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 2w6z_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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 L N 2.257 123.483 121.223 0.005 0.000 2.410 2 L HA 0.189 4.530 4.340 0.001 0.000 0.273 2 L C 0.728 177.607 176.870 0.016 0.000 1.152 2 L CA -0.015 54.832 54.840 0.012 0.000 0.855 2 L CB 0.299 42.367 42.059 0.015 0.000 1.129 2 L HN 0.842 nan 8.230 nan 0.000 0.463 3 D N 2.227 122.639 120.400 0.019 0.000 2.117 3 D HA -0.099 4.541 4.640 0.001 0.000 0.198 3 D C 0.474 176.790 176.300 0.026 0.000 0.982 3 D CA 1.440 55.452 54.000 0.020 0.000 0.828 3 D CB 0.410 41.221 40.800 0.019 0.000 0.967 3 D HN 0.473 nan 8.370 nan 0.000 0.464 4 K N -0.328 120.095 120.400 0.037 0.000 2.561 4 K HA 0.333 4.653 4.320 0.001 0.000 0.254 4 K C -1.582 175.052 176.600 0.056 0.000 0.942 4 K CA -0.774 55.538 56.287 0.043 0.000 0.818 4 K CB 1.137 33.666 32.500 0.048 0.000 1.306 4 K HN 0.181 nan 8.250 nan 0.000 0.435 5 I N 0.396 120.993 120.570 0.045 0.000 2.785 5 I HA 0.569 4.739 4.170 0.001 0.000 0.302 5 I C -1.085 175.050 176.117 0.030 0.000 1.069 5 I CA -1.094 60.232 61.300 0.043 0.000 1.045 5 I CB 2.198 40.222 38.000 0.039 0.000 1.236 5 I HN 0.185 nan 8.210 nan 0.000 0.429 6 V N 5.759 125.681 119.914 0.012 0.000 2.432 6 V HA 0.335 4.456 4.120 0.001 0.000 0.275 6 V C 0.315 176.420 176.094 0.018 0.000 1.043 6 V CA -0.311 61.991 62.300 0.004 0.000 0.925 6 V CB 1.269 33.070 31.823 -0.038 0.000 0.985 6 V HN 0.497 nan 8.190 nan 0.000 0.466 7 I N 4.696 125.275 120.570 0.015 0.000 2.281 7 I HA 0.328 4.498 4.170 0.001 0.000 0.293 7 I C 0.891 176.992 176.117 -0.027 0.000 1.085 7 I CA -0.071 61.212 61.300 -0.028 0.000 1.257 7 I CB 1.009 38.965 38.000 -0.074 0.000 1.430 7 I HN 0.677 nan 8.210 nan 0.000 0.489 8 A N 6.261 129.074 122.820 -0.012 0.000 3.118 8 A HA 0.357 4.677 4.320 0.001 0.000 0.256 8 A C 0.122 177.621 177.584 -0.141 0.000 1.667 8 A CA -0.021 52.007 52.037 -0.016 0.000 1.338 8 A CB -0.532 18.514 19.000 0.076 0.000 1.127 8 A HN 0.781 nan 8.150 nan 0.000 0.634 9 N N 0.128 118.675 118.700 -0.254 0.000 3.449 9 N HA 0.432 5.172 4.740 0.001 0.000 0.312 9 N C -0.975 174.157 175.510 -0.630 0.000 1.557 9 N CA -0.378 52.353 53.050 -0.533 0.000 0.864 9 N CB 1.311 39.552 38.487 -0.410 0.000 1.799 9 N HN 0.662 nan 8.380 nan 0.000 0.554 10 R N -0.946 119.119 120.500 -0.724 0.000 2.870 10 R HA 0.708 5.049 4.340 0.001 0.000 0.262 10 R C 0.501 176.457 176.300 -0.574 0.000 1.112 10 R CA -0.052 55.672 56.100 -0.626 0.000 0.976 10 R CB 0.163 29.939 30.300 -0.873 0.000 1.261 10 R HN 0.688 nan 8.270 nan 0.000 0.453 11 G N 0.977 109.420 108.800 -0.596 0.000 2.564 11 G HA2 -0.455 3.505 3.960 0.001 0.000 0.273 11 G HA3 -0.455 3.505 3.960 0.001 0.000 0.273 11 G C 0.660 175.152 174.900 -0.679 0.000 1.242 11 G CA 1.036 45.543 45.100 -0.989 0.000 0.951 11 G HN 1.026 nan 8.290 nan 0.000 0.564 12 E N -0.357 119.637 120.200 -0.342 0.000 2.110 12 E HA 0.018 4.368 4.350 0.001 0.000 0.193 12 E C 2.466 178.954 176.600 -0.186 0.000 0.988 12 E CA 2.125 58.469 56.400 -0.093 0.000 0.804 12 E CB -0.155 29.554 29.700 0.014 0.000 0.745 12 E HN 0.782 nan 8.360 nan 0.000 0.458 13 I N 0.779 121.188 120.570 -0.269 0.000 2.353 13 I HA -0.011 4.159 4.170 0.001 0.000 0.248 13 I C 2.221 178.081 176.117 -0.427 0.000 1.119 13 I CA 1.202 62.297 61.300 -0.341 0.000 1.417 13 I CB -0.620 36.963 38.000 -0.695 0.000 1.078 13 I HN 0.242 nan 8.210 nan 0.000 0.421 14 A N 0.084 122.569 122.820 -0.558 0.000 1.902 14 A HA -0.206 4.115 4.320 0.001 0.000 0.217 14 A C 2.238 179.478 177.584 -0.573 0.000 1.181 14 A CA 1.977 53.567 52.037 -0.745 0.000 0.623 14 A CB -1.084 17.117 19.000 -1.333 0.000 0.818 14 A HN 0.485 nan 8.150 nan 0.000 0.443 15 L N -0.356 120.630 121.223 -0.394 0.000 2.056 15 L HA -0.077 4.264 4.340 0.001 0.000 0.207 15 L C 2.397 179.197 176.870 -0.117 0.000 1.078 15 L CA 2.393 57.147 54.840 -0.143 0.000 0.749 15 L CB -0.612 41.413 42.059 -0.056 0.000 0.901 15 L HN 0.407 nan 8.230 nan 0.000 0.433 16 R N 0.132 120.551 120.500 -0.135 0.000 2.096 16 R HA -0.175 4.166 4.340 0.001 0.000 0.240 16 R C 2.119 178.352 176.300 -0.113 0.000 1.139 16 R CA 2.355 58.406 56.100 -0.082 0.000 0.952 16 R CB -0.834 29.448 30.300 -0.029 0.000 0.854 16 R HN 0.528 nan 8.270 nan 0.000 0.436 17 I N 0.103 120.546 120.570 -0.212 0.000 2.252 17 I HA -0.216 3.955 4.170 0.001 0.000 0.245 17 I C 2.315 178.349 176.117 -0.138 0.000 1.102 17 I CA 1.015 62.168 61.300 -0.246 0.000 1.385 17 I CB -0.278 37.457 38.000 -0.442 0.000 1.064 17 I HN 0.232 nan 8.210 nan 0.000 0.414 18 L N 0.872 122.027 121.223 -0.113 0.000 2.012 18 L HA -0.252 4.088 4.340 0.001 0.000 0.210 18 L C 2.787 179.644 176.870 -0.023 0.000 1.073 18 L CA 1.705 56.522 54.840 -0.038 0.000 0.748 18 L CB -0.287 41.782 42.059 0.015 0.000 0.891 18 L HN 0.102 nan 8.230 nan 0.000 0.431 19 R N -0.341 120.144 120.500 -0.026 0.000 2.081 19 R HA -0.139 4.201 4.340 0.001 0.000 0.235 19 R C 2.352 178.647 176.300 -0.008 0.000 1.131 19 R CA 1.301 57.395 56.100 -0.009 0.000 0.960 19 R CB -0.636 29.662 30.300 -0.003 0.000 0.856 19 R HN 0.556 nan 8.270 nan 0.000 0.436 20 A N 0.722 123.531 122.820 -0.018 0.000 1.902 20 A HA -0.191 4.130 4.320 0.001 0.000 0.217 20 A C 2.415 179.995 177.584 -0.007 0.000 1.181 20 A CA 1.489 53.519 52.037 -0.011 0.000 0.623 20 A CB -0.891 18.097 19.000 -0.019 0.000 0.818 20 A HN 0.455 nan 8.150 nan 0.000 0.443 21 C N -0.508 118.785 119.300 -0.012 0.000 2.413 21 C HA -0.128 4.333 4.460 0.001 0.000 0.277 21 C C 2.735 177.726 174.990 0.002 0.000 1.228 21 C CA 1.417 60.434 59.018 -0.002 0.000 1.731 21 C CB -1.083 26.655 27.740 -0.003 0.000 2.042 21 C HN 0.613 nan 8.230 nan 0.000 0.468 22 K N 0.493 120.894 120.400 0.001 0.000 2.103 22 K HA -0.180 4.141 4.320 0.001 0.000 0.207 22 K C 1.880 178.483 176.600 0.005 0.000 1.048 22 K CA 1.467 57.756 56.287 0.004 0.000 0.930 22 K CB -0.289 32.214 32.500 0.005 0.000 0.716 22 K HN 0.626 nan 8.250 nan 0.000 0.444 23 E N 0.614 120.816 120.200 0.005 0.000 2.153 23 E HA -0.139 4.211 4.350 0.001 0.000 0.194 23 E C 1.700 178.304 176.600 0.005 0.000 0.988 23 E CA 0.828 57.232 56.400 0.006 0.000 0.811 23 E CB 0.028 29.732 29.700 0.007 0.000 0.746 23 E HN 0.260 nan 8.360 nan 0.000 0.466 24 L N -0.604 120.622 121.223 0.005 0.000 2.592 24 L HA 0.165 4.505 4.340 0.001 0.000 0.227 24 L C 1.235 178.108 176.870 0.005 0.000 1.127 24 L CA 0.250 55.093 54.840 0.004 0.000 0.884 24 L CB 0.214 42.276 42.059 0.004 0.000 1.065 24 L HN 0.261 nan 8.230 nan 0.000 0.457 25 G N 1.169 109.972 108.800 0.005 0.000 2.147 25 G HA2 -0.285 3.675 3.960 0.001 0.000 0.244 25 G HA3 -0.285 3.675 3.960 0.001 0.000 0.244 25 G C 0.154 175.059 174.900 0.008 0.000 1.005 25 G CA -0.143 44.961 45.100 0.006 0.000 0.713 25 G HN 0.303 nan 8.290 nan 0.000 0.515 26 I N 0.681 121.256 120.570 0.009 0.000 2.371 26 I HA 0.263 4.433 4.170 0.001 0.000 0.290 26 I C 0.865 176.990 176.117 0.014 0.000 1.028 26 I CA -0.538 60.769 61.300 0.012 0.000 1.345 26 I CB 0.973 38.981 38.000 0.013 0.000 1.407 26 I HN -0.004 nan 8.210 nan 0.000 0.501 27 K N 4.150 124.560 120.400 0.017 0.000 2.295 27 K HA 0.274 4.595 4.320 0.001 0.000 0.270 27 K C 0.044 176.657 176.600 0.022 0.000 1.011 27 K CA -0.281 56.017 56.287 0.018 0.000 0.953 27 K CB 0.637 33.149 32.500 0.020 0.000 0.956 27 K HN 0.661 nan 8.250 nan 0.000 0.477 28 T N -1.806 112.761 114.554 0.021 0.000 2.823 28 T HA 0.468 4.819 4.350 0.001 0.000 0.279 28 T C -0.375 174.342 174.700 0.030 0.000 0.998 28 T CA -0.962 61.154 62.100 0.027 0.000 0.994 28 T CB 1.185 70.070 68.868 0.029 0.000 0.960 28 T HN 0.140 nan 8.240 nan 0.000 0.448 29 V N 2.336 122.271 119.914 0.035 0.000 2.378 29 V HA 0.692 4.812 4.120 0.001 0.000 0.288 29 V C 0.331 176.458 176.094 0.055 0.000 1.016 29 V CA -1.010 61.312 62.300 0.036 0.000 0.840 29 V CB 1.062 32.902 31.823 0.028 0.000 0.994 29 V HN 1.239 nan 8.190 nan 0.000 0.431 30 A N 5.489 128.348 122.820 0.065 0.000 2.260 30 A HA 0.704 5.025 4.320 0.001 0.000 0.312 30 A C -0.100 177.566 177.584 0.136 0.000 1.321 30 A CA -0.469 51.634 52.037 0.109 0.000 0.928 30 A CB 0.653 19.643 19.000 -0.016 0.000 1.158 30 A HN 1.164 nan 8.150 nan 0.000 0.542 31 V N 2.232 122.215 119.914 0.115 0.000 2.509 31 V HA 0.810 4.930 4.120 0.001 0.000 0.284 31 V C -0.357 175.808 176.094 0.119 0.000 1.047 31 V CA -0.294 62.024 62.300 0.029 0.000 0.952 31 V CB 0.266 32.065 31.823 -0.040 0.000 0.988 31 V HN 1.108 nan 8.190 nan 0.000 0.469 32 H N 1.363 120.402 119.070 -0.053 0.000 3.037 32 H HA 0.782 5.339 4.556 0.001 0.000 0.355 32 H C -0.207 174.984 175.328 -0.229 0.000 1.263 32 H CA -0.184 55.837 56.048 -0.045 0.000 1.129 32 H CB 1.088 30.865 29.762 0.025 0.000 1.861 32 H HN 0.911 nan 8.280 nan 0.000 0.546 33 S N 0.535 116.111 115.700 -0.207 0.000 2.624 33 S HA 0.126 4.596 4.470 0.001 0.000 0.263 33 S C 0.940 175.600 174.600 0.099 0.000 1.287 33 S CA -0.126 57.966 58.200 -0.179 0.000 0.990 33 S CB 0.910 64.043 63.200 -0.111 0.000 0.950 33 S HN 0.890 nan 8.310 nan 0.000 0.561 34 S N 0.862 116.577 115.700 0.026 0.000 2.442 34 S HA -0.037 4.434 4.470 0.001 0.000 0.236 34 S C 1.770 176.449 174.600 0.132 0.000 1.007 34 S CA 0.575 58.828 58.200 0.089 0.000 0.965 34 S CB -0.931 62.280 63.200 0.018 0.000 0.773 34 S HN 1.054 nan 8.310 nan 0.000 0.504 35 A N 1.123 124.029 122.820 0.143 0.000 2.167 35 A HA 0.099 4.420 4.320 0.001 0.000 0.214 35 A C 1.218 178.975 177.584 0.288 0.000 1.151 35 A CA 0.775 52.943 52.037 0.218 0.000 0.735 35 A CB -0.087 19.068 19.000 0.259 0.000 0.802 35 A HN 0.321 nan 8.150 nan 0.000 0.467 36 D N -1.266 119.306 120.400 0.285 0.000 2.501 36 D HA 0.126 4.767 4.640 0.001 0.000 0.226 36 D C 1.461 177.801 176.300 0.067 0.000 1.198 36 D CA -0.096 54.057 54.000 0.255 0.000 0.830 36 D CB 0.054 41.031 40.800 0.296 0.000 1.014 36 D HN 0.422 nan 8.370 nan 0.000 0.496 37 R N 0.581 121.094 120.500 0.021 0.000 2.127 37 R HA -0.089 4.252 4.340 0.001 0.000 0.238 37 R C 0.190 176.414 176.300 -0.127 0.000 1.134 37 R CA 1.182 57.162 56.100 -0.200 0.000 0.975 37 R CB 0.304 30.591 30.300 -0.021 0.000 0.865 37 R HN -0.057 nan 8.270 nan 0.000 0.447 38 D N 0.285 120.724 120.400 0.064 0.000 2.388 38 D HA 0.078 4.718 4.640 0.001 0.000 0.221 38 D C -0.131 176.333 176.300 0.273 0.000 1.133 38 D CA -0.048 54.057 54.000 0.175 0.000 0.831 38 D CB 0.223 41.188 40.800 0.274 0.000 0.962 38 D HN 0.214 nan 8.370 nan 0.000 0.502 39 L N 1.261 122.573 121.223 0.149 0.000 2.514 39 L HA -0.016 4.325 4.340 0.001 0.000 0.280 39 L C 2.087 178.982 176.870 0.042 0.000 1.223 39 L CA 0.134 55.036 54.840 0.102 0.000 0.864 39 L CB 1.008 43.093 42.059 0.045 0.000 1.118 39 L HN -0.117 nan 8.230 nan 0.000 0.494 40 K N 2.222 122.684 120.400 0.104 0.000 2.044 40 K HA -0.244 4.077 4.320 0.001 0.000 0.210 40 K C 2.045 178.643 176.600 -0.003 0.000 1.049 40 K CA 1.975 58.293 56.287 0.052 0.000 0.927 40 K CB -0.113 32.441 32.500 0.090 0.000 0.713 40 K HN 0.835 nan 8.250 nan 0.000 0.443 41 H N -0.362 118.681 119.070 -0.046 0.000 2.423 41 H HA -0.041 4.515 4.556 0.001 0.000 0.297 41 H C 1.896 177.191 175.328 -0.055 0.000 1.075 41 H CA 1.200 57.212 56.048 -0.060 0.000 1.342 41 H CB -0.524 29.185 29.762 -0.088 0.000 1.395 41 H HN 0.028 nan 8.280 nan 0.000 0.530 42 V N 1.912 121.341 119.914 -0.809 0.000 2.343 42 V HA -0.233 3.887 4.120 0.001 0.000 0.247 42 V C 3.089 179.025 176.094 -0.264 0.000 1.051 42 V CA 1.564 63.527 62.300 -0.561 0.000 1.036 42 V CB -0.606 30.892 31.823 -0.542 0.000 0.654 42 V HN 0.290 nan 8.190 nan 0.000 0.451 43 L N -0.819 120.290 121.223 -0.191 0.000 2.201 43 L HA -0.112 4.228 4.340 0.001 0.000 0.212 43 L C 2.148 178.964 176.870 -0.091 0.000 1.105 43 L CA 1.232 56.001 54.840 -0.119 0.000 0.775 43 L CB -0.398 41.598 42.059 -0.106 0.000 0.913 43 L HN 0.315 nan 8.230 nan 0.000 0.440 44 L N -0.683 120.491 121.223 -0.083 0.000 2.477 44 L HA 0.198 4.538 4.340 0.001 0.000 0.220 44 L C 1.403 178.254 176.870 -0.032 0.000 1.106 44 L CA -0.454 54.359 54.840 -0.045 0.000 0.851 44 L CB -0.238 41.809 42.059 -0.020 0.000 0.994 44 L HN 0.101 nan 8.230 nan 0.000 0.462 45 A N 0.092 122.883 122.820 -0.048 0.000 2.366 45 A HA 0.036 4.357 4.320 0.001 0.000 0.249 45 A C 0.729 178.305 177.584 -0.013 0.000 1.084 45 A CA -0.264 51.761 52.037 -0.020 0.000 0.794 45 A CB 0.261 19.245 19.000 -0.026 0.000 1.034 45 A HN 0.137 nan 8.150 nan 0.000 0.491 46 D N 0.290 120.691 120.400 0.001 0.000 2.117 46 D HA -0.022 4.618 4.640 0.001 0.000 0.198 46 D C 0.305 176.608 176.300 0.005 0.000 0.982 46 D CA 1.446 55.448 54.000 0.004 0.000 0.828 46 D CB 0.235 41.040 40.800 0.009 0.000 0.967 46 D HN 0.737 nan 8.370 nan 0.000 0.464 47 E N -0.751 119.456 120.200 0.011 0.000 2.343 47 E HA 0.432 4.783 4.350 0.001 0.000 0.270 47 E C -0.646 175.968 176.600 0.024 0.000 0.895 47 E CA -0.584 55.826 56.400 0.016 0.000 0.767 47 E CB 2.545 32.257 29.700 0.020 0.000 1.248 47 E HN -0.026 nan 8.360 nan 0.000 0.440 48 T N -1.866 112.711 114.554 0.038 0.000 2.900 48 T HA 0.682 5.032 4.350 0.001 0.000 0.295 48 T C -0.846 173.898 174.700 0.074 0.000 1.044 48 T CA -0.712 61.439 62.100 0.085 0.000 0.995 48 T CB 1.269 70.204 68.868 0.111 0.000 1.072 48 T HN 0.149 nan 8.240 nan 0.000 0.473 49 V N 1.664 121.600 119.914 0.036 0.000 2.623 49 V HA 0.437 4.557 4.120 0.001 0.000 0.304 49 V C 0.183 176.040 176.094 -0.396 0.000 1.054 49 V CA -1.201 61.041 62.300 -0.098 0.000 0.882 49 V CB 1.499 33.272 31.823 -0.083 0.000 1.002 49 V HN 1.294 nan 8.190 nan 0.000 0.424 50 C N 6.759 125.789 119.300 -0.451 0.000 2.555 50 C HA 0.452 4.913 4.460 0.001 0.000 0.385 50 C C 1.630 176.394 174.990 -0.376 0.000 1.296 50 C CA -0.221 58.405 59.018 -0.654 0.000 1.757 50 C CB -1.264 26.275 27.740 -0.336 0.000 2.445 50 C HN 0.892 nan 8.230 nan 0.000 0.571 51 I N 4.335 124.666 120.570 -0.398 0.000 3.956 51 I HA 0.547 4.718 4.170 0.001 0.000 0.333 51 I C 0.810 176.781 176.117 -0.245 0.000 1.302 51 I CA 0.445 61.578 61.300 -0.278 0.000 1.122 51 I CB -0.481 37.352 38.000 -0.278 0.000 1.013 51 I HN 0.793 nan 8.210 nan 0.000 0.405 52 G N 1.377 110.031 108.800 -0.244 0.000 2.359 52 G HA2 0.172 4.133 3.960 0.001 0.000 0.293 52 G HA3 0.172 4.133 3.960 0.001 0.000 0.293 52 G C -3.319 171.481 174.900 -0.166 0.000 1.300 52 G CA -0.751 44.241 45.100 -0.179 0.000 0.888 52 G HN -0.086 nan 8.290 nan 0.000 0.541 53 P HA 0.404 nan 4.420 nan 0.000 0.275 53 P C 1.225 178.432 177.300 -0.155 0.000 1.270 53 P CA 0.774 63.798 63.100 -0.126 0.000 0.791 53 P CB 0.657 32.292 31.700 -0.107 0.000 1.089 54 A N 0.299 122.977 122.820 -0.237 0.000 1.892 54 A HA -0.045 4.275 4.320 0.001 0.000 0.218 54 A C -1.108 176.344 177.584 -0.219 0.000 1.188 54 A CA 1.473 53.288 52.037 -0.369 0.000 0.631 54 A CB -2.653 15.669 19.000 -1.130 0.000 0.822 54 A HN 0.535 nan 8.150 nan 0.000 0.447 55 P HA 0.121 nan 4.420 nan 0.000 0.265 55 P C 0.611 177.985 177.300 0.123 0.000 1.193 55 P CA 0.459 63.547 63.100 -0.019 0.000 0.765 55 P CB 0.789 32.477 31.700 -0.019 0.000 0.823 56 S N 1.965 117.844 115.700 0.298 0.000 2.383 56 S HA -0.150 4.320 4.470 0.001 0.000 0.229 56 S C 1.894 176.614 174.600 0.199 0.000 1.030 56 S CA 1.191 59.634 58.200 0.405 0.000 1.002 56 S CB -0.758 62.806 63.200 0.606 0.000 0.829 56 S HN 0.440 nan 8.310 nan 0.000 0.467 57 V N 1.875 121.870 119.914 0.134 0.000 2.453 57 V HA -0.181 3.939 4.120 0.001 0.000 0.252 57 V C 1.753 177.858 176.094 0.018 0.000 1.068 57 V CA 1.684 64.026 62.300 0.070 0.000 1.070 57 V CB -0.340 31.514 31.823 0.051 0.000 0.664 57 V HN 0.331 nan 