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 1kyw_1_C DATA FIRST_RESID 5 DATA SEQUENCE GETQITPTHI SDEEANLFAM QLASASVLPM ILKSALELDL LEIIAKAGPG DATA SEQUENCE AQISPIEIAS QLPTTNPDAP VMLDRMLRLL ACYIILTCSV RTQQDGKVQR DATA SEQUENCE LYGLATVAKY LVKNEDGVSI SALNLMNQDK VLMESWYHLK DAVLDGGIPF DATA SEQUENCE NKAYGMTAFE YHGTDPRFNK VFNKGMSDHS TITMKKILET YTGFEGLKSL DATA SEQUENCE VDVGGGTGAV INTIVSKYPT IKGINFDLPH VIEDAPSYPG VEHVGGDMFV DATA SEQUENCE SIPKADAVFM KWICHDWSDE HCLKFLKNCY EALPDNGKVI VAECILPVAP DATA SEQUENCE DSSLATKGVV HIDVIMLAHN PGGKERTQKE FEDLAKGAGF QGFKVHCNAF DATA SEQUENCE NTYIMEFLKK V 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 174.904 174.900 0.007 0.000 0.946 5 G CA 0.000 45.108 45.100 0.014 0.000 0.502 6 E N -1.064 119.140 120.200 0.008 0.000 2.339 6 E HA 0.657 5.007 4.350 -0.001 0.000 0.262 6 E C 0.747 177.349 176.600 0.003 0.000 0.934 6 E CA 0.110 56.511 56.400 0.001 0.000 0.802 6 E CB 1.692 31.392 29.700 -0.001 0.000 1.275 6 E HN 0.659 nan 8.360 nan 0.000 0.427 7 T N 0.693 115.243 114.554 -0.006 0.000 12.320 7 T HA -0.336 4.013 4.350 -0.001 0.000 0.419 7 T C 0.757 175.456 174.700 -0.001 0.000 1.443 7 T CA 2.231 64.325 62.100 -0.010 0.000 2.389 7 T CB -0.880 67.982 68.868 -0.010 0.000 2.854 7 T HN 0.484 nan 8.240 nan 0.000 0.830 8 Q N 1.318 121.127 119.800 0.015 0.000 2.405 8 Q HA -0.262 4.077 4.340 -0.001 0.000 0.265 8 Q C 0.861 176.890 176.000 0.049 0.000 1.096 8 Q CA 1.554 57.375 55.803 0.031 0.000 0.982 8 Q CB -1.769 26.981 28.738 0.021 0.000 1.426 8 Q HN 0.895 nan 8.270 nan 0.000 0.527 9 I N -3.161 117.430 120.570 0.036 0.000 1.740 9 I HA -0.401 3.769 4.170 -0.001 0.000 0.306 9 I C 0.286 176.397 176.117 -0.009 0.000 3.166 9 I CA 1.573 62.906 61.300 0.056 0.000 1.047 9 I CB -1.434 36.752 38.000 0.310 0.000 2.557 9 I HN 0.453 nan 8.210 nan 0.000 0.688 10 T N 1.786 116.424 114.554 0.140 0.000 2.891 10 T HA 0.337 4.686 4.350 -0.001 0.000 0.258 10 T C -1.804 172.887 174.700 -0.014 0.000 0.942 10 T CA -0.945 61.216 62.100 0.101 0.000 1.200 10 T CB -0.353 68.639 68.868 0.206 0.000 0.922 10 T HN 0.204 nan 8.240 nan 0.000 0.585 11 P HA 0.052 nan 4.420 nan 0.000 0.279 11 P C 1.150 178.424 177.300 -0.044 0.000 1.278 11 P CA -0.188 62.886 63.100 -0.043 0.000 0.846 11 P CB 0.239 31.924 31.700 -0.024 0.000 1.218 12 T N -2.286 112.271 114.554 0.006 0.000 3.069 12 T HA 0.049 4.399 4.350 -0.001 0.000 0.252 12 T C 0.031 174.767 174.700 0.060 0.000 1.053 12 T CA 0.351 62.458 62.100 0.012 0.000 0.964 12 T CB -0.461 68.414 68.868 0.012 0.000 1.005 12 T HN 0.532 nan 8.240 nan 0.000 0.532 13 H N 0.539 119.545 119.070 -0.108 0.000 3.017 13 H HA 0.472 5.027 4.556 -0.001 0.000 0.340 13 H C -1.955 173.292 175.328 -0.136 0.000 1.014 13 H CA -1.209 54.779 56.048 -0.101 0.000 1.341 13 H CB 0.787 30.511 29.762 -0.063 0.000 1.739 13 H HN 0.059 nan 8.280 nan 0.000 0.506 14 I N 4.063 124.400 120.570 -0.388 0.000 2.411 14 I HA 0.261 4.430 4.170 -0.001 0.000 0.284 14 I C -0.104 175.849 176.117 -0.274 0.000 1.012 14 I CA 0.096 61.146 61.300 -0.417 0.000 1.119 14 I CB 1.634 39.376 38.000 -0.429 0.000 1.261 14 I HN 0.719 nan 8.210 nan 0.000 0.448 15 S N 4.786 120.316 115.700 -0.284 0.000 2.305 15 S HA 0.192 4.661 4.470 -0.001 0.000 0.239 15 S C 0.660 175.222 174.600 -0.062 0.000 1.259 15 S CA 0.656 58.772 58.200 -0.140 0.000 0.998 15 S CB 0.603 63.730 63.200 -0.123 0.000 0.967 15 S HN 0.740 nan 8.310 nan 0.000 0.469 16 D N -0.542 119.838 120.400 -0.033 0.000 2.455 16 D HA 0.131 4.770 4.640 -0.001 0.000 0.228 16 D C 1.609 177.906 176.300 -0.005 0.000 1.070 16 D CA 0.385 54.380 54.000 -0.009 0.000 0.881 16 D CB -0.001 40.797 40.800 -0.003 0.000 1.087 16 D HN 0.619 nan 8.370 nan 0.000 0.498 17 E N 1.209 121.402 120.200 -0.012 0.000 2.371 17 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 17 E C 1.032 177.629 176.600 -0.006 0.000 1.012 17 E CA 0.647 57.043 56.400 -0.006 0.000 0.860 17 E CB -0.424 29.273 29.700 -0.005 0.000 0.811 17 E HN 0.448 nan 8.360 nan 0.000 0.502 18 E N 0.532 120.721 120.200 -0.018 0.000 2.501 18 E HA 0.374 4.723 4.350 -0.001 0.000 0.200 18 E C 1.373 177.995 176.600 0.037 0.000 1.016 18 E CA 0.209 56.602 56.400 -0.011 0.000 0.921 18 E CB 0.536 30.196 29.700 -0.066 0.000 1.034 18 E HN 0.216 nan 8.360 nan 0.000 0.468 19 A N 2.190 125.038 122.820 0.047 0.000 1.873 19 A HA -0.267 4.052 4.320 -0.001 0.000 0.215 19 A C 2.109 179.750 177.584 0.095 0.000 1.186 19 A CA 1.839 53.935 52.037 0.098 0.000 0.616 19 A CB -0.856 18.181 19.000 0.061 0.000 0.823 19 A HN 0.379 nan 8.150 nan 0.000 0.442 20 N N 0.084 118.814 118.700 0.050 0.000 2.036 20 N HA -0.163 4.577 4.740 -0.001 0.000 0.195 20 N C 1.604 177.143 175.510 0.048 0.000 1.037 20 N CA 2.019 55.088 53.050 0.032 0.000 0.855 20 N CB -0.406 38.092 38.487 0.019 0.000 1.033 20 N HN 0.450 nan 8.380 nan 0.000 0.423 21 L N -0.718 120.544 121.223 0.064 0.000 2.042 21 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 21 L C 2.218 179.179 176.870 0.151 0.000 1.076 21 L CA 1.339 56.226 54.840 0.079 0.000 0.749 21 L CB -0.621 41.473 42.059 0.059 0.000 0.893 21 L HN 0.324 nan 8.230 nan 0.000 0.432 22 F N 0.469 120.407 119.950 -0.019 0.000 2.134 22 F HA -0.255 4.271 4.527 -0.001 0.000 0.299 22 F C 2.508 178.304 175.800 -0.007 0.000 1.097 22 F CA 0.971 58.963 58.000 -0.014 0.000 1.264 22 F CB 0.065 39.050 39.000 -0.025 0.000 1.001 22 F HN 0.046 nan 8.300 nan 0.000 0.479 23 A N 0.587 123.352 122.820 -0.091 0.000 1.933 23 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 23 A C 2.101 179.612 177.584 -0.122 0.000 1.175 23 A CA 1.614 53.530 52.037 -0.202 0.000 0.628 23 A CB -0.631 18.302 19.000 -0.112 0.000 0.814 23 A HN 0.416 nan 8.150 nan 0.000 0.444 24 M N -0.643 118.936 119.600 -0.036 0.000 2.117 24 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 24 M C 2.307 178.607 176.300 -0.001 0.000 1.065 24 M CA 1.946 57.238 55.300 -0.013 0.000 1.114 24 M CB -1.381 31.228 32.600 0.015 0.000 1.361 24 M HN 0.730 nan 8.290 nan 0.000 0.408 25 Q N 0.356 120.180 119.800 0.039 0.000 2.124 25 