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 3g8d_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 TRIQVAHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKL 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 55.300 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 2.321 123.545 121.223 0.003 0.000 2.499 2 L HA 0.011 4.356 4.340 0.009 0.000 0.273 2 L C 1.273 178.150 176.870 0.012 0.000 1.195 2 L CA 0.167 55.012 54.840 0.009 0.000 0.882 2 L CB 0.086 42.150 42.059 0.008 0.000 1.133 2 L HN 0.759 nan 8.230 nan 0.000 0.483 3 D N 2.376 122.786 120.400 0.017 0.000 2.117 3 D HA -0.099 4.547 4.640 0.009 0.000 0.198 3 D C 0.518 176.828 176.300 0.018 0.000 0.982 3 D CA 1.431 55.441 54.000 0.017 0.000 0.828 3 D CB 0.400 41.212 40.800 0.020 0.000 0.967 3 D HN 0.476 nan 8.370 nan 0.000 0.464 4 K N -0.359 120.055 120.400 0.024 0.000 2.561 4 K HA 0.341 4.666 4.320 0.009 0.000 0.254 4 K C -1.593 175.021 176.600 0.023 0.000 0.942 4 K CA -0.804 55.496 56.287 0.022 0.000 0.818 4 K CB 1.170 33.686 32.500 0.026 0.000 1.306 4 K HN 0.172 nan 8.250 nan 0.000 0.435 5 I N 0.165 120.742 120.570 0.012 0.000 2.785 5 I HA 0.568 4.743 4.170 0.009 0.000 0.302 5 I C -1.040 175.073 176.117 -0.008 0.000 1.069 5 I CA -1.113 60.190 61.300 0.005 0.000 1.045 5 I CB 2.181 40.188 38.000 0.012 0.000 1.236 5 I HN 0.178 nan 8.210 nan 0.000 0.429 6 V N 5.487 125.385 119.914 -0.027 0.000 2.432 6 V HA 0.330 4.455 4.120 0.009 0.000 0.275 6 V C 0.303 176.398 176.094 0.002 0.000 1.043 6 V CA -0.299 61.986 62.300 -0.025 0.000 0.925 6 V CB 1.262 33.046 31.823 -0.066 0.000 0.985 6 V HN 0.499 nan 8.190 nan 0.000 0.466 7 I N 4.734 125.307 120.570 0.005 0.000 2.269 7 I HA 0.309 4.484 4.170 0.009 0.000 0.293 7 I C 0.934 177.038 176.117 -0.021 0.000 1.106 7 I CA -0.044 61.238 61.300 -0.029 0.000 1.248 7 I CB 0.964 38.923 38.000 -0.068 0.000 1.444 7 I HN 0.681 nan 8.210 nan 0.000 0.497 8 A N 6.147 128.965 122.820 -0.003 0.000 3.118 8 A HA 0.335 4.660 4.320 0.009 0.000 0.256 8 A C 0.173 177.704 177.584 -0.089 0.000 1.667 8 A CA 0.035 52.074 52.037 0.003 0.000 1.338 8 A CB -0.568 18.487 19.000 0.091 0.000 1.127 8 A HN 0.775 nan 8.150 nan 0.000 0.634 9 N N 0.064 118.654 118.700 -0.184 0.000 3.441 9 N HA 0.409 5.154 4.740 0.009 0.000 0.313 9 N C -0.996 174.181 175.510 -0.555 0.000 1.526 9 N CA -0.362 52.440 53.050 -0.413 0.000 0.871 9 N CB 1.203 39.485 38.487 -0.341 0.000 1.779 9 N HN 0.647 nan 8.380 nan 0.000 0.529 10 R N -0.937 119.159 120.500 -0.672 0.000 2.870 10 R HA 0.711 5.056 4.340 0.009 0.000 0.262 10 R C 0.540 176.490 176.300 -0.583 0.000 1.112 10 R CA -0.064 55.657 56.100 -0.632 0.000 0.976 10 R CB 0.174 29.920 30.300 -0.923 0.000 1.261 10 R HN 0.691 nan 8.270 nan 0.000 0.453 11 G N 1.005 109.443 108.800 -0.603 0.000 2.566 11 G HA2 -0.461 3.504 3.960 0.009 0.000 0.280 11 G HA3 -0.461 3.504 3.960 0.009 0.000 0.280 11 G C 0.660 175.144 174.900 -0.693 0.000 1.225 11 G CA 1.047 45.555 45.100 -0.987 0.000 0.966 11 G HN 1.006 nan 8.290 nan 0.000 0.560 12 E N -0.297 119.697 120.200 -0.344 0.000 2.106 12 E HA 0.067 4.422 4.350 0.009 0.000 0.192 12 E C 2.469 178.960 176.600 -0.182 0.000 0.984 12 E CA 2.000 58.346 56.400 -0.089 0.000 0.806 12 E CB -0.168 29.544 29.700 0.019 0.000 0.750 12 E HN 0.766 nan 8.360 nan 0.000 0.458 13 I N 0.829 121.240 120.570 -0.265 0.000 2.394 13 I HA -0.008 4.168 4.170 0.009 0.000 0.251 13 I C 2.188 178.051 176.117 -0.424 0.000 1.136 13 I CA 1.172 62.266 61.300 -0.344 0.000 1.425 13 I CB -0.622 36.947 38.000 -0.719 0.000 1.079 13 I HN 0.239 nan 8.210 nan 0.000 0.425 14 A N -0.017 122.475 122.820 -0.546 0.000 1.898 14 A HA -0.174 4.152 4.320 0.009 0.000 0.216 14 A C 2.208 179.475 177.584 -0.529 0.000 1.181 14 A CA 1.762 53.370 52.037 -0.716 0.000 0.620 14 A CB -1.034 17.177 19.000 -1.315 0.000 0.819 14 A HN 0.462 nan 8.150 nan 0.000 0.442 15 L N -0.171 120.835 121.223 -0.362 0.000 2.046 15 L HA -0.101 4.244 4.340 0.009 0.000 0.208 15 L C 2.395 179.198 176.870 -0.112 0.000 1.077 15 L CA 2.424 57.187 54.840 -0.128 0.000 0.747 15 L CB -0.681 41.346 42.059 -0.053 0.000 0.896 15 L HN 0.425 nan 8.230 nan 0.000 0.432 16 R N 0.050 120.470 120.500 -0.133 0.000 2.083 16 R HA -0.157 4.188 4.340 0.009 0.000 0.237 16 R C 2.137 178.370 176.300 -0.112 0.000 1.137 16 R CA 2.269 58.321 56.100 -0.081 0.000 0.951 16 R CB -0.789 29.495 30.300 -0.025 0.000 0.851 16 R HN 0.520 nan 8.270 nan 0.000 0.434 17 I N 0.202 120.644 120.570 -0.212 0.000 2.252 17 I HA -0.217 3.958 4.170 0.009 0.000 0.245 17 I C 2.320 178.352 176.117 -0.141 0.000 1.102 17 I CA 1.034 62.184 61.300 -0.249 0.000 1.385 17 I CB -0.313 37.413 38.000 -0.457 0.000 1.064 17 I HN 0.230 nan 8.210 nan 0.000 0.414 18 L N 0.917 122.072 121.223 -0.114 0.000 2.012 18 L HA -0.255 4.090 4.340 0.009 0.000 0.210 18 L C 2.809 179.663 176.870 -0.027 0.000 1.073 18 L CA 1.732 56.547 54.840 -0.041 0.000 0.748 18 L CB -0.315 41.751 42.059 0.011 0.000 0.891 18 L HN 0.104 nan 8.230 nan 0.000 0.431 19 R N -0.336 120.146 120.500 -0.029 0.000 2.081 19 R HA -0.152 4.193 4.340 0.009 0.000 0.235 19 R C 2.330 178.623 176.300 -0.012 0.000 1.131 19 R CA 1.324 57.416 56.100 -0.013 0.000 0.960 19 R CB -0.637 29.659 30.300 -0.006 0.000 0.856 19 R HN 0.574 nan 8.270 nan 0.000 0.436 20 A N 0.640 123.447 122.820 -0.022 0.000 1.902 20 A HA -0.179 4.146 4.320 0.009 0.000 0.217 20 A C 2.429 180.006 177.584 -0.011 0.000 1.181 20 A CA 1.422 53.450 52.037 -0.015 0.000 0.623 20 A CB -0.791 18.195 19.000 -0.023 0.000 0.818 20 A HN 0.442 nan 8.150 nan 0.000 0.443 21 C N -0.615 118.675 119.300 -0.017 0.000 2.432 21 C HA -0.090 4.376 4.460 0.009 0.000 0.277 21 C C 2.713 177.702 174.990 -0.003 0.000 1.249 21 C CA 1.286 60.298 59.018 -0.008 0.000 1.725 21 C CB -1.029 26.704 27.740 -0.011 0.000 2.028 21 C HN 0.608 nan 8.230 nan 0.000 0.477 22 K N 0.478 120.876 120.400 -0.003 0.000 2.074 22 K HA -0.229 4.096 4.320 0.009 0.000 0.209 22 K C 2.085 178.686 176.600 0.002 0.000 1.048 22 K CA 1.557 57.844 56.287 0.000 0.000 0.926 22 K CB -0.329 32.172 32.500 0.001 0.000 0.713 22 K HN 0.595 nan 8.250 nan 0.000 0.444 23 E N 0.800 121.001 120.200 0.002 0.000 2.110 23 E HA -0.153 4.202 4.350 0.009 0.000 0.193 23 E C 1.721 178.323 176.600 0.003 0.000 0.988 23 E CA 0.827 57.230 56.400 0.004 0.000 0.804 23 E CB 0.105 29.809 29.700 0.005 0.000 0.745 23 E HN 0.246 nan 8.360 nan 0.000 0.458 24 L N -0.731 120.493 121.223 0.002 0.000 2.591 24 L HA 0.149 4.495 4.340 0.009 0.000 0.228 24 L C 1.306 178.177 176.870 0.003 0.000 1.133 24 L CA 0.431 55.273 54.840 0.002 0.000 0.880 24 L CB 0.289 42.349 42.059 0.002 0.000 1.033 24 L HN 0.363 nan 8.230 nan 0.000 0.450 25 G N 1.017 109.818 108.800 0.003 0.000 2.147 25 G HA2 -0.276 3.689 3.960 0.009 0.000 0.244 25 G HA3 -0.276 3.689 3.960 0.009 0.000 0.244 25 G C 0.135 175.037 174.900 0.004 0.000 1.005 25 G CA -0.210 44.892 45.100 0.003 0.000 0.713 25 G HN 0.292 nan 8.290 nan 0.000 0.515 26 I N 0.698 121.270 120.570 0.004 0.000 2.342 26 I HA 0.267 4.443 4.170 0.009 0.000 0.291 26 I C 0.886 177.006 176.117 0.005 0.000 1.010 26 I CA -0.560 60.743 61.300 0.005 0.000 1.308 26 I CB 1.015 39.018 38.000 0.005 0.000 1.400 26 I HN -0.023 nan 8.210 nan 0.000 0.488 27 K N 4.193 124.598 120.400 0.007 0.000 2.326 27 K HA 0.245 4.571 4.320 0.009 0.000 0.275 27 K C 0.060 176.665 176.600 0.008 0.000 1.018 27 K CA -0.221 56.071 56.287 0.007 0.000 0.962 27 K CB 0.646 33.152 32.500 0.009 0.000 0.953 27 K HN 0.668 nan 8.250 nan 0.000 0.475 28 T N -1.672 112.886 114.554 0.008 0.000 2.823 28 T HA 0.470 4.825 4.350 0.009 0.000 0.279 28 T C -0.331 174.377 174.700 0.012 0.000 0.998 28 T CA -0.951 61.156 62.100 0.011 0.000 0.994 28 T CB 1.217 70.095 68.868 0.017 0.000 0.960 28 T HN 0.139 nan 8.240 nan 0.000 0.448 29 V N 2.265 122.187 119.914 0.014 0.000 2.378 29 V HA 0.690 4.815 4.120 0.009 0.000 0.288 29 V C 0.310 176.426 176.094 0.036 0.000 1.016 29 V CA -1.054 61.254 62.300 0.013 0.000 0.840 29 V CB 1.102 32.921 31.823 -0.007 0.000 0.994 29 V HN 1.246 nan 8.190 nan 0.000 0.431 30 A N 5.405 128.255 122.820 0.050 0.000 2.260 30 A HA 0.696 5.021 4.320 0.009 0.000 0.312 30 A C -0.050 177.600 177.584 0.109 0.000 1.321 30 A CA -0.458 51.640 52.037 0.102 0.000 0.928 30 A CB 0.604 19.586 19.000 -0.030 0.000 1.158 30 A HN 1.187 nan 8.150 nan 0.000 0.542 31 V N 2.267 122.234 119.914 0.089 0.000 2.546 31 V HA 0.768 4.894 4.120 0.009 0.000 0.284 31 V C -0.310 175.835 176.094 0.084 0.000 1.050 31 V CA -0.280 62.013 62.300 -0.011 0.000 0.981 31 V CB 0.187 31.969 31.823 -0.069 0.000 0.990 31 V HN 1.087 nan 8.190 nan 0.000 0.474 32 H N 1.411 120.445 119.070 -0.061 0.000 3.012 32 H HA 0.785 5.341 4.556 0.000 0.000 0.367 32 H C -0.170 175.019 175.328 -0.232 0.000 1.211 32 H CA -0.192 55.830 56.048 -0.043 0.000 1.139 32 H CB 1.111 30.889 29.762 0.026 0.000 1.838 32 H HN 0.914 nan 8.280 nan 0.000 0.550 33 S N 0.530 116.110 115.700 -0.199 0.000 2.614 33 S HA 0.103 4.578 4.470 0.009 0.000 0.265 33 S C 1.256 175.916 174.600 0.101 0.000 1.303 33 S CA -0.126 57.965 58.200 -0.182 0.000 1.000 33 S CB 0.905 64.034 63.200 -0.118 0.000 0.935 33 S HN 1.064 nan 8.310 nan 0.000 0.551 34 S N 0.719 116.433 115.700 0.022 0.000 2.469 34 S HA -0.042 4.433 4.470 0.009 0.000 0.238 34 S C 1.658 176.325 174.600 0.112 0.000 0.998 34 S CA 0.538 58.783 58.200 0.075 0.000 0.957 34 S CB -0.920 62.280 63.200 0.000 0.000 0.764 34 S HN 1.115 nan 8.310 nan 0.000 0.514 35 A N 0.864 123.763 122.820 0.132 0.000 2.169 35 A HA 0.187 4.512 4.320 0.009 0.000 0.212 35 A C 1.209 178.952 177.584 0.265 0.000 1.153 35 A CA 0.641 52.800 52.037 0.205 0.000 0.756 35 A CB -0.020 19.133 19.000 0.255 0.000 0.813 35 A HN 0.406 nan 8.150 nan 0.000 0.471 36 D N -1.151 119.403 120.400 0.258 0.000 2.593 36 D HA 0.130 4.775 4.640 0.009 0.000 0.241 36 D C 1.393 177.710 176.300 0.029 0.000 1.257 36 D CA -0.107 54.028 54.000 0.226 0.000 0.828 36 D CB 0.104 41.068 40.800 0.274 0.000 1.049 36 D HN 0.414 nan 8.370 nan 0.000 0.490 37 R N 0.593 121.076 120.500 -0.029 0.000 2.152 37 R HA -0.087 4.258 4.340 0.009 0.000 0.232 37 R C 0.222 176.440 176.300 -0.137 0.000 1.117 37 R CA 1.176 57.124 56.100 -0.253 0.000 0.981 37 R CB 0.320 30.578 30.300 -0.070 0.000 0.870 37 R HN -0.064 nan 8.270 nan 0.000 0.451 38 D N 0.191 120.627 120.400 0.060 0.000 2.368 38 D HA 0.068 4.713 4.640 0.009 0.000 0.218 38 D C -0.055 176.416 176.300 0.286 0.000 1.112 38 D CA -0.022 54.090 54.000 0.188 0.000 0.834 38 D CB 0.233 41.206 40.800 0.288 0.000 0.953 38 D HN 0.214 nan 8.370 nan 0.000 0.505 39 L N 1.085 122.400 121.223 0.153 0.000 2.525 39 L HA -0.047 4.298 4.340 0.009 0.000 0.278 39 L C 1.930 178.827 176.870 0.045 0.000 1.218 39 L CA -0.160 54.740 54.840 0.100 0.000 0.878 39 L CB 0.802 42.894 42.059 0.055 0.000 1.127 39 L HN -0.208 nan 8.230 nan 0.000 0.492 40 K N 2.408 122.873 120.400 0.108 0.000 2.044 40 K HA -0.247 4.078 4.320 0.009 0.000 0.210 40 K C 2.155 178.754 176.600 -0.001 0.000 1.049 40 K CA 2.098 58.420 56.287 0.057 0.000 0.927 40 K CB -0.167 32.390 32.500 0.094 0.000 0.713 40 K HN 0.767 nan 8.250 nan 0.000 0.443 41 H N -0.841 118.200 119.070 -0.048 0.000 2.428 41 H HA -0.006 4.557 4.556 0.012 0.000 0.296 41 H C 1.786 177.082 175.328 -0.053 0.000 1.062 41 H CA 1.417 57.428 56.048 -0.061 0.000 1.350 41 H CB -0.528 29.180 29.762 -0.090 0.000 1.403 41 H HN 0.048 nan 8.280 nan 0.000 0.533 42 V N 1.949 121.365 119.914 -0.829 0.000 2.343 42 V HA -0.235 3.890 4.120 0.009 0.000 0.247 42 V C 3.098 179.032 176.094 -0.266 0.000 1.051 42 V CA 1.553 63.514 62.300 -0.565 0.000 1.036 42 V CB -0.632 30.877 31.823 -0.523 0.000 0.654 42 V HN 0.289 nan 8.190 nan 0.000 0.451 43 L N -0.862 120.244 121.223 -0.195 0.000 2.191 43 L HA -0.122 4.224 4.340 0.009 0.000 0.212 43 L C 2.100 178.912 176.870 -0.096 0.000 1.103 43 L CA 1.280 56.044 54.840 -0.125 0.000 0.769 43 L CB -0.335 41.654 42.059 -0.117 0.000 0.908 43 L HN 0.325 nan 8.230 nan 0.000 0.438 44 L N -0.902 120.269 121.223 -0.088 0.000 2.554 44 L HA 0.236 4.581 4.340 0.009 0.000 0.225 44 L C 1.302 178.150 176.870 -0.037 0.000 1.104 44 L CA -0.499 54.311 54.840 -0.050 0.000 0.866 44 L CB -0.105 41.939 42.059 -0.025 0.000 1.047 44 L HN 0.083 nan 8.230 nan 0.000 0.468 45 A N 0.047 122.835 122.820 -0.053 0.000 2.386 45 A HA 0.052 4.377 4.320 0.009 0.000 0.248 45 A C 0.713 178.284 177.584 -0.021 0.000 1.082 45 A CA -0.267 51.753 52.037 -0.027 0.000 0.789 45 A CB 0.272 19.251 19.000 -0.036 0.000 1.025 45 A HN 0.147 nan 8.150 nan 0.000 0.490 46 D N 0.291 120.687 120.400 -0.007 0.000 2.144 46 D HA -0.018 4.627 4.640 0.009 0.000 0.200 46 D C 0.238 176.536 176.300 -0.004 0.000 0.978 46 D CA 1.426 55.422 54.000 -0.005 0.000 0.833 46 D CB 0.281 41.081 40.800 -0.000 0.000 0.961 46 D HN 0.730 nan 8.370 nan 0.000 0.470 47 E N -0.705 119.494 120.200 -0.001 0.000 2.340 47 E HA 0.385 4.740 4.350 0.009 0.000 0.273 47 E C -0.767 175.838 176.600 0.009 0.000 0.891 47 E CA -0.549 55.852 56.400 0.002 0.000 0.757 47 E CB 2.586 32.288 29.700 0.003 0.000 1.231 47 E HN -0.038 nan 8.360 nan 0.000 0.439 48 T N -1.787 112.781 114.554 0.022 0.000 2.893 48 T HA 0.696 5.051 4.350 0.009 0.000 0.291 48 T C -0.811 173.913 174.700 0.041 0.000 1.028 48 T CA -0.716 61.423 62.100 0.065 0.000 0.995 48 T CB 1.338 70.270 68.868 0.107 0.000 1.051 48 T HN 0.142 nan 8.240 nan 0.000 0.470 49 V N 1.630 121.535 119.914 -0.014 0.000 2.569 49 V HA 0.395 4.520 4.120 0.009 0.000 0.301 49 V C 0.083 175.917 176.094 -0.433 0.000 1.044 49 V CA -1.175 61.041 62.300 -0.140 0.000 0.874 49 V CB 1.486 33.241 31.823 -0.114 0.000 1.002 49 V HN 1.287 nan 8.190 nan 0.000 0.424 50 C N 6.932 125.949 119.300 -0.472 0.000 2.540 50 C HA 0.401 4.867 4.460 0.009 0.000 0.377 50 C C 1.753 176.519 174.990 -0.374 0.000 1.274 50 C CA -0.241 58.385 59.018 -0.653 0.000 1.718 50 C CB -1.402 26.144 27.740 -0.323 0.000 2.391 50 C HN 0.872 nan 8.230 nan 0.000 0.565 51 I N 4.232 124.563 120.570 -0.398 0.000 3.860 51 I HA 0.492 4.667 4.170 0.009 0.000 0.319 51 I C 0.912 176.883 176.117 -0.244 0.000 1.279 51 I CA 0.527 61.657 61.300 -0.282 0.000 1.220 51 I CB -0.384 37.443 38.000 -0.289 0.000 1.027 51 I HN 0.727 nan 8.210 nan 0.000 0.428 52 G N 1.359 110.009 108.800 -0.251 0.000 2.324 52 G HA2 0.258 4.223 3.960 0.009 0.000 0.293 52 G HA3 0.258 4.223 3.960 0.009 0.000 0.293 52 G C -3.283 171.513 174.900 -0.173 0.000 1.297 52 G CA -0.705 44.281 45.100 -0.190 0.000 0.853 52 G HN -0.109 nan 8.290 nan 0.000 0.535 53 P HA 0.397 nan 4.420 nan 0.000 0.277 53 P C 1.181 178.378 177.300 -0.170 0.000 1.276 53 P CA 0.721 63.740 63.100 -0.134 0.000 0.788 53 P CB 0.938 32.569 31.700 -0.114 0.000 1.114 54 A N 0.289 122.952 122.820 -0.261 0.000 1.892 54 A HA -0.044 4.282 4.320 0.009 0.000 0.218 54 A C -1.119 176.298 177.584 -0.279 0.000 1.188 54 A CA 1.493 53.277 52.037 -0.421 0.000 0.631 54 A CB -2.623 15.613 19.000 -1.273 0.000 0.822 54 A HN 0.538 nan 8.150 nan 0.000 0.447 55 P HA 0.167 nan 4.420 nan 0.000 0.267 55 P C 0.570 177.918 177.300 0.079 0.000 1.205 55 P CA 0.331 63.401 63.100 -0.050 0.000 0.765 55 P CB 0.935 32.618 31.700 -0.029 0.000 0.828 56 S N 1.931 117.780 115.700 0.248 0.000 2.402 56 S HA -0.151 4.324 4.470 0.009 0.000 0.233 56 S C 1.888 176.576 174.600 0.147 0.000 1.030 56 S CA 1.115 59.513 58.200 0.330 0.000 1.003 56 S CB -0.749 62.794 63.200 0.571 0.000 0.813 56 S HN 0.420 nan 8.310 nan 0.000 0.477 57 V N 1.390 121.367 119.914 0.106 0.000 2.469 57 V HA -0.132 3.993 4.120 