8.190 nan 0.000 0.461 58 K N 0.098 120.495 120.400 -0.006 0.000 2.400 58 K HA 0.160 4.481 4.320 0.001 0.000 0.194 58 K C 1.635 178.167 176.600 -0.112 0.000 1.033 58 K CA 1.026 57.281 56.287 -0.053 0.000 1.021 58 K CB 0.429 32.891 32.500 -0.063 0.000 0.808 58 K HN 0.756 nan 8.250 nan 0.000 0.505 59 S N -1.147 114.464 115.700 -0.148 0.000 3.799 59 S HA 0.055 4.525 4.470 0.001 0.000 0.170 59 S C 1.614 176.001 174.600 -0.354 0.000 0.840 59 S CA -0.320 57.677 58.200 -0.339 0.000 1.025 59 S CB -0.577 62.289 63.200 -0.556 0.000 1.455 59 S HN 0.020 nan 8.310 nan 0.000 0.804 60 Y N 2.319 122.533 120.300 -0.144 0.000 2.483 60 Y HA 0.329 4.879 4.550 0.001 0.000 0.291 60 Y C 1.822 177.614 175.900 -0.180 0.000 1.143 60 Y CA 0.527 58.438 58.100 -0.315 0.000 1.289 60 Y CB -0.514 37.471 38.460 -0.792 0.000 0.983 60 Y HN 0.240 nan 8.280 nan 0.000 0.556 61 L N -0.358 120.903 121.223 0.064 0.000 2.693 61 L HA 0.130 4.470 4.340 0.001 0.000 0.235 61 L C 0.521 177.359 176.870 -0.052 0.000 1.127 61 L CA -0.114 54.746 54.840 0.032 0.000 0.914 61 L CB -0.029 42.102 42.059 0.119 0.000 1.193 61 L HN 0.000 nan 8.230 nan 0.000 0.502 62 N N 1.410 120.061 118.700 -0.082 0.000 2.555 62 N HA 0.171 4.912 4.740 0.001 0.000 0.244 62 N C 0.974 176.440 175.510 -0.072 0.000 1.114 62 N CA 0.094 53.102 53.050 -0.071 0.000 0.963 62 N CB 0.542 38.978 38.487 -0.085 0.000 1.276 62 N HN 0.160 nan 8.380 nan 0.000 0.510 63 I N 4.010 124.554 120.570 -0.043 0.000 2.127 63 I HA -0.193 3.977 4.170 0.001 0.000 0.241 63 I C -0.682 175.478 176.117 0.071 0.000 1.075 63 I CA 1.071 62.392 61.300 0.035 0.000 1.334 63 I CB -0.976 37.101 38.000 0.128 0.000 1.040 63 I HN 0.405 nan 8.210 nan 0.000 0.405 64 P HA -0.206 nan 4.420 nan 0.000 0.216 64 P C 1.432 178.739 177.300 0.011 0.000 1.153 64 P CA 1.965 65.086 63.100 0.034 0.000 0.858 64 P CB -0.053 31.659 31.700 0.019 0.000 0.789 65 A N -0.924 121.884 122.820 -0.020 0.000 1.898 65 A HA -0.155 4.165 4.320 0.001 0.000 0.216 65 A C 2.205 179.758 177.584 -0.051 0.000 1.181 65 A CA 1.373 53.380 52.037 -0.049 0.000 0.620 65 A CB -1.534 17.413 19.000 -0.089 0.000 0.819 65 A HN 0.112 nan 8.150 nan 0.000 0.442 66 I N -0.013 120.534 120.570 -0.039 0.000 2.202 66 I HA -0.211 3.959 4.170 0.001 0.000 0.242 66 I C 2.175 178.277 176.117 -0.025 0.000 1.091 66 I CA 0.838 62.122 61.300 -0.026 0.000 1.368 66 I CB -0.262 37.745 38.000 0.011 0.000 1.058 66 I HN 0.241 nan 8.210 nan 0.000 0.410 67 I N 0.184 120.763 120.570 0.016 0.000 2.226 67 I HA -0.285 3.886 4.170 0.001 0.000 0.245 67 I C 2.791 178.909 176.117 0.001 0.000 1.100 67 I CA 1.473 62.756 61.300 -0.027 0.000 1.374 67 I CB -1.213 36.826 38.000 0.065 0.000 1.057 67 I HN 0.248 nan 8.210 nan 0.000 0.413 68 S N 0.837 116.549 115.700 0.020 0.000 2.359 68 S HA -0.194 4.276 4.470 0.001 0.000 0.224 68 S C 2.250 176.859 174.600 0.015 0.000 1.035 68 S CA 1.742 59.958 58.200 0.027 0.000 1.018 68 S CB -0.174 63.031 63.200 0.007 0.000 0.876 68 S HN 0.490 nan 8.310 nan 0.000 0.448 69 A N 1.275 124.083 122.820 -0.020 0.000 1.902 69 A HA 0.177 4.498 4.320 0.001 0.000 0.217 69 A C 2.472 180.050 177.584 -0.010 0.000 1.181 69 A CA 1.926 53.948 52.037 -0.025 0.000 0.623 69 A CB -1.379 17.590 19.000 -0.053 0.000 0.818 69 A HN 0.791 nan 8.150 nan 0.000 0.443 70 A N -0.280 122.503 122.820 -0.062 0.000 1.933 70 A HA -0.170 4.151 4.320 0.001 0.000 0.218 70 A C 1.927 179.628 177.584 0.194 0.000 1.175 70 A CA 1.692 53.672 52.037 -0.095 0.000 0.628 70 A CB -0.474 18.153 19.000 -0.622 0.000 0.814 70 A HN 0.653 nan 8.150 nan 0.000 0.444 71 E N -0.103 120.250 120.200 0.256 0.000 2.028 71 E HA -0.160 4.191 4.350 0.001 0.000 0.191 71 E C 1.964 178.652 176.600 0.146 0.000 0.988 71 E CA 1.501 58.077 56.400 0.294 0.000 0.799 71 E CB -0.408 29.427 29.700 0.224 0.000 0.755 71 E HN 0.844 nan 8.360 nan 0.000 0.447 72 I N 0.359 120.982 120.570 0.089 0.000 2.286 72 I HA -0.170 4.000 4.170 0.001 0.000 0.248 72 I C 2.459 178.607 176.117 0.051 0.000 1.115 72 I CA 1.525 62.858 61.300 0.054 0.000 1.392 72 I CB -0.911 37.107 38.000 0.029 0.000 1.065 72 I HN 0.020 nan 8.210 nan 0.000 0.418 73 T N -1.569 113.021 114.554 0.059 0.000 3.148 73 T HA 0.339 4.689 4.350 0.001 0.000 0.253 73 T C 1.606 176.347 174.700 0.068 0.000 1.134 73 T CA 0.343 62.475 62.100 0.052 0.000 1.051 73 T CB -0.101 68.793 68.868 0.043 0.000 0.959 73 T HN 0.727 nan 8.240 nan 0.000 0.525 74 G N 1.302 110.159 108.800 0.095 0.000 2.160 74 G HA2 -0.040 3.920 3.960 0.001 0.000 0.251 74 G HA3 -0.040 3.920 3.960 0.001 0.000 0.251 74 G C 0.295 175.267 174.900 0.120 0.000 1.008 74 G CA -0.056 45.098 45.100 0.090 0.000 0.724 74 G HN 1.157 nan 8.290 nan 0.000 0.514 75 A N -0.775 122.156 122.820 0.185 0.000 2.406 75 A HA 0.689 5.010 4.320 0.001 0.000 0.243 75 A C 1.684 179.458 177.584 0.316 0.000 1.082 75 A CA 0.828 52.988 52.037 0.205 0.000 0.786 75 A CB 0.767 19.860 19.000 0.154 0.000 1.029 75 A HN 1.626 nan 8.150 nan 0.000 0.495 76 V N -2.667 117.388 119.914 0.236 0.000 3.605 76 V HA 0.639 4.760 4.120 0.001 0.000 0.284 76 V C 0.535 176.811 176.094 0.304 0.000 1.386 76 V CA 0.768 63.198 62.300 0.217 0.000 1.053 76 V CB -1.011 30.858 31.823 0.077 0.000 0.857 76 V HN 1.717 nan 8.190 nan 0.000 0.436 77 A N 0.111 123.081 122.820 0.250 0.000 2.609 77 A HA 0.876 5.196 4.320 0.001 0.000 0.291 77 A C -1.368 176.237 177.584 0.036 0.000 1.096 77 A CA -0.621 51.501 52.037 0.141 0.000 0.684 77 A CB 1.714 20.748 19.000 0.058 0.000 1.282 77 A HN 0.278 nan 8.150 nan 0.000 0.412 78 I N 1.699 122.258 120.570 -0.017 0.000 2.499 78 I HA 0.304 4.474 4.170 0.001 0.000 0.288 78 I C -0.976 175.100 176.117 -0.068 0.000 1.048 78 I CA -0.520 60.763 61.300 -0.029 0.000 1.062 78 I CB 1.984 39.969 38.000 -0.024 0.000 1.238 78 I HN 0.733 nan 8.210 nan 0.000 0.426 79 H N 8.595 127.599 119.070 -0.110 0.000 2.556 79 H HA 0.349 4.905 4.556 0.001 0.000 0.310 79 H C -2.083 173.180 175.328 -0.108 0.000 1.057 79 H CA -2.237 53.710 56.048 -0.169 0.000 1.264 79 H CB 2.072 31.745 29.762 -0.149 0.000 1.404 79 H HN 0.319 nan 8.280 nan 0.000 0.462 80 P HA 0.098 nan 4.420 nan 0.000 0.251 80 P C 0.823 178.215 177.300 0.154 0.000 1.223 80 P CA 0.982 64.207 63.100 0.209 0.000 0.796 80 P CB 0.820 32.697 31.700 0.294 0.000 1.068 81 G N 0.978 109.917 108.800 0.232 0.000 2.550 81 G HA2 -0.251 3.710 3.960 0.001 0.000 0.277 81 G HA3 -0.251 3.710 3.960 0.001 0.000 0.277 81 G C -0.571 174.368 174.900 0.066 0.000 1.190 81 G CA 0.435 45.505 45.100 -0.049 0.000 0.971 81 G HN 0.445 nan 8.290 nan 0.000 0.559 82 Y N -1.062 119.285 120.300 0.078 0.000 2.598 82 Y HA 0.712 5.262 4.550 0.001 0.000 0.340 82 Y C 1.049 176.998 175.900 0.081 0.000 1.038 82 Y CA -0.502 57.644 58.100 0.077 0.000 1.100 82 Y CB 0.741 39.229 38.460 0.046 0.000 1.281 82 Y HN 2.581 nan 8.280 nan 0.000 0.488 83 G N 1.218 110.211 108.800 0.322 0.000 2.601 83 G HA2 -0.263 3.698 3.960 0.001 0.000 0.261 83 G HA3 -0.263 3.698 3.960 0.001 0.000 0.261 83 G C 0.122 175.094 174.900 0.119 0.000 1.289 83 G CA 0.560 45.722 45.100 0.103 0.000 0.920 83 G HN 1.312 nan 8.290 nan 0.000 0.571 84 F N -2.065 117.920 119.950 0.059 0.000 2.784 84 F HA -0.317 4.211 4.527 0.001 0.000 0.231 84 F C 2.249 178.057 175.800 0.012 0.000 1.467 84 F CA 2.455 60.467 58.000 0.019 0.000 1.913 84 F CB -1.210 37.770 39.000 -0.034 0.000 0.488 84 F HN 0.447 nan 8.300 nan 0.000 0.282 85 L N 0.386 121.729 121.223 0.199 0.000 2.700 85 L HA 0.142 4.482 4.340 0.001 0.000 0.234 85 L C 1.797 178.838 176.870 0.284 0.000 1.156 85 L CA 0.609 55.492 54.840 0.072 0.000 0.946 85 L CB -0.197 41.600 42.059 -0.437 0.000 1.216 85 L HN 0.509 nan 8.230 nan 0.000 0.493 86 S N -0.807 115.067 115.700 0.289 0.000 2.423 86 S HA -0.115 4.356 4.470 0.001 0.000 0.231 86 S C 1.257 176.057 174.600 0.335 0.000 1.014 86 S CA 0.797 59.205 58.200 0.347 0.000 0.965 86 S CB -0.072 63.279 63.200 0.253 0.000 0.785 86 S HN 0.520 nan 8.310 nan 0.000 0.495 87 E N 1.153 121.494 120.200 0.235 0.000 2.685 87 E HA 0.221 4.571 4.350 0.001 0.000 0.208 87 E C -0.604 176.082 176.600 0.143 0.000 0.996 87 E CA -0.305 56.202 56.400 0.177 0.000 1.054 87 E CB 0.225 30.000 29.700 0.125 0.000 1.075 87 E HN 0.353 nan 8.360 nan 0.000 0.460 88 N N 1.212 120.018 118.700 0.176 0.000 2.469 88 N HA 0.119 4.860 4.740 0.001 0.000 0.239 88 N C 0.613 176.181 175.510 0.097 0.000 1.053 88 N CA 0.051 53.186 53.050 0.142 0.000 0.937 88 N CB 1.260 39.845 38.487 0.163 0.000 1.163 88 N HN 0.102 nan 8.380 nan 0.000 0.509 89 A N 4.484 127.327 122.820 0.039 0.000 1.933 89 A HA -0.182 4.138 4.320 0.001 0.000 0.218 89 A C 1.827 179.374 177.584 -0.061 0.000 1.175 89 A CA 1.206 53.223 52.037 -0.033 0.000 0.628 89 A CB -0.227 18.765 19.000 -0.013 0.000 0.814 89 A HN 0.668 nan 8.150 nan 0.000 0.444 90 N N -0.946 117.756 118.700 0.004 0.000 2.166 90 N HA -0.132 4.608 4.740 0.001 0.000 0.186 90 N C 1.392 176.916 175.510 0.023 0.000 1.019 90 N CA 1.438 54.495 53.050 0.011 0.000 0.856 90 N CB -0.628 37.886 38.487 0.045 0.000 0.993 90 N HN 0.640 nan 8.380 nan 0.000 0.426 91 F N 1.406 121.295 119.950 -0.101 0.000 2.075 91 F HA -0.142 4.385 4.527 0.001 0.000 0.297 91 F C 2.203 177.833 175.800 -0.283 0.000 1.113 91 F CA 1.356 59.286 58.000 -0.116 0.000 1.218 91 F CB -0.169 38.807 39.000 -0.040 0.000 0.984 91 F HN 0.045 nan 8.300 nan 0.000 0.472 92 A N 0.084 122.496 122.820 -0.681 0.000 1.892 92 A HA -0.319 4.001 4.320 0.001 0.000 0.218 92 A C 2.166 179.336 177.584 -0.691 0.000 1.188 92 A CA 2.130 53.377 52.037 -1.317 0.000 0.631 92 A CB -1.193 17.042 19.000 -1.274 0.000 0.822 92 A HN 0.626 nan 8.150 nan 0.000 0.447 93 E N -1.155 118.816 120.200 -0.382 0.000 2.077 93 E HA -0.296 4.054 4.350 0.001 0.000 0.193 93 E C 2.221 178.717 176.600 -0.173 0.000 0.989 93 E CA 1.545 57.815 56.400 -0.216 0.000 0.800 93 E CB -0.130 29.494 29.700 -0.126 0.000 0.746 93 E HN 0.593 nan 8.360 nan 0.000 0.452 94 Q N 0.308 120.008 119.800 -0.167 0.000 2.124 94 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 94 Q C 2.061 177.997 176.000 -0.107 0.000 0.977 94 Q CA 1.430 57.176 55.803 -0.095 0.000 0.850 94 Q CB -0.245 28.479 28.738 -0.023 0.000 0.901 94 Q HN 0.212 nan 8.270 nan 0.000 0.429 95 V N 0.890 120.639 119.914 -0.275 0.000 2.287 95 V HA -0.282 3.838 4.120 0.001 0.000 0.248 95 V C 2.122 178.240 176.094 0.040 0.000 1.053 95 V CA 2.349 64.546 62.300 -0.172 0.000 1.027 95 V CB -0.545 31.060 31.823 -0.363 0.000 0.646 95 V HN 0.455 nan 8.190 nan 0.000 0.447 96 E N -0.409 119.760 120.200 -0.052 0.000 2.072 96 E HA -0.175 4.175 4.350 0.001 0.000 0.191 96 E C 2.484 179.076 176.600 -0.013 0.000 0.985 96 E CA 0.878 57.271 56.400 -0.012 0.000 0.801 96 E CB -0.165 29.504 29.700 -0.051 0.000 0.750 96 E HN 0.521 nan 8.360 nan 0.000 0.452 97 R N 0.398 120.883 120.500 -0.026 0.000 2.120 97 R HA -0.026 4.314 4.340 0.001 0.000 0.234 97 R C 2.191 178.490 176.300 -0.002 0.000 1.123 97 R CA 1.008 57.096 56.100 -0.019 0.000 0.975 97 R CB -0.066 30.222 30.300 -0.021 0.000 0.866 97 R HN -0.027 nan 8.270 nan 0.000 0.446 98 S N -0.758 114.970 115.700 0.046 0.000 2.607 98 S HA 0.073 4.543 4.470 0.001 0.000 0.224 98 S C 1.106 175.662 174.600 -0.074 0.000 0.969 98 S CA 0.773 59.019 58.200 0.077 0.000 0.927 98 S CB 0.735 64.089 63.200 0.258 0.000 0.772 98 S HN 0.685 nan 8.310 nan 0.000 0.533 99 G N 0.574 109.317 108.800 -0.094 0.000 2.144 99 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 99 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 99 G C -0.086 174.619 174.900 -0.326 0.000 0.988 99 G CA -0.512 44.452 45.100 -0.226 0.000 0.659 99 G HN 0.407 nan 8.290 nan 0.000 0.522 100 F N 0.151 120.085 119.950 -0.027 0.000 2.403 100 F HA 0.707 5.234 4.527 0.001 0.000 0.326 100 F C 1.176 176.967 175.800 -0.014 0.000 1.081 100 F CA -1.171 56.819 58.000 -0.018 0.000 1.041 100 F CB 0.935 39.926 39.000 -0.015 0.000 1.234 100 F HN -0.061 nan 8.300 nan 0.000 0.503 101 I N 2.266 122.955 120.570 0.198 0.000 2.441 101 I HA 0.058 4.228 4.170 0.001 0.000 0.287 101 I C -0.546 175.646 176.117 0.125 0.000 1.049 101 I CA -0.114 61.252 61.300 0.111 0.000 1.381 101 I CB 0.504 38.533 38.000 0.049 0.000 1.409 101 I HN 0.417 nan 8.210 nan 0.000 0.523 102 F N 7.502 127.411 119.950 -0.068 0.000 2.405 102 F HA 0.446 4.974 4.527 0.001 0.000 0.355 102 F C 0.254 175.971 175.800 -0.139 0.000 1.121 102 F CA -0.599 57.325 58.000 -0.126 0.000 1.112 102 F CB 0.631 39.532 39.000 -0.164 0.000 1.126 102 F HN 0.270 nan 8.300 nan 0.000 0.481 103 I N 7.241 127.388 120.570 -0.704 0.000 2.270 103 I HA 0.393 4.563 4.170 0.001 0.000 0.300 103 I C 0.566 176.149 176.117 -0.890 0.000 1.186 103 I CA 0.334 61.231 61.300 -0.672 0.000 1.431 103 I CB -0.867 36.726 38.000 -0.678 0.000 1.485 103 I HN 0.790 nan 8.210 nan 0.000 0.650 104 G N 6.202 114.662 108.800 -0.565 0.000 2.321 104 G HA2 0.300 4.261 3.960 0.001 0.000 0.296 104 G HA3 0.300 4.261 3.960 0.001 0.000 0.296 104 G C -3.298 171.558 174.900 -0.073 0.000 1.287 104 G CA -0.703 44.197 45.100 -0.333 0.000 0.846 104 G HN 0.109 nan 8.290 nan 0.000 0.508 105 P HA 0.329 nan 4.420 nan 0.000 0.279 105 P C -0.563 176.745 177.300 0.013 0.000 1.282 105 P CA -0.465 62.536 63.100 -0.165 0.000 0.788 105 P CB 0.546 32.080 31.700 -0.277 0.000 1.139 106 K N -0.072 120.296 120.400 -0.053 0.000 2.382 106 K HA 0.188 4.508 4.320 0.001 0.000 0.275 106 K C 1.475 178.048 176.600 -0.046 0.000 1.009 106 K CA 0.078 56.342 56.287 -0.039 0.000 0.970 106 K CB 0.280 32.757 32.500 -0.039 0.000 0.934 106 K HN 0.452 nan 8.250 nan 0.000 0.479 107 A N 3.435 126.198 122.820 -0.097 0.000 1.948 107 A HA -0.192 4.128 4.320 0.001 0.000 0.220 107 A C 1.702 179.258 177.584 -0.046 0.000 1.177 107 A CA 1.468 53.438 52.037 -0.112 0.000 0.636 107 A CB -0.175 18.736 19.000 -0.149 0.000 0.815 107 A HN 0.747 nan 8.150 nan 0.000 0.449 108 E N -0.552 119.629 120.200 -0.031 0.000 2.204 108 E HA -0.103 4.248 4.350 0.001 0.000 0.194 108 E C 2.017 178.624 176.600 0.013 0.000 0.989 108 E CA 1.531 57.925 56.400 -0.010 0.000 0.824 108 E CB -0.513 29.181 29.700 -0.009 0.000 0.756 108 E HN 0.655 nan 8.360 nan 0.000 0.477 109 T N 1.405 115.974 114.554 0.024 0.000 2.857 109 T HA -0.019 4.331 4.350 0.001 0.000 0.266 109 T C 2.110 176.861 174.700 0.085 0.000 1.048 109 T CA 0.568 62.709 62.100 0.068 0.000 1.139 109 T CB -0.059 68.865 68.868 0.093 0.000 0.874 109 T HN 0.114 nan 8.240 nan 0.000 0.455 110 I N 0.791 121.400 120.570 0.065 0.000 2.252 110 I HA -0.150 4.020 4.170 0.001 0.000 0.245 110 I C 2.825 178.971 176.117 0.048 0.000 1.102 110 I CA 1.230 62.574 61.300 0.073 0.000 1.385 110 I CB -0.329 37.708 38.000 0.061 0.000 1.064 110 I HN 0.119 nan 8.210 nan 0.000 0.414 111 R N 0.380 120.897 120.500 0.028 0.000 2.073 111 R HA -0.198 4.142 4.340 0.001 0.000 0.234 111 R C 2.350 178.664 176.300 0.022 0.000 1.134 111 R CA 1.426 57.539 56.100 0.021 0.000 0.952 111 R CB -0.705 29.601 30.300 0.010 0.000 0.850 111 R HN 0.234 nan 8.270 nan 0.000 0.433 112 L N 0.616 121.854 121.223 0.026 0.000 2.013 112 L HA -0.163 4.177 4.340 0.001 0.000 0.212 112 L C 1.894 178.779 176.870 0.025 0.000 1.073 112 L CA 1.871 56.724 54.840 0.022 0.000 0.753 112 L CB -0.147 41.929 42.059 0.027 0.000 0.890 112 L HN 0.144 nan 8.230 nan 0.000 0.432 113 M N -1.230 118.394 119.600 0.040 0.000 2.495 113 M HA 0.230 4.710 4.480 0.001 0.000 0.237 113 M C 1.830 178.153 176.300 0.039 0.000 1.131 113 M CA 0.776 56.104 55.300 0.047 0.000 1.032 113 M CB -1.110 31.516 32.600 0.044 0.000 1.513 113 M HN 0.373 nan 8.290 nan 0.000 0.488 114 G N -0.099 108.718 108.800 0.028 0.000 