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 1hbo_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.524 177.584 -0.100 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 K N -0.588 119.682 120.400 -0.217 0.000 2.098 3 K HA 0.234 4.553 4.320 -0.001 0.000 0.203 3 K C -0.315 175.972 176.600 -0.522 0.000 1.051 3 K CA 0.806 56.815 56.287 -0.463 0.000 0.957 3 K CB 0.024 32.101 32.500 -0.705 0.000 0.738 3 K HN 0.385 nan 8.250 nan 0.000 0.447 4 F N 0.608 120.594 119.950 0.060 0.000 2.522 4 F HA 0.268 4.795 4.527 -0.001 0.000 0.324 4 F C 0.735 176.571 175.800 0.060 0.000 1.077 4 F CA -1.038 57.001 58.000 0.066 0.000 0.944 4 F CB 1.959 41.010 39.000 0.085 0.000 1.175 4 F HN -0.078 nan 8.300 nan 0.000 0.468 5 E N -0.192 120.156 120.200 0.246 0.000 2.474 5 E HA 0.016 4.366 4.350 -0.001 0.000 0.194 5 E C -0.729 175.961 176.600 0.150 0.000 1.041 5 E CA -0.002 56.491 56.400 0.155 0.000 0.874 5 E CB -0.033 29.737 29.700 0.117 0.000 0.914 5 E HN 0.622 nan 8.360 nan 0.000 0.498 6 D N 1.925 122.432 120.400 0.179 0.000 2.472 6 D HA 0.040 4.679 4.640 -0.001 0.000 0.237 6 D C -0.099 176.283 176.300 0.138 0.000 1.141 6 D CA 0.734 54.827 54.000 0.155 0.000 0.875 6 D CB 0.641 41.538 40.800 0.162 0.000 1.192 6 D HN -0.129 nan 8.370 nan 0.000 0.450 7 K N 0.635 121.109 120.400 0.124 0.000 2.385 7 K HA 0.678 4.998 4.320 -0.001 0.000 0.248 7 K C -1.085 175.575 176.600 0.100 0.000 0.955 7 K CA -1.119 55.226 56.287 0.097 0.000 0.816 7 K CB 2.341 34.886 32.500 0.077 0.000 1.250 7 K HN 0.313 nan 8.250 nan 0.000 0.434 8 V N -1.867 118.081 119.914 0.056 0.000 2.962 8 V HA 0.488 4.608 4.120 -0.001 0.000 0.313 8 V C -1.086 175.017 176.094 0.014 0.000 1.099 8 V CA -1.091 61.221 62.300 0.021 0.000 0.971 8 V CB 2.097 33.864 31.823 -0.094 0.000 1.028 8 V HN 0.590 nan 8.190 nan 0.000 0.430 9 D N 3.027 123.454 120.400 0.044 0.000 2.177 9 D HA 0.637 5.277 4.640 -0.001 0.000 0.247 9 D C -0.455 175.875 176.300 0.051 0.000 1.063 9 D CA 0.063 54.084 54.000 0.034 0.000 0.867 9 D CB 2.108 42.978 40.800 0.117 0.000 1.168 9 D HN 0.554 nan 8.370 nan 0.000 0.445 10 L N 2.174 123.343 121.223 -0.090 0.000 2.329 10 L HA 0.445 4.784 4.340 -0.001 0.000 0.279 10 L C -0.726 176.019 176.870 -0.209 0.000 1.014 10 L CA -0.858 53.954 54.840 -0.048 0.000 0.814 10 L CB 0.811 42.828 42.059 -0.069 0.000 1.257 10 L HN 0.288 nan 8.230 nan 0.000 0.424 11 Y N -0.237 120.001 120.300 -0.105 0.000 2.630 11 Y HA 0.367 4.917 4.550 -0.001 0.000 0.337 11 Y C 0.009 175.838 175.900 -0.120 0.000 1.051 11 Y CA -1.086 56.937 58.100 -0.128 0.000 1.121 11 Y CB 1.391 39.749 38.460 -0.169 0.000 1.299 11 Y HN 0.627 nan 8.280 nan 0.000 0.498 12 D N -1.390 119.019 120.400 0.015 0.000 2.529 12 D HA 0.123 4.763 4.640 -0.001 0.000 0.273 12 D C 0.063 176.354 176.300 -0.015 0.000 1.197 12 D CA -0.570 53.417 54.000 -0.022 0.000 1.070 12 D CB 0.384 41.151 40.800 -0.054 0.000 1.134 12 D HN 0.555 nan 8.370 nan 0.000 0.590 13 D N -1.602 118.805 120.400 0.011 0.000 2.319 13 D HA -0.012 4.627 4.640 -0.001 0.000 0.230 13 D C 0.761 177.135 176.300 0.123 0.000 1.094 13 D CA -0.063 53.983 54.000 0.077 0.000 0.856 13 D CB 0.046 40.892 40.800 0.077 0.000 0.915 13 D HN 0.095 nan 8.370 nan 0.000 0.517 14 R N -0.499 120.007 120.500 0.010 0.000 2.437 14 R HA 0.333 4.672 4.340 -0.001 0.000 0.257 14 R C 1.391 177.502 176.300 -0.315 0.000 0.927 14 R CA 0.456 56.561 56.100 0.009 0.000 1.078 14 R CB 0.271 30.573 30.300 0.004 0.000 1.161 14 R HN 0.313 nan 8.270 nan 0.000 0.529 15 G N 1.392 109.806 108.800 -0.643 0.000 2.157 15 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.239 15 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.239 15 G C -0.222 174.468 174.900 -0.349 0.000 0.982 15 G CA -0.360 43.992 45.100 -1.247 0.000 0.650 15 G HN 0.234 nan 8.290 nan 0.000 0.527 16 N N 0.852 119.473 118.700 -0.131 0.000 2.479 16 N HA 0.395 5.135 4.740 -0.001 0.000 0.285 16 N C 0.367 175.837 175.510 -0.067 0.000 1.075 16 N CA -0.594 52.438 53.050 -0.031 0.000 0.967 16 N CB 1.773 40.218 38.487 -0.071 0.000 1.137 16 N HN 0.216 nan 8.380 nan 0.000 0.472 17 L N 2.818 123.886 121.223 -0.258 0.000 2.499 17 L HA -0.004 4.336 4.340 -0.001 0.000 0.273 17 L C 0.638 177.259 176.870 -0.414 0.000 1.195 17 L CA 0.502 54.879 54.840 -0.772 0.000 0.882 17 L CB 0.841 42.536 42.059 -0.607 0.000 1.133 17 L HN 0.319 nan 8.230 nan 0.000 0.483 18 V N 3.861 123.531 119.914 -0.407 0.000 2.908 18 V HA 0.192 4.311 4.120 -0.001 0.000 0.240 18 V C 0.174 176.145 176.094 -0.205 0.000 1.117 18 V CA 0.415 62.576 62.300 -0.233 0.000 1.133 18 V CB 0.325 32.043 31.823 -0.175 0.000 0.857 18 V HN 0.868 nan 8.190 nan 0.000 0.478 19 E N -0.135 119.925 120.200 -0.235 0.000 2.397 19 E HA 0.287 4.637 4.350 -0.001 0.000 0.293 19 E C -0.915 175.591 176.600 -0.158 0.000 0.930 19 E CA -0.272 56.033 56.400 -0.158 0.000 0.793 19 E CB 1.478 31.114 29.700 -0.108 0.000 1.259 19 E HN 0.317 nan 8.360 nan 0.000 0.406 20 E N 2.825 122.954 120.200 -0.117 0.000 2.250 20 E HA 0.201 4.551 4.350 -0.001 0.000 0.269 20 E C -0.512 176.067 176.600 -0.036 0.000 1.018 20 E CA -0.279 56.074 56.400 -0.079 0.000 0.873 20 E CB 0.706 30.369 29.700 -0.061 0.000 1.134 20 E HN 0.574 nan 8.360 nan 0.000 0.403 21 Q N -0.114 119.681 119.800 -0.007 0.000 2.468 21 Q HA -0.144 4.196 4.340 -0.001 0.000 0.289 21 Q C -0.921 175.086 176.000 0.011 0.000 1.299 21 Q CA 0.493 56.304 55.803 0.013 0.000 0.838 21 Q CB -1.874 26.872 28.738 0.013 0.000 1.195 21 Q HN 0.321 nan 8.270 nan 0.000 0.456 22 V N 1.540 121.456 119.914 0.004 0.000 2.488 22 V HA 0.188 4.308 4.120 -0.001 0.000 0.277 22 V C -1.655 174.457 176.094 0.030 0.000 1.046 22 V CA -1.120 61.184 62.300 0.007 0.000 0.986 22 V CB 0.904 32.721 31.823 -0.011 0.000 0.989 22 V HN 0.107 nan 8.190 nan 0.000 0.475 23 P HA -0.018 nan 4.420 nan 0.000 0.265 23 P C 0.668 178.016 177.300 0.079 0.000 1.187 23 P CA -0.087 63.053 63.100 0.067 0.000 0.766 23 P CB 0.603 32.339 31.700 0.061 0.000 0.820 24 L N 4.119 125.414 121.223 0.119 0.000 2.083 24 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 24 L C 1.784 178.736 176.870 0.137 0.000 1.083 24 L CA 1.953 56.869 54.840 0.126 0.000 0.752 24 L CB -1.063 41.094 42.059 0.164 0.000 0.899 24 L HN 0.358 nan 8.230 nan 0.000 0.433 25 E N -0.437 119.868 120.200 0.175 0.000 2.338 25 E HA -0.132 4.217 4.350 -0.001 0.000 0.197 25 E C 2.081 178.725 176.600 0.073 0.000 1.007 25 E CA 0.683 57.174 56.400 0.153 0.000 0.849 25 E CB -0.248 29.543 29.700 0.152 0.000 0.774 25 E HN 0.664 nan 8.360 nan 0.000 0.506 26 A N 0.681 123.532 122.820 0.052 0.000 2.121 26 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 26 A C 1.891 179.482 177.584 0.011 0.000 1.154 26 A CA 0.786 52.836 52.037 0.023 0.000 0.679 26 A CB -0.221 18.790 19.000 0.017 0.000 0.795 26 A HN 0.180 nan 8.150 nan 0.000 0.458 27 L N -0.526 120.709 121.223 0.020 0.000 2.607 27 L HA 0.115 4.454 4.340 -0.001 0.000 0.228 27 L C 1.156 178.022 176.870 -0.007 0.000 1.123 27 L CA -0.208 54.636 54.840 0.006 0.000 0.890 27 L CB -0.014 42.052 42.059 0.011 0.000 1.103 27 L HN 0.285 nan 8.230 nan 0.000 0.468 28 S N 0.685 116.381 115.700 -0.006 0.000 2.549 28 S HA 0.084 4.554 4.470 -0.001 0.000 0.286 28 S C -1.301 173.174 174.600 -0.208 0.000 1.314 28 S CA -1.096 57.046 58.200 -0.097 0.000 1.062 28 S CB 0.966 64.130 63.200 -0.061 0.000 0.865 28 S HN -0.038 nan 8.310 nan 0.000 0.498 29 P HA -0.092 nan 4.420 nan 0.000 0.217 29 P C 1.059 178.173 177.300 -0.310 0.000 1.148 29 P CA 1.164 64.060 63.100 -0.339 0.000 0.828 29 P CB 0.035 31.461 31.700 -0.457 0.000 0.783 30 L N -1.881 119.107 121.223 -0.392 0.000 2.291 30 L HA -0.040 4.300 4.340 -0.001 0.000 0.214 30 L C 2.203 179.002 176.870 -0.118 0.000 1.120 30 L CA 1.019 55.720 54.840 -0.232 0.000 0.799 30 L CB -0.280 41.658 42.059 -0.201 0.000 0.925 30 L HN -0.047 nan 8.230 nan 0.000 0.446 31 R N -1.576 118.861 120.500 -0.105 0.000 2.383 31 R HA 0.168 4.507 4.340 -0.001 0.000 0.205 31 R C 0.609 176.883 176.300 -0.043 0.000 0.875 31 R CA -0.015 56.053 56.100 -0.053 0.000 1.039 31 R CB -0.364 29.919 30.300 -0.029 0.000 1.267 31 R HN 0.133 nan 8.270 nan 0.000 0.635 32 N N 3.607 122.276 118.700 -0.052 0.000 2.430 32 N HA 0.069 4.809 4.740 -0.001 0.000 0.265 32 N C -1.868 173.627 175.510 -0.025 0.000 1.100 32 N CA -1.398 51.634 53.050 -0.031 0.000 0.961 32 N CB 1.946 40.416 38.487 -0.029 0.000 1.075 32 N HN -0.136 nan 8.380 nan 0.000 0.478 33 P HA -0.007 nan 4.420 nan 0.000 0.222 33 P C 0.802 178.102 177.300 -0.001 0.000 1.153 33 P CA 0.747 63.842 63.100 -0.008 0.000 0.798 33 P CB 0.187 31.886 31.700 -0.002 0.000 0.796 34 A N -0.131 122.699 122.820 0.016 0.000 1.929 34 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 34 A C 2.254 179.851 177.584 0.022 0.000 1.176 34 A CA 1.036 53.093 52.037 0.034 0.000 0.628 34 A CB -1.439 17.612 19.000 0.086 0.000 0.816 34 A HN 0.095 nan 8.150 nan 0.000 0.444 35 I N -0.518 120.054 120.570 0.004 0.000 2.202 35 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 35 I C 2.487 178.591 176.117 -0.022 0.000 1.091 35 I CA 1.793 63.085 61.300 -0.013 0.000 1.368 35 I CB -0.286 37.688 38.000 -0.043 0.000 1.058 35 I HN 0.368 nan 8.210 nan 0.000 0.410 36 K N 0.800 121.182 120.400 -0.031 0.000 2.059 36 K HA -0.276 4.044 4.320 -0.001 0.000 0.212 36 K C 2.346 178.936 176.600 -0.016 0.000 1.050 36 K CA 2.178 58.448 56.287 -0.028 0.000 0.927 36 K CB -0.214 32.269 32.500 -0.027 0.000 0.714 36 K HN 0.164 nan 8.250 nan 0.000 0.447 37 S N 0.065 115.760 115.700 -0.009 0.000 2.383 37 S HA -0.095 4.375 4.470 -0.001 0.000 0.227 37 S C 1.912 176.534 174.600 0.036 0.000 1.026 37 S CA 1.179 59.374 58.200 -0.009 0.000 0.981 37 S CB -0.290 62.889 63.200 -0.035 0.000 0.818 37 S HN 0.373 nan 8.310 nan 0.000 0.472 38 I N 1.023 121.630 120.570 0.060 0.000 2.163 38 I HA -0.152 4.018 4.170 -0.001 0.000 0.243 38 I C 2.333 178.498 176.117 0.081 0.000 1.085 38 I CA 1.190 62.580 61.300 0.149 0.000 1.347 38 I CB -0.393 37.668 38.000 0.102 0.000 1.044 38 I HN 0.201 nan 8.210 nan 0.000 0.408 39 V N 0.143 120.057 119.914 -0.000 0.000 2.295 39 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 39 V C 2.373 178.429 176.094 -0.063 0.000 1.049 39 V CA 1.810 64.079 62.300 -0.052 0.000 1.024 39 V CB -0.728 31.061 31.823 -0.057 0.000 0.648 39 V HN 0.465 nan 8.190 nan 0.000 0.447 40 Q N -0.040 119.733 119.800 -0.044 0.000 2.124 40 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 40 Q C 2.385 178.328 176.000 -0.094 0.000 0.977 40 Q CA 1.535 57.284 55.803 -0.090 0.000 0.850 40 Q CB -0.513 28.189 28.738 -0.059 0.000 0.901 40 Q HN 0.734 nan 8.270 nan 0.000 0.429 41 G N 1.142 109.968 108.800 0.043 0.000 2.459 41 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 41 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 41 G C 1.386 176.425 174.900 0.232 0.000 1.183 41 G CA 0.684 45.911 45.100 0.212 0.000 0.776 41 G HN 0.238 nan 8.290 nan 0.000 0.552 42 I N 0.446 121.033 120.570 0.029 0.000 2.286 42 I HA -0.157 4.013 4.170 -0.001 0.000 0.248 42 I C 2.803 178.859 176.117 -0.101 0.000 1.115 42 I CA 1.134 62.344 61.300 -0.149 0.000 1.392 42 I CB -0.081 37.737 38.000 -0.304 0.000 1.065 42 I HN 0.131 nan 8.210 nan 0.000 0.418 43 K N 0.623 120.919 120.400 -0.173 0.000 2.103 43 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 43 K C 1.994 178.421 176.600 -0.288 0.000 1.048 43 K CA 1.494 57.634 56.287 -0.245 0.000 0.930 43 K CB -0.161 32.136 32.500 -0.337 0.000 0.716 43 K HN 0.437 nan 8.250 nan 0.000 0.444 44 R N 0.181 120.486 120.500 -0.324 0.000 2.397 44 R HA 0.109 4.449 4.340 -0.001 0.000 0.241 44 R C -0.312 176.005 176.300 0.028 0.000 0.914 44 R CA 0.083 56.031 56.100 -0.254 0.000 1.071 44 R CB 0.370 30.448 30.300 -0.370 0.000 1.116 44 R HN -0.179 nan 8.270 nan 0.000 0.524 45 T N 1.578 116.164 114.554 0.053 0.000 2.799 45 T HA 0.457 4.807 4.350 -0.001 0.000 0.286 45 T C -0.639 174.099 174.700 0.064 0.000 0.973 45 T CA -0.389 61.709 62.100 -0.004 0.000 1.035 45 T CB 2.120 70.925 68.868 -0.105 0.000 0.932 45 T HN -0.055 nan 8.240 nan 0.000 0.469 46 V N 1.720 121.631 119.914 -0.006 0.000 2.789 46 V HA 0.788 4.907 4.120 -0.001 0.000 0.311 46 V C -0.171 175.913 176.094 -0.016 0.000 1.073 46 V CA -1.252 61.092 62.300 0.073 0.000 0.921 46 V CB 1.934 33.798 31.823 0.070 0.000 1.009 46 V HN 1.064 nan 8.190 nan 0.000 0.426 47 A N 3.552 126.420 122.820 0.080 0.000 2.276 47 A HA 0.829 5.149 4.320 -0.001 0.000 0.316 47 A C -0.709 176.840 177.584 -0.060 0.000 1.229 47 A CA -0.497 51.550 52.037 0.017 0.000 0.851 47 A CB 1.163 20.246 19.000 0.138 0.000 1.165 47 A HN 0.732 nan 8.150 nan 0.000 0.513 48 V N 3.277 123.099 119.914 -0.153 0.000 2.384 48 V HA 0.266 4.386 4.120 -0.001 0.000 0.287 48 V C -0.087 175.894 176.094 -0.188 0.000 1.020 48 V CA -0.791 61.349 62.300 -0.267 0.000 0.850 48 V CB 1.527 32.974 31.823 -0.628 0.000 0.987 48 V HN 0.875 nan 8.190 nan 0.000 0.436 49 N N 4.506 123.124 118.700 -0.136 0.000 2.767 49 N HA 0.324 5.064 4.740 -0.001 0.000 0.238 49 N C 0.788 176.252 175.510 -0.077 0.000 1.083 49 N CA -0.152 52.850 53.050 -0.080 0.000 0.964 49 N CB 0.667 39.130 38.487 -0.041 0.000 1.252 49 N HN 0.658 nan 8.380 nan 0.000 0.512 50 L N 1.111 122.289 121.223 -0.075 0.000 2.046 50 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 50 L C 2.174 179.043 176.870 -0.001 0.000 1.077 50 L CA 1.081 55.904 54.840 -0.028 0.000 0.747 50 L CB -0.195 41.870 42.059 0.011 0.000 0.896 50 L HN 0.576 nan 8.230 nan 0.000 0.432 51 E N 0.419 120.618 120.200 -0.003 0.000 2.058 51 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 51 E C 2.164 178.762 176.600 -0.002 0.000 0.997 51 E CA 1.362 57.763 56.400 0.002 0.000 0.801 51 E CB -0.181 29.520 29.700 0.002 0.000 0.746 51 E HN 0.476 nan 8.360 nan 0.000 0.450 52 G N 1.159 109.955 108.800 -0.007 0.000 2.418 52 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 52 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 52 G C 1.597 176.494 174.900 -0.004 0.000 1.158 52 G CA 0.970 46.067 45.100 -0.005 0.000 0.771 52 G HN 0.256 nan 8.290 nan 0.000 0.545 53 I N 0.461 121.027 120.570 -0.007 0.000 2.127 53 I HA -0.182 3.987 4.170 -0.001 0.000 0.241 53 I C 2.681 178.797 176.117 -0.002 0.000 1.075 53 I CA 1.712 63.012 61.300 0.000 0.000 1.334 53 I CB -0.257 37.748 38.000 0.008 0.000 1.040 53 I HN 0.308 nan 8.210 nan 0.000 0.405 54 E N 1.098 121.296 120.200 -0.004 0.000 2.085 54 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 54 E C 1.927 178.513 176.600 -0.023 0.000 0.994 54 E CA 1.537 57.925 56.400 -0.021 0.000 0.801 54 E CB 0.033 29.724 29.700 -0.015 0.000 0.743 54 E HN 0.431 nan 8.360 nan 0.000 0.453 55 N N 0.463 119.156 118.700 -0.012 0.000 2.188 55 N HA -0.119 4.621 4.740 -0.001 0.000 0.184 55 N C 1.654 177.159 175.510 -0.008 0.000 1.018 55 N CA 1.254 54.298 53.050 -0.010 0.000 0.858 55 N CB -0.485 38.000 38.487 -0.004 0.000 0.989 55 N HN 0.265 nan 8.380 nan 0.000 0.426 56 A N 1.348 124.165 122.820 -0.004 0.000 1.883 56 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 56 A C 2.394 179.975 177.584 -0.004 0.000 1.186 56 A CA 1.041 53.078 52.037 0.000 0.000 0.624 56 A CB -0.834 18.170 19.000 0.006 0.000 0.822 56 A HN 0.213 nan 8.150 nan 0.000 0.444 57 L N -0.956 120.260 121.223 -0.012 0.000 2.046 57 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 57 L C 2.603 179.457 176.870 -0.027 0.000 1.077 57 L CA 1.793 56.621 54.840 -0.021 0.000 0.747 57 L CB -0.383 41.653 42.059 -0.038 0.000 0.896 57 L HN 0.335 nan 8.230 nan 0.000 0.432 58 K N -0.658 119.722 120.400 -0.032 0.000 2.147 58 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 58 K C 1.917 178.505 176.600 -0.019 0.000 1.049 58 K CA 1.824 58.091 56.287 -0.032 0.000 0.936 58 K CB -0.091 32.389 32.500 -0.033 0.000 0.722 58 K HN 0.476 nan 8.250 nan 0.000 