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 25 Q C 2.026 178.034 176.000 0.013 0.000 0.977 25 Q CA 1.284 57.139 55.803 0.087 0.000 0.850 25 Q CB -0.046 28.821 28.738 0.214 0.000 0.901 25 Q HN 0.490 nan 8.270 nan 0.000 0.429 26 L N 0.080 121.237 121.223 -0.109 0.000 2.141 26 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 26 L C 2.523 179.321 176.870 -0.120 0.000 1.094 26 L CA 0.700 55.437 54.840 -0.173 0.000 0.763 26 L CB -0.500 41.338 42.059 -0.369 0.000 0.908 26 L HN 0.288 nan 8.230 nan 0.000 0.437 27 A N -0.175 122.589 122.820 -0.094 0.000 1.933 27 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 27 A C 2.076 179.630 177.584 -0.049 0.000 1.175 27 A CA 1.912 53.907 52.037 -0.069 0.000 0.628 27 A CB -0.337 18.632 19.000 -0.052 0.000 0.814 27 A HN 0.485 nan 8.150 nan 0.000 0.444 28 S N -2.030 113.651 115.700 -0.033 0.000 2.843 28 S HA 0.574 5.044 4.470 -0.001 0.000 0.249 28 S C 1.171 175.756 174.600 -0.024 0.000 1.047 28 S CA 0.484 58.670 58.200 -0.023 0.000 1.042 28 S CB 0.246 63.444 63.200 -0.004 0.000 0.936 28 S HN 0.763 nan 8.310 nan 0.000 0.531 29 A N 2.432 125.229 122.820 -0.039 0.000 2.076 29 A HA -0.062 4.257 4.320 -0.001 0.000 0.220 29 A C 2.331 179.864 177.584 -0.085 0.000 1.160 29 A CA 1.680 53.690 52.037 -0.045 0.000 0.653 29 A CB -1.125 17.844 19.000 -0.052 0.000 0.801 29 A HN 1.004 nan 8.150 nan 0.000 0.455 30 S N -0.660 114.989 115.700 -0.086 0.000 2.469 30 S HA -0.090 4.380 4.470 -0.001 0.000 0.238 30 S C 1.592 176.146 174.600 -0.075 0.000 0.998 30 S CA 1.096 59.241 58.200 -0.091 0.000 0.957 30 S CB -0.737 62.418 63.200 -0.074 0.000 0.764 30 S HN 0.241 nan 8.310 nan 0.000 0.514 31 V N 1.258 121.134 119.914 -0.064 0.000 2.469 31 V HA -0.132 3.987 4.120 -0.001 0.000 0.251 31 V C 2.369 178.404 176.094 -0.098 0.000 1.064 31 V CA 1.864 64.131 62.300 -0.055 0.000 1.066 31 V CB -0.647 31.162 31.823 -0.023 0.000 0.667 31 V HN 0.542 nan 8.190 nan 0.000 0.461 32 L N 1.224 122.340 121.223 -0.179 0.000 2.007 32 L HA 0.041 4.380 4.340 -0.001 0.000 0.205 32 L C 0.051 176.819 176.870 -0.169 0.000 1.073 32 L CA 2.185 56.859 54.840 -0.277 0.000 0.744 32 L CB -1.817 39.913 42.059 -0.547 0.000 0.898 32 L HN 0.230 nan 8.230 nan 0.000 0.435 33 P HA -0.207 nan 4.420 nan 0.000 0.215 33 P C 1.801 179.074 177.300 -0.044 0.000 1.157 33 P CA 1.838 64.893 63.100 -0.075 0.000 0.874 33 P CB -0.273 31.388 31.700 -0.065 0.000 0.790 34 M N -1.205 118.371 119.600 -0.039 0.000 2.117 34 M HA -0.086 4.393 4.480 -0.001 0.000 0.262 34 M C 2.268 178.558 176.300 -0.017 0.000 1.065 34 M CA 1.220 56.511 55.300 -0.014 0.000 1.114 34 M CB -1.690 30.906 32.600 -0.007 0.000 1.361 34 M HN -0.072 nan 8.290 nan 0.000 0.408 35 I N -0.223 120.326 120.570 -0.034 0.000 2.286 35 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 35 I C 2.506 178.604 176.117 -0.031 0.000 1.104 35 I CA 0.892 62.173 61.300 -0.031 0.000 1.397 35 I CB -1.085 36.893 38.000 -0.037 0.000 1.072 35 I HN 0.274 nan 8.210 nan 0.000 0.417 36 L N 1.086 122.285 121.223 -0.041 0.000 2.012 36 L HA -0.276 4.063 4.340 -0.001 0.000 0.210 36 L C 2.614 179.477 176.870 -0.011 0.000 1.073 36 L CA 1.912 56.734 54.840 -0.030 0.000 0.748 36 L CB -0.451 41.586 42.059 -0.037 0.000 0.891 36 L HN 0.282 nan 8.230 nan 0.000 0.431 37 K N -0.482 119.916 120.400 -0.004 0.000 2.009 37 K HA -0.190 4.130 4.320 -0.001 0.000 0.210 37 K C 2.032 178.640 176.600 0.013 0.000 1.049 37 K CA 2.085 58.379 56.287 0.013 0.000 0.929 37 K CB -0.035 32.480 32.500 0.026 0.000 0.714 37 K HN 0.260 nan 8.250 nan 0.000 0.440 38 S N 0.578 116.282 115.700 0.008 0.000 2.387 38 S HA -0.187 4.282 4.470 -0.001 0.000 0.230 38 S C 2.008 176.609 174.600 0.001 0.000 1.035 38 S CA 1.303 59.507 58.200 0.007 0.000 1.014 38 S CB -0.333 62.869 63.200 0.003 0.000 0.836 38 S HN 0.543 nan 8.310 nan 0.000 0.466 39 A N 1.110 123.925 122.820 -0.009 0.000 1.930 39 A HA 0.050 4.370 4.320 -0.001 0.000 0.217 39 A C 2.088 179.669 177.584 -0.004 0.000 1.175 39 A CA 1.016 53.044 52.037 -0.015 0.000 0.627 39 A CB -0.566 18.417 19.000 -0.029 0.000 0.815 39 A HN 0.462 nan 8.150 nan 0.000 0.443 40 L N -0.842 120.383 121.223 0.003 0.000 2.109 40 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 40 L C 2.420 179.299 176.870 0.015 0.000 1.086 40 L CA 1.197 56.044 54.840 0.011 0.000 0.760 40 L CB -0.500 41.569 42.059 0.016 0.000 0.910 40 L HN 0.425 nan 8.230 nan 0.000 0.437 41 E N 0.170 120.380 120.200 0.017 0.000 2.204 41 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 41 E C 1.924 178.534 176.600 0.016 0.000 0.990 41 E CA 0.904 57.316 56.400 0.021 0.000 0.821 41 E CB 0.022 29.737 29.700 0.025 0.000 0.750 41 E HN 0.483 nan 8.360 nan 0.000 0.477 42 L N 0.253 121.483 121.223 0.011 0.000 2.607 42 L HA 0.047 4.386 4.340 -0.001 0.000 0.228 42 L C 0.061 176.935 176.870 0.008 0.000 1.123 42 L CA -0.125 54.719 54.840 0.008 0.000 0.890 42 L CB 0.386 42.446 42.059 0.003 0.000 1.103 42 L HN -0.010 nan 8.230 nan 0.000 0.468 43 D N -0.410 119.995 120.400 0.009 0.000 2.911 43 D HA -0.221 4.418 4.640 -0.001 0.000 0.227 43 D C 1.204 177.508 176.300 0.007 0.000 1.164 43 D CA 0.610 54.616 54.000 0.010 0.000 0.782 43 D CB -0.978 39.829 40.800 0.012 0.000 1.094 43 D HN 0.225 nan 8.370 nan 0.000 0.425 44 L N -0.583 120.640 121.223 0.001 0.000 2.131 44 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 44 L C 2.556 179.428 176.870 0.003 0.000 1.092 44 L CA 0.822 55.660 54.840 -0.003 0.000 0.759 44 L CB -0.343 41.703 42.059 -0.022 0.000 0.903 44 L HN 0.268 nan 8.230 nan 0.000 0.435 45 L N -0.852 120.374 121.223 0.005 0.000 2.072 45 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 45 L C 2.729 179.608 176.870 0.016 0.000 1.079 45 L CA 0.811 55.658 54.840 0.013 0.000 0.752 45 L CB -0.530 41.538 42.059 0.015 0.000 0.906 45 L HN 0.231 nan 8.230 nan 0.000 0.436 46 E N 0.601 120.809 120.200 0.013 0.000 2.077 46 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 46 E C 2.255 178.864 176.600 0.015 0.000 0.989 46 E CA 1.253 57.661 56.400 0.013 0.000 0.800 46 E CB -0.247 