2.939 114 G HA2 -0.025 3.936 3.960 0.001 0.000 0.210 114 G HA3 -0.025 3.936 3.960 0.001 0.000 0.210 114 G C -0.177 174.721 174.900 -0.003 0.000 1.160 114 G CA -0.049 45.059 45.100 0.014 0.000 0.770 114 G HN 0.421 nan 8.290 nan 0.000 0.543 115 D N -0.814 119.587 120.400 0.002 0.000 2.344 115 D HA 0.400 5.040 4.640 0.001 0.000 0.239 115 D C 1.228 177.520 176.300 -0.013 0.000 1.064 115 D CA -0.568 53.428 54.000 -0.007 0.000 0.829 115 D CB 1.579 42.378 40.800 -0.002 0.000 1.129 115 D HN -0.123 nan 8.370 nan 0.000 0.506 116 K N 1.868 122.255 120.400 -0.022 0.000 2.155 116 K HA -0.036 4.284 4.320 0.001 0.000 0.203 116 K C 1.675 178.152 176.600 -0.204 0.000 1.052 116 K CA 0.573 56.821 56.287 -0.064 0.000 0.948 116 K CB 0.176 32.681 32.500 0.007 0.000 0.728 116 K HN 0.318 nan 8.250 nan 0.000 0.448 117 V N 1.033 120.829 119.914 -0.198 0.000 2.358 117 V HA -0.259 3.861 4.120 0.001 0.000 0.246 117 V C 2.255 178.280 176.094 -0.115 0.000 1.047 117 V CA 2.209 64.384 62.300 -0.208 0.000 1.035 117 V CB -0.352 31.410 31.823 -0.102 0.000 0.658 117 V HN 0.460 nan 8.190 nan 0.000 0.452 118 S N 0.765 116.427 115.700 -0.064 0.000 2.387 118 S HA -0.069 4.401 4.470 0.001 0.000 0.226 118 S C 2.114 176.688 174.600 -0.043 0.000 1.026 118 S CA 1.133 59.308 58.200 -0.042 0.000 0.972 118 S CB -0.442 62.745 63.200 -0.021 0.000 0.814 118 S HN 0.536 nan 8.310 nan 0.000 0.477 119 A N 2.329 125.135 122.820 -0.024 0.000 1.865 119 A HA 0.038 4.359 4.320 0.001 0.000 0.217 119 A C 2.233 179.782 177.584 -0.059 0.000 1.191 119 A CA 1.621 53.662 52.037 0.006 0.000 0.623 119 A CB -0.978 18.096 19.000 0.122 0.000 0.826 119 A HN 0.558 nan 8.150 nan 0.000 0.444 120 I N -0.192 120.364 120.570 -0.025 0.000 2.163 120 I HA -0.306 3.865 4.170 0.001 0.000 0.243 120 I C 2.985 179.037 176.117 -0.108 0.000 1.085 120 I CA 1.113 62.379 61.300 -0.056 0.000 1.347 120 I CB -0.352 37.610 38.000 -0.064 0.000 1.044 120 I HN 0.369 nan 8.210 nan 0.000 0.408 121 A N 0.711 123.477 122.820 -0.091 0.000 1.908 121 A HA -0.224 4.096 4.320 0.001 0.000 0.218 121 A C 2.543 180.077 177.584 -0.084 0.000 1.181 121 A CA 2.083 54.076 52.037 -0.073 0.000 0.627 121 A CB -0.949 18.017 19.000 -0.056 0.000 0.818 121 A HN 0.448 nan 8.150 nan 0.000 0.445 122 A N -1.016 121.748 122.820 -0.094 0.000 1.902 122 A HA -0.120 4.201 4.320 0.001 0.000 0.217 122 A C 2.189 179.685 177.584 -0.145 0.000 1.181 122 A CA 2.025 54.005 52.037 -0.096 0.000 0.623 122 A CB -0.467 18.488 19.000 -0.074 0.000 0.818 122 A HN 0.436 nan 8.150 nan 0.000 0.443 123 M N -0.541 118.911 119.600 -0.247 0.000 2.132 123 M HA -0.087 4.393 4.480 0.001 0.000 0.263 123 M C 2.082 178.256 176.300 -0.210 0.000 1.065 123 M CA 1.793 56.888 55.300 -0.342 0.000 1.122 123 M CB -1.193 30.960 32.600 -0.746 0.000 1.365 123 M HN 0.506 nan 8.290 nan 0.000 0.411 124 K N 0.485 120.796 120.400 -0.148 0.000 2.032 124 K HA -0.201 4.119 4.320 0.001 0.000 0.209 124 K C 2.146 178.702 176.600 -0.073 0.000 1.048 124 K CA 1.528 57.767 56.287 -0.080 0.000 0.927 124 K CB -0.042 32.430 32.500 -0.046 0.000 0.712 124 K HN 0.156 nan 8.250 nan 0.000 0.441 125 K N -0.130 120.225 120.400 -0.075 0.000 2.103 125 K HA -0.134 4.187 4.320 0.001 0.000 0.207 125 K C 1.795 178.351 176.600 -0.073 0.000 1.048 125 K CA 1.365 57.615 56.287 -0.062 0.000 0.930 125 K CB -0.123 32.344 32.500 -0.055 0.000 0.716 125 K HN 0.224 nan 8.250 nan 0.000 0.444 126 A N -0.228 122.534 122.820 -0.097 0.000 2.119 126 A HA 0.110 4.430 4.320 0.001 0.000 0.217 126 A C 1.440 178.949 177.584 -0.125 0.000 1.153 126 A CA 1.264 53.236 52.037 -0.108 0.000 0.692 126 A CB -0.299 18.624 19.000 -0.129 0.000 0.799 126 A HN 0.581 nan 8.150 nan 0.000 0.458 127 G N -2.180 106.548 108.800 -0.120 0.000 2.163 127 G HA2 -0.152 3.808 3.960 0.001 0.000 0.213 127 G HA3 -0.152 3.808 3.960 0.001 0.000 0.213 127 G C 0.089 174.904 174.900 -0.143 0.000 0.991 127 G CA -0.008 45.020 45.100 -0.121 0.000 0.653 127 G HN 0.713 nan 8.290 nan 0.000 0.518 128 V N 3.388 123.210 119.914 -0.153 0.000 2.488 128 V HA 0.414 4.534 4.120 0.001 0.000 0.277 128 V C -1.181 174.912 176.094 -0.001 0.000 1.046 128 V CA -1.158 61.071 62.300 -0.118 0.000 0.986 128 V CB 1.312 33.013 31.823 -0.204 0.000 0.989 128 V HN 0.258 nan 8.190 nan 0.000 0.475 129 P HA 0.207 nan 4.420 nan 0.000 0.271 129 P C -0.681 176.778 177.300 0.265 0.000 1.220 129 P CA -0.092 63.088 63.100 0.133 0.000 0.768 129 P CB 0.665 32.420 31.700 0.092 0.000 0.848 130 C N 2.307 121.747 119.300 0.233 0.000 2.771 130 C HA 0.412 4.872 4.460 0.001 0.000 0.333 130 C C 0.373 175.593 174.990 0.383 0.000 1.267 130 C CA -0.675 58.538 59.018 0.325 0.000 1.721 130 C CB 1.946 29.817 27.740 0.218 0.000 2.222 130 C HN 0.362 nan 8.230 nan 0.000 0.485 131 V N 2.968 123.111 119.914 0.381 0.000 2.479 131 V HA 0.134 4.255 4.120 0.001 0.000 0.281 131 V C -2.073 174.144 176.094 0.204 0.000 1.031 131 V CA -0.677 61.807 62.300 0.307 0.000 1.038 131 V CB -0.120 31.792 31.823 0.148 0.000 0.981 131 V HN 0.753 nan 8.190 nan 0.000 0.478 132 P HA 0.144 nan 4.420 nan 0.000 0.253 132 P C 0.403 177.754 177.300 0.085 0.000 1.170 132 P CA 0.947 64.116 63.100 0.116 0.000 0.806 132 P CB 0.164 31.921 31.700 0.095 0.000 0.775 133 G N 1.209 110.063 108.800 0.089 0.000 2.870 133 G HA2 0.368 4.328 3.960 0.001 0.000 0.299 133 G HA3 0.368 4.328 3.960 0.001 0.000 0.299 133 G C 0.858 175.803 174.900 0.075 0.000 1.324 133 G CA -0.037 45.120 45.100 0.094 0.000 0.808 133 G HN 0.274 nan 8.290 nan 0.000 0.535 134 S N -0.687 115.069 115.700 0.093 0.000 2.428 134 S HA 0.019 4.489 4.470 0.001 0.000 0.230 134 S C 0.457 175.086 174.600 0.049 0.000 1.014 134 S CA 1.409 59.650 58.200 0.068 0.000 0.957 134 S CB -0.238 63.014 63.200 0.086 0.000 0.784 134 S HN 0.647 nan 8.310 nan 0.000 0.499 135 D N 1.782 122.207 120.400 0.040 0.000 2.746 135 D HA -0.016 4.624 4.640 0.001 0.000 0.241 135 D C 0.331 176.629 176.300 -0.003 0.000 1.140 135 D CA 1.326 55.327 54.000 0.002 0.000 0.707 135 D CB -1.696 39.109 40.800 0.008 0.000 1.034 135 D HN 0.938 nan 8.370 nan 0.000 0.423 136 G N -0.743 108.054 108.800 -0.004 0.000 2.352 136 G HA2 0.322 4.282 3.960 0.001 0.000 0.302 136 G HA3 0.322 4.282 3.960 0.001 0.000 0.302 136 G C -3.218 171.711 174.900 0.048 0.000 1.370 136 G CA -1.025 44.081 45.100 0.009 0.000 0.918 136 G HN 0.004 nan 8.290 nan 0.000 0.610 137 P HA 0.480 nan 4.420 nan 0.000 0.272 137 P C -0.088 177.255 177.300 0.071 0.000 1.223 137 P CA -0.392 62.754 63.100 0.076 0.000 0.784 137 P CB 0.640 32.373 31.700 0.054 0.000 0.923 138 L N 1.511 122.782 121.223 0.079 0.000 2.305 138 L HA 0.500 4.840 4.340 0.001 0.000 0.281 138 L C 1.303 178.199 176.870 0.042 0.000 1.085 138 L CA -0.107 54.767 54.840 0.056 0.000 0.813 138 L CB 0.688 42.777 42.059 0.051 0.000 1.157 138 L HN 0.483 nan 8.230 nan 0.000 0.436 139 G N 0.846 109.666 108.800 0.034 0.000 2.568 139 G HA2 0.177 4.137 3.960 0.001 0.000 0.293 139 G HA3 0.177 4.137 3.960 0.001 0.000 0.293 139 G C 0.053 174.968 174.900 0.024 0.000 1.347 139 G CA -0.367 44.749 45.100 0.028 0.000 1.039 139 G HN 0.634 nan 8.290 nan 0.000 0.523 140 D N -0.876 119.537 120.400 0.021 0.000 2.339 140 D HA 0.037 4.678 4.640 0.001 0.000 0.217 140 D C -0.015 176.296 176.300 0.018 0.000 1.050 140 D CA 0.170 54.181 54.000 0.019 0.000 0.856 140 D CB 0.423 41.233 40.800 0.017 0.000 0.922 140 D HN 0.318 nan 8.370 nan 0.000 0.518 141 D N 0.589 121.000 120.400 0.018 0.000 2.371 141 D HA 0.001 4.641 4.640 0.001 0.000 0.256 141 D C 1.459 177.770 176.300 0.019 0.000 1.193 141 D CA -0.034 53.977 54.000 0.017 0.000 0.881 141 D CB 0.725 41.535 40.800 0.017 0.000 1.143 141 D HN -0.263 nan 8.370 nan 0.000 0.473 142 M N 2.303 121.914 119.600 0.018 0.000 2.254 142 M HA -0.058 4.422 4.480 0.001 0.000 0.265 142 M C 0.898 177.211 176.300 0.022 0.000 1.066 142 M CA 0.928 56.240 55.300 0.020 0.000 1.123 142 M CB -0.443 32.169 32.600 0.019 0.000 1.388 142 M HN 0.420 nan 8.290 nan 0.000 0.425 143 D N 0.667 121.078 120.400 0.019 0.000 2.117 143 D HA -0.092 4.548 4.640 0.001 0.000 0.198 143 D C 2.035 178.347 176.300 0.020 0.000 0.982 143 D CA 1.149 55.161 54.000 0.020 0.000 0.828 143 D CB -0.065 40.745 40.800 0.017 0.000 0.967 143 D HN 0.310 nan 8.370 nan 0.000 0.464 144 K N 0.110 120.521 120.400 0.019 0.000 2.062 144 K HA -0.006 4.315 4.320 0.001 0.000 0.205 144 K C 1.650 178.261 176.600 0.018 0.000 1.051 144 K CA 0.636 56.934 56.287 0.018 0.000 0.941 144 K CB 0.071 32.582 32.500 0.018 0.000 0.719 144 K HN 0.039 nan 8.250 nan 0.000 0.440 145 N N 0.889 119.601 118.700 0.019 0.000 2.244 145 N HA -0.150 4.590 4.740 0.001 0.000 0.183 145 N C 1.682 177.199 175.510 0.013 0.000 1.016 145 N CA 1.011 54.071 53.050 0.017 0.000 0.866 145 N CB -0.087 38.412 38.487 0.019 0.000 0.980 145 N HN 0.162 nan 8.380 nan 0.000 0.430 146 R N 0.592 121.106 120.500 0.023 0.000 2.119 146 R HA 0.125 4.466 4.340 0.001 0.000 0.222 146 R C 1.970 178.285 176.300 0.025 0.000 1.088 146 R CA 0.916 57.036 56.100 0.033 0.000 0.984 146 R CB -0.055 30.271 30.300 0.043 0.000 0.884 146 R HN 0.151 nan 8.270 nan 0.000 0.447 147 A N 0.570 123.401 122.820 0.020 0.000 1.969 147 A HA -0.099 4.222 4.320 0.001 0.000 0.218 147 A C 1.986 179.574 177.584 0.008 0.000 1.169 147 A CA 1.073 53.120 52.037 0.017 0.000 0.635 147 A CB -0.334 18.677 19.000 0.017 0.000 0.810 147 A HN 0.298 nan 8.150 nan 0.000 0.445 148 I N -0.488 120.084 120.570 0.002 0.000 2.286 148 I HA -0.183 3.988 4.170 0.001 0.000 0.245 148 I C 2.893 178.988 176.117 -0.037 0.000 1.104 148 I CA 0.924 62.220 61.300 -0.006 0.000 1.397 148 I CB -0.252 37.749 38.000 0.003 0.000 1.072 148 I HN 0.315 nan 8.210 nan 0.000 0.417 149 A N 0.784 123.567 122.820 -0.061 0.000 1.930 149 A HA -0.183 4.137 4.320 0.001 0.000 0.217 149 A C 2.300 179.801 177.584 -0.140 0.000 1.175 149 A CA 1.492 53.433 52.037 -0.161 0.000 0.627 149 A CB -0.351 18.538 19.000 -0.185 0.000 0.815 149 A HN 0.304 nan 8.150 nan 0.000 0.443 150 K N -0.938 119.444 120.400 -0.031 0.000 2.103 150 K HA -0.047 4.274 4.320 0.001 0.000 0.204 150 K C 2.340 178.944 176.600 0.007 0.000 1.052 150 K CA 1.044 57.342 56.287 0.018 0.000 0.945 150 K CB -0.108 32.419 32.500 0.045 0.000 0.722 150 K HN 0.429 nan 8.250 nan 0.000 0.443 151 R N 1.171 121.670 120.500 -0.002 0.000 2.075 151 R HA -0.072 4.268 4.340 0.001 0.000 0.232 151 R C 2.115 178.414 176.300 -0.002 0.000 1.126 151 R CA 1.185 57.287 56.100 0.004 0.000 0.963 151 R CB -0.122 30.183 30.300 0.007 0.000 0.858 151 R HN 0.113 nan 8.270 nan 0.000 0.435 152 I N -0.160 120.395 120.570 -0.025 0.000 2.193 152 I HA -0.004 4.166 4.170 0.001 0.000 0.240 152 I C 1.045 177.140 176.117 -0.037 0.000 1.084 152 I CA 1.097 62.377 61.300 -0.032 0.000 1.365 152 I CB -0.286 37.677 38.000 -0.060 0.000 1.064 152 I HN 0.486 nan 8.210 nan 0.000 0.410 153 G N -0.614 108.143 108.800 -0.072 0.000 2.675 153 G HA2 -0.191 3.769 3.960 0.001 0.000 0.686 153 G HA3 -0.191 3.769 3.960 0.001 0.000 0.686 153 G C -0.987 173.864 174.900 -0.081 0.000 1.215 153 G CA -0.941 44.143 45.100 -0.026 0.000 0.777 153 G HN 0.037 nan 8.290 nan 0.000 0.638 154 Y N 1.664 121.976 120.300 0.020 0.000 2.301 154 Y HA 0.574 5.125 4.550 0.001 0.000 0.325 154 Y C -0.617 175.303 175.900 0.033 0.000 1.203 154 Y CA -0.709 57.403 58.100 0.020 0.000 1.255 154 Y CB 1.032 39.495 38.460 0.006 0.000 1.232 154 Y HN 0.628 nan 8.280 nan 0.000 0.501 155 P HA 0.436 nan 4.420 nan 0.000 0.278 155 P C -1.241 176.096 177.300 0.060 0.000 1.266 155 P CA -0.462 62.767 63.100 0.216 0.000 0.807 155 P CB 1.385 33.169 31.700 0.139 0.000 1.094 156 V N -2.206 117.695 119.914 -0.022 0.000 3.126 156 V HA 0.711 4.831 4.120 0.001 0.000 0.314 156 V C -0.467 175.624 176.094 -0.005 0.000 1.138 156 V CA -1.064 61.205 62.300 -0.052 0.000 1.034 156 V CB 2.000 33.702 31.823 -0.202 0.000 1.075 156 V HN 0.585 nan 8.190 nan 0.000 0.442 157 I N 1.508 122.089 120.570 0.019 0.000 2.582 157 I HA 0.569 4.739 4.170 0.001 0.000 0.292 157 I C -1.480 174.591 176.117 -0.077 0.000 1.066 157 I CA -0.917 60.387 61.300 0.007 0.000 1.053 157 I CB 1.927 40.013 38.000 0.143 0.000 1.241 157 I HN 0.570 nan 8.210 nan 0.000 0.421 158 I N 7.102 127.608 120.570 -0.108 0.000 2.330 158 I HA 0.411 4.581 4.170 0.001 0.000 0.289 158 I C -0.264 175.702 176.117 -0.251 0.000 1.001 158 I CA -0.506 60.687 61.300 -0.178 0.000 1.193 158 I CB 0.837 38.774 38.000 -0.104 0.000 1.345 158 I HN 0.510 nan 8.210 nan 0.000 0.461 159 K N 3.878 123.968 120.400 -0.517 0.000 2.259 159 K HA 0.776 5.097 4.320 0.001 0.000 0.249 159 K C -0.318 176.014 176.600 -0.448 0.000 0.942 159 K CA -0.754 55.223 56.287 -0.516 0.000 0.816 159 K CB 2.704 34.820 32.500 -0.641 0.000 1.155 159 K HN 0.677 nan 8.250 nan 0.000 0.428 160 A N 1.015 123.732 122.820 -0.172 0.000 2.363 160 A HA 0.116 4.436 4.320 0.001 0.000 0.270 160 A C 1.071 178.687 177.584 0.053 0.000 1.121 160 A CA -0.141 51.870 52.037 -0.044 0.000 0.800 160 A CB 1.005 19.996 19.000 -0.016 0.000 1.052 160 A HN 0.764 nan 8.150 nan 0.000 0.493 161 S N 2.016 117.803 115.700 0.144 0.000 2.395 161 S HA 0.000 4.470 4.470 0.001 0.000 0.225 161 S C 1.556 176.162 174.600 0.010 0.000 1.027 161 S CA 1.568 59.868 58.200 0.167 0.000 0.965 161 S CB -0.202 63.089 63.200 0.153 0.000 0.812 161 S HN 1.079 nan 8.310 nan 0.000 0.482 162 G N -0.179 108.592 108.800 -0.048 0.000 3.371 162 G HA2 0.541 4.501 3.960 0.001 0.000 0.248 162 G HA3 0.541 4.501 3.960 0.001 0.000 0.248 162 G C 0.389 175.039 174.900 -0.418 0.000 1.161 162 G CA 0.227 45.260 45.100 -0.111 0.000 0.796 162 G HN 0.610 nan 8.290 nan 0.000 0.539 163 G N -1.125 107.268 108.800 -0.679 0.000 3.259 163 G HA2 0.743 4.703 3.960 0.001 0.000 0.178 163 G HA3 0.743 4.703 3.960 0.001 0.000 0.178 163 G C -0.248 174.245 174.900 -0.679 0.000 1.129 163 G CA -0.315 43.871 45.100 -1.523 0.000 0.816 163 G HN 1.116 nan 8.290 nan 0.000 0.634 164 G N -2.908 105.592 108.800 -0.501 0.000 2.301 164 G HA2 0.628 4.589 3.960 0.001 0.000 0.290 164 G HA3 0.628 4.589 3.960 0.001 0.000 0.290 164 G C 0.230 175.079 174.900 -0.085 0.000 1.669 164 G CA 0.852 45.831 45.100 -0.201 0.000 0.945 164 G HN 2.356 nan 8.290 nan 0.000 0.710 165 G N 0.086 108.829 108.800 -0.094 0.000 2.938 165 G HA2 0.334 4.294 3.960 0.001 0.000 0.234 165 G HA3 0.334 4.294 3.960 0.001 0.000 0.234 165 G C 1.273 176.049 174.900 -0.206 0.000 1.707 165 G CA 1.426 46.472 45.100 -0.090 0.000 1.299 165 G HN 2.293 nan 8.290 nan 0.000 0.515 166 G N 0.172 108.957 108.800 -0.025 0.000 2.759 166 G HA2 0.380 4.341 3.960 0.001 0.000 0.197 166 G HA3 0.380 4.341 3.960 0.001 0.000 0.197 166 G C 0.669 175.620 174.900 0.085 0.000 1.067 166 G CA 0.492 45.611 45.100 0.032 0.000 0.742 166 G HN 0.621 nan 8.290 nan 0.000 0.651 167 R N 0.741 121.333 120.500 0.153 0.000 2.449 167 R HA 0.423 4.764 4.340 0.001 0.000 0.296 167 R C 0.819 177.259 176.300 0.234 0.000 1.047 167 R CA 0.751 56.960 56.100 0.181 0.000 1.018 167 R CB 0.423 30.829 30.300 0.175 0.000 0.962 167 R HN 0.399 nan 8.270 nan 0.000 0.428 168 G N 3.019 111.902 108.800 0.139 0.000 2.368 168 G HA2 -0.275 3.686 3.960 0.001 0.000 0.290 168 G HA3 -0.275 3.686 3.960 0.001 0.000 0.290 168 G C -0.332 174.589 174.900 0.036 0.000 1.098 168 G CA 0.015 45.180 45.100 0.109 0.000 1.073 168 G HN 0.578 nan 8.290 nan 0.000 0.511 169 M N -0.002 119.607 119.600 0.015 0.000 2.284 169 M HA 0.644 5.124 4.480 0.001 0.000 0.281 169 M C -0.682 175.614 176.300 -0.007 0.000 1.083 169 M CA -0.699 54.588 55.300 -0.020 0.000 0.965 169 M CB 1.365 33.945 32.600 -0.032 0.000 1.717 169 M HN 0.304 nan 8.290 nan 0.000 