0.009 0.000 0.251 57 V C 1.701 177.795 176.094 -0.000 0.000 1.064 57 V CA 1.684 64.017 62.300 0.055 0.000 1.066 57 V CB -0.237 31.614 31.823 0.048 0.000 0.667 57 V HN 0.313 nan 8.190 nan 0.000 0.461 58 K N -0.631 119.751 120.400 -0.031 0.000 2.373 58 K HA 0.220 4.545 4.320 0.009 0.000 0.202 58 K C 1.329 177.842 176.600 -0.145 0.000 1.025 58 K CA 0.779 57.021 56.287 -0.074 0.000 1.115 58 K CB 0.797 33.257 32.500 -0.067 0.000 0.858 58 K HN 0.739 nan 8.250 nan 0.000 0.525 59 S N -1.193 114.392 115.700 -0.193 0.000 3.420 59 S HA 0.051 4.526 4.470 0.009 0.000 0.173 59 S C 1.486 175.809 174.600 -0.462 0.000 0.800 59 S CA -0.252 57.701 58.200 -0.412 0.000 0.963 59 S CB -0.592 62.241 63.200 -0.611 0.000 1.236 59 S HN 0.066 nan 8.310 nan 0.000 0.827 60 Y N 2.212 122.358 120.300 -0.256 0.000 2.574 60 Y HA 0.364 4.921 4.550 0.011 0.000 0.294 60 Y C 1.727 177.434 175.900 -0.322 0.000 1.142 60 Y CA 0.415 58.216 58.100 -0.498 0.000 1.314 60 Y CB -0.508 37.221 38.460 -1.218 0.000 0.991 60 Y HN 0.237 nan 8.280 nan 0.000 0.555 61 L N -0.428 120.775 121.223 -0.033 0.000 2.728 61 L HA 0.148 4.494 4.340 0.009 0.000 0.238 61 L C 0.520 177.338 176.870 -0.087 0.000 1.143 61 L CA -0.129 54.701 54.840 -0.017 0.000 0.937 61 L CB 0.015 42.132 42.059 0.096 0.000 1.225 61 L HN -0.015 nan 8.230 nan 0.000 0.507 62 N N 1.482 120.108 118.700 -0.124 0.000 2.555 62 N HA 0.175 4.920 4.740 0.009 0.000 0.244 62 N C 0.998 176.450 175.510 -0.096 0.000 1.114 62 N CA 0.111 53.102 53.050 -0.099 0.000 0.963 62 N CB 0.568 38.985 38.487 -0.116 0.000 1.276 62 N HN 0.184 nan 8.380 nan 0.000 0.510 63 I N 3.911 124.449 120.570 -0.055 0.000 2.127 63 I HA -0.188 3.987 4.170 0.009 0.000 0.241 63 I C -0.671 175.497 176.117 0.086 0.000 1.075 63 I CA 1.046 62.367 61.300 0.035 0.000 1.334 63 I CB -0.983 37.100 38.000 0.138 0.000 1.040 63 I HN 0.393 nan 8.210 nan 0.000 0.405 64 P HA -0.184 nan 4.420 nan 0.000 0.215 64 P C 1.438 178.746 177.300 0.014 0.000 1.153 64 P CA 1.919 65.044 63.100 0.042 0.000 0.853 64 P CB -0.055 31.658 31.700 0.022 0.000 0.788 65 A N -0.937 121.869 122.820 -0.024 0.000 1.930 65 A HA -0.142 4.183 4.320 0.009 0.000 0.217 65 A C 2.209 179.755 177.584 -0.063 0.000 1.175 65 A CA 1.308 53.310 52.037 -0.058 0.000 0.627 65 A CB -1.543 17.396 19.000 -0.101 0.000 0.815 65 A HN 0.116 nan 8.150 nan 0.000 0.443 66 I N -0.418 120.124 120.570 -0.048 0.000 2.252 66 I HA -0.221 3.955 4.170 0.009 0.000 0.245 66 I C 2.253 178.358 176.117 -0.020 0.000 1.102 66 I CA 1.158 62.440 61.300 -0.030 0.000 1.385 66 I CB -0.250 37.753 38.000 0.005 0.000 1.064 66 I HN 0.281 nan 8.210 nan 0.000 0.414 67 I N -0.215 120.376 120.570 0.035 0.000 2.252 67 I HA -0.298 3.877 4.170 0.009 0.000 0.245 67 I C 2.760 178.849 176.117 -0.047 0.000 1.102 67 I CA 1.286 62.574 61.300 -0.019 0.000 1.385 67 I CB -0.321 37.744 38.000 0.109 0.000 1.064 67 I HN 0.212 nan 8.210 nan 0.000 0.414 68 S N 0.705 116.403 115.700 -0.004 0.000 2.383 68 S HA -0.217 4.258 4.470 0.009 0.000 0.229 68 S C 2.209 176.789 174.600 -0.034 0.000 1.030 68 S CA 1.519 59.719 58.200 0.000 0.000 1.002 68 S CB -0.194 63.003 63.200 -0.005 0.000 0.829 68 S HN 0.480 nan 8.310 nan 0.000 0.467 69 A N 1.201 123.978 122.820 -0.072 0.000 1.933 69 A HA 0.205 4.530 4.320 0.009 0.000 0.218 69 A C 2.468 179.986 177.584 -0.109 0.000 1.175 69 A CA 1.832 53.819 52.037 -0.084 0.000 0.628 69 A CB -1.341 17.601 19.000 -0.096 0.000 0.814 69 A HN 0.769 nan 8.150 nan 0.000 0.444 70 A N -0.278 122.409 122.820 -0.223 0.000 1.902 70 A HA -0.144 4.181 4.320 0.009 0.000 0.217 70 A C 1.980 179.482 177.584 -0.136 0.000 1.181 70 A CA 2.143 53.944 52.037 -0.392 0.000 0.623 70 A CB -0.487 17.854 19.000 -1.099 0.000 0.818 70 A HN 0.534 nan 8.150 nan 0.000 0.443 71 E N 0.118 120.334 120.200 0.028 0.000 2.031 71 E HA -0.159 4.196 4.350 0.009 0.000 0.193 71 E C 1.749 178.424 176.600 0.125 0.000 0.994 71 E CA 1.526 58.083 56.400 0.261 0.000 0.800 71 E CB -0.406 29.437 29.700 0.238 0.000 0.752 71 E HN 0.564 nan 8.360 nan 0.000 0.447 72 I N 0.227 120.830 120.570 0.054 0.000 2.394 72 I HA -0.214 3.961 4.170 0.009 0.000 0.251 72 I C 1.635 177.769 176.117 0.029 0.000 1.136 72 I CA 1.837 63.157 61.300 0.032 0.000 1.425 72 I CB -0.126 37.879 38.000 0.008 0.000 1.079 72 I HN 0.338 nan 8.210 nan 0.000 0.425 73 T N -2.678 111.890 114.554 0.023 0.000 3.065 73 T HA 0.223 4.578 4.350 0.009 0.000 0.252 73 T C 1.427 176.154 174.700 0.046 0.000 1.099 73 T CA 0.373 62.486 62.100 0.022 0.000 1.063 73 T CB 0.214 69.083 68.868 0.002 0.000 0.948 73 T HN 0.502 nan 8.240 nan 0.000 0.506 74 G N 1.679 110.531 108.800 0.086 0.000 2.221 74 G HA2 -0.021 3.944 3.960 0.009 0.000 0.265 74 G HA3 -0.021 3.944 3.960 0.009 0.000 0.265 74 G C 0.277 175.253 174.900 0.126 0.000 1.041 74 G CA -0.054 45.117 45.100 0.118 0.000 0.807 74 G HN 1.156 nan 8.290 nan 0.000 0.502 75 A N -0.877 122.014 122.820 0.119 0.000 2.425 75 A HA 0.665 4.991 4.320 0.009 0.000 0.242 75 A C 1.673 179.393 177.584 0.227 0.000 1.077 75 A CA 0.694 52.786 52.037 0.092 0.000 0.781 75 A CB 0.779 19.767 19.000 -0.019 0.000 1.020 75 A HN 1.656 nan 8.150 nan 0.000 0.494 76 V N -2.125 117.891 119.914 0.170 0.000 3.643 76 V HA 0.626 4.752 4.120 0.009 0.000 0.280 76 V C 0.559 176.780 176.094 0.211 0.000 1.351 76 V CA 0.788 63.215 62.300 0.211 0.000 1.073 76 V CB -1.121 30.761 31.823 0.099 0.000 0.863 76 V HN 1.714 nan 8.190 nan 0.000 0.436 77 A N 0.055 122.951 122.820 0.128 0.000 2.610 77 A HA 0.868 5.194 4.320 0.009 0.000 0.291 77 A C -1.375 176.201 177.584 -0.013 0.000 1.086 77 A CA -0.629 51.446 52.037 0.063 0.000 0.677 77 A CB 1.635 20.643 19.000 0.014 0.000 1.278 77 A HN 0.276 nan 8.150 nan 0.000 0.414 78 I N 1.559 122.101 120.570 -0.047 0.000 2.499 78 I HA 0.312 4.487 4.170 0.009 0.000 0.288 78 I C -0.979 175.068 176.117 -0.117 0.000 1.048 78 I CA -0.528 60.743 61.300 -0.048 0.000 1.062 78 I CB 2.049 40.047 38.000 -0.004 0.000 1.238 78 I HN 0.743 nan 8.210 nan 0.000 0.426 79 H N 8.503 127.489 119.070 -0.141 0.000 2.556 79 H HA 0.345 4.906 4.556 0.009 0.000 0.310 79 H C -2.088 173.161 175.328 -0.132 0.000 1.057 79 H CA -2.259 53.672 56.048 -0.197 0.000 1.264 79 H CB 2.033 31.697 29.762 -0.163 0.000 1.404 79 H HN 0.321 nan 8.280 nan 0.000 0.462 80 P HA 0.083 nan 4.420 nan 0.000 0.245 80 P C 0.850 178.242 177.300 0.153 0.000 1.206 80 P CA 0.980 64.191 63.100 0.186 0.000 0.781 80 P CB 0.738 32.591 31.700 0.254 0.000 0.994 81 G N 1.047 110.000 108.800 0.255 0.000 2.574 81 G HA2 -0.256 3.709 3.960 0.009 0.000 0.286 81 G HA3 -0.256 3.709 3.960 0.009 0.000 0.286 81 G C -0.531 174.397 174.900 0.048 0.000 1.212 81 G CA 0.534 45.609 45.100 -0.040 0.000 0.979 81 G HN 0.450 nan 8.290 nan 0.000 0.557 82 Y N -1.195 119.147 120.300 0.071 0.000 2.598 82 Y HA 0.712 5.268 4.550 0.010 0.000 0.340 82 Y C 1.031 176.957 175.900 0.043 0.000 1.038 82 Y CA -0.538 57.597 58.100 0.059 0.000 1.100 82 Y CB 0.748 39.227 38.460 0.031 0.000 1.281 82 Y HN 2.568 nan 8.280 nan 0.000 0.488 83 G N 1.215 110.190 108.800 0.292 0.000 2.601 83 G HA2 -0.269 3.697 3.960 0.009 0.000 0.261 83 G HA3 -0.269 3.697 3.960 0.009 0.000 0.261 83 G C 0.171 175.121 174.900 0.084 0.000 1.289 83 G CA 0.556 45.693 45.100 0.061 0.000 0.920 83 G HN 1.296 nan 8.290 nan 0.000 0.571 84 F N -1.910 118.075 119.950 0.057 0.000 2.784 84 F HA -0.328 4.206 4.527 0.012 0.000 0.231 84 F C 2.301 178.109 175.800 0.013 0.000 1.467 84 F CA 2.467 60.480 58.000 0.022 0.000 1.913 84 F CB -1.177 37.812 39.000 -0.019 0.000 0.488 84 F HN 0.432 nan 8.300 nan 0.000 0.282 85 L N 0.307 121.658 121.223 0.212 0.000 2.667 85 L HA 0.129 4.474 4.340 0.009 0.000 0.232 85 L C 1.879 178.936 176.870 0.313 0.000 1.138 85 L CA 0.602 55.505 54.840 0.104 0.000 0.921 85 L CB -0.194 41.651 42.059 -0.357 0.000 1.180 85 L HN 0.513 nan 8.230 nan 0.000 0.487 86 S N -0.380 115.500 115.700 0.299 0.000 2.399 86 S HA -0.153 4.322 4.470 0.009 0.000 0.231 86 S C 1.228 176.037 174.600 0.348 0.000 1.022 86 S CA 0.923 59.336 58.200 0.355 0.000 0.983 86 S CB -0.136 63.212 63.200 0.248 0.000 0.803 86 S HN 0.533 nan 8.310 nan 0.000 0.480 87 E N 1.316 121.656 120.200 0.233 0.000 2.736 87 E HA 0.246 4.601 4.350 0.009 0.000 0.208 87 E C -0.638 176.039 176.600 0.129 0.000 0.996 87 E CA -0.332 56.170 56.400 0.169 0.000 1.104 87 E CB 0.180 29.948 29.700 0.113 0.000 1.111 87 E HN 0.334 nan 8.360 nan 0.000 0.455 88 N N 1.148 119.950 118.700 0.171 0.000 2.462 88 N HA 0.143 4.888 4.740 0.009 0.000 0.242 88 N C 0.507 176.066 175.510 0.082 0.000 1.010 88 N CA -0.002 53.127 53.050 0.132 0.000 0.939 88 N CB 1.338 39.923 38.487 0.163 0.000 1.127 88 N HN 0.122 nan 8.380 nan 0.000 0.509 89 A N 4.310 127.141 122.820 0.019 0.000 1.969 89 A HA -0.135 4.190 4.320 0.009 0.000 0.218 89 A C 1.811 179.355 177.584 -0.067 0.000 1.169 89 A CA 0.968 52.971 52.037 -0.057 0.000 0.635 89 A CB -0.174 18.805 19.000 -0.036 0.000 0.810 89 A HN 0.692 nan 8.150 nan 0.000 0.445 90 N N -0.865 117.838 118.700 0.004 0.000 2.166 90 N HA -0.136 4.610 4.740 0.009 0.000 0.186 90 N C 1.467 177.008 175.510 0.052 0.000 1.019 90 N CA 1.436 54.498 53.050 0.021 0.000 0.856 90 N CB -0.569 37.948 38.487 0.051 0.000 0.993 90 N HN 0.667 nan 8.380 nan 0.000 0.426 91 F N 1.655 121.560 119.950 -0.075 0.000 2.113 91 F HA -0.130 4.402 4.527 0.009 0.000 0.297 91 F C 2.276 177.964 175.800 -0.186 0.000 1.103 91 F CA 1.277 59.239 58.000 -0.063 0.000 1.248 91 F CB -0.075 38.933 39.000 0.014 0.000 0.999 91 F HN 0.020 nan 8.300 nan 0.000 0.475 92 A N 0.976 123.442 122.820 -0.590 0.000 1.883 92 A HA -0.305 4.021 4.320 0.009 0.000 0.217 92 A C 2.070 179.311 177.584 -0.572 0.000 1.186 92 A CA 2.085 53.450 52.037 -1.119 0.000 0.624 92 A CB -1.200 17.033 19.000 -1.278 0.000 0.822 92 A HN 0.719 nan 8.150 nan 0.000 0.444 93 E N -0.788 119.216 120.200 -0.326 0.000 2.150 93 E HA -0.277 4.078 4.350 0.009 0.000 0.193 93 E C 2.018 178.537 176.600 -0.136 0.000 0.985 93 E CA 1.394 57.681 56.400 -0.188 0.000 0.814 93 E CB -0.341 29.289 29.700 -0.116 0.000 0.752 93 E HN 0.620 nan 8.360 nan 0.000 0.466 94 Q N 1.072 120.800 119.800 -0.120 0.000 2.079 94 Q HA -0.102 4.243 4.340 0.009 0.000 0.200 94 Q C 2.232 178.202 176.000 -0.051 0.000 0.974 94 Q CA 1.817 57.593 55.803 -0.044 0.000 0.840 94 Q CB -0.090 28.671 28.738 0.039 0.000 0.898 94 Q HN 0.253 nan 8.270 nan 0.000 0.430 95 V N 1.237 121.041 119.914 -0.185 0.000 2.287 95 V HA -0.266 3.859 4.120 0.009 0.000 0.248 95 V C 2.168 178.281 176.094 0.032 0.000 1.053 95 V CA 2.191 64.437 62.300 -0.090 0.000 1.027 95 V CB -0.586 31.075 31.823 -0.269 0.000 0.646 95 V HN 0.436 nan 8.190 nan 0.000 0.447 96 E N -0.007 120.156 120.200 -0.062 0.000 2.072 96 E HA -0.235 4.121 4.350 0.009 0.000 0.191 96 E C 2.321 178.893 176.600 -0.047 0.000 0.985 96 E CA 1.100 57.474 56.400 -0.045 0.000 0.801 96 E CB -0.291 29.363 29.700 -0.077 0.000 0.750 96 E HN 0.505 nan 8.360 nan 0.000 0.452 97 R N 0.883 121.357 120.500 -0.044 0.000 2.120 97 R HA -0.043 4.302 4.340 0.009 0.000 0.234 97 R C 2.151 178.431 176.300 -0.033 0.000 1.123 97 R CA 1.349 57.427 56.100 -0.036 0.000 0.975 97 R CB 0.039 30.323 30.300 -0.026 0.000 0.866 97 R HN -0.050 nan 8.270 nan 0.000 0.446 98 S N -1.037 114.666 115.700 0.005 0.000 2.522 98 S HA 0.126 4.602 4.470 0.009 0.000 0.227 98 S C 0.873 175.323 174.600 -0.250 0.000 0.986 98 S CA 0.738 58.943 58.200 0.008 0.000 0.929 98 S CB 0.850 64.193 63.200 0.238 0.000 0.769 98 S HN 0.690 nan 8.310 nan 0.000 0.529 99 G N 0.877 109.528 108.800 -0.248 0.000 2.164 99 G HA2 -0.203 3.763 3.960 0.009 0.000 0.212 99 G HA3 -0.203 3.763 3.960 0.009 0.000 0.212 99 G C -0.224 174.327 174.900 -0.581 0.000 1.031 99 G CA -0.509 44.358 45.100 -0.388 0.000 0.730 99 G HN 0.371 nan 8.290 nan 0.000 0.501 100 F N -0.557 119.377 119.950 -0.027 0.000 2.575 100 F HA 0.736 5.269 4.527 0.010 0.000 0.330 100 F C 0.935 176.724 175.800 -0.018 0.000 1.056 100 F CA -1.491 56.497 58.000 -0.020 0.000 0.964 100 F CB 1.142 40.133 39.000 -0.014 0.000 1.258 100 F HN -0.038 nan 8.300 nan 0.000 0.484 101 I N 1.921 122.602 120.570 0.186 0.000 2.441 101 I HA 0.099 4.274 4.170 0.009 0.000 0.287 101 I C -0.672 175.508 176.117 0.105 0.000 1.049 101 I CA -0.246 61.114 61.300 0.098 0.000 1.381 101 I CB 0.683 38.709 38.000 0.043 0.000 1.409 101 I HN 0.422 nan 8.210 nan 0.000 0.523 102 F N 7.450 127.352 119.950 -0.080 0.000 2.411 102 F HA 0.434 4.966 4.527 0.008 0.000 0.355 102 F C 0.254 175.969 175.800 -0.141 0.000 1.117 102 F CA -0.549 57.370 58.000 -0.136 0.000 1.139 102 F CB 0.599 39.491 39.000 -0.180 0.000 1.120 102 F HN 0.263 nan 8.300 nan 0.000 0.493 103 I N 7.216 127.392 120.570 -0.657 0.000 2.278 103 I HA 0.400 4.576 4.170 0.009 0.000 0.300 103 I C 0.589 176.235 176.117 -0.784 0.000 1.174 103 I CA 0.377 61.314 61.300 -0.605 0.000 1.347 103 I CB -0.868 36.773 38.000 -0.597 0.000 1.473 103 I HN 0.790 nan 8.210 nan 0.000 0.595 104 G N 6.614 115.162 108.800 -0.421 0.000 2.317 104 G HA2 0.259 4.224 3.960 0.009 0.000 0.293 104 G HA3 0.259 4.224 3.960 0.009 0.000 0.293 104 G C -3.306 171.585 174.900 -0.015 0.000 1.287 104 G CA -0.737 44.244 45.100 -0.199 0.000 0.850 104 G HN 0.142 nan 8.290 nan 0.000 0.515 105 P HA 0.336 nan 4.420 nan 0.000 0.279 105 P C -0.465 176.812 177.300 -0.038 0.000 1.282 105 P CA -0.356 62.620 63.100 -0.207 0.000 0.788 105 P CB 0.614 32.087 31.700 -0.379 0.000 1.139 106 K N -0.170 120.173 120.400 -0.095 0.000 2.355 106 K HA 0.230 4.556 4.320 0.009 0.000 0.270 106 K C 1.508 178.049 176.600 -0.099 0.000 1.003 106 K CA -0.054 56.185 56.287 -0.080 0.000 0.957 106 K CB 0.133 32.594 32.500 -0.066 0.000 0.939 106 K HN 0.368 nan 8.250 nan 0.000 0.482 107 A N 3.512 126.242 122.820 -0.151 0.000 1.948 107 A HA -0.245 4.080 4.320 0.009 0.000 0.220 107 A C 1.760 179.296 177.584 -0.080 0.000 1.177 107 A CA 1.822 53.761 52.037 -0.163 0.000 0.636 107 A CB -0.513 18.375 19.000 -0.187 0.000 0.815 107 A HN 0.906 nan 8.150 nan 0.000 0.449 108 E N -0.607 119.559 120.200 -0.056 0.000 2.110 108 E HA -0.135 4.221 4.350 0.009 0.000 0.193 108 E C 1.854 178.452 176.600 -0.002 0.000 0.988 108 E CA 1.582 57.967 56.400 -0.026 0.000 0.804 108 E CB -0.602 29.085 29.700 -0.020 0.000 0.745 108 E HN 0.578 nan 8.360 nan 0.000 0.458 109 T N 1.349 115.906 114.554 0.006 0.000 2.857 109 T HA -0.024 4.331 4.350 0.009 0.000 0.266 109 T C 2.004 176.746 174.700 0.070 0.000 1.048 109 T CA 0.735 62.868 62.100 0.055 0.000 1.139 109 T CB -0.165 68.749 68.868 0.078 0.000 0.874 109 T HN 0.103 nan 8.240 nan 0.000 0.455 110 I N 1.882 122.477 120.570 0.041 0.000 2.226 110 I HA -0.240 3.936 4.170 0.009 0.000 0.245 110 I C 2.806 178.943 176.117 0.034 0.000 1.100 110 I CA 1.510 62.839 61.300 0.049 0.000 1.374 110 I CB -0.384 37.627 38.000 0.018 0.000 1.057 110 I HN 0.296 nan 8.210 nan 0.000 0.413 111 R N 1.057 121.564 120.500 0.013 0.000 2.090 111 R HA -0.127 4.218 4.340 0.009 0.000 0.228 111 R C 2.291 178.603 176.300 0.020 0.000 1.110 111 R CA 0.925 57.033 56.100 0.013 0.000 0.973 111 R CB -0.852 29.449 30.300 0.002 0.000 0.869 111 R HN 0.208 nan 8.270 nan 0.000 0.440 112 L N 0.852 122.089 121.223 0.024 0.000 2.012 112 L HA -0.059 4.287 4.340 0.009 0.000 0.210 112 L C 1.768 178.658 176.870 0.033 0.000 1.073 112 L CA 1.851 56.706 54.840 0.025 0.000 0.748 112 L CB -0.206 41.871 42.059 0.029 0.000 0.891 112 L HN 0.251 nan 8.230 nan 0.000 0.431 113 M N -1.118 118.510 119.600 0.048 0.000 2.495 113 M HA 0.233 4.718 4.480 0.009 0.000 0.237 113 M C 1.806 178.138 176.300 0.052 