29.461 29.700 0.012 0.000 0.746 46 E HN 0.500 nan 8.360 nan 0.000 0.452 47 I N 0.835 121.415 120.570 0.015 0.000 2.163 47 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 47 I C 2.420 178.551 176.117 0.024 0.000 1.085 47 I CA 1.044 62.355 61.300 0.018 0.000 1.347 47 I CB -0.262 37.748 38.000 0.018 0.000 1.044 47 I HN 0.046 nan 8.210 nan 0.000 0.408 48 I N 0.535 121.122 120.570 0.028 0.000 2.394 48 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 48 I C 2.774 178.910 176.117 0.031 0.000 1.136 48 I CA 1.092 62.415 61.300 0.039 0.000 1.425 48 I CB -0.473 37.558 38.000 0.051 0.000 1.079 48 I HN 0.190 nan 8.210 nan 0.000 0.425 49 A N 1.286 124.120 122.820 0.023 0.000 1.877 49 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 49 A C 2.210 179.802 177.584 0.014 0.000 1.186 49 A CA 1.581 53.628 52.037 0.017 0.000 0.620 49 A CB -0.496 18.511 19.000 0.011 0.000 0.822 49 A HN 0.341 nan 8.150 nan 0.000 0.443 50 K N 0.062 120.471 120.400 0.015 0.000 2.520 50 K HA -0.010 4.310 4.320 -0.001 0.000 0.197 50 K C 1.698 178.307 176.600 0.014 0.000 1.043 50 K CA 0.728 57.022 56.287 0.013 0.000 0.944 50 K CB -0.287 32.221 32.500 0.013 0.000 0.770 50 K HN 0.466 nan 8.250 nan 0.000 0.480 51 A N 1.320 124.151 122.820 0.018 0.000 2.169 51 A HA 0.238 4.558 4.320 -0.001 0.000 0.212 51 A C 0.871 178.464 177.584 0.015 0.000 1.153 51 A CA 0.708 52.756 52.037 0.019 0.000 0.756 51 A CB -0.150 18.865 19.000 0.025 0.000 0.813 51 A HN 0.363 nan 8.150 nan 0.000 0.471 52 G N -0.583 108.225 108.800 0.014 0.000 2.629 52 G HA2 0.038 3.997 3.960 -0.001 0.000 0.686 52 G HA3 0.038 3.997 3.960 -0.001 0.000 0.686 52 G C -2.969 171.939 174.900 0.012 0.000 1.232 52 G CA -0.516 44.591 45.100 0.011 0.000 0.803 52 G HN 0.283 nan 8.290 nan 0.000 0.638 53 P HA 0.358 nan 4.420 nan 0.000 0.264 53 P C 1.230 178.537 177.300 0.011 0.000 1.193 53 P CA 1.754 64.859 63.100 0.010 0.000 0.763 53 P CB 0.795 32.498 31.700 0.006 0.000 0.810 54 G N 1.972 110.780 108.800 0.014 0.000 2.205 54 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.261 54 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.261 54 G C 0.460 175.369 174.900 0.015 0.000 0.980 54 G CA 0.186 45.295 45.100 0.014 0.000 0.632 54 G HN 0.913 nan 8.290 nan 0.000 0.533 55 A N -0.315 122.516 122.820 0.018 0.000 2.483 55 A HA 0.622 4.941 4.320 -0.001 0.000 0.238 55 A C 0.440 178.040 177.584 0.027 0.000 1.070 55 A CA 0.817 52.866 52.037 0.019 0.000 0.770 55 A CB 0.304 19.317 19.000 0.021 0.000 1.008 55 A HN 0.605 nan 8.150 nan 0.000 0.497 56 Q N 0.392 120.206 119.800 0.022 0.000 2.269 56 Q HA 0.522 4.861 4.340 -0.001 0.000 0.263 56 Q C -1.143 174.870 176.000 0.021 0.000 0.983 56 Q CA -0.178 55.639 55.803 0.023 0.000 0.777 56 Q CB 1.947 30.681 28.738 -0.007 0.000 1.273 56 Q HN 0.798 nan 8.270 nan 0.000 0.440 57 I N -1.141 119.460 120.570 0.053 0.000 2.740 57 I HA 0.697 4.866 4.170 -0.001 0.000 0.303 57 I C 0.261 176.432 176.117 0.089 0.000 1.044 57 I CA -0.930 60.403 61.300 0.055 0.000 1.064 57 I CB 2.042 40.076 38.000 0.058 0.000 1.249 57 I HN 0.487 nan 8.210 nan 0.000 0.433 58 S N 2.673 118.414 115.700 0.067 0.000 2.624 58 S HA 0.427 4.896 4.470 -0.001 0.000 0.263 58 S C -1.931 172.752 174.600 0.138 0.000 1.287 58 S CA -0.860 57.396 58.200 0.093 0.000 0.990 58 S CB 0.852 64.081 63.200 0.048 0.000 0.950 58 S HN 0.605 nan 8.310 nan 0.000 0.561 59 P HA 0.011 nan 4.420 nan 0.000 0.220 59 P C 1.179 178.522 177.300 0.073 0.000 1.148 59 P CA 0.975 64.150 63.100 0.126 0.000 0.803 59 P CB -0.084 31.697 31.700 0.135 0.000 0.782 60 I N -0.732 119.875 120.570 0.063 0.000 2.286 60 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 60 I C 2.225 178.366 176.117 0.039 0.000 1.104 60 I CA 1.363 62.689 61.300 0.043 0.000 1.397 60 I CB -0.700 37.321 38.000 0.035 0.000 1.072 60 I HN -0.013 nan 8.210 nan 0.000 0.417 61 E N 1.268 121.494 120.200 0.043 0.000 2.058 61 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 61 E C 2.317 178.939 176.600 0.038 0.000 0.997 61 E CA 1.395 57.818 56.400 0.038 0.000 0.801 61 E CB -0.085 29.639 29.700 0.040 0.000 0.746 61 E HN 0.457 nan 8.360 nan 0.000 0.450 62 I N 0.908 121.506 120.570 0.048 0.000 2.226 62 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 62 I C 2.507 178.641 176.117 0.028 0.000 1.100 62 I CA 1.001 62.325 61.300 0.039 0.000 1.374 62 I CB -0.276 37.751 38.000 0.044 0.000 1.057 62 I HN 0.090 nan 8.210 nan 0.000 0.413 63 A N 0.620 123.457 122.820 0.029 0.000 1.972 63 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 63 A C 2.425 180.021 177.584 0.020 0.000 1.169 63 A CA 1.918 53.968 52.037 0.022 0.000 0.635 63 A CB -0.799 18.214 19.000 0.023 0.000 0.810 63 A HN 0.538 nan 8.150 nan 0.000 0.446 64 S N -0.913 114.799 115.700 0.021 0.000 2.507 64 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 64 S C 1.433 176.042 174.600 0.016 0.000 0.988 64 S CA 1.146 59.357 58.200 0.018 0.000 0.944 64 S CB -0.198 63.013 63.200 0.018 0.000 0.762 64 S HN 0.574 nan 8.310 nan 0.000 0.526 65 Q N 0.444 120.254 119.800 0.017 0.000 2.356 65 Q HA 0.406 4.745 4.340 -0.001 0.000 0.205 65 Q C 0.354 176.363 176.000 0.014 0.000 0.901 65 Q CA 0.071 55.884 55.803 0.016 0.000 0.938 65 Q CB 0.059 28.807 28.738 0.017 0.000 1.081 65 Q HN 0.570 nan 8.270 nan 0.000 0.517 66 L N 3.164 124.395 121.223 0.014 0.000 2.399 66 L HA 0.237 4.576 4.340 -0.001 0.000 0.266 66 L C -1.632 175.245 176.870 0.012 0.000 1.114 66 L CA -1.645 53.202 54.840 0.012 0.000 0.804 66 L CB 0.505 42.570 42.059 0.011 0.000 1.146 66 L HN -0.126 nan 8.230 nan 0.000 0.451 67 P HA 0.077 nan 4.420 nan 0.000 0.226 67 P C -0.418 176.888 177.300 0.011 0.000 1.783 67 P CA 0.205 63.312 63.100 0.011 0.000 0.980 67 P CB 0.178 31.885 31.700 0.011 0.000 1.967 68 T N -0.709 113.852 114.554 0.011 0.000 2.802 68 T HA 0.411 4.760 4.350 -0.001 0.000 0.311 68 T C 0.459 175.166 174.700 0.011 0.000 1.405 68 T CA -0.175 61.932 62.100 0.011 0.000 1.016 68 T CB 1.170 70.044 68.868 0.011 0.000 1.352 68 T HN 0.079 nan 8.240 nan 0.000 0.498 69 T N -0.209 