0.479 170 R N 2.689 123.172 120.500 -0.028 0.000 2.651 170 R HA 0.738 5.078 4.340 0.001 0.000 0.278 170 R C -1.633 174.631 176.300 -0.058 0.000 1.010 170 R CA -0.892 55.189 56.100 -0.032 0.000 0.896 170 R CB 2.761 33.045 30.300 -0.027 0.000 1.211 170 R HN 0.486 nan 8.270 nan 0.000 0.456 171 V N 3.080 122.934 119.914 -0.101 0.000 2.472 171 V HA 0.441 4.561 4.120 0.001 0.000 0.290 171 V C -0.149 175.872 176.094 -0.122 0.000 1.037 171 V CA -0.734 61.450 62.300 -0.193 0.000 0.908 171 V CB 1.727 33.276 31.823 -0.457 0.000 0.985 171 V HN 0.419 nan 8.190 nan 0.000 0.454 172 V N 5.477 125.355 119.914 -0.060 0.000 2.495 172 V HA 0.520 4.640 4.120 0.001 0.000 0.298 172 V C 0.457 176.652 176.094 0.168 0.000 1.031 172 V CA -0.641 61.690 62.300 0.053 0.000 0.871 172 V CB 1.668 33.562 31.823 0.119 0.000 0.988 172 V HN 0.867 nan 8.190 nan 0.000 0.432 173 R N 2.213 122.770 120.500 0.095 0.000 2.535 173 R HA 0.515 4.855 4.340 0.001 0.000 0.323 173 R C 0.557 176.674 176.300 -0.304 0.000 0.979 173 R CA 0.195 56.313 56.100 0.030 0.000 1.120 173 R CB 1.476 31.751 30.300 -0.042 0.000 1.306 173 R HN 0.865 nan 8.270 nan 0.000 0.540 174 G N -0.420 108.184 108.800 -0.327 0.000 2.682 174 G HA2 0.145 4.105 3.960 0.001 0.000 0.303 174 G HA3 0.145 4.105 3.960 0.001 0.000 0.303 174 G C -1.032 173.726 174.900 -0.237 0.000 1.341 174 G CA -0.472 44.340 45.100 -0.480 0.000 0.784 174 G HN -0.108 nan 8.290 nan 0.000 0.497 175 D N -0.467 119.836 120.400 -0.163 0.000 2.355 175 D HA 0.240 4.880 4.640 0.001 0.000 0.206 175 D C 2.374 178.668 176.300 -0.009 0.000 1.010 175 D CA 0.981 54.971 54.000 -0.016 0.000 0.875 175 D CB 0.479 41.273 40.800 -0.011 0.000 0.966 175 D HN 0.430 nan 8.370 nan 0.000 0.512 176 A N 0.660 123.458 122.820 -0.037 0.000 1.929 176 A HA -0.106 4.214 4.320 0.001 0.000 0.216 176 A C 1.616 179.192 177.584 -0.013 0.000 1.176 176 A CA 1.203 53.226 52.037 -0.024 0.000 0.628 176 A CB -0.182 18.797 19.000 -0.035 0.000 0.816 176 A HN 0.036 nan 8.150 nan 0.000 0.444 177 E N -0.884 119.307 120.200 -0.014 0.000 2.463 177 E HA 0.170 4.521 4.350 0.001 0.000 0.193 177 E C 1.345 177.955 176.600 0.017 0.000 1.041 177 E CA -0.198 56.199 56.400 -0.004 0.000 0.879 177 E CB 0.164 29.855 29.700 -0.015 0.000 0.997 177 E HN 0.463 nan 8.360 nan 0.000 0.478 178 L N 0.383 121.627 121.223 0.036 0.000 2.109 178 L HA 0.024 4.364 4.340 0.001 0.000 0.207 178 L C 1.966 178.857 176.870 0.036 0.000 1.086 178 L CA 1.652 56.528 54.840 0.061 0.000 0.760 178 L CB -0.443 41.677 42.059 0.101 0.000 0.910 178 L HN 0.152 nan 8.230 nan 0.000 0.437 179 A N -1.257 121.579 122.820 0.026 0.000 1.897 179 A HA -0.191 4.130 4.320 0.001 0.000 0.215 179 A C 2.174 179.766 177.584 0.013 0.000 1.181 179 A CA 1.479 53.527 52.037 0.019 0.000 0.620 179 A CB -0.471 18.538 19.000 0.015 0.000 0.821 179 A HN 0.605 nan 8.150 nan 0.000 0.443 180 Q N -0.283 119.522 119.800 0.009 0.000 2.297 180 Q HA -0.034 4.307 4.340 0.001 0.000 0.204 180 Q C 2.183 178.185 176.000 0.004 0.000 0.962 180 Q CA 1.238 57.044 55.803 0.005 0.000 0.879 180 Q CB -0.021 28.717 28.738 0.001 0.000 0.947 180 Q HN 0.629 nan 8.270 nan 0.000 0.462 181 S N 0.602 116.305 115.700 0.005 0.000 2.387 181 S HA -0.028 4.442 4.470 0.001 0.000 0.226 181 S C 1.859 176.458 174.600 -0.001 0.000 1.026 181 S CA 0.766 58.966 58.200 0.000 0.000 0.972 181 S CB 0.007 63.207 63.200 0.001 0.000 0.814 181 S HN 0.313 nan 8.310 nan 0.000 0.477 182 I N 2.002 122.574 120.570 0.003 0.000 2.500 182 I HA -0.094 4.076 4.170 0.001 0.000 0.252 182 I C 2.488 178.609 176.117 0.007 0.000 1.142 182 I CA 0.975 62.277 61.300 0.002 0.000 1.451 182 I CB -0.453 37.552 38.000 0.007 0.000 1.093 182 I HN 0.303 nan 8.210 nan 0.000 0.430 183 S N 0.978 116.683 115.700 0.008 0.000 2.406 183 S HA -0.068 4.402 4.470 0.001 0.000 0.228 183 S C 2.000 176.606 174.600 0.010 0.000 1.020 183 S CA 0.840 59.046 58.200 0.010 0.000 0.965 183 S CB -0.337 62.868 63.200 0.009 0.000 0.798 183 S HN 0.372 nan 8.310 nan 0.000 0.488 184 M N 1.181 120.785 119.600 0.007 0.000 2.287 184 M HA 0.010 4.490 4.480 0.001 0.000 0.266 184 M C 2.163 178.470 176.300 0.012 0.000 1.079 184 M CA 1.294 56.599 55.300 0.007 0.000 1.146 184 M CB -0.719 31.883 32.600 0.004 0.000 1.374 184 M HN 0.360 nan 8.290 nan 0.000 0.435 185 T N -0.023 114.536 114.554 0.009 0.000 2.867 185 T HA -0.118 4.232 4.350 0.001 0.000 0.268 185 T C 1.772 176.489 174.700 0.027 0.000 1.057 185 T CA 1.083 63.190 62.100 0.012 0.000 1.136 185 T CB -0.287 68.575 68.868 -0.010 0.000 0.874 185 T HN 0.370 nan 8.240 nan 0.000 0.466 186 R N 0.927 121.441 120.500 0.024 0.000 2.092 186 R HA 0.057 4.397 4.340 0.001 0.000 0.231 186 R C 2.495 178.819 176.300 0.038 0.000 1.119 186 R CA 1.196 57.316 56.100 0.034 0.000 0.970 186 R CB -0.319 29.998 30.300 0.028 0.000 0.864 186 R HN 0.372 nan 8.270 nan 0.000 0.440 187 A N 0.770 123.607 122.820 0.028 0.000 1.874 187 A HA -0.090 4.231 4.320 0.001 0.000 0.214 187 A C 1.848 179.446 177.584 0.022 0.000 1.189 187 A CA 1.178 53.229 52.037 0.022 0.000 0.615 187 A CB -0.305 18.703 19.000 0.013 0.000 0.830 187 A HN 0.423 nan 8.150 nan 0.000 0.443 188 E N -0.208 120.007 120.200 0.025 0.000 2.150 188 E HA -0.079 4.272 4.350 0.001 0.000 0.193 188 E C 2.209 178.835 176.600 0.043 0.000 0.985 188 E CA 0.785 57.196 56.400 0.018 0.000 0.814 188 E CB -0.205 29.509 29.700 0.023 0.000 0.752 188 E HN 0.606 nan 8.360 nan 0.000 0.466 189 A N 1.518 124.403 122.820 0.108 0.000 1.968 189 A HA -0.167 4.154 4.320 0.001 0.000 0.217 189 A C 2.037 179.727 177.584 0.177 0.000 1.169 189 A CA 1.176 53.352 52.037 0.232 0.000 0.638 189 A CB -0.200 18.919 19.000 0.199 0.000 0.812 189 A HN 0.012 nan 8.150 nan 0.000 0.446 190 K N -0.425 120.030 120.400 0.091 0.000 2.167 190 K HA 0.060 4.380 4.320 0.001 0.000 0.203 190 K C 2.068 178.680 176.600 0.020 0.000 1.052 190 K CA 0.885 57.209 56.287 0.063 0.000 0.956 190 K CB -0.206 32.321 32.500 0.045 0.000 0.735 190 K HN 0.370 nan 8.250 nan 0.000 0.451 191 A N 0.713 123.527 122.820 -0.010 0.000 1.929 191 A HA -0.011 4.309 4.320 0.001 0.000 0.216 191 A C 2.116 179.634 177.584 -0.110 0.000 1.176 191 A CA 1.680 53.689 52.037 -0.047 0.000 0.628 191 A CB -0.349 18.624 19.000 -0.046 0.000 0.816 191 A HN 0.420 nan 8.150 nan 0.000 0.444 192 A N -1.460 121.234 122.820 -0.209 0.000 1.909 192 A HA 0.398 4.718 4.320 0.001 0.000 0.210 192 A C 1.530 178.835 177.584 -0.466 0.000 1.273 192 A CA 0.838 52.596 52.037 -0.466 0.000 0.654 192 A CB -0.322 18.164 19.000 -0.857 0.000 0.945 192 A HN 0.432 nan 8.150 nan 0.000 0.471 193 F N 0.164 120.124 119.950 0.016 0.000 2.695 193 F HA 0.228 4.756 4.527 0.001 0.000 0.303 193 F C 1.459 177.272 175.800 0.021 0.000 1.091 193 F CA 0.565 58.577 58.000 0.020 0.000 1.300 193 F CB 0.373 39.386 39.000 0.022 0.000 1.071 193 F HN 0.165 nan 8.300 nan 0.000 0.578 194 S N -0.384 115.393 115.700 0.129 0.000 2.723 194 S HA -0.301 4.169 4.470 0.001 0.000 0.261 194 S C 0.323 174.983 174.600 0.100 0.000 1.294 194 S CA 1.299 59.553 58.200 0.090 0.000 1.467 194 S CB -1.514 61.730 63.200 0.073 0.000 1.849 194 S HN 0.530 nan 8.310 nan 0.000 0.672 195 N N 2.260 121.044 118.700 0.140 0.000 2.422 195 N HA 0.324 5.064 4.740 0.001 0.000 0.266 195 N C 0.196 175.770 175.510 0.107 0.000 1.007 195 N CA -0.168 52.947 53.050 0.108 0.000 0.941 195 N CB 1.047 39.593 38.487 0.098 0.000 1.115 195 N HN 0.349 nan 8.380 nan 0.000 0.492 196 D N 3.028 123.474 120.400 0.078 0.000 2.340 196 D HA -0.047 4.594 4.640 0.001 0.000 0.220 196 D C 0.446 176.786 176.300 0.066 0.000 1.039 196 D CA -0.074 53.968 54.000 0.069 0.000 0.866 196 D CB -0.009 40.822 40.800 0.052 0.000 0.913 196 D HN 0.452 nan 8.370 nan 0.000 0.523 197 M N 1.889 121.532 119.600 0.071 0.000 2.228 197 M HA 0.169 4.650 4.480 0.001 0.000 0.351 197 M C -0.536 175.820 176.300 0.093 0.000 1.233 197 M CA -0.142 55.205 55.300 0.077 0.000 1.129 197 M CB 0.954 33.601 32.600 0.077 0.000 1.604 197 M HN -0.034 nan 8.290 nan 0.000 0.457 198 V N 3.154 123.126 119.914 0.096 0.000 3.130 198 V HA 0.822 4.942 4.120 0.001 0.000 0.310 198 V C -1.527 174.660 176.094 0.156 0.000 1.158 198 V CA -0.868 61.476 62.300 0.074 0.000 1.029 198 V CB 1.716 33.539 31.823 -0.000 0.000 1.057 198 V HN 0.926 nan 8.190 nan 0.000 0.436 199 Y N 0.356 120.662 120.300 0.010 0.000 2.597 199 Y HA 0.832 5.383 4.550 0.001 0.000 0.340 199 Y C -0.856 175.050 175.900 0.010 0.000 1.097 199 Y CA -1.574 56.533 58.100 0.011 0.000 1.037 199 Y CB 2.213 40.682 38.460 0.015 0.000 1.305 199 Y HN 0.894 nan 8.280 nan 0.000 0.463 200 M N 3.543 123.220 119.600 0.128 0.000 2.227 200 M HA 0.454 4.935 4.480 0.001 0.000 0.335 200 M C -1.418 174.957 176.300 0.125 0.000 1.053 200 M CA -0.202 55.119 55.300 0.035 0.000 0.973 200 M CB 1.514 34.119 32.600 0.008 0.000 1.623 200 M HN 0.987 nan 8.290 nan 0.000 0.434 201 E N 3.545 123.796 120.200 0.086 0.000 2.410 201 E HA 0.440 4.790 4.350 0.001 0.000 0.269 201 E C -1.512 175.112 176.600 0.040 0.000 0.937 201 E CA -1.236 55.227 56.400 0.104 0.000 0.793 201 E CB 1.793 31.609 29.700 0.193 0.000 1.314 201 E HN 0.555 nan 8.360 nan 0.000 0.447 202 K N 0.903 121.315 120.400 0.019 0.000 2.382 202 K HA 0.022 4.343 4.320 0.001 0.000 0.275 202 K C -1.259 175.348 176.600 0.013 0.000 1.009 202 K CA -0.287 55.995 56.287 -0.009 0.000 0.970 202 K CB 0.386 32.854 32.500 -0.052 0.000 0.934 202 K HN 0.567 nan 8.250 nan 0.000 0.479 203 Y N 5.289 125.546 120.300 -0.072 0.000 2.383 203 Y HA 0.228 4.779 4.550 0.001 0.000 0.344 203 Y C -0.790 175.072 175.900 -0.064 0.000 0.986 203 Y CA -0.528 57.542 58.100 -0.049 0.000 1.175 203 Y CB 0.477 38.929 38.460 -0.013 0.000 1.152 203 Y HN 0.409 nan 8.280 nan 0.000 0.511 204 L N 6.850 127.748 121.223 -0.542 0.000 2.265 204 L HA 0.233 4.573 4.340 0.001 0.000 0.288 204 L C 1.172 177.701 176.870 -0.569 0.000 1.058 204 L CA -0.414 54.154 54.840 -0.453 0.000 0.809 204 L CB 1.084 42.898 42.059 -0.409 0.000 1.179 204 L HN 0.677 nan 8.230 nan 0.000 0.429 205 E N 1.955 122.014 120.200 -0.235 0.000 2.047 205 E HA -0.052 4.299 4.350 0.001 0.000 0.191 205 E C 0.121 176.779 176.600 0.096 0.000 0.987 205 E CA 1.248 57.633 56.400 -0.025 0.000 0.799 205 E CB 0.199 29.954 29.700 0.091 0.000 0.752 205 E HN 0.580 nan 8.360 nan 0.000 0.449 206 N N 0.855 119.581 118.700 0.043 0.000 2.733 206 N HA 0.207 4.948 4.740 0.001 0.000 0.271 206 N C -2.636 172.876 175.510 0.004 0.000 1.720 206 N CA -0.762 52.350 53.050 0.103 0.000 0.803 206 N CB 2.118 40.676 38.487 0.118 0.000 1.208 206 N HN 0.082 nan 8.380 nan 0.000 0.498 207 P HA 0.394 nan 4.420 nan 0.000 0.281 207 P C -0.312 177.000 177.300 0.020 0.000 1.264 207 P CA -0.436 62.645 63.100 -0.033 0.000 0.824 207 P CB 1.828 33.493 31.700 -0.057 0.000 1.092 208 R N -0.566 120.004 120.500 0.117 0.000 2.598 208 R HA 0.391 4.731 4.340 0.001 0.000 0.279 208 R C 0.101 176.527 176.300 0.210 0.000 0.984 208 R CA -0.656 55.546 56.100 0.170 0.000 0.999 208 R CB 0.474 30.911 30.300 0.229 0.000 1.114 208 R HN 0.607 nan 8.270 nan 0.000 0.493 209 H N 1.204 120.344 119.070 0.117 0.000 2.761 209 H HA 0.319 4.876 4.556 0.001 0.000 0.284 209 H C -1.134 174.291 175.328 0.162 0.000 1.105 209 H CA -0.409 55.719 56.048 0.134 0.000 1.352 209 H CB 0.517 30.329 29.762 0.083 0.000 1.423 209 H HN 0.113 nan 8.280 nan 0.000 0.464 210 V N 6.499 126.504 119.914 0.151 0.000 2.487 210 V HA 0.255 4.375 4.120 0.001 0.000 0.298 210 V C -0.472 175.778 176.094 0.260 0.000 1.028 210 V CA -0.769 61.668 62.300 0.228 0.000 0.860 210 V CB 1.517 33.454 31.823 0.190 0.000 0.991 210 V HN 0.916 nan 8.190 nan 0.000 0.427 211 E N 5.203 125.563 120.200 0.267 0.000 2.288 211 E HA 0.666 5.016 4.350 0.001 0.000 0.268 211 E C -1.677 175.077 176.600 0.257 0.000 0.885 211 E CA -0.974 55.597 56.400 0.286 0.000 0.767 211 E CB 2.666 32.522 29.700 0.260 0.000 1.220 211 E HN 0.368 nan 8.360 nan 0.000 0.427 212 I N 2.262 123.019 120.570 0.313 0.000 2.362 212 I HA 0.187 4.357 4.170 0.001 0.000 0.289 212 I C -0.117 176.155 176.117 0.258 0.000 0.994 212 I CA -0.737 60.713 61.300 0.250 0.000 1.158 212 I CB 1.090 39.230 38.000 0.233 0.000 1.315 212 I HN 0.709 nan 8.210 nan 0.000 0.451 213 Q N 6.055 125.974 119.800 0.198 0.000 2.288 213 Q HA 0.524 4.865 4.340 0.001 0.000 0.254 213 Q C -0.841 175.279 176.000 0.200 0.000 0.932 213 Q CA -0.212 55.694 55.803 0.172 0.000 0.902 213 Q CB 1.327 30.147 28.738 0.137 0.000 1.203 213 Q HN 0.551 nan 8.270 nan 0.000 0.415 214 V N 1.616 121.640 119.914 0.184 0.000 3.074 214 V HA 0.764 4.884 4.120 0.001 0.000 0.314 214 V C -1.077 175.113 176.094 0.160 0.000 1.117 214 V CA -1.059 61.359 62.300 0.196 0.000 1.014 214 V CB 2.039 34.023 31.823 0.268 0.000 1.057 214 V HN 0.755 nan 8.190 nan 0.000 0.438 215 L N 2.038 123.352 121.223 0.151 0.000 2.436 215 L HA 0.928 5.268 4.340 0.001 0.000 0.268 215 L C -0.306 176.650 176.870 0.144 0.000 0.974 215 L CA -0.596 54.325 54.840 0.135 0.000 0.826 215 L CB 2.058 44.161 42.059 0.073 0.000 1.291 215 L HN 1.118 nan 8.230 nan 0.000 0.406 216 A N 0.995 123.914 122.820 0.165 0.000 2.455 216 A HA 0.571 4.891 4.320 0.001 0.000 0.300 216 A C -0.391 177.227 177.584 0.056 0.000 1.040 216 A CA -0.584 51.535 52.037 0.137 0.000 0.697 216 A CB 1.315 20.461 19.000 0.243 0.000 1.265 216 A HN 0.798 nan 8.150 nan 0.000 0.407 217 D N 0.849 121.267 120.400 0.030 0.000 2.349 217 D HA 0.260 4.900 4.640 0.001 0.000 0.215 217 D C 1.171 177.460 176.300 -0.018 0.000 1.016 217 D CA 0.903 54.902 54.000 -0.003 0.000 0.870 217 D CB -0.005 40.794 40.800 -0.002 0.000 0.917 217 D HN 1.655 nan 8.370 nan 0.000 0.524 218 G N 0.364 109.159 108.800 -0.008 0.000 2.155 218 G HA2 -0.360 3.600 3.960 0.001 0.000 0.257 218 G HA3 -0.360 3.600 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 0.465 45.555 45.100 -0.017 0.000 0.676 218 G HN 0.484 nan 8.290 nan 0.000 0.528 219 Q N -1.241 118.559 119.800 0.001 0.000 2.139 219 Q HA 0.457 4.797 4.340 0.001 0.000 0.219 219 Q C 1.670 177.674 176.000 0.007 0.000 0.805 219 Q CA 0.452 56.256 55.803 0.001 0.000 1.024 219 Q CB 1.102 29.838 28.738 -0.003 0.000 1.163 219 Q HN 1.365 nan 8.270 nan 0.000 0.485 220 G N 0.998 109.807 108.800 0.016 0.000 2.201 220 G HA2 -0.180 3.781 3.960 0.001 0.000 0.212 220 G HA3 -0.180 3.781 3.960 0.001 0.000 0.212 220 G C -0.146 174.767 174.900 0.022 0.000 0.994 220 G CA -0.556 44.555 45.100 0.018 0.000 0.644 220 G HN 0.253 nan 8.290 nan 0.000 0.508 221 N N 1.038 119.752 118.700 0.024 0.000 2.430 221 N HA 0.704 5.445 4.740 0.001 0.000 0.292 221 N C -0.212 175.324 175.510 0.045 0.000 1.051 221 N CA 0.605 53.669 53.050 0.025 0.000 0.917 221 N CB 1.944 40.438 38.487 0.013 0.000 1.164 221 N HN 1.010 nan 8.380 nan 0.000 0.484 222 A N 1.735 124.584 122.820 0.048 0.000 2.488 222 A HA 0.628 4.948 4.320 0.001 0.000 0.295 222 A C -0.660 176.963 177.584 0.065 0.000 1.045 222 A CA -0.776 51.308 52.037 0.078 0.000 0.703 222 A CB 0.856 19.919 19.000 0.106 0.000 1.271 222 A HN 0.682 nan 8.150 nan 0.000 0.400 223 I N -0.502 120.106 120.570 0.063 0.000 2.785 223 I HA 0.881 5.051 4.170 0.001 0.000 0.302 223 I C -0.757 175.410 176.117 0.082 0.000 1.069 223 I CA -1.221 60.087 61.300 0.013 0.000 1.045 223 I CB 2.024 39.978 38.000 -0.077 0.000 1.236 223 I HN 0.732 nan 8.210 nan 0.000 0.429 224 Y N 2.957 123.257 120.300 0.000 0.000 2.387 224 Y HA 0.793 5.344 4.550 0.001 0.000 0.336 224 Y C -1.155 174.746 175.900 0.002 0.000 1.067 224 Y CA -1.555 56.550 58.100 0.009 0.000 1.114 224 Y CB 1.323 39.769 38.460 -0.023 0.000 1.208 224 Y HN 0.466 nan 8.280 nan 0.000 0.458 225 L N 4.976 