0.000 1.131 113 M CA 0.728 56.065 55.300 0.060 0.000 1.032 113 M CB -1.194 31.440 32.600 0.058 0.000 1.513 113 M HN 0.366 nan 8.290 nan 0.000 0.488 114 G N -0.103 108.720 108.800 0.038 0.000 2.838 114 G HA2 -0.026 3.940 3.960 0.009 0.000 0.210 114 G HA3 -0.026 3.940 3.960 0.009 0.000 0.210 114 G C -0.153 174.757 174.900 0.016 0.000 1.153 114 G CA -0.048 45.067 45.100 0.024 0.000 0.778 114 G HN 0.421 nan 8.290 nan 0.000 0.539 115 D N -0.557 119.857 120.400 0.023 0.000 2.308 115 D HA 0.337 4.983 4.640 0.009 0.000 0.242 115 D C 1.476 177.785 176.300 0.015 0.000 1.059 115 D CA -0.648 53.366 54.000 0.023 0.000 0.830 115 D CB 1.124 41.938 40.800 0.022 0.000 1.161 115 D HN -0.223 nan 8.370 nan 0.000 0.494 116 K N 2.250 122.660 120.400 0.016 0.000 2.032 116 K HA -0.091 4.234 4.320 0.009 0.000 0.209 116 K C 1.723 178.211 176.600 -0.187 0.000 1.048 116 K CA 0.970 57.240 56.287 -0.028 0.000 0.927 116 K CB -0.302 32.239 32.500 0.068 0.000 0.712 116 K HN 0.355 nan 8.250 nan 0.000 0.441 117 V N 2.064 121.837 119.914 -0.235 0.000 2.295 117 V HA -0.251 3.874 4.120 0.009 0.000 0.246 117 V C 2.667 178.686 176.094 -0.125 0.000 1.049 117 V CA 2.284 64.424 62.300 -0.266 0.000 1.024 117 V CB -0.689 31.035 31.823 -0.164 0.000 0.648 117 V HN 0.447 nan 8.190 nan 0.000 0.447 118 S N 0.900 116.564 115.700 -0.059 0.000 2.383 118 S HA -0.118 4.357 4.470 0.009 0.000 0.227 118 S C 2.089 176.674 174.600 -0.026 0.000 1.026 118 S CA 1.270 59.451 58.200 -0.032 0.000 0.981 118 S CB -0.511 62.683 63.200 -0.010 0.000 0.818 118 S HN 0.561 nan 8.310 nan 0.000 0.472 119 A N 2.204 125.023 122.820 -0.002 0.000 1.877 119 A HA 0.082 4.408 4.320 0.009 0.000 0.216 119 A C 2.234 179.801 177.584 -0.028 0.000 1.186 119 A CA 1.506 53.565 52.037 0.036 0.000 0.620 119 A CB -0.889 18.210 19.000 0.166 0.000 0.822 119 A HN 0.562 nan 8.150 nan 0.000 0.443 120 I N -0.143 120.437 120.570 0.016 0.000 2.179 120 I HA -0.289 3.887 4.170 0.009 0.000 0.242 120 I C 2.991 179.064 176.117 -0.074 0.000 1.088 120 I CA 1.065 62.359 61.300 -0.010 0.000 1.357 120 I CB -0.390 37.618 38.000 0.013 0.000 1.051 120 I HN 0.356 nan 8.210 nan 0.000 0.409 121 A N 0.826 123.607 122.820 -0.065 0.000 1.892 121 A HA -0.253 4.072 4.320 0.009 0.000 0.218 121 A C 2.541 180.086 177.584 -0.065 0.000 1.188 121 A CA 2.224 54.229 52.037 -0.053 0.000 0.631 121 A CB -0.976 17.999 19.000 -0.042 0.000 0.822 121 A HN 0.457 nan 8.150 nan 0.000 0.447 122 A N -1.170 121.603 122.820 -0.078 0.000 1.902 122 A HA -0.099 4.226 4.320 0.009 0.000 0.217 122 A C 2.184 179.692 177.584 -0.127 0.000 1.181 122 A CA 1.983 53.971 52.037 -0.081 0.000 0.623 122 A CB -0.448 18.516 19.000 -0.061 0.000 0.818 122 A HN 0.440 nan 8.150 nan 0.000 0.443 123 M N -0.491 118.974 119.600 -0.226 0.000 2.132 123 M HA -0.075 4.411 4.480 0.009 0.000 0.263 123 M C 2.081 178.273 176.300 -0.180 0.000 1.065 123 M CA 1.774 56.885 55.300 -0.314 0.000 1.122 123 M CB -1.183 30.984 32.600 -0.721 0.000 1.365 123 M HN 0.523 nan 8.290 nan 0.000 0.411 124 K N 0.622 120.951 120.400 -0.118 0.000 2.032 124 K HA -0.215 4.110 4.320 0.009 0.000 0.209 124 K C 2.152 178.721 176.600 -0.051 0.000 1.048 124 K CA 1.661 57.917 56.287 -0.051 0.000 0.927 124 K CB -0.070 32.419 32.500 -0.017 0.000 0.712 124 K HN 0.159 nan 8.250 nan 0.000 0.441 125 K N -0.041 120.326 120.400 -0.055 0.000 2.063 125 K HA -0.154 4.171 4.320 0.009 0.000 0.208 125 K C 1.842 178.409 176.600 -0.056 0.000 1.048 125 K CA 1.464 57.724 56.287 -0.046 0.000 0.928 125 K CB -0.189 32.287 32.500 -0.040 0.000 0.713 125 K HN 0.243 nan 8.250 nan 0.000 0.442 126 A N -0.177 122.597 122.820 -0.077 0.000 2.066 126 A HA 0.087 4.412 4.320 0.009 0.000 0.218 126 A C 1.481 179.002 177.584 -0.105 0.000 1.157 126 A CA 1.358 53.342 52.037 -0.088 0.000 0.670 126 A CB -0.415 18.522 19.000 -0.104 0.000 0.804 126 A HN 0.627 nan 8.150 nan 0.000 0.453 127 G N -2.216 106.524 108.800 -0.100 0.000 2.148 127 G HA2 -0.146 3.819 3.960 0.009 0.000 0.203 127 G HA3 -0.146 3.819 3.960 0.009 0.000 0.203 127 G C 0.086 174.912 174.900 -0.123 0.000 0.993 127 G CA -0.014 45.025 45.100 -0.102 0.000 0.661 127 G HN 0.721 nan 8.290 nan 0.000 0.518 128 V N 3.144 122.981 119.914 -0.129 0.000 2.555 128 V HA 0.397 4.522 4.120 0.009 0.000 0.286 128 V C -1.170 174.943 176.094 0.032 0.000 1.044 128 V CA -1.094 61.150 62.300 -0.094 0.000 1.026 128 V CB 1.275 33.001 31.823 -0.162 0.000 0.981 128 V HN 0.258 nan 8.190 nan 0.000 0.480 129 P HA 0.168 nan 4.420 nan 0.000 0.271 129 P C -0.620 176.872 177.300 0.319 0.000 1.226 129 P CA -0.049 63.152 63.100 0.169 0.000 0.765 129 P CB 0.485 32.256 31.700 0.119 0.000 0.835 130 C N 2.834 122.308 119.300 0.290 0.000 2.486 130 C HA 0.397 4.862 4.460 0.009 0.000 0.348 130 C C 0.526 175.783 174.990 0.446 0.000 1.203 130 C CA -0.657 58.587 59.018 0.377 0.000 1.911 130 C CB 1.892 29.785 27.740 0.255 0.000 2.340 130 C HN 0.370 nan 8.230 nan 0.000 0.511 131 V N 3.335 123.500 119.914 0.419 0.000 2.585 131 V HA 0.127 4.253 4.120 0.009 0.000 0.296 131 V C -1.992 174.225 176.094 0.204 0.000 1.035 131 V CA -0.608 61.860 62.300 0.279 0.000 1.084 131 V CB -0.140 31.772 31.823 0.147 0.000 0.953 131 V HN 0.768 nan 8.190 nan 0.000 0.483 132 P HA 0.340 nan 4.420 nan 0.000 0.262 132 P C 0.309 177.665 177.300 0.094 0.000 1.182 132 P CA 0.708 63.873 63.100 0.109 0.000 0.761 132 P CB 0.526 32.269 31.700 0.072 0.000 0.795 133 G N 0.426 109.288 108.800 0.103 0.000 2.554 133 G HA2 0.327 4.292 3.960 0.009 0.000 0.306 133 G HA3 0.327 4.292 3.960 0.009 0.000 0.306 133 G C 0.677 175.640 174.900 0.106 0.000 1.320 133 G CA -0.041 45.132 45.100 0.123 0.000 0.800 133 G HN 0.310 nan 8.290 nan 0.000 0.481 134 S N -0.566 115.214 115.700 0.135 0.000 2.447 134 S HA 0.005 4.481 4.470 0.009 0.000 0.233 134 S C 0.600 175.251 174.600 0.086 0.000 1.006 134 S CA 1.414 59.676 58.200 0.103 0.000 0.957 134 S CB -0.225 63.052 63.200 0.128 0.000 0.773 134 S HN 0.697 nan 8.310 nan 0.000 0.507 135 D N 1.758 122.213 120.400 0.091 0.000 2.697 135 D HA -0.020 4.626 4.640 0.009 0.000 0.235 135 D C 0.375 176.689 176.300 0.024 0.000 1.167 135 D CA 1.556 55.580 54.000 0.041 0.000 0.656 135 D CB -1.633 39.189 40.800 0.038 0.000 1.025 135 D HN 0.945 nan 8.370 nan 0.000 0.419 136 G N -0.867 107.949 108.800 0.027 0.000 2.353 136 G HA2 0.302 4.267 3.960 0.009 0.000 0.308 136 G HA3 0.302 4.267 3.960 0.009 0.000 0.308 136 G C -3.240 171.705 174.900 0.075 0.000 1.418 136 G CA -0.851 44.265 45.100 0.027 0.000 0.966 136 G HN 0.008 nan 8.290 nan 0.000 0.638 137 P HA 0.438 nan 4.420 nan 0.000 0.274 137 P C 0.027 177.380 177.300 0.089 0.000 1.231 137 P CA -0.297 62.864 63.100 0.102 0.000 0.790 137 P CB 0.974 32.719 31.700 0.074 0.000 0.951 138 L N 1.423 122.704 121.223 0.096 0.000 2.371 138 L HA 0.438 4.783 4.340 0.009 0.000 0.272 138 L C 1.495 178.394 176.870 0.048 0.000 1.124 138 L CA -0.180 54.700 54.840 0.065 0.000 0.816 138 L CB 0.580 42.674 42.059 0.058 0.000 1.129 138 L HN 0.501 nan 8.230 nan 0.000 0.448 139 G N 0.656 109.478 108.800 0.036 0.000 2.583 139 G HA2 0.158 4.124 3.960 0.009 0.000 0.280 139 G HA3 0.158 4.124 3.960 0.009 0.000 0.280 139 G C 0.071 174.985 174.900 0.023 0.000 1.376 139 G CA -0.314 44.802 45.100 0.028 0.000 1.043 139 G HN 0.651 nan 8.290 nan 0.000 0.538 140 D N -0.668 119.743 120.400 0.018 0.000 2.349 140 D HA 0.036 4.681 4.640 0.009 0.000 0.214 140 D C 0.008 176.316 176.300 0.014 0.000 1.063 140 D CA 0.123 54.131 54.000 0.014 0.000 0.847 140 D CB 0.460 41.267 40.800 0.011 0.000 0.933 140 D HN 0.222 nan 8.370 nan 0.000 0.513 141 D N 1.339 121.748 120.400 0.015 0.000 2.344 141 D HA -0.009 4.637 4.640 0.009 0.000 0.253 141 D C 1.284 177.594 176.300 0.017 0.000 1.255 141 D CA -0.182 53.827 54.000 0.015 0.000 0.894 141 D CB 0.767 41.576 40.800 0.015 0.000 1.067 141 D HN -0.204 nan 8.370 nan 0.000 0.492 142 M N 2.390 122.000 119.600 0.017 0.000 2.394 142 M HA -0.096 4.389 4.480 0.009 0.000 0.264 142 M C 1.074 177.387 176.300 0.023 0.000 1.073 142 M CA 0.768 56.081 55.300 0.021 0.000 1.111 142 M CB -0.312 32.300 32.600 0.019 0.000 1.401 142 M HN 0.397 nan 8.290 nan 0.000 0.448 143 D N 0.484 120.895 120.400 0.019 0.000 2.097 143 D HA -0.137 4.509 4.640 0.009 0.000 0.195 143 D C 1.950 178.260 176.300 0.018 0.000 0.989 143 D CA 1.144 55.156 54.000 0.019 0.000 0.827 143 D CB -0.091 40.719 40.800 0.016 0.000 0.966 143 D HN 0.377 nan 8.370 nan 0.000 0.456 144 K N 0.589 120.999 120.400 0.016 0.000 2.057 144 K HA -0.102 4.224 4.320 0.009 0.000 0.207 144 K C 1.912 178.521 176.600 0.014 0.000 1.049 144 K CA 0.982 57.278 56.287 0.015 0.000 0.931 144 K CB -0.186 32.324 32.500 0.016 0.000 0.714 144 K HN 0.180 nan 8.250 nan 0.000 0.440 145 N N 0.456 119.167 118.700 0.018 0.000 2.142 145 N HA -0.113 4.632 4.740 0.009 0.000 0.186 145 N C 1.833 177.351 175.510 0.014 0.000 1.023 145 N CA 0.719 53.780 53.050 0.018 0.000 0.852 145 N CB -0.002 38.500 38.487 0.025 0.000 0.998 145 N HN 0.116 nan 8.380 nan 0.000 0.424 146 R N 0.673 121.190 120.500 0.029 0.000 2.096 146 R HA -0.029 4.316 4.340 0.009 0.000 0.235 146 R C 2.287 178.589 176.300 0.004 0.000 1.127 146 R CA 1.174 57.298 56.100 0.041 0.000 0.968 146 R CB -0.235 30.102 30.300 0.060 0.000 0.861 146 R HN 0.222 nan 8.270 nan 0.000 0.440 147 A N 1.115 123.936 122.820 0.002 0.000 1.902 147 A HA -0.133 4.192 4.320 0.009 0.000 0.217 147 A C 2.110 179.676 177.584 -0.029 0.000 1.181 147 A CA 1.158 53.191 52.037 -0.007 0.000 0.623 147 A CB -0.411 18.591 19.000 0.003 0.000 0.818 147 A HN 0.174 nan 8.150 nan 0.000 0.443 148 I N -0.234 120.319 120.570 -0.029 0.000 2.179 148 I HA -0.273 3.903 4.170 0.009 0.000 0.242 148 I C 2.988 179.046 176.117 -0.097 0.000 1.088 148 I CA 1.062 62.339 61.300 -0.038 0.000 1.357 148 I CB -0.395 37.597 38.000 -0.013 0.000 1.051 148 I HN 0.347 nan 8.210 nan 0.000 0.409 149 A N 0.686 123.412 122.820 -0.157 0.000 1.940 149 A HA -0.284 4.042 4.320 0.009 0.000 0.219 149 A C 2.399 179.726 177.584 -0.427 0.000 1.176 149 A CA 2.073 53.883 52.037 -0.378 0.000 0.631 149 A CB -0.564 18.128 19.000 -0.512 0.000 0.814 149 A HN 0.383 nan 8.150 nan 0.000 0.446 150 K N -0.658 119.605 120.400 -0.229 0.000 2.057 150 K HA -0.133 4.192 4.320 0.009 0.000 0.206 150 K C 2.376 178.922 176.600 -0.091 0.000 1.050 150 K CA 1.167 57.377 56.287 -0.127 0.000 0.935 150 K CB -0.215 32.265 32.500 -0.033 0.000 0.715 150 K HN 0.419 nan 8.250 nan 0.000 0.439 151 R N 0.787 121.243 120.500 -0.072 0.000 2.080 151 R HA -0.127 4.218 4.340 0.009 0.000 0.236 151 R C 2.242 178.514 176.300 -0.047 0.000 1.137 151 R CA 1.855 57.930 56.100 -0.042 0.000 0.943 151 R CB -0.337 29.948 30.300 -0.026 0.000 0.846 151 R HN 0.251 nan 8.270 nan 0.000 0.431 152 I N -0.174 120.351 120.570 -0.075 0.000 2.252 152 I HA -0.044 4.131 4.170 0.009 0.000 0.245 152 I C 0.937 177.007 176.117 -0.078 0.000 1.102 152 I CA 0.990 62.251 61.300 -0.066 0.000 1.385 152 I CB -0.350 37.602 38.000 -0.079 0.000 1.064 152 I HN 0.483 nan 8.210 nan 0.000 0.414 153 G N 0.249 108.964 108.800 -0.142 0.000 3.172 153 G HA2 -0.216 3.749 3.960 0.009 0.000 0.686 153 G HA3 -0.216 3.749 3.960 0.009 0.000 0.686 153 G C -0.619 174.219 174.900 -0.103 0.000 1.009 153 G CA -0.980 44.057 45.100 -0.104 0.000 0.787 153 G HN 0.051 nan 8.290 nan 0.000 0.559 154 Y N 2.593 122.903 120.300 0.016 0.000 2.578 154 Y HA 0.366 4.922 4.550 0.009 0.000 0.339 154 Y C -0.456 175.462 175.900 0.029 0.000 1.231 154 Y CA -0.277 57.834 58.100 0.018 0.000 1.461 154 Y CB 0.283 38.747 38.460 0.007 0.000 1.323 154 Y HN 0.557 nan 8.280 nan 0.000 0.590 155 P HA 0.277 nan 4.420 nan 0.000 0.278 155 P C -0.950 176.478 177.300 0.213 0.000 1.238 155 P CA -0.280 62.981 63.100 0.269 0.000 0.794 155 P CB 1.463 33.293 31.700 0.216 0.000 0.955 156 V N 0.351 120.383 119.914 0.197 0.000 3.113 156 V HA 0.698 4.823 4.120 0.009 0.000 0.316 156 V C -0.478 175.656 176.094 0.066 0.000 1.125 156 V CA -1.184 61.174 62.300 0.096 0.000 1.026 156 V CB 2.092 33.906 31.823 -0.015 0.000 1.080 156 V HN 0.552 nan 8.190 nan 0.000 0.444 157 I N 1.601 122.194 120.570 0.038 0.000 2.498 157 I HA 0.551 4.727 4.170 0.009 0.000 0.290 157 I C -1.275 174.784 176.117 -0.096 0.000 1.032 157 I CA -0.940 60.348 61.300 -0.018 0.000 1.073 157 I CB 1.734 39.781 38.000 0.078 0.000 1.251 157 I HN 0.581 nan 8.210 nan 0.000 0.426 158 I N 7.047 127.553 120.570 -0.106 0.000 2.331 158 I HA 0.397 4.572 4.170 0.009 0.000 0.292 158 I C -0.319 175.686 176.117 -0.186 0.000 0.998 158 I CA -0.460 60.753 61.300 -0.146 0.000 1.267 158 I CB 0.903 38.858 38.000 -0.075 0.000 1.386 158 I HN 0.524 nan 8.210 nan 0.000 0.476 159 K N 4.311 124.510 120.400 -0.336 0.000 2.443 159 K HA 0.686 5.011 4.320 0.009 0.000 0.252 159 K C -0.547 175.984 176.600 -0.114 0.000 0.933 159 K CA -0.695 55.415 56.287 -0.294 0.000 0.792 159 K CB 2.660 34.845 32.500 -0.525 0.000 1.185 159 K HN 0.703 nan 8.250 nan 0.000 0.425 160 A N 1.422 124.276 122.820 0.056 0.000 2.488 160 A HA 0.069 4.394 4.320 0.009 0.000 0.249 160 A C 1.171 178.923 177.584 0.280 0.000 1.083 160 A CA 0.018 52.174 52.037 0.198 0.000 0.768 160 A CB 0.769 19.949 19.000 0.300 0.000 1.017 160 A HN 0.785 nan 8.150 nan 0.000 0.496 161 S N 1.969 117.863 115.700 0.323 0.000 2.395 161 S HA 0.140 4.615 4.470 0.009 0.000 0.225 161 S C 1.189 175.895 174.600 0.176 0.000 1.027 161 S CA 1.343 59.715 58.200 0.286 0.000 0.965 161 S CB -0.307 63.025 63.200 0.219 0.000 0.812 161 S HN 1.115 nan 8.310 nan 0.000 0.482 162 G N -1.616 107.315 108.800 0.219 0.000 2.702 162 G HA2 0.477 4.442 3.960 0.009 0.000 0.254 162 G HA3 0.477 4.442 3.960 0.009 0.000 0.254 162 G C 0.853 175.560 174.900 -0.322 0.000 1.380 162 G CA -0.016 45.139 45.100 0.091 0.000 1.042 162 G HN 1.063 nan 8.290 nan 0.000 0.557 163 G N -2.008 106.366 108.800 -0.709 0.000 2.234 163 G HA2 0.166 4.131 3.960 0.009 0.000 0.260 163 G HA3 0.166 4.131 3.960 0.009 0.000 0.260 163 G C 1.619 176.184 174.900 -0.558 0.000 0.987 163 G CA 1.155 45.453 45.100 -1.337 0.000 0.625 163 G HN 2.519 nan 8.290 nan 0.000 0.532 164 G N -0.822 107.795 108.800 -0.306 0.000 2.258 164 G HA2 0.308 4.273 3.960 0.009 0.000 0.274 164 G HA3 0.308 4.273 3.960 0.009 0.000 0.274 164 G C 1.453 176.276 174.900 -0.128 0.000 1.021 164 G CA 1.264 46.271 45.100 -0.155 0.000 0.798 164 G HN 2.466 nan 8.290 nan 0.000 0.507 165 G N -2.049 106.662 108.800 -0.148 0.000 2.588 165 G HA2 0.651 4.617 3.960 0.009 0.000 0.281 165 G HA3 0.651 4.617 3.960 0.009 0.000 0.281 165 G C 0.391 175.245 174.900 -0.076 0.000 1.223 165 G CA 0.209 45.250 45.100 -0.098 0.000 0.871 165 G HN 1.412 nan 8.290 nan 0.000 0.492 166 G N 1.199 109.971 108.800 -0.047 0.000 2.924 166 G HA2 0.440 4.405 3.960 0.009 0.000 0.273 166 G HA3 0.440 4.405 3.960 0.009 0.000 0.273 166 G C 0.338 175.238 174.900 -0.001 0.000 0.734 166 G CA -0.062 45.022 45.100 -0.026 0.000 2.065 166 G HN 0.353 nan 8.290 nan 0.000 0.580 167 R N 0.655 121.156 120.500 0.001 0.000 2.606 167 R HA 0.482 4.827 4.340 0.009 0.000 0.249 167 R C 0.918 177.265 176.300 0.079 0.000 1.127 167 R CA -0.690 55.460 56.100 0.083 0.000 1.133 167 R CB 0.037 30.413 30.300 0.127 0.000 1.243 167 R HN 0.273 nan 8.270 nan 0.000 0.558 168 G N 0.537 109.409 108.800 0.120 0.000 2.432 168 G HA2 0.318 4.283 3.960 0.009 0.000 0.239 168 G HA3 0.318 4.283 3.960 0.009 0.000 0.239 168 G C -0.285 174.632 174.900 0.028 0.000 1.291 168 G CA -0.124 45.015 45.100 0.065 0.000 0.863 168 G HN 0.289 nan 8.290 nan 0.000 0.560 169 M N 1.242 120.842 119.600 0.001 0.000 2.433 169 