114.351 114.554 0.010 0.000 3.084 69 T HA 0.279 4.629 4.350 -0.001 0.000 0.270 69 T C 0.535 175.242 174.700 0.010 0.000 1.008 69 T CA -0.290 61.816 62.100 0.010 0.000 0.900 69 T CB -0.334 68.539 68.868 0.009 0.000 1.084 69 T HN 0.528 nan 8.240 nan 0.000 0.538 70 N N 3.656 122.363 118.700 0.010 0.000 2.394 70 N HA 0.089 4.828 4.740 -0.001 0.000 0.277 70 N C -1.709 173.808 175.510 0.012 0.000 1.346 70 N CA -1.616 51.441 53.050 0.010 0.000 0.910 70 N CB 1.094 39.587 38.487 0.010 0.000 1.201 70 N HN 0.095 nan 8.380 nan 0.000 0.488 71 P HA -0.086 nan 4.420 nan 0.000 0.221 71 P C 0.046 177.354 177.300 0.014 0.000 1.145 71 P CA 1.087 64.194 63.100 0.012 0.000 0.795 71 P CB 0.290 31.997 31.700 0.011 0.000 0.775 72 D N -1.304 119.104 120.400 0.013 0.000 2.350 72 D HA 0.092 4.732 4.640 -0.001 0.000 0.213 72 D C 1.848 178.156 176.300 0.014 0.000 1.031 72 D CA 0.442 54.450 54.000 0.014 0.000 0.861 72 D CB -0.222 40.586 40.800 0.012 0.000 0.926 72 D HN 0.066 nan 8.370 nan 0.000 0.520 73 A N 2.301 125.129 122.820 0.014 0.000 1.873 73 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 73 A C -0.181 177.413 177.584 0.016 0.000 1.193 73 A CA 1.414 53.459 52.037 0.013 0.000 0.629 73 A CB -1.534 17.473 19.000 0.013 0.000 0.826 73 A HN 0.165 nan 8.150 nan 0.000 0.447 74 P HA -0.158 nan 4.420 nan 0.000 0.215 74 P C 1.627 178.948 177.300 0.035 0.000 1.163 74 P CA 1.743 64.861 63.100 0.031 0.000 0.894 74 P CB -0.175 31.545 31.700 0.033 0.000 0.791 75 V N -1.287 118.645 119.914 0.031 0.000 2.358 75 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 75 V C 2.410 178.519 176.094 0.026 0.000 1.047 75 V CA 1.826 64.146 62.300 0.033 0.000 1.035 75 V CB -1.147 30.693 31.823 0.028 0.000 0.658 75 V HN 0.093 nan 8.190 nan 0.000 0.452 76 M N -0.736 118.874 119.600 0.017 0.000 2.117 76 M HA -0.158 4.321 4.480 -0.001 0.000 0.262 76 M C 2.178 178.477 176.300 -0.001 0.000 1.065 76 M CA 1.905 57.211 55.300 0.009 0.000 1.114 76 M CB -0.493 32.111 32.600 0.007 0.000 1.361 76 M HN 0.261 nan 8.290 nan 0.000 0.408 77 L N -0.297 120.924 121.223 -0.002 0.000 2.056 77 L HA -0.225 4.114 4.340 -0.001 0.000 0.207 77 L C 2.347 179.186 176.870 -0.051 0.000 1.078 77 L CA 1.007 55.831 54.840 -0.027 0.000 0.749 77 L CB -0.886 41.164 42.059 -0.015 0.000 0.901 77 L HN 0.342 nan 8.230 nan 0.000 0.433 78 D N 0.723 121.129 120.400 0.010 0.000 2.116 78 D HA -0.211 4.428 4.640 -0.001 0.000 0.193 78 D C 2.269 178.583 176.300 0.023 0.000 0.998 78 D CA 1.542 55.581 54.000 0.067 0.000 0.836 78 D CB 0.094 40.965 40.800 0.118 0.000 0.951 78 D HN 0.209 nan 8.370 nan 0.000 0.449 79 R N -0.727 119.783 120.500 0.017 0.000 2.092 79 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 79 R C 2.646 178.938 176.300 -0.013 0.000 1.119 79 R CA 1.115 57.225 56.100 0.017 0.000 0.970 79 R CB -0.138 30.175 30.300 0.020 0.000 0.864 79 R HN 0.309 nan 8.270 nan 0.000 0.440 80 M N -0.091 119.481 119.600 -0.047 0.000 2.123 80 M HA -0.125 4.355 4.480 -0.001 0.000 0.263 80 M C 1.727 177.956 176.300 -0.118 0.000 1.069 80 M CA 1.206 56.469 55.300 -0.062 0.000 1.133 80 M CB -0.160 32.403 32.600 -0.062 0.000 1.356 80 M HN 0.058 nan 8.290 nan 0.000 0.415 81 L N 0.213 121.283 121.223 -0.256 0.000 2.017 81 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 81 L C 2.458 179.120 176.870 -0.347 0.000 1.073 81 L CA 1.796 56.323 54.840 -0.522 0.000 0.745 81 L CB -1.438 39.855 42.059 -1.278 0.000 0.894 81 L HN 0.331 nan 8.230 nan 0.000 0.432 82 R N -0.315 120.108 120.500 -0.127 0.000 2.133 82 R HA -0.238 4.101 4.340 -0.001 0.000 0.247 82 R C 2.317 178.685 176.300 0.113 0.000 1.151 82 R CA 1.686 57.873 56.100 0.145 0.000 0.971 82 R CB -0.372 30.023 30.300 0.157 0.000 0.866 82 R HN 0.260 nan 8.270 nan 0.000 0.447 83 L N 0.726 121.993 121.223 0.074 0.000 2.027 83 L HA -0.100 4.239 4.340 -0.001 0.000 0.206 83 L C 2.005 178.993 176.870 0.197 0.000 1.074 83 L CA 1.628 56.551 54.840 0.140 0.000 0.745 83 L CB -0.337 41.778 42.059 0.094 0.000 0.898 83 L HN 0.256 nan 8.230 nan 0.000 0.433 84 L N -0.527 120.749 121.223 0.089 0.000 2.083 84 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 84 L C 2.624 179.584 176.870 0.150 0.000 1.083 84 L CA 1.184 56.082 54.840 0.098 0.000 0.752 84 L CB -1.004 41.055 42.059 0.000 0.000 0.899 84 L HN 0.402 nan 8.230 nan 0.000 0.433 85 A N -1.151 121.756 122.820 0.146 0.000 2.014 85 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 85 A C 2.316 179.970 177.584 0.117 0.000 1.163 85 A CA 1.369 53.510 52.037 0.173 0.000 0.652 85 A CB -0.911 18.258 19.000 0.282 0.000 0.808 85 A HN 0.533 nan 8.150 nan 0.000 0.449 86 C N -2.326 117.037 119.300 0.105 0.000 2.448 86 C HA 0.002 4.462 4.460 -0.001 0.000 0.280 86 C C 1.690 176.563 174.990 -0.195 0.000 1.398 86 C CA 0.462 59.459 59.018 -0.036 0.000 1.774 86 C CB -1.566 26.139 27.740 -0.059 0.000 1.888 86 C HN 0.691 nan 8.230 nan 0.000 0.519 87 Y N -0.230 120.094 120.300 0.040 0.000 2.571 87 Y HA 0.324 4.873 4.550 -0.001 0.000 0.275 87 Y C 0.834 176.754 175.900 0.034 0.000 1.179 87 Y CA -0.261 57.859 58.100 0.034 0.000 1.242 87 Y CB -0.099 38.378 38.460 0.029 0.000 1.126 87 Y HN -0.030 nan 8.280 nan 0.000 0.524 88 I N 0.129 120.765 120.570 0.109 0.000 6.532 88 I HA -0.357 3.812 4.170 -0.001 0.000 0.126 88 I C 0.709 176.887 176.117 0.101 0.000 1.811 88 I CA 0.225 61.577 61.300 0.087 0.000 2.115 88 I CB -1.685 36.346 38.000 0.053 0.000 3.474 88 I HN 0.330 nan 8.210 nan 0.000 0.192 89 I N -0.849 119.791 120.570 0.117 0.000 3.526 89 I HA 0.092 4.261 4.170 -0.001 0.000 0.294 89 I C 1.054 177.224 176.117 0.087 0.000 1.229 89 I CA 0.501 61.858 61.300 0.095 0.000 1.408 89 I CB 0.227 38.279 38.000 0.086 0.000 1.127 89 I HN 0.070 nan 8.210 nan 0.000 0.439 90 L N -0.182 121.105 121.223 0.107 0.000 2.323 90 L HA 0.443 4.782 4.340 -0.001 0.000 0.265 90 L C -0.072 176.882 176.870 0.141 0.000 1.012 90 L CA -0.726 54.193 54.840 0.132 0.000 0.820 90 L CB 2.101 44.264 42.059 0.173 0.000 1.334 90 L HN 0.020 nan 8.230 nan 0.000 0.427 91 T N -2.335 112.299 114.554 0.133 