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 3gbu_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIASIGELLI DLISVEEGDL KDVRLFEKHP GGAPANVAVG VSRLGVKSSL DATA SEQUENCE ISKVGNDPFG EYLIEELSKE NVDTRGIVKD EKKHTGIVFV QLKGASPSFL DATA SEQUENCE LYDDVAYFNX TLNDINWDIV EEAKIVNFGS VILARNPSRE TVXKVIKKIK DATA SEQUENCE GSSLIAFDVN LRLDLWRGQE EEXIKVLEES IKLADIVKAS EEEVLYLENQ DATA SEQUENCE GVEVKGSXLT AITLGPKGFR LIKNETVVDV PSYNVNPLDT TGAGDAFXAA DATA SEQUENCE LLVGILKLKG LDLLKLGKFA NLVAALSTQK RGAWSTPRKD ELLKYKEARE DATA SEQUENCE VL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.864 176.870 -0.010 0.000 1.165 3 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 3 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 4 I N 1.162 121.722 120.570 -0.017 0.000 2.418 4 I HA 0.627 4.796 4.170 -0.002 0.000 0.287 4 I C -0.210 175.895 176.117 -0.020 0.000 1.008 4 I CA -0.415 60.875 61.300 -0.016 0.000 1.104 4 I CB 1.939 39.925 38.000 -0.024 0.000 1.264 4 I HN 0.035 nan 8.210 nan 0.000 0.438 5 A N 4.516 127.331 122.820 -0.008 0.000 2.350 5 A HA 0.831 5.149 4.320 -0.002 0.000 0.324 5 A C -0.540 177.045 177.584 0.002 0.000 1.118 5 A CA -0.440 51.589 52.037 -0.013 0.000 0.783 5 A CB 1.455 20.446 19.000 -0.014 0.000 1.236 5 A HN 0.603 nan 8.150 nan 0.000 0.457 6 S N 0.761 116.456 115.700 -0.009 0.000 2.503 6 S HA 0.680 5.149 4.470 -0.002 0.000 0.301 6 S C -0.790 173.818 174.600 0.013 0.000 1.087 6 S CA -0.351 57.856 58.200 0.012 0.000 1.042 6 S CB 1.230 64.420 63.200 -0.018 0.000 1.043 6 S HN 0.738 nan 8.310 nan 0.000 0.489 7 I N 2.322 122.926 120.570 0.058 0.000 2.499 7 I HA 0.778 4.947 4.170 -0.002 0.000 0.288 7 I C -0.028 176.143 176.117 0.090 0.000 1.048 7 I CA 0.234 61.561 61.300 0.045 0.000 1.062 7 I CB 0.893 38.904 38.000 0.020 0.000 1.238 7 I HN 0.833 nan 8.210 nan 0.000 0.426 8 G N 6.276 115.099 108.800 0.038 0.000 2.368 8 G HA2 0.071 4.030 3.960 -0.002 0.000 0.269 8 G HA3 0.071 4.030 3.960 -0.002 0.000 0.269 8 G C -1.443 173.400 174.900 -0.096 0.000 1.291 8 G CA -0.557 44.557 45.100 0.023 0.000 0.903 8 G HN 0.709 nan 8.290 nan 0.000 0.483 9 E N 0.177 120.218 120.200 -0.266 0.000 2.414 9 E HA 0.382 4.731 4.350 -0.002 0.000 0.263 9 E C -1.099 175.217 176.600 -0.474 0.000 1.000 9 E CA -0.023 55.950 56.400 -0.712 0.000 0.914 9 E CB 2.040 31.054 29.700 -1.142 0.000 0.948 9 E HN 1.053 nan 8.360 nan 0.000 0.444 10 L N 4.144 125.102 121.223 -0.441 0.000 2.476 10 L HA 0.450 4.789 4.340 -0.002 0.000 0.269 10 L C -1.772 175.021 176.870 -0.128 0.000 0.965 10 L CA -0.691 54.045 54.840 -0.173 0.000 0.845 10 L CB 1.355 43.390 42.059 -0.040 0.000 1.259 10 L HN 0.671 nan 8.230 nan 0.000 0.403 11 L N 3.110 124.270 121.223 -0.104 0.000 2.654 11 L HA 0.698 5.037 4.340 -0.002 0.000 0.257 11 L C -1.348 175.486 176.870 -0.060 0.000 1.093 11 L CA -0.829 53.994 54.840 -0.028 0.000 0.903 11 L CB 1.064 43.103 42.059 -0.034 0.000 1.520 11 L HN 0.248 nan 8.230 nan 0.000 0.402 12 I N 1.527 122.042 120.570 -0.093 0.000 2.315 12 I HA 0.338 4.507 4.170 -0.002 0.000 0.291 12 I C -0.796 175.176 176.117 -0.242 0.000 1.006 12 I CA 0.080 61.247 61.300 -0.222 0.000 1.265 12 I CB 0.961 38.690 38.000 -0.451 0.000 1.387 12 I HN 0.603 nan 8.210 nan 0.000 0.475 13 D N 7.264 127.542 120.400 -0.203 0.000 2.280 13 D HA 0.371 5.010 4.640 -0.002 0.000 0.243 13 D C -0.149 176.040 176.300 -0.185 0.000 1.129 13 D CA -0.137 53.767 54.000 -0.161 0.000 0.848 13 D CB 1.782 42.532 40.800 -0.083 0.000 1.107 13 D HN 0.290 nan 8.370 nan 0.000 0.471 14 L N 3.968 125.057 121.223 -0.223 0.000 2.287 14 L HA 0.389 4.728 4.340 -0.002 0.000 0.280 14 L C 0.156 177.156 176.870 0.216 0.000 1.055 14 L CA -0.450 54.308 54.840 -0.136 0.000 0.863 14 L CB 0.561 42.296 42.059 -0.540 0.000 1.245 14 L HN 0.188 nan 8.230 nan 0.000 0.432 15 I N 1.856 122.558 120.570 0.219 0.000 2.352 15 I HA 0.116 4.285 4.170 -0.002 0.000 0.290 15 I C 0.620 176.851 176.117 0.190 0.000 1.036 15 I CA -0.147 61.287 61.300 0.223 0.000 1.336 15 I CB 1.167 39.262 38.000 0.158 0.000 1.407 15 I HN 0.513 nan 8.210 nan 0.000 0.497 16 S N 4.976 120.751 115.700 0.125 0.000 2.546 16 S HA -0.018 4.451 4.470 -0.002 0.000 0.290 16 S C 1.381 175.900 174.600 -0.135 0.000 1.262 16 S CA -0.534 57.540 58.200 -0.210 0.000 1.083 16 S CB 0.946 64.067 63.200 -0.132 0.000 0.859 16 S HN 0.624 nan 8.310 nan 0.000 0.495 17 V N 0.669 120.469 119.914 -0.190 0.000 2.871 17 V HA 0.077 4.196 4.120 -0.002 0.000 0.256 17 V C 0.717 176.758 176.094 -0.088 0.000 1.082 17 V CA 0.813 63.056 62.300 -0.095 0.000 1.105 17 V CB -0.721 31.054 31.823 -0.080 0.000 0.713 17 V HN 0.879 nan 8.190 nan 0.000 0.473 18 E N 0.261 120.387 120.200 -0.123 0.000 2.339 18 E HA 0.469 4.817 4.350 -0.002 0.000 0.262 18 E C -1.052 175.505 176.600 -0.073 0.000 0.934 18 E CA -0.976 55.372 56.400 -0.086 0.000 0.802 18 E CB 1.309 30.956 29.700 -0.088 0.000 1.275 18 E HN 0.335 nan 8.360 nan 0.000 0.427 19 E N 0.305 120.477 120.200 -0.046 0.000 2.391 19 E HA 0.483 4.831 4.350 -0.002 0.000 0.255 19 E C 0.607 177.189 176.600 -0.030 0.000 1.187 19 E CA -0.120 56.263 56.400 -0.029 0.000 0.941 19 E CB 0.591 30.280 29.700 -0.018 0.000 1.010 19 E HN 0.883 nan 8.360 nan 0.000 0.458 20 G N 0.661 109.453 108.800 -0.014 0.000 2.459 20 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.685 20 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.685 20 G C -1.071 173.833 174.900 0.007 0.000 1.303 20 G CA -0.463 44.632 45.100 -0.008 0.000 0.907 20 G HN 0.615 nan 8.290 nan 0.000 0.632 21 D N -0.724 119.684 120.400 0.012 0.000 2.400 21 D HA 0.309 4.948 4.640 -0.002 0.000 0.238 21 D C 2.038 178.367 176.300 0.048 0.000 1.157 21 D CA -0.125 53.890 54.000 0.026 0.000 0.889 21 D CB 0.588 41.398 40.800 0.016 0.000 1.199 21 D HN 0.391 nan 8.370 nan 0.000 0.436 22 L N 2.346 123.618 121.223 0.083 0.000 2.187 22 L HA -0.170 4.169 4.340 -0.002 0.000 0.213 22 L C 2.354 179.296 176.870 0.120 0.000 1.100 22 L CA 1.155 56.087 54.840 0.153 0.000 0.765 22 L CB -0.423 41.742 42.059 0.177 0.000 0.904 22 L HN 0.594 nan 8.230 nan 0.000 0.437 23 K N 0.103 120.538 120.400 0.059 0.000 2.103 23 K HA -0.210 4.109 4.320 -0.002 0.000 0.207 23 K C 1.242 177.866 176.600 0.039 0.000 1.048 23 K CA 1.889 58.198 56.287 0.036 0.000 0.930 23 K CB 0.070 32.579 32.500 0.014 0.000 0.716 23 K HN 0.358 nan 8.250 nan 0.000 0.444 24 D N 0.212 120.630 120.400 0.031 0.000 2.366 24 D HA 0.009 4.648 4.640 -0.002 0.000 0.205 24 D C 0.139 176.440 176.300 0.000 0.000 1.022 24 D CA 0.059 54.068 54.000 0.015 0.000 0.868 24 D CB 0.333 41.134 40.800 0.002 0.000 0.953 24 D HN -0.034 nan 8.370 nan 0.000 0.514 25 V N 1.858 121.768 119.914 -0.006 0.000 2.617 25 V HA -0.067 4.052 4.120 -0.002 0.000 0.304 25 V C 1.623 177.647 176.094 -0.117 0.000 1.040 25 V CA 0.637 62.860 62.300 -0.129 0.000 1.149 25 V CB 1.009 32.669 31.823 -0.272 0.000 0.914 25 V HN -0.003 nan 8.190 nan 0.000 0.487 26 R N 3.270 123.676 120.500 -0.157 0.000 2.146 26 R HA 0.360 4.699 4.340 -0.002 0.000 0.206 26 R C -0.049 176.204 176.300 -0.078 0.000 1.049 26 R CA 0.320 56.383 56.100 -0.062 0.000 1.029 26 R CB 0.250 30.526 30.300 -0.040 0.000 0.949 26 R HN 0.506 nan 8.270 nan 0.000 0.471 27 L N 0.885 121.959 121.223 -0.249 0.000 2.346 27 L HA 0.466 4.805 4.340 -0.002 0.000 0.274 27 L C -1.153 175.465 176.870 -0.421 0.000 1.007 27 L CA -0.756 53.980 54.840 -0.175 0.000 0.818 27 L CB 1.732 43.733 42.059 -0.097 0.000 1.284 27 L HN -0.102 nan 8.230 nan 0.000 0.424 28 F N 0.638 120.611 119.950 0.038 0.000 2.556 28 F HA 0.394 4.919 4.527 -0.003 0.000 0.314 28 F C 0.005 175.787 175.800 -0.029 0.000 1.106 28 F CA -0.627 57.396 58.000 0.039 0.000 0.911 28 F CB 2.098 41.160 39.000 0.103 0.000 1.190 28 F HN 0.361 nan 8.300 nan 0.000 0.448 29 E N 3.517 123.781 120.200 0.107 0.000 2.158 29 E HA 0.294 4.643 4.350 -0.002 0.000 0.271 29 E C -1.030 175.442 176.600 -0.213 0.000 0.911 29 E CA -0.912 55.452 56.400 -0.060 0.000 0.767 29 E CB 1.169 30.876 29.700 0.012 0.000 1.120 29 E HN 0.647 nan 8.360 nan 0.000 0.405 30 K N 4.533 124.679 120.400 -0.425 0.000 2.172 30 K HA 0.313 4.632 4.320 -0.002 0.000 0.276 30 K C -0.908 175.230 176.600 -0.770 0.000 1.013 30 K CA -0.384 55.578 56.287 -0.540 0.000 0.913 30 K CB 1.006 33.116 32.500 -0.651 0.000 1.055 30 K HN 0.480 nan 8.250 nan 0.000 0.461 31 H N 1.424 120.364 119.070 -0.216 0.000 3.008 31 H HA 0.346 4.901 4.556 -0.002 0.000 0.354 31 H C -2.670 172.541 175.328 -0.195 0.000 1.252 31 H CA -2.102 53.844 56.048 -0.169 0.000 1.117 31 H CB 1.873 31.494 29.762 -0.235 0.000 1.857 31 H HN 0.535 nan 8.280 nan 0.000 0.547 32 P HA 0.300 nan 4.420 nan 0.000 0.279 32 P C -0.125 176.980 177.300 -0.324 0.000 1.239 32 P CA -0.036 62.864 63.100 -0.333 0.000 0.789 32 P CB 0.966 32.227 31.700 -0.733 0.000 0.933 33 G N 0.309 109.033 108.800 -0.127 0.000 2.766 33 G HA2 0.701 4.660 3.960 -0.002 0.000 0.288 33 G HA3 0.701 4.660 3.960 -0.002 0.000 0.288 33 G C -0.891 173.981 174.900 -0.047 0.000 1.408 33 G CA -0.827 44.224 45.100 -0.080 0.000 0.852 33 G HN 0.718 nan 8.290 nan 0.000 0.487 34 G N -1.634 107.121 108.800 -0.076 0.000 3.393 34 G HA2 0.437 4.395 3.960 -0.002 0.000 0.676 34 G HA3 0.437 4.395 3.960 -0.002 0.000 0.676 34 G C 0.783 175.642 174.900 -0.067 0.000 1.224 34 G CA 0.595 45.610 45.100 -0.141 0.000 1.109 34 G HN 1.914 nan 8.290 nan 0.000 0.519 35 A N 3.965 126.728 122.820 -0.094 0.000 1.881 35 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 35 A C 0.696 178.245 177.584 -0.058 0.000 1.215 35 A CA 2.925 54.921 52.037 -0.068 0.000 0.648 35 A CB -1.188 17.755 19.000 -0.095 0.000 0.832 35 A HN 0.591 nan 8.150 nan 0.000 0.455 36 P HA -0.114 nan 4.420 nan 0.000 0.216 36 P C 1.718 178.984 177.300 -0.057 0.000 1.150 36 P CA 1.978 65.047 63.100 -0.052 0.000 0.837 36 P CB -0.138 31.540 31.700 -0.036 0.000 0.786 37 A N -0.295 122.502 122.820 -0.038 0.000 1.898 37 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 37 A C 2.084 179.630 177.584 -0.063 0.000 1.181 37 A CA 1.748 53.777 52.037 -0.012 0.000 0.620 37 A CB -1.424 17.634 19.000 0.096 0.000 0.819 37 A HN 0.117 nan 8.150 nan 0.000 0.442 38 N N 0.316 119.039 118.700 0.039 0.000 2.120 38 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 38 N C 1.647 177.049 175.510 -0.180 0.000 1.024 38 N CA 1.619 54.662 53.050 -0.011 0.000 0.852 38 N CB -0.642 37.928 38.487 0.138 0.000 1.003 38 N HN 0.272 nan 8.380 nan 0.000 0.424 39 V N 1.456 121.297 119.914 -0.122 0.000 2.427 39 V HA -0.122 3.997 4.120 -0.002 0.000 0.248 39 V C 2.416 178.411 176.094 -0.166 0.000 1.051 39 V CA 1.577 63.801 62.300 -0.128 0.000 1.048 39 V CB -0.943 30.827 31.823 -0.088 0.000 0.666 39 V HN 0.285 nan 8.190 nan 0.000 0.456 40 A N -0.129 122.584 122.820 -0.178 0.000 1.908 40 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 40 A C 2.398 179.816 177.584 -0.277 0.000 1.181 40 A CA 2.134 54.059 52.037 -0.187 0.000 0.627 40 A CB -0.669 18.234 19.000 -0.162 0.000 0.818 40 A HN 0.335 nan 8.150 nan 0.000 0.445 41 V N -0.157 119.484 119.914 -0.456 0.000 2.358 41 V HA -0.165 3.954 4.120 -0.002 0.000 0.246 41 V C 2.824 178.687 176.094 -0.385 0.000 1.047 41 V CA 1.932 63.866 62.300 -0.610 0.000 1.035 41 V CB -1.415 29.619 31.823 -1.316 0.000 0.658 41 V HN 0.617 nan 8.190 nan 0.000 0.452 42 G N -0.265 108.348 108.800 -0.312 0.000 2.440 42 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 42 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 42 G C 1.673 176.489 174.900 -0.140 0.000 1.154 42 G CA 1.263 46.248 45.100 -0.192 0.000 0.767 42 G HN 0.380 nan 8.290 nan 0.000 0.552 43 V N 0.685 120.518 119.914 -0.136 0.000 2.295 43 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 43 V C 3.016 179.058 176.094 -0.086 0.000 1.049 43 V CA 2.231 64.477 62.300 -0.090 0.000 1.024 43 V CB -0.484 31.288 31.823 -0.086 0.000 0.648 43 V HN 0.482 nan 8.190 nan 0.000 0.447 44 S N -0.404 115.223 115.700 -0.121 0.000 2.370 44 S HA -0.234 4.235 4.470 -0.002 0.000 0.226 44 S C 2.170 176.717 174.600 -0.087 0.000 1.033 44 S CA 1.672 59.807 58.200 -0.108 0.000 1.011 44 S CB -0.278 62.834 63.200 -0.147 0.000 0.852 44 S HN 0.551 nan 8.310 nan 0.000 0.457 45 R N 0.198 120.636 120.500 -0.103 0.000 2.152 45 R HA 0.063 4.402 4.340 -0.002 0.000 0.232 45 R C 1.895 178.176 176.300 -0.032 0.000 1.117 45 R CA 1.113 57.171 56.100 -0.070 0.000 0.981 45 R CB -0.364 29.886 30.300 -0.083 0.000 0.870 45 R HN 0.431 nan 8.270 nan 0.000 0.451 46 L N -0.312 120.898 121.223 -0.021 0.000 2.599 46 L HA 0.115 4.454 4.340 -0.002 0.000 0.230 46 L C 1.078 177.961 176.870 0.021 0.000 1.141 46 L CA 0.470 55.330 54.840 0.033 0.000 0.877 46 L CB 0.140 42.249 42.059 0.083 0.000 1.009 46 L HN 0.466 nan 8.230 nan 0.000 0.447 47 G N -0.239 108.557 108.800 -0.008 0.000 2.157 47 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.239 47 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.239 47 G C 0.042 174.928 174.900 -0.023 0.000 0.982 47 G CA -0.105 44.986 45.100 -0.014 0.000 0.650 47 G HN 0.096 nan 8.290 nan 0.000 0.527 48 V N 1.371 121.268 119.914 -0.029 0.000 2.435 48 V HA 0.414 4.533 4.120 -0.002 0.000 0.290 48 V C 0.740 176.810 176.094 -0.040 0.000 1.030 48 V CA -1.043 61.237 62.300 -0.033 0.000 0.881 48 V CB 1.742 33.546 31.823 -0.032 0.000 0.983 48 V HN 0.282 nan 8.190 nan 0.000 0.445 49 K N 3.215 123.594 120.400 -0.036 0.000 2.447 49 K HA 0.320 4.639 4.320 -0.002 0.000 0.281 49 K C 0.241 176.815 176.600 -0.043 0.000 1.031 49 K CA 0.166 56.430 56.287 -0.038 0.000 1.019 49 K CB 0.635 33.118 32.500 -0.029 0.000 0.918 49 K HN 0.875 nan 8.250 nan 0.000 0.476 50 S N 0.847 116.514 115.700 -0.056 0.000 2.570 50 S HA 0.581 5.050 4.470 -0.002 0.000 0.286 50 S C -0.701 173.862 174.600 -0.061 0.000 1.099 50 S CA -0.874 57.290 58.200 -0.060 0.000 0.913 50 S CB 2.026 65.177 63.200 -0.081 0.000 1.085 50 S HN 0.344 nan 8.310 nan 0.000 0.480 51 S N 0.855 116.523 115.700 -0.053 0.000 2.568 51 S HA 0.773 5.242 4.470 -0.002 0.000 0.293 51 S C -1.537 173.032 174.600 -0.052 0.000 1.089 51 S CA -0.682 57.488 58.200 -0.050 0.000 0.945 51 S CB 1.396 64.573 63.200 -0.038 0.000 1.077 51 S HN 0.840 nan 8.310 nan 0.000 0.485 52 L N 2.588 123.781 121.223 -0.051 0.000 2.356 52 L HA 0.662 5.001 4.340 -0.002 0.000 0.277 52 L C -1.567 175.278 176.870 -0.041 0.000 0.996 52 L CA -0.368 54.445 54.840 -0.046 0.000 0.822 52 L CB 1.016 43.046 42.059 -0.048 0.000 1.256 52 L HN 0.667 nan 8.230 nan 0.000 0.413 53 I N 4.511 125.056 120.570 -0.042 0.000 2.330 53 I HA 0.619 4.788 4.170 -0.002 0.000 0.289 53 I C 0.099 176.197 176.117 -0.031 0.000 1.001 53 I CA 0.061 61.330 61.300 -0.053 0.000 1.193 53 I CB 1.462 39.410 38.000 -0.087 0.000 1.345 53 I HN 0.750 nan 8.210 nan 0.000 0.461 54 S N 5.834 121.522 115.700 -0.019 0.000 2.755 54 S HA 0.580 5.049 4.470 -0.002 0.000 0.286 54 S C -1.727 172.888 174.600 0.024 0.000 1.207 54 S CA -0.733 57.471 58.200 0.007 0.000 0.892 54 S CB 1.741 64.942 63.200 0.001 0.000 1.240 54 S HN 0.571 nan 8.310 nan 0.000 0.525 55 K N 1.351 121.787 120.400 0.059 0.000 2.553 55 K HA 0.635 4.954 4.320 -0.002 0.000 0.250 55 K C -1.239 175.413 176.600 0.088 0.000 0.953 55 K CA -0.621 55.702 56.287 0.060 0.000 0.800 55 K CB 1.644 34.176 32.500 0.053 0.000 1.243 55 K HN 0.662 nan 8.250 nan 0.000 0.435 56 V N -0.065 119.892 119.914 0.073 0.000 3.158 56 V HA 0.864 4.983 4.120 -0.002 0.000 0.315 56 V C 0.209 176.344 176.094 0.068 0.000 1.148 56 V CA -0.673 61.683 62.300 0.093 0.000 1.042 56 V CB 1.454 33.338 31.823 0.101 0.000 1.101 56 V HN 0.761 nan 8.190 nan 0.000 0.448 57 G N 0.128 108.977 108.800 0.083 0.000 2.504 57 G HA2 0.315 4.273 3.960 -0.002 0.000 0.288 57 G HA3 0.315 4.273 3.960 -0.002 0.000 0.288 57 G C -0.210 174.720 174.900 0.049 0.000 1.182 57 G CA -0.519 44.609 45.100 0.047 0.000 0.894 57 G HN 0.964 nan 8.290 nan 0.000 0.521 58 N N 0.541 119.251 118.700 0.017 0.000 3.124 58 N HA 0.199 4.938 4.740 -0.002 0.000 0.284 58 N C -0.807 174.723 175.510 0.033 0.000 1.209 58 N CA -0.504 52.558 53.050 0.021 0.000 1.149 58 N CB -0.221 38.266 38.487 0.001 0.000 1.434 58 N HN 0.595 nan 8.380 nan 0.000 0.529 59 D N -0.717 119.716 120.400 0.055 0.000 2.664 59 D HA 0.414 5.053 4.640 -0.002 0.000 0.292 59 D C -2.264 174.062 176.300 0.044 0.000 1.214 59 D CA -1.420 52.602 54.000 0.036 0.000 0.932 59 D CB 0.543 41.369 40.800 0.043 0.000 1.420 59 D HN -0.127 nan 8.370 nan 0.000 0.471 60 P HA -0.068 nan 4.420 nan 0.000 0.216 60 P C 0.962 178.413 177.300 0.251 0.000 1.150 60 P CA 1.020 64.150 63.100 0.050 0.000 0.837 60 P CB -0.013 31.646 31.700 -0.068 0.000 0.786 61 F N -0.355 119.612 119.950 0.030 0.000 2.234 61 F HA 0.050 4.575 4.527 -0.002 0.000 0.299 61 F C 2.475 178.349 175.800 0.124 0.000 1.087 61 F CA 1.100 59.131 58.000 0.052 0.000 1.340 61 F CB -1.838 37.155 39.000 -0.012 0.000 1.031 61 F HN -0.053 nan 8.300 nan 0.000 0.500 62 G N -0.134 108.834 108.800 0.280 0.000 2.402 62 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 62 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 62 G C 1.576 176.572 174.900 0.160 0.000 1.162 62 G CA 0.562 45.773 45.100 0.185 0.000 0.777 62 G HN 0.357 nan 8.290 nan 0.000 0.539 63 E N -0.565 119.732 120.200 0.161 0.000 2.110 63 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 63 E C 2.066 178.756 176.600 0.151 0.000 0.988 63 E CA 1.000 57.477 56.400 0.129 0.000 0.804 63 E CB -0.289 29.479 29.700 0.114 0.000 0.745 63 E HN 0.572 nan 8.360 nan 0.000 0.458 64 Y N 1.847 122.195 120.300 0.079 0.000 2.097 64 Y HA -0.241 4.308 4.550 -0.002 0.000 0.282 64 Y C 1.962 177.879 175.900 0.029 0.000 1.152 64 Y CA 1.538 59.666 58.100 0.046 0.000 1.136 64 Y CB -0.381 38.099 38.460 0.032 0.000 0.975 64 Y HN -0.078 nan 8.280 nan 0.000 0.498 65 L N -0.196 121.024 121.223 -0.004 0.000 2.012 65 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 65 L C 2.549 179.386 176.870 -0.056 0.000 1.073 65 L CA 1.796 56.578 54.840 -0.098 0.000 0.748 65 L CB -0.683 41.409 42.059 0.055 0.000 0.891 65 L HN 0.314 nan 8.230 nan 0.000 0.431 66 I N -0.434 120.135 120.570 -0.001 0.000 2.226 66 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 66 I C 2.499 178.607 176.117 -0.014 0.000 1.100 66 I CA 1.320 62.623 61.300 0.006 0.000 1.374 66 I CB -0.258 37.756 38.000 0.023 0.000 1.057 66 I HN 0.309 nan 8.210 nan 0.000 0.413 67 E N 0.407 120.585 120.200 -0.036 0.000 2.047 67 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 67 E C 2.127 178.692 176.600 -0.058 0.000 0.987 67 E CA 0.930 57.307 56.400 -0.039 0.000 0.799 67 E CB 0.026 29.711 29.700 -0.026 0.000 0.752 67 E HN 0.379 nan 8.360 nan 0.000 0.449 68 E N 0.752 120.862 120.200 -0.149 0.000 2.077 68 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 68 E C 2.270 178.964 176.600 0.156 0.000 0.989 68 E CA 0.750 57.116 56.400 -0.056 0.000 0.800 68 E CB -0.260 29.267 29.700 -0.288 0.000 0.746 68 E HN 0.306 nan 8.360 nan 0.000 0.452 69 L N 0.676 121.974 121.223 0.125 0.000 2.046 69 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 69 L C 2.507 179.362 176.870 -0.026 0.000 1.077 69 L CA 0.989 55.852 54.840 0.038 0.000 0.747 69 L CB -0.324 41.743 42.059 0.015 0.000 0.896 69 L HN 0.008 nan 8.230 nan 0.000 0.432 70 S N -0.255 115.439 115.700 -0.010 0.000 2.382 70 S HA -0.172 4.297 4.470 -0.002 0.000 0.228 70 S C 1.887 176.478 174.600 -0.014 0.000 1.027 70 S CA 1.204 59.394 58.200 -0.017 0.000 0.991 70 S CB -0.112 63.082 63.200 -0.009 0.000 0.823 70 S HN 0.360 nan 8.310 nan 0.000 0.469 71 K N 0.897 121.299 120.400 0.003 0.000 2.209 71 K HA -0.032 4.287 4.320 -0.002 0.000 0.204 71 K C 1.304 177.903 176.600 -0.002 0.000 1.048 71 K CA 0.821 57.115 56.287 0.012 0.000 0.940 71 K CB 0.005 32.526 32.500 0.035 0.000 0.729 71 K HN 0.234 nan 8.250 nan 0.000 0.451 72 E N 0.689 120.872 120.200 -0.028 0.000 2.465 72 E HA 0.011 4.360 4.350 -0.002 0.000 0.191 72 E C -0.296 176.244 176.600 -0.100 0.000 1.053 72 E CA 0.015 56.362 56.400 -0.089 0.000 0.869 72 E CB 0.121 29.687 29.700 -0.224 0.000 0.977 72 E HN 0.239 nan 8.360 nan 0.000 0.483 73 N N -0.209 118.451 118.700 -0.066 0.000 2.753 73 N HA -0.156 4.583 4.740 -0.002 0.000 0.251 73 N C -0.248 175.217 175.510 -0.074 0.000 1.097 73 N CA 0.532 53.546 53.050 -0.059 0.000 0.786 73 N CB -1.779 36.678 38.487 -0.051 0.000 1.137 73 N HN 0.008 nan 8.380 nan 0.000 0.566 74 V N 1.270 121.126 119.914 -0.098 0.000 2.555 74 V HA 0.067 4.186 4.120 -0.002 0.000 0.286 74 V C 0.849 176.903 176.094 -0.067 0.000 1.044 74 V CA -0.519 61.719 62.300 -0.103 0.000 