0.446 59 T N -3.320 111.226 114.554 -0.012 0.000 3.044 59 T HA 0.330 4.680 4.350 -0.001 0.000 0.250 59 T C 0.950 175.648 174.700 -0.003 0.000 1.081 59 T CA 0.280 62.376 62.100 -0.006 0.000 1.040 59 T CB 0.501 69.367 68.868 -0.003 0.000 0.962 59 T HN 0.138 nan 8.240 nan 0.000 0.506 60 A N 0.968 123.787 122.820 -0.003 0.000 2.860 60 A HA -0.186 4.133 4.320 -0.001 0.000 0.267 60 A C 0.325 177.912 177.584 0.006 0.000 1.421 60 A CA 1.005 53.044 52.037 0.002 0.000 0.831 60 A CB -2.586 16.415 19.000 0.002 0.000 1.041 60 A HN 0.650 nan 8.150 nan 0.000 0.623 61 K N 0.380 120.783 120.400 0.006 0.000 2.231 61 K HA 0.467 4.786 4.320 -0.001 0.000 0.275 61 K C 0.008 176.617 176.600 0.014 0.000 1.105 61 K CA 0.356 56.649 56.287 0.010 0.000 0.931 61 K CB 0.950 33.456 32.500 0.009 0.000 1.296 61 K HN 0.840 nan 8.250 nan 0.000 0.446 62 V N -1.777 118.147 119.914 0.018 0.000 3.040 62 V HA 0.853 4.972 4.120 -0.001 0.000 0.312 62 V C 0.667 176.778 176.094 0.029 0.000 1.115 62 V CA -0.424 61.891 62.300 0.024 0.000 0.998 62 V CB 1.537 33.375 31.823 0.025 0.000 1.042 62 V HN 0.778 nan 8.190 nan 0.000 0.433 63 G N -0.050 108.772 108.800 0.038 0.000 2.157 63 G HA2 0.410 4.370 3.960 -0.001 0.000 0.239 63 G HA3 0.410 4.370 3.960 -0.001 0.000 0.239 63 G C 1.221 176.144 174.900 0.037 0.000 0.982 63 G CA 0.290 45.415 45.100 0.042 0.000 0.650 63 G HN 3.064 nan 8.290 nan 0.000 0.527 64 G N -1.545 107.276 108.800 0.034 0.000 2.353 64 G HA2 0.440 4.400 3.960 -0.001 0.000 0.424 64 G HA3 0.440 4.400 3.960 -0.001 0.000 0.424 64 G C -3.019 171.895 174.900 0.023 0.000 1.320 64 G CA -0.075 45.043 45.100 0.030 0.000 0.995 64 G HN 0.640 nan 8.290 nan 0.000 0.580 65 P HA 0.423 nan 4.420 nan 0.000 0.267 65 P C 0.752 178.061 177.300 0.015 0.000 1.209 65 P CA 1.835 64.946 63.100 0.018 0.000 0.763 65 P CB 1.098 32.809 31.700 0.017 0.000 0.816 66 A N 1.705 124.534 122.820 0.015 0.000 2.861 66 A HA -0.242 4.078 4.320 -0.001 0.000 0.261 66 A C 0.663 178.253 177.584 0.011 0.000 1.351 66 A CA 0.778 52.823 52.037 0.012 0.000 0.904 66 A CB -2.420 16.586 19.000 0.011 0.000 1.076 66 A HN 0.559 nan 8.150 nan 0.000 0.729 67 C N -0.070 119.238 119.300 0.013 0.000 2.536 67 C HA 0.674 5.134 4.460 -0.001 0.000 0.396 67 C C 0.630 175.627 174.990 0.012 0.000 1.279 67 C CA 0.328 59.354 59.018 0.013 0.000 2.148 67 C CB 0.855 28.605 27.740 0.016 0.000 2.584 67 C HN 0.716 nan 8.230 nan 0.000 0.579 68 K N 2.230 122.636 120.400 0.010 0.000 2.562 68 K HA 0.596 4.916 4.320 -0.001 0.000 0.267 68 K C -1.836 174.769 176.600 0.008 0.000 0.938 68 K CA -0.523 55.770 56.287 0.009 0.000 0.840 68 K CB 1.122 33.626 32.500 0.007 0.000 1.390 68 K HN 0.688 nan 8.250 nan 0.000 0.428 69 I N 4.856 125.431 120.570 0.008 0.000 2.405 69 I HA 0.268 4.438 4.170 -0.001 0.000 0.280 69 I C 0.032 176.152 176.117 0.006 0.000 1.027 69 I CA -0.702 60.603 61.300 0.008 0.000 1.161 69 I CB 1.342 39.348 38.000 0.011 0.000 1.300 69 I HN 0.505 nan 8.210 nan 0.000 0.463 70 M N 4.691 124.293 119.600 0.005 0.000 2.251 70 M HA 0.150 4.630 4.480 -0.001 0.000 0.343 70 M C 1.392 177.693 176.300 0.003 0.000 1.245 70 M CA 1.004 56.306 55.300 0.003 0.000 1.061 70 M CB 0.186 32.787 32.600 0.002 0.000 1.723 70 M HN 0.950 nan 8.290 nan 0.000 0.449 71 G N 1.897 110.697 108.800 0.001 0.000 2.176 71 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.253 71 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.253 71 G C 0.841 175.743 174.900 0.004 0.000 0.979 71 G CA -0.250 44.850 45.100 0.001 0.000 0.641 71 G HN 0.648 nan 8.290 nan 0.000 0.530 72 R N 0.525 121.028 120.500 0.005 0.000 2.362 72 R HA 0.216 4.555 4.340 -0.001 0.000 0.227 72 R C 0.369 176.671 176.300 0.004 0.000 0.905 72 R CA 0.033 56.139 56.100 0.009 0.000 1.067 72 R CB 0.213 30.521 30.300 0.013 0.000 1.078 72 R HN 0.554 nan 8.270 nan 0.000 0.516 73 E N 1.051 121.250 120.200 -0.001 0.000 2.452 73 E HA 0.063 4.413 4.350 -0.001 0.000 0.261 73 E C -0.441 176.150 176.600 -0.015 0.000 0.987 73 E CA 0.650 57.045 56.400 -0.009 0.000 0.926 73 E CB 0.497 30.191 29.700 -0.010 0.000 0.934 73 E HN 0.018 nan 8.360 nan 0.000 0.452 74 L N 2.918 124.124 121.223 -0.027 0.000 2.406 74 L HA 0.291 4.631 4.340 -0.001 0.000 0.272 74 L C -0.787 176.037 176.870 -0.077 0.000 0.980 74 L CA -0.872 53.941 54.840 -0.045 0.000 0.831 74 L CB 1.770 43.802 42.059 -0.045 0.000 1.253 74 L HN 0.440 nan 8.230 nan 0.000 0.406 75 D N 5.033 125.382 120.400 -0.085 0.000 2.428 75 D HA 0.462 5.102 4.640 -0.001 0.000 0.221 75 D C -0.938 175.246 176.300 -0.192 0.000 1.123 75 D CA 0.040 53.975 54.000 -0.107 0.000 0.869 75 D CB 0.593 41.352 40.800 -0.068 0.000 1.032 75 D HN 0.273 nan 8.370 nan 0.000 0.506 76 L N 2.460 123.509 121.223 -0.291 0.000 2.365 76 L HA 0.343 4.683 4.340 -0.001 0.000 0.273 76 L C 0.058 176.669 176.870 -0.431 0.000 1.000 76 L CA -1.058 53.410 54.840 -0.619 0.000 0.819 76 L CB 2.069 43.579 42.059 -0.915 0.000 1.284 76 L HN 0.163 nan 8.230 nan 0.000 0.418 77 D N 2.671 122.859 120.400 -0.353 0.000 2.631 77 D HA 0.222 4.862 4.640 -0.001 0.000 0.227 77 D C 0.948 177.348 176.300 0.167 0.000 1.146 77 D CA 0.013 54.004 54.000 -0.015 0.000 1.009 77 D CB 0.303 41.159 40.800 0.095 0.000 1.057 77 D HN 0.407 nan 8.370 nan 0.000 0.509 78 I N 0.842 121.465 120.570 0.089 0.000 2.163 78 I HA -0.229 3.941 4.170 -0.001 0.000 0.240 78 I C 2.245 178.468 176.117 0.177 0.000 1.081 78 I CA 0.515 61.951 61.300 0.226 0.000 1.353 78 I CB 0.031 38.107 38.000 0.127 0.000 1.054 78 I HN 0.185 nan 8.210 nan 0.000 0.407 79 V N 1.075 121.050 119.914 0.101 0.000 2.343 79 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 79 V C 2.596 178.739 176.094 0.082 0.000 1.051 79 V CA 2.128 64.475 62.300 0.079 0.000 1.036 79 V CB -1.368 30.483 31.823 0.047 0.000 0.654 79 V HN 0.590 nan 8.190 nan 0.000 0.451 80 G N 0.151 109.003 108.800 0.087 0.000 2.485 80 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.221 80 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.221 80 G C 1.081 176.036 174.900 0.091 0.000 1.115 80 G CA 0.941 46.091 45.100 0.083 0.000 0.751 80 G HN 0.563 nan 8.290 nan 0.000 0.567 81 N N 0.318 119.094 118.700 0.127 0.000 2.401 81 N HA 0.304 5.044 4.740 -0.001 0.000 0.264 81 N C 1.766 177.318 175.510 0.069 0.000 1.238 81 N CA 0.446 53.544 53.050 0.080 0.000 0.889 81 N CB 0.979 39.504 38.487 0.063 0.000 1.196 81 N HN 0.249 nan 8.380 nan 0.000 0.511 82 A N 1.013 123.884 122.820 0.084 0.000 1.902 82 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 82 A C 2.146 179.770 177.584 0.068 0.000 1.181 82 A CA 1.471 53.565 52.037 0.094 0.000 0.623 82 A CB -0.286 18.766 19.000 0.087 0.000 0.818 82 A HN 0.305 nan 8.150 nan 0.000 0.443 83 E N -0.109 120.115 120.200 0.039 0.000 2.070 83 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 83 E C 2.238 178.836 176.600 -0.005 0.000 1.004 83 E CA 1.759 58.170 56.400 0.018 0.000 0.805 83 E CB -0.328 29.376 29.700 0.008 0.000 0.744 83 E HN 0.527 nan 8.360 nan 0.000 0.451 84 S N -0.853 114.835 115.700 -0.021 0.000 2.356 84 S HA -0.119 4.351 4.470 -0.001 0.000 0.223 84 S C 1.960 176.515 174.600 -0.075 0.000 1.032 84 S CA 1.340 59.506 58.200 -0.057 0.000 1.005 84 S CB -0.358 62.792 63.200 -0.083 0.000 0.867 84 S HN 0.358 nan 8.310 nan 0.000 0.449 85 I N 1.593 122.133 120.570 -0.051 0.000 2.179 85 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 85 I C 2.811 178.852 176.117 -0.126 0.000 1.088 85 I CA 1.192 62.455 61.300 -0.061 0.000 1.357 85 I CB -0.516 37.520 38.000 0.060 0.000 1.051 85 I HN 0.379 nan 8.210 nan 0.000 0.409 86 A N 0.631 123.441 122.820 -0.017 0.000 1.933 86 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 86 A C 2.524 180.039 177.584 -0.115 0.000 1.175 86 A CA 1.825 53.843 52.037 -0.033 0.000 0.628 86 A CB -0.813 18.256 19.000 0.116 0.000 0.814 86 A HN 0.435 nan 8.150 nan 0.000 0.444 87 A N -0.123 122.650 122.820 -0.079 0.000 1.898 87 A HA 0.191 4.511 4.320 -0.001 0.000 0.216 87 A C 2.511 180.023 177.584 -0.119 0.000 1.181 87 A CA 1.989 53.977 52.037 -0.081 0.000 0.620 87 A CB -1.027 17.938 19.000 -0.058 0.000 0.819 87 A HN 1.043 nan 8.150 nan 0.000 0.442 88 A N -0.046 122.689 122.820 -0.142 0.000 1.908 88 A HA 0.124 4.444 4.320 -0.001 0.000 0.218 88 A C 2.506 179.961 177.584 -0.215 0.000 1.181 88 A CA 2.197 54.140 52.037 -0.157 0.000 0.627 88 A CB -1.030 17.878 19.000 -0.153 0.000 0.818 88 A HN 1.063 nan 8.150 nan 0.000 0.445 89 A N -0.214 122.393 122.820 -0.355 0.000 1.902 89 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 89 A C 2.129 179.537 177.584 -0.293 0.000 1.181 89 A CA 2.059 53.798 52.037 -0.495 0.000 0.623 89 A CB -0.498 17.753 19.000 -1.249 0.000 0.818 89 A HN 0.569 nan 8.150 nan 0.000 0.443 90 K N 0.049 120.324 120.400 -0.208 0.000 2.103 90 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 90 K C 1.830 178.379 176.600 -0.084 0.000 1.048 90 K CA 1.732 57.957 56.287 -0.103 0.000 0.930 90 K CB -0.215 32.247 32.500 -0.064 0.000 0.716 90 K HN 0.656 nan 8.250 nan 0.000 0.444 91 E N 0.113 120.257 120.200 -0.095 0.000 2.118 91 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 91 E C 2.040 178.599 176.600 -0.069 0.000 0.992 91 E CA 1.549 57.905 56.400 -0.074 0.000 0.804 91 E CB -0.148 29.507 29.700 -0.076 0.000 0.741 91 E HN 0.470 nan 8.360 nan 0.000 0.458 92 M N 0.074 119.622 119.600 -0.087 0.000 2.334 92 M HA -0.014 4.465 4.480 -0.001 0.000 0.266 92 M C 2.267 178.533 176.300 -0.057 0.000 1.082 92 M CA 0.925 56.181 55.300 -0.072 0.000 1.141 92 M CB -0.007 32.541 32.600 -0.087 0.000 1.380 92 M HN 0.059 nan 8.290 nan 0.000 0.440 93 I N 0.305 120.842 120.570 -0.056 0.000 2.286 93 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 93 I C 1.499 177.606 176.117 -0.018 0.000 1.104 93 I CA 0.529 61.814 61.300 -0.025 0.000 1.397 93 I CB -0.394 37.606 38.000 -0.001 0.000 1.072 93 I HN 0.376 nan 8.210 nan 0.000 0.417 94 Q N 0.790 120.576 119.800 -0.022 0.000 2.421 94 Q HA 0.098 4.437 4.340 -0.001 0.000 0.255 94 Q C 0.649 176.638 176.000 -0.020 0.000 1.013 94 Q CA -0.158 55.637 55.803 -0.014 0.000 0.895 94 Q CB 1.417 30.145 28.738 -0.017 0.000 1.271 94 Q HN 0.023 nan 8.270 nan 0.000 0.460 95 V N 1.073 120.978 119.914 -0.014 0.000 2.436 95 V HA 0.018 4.138 4.120 -0.001 0.000 0.240 95 V C 1.055 177.139 176.094 -0.016 0.000 1.040 95 V CA 1.632 63.921 62.300 -0.018 0.000 1.052 95 V CB 0.251 32.066 31.823 -0.014 0.000 0.707 95 V HN 1.062 nan 8.190 nan 0.000 0.469 96 T N -3.362 111.185 114.554 -0.011 0.000 2.916 96 T HA 0.391 4.741 4.350 -0.001 0.000 0.292 96 T C 0.514 175.207 174.700 -0.013 0.000 1.064 96 T CA -0.564 61.528 62.100 -0.013 0.000 1.011 96 T CB 2.294 71.156 68.868 -0.010 0.000 1.152 96 T HN 0.194 nan 8.240 nan 0.000 0.510 97 E N -0.043 120.148 120.200 -0.015 0.000 2.204 97 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 97 E C 0.634 177.227 176.600 -0.013 0.000 0.990 97 E CA 0.844 57.235 56.400 -0.016 0.000 0.821 97 E CB 0.087 29.777 29.700 -0.017 0.000 0.750 97 E HN 0.596 nan 8.360 nan 0.000 0.477 98 D N 1.342 121.735 120.400 -0.011 0.000 2.491 98 D HA -0.016 4.624 4.640 -0.001 0.000 0.228 98 D C -0.351 175.944 176.300 -0.007 0.000 1.183 98 D CA -0.035 53.959 54.000 -0.009 0.000 0.827 98 D CB 0.166 40.961 40.800 -0.009 0.000 0.989 98 D HN 0.185 nan 8.370 nan 0.000 0.494 99 D N -0.747 119.651 120.400 -0.004 0.000 2.507 99 D HA -0.012 4.628 4.640 -0.001 0.000 0.280 99 D C 0.775 177.076 176.300 0.001 0.000 1.219 99 D CA -0.413 53.588 54.000 0.002 0.000 1.085 99 D CB 0.145 40.950 40.800 0.008 0.000 1.134 99 D HN -0.168 nan 8.370 nan 0.000 0.583 100 D N -1.947 118.459 120.400 0.009 0.000 2.370 100 D HA 0.047 4.686 4.640 -0.001 0.000 0.230 100 D C -0.244 176.062 176.300 0.010 0.000 1.143 100 D CA -0.371 53.631 54.000 0.003 0.000 0.834 100 D CB -1.082 39.720 40.800 0.003 0.000 0.944 100 D HN 0.162 nan 8.370 nan 0.000 0.504 101 T N 1.551 116.114 114.554 0.015 0.000 2.902 101 T HA 0.122 4.472 4.350 -0.001 0.000 0.301 101 T C 0.062 174.763 174.700 0.002 0.000 1.012 101 T CA -0.063 62.049 62.100 0.019 0.000 1.151 101 T CB 0.338 69.215 68.868 0.014 0.000 0.946 101 T HN 0.158 nan 8.240 nan 0.000 0.542 102 N N 2.076 120.777 118.700 0.001 0.000 2.296 102 N HA 0.496 5.236 4.740 -0.001 0.000 0.294 102 N C -1.382 174.131 175.510 0.005 0.000 1.033 102 N CA -0.477 52.565 53.050 -0.013 0.000 0.839 102 N CB 2.360 40.821 38.487 -0.043 0.000 1.395 102 N HN 0.262 nan 8.380 nan 0.000 0.479 103 V N 1.343 121.264 119.914 0.012 0.000 2.482 103 V HA 0.357 4.477 4.120 -0.001 0.000 0.295 103 V C -0.285 175.825 176.094 0.027 0.000 1.026 103 V CA -0.653 61.673 62.300 0.043 0.000 0.856 103 V CB 1.971 33.837 31.823 0.071 0.000 1.001 103 V HN 0.637 nan 8.190 nan 0.000 0.424 104 E N 4.867 125.078 120.200 0.019 0.000 2.218 104 E HA 0.550 4.900 4.350 -0.001 0.000 0.263 104 E C -1.293 175.315 176.600 0.013 0.000 0.879 104 E CA -0.714 55.689 56.400 0.004 0.000 0.762 104 E CB 1.720 31.405 29.700 -0.024 0.000 1.166 104 E HN 0.623 nan 8.360 nan 0.000 0.415 105 L N 5.017 126.253 121.223 0.022 0.000 2.380 105 L HA 0.344 4.684 4.340 -0.001 0.000 0.273 105 L C -0.240 176.634 176.870 0.008 0.000 1.138 105 L CA -0.095 54.760 54.840 0.024 0.000 0.832 105 L CB 0.382 42.461 42.059 0.033 0.000 1.124 105 L HN 0.482 nan 8.230 nan 0.000 0.454 106 L N 1.650 122.876 121.223 0.005 0.000 2.371 106 L HA 0.548 4.888 4.340 -0.001 0.000 0.262 106 L C 0.703 177.576 176.870 0.005 0.000 1.006 106 L CA -0.673 54.167 54.840 0.001 0.000 0.818 106 L CB 1.919 43.974 42.059 -0.005 0.000 1.354 106 L HN 0.781 nan 8.230 nan 0.000 0.415 107 G N 0.970 109.774 108.800 0.007 0.000 2.246 107 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.273 107 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.273 107 G C 0.827 175.734 174.900 0.011 0.000 1.055 107 G CA 0.611 45.717 45.100 0.009 0.000 0.851 107 G HN 1.536 nan 8.290 nan 0.000 0.500 108 G N -1.474 107.334 108.800 0.012 0.000 2.249 108 G HA2 0.283 4.243 3.960 -0.001 0.000 0.273 108 G HA3 0.283 4.243 3.960 -0.001 0.000 0.273 108 G C 1.872 176.785 174.900 0.021 0.000 1.036 108 G CA 0.882 45.991 45.100 0.016 0.000 0.824 108 G HN 2.694 nan 8.290 nan 0.000 0.504 109 G N -1.090 107.724 108.800 0.023 0.000 2.217 109 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.246 109 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.246 109 G C 1.219 176.137 174.900 0.030 0.000 0.990 109 G CA 1.170 46.290 45.100 0.034 0.000 0.627 109 G HN 0.881 nan 8.290 nan 0.000 0.522 110 K N -0.458 119.953 120.400 0.018 0.000 2.147 110 K HA 0.024 4.343 4.320 -0.001 0.000 0.205 110 K C 1.406 178.002 176.600 -0.005 0.000 1.049 110 K CA 0.957 57.249 56.287 0.010 0.000 0.936 110 K CB 0.008 32.513 32.500 0.008 0.000 0.722 110 K HN 0.310 nan 8.250 nan 0.000 0.446 111 R N -1.169 119.325 120.500 -0.010 0.000 2.888 111 R HA 0.543 4.883 4.340 -0.001 0.000 0.266 111 R C -1.666 174.614 176.300 -0.034 0.000 1.020 111 R CA -0.568 55.513 56.100 -0.032 0.000 0.963 111 R CB 2.120 32.408 30.300 -0.019 0.000 1.197 111 R HN 0.067 nan 8.270 nan 0.000 0.481 112 A N 1.561 124.340 122.820 -0.069 0.000 2.427 112 A HA 0.512 4.831 4.320 -0.001 0.000 0.298 112 A C -1.547 175.995 177.584 -0.071 0.000 1.036 112 A CA -0.699 51.309 52.037 -0.049 0.000 0.701 112 A CB 1.112 20.087 19.000 -0.042 0.000 1.250 112 A HN 0.685 nan 8.150 nan 0.000 0.412 113 L N 3.445 124.634 121.223 -0.057 0.000 2.319 113 L HA 0.703 5.043 4.340 -0.001 0.000 0.280 113 L C -1.225 175.613 176.870 -0.053 0.000 1.099 113 L CA -0.311 54.472 54.840 -0.095 0.000 0.828 113 L CB 0.845 42.831 42.059 -0.121 0.000 1.150 113 L HN 0.429 nan 8.230 nan 0.000 0.442 114 V N 5.125 125.005 119.914 -0.057 0.000 2.540 114 V HA 0.406 4.526 4.120 -0.001 0.000 0.302 114 V C -0.521 175.563 176.094 -0.017 0.000 1.035 114 V CA -0.533 61.774 62.300 0.013 