M HA 0.446 4.931 4.480 0.009 0.000 0.290 169 M C -0.388 175.891 176.300 -0.035 0.000 1.173 169 M CA -0.582 54.701 55.300 -0.028 0.000 0.905 169 M CB 3.315 35.897 32.600 -0.031 0.000 1.692 169 M HN 0.449 nan 8.290 nan 0.000 0.462 170 R N 1.257 121.722 120.500 -0.058 0.000 2.532 170 R HA 0.637 4.982 4.340 0.009 0.000 0.297 170 R C -1.427 174.804 176.300 -0.116 0.000 0.984 170 R CA -0.640 55.416 56.100 -0.074 0.000 0.884 170 R CB 2.405 32.672 30.300 -0.054 0.000 1.182 170 R HN 0.515 nan 8.270 nan 0.000 0.442 171 V N 4.507 124.304 119.914 -0.195 0.000 2.555 171 V HA 0.191 4.316 4.120 0.009 0.000 0.286 171 V C 0.003 175.995 176.094 -0.170 0.000 1.044 171 V CA -0.253 61.861 62.300 -0.310 0.000 1.026 171 V CB 1.376 32.836 31.823 -0.606 0.000 0.981 171 V HN 0.407 nan 8.190 nan 0.000 0.480 172 V N 6.530 126.394 119.914 -0.084 0.000 2.444 172 V HA 0.457 4.582 4.120 0.009 0.000 0.294 172 V C 0.642 176.754 176.094 0.029 0.000 1.022 172 V CA -0.630 61.666 62.300 -0.007 0.000 0.850 172 V CB 1.542 33.429 31.823 0.106 0.000 0.992 172 V HN 0.832 nan 8.190 nan 0.000 0.426 173 R N 2.506 122.926 120.500 -0.132 0.000 2.365 173 R HA 0.469 4.815 4.340 0.009 0.000 0.223 173 R C 0.690 176.644 176.300 -0.576 0.000 0.899 173 R CA 0.394 56.382 56.100 -0.187 0.000 1.059 173 R CB 1.309 31.536 30.300 -0.122 0.000 1.086 173 R HN 0.822 nan 8.270 nan 0.000 0.522 174 G N -0.603 107.702 108.800 -0.825 0.000 2.623 174 G HA2 0.069 4.035 3.960 0.009 0.000 0.290 174 G HA3 0.069 4.035 3.960 0.009 0.000 0.290 174 G C -0.799 173.686 174.900 -0.691 0.000 1.437 174 G CA -0.584 43.888 45.100 -1.046 0.000 0.798 174 G HN -0.218 nan 8.290 nan 0.000 0.488 175 D N 0.252 120.413 120.400 -0.398 0.000 2.158 175 D HA -0.141 4.505 4.640 0.009 0.000 0.197 175 D C 2.698 178.967 176.300 -0.053 0.000 0.995 175 D CA 1.829 55.800 54.000 -0.048 0.000 0.846 175 D CB -0.163 40.653 40.800 0.026 0.000 0.941 175 D HN 0.522 nan 8.370 nan 0.000 0.456 176 A N 0.477 123.240 122.820 -0.095 0.000 1.978 176 A HA -0.212 4.113 4.320 0.009 0.000 0.220 176 A C 1.904 179.455 177.584 -0.055 0.000 1.170 176 A CA 1.651 53.650 52.037 -0.065 0.000 0.636 176 A CB -0.313 18.643 19.000 -0.073 0.000 0.810 176 A HN 0.129 nan 8.150 nan 0.000 0.448 177 E N -1.272 118.883 120.200 -0.075 0.000 2.472 177 E HA 0.156 4.511 4.350 0.009 0.000 0.196 177 E C 1.542 178.130 176.600 -0.020 0.000 1.033 177 E CA -0.106 56.262 56.400 -0.053 0.000 0.886 177 E CB -0.020 29.636 29.700 -0.074 0.000 0.944 177 E HN 0.461 nan 8.360 nan 0.000 0.492 178 L N 0.973 122.201 121.223 0.007 0.000 1.989 178 L HA -0.168 4.177 4.340 0.009 0.000 0.211 178 L C 2.071 178.958 176.870 0.029 0.000 1.071 178 L CA 2.186 57.058 54.840 0.054 0.000 0.749 178 L CB -0.845 41.288 42.059 0.123 0.000 0.890 178 L HN 0.153 nan 8.230 nan 0.000 0.431 179 A N -1.143 121.689 122.820 0.020 0.000 1.865 179 A HA -0.335 3.991 4.320 0.009 0.000 0.217 179 A C 2.334 179.920 177.584 0.003 0.000 1.191 179 A CA 2.131 54.175 52.037 0.012 0.000 0.623 179 A CB -0.916 18.089 19.000 0.009 0.000 0.826 179 A HN 0.669 nan 8.150 nan 0.000 0.444 180 Q N -0.363 119.434 119.800 -0.004 0.000 2.084 180 Q HA -0.160 4.186 4.340 0.009 0.000 0.202 180 Q C 2.269 178.262 176.000 -0.012 0.000 0.978 180 Q CA 1.922 57.719 55.803 -0.010 0.000 0.844 180 Q CB -0.169 28.560 28.738 -0.015 0.000 0.898 180 Q HN 0.618 nan 8.270 nan 0.000 0.426 181 S N 0.591 116.284 115.700 -0.012 0.000 2.359 181 S HA -0.157 4.318 4.470 0.009 0.000 0.224 181 S C 1.859 176.451 174.600 -0.014 0.000 1.035 181 S CA 1.365 59.555 58.200 -0.016 0.000 1.018 181 S CB -0.267 62.923 63.200 -0.016 0.000 0.876 181 S HN 0.379 nan 8.310 nan 0.000 0.448 182 I N 1.360 121.927 120.570 -0.005 0.000 2.142 182 I HA -0.182 3.994 4.170 0.009 0.000 0.240 182 I C 2.490 178.602 176.117 -0.007 0.000 1.078 182 I CA 1.016 62.314 61.300 -0.004 0.000 1.343 182 I CB -0.529 37.475 38.000 0.007 0.000 1.046 182 I HN 0.212 nan 8.210 nan 0.000 0.405 183 S N 0.721 116.417 115.700 -0.007 0.000 2.365 183 S HA -0.226 4.249 4.470 0.009 0.000 0.225 183 S C 2.021 176.611 174.600 -0.017 0.000 1.039 183 S CA 1.666 59.859 58.200 -0.011 0.000 1.033 183 S CB -0.328 62.866 63.200 -0.009 0.000 0.887 183 S HN 0.350 nan 8.310 nan 0.000 0.447 184 M N 0.861 120.451 119.600 -0.017 0.000 2.132 184 M HA -0.086 4.400 4.480 0.009 0.000 0.263 184 M C 2.382 178.669 176.300 -0.022 0.000 1.065 184 M CA 1.321 56.609 55.300 -0.020 0.000 1.122 184 M CB -1.041 31.548 32.600 -0.018 0.000 1.365 184 M HN 0.277 nan 8.290 nan 0.000 0.411 185 T N -0.052 114.490 114.554 -0.020 0.000 2.746 185 T HA -0.168 4.188 4.350 0.009 0.000 0.267 185 T C 1.822 176.507 174.700 -0.025 0.000 1.039 185 T CA 1.304 63.394 62.100 -0.016 0.000 1.142 185 T CB -0.340 68.518 68.868 -0.017 0.000 0.866 185 T HN 0.364 nan 8.240 nan 0.000 0.444 186 R N 0.853 121.337 120.500 -0.026 0.000 2.070 186 R HA -0.046 4.299 4.340 0.009 0.000 0.233 186 R C 2.720 178.977 176.300 -0.071 0.000 1.137 186 R CA 1.473 57.550 56.100 -0.038 0.000 0.945 186 R CB -0.526 29.762 30.300 -0.021 0.000 0.845 186 R HN 0.383 nan 8.270 nan 0.000 0.430 187 A N 1.056 123.843 122.820 -0.056 0.000 1.908 187 A HA -0.204 4.121 4.320 0.009 0.000 0.218 187 A C 1.897 179.430 177.584 -0.086 0.000 1.181 187 A CA 1.783 53.782 52.037 -0.063 0.000 0.627 187 A CB -0.462 18.514 19.000 -0.041 0.000 0.818 187 A HN 0.522 nan 8.150 nan 0.000 0.445 188 E N -0.339 119.818 120.200 -0.072 0.000 2.150 188 E HA -0.025 4.330 4.350 0.009 0.000 0.193 188 E C 2.229 178.739 176.600 -0.150 0.000 0.985 188 E CA 0.783 57.140 56.400 -0.072 0.000 0.814 188 E CB -0.247 29.438 29.700 -0.025 0.000 0.752 188 E HN 0.633 nan 8.360 nan 0.000 0.466 189 A N 1.708 124.397 122.820 -0.219 0.000 1.897 189 A HA -0.187 4.138 4.320 0.009 0.000 0.215 189 A C 2.069 179.145 177.584 -0.846 0.000 1.181 189 A CA 1.431 53.124 52.037 -0.573 0.000 0.620 189 A CB -0.285 18.523 19.000 -0.319 0.000 0.821 189 A HN 0.057 nan 8.150 nan 0.000 0.443 190 K N -0.211 119.937 120.400 -0.420 0.000 2.057 190 K HA -0.063 4.263 4.320 0.009 0.000 0.207 190 K C 2.041 178.495 176.600 -0.243 0.000 1.049 190 K CA 1.249 57.355 56.287 -0.302 0.000 0.931 190 K CB -0.309 32.097 32.500 -0.156 0.000 0.714 190 K HN 0.343 nan 8.250 nan 0.000 0.440 191 A N 0.465 123.174 122.820 -0.185 0.000 2.015 191 A HA 0.012 4.338 4.320 0.009 0.000 0.219 191 A C 2.123 179.654 177.584 -0.088 0.000 1.163 191 A CA 1.551 53.525 52.037 -0.105 0.000 0.646 191 A CB -0.431 18.529 19.000 -0.067 0.000 0.806 191 A HN 0.478 nan 8.150 nan 0.000 0.448 192 A N -0.706 122.024 122.820 -0.150 0.000 1.887 192 A HA 0.351 4.677 4.320 0.009 0.000 0.212 192 A C 1.215 178.863 177.584 0.106 0.000 1.198 192 A CA 1.337 53.375 52.037 0.002 0.000 0.628 192 A CB -0.211 18.865 19.000 0.127 0.000 0.847 192 A HN 1.112 nan 8.150 nan 0.000 0.449 193 F N -4.062 115.900 119.950 0.021 0.000 2.875 193 F HA 0.442 4.974 4.527 0.009 0.000 0.334 193 F C 0.445 176.259 175.800 0.024 0.000 1.228 193 F CA 0.006 58.021 58.000 0.024 0.000 1.094 193 F CB -0.399 38.617 39.000 0.026 0.000 1.239 193 F HN 0.010 nan 8.300 nan 0.000 0.509 194 S N 0.642 116.262 115.700 -0.134 0.000 3.382 194 S HA -0.273 4.202 4.470 0.009 0.000 0.293 194 S C -0.160 174.427 174.600 -0.021 0.000 1.262 194 S CA 1.250 59.418 58.200 -0.053 0.000 0.969 194 S CB -1.942 61.277 63.200 0.033 0.000 1.136 194 S HN 0.769 nan 8.310 nan 0.000 0.635 195 N N 1.669 120.323 118.700 -0.078 0.000 2.531 195 N HA 0.359 5.104 4.740 0.009 0.000 0.268 195 N C -0.278 175.185 175.510 -0.078 0.000 1.023 195 N CA -0.425 52.650 53.050 0.041 0.000 0.896 195 N CB 1.235 39.894 38.487 0.287 0.000 1.233 195 N HN 0.216 nan 8.380 nan 0.000 0.512 196 D N 2.954 123.321 120.400 -0.056 0.000 2.319 196 D HA -0.001 4.644 4.640 0.009 0.000 0.230 196 D C 0.459 176.767 176.300 0.013 0.000 1.094 196 D CA -0.147 53.814 54.000 -0.065 0.000 0.856 196 D CB -0.228 40.536 40.800 -0.059 0.000 0.915 196 D HN 0.496 nan 8.370 nan 0.000 0.517 197 M N 1.855 121.496 119.600 0.069 0.000 2.268 197 M HA 0.176 4.662 4.480 0.009 0.000 0.349 197 M C -0.603 175.783 176.300 0.144 0.000 1.485 197 M CA -0.248 55.114 55.300 0.103 0.000 1.094 197 M CB 0.698 33.368 32.600 0.117 0.000 1.843 197 M HN -0.018 nan 8.290 nan 0.000 0.460 198 V N 3.967 123.960 119.914 0.133 0.000 3.001 198 V HA 0.819 4.945 4.120 0.009 0.000 0.314 198 V C -1.307 174.921 176.094 0.224 0.000 1.099 198 V CA -0.779 61.611 62.300 0.151 0.000 0.989 198 V CB 1.648 33.502 31.823 0.053 0.000 1.040 198 V HN 0.917 nan 8.190 nan 0.000 0.434 199 Y N 1.099 121.428 120.300 0.048 0.000 2.669 199 Y HA 0.862 5.417 4.550 0.009 0.000 0.335 199 Y C -0.730 175.194 175.900 0.040 0.000 1.116 199 Y CA -1.856 56.269 58.100 0.043 0.000 1.081 199 Y CB 2.125 40.614 38.460 0.049 0.000 1.297 199 Y HN 0.904 nan 8.280 nan 0.000 0.484 200 M N 2.235 121.855 119.600 0.033 0.000 2.465 200 M HA 0.484 4.969 4.480 0.009 0.000 0.316 200 M C -1.535 174.788 176.300 0.038 0.000 1.121 200 M CA -0.306 54.959 55.300 -0.057 0.000 0.934 200 M CB 2.258 34.855 32.600 -0.005 0.000 1.692 200 M HN 1.004 nan 8.290 nan 0.000 0.444 201 E N 2.400 122.590 120.200 -0.017 0.000 2.449 201 E HA 0.427 4.782 4.350 0.009 0.000 0.278 201 E C -1.622 174.995 176.600 0.029 0.000 0.992 201 E CA -1.159 55.276 56.400 0.058 0.000 0.807 201 E CB 1.510 31.299 29.700 0.149 0.000 1.350 201 E HN 0.466 nan 8.360 nan 0.000 0.462 202 K N 1.041 121.450 120.400 0.016 0.000 2.489 202 K HA -0.003 4.322 4.320 0.009 0.000 0.278 202 K C -1.448 175.168 176.600 0.028 0.000 1.000 202 K CA 0.094 56.379 56.287 -0.004 0.000 1.012 202 K CB 0.051 32.508 32.500 -0.073 0.000 0.903 202 K HN 0.512 nan 8.250 nan 0.000 0.485 203 Y N 5.503 125.772 120.300 -0.051 0.000 2.350 203 Y HA 0.307 4.862 4.550 0.009 0.000 0.340 203 Y C -0.861 175.011 175.900 -0.047 0.000 1.006 203 Y CA -0.658 57.422 58.100 -0.035 0.000 1.166 203 Y CB 0.488 38.948 38.460 -0.000 0.000 1.168 203 Y HN 0.454 nan 8.280 nan 0.000 0.502 204 L N 6.991 127.854 121.223 -0.601 0.000 2.264 204 L HA 0.275 4.621 4.340 0.009 0.000 0.289 204 L C 1.055 177.556 176.870 -0.616 0.000 1.044 204 L CA -0.471 54.083 54.840 -0.478 0.000 0.807 204 L CB 1.332 43.184 42.059 -0.345 0.000 1.192 204 L HN 0.700 nan 8.230 nan 0.000 0.425 205 E N 2.131 122.142 120.200 -0.315 0.000 2.072 205 E HA -0.071 4.284 4.350 0.009 0.000 0.190 205 E C 0.018 176.628 176.600 0.017 0.000 0.982 205 E CA 1.210 57.523 56.400 -0.146 0.000 0.803 205 E CB 0.162 29.857 29.700 -0.007 0.000 0.755 205 E HN 0.629 nan 8.360 nan 0.000 0.453 206 N N 0.888 119.600 118.700 0.019 0.000 2.711 206 N HA 0.150 4.895 4.740 0.009 0.000 0.263 206 N C -2.704 172.825 175.510 0.031 0.000 1.667 206 N CA -0.683 52.434 53.050 0.112 0.000 0.785 206 N CB 1.815 40.372 38.487 0.117 0.000 1.231 206 N HN 0.041 nan 8.380 nan 0.000 0.503 207 P HA 0.374 nan 4.420 nan 0.000 0.280 207 P C -0.592 176.731 177.300 0.038 0.000 1.272 207 P CA -0.481 62.617 63.100 -0.003 0.000 0.819 207 P CB 1.675 33.369 31.700 -0.011 0.000 1.122 208 R N -0.952 119.618 120.500 0.116 0.000 2.720 208 R HA 0.407 4.752 4.340 0.009 0.000 0.272 208 R C -0.016 176.416 176.300 0.220 0.000 0.991 208 R CA -0.687 55.517 56.100 0.173 0.000 1.010 208 R CB 0.678 31.119 30.300 0.235 0.000 1.141 208 R HN 0.615 nan 8.270 nan 0.000 0.494 209 H N 1.035 120.179 119.070 0.122 0.000 2.640 209 H HA 0.359 4.921 4.556 0.009 0.000 0.297 209 H C -1.215 174.208 175.328 0.160 0.000 1.073 209 H CA -0.462 55.667 56.048 0.134 0.000 1.305 209 H CB 0.593 30.405 29.762 0.083 0.000 1.404 209 H HN 0.101 nan 8.280 nan 0.000 0.459 210 V N 6.543 126.539 119.914 0.135 0.000 2.531 210 V HA 0.246 4.371 4.120 0.009 0.000 0.301 210 V C -0.551 175.686 176.094 0.239 0.000 1.034 210 V CA -0.784 61.645 62.300 0.215 0.000 0.865 210 V CB 1.507 33.422 31.823 0.154 0.000 0.995 210 V HN 0.919 nan 8.190 nan 0.000 0.424 211 E N 4.516 124.864 120.200 0.247 0.000 2.288 211 E HA 0.763 5.118 4.350 0.009 0.000 0.268 211 E C -1.719 175.027 176.600 0.244 0.000 0.885 211 E CA -1.011 55.545 56.400 0.260 0.000 0.767 211 E CB 2.715 32.550 29.700 0.225 0.000 1.220 211 E HN 0.386 nan 8.360 nan 0.000 0.427 212 I N 2.165 122.915 120.570 0.300 0.000 2.362 212 I HA 0.118 4.294 4.170 0.009 0.000 0.289 212 I C -0.282 175.987 176.117 0.254 0.000 0.994 212 I CA -0.530 60.913 61.300 0.239 0.000 1.158 212 I CB 1.645 39.759 38.000 0.190 0.000 1.315 212 I HN 0.547 nan 8.210 nan 0.000 0.451 213 Q N 6.207 126.124 119.800 0.196 0.000 2.288 213 Q HA 0.569 4.914 4.340 0.009 0.000 0.258 213 Q C -0.904 175.214 176.000 0.197 0.000 0.957 213 Q CA -0.270 55.636 55.803 0.171 0.000 0.919 213 Q CB 1.074 29.893 28.738 0.135 0.000 1.185 213 Q HN 0.542 nan 8.270 nan 0.000 0.408 214 V N 1.981 122.005 119.914 0.184 0.000 2.960 214 V HA 0.772 4.897 4.120 0.009 0.000 0.315 214 V C -0.943 175.244 176.094 0.155 0.000 1.087 214 V CA -1.043 61.372 62.300 0.193 0.000 0.982 214 V CB 1.930 33.912 31.823 0.266 0.000 1.039 214 V HN 0.743 nan 8.190 nan 0.000 0.437 215 L N 2.327 123.638 121.223 0.147 0.000 2.408 215 L HA 0.953 5.299 4.340 0.009 0.000 0.268 215 L C -0.195 176.767 176.870 0.154 0.000 0.986 215 L CA -0.642 54.282 54.840 0.140 0.000 0.820 215 L CB 2.130 44.236 42.059 0.079 0.000 1.303 215 L HN 1.092 nan 8.230 nan 0.000 0.411 216 A N 0.720 123.648 122.820 0.180 0.000 2.449 216 A HA 0.591 4.916 4.320 0.009 0.000 0.302 216 A C -0.535 177.093 177.584 0.073 0.000 1.048 216 A CA -0.558 51.570 52.037 0.151 0.000 0.708 216 A CB 1.337 20.490 19.000 0.255 0.000 1.274 216 A HN 0.802 nan 8.150 nan 0.000 0.410 217 D N 0.600 121.025 120.400 0.042 0.000 2.360 217 D HA 0.279 4.925 4.640 0.009 0.000 0.210 217 D C 1.161 177.457 176.300 -0.006 0.000 1.047 217 D CA 0.895 54.900 54.000 0.009 0.000 0.854 217 D CB 0.089 40.892 40.800 0.006 0.000 0.936 217 D HN 1.653 nan 8.370 nan 0.000 0.514 218 G N 0.489 109.292 108.800 0.005 0.000 2.162 218 G HA2 -0.364 3.601 3.960 0.009 0.000 0.260 218 G HA3 -0.364 3.601 3.960 0.009 0.000 0.260 218 G C 0.764 175.665 174.900 0.001 0.000 0.976 218 G CA 0.479 45.576 45.100 -0.005 0.000 0.655 218 G HN 0.476 nan 8.290 nan 0.000 0.533 219 Q N -0.925 118.879 119.800 0.006 0.000 2.219 219 Q HA 0.432 4.777 4.340 0.009 0.000 0.209 219 Q C 1.831 177.836 176.000 0.009 0.000 0.854 219 Q CA 0.507 56.312 55.803 0.004 0.000 0.960 219 Q CB 0.929 29.667 28.738 0.001 0.000 1.116 219 Q HN 1.408 nan 8.270 nan 0.000 0.500 220 G N 1.265 110.075 108.800 0.018 0.000 2.195 220 G HA2 -0.185 3.780 3.960 0.009 0.000 0.224 220 G HA3 -0.185 3.780 3.960 0.009 0.000 0.224 220 G C -0.075 174.840 174.900 0.024 0.000 0.990 220 G CA -0.503 44.609 45.100 0.021 0.000 0.639 220 G HN 0.249 nan 8.290 nan 0.000 0.514 221 N N 1.296 120.010 118.700 0.025 0.000 2.455 221 N HA 0.648 5.393 4.740 0.009 0.000 0.280 221 N C -0.061 175.477 175.510 0.046 0.000 1.055 221 N CA 0.809 53.873 53.050 0.025 0.000 0.961 221 N CB 1.741 40.236 38.487 0.013 0.000 1.121 221 N HN 1.016 nan 8.380 nan 0.000 0.476 222 A N 2.110 124.959 122.820 0.050 0.000 2.488 222 A HA 0.653 4.978 4.320 0.009 0.000 0.295 222 A C -0.576 177.047 177.584 0.064 0.000 1.045 222 A CA -0.786 51.299 52.037 0.080 0.000 0.703 222 A CB 0.911 19.975 19.000 0.106 0.000 1.271 222 A HN 0.676 nan 8.150 nan 0.000 0.400 223 I N -0.542 120.066 120.570 0.063 0.000 2.785 223 I HA 0.872 5.048 4.170 0.009 0.000 0.302 223 I C -0.862 175.299 176.117 0.074 0.000 1.069 223 I CA -1.221 60.080 61.300 0.003 0.000 1.045 223 I CB 2.087 40.036 38.000 -0.085 0.000 