126.261 121.223 0.103 0.000 2.825 225 L HA 0.689 5.030 4.340 0.001 0.000 0.236 225 L C 0.567 177.501 176.870 0.107 0.000 1.301 225 L CA 0.265 55.123 54.840 0.030 0.000 0.977 225 L CB -0.179 41.898 42.059 0.030 0.000 1.300 225 L HN 1.151 nan 8.230 nan 0.000 0.486 226 A N 0.507 123.443 122.820 0.193 0.000 6.082 226 A HA -0.090 4.231 4.320 0.001 0.000 0.269 226 A C 0.330 177.991 177.584 0.127 0.000 2.078 226 A CA 1.139 53.277 52.037 0.168 0.000 0.711 226 A CB -0.643 18.411 19.000 0.091 0.000 1.114 226 A HN 0.624 nan 8.150 nan 0.000 0.371 227 E N 0.440 120.688 120.200 0.079 0.000 2.378 227 E HA 0.815 5.165 4.350 0.001 0.000 0.265 227 E C -0.610 176.030 176.600 0.067 0.000 0.932 227 E CA -0.883 55.563 56.400 0.077 0.000 0.795 227 E CB 1.312 31.041 29.700 0.049 0.000 1.296 227 E HN 0.794 nan 8.360 nan 0.000 0.438 228 R N 0.338 120.897 120.500 0.098 0.000 2.686 228 R HA 0.356 4.696 4.340 0.001 0.000 0.283 228 R C -1.020 175.361 176.300 0.136 0.000 0.978 228 R CA -0.846 55.309 56.100 0.092 0.000 0.897 228 R CB 1.670 32.029 30.300 0.099 0.000 1.192 228 R HN 0.536 nan 8.270 nan 0.000 0.457 229 D N 1.750 122.220 120.400 0.116 0.000 2.274 229 D HA 0.206 4.846 4.640 0.001 0.000 0.239 229 D C -0.494 175.896 176.300 0.150 0.000 1.104 229 D CA -0.323 53.769 54.000 0.153 0.000 0.840 229 D CB 1.242 42.113 40.800 0.120 0.000 1.100 229 D HN 0.578 nan 8.370 nan 0.000 0.477 230 C N 2.972 122.372 119.300 0.167 0.000 2.751 230 C HA 0.219 4.679 4.460 0.001 0.000 0.248 230 C C 1.783 176.769 174.990 -0.007 0.000 1.710 230 C CA -0.551 58.476 59.018 0.015 0.000 1.676 230 C CB -1.114 26.526 27.740 -0.168 0.000 3.106 230 C HN 0.516 nan 8.230 nan 0.000 0.502 231 S N 0.908 116.671 115.700 0.106 0.000 2.453 231 S HA -0.026 4.445 4.470 0.001 0.000 0.231 231 S C 0.874 175.520 174.600 0.078 0.000 1.005 231 S CA 0.723 58.989 58.200 0.111 0.000 0.949 231 S CB -0.171 63.112 63.200 0.138 0.000 0.774 231 S HN 0.645 nan 8.310 nan 0.000 0.510 232 M N 3.244 122.891 119.600 0.078 0.000 2.429 232 M HA 0.150 4.630 4.480 0.001 0.000 0.334 232 M C -0.322 175.980 176.300 0.003 0.000 1.560 232 M CA 0.032 55.371 55.300 0.065 0.000 1.291 232 M CB -0.443 32.185 32.600 0.047 0.000 1.754 232 M HN 0.255 nan 8.290 nan 0.000 0.456 233 Q N 3.099 122.896 119.800 -0.005 0.000 2.456 233 Q HA 0.741 5.081 4.340 0.001 0.000 0.283 233 Q C -1.112 174.834 176.000 -0.089 0.000 1.084 233 Q CA -1.124 54.648 55.803 -0.052 0.000 0.801 233 Q CB 1.970 30.683 28.738 -0.043 0.000 1.434 233 Q HN 0.614 nan 8.270 nan 0.000 0.419 234 R N 0.936 121.351 120.500 -0.142 0.000 2.538 234 R HA 0.432 4.772 4.340 0.001 0.000 0.292 234 R C -0.828 175.341 176.300 -0.219 0.000 1.008 234 R CA -0.506 55.464 56.100 -0.217 0.000 0.896 234 R CB 0.970 31.062 30.300 -0.346 0.000 1.187 234 R HN 0.868 nan 8.270 nan 0.000 0.440 235 R N 4.295 124.644 120.500 -0.251 0.000 3.322 235 R HA -0.203 4.137 4.340 0.001 0.000 0.253 235 R C -0.576 175.634 176.300 -0.151 0.000 0.987 235 R CA 1.070 57.021 56.100 -0.247 0.000 0.666 235 R CB -1.771 28.442 30.300 -0.145 0.000 1.072 235 R HN 0.942 nan 8.270 nan 0.000 0.447 236 H N -2.945 116.107 119.070 -0.031 0.000 3.179 236 H HA -0.167 4.389 4.556 0.001 0.000 0.250 236 H C -0.141 175.155 175.328 -0.054 0.000 1.142 236 H CA 1.672 57.706 56.048 -0.025 0.000 1.165 236 H CB -0.806 28.956 29.762 0.000 0.000 1.253 236 H HN 0.517 nan 8.280 nan 0.000 0.325 237 Q N 1.257 121.054 119.800 -0.005 0.000 2.307 237 Q HA 0.361 4.701 4.340 0.001 0.000 0.262 237 Q C 0.375 176.329 176.000 -0.076 0.000 0.961 237 Q CA -0.608 55.168 55.803 -0.045 0.000 0.882 237 Q CB 2.089 30.792 28.738 -0.057 0.000 1.264 237 Q HN 0.250 nan 8.270 nan 0.000 0.446 238 K N 1.060 121.403 120.400 -0.095 0.000 2.401 238 K HA 0.125 4.445 4.320 0.001 0.000 0.278 238 K C 0.566 177.122 176.600 -0.074 0.000 1.018 238 K CA -0.127 56.098 56.287 -0.104 0.000 0.981 238 K CB 0.953 33.369 32.500 -0.141 0.000 0.933 238 K HN 0.308 nan 8.250 nan 0.000 0.477 239 V N 2.103 121.983 119.914 -0.057 0.000 3.090 239 V HA 0.040 4.160 4.120 0.001 0.000 0.237 239 V C 0.071 176.147 176.094 -0.030 0.000 1.209 239 V CA 0.201 62.478 62.300 -0.038 0.000 1.209 239 V CB 1.111 32.913 31.823 -0.036 0.000 0.971 239 V HN 0.448 nan 8.190 nan 0.000 0.477 240 V N 0.913 120.809 119.914 -0.030 0.000 2.735 240 V HA 0.621 4.741 4.120 0.001 0.000 0.310 240 V C -1.154 174.956 176.094 0.026 0.000 1.061 240 V CA -0.577 61.715 62.300 -0.013 0.000 0.913 240 V CB 2.101 33.882 31.823 -0.071 0.000 1.005 240 V HN 0.456 nan 8.190 nan 0.000 0.428 241 E N 2.304 122.533 120.200 0.048 0.000 2.343 241 E HA 0.723 5.074 4.350 0.001 0.000 0.270 241 E C -1.074 175.586 176.600 0.099 0.000 0.895 241 E CA -0.838 55.600 56.400 0.063 0.000 0.767 241 E CB 2.554 32.267 29.700 0.021 0.000 1.248 241 E HN 0.866 nan 8.360 nan 0.000 0.440 242 E N 0.242 120.504 120.200 0.104 0.000 2.429 242 E HA 0.870 5.221 4.350 0.001 0.000 0.276 242 E C -1.509 175.075 176.600 -0.026 0.000 0.953 242 E CA -1.513 54.933 56.400 0.077 0.000 0.787 242 E CB 1.932 31.757 29.700 0.208 0.000 1.307 242 E HN 0.446 nan 8.360 nan 0.000 0.458 243 A N 1.640 124.340 122.820 -0.202 0.000 2.520 243 A HA 0.659 4.980 4.320 0.001 0.000 0.298 243 A C -2.783 174.447 177.584 -0.589 0.000 1.051 243 A CA -1.531 50.361 52.037 -0.243 0.000 0.690 243 A CB 1.592 20.538 19.000 -0.091 0.000 1.281 243 A HN 0.530 nan 8.150 nan 0.000 0.402 244 P HA 0.370 nan 4.420 nan 0.000 0.275 244 P C -0.030 177.231 177.300 -0.066 0.000 1.270 244 P CA -0.036 62.986 63.100 -0.131 0.000 0.791 244 P CB 0.657 32.338 31.700 -0.031 0.000 1.089 245 A N 0.912 123.728 122.820 -0.006 0.000 2.362 245 A HA 0.442 4.762 4.320 0.001 0.000 0.276 245 A C -2.130 175.464 177.584 0.016 0.000 1.153 245 A CA -1.457 50.588 52.037 0.013 0.000 0.813 245 A CB -1.328 17.653 19.000 -0.031 0.000 1.081 245 A HN 0.355 nan 8.150 nan 0.000 0.507 246 P HA 0.214 nan 4.420 nan 0.000 0.265 246 P C 1.219 178.495 177.300 -0.040 0.000 1.187 246 P CA 1.878 64.971 63.100 -0.011 0.000 0.766 246 P CB 0.676 32.335 31.700 -0.068 0.000 0.820 247 G N 2.568 111.343 108.800 -0.042 0.000 2.320 247 G HA2 -0.231 3.729 3.960 0.001 0.000 0.242 247 G HA3 -0.231 3.729 3.960 0.001 0.000 0.242 247 G C 0.243 175.125 174.900 -0.031 0.000 1.033 247 G CA -0.379 44.706 45.100 -0.026 0.000 0.620 247 G HN 0.496 nan 8.290 nan 0.000 0.517 248 I N 3.540 124.066 120.570 -0.072 0.000 2.587 248 I HA 0.240 4.410 4.170 0.001 0.000 0.284 248 I C 1.507 177.615 176.117 -0.014 0.000 1.134 248 I CA 0.667 61.919 61.300 -0.079 0.000 1.410 248 I CB -0.193 37.743 38.000 -0.107 0.000 1.392 248 I HN 0.417 nan 8.210 nan 0.000 0.545 249 T N 4.964 119.522 114.554 0.007 0.000 2.882 249 T HA 0.295 4.645 4.350 0.001 0.000 0.287 249 T C -1.693 173.027 174.700 0.033 0.000 1.014 249 T CA -1.651 60.461 62.100 0.020 0.000 1.049 249 T CB 1.175 70.055 68.868 0.021 0.000 1.001 249 T HN 0.306 nan 8.240 nan 0.000 0.525 250 P HA -0.165 nan 4.420 nan 0.000 0.217 250 P C 1.580 178.914 177.300 0.056 0.000 1.148 250 P CA 1.064 64.197 63.100 0.054 0.000 0.828 250 P CB 0.078 31.811 31.700 0.054 0.000 0.783 251 E N -0.603 119.625 120.200 0.047 0.000 2.072 251 E HA -0.123 4.227 4.350 0.001 0.000 0.190 251 E C 1.992 178.630 176.600 0.064 0.000 0.982 251 E CA 0.882 57.312 56.400 0.051 0.000 0.803 251 E CB -1.368 28.354 29.700 0.035 0.000 0.755 251 E HN 0.215 nan 8.360 nan 0.000 0.453 252 L N 1.453 122.711 121.223 0.058 0.000 2.109 252 L HA -0.022 4.318 4.340 0.001 0.000 0.207 252 L C 2.738 179.653 176.870 0.075 0.000 1.086 252 L CA 1.402 56.300 54.840 0.096 0.000 0.760 252 L CB -0.504 41.624 42.059 0.115 0.000 0.910 252 L HN 0.025 nan 8.230 nan 0.000 0.437 253 R N -0.065 120.452 120.500 0.027 0.000 2.083 253 R HA -0.210 4.131 4.340 0.001 0.000 0.237 253 R C 2.441 178.651 176.300 -0.151 0.000 1.137 253 R CA 1.969 58.046 56.100 -0.039 0.000 0.951 253 R CB -0.213 30.113 30.300 0.044 0.000 0.851 253 R HN 0.490 nan 8.270 nan 0.000 0.434 254 R N -1.282 119.188 120.500 -0.051 0.000 2.115 254 R HA -0.157 4.183 4.340 0.001 0.000 0.226 254 R C 2.154 178.328 176.300 -0.209 0.000 1.100 254 R CA 1.399 57.433 56.100 -0.110 0.000 0.980 254 R CB -1.012 29.331 30.300 0.070 0.000 0.875 254 R HN 0.304 nan 8.270 nan 0.000 0.445 255 Y N 1.667 121.839 120.300 -0.212 0.000 2.049 255 Y HA -0.252 4.299 4.550 0.001 0.000 0.277 255 Y C 2.139 177.824 175.900 -0.357 0.000 1.143 255 Y CA 1.912 59.883 58.100 -0.214 0.000 1.115 255 Y CB -0.238 38.149 38.460 -0.122 0.000 0.975 255 Y HN 0.070 nan 8.280 nan 0.000 0.487 256 I N 0.607 120.996 120.570 -0.302 0.000 2.439 256 I HA -0.046 4.125 4.170 0.001 0.000 0.251 256 I C 2.418 178.106 176.117 -0.715 0.000 1.139 256 I CA 1.664 62.569 61.300 -0.658 0.000 1.438 256 I CB -0.988 36.249 38.000 -1.272 0.000 1.085 256 I HN 0.353 nan 8.210 nan 0.000 0.427 257 G N -0.416 107.882 108.800 -0.836 0.000 2.418 257 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 257 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 257 G C 1.575 175.839 174.900 -1.059 0.000 1.158 257 G CA 0.724 45.028 45.100 -1.327 0.000 0.771 257 G HN 0.462 nan 8.290 nan 0.000 0.545 258 E N -0.042 119.694 120.200 -0.772 0.000 2.106 258 E HA -0.058 4.292 4.350 0.001 0.000 0.192 258 E C 2.738 179.133 176.600 -0.342 0.000 0.984 258 E CA 0.475 56.660 56.400 -0.359 0.000 0.806 258 E CB -0.044 29.504 29.700 -0.253 0.000 0.750 258 E HN 0.298 nan 8.360 nan 0.000 0.458 259 R N -0.167 120.057 120.500 -0.459 0.000 2.115 259 R HA -0.061 4.279 4.340 0.001 0.000 0.230 259 R C 2.354 178.397 176.300 -0.428 0.000 1.111 259 R CA 1.078 56.926 56.100 -0.420 0.000 0.976 259 R CB -0.220 29.793 30.300 -0.479 0.000 0.870 259 R HN 0.221 nan 8.270 nan 0.000 0.445 260 C N -0.344 118.651 119.300 -0.509 0.000 2.446 260 C HA 0.016 4.476 4.460 0.001 0.000 0.277 260 C C 2.844 177.603 174.990 -0.385 0.000 1.275 260 C CA 0.719 59.306 59.018 -0.719 0.000 1.727 260 C CB -0.795 26.571 27.740 -0.624 0.000 2.010 260 C HN 0.600 nan 8.230 nan 0.000 0.486 261 A N 0.499 123.221 122.820 -0.165 0.000 1.902 261 A HA -0.234 4.087 4.320 0.001 0.000 0.217 261 A C 2.220 179.783 177.584 -0.035 0.000 1.181 261 A CA 2.034 54.070 52.037 -0.002 0.000 0.623 261 A CB -0.596 18.463 19.000 0.099 0.000 0.818 261 A HN 0.684 nan 8.150 nan 0.000 0.443 262 K N -0.259 120.079 120.400 -0.103 0.000 2.032 262 K HA -0.122 4.198 4.320 0.001 0.000 0.209 262 K C 2.162 178.713 176.600 -0.083 0.000 1.048 262 K CA 1.300 57.533 56.287 -0.091 0.000 0.927 262 K CB -0.366 32.056 32.500 -0.130 0.000 0.712 262 K HN 0.355 nan 8.250 nan 0.000 0.441 263 A N 0.957 123.687 122.820 -0.149 0.000 1.940 263 A HA -0.206 4.115 4.320 0.001 0.000 0.219 263 A C 2.449 180.056 177.584 0.040 0.000 1.176 263 A CA 1.803 53.777 52.037 -0.106 0.000 0.631 263 A CB -1.095 17.754 19.000 -0.252 0.000 0.814 263 A HN 0.593 nan 8.150 nan 0.000 0.446 264 C N -1.302 118.057 119.300 0.099 0.000 2.413 264 C HA -0.092 4.368 4.460 0.001 0.000 0.276 264 C C 2.745 177.825 174.990 0.150 0.000 1.248 264 C CA 1.167 60.301 59.018 0.193 0.000 1.742 264 C CB -1.326 26.546 27.740 0.219 0.000 2.017 264 C HN 0.482 nan 8.230 nan 0.000 0.481 265 V N 1.134 121.097 119.914 0.082 0.000 2.358 265 V HA -0.190 3.931 4.120 0.001 0.000 0.246 265 V C 2.074 178.194 176.094 0.043 0.000 1.047 265 V CA 2.263 64.597 62.300 0.056 0.000 1.035 265 V CB -0.741 31.097 31.823 0.026 0.000 0.658 265 V HN 0.453 nan 8.190 nan 0.000 0.452 266 D N 0.440 120.855 120.400 0.025 0.000 2.144 266 D HA -0.109 4.531 4.640 0.001 0.000 0.199 266 D C 1.835 178.152 176.300 0.028 0.000 0.984 266 D CA 1.701 55.707 54.000 0.010 0.000 0.834 266 D CB -0.177 40.613 40.800 -0.017 0.000 0.955 266 D HN 0.663 nan 8.370 nan 0.000 0.465 267 I N -3.884 116.722 120.570 0.061 0.000 3.883 267 I HA 0.331 4.501 4.170 0.001 0.000 0.326 267 I C 1.055 177.233 176.117 0.101 0.000 1.283 267 I CA 0.369 61.716 61.300 0.079 0.000 1.161 267 I CB 0.051 38.113 38.000 0.102 0.000 1.012 267 I HN -0.012 nan 8.210 nan 0.000 0.421 268 G N 1.576 110.434 108.800 0.097 0.000 2.221 268 G HA2 -0.362 3.598 3.960 0.001 0.000 0.265 268 G HA3 -0.362 3.598 3.960 0.001 0.000 0.265 268 G C 0.033 174.992 174.900 0.099 0.000 1.041 268 G CA 0.281 45.427 45.100 0.077 0.000 0.807 268 G HN 0.679 nan 8.290 nan 0.000 0.502 269 Y N 0.413 120.734 120.300 0.035 0.000 2.597 269 Y HA 0.396 4.947 4.550 0.001 0.000 0.336 269 Y C 0.993 176.910 175.900 0.029 0.000 1.216 269 Y CA 0.363 58.485 58.100 0.037 0.000 1.463 269 Y CB 0.483 38.979 38.460 0.060 0.000 1.303 269 Y HN 0.349 nan 8.280 nan 0.000 0.576 270 R N 4.089 124.188 120.500 -0.669 0.000 2.502 270 R HA 0.538 4.879 4.340 0.001 0.000 0.300 270 R C -0.354 175.613 176.300 -0.555 0.000 0.984 270 R CA 0.285 56.137 56.100 -0.413 0.000 0.882 270 R CB 1.016 31.169 30.300 -0.243 0.000 1.180 270 R HN 1.018 nan 8.270 nan 0.000 0.444 271 G N 2.072 110.731 108.800 -0.234 0.000 2.472 271 G HA2 0.005 3.965 3.960 0.001 0.000 0.205 271 G HA3 0.005 3.965 3.960 0.001 0.000 0.205 271 G C -1.056 173.898 174.900 0.089 0.000 1.270 271 G CA -0.440 44.589 45.100 -0.119 0.000 0.974 271 G HN 0.829 nan 8.290 nan 0.000 0.542 272 A N -0.400 122.475 122.820 0.092 0.000 2.354 272 A HA 0.924 5.245 4.320 0.001 0.000 0.269 272 A C 0.855 178.616 177.584 0.295 0.000 1.109 272 A CA 1.220 53.356 52.037 0.165 0.000 0.800 272 A CB 0.880 19.922 19.000 0.069 0.000 1.045 272 A HN 2.562 nan 8.150 nan 0.000 0.489 273 G N -0.388 108.529 108.800 0.196 0.000 2.660 273 G HA2 0.598 4.559 3.960 0.001 0.000 0.290 273 G HA3 0.598 4.559 3.960 0.001 0.000 0.290 273 G C -1.123 173.707 174.900 -0.116 0.000 1.432 273 G CA -0.355 44.736 45.100 -0.016 0.000 0.807 273 G HN 0.799 nan 8.290 nan 0.000 0.485 274 T N 0.468 114.890 114.554 -0.219 0.000 2.886 274 T HA 0.535 4.885 4.350 0.001 0.000 0.292 274 T C -1.301 173.220 174.700 -0.298 0.000 1.012 274 T CA -0.189 61.838 62.100 -0.121 0.000 0.982 274 T CB 1.186 70.053 68.868 -0.001 0.000 1.018 274 T HN 0.290 nan 8.240 nan 0.000 0.451 275 F N 2.293 122.237 119.950 -0.009 0.000 2.391 275 F HA 0.356 4.883 4.527 0.001 0.000 0.359 275 F C 1.052 176.722 175.800 -0.217 0.000 1.122 275 F CA -0.770 57.177 58.000 -0.087 0.000 1.120 275 F CB 0.901 39.908 39.000 0.013 0.000 1.142 275 F HN 0.420 nan 8.300 nan 0.000 0.483 276 E N 3.866 123.897 120.200 -0.281 0.000 2.216 276 E HA 0.478 4.828 4.350 0.001 0.000 0.279 276 E C -1.217 175.011 176.600 -0.619 0.000 0.997 276 E CA -0.494 55.709 56.400 -0.328 0.000 0.817 276 E CB 1.519 31.076 29.700 -0.239 0.000 1.096 276 E HN 0.357 nan 8.360 nan 0.000 0.393 277 F N 1.303 121.166 119.950 -0.146 0.000 2.588 277 F HA 0.390 4.918 4.527 0.001 0.000 0.314 277 F C -0.202 175.579 175.800 -0.031 0.000 1.069 277 F CA -0.966 57.053 58.000 0.033 0.000 0.931 277 F CB 1.153 40.344 39.000 0.318 0.000 1.260 277 F HN 0.161 nan 8.300 nan 0.000 0.465 278 L N 2.335 123.730 121.223 0.287 0.000 2.334 278 L HA 0.411 4.752 4.340 0.001 0.000 0.277 278 L C -1.067 176.035 176.870 0.387 0.000 1.075 278 L CA -0.519 54.463 54.840 0.237 0.000 0.804 278 L CB 1.246 43.378 42.059 0.123 0.000 1.174 278 L HN 0.538 nan 8.230 nan 0.000 0.438 279 F N 3.166 123.165 119.950 0.080 0.000 2.507 279 F HA 0.505 5.033 4.527 0.001 0.000 0.328 279 F C -0.396 175.374 175.800 -0.050 0.000 1.136 279 F CA -0.200 57.747 58.000 -0.090 0.000 0.930 279 F CB 1.233 40.082 39.000 -0.252 0.000 1.166 279 F HN 0.464 nan 8.300 nan 0.000 0.436 280 E N 4.829 124.651 120.200 -0.629 0.000 2.347 280 E HA 0.210 4.561 4.350 0.001 0.000 0.285 280 E C -0.961 175.344 