0.000 0.873 114 V CB 1.688 33.568 31.823 0.095 0.000 0.992 114 V HN 0.775 nan 8.190 nan 0.000 0.428 115 Q N 3.292 123.092 119.800 -0.000 0.000 2.357 115 Q HA 0.512 4.852 4.340 -0.001 0.000 0.266 115 Q C -0.882 175.165 176.000 0.078 0.000 1.021 115 Q CA -0.644 55.168 55.803 0.015 0.000 0.784 115 Q CB 2.488 31.206 28.738 -0.034 0.000 1.243 115 Q HN 0.597 nan 8.270 nan 0.000 0.465 116 V N 4.700 124.707 119.914 0.155 0.000 2.740 116 V HA 0.110 4.230 4.120 -0.001 0.000 0.303 116 V C -1.787 174.467 176.094 0.267 0.000 1.054 116 V CA -1.187 61.246 62.300 0.223 0.000 1.106 116 V CB 0.211 32.245 31.823 0.352 0.000 0.957 116 V HN 0.637 nan 8.190 nan 0.000 0.486 117 P HA 0.090 nan 4.420 nan 0.000 0.268 117 P C 0.698 178.153 177.300 0.258 0.000 1.204 117 P CA 0.171 63.361 63.100 0.151 0.000 0.768 117 P CB 0.702 32.444 31.700 0.070 0.000 0.842 118 S N 2.883 118.716 115.700 0.222 0.000 2.387 118 S HA -0.224 4.246 4.470 -0.001 0.000 0.230 118 S C 2.029 176.759 174.600 0.217 0.000 1.035 118 S CA 1.796 60.153 58.200 0.261 0.000 1.014 118 S CB -0.798 62.477 63.200 0.125 0.000 0.836 118 S HN 0.669 nan 8.310 nan 0.000 0.466 119 A N 1.852 124.737 122.820 0.110 0.000 1.948 119 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 119 A C 2.145 179.732 177.584 0.005 0.000 1.177 119 A CA 1.491 53.559 52.037 0.051 0.000 0.636 119 A CB -0.490 18.523 19.000 0.022 0.000 0.815 119 A HN 0.473 nan 8.150 nan 0.000 0.449 120 R N -1.770 118.691 120.500 -0.065 0.000 2.115 120 R HA -0.077 4.263 4.340 -0.001 0.000 0.230 120 R C 1.582 177.655 176.300 -0.379 0.000 1.111 120 R CA 1.532 57.477 56.100 -0.259 0.000 0.976 120 R CB -0.393 29.667 30.300 -0.400 0.000 0.870 120 R HN 0.615 nan 8.270 nan 0.000 0.445 121 F N 0.673 120.640 119.950 0.029 0.000 2.512 121 F HA -0.025 4.501 4.527 -0.000 0.000 0.296 121 F C 1.699 177.518 175.800 0.031 0.000 1.110 121 F CA 0.569 58.592 58.000 0.038 0.000 1.446 121 F CB -0.003 39.028 39.000 0.052 0.000 1.092 121 F HN -0.108 nan 8.300 nan 0.000 0.554 122 D N -0.463 120.024 120.400 0.145 0.000 2.310 122 D HA -0.084 4.556 4.640 -0.001 0.000 0.212 122 D C 1.626 177.954 176.300 0.047 0.000 0.965 122 D CA 0.917 54.971 54.000 0.090 0.000 0.879 122 D CB 0.169 41.008 40.800 0.066 0.000 0.921 122 D HN 0.181 nan 8.370 nan 0.000 0.510 123 V N -0.335 119.588 119.914 0.014 0.000 2.991 123 V HA 0.517 4.637 4.120 -0.001 0.000 0.355 123 V C -0.503 175.579 176.094 -0.019 0.000 1.384 123 V CA -0.181 62.117 62.300 -0.004 0.000 1.171 123 V CB 0.114 31.926 31.823 -0.017 0.000 1.190 123 V HN 0.050 nan 8.190 nan 0.000 0.540 124 A N -0.249 122.569 122.820 -0.002 0.000 2.355 124 A HA 0.864 5.184 4.320 -0.001 0.000 0.324 124 A C 1.068 178.677 177.584 0.041 0.000 1.117 124 A CA 0.188 52.220 52.037 -0.007 0.000 0.785 124 A CB 1.906 20.880 19.000 -0.045 0.000 1.254 124 A HN 0.728 nan 8.150 nan 0.000 0.453 125 A N 1.148 123.982 122.820 0.023 0.000 1.929 125 A HA 0.270 4.590 4.320 -0.001 0.000 0.216 125 A C 1.037 178.657 177.584 0.059 0.000 1.176 125 A CA 2.133 54.189 52.037 0.033 0.000 0.628 125 A CB -0.309 18.696 19.000 0.008 0.000 0.816 125 A HN 0.990 nan 8.150 nan 0.000 0.444 126 E N -3.141 117.093 120.200 0.056 0.000 3.176 126 E HA 0.433 4.782 4.350 -0.001 0.000 0.127 126 E C 0.255 176.976 176.600 0.202 0.000 0.963 126 E CA 0.034 56.477 56.400 0.072 0.000 0.818 126 E CB -0.178 29.453 29.700 -0.116 0.000 2.051 126 E HN 0.365 nan 8.360 nan 0.000 0.408 127 Y N -1.743 118.675 120.300 0.196 0.000 2.563 127 Y HA 0.581 5.131 4.550 -0.000 0.000 0.250 127 Y C 1.118 177.196 175.900 0.296 0.000 1.126 127 Y CA -0.220 58.059 58.100 0.297 0.000 1.231 127 Y CB 0.275 38.815 38.460 0.133 0.000 1.288 127 Y HN 0.190 nan 8.280 nan 0.000 0.537 128 S N 0.983 116.653 115.700 -0.050 0.000 2.507 128 S HA -0.038 4.432 4.470 -0.001 0.000 0.235 128 S C 2.163 176.818 174.600 0.092 0.000 0.988 128 S CA 0.914 59.133 58.200 0.032 0.000 0.944 128 S CB -0.236 62.918 63.200 -0.077 0.000 0.762 128 S HN 0.678 nan 8.310 nan 0.000 0.526 129 A N 1.762 124.623 122.820 0.069 0.000 2.019 129 A HA 0.074 4.393 4.320 -0.001 0.000 0.219 129 A C 2.321 179.947 177.584 0.070 0.000 1.164 129 A CA 1.514 53.522 52.037 -0.047 0.000 0.644 129 A CB -0.950 17.847 19.000 -0.337 0.000 0.805 129 A HN 0.518 nan 8.150 nan 0.000 0.449 130 A N 0.672 123.696 122.820 0.339 0.000 1.841 130 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 130 A C 0.434 178.123 177.584 0.175 0.000 1.199 130 A CA 1.890 54.141 52.037 0.357 0.000 0.621 130 A CB -1.645 17.620 19.000 0.442 0.000 0.835 130 A HN 0.498 nan 8.150 nan 0.000 0.445 131 P HA -0.087 nan 4.420 nan 0.000 0.217 131 P C 1.563 178.802 177.300 -0.103 0.000 1.151 131 P CA 0.941 64.037 63.100 -0.005 0.000 0.828 131 P CB -0.151 31.535 31.700 -0.023 0.000 0.788 132 L N -1.072 120.105 121.223 -0.076 0.000 2.131 132 L HA -0.061 4.279 4.340 -0.001 0.000 0.206 132 L C 2.660 179.503 176.870 -0.044 0.000 1.087 132 L CA 0.913 55.689 54.840 -0.105 0.000 0.767 132 L CB -0.804 41.216 42.059 -0.066 0.000 0.917 132 L HN -0.186 nan 8.230 nan 0.000 0.441 133 V N -0.496 119.408 119.914 -0.016 0.000 2.307 133 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 133 V C 2.558 178.674 176.094 0.038 0.000 1.045 133 V CA 2.260 64.558 62.300 -0.004 0.000 1.024 133 V CB -0.619 31.190 31.823 -0.023 0.000 0.651 133 V HN 0.458 nan 8.190 nan 0.000 0.449 134 T N 0.568 115.167 114.554 0.074 0.000 2.684 134 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 134 T C 2.062 176.877 174.700 0.193 0.000 1.036 134 T CA 1.723 63.920 62.100 0.161 0.000 1.148 134 T CB -0.463 68.489 68.868 0.140 0.000 0.863 134 T HN 0.565 nan 8.240 nan 0.000 0.436 135 A N 0.758 123.613 122.820 0.058 0.000 1.902 135 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 135 A C 2.536 180.167 177.584 0.078 0.000 1.181 135 A CA 2.259 54.319 52.037 0.037 0.000 0.623 135 A CB -1.262 17.681 19.000 -0.094 0.000 0.818 135 A HN 0.468 nan 8.150 nan 0.000 0.443 136 T N -0.826 113.751 114.554 0.039 0.000 2.904 136 T HA 0.092 4.441 4.350 -0.001 0.000 0.267 136 T C 1.971 176.687 174.700 0.028 0.000 1.059 136 T CA 1.646 63.764 62.100 0.030 0.000 1.137 136 T CB -0.416 68.457 68.868 0.008 0.000 0.879 136 T HN 0.520 nan 8.240 nan 0.000 0.467 137 A N 0.025 122.859 122.820 0.024 0.000 1.902 137 A HA 0.076 4.396 4.320 -0.001 0.000 0.217 137 A C 1.944 179.447 177.584 -0.136 0.000 1.181 137 A CA 1.299 53.296 52.037 -0.067 0.000 0.623 137 A CB -0.942 18.000 19.000 -0.097 0.000 0.818 137 A HN 0.582 nan 8.150 nan 0.000 0.443 138 F N -0.639 119.307 119.950 -0.007 0.000 2.206 138 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 138 F C 2.402 178.211 175.800 0.015 0.000 1.090 138 F CA 1.179 59.182 58.000 0.005 0.000 1.323 138 F CB -0.269 38.734 39.000 0.004 0.000 1.028 138 F HN 0.018 nan 8.300 nan 0.000 0.492 139 V N -0.104 119.909 119.914 0.164 0.000 2.287 139 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 139 V C 2.240 178.371 176.094 0.062 0.000 1.053 139 V CA 2.033 64.394 62.300 0.102 0.000 1.027 139 V CB -0.668 31.197 31.823 0.070 0.000 0.646 139 V HN 0.356 nan 8.190 nan 0.000 0.447 140 Q N -0.569 119.245 119.800 0.023 0.000 2.084 140 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 140 Q C 2.408 178.394 176.000 -0.024 0.000 0.978 140 Q CA 1.681 57.480 55.803 -0.007 0.000 0.844 140 Q CB -0.394 28.327 28.738 -0.028 0.000 0.898 140 Q HN 0.682 nan 8.270 nan 0.000 0.426 141 A N 0.885 123.668 122.820 -0.062 0.000 1.902 141 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 141 A C 2.019 179.590 177.584 -0.023 0.000 1.181 141 A CA 1.131 53.112 52.037 -0.094 0.000 0.623 141 A CB -0.597 18.271 19.000 -0.221 0.000 0.818 141 A HN 0.297 nan 8.150 nan 0.000 0.443 142 I N -0.467 120.150 120.570 0.078 0.000 2.202 142 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 142 I C 2.285 178.532 176.117 0.217 0.000 1.091 142 I CA 1.317 62.739 61.300 0.203 0.000 1.368 142 I CB -0.337 37.813 38.000 0.249 0.000 1.058 142 I HN 0.293 nan 8.210 nan 0.000 0.410 143 I N 1.004 121.651 120.570 0.128 0.000 2.208 143 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 143 I C 2.122 178.276 176.117 0.062 0.000 1.097 143 I CA 1.410 62.773 61.300 0.105 0.000 1.363 143 I CB -0.527 37.505 38.000 0.054 0.000 1.051 143 I HN 0.315 nan 8.210 nan 0.000 0.413 144 N N 0.346 119.048 118.700 0.003 0.000 2.270 144 N HA -0.188 4.552 4.740 -0.001 0.000 0.181 144 N C 1.793 177.241 175.510 -0.104 0.000 1.016 144 N CA 0.967 53.990 53.050 -0.044 0.000 0.870 144 N CB -0.280 38.171 38.487 -0.061 0.000 0.979 144 N HN 0.337 nan 8.380 nan 0.000 0.431 145 E N 0.116 120.204 120.200 -0.187 0.000 2.077 145 E HA -0.040 4.310 4.350 -0.001 0.000 0.193 145 E C 0.584 176.820 176.600 -0.607 0.000 0.989 145 E CA 1.218 57.333 56.400 -0.475 0.000 0.800 145 E CB -0.128 29.111 29.700 -0.768 0.000 0.746 145 E HN 0.381 nan 8.360 nan 0.000 0.452 146 F N -0.180 119.773 119.950 0.004 0.000 2.653 146 F HA 0.249 4.775 4.527 -0.001 0.000 0.304 146 F C 0.250 176.055 175.800 0.008 0.000 1.092 146 F CA -0.027 57.978 58.000 0.008 0.000 1.279 146 F CB 0.333 39.341 39.000 0.014 0.000 1.044 146 F HN -0.161 nan 8.300 nan 0.000 0.564 147 D N 1.616 122.072 120.400 0.094 0.000 2.697 147 D HA -0.175 4.465 4.640 -0.001 0.000 0.235 147 D C -0.323 176.036 176.300 0.097 0.000 1.167 147 D CA 0.176 54.218 54.000 0.070 0.000 0.656 147 D CB -0.833 39.997 40.800 0.050 0.000 1.025 147 D HN -0.018 nan 8.370 nan 0.000 0.419 148 V N 1.159 121.144 119.914 0.117 0.000 2.655 148 V HA 0.198 4.318 4.120 -0.001 0.000 0.300 148 V C 1.378 177.506 176.094 0.057 0.000 1.044 148 V CA 0.179 62.537 62.300 0.098 0.000 1.095 148 V CB 1.352 33.235 31.823 0.100 0.000 0.952 148 V HN 0.527 nan 8.190 nan 0.000 0.485 149 S N 5.062 120.800 115.700 0.063 0.000 2.600 149 S HA 0.165 4.635 4.470 -0.001 0.000 0.265 149 S C 1.193 175.762 174.600 -0.052 0.000 1.325 149 S CA 0.026 58.249 58.200 0.037 0.000 1.002 149 S CB 0.540 63.832 63.200 0.154 0.000 0.921 149 S HN 0.789 nan 8.310 nan 0.000 0.554 150 M N 0.869 120.337 119.600 -0.221 0.000 2.149 150 M HA -0.132 4.348 4.480 -0.001 0.000 0.261 150 M C 1.177 177.277 176.300 -0.333 0.000 1.064 150 M CA 1.721 56.818 55.300 -0.338 0.000 1.102 150 M CB -0.421 31.842 32.600 -0.561 0.000 1.369 150 M HN 0.874 nan 8.290 nan 0.000 0.408 151 Y N -0.115 120.193 120.300 0.013 0.000 2.373 151 Y HA -0.145 4.405 4.550 0.000 0.000 0.293 151 Y C 1.705 177.612 175.900 0.012 0.000 1.129 151 Y CA 0.769 58.876 58.100 0.011 0.000 1.226 151 Y CB -0.178 38.288 38.460 0.009 0.000 1.000 151 Y HN 0.314 nan 8.280 nan 0.000 0.549 152 D N -1.108 119.365 120.400 0.122 0.000 2.417 152 D HA 0.154 4.793 4.640 -0.001 0.000 0.207 152 D C 2.016 178.343 176.300 0.046 0.000 1.075 152 D CA 0.643 54.692 54.000 0.082 0.000 0.851 152 D CB -0.045 40.803 40.800 0.080 0.000 0.976 152 D HN 0.238 nan 8.370 nan 0.000 0.505 153 A N 1.780 124.616 122.820 0.025 0.000 1.972 153 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 153 A C 1.875 179.474 177.584 0.025 0.000 1.169 153 A CA 1.756 53.807 52.037 0.023 0.000 0.635 153 A CB -0.927 18.076 19.000 0.004 0.000 0.810 153 A HN 0.417 nan 8.150 nan 0.000 0.446 154 N N -0.724 117.989 118.700 0.022 0.000 2.272 154 N HA -0.202 4.538 4.740 -0.001 0.000 0.185 154 N C 1.447 176.976 175.510 0.031 0.000 1.014 154 N CA 1.841 54.906 53.050 0.025 0.000 0.870 154 N CB -0.398 38.104 38.487 0.024 0.000 0.975 154 N HN 0.293 nan 8.380 nan 0.000 0.433 155 M N 0.470 120.089 119.600 0.031 0.000 2.159 155 M HA -0.014 4.466 4.480 -0.001 0.000 0.263 155 M C 1.959 178.277 176.300 0.029 0.000 1.063 155 M CA 0.741 56.057 55.300 0.028 0.000 1.110 155 M CB -0.884 31.730 32.600 0.023 0.000 1.374 155 M HN 0.133 nan 8.290 nan 0.000 0.411 156 V N 0.535 120.469 119.914 0.033 0.000 2.332 156 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 156 V C 2.490 178.612 176.094 0.046 0.000 1.055 156 V CA 1.926 64.251 62.300 0.042 0.000 1.038 156 V CB -0.930 30.928 31.823 0.057 0.000 0.651 156 V HN 0.371 nan 8.190 nan 0.000 0.450 157 K N 1.496 121.923 120.400 0.044 0.000 2.057 157 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 157 K C 2.028 178.658 176.600 0.049 0.000 1.049 157 K CA 2.000 58.315 56.287 0.047 0.000 0.931 157 K CB -0.805 31.723 32.500 0.046 0.000 0.714 157 K HN 0.372 nan 8.250 nan 0.000 0.440 158 A N 0.460 123.307 122.820 0.046 0.000 1.930 158 A HA 0.042 4.362 4.320 -0.001 0.000 0.217 158 A C 2.374 179.984 177.584 0.043 0.000 1.175 158 A CA 1.854 53.920 52.037 0.049 0.000 0.627 158 A CB -1.010 18.014 19.000 0.040 0.000 0.815 158 A HN 0.441 nan 8.150 nan 0.000 0.443 159 A N -0.658 122.182 122.820 0.034 0.000 1.972 159 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 159 A C 2.166 179.765 177.584 0.024 0.000 1.169 159 A CA 1.792 53.845 52.037 0.027 0.000 0.635 159 A CB -0.611 18.401 19.000 0.020 0.000 0.810 159 A HN 0.361 nan 8.150 nan 0.000 0.446 160 V N -1.516 118.415 119.914 0.027 0.000 2.379 160 V HA -0.035 4.085 4.120 -0.001 0.000 0.243 160 V C 2.050 178.143 176.094 -0.002 0.000 1.035 160 V CA 1.732 64.038 62.300 0.010 0.000 1.035 160 V CB -0.222 31.615 31.823 0.024 0.000 0.673 160 V HN 0.487 nan 8.190 nan 0.000 0.457 161 L N -0.686 120.548 121.223 0.017 0.000 2.858 161 L HA 0.600 4.940 4.340 -0.001 0.000 0.251 161 L C 0.942 177.882 176.870 0.116 0.000 1.149 161 L CA 1.155 56.000 54.840 0.008 0.000 0.955 161 L CB 0.138 42.176 42.059 -0.034 0.000 1.289 161 L HN 0.441 nan 8.230 nan 0.000 0.542 162 G N 0.377 109.238 108.800 0.101 0.000 2.498 162 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.245 162 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.245 162 G C 0.782 175.760 174.900 0.128 0.000 1.204 162 G CA 0.237 45.406 45.100 0.115 0.000 0.933 162 G HN 0.210 nan 8.290 nan 0.000 0.574 163 R N -0.510 120.069 120.500 0.131 0.000 2.310 163 R HA 0.135 4.475 4.340 -0.001 0.000 0.202 163 R C 0.808 177.184 176.300 0.126 0.000 0.933 163 R CA 0.069 56.229 56.100 0.100 0.000 1.054 163 R CB -0.275 30.065 30.300 0.067 0.000 0.985 163 R HN 0.482 nan 8.270 nan 0.000 0.489 164 Y N 2.682 123.042 120.300 0.099 0.000 2.770 164 Y HA 0.009 4.559 4.550 -0.000 0.000 0.342 164 Y C -1.855 174.095 175.900 0.083 0.000 1.221 164 Y CA -1.185 56.984 58.100 0.116 0.000 1.560 164 Y CB 1.004 39.620 38.460 0.259 0.000 1.213 164 Y HN 0.067 nan 8.280 nan 0.000 0.525 165 P HA 0.022 nan 4.420 nan 0.000 0.323 165 P C 0.512 177.588 177.300 -0.374 0.000 1.344 165 P CA 0.133 62.628 63.100 -1.008 0.000 1.189 165 P CB 0.824 31.952 31.700 -0.954 0.000 1.622 166 Q N 2.397 122.088 119.800 -0.181 0.000 2.050 166 Q HA -0.048 4.292 4.340 -0.001 0.000 0.202 166 Q C 0.853 176.820 176.000 -0.054 0.000 0.980 166 Q CA 1.536 57.284 55.803 -0.092 0.000 0.840 166 Q CB -0.944 27.765 28.738 -0.048 0.000 0.898 166 Q HN 0.242 nan 8.270 nan 0.000 0.424 167 S N -1.057 114.636 115.700 -0.011 0.000 2.592 167 S HA 0.226 4.696 4.470 -0.001 0.000 0.271 167 S C 1.168 175.808 174.600 0.067 0.000 1.326 167 S CA -0.318 57.898 58.200 0.027 0.000 1.024 167 S CB 1.535 64.769 63.200 0.058 0.000 0.921 167 S HN 0.103 nan 8.310 nan 0.000 0.527 168 V N 1.290 121.236 119.914 0.053 0.000 2.453 168 V HA -0.045 4.075 4.120 -0.001 0.000 0.247 168 V C 1.335 177.475 176.094 0.077 0.000 1.048 168 V CA 1.526 63.875 62.300 0.081 0.000 1.049 168 V CB -0.945 30.885 31.823 0.012 0.000 0.672 168 V HN 0.835 nan 8.190 nan 0.000 0.457 169 E N -1.407 118.789 120.200 -0.007 0.000 2.292 169 E HA 0.248 4.598 4.350 -0.001 0.000 0.258 169 E C -0.918 175.651 176.600 -0.052 0.000 1.115 169 E CA -0.642 55.656 56.400 -0.170 0.000 0.929 169 E CB 0.425 30.054 29.700 -0.118 0.000 1.161 169 E HN 0.438 nan 8.360 nan 0.000 0.453 170 Y N 1.160 121.483 120.300 0.038 0.000 2.623 170 Y HA 0.102 4.651 4.550 -0.001 