1.026 74 V CB 1.446 33.181 31.823 -0.147 0.000 0.981 74 V HN 0.123 nan 8.190 nan 0.000 0.480 75 D N 3.685 124.052 120.400 -0.056 0.000 2.401 75 D HA 0.046 4.685 4.640 -0.002 0.000 0.254 75 D C 1.110 177.388 176.300 -0.036 0.000 1.192 75 D CA 0.369 54.345 54.000 -0.039 0.000 0.885 75 D CB 1.334 42.114 40.800 -0.034 0.000 1.147 75 D HN 0.740 nan 8.370 nan 0.000 0.478 76 T N 0.756 115.294 114.554 -0.027 0.000 3.092 76 T HA 0.151 4.500 4.350 -0.002 0.000 0.258 76 T C 1.553 176.244 174.700 -0.015 0.000 1.031 76 T CA -0.297 61.791 62.100 -0.020 0.000 0.925 76 T CB -0.014 68.846 68.868 -0.012 0.000 1.036 76 T HN 0.316 nan 8.240 nan 0.000 0.544 77 R N 1.031 121.522 120.500 -0.016 0.000 2.159 77 R HA 0.024 4.363 4.340 -0.002 0.000 0.237 77 R C 2.401 178.690 176.300 -0.018 0.000 1.131 77 R CA 1.343 57.435 56.100 -0.012 0.000 0.982 77 R CB -0.486 29.808 30.300 -0.010 0.000 0.868 77 R HN 0.509 nan 8.270 nan 0.000 0.453 78 G N 0.333 109.117 108.800 -0.028 0.000 3.088 78 G HA2 0.100 4.059 3.960 -0.002 0.000 0.212 78 G HA3 0.100 4.059 3.960 -0.002 0.000 0.212 78 G C 0.338 175.218 174.900 -0.034 0.000 1.173 78 G CA -0.254 44.821 45.100 -0.042 0.000 0.779 78 G HN 0.088 nan 8.290 nan 0.000 0.540 79 I N 1.515 122.074 120.570 -0.018 0.000 2.312 79 I HA 0.243 4.412 4.170 -0.002 0.000 0.290 79 I C -0.260 175.858 176.117 0.002 0.000 1.008 79 I CA -0.622 60.675 61.300 -0.005 0.000 1.226 79 I CB 1.841 39.844 38.000 0.005 0.000 1.371 79 I HN -0.270 nan 8.210 nan 0.000 0.468 80 V N 6.771 126.687 119.914 0.004 0.000 2.716 80 V HA 0.323 4.442 4.120 -0.002 0.000 0.304 80 V C 0.188 176.293 176.094 0.018 0.000 1.053 80 V CA -0.807 61.498 62.300 0.007 0.000 0.984 80 V CB 1.844 33.667 31.823 0.001 0.000 1.021 80 V HN 0.611 nan 8.190 nan 0.000 0.467 81 K N 2.216 122.625 120.400 0.015 0.000 2.213 81 K HA 0.319 4.638 4.320 -0.002 0.000 0.270 81 K C -0.749 175.855 176.600 0.006 0.000 1.002 81 K CA -0.587 55.710 56.287 0.018 0.000 0.868 81 K CB 1.167 33.678 32.500 0.018 0.000 1.093 81 K HN 0.623 nan 8.250 nan 0.000 0.454 82 D N 2.825 123.226 120.400 0.001 0.000 2.277 82 D HA 0.010 4.649 4.640 -0.002 0.000 0.249 82 D C 0.406 176.683 176.300 -0.040 0.000 1.134 82 D CA 0.071 54.061 54.000 -0.017 0.000 0.863 82 D CB 1.178 41.964 40.800 -0.022 0.000 1.143 82 D HN 0.435 nan 8.370 nan 0.000 0.458 83 E N 2.739 122.916 120.200 -0.039 0.000 2.427 83 E HA -0.066 4.283 4.350 -0.002 0.000 0.196 83 E C 0.914 177.462 176.600 -0.086 0.000 1.028 83 E CA 0.685 57.056 56.400 -0.049 0.000 0.864 83 E CB 0.536 30.218 29.700 -0.030 0.000 0.813 83 E HN 0.444 nan 8.360 nan 0.000 0.514 84 K N 0.308 120.647 120.400 -0.101 0.000 2.274 84 K HA 0.119 4.438 4.320 -0.002 0.000 0.219 84 K C 0.765 177.215 176.600 -0.249 0.000 1.058 84 K CA 0.163 56.367 56.287 -0.138 0.000 0.920 84 K CB -0.131 32.320 32.500 -0.081 0.000 1.124 84 K HN -0.118 nan 8.250 nan 0.000 0.464 85 K N 2.657 122.953 120.400 -0.173 0.000 2.382 85 K HA 0.083 4.402 4.320 -0.002 0.000 0.275 85 K C 0.436 176.909 176.600 -0.213 0.000 1.009 85 K CA 0.209 56.395 56.287 -0.169 0.000 0.970 85 K CB 0.172 32.638 32.500 -0.058 0.000 0.934 85 K HN 0.223 nan 8.250 nan 0.000 0.479 86 H N 0.612 119.687 119.070 0.009 0.000 2.508 86 H HA 0.109 4.664 4.556 -0.002 0.000 0.358 86 H C 0.109 175.459 175.328 0.037 0.000 1.212 86 H CA -0.102 55.953 56.048 0.012 0.000 1.356 86 H CB 0.694 30.454 29.762 -0.004 0.000 1.525 86 H HN 0.398 nan 8.280 nan 0.000 0.578 87 T N 1.081 115.760 114.554 0.208 0.000 2.946 87 T HA 0.063 4.412 4.350 -0.002 0.000 0.311 87 T C 1.058 175.870 174.700 0.186 0.000 1.063 87 T CA 0.092 62.307 62.100 0.191 0.000 1.139 87 T CB 0.195 69.210 68.868 0.245 0.000 0.994 87 T HN 0.664 nan 8.240 nan 0.000 0.547 88 G N 1.966 110.890 108.800 0.207 0.000 2.491 88 G HA2 0.478 4.437 3.960 -0.002 0.000 0.238 88 G HA3 0.478 4.437 3.960 -0.002 0.000 0.238 88 G C -0.164 174.837 174.900 0.168 0.000 1.277 88 G CA -0.539 44.712 45.100 0.251 0.000 0.851 88 G HN 0.906 nan 8.290 nan 0.000 0.573 89 I N -1.302 119.348 120.570 0.133 0.000 2.802 89 I HA 0.779 4.947 4.170 -0.002 0.000 0.298 89 I C -1.300 174.820 176.117 0.006 0.000 1.176 89 I CA -1.385 59.892 61.300 -0.038 0.000 1.025 89 I CB 2.436 40.332 38.000 -0.174 0.000 1.243 89 I HN 0.493 nan 8.210 nan 0.000 0.424 90 V N 5.251 125.075 119.914 -0.151 0.000 2.711 90 V HA 0.543 4.661 4.120 -0.002 0.000 0.304 90 V C -1.577 174.418 176.094 -0.165 0.000 1.097 90 V CA -0.296 61.998 62.300 -0.011 0.000 0.906 90 V CB 2.062 33.896 31.823 0.020 0.000 1.015 90 V HN 0.632 nan 8.190 nan 0.000 0.427 91 F N 6.440 126.475 119.950 0.142 0.000 2.411 91 F HA 0.681 5.207 4.527 -0.001 0.000 0.350 91 F C 0.363 176.302 175.800 0.231 0.000 1.114 91 F CA -0.191 57.868 58.000 0.099 0.000 1.135 91 F CB 1.830 40.831 39.000 0.002 0.000 1.120 91 F HN 0.519 nan 8.300 nan 0.000 0.495 92 V N 1.411 121.554 119.914 0.382 0.000 2.789 92 V HA 0.699 4.818 4.120 -0.002 0.000 0.311 92 V C -1.176 175.092 176.094 0.291 0.000 1.073 92 V CA -0.855 61.642 62.300 0.328 0.000 0.921 92 V CB 1.876 33.822 31.823 0.204 0.000 1.009 92 V HN 0.650 nan 8.190 nan 0.000 0.426 93 Q N 3.156 123.097 119.800 0.235 0.000 2.381 93 Q HA 0.587 4.926 4.340 -0.002 0.000 0.263 93 Q C -0.382 175.690 176.000 0.120 0.000 1.030 93 Q CA -0.279 55.615 55.803 0.152 0.000 0.772 93 Q CB 1.353 30.166 28.738 0.126 0.000 1.232 93 Q HN 0.903 nan 8.270 nan 0.000 0.476 94 L N 1.837 123.112 121.223 0.087 0.000 2.446 94 L HA 0.189 4.528 4.340 -0.002 0.000 0.219 94 L C 0.530 177.425 176.870 0.042 0.000 1.116 94 L CA 0.394 55.273 54.840 0.064 0.000 0.844 94 L CB 0.050 42.133 42.059 0.040 0.000 0.970 94 L HN 0.412 nan 8.230 nan 0.000 0.457 95 K N 0.019 120.439 120.400 0.033 0.000 2.102 95 K HA 0.516 4.835 4.320 -0.002 0.000 0.244 95 K C 0.503 177.115 176.600 0.020 0.000 1.021 95 K CA 0.257 56.556 56.287 0.019 0.000 0.913 95 K CB 0.651 33.155 32.500 0.007 0.000 1.062 95 K HN 0.062 nan 8.250 nan 0.000 0.485 96 G N -0.397 108.410 108.800 0.012 0.000 2.728 96 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.294 96 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.294 96 G C 0.305 175.212 174.900 0.012 0.000 1.342 96 G CA -0.252 44.854 45.100 0.011 0.000 0.866 96 G HN 0.609 nan 8.290 nan 0.000 0.534 97 A N -0.875 121.951 122.820 0.010 0.000 2.081 97 A HA 0.531 4.850 4.320 -0.002 0.000 0.214 97 A C 1.738 179.329 177.584 0.013 0.000 1.158 97 A CA 1.942 53.985 52.037 0.010 0.000 0.724 97 A CB -0.168 18.835 19.000 0.006 0.000 0.826 97 A HN 2.224 nan 8.150 nan 0.000 0.463 98 S N 0.917 116.625 115.700 0.014 0.000 2.222 98 S HA 0.503 4.972 4.470 -0.002 0.000 0.173 98 S C -2.803 171.811 174.600 0.024 0.000 1.466 98 S CA -1.427 56.782 58.200 0.014 0.000 1.184 98 S CB -0.144 63.058 63.200 0.004 0.000 1.168 98 S HN 0.110 nan 8.310 nan 0.000 0.475 99 P HA 0.181 nan 4.420 nan 0.000 0.264 99 P C -0.048 177.299 177.300 0.077 0.000 1.179 99 P CA 0.432 63.574 63.100 0.070 0.000 0.763 99 P CB 0.500 32.251 31.700 0.085 0.000 0.806 100 S N 1.379 117.142 115.700 0.105 0.000 2.651 100 S HA 0.895 5.364 4.470 -0.002 0.000 0.279 100 S C -1.059 173.660 174.600 0.199 0.000 1.148 100 S CA -0.796 57.433 58.200 0.048 0.000 0.837 100 S CB 1.571 64.764 63.200 -0.012 0.000 1.138 100 S HN 0.403 nan 8.310 nan 0.000 0.478 101 F N -1.186 118.824 119.950 0.100 0.000 2.713 101 F HA 0.861 5.389 4.527 0.002 0.000 0.311 101 F C -2.113 173.772 175.800 0.141 0.000 1.141 101 F CA -1.354 56.728 58.000 0.137 0.000 0.939 101 F CB 1.209 40.280 39.000 0.118 0.000 1.325 101 F HN 0.657 nan 8.300 nan 0.000 0.453 102 L N 3.348 124.869 121.223 0.497 0.000 2.427 102 L HA 0.610 4.949 4.340 -0.002 0.000 0.264 102 L C -1.842 175.336 176.870 0.513 0.000 0.989 102 L CA -0.638 54.427 54.840 0.374 0.000 0.865 102 L CB 1.399 43.641 42.059 0.304 0.000 1.209 102 L HN 0.883 nan 8.230 nan 0.000 0.430 103 L N 4.475 125.969 121.223 0.451 0.000 2.295 103 L HA 0.534 4.873 4.340 -0.002 0.000 0.285 103 L C -1.195 175.819 176.870 0.240 0.000 1.035 103 L CA -0.509 54.566 54.840 0.392 0.000 0.806 103 L CB 0.980 43.259 42.059 0.366 0.000 1.214 103 L HN 0.523 nan 8.230 nan 0.000 0.426 104 Y N 3.592 124.023 120.300 0.219 0.000 2.383 104 Y HA 0.139 4.688 4.550 -0.002 0.000 0.344 104 Y C 1.004 177.009 175.900 0.175 0.000 0.986 104 Y CA -0.658 57.546 58.100 0.173 0.000 1.175 104 Y CB 0.862 39.415 38.460 0.155 0.000 1.152 104 Y HN 0.689 nan 8.280 nan 0.000 0.511 105 D N -0.104 120.404 120.400 0.180 0.000 2.305 105 D HA -0.098 4.541 4.640 -0.002 0.000 0.206 105 D C 0.110 176.491 176.300 0.136 0.000 0.974 105 D CA 0.442 54.558 54.000 0.192 0.000 0.871 105 D CB 0.033 40.812 40.800 -0.035 0.000 0.947 105 D HN 0.366 nan 8.370 nan 0.000 0.516 106 D N 1.199 121.655 120.400 0.094 0.000 2.558 106 D HA 0.201 4.840 4.640 -0.002 0.000 0.221 106 D C -0.167 176.183 176.300 0.083 0.000 1.143 106 D CA -0.309 53.727 54.000 0.061 0.000 1.010 106 D CB 0.233 41.063 40.800 0.049 0.000 1.068 106 D HN 0.082 nan 8.370 nan 0.000 0.511 107 V N -0.903 119.034 119.914 0.038 0.000 3.160 107 V HA 0.761 4.880 4.120 -0.002 0.000 0.310 107 V C 1.471 177.496 176.094 -0.115 0.000 1.181 107 V CA -0.427 61.854 62.300 -0.031 0.000 1.047 107 V CB 0.985 32.765 31.823 -0.071 0.000 1.068 107 V HN 0.087 nan 8.190 nan 0.000 0.441 108 A N 0.748 123.529 122.820 -0.066 0.000 1.903 108 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 108 A C 1.846 179.412 177.584 -0.030 0.000 1.191 108 A CA 2.675 54.695 52.037 -0.028 0.000 0.638 108 A CB -1.303 17.715 19.000 0.031 0.000 0.823 108 A HN 1.743 nan 8.150 nan 0.000 0.451 109 Y N -3.362 116.915 120.300 -0.038 0.000 2.497 109 Y HA 0.061 4.610 4.550 -0.003 0.000 0.292 109 Y C 1.463 177.323 175.900 -0.067 0.000 1.137 109 Y CA 0.627 58.665 58.100 -0.102 0.000 1.285 109 Y CB -0.732 37.603 38.460 -0.207 0.000 0.991 109 Y HN 0.153 nan 8.280 nan 0.000 0.556 110 F N 0.561 120.345 119.950 -0.277 0.000 2.797 110 F HA 0.184 4.709 4.527 -0.003 0.000 0.302 110 F C 0.846 176.604 175.800 -0.070 0.000 1.130 110 F CA -0.719 57.194 58.000 -0.144 0.000 1.387 110 F CB -0.521 38.319 39.000 -0.266 0.000 1.107 110 F HN 0.132 nan 8.300 nan 0.000 0.577 114 L N 0.774 122.032 121.223 0.058 0.000 2.131 114 L HA -0.042 4.297 4.340 -0.002 0.000 0.210 114 L C 2.513 179.443 176.870 0.100 0.000 1.092 114 L CA 1.687 56.585 54.840 0.097 0.000 0.759 114 L CB -0.704 41.453 42.059 0.163 0.000 0.903 114 L HN 0.713 nan 8.230 nan 0.000 0.435 115 N N -0.400 118.348 118.700 0.079 0.000 2.443 115 N HA -0.161 4.578 4.740 -0.002 0.000 0.184 115 N C 0.813 176.344 175.510 0.034 0.000 1.037 115 N CA 0.604 53.697 53.050 0.072 0.000 0.896 115 N CB 0.092 38.612 38.487 0.054 0.000 0.959 115 N HN 0.316 nan 8.380 nan 0.000 0.442 116 D N 0.213 120.614 120.400 0.003 0.000 2.349 116 D HA 0.039 4.678 4.640 -0.002 0.000 0.215 116 D C 0.086 176.333 176.300 -0.088 0.000 1.016 116 D CA 0.317 54.302 54.000 -0.026 0.000 0.870 116 D CB 0.464 41.255 40.800 -0.016 0.000 0.917 116 D HN 0.182 nan 8.370 nan 0.000 0.524 117 I N 2.173 122.648 120.570 -0.157 0.000 2.322 117 I HA 0.022 4.191 4.170 -0.002 0.000 0.292 117 I C 0.724 176.579 176.117 -0.437 0.000 1.060 117 I CA -0.363 60.707 61.300 -0.385 0.000 1.309 117 I CB 0.080 37.664 38.000 -0.694 0.000 1.415 117 I HN -0.185 nan 8.210 nan 0.000 0.492 118 N N 6.344 124.861 118.700 -0.304 0.000 2.415 118 N HA -0.009 4.730 4.740 -0.002 0.000 0.250 118 N C 0.642 176.026 175.510 -0.210 0.000 1.127 118 N CA -0.137 52.814 53.050 -0.166 0.000 0.945 118 N CB 0.406 38.843 38.487 -0.083 0.000 1.196 118 N HN 0.470 nan 8.380 nan 0.000 0.499 119 W N 2.262 123.562 121.300 -0.000 0.000 2.425 119 W HA -0.050 4.609 4.660 -0.001 0.000 0.277 119 W C 1.713 178.230 176.519 -0.003 0.000 1.231 119 W CA 0.002 57.345 57.345 -0.003 0.000 1.248 119 W CB 0.253 29.711 29.460 -0.004 0.000 1.117 119 W HN 0.481 nan 8.180 nan 0.000 0.568 120 D N 0.445 120.953 120.400 0.179 0.000 2.097 120 D HA -0.179 4.460 4.640 -0.002 0.000 0.195 120 D C 2.091 178.430 176.300 0.066 0.000 0.989 120 D CA 1.526 55.592 54.000 0.109 0.000 0.827 120 D CB -0.628 40.216 40.800 0.072 0.000 0.966 120 D HN 0.189 nan 8.370 nan 0.000 0.456 121 I N 0.970 121.555 120.570 0.026 0.000 2.264 121 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 121 I C 2.337 178.456 176.117 0.004 0.000 1.111 121 I CA 0.636 61.936 61.300 -0.000 0.000 1.382 121 I CB -0.075 37.906 38.000 -0.031 0.000 1.060 121 I HN -0.119 nan 8.210 nan 0.000 0.418 122 V N 0.297 120.216 119.914 0.007 0.000 2.809 122 V HA -0.205 3.914 4.120 -0.002 0.000 0.256 122 V C 2.343 178.495 176.094 0.097 0.000 1.080 122 V CA 1.455 63.773 62.300 0.029 0.000 1.102 122 V CB -0.561 31.260 31.823 -0.003 0.000 0.705 122 V HN 0.454 nan 8.190 nan 0.000 0.475 123 E N 0.349 120.617 120.200 0.114 0.000 2.107 123 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 123 E C 2.148 178.783 176.600 0.058 0.000 0.982 123 E CA 1.114 57.574 56.400 0.100 0.000 0.809 123 E CB 0.108 29.867 29.700 0.097 0.000 0.756 123 E HN 0.733 nan 8.360 nan 0.000 0.459 124 E N 0.782 121.008 120.200 0.043 0.000 2.047 124 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 124 E C 0.769 177.381 176.600 0.021 0.000 0.987 124 E CA 0.431 56.846 56.400 0.025 0.000 0.799 124 E CB -0.196 29.513 29.700 0.016 0.000 0.752 124 E HN 0.176 nan 8.360 nan 0.000 0.449 125 A N 1.760 124.592 122.820 0.020 0.000 2.598 125 A HA -0.120 4.199 4.320 -0.002 0.000 0.239 125 A C 0.874 178.471 177.584 0.021 0.000 1.032 125 A CA 0.427 52.474 52.037 0.016 0.000 0.760 125 A CB 0.276 19.286 19.000 0.016 0.000 0.946 125 A HN 0.020 nan 8.150 nan 0.000 0.512 126 K N 1.266 121.674 120.400 0.015 0.000 2.352 126 K HA 0.330 4.649 4.320 -0.002 0.000 0.194 126 K C 0.003 176.616 176.600 0.021 0.000 1.038 126 K CA 0.813 57.109 56.287 0.015 0.000 1.023 126 K CB 0.205 32.709 32.500 0.006 0.000 0.840 126 K HN 0.734 nan 8.250 nan 0.000 0.519 127 I N 0.940 121.523 120.570 0.022 0.000 2.569 127 I HA 0.201 4.370 4.170 -0.002 0.000 0.290 127 I C -1.117 175.025 176.117 0.042 0.000 1.088 127 I CA -0.999 60.320 61.300 0.032 0.000 1.047 127 I CB 2.767 40.779 38.000 0.021 0.000 1.237 127 I HN -0.414 nan 8.210 nan 0.000 0.421 128 V N 4.709 124.665 119.914 0.070 0.000 2.444 128 V HA 0.361 4.480 4.120 -0.002 0.000 0.294 128 V C -0.451 175.742 176.094 0.163 0.000 1.022 128 V CA -0.680 61.672 62.300 0.087 0.000 0.850 128 V CB 1.850 33.714 31.823 0.067 0.000 0.992 128 V HN 0.733 nan 8.190 nan 0.000 0.426 129 N N 4.607 123.398 118.700 0.150 0.000 2.408 129 N HA 0.682 5.421 4.740 -0.002 0.000 0.280 129 N C -0.953 174.729 175.510 0.287 0.000 1.002 129 N CA -0.499 52.661 53.050 0.184 0.000 0.907 129 N CB 1.142 39.668 38.487 0.065 0.000 1.161 129 N HN 0.571 nan 8.380 nan 0.000 0.488 130 F N 0.530 120.553 119.950 0.123 0.000 2.599 130 F HA 0.866 5.392 4.527 -0.001 0.000 0.311 130 F C 0.235 176.159 175.800 0.207 0.000 1.076 130 F CA -1.181 56.911 58.000 0.153 0.000 0.937 130 F CB 1.027 40.130 39.000 0.173 0.000 1.282 130 F HN 0.405 nan 8.300 nan 0.000 0.460 131 G N 0.211 109.106 108.800 0.158 0.000 2.488 131 G HA2 0.396 4.355 3.960 -0.002 0.000 0.318 131 G HA3 0.396 4.355 3.960 -0.002 0.000 0.318 131 G C 0.264 175.293 174.900 0.216 0.000 1.188 131 G CA -0.313 44.779 45.100 -0.013 0.000 0.944 131 G HN 1.053 nan 8.290 nan 0.000 0.495 132 S N -0.669 115.101 115.700 0.116 0.000 2.458 132 S HA -0.059 4.410 4.470 -0.002 0.000 0.223 132 S C 2.176 177.042 174.600 0.444 0.000 1.019 132 S CA 0.979 59.435 58.200 0.427 0.000 0.937 132 S CB -0.001 63.415 63.200 0.361 0.000 0.788 132 S HN 0.249 nan 8.310 nan 0.000 0.511 133 V N 1.969 122.048 119.914 0.275 0.000 2.332 133 V HA -0.128 3.991 4.120 -0.002 0.000 0.248 133 V C 2.420 178.733 176.094 0.366 0.000 1.055 133 V CA 1.877 64.344 62.300 0.278 0.000 1.038 133 V CB -0.755 31.126 31.823 0.098 0.000 0.651 133 V HN 0.574 nan 8.190 nan 0.000 0.450 134 I N -0.325 120.420 120.570 0.293 0.000 2.454 134 I HA -0.194 3.975 4.170 -0.002 0.000 0.254 134 I C 1.894 178.295 176.117 0.473 0.000 1.156 134 I CA 1.609 63.121 61.300 0.354 0.000 1.433 134 I CB -0.249 37.893 38.000 0.235 0.000 1.082 134 I HN 0.217 nan 8.210 nan 0.000 0.432 135 L N 0.043 121.537 121.223 0.451 0.000 2.465 135 L HA -0.004 4.335 4.340 -0.002 0.000 0.224 135 L C 2.520 179.518 176.870 0.212 0.000 1.145 135 L CA 0.693 55.792 54.840 0.431 0.000 0.834 135 L CB -0.956 41.456 42.059 0.588 0.000 0.944 135 L HN 0.270 nan 8.230 nan 0.000 0.451 136 A N -0.017 122.790 122.820 -0.021 0.000 2.076 136 A HA -0.073 4.246 4.320 -0.002 0.000 0.220 136 A C 1.198 178.324 177.584 -0.763 0.000 1.160 136 A CA 1.199 52.698 52.037 -0.897 0.000 0.653 136 A CB -0.120 18.501 19.000 -0.631 0.000 0.801 136 A HN 0.267 nan 8.150 nan 0.000 0.455 137 R N -1.266 118.943 120.500 -0.485 0.000 2.771 137 R HA 0.399 4.738 4.340 -0.002 0.000 0.274 137 R C -1.464 174.749 176.300 -0.145 0.000 0.987 137 R CA -0.612 55.190 56.100 -0.498 0.000 0.908 137 R CB 0.954 30.634 30.300 -1.034 0.000 1.213 137 R HN 0.351 nan 8.270 nan 0.000 0.468 138 N N 1.474 120.108 118.700 -0.110 0.000 2.482 138 N HA 0.292 5.031 4.740 -0.002 0.000 0.279 138 N C -1.450 174.052 175.510 -0.013 0.000 1.182 138 N CA -1.379 51.662 53.050 -0.014 0.000 0.969 138 N CB 1.384 39.866 38.487 -0.008 0.000 1.201 138 N HN 0.287 nan 8.380 nan 0.000 0.523 139 P HA 0.001 nan 4.420 nan 0.000 0.229 139 P C 0.598 177.943 177.300 0.074 0.000 1.160 139 P CA 0.803 63.929 63.100 0.043 0.000 0.777 139 P CB 0.346 32.068 31.700 0.037 0.000 0.814 140 S N 0.642 116.411 115.700 0.115 0.000 2.374 140 S HA -0.205 4.263 4.470 -0.002 0.000 0.227 140 S C 2.107 176.799 174.600 0.152 0.000 1.037 140 S CA 1.548 59.841 58.200 0.154 0.000 1.024 140 S CB -0.690 62.666 63.200 0.259 0.000 0.861 140 S HN 0.265 nan 8.310 nan 0.000 0.456 141 R N 1.225 121.819 120.500 0.156 0.000 2.080 141 R HA -0.151 4.187 4.340 -0.002 0.000 0.236 141 R C 2.104 178.475 176.300 0.120 0.000 1.137 141 R CA 1.952 58.152 56.100 0.167 0.000 0.943 141 R CB -0.289 30.108 30.300 0.162 0.000 0.846 141 R HN 0.453 nan 8.270 nan 0.000 0.431 142 E N -0.722 119.532 120.200 0.089 0.000 2.110 142 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 142 E C 1.961 178.593 176.600 0.054 0.000 0.988 142 E CA 1.731 58.171 56.400 0.066 0.000 0.804 142 E CB -0.011 29.723 29.700 0.056 0.000 0.745 142 E HN 0.436 nan 8.360 nan 0.000 0.458 143 T N 1.221 115.809 114.554 0.056 0.000 2.708 143 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 143 T C 1.259 175.966 174.700 0.011 0.000 1.037 143 T CA 0.542 62.666 62.100 0.041 0.000 1.146 143 T CB -0.065 68.826 68.868 0.038 0.000 0.865 143 T HN -0.091 nan 8.240 nan 0.000 0.435 147 V N 2.839 122.777 119.914 0.041 0.000 2.255 147 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 147 V C 2.140 178.236 176.094 0.005 0.000 1.051 147 V CA 1.836 64.176 62.300 0.065 0.000 1.018 147 V CB -0.377 31.369 31.823 -0.127 0.000 0.641 147 V HN 0.276 nan 8.190 nan 0.000 0.445 148 I N 0.062 120.541 120.570 -0.151 0.000 2.286 148 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 148 I C 2.430 178.493 176.117 -0.090 0.000 1.115 148 I CA 1.685 62.859 61.300 -0.209 0.000 1.392 148 I CB -1.140 36.544 38.000 -0.528 0.000 1.065 148 I HN 0.351 nan 8.210 nan 0.000 0.418 149 K N 1.733 122.096 120.400 -0.061 0.000 2.026 149 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 149 K C 2.185 178.792 176.600 0.012 0.000 1.048 149 K CA 1.632 57.907 56.287 -0.020 0.000 0.929 149 K CB -0.268 32.226 32.500 -0.010 0.000 0.713 149 K HN 0.142 nan 8.250 nan 0.000 0.439 150 K N 0.904 121.331 120.400 0.046 0.000 2.026 150 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 150 K C 2.038 178.674 176.600 0.061 0.000 1.048 150 K CA 1.842 58.162 56.287 0.055 0.000 0.929 150 K CB -0.340 32.217 32.500 0.095 0.000 0.713 150 K HN 0.450 nan 8.250 nan 0.000 0.439 151 I N -0.683 119.942 120.570 0.092 0.000 2.676 151 I HA -0.041 4.127 4.170 -0.002 0.000 0.259 151 I C 0.503 176.647 176.117 0.045 0.000 1.194 151 I CA 0.153 61.502 61.300 0.082 0.000 1.473 151 I CB -0.476 37.579 38.000 0.093 0.000 1.096 151 I HN -0.090 nan 8.210 nan 0.000 0.443 152 K N 2.993 123.410 120.400 0.028 0.000 2.473 152 K HA 0.115 4.434 4.320 -0.002 0.000 0.277 152 K C 0.980 177.595 176.600 0.024 0.000 1.052 152 K CA 1.317 57.618 56.287 0.024 0.000 1.114 152 K CB -0.330 32.178 32.500 0.015 0.000 0.869 152 K HN 0.617 nan 8.250 nan 0.000 0.481 153 G N 2.250 111.067 108.800 0.027 0.000 2.194 