1.236 223 I HN 0.729 nan 8.210 nan 0.000 0.429 224 Y N 2.942 123.240 120.300 -0.003 0.000 2.409 224 Y HA 0.805 5.360 4.550 0.009 0.000 0.339 224 Y C -1.202 174.698 175.900 -0.001 0.000 1.033 224 Y CA -1.609 56.495 58.100 0.006 0.000 1.094 224 Y CB 1.348 39.792 38.460 -0.027 0.000 1.210 224 Y HN 0.458 nan 8.280 nan 0.000 0.456 225 L N 4.815 126.109 121.223 0.118 0.000 2.679 225 L HA 0.683 5.028 4.340 0.009 0.000 0.238 225 L C 0.651 177.587 176.870 0.110 0.000 1.330 225 L CA 0.258 55.124 54.840 0.043 0.000 0.935 225 L CB -0.057 42.024 42.059 0.036 0.000 1.243 225 L HN 1.157 nan 8.230 nan 0.000 0.484 226 A N 0.687 123.613 122.820 0.178 0.000 5.813 226 A HA -0.125 4.201 4.320 0.009 0.000 0.291 226 A C 0.395 178.051 177.584 0.120 0.000 1.970 226 A CA 1.410 53.539 52.037 0.153 0.000 0.717 226 A CB -0.694 18.356 19.000 0.084 0.000 1.222 226 A HN 0.658 nan 8.150 nan 0.000 0.377 227 E N 0.183 120.429 120.200 0.076 0.000 2.446 227 E HA 0.783 5.139 4.350 0.009 0.000 0.276 227 E C -0.811 175.831 176.600 0.069 0.000 0.969 227 E CA -0.888 55.559 56.400 0.079 0.000 0.800 227 E CB 1.215 30.947 29.700 0.054 0.000 1.341 227 E HN 0.816 nan 8.360 nan 0.000 0.460 228 R N 0.280 120.841 120.500 0.102 0.000 2.686 228 R HA 0.394 4.739 4.340 0.009 0.000 0.286 228 R C -0.903 175.482 176.300 0.140 0.000 0.969 228 R CA -0.855 55.302 56.100 0.095 0.000 0.898 228 R CB 1.640 32.000 30.300 0.100 0.000 1.183 228 R HN 0.530 nan 8.270 nan 0.000 0.456 229 D N 1.647 122.120 120.400 0.122 0.000 2.233 229 D HA 0.202 4.847 4.640 0.009 0.000 0.240 229 D C -0.501 175.890 176.300 0.151 0.000 1.074 229 D CA -0.312 53.785 54.000 0.161 0.000 0.838 229 D CB 1.258 42.139 40.800 0.134 0.000 1.124 229 D HN 0.577 nan 8.370 nan 0.000 0.475 230 C N 2.927 122.324 119.300 0.162 0.000 2.913 230 C HA 0.207 4.672 4.460 0.009 0.000 0.246 230 C C 1.799 176.758 174.990 -0.052 0.000 1.857 230 C CA -0.530 58.475 59.018 -0.023 0.000 1.690 230 C CB -1.087 26.505 27.740 -0.247 0.000 3.235 230 C HN 0.520 nan 8.230 nan 0.000 0.475 231 S N 0.945 116.697 115.700 0.086 0.000 2.453 231 S HA 0.055 4.530 4.470 0.009 0.000 0.231 231 S C 1.063 175.699 174.600 0.060 0.000 1.005 231 S CA 0.888 59.146 58.200 0.096 0.000 0.949 231 S CB -0.116 63.166 63.200 0.136 0.000 0.774 231 S HN 0.587 nan 8.310 nan 0.000 0.510 232 M N 3.022 122.656 119.600 0.057 0.000 2.429 232 M HA 0.281 4.766 4.480 0.009 0.000 0.334 232 M C -0.225 176.058 176.300 -0.028 0.000 1.560 232 M CA 0.881 56.200 55.300 0.032 0.000 1.291 232 M CB -0.656 31.942 32.600 -0.004 0.000 1.754 232 M HN 0.277 nan 8.290 nan 0.000 0.456 233 Q N 1.709 121.487 119.800 -0.037 0.000 2.416 233 Q HA 0.609 4.954 4.340 0.009 0.000 0.281 233 Q C -0.791 175.139 176.000 -0.117 0.000 1.067 233 Q CA -0.876 54.880 55.803 -0.079 0.000 0.809 233 Q CB 3.600 32.297 28.738 -0.069 0.000 1.418 233 Q HN 0.535 nan 8.270 nan 0.000 0.411 234 R N 1.243 121.647 120.500 -0.160 0.000 2.502 234 R HA 0.361 4.707 4.340 0.009 0.000 0.300 234 R C -0.817 175.339 176.300 -0.241 0.000 0.984 234 R CA -0.312 55.648 56.100 -0.234 0.000 0.882 234 R CB 0.809 30.916 30.300 -0.321 0.000 1.180 234 R HN 0.729 nan 8.270 nan 0.000 0.444 235 R N 3.963 124.284 120.500 -0.298 0.000 3.416 235 R HA -0.195 4.151 4.340 0.009 0.000 0.263 235 R C -0.512 175.658 176.300 -0.216 0.000 1.053 235 R CA 1.085 57.006 56.100 -0.298 0.000 0.705 235 R CB -1.780 28.423 30.300 -0.162 0.000 1.124 235 R HN 0.939 nan 8.270 nan 0.000 0.444 236 H N -3.535 115.509 119.070 -0.043 0.000 3.010 236 H HA -0.218 4.343 4.556 0.009 0.000 0.272 236 H C 0.295 175.585 175.328 -0.063 0.000 1.151 236 H CA 1.710 57.735 56.048 -0.039 0.000 1.159 236 H CB -1.083 28.672 29.762 -0.013 0.000 1.295 236 H HN 0.632 nan 8.280 nan 0.000 0.344 237 Q N 1.576 121.361 119.800 -0.026 0.000 2.303 237 Q HA 0.358 4.703 4.340 0.009 0.000 0.257 237 Q C -0.363 175.586 176.000 -0.085 0.000 0.941 237 Q CA -0.639 55.131 55.803 -0.055 0.000 0.931 237 Q CB 0.893 29.594 28.738 -0.063 0.000 1.215 237 Q HN 0.190 nan 8.270 nan 0.000 0.437 238 K N 2.334 122.672 120.400 -0.103 0.000 2.448 238 K HA 0.047 4.372 4.320 0.009 0.000 0.278 238 K C -0.020 176.527 176.600 -0.087 0.000 1.009 238 K CA -0.128 56.088 56.287 -0.118 0.000 0.995 238 K CB 0.903 33.310 32.500 -0.156 0.000 0.917 238 K HN 0.479 nan 8.250 nan 0.000 0.481 239 V N 2.238 122.108 119.914 -0.074 0.000 3.013 239 V HA 0.030 4.156 4.120 0.009 0.000 0.238 239 V C 0.070 176.135 176.094 -0.049 0.000 1.161 239 V CA 0.208 62.475 62.300 -0.055 0.000 1.170 239 V CB 1.110 32.899 31.823 -0.056 0.000 0.917 239 V HN 0.453 nan 8.190 nan 0.000 0.478 240 V N 0.975 120.856 119.914 -0.055 0.000 2.656 240 V HA 0.587 4.713 4.120 0.009 0.000 0.307 240 V C -1.094 175.002 176.094 0.004 0.000 1.051 240 V CA -0.591 61.686 62.300 -0.038 0.000 0.893 240 V CB 2.037 33.794 31.823 -0.110 0.000 0.999 240 V HN 0.431 nan 8.190 nan 0.000 0.426 241 E N 2.617 122.834 120.200 0.029 0.000 2.288 241 E HA 0.720 5.076 4.350 0.009 0.000 0.268 241 E C -1.028 175.626 176.600 0.090 0.000 0.885 241 E CA -0.792 55.636 56.400 0.046 0.000 0.767 241 E CB 2.521 32.225 29.700 0.006 0.000 1.220 241 E HN 0.875 nan 8.360 nan 0.000 0.427 242 E N 0.395 120.655 120.200 0.101 0.000 2.408 242 E HA 0.856 5.211 4.350 0.009 0.000 0.275 242 E C -1.541 175.046 176.600 -0.023 0.000 0.935 242 E CA -1.486 54.964 56.400 0.083 0.000 0.775 242 E CB 1.923 31.760 29.700 0.228 0.000 1.277 242 E HN 0.426 nan 8.360 nan 0.000 0.455 243 A N 1.950 124.651 122.820 -0.198 0.000 2.486 243 A HA 0.687 5.013 4.320 0.009 0.000 0.300 243 A C -2.758 174.478 177.584 -0.579 0.000 1.048 243 A CA -1.577 50.318 52.037 -0.237 0.000 0.696 243 A CB 1.587 20.533 19.000 -0.090 0.000 1.278 243 A HN 0.539 nan 8.150 nan 0.000 0.405 244 P HA 0.406 nan 4.420 nan 0.000 0.277 244 P C -0.107 177.158 177.300 -0.057 0.000 1.276 244 P CA -0.120 62.907 63.100 -0.122 0.000 0.788 244 P CB 0.733 32.416 31.700 -0.029 0.000 1.114 245 A N 0.673 123.494 122.820 0.002 0.000 2.362 245 A HA 0.470 4.796 4.320 0.009 0.000 0.276 245 A C -2.166 175.436 177.584 0.030 0.000 1.153 245 A CA -1.544 50.509 52.037 0.026 0.000 0.813 245 A CB -1.258 17.734 19.000 -0.014 0.000 1.081 245 A HN 0.347 nan 8.150 nan 0.000 0.507 246 P HA 0.207 nan 4.420 nan 0.000 0.265 246 P C 1.180 178.475 177.300 -0.010 0.000 1.187 246 P CA 1.900 65.006 63.100 0.011 0.000 0.766 246 P CB 0.646 32.321 31.700 -0.043 0.000 0.820 247 G N 2.441 111.232 108.800 -0.016 0.000 2.234 247 G HA2 -0.222 3.743 3.960 0.009 0.000 0.260 247 G HA3 -0.222 3.743 3.960 0.009 0.000 0.260 247 G C 0.189 175.090 174.900 0.003 0.000 0.987 247 G CA -0.406 44.697 45.100 0.005 0.000 0.625 247 G HN 0.489 nan 8.290 nan 0.000 0.532 248 I N 3.432 123.979 120.570 -0.038 0.000 2.363 248 I HA 0.260 4.435 4.170 0.009 0.000 0.292 248 I C 1.506 177.624 176.117 0.001 0.000 1.075 248 I CA 0.306 61.575 61.300 -0.052 0.000 1.333 248 I CB -0.225 37.721 38.000 -0.088 0.000 1.415 248 I HN 0.361 nan 8.210 nan 0.000 0.502 249 T N 4.913 119.479 114.554 0.019 0.000 2.868 249 T HA 0.241 4.596 4.350 0.009 0.000 0.292 249 T C -1.634 173.087 174.700 0.036 0.000 1.028 249 T CA -1.397 60.719 62.100 0.027 0.000 1.059 249 T CB 0.902 69.786 68.868 0.027 0.000 0.991 249 T HN 0.302 nan 8.240 nan 0.000 0.531 250 P HA -0.181 nan 4.420 nan 0.000 0.216 250 P C 1.713 179.047 177.300 0.056 0.000 1.153 250 P CA 1.191 64.324 63.100 0.054 0.000 0.858 250 P CB 0.038 31.770 31.700 0.052 0.000 0.789 251 E N -0.124 120.105 120.200 0.048 0.000 2.072 251 E HA -0.139 4.216 4.350 0.009 0.000 0.191 251 E C 2.215 178.855 176.600 0.066 0.000 0.985 251 E CA 1.048 57.480 56.400 0.053 0.000 0.801 251 E CB -1.405 28.318 29.700 0.039 0.000 0.750 251 E HN 0.287 nan 8.360 nan 0.000 0.452 252 L N 0.687 121.945 121.223 0.059 0.000 2.046 252 L HA -0.136 4.210 4.340 0.009 0.000 0.208 252 L C 3.120 180.024 176.870 0.056 0.000 1.077 252 L CA 1.476 56.373 54.840 0.096 0.000 0.747 252 L CB -0.360 41.778 42.059 0.132 0.000 0.896 252 L HN 0.127 nan 8.230 nan 0.000 0.432 253 R N 0.195 120.704 120.500 0.016 0.000 2.080 253 R HA -0.236 4.109 4.340 0.009 0.000 0.236 253 R C 2.481 178.692 176.300 -0.148 0.000 1.137 253 R CA 1.838 57.908 56.100 -0.050 0.000 0.943 253 R CB -0.256 30.069 30.300 0.041 0.000 0.846 253 R HN 0.184 nan 8.270 nan 0.000 0.431 254 R N -0.758 119.722 120.500 -0.032 0.000 2.083 254 R HA -0.230 4.115 4.340 0.009 0.000 0.237 254 R C 2.231 178.412 176.300 -0.198 0.000 1.137 254 R CA 2.012 58.076 56.100 -0.059 0.000 0.951 254 R CB -0.575 29.761 30.300 0.061 0.000 0.851 254 R HN 0.362 nan 8.270 nan 0.000 0.434 255 Y N 0.721 120.893 120.300 -0.213 0.000 2.053 255 Y HA -0.289 4.266 4.550 0.009 0.000 0.277 255 Y C 2.088 177.761 175.900 -0.377 0.000 1.159 255 Y CA 2.101 60.066 58.100 -0.224 0.000 1.125 255 Y CB -0.386 37.994 38.460 -0.133 0.000 0.969 255 Y HN 0.122 nan 8.280 nan 0.000 0.492 256 I N 0.542 120.931 120.570 -0.303 0.000 2.353 256 I HA -0.073 4.103 4.170 0.009 0.000 0.248 256 I C 2.437 178.111 176.117 -0.738 0.000 1.119 256 I CA 1.760 62.655 61.300 -0.675 0.000 1.417 256 I CB -1.079 36.120 38.000 -1.335 0.000 1.078 256 I HN 0.339 nan 8.210 nan 0.000 0.421 257 G N -0.401 107.868 108.800 -0.885 0.000 2.421 257 G HA2 -0.233 3.732 3.960 0.009 0.000 0.216 257 G HA3 -0.233 3.732 3.960 0.009 0.000 0.216 257 G C 1.571 175.816 174.900 -1.091 0.000 1.171 257 G CA 0.742 44.987 45.100 -1.425 0.000 0.775 257 G HN 0.477 nan 8.290 nan 0.000 0.543 258 E N 0.033 119.756 120.200 -0.795 0.000 2.110 258 E HA -0.083 4.273 4.350 0.009 0.000 0.193 258 E C 2.749 179.149 176.600 -0.333 0.000 0.988 258 E CA 0.505 56.695 56.400 -0.351 0.000 0.804 258 E CB -0.059 29.498 29.700 -0.239 0.000 0.745 258 E HN 0.318 nan 8.360 nan 0.000 0.458 259 R N -0.045 120.186 120.500 -0.449 0.000 2.092 259 R HA -0.084 4.261 4.340 0.009 0.000 0.231 259 R C 2.447 178.495 176.300 -0.420 0.000 1.119 259 R CA 1.277 57.132 56.100 -0.408 0.000 0.970 259 R CB -0.301 29.725 30.300 -0.456 0.000 0.864 259 R HN 0.223 nan 8.270 nan 0.000 0.440 260 C N -0.194 118.792 119.300 -0.524 0.000 2.446 260 C HA -0.029 4.436 4.460 0.009 0.000 0.277 260 C C 2.878 177.644 174.990 -0.373 0.000 1.275 260 C CA 0.754 59.318 59.018 -0.757 0.000 1.727 260 C CB -0.903 26.417 27.740 -0.700 0.000 2.010 260 C HN 0.606 nan 8.230 nan 0.000 0.486 261 A N 0.557 123.283 122.820 -0.156 0.000 1.902 261 A HA -0.241 4.084 4.320 0.009 0.000 0.217 261 A C 2.228 179.797 177.584 -0.025 0.000 1.181 261 A CA 2.090 54.131 52.037 0.007 0.000 0.623 261 A CB -0.612 18.454 19.000 0.110 0.000 0.818 261 A HN 0.699 nan 8.150 nan 0.000 0.443 262 K N -0.240 120.105 120.400 -0.092 0.000 2.057 262 K HA -0.089 4.236 4.320 0.009 0.000 0.207 262 K C 2.131 178.690 176.600 -0.067 0.000 1.049 262 K CA 1.263 57.503 56.287 -0.078 0.000 0.931 262 K CB -0.360 32.073 32.500 -0.112 0.000 0.714 262 K HN 0.342 nan 8.250 nan 0.000 0.440 263 A N 1.049 123.795 122.820 -0.123 0.000 1.908 263 A HA -0.188 4.137 4.320 0.009 0.000 0.218 263 A C 2.444 180.066 177.584 0.064 0.000 1.181 263 A CA 1.721 53.716 52.037 -0.070 0.000 0.627 263 A CB -1.086 17.809 19.000 -0.176 0.000 0.818 263 A HN 0.589 nan 8.150 nan 0.000 0.445 264 C N -1.212 118.160 119.300 0.119 0.000 2.398 264 C HA -0.108 4.357 4.460 0.009 0.000 0.276 264 C C 2.743 177.830 174.990 0.161 0.000 1.222 264 C CA 1.232 60.370 59.018 0.200 0.000 1.746 264 C CB -1.347 26.525 27.740 0.220 0.000 2.039 264 C HN 0.482 nan 8.230 nan 0.000 0.470 265 V N 1.038 121.008 119.914 0.092 0.000 2.358 265 V HA -0.185 3.940 4.120 0.009 0.000 0.246 265 V C 2.073 178.197 176.094 0.050 0.000 1.047 265 V CA 2.258 64.597 62.300 0.064 0.000 1.035 265 V CB -0.774 31.069 31.823 0.033 0.000 0.658 265 V HN 0.437 nan 8.190 nan 0.000 0.452 266 D N 0.530 120.951 120.400 0.034 0.000 2.149 266 D HA -0.131 4.515 4.640 0.009 0.000 0.198 266 D C 1.814 178.135 176.300 0.035 0.000 0.990 266 D CA 1.790 55.801 54.000 0.019 0.000 0.839 266 D CB -0.185 40.612 40.800 -0.006 0.000 0.948 266 D HN 0.674 nan 8.370 nan 0.000 0.460 267 I N -4.271 116.340 120.570 0.068 0.000 3.883 267 I HA 0.343 4.518 4.170 0.009 0.000 0.326 267 I C 1.073 177.249 176.117 0.099 0.000 1.283 267 I CA 0.334 61.684 61.300 0.083 0.000 1.161 267 I CB 0.076 38.140 38.000 0.107 0.000 1.012 267 I HN -0.015 nan 8.210 nan 0.000 0.421 268 G N 1.630 110.487 108.800 0.095 0.000 2.221 268 G HA2 -0.361 3.604 3.960 0.009 0.000 0.265 268 G HA3 -0.361 3.604 3.960 0.009 0.000 0.265 268 G C 0.016 174.969 174.900 0.088 0.000 1.041 268 G CA 0.250 45.393 45.100 0.072 0.000 0.807 268 G HN 0.666 nan 8.290 nan 0.000 0.502 269 Y N 0.408 120.729 120.300 0.034 0.000 2.597 269 Y HA 0.382 4.938 4.550 0.009 0.000 0.336 269 Y C 1.001 176.919 175.900 0.030 0.000 1.216 269 Y CA 0.465 58.587 58.100 0.036 0.000 1.463 269 Y CB 0.484 38.979 38.460 0.059 0.000 1.303 269 Y HN 0.377 nan 8.280 nan 0.000 0.576 270 R N 4.141 124.252 120.500 -0.649 0.000 2.514 270 R HA 0.554 4.900 4.340 0.009 0.000 0.296 270 R C -0.435 175.576 176.300 -0.481 0.000 1.012 270 R CA 0.270 56.150 56.100 -0.366 0.000 0.897 270 R CB 1.032 31.194 30.300 -0.229 0.000 1.184 270 R HN 1.006 nan 8.270 nan 0.000 0.440 271 G N 1.996 110.695 108.800 -0.167 0.000 2.447 271 G HA2 0.074 4.039 3.960 0.009 0.000 0.220 271 G HA3 0.074 4.039 3.960 0.009 0.000 0.220 271 G C -1.181 173.799 174.900 0.133 0.000 1.261 271 G CA -0.448 44.609 45.100 -0.073 0.000 1.000 271 G HN 0.823 nan 8.290 nan 0.000 0.515 272 A N -0.504 122.388 122.820 0.120 0.000 2.340 272 A HA 0.962 5.287 4.320 0.009 0.000 0.268 272 A C 0.826 178.583 177.584 0.288 0.000 1.100 272 A CA 1.139 53.281 52.037 0.175 0.000 0.803 272 A CB 0.999 20.046 19.000 0.078 0.000 1.043 272 A HN 2.563 nan 8.150 nan 0.000 0.488 273 G N -0.532 108.372 108.800 0.173 0.000 2.660 273 G HA2 0.596 4.562 3.960 0.009 0.000 0.290 273 G HA3 0.596 4.562 3.960 0.009 0.000 0.290 273 G C -1.161 173.676 174.900 -0.104 0.000 1.432 273 G CA -0.350 44.735 45.100 -0.025 0.000 0.807 273 G HN 0.801 nan 8.290 nan 0.000 0.485 274 T N 0.525 114.955 114.554 -0.206 0.000 2.881 274 T HA 0.514 4.870 4.350 0.009 0.000 0.290 274 T C -1.312 173.228 174.700 -0.267 0.000 1.000 274 T CA -0.183 61.854 62.100 -0.105 0.000 0.978 274 T CB 1.083 69.951 68.868 0.001 0.000 0.997 274 T HN 0.294 nan 8.240 nan 0.000 0.443 275 F N 2.379 122.327 119.950 -0.003 0.000 2.371 275 F HA 0.341 4.874 4.527 0.010 0.000 0.363 275 F C 1.080 176.756 175.800 -0.207 0.000 1.122 275 F CA -0.803 57.151 58.000 -0.076 0.000 1.129 275 F CB 0.780 39.799 39.000 0.032 0.000 1.173 275 F HN 0.423 nan 8.300 nan 0.000 0.489 276 E N 3.901 123.940 120.200 -0.268 0.000 2.227 276 E HA 0.415 4.770 4.350 0.009 0.000 0.282 276 E C -1.151 175.074 176.600 -0.625 0.000 1.015 276 E CA -0.386 55.809 56.400 -0.343 0.000 0.823 276 E CB 1.249 30.775 29.700 -0.290 0.000 1.081 276 E HN 0.351 nan 8.360 nan 0.000 0.396 277 F N 1.524 121.412 119.950 -0.104 0.000 2.577 277 F HA 0.387 4.920 4.527 0.009 0.000 0.318 277 F C -0.063 175.741 175.800 0.006 0.000 1.065 277 F CA -0.977 57.062 58.000 0.064 0.000 0.929 277 F CB 1.110 40.317 39.000 0.346 0.000 1.237 277 F HN 0.162 nan 8.300 nan 0.000 0.468 278 L N 2.477 123.885 121.223 0.309 0.000 2.312 278 L HA 0.381 4.726 4.340 0.009 0.000 0.281 278 L C -1.049 176.064 176.870 0.405 0.000 1.070 278 L CA -0.470 54.529 54.840 0.265 0.000 0.805 278 L CB 1.179 43.340 42.059 0.169 0.000 1.174 278 L HN 0.546 nan 8.230 nan 0.000 0.434 279 F N 3.504 123.505 119.950 0.084 0.000 