0.000 0.341 170 Y C 0.428 176.361 175.900 0.055 0.000 1.292 170 Y CA -0.542 57.586 58.100 0.046 0.000 1.840 170 Y CB -0.376 38.068 38.460 -0.026 0.000 1.865 170 Y HN 0.202 nan 8.280 nan 0.000 0.440 171 M N 2.720 122.426 119.600 0.177 0.000 2.220 171 M HA 0.305 4.785 4.480 -0.001 0.000 0.343 171 M C 1.012 177.370 176.300 0.097 0.000 1.470 171 M CA 0.912 56.274 55.300 0.104 0.000 1.161 171 M CB -0.029 32.615 32.600 0.073 0.000 1.737 171 M HN 0.861 nan 8.290 nan 0.000 0.464 172 G N 3.143 111.990 108.800 0.078 0.000 2.141 172 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.242 172 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.242 172 G C 0.114 175.055 174.900 0.067 0.000 0.982 172 G CA 0.065 45.203 45.100 0.063 0.000 0.662 172 G HN 1.146 nan 8.290 nan 0.000 0.527 173 A N -0.184 122.689 122.820 0.089 0.000 2.466 173 A HA 0.557 4.877 4.320 -0.001 0.000 0.238 173 A C 0.963 178.569 177.584 0.036 0.000 1.074 173 A CA 0.468 52.547 52.037 0.069 0.000 0.774 173 A CB 0.208 19.265 19.000 0.096 0.000 1.015 173 A HN 0.345 nan 8.150 nan 0.000 0.498 174 N N 0.455 119.159 118.700 0.007 0.000 2.380 174 N HA 0.233 4.973 4.740 -0.001 0.000 0.255 174 N C -0.450 175.034 175.510 -0.043 0.000 1.158 174 N CA 0.225 53.267 53.050 -0.013 0.000 0.878 174 N CB 0.057 38.534 38.487 -0.018 0.000 1.138 174 N HN 0.754 nan 8.380 nan 0.000 0.509 175 I N -2.904 117.645 120.570 -0.034 0.000 2.892 175 I HA 0.922 5.091 4.170 -0.001 0.000 0.306 175 I C -0.986 175.137 176.117 0.010 0.000 1.078 175 I CA -1.168 60.105 61.300 -0.044 0.000 1.032 175 I CB 2.360 40.312 38.000 -0.081 0.000 1.229 175 I HN -0.212 nan 8.210 nan 0.000 0.435 176 A N 2.189 125.028 122.820 0.031 0.000 2.574 176 A HA 0.871 5.191 4.320 -0.001 0.000 0.297 176 A C -0.582 177.057 177.584 0.091 0.000 1.062 176 A CA -0.284 51.779 52.037 0.044 0.000 0.686 176 A CB 1.696 20.693 19.000 -0.005 0.000 1.285 176 A HN 0.976 nan 8.150 nan 0.000 0.403 177 T N -1.159 113.418 114.554 0.038 0.000 2.901 177 T HA 0.572 4.922 4.350 -0.001 0.000 0.293 177 T C 0.913 175.465 174.700 -0.246 0.000 1.084 177 T CA -0.623 61.504 62.100 0.045 0.000 1.008 177 T CB 1.329 70.271 68.868 0.124 0.000 1.170 177 T HN 0.434 nan 8.240 nan 0.000 0.509 178 M N -0.134 119.204 119.600 -0.437 0.000 2.236 178 M HA 0.144 4.624 4.480 -0.001 0.000 0.266 178 M C 0.104 176.285 176.300 -0.200 0.000 1.070 178 M CA 0.874 55.886 55.300 -0.481 0.000 1.137 178 M CB -0.186 32.017 32.600 -0.662 0.000 1.378 178 M HN 0.401 nan 8.290 nan 0.000 0.426 179 L N 0.570 121.684 121.223 -0.182 0.000 2.472 179 L HA 0.112 4.452 4.340 -0.001 0.000 0.260 179 L C 0.113 176.966 176.870 -0.029 0.000 1.209 179 L CA 0.644 55.378 54.840 -0.177 0.000 0.817 179 L CB 0.099 41.904 42.059 -0.423 0.000 1.106 179 L HN -0.002 nan 8.230 nan 0.000 0.479 180 D N -0.824 119.583 120.400 0.011 0.000 2.497 180 D HA 0.390 5.030 4.640 -0.001 0.000 0.243 180 D C -0.427 175.975 176.300 0.170 0.000 1.039 180 D CA -0.596 53.444 54.000 0.067 0.000 1.052 180 D CB 1.359 42.165 40.800 0.010 0.000 1.344 180 D HN 0.351 nan 8.370 nan 0.000 0.553 181 I N -1.053 119.549 120.570 0.053 0.000 2.948 181 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 181 I C -1.491 174.667 176.117 0.068 0.000 1.226 181 I CA -1.029 60.280 61.300 0.015 0.000 1.413 181 I CB 0.327 38.211 38.000 -0.194 0.000 1.352 181 I HN 0.201 nan 8.210 nan 0.000 0.597 182 P HA -0.137 nan 4.420 nan 0.000 0.221 182 P C 1.154 178.458 177.300 0.005 0.000 1.150 182 P CA 1.344 64.457 63.100 0.021 0.000 0.800 182 P CB 0.116 31.738 31.700 -0.131 0.000 0.787 183 Q N 0.160 119.944 119.800 -0.027 0.000 2.291 183 Q HA -0.056 4.283 4.340 -0.001 0.000 0.205 183 Q C 1.823 177.801 176.000 -0.036 0.000 0.970 183 Q CA 1.241 57.025 55.803 -0.031 0.000 0.876 183 Q CB -0.465 28.250 28.738 -0.038 0.000 0.935 183 Q HN 0.318 nan 8.270 nan 0.000 0.455 184 K N -0.329 120.051 120.400 -0.033 0.000 2.444 184 K HA 0.062 4.382 4.320 -0.001 0.000 0.193 184 K C -0.547 176.025 176.600 -0.047 0.000 1.024 184 K CA -0.249 56.008 56.287 -0.050 0.000 1.077 184 K CB 0.282 32.748 32.500 -0.058 0.000 0.833 184 K HN 0.052 nan 8.250 nan 0.000 0.517 185 L N 2.112 123.326 121.223 -0.016 0.000 2.540 185 L HA -0.086 4.254 4.340 -0.001 0.000 0.276 185 L C 1.531 178.319 176.870 -0.136 0.000 1.212 185 L CA 0.857 55.685 54.840 -0.021 0.000 0.893 185 L CB 0.343 42.429 42.059 0.045 0.000 1.138 185 L HN 0.113 nan 8.230 nan 0.000 0.491 186 E N 2.032 122.066 120.200 -0.277 0.000 2.204 186 E HA 0.020 4.370 4.350 -0.001 0.000 0.194 186 E C 0.727 177.027 176.600 -0.500 0.000 0.989 186 E CA 0.902 57.048 56.400 -0.422 0.000 0.824 186 E CB 0.347 29.706 29.700 -0.568 0.000 0.756 186 E HN 0.790 nan 8.360 nan 0.000 0.477 187 G N 0.727 109.160 108.800 -0.613 0.000 2.695 187 G HA2 0.436 4.395 3.960 -0.001 0.000 0.290 187 G HA3 0.436 4.395 3.960 -0.001 0.000 0.290 187 G C -3.015 171.894 174.900 0.015 0.000 1.410 187 G CA -1.228 43.704 45.100 -0.280 0.000 0.844 187 G HN -0.232 nan 8.290 nan 0.000 0.478 188 P HA 0.298 nan 4.420 nan 0.000 0.265 188 P C 0.969 178.385 177.300 0.195 0.000 1.193 188 P CA 1.755 64.921 63.100 0.111 0.000 0.765 188 P CB 1.040 32.785 31.700 0.074 0.000 0.823 189 G N 1.425 110.326 108.800 0.167 0.000 2.175 189 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.244 189 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.244 189 G C 0.507 175.467 174.900 0.099 0.000 0.982 189 G CA -0.257 44.916 45.100 0.121 0.000 0.641 189 G HN 0.479 nan 8.290 nan 0.000 0.527 190 Y N 0.665 120.967 120.300 0.003 0.000 2.466 190 Y HA 0.505 5.055 4.550 -0.001 0.000 0.272 190 Y C 2.629 178.515 175.900 -0.023 0.000 1.169 190 Y CA 1.095 59.184 58.100 -0.018 0.000 1.285 190 Y CB 0.154 38.598 38.460 -0.027 0.000 1.078 190 Y HN 0.402 nan 8.280 nan 0.000 0.523 191 A N -0.149 122.730 122.820 0.098 0.000 1.933 191 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 191 A C 1.987 179.515 177.584 -0.094 0.000 1.175 191 A CA 1.344 53.401 52.037 0.032 0.000 0.628 191 A CB -0.751 18.280 19.000 0.051 0.000 0.814 191 A HN 0.475 nan 8.150 nan 0.000 0.444 192 L N -1.169 119.989 121.223 -0.108 0.000 2.478 192 L HA -0.038 4.302 4.340 -0.001 0.000 0.223 192 L C 2.467 179.261 176.870 -0.128 0.000 1.140 192 L CA 0.455 55.210 54.840 -0.142 0.000 0.842 192 L CB -0.310 41.673 42.059 -0.126 0.000 0.953 192 L HN 0.354 nan 8.230 nan 0.000 0.452 193 R N -0.395 120.038 120.500 -0.111 0.000 2.240 193 R HA -0.011 4.329 4.340 -0.001 0.000 0.203 193 R C 0.792 177.069 176.300 -0.038 0.000 1.011 193 R CA 0.219 56.265 56.100 -0.089 0.000 1.007 193 R CB -0.152 30.078 30.300 -0.117 0.000 0.911 193 R HN 0.126 nan 8.270 nan 0.000 0.468 194 N N 1.364 120.048 118.700 -0.026 0.000 3.250 194 N HA 0.156 4.896 4.740 -0.001 0.000 0.307 194 N C -1.197 174.275 175.510 -0.063 0.000 1.355 194 N CA 0.073 53.108 53.050 -0.024 0.000 1.192 194 N CB -0.030 38.456 38.487 -0.002 0.000 1.478 194 N HN 0.093 nan 8.380 nan 0.000 0.543 195 I N 1.266 121.788 120.570 -0.081 0.000 2.439 195 I HA 0.226 4.396 4.170 -0.001 0.000 0.283 195 I C 0.264 176.306 176.117 -0.125 0.000 1.023 195 I CA -0.732 60.513 61.300 -0.093 0.000 1.100 195 I CB 1.594 39.524 38.000 -0.118 0.000 1.238 195 I HN 0.074 nan 8.210 nan 0.000 0.445 196 M N 5.387 124.850 119.600 -0.228 0.000 2.248 196 M HA -0.005 4.474 4.480 -0.001 0.000 0.343 196 M C 0.980 177.149 176.300 -0.218 0.000 1.243 196 M CA 0.396 55.500 55.300 -0.326 0.000 1.025 196 M CB 1.091 33.264 32.600 -0.713 0.000 1.759 196 M HN 0.520 nan 8.290 nan 0.000 0.452 197 V N 4.330 124.168 119.914 -0.127 0.000 2.278 197 V HA -0.363 3.757 4.120 -0.001 0.000 0.251 197 V C 1.871 177.933 176.094 -0.054 0.000 1.062 197 V CA 2.283 64.544 62.300 -0.065 0.000 1.038 197 V CB -0.961 30.853 31.823 -0.016 0.000 0.646 197 V HN 0.867 nan 8.190 nan 0.000 0.447 198 N N -0.636 118.018 118.700 -0.077 0.000 2.137 198 N HA -0.186 4.553 4.740 -0.001 0.000 0.190 198 N C 1.696 177.230 175.510 0.040 0.000 1.017 198 N CA 1.542 54.578 53.050 -0.024 0.000 0.859 198 N CB -0.502 37.973 38.487 -0.021 0.000 1.002 198 N HN 0.590 nan 8.380 nan 0.000 0.428 199 H N -0.183 118.845 119.070 -0.069 0.000 2.389 199 H HA 0.074 4.630 4.556 -0.001 0.000 0.299 199 H C 2.189 177.450 175.328 -0.111 0.000 1.081 199 H CA 0.456 56.432 56.048 -0.120 0.000 1.345 199 H CB -0.524 29.115 29.762 -0.204 0.000 1.393 199 H HN -0.009 nan 8.280 nan 0.000 0.520 200 V N 0.223 120.153 119.914 0.027 0.000 2.358 200 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 200 V C 2.628 178.734 176.094 0.020 0.000 1.047 200 V CA 1.279 63.575 62.300 -0.007 0.000 1.035 200 V CB -0.549 31.257 31.823 -0.029 0.000 0.658 200 V HN 0.198 nan 8.190 nan 0.000 0.452 201 V N 0.137 120.067 119.914 0.028 0.000 2.358 201 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 201 V C 2.676 178.801 176.094 0.050 0.000 1.047 201 V CA 1.836 64.158 62.300 0.037 0.000 1.035 201 V CB -1.031 30.812 31.823 0.035 0.000 0.658 201 V HN 0.551 nan 8.190 nan 0.000 0.452 202 A N 0.216 123.072 122.820 0.059 0.000 1.883 202 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 202 A C 2.416 180.044 177.584 0.075 0.000 1.186 202 A CA 2.246 54.322 52.037 0.066 0.000 0.624 202 A CB -0.868 18.177 19.000 0.075 0.000 0.822 202 A HN 0.577 nan 8.150 nan 0.000 0.444 203 A N -0.593 122.273 122.820 0.078 0.000 1.969 203 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 203 A C 2.147 179.806 177.584 0.125 0.000 1.169 203 A CA 2.179 54.292 52.037 0.127 0.000 0.635 203 A CB -1.042 18.037 19.000 0.132 0.000 0.810 203 A HN 0.808 nan 8.150 nan 0.000 0.445 204 T N -3.076 111.533 114.554 0.092 0.000 3.122 204 T HA 0.443 4.793 4.350 -0.001 0.000 0.250 204 T C 0.536 175.278 174.700 0.070 0.000 1.067 204 T CA 0.236 62.388 62.100 0.086 0.000 0.966 204 T CB -0.567 68.344 68.868 0.072 0.000 1.002 204 T HN 0.584 nan 8.240 nan 0.000 0.542 205 L N 0.468 121.731 121.223 0.067 0.000 3.843 205 L HA -0.282 4.058 4.340 -0.001 0.000 0.411 205 L C 0.691 177.588 176.870 0.046 0.000 1.205 205 L CA 0.637 55.510 54.840 0.055 0.000 0.945 205 L CB -2.063 40.029 42.059 0.054 0.000 1.929 205 L HN 0.488 nan 8.230 nan 0.000 0.934 206 K N -1.803 118.624 120.400 0.044 0.000 3.274 206 K HA -0.223 4.096 4.320 -0.001 0.000 0.300 206 K C 0.543 177.164 176.600 0.035 0.000 1.230 206 K CA 1.209 57.518 56.287 0.037 0.000 0.884 206 K CB -0.998 31.522 32.500 0.032 0.000 1.242 206 K HN 0.570 nan 8.250 nan 0.000 0.467 207 N N 1.561 120.285 118.700 0.041 0.000 2.416 207 N HA 0.027 4.767 4.740 -0.001 0.000 0.265 207 N C 0.658 176.191 175.510 0.037 0.000 1.195 207 N CA 0.855 53.929 53.050 0.041 0.000 0.943 207 N CB 0.941 39.457 38.487 0.048 0.000 1.115 207 N HN 0.079 nan 8.380 nan 0.000 0.481 208 T N 4.429 119.001 114.554 0.029 0.000 2.652 208 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 208 T C 1.921 176.636 174.700 0.024 0.000 1.039 208 T CA 1.192 63.305 62.100 0.021 0.000 1.153 208 T CB -0.070 68.803 68.868 0.007 0.000 0.863 208 T HN 0.486 nan 8.240 nan 0.000 0.428 209 L N 0.696 121.941 121.223 0.037 0.000 2.141 209 L HA -0.093 4.247 4.340 -0.001 0.000 0.209 209 L C 3.009 179.904 176.870 0.041 0.000 1.094 209 L CA 0.906 55.773 54.840 0.044 0.000 0.763 209 L CB -0.425 41.681 42.059 0.078 0.000 0.908 209 L HN 0.200 nan 8.230 nan 0.000 0.437 210 Q N -0.387 119.441 119.800 0.047 0.000 2.123 210 Q HA -0.106 4.234 4.340 -0.001 0.000 0.199 210 Q C 2.449 178.475 176.000 0.043 0.000 0.966 210 Q CA 1.568 57.403 55.803 0.052 0.000 0.845 210 Q CB -0.329 28.448 28.738 0.064 0.000 0.907 210 Q HN 0.521 nan 8.270 nan 0.000 0.439 211 A N 1.226 124.068 122.820 0.035 0.000 1.902 211 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 211 A C 2.348 179.937 177.584 0.008 0.000 1.181 211 A CA 1.873 53.924 52.037 0.024 0.000 0.623 211 A CB -0.673 18.341 19.000 0.023 0.000 0.818 211 A HN 0.353 nan 8.150 nan 0.000 0.443 212 A N -0.121 122.703 122.820 0.007 0.000 1.902 212 A HA 0.135 4.454 4.320 -0.001 0.000 0.217 212 A C 2.501 180.079 177.584 -0.010 0.000 1.181 212 A CA 2.183 54.216 52.037 -0.007 0.000 0.623 212 A CB -0.998 17.999 19.000 -0.006 0.000 0.818 212 A HN 1.032 nan 8.150 nan 0.000 0.443 213 A N -0.529 122.294 122.820 0.005 0.000 1.858 213 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 213 A C 2.136 179.722 177.584 0.003 0.000 1.190 213 A CA 1.740 53.781 52.037 0.007 0.000 0.617 213 A CB -0.695 18.321 19.000 0.026 0.000 0.827 213 A HN 0.668 nan 8.150 nan 0.000 0.443 214 L N -0.048 121.182 121.223 0.012 0.000 2.017 214 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 214 L C 2.615 179.465 176.870 -0.032 0.000 1.073 214 L CA 2.635 57.476 54.840 0.001 0.000 0.745 214 L CB -0.945 41.120 42.059 0.011 0.000 0.894 214 L HN 0.365 nan 8.230 nan 0.000 0.432 215 S N -1.671 114.008 115.700 -0.035 0.000 2.370 215 S HA -0.215 4.255 4.470 -0.001 0.000 0.226 215 S C 1.888 176.447 174.600 -0.068 0.000 1.033 215 S CA 2.018 60.185 58.200 -0.055 0.000 1.011 215 S CB -0.444 62.727 63.200 -0.048 0.000 0.852 215 S HN 0.686 nan 8.310 nan 0.000 0.457 216 T N 2.127 116.644 114.554 -0.062 0.000 2.777 216 T HA 0.074 4.424 4.350 -0.001 0.000 0.266 216 T C 1.743 176.403 174.700 -0.067 0.000 1.040 216 T CA 1.371 63.424 62.100 -0.079 0.000 1.141 216 T CB -0.353 68.472 68.868 -0.071 0.000 0.868 216 T HN 0.385 nan 8.240 nan 0.000 0.444 217 I N 0.894 121.438 120.570 -0.044 0.000 2.163 217 I HA -0.172 3.998 4.170 -0.001 0.000 0.243 217 I C 2.276 178.364 176.117 -0.050 0.000 1.085 217 I CA 1.319 62.598 61.300 -0.036 0.000 1.347 217 I CB -0.433 37.555 38.000 -0.020 0.000 1.044 217 I HN 0.185 nan 8.210 nan 0.000 0.408 218 L N -0.106 121.077 121.223 -0.067 0.000 2.017 218 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 218 L C 2.702 179.516 176.870 -0.093 0.000 1.073 218 L CA 1.298 56.087 54.840 -0.087 0.000 0.745 218 L CB -0.715 41.281 42.059 -0.104 0.000 0.894 218 L HN 0.248 nan 8.230 nan 0.000 0.432 219 E N -0.041 120.098 120.200 -0.101 0.000 2.031 219 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 219 E C 2.278 178.810 176.600 -0.114 0.000 0.994 219 E CA 1.131 57.455 56.400 -0.126 0.000 0.800 219 E CB -0.176 29.440 29.700 -0.140 0.000 0.752 219 E HN 0.483 nan 8.360 nan 0.000 0.447 220 Q N -0.077 119.677 119.800 -0.077 0.000 2.224 220 Q HA -0.047 4.293 4.340 -0.001 0.000 0.203 220 Q C 2.161 178.241 176.000 0.133 0.000 0.970 220 Q CA 1.008 56.811 55.803 -0.000 0.000 0.865 220 Q CB -0.445 28.316 28.738 0.037 0.000 0.922 220 Q HN 0.254 nan 8.270 nan 0.000 0.445 221 T N 1.361 115.957 114.554 0.070 0.000 2.777 221 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 221 T C 1.892 176.639 174.700 0.078 0.000 1.040 221 T CA 1.310 63.463 62.100 0.088 0.000 1.141 221 T CB -0.195 68.660 68.868 -0.021 0.000 0.868 221 T HN 0.403 nan 8.240 nan 0.000 0.444 222 A N 1.991 124.790 122.820 -0.035 0.000 1.940 222 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 222 A C 2.252 179.755 177.584 -0.135 0.000 1.176 222 A CA 1.402 53.376 52.037 -0.106 0.000 0.631 222 A CB -0.591 18.287 19.000 -0.204 0.000 0.814 222 A HN 0.316 nan 8.150 nan 0.000 0.446 223 M N -1.458 118.045 119.600 -0.162 0.000 2.213 223 M HA -0.070 4.410 4.480 -0.001 0.000 0.263 223 M C 1.855 177.944 176.300 -0.351 0.000 1.062 223 M CA 1.149 56.253 55.300 -0.327 0.000 1.105 223 M CB -1.538 30.735 32.600 -0.545 0.000 1.385 223 M HN 0.462 nan 8.290 nan 0.000 0.417 224 F N 0.630 120.482 119.950 -0.163 0.000 2.146 224 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 224 F C 2.565 178.326 175.800 -0.064 0.000 1.096 224 F CA 1.414 59.360 58.000 -0.090 0.000 1.275 224 F CB -0.701 38.271 39.000 -0.046 0.000 1.008 224 F HN 0.262 nan 8.300 nan 0.000 0.480 225 E N 0.152 120.419 120.200 0.112 0.000 2.153 225 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 