0.000 2.943 91 T HA 0.591 4.940 4.350 -0.001 0.000 0.284 91 T C -0.661 174.089 174.700 0.084 0.000 1.015 91 T CA -0.735 61.418 62.100 0.087 0.000 1.042 91 T CB 1.888 70.787 68.868 0.053 0.000 1.055 91 T HN 0.664 nan 8.240 nan 0.000 0.500 92 C N 1.512 120.815 119.300 0.005 0.000 2.811 92 C HA 0.724 5.184 4.460 -0.001 0.000 0.352 92 C C -0.597 174.315 174.990 -0.129 0.000 1.098 92 C CA -0.344 58.597 59.018 -0.128 0.000 1.295 92 C CB 0.749 28.408 27.740 -0.136 0.000 1.758 92 C HN 1.030 nan 8.230 nan 0.000 0.488 93 S N 3.064 118.659 115.700 -0.174 0.000 2.472 93 S HA 0.709 5.178 4.470 -0.001 0.000 0.303 93 S C -0.705 173.810 174.600 -0.142 0.000 1.099 93 S CA -0.466 57.663 58.200 -0.118 0.000 1.077 93 S CB 1.692 64.840 63.200 -0.086 0.000 1.031 93 S HN 0.687 nan 8.310 nan 0.000 0.487 94 V N 4.944 124.801 119.914 -0.095 0.000 2.313 94 V HA 0.486 4.605 4.120 -0.001 0.000 0.278 94 V C 0.188 176.249 176.094 -0.055 0.000 1.017 94 V CA -0.762 61.489 62.300 -0.082 0.000 0.823 94 V CB 0.538 32.327 31.823 -0.057 0.000 1.010 94 V HN 0.858 nan 8.190 nan 0.000 0.443 95 R N 2.250 122.718 120.500 -0.052 0.000 2.711 95 R HA 0.768 5.107 4.340 -0.001 0.000 0.284 95 R C -0.348 175.938 176.300 -0.024 0.000 0.968 95 R CA -0.538 55.541 56.100 -0.034 0.000 0.924 95 R CB 1.711 31.992 30.300 -0.032 0.000 1.162 95 R HN 0.560 nan 8.270 nan 0.000 0.465 96 T N 0.104 114.648 114.554 -0.017 0.000 2.806 96 T HA 0.196 4.545 4.350 -0.001 0.000 0.290 96 T C -0.058 174.637 174.700 -0.008 0.000 0.966 96 T CA -0.764 61.330 62.100 -0.010 0.000 1.060 96 T CB 1.539 70.402 68.868 -0.008 0.000 0.927 96 T HN 0.571 nan 8.240 nan 0.000 0.485 97 Q N 0.801 120.598 119.800 -0.005 0.000 2.180 97 Q HA 0.310 4.650 4.340 -0.001 0.000 0.241 97 Q C 1.475 177.474 176.000 -0.001 0.000 0.970 97 Q CA -0.462 55.339 55.803 -0.002 0.000 0.919 97 Q CB 1.058 29.796 28.738 -0.000 0.000 1.222 97 Q HN 0.739 nan 8.270 nan 0.000 0.482 98 Q N 0.299 120.099 119.800 0.000 0.000 2.248 98 Q HA -0.178 4.161 4.340 -0.001 0.000 0.208 98 Q C 0.216 176.217 176.000 0.002 0.000 0.984 98 Q CA 1.534 57.338 55.803 0.001 0.000 0.875 98 Q CB 0.130 28.869 28.738 0.002 0.000 0.910 98 Q HN 0.664 nan 8.270 nan 0.000 0.433 99 D N -1.515 118.887 120.400 0.003 0.000 2.319 99 D HA 0.048 4.688 4.640 -0.001 0.000 0.230 99 D C 1.131 177.432 176.300 0.003 0.000 1.094 99 D CA 0.732 54.734 54.000 0.004 0.000 0.856 99 D CB -0.006 40.797 40.800 0.005 0.000 0.915 99 D HN 0.269 nan 8.370 nan 0.000 0.517 100 G N 0.231 109.032 108.800 0.002 0.000 2.212 100 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.266 100 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.266 100 G C 0.269 175.170 174.900 0.002 0.000 0.978 100 G CA 0.284 45.385 45.100 0.001 0.000 0.632 100 G HN 0.372 nan 8.290 nan 0.000 0.537 101 K N 0.827 121.229 120.400 0.003 0.000 2.144 101 K HA 0.562 4.881 4.320 -0.001 0.000 0.270 101 K C 0.858 177.459 176.600 0.001 0.000 1.005 101 K CA -0.157 56.132 56.287 0.004 0.000 0.932 101 K CB 1.971 34.475 32.500 0.007 0.000 1.021 101 K HN 0.741 nan 8.250 nan 0.000 0.462 102 V N -0.392 119.523 119.914 0.001 0.000 2.583 102 V HA 0.285 4.404 4.120 -0.001 0.000 0.287 102 V C 0.040 176.131 176.094 -0.005 0.000 1.051 102 V CA -0.634 61.663 62.300 -0.005 0.000 1.010 102 V CB 0.873 32.692 31.823 -0.007 0.000 0.988 102 V HN 0.753 nan 8.190 nan 0.000 0.478 103 Q N 3.344 123.133 119.800 -0.017 0.000 2.365 103 Q HA 0.575 4.914 4.340 -0.001 0.000 0.269 103 Q C -0.814 175.147 176.000 -0.064 0.000 1.061 103 Q CA -0.913 54.877 55.803 -0.021 0.000 0.816 103 Q CB 2.255 30.985 28.738 -0.014 0.000 1.325 103 Q HN 0.887 nan 8.270 nan 0.000 0.446 104 R N 2.485 122.928 120.500 -0.095 0.000 2.474 104 R HA 0.577 4.916 4.340 -0.001 0.000 0.295 104 R C -0.915 175.171 176.300 -0.357 0.000 0.980 104 R CA -0.455 55.480 56.100 -0.274 0.000 0.934 104 R CB 1.167 31.253 30.300 -0.356 0.000 1.101 104 R HN 0.514 nan 8.270 nan 0.000 0.469 105 L N 3.483 124.441 121.223 -0.441 0.000 2.356 105 L HA 0.480 4.820 4.340 -0.001 0.000 0.277 105 L C -1.174 175.452 176.870 -0.407 0.000 0.996 105 L CA -0.849 53.822 54.840 -0.283 0.000 0.822 105 L CB 1.199 43.180 42.059 -0.129 0.000 1.256 105 L HN 0.519 nan 8.230 nan 0.000 0.413 106 Y N 1.022 121.331 120.300 0.016 0.000 2.352 106 Y HA 0.748 5.298 4.550 -0.001 0.000 0.339 106 Y C 0.688 176.599 175.900 0.018 0.000 0.992 106 Y CA -0.660 57.451 58.100 0.019 0.000 1.100 106 Y CB 2.248 40.721 38.460 0.022 0.000 1.192 106 Y HN 0.580 nan 8.280 nan 0.000 0.458 107 G N 2.139 111.039 108.800 0.166 0.000 2.658 107 G HA2 0.642 4.602 3.960 -0.001 0.000 0.292 107 G HA3 0.642 4.602 3.960 -0.001 0.000 0.292 107 G C -1.538 173.421 174.900 0.098 0.000 1.320 107 G CA -1.141 44.020 45.100 0.102 0.000 0.933 107 G HN 0.545 nan 8.290 nan 0.000 0.476 108 L N 0.705 121.969 121.223 0.068 0.000 2.380 108 L HA 0.521 4.861 4.340 -0.001 0.000 0.273 108 L C 0.876 177.780 176.870 0.057 0.000 1.138 108 L CA -0.545 54.331 54.840 0.060 0.000 0.832 108 L CB 1.208 43.293 42.059 0.042 0.000 1.124 108 L HN 0.597 nan 8.230 nan 0.000 0.454 109 A N 2.024 124.881 122.820 0.062 0.000 2.295 109 A HA 0.430 4.749 4.320 -0.001 0.000 0.318 109 A C 1.164 178.784 177.584 0.060 0.000 1.134 109 A CA -0.398 51.675 52.037 0.060 0.000 0.827 109 A CB 0.989 20.029 19.000 0.067 0.000 1.136 109 A HN 0.866 nan 8.150 nan 0.000 0.493 110 T N 1.082 115.671 114.554 0.058 0.000 2.656 110 T HA -0.237 4.113 4.350 -0.001 0.000 0.262 110 T C 1.782 176.543 174.700 0.102 0.000 1.070 110 T CA 2.360 64.502 62.100 0.070 0.000 1.160 110 T CB -0.482 68.429 68.868 0.072 0.000 0.855 110 T HN 0.439 nan 8.240 nan 0.000 0.456 111 V N 1.459 121.434 119.914 0.103 0.000 2.626 111 V HA -0.103 4.016 4.120 -0.001 0.000 0.252 111 V C 2.711 178.882 176.094 0.128 0.000 1.067 111 V CA 1.324 63.703 62.300 0.132 0.000 1.081 111 V CB -1.118 30.751 31.823 0.078 0.000 0.686 111 V HN 0.607 nan 8.190 nan 0.000 0.468 112 A N -0.289 122.583 122.820 0.086 0.000 2.234 112 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 112 