176.600 -0.491 0.000 0.925 280 E CA -0.641 55.495 56.400 -0.441 0.000 0.779 280 E CB 1.123 30.725 29.700 -0.163 0.000 1.233 280 E HN 0.756 nan 8.360 nan 0.000 0.414 281 N N 2.409 120.857 118.700 -0.419 0.000 2.727 281 N HA -0.232 4.508 4.740 0.001 0.000 0.249 281 N C 0.536 175.810 175.510 -0.395 0.000 1.048 281 N CA 1.565 54.435 53.050 -0.299 0.000 0.714 281 N CB -1.381 37.013 38.487 -0.155 0.000 0.959 281 N HN 0.981 nan 8.380 nan 0.000 0.544 282 G N -1.420 106.967 108.800 -0.688 0.000 2.155 282 G HA2 -0.320 3.641 3.960 0.001 0.000 0.257 282 G HA3 -0.320 3.641 3.960 0.001 0.000 0.257 282 G C -0.278 174.325 174.900 -0.494 0.000 0.983 282 G CA 0.769 45.575 45.100 -0.491 0.000 0.676 282 G HN 0.486 nan 8.290 nan 0.000 0.528 283 E N -0.775 118.993 120.200 -0.719 0.000 2.238 283 E HA 0.631 4.981 4.350 0.001 0.000 0.267 283 E C -0.556 175.689 176.600 -0.591 0.000 0.887 283 E CA -0.775 55.316 56.400 -0.515 0.000 0.769 283 E CB 1.279 30.722 29.700 -0.427 0.000 1.187 283 E HN 0.112 nan 8.360 nan 0.000 0.416 284 F N 1.364 121.147 119.950 -0.278 0.000 2.385 284 F HA 0.342 4.869 4.527 0.001 0.000 0.336 284 F C -0.136 175.474 175.800 -0.316 0.000 1.100 284 F CA -0.425 57.486 58.000 -0.148 0.000 1.116 284 F CB 0.798 39.591 39.000 -0.345 0.000 1.166 284 F HN 0.296 nan 8.300 nan 0.000 0.511 285 Y N 2.838 123.443 120.300 0.508 0.000 2.333 285 Y HA 0.245 4.796 4.550 0.001 0.000 0.324 285 Y C -0.391 175.809 175.900 0.499 0.000 1.033 285 Y CA -1.298 57.054 58.100 0.421 0.000 1.224 285 Y CB 1.023 39.604 38.460 0.202 0.000 1.120 285 Y HN 0.486 nan 8.280 nan 0.000 0.457 286 F N 5.727 125.952 119.950 0.459 0.000 2.607 286 F HA 0.155 4.683 4.527 0.001 0.000 0.374 286 F C 0.913 176.716 175.800 0.004 0.000 1.104 286 F CA 0.319 58.319 58.000 -0.001 0.000 1.296 286 F CB 0.629 39.607 39.000 -0.036 0.000 1.085 286 F HN 0.573 nan 8.300 nan 0.000 0.584 287 I N 0.745 120.709 120.570 -1.009 0.000 4.033 287 I HA 0.373 4.543 4.170 0.001 0.000 0.296 287 I C -0.804 174.686 176.117 -1.047 0.000 1.210 287 I CA -0.142 60.723 61.300 -0.725 0.000 1.341 287 I CB 0.318 38.124 38.000 -0.322 0.000 1.369 287 I HN 0.584 nan 8.210 nan 0.000 0.453 288 E N 1.587 121.006 120.200 -1.301 0.000 2.401 288 E HA 0.451 4.801 4.350 0.001 0.000 0.280 288 E C -1.362 174.960 176.600 -0.463 0.000 1.039 288 E CA -0.879 55.063 56.400 -0.763 0.000 0.814 288 E CB 2.157 31.666 29.700 -0.317 0.000 1.275 288 E HN 0.165 nan 8.360 nan 0.000 0.448 289 M N 2.627 122.175 119.600 -0.086 0.000 2.167 289 M HA 0.357 4.837 4.480 0.001 0.000 0.333 289 M C -1.423 174.778 176.300 -0.164 0.000 1.030 289 M CA -0.689 54.502 55.300 -0.182 0.000 0.963 289 M CB 1.102 33.533 32.600 -0.281 0.000 1.589 289 M HN 0.480 nan 8.290 nan 0.000 0.431 290 N N 3.849 122.447 118.700 -0.170 0.000 2.408 290 N HA 0.135 4.875 4.740 0.001 0.000 0.257 290 N C -0.175 175.303 175.510 -0.053 0.000 1.064 290 N CA -0.013 52.994 53.050 -0.072 0.000 0.952 290 N CB 1.072 39.538 38.487 -0.035 0.000 1.093 290 N HN 0.595 nan 8.380 nan 0.000 0.490 291 T N 0.472 115.051 114.554 0.041 0.000 3.783 291 T HA 0.366 4.717 4.350 0.001 0.000 0.262 291 T C 0.390 175.214 174.700 0.207 0.000 1.381 291 T CA -0.691 61.519 62.100 0.183 0.000 1.155 291 T CB -0.475 68.535 68.868 0.238 0.000 1.256 291 T HN 0.725 nan 8.240 nan 0.000 0.807 292 R N -1.000 119.596 120.500 0.161 0.000 2.829 292 R HA 0.546 4.887 4.340 0.001 0.000 0.284 292 R C -1.577 174.790 176.300 0.112 0.000 1.006 292 R CA -1.212 54.965 56.100 0.129 0.000 0.844 292 R CB 0.110 30.499 30.300 0.148 0.000 1.309 292 R HN 0.123 nan 8.270 nan 0.000 0.494 293 I N 1.099 121.735 120.570 0.111 0.000 2.836 293 I HA 0.088 4.259 4.170 0.001 0.000 0.285 293 I C -0.252 175.969 176.117 0.172 0.000 1.174 293 I CA 0.515 61.876 61.300 0.102 0.000 1.405 293 I CB 0.851 38.871 38.000 0.034 0.000 1.385 293 I HN 0.493 nan 8.210 nan 0.000 0.594 294 Q N 3.730 123.628 119.800 0.164 0.000 2.351 294 Q HA 0.332 4.672 4.340 0.001 0.000 0.273 294 Q C 0.954 177.032 176.000 0.130 0.000 1.077 294 Q CA -0.895 54.963 55.803 0.092 0.000 0.843 294 Q CB 2.009 30.772 28.738 0.041 0.000 1.367 294 Q HN 0.536 nan 8.270 nan 0.000 0.449 295 V N 1.367 121.119 119.914 -0.270 0.000 2.250 295 V HA -0.326 3.794 4.120 0.001 0.000 0.253 295 V C 1.852 177.917 176.094 -0.048 0.000 1.065 295 V CA 2.504 64.636 62.300 -0.279 0.000 1.039 295 V CB -0.566 30.986 31.823 -0.452 0.000 0.647 295 V HN 0.878 nan 8.190 nan 0.000 0.446 296 E N 0.838 121.007 120.200 -0.052 0.000 2.463 296 E HA -0.160 4.190 4.350 0.001 0.000 0.191 296 E C 1.726 178.305 176.600 -0.036 0.000 1.083 296 E CA 0.557 56.923 56.400 -0.057 0.000 0.872 296 E CB -0.792 28.888 29.700 -0.033 0.000 0.966 296 E HN 0.934 nan 8.360 nan 0.000 0.491 297 H N 0.927 120.011 119.070 0.025 0.000 2.426 297 H HA 0.004 4.560 4.556 0.001 0.000 0.298 297 H C -0.957 174.392 175.328 0.035 0.000 1.107 297 H CA 1.025 57.097 56.048 0.040 0.000 1.298 297 H CB -1.663 28.134 29.762 0.057 0.000 1.377 297 H HN 0.174 nan 8.280 nan 0.000 0.519 298 P HA -0.148 nan 4.420 nan 0.000 0.218 298 P C 2.292 179.553 177.300 -0.066 0.000 1.148 298 P CA 1.967 64.915 63.100 -0.254 0.000 0.822 298 P CB -0.249 31.275 31.700 -0.294 0.000 0.784 299 V N -3.751 116.139 119.914 -0.040 0.000 2.490 299 V HA -0.216 3.905 4.120 0.001 0.000 0.250 299 V C 1.918 178.026 176.094 0.023 0.000 1.061 299 V CA 2.493 64.797 62.300 0.008 0.000 1.064 299 V CB -2.240 29.588 31.823 0.008 0.000 0.670 299 V HN 0.061 nan 8.190 nan 0.000 0.461 300 T N 0.524 115.099 114.554 0.034 0.000 2.821 300 T HA -0.117 4.234 4.350 0.001 0.000 0.267 300 T C 1.802 176.531 174.700 0.048 0.000 1.046 300 T CA 1.919 64.049 62.100 0.050 0.000 1.139 300 T CB -0.320 68.594 68.868 0.077 0.000 0.871 300 T HN 0.706 nan 8.240 nan 0.000 0.454 301 E N 0.834 121.066 120.200 0.053 0.000 2.077 301 E HA -0.112 4.239 4.350 0.001 0.000 0.193 301 E C 2.234 178.832 176.600 -0.002 0.000 0.989 301 E CA 0.957 57.381 56.400 0.040 0.000 0.800 301 E CB -0.171 29.567 29.700 0.062 0.000 0.746 301 E HN 0.356 nan 8.360 nan 0.000 0.452 302 M N 0.495 120.092 119.600 -0.006 0.000 2.117 302 M HA -0.115 4.365 4.480 0.001 0.000 0.262 302 M C 2.605 178.861 176.300 -0.074 0.000 1.065 302 M CA 1.362 56.622 55.300 -0.067 0.000 1.114 302 M CB -0.942 31.688 32.600 0.049 0.000 1.361 302 M HN 0.228 nan 8.290 nan 0.000 0.408 303 I N -2.398 118.210 120.570 0.064 0.000 3.419 303 I HA -0.007 4.164 4.170 0.001 0.000 0.286 303 I C 1.716 177.874 176.117 0.068 0.000 1.268 303 I CA 1.230 62.606 61.300 0.126 0.000 1.414 303 I CB -0.557 37.509 38.000 0.109 0.000 1.074 303 I HN 0.249 nan 8.210 nan 0.000 0.457 304 T N -3.609 110.963 114.554 0.030 0.000 2.955 304 T HA 0.435 4.785 4.350 0.001 0.000 0.251 304 T C 1.665 176.370 174.700 0.009 0.000 1.002 304 T CA 0.471 62.586 62.100 0.024 0.000 0.970 304 T CB 0.467 69.344 68.868 0.014 0.000 1.091 304 T HN 0.558 nan 8.240 nan 0.000 0.495 305 G N 1.254 110.046 108.800 -0.014 0.000 2.184 305 G HA2 -0.244 3.716 3.960 0.001 0.000 0.264 305 G HA3 -0.244 3.716 3.960 0.001 0.000 0.264 305 G C 0.093 174.991 174.900 -0.002 0.000 0.975 305 G CA 0.127 45.216 45.100 -0.019 0.000 0.642 305 G HN 0.756 nan 8.290 nan 0.000 0.536 306 V N 1.586 121.504 119.914 0.007 0.000 2.461 306 V HA 0.384 4.504 4.120 0.001 0.000 0.275 306 V C 0.317 176.429 176.094 0.029 0.000 1.047 306 V CA -0.516 61.792 62.300 0.014 0.000 0.955 306 V CB 1.774 33.603 31.823 0.011 0.000 0.988 306 V HN 0.328 nan 8.190 nan 0.000 0.471 307 D N 4.439 124.855 120.400 0.027 0.000 2.393 307 D HA 0.196 4.836 4.640 0.001 0.000 0.232 307 D C 0.903 177.224 176.300 0.034 0.000 1.192 307 D CA -0.032 53.991 54.000 0.038 0.000 0.882 307 D CB 1.193 42.009 40.800 0.026 0.000 1.038 307 D HN 0.462 nan 8.370 nan 0.000 0.499 308 L N 3.918 125.172 121.223 0.052 0.000 2.141 308 L HA -0.143 4.197 4.340 0.001 0.000 0.209 308 L C 2.110 178.967 176.870 -0.021 0.000 1.094 308 L CA 0.435 55.288 54.840 0.022 0.000 0.763 308 L CB -0.092 41.991 42.059 0.039 0.000 0.908 308 L HN 0.511 nan 8.230 nan 0.000 0.437 309 I N 0.032 120.577 120.570 -0.041 0.000 2.233 309 I HA -0.233 3.937 4.170 0.001 0.000 0.243 309 I C 2.406 178.524 176.117 0.002 0.000 1.093 309 I CA 1.462 62.740 61.300 -0.036 0.000 1.380 309 I CB -0.996 36.964 38.000 -0.068 0.000 1.067 309 I HN 0.241 nan 8.210 nan 0.000 0.413 310 K N 0.605 121.006 120.400 0.003 0.000 2.103 310 K HA -0.191 4.129 4.320 0.001 0.000 0.207 310 K C 1.992 178.593 176.600 0.001 0.000 1.048 310 K CA 1.194 57.484 56.287 0.005 0.000 0.930 310 K CB -0.019 32.485 32.500 0.006 0.000 0.716 310 K HN 0.267 nan 8.250 nan 0.000 0.444 311 E N 0.979 121.179 120.200 0.001 0.000 2.077 311 E HA -0.197 4.154 4.350 0.001 0.000 0.193 311 E C 2.048 178.639 176.600 -0.015 0.000 0.989 311 E CA 1.168 57.566 56.400 -0.003 0.000 0.800 311 E CB -0.129 29.573 29.700 0.004 0.000 0.746 311 E HN 0.401 nan 8.360 nan 0.000 0.452 312 Q N 0.201 119.989 119.800 -0.020 0.000 2.096 312 Q HA -0.130 4.210 4.340 0.001 0.000 0.204 312 Q C 2.449 178.407 176.000 -0.069 0.000 0.982 312 Q CA 1.111 56.880 55.803 -0.056 0.000 0.850 312 Q CB -0.172 28.530 28.738 -0.059 0.000 0.901 312 Q HN 0.274 nan 8.270 nan 0.000 0.422 313 L N -0.221 120.985 121.223 -0.030 0.000 2.109 313 L HA -0.148 4.192 4.340 0.001 0.000 0.207 313 L C 2.474 179.327 176.870 -0.027 0.000 1.086 313 L CA 0.992 55.817 54.840 -0.024 0.000 0.760 313 L CB -0.273 41.790 42.059 0.007 0.000 0.910 313 L HN 0.122 nan 8.230 nan 0.000 0.437 314 R N 0.139 120.627 120.500 -0.020 0.000 2.081 314 R HA -0.114 4.227 4.340 0.001 0.000 0.235 314 R C 2.302 178.587 176.300 -0.025 0.000 1.131 314 R CA 1.356 57.446 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 0.271 nan 8.270 nan 0.000 0.436 315 I N 0.661 121.211 120.570 -0.033 0.000 2.163 315 I HA -0.299 3.871 4.170 0.001 0.000 0.243 315 I C 2.580 178.666 176.117 -0.052 0.000 1.085 315 I CA 1.423 62.699 61.300 -0.041 0.000 1.347 315 I CB -0.392 37.579 38.000 -0.049 0.000 1.044 315 I HN 0.217 nan 8.210 nan 0.000 0.408 316 A N 0.550 123.329 122.820 -0.068 0.000 1.972 316 A HA -0.116 4.204 4.320 0.001 0.000 0.219 316 A C 2.370 179.929 177.584 -0.041 0.000 1.169 316 A CA 1.690 53.684 52.037 -0.072 0.000 0.635 316 A CB -0.743 18.195 19.000 -0.103 0.000 0.810 316 A HN 0.444 nan 8.150 nan 0.000 0.446 317 A N -1.788 121.013 122.820 -0.031 0.000 2.239 317 A HA 0.388 4.708 4.320 0.001 0.000 0.209 317 A C 1.777 179.350 177.584 -0.019 0.000 1.171 317 A CA 1.254 53.280 52.037 -0.019 0.000 0.768 317 A CB -1.007 17.985 19.000 -0.014 0.000 0.790 317 A HN 1.906 nan 8.150 nan 0.000 0.478 318 G N -1.420 107.366 108.800 -0.023 0.000 2.141 318 G HA2 -0.234 3.727 3.960 0.001 0.000 0.242 318 G HA3 -0.234 3.727 3.960 0.001 0.000 0.242 318 G C -0.013 174.877 174.900 -0.017 0.000 0.982 318 G CA 0.174 45.261 45.100 -0.020 0.000 0.662 318 G HN 0.625 nan 8.290 nan 0.000 0.527 319 Q N 1.350 121.140 119.800 -0.017 0.000 2.304 319 Q HA 0.378 4.719 4.340 0.001 0.000 0.260 319 Q C -1.979 174.014 176.000 -0.012 0.000 0.965 319 Q CA -1.527 54.268 55.803 -0.013 0.000 0.898 319 Q CB 1.389 30.120 28.738 -0.011 0.000 1.196 319 Q HN 0.316 nan 8.270 nan 0.000 0.402 320 P HA -0.005 nan 4.420 nan 0.000 0.272 320 P C -0.399 176.897 177.300 -0.006 0.000 1.230 320 P CA -0.150 62.946 63.100 -0.007 0.000 0.788 320 P CB 0.689 32.386 31.700 -0.006 0.000 0.949 321 L N 1.430 122.651 121.223 -0.004 0.000 2.559 321 L HA -0.047 4.294 4.340 0.001 0.000 0.274 321 L C 1.815 178.680 176.870 -0.008 0.000 1.205 321 L CA 0.306 55.143 54.840 -0.005 0.000 0.907 321 L CB -0.146 41.912 42.059 -0.001 0.000 1.153 321 L HN 0.512 nan 8.230 nan 0.000 0.490 322 S N 2.817 118.511 115.700 -0.009 0.000 2.486 322 S HA 0.175 4.646 4.470 0.001 0.000 0.220 322 S C 0.606 175.197 174.600 -0.016 0.000 1.011 322 S CA -0.232 57.962 58.200 -0.010 0.000 0.921 322 S CB -0.013 63.182 63.200 -0.008 0.000 0.785 322 S HN 0.472 nan 8.310 nan 0.000 0.517 323 I N 2.671 123.229 120.570 -0.020 0.000 2.337 323 I HA 0.309 4.479 4.170 0.001 0.000 0.291 323 I C -0.116 175.972 176.117 -0.047 0.000 1.046 323 I CA -0.527 60.753 61.300 -0.034 0.000 1.324 323 I CB 0.758 38.736 38.000 -0.037 0.000 1.409 323 I HN -0.072 nan 8.210 nan 0.000 0.494 324 K N 3.946 124.313 120.400 -0.055 0.000 2.118 324 K HA 0.160 4.481 4.320 0.001 0.000 0.264 324 K C 0.700 177.231 176.600 -0.115 0.000 1.000 324 K CA -0.426 55.822 56.287 -0.066 0.000 0.929 324 K CB 0.740 33.210 32.500 -0.049 0.000 1.021 324 K HN 0.329 nan 8.250 nan 0.000 0.463 325 Q N 1.869 121.591 119.800 -0.130 0.000 2.135 325 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 325 Q C 1.233 177.090 176.000 -0.240 0.000 0.981 325 Q CA 2.004 57.676 55.803 -0.217 0.000 0.856 325 Q CB -0.015 28.614 28.738 -0.181 0.000 0.902 325 Q HN 0.730 nan 8.270 nan 0.000 0.425 326 E N -0.513 119.592 120.200 -0.158 0.000 2.265 326 E HA -0.216 4.135 4.350 0.001 0.000 0.196 326 E C 1.031 177.495 176.600 -0.226 0.000 0.996 326 E CA 1.359 57.670 56.400 -0.147 0.000 0.832 326 E CB -0.163 29.505 29.700 -0.055 0.000 0.756 326 E HN 0.530 nan 8.360 nan 0.000 0.491 327 E N 0.750 120.827 120.200 -0.205 0.000 2.478 327 E HA 0.081 4.431 4.350 0.001 0.000 0.194 327 E C -0.282 176.133 176.600 -0.308 0.000 1.045 327 E CA -0.105 56.193 56.400 -0.170 0.000 0.868 327 E CB 0.927 30.590 29.700 -0.062 0.000 0.885 327 E HN 0.023 nan 8.360 nan 0.000 0.505 328 V N 1.959 121.618 119.914 -0.425 0.000 2.408 328 V HA 0.142 4.262 4.120 0.001 0.000 0.267 328 V C -0.591 175.190 176.094 -0.522 0.000 1.047 328 V CA -0.161 61.924 62.300 -0.359 0.000 0.937 328 V CB 0.300 31.930 31.823 -0.321 0.000 0.999 328 V HN 0.191 nan 8.190 nan 0.000 0.472 329 H N 1.939 120.988 119.070 -0.036 0.000 2.667 329 H HA 0.521 5.077 4.556 0.001 0.000 0.353 329 H C -0.591 174.742 175.328 0.007 0.000 1.072 329 H CA -0.800 55.242 56.048 -0.011 0.000 1.214 329 H CB 1.962 31.724 29.762 -0.000 0.000 1.600 329 H HN 0.438 nan 8.280 nan 0.000 0.527 330 V N 3.852 123.847 119.914 0.136 0.000 2.455 330 V HA 0.227 4.347 4.120 0.001 0.000 0.273 330 V C 0.253 176.418 176.094 0.118 0.000 1.045 330 V CA 0.018 62.380 62.300 0.103 0.000 0.976 330 V CB 0.517 32.388 31.823 0.080 0.000 0.993 330 V HN 0.682 nan 8.190 nan 0.000 0.475 331 R N 3.771 124.350 120.500 0.131 0.000 2.538 331 R HA 0.612 4.952 4.340 0.001 0.000 0.292 331 R C 0.307 176.747 176.300 0.233 0.000 1.008 331 R CA 0.501 56.691 56.100 0.150 0.000 0.896 331 R CB 1.733 32.117 30.300 0.141 0.000 1.187 331 R HN 1.024 nan 8.270 nan 0.000 0.440 332 G N 2.244 111.134 108.800 0.150 0.000 2.598 332 G HA2 -0.306 3.654 3.960 0.001 0.000 0.244 332 G HA3 -0.306 3.654 3.960 0.001 0.000 0.244 332 G C -1.197 173.720 174.900 0.028 0.000 1.302 332 G CA 0.253 45.364 45.100 0.019 0.000 0.903 332 G HN 0.867 nan 8.290 nan 0.000 0.575 333 H N -0.878 118.023 119.070 -0.282 0.000 2.974 333 H HA 0.699 5.256 4.556 0.001 0.000 0.366 333 H C -0.102 175.148 175.328 -0.131 0.000 1.155 333 H CA 0.433 56.395 56.048 -0.143 0.000 1.186 333 H CB 1.617 31.284 29.762 -0.158 0.000 1.799 333 H HN 1.475 nan 8.280 nan 0.000 0.541 334 A N 3.241 126.020 122.820 -0.069 0.000 2.449 334 A HA 0.682 5.003 4.320 0.001 0.000 0.302 334 A C -1.510 176.136 177.584 0.103 0.000 1.048 334 A CA -0.577 51.513 52.037 0.089 0.000 0.708 334 A CB 1.480 20.566 19.000 0.144 0.000 1.274 334 A HN 0.418 nan 8.150 nan 0.000 0.410 335 V N 1.324 121.329 119.914 0.153 0.000 2.604 335 V HA 0.567 4.687 4.120 0.001 0.000 0.305 335 V C -0.193 175.972 176.094 0.120 0.000 1.043 335 