225 E C 2.058 178.668 176.600 0.017 0.000 0.988 225 E CA 1.150 57.584 56.400 0.057 0.000 0.811 225 E CB -0.148 29.572 29.700 0.033 0.000 0.746 225 E HN 0.370 nan 8.360 nan 0.000 0.466 226 M N -1.222 118.351 119.600 -0.045 0.000 2.557 226 M HA 0.049 4.529 4.480 -0.001 0.000 0.259 226 M C 1.422 177.701 176.300 -0.036 0.000 1.086 226 M CA 1.003 56.275 55.300 -0.047 0.000 1.096 226 M CB 0.577 33.099 32.600 -0.130 0.000 1.424 226 M HN 0.361 nan 8.290 nan 0.000 0.488 227 G N 0.022 108.788 108.800 -0.056 0.000 2.176 227 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.253 227 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.253 227 G C 0.461 175.304 174.900 -0.096 0.000 0.979 227 G CA 0.460 45.534 45.100 -0.044 0.000 0.641 227 G HN 0.381 nan 8.290 nan 0.000 0.530 228 D N 0.496 120.779 120.400 -0.194 0.000 2.178 228 D HA 0.200 4.839 4.640 -0.001 0.000 0.202 228 D C 2.289 178.411 176.300 -0.296 0.000 0.974 228 D CA 1.404 55.267 54.000 -0.227 0.000 0.841 228 D CB -0.266 40.344 40.800 -0.317 0.000 0.953 228 D HN 0.792 nan 8.370 nan 0.000 0.478 229 A N 0.613 123.084 122.820 -0.582 0.000 2.840 229 A HA 0.348 4.668 4.320 -0.001 0.000 0.269 229 A C -0.006 177.391 177.584 -0.312 0.000 1.439 229 A CA -0.195 51.464 52.037 -0.630 0.000 1.083 229 A CB -0.132 17.916 19.000 -1.588 0.000 1.019 229 A HN -0.051 nan 8.150 nan 0.000 0.607 230 V N -0.442 119.438 119.914 -0.056 0.000 2.555 230 V HA 0.708 4.828 4.120 -0.001 0.000 0.302 230 V C 1.133 177.299 176.094 0.120 0.000 1.038 230 V CA 0.384 62.717 62.300 0.056 0.000 0.887 230 V CB 0.750 32.604 31.823 0.052 0.000 0.991 230 V HN 1.158 nan 8.190 nan 0.000 0.434 231 G N 4.562 113.442 108.800 0.133 0.000 2.557 231 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.292 231 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.292 231 G C 1.185 176.149 174.900 0.107 0.000 1.162 231 G CA 0.461 45.630 45.100 0.114 0.000 0.964 231 G HN 1.585 nan 8.290 nan 0.000 0.541 232 A N -0.833 121.999 122.820 0.020 0.000 2.024 232 A HA 0.352 4.672 4.320 -0.001 0.000 0.220 232 A C 2.105 179.562 177.584 -0.211 0.000 1.164 232 A CA 2.375 54.329 52.037 -0.138 0.000 0.643 232 A CB -0.346 18.465 19.000 -0.315 0.000 0.806 232 A HN 0.830 nan 8.150 nan 0.000 0.451 233 F N -1.246 118.774 119.950 0.117 0.000 2.695 233 F HA 0.155 4.681 4.527 -0.000 0.000 0.303 233 F C 1.978 177.882 175.800 0.174 0.000 1.091 233 F CA 0.340 58.433 58.000 0.155 0.000 1.300 233 F CB 0.267 39.396 39.000 0.216 0.000 1.071 233 F HN 0.311 nan 8.300 nan 0.000 0.578 234 E N 1.188 121.540 120.200 0.253 0.000 2.058 234 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 234 E C 2.411 179.080 176.600 0.115 0.000 0.997 234 E CA 1.376 57.902 56.400 0.210 0.000 0.801 234 E CB 0.006 29.922 29.700 0.359 0.000 0.746 234 E HN 0.318 nan 8.360 nan 0.000 0.450 235 R N 0.145 120.568 120.500 -0.129 0.000 2.092 235 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 235 R C 2.489 178.724 176.300 -0.110 0.000 1.119 235 R CA 1.545 57.378 56.100 -0.445 0.000 0.970 235 R CB -0.253 29.577 30.300 -0.784 0.000 0.864 235 R HN 0.275 nan 8.270 nan 0.000 0.440 236 M N -0.041 119.572 119.600 0.022 0.000 2.082 236 M HA -0.248 4.231 4.480 -0.001 0.000 0.258 236 M C 1.776 178.114 176.300 0.064 0.000 1.069 236 M CA 1.814 57.154 55.300 0.067 0.000 1.102 236 M CB -0.219 32.469 32.600 0.148 0.000 1.336 236 M HN 0.330 nan 8.290 nan 0.000 0.404 237 H N -0.165 118.995 119.070 0.149 0.000 2.389 237 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 237 H C 2.139 177.523 175.328 0.093 0.000 1.081 237 H CA 1.687 57.783 56.048 0.080 0.000 1.345 237 H CB -0.248 29.473 29.762 -0.069 0.000 1.393 237 H HN 0.437 nan 8.280 nan 0.000 0.520 238 L N 0.203 121.557 121.223 0.217 0.000 2.072 238 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 238 L C 2.557 179.512 176.870 0.142 0.000 1.079 238 L CA 0.505 55.465 54.840 0.199 0.000 0.752 238 L CB -0.270 41.902 42.059 0.188 0.000 0.906 238 L HN 0.144 nan 8.230 nan 0.000 0.436 239 L N -0.597 120.707 121.223 0.136 0.000 2.083 239 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 239 L C 2.646 179.678 176.870 0.270 0.000 1.083 239 L CA 1.234 56.211 54.840 0.229 0.000 0.752 239 L CB -1.095 41.083 42.059 0.199 0.000 0.899 239 L HN 0.308 nan 8.230 nan 0.000 0.433 240 G N 0.451 109.379 108.800 0.214 0.000 2.446 240 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.217 240 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.217 240 G C 1.566 176.489 174.900 0.038 0.000 1.168 240 G CA 0.958 46.172 45.100 0.189 0.000 0.771 240 G HN 0.250 nan 8.290 nan 0.000 0.551 241 L N 1.513 122.740 121.223 0.007 0.000 2.012 241 L HA 0.058 4.398 4.340 -0.001 0.000 0.210 241 L C 3.041 179.908 176.870 -0.006 0.000 1.073 241 L CA 2.410 57.245 54.840 -0.010 0.000 0.748 241 L CB -0.921 41.157 42.059 0.033 0.000 0.891 241 L HN 0.253 nan 8.230 nan 0.000 0.431 242 A N -1.199 121.625 122.820 0.005 0.000 1.851 242 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 242 A C 2.174 179.637 177.584 -0.202 0.000 1.195 242 A CA 2.235 54.206 52.037 -0.111 0.000 0.622 242 A CB -1.294 17.619 19.000 -0.145 0.000 0.831 242 A HN 0.587 nan 8.150 nan 0.000 0.444 243 Y N -1.051 119.248 120.300 -0.002 0.000 2.286 243 Y HA -0.064 4.486 4.550 -0.001 0.000 0.293 243 Y C 2.712 178.579 175.900 -0.054 0.000 1.124 243 Y CA 1.601 59.675 58.100 -0.043 0.000 1.178 243 Y CB -0.099 38.326 38.460 -0.059 0.000 1.010 243 Y HN 0.418 nan 8.280 nan 0.000 0.536 244 Q N -0.868 118.992 119.800 0.100 0.000 2.212 244 Q HA 0.000 4.340 4.340 -0.001 0.000 0.199 244 Q C 1.957 177.951 176.000 -0.011 0.000 0.950 244 Q CA 1.152 56.972 55.803 0.029 0.000 0.863 244 Q CB -0.009 28.750 28.738 0.034 0.000 0.944 244 Q HN 0.503 nan 8.270 nan 0.000 0.465 245 G N -0.915 107.871 108.800 -0.022 0.000 2.848 245 G HA2 0.126 4.085 3.960 -0.001 0.000 0.213 245 G HA3 0.126 4.085 3.960 -0.001 0.000 0.213 245 G C 0.929 175.816 174.900 -0.020 0.000 1.101 245 G CA -0.199 44.884 45.100 -0.028 0.000 0.778 245 G HN 0.147 nan 8.290 nan 0.000 0.536 246 M N 0.664 120.244 119.600 -0.033 0.000 2.405 246 M HA 0.232 4.711 4.480 -0.001 0.000 0.292 246 M C 0.727 177.006 176.300 -0.036 0.000 1.111 246 M CA -0.285 54.995 55.300 -0.033 0.000 0.979 246 M CB 0.407 32.977 32.600 -0.050 0.000 1.426 246 M HN 0.148 nan 8.290 nan 0.000 0.509 247 N N 2.364 121.044 118.700 -0.034 0.000 2.714 247 N HA -0.162 4.578 4.740 -0.001 0.000 0.252 247 N C -0.424 175.035 175.510 -0.085 0.000 1.014 247 N CA 0.712 53.741 53.050 -0.035 0.000 0.735 247 N CB -0.523 37.974 38.487 0.017 0.000 0.924 247 N HN 0.512 nan 8.380 nan 0.000 0.540 248 A N 0.794 123.496 122.820 -0.196 0.000 2.511 248 A HA 0.339 4.659 4.320 -0.001 0.000 0.242 248 A C 1.048 178.505 177.584 -0.212 0.000 1.069 248 A CA 0.642 52.488 52.037 -0.318 0.000 0.763 248 A CB 0.185 18.662 19.000 -0.872 0.000 1.001 248 A HN 0.574 nan 8.150 nan 0.000 0.498 249 D N 0.213 120.596 120.400 -0.028 0.000 3.077 249 D HA -0.204 4.435 4.640 -0.001 0.000 0.217 249 D C 0.496 176.641 176.300 -0.259 0.000 1.162 249 D CA 1.832 55.860 54.000 0.046 0.000 0.943 249 D CB -1.402 39.473 40.800 0.125 0.000 1.122 249 D HN 0.876 nan 8.370 nan 0.000 0.413 250 N N -1.648 116.704 118.700 -0.580 0.000 2.708 250 N HA -0.249 4.490 4.740 -0.001 0.000 0.251 250 N C 0.919 176.297 175.510 -0.220 0.000 1.123 250 N CA 0.995 53.660 53.050 -0.642 0.000 0.739 250 N CB -1.005 36.777 38.487 -1.174 0.000 1.113 250 N HN 0.415 nan 8.380 nan 0.000 0.561 251 L N -0.335 120.812 121.223 -0.128 0.000 1.994 251 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 251 L C 2.016 178.855 176.870 -0.053 0.000 1.071 251 L CA 1.811 56.600 54.840 -0.084 0.000 0.745 251 L CB -0.849 41.145 42.059 -0.108 0.000 0.892 251 L HN 0.140 nan 8.230 nan 0.000 0.431 252 V N -0.385 119.508 119.914 -0.034 0.000 2.252 252 V HA -0.371 3.749 4.120 -0.001 0.000 0.249 252 V C 2.373 178.462 176.094 -0.007 0.000 1.056 252 V CA 2.477 64.760 62.300 -0.027 0.000 1.022 252 V CB -0.934 30.880 31.823 -0.015 0.000 0.641 252 V HN 0.532 nan 8.190 nan 0.000 0.445 253 F N 1.008 120.887 119.950 -0.118 0.000 2.102 253 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 253 F C 2.238 177.983 175.800 -0.091 0.000 1.105 253 F CA 2.113 60.050 58.000 -0.105 0.000 1.239 253 F CB -0.209 38.706 39.000 -0.141 0.000 0.991 253 F HN 0.199 nan 8.300 nan 0.000 0.474 254 D N 0.233 120.712 120.400 0.133 0.000 2.178 254 D HA -0.109 4.531 4.640 -0.001 0.000 0.202 254 D C 2.337 178.632 176.300 -0.009 0.000 0.974 254 D CA 1.112 55.151 54.000 0.066 0.000 0.841 254 D CB -0.309 40.511 40.800 0.033 0.000 0.953 254 D HN 0.317 nan 8.370 nan 0.000 0.478 255 L N -0.037 121.169 121.223 -0.029 0.000 2.093 255 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 255 L C 2.435 179.267 176.870 -0.063 0.000 1.085 255 L CA 0.489 55.309 54.840 -0.033 0.000 0.755 255 L CB -0.292 41.751 42.059 -0.027 0.000 0.904 255 L HN -0.069 nan 8.230 nan 0.000 0.435 256 V N 0.027 119.870 119.914 -0.119 0.000 2.358 256 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 256 V C 2.574 178.568 176.094 -0.166 0.000 1.047 256 V CA 1.769 63.974 62.300 -0.159 0.000 1.035 256 V CB -0.493 31.187 31.823 -0.238 0.000 0.658 256 V HN 0.416 nan 8.190 nan 0.000 0.452 257 K N 0.553 120.834 120.400 -0.199 0.000 2.032 257 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 257 K C 2.094 178.657 176.600 -0.062 0.000 1.048 257 K CA 1.728 57.932 56.287 -0.137 0.000 0.927 257 K CB -0.369 32.090 32.500 -0.068 0.000 0.712 257 K HN 0.431 nan 8.250 nan 0.000 0.441 258 A N 0.626 123.423 122.820 -0.039 0.000 2.121 258 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 258 A C 1.318 178.892 177.584 -0.017 0.000 1.154 258 A CA 1.242 53.270 52.037 -0.016 0.000 0.679 258 A CB -0.143 18.857 19.000 -0.001 0.000 0.795 258 A HN 0.406 nan 8.150 nan 0.000 0.458 259 N N -1.397 117.286 118.700 -0.028 0.000 2.159 259 N HA 0.038 4.778 4.740 -0.001 0.000 0.217 259 N C 1.523 177.018 175.510 -0.025 0.000 1.223 259 N CA 0.734 53.774 53.050 -0.017 0.000 0.896 259 N CB 0.560 39.043 38.487 -0.007 0.000 1.064 259 N HN 0.406 nan 8.380 nan 0.000 0.518 260 G N 1.557 110.330 108.800 -0.044 0.000 2.421 260 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 260 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 260 G C 1.752 176.633 174.900 -0.032 0.000 1.143 260 G CA 0.642 45.712 45.100 -0.049 0.000 0.784 260 G HN 0.080 nan 8.290 nan 0.000 0.541 261 K N 0.364 120.750 120.400 -0.025 0.000 2.116 261 K HA 0.068 4.388 4.320 -0.001 0.000 0.203 261 K C 1.556 178.150 176.600 -0.009 0.000 1.052 261 K CA 0.944 57.222 56.287 -0.016 0.000 0.952 261 K CB 0.087 32.580 32.500 -0.011 0.000 0.729 261 K HN 0.396 nan 8.250 nan 0.000 0.446 262 E N -0.630 119.566 120.200 -0.007 0.000 2.702 262 E HA 0.145 4.495 4.350 -0.001 0.000 0.225 262 E C 0.386 176.987 176.600 0.001 0.000 0.942 262 E CA -0.276 56.123 56.400 -0.002 0.000 1.210 262 E CB 1.166 30.866 29.700 0.000 0.000 1.143 262 E HN 0.159 nan 8.360 nan 0.000 0.544 263 G N 0.847 109.647 108.800 0.000 0.000 2.588 263 G HA2 0.434 4.394 3.960 -0.001 0.000 0.281 263 G HA3 0.434 4.394 3.960 -0.001 0.000 0.281 263 G C 0.183 175.090 174.900 0.012 0.000 1.236 263 G CA 0.121 45.225 45.100 0.007 0.000 0.969 263 G HN 0.075 nan 8.290 nan 0.000 0.504 264 T N -4.095 110.473 114.554 0.023 0.000 2.716 264 T HA 0.391 4.740 4.350 -0.001 0.000 0.286 264 T C 1.191 175.923 174.700 0.054 0.000 1.052 264 T CA -0.091 62.028 62.100 0.032 0.000 1.024 264 T CB 1.149 70.033 68.868 0.027 0.000 1.349 264 T HN 0.230 nan 8.240 nan 0.000 0.525 265 V N 1.170 121.128 119.914 0.074 0.000 2.287 265 V HA -0.040 4.079 4.120 -0.001 0.000 0.248 265 V C 2.962 179.128 176.094 0.119 0.000 1.053 265 V CA 2.656 65.032 62.300 0.126 0.000 1.027 265 V CB -1.558 30.357 31.823 0.153 0.000 0.646 265 V HN 1.106 nan 8.190 nan 0.000 0.447 266 G N 0.254 109.099 108.800 0.076 0.000 2.469 266 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.219 266 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.219 266 G C 1.849 176.777 174.900 0.048 0.000 1.150 266 G CA 1.561 46.692 45.100 0.052 0.000 0.763 266 G HN 0.662 nan 8.290 nan 0.000 0.561 267 S N 0.159 115.887 115.700 0.047 0.000 2.371 267 S HA -0.053 4.417 4.470 -0.001 0.000 0.224 267 S C 2.288 176.919 174.600 0.051 0.000 1.029 267 S CA 1.214 59.438 58.200 0.040 0.000 0.978 267 S CB -0.463 62.754 63.200 0.029 0.000 0.833 267 S HN 0.115 nan 8.310 nan 0.000 0.466 268 V N 2.588 122.544 119.914 0.071 0.000 2.287 268 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 268 V C 2.477 178.645 176.094 0.124 0.000 1.053 268 V CA 2.021 64.378 62.300 0.095 0.000 1.027 268 V CB -0.881 31.011 31.823 0.115 0.000 0.646 268 V HN 0.470 nan 8.190 nan 0.000 0.447 269 I N 0.442 121.088 120.570 0.127 0.000 2.118 269 I HA -0.336 3.834 4.170 -0.001 0.000 0.241 269 I C 2.668 178.809 176.117 0.041 0.000 1.070 269 I CA 1.852 63.181 61.300 0.049 0.000 1.327 269 I CB -0.615 37.340 38.000 -0.075 0.000 1.034 269 I HN 0.319 nan 8.210 nan 0.000 0.405 270 A N 0.193 123.035 122.820 0.036 0.000 1.902 270 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 270 A C 1.956 179.560 177.584 0.033 0.000 1.181 270 A CA 2.150 54.203 52.037 0.027 0.000 0.623 270 A CB -0.622 18.394 19.000 0.026 0.000 0.818 270 A HN 0.367 nan 8.150 nan 0.000 0.443 271 D N -0.233 120.193 120.400 0.043 0.000 2.117 271 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 271 D C 1.908 178.243 176.300 0.059 0.000 0.987 271 D CA 0.851 54.877 54.000 0.044 0.000 0.829 271 D CB -0.358 40.465 40.800 0.039 0.000 0.961 271 D HN 0.288 nan 8.370 nan 0.000 0.460 272 L N 0.949 122.220 121.223 0.081 0.000 2.017 272 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 272 L C 2.228 179.181 176.870 0.138 0.000 1.073 272 L CA 1.304 56.211 54.840 0.113 0.000 0.745 272 L CB -0.711 41.432 42.059 0.140 0.000 0.894 272 L HN -0.061 nan 8.230 nan 0.000 0.432 273 V N 0.476 120.447 119.914 0.096 0.000 2.287 273 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 273 V C 2.571 178.645 176.094 -0.033 0.000 1.053 273 V CA 1.939 64.255 62.300 0.027 0.000 1.027 273 V CB -0.566 31.209 31.823 -0.080 0.000 0.646 273 V HN 0.474 nan 8.190 nan 0.000 0.447 274 E N -0.126 120.071 120.200 -0.006 0.000 2.058 274 E HA -0.303 4.047 4.350 -0.001 0.000 0.194 274 E C 2.422 179.045 176.600 0.039 0.000 0.997 274 E CA 1.594 57.997 56.400 0.004 0.000 0.801 274 E CB -0.230 29.482 29.700 0.020 0.000 0.746 274 E HN 0.333 nan 8.360 nan 0.000 0.450 275 R N 1.148 121.697 120.500 0.081 0.000 2.081 275 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 275 R C 1.944 178.358 176.300 0.189 0.000 1.131 275 R CA 1.721 57.900 56.100 0.133 0.000 0.960 275 R CB -0.719 29.662 30.300 0.136 0.000 0.856 275 R HN 0.147 nan 8.270 nan 0.000 0.436 276 A N 1.601 124.539 122.820 0.196 0.000 1.930 276 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 276 A C 2.064 179.624 177.584 -0.039 0.000 1.175 276 A CA 1.420 53.506 52.037 0.081 0.000 0.627 276 A CB -0.748 18.356 19.000 0.172 0.000 0.815 276 A HN 0.427 nan 8.150 nan 0.000 0.443 277 L N 0.466 121.665 121.223 -0.041 0.000 2.027 277 L HA -0.168 4.172 4.340 -0.001 0.000 0.206 277 L C 2.103 178.968 176.870 -0.009 0.000 1.074 277 L CA 2.991 57.799 54.840 -0.054 0.000 0.745 277 L CB -1.417 40.607 42.059 -0.058 0.000 0.898 277 L HN 0.679 nan 8.230 nan 0.000 0.433 278 E N -0.128 120.085 120.200 0.022 0.000 2.085 278 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 278 E C 1.310 177.935 176.600 0.041 0.000 0.994 278 E CA 1.850 58.273 56.400 0.038 0.000 0.801 278 E CB -0.078 29.654 29.700 0.053 0.000 0.743 278 E HN 0.532 nan 8.360 nan 0.000 0.453 279 D N -0.789 119.641 120.400 0.050 0.000 2.349 279 D HA 