2.460 279 F HA 0.479 5.012 4.527 0.009 0.000 0.341 279 F C -0.325 175.443 175.800 -0.053 0.000 1.130 279 F CA -0.238 57.698 58.000 -0.107 0.000 0.962 279 F CB 1.195 40.021 39.000 -0.290 0.000 1.171 279 F HN 0.465 nan 8.300 nan 0.000 0.436 280 E N 4.764 124.656 120.200 -0.513 0.000 2.321 280 E HA 0.237 4.592 4.350 0.009 0.000 0.278 280 E C -0.831 175.494 176.600 -0.458 0.000 0.902 280 E CA -0.668 55.501 56.400 -0.385 0.000 0.758 280 E CB 1.163 30.800 29.700 -0.105 0.000 1.213 280 E HN 0.736 nan 8.360 nan 0.000 0.426 281 N N 2.332 120.791 118.700 -0.403 0.000 2.727 281 N HA -0.223 4.522 4.740 0.009 0.000 0.249 281 N C 0.478 175.752 175.510 -0.393 0.000 1.048 281 N CA 1.511 54.382 53.050 -0.297 0.000 0.714 281 N CB -1.390 37.006 38.487 -0.151 0.000 0.959 281 N HN 0.965 nan 8.380 nan 0.000 0.544 282 G N -1.147 107.240 108.800 -0.690 0.000 2.168 282 G HA2 -0.320 3.645 3.960 0.009 0.000 0.257 282 G HA3 -0.320 3.645 3.960 0.009 0.000 0.257 282 G C -0.278 174.328 174.900 -0.489 0.000 0.997 282 G CA 0.786 45.559 45.100 -0.544 0.000 0.708 282 G HN 0.529 nan 8.290 nan 0.000 0.520 283 E N -0.914 118.859 120.200 -0.711 0.000 2.222 283 E HA 0.597 4.952 4.350 0.009 0.000 0.267 283 E C -0.631 175.616 176.600 -0.587 0.000 0.884 283 E CA -0.761 55.333 56.400 -0.509 0.000 0.764 283 E CB 1.339 30.773 29.700 -0.442 0.000 1.169 283 E HN 0.109 nan 8.360 nan 0.000 0.413 284 F N 1.422 121.190 119.950 -0.303 0.000 2.397 284 F HA 0.370 4.902 4.527 0.009 0.000 0.331 284 F C -0.221 175.349 175.800 -0.384 0.000 1.090 284 F CA -0.428 57.462 58.000 -0.183 0.000 1.065 284 F CB 0.825 39.584 39.000 -0.401 0.000 1.184 284 F HN 0.312 nan 8.300 nan 0.000 0.499 285 Y N 2.409 123.044 120.300 0.559 0.000 2.331 285 Y HA 0.259 4.815 4.550 0.009 0.000 0.326 285 Y C -0.474 175.769 175.900 0.572 0.000 1.020 285 Y CA -1.315 57.074 58.100 0.482 0.000 1.136 285 Y CB 1.206 39.815 38.460 0.248 0.000 1.157 285 Y HN 0.493 nan 8.280 nan 0.000 0.444 286 F N 5.670 125.923 119.950 0.505 0.000 2.578 286 F HA 0.185 4.717 4.527 0.009 0.000 0.376 286 F C 0.883 176.699 175.800 0.027 0.000 1.085 286 F CA 0.171 58.181 58.000 0.017 0.000 1.260 286 F CB 0.633 39.639 39.000 0.009 0.000 1.095 286 F HN 0.585 nan 8.300 nan 0.000 0.573 287 I N 0.919 120.945 120.570 -0.906 0.000 4.124 287 I HA 0.378 4.553 4.170 0.009 0.000 0.311 287 I C -0.756 174.746 176.117 -1.025 0.000 1.259 287 I CA -0.060 60.826 61.300 -0.690 0.000 1.315 287 I CB 0.160 37.992 38.000 -0.280 0.000 1.223 287 I HN 0.603 nan 8.210 nan 0.000 0.441 288 E N 1.354 120.679 120.200 -1.458 0.000 2.392 288 E HA 0.371 4.726 4.350 0.009 0.000 0.281 288 E C -1.468 174.853 176.600 -0.465 0.000 1.088 288 E CA -0.861 55.037 56.400 -0.837 0.000 0.850 288 E CB 1.529 31.030 29.700 -0.332 0.000 1.267 288 E HN 0.165 nan 8.360 nan 0.000 0.438 289 M N 2.543 122.110 119.600 -0.056 0.000 2.167 289 M HA 0.376 4.861 4.480 0.009 0.000 0.333 289 M C -1.432 174.774 176.300 -0.156 0.000 1.030 289 M CA -0.699 54.495 55.300 -0.177 0.000 0.963 289 M CB 1.130 33.559 32.600 -0.284 0.000 1.589 289 M HN 0.454 nan 8.290 nan 0.000 0.431 290 N N 3.862 122.463 118.700 -0.165 0.000 2.406 290 N HA 0.133 4.878 4.740 0.009 0.000 0.251 290 N C -0.253 175.231 175.510 -0.043 0.000 1.069 290 N CA 0.005 53.014 53.050 -0.067 0.000 0.947 290 N CB 1.074 39.542 38.487 -0.031 0.000 1.111 290 N HN 0.603 nan 8.380 nan 0.000 0.497 291 T N 0.618 115.201 114.554 0.049 0.000 3.783 291 T HA 0.415 4.770 4.350 0.009 0.000 0.262 291 T C 0.367 175.194 174.700 0.211 0.000 1.381 291 T CA -0.688 61.528 62.100 0.194 0.000 1.155 291 T CB -0.463 68.554 68.868 0.249 0.000 1.256 291 T HN 0.727 nan 8.240 nan 0.000 0.807 292 R N -0.821 119.781 120.500 0.169 0.000 2.993 292 R HA 0.518 4.863 4.340 0.009 0.000 0.288 292 R C -1.600 174.771 176.300 0.117 0.000 0.982 292 R CA -1.216 54.965 56.100 0.135 0.000 0.832 292 R CB 0.041 30.433 30.300 0.153 0.000 1.340 292 R HN 0.147 nan 8.270 nan 0.000 0.516 293 I N 1.022 121.661 120.570 0.117 0.000 2.836 293 I HA 0.103 4.278 4.170 0.009 0.000 0.285 293 I C -0.079 176.141 176.117 0.172 0.000 1.174 293 I CA 0.450 61.814 61.300 0.107 0.000 1.405 293 I CB 1.044 39.067 38.000 0.039 0.000 1.385 293 I HN 0.610 nan 8.210 nan 0.000 0.594 294 Q N 3.579 123.477 119.800 0.163 0.000 2.222 294 Q HA 0.337 4.682 4.340 0.009 0.000 0.252 294 Q C 0.680 176.781 176.000 0.168 0.000 0.926 294 Q CA -0.370 55.504 55.803 0.118 0.000 0.899 294 Q CB 1.766 30.563 28.738 0.098 0.000 1.250 294 Q HN 0.589 nan 8.270 nan 0.000 0.441 295 V N 2.160 121.977 119.914 -0.161 0.000 2.282 295 V HA -0.303 3.823 4.120 0.009 0.000 0.249 295 V C 1.402 177.471 176.094 -0.042 0.000 1.057 295 V CA 2.434 64.581 62.300 -0.255 0.000 1.032 295 V CB -0.815 30.709 31.823 -0.498 0.000 0.645 295 V HN 0.898 nan 8.190 nan 0.000 0.447 296 A N -0.210 122.584 122.820 -0.043 0.000 2.276 296 A HA -0.037 4.288 4.320 0.009 0.000 0.212 296 A C 1.889 179.449 177.584 -0.040 0.000 1.230 296 A CA 0.531 52.536 52.037 -0.055 0.000 0.844 296 A CB -0.936 18.047 19.000 -0.029 0.000 0.860 296 A HN 0.867 nan 8.150 nan 0.000 0.486 297 H N -0.312 118.774 119.070 0.027 0.000 2.394 297 H HA -0.108 4.453 4.556 0.008 0.000 0.297 297 H C -1.167 174.182 175.328 0.034 0.000 1.113 297 H CA 1.849 57.922 56.048 0.042 0.000 1.277 297 H CB -1.895 27.902 29.762 0.059 0.000 1.370 297 H HN 0.353 nan 8.280 nan 0.000 0.506 298 P HA -0.133 nan 4.420 nan 0.000 0.218 298 P C 2.280 179.537 177.300 -0.073 0.000 1.148 298 P CA 1.876 64.827 63.100 -0.250 0.000 0.822 298 P CB -0.247 31.279 31.700 -0.291 0.000 0.784 299 V N -3.732 116.154 119.914 -0.047 0.000 2.407 299 V HA -0.216 3.909 4.120 0.009 0.000 0.248 299 V C 1.914 178.018 176.094 0.017 0.000 1.055 299 V CA 2.489 64.790 62.300 0.002 0.000 1.049 299 V CB -2.239 29.586 31.823 0.003 0.000 0.662 299 V HN 0.057 nan 8.190 nan 0.000 0.455 300 T N 0.500 115.071 114.554 0.028 0.000 2.777 300 T HA -0.123 4.232 4.350 0.009 0.000 0.266 300 T C 1.806 176.531 174.700 0.043 0.000 1.040 300 T CA 1.942 64.069 62.100 0.045 0.000 1.141 300 T CB -0.332 68.581 68.868 0.074 0.000 0.868 300 T HN 0.702 nan 8.240 nan 0.000 0.444 301 E N 0.862 121.090 120.200 0.046 0.000 2.085 301 E HA -0.119 4.237 4.350 0.009 0.000 0.194 301 E C 2.234 178.829 176.600 -0.008 0.000 0.994 301 E CA 1.011 57.431 56.400 0.034 0.000 0.801 301 E CB -0.174 29.557 29.700 0.052 0.000 0.743 301 E HN 0.362 nan 8.360 nan 0.000 0.453 302 M N 0.399 119.991 119.600 -0.013 0.000 2.159 302 M HA -0.096 4.389 4.480 0.009 0.000 0.263 302 M C 2.569 178.819 176.300 -0.083 0.000 1.063 302 M CA 1.286 56.541 55.300 -0.075 0.000 1.110 302 M CB -0.879 31.740 32.600 0.031 0.000 1.374 302 M HN 0.229 nan 8.290 nan 0.000 0.411 303 I N -2.435 118.164 120.570 0.048 0.000 3.419 303 I HA 0.017 4.193 4.170 0.009 0.000 0.286 303 I C 1.741 177.895 176.117 0.062 0.000 1.268 303 I CA 1.154 62.521 61.300 0.111 0.000 1.414 303 I CB -0.480 37.581 38.000 0.102 0.000 1.074 303 I HN 0.237 nan 8.210 nan 0.000 0.457 304 T N -3.729 110.840 114.554 0.025 0.000 2.955 304 T HA 0.439 4.795 4.350 0.009 0.000 0.251 304 T C 1.652 176.358 174.700 0.010 0.000 1.002 304 T CA 0.515 62.629 62.100 0.024 0.000 0.970 304 T CB 0.474 69.351 68.868 0.014 0.000 1.091 304 T HN 0.566 nan 8.240 nan 0.000 0.495 305 G N 1.201 109.993 108.800 -0.014 0.000 2.179 305 G HA2 -0.233 3.732 3.960 0.009 0.000 0.260 305 G HA3 -0.233 3.732 3.960 0.009 0.000 0.260 305 G C 0.069 174.968 174.900 -0.001 0.000 0.977 305 G CA 0.073 45.161 45.100 -0.019 0.000 0.641 305 G HN 0.777 nan 8.290 nan 0.000 0.533 306 V N 1.762 121.680 119.914 0.008 0.000 2.461 306 V HA 0.388 4.513 4.120 0.009 0.000 0.275 306 V C 0.298 176.410 176.094 0.031 0.000 1.047 306 V CA -0.558 61.751 62.300 0.015 0.000 0.955 306 V CB 1.731 33.561 31.823 0.012 0.000 0.988 306 V HN 0.341 nan 8.190 nan 0.000 0.471 307 D N 4.525 124.942 120.400 0.029 0.000 2.352 307 D HA 0.186 4.832 4.640 0.009 0.000 0.245 307 D C 0.881 177.205 176.300 0.040 0.000 1.224 307 D CA -0.005 54.020 54.000 0.041 0.000 0.879 307 D CB 1.275 42.092 40.800 0.028 0.000 1.057 307 D HN 0.452 nan 8.370 nan 0.000 0.491 308 L N 4.062 125.322 121.223 0.062 0.000 2.156 308 L HA -0.123 4.222 4.340 0.009 0.000 0.208 308 L C 2.103 178.964 176.870 -0.014 0.000 1.095 308 L CA 0.357 55.217 54.840 0.032 0.000 0.770 308 L CB -0.107 41.985 42.059 0.055 0.000 0.914 308 L HN 0.509 nan 8.230 nan 0.000 0.439 309 I N 0.094 120.642 120.570 -0.037 0.000 2.202 309 I HA -0.228 3.947 4.170 0.009 0.000 0.242 309 I C 2.422 178.541 176.117 0.003 0.000 1.091 309 I CA 1.440 62.719 61.300 -0.036 0.000 1.368 309 I CB -1.019 36.938 38.000 -0.072 0.000 1.058 309 I HN 0.262 nan 8.210 nan 0.000 0.410 310 K N 0.525 120.928 120.400 0.004 0.000 2.103 310 K HA -0.200 4.125 4.320 0.009 0.000 0.207 310 K C 1.998 178.600 176.600 0.004 0.000 1.048 310 K CA 1.129 57.420 56.287 0.006 0.000 0.930 310 K CB -0.039 32.465 32.500 0.008 0.000 0.716 310 K HN 0.269 nan 8.250 nan 0.000 0.444 311 E N 1.117 121.320 120.200 0.005 0.000 2.051 311 E HA -0.187 4.168 4.350 0.009 0.000 0.192 311 E C 2.070 178.665 176.600 -0.007 0.000 0.991 311 E CA 1.186 57.588 56.400 0.002 0.000 0.799 311 E CB -0.112 29.594 29.700 0.010 0.000 0.748 311 E HN 0.369 nan 8.360 nan 0.000 0.449 312 Q N 0.153 119.946 119.800 -0.010 0.000 2.112 312 Q HA -0.152 4.194 4.340 0.009 0.000 0.206 312 Q C 2.471 178.439 176.000 -0.053 0.000 0.987 312 Q CA 1.224 57.001 55.803 -0.042 0.000 0.858 312 Q CB -0.202 28.512 28.738 -0.040 0.000 0.905 312 Q HN 0.268 nan 8.270 nan 0.000 0.420 313 L N -0.103 121.110 121.223 -0.017 0.000 2.056 313 L HA -0.171 4.175 4.340 0.009 0.000 0.207 313 L C 2.521 179.378 176.870 -0.021 0.000 1.078 313 L CA 1.083 55.915 54.840 -0.014 0.000 0.749 313 L CB -0.353 41.712 42.059 0.010 0.000 0.901 313 L HN 0.145 nan 8.230 nan 0.000 0.433 314 R N 0.172 120.664 120.500 -0.015 0.000 2.073 314 R HA -0.127 4.218 4.340 0.009 0.000 0.234 314 R C 2.310 178.598 176.300 -0.020 0.000 1.134 314 R CA 1.436 57.528 56.100 -0.013 0.000 0.952 314 R CB -0.468 29.828 30.300 -0.008 0.000 0.850 314 R HN 0.311 nan 8.270 nan 0.000 0.433 315 I N 0.684 121.238 120.570 -0.026 0.000 2.179 315 I HA -0.268 3.908 4.170 0.009 0.000 0.242 315 I C 2.570 178.661 176.117 -0.044 0.000 1.088 315 I CA 1.348 62.629 61.300 -0.033 0.000 1.357 315 I CB -0.384 37.593 38.000 -0.037 0.000 1.051 315 I HN 0.194 nan 8.210 nan 0.000 0.409 316 A N 0.513 123.297 122.820 -0.059 0.000 2.019 316 A HA -0.061 4.264 4.320 0.009 0.000 0.219 316 A C 2.373 179.935 177.584 -0.038 0.000 1.164 316 A CA 1.573 53.572 52.037 -0.064 0.000 0.644 316 A CB -0.636 18.305 19.000 -0.097 0.000 0.805 316 A HN 0.441 nan 8.150 nan 0.000 0.449 317 A N -1.876 120.928 122.820 -0.028 0.000 2.206 317 A HA 0.397 4.722 4.320 0.009 0.000 0.211 317 A C 1.768 179.343 177.584 -0.016 0.000 1.158 317 A CA 1.263 53.290 52.037 -0.017 0.000 0.761 317 A CB -0.781 18.212 19.000 -0.012 0.000 0.801 317 A HN 1.831 nan 8.150 nan 0.000 0.473 318 G N -1.478 107.311 108.800 -0.020 0.000 2.159 318 G HA2 -0.209 3.756 3.960 0.009 0.000 0.227 318 G HA3 -0.209 3.756 3.960 0.009 0.000 0.227 318 G C 0.022 174.914 174.900 -0.014 0.000 0.986 318 G CA 0.124 45.214 45.100 -0.018 0.000 0.651 318 G HN 0.582 nan 8.290 nan 0.000 0.523 319 Q N 1.119 120.911 119.800 -0.013 0.000 2.373 319 Q HA 0.377 4.722 4.340 0.009 0.000 0.255 319 Q C -1.962 174.032 176.000 -0.009 0.000 0.980 319 Q CA -1.264 54.533 55.803 -0.010 0.000 0.882 319 Q CB 1.283 30.016 28.738 -0.009 0.000 1.249 319 Q HN 0.330 nan 8.270 nan 0.000 0.438 320 P HA 0.063 nan 4.420 nan 0.000 0.276 320 P C -0.328 176.970 177.300 -0.003 0.000 1.252 320 P CA -0.318 62.779 63.100 -0.004 0.000 0.802 320 P CB 0.677 32.374 31.700 -0.004 0.000 1.035 321 L N 1.211 122.434 121.223 -0.001 0.000 2.593 321 L HA -0.093 4.252 4.340 0.009 0.000 0.287 321 L C 1.941 178.807 176.870 -0.006 0.000 1.243 321 L CA 0.420 55.260 54.840 -0.001 0.000 0.890 321 L CB -0.088 41.972 42.059 0.001 0.000 1.134 321 L HN 0.539 nan 8.230 nan 0.000 0.502 322 S N 3.923 119.620 115.700 -0.006 0.000 2.561 322 S HA 0.099 4.574 4.470 0.009 0.000 0.225 322 S C 0.268 174.861 174.600 -0.011 0.000 0.977 322 S CA -0.084 58.112 58.200 -0.007 0.000 0.926 322 S CB -0.005 63.193 63.200 -0.004 0.000 0.769 322 S HN 0.556 nan 8.310 nan 0.000 0.533 323 I N 0.164 120.722 120.570 -0.019 0.000 2.656 323 I HA 0.502 4.677 4.170 0.009 0.000 0.292 323 I C -1.436 174.653 176.117 -0.046 0.000 1.144 323 I CA -0.947 60.333 61.300 -0.032 0.000 1.038 323 I CB 2.018 39.995 38.000 -0.038 0.000 1.244 323 I HN -0.101 nan 8.210 nan 0.000 0.420 324 K N 4.227 124.594 120.400 -0.056 0.000 2.090 324 K HA 0.274 4.600 4.320 0.009 0.000 0.249 324 K C 0.335 176.863 176.600 -0.120 0.000 0.995 324 K CA -0.509 55.737 56.287 -0.069 0.000 0.914 324 K CB 1.240 33.710 32.500 -0.051 0.000 1.057 324 K HN 0.536 nan 8.250 nan 0.000 0.462 325 Q N 1.783 121.501 119.800 -0.137 0.000 2.096 325 Q HA -0.224 4.122 4.340 0.009 0.000 0.204 325 Q C 1.569 177.420 176.000 -0.248 0.000 0.982 325 Q CA 1.958 57.624 55.803 -0.227 0.000 0.850 325 Q CB 0.026 28.638 28.738 -0.210 0.000 0.901 325 Q HN 0.643 nan 8.270 nan 0.000 0.422 326 E N -0.098 120.001 120.200 -0.167 0.000 2.409 326 E HA -0.202 4.153 4.350 0.009 0.000 0.198 326 E C 0.733 177.187 176.600 -0.243 0.000 1.024 326 E CA 1.213 57.519 56.400 -0.157 0.000 0.861 326 E CB -0.126 29.539 29.700 -0.059 0.000 0.788 326 E HN 0.609 nan 8.360 nan 0.000 0.521 327 E N 0.701 120.761 120.200 -0.233 0.000 2.479 327 E HA 0.111 4.466 4.350 0.009 0.000 0.193 327 E C -0.222 176.158 176.600 -0.367 0.000 1.049 327 E CA -0.111 56.162 56.400 -0.211 0.000 0.870 327 E CB 0.933 30.590 29.700 -0.071 0.000 0.944 327 E HN -0.003 nan 8.360 nan 0.000 0.492 328 V N 1.953 121.586 119.914 -0.468 0.000 2.385 328 V HA 0.159 4.284 4.120 0.009 0.000 0.269 328 V C -0.632 175.158 176.094 -0.506 0.000 1.043 328 V CA -0.275 61.799 62.300 -0.377 0.000 0.906 328 V CB 0.328 31.967 31.823 -0.308 0.000 0.995 328 V HN 0.184 nan 8.190 nan 0.000 0.467 329 H N 2.119 121.168 119.070 -0.035 0.000 2.609 329 H HA 0.514 5.076 4.556 0.009 0.000 0.344 329 H C -0.586 174.746 175.328 0.007 0.000 1.040 329 H CA -0.778 55.264 56.048 -0.011 0.000 1.216 329 H CB 1.979 31.740 29.762 -0.001 0.000 1.529 329 H HN 0.440 nan 8.280 nan 0.000 0.519 330 V N 4.212 124.205 119.914 0.131 0.000 2.427 330 V HA 0.232 4.358 4.120 0.009 0.000 0.268 330 V C 0.235 176.400 176.094 0.117 0.000 1.046 330 V CA -0.035 62.325 62.300 0.101 0.000 0.970 330 V CB 0.429 32.299 31.823 0.078 0.000 1.001 330 V HN 0.681 nan 8.190 nan 0.000 0.476 331 R N 3.808 124.387 120.500 0.132 0.000 2.575 331 R HA 0.632 4.977 4.340 0.009 0.000 0.293 331 R C 0.392 176.839 176.300 0.245 0.000 0.983 331 R CA 0.521 56.714 56.100 0.155 0.000 0.887 331 R CB 1.753 32.139 30.300 0.143 0.000 1.184 331 R HN 0.982 nan 8.270 nan 0.000 0.445 332 G N 2.171 111.071 108.800 0.166 0.000 2.562 332 G HA2 -0.304 3.661 3.960 0.009 0.000 0.250 332 G HA3 -0.304 3.661 3.960 0.009 0.000 0.250 332 G C -1.152 173.776 174.900 0.047 0.000 1.269 332 G CA 0.288 45.414 45.100 0.043 0.000 0.919 332 G HN 0.863 nan 8.290 nan 0.000 0.574 333 H N -0.920 118.002 119.070 -0.248 0.000 3.085 333 H HA 0.685 5.246 4.556 0.009 0.000 0.356 333 H C -0.193 175.067 175.328 -0.112 0.000 1.178 333 H CA 0.468 56.441 56.048 -0.125 0.000 1.214 333 H CB 1.531 31.204 29.762 -0.148 0.000 1.881 333 H HN 1.556 nan 8.280 nan 0.000 0.538 334 A N 3.243 