V CA -0.515 61.887 62.300 0.170 0.000 0.888 335 V CB 1.738 33.704 31.823 0.239 0.000 0.995 335 V HN 0.979 nan 8.190 nan 0.000 0.429 336 E N 2.761 123.017 120.200 0.093 0.000 2.176 336 E HA 0.490 4.840 4.350 0.001 0.000 0.267 336 E C -1.561 175.071 176.600 0.053 0.000 0.893 336 E CA -0.451 55.985 56.400 0.061 0.000 0.761 336 E CB 1.612 31.323 29.700 0.018 0.000 1.133 336 E HN 0.742 nan 8.360 nan 0.000 0.409 337 C N 4.930 124.268 119.300 0.063 0.000 2.264 337 C HA 0.444 4.904 4.460 0.001 0.000 0.324 337 C C 0.200 175.225 174.990 0.059 0.000 1.267 337 C CA -0.712 58.337 59.018 0.051 0.000 1.618 337 C CB 0.027 27.808 27.740 0.067 0.000 2.278 337 C HN 0.736 nan 8.230 nan 0.000 0.499 338 R N 3.033 123.553 120.500 0.033 0.000 2.442 338 R HA 0.369 4.709 4.340 0.001 0.000 0.291 338 R C -0.399 175.945 176.300 0.073 0.000 1.069 338 R CA -0.031 56.089 56.100 0.033 0.000 1.022 338 R CB 0.415 30.719 30.300 0.007 0.000 0.976 338 R HN 0.545 nan 8.270 nan 0.000 0.443 339 I N 3.450 124.076 120.570 0.094 0.000 2.330 339 I HA 0.233 4.403 4.170 0.001 0.000 0.289 339 I C -0.460 175.726 176.117 0.114 0.000 1.001 339 I CA -0.712 60.671 61.300 0.140 0.000 1.193 339 I CB 1.028 39.176 38.000 0.247 0.000 1.345 339 I HN 0.549 nan 8.210 nan 0.000 0.461 340 N N 3.847 122.614 118.700 0.112 0.000 2.314 340 N HA 0.594 5.334 4.740 0.001 0.000 0.304 340 N C -0.189 175.383 175.510 0.104 0.000 1.073 340 N CA -0.576 52.538 53.050 0.106 0.000 0.822 340 N CB 2.077 40.628 38.487 0.106 0.000 1.280 340 N HN 0.654 nan 8.380 nan 0.000 0.489 341 A N 1.859 124.736 122.820 0.095 0.000 2.922 341 A HA 0.350 4.670 4.320 0.001 0.000 0.298 341 A C -0.277 177.346 177.584 0.065 0.000 1.588 341 A CA -0.047 52.035 52.037 0.075 0.000 1.288 341 A CB -0.770 18.271 19.000 0.068 0.000 1.130 341 A HN 0.742 nan 8.150 nan 0.000 0.557 342 E N 1.308 121.546 120.200 0.064 0.000 2.388 342 E HA 0.195 4.546 4.350 0.001 0.000 0.280 342 E C -1.692 174.911 176.600 0.004 0.000 1.019 342 E CA -0.948 55.489 56.400 0.061 0.000 0.806 342 E CB 0.711 30.496 29.700 0.141 0.000 1.246 342 E HN 0.283 nan 8.360 nan 0.000 0.443 343 D N 2.424 122.791 120.400 -0.055 0.000 2.458 343 D HA 0.030 4.670 4.640 0.001 0.000 0.243 343 D C -1.258 174.845 176.300 -0.330 0.000 1.146 343 D CA -1.429 52.481 54.000 -0.151 0.000 0.877 343 D CB 1.261 41.968 40.800 -0.155 0.000 1.176 343 D HN 0.235 nan 8.370 nan 0.000 0.461 344 P HA -0.043 nan 4.420 nan 0.000 0.233 344 P C 0.405 177.351 177.300 -0.590 0.000 1.167 344 P CA 0.685 63.581 63.100 -0.340 0.000 0.770 344 P CB 0.590 32.204 31.700 -0.144 0.000 0.837 345 N N -0.968 117.382 118.700 -0.584 0.000 2.564 345 N HA -0.007 4.733 4.740 0.001 0.000 0.202 345 N C 1.686 176.849 175.510 -0.577 0.000 1.052 345 N CA 1.512 54.262 53.050 -0.500 0.000 0.872 345 N CB -0.235 38.116 38.487 -0.225 0.000 1.303 345 N HN 0.207 nan 8.380 nan 0.000 0.440 346 T N -2.085 112.193 114.554 -0.460 0.000 3.037 346 T HA 0.131 4.482 4.350 0.001 0.000 0.251 346 T C 0.475 175.152 174.700 -0.039 0.000 1.079 346 T CA -0.048 61.943 62.100 -0.182 0.000 1.067 346 T CB -0.301 68.519 68.868 -0.079 0.000 0.948 346 T HN 0.111 nan 8.240 nan 0.000 0.496 347 F N -0.689 119.257 119.950 -0.006 0.000 3.034 347 F HA -0.148 4.379 4.527 0.001 0.000 0.286 347 F C 0.301 176.098 175.800 -0.005 0.000 0.804 347 F CA -0.333 57.665 58.000 -0.004 0.000 1.161 347 F CB -2.537 36.459 39.000 -0.006 0.000 1.317 347 F HN 0.314 nan 8.300 nan 0.000 0.453 348 L N 3.243 124.508 121.223 0.070 0.000 2.513 348 L HA 0.321 4.662 4.340 0.001 0.000 0.272 348 L C -1.750 175.143 176.870 0.039 0.000 1.187 348 L CA -1.170 53.696 54.840 0.044 0.000 0.895 348 L CB 0.111 42.173 42.059 0.006 0.000 1.147 348 L HN -0.276 nan 8.230 nan 0.000 0.483 349 P HA 0.022 nan 4.420 nan 0.000 0.266 349 P C -1.005 176.297 177.300 0.004 0.000 1.195 349 P CA 0.078 63.195 63.100 0.027 0.000 0.768 349 P CB 0.677 32.384 31.700 0.013 0.000 0.838 350 S N 2.909 118.613 115.700 0.007 0.000 2.062 350 S HA 0.348 4.819 4.470 0.001 0.000 0.163 350 S C -2.430 172.161 174.600 -0.015 0.000 1.612 350 S CA -1.701 56.494 58.200 -0.008 0.000 1.251 350 S CB -0.311 62.888 63.200 -0.001 0.000 1.174 350 S HN 0.237 nan 8.310 nan 0.000 0.428 351 P HA 0.610 nan 4.420 nan 0.000 0.272 351 P C 0.444 177.700 177.300 -0.072 0.000 1.240 351 P CA 0.360 63.422 63.100 -0.062 0.000 0.791 351 P CB 0.846 32.479 31.700 -0.111 0.000 0.978 352 G N -0.394 108.348 108.800 -0.096 0.000 2.359 352 G HA2 0.040 4.001 3.960 0.001 0.000 0.303 352 G HA3 0.040 4.001 3.960 0.001 0.000 0.303 352 G C -1.523 173.305 174.900 -0.120 0.000 1.293 352 G CA -0.852 44.189 45.100 -0.098 0.000 0.964 352 G HN 0.678 nan 8.290 nan 0.000 0.531 353 K N 0.164 120.506 120.400 -0.096 0.000 2.297 353 K HA 0.545 4.865 4.320 0.001 0.000 0.286 353 K C 0.276 176.844 176.600 -0.052 0.000 1.053 353 K CA -0.519 55.709 56.287 -0.098 0.000 0.940 353 K CB 0.292 32.754 32.500 -0.063 0.000 1.019 353 K HN 0.358 nan 8.250 nan 0.000 0.475 354 I N 5.243 125.782 120.570 -0.052 0.000 2.363 354 I HA -0.022 4.148 4.170 0.001 0.000 0.292 354 I C 1.423 177.567 176.117 0.045 0.000 1.075 354 I CA -0.133 61.174 61.300 0.011 0.000 1.333 354 I CB 1.143 39.153 38.000 0.016 0.000 1.415 354 I HN 0.839 nan 8.210 nan 0.000 0.502 355 T N 2.842 117.430 114.554 0.057 0.000 3.051 355 T HA 0.122 4.472 4.350 0.001 0.000 0.255 355 T C 0.800 175.555 174.700 0.091 0.000 1.085 355 T CA 0.051 62.188 62.100 0.062 0.000 1.109 355 T CB 0.244 69.136 68.868 0.041 0.000 0.921 355 T HN 0.542 nan 8.240 nan 0.000 0.488 356 R N -0.384 120.186 120.500 0.118 0.000 2.584 356 R HA 0.614 4.954 4.340 0.001 0.000 0.276 356 R C -2.390 174.050 176.300 0.233 0.000 1.046 356 R CA -1.013 55.171 56.100 0.140 0.000 0.906 356 R CB 1.739 32.087 30.300 0.079 0.000 1.215 356 R HN 0.282 nan 8.270 nan 0.000 0.449 357 F N 3.123 123.119 119.950 0.076 0.000 2.574 357 F HA 0.452 4.980 4.527 0.001 0.000 0.313 357 F C -1.671 174.194 175.800 0.109 0.000 1.130 357 F CA -0.554 57.491 58.000 0.075 0.000 0.936 357 F CB 1.837 40.891 39.000 0.089 0.000 1.219 357 F HN 0.731 nan 8.300 nan 0.000 0.445 358 H N 4.043 122.483 119.070 -1.050 0.000 2.966 358 H HA 0.714 5.270 4.556 0.000 0.000 0.347 358 H C -1.429 173.178 175.328 -1.202 0.000 1.048 358 H CA -0.255 55.230 56.048 -0.938 0.000 1.295 358 H CB 1.745 31.250 29.762 -0.428 0.000 1.744 358 H HN 0.906 nan 8.280 nan 0.000 0.513 359 A N 5.831 127.745 122.820 -1.510 0.000 2.316 359 A HA 0.510 4.831 4.320 0.001 0.000 0.284 359 A C -2.353 174.748 177.584 -0.806 0.000 1.115 359 A CA -1.463 49.855 52.037 -1.197 0.000 0.812 359 A CB 0.014 18.452 19.000 -0.936 0.000 1.064 359 A HN 0.615 nan 8.150 nan 0.000 0.489 360 P HA 0.442 nan 4.420 nan 0.000 0.274 360 P C 0.131 177.325 177.300 -0.176 0.000 1.231 360 P CA 0.153 63.085 63.100 -0.280 0.000 0.790 360 P CB 1.458 33.045 31.700 -0.189 0.000 0.951 361 G N -0.949 107.805 108.800 -0.076 0.000 3.105 361 G HA2 0.758 4.719 3.960 0.001 0.000 0.277 361 G HA3 0.758 4.719 3.960 0.001 0.000 0.277 361 G C -0.476 174.450 174.900 0.044 0.000 1.375 361 G CA -0.620 44.475 45.100 -0.009 0.000 0.962 361 G HN 0.819 nan 8.290 nan 0.000 0.541 362 G N -2.014 106.835 108.800 0.080 0.000 2.479 362 G HA2 0.377 4.337 3.960 0.001 0.000 0.686 362 G HA3 0.377 4.337 3.960 0.001 0.000 0.686 362 G C -0.755 174.273 174.900 0.212 0.000 1.295 362 G CA -0.452 44.724 45.100 0.126 0.000 0.922 362 G HN 1.365 nan 8.290 nan 0.000 0.582 363 F N 2.078 122.059 119.950 0.052 0.000 2.578 363 F HA 0.453 4.981 4.527 0.001 0.000 0.381 363 F C 1.642 177.501 175.800 0.098 0.000 1.069 363 F CA 0.872 58.913 58.000 0.068 0.000 1.231 363 F CB 0.563 39.601 39.000 0.063 0.000 1.086 363 F HN 2.211 nan 8.300 nan 0.000 0.564 364 G N 3.844 112.680 108.800 0.060 0.000 2.162 364 G HA2 -0.188 3.772 3.960 0.001 0.000 0.260 364 G HA3 -0.188 3.772 3.960 0.001 0.000 0.260 364 G C -0.451 174.501 174.900 0.085 0.000 0.976 364 G CA 0.156 45.243 45.100 -0.023 0.000 0.655 364 G HN 0.779 nan 8.290 nan 0.000 0.533 365 V N 0.954 120.936 119.914 0.114 0.000 2.370 365 V HA 0.665 4.786 4.120 0.001 0.000 0.279 365 V C 0.556 176.736 176.094 0.144 0.000 1.029 365 V CA -0.546 61.828 62.300 0.123 0.000 0.870 365 V CB 1.561 33.447 31.823 0.106 0.000 0.984 365 V HN 0.474 nan 8.190 nan 0.000 0.451 366 R N 5.087 125.683 120.500 0.159 0.000 2.480 366 R HA 0.370 4.710 4.340 0.001 0.000 0.306 366 R C -1.478 174.974 176.300 0.253 0.000 0.958 366 R CA -0.604 55.596 56.100 0.166 0.000 0.861 366 R CB 1.516 31.876 30.300 0.100 0.000 1.171 366 R HN 0.836 nan 8.270 nan 0.000 0.445 367 W N 6.230 127.557 121.300 0.045 0.000 2.471 367 W HA 0.351 5.012 4.660 0.001 0.000 0.318 367 W C -1.343 175.210 176.519 0.057 0.000 1.034 367 W CA -0.610 56.769 57.345 0.057 0.000 1.224 367 W CB 1.807 31.308 29.460 0.069 0.000 1.335 367 W HN 0.534 nan 8.180 nan 0.000 0.452 368 E N 4.756 124.601 120.200 -0.592 0.000 2.255 368 E HA 0.285 4.636 4.350 0.001 0.000 0.245 368 E C -1.121 175.005 176.600 -0.790 0.000 0.909 368 E CA -0.176 55.917 56.400 -0.512 0.000 0.747 368 E CB 1.836 31.376 29.700 -0.267 0.000 1.215 368 E HN 0.330 nan 8.360 nan 0.000 0.424 369 S N 1.447 116.721 115.700 -0.709 0.000 2.558 369 S HA 0.145 4.615 4.470 0.001 0.000 0.277 369 S C 0.258 174.746 174.600 -0.187 0.000 1.143 369 S CA -0.652 57.245 58.200 -0.504 0.000 0.865 369 S CB 0.530 63.254 63.200 -0.793 0.000 1.102 369 S HN 0.600 nan 8.310 nan 0.000 0.454 370 H N 3.566 122.509 119.070 -0.211 0.000 2.551 370 H HA 0.259 4.815 4.556 0.001 0.000 0.266 370 H C 1.032 176.210 175.328 -0.250 0.000 0.977 370 H CA 0.266 56.208 56.048 -0.177 0.000 1.163 370 H CB -0.763 28.881 29.762 -0.197 0.000 1.381 370 H HN 0.670 nan 8.280 nan 0.000 0.581 371 I N -0.295 119.863 120.570 -0.686 0.000 2.779 371 I HA 0.359 4.530 4.170 0.001 0.000 0.285 371 I C -0.617 175.198 176.117 -0.503 0.000 1.134 371 I CA -0.931 59.932 61.300 -0.729 0.000 1.398 371 I CB 0.635 38.248 38.000 -0.645 0.000 1.404 371 I HN 0.059 nan 8.210 nan 0.000 0.587 372 Y N 2.610 122.658 120.300 -0.421 0.000 2.656 372 Y HA 0.731 5.282 4.550 0.001 0.000 0.334 372 Y C -0.617 175.305 175.900 0.037 0.000 1.179 372 Y CA -1.513 56.483 58.100 -0.173 0.000 1.050 372 Y CB 0.497 38.944 38.460 -0.022 0.000 1.308 372 Y HN 0.837 nan 8.280 nan 0.000 0.456 373 A N 1.319 124.369 122.820 0.382 0.000 2.524 373 A HA 0.458 4.778 4.320 0.001 0.000 0.250 373 A C 1.383 179.133 177.584 0.276 0.000 1.078 373 A CA 1.012 53.225 52.037 0.294 0.000 0.761 373 A CB -1.251 17.926 19.000 0.294 0.000 1.012 373 A HN 2.288 nan 8.150 nan 0.000 0.500 374 G N 0.774 109.658 108.800 0.140 0.000 2.213 374 G HA2 -0.256 3.704 3.960 0.001 0.000 0.236 374 G HA3 -0.256 3.704 3.960 0.001 0.000 0.236 374 G C 0.151 175.058 174.900 0.011 0.000 0.991 374 G CA 0.387 45.558 45.100 0.119 0.000 0.629 374 G HN 1.564 nan 8.290 nan 0.000 0.517 375 Y N 2.725 122.801 120.300 -0.373 0.000 2.359 375 Y HA 0.572 5.122 4.550 0.000 0.000 0.330 375 Y C 0.388 176.135 175.900 -0.256 0.000 1.143 375 Y CA 0.506 58.262 58.100 -0.574 0.000 1.318 375 Y CB 1.103 38.845 38.460 -1.197 0.000 1.234 375 Y HN 0.052 nan 8.280 nan 0.000 0.522 376 T N 6.738 120.750 114.554 -0.903 0.000 2.733 376 T HA 0.299 4.649 4.350 0.001 0.000 0.294 376 T C -0.685 173.416 174.700 -0.999 0.000 0.956 376 T CA -0.585 61.101 62.100 -0.689 0.000 0.987 376 T CB 0.341 69.003 68.868 -0.345 0.000 0.920 376 T HN 0.479 nan 8.240 nan 0.000 0.470 377 V N 8.266 127.854 119.914 -0.543 0.000 2.446 377 V HA 0.180 4.300 4.120 0.001 0.000 0.276 377 V C -1.760 174.261 176.094 -0.121 0.000 1.030 377 V CA -1.433 60.747 62.300 -0.199 0.000 1.033 377 V CB -0.074 31.741 31.823 -0.013 0.000 0.993 377 V HN 0.692 nan 8.190 nan 0.000 0.477 378 P HA 0.291 nan 4.420 nan 0.000 0.277 378 P C -2.155 175.027 177.300 -0.196 0.000 1.240 378 P CA -2.055 61.014 63.100 -0.051 0.000 0.798 378 P CB 0.469 32.310 31.700 0.237 0.000 0.979 379 P HA -0.056 nan 4.420 nan 0.000 0.237 379 P C 0.669 177.656 177.300 -0.521 0.000 1.178 379 P CA 1.230 64.027 63.100 -0.505 0.000 0.766 379 P CB -0.227 31.132 31.700 -0.568 0.000 0.876 380 Y N -1.914 118.169 120.300 -0.362 0.000 2.519 380 Y HA 0.062 4.612 4.550 0.001 0.000 0.287 380 Y C 1.227 176.768 175.900 -0.599 0.000 1.128 380 Y CA 0.119 57.852 58.100 -0.612 0.000 1.282 380 Y CB -0.462 37.410 38.460 -0.979 0.000 1.027 380 Y HN -0.058 nan 8.280 nan 0.000 0.551 381 Y N -0.834 119.597 120.300 0.219 0.000 2.772 381 Y HA 0.316 4.866 4.550 0.001 0.000 0.324 381 Y C 0.003 175.969 175.900 0.109 0.000 1.169 381 Y CA -2.023 56.193 58.100 0.193 0.000 1.198 381 Y CB 0.191 38.796 38.460 0.243 0.000 1.402 381 Y HN -0.325 nan 8.280 nan 0.000 0.577 382 D N -0.249 120.314 120.400 0.272 0.000 2.378 382 D HA 0.037 4.678 4.640 0.001 0.000 0.238 382 D C 0.942 177.329 176.300 0.146 0.000 1.180 382 D CA 0.648 54.735 54.000 0.146 0.000 0.895 382 D CB 0.892 41.756 40.800 0.106 0.000 1.192 382 D HN 0.545 nan 8.370 nan 0.000 0.438 383 S N 2.292 118.054 115.700 0.103 0.000 2.453 383 S HA -0.108 4.362 4.470 0.001 0.000 0.231 383 S C 1.100 175.769 174.600 0.114 0.000 1.005 383 S CA 0.091 58.352 58.200 0.102 0.000 0.949 383 S CB -0.156 63.095 63.200 0.085 0.000 0.774 383 S HN 0.553 nan 8.310 nan 0.000 0.510 384 M N 2.618 122.285 119.600 0.112 0.000 2.184 384 M HA 0.293 4.773 4.480 0.001 0.000 0.351 384 M C 0.577 176.968 176.300 0.152 0.000 1.395 384 M CA -0.112 55.252 55.300 0.107 0.000 1.117 384 M CB 0.527 33.175 32.600 0.080 0.000 1.708 384 M HN 0.488 nan 8.290 nan 0.000 0.468 385 I N 1.257 121.905 120.570 0.129 0.000 4.181 385 I HA 0.571 4.742 4.170 0.001 0.000 0.331 385 I C 0.541 176.653 176.117 -0.007 0.000 1.312 385 I CA -0.263 61.113 61.300 0.127 0.000 1.146 385 I CB 0.479 38.518 38.000 0.065 0.000 1.074 385 I HN 0.629 nan 8.210 nan 0.000 0.402 386 G N 1.174 109.952 108.800 -0.037 0.000 2.576 386 G HA2 0.558 4.519 3.960 0.001 0.000 0.290 386 G HA3 0.558 4.519 3.960 0.001 0.000 0.290 386 G C -1.939 172.836 174.900 -0.208 0.000 1.442 386 G CA -0.859 44.074 45.100 -0.277 0.000 0.792 386 G HN 0.067 nan 8.290 nan 0.000 0.491 387 K N -0.060 120.115 120.400 -0.376 0.000 2.507 387 K HA 0.527 4.847 4.320 0.001 0.000 0.251 387 K C -1.638 174.912 176.600 -0.084 0.000 0.943 387 K CA -0.820 55.376 56.287 -0.152 0.000 0.794 387 K CB 2.906 35.329 32.500 -0.127 0.000 1.188 387 K HN 0.315 nan 8.250 nan 0.000 0.428 388 L N 4.355 125.674 121.223 0.160 0.000 2.287 388 L HA 0.528 4.868 4.340 0.001 0.000 0.287 388 L C -1.450 175.520 176.870 0.167 0.000 1.022 388 L CA -0.498 54.528 54.840 0.309 0.000 0.814 388 L CB 0.848 43.141 42.059 0.390 0.000 1.217 388 L HN 0.543 nan 8.230 nan 0.000 0.420 389 I N 4.902 125.563 120.570 0.152 0.000 2.436 389 I HA 0.432 4.602 4.170 0.001 0.000 0.289 389 I C -0.821 175.373 176.117 0.128 0.000 1.010 389 I CA -0.049 61.316 61.300 0.107 0.000 1.098 389 I CB 1.733 39.768 38.000 0.058 0.000 1.266 389 I HN 0.498 nan 8.210 nan 0.000 0.434 390 C N 5.240 124.616 119.300 0.126 0.000 2.408 390 C HA 0.556 5.016 4.460 0.001 0.000 0.321 390 C C -0.616 174.456 174.990 0.136 0.000 1.245 390 C CA -0.830 58.260 59.018 0.120 0.000 1.523 390 C CB 1.021 28.818 27.740 0.095 0.000 2.178 390 C HN 0.689 nan 8.230 nan 0.000 0.488 391 Y N 1.582 121.874 120.300 -0.013 0.000 2.468 391 Y HA 0.782 5.332 4.550 0.001 0.000 0.342 391 Y C 0.144 175.991 175.900 -0.088 0.000 1.021 391 Y CA 0.066 58.145 58.100 -0.034 0.000 1.079 391 Y CB 1.589 40.015 38.460 -0.056 0.000 1.226 391 Y HN 0.826 nan 8.280 nan 0.000 0.460 392 G N 3.288 