0.067 4.707 4.640 -0.001 0.000 0.224 279 D C 1.049 177.340 176.300 -0.015 0.000 1.029 279 D CA 0.998 55.025 54.000 0.046 0.000 0.879 279 D CB 0.357 41.228 40.800 0.119 0.000 0.906 279 D HN 0.445 nan 8.370 nan 0.000 0.528 280 G N 0.226 109.004 108.800 -0.036 0.000 2.143 280 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.248 280 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.248 280 G C 1.237 176.079 174.900 -0.096 0.000 0.991 280 G CA 0.504 45.575 45.100 -0.049 0.000 0.689 280 G HN 0.324 nan 8.290 nan 0.000 0.522 281 V N 0.544 120.353 119.914 -0.174 0.000 2.453 281 V HA 0.172 4.292 4.120 -0.001 0.000 0.247 281 V C 1.722 177.729 176.094 -0.144 0.000 1.048 281 V CA 2.048 64.213 62.300 -0.225 0.000 1.049 281 V CB -0.417 31.114 31.823 -0.487 0.000 0.672 281 V HN 0.806 nan 8.190 nan 0.000 0.457 282 I N -1.081 119.397 120.570 -0.153 0.000 3.067 282 I HA 0.716 4.886 4.170 -0.001 0.000 0.312 282 I C -0.705 175.368 176.117 -0.073 0.000 1.073 282 I CA -0.928 60.268 61.300 -0.173 0.000 1.016 282 I CB 2.293 40.077 38.000 -0.359 0.000 1.227 282 I HN 0.160 nan 8.210 nan 0.000 0.456 283 K N 2.034 122.434 120.400 -0.000 0.000 2.579 283 K HA 0.498 4.817 4.320 -0.001 0.000 0.284 283 K C -1.793 174.866 176.600 0.098 0.000 0.990 283 K CA -0.887 55.444 56.287 0.073 0.000 0.880 283 K CB 2.074 34.577 32.500 0.006 0.000 1.488 283 K HN 0.456 nan 8.250 nan 0.000 0.425 284 V N 2.235 122.158 119.914 0.015 0.000 2.485 284 V HA -0.028 4.091 4.120 -0.001 0.000 0.287 284 V C 1.485 177.487 176.094 -0.152 0.000 1.022 284 V CA 0.480 62.651 62.300 -0.215 0.000 1.067 284 V CB 0.647 32.323 31.823 -0.246 0.000 0.967 284 V HN 1.006 nan 8.190 nan 0.000 0.479 285 E N 4.527 124.624 120.200 -0.171 0.000 2.166 285 E HA 0.102 4.452 4.350 -0.001 0.000 0.192 285 E C 0.789 177.326 176.600 -0.105 0.000 0.967 285 E CA 0.370 56.704 56.400 -0.110 0.000 0.840 285 E CB 0.454 30.099 29.700 -0.093 0.000 0.795 285 E HN 0.648 nan 8.360 nan 0.000 0.470 286 K N 0.168 120.487 120.400 -0.135 0.000 2.562 286 K HA 0.166 4.485 4.320 -0.001 0.000 0.267 286 K C -1.665 174.867 176.600 -0.114 0.000 0.938 286 K CA -0.665 55.565 56.287 -0.095 0.000 0.840 286 K CB 1.755 34.220 32.500 -0.059 0.000 1.390 286 K HN -0.133 nan 8.250 nan 0.000 0.428 287 E N 4.129 124.284 120.200 -0.075 0.000 2.151 287 E HA 0.287 4.637 4.350 -0.001 0.000 0.275 287 E C -0.112 176.485 176.600 -0.005 0.000 0.936 287 E CA -0.494 55.871 56.400 -0.059 0.000 0.777 287 E CB 1.742 31.407 29.700 -0.059 0.000 1.108 287 E HN 0.465 nan 8.360 nan 0.000 0.401 288 L N 0.687 121.940 121.223 0.050 0.000 3.011 288 L HA 0.323 4.663 4.340 -0.001 0.000 0.185 288 L C 0.676 177.577 176.870 0.052 0.000 1.457 288 L CA -0.595 54.282 54.840 0.062 0.000 1.482 288 L CB 0.298 42.420 42.059 0.104 0.000 2.432 288 L HN 0.341 nan 8.230 nan 0.000 0.546 289 T N 0.603 115.184 114.554 0.044 0.000 2.727 289 T HA 0.058 4.408 4.350 -0.001 0.000 0.295 289 T C -0.431 174.311 174.700 0.070 0.000 0.915 289 T CA -0.182 61.940 62.100 0.037 0.000 1.066 289 T CB -0.068 68.809 68.868 0.014 0.000 0.891 289 T HN 0.505 nan 8.240 nan 0.000 0.516 290 D N 1.778 122.212 120.400 0.057 0.000 2.737 290 D HA -0.216 4.423 4.640 -0.001 0.000 0.233 290 D C -0.551 175.828 176.300 0.132 0.000 1.155 290 D CA 1.169 55.208 54.000 0.065 0.000 0.667 290 D CB -1.124 39.708 40.800 0.054 0.000 1.060 290 D HN 0.738 nan 8.370 nan 0.000 0.427 291 Y N -0.307 119.972 120.300 -0.035 0.000 2.358 291 Y HA 0.300 4.850 4.550 -0.001 0.000 0.324 291 Y C -0.877 174.967 175.900 -0.094 0.000 1.123 291 Y CA -0.941 57.136 58.100 -0.039 0.000 1.067 291 Y CB 1.156 39.605 38.460 -0.018 0.000 1.230 291 Y HN -0.278 nan 8.280 nan 0.000 0.429 292 K N 5.205 125.295 120.400 -0.517 0.000 2.211 292 K HA 0.565 4.884 4.320 -0.001 0.000 0.275 292 K C -1.110 175.022 176.600 -0.779 0.000 1.024 292 K CA -0.830 55.113 56.287 -0.574 0.000 0.887 292 K CB 1.721 33.815 32.500 -0.676 0.000 1.084 292 K HN 0.378 nan 8.250 nan 0.000 0.463 293 V N 4.820 124.467 119.914 -0.445 0.000 2.385 293 V HA 0.157 4.277 4.120 -0.001 0.000 0.269 293 V C -0.491 175.351 176.094 -0.420 0.000 1.043 293 V CA -0.652 61.485 62.300 -0.273 0.000 0.906 293 V CB -0.333 31.451 31.823 -0.064 0.000 0.995 293 V HN 0.552 nan 8.190 nan 0.000 0.467 294 Y N 2.723 122.909 120.300 -0.191 0.000 2.307 294 Y HA 0.665 5.215 4.550 -0.000 0.000 0.324 294 Y C 0.975 176.734 175.900 -0.234 0.000 1.238 294 Y CA 0.208 58.168 58.100 -0.233 0.000 1.280 294 Y CB 1.493 39.757 38.460 -0.326 0.000 1.248 294 Y HN 0.717 nan 8.280 nan 0.000 0.508 295 G N -0.196 108.568 108.800 -0.059 0.000 2.630 295 G HA2 0.560 4.520 3.960 -0.001 0.000 0.296 295 G HA3 0.560 4.520 3.960 -0.001 0.000 0.296 295 G C -1.454 173.364 174.900 -0.137 0.000 1.285 295 G CA -0.761 44.275 45.100 -0.108 0.000 0.958 295 G HN 0.517 nan 8.290 nan 0.000 0.479 296 T N -1.082 113.399 114.554 -0.122 0.000 2.956 296 T HA 0.397 4.747 4.350 -0.001 0.000 0.312 296 T C -0.723 173.949 174.700 -0.046 0.000 1.151 296 T CA -0.624 61.417 62.100 -0.100 0.000 1.024 296 T CB 1.687 70.483 68.868 -0.119 0.000 1.140 296 T HN 0.384 nan 8.240 nan 0.000 0.473 297 D N 2.341 122.722 120.400 -0.031 0.000 2.340 297 D HA 0.127 4.766 4.640 -0.001 0.000 0.217 297 D C -0.250 176.052 176.300 0.004 0.000 1.081 297 D CA 0.016 54.008 54.000 -0.013 0.000 0.842 297 D CB 0.600 41.392 40.800 -0.013 0.000 0.934 297 D HN 0.456 nan 8.370 nan 0.000 0.511 298 D N 0.858 121.267 120.400 0.015 0.000 2.472 298 D HA 0.126 4.766 4.640 -0.001 0.000 0.248 298 D C 1.167 177.520 176.300 0.089 0.000 1.271 298 D CA -0.384 53.638 54.000 0.036 0.000 0.888 298 D CB 0.538 41.348 40.800 0.015 0.000 1.337 298 D HN -0.119 nan 8.370 nan 0.000 0.526 299 L N 1.648 122.946 121.223 0.125 0.000 2.043 299 L HA -0.177 4.163 4.340 -0.001 0.000 0.212 299 L C 2.495 179.495 176.870 0.216 0.000 1.075 299 L CA 1.808 56.792 54.840 0.240 0.000 0.752 299 L CB -0.237 41.985 42.059 0.272 0.000 0.891 299 L HN 0.423 nan 8.230 nan 0.000 0.432 300 A N -0.806 122.098 122.820 0.139 0.000 1.940 300 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 300 A C 2.220 179.821 177.584 0.028 0.000 1.176 300 A CA 2.188 54.270 52.037 0.076 0.000 0.631 300 A CB -0.470 18.559 19.000 0.047 0.000 0.814 300 A HN 0.388 nan 8.150 nan 0.000 0.446 301 M N -1.098 118.521 119.600 0.033 0.000 2.200 301 M HA -0.020 4.459 4.480 -0.001 0.000 0.265 301 M C 1.884 178.167 176.300 -0.028 0.000 1.066 301 M CA 1.248 56.538 55.300 -0.016 0.000 1.127 301 M CB -0.536 32.032 32.600 -0.054 0.000 1.379 301 M HN 0.702 nan 8.290 nan 0.000 0.420 302 W N 0.677 121.891 121.300 -0.144 0.000 2.335 302 W HA -0.304 4.356 4.660 -0.000 0.000 0.311 302 W C 1.731 178.199 176.519 -0.084 0.000 1.213 302 W CA 1.908 59.172 57.345 -0.135 0.000 1.274 302 W CB -0.801 28.597 29.460 -0.102 0.000 1.148 302 W HN 0.417 nan 8.180 nan 0.000 0.498 303 N N 1.031 119.509 118.700 -0.370 0.000 2.104 303 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 303 N C 2.003 177.256 175.510 -0.428 0.000 1.024 303 N CA 2.932 55.635 53.050 -0.580 0.000 0.853 303 N CB -0.738 37.449 38.487 -0.500 0.000 1.008 303 N HN 0.141 nan 8.380 nan 0.000 0.424 304 A N -0.810 121.891 122.820 -0.198 0.000 1.898 304 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 304 A C 1.966 179.465 177.584 -0.142 0.000 1.181 304 A CA 1.095 53.089 52.037 -0.073 0.000 0.620 304 A CB -1.095 17.892 19.000 -0.023 0.000 0.819 304 A HN 0.451 nan 8.150 nan 0.000 0.442 305 Y N 0.053 120.102 120.300 -0.419 0.000 2.145 305 Y HA -0.138 4.412 4.550 -0.001 0.000 0.286 305 Y C 2.961 178.644 175.900 -0.361 0.000 1.145 305 Y CA 0.793 58.674 58.100 -0.364 0.000 1.148 305 Y CB -0.769 37.528 38.460 -0.271 0.000 0.981 305 Y HN 0.329 nan 8.280 nan 0.000 0.507 306 A N -0.157 122.373 122.820 -0.483 0.000 1.940 306 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 306 A C 2.467 179.910 177.584 -0.236 0.000 1.176 306 A CA 1.969 53.721 52.037 -0.475 0.000 0.631 306 A CB -1.258 17.159 19.000 -0.971 0.000 0.814 306 A HN 0.417 nan 8.150 nan 0.000 0.446 307 A N -0.233 122.440 122.820 -0.244 0.000 1.902 307 A HA 0.166 4.486 4.320 -0.001 0.000 0.217 307 A C 2.495 180.001 177.584 -0.131 0.000 1.181 307 A CA 2.048 54.005 52.037 -0.133 0.000 0.623 307 A CB -0.959 18.070 19.000 0.048 0.000 0.818 307 A HN 1.059 nan 8.150 nan 0.000 0.443 308 A N -0.438 122.318 122.820 -0.107 0.000 1.902 308 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 308 A C 2.419 179.916 177.584 -0.144 0.000 1.181 308 A CA 1.867 53.847 52.037 -0.095 0.000 0.623 308 A CB -1.399 17.547 19.000 -0.091 0.000 0.818 308 A HN 0.726 nan 8.150 nan 0.000 0.443 309 G N -0.020 108.695 108.800 -0.142 0.000 2.440 309 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 309 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 309 G C 1.497 176.105 174.900 -0.487 0.000 1.154 309 G CA 1.277 46.310 45.100 -0.111 0.000 0.767 309 G HN 0.504 nan 8.290 nan 0.000 0.552 310 L N 0.107 120.771 121.223 -0.931 0.000 2.012 310 L HA -0.036 4.304 4.340 -0.001 0.000 0.210 310 L C 2.702 179.288 176.870 -0.472 0.000 1.073 310 L CA 2.577 56.753 54.840 -1.106 0.000 0.748 310 L CB -0.456 41.145 42.059 -0.763 0.000 0.891 310 L HN 0.288 nan 8.230 nan 0.000 0.431 311 M N -0.242 119.191 119.600 -0.278 0.000 2.080 311 M HA -0.127 4.352 4.480 -0.001 0.000 0.260 311 M C 2.208 178.429 176.300 -0.132 0.000 1.068 311 M CA 2.219 57.427 55.300 -0.154 0.000 1.109 311 M CB -0.846 31.695 32.600 -0.099 0.000 1.342 311 M HN 0.307 nan 8.290 nan 0.000 0.405 312 A N -0.367 122.372 122.820 -0.136 0.000 1.933 312 A HA 0.054 4.374 4.320 -0.001 0.000 0.218 312 A C 2.366 179.903 177.584 -0.078 0.000 1.175 312 A CA 2.044 54.023 52.037 -0.097 0.000 0.628 312 A CB -1.437 17.516 19.000 -0.079 0.000 0.814 312 A HN 0.670 nan 8.150 nan 0.000 0.444 313 A N -0.998 121.765 122.820 -0.096 0.000 1.972 313 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 313 A C 2.264 179.835 177.584 -0.023 0.000 1.169 313 A CA 2.199 54.222 52.037 -0.022 0.000 0.635 313 A CB -1.152 17.878 19.000 0.051 0.000 0.810 313 A HN 0.435 nan 8.150 nan 0.000 0.446 314 T N 0.051 114.570 114.554 -0.059 0.000 2.746 314 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 314 T C 1.936 176.625 174.700 -0.018 0.000 1.039 314 T CA 1.840 63.925 62.100 -0.024 0.000 1.142 314 T CB -0.298 68.551 68.868 -0.032 0.000 0.866 314 T HN 0.466 nan 8.240 nan 0.000 0.444 315 M N 0.429 120.006 119.600 -0.038 0.000 2.132 315 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 315 M C 2.440 178.719 176.300 -0.035 0.000 1.065 315 M CA 1.142 56.419 55.300 -0.039 0.000 1.122 315 M CB -0.477 32.086 32.600 -0.062 0.000 1.365 315 M HN 0.084 nan 8.290 nan 0.000 0.411 316 V N 0.664 120.558 119.914 -0.033 0.000 2.261 316 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 316 V C 2.088 178.180 176.094 -0.003 0.000 1.047 316 V CA 2.140 64.427 62.300 -0.021 0.000 1.015 316 V CB -0.861 30.954 31.823 -0.013 0.000 0.642 316 V HN 0.486 nan 8.190 nan 0.000 0.446 317 N N -0.037 118.669 118.700 0.010 0.000 2.080 317 N HA -0.163 4.576 4.740 -0.001 0.000 0.189 317 N C 1.870 177.390 175.510 0.017 0.000 1.036 317 N CA 1.543 54.606 53.050 0.021 0.000 0.846 317 N CB -0.218 38.293 38.487 0.040 0.000 1.015 317 N HN 0.348 nan 8.380 nan 0.000 0.423 318 Q N -0.590 119.220 119.800 0.017 0.000 2.230 318 Q HA 0.189 4.529 4.340 -0.001 0.000 0.202 318 Q C 1.882 177.888 176.000 0.010 0.000 0.963 318 Q CA 1.232 57.046 55.803 0.018 0.000 0.866 318 Q CB -0.716 28.036 28.738 0.024 0.000 0.931 318 Q HN 0.481 nan 8.270 nan 0.000 0.452 319 G N -0.060 108.740 108.800 0.000 0.000 2.402 319 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.216 319 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.216 319 G C 1.449 176.346 174.900 -0.005 0.000 1.162 319 G CA 0.739 45.835 45.100 -0.007 0.000 0.777 319 G HN 0.444 nan 8.290 nan 0.000 0.539 320 A N 1.203 124.021 122.820 -0.003 0.000 1.902 320 A HA 0.276 4.596 4.320 -0.001 0.000 0.217 320 A C 2.741 180.326 177.584 0.003 0.000 1.181 320 A CA 2.205 54.241 52.037 -0.002 0.000 0.623 320 A CB -0.689 18.311 19.000 0.000 0.000 0.818 320 A HN 0.768 nan 8.150 nan 0.000 0.443 321 A N -1.750 121.075 122.820 0.007 0.000 2.066 321 A HA 0.076 4.396 4.320 -0.001 0.000 0.218 321 A C 1.156 178.745 177.584 0.009 0.000 1.157 321 A CA 0.722 52.765 52.037 0.010 0.000 0.670 321 A CB -0.226 18.783 19.000 0.015 0.000 0.804 321 A HN 0.387 nan 8.150 nan 0.000 0.453 322 R N -1.884 118.620 120.500 0.008 0.000 3.405 322 R HA -0.207 4.133 4.340 -0.001 0.000 0.258 322 R C -0.127 176.181 176.300 0.013 0.000 1.030 322 R CA 0.952 57.057 56.100 0.009 0.000 0.691 322 R CB -2.814 27.490 30.300 0.006 0.000 1.093 322 R HN 1.242 nan 8.270 nan 0.000 0.448 323 A N -1.315 121.516 122.820 0.017 0.000 2.456 323 A HA 0.722 5.042 4.320 -0.001 0.000 0.288 323 A C 0.644 178.244 177.584 0.027 0.000 1.042 323 A CA 0.075 52.125 52.037 0.020 0.000 0.738 323 A CB 1.552 20.563 19.000 0.019 0.000 1.266 323 A HN 0.223 nan 8.150 nan 0.000 0.407 324 A N 1.664 124.504 122.820 0.032 0.000 2.067 324 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 324 A C 1.870 179.477 177.584 0.039 0.000 1.156 324 A CA 1.454 53.517 52.037 0.045 0.000 0.683 324 A CB -0.436 18.600 19.000 0.061 0.000 0.808 324 A HN 1.028 nan 8.150 nan 0.000 0.455 325 Q N -0.635 119.177 119.800 0.020 0.000 2.181 325 Q HA -0.110 4.230 4.340 -0.001 0.000 0.205 325 Q C 1.690 177.701 176.000 0.018 0.000 0.980 325 Q CA 1.638 57.432 55.803 -0.016 0.000 0.862 325 Q CB -0.843 27.873 28.738 -0.037 0.000 0.905 325 Q HN 0.400 nan 8.270 nan 0.000 0.429 326 G N 1.087 109.915 108.800 0.047 0.000 2.679 326 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.212 326 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.212 326 G C 1.345 176.266 174.900 0.034 0.000 1.137 326 G CA 0.403 45.535 45.100 0.053 0.000 0.787 326 G HN 0.270 nan 8.290 nan 0.000 0.534 327 V N 1.976 121.909 119.914 0.032 0.000 2.380 327 V HA -0.253 3.867 4.120 -0.001 0.000 0.251 327 V C 3.114 179.236 176.094 0.046 0.000 1.063 327 V CA 3.071 65.410 62.300 0.065 0.000 1.055 327 V CB -0.450 31.450 31.823 0.128 0.000 0.657 327 V HN 0.564 nan 8.190 nan 0.000 0.455 328 S N -1.127 114.491 115.700 -0.137 0.000 2.368 328 S HA -0.228 4.242 4.470 -0.001 0.000 0.225 328 S C 2.186 176.749 174.600 -0.062 0.000 1.030 328 S CA 1.937 59.983 58.200 -0.257 0.000 0.999 328 S CB -0.861 61.900 63.200 -0.732 0.000 0.844 328 S HN 0.624 nan 8.310 nan 0.000 0.459 329 S N 1.345 117.039 115.700 -0.009 0.000 2.356 329 S HA -0.112 4.357 4.470 -0.001 0.000 0.223 329 S C 1.987 176.684 174.600 0.161 0.000 1.032 329 S CA 1.886 60.155 58.200 0.115 0.000 1.005 329 S CB -1.200 62.080 63.200 0.133 0.000 0.867 329 S HN 0.737 nan 8.310 nan 0.000 0.449 330 T N 2.814 117.440 114.554 0.119 0.000 2.746 330 T HA -0.001 4.348 4.350 -0.001 0.000 0.267 330 T C 1.748 176.516 174.700 0.112 0.000 1.039 330 T CA 1.425 63.604 62.100 0.132 0.000 1.142 330 T CB -0.454 68.466 68.868 0.087 0.000 0.866 330 T HN 0.312 nan 8.240 nan 0.000 0.444 331 L N 0.278 121.543 121.223 0.071 0.000 2.127 331 L HA -0.059 4.281 4.340 -0.001 0.000 0.211 331 L C 2.408 179.285 176.870 0.012 0.000 1.089 331 L CA 0.960 55.834 54.840 0.057 0.000 0.757 331 L CB -0.481 41.636 42.059 0.096 0.000 0.899 331 L HN 0.251 nan 8.230 nan 0.000 0.434 332 L N -1.547 119.618 121.223 -0.097 0.000 1.993 332 L HA -0.209 4.131 4.340 -0.001 0.000 0.206 332 L C 2.386 179.023 176.870 -0.389 0.000 1.074 332 L CA 1.450 56.083 54.840 -0.345 0.000 0.746 332 L CB -0.211 41.448 42.059 -0.666 0.000 0.896 332 L HN 0.130 nan 8.230 nan 0.000 0.435 333 Y N -2.351 118.001 120.300 0.087 0.000 2.475 333 Y HA -0.226 4.324 4.550 -0.001 0.000 0.289 333 Y C 2.228 178.187 175.900 0.098 0.000 