126.032 122.820 -0.051 0.000 2.449 334 A HA 0.684 5.009 4.320 0.009 0.000 0.302 334 A C -1.533 176.116 177.584 0.109 0.000 1.048 334 A CA -0.567 51.528 52.037 0.097 0.000 0.708 334 A CB 1.530 20.617 19.000 0.145 0.000 1.274 334 A HN 0.409 nan 8.150 nan 0.000 0.410 335 V N 1.390 121.397 119.914 0.155 0.000 2.604 335 V HA 0.560 4.686 4.120 0.009 0.000 0.305 335 V C -0.197 175.967 176.094 0.117 0.000 1.043 335 V CA -0.504 61.900 62.300 0.172 0.000 0.888 335 V CB 1.740 33.705 31.823 0.237 0.000 0.995 335 V HN 0.977 nan 8.190 nan 0.000 0.429 336 E N 2.883 123.137 120.200 0.089 0.000 2.176 336 E HA 0.483 4.838 4.350 0.009 0.000 0.267 336 E C -1.548 175.081 176.600 0.049 0.000 0.893 336 E CA -0.458 55.975 56.400 0.056 0.000 0.761 336 E CB 1.606 31.313 29.700 0.012 0.000 1.133 336 E HN 0.737 nan 8.360 nan 0.000 0.409 337 C N 5.009 124.345 119.300 0.061 0.000 2.264 337 C HA 0.435 4.900 4.460 0.009 0.000 0.324 337 C C 0.161 175.186 174.990 0.057 0.000 1.267 337 C CA -0.721 58.327 59.018 0.050 0.000 1.618 337 C CB -0.061 27.721 27.740 0.069 0.000 2.278 337 C HN 0.719 nan 8.230 nan 0.000 0.499 338 R N 3.192 123.708 120.500 0.028 0.000 2.401 338 R HA 0.356 4.701 4.340 0.009 0.000 0.299 338 R C -0.392 175.948 176.300 0.068 0.000 1.064 338 R CA -0.064 56.053 56.100 0.027 0.000 1.000 338 R CB 0.386 30.685 30.300 -0.001 0.000 0.973 338 R HN 0.533 nan 8.270 nan 0.000 0.438 339 I N 3.306 123.932 120.570 0.093 0.000 2.321 339 I HA 0.240 4.416 4.170 0.009 0.000 0.291 339 I C -0.304 175.881 176.117 0.114 0.000 0.998 339 I CA -0.783 60.603 61.300 0.142 0.000 1.227 339 I CB 1.079 39.239 38.000 0.267 0.000 1.368 339 I HN 0.542 nan 8.210 nan 0.000 0.466 340 N N 3.633 122.398 118.700 0.108 0.000 2.269 340 N HA 0.608 5.353 4.740 0.009 0.000 0.304 340 N C -0.373 175.192 175.510 0.091 0.000 1.072 340 N CA -0.584 52.524 53.050 0.098 0.000 0.802 340 N CB 2.087 40.631 38.487 0.095 0.000 1.348 340 N HN 0.667 nan 8.380 nan 0.000 0.484 341 A N 1.717 124.588 122.820 0.085 0.000 2.666 341 A HA 0.346 4.671 4.320 0.009 0.000 0.312 341 A C -0.357 177.255 177.584 0.047 0.000 1.471 341 A CA -0.145 51.929 52.037 0.063 0.000 1.134 341 A CB -0.726 18.311 19.000 0.062 0.000 1.129 341 A HN 0.727 nan 8.150 nan 0.000 0.539 342 E N 1.846 122.065 120.200 0.032 0.000 2.331 342 E HA 0.298 4.653 4.350 0.009 0.000 0.275 342 E C -1.474 175.093 176.600 -0.055 0.000 0.895 342 E CA -0.956 55.453 56.400 0.014 0.000 0.753 342 E CB 1.253 30.996 29.700 0.072 0.000 1.216 342 E HN 0.345 nan 8.360 nan 0.000 0.434 343 D N 3.399 123.750 120.400 -0.083 0.000 2.425 343 D HA 0.021 4.667 4.640 0.009 0.000 0.247 343 D C -1.227 174.883 176.300 -0.318 0.000 1.147 343 D CA -1.586 52.328 54.000 -0.144 0.000 0.879 343 D CB 1.318 42.054 40.800 -0.106 0.000 1.179 343 D HN 0.285 nan 8.370 nan 0.000 0.456 344 P HA -0.078 nan 4.420 nan 0.000 0.221 344 P C 0.295 177.225 177.300 -0.616 0.000 1.150 344 P CA 1.074 63.887 63.100 -0.477 0.000 0.800 344 P CB 0.467 32.020 31.700 -0.244 0.000 0.787 345 N N -0.801 117.678 118.700 -0.370 0.000 2.439 345 N HA -0.049 4.696 4.740 0.009 0.000 0.176 345 N C 1.735 177.149 175.510 -0.160 0.000 1.029 345 N CA 1.411 54.323 53.050 -0.230 0.000 0.886 345 N CB -0.550 37.868 38.487 -0.115 0.000 1.057 345 N HN 0.178 nan 8.380 nan 0.000 0.437 346 T N -2.729 111.738 114.554 -0.145 0.000 3.051 346 T HA 0.106 4.462 4.350 0.009 0.000 0.255 346 T C 0.426 175.197 174.700 0.118 0.000 1.085 346 T CA -0.076 62.022 62.100 -0.004 0.000 1.109 346 T CB -0.380 68.483 68.868 -0.008 0.000 0.921 346 T HN 0.139 nan 8.240 nan 0.000 0.488 347 F N 0.425 120.370 119.950 -0.009 0.000 3.069 347 F HA -0.149 4.383 4.527 0.008 0.000 0.285 347 F C 0.246 176.043 175.800 -0.006 0.000 0.827 347 F CA -0.059 57.937 58.000 -0.008 0.000 1.108 347 F CB -2.157 36.836 39.000 -0.012 0.000 1.252 347 F HN 0.288 nan 8.300 nan 0.000 0.483 348 L N 1.014 122.295 121.223 0.097 0.000 2.375 348 L HA 0.393 4.738 4.340 0.009 0.000 0.271 348 L C -1.707 175.185 176.870 0.037 0.000 1.107 348 L CA -1.976 52.901 54.840 0.060 0.000 0.806 348 L CB 0.566 42.641 42.059 0.027 0.000 1.146 348 L HN -0.336 nan 8.230 nan 0.000 0.447 349 P HA -0.094 nan 4.420 nan 0.000 0.263 349 P C -0.547 176.751 177.300 -0.003 0.000 1.175 349 P CA 0.300 63.414 63.100 0.023 0.000 0.761 349 P CB 0.532 32.240 31.700 0.014 0.000 0.794 350 S N 4.103 119.802 115.700 -0.002 0.000 2.252 350 S HA 0.371 4.847 4.470 0.009 0.000 0.180 350 S C -2.269 172.319 174.600 -0.020 0.000 1.534 350 S CA -1.716 56.473 58.200 -0.018 0.000 1.141 350 S CB -0.342 62.846 63.200 -0.020 0.000 1.122 350 S HN 0.179 nan 8.310 nan 0.000 0.475 351 P HA 0.660 nan 4.420 nan 0.000 0.274 351 P C 0.399 177.663 177.300 -0.061 0.000 1.256 351 P CA 0.176 63.246 63.100 -0.051 0.000 0.795 351 P CB 0.915 32.563 31.700 -0.087 0.000 1.038 352 G N -0.601 108.150 108.800 -0.080 0.000 2.356 352 G HA2 0.137 4.102 3.960 0.009 0.000 0.300 352 G HA3 0.137 4.102 3.960 0.009 0.000 0.300 352 G C -1.742 173.092 174.900 -0.110 0.000 1.331 352 G CA -0.838 44.213 45.100 -0.083 0.000 0.905 352 G HN 0.647 nan 8.290 nan 0.000 0.587 353 K N 0.117 120.462 120.400 -0.091 0.000 2.234 353 K HA 0.588 4.913 4.320 0.009 0.000 0.282 353 K C 0.096 176.664 176.600 -0.053 0.000 1.039 353 K CA -0.623 55.604 56.287 -0.100 0.000 0.928 353 K CB 0.537 32.995 32.500 -0.069 0.000 1.039 353 K HN 0.358 nan 8.250 nan 0.000 0.470 354 I N 4.486 125.025 120.570 -0.052 0.000 2.396 354 I HA -0.022 4.153 4.170 0.009 0.000 0.289 354 I C 1.505 177.646 176.117 0.040 0.000 1.056 354 I CA -0.048 61.258 61.300 0.010 0.000 1.365 354 I CB 1.400 39.410 38.000 0.017 0.000 1.407 354 I HN 0.830 nan 8.210 nan 0.000 0.509 355 T N 2.873 117.462 114.554 0.057 0.000 3.040 355 T HA 0.152 4.508 4.350 0.009 0.000 0.252 355 T C 0.793 175.548 174.700 0.091 0.000 1.064 355 T CA 0.019 62.157 62.100 0.062 0.000 1.110 355 T CB 0.263 69.156 68.868 0.042 0.000 0.921 355 T HN 0.549 nan 8.240 nan 0.000 0.480 356 R N -0.430 120.140 120.500 0.117 0.000 2.584 356 R HA 0.612 4.958 4.340 0.009 0.000 0.276 356 R C -2.406 174.028 176.300 0.224 0.000 1.046 356 R CA -1.019 55.164 56.100 0.138 0.000 0.906 356 R CB 1.839 32.186 30.300 0.079 0.000 1.215 356 R HN 0.284 nan 8.270 nan 0.000 0.449 357 F N 3.242 123.229 119.950 0.061 0.000 2.574 357 F HA 0.412 4.945 4.527 0.011 0.000 0.313 357 F C -1.621 174.221 175.800 0.070 0.000 1.130 357 F CA -0.592 57.440 58.000 0.054 0.000 0.936 357 F CB 1.726 40.768 39.000 0.070 0.000 1.219 357 F HN 0.734 nan 8.300 nan 0.000 0.445 358 H N 4.638 123.112 119.070 -0.993 0.000 2.840 358 H HA 0.741 5.302 4.556 0.009 0.000 0.340 358 H C -1.395 173.183 175.328 -1.251 0.000 1.004 358 H CA -0.396 55.109 56.048 -0.905 0.000 1.288 358 H CB 1.602 31.106 29.762 -0.429 0.000 1.607 358 H HN 0.895 nan 8.280 nan 0.000 0.522 359 A N 6.331 128.158 122.820 -1.654 0.000 2.354 359 A HA 0.436 4.761 4.320 0.009 0.000 0.269 359 A C -2.386 174.528 177.584 -1.117 0.000 1.109 359 A CA -1.474 49.759 52.037 -1.341 0.000 0.800 359 A CB -0.112 18.413 19.000 -0.792 0.000 1.045 359 A HN 0.674 nan 8.150 nan 0.000 0.489 360 P HA 0.386 nan 4.420 nan 0.000 0.274 360 P C 0.210 177.395 177.300 -0.192 0.000 1.231 360 P CA 0.187 63.087 63.100 -0.334 0.000 0.790 360 P CB 1.325 32.910 31.700 -0.191 0.000 0.951 361 G N -0.769 107.992 108.800 -0.065 0.000 3.140 361 G HA2 0.774 4.739 3.960 0.009 0.000 0.271 361 G HA3 0.774 4.739 3.960 0.009 0.000 0.271 361 G C -0.542 174.391 174.900 0.055 0.000 1.370 361 G CA -0.758 44.345 45.100 0.004 0.000 1.014 361 G HN 0.804 nan 8.290 nan 0.000 0.541 362 G N -2.069 106.786 108.800 0.090 0.000 2.375 362 G HA2 0.412 4.377 3.960 0.009 0.000 0.663 362 G HA3 0.412 4.377 3.960 0.009 0.000 0.663 362 G C -0.886 174.141 174.900 0.211 0.000 1.391 362 G CA -0.647 44.533 45.100 0.134 0.000 0.949 362 G HN 1.271 nan 8.290 nan 0.000 0.646 363 F N 2.014 121.997 119.950 0.056 0.000 2.578 363 F HA 0.452 4.985 4.527 0.009 0.000 0.381 363 F C 1.566 177.426 175.800 0.101 0.000 1.069 363 F CA 0.980 59.022 58.000 0.071 0.000 1.231 363 F CB 0.679 39.717 39.000 0.065 0.000 1.086 363 F HN 2.169 nan 8.300 nan 0.000 0.564 364 G N 3.756 112.545 108.800 -0.018 0.000 2.176 364 G HA2 -0.180 3.785 3.960 0.009 0.000 0.253 364 G HA3 -0.180 3.785 3.960 0.009 0.000 0.253 364 G C -0.472 174.467 174.900 0.066 0.000 0.979 364 G CA 0.067 45.132 45.100 -0.059 0.000 0.641 364 G HN 0.796 nan 8.290 nan 0.000 0.530 365 V N 0.999 120.970 119.914 0.095 0.000 2.394 365 V HA 0.724 4.849 4.120 0.009 0.000 0.282 365 V C 0.532 176.704 176.094 0.129 0.000 1.031 365 V CA -0.498 61.868 62.300 0.110 0.000 0.881 365 V CB 1.639 33.521 31.823 0.099 0.000 0.982 365 V HN 0.491 nan 8.190 nan 0.000 0.451 366 R N 4.867 125.456 120.500 0.148 0.000 2.532 366 R HA 0.355 4.700 4.340 0.009 0.000 0.297 366 R C -1.639 174.804 176.300 0.238 0.000 0.984 366 R CA -0.611 55.581 56.100 0.154 0.000 0.884 366 R CB 1.610 31.963 30.300 0.088 0.000 1.182 366 R HN 0.851 nan 8.270 nan 0.000 0.442 367 W N 6.465 127.786 121.300 0.036 0.000 2.411 367 W HA 0.353 5.018 4.660 0.008 0.000 0.317 367 W C -1.345 175.205 176.519 0.052 0.000 1.030 367 W CA -0.599 56.775 57.345 0.048 0.000 1.239 367 W CB 1.762 31.258 29.460 0.058 0.000 1.304 367 W HN 0.547 nan 8.180 nan 0.000 0.437 368 E N 4.757 124.613 120.200 -0.574 0.000 2.183 368 E HA 0.279 4.634 4.350 0.009 0.000 0.250 368 E C -1.048 175.075 176.600 -0.794 0.000 0.901 368 E CA -0.160 55.939 56.400 -0.501 0.000 0.741 368 E CB 1.836 31.376 29.700 -0.268 0.000 1.182 368 E HN 0.319 nan 8.360 nan 0.000 0.425 369 S N 1.127 116.396 115.700 -0.718 0.000 2.542 369 S HA 0.168 4.643 4.470 0.009 0.000 0.276 369 S C 0.072 174.542 174.600 -0.217 0.000 1.148 369 S CA -0.645 57.229 58.200 -0.542 0.000 0.886 369 S CB 0.413 63.092 63.200 -0.870 0.000 1.109 369 S HN 0.685 nan 8.310 nan 0.000 0.458 370 H N 2.852 121.785 119.070 -0.227 0.000 2.551 370 H HA 0.401 4.962 4.556 0.008 0.000 0.266 370 H C 1.048 176.208 175.328 -0.279 0.000 0.977 370 H CA 0.242 56.174 56.048 -0.193 0.000 1.163 370 H CB -0.439 29.195 29.762 -0.212 0.000 1.381 370 H HN 0.601 nan 8.280 nan 0.000 0.581 371 I N -0.093 120.033 120.570 -0.739 0.000 2.836 371 I HA 0.248 4.424 4.170 0.009 0.000 0.285 371 I C -0.735 175.043 176.117 -0.566 0.000 1.174 371 I CA -0.987 59.857 61.300 -0.761 0.000 1.405 371 I CB 0.463 38.093 38.000 -0.616 0.000 1.385 371 I HN 0.225 nan 8.210 nan 0.000 0.594 372 Y N 2.886 122.926 120.300 -0.435 0.000 2.638 372 Y HA 0.746 5.299 4.550 0.006 0.000 0.335 372 Y C -0.470 175.426 175.900 -0.006 0.000 1.155 372 Y CA -1.573 56.390 58.100 -0.228 0.000 1.046 372 Y CB 0.533 38.957 38.460 -0.060 0.000 1.303 372 Y HN 0.824 nan 8.280 nan 0.000 0.460 373 A N 1.259 124.285 122.820 0.344 0.000 2.545 373 A HA 0.442 4.768 4.320 0.009 0.000 0.253 373 A C 1.384 179.136 177.584 0.280 0.000 1.074 373 A CA 1.061 53.267 52.037 0.282 0.000 0.760 373 A CB -1.389 17.780 19.000 0.281 0.000 1.005 373 A HN 2.246 nan 8.150 nan 0.000 0.506 374 G N 0.915 109.805 108.800 0.150 0.000 2.213 374 G HA2 -0.257 3.708 3.960 0.009 0.000 0.236 374 G HA3 -0.257 3.708 3.960 0.009 0.000 0.236 374 G C 0.156 175.079 174.900 0.038 0.000 0.991 374 G CA 0.355 45.533 45.100 0.130 0.000 0.629 374 G HN 1.567 nan 8.290 nan 0.000 0.517 375 Y N 2.799 122.899 120.300 -0.335 0.000 2.425 375 Y HA 0.554 5.107 4.550 0.006 0.000 0.331 375 Y C 0.447 176.197 175.900 -0.250 0.000 1.157 375 Y CA 0.612 58.379 58.100 -0.555 0.000 1.372 375 Y CB 0.987 38.714 38.460 -1.222 0.000 1.253 375 Y HN 0.061 nan 8.280 nan 0.000 0.536 376 T N 6.745 120.755 114.554 -0.906 0.000 2.744 376 T HA 0.312 4.667 4.350 0.009 0.000 0.291 376 T C -0.686 173.391 174.700 -1.038 0.000 0.957 376 T CA -0.592 61.082 62.100 -0.709 0.000 1.002 376 T CB 0.477 69.139 68.868 -0.343 0.000 0.919 376 T HN 0.475 nan 8.240 nan 0.000 0.468 377 V N 7.962 127.544 119.914 -0.552 0.000 2.439 377 V HA 0.194 4.320 4.120 0.009 0.000 0.271 377 V C -1.885 174.151 176.094 -0.097 0.000 1.040 377 V CA -1.516 60.659 62.300 -0.209 0.000 1.002 377 V CB 0.148 31.959 31.823 -0.019 0.000 1.000 377 V HN 0.703 nan 8.190 nan 0.000 0.477 378 P HA 0.275 nan 4.420 nan 0.000 0.277 378 P C -2.005 175.252 177.300 -0.071 0.000 1.240 378 P CA -1.809 61.323 63.100 0.054 0.000 0.798 378 P CB 0.257 32.165 31.700 0.346 0.000 0.979 379 P HA -0.078 nan 4.420 nan 0.000 0.229 379 P C 0.594 177.593 177.300 -0.502 0.000 1.160 379 P CA 1.349 64.166 63.100 -0.472 0.000 0.777 379 P CB -0.164 31.161 31.700 -0.625 0.000 0.814 380 Y N -1.850 118.224 120.300 -0.377 0.000 2.544 380 Y HA 0.066 4.622 4.550 0.011 0.000 0.286 380 Y C 1.146 176.648 175.900 -0.663 0.000 1.141 380 Y CA 0.176 57.880 58.100 -0.660 0.000 1.299 380 Y CB -0.434 37.414 38.460 -1.020 0.000 1.030 380 Y HN -0.044 nan 8.280 nan 0.000 0.543 381 Y N -0.751 119.688 120.300 0.232 0.000 2.914 381 Y HA 0.236 4.790 4.550 0.005 0.000 0.315 381 Y C 0.326 176.295 175.900 0.116 0.000 1.345 381 Y CA -2.015 56.212 58.100 0.211 0.000 1.121 381 Y CB 0.119 38.734 38.460 0.259 0.000 1.363 381 Y HN -0.157 nan 8.280 nan 0.000 0.566 382 D N -0.395 120.163 120.400 0.263 0.000 2.363 382 D HA -0.026 4.620 4.640 0.009 0.000 0.240 382 D C 0.784 177.172 176.300 0.146 0.000 1.236 382 D CA 0.336 54.419 54.000 0.138 0.000 0.927 382 D CB 1.151 42.002 40.800 0.085 0.000 1.150 382 D HN 0.586 nan 8.370 nan 0.000 0.458 383 S N -0.206 115.557 115.700 0.104 0.000 2.558 383 S HA -0.018 4.457 4.470 0.009 0.000 0.217 383 S C 1.172 175.841 174.600 0.115 0.000 0.975 383 S CA -0.443 57.819 58.200 0.104 0.000 0.912 383 S CB -0.281 62.970 63.200 0.084 0.000 0.776 383 S HN 0.547 nan 8.310 nan 0.000 0.526 384 M N 2.831 122.499 119.600 0.113 0.000 2.227 384 M HA 0.295 4.780 4.480 0.009 0.000 0.349 384 M C 0.631 177.024 176.300 0.155 0.000 1.443 384 M CA -0.060 55.304 55.300 0.108 0.000 1.110 384 M CB 0.515 33.162 32.600 0.077 0.000 1.773 384 M HN 0.499 nan 8.290 nan 0.000 0.463 385 I N 1.135 121.781 120.570 0.128 0.000 4.181 385 I HA 0.585 4.761 4.170 0.009 0.000 0.331 385 I C 0.478 176.576 176.117 -0.032 0.000 1.312 385 I CA -0.241 61.127 61.300 0.113 0.000 1.146 385 I CB 0.509 38.548 38.000 0.065 0.000 1.074 385 I HN 0.647 nan 8.210 nan 0.000 0.402 386 G N 1.256 110.027 108.800 -0.048 0.000 2.466 386 G HA2 0.483 4.448 3.960 0.009 0.000 0.291 386 G HA3 0.483 4.448 3.960 0.009 0.000 0.291 386 G C -1.994 172.767 174.900 -0.231 0.000 1.460 386 G CA -0.892 44.024 45.100 -0.306 0.000 0.791 386 G HN 0.078 nan 8.290 nan 0.000 0.505 387 K N -0.038 120.123 120.400 -0.399 0.000 2.471 387 K HA 0.536 4.862 4.320 0.009 0.000 0.252 387 K C -1.509 175.039 176.600 -0.087 0.000 0.938 387 K CA -0.816 55.375 56.287 -0.161 0.000 0.796 387 K CB 2.876 35.299 32.500 -0.129 0.000 1.161 387 K HN 0.324 nan 8.250 nan 0.000 0.425 388 L N 4.390 125.714 121.223 0.168 0.000 2.282 388 L HA 0.515 4.861 4.340 0.009 0.000 0.288 388 L C -1.382 175.588 176.870 0.166 0.000 1.033 388 L CA -0.440 54.591 54.840 0.317 0.000 0.807 388 L CB 0.762 43.058 42.059 0.395 0.000 1.209 388 L HN 0.534 nan 8.230 nan 0.000 0.423 389 I N 4.878 125.538 120.570 0.149 0.000 2.466 389 I HA 0.412 4.587 4.170 0.009 0.000 0.289 389 I C -0.850 175.340 176.117 0.122 0.000 1.026 389 I CA -0.061 61.301 61.300 0.104 0.000 1.078 389 I CB 1.713 39.746 38.000 0.055 0.000 1.249 389 I HN 0.492 nan 8.210 nan 0.000 0.429 390 C N 5.265 124.637 119.300 0.119 0.000 2.408 390 C HA 0.523 4.988 4.460 0.009 0.000 0.321 390 C C -0.504 174.563 