153 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.236 153 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.236 153 G C 0.846 175.760 174.900 0.022 0.000 0.987 153 G CA 0.408 45.521 45.100 0.022 0.000 0.635 153 G HN 0.570 nan 8.290 nan 0.000 0.520 154 S N -0.751 114.966 115.700 0.028 0.000 2.539 154 S HA 0.512 4.981 4.470 -0.002 0.000 0.226 154 S C 0.717 175.337 174.600 0.033 0.000 1.054 154 S CA 0.920 59.137 58.200 0.029 0.000 0.910 154 S CB 0.727 63.948 63.200 0.034 0.000 0.818 154 S HN 0.546 nan 8.310 nan 0.000 0.490 155 S N 0.860 116.583 115.700 0.039 0.000 2.569 155 S HA 0.568 5.037 4.470 -0.002 0.000 0.280 155 S C -0.829 173.799 174.600 0.046 0.000 1.111 155 S CA -0.709 57.516 58.200 0.040 0.000 0.887 155 S CB 1.510 64.737 63.200 0.046 0.000 1.095 155 S HN 0.204 nan 8.310 nan 0.000 0.476 156 L N 2.587 123.837 121.223 0.045 0.000 2.426 156 L HA 0.327 4.666 4.340 -0.002 0.000 0.271 156 L C -0.535 176.382 176.870 0.080 0.000 1.169 156 L CA -0.261 54.612 54.840 0.054 0.000 0.836 156 L CB 0.158 42.243 42.059 0.044 0.000 1.112 156 L HN 0.428 nan 8.230 nan 0.000 0.465 157 I N 2.765 123.398 120.570 0.105 0.000 2.354 157 I HA 0.455 4.624 4.170 -0.002 0.000 0.292 157 I C 0.287 176.524 176.117 0.199 0.000 0.989 157 I CA -0.337 61.065 61.300 0.171 0.000 1.188 157 I CB 1.337 39.449 38.000 0.187 0.000 1.342 157 I HN 0.569 nan 8.210 nan 0.000 0.457 158 A N 6.823 129.782 122.820 0.232 0.000 2.331 158 A HA 0.762 5.081 4.320 -0.002 0.000 0.320 158 A C -1.384 176.310 177.584 0.184 0.000 1.138 158 A CA -0.418 51.720 52.037 0.168 0.000 0.790 158 A CB 1.234 20.285 19.000 0.085 0.000 1.206 158 A HN 0.493 nan 8.150 nan 0.000 0.470 159 F N 2.431 122.311 119.950 -0.117 0.000 2.536 159 F HA 0.447 4.973 4.527 -0.002 0.000 0.322 159 F C -0.916 174.754 175.800 -0.218 0.000 1.144 159 F CA -0.997 56.786 58.000 -0.361 0.000 0.924 159 F CB 1.840 40.573 39.000 -0.445 0.000 1.181 159 F HN 0.537 nan 8.300 nan 0.000 0.438 160 D N 5.552 125.459 120.400 -0.822 0.000 2.396 160 D HA 0.193 4.831 4.640 -0.002 0.000 0.225 160 D C 1.092 176.785 176.300 -1.010 0.000 1.121 160 D CA -0.015 53.607 54.000 -0.630 0.000 0.853 160 D CB 1.699 42.282 40.800 -0.361 0.000 1.043 160 D HN 0.426 nan 8.370 nan 0.000 0.500 161 V N 4.219 123.682 119.914 -0.752 0.000 2.317 161 V HA -0.330 3.788 4.120 -0.002 0.000 0.251 161 V C 1.281 177.178 176.094 -0.327 0.000 1.065 161 V CA 1.639 63.624 62.300 -0.525 0.000 1.049 161 V CB -1.135 30.611 31.823 -0.128 0.000 0.651 161 V HN 0.825 nan 8.190 nan 0.000 0.450 162 N N 0.224 118.777 118.700 -0.245 0.000 2.722 162 N HA -0.231 4.508 4.740 -0.002 0.000 0.274 162 N C -0.661 174.828 175.510 -0.036 0.000 0.987 162 N CA 0.281 53.251 53.050 -0.133 0.000 0.817 162 N CB -1.090 37.302 38.487 -0.159 0.000 0.921 162 N HN 0.401 nan 8.380 nan 0.000 0.565 163 L N 1.826 123.039 121.223 -0.017 0.000 2.462 163 L HA 0.235 4.574 4.340 -0.002 0.000 0.272 163 L C 0.444 177.358 176.870 0.073 0.000 1.166 163 L CA 0.548 55.404 54.840 0.027 0.000 0.880 163 L CB 0.465 42.499 42.059 -0.041 0.000 1.142 163 L HN 0.192 nan 8.230 nan 0.000 0.473 164 R N 6.139 126.751 120.500 0.186 0.000 2.547 164 R HA 0.219 4.558 4.340 -0.002 0.000 0.280 164 R C 0.778 177.279 176.300 0.335 0.000 1.630 164 R CA -0.333 55.917 56.100 0.250 0.000 1.470 164 R CB 0.573 31.030 30.300 0.261 0.000 1.178 164 R HN 0.782 nan 8.270 nan 0.000 0.591 165 L N 0.373 121.713 121.223 0.195 0.000 2.081 165 L HA -0.262 4.077 4.340 -0.002 0.000 0.212 165 L C 1.271 178.286 176.870 0.242 0.000 1.080 165 L CA 1.477 56.429 54.840 0.187 0.000 0.754 165 L CB -0.094 41.971 42.059 0.010 0.000 0.893 165 L HN 0.357 nan 8.230 nan 0.000 0.433 166 D N 0.216 120.731 120.400 0.193 0.000 2.265 166 D HA -0.159 4.479 4.640 -0.002 0.000 0.208 166 D C 2.176 178.569 176.300 0.155 0.000 0.977 166 D CA 1.156 55.238 54.000 0.137 0.000 0.871 166 D CB -0.037 40.805 40.800 0.069 0.000 0.925 166 D HN 0.409 nan 8.370 nan 0.000 0.485 167 L N -1.449 119.899 121.223 0.208 0.000 2.554 167 L HA -0.011 4.328 4.340 -0.002 0.000 0.226 167 L C 0.932 177.667 176.870 -0.225 0.000 1.137 167 L CA 0.281 55.125 54.840 0.006 0.000 0.863 167 L CB -0.114 41.938 42.059 -0.012 0.000 0.985 167 L HN 0.078 nan 8.230 nan 0.000 0.451 168 W N 0.228 121.568 121.300 0.066 0.000 2.653 168 W HA 0.207 4.865 4.660 -0.003 0.000 0.391 168 W C 0.865 177.405 176.519 0.036 0.000 0.962 168 W CA -0.822 56.553 57.345 0.050 0.000 1.900 168 W CB 0.133 29.635 29.460 0.069 0.000 1.176 168 W HN -0.035 nan 8.180 nan 0.000 0.582 169 R N 0.450 121.056 120.500 0.177 0.000 2.538 169 R HA 0.416 4.755 4.340 -0.002 0.000 0.282 169 R C 1.184 177.541 176.300 0.094 0.000 1.009 169 R CA 1.142 57.313 56.100 0.119 0.000 1.063 169 R CB 0.212 30.550 30.300 0.064 0.000 0.945 169 R HN 0.231 nan 8.270 nan 0.000 0.414 170 G N 2.457 111.315 108.800 0.095 0.000 2.199 170 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.254 170 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.254 170 G C 0.289 175.248 174.900 0.098 0.000 0.982 170 G CA 0.516 45.660 45.100 0.074 0.000 0.632 170 G HN 0.815 nan 8.290 nan 0.000 0.529 171 Q N -0.570 119.327 119.800 0.160 0.000 2.141 171 Q HA 0.460 4.799 4.340 -0.002 0.000 0.295 171 Q C 0.885 177.044 176.000 0.266 0.000 0.870 171 Q CA 0.181 56.106 55.803 0.205 0.000 1.096 171 Q CB 0.156 29.032 28.738 0.229 0.000 1.288 171 Q HN 0.424 nan 8.270 nan 0.000 0.418 172 E N 1.589 121.903 120.200 0.190 0.000 2.153 172 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 172 E C 0.999 177.635 176.600 0.059 0.000 0.988 172 E CA 1.413 57.893 56.400 0.134 0.000 0.811 172 E CB 0.187 29.961 29.700 0.123 0.000 0.746 172 E HN 0.559 nan 8.360 nan 0.000 0.466 173 E N 1.138 121.377 120.200 0.065 0.000 2.077 173 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 173 E C 1.230 177.844 176.600 0.024 0.000 0.989 173 E CA 0.573 56.993 56.400 0.033 0.000 0.800 173 E CB 0.007 29.729 29.700 0.038 0.000 0.746 173 E HN 0.105 nan 8.360 nan 0.000 0.452 177 K N 1.710 122.070 120.400 -0.066 0.000 2.025 177 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 177 K C 2.009 178.594 176.600 -0.024 0.000 1.049 177 K CA 2.117 58.386 56.287 -0.029 0.000 0.933 177 K CB 0.062 32.563 32.500 0.002 0.000 0.714 177 K HN 0.372 nan 8.250 nan 0.000 0.438 178 V N -0.246 119.653 119.914 -0.026 0.000 2.343 178 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 178 V C 2.140 178.223 176.094 -0.019 0.000 1.051 178 V CA 1.420 63.732 62.300 0.020 0.000 1.036 178 V CB -0.899 31.003 31.823 0.132 0.000 0.654 178 V HN 0.168 nan 8.190 nan 0.000 0.451 179 L N 0.382 121.566 121.223 -0.066 0.000 2.017 179 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 179 L C 2.910 179.761 176.870 -0.032 0.000 1.073 179 L CA 2.473 57.306 54.840 -0.013 0.000 0.745 179 L CB -0.693 41.364 42.059 -0.003 0.000 0.894 179 L HN 0.495 nan 8.230 nan 0.000 0.432 180 E N 0.417 120.599 120.200 -0.030 0.000 2.077 180 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 180 E C 1.999 178.579 176.600 -0.033 0.000 0.989 180 E CA 1.361 57.748 56.400 -0.021 0.000 0.800 180 E CB 0.061 29.749 29.700 -0.021 0.000 0.746 180 E HN 0.469 nan 8.360 nan 0.000 0.452 181 E N 0.005 120.184 120.200 -0.035 0.000 2.077 181 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 181 E C 2.267 178.832 176.600 -0.060 0.000 0.989 181 E CA 1.320 57.702 56.400 -0.030 0.000 0.800 181 E CB -0.002 29.692 29.700 -0.010 0.000 0.746 181 E HN 0.171 nan 8.360 nan 0.000 0.452 182 S N 0.801 116.419 115.700 -0.137 0.000 2.368 182 S HA -0.123 4.346 4.470 -0.002 0.000 0.225 182 S C 2.040 176.454 174.600 -0.310 0.000 1.030 182 S CA 0.801 58.826 58.200 -0.291 0.000 0.999 182 S CB -0.151 62.528 63.200 -0.869 0.000 0.844 182 S HN 0.205 nan 8.310 nan 0.000 0.459 183 I N 1.335 121.779 120.570 -0.210 0.000 2.252 183 I HA -0.180 3.989 4.170 -0.002 0.000 0.245 183 I C 2.209 178.335 176.117 0.014 0.000 1.102 183 I CA 1.178 62.465 61.300 -0.022 0.000 1.385 183 I CB -0.263 37.770 38.000 0.055 0.000 1.064 183 I HN 0.201 nan 8.210 nan 0.000 0.414 184 K N 0.553 120.952 120.400 -0.001 0.000 2.362 184 K HA -0.047 4.272 4.320 -0.002 0.000 0.200 184 K C 1.899 178.512 176.600 0.022 0.000 1.046 184 K CA 0.919 57.215 56.287 0.014 0.000 0.952 184 K CB 0.033 32.536 32.500 0.005 0.000 0.753 184 K HN 0.358 nan 8.250 nan 0.000 0.466 185 L N 0.414 121.650 121.223 0.022 0.000 2.446 185 L HA 0.088 4.427 4.340 -0.002 0.000 0.219 185 L C 0.763 177.686 176.870 0.088 0.000 1.116 185 L CA -0.366 54.499 54.840 0.040 0.000 0.844 185 L CB 0.125 42.198 42.059 0.024 0.000 0.970 185 L HN 0.025 nan 8.230 nan 0.000 0.457 186 A N -0.514 122.372 122.820 0.110 0.000 2.310 186 A HA 0.192 4.511 4.320 -0.002 0.000 0.299 186 A C 0.393 178.044 177.584 0.112 0.000 1.147 186 A CA -0.524 51.605 52.037 0.154 0.000 0.818 186 A CB 0.481 19.606 19.000 0.208 0.000 1.096 186 A HN 0.114 nan 8.150 nan 0.000 0.495 187 D N 1.073 121.538 120.400 0.108 0.000 2.213 187 D HA 0.066 4.705 4.640 -0.002 0.000 0.205 187 D C 0.009 176.357 176.300 0.080 0.000 0.961 187 D CA 1.444 55.492 54.000 0.079 0.000 0.853 187 D CB 0.271 41.112 40.800 0.068 0.000 0.967 187 D HN 0.543 nan 8.370 nan 0.000 0.496 188 I N 1.482 122.110 120.570 0.096 0.000 2.418 188 I HA 0.185 4.354 4.170 -0.002 0.000 0.287 188 I C -0.712 175.466 176.117 0.101 0.000 1.008 188 I CA -0.602 60.747 61.300 0.082 0.000 1.104 188 I CB 2.577 40.612 38.000 0.058 0.000 1.264 188 I HN -0.378 nan 8.210 nan 0.000 0.438 189 V N 6.228 126.198 119.914 0.093 0.000 2.604 189 V HA 0.474 4.593 4.120 -0.002 0.000 0.305 189 V C -0.252 175.878 176.094 0.060 0.000 1.043 189 V CA -0.784 61.575 62.300 0.099 0.000 0.888 189 V CB 2.103 34.003 31.823 0.129 0.000 0.995 189 V HN 0.644 nan 8.190 nan 0.000 0.429 190 K N 3.031 123.435 120.400 0.007 0.000 2.324 190 K HA 0.897 5.216 4.320 -0.002 0.000 0.253 190 K C -0.946 175.633 176.600 -0.035 0.000 0.932 190 K CA -0.356 55.940 56.287 0.015 0.000 0.799 190 K CB 2.038 34.548 32.500 0.017 0.000 1.154 190 K HN 0.964 nan 8.250 nan 0.000 0.425 191 A N 1.631 124.447 122.820 -0.008 0.000 2.599 191 A HA 0.411 4.730 4.320 -0.002 0.000 0.294 191 A C -1.069 176.502 177.584 -0.022 0.000 1.055 191 A CA -0.772 51.249 