1.121 333 Y CA 0.947 59.095 58.100 0.079 0.000 1.257 333 Y CB -0.418 38.072 38.460 0.051 0.000 1.026 333 Y HN 0.216 nan 8.280 nan 0.000 0.555 334 Y N 1.602 121.961 120.300 0.099 0.000 2.114 334 Y HA -0.354 4.196 4.550 -0.000 0.000 0.282 334 Y C 2.047 177.974 175.900 0.046 0.000 1.165 334 Y CA 1.996 60.134 58.100 0.063 0.000 1.148 334 Y CB -0.423 38.050 38.460 0.023 0.000 0.972 334 Y HN 0.091 nan 8.280 nan 0.000 0.504 335 N N 0.081 118.868 118.700 0.145 0.000 2.216 335 N HA -0.153 4.587 4.740 -0.001 0.000 0.183 335 N C 1.496 177.011 175.510 0.009 0.000 1.017 335 N CA 1.525 54.605 53.050 0.050 0.000 0.861 335 N CB -0.517 38.012 38.487 0.069 0.000 0.986 335 N HN 0.554 nan 8.380 nan 0.000 0.428 336 D N 1.034 121.462 120.400 0.047 0.000 2.084 336 D HA -0.059 4.580 4.640 -0.001 0.000 0.194 336 D C 2.200 178.636 176.300 0.226 0.000 0.990 336 D CA 0.828 54.918 54.000 0.149 0.000 0.826 336 D CB 0.009 40.920 40.800 0.185 0.000 0.971 336 D HN 0.070 nan 8.370 nan 0.000 0.453 337 L N 0.309 121.638 121.223 0.177 0.000 2.042 337 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 337 L C 2.618 179.528 176.870 0.067 0.000 1.076 337 L CA 0.771 55.698 54.840 0.145 0.000 0.749 337 L CB -0.386 41.721 42.059 0.080 0.000 0.893 337 L HN 0.252 nan 8.230 nan 0.000 0.432 338 I N -0.442 120.078 120.570 -0.083 0.000 2.493 338 I HA -0.261 3.909 4.170 -0.001 0.000 0.254 338 I C 2.343 178.477 176.117 0.028 0.000 1.160 338 I CA 1.225 62.474 61.300 -0.085 0.000 1.445 338 I CB 0.073 37.914 38.000 -0.265 0.000 1.086 338 I HN 0.315 nan 8.210 nan 0.000 0.433 339 E N 0.035 120.225 120.200 -0.017 0.000 2.072 339 E HA -0.187 4.162 4.350 -0.001 0.000 0.190 339 E C 1.898 178.379 176.600 -0.198 0.000 0.982 339 E CA 1.291 57.607 56.400 -0.140 0.000 0.803 339 E CB -0.086 29.423 29.700 -0.318 0.000 0.755 339 E HN 0.490 nan 8.360 nan 0.000 0.453 340 F N 0.599 120.613 119.950 0.107 0.000 2.615 340 F HA -0.016 4.511 4.527 -0.001 0.000 0.297 340 F C 2.292 178.228 175.800 0.227 0.000 1.124 340 F CA 0.408 58.494 58.000 0.144 0.000 1.451 340 F CB 0.240 39.292 39.000 0.087 0.000 1.103 340 F HN -0.048 nan 8.300 nan 0.000 0.569 341 E N 0.462 120.822 120.200 0.267 0.000 2.152 341 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 341 E C 1.951 178.636 176.600 0.142 0.000 0.983 341 E CA 1.969 58.481 56.400 0.187 0.000 0.818 341 E CB -0.125 29.631 29.700 0.093 0.000 0.758 341 E HN 0.364 nan 8.360 nan 0.000 0.467 342 T N -5.887 108.751 114.554 0.140 0.000 3.010 342 T HA 0.334 4.683 4.350 -0.001 0.000 0.252 342 T C 1.563 176.341 174.700 0.130 0.000 0.963 342 T CA 0.440 62.625 62.100 0.141 0.000 0.952 342 T CB 0.360 69.190 68.868 -0.063 0.000 1.182 342 T HN 0.300 nan 8.240 nan 0.000 0.495 343 G N 1.583 110.444 108.800 0.101 0.000 2.157 343 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.248 343 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.248 343 G C -0.169 174.709 174.900 -0.037 0.000 0.979 343 G CA 0.335 45.465 45.100 0.051 0.000 0.650 343 G HN 0.673 nan 8.290 nan 0.000 0.529 344 L N 1.244 122.425 121.223 -0.070 0.000 2.322 344 L HA 0.598 4.938 4.340 -0.001 0.000 0.269 344 L C -1.755 175.178 176.870 0.105 0.000 1.012 344 L CA -2.636 52.155 54.840 -0.081 0.000 0.815 344 L CB 1.932 43.713 42.059 -0.463 0.000 1.295 344 L HN -0.105 nan 8.230 nan 0.000 0.438 345 P HA 0.090 nan 4.420 nan 0.000 0.271 345 P C -0.571 176.896 177.300 0.280 0.000 1.218 345 P CA -0.360 62.887 63.100 0.245 0.000 0.780 345 P CB 0.990 32.916 31.700 0.375 0.000 0.901 346 S N 1.471 117.235 115.700 0.107 0.000 2.625 346 S HA 0.179 4.649 4.470 -0.001 0.000 0.258 346 S C 0.457 174.943 174.600 -0.190 0.000 1.256 346 S CA -0.775 57.427 58.200 0.004 0.000 0.983 346 S CB -0.410 62.786 63.200 -0.007 0.000 1.032 346 S HN 0.282 nan 8.310 nan 0.000 0.572 347 V N 1.989 121.754 119.914 -0.249 0.000 2.540 347 V HA 0.119 4.239 4.120 -0.001 0.000 0.297 347 V C 0.710 176.467 176.094 -0.561 0.000 1.024 347 V CA 1.022 63.037 62.300 -0.475 0.000 1.105 347 V CB -0.478 31.138 31.823 -0.345 0.000 0.938 347 V HN 1.061 nan 8.190 nan 0.000 0.482 348 D N 3.940 123.765 120.400 -0.959 0.000 2.870 348 D HA -0.272 4.367 4.640 -0.001 0.000 0.228 348 D C 0.209 176.270 176.300 -0.399 0.000 1.147 348 D CA 0.876 54.400 54.000 -0.794 0.000 0.757 348 D CB -1.290 39.223 40.800 -0.479 0.000 1.091 348 D HN 0.696 nan 8.370 nan 0.000 0.429 349 F N -2.338 117.529 119.950 -0.138 0.000 3.048 349 F HA -0.231 4.296 4.527 -0.001 0.000 0.269 349 F C 1.823 177.601 175.800 -0.037 0.000 0.960 349 F CA 1.220 59.189 58.000 -0.052 0.000 0.909 349 F CB -1.552 37.435 39.000 -0.021 0.000 0.837 349 F HN 0.401 nan 8.300 nan 0.000 0.768 350 G N -1.037 107.788 108.800 0.042 0.000 2.254 350 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.225 350 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.225 350 G C 1.069 175.980 174.900 0.019 0.000 1.003 350 G CA 0.178 45.297 45.100 0.033 0.000 0.622 350 G HN 0.445 nan 8.290 nan 0.000 0.507 351 K N 0.484 120.896 120.400 0.019 0.000 2.148 351 K HA 0.182 4.502 4.320 -0.001 0.000 0.204 351 K C 2.442 179.068 176.600 0.043 0.000 1.050 351 K CA 1.346 57.659 56.287 0.044 0.000 0.942 351 K CB -0.068 32.474 32.500 0.071 0.000 0.724 351 K HN 0.348 nan 8.250 nan 0.000 0.446 352 V N 1.675 121.591 119.914 0.004 0.000 2.295 352 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 352 V C 2.305 178.414 176.094 0.025 0.000 1.049 352 V CA 1.810 64.125 62.300 0.024 0.000 1.024 352 V CB -0.413 31.409 31.823 -0.002 0.000 0.648 352 V HN 0.377 nan 8.190 nan 0.000 0.447 353 E N 0.236 120.436 120.200 0.001 0.000 2.049 353 E HA -0.233 4.116 4.350 -0.001 0.000 0.198 353 E C 2.285 178.875 176.600 -0.017 0.000 1.007 353 E CA 1.641 58.027 56.400 -0.023 0.000 0.809 353 E CB -0.539 29.144 29.700 -0.028 0.000 0.749 353 E HN 0.588 nan 8.360 nan 0.000 0.450 354 G N -0.285 108.515 108.800 0.000 0.000 2.446 354 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 354 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 354 G C 1.618 176.529 174.900 0.018 0.000 1.168 354 G CA 1.453 46.549 45.100 -0.006 0.000 0.771 354 G HN 0.290 nan 8.290 nan 0.000 0.551 355 T N 1.828 116.423 114.554 0.069 0.000 2.653 355 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 355 T C 2.775 177.572 174.700 0.162 0.000 1.035 355 T CA 1.900 64.085 62.100 0.141 0.000 1.154 355 T CB -0.491 68.465 68.868 0.147 0.000 0.862 355 T HN 0.413 nan 8.240 nan 0.000 0.441 356 A N 0.815 123.709 122.820 0.123 0.000 1.933 356 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 356 A C 2.604 180.233 177.584 0.075 0.000 1.175 356 A CA 1.380 53.500 52.037 0.138 0.000 0.628 356 A CB -1.010 18.009 19.000 0.033 0.000 0.814 356 A HN 0.365 nan 8.150 nan 0.000 0.444 357 V N -0.150 119.780 119.914 0.025 0.000 2.233 357 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 357 V C 2.827 178.982 176.094 0.101 0.000 1.050 357 V CA 2.238 64.546 62.300 0.012 0.000 1.010 357 V CB -1.451 30.358 31.823 -0.024 0.000 0.637 357 V HN 0.601 nan 8.190 nan 0.000 0.444 358 G N -1.631 107.271 108.800 0.171 0.000 2.408 358 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 358 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 358 G C 1.644 176.821 174.900 0.462 0.000 1.150 358 G CA 0.802 46.113 45.100 0.352 0.000 0.776 358 G HN 0.517 nan 8.290 nan 0.000 0.542 359 F N 1.950 121.978 119.950 0.129 0.000 2.126 359 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 359 F C 2.887 178.702 175.800 0.026 0.000 1.096 359 F CA 1.440 59.408 58.000 -0.052 0.000 1.255 359 F CB 0.109 38.984 39.000 -0.209 0.000 0.997 359 F HN 0.179 nan 8.300 nan 0.000 0.479 360 S N 1.054 116.734 115.700 -0.033 0.000 2.353 360 S HA -0.261 4.209 4.470 -0.001 0.000 0.222 360 S C 1.637 176.341 174.600 0.174 0.000 1.035 360 S CA 1.583 59.760 58.200 -0.038 0.000 1.025 360 S CB -0.990 62.159 63.200 -0.086 0.000 0.902 360 S HN 0.564 nan 8.310 nan 0.000 0.440 361 F N 1.890 121.828 119.950 -0.019 0.000 2.065 361 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 361 F C 1.518 177.296 175.800 -0.037 0.000 1.112 361 F CA 1.202 59.138 58.000 -0.107 0.000 1.212 361 F CB -0.786 38.029 39.000 -0.307 0.000 0.975 361 F HN 0.185 nan 8.300 nan 0.000 0.476 362 F N 0.064 120.011 119.950 -0.005 0.000 2.769 362 F HA 0.049 4.575 4.527 -0.000 0.000 0.304 362 F C 1.779 177.673 175.800 0.157 0.000 1.158 362 F CA 0.510 58.486 58.000 -0.039 0.000 1.398 362 F CB -0.302 38.796 39.000 0.163 0.000 1.094 362 F HN 0.117 nan 8.300 nan 0.000 0.553 363 S N -2.693 113.124 115.700 0.195 0.000 2.666 363 S HA 0.136 4.606 4.470 -0.001 0.000 0.239 363 S C -0.003 174.480 174.600 -0.194 0.000 1.031 363 S CA -0.262 57.962 58.200 0.041 0.000 1.015 363 S CB -0.327 62.770 63.200 -0.171 0.000 0.981 363 S HN 0.347 nan 8.310 nan 0.000 0.547 364 H N 1.899 120.972 119.070 0.005 0.000 2.767 364 H HA 0.583 5.139 4.556 -0.000 0.000 0.235 364 H C 0.096 175.447 175.328 0.039 0.000 1.256 364 H CA -0.118 55.942 56.048 0.021 0.000 0.957 364 H CB 0.450 30.220 29.762 0.013 0.000 2.117 364 H HN 0.446 nan 8.280 nan 0.000 0.602 365 S N -0.475 115.285 115.700 0.100 0.000 2.776 365 S HA 0.291 4.760 4.470 -0.001 0.000 0.292 365 S C 0.852 175.492 174.600 0.066 0.000 1.187 365 S CA -0.870 57.394 58.200 0.106 0.000 0.834 365 S CB 0.528 63.764 63.200 0.058 0.000 1.199 365 S HN 0.258 nan 8.310 nan 0.000 0.514 366 I N -1.642 118.972 120.570 0.073 0.000 3.444 366 I HA 0.187 4.357 4.170 -0.001 0.000 0.287 366 I C 0.958 176.918 176.117 -0.261 0.000 1.302 366 I CA 0.722 61.953 61.300 -0.114 0.000 1.368 366 I CB -0.574 37.293 38.000 -0.221 0.000 1.048 366 I HN 0.582 nan 8.210 nan 0.000 0.487 367 Y N 1.560 121.809 120.300 -0.086 0.000 2.522 367 Y HA 0.402 4.952 4.550 -0.000 0.000 0.277 367 Y C 2.294 178.326 175.900 0.219 0.000 1.104 367 Y CA 0.585 58.688 58.100 0.006 0.000 1.260 367 Y CB -0.060 38.209 38.460 -0.319 0.000 1.151 367 Y HN 0.154 nan 8.280 nan 0.000 0.539 368 G N -0.770 108.223 108.800 0.322 0.000 3.380 368 G HA2 0.505 4.465 3.960 -0.001 0.000 0.188 368 G HA3 0.505 4.465 3.960 -0.001 0.000 0.188 368 G C -0.164 174.819 174.900 0.139 0.000 1.892 368 G CA 0.136 45.473 45.100 0.395 0.000 0.912 368 G HN 0.451 nan 8.290 nan 0.000 0.609 369 G N -3.772 105.105 108.800 0.129 0.000 2.316 369 G HA2 0.491 4.451 3.960 -0.001 0.000 0.468 369 G HA3 0.491 4.451 3.960 -0.001 0.000 0.468 369 G C 0.477 175.340 174.900 -0.063 0.000 1.523 369 G CA 0.559 45.659 45.100 0.000 0.000 0.972 369 G HN 2.136 nan 8.290 nan 0.000 0.667 370 G N -0.946 107.830 108.800 -0.039 0.000 2.175 370 G HA2 0.481 4.441 3.960 -0.001 0.000 0.244 370 G HA3 0.481 4.441 3.960 -0.001 0.000 0.244 370 G C 1.917 176.904 174.900 0.145 0.000 0.982 370 G CA 0.993 46.041 45.100 -0.085 0.000 0.641 370 G HN 3.208 nan 8.290 nan 0.000 0.527 371 G N -0.670 108.245 108.800 0.191 0.000 2.828 371 G HA2 0.131 4.091 3.960 -0.001 0.000 0.463 371 G HA3 0.131 4.091 3.960 -0.001 0.000 0.463 371 G C -0.868 174.266 174.900 0.390 0.000 1.394 371 G CA 0.262 45.494 45.100 0.219 0.000 0.862 371 G HN 0.672 nan 8.290 nan 0.000 0.540 372 P HA -0.029 nan 4.420 nan 0.000 0.218 372 P C 1.972 179.502 177.300 0.383 0.000 1.148 372 P CA 2.210 65.599 63.100 0.482 0.000 0.822 372 P CB -0.206 31.686 31.700 0.320 0.000 0.784 373 G N 0.360 109.294 108.800 0.224 0.000 2.471 373 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.219 373 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.219 373 G C 1.186 176.104 174.900 0.030 0.000 1.125 373 G CA 0.593 45.760 45.100 0.112 0.000 0.775 373 G HN 0.380 nan 8.290 nan 0.000 0.548 374 I N -2.894 117.672 120.570 -0.008 0.000 3.684 374 I HA 0.418 4.588 4.170 -0.001 0.000 0.304 374 I C 0.348 176.286 176.117 -0.299 0.000 1.278 374 I CA -1.274 59.903 61.300 -0.205 0.000 1.272 374 I CB -0.475 37.342 38.000 -0.305 0.000 1.029 374 I HN -0.127 nan 8.210 nan 0.000 0.458 375 F N 2.564 122.427 119.950 -0.145 0.000 2.348 375 F HA 0.528 5.054 4.527 -0.000 0.000 0.308 375 F C 0.645 176.340 175.800 -0.175 0.000 1.175 375 F CA -0.248 57.605 58.000 -0.244 0.000 1.080 375 F CB 0.390 39.129 39.000 -0.436 0.000 1.341 375 F HN 0.322 nan 8.300 nan 0.000 0.518 376 N N -2.327 116.411 118.700 0.064 0.000 3.501 376 N HA 0.288 5.028 4.740 -0.001 0.000 0.235 376 N C -0.035 175.483 175.510 0.014 0.000 1.442 376 N CA -0.427 52.622 53.050 -0.002 0.000 0.872 376 N CB 0.518 38.990 38.487 -0.025 0.000 1.414 376 N HN 0.530 nan 8.380 nan 0.000 0.485 377 G N -0.849 107.940 108.800 -0.018 0.000 2.509 377 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 377 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 377 G C 0.829 175.784 174.900 0.092 0.000 1.124 377 G CA 0.848 45.940 45.100 -0.012 0.000 0.776 377 G HN 0.690 nan 8.290 nan 0.000 0.547 378 N N -0.548 118.223 118.700 0.118 0.000 2.353 378 N HA -0.036 4.704 4.740 -0.001 0.000 0.185 378 N C 0.586 176.132 175.510 0.060 0.000 1.098 378 N CA -0.334 52.821 53.050 0.175 0.000 0.872 378 N CB -0.166 38.392 38.487 0.118 0.000 0.970 378 N HN 0.259 nan 8.380 nan 0.000 0.467 379 H N 0.525 119.584 119.070 -0.019 0.000 2.815 379 H HA -0.018 4.538 4.556 -0.000 0.000 0.350 379 H C 1.270 176.572 175.328 -0.043 0.000 1.080 379 H CA 0.052 56.075 56.048 -0.041 0.000 1.433 379 H CB 0.852 30.620 29.762 0.010 0.000 1.432 379 H HN 0.090 nan 8.280 nan 0.000 0.592 380 I N 5.151 125.695 120.570 -0.043 0.000 2.454 380 I HA -0.226 3.943 4.170 -0.001 0.000 0.254 380 I C 1.968 178.232 176.117 0.245 0.000 1.156 380 I CA 1.034 62.349 61.300 0.024 0.000 1.433 380 I CB -0.321 37.642 38.000 -0.061 0.000 1.082 380 I HN 0.472 nan 8.210 nan 0.000 0.432 381 V N 0.216 120.408 119.914 0.463 0.000 2.548 381 V HA -0.136 3.983 4.120 -0.001 0.000 0.249 381 V C 1.745 178.050 176.094 0.352 0.000 1.055 381 V CA 2.001 64.550 62.300 0.414 0.000 1.065 381 V CB -1.103 30.940 31.823 0.367 0.000 0.681 381 V HN 0.671 nan 8.190 nan 0.000 0.462 382 T N -1.727 112.932 114.554 0.176 0.000 3.296 382 T HA 0.178 4.528 4.350 -0.001 0.000 0.285 382 T C 1.210 175.882 174.700 -0.046 0.000 1.014 382 T CA -0.343 61.766 62.100 0.016 0.000 0.920 382 T CB -0.099 68.642 68.868 -0.211 0.000 1.143 382 T HN 0.615 nan 8.240 nan 0.000 0.522 383 R N 0.028 120.392 120.500 -0.226 0.000 2.297 383 R HA 0.191 4.531 4.340 -0.001 0.000 0.197 383 R C 1.411 177.593 176.300 -0.196 0.000 0.943 383 R CA 0.125 56.122 56.100 -0.173 0.000 1.038 383 R CB -0.583 29.665 30.300 -0.087 0.000 0.957 383 R HN 0.416 nan 8.270 nan 0.000 0.484 384 H N 0.733 119.861 119.070 0.096 0.000 2.372 384 H HA 0.054 4.609 4.556 -0.000 0.000 0.301 384 H C 0.625 176.000 175.328 0.077 0.000 1.065 384 H CA 0.862 56.964 56.048 0.089 0.000 1.364 384 H CB -0.072 29.737 29.762 0.079 0.000 1.406 384 H HN 0.125 nan 8.280 nan 0.000 0.521 385 S N 1.671 117.474 115.700 0.172 0.000 2.549 385 S HA 0.044 4.514 4.470 -0.001 0.000 0.279 385 S C 0.564 175.238 174.600 0.124 0.000 1.321 385 S CA -0.637 57.652 58.200 0.148 0.000 1.054 385 S CB 0.440 63.726 63.200 0.142 0.000 0.899 385 S HN 0.095 nan 8.310 nan 0.000 0.497 386 K N 3.707 124.224 120.400 0.194 0.000 2.758 386 K HA 0.286 4.606 4.320 -0.001 0.000 0.250 386 K C 1.072 177.720 176.600 0.080 0.000 1.268 386 K CA 0.422 56.801 56.287 0.152 0.000 1.228 386 K CB -0.302 32.331 32.500 0.221 0.000 1.715 386 K HN 0.991 nan 8.250 nan 0.000 0.334 387 G N 0.327 109.091 108.800 -0.062 0.000 2.211 387 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.201 387 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.201 387 G C 0.417 175.098 174.900 -0.365 0.000 0.997 387 G CA -0.547 44.391 45.100 -0.270 0.000 0.652 387 G HN 0.389 nan 8.290 nan 0.000 0.500 388 F N 1.065 120.983 119.950 -0.054 0.000 2.727 388 F HA 0.629 5.155 4.527 -0.000 0.000 0.302 388 F C 2.161 177.913 175.800 -0.079 0.000 