A C 2.176 179.793 177.584 0.055 0.000 1.167 112 A CA 1.825 53.902 52.037 0.066 0.000 0.698 112 A CB -0.458 18.574 19.000 0.053 0.000 0.779 112 A HN 0.598 nan 8.150 nan 0.000 0.475 113 K N -0.605 119.830 120.400 0.059 0.000 1.965 113 K HA -0.200 4.119 4.320 -0.001 0.000 0.220 113 K C 1.306 177.867 176.600 -0.064 0.000 1.046 113 K CA 1.995 58.258 56.287 -0.039 0.000 0.974 113 K CB -0.487 31.961 32.500 -0.086 0.000 0.738 113 K HN 0.418 nan 8.250 nan 0.000 0.444 114 Y N 1.133 121.426 120.300 -0.011 0.000 2.738 114 Y HA -0.109 4.440 4.550 -0.001 0.000 0.293 114 Y C 1.549 177.444 175.900 -0.008 0.000 1.156 114 Y CA 0.609 58.699 58.100 -0.016 0.000 1.410 114 Y CB -0.175 38.252 38.460 -0.054 0.000 0.966 114 Y HN 0.160 nan 8.280 nan 0.000 0.568 115 L N -1.137 120.152 121.223 0.110 0.000 2.640 115 L HA 0.146 4.485 4.340 -0.001 0.000 0.230 115 L C 0.034 176.927 176.870 0.039 0.000 1.123 115 L CA -0.123 54.759 54.840 0.069 0.000 0.900 115 L CB 0.286 42.380 42.059 0.057 0.000 1.146 115 L HN -0.145 nan 8.230 nan 0.000 0.484 116 V N 0.229 120.155 119.914 0.020 0.000 2.481 116 V HA 0.123 4.243 4.120 -0.001 0.000 0.286 116 V C 0.870 176.965 176.094 0.002 0.000 1.042 116 V CA -0.692 61.611 62.300 0.005 0.000 0.928 116 V CB 1.600 33.417 31.823 -0.010 0.000 0.986 116 V HN 0.182 nan 8.190 nan 0.000 0.462 117 K N 3.323 123.728 120.400 0.009 0.000 2.914 117 K HA -0.070 4.250 4.320 -0.001 0.000 0.246 117 K C 1.734 178.336 176.600 0.003 0.000 0.949 117 K CA -0.000 56.294 56.287 0.012 0.000 1.136 117 K CB -0.458 32.050 32.500 0.014 0.000 0.976 117 K HN 0.651 nan 8.250 nan 0.000 0.473 118 N N 2.402 121.095 118.700 -0.011 0.000 2.023 118 N HA -0.252 4.488 4.740 -0.001 0.000 0.200 118 N C -0.172 175.335 175.510 -0.006 0.000 1.048 118 N CA 1.465 54.504 53.050 -0.019 0.000 0.872 118 N CB 0.013 38.472 38.487 -0.048 0.000 1.070 118 N HN 0.336 nan 8.380 nan 0.000 0.441 119 E N 1.485 121.685 120.200 -0.000 0.000 2.026 119 E HA -0.050 4.299 4.350 -0.001 0.000 0.249 119 E C -0.671 175.940 176.600 0.019 0.000 1.273 119 E CA 0.203 56.612 56.400 0.015 0.000 0.991 119 E CB -0.567 29.154 29.700 0.034 0.000 1.076 119 E HN 0.306 nan 8.360 nan 0.000 0.438 120 D N 2.142 122.550 120.400 0.013 0.000 2.782 120 D HA -0.229 4.411 4.640 -0.001 0.000 0.231 120 D C 0.832 177.141 176.300 0.014 0.000 1.163 120 D CA 1.268 55.275 54.000 0.012 0.000 0.680 120 D CB -1.268 39.540 40.800 0.013 0.000 1.062 120 D HN 0.826 nan 8.370 nan 0.000 0.425 121 G N -2.342 106.467 108.800 0.014 0.000 2.137 121 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.237 121 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.237 121 G C 0.198 175.112 174.900 0.023 0.000 1.002 121 G CA -0.009 45.100 45.100 0.016 0.000 0.702 121 G HN 0.646 nan 8.290 nan 0.000 0.515 122 V N 1.124 121.056 119.914 0.030 0.000 2.435 122 V HA 0.869 4.989 4.120 -0.001 0.000 0.290 122 V C 0.446 176.574 176.094 0.056 0.000 1.030 122 V CA 0.310 62.637 62.300 0.046 0.000 0.881 122 V CB 1.648 33.504 31.823 0.055 0.000 0.983 122 V HN 1.414 nan 8.190 nan 0.000 0.445 123 S N 3.828 119.569 115.700 0.069 0.000 2.578 123 S HA 0.478 4.948 4.470 -0.001 0.000 0.272 123 S C 0.159 174.811 174.600 0.087 0.000 1.145 123 S CA -0.762 57.488 58.200 0.083 0.000 0.835 123 S CB 0.981 64.215 63.200 0.058 0.000 1.104 123 S HN 0.379 nan 8.310 nan 0.000 0.458 124 I N 1.680 122.311 120.570 0.102 0.000 2.850 124 I HA -0.115 4.055 4.170 -0.001 0.000 0.266 124 I C 2.244 178.378 176.117 0.029 0.000 1.257 124 I CA 0.738 62.073 61.300 0.059 0.000 1.465 124 I CB -0.505 37.522 38.000 0.045 0.000 1.091 124 I HN 0.717 nan 8.210 nan 0.000 0.467 125 S N 0.854 116.578 115.700 0.040 0.000 2.400 125 S HA -0.203 4.267 4.470 -0.001 0.000 0.232 125 S C 2.296 176.909 174.600 0.023 0.000 1.025 125 S CA 1.398 59.615 58.200 0.029 0.000 0.993 125 S CB -0.173 63.046 63.200 0.031 0.000 0.808 125 S HN 0.611 nan 8.310 nan 0.000 0.478 126 A N 0.851 123.685 122.820 0.023 0.000 1.972 126 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 126 A C 1.956 179.543 177.584 0.005 0.000 1.169 126 A CA 1.087 53.133 52.037 0.015 0.000 0.635 126 A CB -0.497 18.510 19.000 0.011 0.000 0.810 126 A HN 0.398 nan 8.150 nan 0.000 0.446 127 L N 0.604 121.821 121.223 -0.010 0.000 2.046 127 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 127 L C 2.402 179.276 176.870 0.008 0.000 1.077 127 L CA 1.877 56.699 54.840 -0.031 0.000 0.747 127 L CB -0.858 41.139 42.059 -0.104 0.000 0.896 127 L HN 0.577 nan 8.230 nan 0.000 0.432 128 N N 0.111 118.819 118.700 0.013 0.000 2.142 128 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 128 N C 1.943 177.485 175.510 0.052 0.000 1.023 128 N CA 1.265 54.334 53.050 0.031 0.000 0.852 128 N CB 0.006 38.505 38.487 0.020 0.000 0.998 128 N HN 0.334 nan 8.380 nan 0.000 0.424 129 L N 0.500 121.752 121.223 0.049 0.000 2.131 129 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 129 L C 2.709 179.641 176.870 0.102 0.000 1.092 129 L CA 0.882 55.761 54.840 0.066 0.000 0.759 129 L CB -0.280 41.809 42.059 0.050 0.000 0.903 129 L HN 0.304 nan 8.230 nan 0.000 0.435 130 M N 0.036 119.694 119.600 0.096 0.000 2.115 130 M HA -0.178 4.302 4.480 -0.001 0.000 0.261 130 M C 1.828 178.254 176.300 0.211 0.000 1.079 130 M CA 1.925 57.317 55.300 0.155 0.000 1.143 130 M CB -0.164 32.486 32.600 0.083 0.000 1.332 130 M HN 0.203 nan 8.290 nan 0.000 0.421 131 N N -0.212 118.584 118.700 0.159 0.000 2.223 131 N HA -0.197 4.542 4.740 -0.001 0.000 0.185 131 N C 1.012 176.644 175.510 0.203 0.000 1.016 131 N CA 1.228 54.393 53.050 0.191 0.000 0.863 131 N CB 0.010 38.595 38.487 0.163 0.000 0.983 131 N HN 0.375 nan 8.380 nan 0.000 0.429 132 Q N 0.479 120.372 119.800 0.155 0.000 2.280 132 Q HA 0.137 4.477 4.340 -0.001 0.000 0.201 132 Q C -0.737 175.348 176.000 0.142 0.000 0.890 132 Q CA 0.064 55.950 55.803 0.138 0.000 0.947 132 Q CB 0.202 28.992 28.738 0.087 0.000 1.081 132 Q HN 0.276 nan 8.270 nan 0.000 0.502 133 D N 0.742 121.245 120.400 0.172 0.000 2.414 133 D HA -0.063 4.577 4.640 -0.001 0.000 