52.037 -0.027 0.000 0.683 191 A CB 1.092 20.093 19.000 0.001 0.000 1.278 191 A HN 0.775 nan 8.150 nan 0.000 0.412 192 S N 0.028 115.710 115.700 -0.030 0.000 2.617 192 S HA 0.351 4.820 4.470 -0.002 0.000 0.269 192 S C 0.842 175.442 174.600 -0.001 0.000 1.292 192 S CA 0.486 58.668 58.200 -0.029 0.000 1.010 192 S CB 1.291 64.471 63.200 -0.033 0.000 0.944 192 S HN 0.882 nan 8.310 nan 0.000 0.536 193 E N 0.720 120.920 120.200 0.000 0.000 2.085 193 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 193 E C 1.826 178.442 176.600 0.026 0.000 0.994 193 E CA 1.550 57.959 56.400 0.014 0.000 0.801 193 E CB -0.186 29.519 29.700 0.008 0.000 0.743 193 E HN 0.907 nan 8.360 nan 0.000 0.453 194 E N 0.222 120.436 120.200 0.022 0.000 2.085 194 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 194 E C 1.795 178.436 176.600 0.069 0.000 0.994 194 E CA 1.484 57.906 56.400 0.038 0.000 0.801 194 E CB 0.077 29.788 29.700 0.019 0.000 0.743 194 E HN 0.351 nan 8.360 nan 0.000 0.453 195 E N -0.278 119.954 120.200 0.053 0.000 2.107 195 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 195 E C 2.189 178.857 176.600 0.114 0.000 0.982 195 E CA 1.009 57.460 56.400 0.086 0.000 0.809 195 E CB 0.177 29.899 29.700 0.037 0.000 0.756 195 E HN 0.135 nan 8.360 nan 0.000 0.459 196 V N 1.628 121.584 119.914 0.071 0.000 2.343 196 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 196 V C 2.244 178.371 176.094 0.055 0.000 1.051 196 V CA 1.481 63.816 62.300 0.058 0.000 1.036 196 V CB -0.400 31.448 31.823 0.041 0.000 0.654 196 V HN 0.275 nan 8.190 nan 0.000 0.451 197 L N -1.402 119.859 121.223 0.063 0.000 2.109 197 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 197 L C 2.500 179.405 176.870 0.059 0.000 1.086 197 L CA 1.818 56.688 54.840 0.050 0.000 0.760 197 L CB -0.724 41.366 42.059 0.051 0.000 0.910 197 L HN 0.412 nan 8.230 nan 0.000 0.437 198 Y N 0.961 121.261 120.300 -0.001 0.000 2.181 198 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 198 Y C 2.293 178.188 175.900 -0.008 0.000 1.146 198 Y CA 1.547 59.645 58.100 -0.003 0.000 1.164 198 Y CB -0.156 38.302 38.460 -0.003 0.000 0.982 198 Y HN -0.012 nan 8.280 nan 0.000 0.515 199 L N -0.178 121.013 121.223 -0.053 0.000 2.109 199 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 199 L C 2.339 179.130 176.870 -0.133 0.000 1.086 199 L CA 1.371 56.131 54.840 -0.133 0.000 0.760 199 L CB -0.504 41.572 42.059 0.028 0.000 0.910 199 L HN 0.243 nan 8.230 nan 0.000 0.437 200 E N 0.096 120.254 120.200 -0.071 0.000 2.077 200 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 200 E C 1.824 178.371 176.600 -0.089 0.000 0.989 200 E CA 1.012 57.378 56.400 -0.057 0.000 0.800 200 E CB -0.211 29.474 29.700 -0.025 0.000 0.746 200 E HN 0.412 nan 8.360 nan 0.000 0.452 201 N N 0.594 119.221 118.700 -0.122 0.000 2.443 201 N HA -0.161 4.578 4.740 -0.002 0.000 0.184 201 N C 1.286 176.688 175.510 -0.179 0.000 1.037 201 N CA 0.781 53.751 53.050 -0.133 0.000 0.896 201 N CB 0.222 38.629 38.487 -0.133 0.000 0.959 201 N HN 0.176 nan 8.380 nan 0.000 0.442 202 Q N -0.593 119.059 119.800 -0.246 0.000 2.360 202 Q HA 0.122 4.461 4.340 -0.002 0.000 0.202 202 Q C 0.799 176.718 176.000 -0.134 0.000 0.915 202 Q CA 0.479 56.141 55.803 -0.235 0.000 0.943 202 Q CB 0.486 29.018 28.738 -0.343 0.000 1.064 202 Q HN 0.513 nan 8.270 nan 0.000 0.511 203 G N 0.382 109.120 108.800 -0.103 0.000 2.141 203 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.242 203 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.242 203 G C 0.037 174.907 174.900 -0.051 0.000 0.982 203 G CA 0.223 45.285 45.100 -0.064 0.000 0.662 203 G HN 0.196 nan 8.290 nan 0.000 0.527 204 V N 0.706 120.585 119.914 -0.058 0.000 2.398 204 V HA 0.534 4.653 4.120 -0.002 0.000 0.286 204 V C 0.462 176.547 176.094 -0.014 0.000 1.026 204 V CA -0.689 61.592 62.300 -0.032 0.000 0.868 204 V CB 1.849 33.652 31.823 -0.032 0.000 0.982 204 V HN 0.409 nan 8.190 nan 0.000 0.443 205 E N 3.669 123.869 120.200 -0.000 0.000 2.194 205 E HA 0.359 4.707 4.350 -0.002 0.000 0.284 205 E C -1.078 175.539 176.600 0.029 0.000 1.035 205 E CA -0.495 55.912 56.400 0.012 0.000 0.836 205 E CB 1.461 31.169 29.700 0.012 0.000 1.070 205 E HN 0.518 nan 8.360 nan 0.000 0.401 206 V N 6.386 126.323 119.914 0.038 0.000 2.304 206 V HA 0.302 4.421 4.120 -0.002 0.000 0.262 206 V C -0.194 175.936 176.094 0.059 0.000 1.061 206 V CA -0.094 62.241 62.300 0.058 0.000 0.872 206 V CB -0.024 31.836 31.823 0.061 0.000 1.077 206 V HN 0.640 nan 8.190 nan 0.000 0.480 207 K N 2.709 123.148 120.400 0.064 0.000 2.570 207 K HA 0.521 4.840 4.320 -0.002 0.000 0.256 207 K C 0.027 176.668 176.600 0.068 0.000 0.939 207 K CA -0.579 55.745 56.287 0.062 0.000 0.833 207 K CB 2.349 34.878 32.500 0.047 0.000 1.318 207 K HN 0.698 nan 8.250 nan 0.000 0.433 208 G N 1.033 109.877 108.800 0.073 0.000 2.476 208 G HA2 0.297 4.256 3.960 -0.002 0.000 0.269 208 G HA3 0.297 4.256 3.960 -0.002 0.000 0.269 208 G C 0.243 175.179 174.900 0.059 0.000 1.195 208 G CA -0.386 44.759 45.100 0.075 0.000 0.843 208 G HN 0.576 nan 8.290 nan 0.000 0.545 212 T N 3.081 117.682 114.554 0.079 0.000 2.861 212 T HA 0.900 5.249 4.350 -0.002 0.000 0.287 212 T C -0.870 173.901 174.700 0.119 0.000 1.003 212 T CA -0.041 62.112 62.100 0.088 0.000 0.977 212 T CB 1.721 70.635 68.868 0.078 0.000 0.996 212 T HN 0.856 nan 8.240 nan 0.000 0.448 213 A N 3.753 126.655 122.820 0.137 0.000 2.340 213 A HA 0.712 5.031 4.320 -0.002 0.000 0.297 213 A C -0.709 176.971 177.584 0.160 0.000 1.195 213 A CA -0.676 51.489 52.037 0.213 0.000 0.769 213 A CB 0.361 19.538 19.000 0.295 0.000 1.163 213 A HN 0.672 nan 8.150 nan 0.000 0.472 214 I N 3.329 123.987 120.570 0.148 0.000 2.339 214 I HA 0.317 4.486 4.170 -0.002 0.000 0.290 214 I C 0.851 177.003 176.117 0.058 0.000 0.994 214 I CA -0.066 61.281 61.300 0.078 0.000 1.191 214 I CB 1.051 39.089 38.000 0.063 0.000 1.343 214 I HN 0.717 nan 8.210 nan 0.000 0.458 215 T N 4.535 119.069 114.554 -0.033 0.000 2.882 215 T HA 0.628 4.977 4.350 -0.002 0.000 0.287 215 T C 0.471 175.141 174.700 -0.049 0.000 0.992 215 T CA -0.603 61.437 62.100 -0.100 0.000 1.076 215 T CB 1.506 70.213 68.868 -0.267 0.000 0.961 215 T HN 0.448 nan 8.240 nan 0.000 0.490 216 L N 2.306 123.508 121.223 -0.035 0.000 3.110 216 L HA 0.450 4.789 4.340 -0.002 0.000 0.266 216 L C 1.602 178.452 176.870 -0.034 0.000 1.257 216 L CA -0.378 54.446 54.840 -0.026 0.000 1.038 216 L CB -0.762 41.286 42.059 -0.019 0.000 1.395 216 L HN 1.226 nan 8.230 nan 0.000 0.566 217 G N 1.947 110.714 108.800 -0.055 0.000 2.550 217 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.277 217 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.277 217 G C -1.488 173.392 174.900 -0.034 0.000 1.190 217 G CA 0.148 45.218 45.100 -0.050 0.000 0.971 217 G HN 0.263 nan 8.290 nan 0.000 0.559 218 P HA 0.030 nan 4.420 nan 0.000 0.228 218 P C 1.126 178.424 177.300 -0.005 0.000 1.151 218 P CA 1.466 64.562 63.100 -0.007 0.000 0.770 218 P CB -0.072 31.626 31.700 -0.005 0.000 0.786 219 K N -0.409 119.982 120.400 -0.015 0.000 2.487 219 K HA 0.293 4.611 4.320 -0.002 0.000 0.192 219 K C 1.230 177.807 176.600 -0.038 0.000 1.027 219 K CA 0.512 56.784 56.287 -0.025 0.000 1.054 219 K CB -0.041 32.442 32.500 -0.028 0.000 0.824 219 K HN 0.224 nan 8.250 nan 0.000 0.510 220 G N 0.239 109.032 108.800 -0.011 0.000 2.428 220 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.202 220 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.202 220 G C -0.766 174.170 174.900 0.060 0.000 1.247 220 G CA -0.440 44.660 45.100 0.001 0.000 1.020 220 G HN 0.210 nan 8.290 nan 0.000 0.529 221 F N -1.833 118.062 119.950 -0.092 0.000 2.754 221 F HA 0.942 5.468 4.527 -0.002 0.000 0.320 221 F C -0.369 175.423 175.800 -0.015 0.000 1.156 221 F CA -1.094 56.849 58.000 -0.095 0.000 0.950 221 F CB 1.822 40.712 39.000 -0.182 0.000 1.388 221 F HN 0.727 nan 8.300 nan 0.000 0.485 222 R N 1.692 122.318 120.500 0.210 0.000 2.575 222 R HA 0.674 5.013 4.340 -0.002 0.000 0.293 222 R C -2.194 174.255 176.300 0.249 0.000 0.983 222 R CA -0.636 55.531 56.100 0.112 0.000 0.887 222 R CB 1.801 32.135 30.300 0.056 0.000 1.184 222 R HN 0.891 nan 8.270 nan 0.000 0.445 223 L N 5.880 127.225 121.223 0.202 0.000 2.325 223 L HA 0.604 4.942 4.340 -0.002 0.000 0.278 223 L C -0.396 176.544 176.870 0.117 0.000 1.023 223 L CA -0.965 54.000 54.840 0.209 0.000 0.811 223 L CB 1.853 44.052 42.059 0.232 0.000 1.249 223 L HN 0.571 nan 8.230 nan 0.000 0.431 224 I N 3.128 123.760 120.570 0.103 0.000 2.548 224 I HA 0.342 4.511 4.170 -0.002 0.000 0.287 224 I C -0.687 175.467 176.117 0.061 0.000 1.103 224 I CA -0.547 60.795 61.300 0.070 0.000 1.049 224 I CB 2.299 40.336 38.000 0.063 0.000 1.232 224 I HN 0.510 nan 8.210 nan 0.000 0.429 225 K N 5.815 126.244 120.400 0.049 0.000 2.463 225 K HA 0.513 4.832 4.320 -0.002 0.000 0.255 225 K C -0.057 176.563 176.600 0.033 0.000 0.942 225 K CA -0.173 56.139 56.287 0.042 0.000 0.814 225 K CB 1.053 33.577 32.500 0.039 0.000 1.122 225 K HN 0.717 nan 8.250 nan 0.000 0.425 226 N N 2.372 121.091 118.700 0.031 0.000 1.742 226 N HA -0.293 4.446 4.740 -0.002 0.000 0.162 226 N C -0.300 175.224 175.510 0.024 0.000 0.678 226 N CA 2.209 55.274 53.050 0.026 0.000 1.210 226 N CB -0.642 37.858 38.487 0.022 0.000 1.358 226 N HN 0.810 nan 8.380 nan 0.000 0.440 227 E N -0.681 119.532 120.200 0.021 0.000 2.630 227 E HA 0.216 4.565 4.350 -0.002 0.000 0.218 227 E C -0.789 175.822 176.600 0.018 0.000 0.977 227 E CA 0.077 56.488 56.400 0.018 0.000 1.038 227 E CB 0.748 30.456 29.700 0.014 0.000 1.051 227 E HN 0.280 nan 8.360 nan 0.000 0.487 228 T N 1.751 116.318 114.554 0.021 0.000 2.727 228 T HA 0.256 4.605 4.350 -0.002 0.000 0.298 228 T C -0.050 174.665 174.700 0.025 0.000 0.942 228 T CA -0.122 61.990 62.100 0.020 0.000 0.997 228 T CB 1.246 70.126 68.868 0.020 0.000 0.917 228 T HN -0.177 nan 8.240 nan 0.000 0.487 229 V N 4.279 124.205 119.914 0.019 0.000 2.612 229 V HA 0.597 4.716 4.120 -0.002 0.000 0.301 229 V C -0.147 175.954 176.094 0.012 0.000 1.046 229 V CA -0.669 61.643 62.300 0.020 0.000 0.946 229 V CB 2.067 33.898 31.823 0.014 0.000 1.003 229 V HN 0.606 nan 8.190 nan 0.000 0.459 230 V N 2.929 122.851 119.914 0.012 0.000 