 G CA 1.429 46.547 45.100 0.030 0.000 0.682 434 G HN 2.824 nan 8.290 nan 0.000 0.522 435 T N -0.177 114.372 114.554 -0.008 0.000 2.932 435 T HA 0.430 4.780 4.350 0.001 0.000 0.312 435 T C 0.833 175.571 174.700 0.063 0.000 1.071 435 T CA 0.319 62.387 62.100 -0.053 0.000 1.128 435 T CB 1.195 69.917 68.868 -0.243 0.000 0.984 435 T HN 0.985 nan 8.240 nan 0.000 0.549 436 N N 2.125 120.885 118.700 0.099 0.000 2.364 436 N HA 0.196 4.936 4.740 0.001 0.000 0.264 436 N C 1.305 176.862 175.510 0.077 0.000 1.263 436 N CA -0.835 52.272 53.050 0.094 0.000 0.959 436 N CB 0.058 38.602 38.487 0.095 0.000 1.204 436 N HN 0.820 nan 8.380 nan 0.000 0.550 437 I N -4.052 116.480 120.570 -0.063 0.000 2.916 437 I HA -0.035 4.136 4.170 0.001 0.000 0.267 437 I C 0.559 176.575 176.117 -0.168 0.000 1.263 437 I CA 1.006 62.229 61.300 -0.128 0.000 1.471 437 I CB -0.426 37.462 38.000 -0.188 0.000 1.089 437 I HN 0.397 nan 8.210 nan 0.000 0.468 438 H N -0.773 118.367 119.070 0.116 0.000 2.575 438 H HA 0.044 4.600 4.556 0.001 0.000 0.267 438 H C 1.534 176.921 175.328 0.098 0.000 0.966 438 H CA 0.458 56.560 56.048 0.090 0.000 1.165 438 H CB -0.180 29.634 29.762 0.085 0.000 1.433 438 H HN 0.448 nan 8.280 nan 0.000 0.544 439 Y N 1.660 122.027 120.300 0.112 0.000 2.145 439 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 439 Y C 2.381 178.321 175.900 0.067 0.000 1.145 439 Y CA 1.072 59.228 58.100 0.093 0.000 1.148 439 Y CB -0.355 38.161 38.460 0.093 0.000 0.981 439 Y HN 0.089 nan 8.280 nan 0.000 0.507 440 L N 0.824 122.058 121.223 0.018 0.000 2.012 440 L HA -0.206 4.134 4.340 0.001 0.000 0.210 440 L C 2.110 178.902 176.870 -0.129 0.000 1.073 440 L CA 2.135 56.929 54.840 -0.076 0.000 0.748 440 L CB -0.903 41.158 42.059 0.004 0.000 0.891 440 L HN 0.316 nan 8.230 nan 0.000 0.431 441 E N -0.544 119.607 120.200 -0.080 0.000 2.153 441 E HA -0.241 4.109 4.350 0.001 0.000 0.194 441 E C 1.982 178.536 176.600 -0.077 0.000 0.988 441 E CA 1.371 57.730 56.400 -0.069 0.000 0.811 441 E CB -0.037 29.632 29.700 -0.051 0.000 0.746 441 E HN 0.652 nan 8.360 nan 0.000 0.466 442 K N 0.890 121.224 120.400 -0.109 0.000 2.243 442 K HA -0.036 4.284 4.320 0.001 0.000 0.201 442 K C 2.034 178.530 176.600 -0.174 0.000 1.051 442 K CA 0.721 56.939 56.287 -0.115 0.000 0.970 442 K CB 0.013 32.468 32.500 -0.075 0.000 0.755 442 K HN -0.125 nan 8.250 nan 0.000 0.465 443 K N 0.901 121.111 120.400 -0.317 0.000 2.097 443 K HA -0.094 4.226 4.320 0.001 0.000 0.205 443 K C 1.629 178.157 176.600 -0.120 0.000 1.050 443 K CA 0.864 56.984 56.287 -0.278 0.000 0.938 443 K CB 0.066 32.309 32.500 -0.428 0.000 0.718 443 K HN 0.095 nan 8.250 nan 0.000 0.442 444 L N 0.023 121.194 121.223 -0.086 0.000 2.341 444 L HA 0.088 4.429 4.340 0.001 0.000 0.214 444 L C 2.207 179.075 176.870 -0.004 0.000 1.115 444 L CA 1.386 56.220 54.840 -0.010 0.000 0.820 444 L CB -0.371 41.712 42.059 0.041 0.000 0.944 444 L HN 0.289 nan 8.230 nan 0.000 0.452 445 G N -1.201 107.582 108.800 -0.028 0.000 2.453 445 G HA2 0.394 4.355 3.960 0.001 0.000 0.215 445 G HA3 0.394 4.355 3.960 0.001 0.000 0.215 445 G C 0.342 175.230 174.900 -0.019 0.000 1.147 445 G CA 1.126 46.215 45.100 -0.018 0.000 0.802 445 G HN 0.335 nan 8.290 nan 0.000 0.535 446 L N 0.000 121.205 121.223 -0.030 0.000 2.949 446 L HA 0.000 4.340 4.340 0.001 0.000 0.249 446 L CA 0.000 nan 54.840 nan 0.000 0.813 446 L CB 0.000 nan 42.059 nan 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502