0.242 133 D C 0.854 177.228 176.300 0.123 0.000 1.129 133 D CA 0.061 54.166 54.000 0.174 0.000 0.885 133 D CB 0.978 41.954 40.800 0.294 0.000 1.198 133 D HN 0.114 nan 8.370 nan 0.000 0.437 134 K N 2.403 122.865 120.400 0.105 0.000 2.173 134 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 134 K C 1.776 178.403 176.600 0.044 0.000 1.046 134 K CA 1.007 57.350 56.287 0.093 0.000 0.929 134 K CB -0.886 31.665 32.500 0.086 0.000 0.720 134 K HN 0.281 nan 8.250 nan 0.000 0.453 135 V N 2.573 122.438 119.914 -0.081 0.000 2.220 135 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 135 V C 2.697 178.647 176.094 -0.240 0.000 1.049 135 V CA 1.796 63.910 62.300 -0.309 0.000 1.003 135 V CB -0.506 30.736 31.823 -0.968 0.000 0.634 135 V HN 0.229 nan 8.190 nan 0.000 0.444 136 L N -1.034 120.052 121.223 -0.228 0.000 2.083 136 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 136 L C 2.633 179.534 176.870 0.053 0.000 1.083 136 L CA 1.186 55.963 54.840 -0.106 0.000 0.752 136 L CB -0.583 41.409 42.059 -0.113 0.000 0.899 136 L HN 0.311 nan 8.230 nan 0.000 0.433 137 M N -0.388 119.290 119.600 0.130 0.000 2.260 137 M HA -0.238 4.242 4.480 -0.001 0.000 0.261 137 M C 2.080 178.439 176.300 0.099 0.000 1.066 137 M CA 1.442 56.881 55.300 0.232 0.000 1.082 137 M CB -1.021 31.717 32.600 0.229 0.000 1.388 137 M HN 0.194 nan 8.290 nan 0.000 0.419 138 E N 0.194 120.471 120.200 0.127 0.000 2.153 138 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 138 E C 1.975 178.638 176.600 0.104 0.000 0.988 138 E CA 1.358 57.890 56.400 0.220 0.000 0.811 138 E CB -0.009 29.741 29.700 0.084 0.000 0.746 138 E HN 0.344 nan 8.360 nan 0.000 0.466 139 S N -0.240 115.412 115.700 -0.079 0.000 2.365 139 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 139 S C 1.490 175.952 174.600 -0.230 0.000 1.039 139 S CA 1.530 59.609 58.200 -0.201 0.000 1.033 139 S CB -0.626 62.360 63.200 -0.357 0.000 0.887 139 S HN 0.496 nan 8.310 nan 0.000 0.447 140 W N 0.518 121.726 121.300 -0.153 0.000 2.308 140 W HA -0.215 4.444 4.660 -0.001 0.000 0.301 140 W C 1.866 178.237 176.519 -0.247 0.000 1.220 140 W CA 0.783 57.963 57.345 -0.274 0.000 1.240 140 W CB -0.765 28.430 29.460 -0.440 0.000 1.142 140 W HN 0.406 nan 8.180 nan 0.000 0.521 141 Y N -1.597 118.819 120.300 0.193 0.000 2.574 141 Y HA -0.155 4.394 4.550 -0.001 0.000 0.294 141 Y C 1.529 177.326 175.900 -0.171 0.000 1.142 141 Y CA 0.996 59.090 58.100 -0.010 0.000 1.314 141 Y CB -0.640 37.759 38.460 -0.101 0.000 0.991 141 Y HN 0.123 nan 8.280 nan 0.000 0.555 142 H N -2.057 117.060 119.070 0.078 0.000 2.755 142 H HA 0.067 4.623 4.556 -0.001 0.000 0.273 142 H C 1.584 176.911 175.328 -0.001 0.000 1.055 142 H CA -0.167 55.891 56.048 0.017 0.000 1.191 142 H CB 0.353 30.093 29.762 -0.036 0.000 1.536 142 H HN 0.149 nan 8.280 nan 0.000 0.529 143 L N 1.201 122.491 121.223 0.111 0.000 2.046 143 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 143 L C 2.199 179.104 176.870 0.059 0.000 1.077 143 L CA 1.878 56.763 54.840 0.075 0.000 0.747 143 L CB -0.386 41.753 42.059 0.134 0.000 0.896 143 L HN 0.081 nan 8.230 nan 0.000 0.432 144 K N -0.393 120.040 120.400 0.055 0.000 2.057 144 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 144 K C 1.668 178.283 176.600 0.025 0.000 1.049 144 K CA 1.829 58.135 56.287 0.031 0.000 0.931 144 K CB -0.268 32.244 32.500 0.019 0.000 0.714 144 K HN 0.421 nan 8.250 nan 0.000 0.440 145 D N 0.270 120.691 120.400 0.035 0.000 2.144 145 D HA -0.085 4.554 4.640 -0.001 0.000 0.200 145 D C 1.750 178.071 176.300 0.036 0.000 0.978 145 D CA 1.221 55.243 54.000 0.036 0.000 0.833 145 D CB -0.122 40.715 40.800 0.062 0.000 0.961 145 D HN 0.294 nan 8.370 nan 0.000 0.470 146 A N 0.577 123.422 122.820 0.041 0.000 1.933 146 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 146 A C 2.488 180.080 177.584 0.013 0.000 1.175 146 A CA 1.026 53.076 52.037 0.022 0.000 0.628 146 A CB -0.601 18.405 19.000 0.011 0.000 0.814 146 A HN 0.144 nan 8.150 nan 0.000 0.444 147 V N -0.109 119.814 119.914 0.016 0.000 2.379 147 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 147 V C 2.530 178.628 176.094 0.008 0.000 1.044 147 V CA 1.795 64.101 62.300 0.010 0.000 1.036 147 V CB -0.591 31.239 31.823 0.012 0.000 0.664 147 V HN 0.557 nan 8.190 nan 0.000 0.453 148 L N -0.158 121.070 121.223 0.009 0.000 2.044 148 L HA -0.067 4.273 4.340 -0.001 0.000 0.205 148 L C 1.710 178.583 176.870 0.005 0.000 1.075 148 L CA 1.457 56.301 54.840 0.005 0.000 0.747 148 L CB -0.453 41.609 42.059 0.004 0.000 0.903 148 L HN 0.380 nan 8.230 nan 0.000 0.435 149 D N -0.386 120.019 120.400 0.008 0.000 2.395 149 D HA 0.238 4.877 4.640 -0.001 0.000 0.213 149 D C 0.930 177.233 176.300 0.006 0.000 1.110 149 D CA 0.729 54.733 54.000 0.006 0.000 0.835 149 D CB 0.688 41.493 40.800 0.008 0.000 0.965 149 D HN 0.300 nan 8.370 nan 0.000 0.505 150 G N 0.324 109.128 108.800 0.006 0.000 2.829 150 G HA2 0.289 4.248 3.960 -0.001 0.000 0.628 150 G HA3 0.289 4.248 3.960 -0.001 0.000 0.628 150 G C 0.315 175.217 174.900 0.003 0.000 1.412 150 G CA -0.329 44.773 45.100 0.004 0.000 0.864 150 G HN 0.918 nan 8.290 nan 0.000 0.544 151 G N -1.638 107.163 108.800 0.001 0.000 2.483 151 G HA2 0.357 4.316 3.960 -0.001 0.000 0.521 151 G HA3 0.357 4.316 3.960 -0.001 0.000 0.521 151 G C -0.580 174.315 174.900 -0.008 0.000 1.278 151 G CA -0.101 44.998 45.100 -0.002 0.000 0.965 151 G HN 1.707 nan 8.290 nan 0.000 0.504 152 I N 1.911 122.472 120.570 -0.014 0.000 2.389 152 I HA 0.311 4.480 4.170 -0.001 0.000 0.288 152 I C -1.317 174.782 176.117 -0.030 0.000 0.999 152 I CA -2.234 59.053 61.300 -0.021 0.000 1.129 152 I CB 2.501 40.494 38.000 -0.011 0.000 1.288 152 I HN 0.325 nan 8.210 nan 0.000 0.444 153 P HA -0.288 nan 4.420 nan 0.000 0.216 153 P C 1.600 178.843 177.300 -0.096 0.000 1.167 153 P CA 1.754 64.815 63.100 -0.066 0.000 0.933 153 P CB 0.091 31.700 31.700 -0.152 0.000 0.793 154 F N 0.386 120.230 119.950 -0.177 0.000 2.065 154 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 154 F C 2.038 177.769 