2.532 230 V HA 0.367 4.486 4.120 -0.002 0.000 0.294 230 V C -1.065 175.000 176.094 -0.049 0.000 1.036 230 V CA -0.781 61.513 62.300 -0.010 0.000 0.876 230 V CB 1.839 33.669 31.823 0.011 0.000 1.012 230 V HN 0.850 nan 8.190 nan 0.000 0.432 231 D N 3.677 124.027 120.400 -0.084 0.000 2.249 231 D HA 0.410 5.049 4.640 -0.002 0.000 0.246 231 D C -0.376 175.781 176.300 -0.238 0.000 1.114 231 D CA -0.015 53.898 54.000 -0.144 0.000 0.854 231 D CB 2.503 43.240 40.800 -0.105 0.000 1.132 231 D HN 0.264 nan 8.370 nan 0.000 0.461 232 V N 5.364 125.014 119.914 -0.440 0.000 2.304 232 V HA 0.236 4.355 4.120 -0.002 0.000 0.278 232 V C -2.044 173.732 176.094 -0.531 0.000 1.018 232 V CA -1.518 60.428 62.300 -0.591 0.000 0.814 232 V CB 1.446 32.603 31.823 -1.110 0.000 1.021 232 V HN 0.381 nan 8.190 nan 0.000 0.440 233 P HA 0.145 nan 4.420 nan 0.000 0.271 233 P C 0.165 177.346 177.300 -0.199 0.000 1.218 233 P CA 0.061 63.032 63.100 -0.215 0.000 0.780 233 P CB 0.985 32.590 31.700 -0.159 0.000 0.901 234 S N 2.413 118.053 115.700 -0.100 0.000 2.568 234 S HA 0.063 4.532 4.470 -0.002 0.000 0.282 234 S C 0.061 174.649 174.600 -0.020 0.000 1.338 234 S CA -0.246 57.948 58.200 -0.010 0.000 1.045 234 S CB -0.323 62.898 63.200 0.035 0.000 0.873 234 S HN 0.300 nan 8.310 nan 0.000 0.516 235 Y N 1.621 121.933 120.300 0.019 0.000 2.550 235 Y HA 0.143 4.691 4.550 -0.002 0.000 0.343 235 Y C 1.184 177.088 175.900 0.008 0.000 1.245 235 Y CA 0.470 58.578 58.100 0.013 0.000 1.462 235 Y CB 0.407 38.872 38.460 0.009 0.000 1.340 235 Y HN 0.815 nan 8.280 nan 0.000 0.604 236 N N 2.472 121.293 118.700 0.202 0.000 2.482 236 N HA 0.346 5.085 4.740 -0.002 0.000 0.242 236 N C -1.481 174.094 175.510 0.109 0.000 1.100 236 N CA -0.193 52.925 53.050 0.114 0.000 0.946 236 N CB -0.045 38.492 38.487 0.082 0.000 1.227 236 N HN 0.453 nan 8.380 nan 0.000 0.508 237 V N 0.998 120.961 119.914 0.081 0.000 3.130 237 V HA 0.583 4.702 4.120 -0.002 0.000 0.310 237 V C -0.606 175.508 176.094 0.033 0.000 1.158 237 V CA -1.266 61.065 62.300 0.052 0.000 1.029 237 V CB 1.897 33.742 31.823 0.037 0.000 1.057 237 V HN 0.626 nan 8.190 nan 0.000 0.436 238 N N 3.247 121.960 118.700 0.022 0.000 2.589 238 N HA 0.437 5.175 4.740 -0.002 0.000 0.232 238 N C -2.510 173.005 175.510 0.009 0.000 1.015 238 N CA -1.668 51.391 53.050 0.015 0.000 0.931 238 N CB 1.410 39.904 38.487 0.013 0.000 1.150 238 N HN 0.725 nan 8.380 nan 0.000 0.512 239 P HA -0.055 nan 4.420 nan 0.000 0.264 239 P C 0.324 177.623 177.300 -0.002 0.000 1.193 239 P CA -0.208 62.892 63.100 0.002 0.000 0.763 239 P CB 1.528 33.229 31.700 0.002 0.000 0.810 240 L N 2.446 123.665 121.223 -0.006 0.000 2.286 240 L HA 0.387 4.726 4.340 -0.002 0.000 0.203 240 L C 0.146 177.009 176.870 -0.011 0.000 1.068 240 L CA 1.590 56.425 54.840 -0.008 0.000 0.811 240 L CB 0.011 42.064 42.059 -0.009 0.000 0.989 240 L HN 0.316 nan 8.230 nan 0.000 0.467 241 D N -1.692 118.700 120.400 -0.014 0.000 2.738 241 D HA 0.173 4.812 4.640 -0.002 0.000 0.218 241 D C 0.116 176.406 176.300 -0.017 0.000 1.345 241 D CA 0.504 54.494 54.000 -0.017 0.000 0.943 241 D CB 1.433 42.217 40.800 -0.025 0.000 1.514 241 D HN 0.150 nan 8.370 nan 0.000 0.585 242 T N -0.332 114.213 114.554 -0.015 0.000 3.086 242 T HA 0.061 4.410 4.350 -0.002 0.000 0.250 242 T C 1.505 176.195 174.700 -0.017 0.000 1.074 242 T CA 0.412 62.502 62.100 -0.015 0.000 0.988 242 T CB -0.009 68.850 68.868 -0.014 0.000 0.988 242 T HN 0.245 nan 8.240 nan 0.000 0.530 243 T N 1.924 116.467 114.554 -0.018 0.000 2.685 243 T HA -0.053 4.295 4.350 -0.002 0.000 0.268 243 T C 1.933 176.624 174.700 -0.014 0.000 1.034 243 T CA 1.827 63.916 62.100 -0.019 0.000 1.149 243 T CB -0.705 68.145 68.868 -0.030 0.000 0.860 243 T HN 0.650 nan 8.240 nan 0.000 0.449 244 G N -0.330 108.466 108.800 -0.007 0.000 3.126 244 G HA2 0.419 4.378 3.960 -0.002 0.000 0.224 244 G HA3 0.419 4.378 3.960 -0.002 0.000 0.224 244 G C 1.524 176.426 174.900 0.002 0.000 1.142 244 G CA 0.602 45.708 45.100 0.011 0.000 0.759 244 G HN 0.512 nan 8.290 nan 0.000 0.550 245 A N 1.099 123.914 122.820 -0.009 0.000 1.908 245 A HA 0.077 4.396 4.320 -0.002 0.000 0.218 245 A C 2.618 180.204 177.584 0.003 0.000 1.181 245 A CA 2.171 54.203 52.037 -0.010 0.000 0.627 245 A CB -0.894 18.093 19.000 -0.023 0.000 0.818 245 A HN 0.464 nan 8.150 nan 0.000 0.445 246 G N -0.302 108.489 108.800 -0.016 0.000 2.446 246 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 246 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 246 G C 1.135 176.060 174.900 0.041 0.000 1.168 246 G CA 1.213 46.307 45.100 -0.009 0.000 0.771 246 G HN 0.494 nan 8.290 nan 0.000 0.551 247 D N 0.818 121.223 120.400 0.008 0.000 2.224 247 D HA 0.068 4.706 4.640 -0.002 0.000 0.205 247 D C 2.722 179.007 176.300 -0.024 0.000 0.965 247 D CA 0.921 54.916 54.000 -0.010 0.000 0.852 247 D CB -0.175 40.618 40.800 -0.012 0.000 0.947 247 D HN 0.328 nan 8.370 nan 0.000 0.494 248 A N 0.806 123.618 122.820 -0.012 0.000 1.897 248 A HA -0.051 4.268 4.320 -0.002 0.000 0.215 248 A C 1.163 178.712 177.584 -0.058 0.000 1.181 248 A CA 0.211 52.219 52.037 -0.049 0.000 0.620 248 A CB -0.611 18.363 19.000 -0.043 0.000 0.821 248 A HN 0.191 nan 8.150 nan 0.000 0.443 252 A N 0.072 122.775 122.820 -0.196 0.000 1.898 252 A HA 0.150 4.469 4.320 -0.002 0.000 0.216 252 A C 2.005 179.540 177.584 -0.080 0.000 1.181 252 A CA 1.886 53.834 52.037 -0.149 0.000 0.620 252 A CB -0.605 18.110 19.000 -0.475 0.000 0.819 252 A HN 1.128 nan 8.150 nan 0.000 0.442 253 L N -0.001 121.011 121.223 -0.350 0.000 2.012 253 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 253 L C 2.339 179.131 176.870 -0.131 0.000 1.073 253 L CA 1.781 56.428 54.840 -0.322 0.000 0.748 253 L CB -0.455 41.280 42.059 -0.540 0.000 0.891 253 L HN 0.425 nan 8.230 nan 0.000 0.431 254 L N -2.075 119.080 121.223 -0.113 0.000 2.056 254 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 254 L C 2.444 179.296 176.870 -0.030 0.000 1.078 254 L CA 0.930 55.736 54.840 -0.057 0.000 0.749 254 L CB -0.776 41.253 42.059 -0.050 0.000 0.901 254 L HN 0.096 nan 8.230 nan 0.000 0.433 255 V N 0.521 120.432 119.914 -0.004 0.000 2.343 255 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 255 V C 2.653 178.720 176.094 -0.045 0.000 1.051 255 V CA 2.029 64.330 62.300 0.001 0.000 1.036 255 V CB -1.177 30.690 31.823 0.072 0.000 0.654 255 V HN 0.572 nan 8.190 nan 0.000 0.451 256 G N -0.132 108.667 108.800 -0.002 0.000 2.421 256 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 256 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 256 G C 1.569 176.430 174.900 -0.066 0.000 1.171 256 G CA 1.083 46.135 45.100 -0.079 0.000 0.775 256 G HN 0.494 nan 8.290 nan 0.000 0.543 257 I N 0.055 120.604 120.570 -0.035 0.000 2.286 257 I HA -0.125 4.043 4.170 -0.002 0.000 0.248 257 I C 2.555 178.654 176.117 -0.031 0.000 1.115 257 I CA 0.551 61.836 61.300 -0.026 0.000 1.392 257 I CB -0.159 37.831 38.000 -0.016 0.000 1.065 257 I HN 0.170 nan 8.210 nan 0.000 0.418 258 L N 0.628 121.829 121.223 -0.037 0.000 2.093 258 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 258 L C 2.324 179.164 176.870 -0.050 0.000 1.085 258 L CA 1.893 56.711 54.840 -0.036 0.000 0.755 258 L CB -0.515 41.523 42.059 -0.034 0.000 0.904 258 L HN 0.011 nan 8.230 nan 0.000 0.435 259 K N -0.134 120.218 120.400 -0.079 0.000 2.044 259 K HA 0.158 4.477 4.320 -0.002 0.000 0.204 259 K C 0.780 177.329 176.600 -0.085 0.000 1.045 259 K CA 0.394 56.623 56.287 -0.096 0.000 0.951 259 K CB -0.624 31.782 32.500 -0.156 0.000 0.738 259 K HN 0.249 nan 8.250 nan 0.000 0.443 260 L N 3.045 124.214 121.223 -0.090 0.000 2.500 260 L HA 0.014 4.353 4.340 -0.002 0.000 0.272 260 L C 1.482 178.329 176.870 -0.038 0.000 1.149 260 L CA -0.102 54.699 54.840 -0.065 0.000 0.897 260 L CB 0.270 42.294 42.059 -0.058 0.000 1.178 260 L HN 0.150 nan 8.230 nan 0.000 0.473 261 K N 2.862 123.244 120.400 -0.031 0.000 2.005 261 K HA -0.202 4.117 4.320 -0.002 0.000 0.229 261 K C 1.091 177.684 176.600 -0.012 0.000 1.050 261 K CA 1.735 58.010 56.287 -0.019 0.000 0.994 261 K CB -0.333 32.157 32.500 -0.015 0.000 0.736 261 K HN 0.834 nan 8.250 nan 0.000 0.448 262 G N -0.236 108.560 108.800 -0.007 0.000 2.568 262 G HA2 0.411 4.370 3.960 -0.002 0.000 0.293 262 G HA3 0.411 4.370 3.960 -0.002 0.000 0.293 262 G C -0.531 174.370 174.900 0.003 0.000 1.347 262 G CA -0.751 44.349 45.100 -0.000 0.000 1.039 262 G HN 0.166 nan 8.290 nan 0.000 0.523 263 L N 1.444 122.673 121.223 0.010 0.000 2.796 263 L HA 0.141 4.480 4.340 -0.002 0.000 0.235 263 L C 0.132 177.016 176.870 0.024 0.000 1.344 263 L CA -0.322 54.529 54.840 0.018 0.000 1.245 263 L CB -0.016 42.057 42.059 0.023 0.000 1.556 263 L HN 0.423 nan 8.230 nan 0.000 0.423 264 D N 1.482 121.895 120.400 0.021 0.000 2.357 264 D HA -0.022 4.617 4.640 -0.002 0.000 0.265 264 D C 1.292 177.619 176.300 0.044 0.000 1.334 264 D CA 0.084 54.100 54.000 0.027 0.000 0.984 264 D CB 0.831 41.643 40.800 0.020 0.000 1.077 264 D HN 0.370 nan 8.370 nan 0.000 0.514 265 L N 3.490 124.743 121.223 0.050 0.000 2.127 265 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 265 L C 2.466 179.385 176.870 0.082 0.000 1.089 265 L CA 0.644 55.528 54.840 0.073 0.000 0.757 265 L CB -0.234 41.864 42.059 0.066 0.000 0.899 265 L HN 0.476 nan 8.230 nan 0.000 0.434 266 L N -0.189 121.068 121.223 0.057 0.000 1.994 266 L HA -0.234 4.104 4.340 -0.002 0.000 0.208 266 L C 2.773 179.692 176.870 0.082 0.000 1.071 266 L CA 1.561 56.433 54.840 0.053 0.000 0.745 266 L CB -0.320 41.759 42.059 0.033 0.000 0.892 266 L HN 0.233 nan 8.230 nan 0.000 0.431 267 K N -0.468 119.977 120.400 0.075 0.000 2.002 267 K HA -0.238 4.080 4.320 -0.002 0.000 0.209 267 K C 1.988 178.674 176.600 0.143 0.000 1.048 267 K CA 1.278 57.619 56.287 0.091 0.000 0.930 267 K CB -0.384 32.145 32.500 0.048 0.000 0.714 267 K HN 0.065 nan 8.250 nan 0.000 0.438 268 L N 1.034 122.332 121.223 0.126 0.000 2.012 268 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 268 L C 2.201 179.215 176.870 0.240 0.000 1.073 268 L CA 2.073 57.008 54.840 0.159 0.000 0.748 268 L CB -1.064 41.058 42.059 0.105 0.000 0.891 268 L HN 0.256 nan 8.230 nan 0.000 0.431 269 G N -1.132 107.824 108.800 0.261 0.000 2.418 269 