1.097 388 F CA 0.959 58.912 58.000 -0.079 0.000 1.330 388 F CB 0.520 39.452 39.000 -0.114 0.000 1.084 388 F HN 0.342 nan 8.300 nan 0.000 0.578 389 A N -0.121 122.737 122.820 0.063 0.000 1.993 389 A HA 0.167 4.487 4.320 -0.001 0.000 0.202 389 A C 1.995 179.551 177.584 -0.047 0.000 1.461 389 A CA 0.214 52.258 52.037 0.012 0.000 0.824 389 A CB -0.366 18.641 19.000 0.011 0.000 1.024 389 A HN 0.074 nan 8.150 nan 0.000 0.507 390 I N 0.950 121.471 120.570 -0.083 0.000 2.264 390 I HA -0.139 4.030 4.170 -0.001 0.000 0.248 390 I C -0.754 175.318 176.117 -0.075 0.000 1.111 390 I CA 1.576 62.810 61.300 -0.110 0.000 1.382 390 I CB -1.978 35.956 38.000 -0.111 0.000 1.060 390 I HN 0.159 nan 8.210 nan 0.000 0.418 391 P HA -0.072 nan 4.420 nan 0.000 0.217 391 P C 2.051 179.330 177.300 -0.035 0.000 1.150 391 P CA 1.250 64.318 63.100 -0.053 0.000 0.832 391 P CB -0.122 31.539 31.700 -0.065 0.000 0.787 392 C N -1.152 118.129 119.300 -0.032 0.000 2.401 392 C HA -0.101 4.359 4.460 -0.001 0.000 0.276 392 C C 2.734 177.732 174.990 0.013 0.000 1.233 392 C CA 0.806 59.815 59.018 -0.015 0.000 1.753 392 C CB -1.678 26.051 27.740 -0.017 0.000 2.029 392 C HN 0.120 nan 8.230 nan 0.000 0.478 393 V N 1.644 121.567 119.914 0.015 0.000 2.343 393 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 393 V C 2.759 178.874 176.094 0.036 0.000 1.051 393 V CA 2.224 64.553 62.300 0.049 0.000 1.036 393 V CB -1.441 30.374 31.823 -0.015 0.000 0.654 393 V HN 0.603 nan 8.190 nan 0.000 0.451 394 A N 0.312 123.134 122.820 0.004 0.000 1.883 394 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 394 A C 2.469 180.061 177.584 0.014 0.000 1.186 394 A CA 2.336 54.376 52.037 0.005 0.000 0.624 394 A CB -0.965 18.029 19.000 -0.011 0.000 0.822 394 A HN 0.592 nan 8.150 nan 0.000 0.444 395 A N -0.197 122.628 122.820 0.007 0.000 1.908 395 A HA 0.098 4.417 4.320 -0.001 0.000 0.218 395 A C 2.519 180.112 177.584 0.016 0.000 1.181 395 A CA 2.358 54.399 52.037 0.007 0.000 0.627 395 A CB -1.071 17.925 19.000 -0.006 0.000 0.818 395 A HN 1.137 nan 8.150 nan 0.000 0.445 396 A N -1.177 121.659 122.820 0.028 0.000 1.902 396 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 396 A C 2.150 179.760 177.584 0.043 0.000 1.181 396 A CA 1.923 53.983 52.037 0.038 0.000 0.623 396 A CB -0.449 18.588 19.000 0.061 0.000 0.818 396 A HN 0.423 nan 8.150 nan 0.000 0.443 397 M N -0.514 119.116 119.600 0.051 0.000 2.296 397 M HA -0.049 4.431 4.480 -0.001 0.000 0.265 397 M C 2.409 178.732 176.300 0.038 0.000 1.064 397 M CA 1.299 56.630 55.300 0.051 0.000 1.109 397 M CB -1.313 31.322 32.600 0.059 0.000 1.396 397 M HN 0.506 nan 8.290 nan 0.000 0.430 398 A N -0.075 122.763 122.820 0.031 0.000 1.930 398 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 398 A C 2.125 179.722 177.584 0.023 0.000 1.175 398 A CA 1.098 53.151 52.037 0.027 0.000 0.627 398 A CB -0.703 18.311 19.000 0.023 0.000 0.815 398 A HN 0.475 nan 8.150 nan 0.000 0.443 399 L N -0.019 121.216 121.223 0.019 0.000 2.554 399 L HA 0.031 4.371 4.340 -0.001 0.000 0.226 399 L C 0.660 177.540 176.870 0.016 0.000 1.137 399 L CA -0.097 54.751 54.840 0.014 0.000 0.863 399 L CB -0.145 41.919 42.059 0.008 0.000 0.985 399 L HN 0.363 nan 8.230 nan 0.000 0.451 400 D N 0.662 121.075 120.400 0.023 0.000 2.424 400 D HA 0.071 4.710 4.640 -0.001 0.000 0.244 400 D C 0.513 176.823 176.300 0.017 0.000 1.134 400 D CA 0.283 54.297 54.000 0.022 0.000 0.881 400 D CB 1.871 42.689 40.800 0.029 0.000 1.191 400 D HN 0.129 nan 8.370 nan 0.000 0.445 401 A N 2.462 125.289 122.820 0.013 0.000 2.387 401 A HA 0.443 4.762 4.320 -0.001 0.000 0.234 401 A C 1.063 178.651 177.584 0.007 0.000 1.253 401 A CA 0.490 52.533 52.037 0.010 0.000 0.894 401 A CB 0.350 19.355 19.000 0.007 0.000 0.963 401 A HN 0.739 nan 8.150 nan 0.000 0.508 402 G N -0.734 108.070 108.800 0.007 0.000 2.244 402 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.163 402 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.163 402 G C 0.497 175.395 174.900 -0.004 0.000 1.064 402 G CA 0.582 45.682 45.100 0.000 0.000 0.757 402 G HN 0.916 nan 8.290 nan 0.000 0.484 403 T N -2.808 111.747 114.554 0.002 0.000 3.060 403 T HA 0.330 4.680 4.350 -0.001 0.000 0.249 403 T C 0.662 175.359 174.700 -0.004 0.000 1.079 403 T CA 0.304 62.403 62.100 -0.000 0.000 1.013 403 T CB 0.500 69.372 68.868 0.007 0.000 0.975 403 T HN 0.226 nan 8.240 nan 0.000 0.518 404 Q N 0.642 120.441 119.800 -0.002 0.000 2.230 404 Q HA 0.439 4.779 4.340 -0.001 0.000 0.253 404 Q C 0.826 176.793 176.000 -0.055 0.000 0.919 404 Q CA -0.592 55.212 55.803 0.002 0.000 0.908 404 Q CB 1.816 30.578 28.738 0.039 0.000 1.245 404 Q HN 0.203 nan 8.270 nan 0.000 0.437 405 M N 0.641 120.175 119.600 -0.109 0.000 2.193 405 M HA 0.047 4.527 4.480 -0.001 0.000 0.265 405 M C 0.542 176.537 176.300 -0.508 0.000 1.071 405 M CA 1.187 56.287 55.300 -0.333 0.000 1.140 405 M CB -0.239 32.083 32.600 -0.464 0.000 1.369 405 M HN 0.435 nan 8.290 nan 0.000 0.423 406 F N 2.008 121.958 119.950 0.001 0.000 2.606 406 F HA 0.156 4.683 4.527 -0.001 0.000 0.347 406 F C 1.161 176.963 175.800 0.003 0.000 1.207 406 F CA -0.764 57.235 58.000 -0.003 0.000 1.306 406 F CB -0.445 38.547 39.000 -0.014 0.000 1.657 406 F HN 0.020 nan 8.300 nan 0.000 0.606 407 S N 0.229 115.965 115.700 0.060 0.000 2.681 407 S HA 0.394 4.864 4.470 -0.001 0.000 0.270 407 S C -1.819 172.820 174.600 0.065 0.000 1.209 407 S CA -1.327 56.906 58.200 0.054 0.000 0.988 407 S CB 1.361 64.569 63.200 0.014 0.000 1.006 407 S HN 0.069 nan 8.310 nan 0.000 0.558 408 P HA -0.032 nan 4.420 nan 0.000 0.218 408 P C 0.852 178.191 177.300 0.065 0.000 1.149 408 P CA 1.132 64.273 63.100 0.067 0.000 0.817 408 P CB -0.092 31.644 31.700 0.060 0.000 0.785 409 E N -0.203 120.023 120.200 0.044 0.000 2.153 409 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 409 E C 2.082 178.702 176.600 0.034 0.000 0.988 409 E CA 1.578 57.998 56.400 0.033 0.000 0.811 409 E CB -1.018 28.692 29.700 0.016 0.000 0.746 409 E HN 0.219 nan 8.360 nan 0.000 0.466 410 A N 0.150 122.992 122.820 0.036 0.000 1.943 410 A HA -0.049 4.271 4.320 -0.001 0.000 0.213 410 A C 2.294 179.933 177.584 0.092 0.000 1.181 410 A CA 1.556 53.619 52.037 0.043 0.000 0.653 410 A CB -0.495 18.507 19.000 0.003 0.000 0.833 410 A HN 0.361 nan 8.150 nan 0.000 0.451 411 T N -4.874 109.749 114.554 0.115 0.000 3.037 411 T HA 0.163 4.512 4.350 -0.001 0.000 0.252 411 T C 1.006 175.806 174.700 0.167 0.000 1.073 411 T CA 1.137 63.316 62.100 0.133 0.000 1.091 411 T CB 0.150 69.080 68.868 0.104 0.000 0.935 411 T HN 0.138 nan 8.240 nan 0.000 0.488 412 S N 0.162 115.947 115.700 0.142 0.000 2.952 412 S HA 0.430 4.900 4.470 -0.001 0.000 0.251 412 S C 1.708 176.345 174.600 0.061 0.000 1.021 412 S CA -0.211 58.082 58.200 0.154 0.000 1.067 412 S CB 0.548 63.898 63.200 0.249 0.000 1.002 412 S HN 0.600 nan 8.310 nan 0.000 0.574 413 G N 1.898 110.729 108.800 0.052 0.000 2.402 413 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.216 413 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.216 413 G C 1.299 176.217 174.900 0.031 0.000 1.162 413 G CA 0.657 45.780 45.100 0.039 0.000 0.777 413 G HN 0.449 nan 8.290 nan 0.000 0.539 414 L N 0.791 122.026 121.223 0.019 0.000 2.056 414 L HA 0.052 4.391 4.340 -0.001 0.000 0.207 414 L C 2.547 179.443 176.870 0.043 0.000 1.078 414 L CA 1.167 56.020 54.840 0.022 0.000 0.749 414 L CB -0.311 41.754 42.059 0.009 0.000 0.901 414 L HN 0.073 nan 8.230 nan 0.000 0.433 415 I N 0.058 120.608 120.570 -0.034 0.000 2.208 415 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 415 I C 2.489 178.669 176.117 0.105 0.000 1.097 415 I CA 1.519 62.787 61.300 -0.054 0.000 1.363 415 I CB -1.282 36.429 38.000 -0.482 0.000 1.051 415 I HN 0.458 nan 8.210 nan 0.000 0.413 416 K N 1.197 121.633 120.400 0.060 0.000 2.002 416 K HA -0.253 4.067 4.320 -0.001 0.000 0.209 416 K C 2.121 178.784 176.600 0.104 0.000 1.048 416 K CA 1.939 58.280 56.287 0.089 0.000 0.930 416 K CB -0.191 32.348 32.500 0.064 0.000 0.714 416 K HN 0.296 nan 8.250 nan 0.000 0.438 417 E N 0.024 120.272 120.200 0.079 0.000 2.085 417 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 417 E C 1.801 178.440 176.600 0.065 0.000 0.994 417 E CA 1.561 57.997 56.400 0.060 0.000 0.801 417 E CB 0.169 29.893 29.700 0.039 0.000 0.743 417 E HN 0.213 nan 8.360 nan 0.000 0.453 418 V N -0.252 119.720 119.914 0.097 0.000 2.426 418 V HA -0.107 4.013 4.120 -0.001 0.000 0.242 418 V C 1.824 177.938 176.094 0.035 0.000 1.036 418 V CA 1.242 63.564 62.300 0.036 0.000 1.044 418 V CB -0.434 31.394 31.823 0.007 0.000 0.688 418 V HN 0.246 nan 8.190 nan 0.000 0.462 419 F N 1.277 121.267 119.950 0.066 0.000 2.456 419 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 419 F C 2.675 178.587 175.800 0.187 0.000 1.104 419 F CA 1.162 59.271 58.000 0.181 0.000 1.435 419 F CB -0.585 38.488 39.000 0.122 0.000 1.078 419 F HN 0.241 nan 8.300 nan 0.000 0.546 420 S N -0.649 115.201 115.700 0.250 0.000 2.447 420 S HA -0.163 4.307 4.470 -0.001 0.000 0.233 420 S C 1.802 176.448 174.600 0.077 0.000 1.006 420 S CA 0.555 58.850 58.200 0.158 0.000 0.957 420 S CB -0.363 62.905 63.200 0.114 0.000 0.773 420 S HN 0.321 nan 8.310 nan 0.000 0.507 421 Q N 1.134 120.951 119.800 0.029 0.000 2.226 421 Q HA 0.084 4.424 4.340 -0.001 0.000 0.204 421 Q C 0.578 176.514 176.000 -0.107 0.000 0.975 421 Q CA 0.629 56.409 55.803 -0.037 0.000 0.866 421 Q CB -0.799 27.900 28.738 -0.063 0.000 0.915 421 Q HN 0.527 nan 8.270 nan 0.000 0.440 422 V N 3.492 123.298 119.914 -0.181 0.000 2.405 422 V HA -0.023 4.097 4.120 -0.001 0.000 0.264 422 V C 0.994 176.890 176.094 -0.331 0.000 1.048 422 V CA -0.157 61.887 62.300 -0.425 0.000 0.966 422 V CB 0.854 32.066 31.823 -1.019 0.000 1.015 422 V HN 0.114 nan 8.190 nan 0.000 0.477 423 D N 3.952 124.180 120.400 -0.287 0.000 2.116 423 D HA -0.190 4.450 4.640 -0.001 0.000 0.193 423 D C 1.836 177.996 176.300 -0.235 0.000 0.998 423 D CA 1.640 55.534 54.000 -0.177 0.000 0.836 423 D CB 0.167 40.864 40.800 -0.172 0.000 0.951 423 D HN 0.768 nan 8.370 nan 0.000 0.449 424 E N -0.033 119.848 120.200 -0.531 0.000 2.204 424 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 424 E C 1.836 178.479 176.600 0.071 0.000 0.989 424 E CA 0.480 56.643 56.400 -0.395 0.000 0.824 424 E CB -0.309 29.123 29.700 -0.445 0.000 0.756 424 E HN 0.293 nan 8.360 nan 0.000 0.477 425 F N 0.427 120.350 119.950 -0.046 0.000 2.187 425 F HA 0.152 4.678 4.527 -0.001 0.000 0.295 425 F C 2.280 178.109 175.800 0.049 0.000 1.091 425 F CA 0.628 58.641 58.000 0.022 0.000 1.308 425 F CB -0.662 38.381 39.000 0.072 0.000 1.030 425 F HN -0.023 nan 8.300 nan 0.000 0.487 426 R N 0.519 121.159 120.500 0.232 0.000 2.093 426 R HA -0.044 4.296 4.340 -0.001 0.000 0.224 426 R C -0.041 176.351 176.300 0.154 0.000 1.101 426 R CA 1.221 57.421 56.100 0.167 0.000 0.979 426 R CB 0.022 30.394 30.300 0.119 0.000 0.877 426 R HN 0.231 nan 8.270 nan 0.000 0.441 427 E N -0.011 120.304 120.200 0.193 0.000 3.898 427 E HA 0.140 4.489 4.350 -0.001 0.000 0.219 427 E C -2.167 174.596 176.600 0.271 0.000 1.207 427 E CA -1.514 55.006 56.400 0.199 0.000 1.240 427 E CB 1.737 31.551 29.700 0.189 0.000 1.239 427 E HN 0.284 nan 8.360 nan 0.000 0.422 428 P HA -0.170 nan 4.420 nan 0.000 0.219 428 P C 1.480 178.872 177.300 0.152 0.000 1.150 428 P CA 0.528 63.753 63.100 0.208 0.000 0.814 428 P CB 0.450 32.231 31.700 0.136 0.000 0.787 429 L N 0.659 121.937 121.223 0.093 0.000 2.083 429 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 429 L C 2.615 179.488 176.870 0.004 0.000 1.083 429 L CA 1.971 56.837 54.840 0.043 0.000 0.752 429 L CB -1.207 40.872 42.059 0.032 0.000 0.899 429 L HN -0.156 nan 8.230 nan 0.000 0.433 430 K N -1.480 118.899 120.400 -0.035 0.000 2.002 430 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 430 K C 2.193 178.638 176.600 -0.257 0.000 1.048 430 K CA 2.143 58.312 56.287 -0.197 0.000 0.930 430 K CB -0.538 31.756 32.500 -0.345 0.000 0.714 430 K HN 0.373 nan 8.250 nan 0.000 0.438 431 Y N 0.626 120.923 120.300 -0.005 0.000 2.181 431 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 431 Y C 2.313 178.206 175.900 -0.011 0.000 1.146 431 Y CA 1.069 59.163 58.100 -0.010 0.000 1.164 431 Y CB -0.173 38.284 38.460 -0.005 0.000 0.982 431 Y HN -0.108 nan 8.280 nan 0.000 0.515 432 V N -1.242 118.743 119.914 0.118 0.000 2.358 432 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 432 V C 2.137 178.241 176.094 0.015 0.000 1.047 432 V CA 1.385 63.720 62.300 0.059 0.000 1.035 432 V CB -0.707 31.143 31.823 0.044 0.000 0.658 432 V HN 0.226 nan 8.190 nan 0.000 0.452 433 V N 0.058 119.967 119.914 -0.009 0.000 2.307 433 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 433 V C 2.426 178.494 176.094 -0.043 0.000 1.045 433 V CA 2.077 64.356 62.300 -0.035 0.000 1.024 433 V CB -0.671 31.120 31.823 -0.053 0.000 0.651 433 V HN 0.607 nan 8.190 nan 0.000 0.449 434 E N 0.537 120.703 120.200 -0.057 0.000 2.070 434 E HA -0.263 4.086 4.350 -0.001 0.000 0.197 434 E C 2.328 178.917 176.600 -0.018 0.000 1.004 434 E CA 1.498 57.867 56.400 -0.052 0.000 0.805 434 E CB -0.422 29.232 29.700 -0.077 0.000 0.744 434 E HN 0.594 nan 8.360 nan 0.000 0.451 435 A N 1.422 124.247 122.820 0.009 0.000 1.940 435 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 435 A C 2.384 179.968 177.584 -0.001 0.000 1.176 435 A CA 1.856 53.901 52.037 0.013 0.000 0.631 435 A CB -0.654 18.363 19.000 0.029 0.000 0.814 435 A HN 0.309 nan 8.150 nan 0.000 0.446 436 A N -0.282 122.534 122.820 -0.006 0.000 1.898 436 A HA 0.228 4.547 4.320 -0.001 0.000 0.216 436 A C 2.510 180.086 177.584 -0.014 0.000 1.181 436 A CA 1.887 53.919 52.037 -0.009 0.000 0.620 436 A CB -1.013 17.980 19.000 -0.011 0.000 0.819 436 A HN 1.051 nan 8.150 nan 0.000 0.442 437 A N -0.223 122.583 122.820 -0.024 0.000 1.883 437 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 437 A C 1.967 179.539 177.584 -0.020 0.000 1.186 437 A CA 2.077 54.097 52.037 -0.029 0.000 0.624 437 A CB -0.582 18.392 19.000 -0.043 0.000 0.822 437 A HN 0.594 nan 8.150 nan 0.000 0.444 438 E N -0.167 120.024 120.200 -0.016 0.000 2.110 438 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 438 E C 1.656 178.252 176.600 -0.007 0.000 0.988 438 E CA 1.471 57.865 56.400 -0.011 0.000 0.804 438 E CB -0.243 29.453 29.700 -0.006 0.000 0.745 438 E HN 0.821 nan 8.360 nan 0.000 0.458 439 I N -2.282 118.284 120.570 -0.005 0.000 3.883 439 I HA 0.138 4.308 4.170 -0.001 0.000 0.326 439 I C 1.825 177.941 176.117 -0.001 0.000 1.283 439 I CA -0.024 61.274 61.300 -0.003 0.000 1.161 439 I CB 0.060 38.059 38.000 -0.003 0.000 1.012 439 I HN -0.086 nan 8.210 nan 0.000 0.421 440 K N 2.440 122.839 120.400 -0.002 0.000 2.173 440 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 440 K C 0.929 177.531 176.600 0.004 0.000 1.046 440 K CA 2.371 58.658 56.287 0.001 0.000 0.929 440 K CB -0.311 32.186 32.500 -0.005 0.000 0.720 440 K HN 0.559 nan 8.250 nan 0.000 0.453 441 N N 0.176 118.876 118.700 0.001 0.000 2.322 441 N HA 0.002 4.741 4.740 -0.001 0.000 0.194 441 N C 0.428 175.940 175.510 0.002 0.000 1.126 441 N CA 0.043 53.094 53.050 0.003 0.000 0.845 441 N CB 0.510 38.997 38.487 0.000 0.000 0.976 441 N HN 0.315 nan 8.380 nan 0.000 0.475 442 E N 0.110 120.312 120.200 0.002 0.000 2.447 442 E HA 0.043 4.392 4.350 -0.001 0.000 0.195 442 E C 0.398 176.999 176.600 0.002 0.000 1.028 442 E CA 0.134 56.535 56.400 0.001 0.000 0.876 442 E CB 0.556 30.256 29.700 -0.001 0.000 0.885 442 E HN 0.249 nan 8.360 nan 0.000 0.500 443 I N 0.000 120.574 120.570 0.006 0.000 2.984 443 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 443 I CA 0.000 61.305 61.300 0.009 0.000 1.566 443 I CB 0.000 38.014 38.000 0.023 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494