174.990 0.129 0.000 1.245 390 C CA -0.834 58.252 59.018 0.113 0.000 1.523 390 C CB 0.846 28.639 27.740 0.088 0.000 2.178 390 C HN 0.685 nan 8.230 nan 0.000 0.488 391 Y N 1.814 122.102 120.300 -0.019 0.000 2.420 391 Y HA 0.771 5.327 4.550 0.009 0.000 0.334 391 Y C 0.230 176.076 175.900 -0.090 0.000 1.094 391 Y CA 0.179 58.255 58.100 -0.040 0.000 1.126 391 Y CB 1.417 39.838 38.460 -0.065 0.000 1.217 391 Y HN 0.824 nan 8.280 nan 0.000 0.462 392 G N 3.260 111.486 108.800 -0.956 0.000 2.695 392 G HA2 0.210 4.176 3.960 0.009 0.000 0.290 392 G HA3 0.210 4.176 3.960 0.009 0.000 0.290 392 G C -0.454 173.895 174.900 -0.918 0.000 1.410 392 G CA -0.551 44.085 45.100 -0.773 0.000 0.844 392 G HN 0.646 nan 8.290 nan 0.000 0.478 393 E N -0.675 119.265 120.200 -0.434 0.000 2.338 393 E HA -0.080 4.275 4.350 0.009 0.000 0.197 393 E C 0.419 176.919 176.600 -0.167 0.000 1.007 393 E CA 1.144 57.412 56.400 -0.220 0.000 0.849 393 E CB -0.210 29.453 29.700 -0.061 0.000 0.774 393 E HN 0.514 nan 8.360 nan 0.000 0.506 394 N N -1.003 117.582 118.700 -0.191 0.000 2.853 394 N HA 0.168 4.913 4.740 0.009 0.000 0.258 394 N C 0.200 175.581 175.510 -0.216 0.000 1.444 394 N CA -0.834 52.125 53.050 -0.152 0.000 0.837 394 N CB 1.076 39.489 38.487 -0.124 0.000 1.489 394 N HN -0.171 nan 8.380 nan 0.000 0.529 395 R N -0.596 119.697 120.500 -0.344 0.000 2.081 395 R HA -0.112 4.234 4.340 0.009 0.000 0.235 395 R C 0.196 176.295 176.300 -0.336 0.000 1.131 395 R CA 1.878 57.615 56.100 -0.604 0.000 0.960 395 R CB -0.402 29.357 30.300 -0.902 0.000 0.856 395 R HN 0.627 nan 8.270 nan 0.000 0.436 396 D N -0.231 120.022 120.400 -0.245 0.000 2.123 396 D HA -0.145 4.500 4.640 0.009 0.000 0.196 396 D C 1.902 178.133 176.300 -0.115 0.000 0.992 396 D CA 1.282 55.185 54.000 -0.160 0.000 0.833 396 D CB -0.187 40.538 40.800 -0.125 0.000 0.954 396 D HN 0.101 nan 8.370 nan 0.000 0.455 397 V N 1.291 121.131 119.914 -0.123 0.000 2.358 397 V HA -0.217 3.909 4.120 0.009 0.000 0.246 397 V C 2.519 178.555 176.094 -0.096 0.000 1.047 397 V CA 1.697 63.935 62.300 -0.102 0.000 1.035 397 V CB -0.807 30.942 31.823 -0.124 0.000 0.658 397 V HN 0.184 nan 8.190 nan 0.000 0.452 398 A N 0.007 122.754 122.820 -0.122 0.000 1.908 398 A HA -0.207 4.119 4.320 0.009 0.000 0.218 398 A C 2.184 179.772 177.584 0.006 0.000 1.181 398 A CA 2.106 54.107 52.037 -0.060 0.000 0.627 398 A CB -0.561 18.431 19.000 -0.013 0.000 0.818 398 A HN 0.514 nan 8.150 nan 0.000 0.445 399 I N -0.462 120.106 120.570 -0.003 0.000 2.252 399 I HA -0.239 3.936 4.170 0.009 0.000 0.245 399 I C 2.960 179.108 176.117 0.052 0.000 1.102 399 I CA 0.953 62.290 61.300 0.061 0.000 1.385 399 I CB -0.308 37.719 38.000 0.046 0.000 1.064 399 I HN 0.357 nan 8.210 nan 0.000 0.414 400 A N 0.815 123.644 122.820 0.014 0.000 1.902 400 A HA -0.203 4.122 4.320 0.009 0.000 0.217 400 A C 2.393 179.992 177.584 0.025 0.000 1.181 400 A CA 1.488 53.535 52.037 0.018 0.000 0.623 400 A CB -0.547 18.453 19.000 0.001 0.000 0.818 400 A HN 0.301 nan 8.150 nan 0.000 0.443 401 R N -1.856 118.655 120.500 0.018 0.000 2.092 401 R HA -0.115 4.231 4.340 0.009 0.000 0.231 401 R C 2.202 178.529 176.300 0.045 0.000 1.119 401 R CA 1.639 57.756 56.100 0.027 0.000 0.970 401 R CB -0.358 29.949 30.300 0.011 0.000 0.864 401 R HN 0.564 nan 8.270 nan 0.000 0.440 402 M N 1.417 121.052 119.600 0.059 0.000 2.117 402 M HA -0.157 4.328 4.480 0.009 0.000 0.262 402 M C 1.606 177.944 176.300 0.064 0.000 1.065 402 M CA 1.805 57.150 55.300 0.075 0.000 1.114 402 M CB -0.008 32.652 32.600 0.101 0.000 1.361 402 M HN -0.118 nan 8.290 nan 0.000 0.408 403 K N -0.200 120.236 120.400 0.060 0.000 2.032 403 K HA -0.177 4.149 4.320 0.009 0.000 0.209 403 K C 1.744 178.365 176.600 0.036 0.000 1.048 403 K CA 2.172 58.489 56.287 0.049 0.000 0.927 403 K CB -0.511 32.018 32.500 0.049 0.000 0.712 403 K HN 0.568 nan 8.250 nan 0.000 0.441 404 N N 0.380 119.100 118.700 0.033 0.000 2.142 404 N HA -0.117 4.629 4.740 0.009 0.000 0.186 404 N C 1.831 177.354 175.510 0.021 0.000 1.023 404 N CA 0.838 53.903 53.050 0.026 0.000 0.852 404 N CB -0.086 38.417 38.487 0.028 0.000 0.998 404 N HN 0.172 nan 8.380 nan 0.000 0.424 405 A N 1.180 124.017 122.820 0.028 0.000 1.930 405 A HA -0.055 4.271 4.320 0.009 0.000 0.217 405 A C 2.131 179.714 177.584 -0.001 0.000 1.175 405 A CA 0.937 52.984 52.037 0.015 0.000 0.627 405 A CB -0.702 18.321 19.000 0.039 0.000 0.815 405 A HN 0.170 nan 8.150 nan 0.000 0.443 406 L N -0.605 120.631 121.223 0.022 0.000 2.046 406 L HA -0.237 4.109 4.340 0.009 0.000 0.208 406 L C 2.864 179.735 176.870 0.002 0.000 1.077 406 L CA 1.248 56.100 54.840 0.020 0.000 0.747 406 L CB -0.460 41.622 42.059 0.038 0.000 0.896 406 L HN 0.418 nan 8.230 nan 0.000 0.432 407 Q N -0.411 119.391 119.800 0.004 0.000 2.167 407 Q HA -0.239 4.106 4.340 0.009 0.000 0.202 407 Q C 2.005 177.995 176.000 -0.016 0.000 0.970 407 Q CA 1.336 57.137 55.803 -0.004 0.000 0.855 407 Q CB -0.083 28.656 28.738 0.001 0.000 0.911 407 Q HN 0.577 nan 8.270 nan 0.000 0.438 408 E N 0.243 120.434 120.200 -0.015 0.000 2.158 408 E HA -0.075 4.280 4.350 0.009 0.000 0.191 408 E C 0.248 176.852 176.600 0.007 0.000 0.982 408 E CA -0.228 56.170 56.400 -0.003 0.000 0.823 408 E CB 0.193 29.908 29.700 0.025 0.000 0.766 408 E HN 0.028 nan 8.360 nan 0.000 0.468 409 L N 1.947 123.121 121.223 -0.082 0.000 2.540 409 L HA 0.089 4.434 4.340 0.009 0.000 0.276 409 L C -0.696 176.108 176.870 -0.110 0.000 1.212 409 L CA 0.929 55.654 54.840 -0.192 0.000 0.893 409 L CB 0.396 42.325 42.059 -0.218 0.000 1.138 409 L HN 0.000 nan 8.230 nan 0.000 0.491 410 I N 6.906 127.386 120.570 -0.150 0.000 2.418 410 I HA 0.374 4.549 4.170 0.009 0.000 0.287 410 I C -0.625 175.510 176.117 0.030 0.000 1.008 410 I CA -0.276 60.988 61.300 -0.059 0.000 1.104 410 I CB 1.292 39.261 38.000 -0.052 0.000 1.264 410 I HN 0.484 nan 8.210 nan 0.000 0.438 411 I N 5.236 125.869 120.570 0.105 0.000 2.583 411 I HA 0.275 4.450 4.170 0.009 0.000 0.276 411 I C -1.182 175.003 176.117 0.114 0.000 1.089 411 I CA -0.499 60.920 61.300 0.198 0.000 1.103 411 I CB 1.114 39.245 38.000 0.219 0.000 1.209 411 I HN 0.405 nan 8.210 nan 0.000 0.484 412 D N 3.752 124.214 120.400 0.103 0.000 2.193 412 D HA 0.616 5.261 4.640 0.009 0.000 0.249 412 D C 1.043 177.375 176.300 0.053 0.000 1.034 412 D CA 0.425 54.462 54.000 0.062 0.000 0.902 412 D CB 2.168 42.998 40.800 0.050 0.000 1.182 412 D HN 0.772 nan 8.370 nan 0.000 0.436 413 G N 0.546 109.364 108.800 0.030 0.000 2.278 413 G HA2 -0.174 3.791 3.960 0.009 0.000 0.210 413 G HA3 -0.174 3.791 3.960 0.009 0.000 0.210 413 G C 0.281 175.184 174.900 0.005 0.000 1.000 413 G CA 0.261 45.370 45.100 0.016 0.000 0.635 413 G HN 0.603 nan 8.290 nan 0.000 0.495 414 I N -2.313 118.265 120.570 0.013 0.000 3.074 414 I HA 0.812 4.988 4.170 0.009 0.000 0.310 414 I C -0.480 175.643 176.117 0.010 0.000 1.153 414 I CA -1.667 59.636 61.300 0.005 0.000 0.993 414 I CB 1.719 39.724 38.000 0.008 0.000 1.237 414 I HN -0.084 nan 8.210 nan 0.000 0.443 415 K N 1.834 122.233 120.400 -0.001 0.000 2.174 415 K HA 0.592 4.917 4.320 0.009 0.000 0.275 415 K C -0.253 176.352 176.600 0.009 0.000 1.015 415 K CA -0.445 55.838 56.287 -0.007 0.000 0.933 415 K CB 1.554 34.035 32.500 -0.031 0.000 1.025 415 K HN 0.856 nan 8.250 nan 0.000 0.463 416 T N -1.912 112.651 114.554 0.015 0.000 2.838 416 T HA 0.221 4.577 4.350 0.009 0.000 0.292 416 T C 0.213 174.929 174.700 0.026 0.000 1.113 416 T CA -1.047 61.076 62.100 0.039 0.000 1.008 416 T CB 0.974 69.885 68.868 0.072 0.000 1.259 416 T HN 0.601 nan 8.240 nan 0.000 0.520 417 N N 0.529 119.262 118.700 0.054 0.000 2.295 417 N HA 0.066 4.811 4.740 0.009 0.000 0.221 417 N C 1.256 176.802 175.510 0.059 0.000 1.129 417 N CA -0.242 52.843 53.050 0.059 0.000 0.836 417 N CB -0.451 38.098 38.487 0.103 0.000 1.040 417 N HN 0.376 nan 8.380 nan 0.000 0.494 418 V N 0.790 120.738 119.914 0.056 0.000 2.343 418 V HA -0.237 3.888 4.120 0.009 0.000 0.247 418 V C 1.639 177.754 176.094 0.036 0.000 1.051 418 V CA 1.984 64.317 62.300 0.055 0.000 1.036 418 V CB -0.421 31.434 31.823 0.053 0.000 0.654 418 V HN 0.247 nan 8.190 nan 0.000 0.451 419 D N -0.169 120.246 120.400 0.024 0.000 2.123 419 D HA -0.160 4.486 4.640 0.009 0.000 0.196 419 D C 1.941 178.254 176.300 0.022 0.000 0.992 419 D CA 1.193 55.203 54.000 0.016 0.000 0.833 419 D CB -0.337 40.465 40.800 0.004 0.000 0.954 419 D HN 0.376 nan 8.370 nan 0.000 0.455 420 L N 0.917 122.159 121.223 0.032 0.000 2.046 420 L HA -0.176 4.170 4.340 0.009 0.000 0.208 420 L C 2.001 178.886 176.870 0.025 0.000 1.077 420 L CA 1.688 56.556 54.840 0.046 0.000 0.747 420 L CB -0.544 41.572 42.059 0.094 0.000 0.896 420 L HN -0.094 nan 8.230 nan 0.000 0.432 421 Q N -0.102 119.712 119.800 0.023 0.000 2.096 421 Q HA -0.186 4.160 4.340 0.009 0.000 0.204 421 Q C 2.390 178.386 176.000 -0.008 0.000 0.982 421 Q CA 2.259 58.061 55.803 -0.002 0.000 0.850 421 Q CB -0.424 28.328 28.738 0.023 0.000 0.901 421 Q HN 0.635 nan 8.270 nan 0.000 0.422 422 I N 0.425 121.004 120.570 0.015 0.000 2.208 422 I HA -0.308 3.867 4.170 0.009 0.000 0.245 422 I C 2.503 178.634 176.117 0.022 0.000 1.097 422 I CA 1.238 62.551 61.300 0.021 0.000 1.363 422 I CB -0.254 37.761 38.000 0.024 0.000 1.051 422 I HN 0.157 nan 8.210 nan 0.000 0.413 423 R N 0.590 121.102 120.500 0.020 0.000 2.096 423 R HA -0.120 4.226 4.340 0.009 0.000 0.235 423 R C 2.312 178.627 176.300 0.025 0.000 1.127 423 R CA 1.386 57.503 56.100 0.028 0.000 0.968 423 R CB -0.341 29.977 30.300 0.030 0.000 0.861 423 R HN 0.365 nan 8.270 nan 0.000 0.440 424 I N 0.261 120.816 120.570 -0.025 0.000 2.252 424 I HA -0.262 3.913 4.170 0.009 0.000 0.245 424 I C 2.202 178.242 176.117 -0.128 0.000 1.102 424 I CA 0.945 62.177 61.300 -0.112 0.000 1.385 424 I CB -0.176 37.675 38.000 -0.249 0.000 1.064 424 I HN 0.136 nan 8.210 nan 0.000 0.414 425 M N 0.237 119.799 119.600 -0.063 0.000 2.213 425 M HA -0.157 4.328 4.480 0.009 0.000 0.263 425 M C 1.638 178.052 176.300 0.191 0.000 1.062 425 M CA 1.550 56.917 55.300 0.112 0.000 1.105 425 M CB -1.358 31.298 32.600 0.094 0.000 1.385 425 M HN 0.267 nan 8.290 nan 0.000 0.417 426 N N 0.632 119.402 118.700 0.117 0.000 2.461 426 N HA -0.046 4.699 4.740 0.009 0.000 0.188 426 N C 0.240 175.828 175.510 0.131 0.000 1.134 426 N CA 0.218 53.334 53.050 0.109 0.000 0.878 426 N CB -0.062 38.468 38.487 0.072 0.000 0.972 426 N HN 0.403 nan 8.380 nan 0.000 0.456 427 D N 1.628 122.133 120.400 0.174 0.000 2.383 427 D HA -0.031 4.615 4.640 0.009 0.000 0.252 427 D C 0.758 177.174 176.300 0.194 0.000 1.166 427 D CA 0.088 54.208 54.000 0.200 0.000 0.879 427 D CB 1.188 42.143 40.800 0.259 0.000 1.164 427 D HN 0.066 nan 8.370 nan 0.000 0.462 428 E N 3.460 123.743 120.200 0.139 0.000 2.150 428 E HA -0.140 4.215 4.350 0.009 0.000 0.193 428 E C 1.227 177.869 176.600 0.070 0.000 0.985 428 E CA 0.683 57.138 56.400 0.092 0.000 0.814 428 E CB 0.092 29.832 29.700 0.066 0.000 0.752 428 E HN 0.552 nan 8.360 nan 0.000 0.466 429 N N 0.602 119.335 118.700 0.055 0.000 2.171 429 N HA -0.101 4.644 4.740 0.009 0.000 0.184 429 N C 1.777 177.258 175.510 -0.049 0.000 1.021 429 N CA 0.507 53.520 53.050 -0.062 0.000 0.854 429 N CB -0.467 37.866 38.487 -0.257 0.000 0.994 429 N HN 0.149 nan 8.380 nan 0.000 0.426 430 F N 2.347 122.218 119.950 -0.132 0.000 2.126 430 F HA -0.203 4.329 4.527 0.009 0.000 0.299 430 F C 2.435 178.217 175.800 -0.029 0.000 1.096 430 F CA 1.439 59.394 58.000 -0.075 0.000 1.255 430 F CB -0.031 38.964 39.000 -0.009 0.000 0.997 430 F HN 0.004 nan 8.300 nan 0.000 0.479 431 Q N -1.052 118.693 119.800 -0.092 0.000 2.135 431 Q HA -0.291 4.055 4.340 0.009 0.000 0.204 431 Q C 2.020 177.908 176.000 -0.187 0.000 0.981 431 Q CA 1.919 57.613 55.803 -0.182 0.000 0.856 431 Q CB -0.444 28.282 28.738 -0.020 0.000 0.902 431 Q HN 0.612 nan 8.270 nan 0.000 0.425 432 H N -0.538 118.428 119.070 -0.174 0.000 2.353 432 H HA 0.021 4.583 4.556 0.009 0.000 0.300 432 H C 0.576 175.787 175.328 -0.195 0.000 1.090 432 H CA 1.492 57.449 56.048 -0.153 0.000 1.327 432 H CB -0.109 29.590 29.762 -0.105 0.000 1.383 432 H HN 0.307 nan 8.280 nan 0.000 0.508 433 G N -2.652 106.035 108.800 -0.188 0.000 2.662 433 G HA2 0.243 4.208 3.960 0.009 0.000 0.686 433 G HA3 0.243 4.208 3.960 0.009 0.000 0.686 433 G C 0.717 175.585 174.900 -0.055 0.000 1.271 433 G CA 0.108 45.073 45.100 -0.226 0.000 0.816 433 G HN 1.280 nan 8.290 nan 0.000 0.608 434 G N -1.445 107.341 108.800 -0.024 0.000 2.143 434 G HA2 0.157 4.123 3.960 0.009 0.000 0.249 434 G HA3 0.157 4.123 3.960 0.009 0.000 0.249 434 G C 1.044 175.972 174.900 0.048 0.000 0.981 434 G CA 1.453 46.579 45.100 0.042 0.000 0.665 434 G HN 2.838 nan 8.290 nan 0.000 0.528 435 T N -0.247 114.309 114.554 0.004 0.000 2.932 435 T HA 0.454 4.809 4.350 0.009 0.000 0.312 435 T C 0.814 175.556 174.700 0.071 0.000 1.071 435 T CA 0.289 62.364 62.100 -0.041 0.000 1.128 435 T CB 1.280 69.983 68.868 -0.276 0.000 0.984 435 T HN 0.965 nan 8.240 nan 0.000 0.549 436 N N 1.853 120.620 118.700 0.111 0.000 2.405 436 N HA 0.200 4.946 4.740 0.009 0.000 0.269 436 N C 1.291 176.850 175.510 0.083 0.000 1.249 436 N CA -0.824 52.289 53.050 0.105 0.000 0.974 436 N CB 0.009 38.561 38.487 0.108 0.000 1.204 436 N HN 0.809 nan 8.380 nan 0.000 0.565 437 I N -4.124 116.410 120.570 -0.059 0.000 2.916 437 I HA -0.048 4.127 4.170 0.009 0.000 0.267 437 I C 0.615 176.622 176.117 -0.183 0.000 1.263 437 I CA 1.026 62.246 61.300 -0.133 0.000 1.471 437 I CB -0.469 37.414 38.000 -0.195 0.000 1.089 437 I HN 0.403 nan 8.210 nan 0.000 0.468 438 H N -0.810 118.330 119.070 0.117 0.000 2.575 438 H HA 0.051 4.612 4.556 0.009 0.000 0.267 438 H C 1.580 176.951 175.328 0.072 0.000 0.966 438 H CA 0.448 56.542 56.048 0.077 0.000 1.165 438 H CB -0.163 29.642 29.762 0.072 0.000 1.433 438 H HN 0.435 nan 8.280 nan 0.000 0.544 439 Y N 1.770 122.133 120.300 0.105 0.000 2.128 439 Y HA -0.237 4.319 4.550 0.009 0.000 0.284 439 Y C 2.407 178.337 175.900 0.049 0.000 1.154 439 Y CA 1.173 59.323 58.100 0.083 0.000 1.149 439 Y CB -0.348 38.163 38.460 0.085 0.000 0.976 439 Y HN 0.101 nan 8.280 nan 0.000 0.505 440 L N 0.740 121.978 121.223 0.026 0.000 2.046 440 L HA -0.191 4.154 4.340 0.009 0.000 0.208 440 L C 2.054 178.835 176.870 -0.149 0.000 1.077 440 L CA 2.112 56.909 54.840 -0.072 0.000 0.747 440 L CB -0.822 41.232 42.059 -0.008 0.000 0.896 440 L HN 0.313 nan 8.230 nan 0.000 0.432 441 E N -0.778 119.356 120.200 -0.110 0.000 2.152 441 E HA -0.228 4.127 4.350 0.009 0.000 0.192 441 E C 2.069 178.599 176.600 -0.116 0.000 0.983 441 E CA 0.871 57.205 56.400 -0.111 0.000 0.818 441 E CB -0.104 29.541 29.700 -0.093 0.000 0.758 441 E HN 0.450 nan 8.360 nan 0.000 0.467 442 K N 1.743 122.058 120.400 -0.143 0.000 2.057 442 K HA -0.209 4.117 4.320 0.009 0.000 0.206 442 K C 2.094 178.551 176.600 -0.237 0.000 1.050 442 K CA 1.269 57.456 56.287 -0.166 0.000 0.935 442 K CB 0.009 32.418 32.500 -0.153 0.000 0.715 442 K HN -0.086 nan 8.250 nan 0.000 0.439 443 K N 0.683 120.847 120.400 -0.393 0.000 2.057 443 K HA -0.044 4.281 4.320 0.009 0.000 0.206 443 K C 1.137 177.649 176.600 -0.146 0.000 1.050 443 K CA 0.471 56.560 56.287 -0.330 0.000 0.935 443 K CB -0.051 32.193 32.500 -0.426 0.000 0.715 443 K HN 0.110 nan 8.250 nan 0.000 0.439 444 L N 0.000 121.154 121.223 -0.115 0.000 2.949 444 L HA 0.000 4.345 4.340 0.009 0.000 0.249 444 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 444 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502