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 269 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 269 G C 1.702 176.836 174.900 0.391 0.000 1.158 269 G CA 0.827 46.174 45.100 0.411 0.000 0.771 269 G HN 0.404 nan 8.290 nan 0.000 0.545 270 K N -0.666 119.884 120.400 0.250 0.000 2.057 270 K HA 0.011 4.329 4.320 -0.002 0.000 0.206 270 K C 2.166 178.956 176.600 0.316 0.000 1.050 270 K CA 0.981 57.414 56.287 0.244 0.000 0.935 270 K CB -0.306 32.309 32.500 0.191 0.000 0.715 270 K HN 0.295 nan 8.250 nan 0.000 0.439 271 F N 1.933 121.964 119.950 0.135 0.000 2.102 271 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 271 F C 2.199 178.032 175.800 0.055 0.000 1.105 271 F CA 1.405 59.448 58.000 0.071 0.000 1.239 271 F CB -0.527 38.483 39.000 0.017 0.000 0.991 271 F HN -0.025 nan 8.300 nan 0.000 0.474 272 A N 0.132 122.929 122.820 -0.038 0.000 1.902 272 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 272 A C 2.102 179.688 177.584 0.003 0.000 1.181 272 A CA 1.910 53.800 52.037 -0.245 0.000 0.623 272 A CB -1.208 17.532 19.000 -0.433 0.000 0.818 272 A HN 0.521 nan 8.150 nan 0.000 0.443 273 N N -0.177 118.737 118.700 0.357 0.000 2.069 273 N HA -0.155 4.584 4.740 -0.002 0.000 0.191 273 N C 1.582 177.333 175.510 0.401 0.000 1.031 273 N CA 1.669 55.047 53.050 0.547 0.000 0.852 273 N CB -0.456 38.343 38.487 0.519 0.000 1.018 273 N HN 0.344 nan 8.380 nan 0.000 0.423 274 L N 0.199 121.576 121.223 0.258 0.000 2.012 274 L HA -0.091 4.247 4.340 -0.002 0.000 0.210 274 L C 2.096 178.740 176.870 -0.376 0.000 1.073 274 L CA 1.453 56.108 54.840 -0.308 0.000 0.748 274 L CB -0.768 41.082 42.059 -0.347 0.000 0.891 274 L HN 0.032 nan 8.230 nan 0.000 0.431 275 V N 0.079 119.758 119.914 -0.392 0.000 2.343 275 V HA -0.287 3.831 4.120 -0.002 0.000 0.247 275 V C 2.787 178.760 176.094 -0.201 0.000 1.051 275 V CA 1.641 63.716 62.300 -0.375 0.000 1.036 275 V CB -1.420 30.083 31.823 -0.534 0.000 0.654 275 V HN 0.628 nan 8.190 nan 0.000 0.451 276 A N 0.058 122.822 122.820 -0.092 0.000 1.877 276 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 276 A C 2.458 180.032 177.584 -0.017 0.000 1.186 276 A CA 2.141 54.178 52.037 0.002 0.000 0.620 276 A CB -0.917 18.154 19.000 0.118 0.000 0.822 276 A HN 0.560 nan 8.150 nan 0.000 0.443 277 A N -0.205 122.611 122.820 -0.007 0.000 1.865 277 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 277 A C 2.181 179.708 177.584 -0.096 0.000 1.191 277 A CA 1.661 53.682 52.037 -0.027 0.000 0.623 277 A CB -0.742 18.236 19.000 -0.036 0.000 0.826 277 A HN 0.480 nan 8.150 nan 0.000 0.444 278 L N 0.527 121.643 121.223 -0.178 0.000 2.131 278 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 278 L C 2.956 179.771 176.870 -0.092 0.000 1.092 278 L CA 1.445 56.193 54.840 -0.154 0.000 0.759 278 L CB -0.457 41.470 42.059 -0.220 0.000 0.903 278 L HN 0.653 nan 8.230 nan 0.000 0.435 279 S N -1.014 114.635 115.700 -0.085 0.000 2.419 279 S HA -0.179 4.290 4.470 -0.002 0.000 0.233 279 S C 1.994 176.573 174.600 -0.034 0.000 1.016 279 S CA 1.351 59.519 58.200 -0.053 0.000 0.974 279 S CB -0.868 62.303 63.200 -0.048 0.000 0.786 279 S HN 0.580 nan 8.310 nan 0.000 0.492 280 T N -1.094 113.441 114.554 -0.032 0.000 3.098 280 T HA 0.027 4.376 4.350 -0.002 0.000 0.266 280 T C 1.523 176.212 174.700 -0.019 0.000 1.145 280 T CA 0.628 62.715 62.100 -0.021 0.000 1.092 280 T CB -0.362 68.498 68.868 -0.012 0.000 0.908 280 T HN 0.338 nan 8.240 nan 0.000 0.526 281 Q N 0.599 120.385 119.800 -0.024 0.000 2.360 281 Q HA 0.295 4.634 4.340 -0.002 0.000 0.202 281 Q C 0.183 176.174 176.000 -0.015 0.000 0.915 281 Q CA 0.490 56.283 55.803 -0.017 0.000 0.943 281 Q CB 0.366 29.093 28.738 -0.018 0.000 1.064 281 Q HN 0.640 nan 8.270 nan 0.000 0.511 282 K N 0.353 120.743 120.400 -0.017 0.000 2.267 282 K HA 0.465 4.784 4.320 -0.002 0.000 0.246 282 K C -0.159 176.428 176.600 -0.022 0.000 0.954 282 K CA -0.662 55.617 56.287 -0.013 0.000 0.824 282 K CB 2.249 34.745 32.500 -0.005 0.000 1.167 282 K HN -0.159 nan 8.250 nan 0.000 0.431 283 R N 0.434 120.915 120.500 -0.032 0.000 2.500 283 R HA 0.504 4.843 4.340 -0.002 0.000 0.277 283 R C 0.001 176.247 176.300 -0.091 0.000 1.026 283 R CA 0.384 56.450 56.100 -0.058 0.000 1.058 283 R CB 1.383 31.644 30.300 -0.066 0.000 1.078 283 R HN 0.905 nan 8.270 nan 0.000 0.509 284 G N 0.105 108.831 108.800 -0.122 0.000 2.710 284 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.668 284 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.668 284 G C 0.296 175.141 174.900 -0.092 0.000 1.320 284 G CA -0.259 44.732 45.100 -0.182 0.000 0.860 284 G HN 0.672 nan 8.290 nan 0.000 0.538 285 A N -1.135 121.614 122.820 -0.117 0.000 2.066 285 A HA 0.239 4.558 4.320 -0.002 0.000 0.218 285 A C 0.823 178.558 177.584 0.252 0.000 1.157 285 A CA 1.777 53.820 52.037 0.010 0.000 0.670 285 A CB -0.171 18.799 19.000 -0.049 0.000 0.804 285 A HN 0.962 nan 8.150 nan 0.000 0.453 286 W N 0.786 122.035 121.300 -0.085 0.000 2.024 286 W HA 0.449 5.108 4.660 -0.001 0.000 0.318 286 W C 0.699 177.177 176.519 -0.069 0.000 0.817 286 W CA -0.642 56.660 57.345 -0.072 0.000 1.745 286 W CB -0.372 29.049 29.460 -0.065 0.000 1.940 286 W HN 0.347 nan 8.180 nan 0.000 0.346 287 S N -1.449 114.323 115.700 0.120 0.000 2.568 287 S HA 0.101 4.570 4.470 -0.002 0.000 0.232 287 S C 0.579 175.181 174.600 0.002 0.000 0.975 287 S CA -0.237 57.989 58.200 0.044 0.000 0.949 287 S CB -0.117 63.092 63.200 0.013 0.000 0.829 287 S HN 0.020 nan 8.310 nan 0.000 0.479 288 T N 6.246 120.792 114.554 -0.014 0.000 2.888 288 T HA 0.257 4.606 4.350 -0.002 0.000 0.301 288 T C -2.386 172.283 174.700 -0.052 0.000 1.001 288 T CA -0.687 61.378 62.100 -0.058 0.000 1.147 288 T CB 0.602 69.416 68.868 -0.089 0.000 0.931 288 T HN 0.318 nan 8.240 nan 0.000 0.541 289 P HA 0.202 nan 4.420 nan 0.000 0.274 289 P C -0.081 177.198 177.300 -0.034 0.000 1.231 289 P CA -0.512 62.559 63.100 -0.048 0.000 0.790 289 P CB 0.902 32.560 31.700 -0.071 0.000 0.951 290 R N 1.168 121.661 120.500 -0.012 0.000 2.615 290 R HA 0.128 4.466 4.340 -0.002 0.000 0.270 290 R C 1.793 178.105 176.300 0.019 0.000 1.081 290 R CA -0.517 55.581 56.100 -0.003 0.000 1.154 290 R CB 0.460 30.761 30.300 0.002 0.000 1.063 290 R HN 0.516 nan 8.270 nan 0.000 0.519 291 K N 1.654 122.069 120.400 0.026 0.000 2.032 291 K HA -0.238 4.081 4.320 -0.002 0.000 0.209 291 K C 1.123 177.755 176.600 0.053 0.000 1.048 291 K CA 2.537 58.853 56.287 0.049 0.000 0.927 291 K CB -0.208 32.312 32.500 0.034 0.000 0.712 291 K HN 0.721 nan 8.250 nan 0.000 0.441 292 D N 0.022 120.443 120.400 0.035 0.000 2.182 292 D HA -0.199 4.440 4.640 -0.002 0.000 0.201 292 D C 0.982 177.311 176.300 0.048 0.000 0.986 292 D CA 1.509 55.530 54.000 0.034 0.000 0.847 292 D CB -0.187 40.626 40.800 0.021 0.000 0.942 292 D HN 0.477 nan 8.370 nan 0.000 0.467 293 E N -0.488 119.747 120.200 0.057 0.000 2.502 293 E HA 0.126 4.475 4.350 -0.002 0.000 0.194 293 E C 1.596 178.294 176.600 0.162 0.000 1.062 293 E CA 0.100 56.549 56.400 0.083 0.000 0.867 293 E CB 0.168 29.905 29.700 0.062 0.000 0.888 293 E HN 0.431 nan 8.360 nan 0.000 0.510 294 L N -0.074 121.245 121.223 0.160 0.000 2.575 294 L HA 0.092 4.431 4.340 -0.002 0.000 0.228 294 L C 1.940 178.978 176.870 0.280 0.000 1.075 294 L CA 0.045 55.042 54.840 0.262 0.000 0.867 294 L CB 0.053 42.211 42.059 0.165 0.000 1.097 294 L HN 0.112 nan 8.230 nan 0.000 0.485 295 L N 1.093 122.407 121.223 0.150 0.000 2.189 295 L HA -0.237 4.102 4.340 -0.002 0.000 0.214 295 L C 2.227 179.135 176.870 0.063 0.000 1.097 295 L CA 1.534 56.433 54.840 0.097 0.000 0.764 295 L CB -0.655 41.435 42.059 0.051 0.000 0.900 295 L HN 0.409 nan 8.230 nan 0.000 0.436 296 K N -1.002 119.403 120.400 0.008 0.000 2.569 296 K HA -0.057 4.262 4.320 -0.002 0.000 0.193 296 K C -0.563 175.868 176.600 -0.283 0.000 1.026 296 K CA 0.301 56.498 56.287 -0.151 0.000 1.093 296 K CB -0.114 32.237 32.500 -0.248 0.000 0.849 296 K HN 0.130 nan 8.250 nan 0.000 0.509 297 Y N 1.772 122.090 120.300 0.029 0.000 2.364 297 Y HA 0.164 4.713 4.550 -0.002 0.000 0.340 297 Y C 1.038 176.974 175.900 0.061 0.000 0.975 297 Y CA -1.263 56.862 58.100 0.041 0.000 1.089 297 Y CB 2.081 40.564 38.460 0.038 0.000 1.192 297 Y HN -0.065 nan 8.280 nan 0.000 0.454 298 K N 0.363 120.883 120.400 0.200 0.000 2.026 298 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 298 K C 0.655 177.354 176.600 0.165 0.000 1.048 298 K CA 2.114 58.486 56.287 0.142 0.000 0.929 298 K CB -0.035 32.530 32.500 0.109 0.000 0.713 298 K HN 0.574 nan 8.250 nan 0.000 0.439 299 E N 1.132 121.462 120.200 0.217 0.000 2.267 299 E HA -0.137 4.212 4.350 -0.002 0.000 0.197 299 E C 1.852 178.616 176.600 0.274 0.000 0.998 299 E CA 1.431 57.967 56.400 0.227 0.000 0.830 299 E CB -0.170 29.690 29.700 0.267 0.000 0.751 299 E HN 0.552 nan 8.360 nan 0.000 0.491 300 A N 0.335 123.330 122.820 0.291 0.000 2.014 300 A HA 0.085 4.404 4.320 -0.002 0.000 0.210 300 A C 1.925 179.589 177.584 0.133 0.000 1.188 300 A CA 0.199 52.437 52.037 0.335 0.000 0.731 300 A CB 0.076 19.292 19.000 0.359 0.000 0.858 300 A HN -0.006 nan 8.150 nan 0.000 0.464 301 R N 0.396 120.965 120.500 0.115 0.000 2.105 301 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 301 R C 1.920 178.217 176.300 -0.005 0.000 1.135 301 R CA 1.694 57.824 56.100 0.051 0.000 0.967 301 R CB -0.292 30.040 30.300 0.053 0.000 0.861 301 R HN 0.699 nan 8.270 nan 0.000 0.442 302 E N 0.072 120.267 120.200 -0.008 0.000 2.012 302 E HA -0.178 4.171 4.350 -0.002 0.000 0.197 302 E C 2.094 178.620 176.600 -0.124 0.000 1.007 302 E CA 1.627 58.000 56.400 -0.045 0.000 0.816 302 E CB -0.212 29.475 29.700 -0.022 0.000 0.762 302 E HN 0.079 nan 8.360 nan 0.000 0.451 303 V N 1.828 121.598 119.914 -0.241 0.000 2.343 303 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 303 V C 1.682 177.559 176.094 -0.361 0.000 1.051 303 V CA 1.178 63.212 62.300 -0.444 0.000 1.036 303 V CB -0.500 30.668 31.823 -1.092 0.000 0.654 303 V HN 0.123 nan 8.190 nan 0.000 0.451 304 L N 0.000 121.061 121.223 -0.270 0.000 2.949 304 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 304 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 304 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502