111.518 108.800 -0.950 0.000 2.695 392 G HA2 0.228 4.189 3.960 0.001 0.000 0.290 392 G HA3 0.228 4.189 3.960 0.001 0.000 0.290 392 G C -0.469 173.901 174.900 -0.883 0.000 1.410 392 G CA -0.598 44.065 45.100 -0.728 0.000 0.844 392 G HN 0.651 nan 8.290 nan 0.000 0.478 393 E N -0.667 119.281 120.200 -0.420 0.000 2.338 393 E HA -0.072 4.278 4.350 0.001 0.000 0.197 393 E C 0.381 176.879 176.600 -0.169 0.000 1.007 393 E CA 1.027 57.295 56.400 -0.220 0.000 0.849 393 E CB -0.192 29.469 29.700 -0.066 0.000 0.774 393 E HN 0.518 nan 8.360 nan 0.000 0.506 394 N N -0.943 117.642 118.700 -0.192 0.000 2.647 394 N HA 0.172 4.913 4.740 0.001 0.000 0.266 394 N C 0.224 175.603 175.510 -0.218 0.000 1.373 394 N CA -0.864 52.092 53.050 -0.157 0.000 0.807 394 N CB 1.169 39.579 38.487 -0.129 0.000 1.513 394 N HN -0.179 nan 8.380 nan 0.000 0.505 395 R N -0.525 119.761 120.500 -0.357 0.000 2.091 395 R HA -0.144 4.196 4.340 0.001 0.000 0.238 395 R C 0.169 176.272 176.300 -0.329 0.000 1.136 395 R CA 1.917 57.644 56.100 -0.621 0.000 0.959 395 R CB -0.404 29.316 30.300 -0.966 0.000 0.856 395 R HN 0.635 nan 8.270 nan 0.000 0.437 396 D N -0.274 119.979 120.400 -0.245 0.000 2.117 396 D HA -0.131 4.509 4.640 0.001 0.000 0.197 396 D C 1.900 178.134 176.300 -0.110 0.000 0.987 396 D CA 1.166 55.071 54.000 -0.158 0.000 0.829 396 D CB -0.109 40.616 40.800 -0.126 0.000 0.961 396 D HN 0.090 nan 8.370 nan 0.000 0.460 397 V N 1.265 121.106 119.914 -0.121 0.000 2.307 397 V HA -0.232 3.888 4.120 0.001 0.000 0.245 397 V C 2.530 178.568 176.094 -0.093 0.000 1.045 397 V CA 1.751 63.990 62.300 -0.102 0.000 1.024 397 V CB -0.847 30.899 31.823 -0.128 0.000 0.651 397 V HN 0.185 nan 8.190 nan 0.000 0.449 398 A N 0.027 122.777 122.820 -0.118 0.000 1.892 398 A HA -0.239 4.081 4.320 0.001 0.000 0.218 398 A C 2.187 179.780 177.584 0.014 0.000 1.188 398 A CA 2.278 54.283 52.037 -0.054 0.000 0.631 398 A CB -0.627 18.368 19.000 -0.009 0.000 0.822 398 A HN 0.521 nan 8.150 nan 0.000 0.447 399 I N -0.509 120.067 120.570 0.009 0.000 2.252 399 I HA -0.263 3.907 4.170 0.001 0.000 0.245 399 I C 2.976 179.128 176.117 0.057 0.000 1.102 399 I CA 0.976 62.321 61.300 0.074 0.000 1.385 399 I CB -0.369 37.667 38.000 0.061 0.000 1.064 399 I HN 0.377 nan 8.210 nan 0.000 0.414 400 A N 0.913 123.743 122.820 0.017 0.000 1.902 400 A HA -0.211 4.109 4.320 0.001 0.000 0.217 400 A C 2.389 179.989 177.584 0.026 0.000 1.181 400 A CA 1.535 53.583 52.037 0.019 0.000 0.623 400 A CB -0.562 18.438 19.000 0.000 0.000 0.818 400 A HN 0.307 nan 8.150 nan 0.000 0.443 401 R N -1.856 118.655 120.500 0.019 0.000 2.096 401 R HA -0.111 4.230 4.340 0.001 0.000 0.235 401 R C 2.199 178.527 176.300 0.047 0.000 1.127 401 R CA 1.642 57.760 56.100 0.029 0.000 0.968 401 R CB -0.356 29.953 30.300 0.016 0.000 0.861 401 R HN 0.564 nan 8.270 nan 0.000 0.440 402 M N 1.362 120.998 119.600 0.061 0.000 2.117 402 M HA -0.147 4.333 4.480 0.001 0.000 0.262 402 M C 1.598 177.936 176.300 0.063 0.000 1.065 402 M CA 1.799 57.144 55.300 0.076 0.000 1.114 402 M CB 0.015 32.676 32.600 0.101 0.000 1.361 402 M HN -0.122 nan 8.290 nan 0.000 0.408 403 K N -0.221 120.215 120.400 0.060 0.000 2.063 403 K HA -0.168 4.153 4.320 0.001 0.000 0.208 403 K C 1.839 178.460 176.600 0.034 0.000 1.048 403 K CA 2.059 58.374 56.287 0.048 0.000 0.928 403 K CB -0.496 32.033 32.500 0.048 0.000 0.713 403 K HN 0.590 nan 8.250 nan 0.000 0.442 404 N N 0.342 119.062 118.700 0.032 0.000 2.106 404 N HA -0.150 4.590 4.740 0.001 0.000 0.188 404 N C 1.935 177.455 175.510 0.016 0.000 1.029 404 N CA 0.831 53.895 53.050 0.023 0.000 0.848 404 N CB -0.136 38.367 38.487 0.027 0.000 1.007 404 N HN 0.174 nan 8.380 nan 0.000 0.423 405 A N 1.448 124.282 122.820 0.023 0.000 1.902 405 A HA -0.105 4.215 4.320 0.001 0.000 0.217 405 A C 2.165 179.744 177.584 -0.010 0.000 1.181 405 A CA 1.094 53.135 52.037 0.007 0.000 0.623 405 A CB -0.767 18.255 19.000 0.037 0.000 0.818 405 A HN 0.183 nan 8.150 nan 0.000 0.443 406 L N -0.730 120.503 121.223 0.016 0.000 2.083 406 L HA -0.214 4.126 4.340 0.001 0.000 0.209 406 L C 2.811 179.680 176.870 -0.003 0.000 1.083 406 L CA 1.089 55.938 54.840 0.016 0.000 0.752 406 L CB -0.409 41.671 42.059 0.034 0.000 0.899 406 L HN 0.398 nan 8.230 nan 0.000 0.433 407 Q N -0.137 119.662 119.800 -0.002 0.000 2.167 407 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 407 Q C 1.958 177.944 176.000 -0.023 0.000 0.970 407 Q CA 1.224 57.023 55.803 -0.008 0.000 0.855 407 Q CB -0.051 28.686 28.738 -0.001 0.000 0.911 407 Q HN 0.595 nan 8.270 nan 0.000 0.438 408 E N 0.207 120.388 120.200 -0.032 0.000 2.216 408 E HA -0.064 4.287 4.350 0.001 0.000 0.192 408 E C 0.206 176.758 176.600 -0.081 0.000 0.988 408 E CA -0.245 56.130 56.400 -0.041 0.000 0.834 408 E CB 0.139 29.817 29.700 -0.037 0.000 0.772 408 E HN 0.032 nan 8.360 nan 0.000 0.479 409 L N 1.961 123.110 121.223 -0.123 0.000 2.477 409 L HA 0.116 4.457 4.340 0.001 0.000 0.272 409 L C -0.598 176.204 176.870 -0.113 0.000 1.157 409 L CA 0.720 55.441 54.840 -0.199 0.000 0.889 409 L CB 0.214 42.173 42.059 -0.166 0.000 1.158 409 L HN -0.074 nan 8.230 nan 0.000 0.473 410 I N 6.971 127.453 120.570 -0.146 0.000 2.389 410 I HA 0.390 4.560 4.170 0.001 0.000 0.288 410 I C -0.586 175.567 176.117 0.060 0.000 0.999 410 I CA -0.315 60.958 61.300 -0.045 0.000 1.129 410 I CB 1.306 39.278 38.000 -0.047 0.000 1.288 410 I HN 0.486 nan 8.210 nan 0.000 0.444 411 I N 5.433 126.078 120.570 0.125 0.000 2.517 411 I HA 0.302 4.472 4.170 0.001 0.000 0.280 411 I C -1.254 174.935 176.117 0.119 0.000 1.061 411 I CA -0.516 60.910 61.300 0.209 0.000 1.091 411 I CB 1.391 39.528 38.000 0.228 0.000 1.205 411 I HN 0.412 nan 8.210 nan 0.000 0.459 412 D N 3.709 124.174 120.400 0.108 0.000 2.228 412 D HA 0.656 5.297 4.640 0.001 0.000 0.247 412 D C 0.969 177.301 176.300 0.053 0.000 0.995 412 D CA 0.309 54.347 54.000 0.064 0.000 0.903 412 D CB 2.254 43.084 40.800 0.051 0.000 1.205 412 D HN 0.770 nan 8.370 nan 0.000 0.459 413 G N 0.247 109.065 108.800 0.030 0.000 2.259 413 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 413 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 413 G C 0.289 175.191 174.900 0.005 0.000 1.001 413 G CA 0.326 45.435 45.100 0.015 0.000 0.627 413 G HN 0.615 nan 8.290 nan 0.000 0.501 414 I N -2.709 117.870 120.570 0.014 0.000 2.969 414 I HA 0.816 4.986 4.170 0.001 0.000 0.307 414 I C -0.520 175.606 176.117 0.015 0.000 1.149 414 I CA -1.647 59.658 61.300 0.007 0.000 1.008 414 I CB 1.782 39.787 38.000 0.008 0.000 1.232 414 I HN -0.229 nan 8.210 nan 0.000 0.435 415 K N 2.436 122.840 120.400 0.006 0.000 2.185 415 K HA 0.507 4.827 4.320 0.001 0.000 0.271 415 K C -0.054 176.559 176.600 0.021 0.000 1.013 415 K CA -0.186 56.103 56.287 0.002 0.000 0.943 415 K CB 1.481 33.969 32.500 -0.020 0.000 0.998 415 K HN 0.956 nan 8.250 nan 0.000 0.468 416 T N -2.131 112.439 114.554 0.026 0.000 2.864 416 T HA 0.257 4.607 4.350 0.001 0.000 0.289 416 T C 0.532 175.254 174.700 0.037 0.000 1.082 416 T CA -0.904 61.227 62.100 0.051 0.000 1.009 416 T CB 0.962 69.879 68.868 0.083 0.000 1.234 416 T HN 0.471 nan 8.240 nan 0.000 0.526 417 N N 0.430 119.171 118.700 0.068 0.000 2.313 417 N HA 0.036 4.776 4.740 0.001 0.000 0.207 417 N C 1.295 176.843 175.510 0.063 0.000 1.141 417 N CA -0.154 52.937 53.050 0.069 0.000 0.830 417 N CB -0.548 38.020 38.487 0.134 0.000 1.008 417 N HN 0.381 nan 8.380 nan 0.000 0.481 418 V N 0.817 120.767 119.914 0.061 0.000 2.332 418 V HA -0.226 3.894 4.120 0.001 0.000 0.248 418 V C 1.639 177.753 176.094 0.034 0.000 1.055 418 V CA 1.955 64.290 62.300 0.058 0.000 1.038 418 V CB -0.429 31.430 31.823 0.060 0.000 0.651 418 V HN 0.256 nan 8.190 nan 0.000 0.450 419 D N -0.335 120.076 120.400 0.018 0.000 2.178 419 D HA -0.128 4.512 4.640 0.001 0.000 0.201 419 D C 1.914 178.219 176.300 0.008 0.000 0.980 419 D CA 0.956 54.960 54.000 0.006 0.000 0.842 419 D CB -0.186 40.608 40.800 -0.011 0.000 0.948 419 D HN 0.370 nan 8.370 nan 0.000 0.472 420 L N 0.952 122.184 121.223 0.016 0.000 2.027 420 L HA -0.152 4.188 4.340 0.001 0.000 0.206 420 L C 2.011 178.896 176.870 0.024 0.000 1.074 420 L CA 1.651 56.512 54.840 0.035 0.000 0.745 420 L CB -0.542 41.570 42.059 0.089 0.000 0.898 420 L HN -0.114 nan 8.230 nan 0.000 0.433 421 Q N -0.199 119.616 119.800 0.024 0.000 2.135 421 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 421 Q C 2.382 178.374 176.000 -0.012 0.000 0.981 421 Q CA 2.105 57.906 55.803 -0.003 0.000 0.856 421 Q CB -0.398 28.353 28.738 0.023 0.000 0.902 421 Q HN 0.617 nan 8.270 nan 0.000 0.425 422 I N 0.326 120.902 120.570 0.009 0.000 2.179 422 I HA -0.298 3.873 4.170 0.001 0.000 0.242 422 I C 2.533 178.658 176.117 0.014 0.000 1.088 422 I CA 1.179 62.487 61.300 0.014 0.000 1.357 422 I CB -0.194 37.816 38.000 0.017 0.000 1.051 422 I HN 0.148 nan 8.210 nan 0.000 0.409 423 R N 0.526 121.034 120.500 0.013 0.000 2.081 423 R HA -0.137 4.203 4.340 0.001 0.000 0.235 423 R C 2.302 178.614 176.300 0.020 0.000 1.131 423 R CA 1.450 57.564 56.100 0.022 0.000 0.960 423 R CB -0.341 29.974 30.300 0.024 0.000 0.856 423 R HN 0.359 nan 8.270 nan 0.000 0.436 424 I N 0.255 120.807 120.570 -0.029 0.000 2.252 424 I HA -0.264 3.907 4.170 0.001 0.000 0.245 424 I C 2.155 178.171 176.117 -0.170 0.000 1.102 424 I CA 0.975 62.206 61.300 -0.115 0.000 1.385 424 I CB -0.165 37.696 38.000 -0.231 0.000 1.064 424 I HN 0.155 nan 8.210 nan 0.000 0.414 425 M N 0.088 119.623 119.600 -0.108 0.000 2.296 425 M HA -0.123 4.358 4.480 0.001 0.000 0.265 425 M C 1.440 177.842 176.300 0.169 0.000 1.064 425 M CA 1.390 56.721 55.300 0.052 0.000 1.109 425 M CB -1.266 31.375 32.600 0.068 0.000 1.396 425 M HN 0.248 nan 8.290 nan 0.000 0.430 426 N N 0.669 119.432 118.700 0.106 0.000 2.398 426 N HA -0.027 4.714 4.740 0.001 0.000 0.188 426 N C 0.182 175.770 175.510 0.131 0.000 1.122 426 N CA 0.204 53.318 53.050 0.107 0.000 0.866 426 N CB 0.049 38.577 38.487 0.069 0.000 0.970 426 N HN 0.390 nan 8.380 nan 0.000 0.462 427 D N 1.246 121.751 120.400 0.175 0.000 2.348 427 D HA -0.001 4.639 4.640 0.001 0.000 0.253 427 D C 0.601 177.021 176.300 0.200 0.000 1.161 427 D CA 0.118 54.239 54.000 0.201 0.000 0.876 427 D CB 1.300 42.255 40.800 0.259 0.000 1.160 427 D HN 0.162 nan 8.370 nan 0.000 0.459 428 E N 2.861 123.146 120.200 0.143 0.000 2.106 428 E HA -0.159 4.191 4.350 0.001 0.000 0.192 428 E C 1.335 177.982 176.600 0.078 0.000 0.984 428 E CA 0.673 57.132 56.400 0.098 0.000 0.806 428 E CB 0.184 29.926 29.700 0.069 0.000 0.750 428 E HN 0.510 nan 8.360 nan 0.000 0.458 429 N N 0.568 119.302 118.700 0.056 0.000 2.216 429 N HA -0.130 4.610 4.740 0.001 0.000 0.183 429 N C 1.700 177.189 175.510 -0.034 0.000 1.017 429 N CA 0.734 53.749 53.050 -0.059 0.000 0.861 429 N CB -0.300 38.033 38.487 -0.256 0.000 0.986 429 N HN 0.143 nan 8.380 nan 0.000 0.428 430 F N 2.310 122.193 119.950 -0.112 0.000 2.134 430 F HA -0.155 4.373 4.527 0.001 0.000 0.299 430 F C 2.429 178.220 175.800 -0.015 0.000 1.097 430 F CA 1.334 59.300 58.000 -0.057 0.000 1.264 430 F CB -0.081 38.919 39.000 0.001 0.000 1.001 430 F HN -0.018 nan 8.300 nan 0.000 0.479 431 Q N -0.765 118.994 119.800 -0.068 0.000 2.135 431 Q HA -0.281 4.059 4.340 0.001 0.000 0.204 431 Q C 2.276 178.167 176.000 -0.182 0.000 0.981 431 Q CA 1.695 57.399 55.803 -0.165 0.000 0.856 431 Q CB -0.606 28.133 28.738 0.002 0.000 0.902 431 Q HN 0.600 nan 8.270 nan 0.000 0.425 432 H N -0.133 118.834 119.070 -0.171 0.000 2.357 432 H HA -0.017 4.539 4.556 0.001 0.000 0.301 432 H C 0.627 175.839 175.328 -0.194 0.000 1.082 432 H CA 1.562 57.520 56.048 -0.150 0.000 1.342 432 H CB 0.146 29.848 29.762 -0.100 0.000 1.389 432 H HN 0.273 nan 8.280 nan 0.000 0.511 433 G N -1.902 106.780 108.800 -0.198 0.000 2.663 433 G HA2 0.116 4.077 3.960 0.001 0.000 0.686 433 G HA3 0.116 4.077 3.960 0.001 0.000 0.686 433 G C 0.599 175.470 174.900 -0.048 0.000 1.246 433 G CA 0.225 45.182 45.100 -0.239 0.000 0.795 433 G HN 1.077 nan 8.290 nan 0.000 0.627 434 G N -1.170 107.614 108.800 -0.027 0.000 2.137 434 G HA2 0.190 4.150 3.960 0.001 0.000 0.237 434 G HA3 0.190 4.150 3.960 0.001 0.000 0.237 434 G C 0.916 175.848 174.900 0.053 0.000 1.002 434 G CA 1.306 46.430 45.100 0.041 0.000 0.702 434 G HN 2.792 nan 8.290 nan 0.000 0.515 435 T N -0.476 114.086 114.554 0.013 0.000 2.900 435 T HA 0.474 4.824 4.350 0.001 0.000 0.307 435 T C 0.797 175.539 174.700 0.071 0.000 1.065 435 T CA 0.214 62.295 62.100 -0.033 0.000 1.105 435 T CB 1.368 70.097 68.868 -0.232 0.000 0.979 435 T HN 0.943 nan 8.240 nan 0.000 0.544 436 N N 1.504 120.265 118.700 0.102 0.000 2.405 436 N HA 0.200 4.941 4.740 0.001 0.000 0.269 436 N C 1.229 176.781 175.510 0.071 0.000 1.249 436 N CA -0.911 52.193 53.050 0.090 0.000 0.974 436 N CB 0.006 38.544 38.487 0.086 0.000 1.204 436 N HN 0.812 nan 8.380 nan 0.000 0.565 437 I N -4.103 116.425 120.570 -0.071 0.000 2.916 437 I HA -0.047 4.124 4.170 0.001 0.000 0.267 437 I C 0.565 176.589 176.117 -0.156 0.000 1.263 437 I CA 1.046 62.271 61.300 -0.125 0.000 1.471 437 I CB -0.455 37.437 38.000 -0.179 0.000 1.089 437 I HN 0.404 nan 8.210 nan 0.000 0.468 438 H N -0.922 118.221 119.070 0.122 0.000 2.575 438 H HA 0.066 4.623 4.556 0.001 0.000 0.267 438 H C 1.516 176.897 175.328 0.089 0.000 0.966 438 H CA 0.398 56.498 56.048 0.087 0.000 1.165 438 H CB -0.164 29.648 29.762 0.084 0.000 1.433 438 H HN 0.451 nan 8.280 nan 0.000 0.544 439 Y N 1.695 122.066 120.300 0.119 0.000 2.145 439 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 439 Y C 2.386 178.326 175.900 0.068 0.000 1.145 439 Y CA 1.046 59.203 58.100 0.096 0.000 1.148 439 Y CB -0.356 38.160 38.460 0.094 0.000 0.981 439 Y HN 0.087 nan 8.280 nan 0.000 0.507 440 L N 0.904 122.157 121.223 0.049 0.000 2.012 440 L HA -0.226 4.114 4.340 0.001 0.000 0.210 440 L C 2.091 178.885 176.870 -0.125 0.000 1.073 440 L CA 2.205 57.015 54.840 -0.049 0.000 0.748 440 L CB -0.891 41.183 42.059 0.024 0.000 0.891 440 L HN 0.337 nan 8.230 nan 0.000 0.431 441 E N -0.572 119.580 120.200 -0.080 0.000 2.150 441 E HA -0.263 4.087 4.350 0.001 0.000 0.193 441 E C 2.044 178.589 176.600 -0.092 0.000 0.985 441 E CA 1.311 57.666 56.400 -0.076 0.000 0.814 441 E CB -0.091 29.575 29.700 -0.057 0.000 0.752 441 E HN 0.644 nan 8.360 nan 0.000 0.466 442 K N 1.496 121.819 120.400 -0.129 0.000 2.167 442 K HA -0.119 4.201 4.320 0.001 0.000 0.203 442 K C 2.067 178.544 176.600 -0.204 0.000 1.052 442 K CA 1.178 57.382 56.287 -0.139 0.000 0.956 442 K CB 0.004 32.443 32.500 -0.103 0.000 0.735 442 K HN -0.129 nan 8.250 nan 0.000 0.451 443 K N 0.490 120.673 120.400 -0.363 0.000 2.057 443 K HA -0.117 4.203 4.320 0.001 0.000 0.207 443 K C 1.741 178.266 176.600 -0.125 0.000 1.049 443 K CA 1.098 57.206 56.287 -0.298 0.000 0.931 443 K CB 0.015 32.268 32.500 -0.410 0.000 0.714 443 K HN 0.125 nan 8.250 nan 0.000 0.440 444 L N 0.383 121.553 121.223 -0.090 0.000 2.313 444 L HA 0.054 4.394 4.340 0.001 0.000 0.214 444 L C 2.246 179.112 176.870 -0.008 0.000 1.119 444 L CA 1.569 56.402 54.840 -0.012 0.000 0.809 444 L CB -0.716 41.367 42.059 0.040 0.000 0.933 444 L HN 0.343 nan 8.230 nan 0.000 0.449 445 G N -0.896 107.884 108.800 -0.033 0.000 2.425 445 G HA2 0.348 4.308 3.960 0.001 0.000 0.213 445 G HA3 0.348 4.308 3.960 0.001 0.000 0.213 445 G C 0.379 175.266 174.900 -0.022 0.000 1.201 445 G CA 1.349 46.435 45.100 -0.023 0.000 0.799 445 G HN 0.381 nan 8.290 nan 0.000 0.534 446 L N 0.000 121.203 121.223 -0.033 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