175.800 -0.115 0.000 1.112 154 F CA 1.834 59.762 58.000 -0.120 0.000 1.212 154 F CB -0.950 37.980 39.000 -0.117 0.000 0.975 154 F HN -0.098 nan 8.300 nan 0.000 0.476 155 N N 0.146 118.906 118.700 0.100 0.000 2.149 155 N HA -0.218 4.521 4.740 -0.001 0.000 0.188 155 N C 1.704 177.128 175.510 -0.143 0.000 1.019 155 N CA 1.433 54.490 53.050 0.013 0.000 0.857 155 N CB -0.266 38.233 38.487 0.019 0.000 0.997 155 N HN 0.406 nan 8.380 nan 0.000 0.426 156 K N 0.691 120.964 120.400 -0.212 0.000 2.211 156 K HA -0.017 4.303 4.320 -0.001 0.000 0.203 156 K C 2.086 178.293 176.600 -0.656 0.000 1.050 156 K CA 0.835 56.941 56.287 -0.302 0.000 0.945 156 K CB 0.039 32.425 32.500 -0.191 0.000 0.732 156 K HN 0.150 nan 8.250 nan 0.000 0.451 157 A N 0.343 122.623 122.820 -0.901 0.000 1.843 157 A HA -0.093 4.227 4.320 -0.001 0.000 0.213 157 A C 1.491 178.603 177.584 -0.786 0.000 1.202 157 A CA 1.064 52.452 52.037 -1.083 0.000 0.607 157 A CB -0.497 17.952 19.000 -0.918 0.000 0.847 157 A HN 0.255 nan 8.150 nan 0.000 0.445 158 Y N -0.555 119.368 120.300 -0.630 0.000 2.482 158 Y HA 0.371 4.920 4.550 -0.001 0.000 0.270 158 Y C 1.701 177.474 175.900 -0.212 0.000 1.152 158 Y CA -0.092 57.748 58.100 -0.433 0.000 1.292 158 Y CB -0.187 37.904 38.460 -0.615 0.000 1.070 158 Y HN 0.441 nan 8.280 nan 0.000 0.528 159 G N 1.732 110.482 108.800 -0.084 0.000 2.295 159 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.287 159 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.287 159 G C -0.070 174.851 174.900 0.034 0.000 1.055 159 G CA 0.689 45.771 45.100 -0.030 0.000 0.922 159 G HN 0.415 nan 8.290 nan 0.000 0.503 160 M N -2.764 116.877 119.600 0.068 0.000 2.918 160 M HA 0.520 5.000 4.480 -0.001 0.000 0.272 160 M C -0.012 176.352 176.300 0.106 0.000 1.082 160 M CA -0.473 54.882 55.300 0.091 0.000 0.799 160 M CB 0.316 32.993 32.600 0.128 0.000 1.659 160 M HN 0.878 nan 8.290 nan 0.000 0.533 161 T N -0.298 114.238 114.554 -0.030 0.000 2.802 161 T HA 0.551 4.900 4.350 -0.001 0.000 0.305 161 T C 1.181 175.621 174.700 -0.435 0.000 1.053 161 T CA 0.175 62.062 62.100 -0.354 0.000 1.058 161 T CB 1.005 69.487 68.868 -0.644 0.000 0.988 161 T HN 0.984 nan 8.240 nan 0.000 0.539 162 A N 1.191 123.361 122.820 -1.082 0.000 1.902 162 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 162 A C 1.915 179.196 177.584 -0.504 0.000 1.181 162 A CA 1.428 52.780 52.037 -1.143 0.000 0.623 162 A CB -1.093 17.124 19.000 -1.305 0.000 0.818 162 A HN 0.846 nan 8.150 nan 0.000 0.443 163 F N 0.463 120.266 119.950 -0.245 0.000 2.102 163 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 163 F C 2.205 177.983 175.800 -0.037 0.000 1.105 163 F CA 1.054 58.902 58.000 -0.252 0.000 1.239 163 F CB -1.294 37.602 39.000 -0.173 0.000 0.991 163 F HN 0.259 nan 8.300 nan 0.000 0.474 164 E N -0.613 119.633 120.200 0.078 0.000 2.085 164 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 164 E C 2.093 178.766 176.600 0.123 0.000 0.994 164 E CA 1.553 58.016 56.400 0.106 0.000 0.801 164 E CB -0.572 29.179 29.700 0.085 0.000 0.743 164 E HN 0.491 nan 8.360 nan 0.000 0.453 165 Y N 1.220 121.561 120.300 0.067 0.000 2.128 165 Y HA -0.285 4.264 4.550 -0.001 0.000 0.284 165 Y C 2.160 178.139 175.900 0.132 0.000 1.154 165 Y CA 2.085 60.237 58.100 0.088 0.000 1.149 165 Y CB -0.368 38.143 38.460 0.084 0.000 0.976 165 Y HN 0.116 nan 8.280 nan 0.000 0.505 166 H N -0.970 118.110 119.070 0.016 0.000 2.292 166 H HA -0.199 4.356 4.556 -0.001 0.000 0.292 166 H C 2.423 177.702 175.328 -0.081 0.000 1.100 166 H CA 1.687 57.735 56.048 0.000 0.000 1.238 166 H CB -1.063 28.698 29.762 -0.001 0.000 1.355 166 H HN 0.461 nan 8.280 nan 0.000 0.484 167 G N -1.064 107.780 108.800 0.073 0.000 2.498 167 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.219 167 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.219 167 G C 1.688 176.544 174.900 -0.073 0.000 1.119 167 G CA 1.488 46.594 45.100 0.011 0.000 0.766 167 G HN 0.600 nan 8.290 nan 0.000 0.552 168 T N -3.790 110.645 114.554 -0.197 0.000 3.044 168 T HA 0.137 4.487 4.350 -0.001 0.000 0.250 168 T C 0.323 174.836 174.700 -0.312 0.000 1.081 168 T CA 0.433 62.384 62.100 -0.249 0.000 1.040 168 T CB 0.470 69.166 68.868 -0.288 0.000 0.962 168 T HN 0.040 nan 8.240 nan 0.000 0.506 169 D N 1.805 121.979 120.400 -0.377 0.000 2.421 169 D HA 0.305 4.945 4.640 -0.001 0.000 0.254 169 D C -2.017 174.249 176.300 -0.056 0.000 1.238 169 D CA -2.140 51.729 54.000 -0.217 0.000 0.919 169 D CB 2.503 43.132 40.800 -0.285 0.000 1.152 169 D HN -0.008 nan 8.370 nan 0.000 0.552 170 P HA -0.080 nan 4.420 nan 0.000 0.220 170 P C 1.428 178.745 177.300 0.028 0.000 1.152 170 P CA 0.296 63.399 63.100 0.006 0.000 0.812 170 P CB 0.776 32.479 31.700 0.006 0.000 0.792 171 R N -0.704 119.832 120.500 0.060 0.000 2.075 171 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 171 R C 2.247 178.612 176.300 0.108 0.000 1.126 171 R CA 1.208 57.356 56.100 0.081 0.000 0.963 171 R CB -0.831 29.530 30.300 0.102 0.000 0.858 171 R HN 0.045 nan 8.270 nan 0.000 0.435 172 F N 1.921 121.877 119.950 0.010 0.000 2.206 172 F HA -0.100 4.426 4.527 -0.001 0.000 0.298 172 F C 1.924 177.706 175.800 -0.030 0.000 1.090 172 F CA 1.719 59.723 58.000 0.006 0.000 1.323 172 F CB -0.565 38.455 39.000 0.033 0.000 1.028 172 F HN 0.098 nan 8.300 nan 0.000 0.492 173 N N 0.408 118.977 118.700 -0.220 0.000 2.104 173 N HA -0.207 4.532 4.740 -0.001 0.000 0.190 173 N C 1.739 177.174 175.510 -0.124 0.000 1.024 173 N CA 1.789 54.696 53.050 -0.238 0.000 0.853 173 N CB -0.135 38.329 38.487 -0.038 0.000 1.008 173 N HN 0.295 nan 8.380 nan 0.000 0.424 174 K N -0.238 120.117 120.400 -0.075 0.000 2.009 174 K HA -0.111 4.208 4.320 -0.001 0.000 0.210 174 K C 1.975 178.531 176.600 -0.072 0.000 1.049 174 K CA 1.579 57.843 56.287 -0.039 0.000 0.929 174 K CB -0.504 31.989 32.500 -0.012 0.000 0.714 174 K HN 0.023 nan 8.250 nan 0.000 0.440 175 V N 1.348 121.193 119.914 -0.115 0.000 2.282 175 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 175 V C 2.081 178.074 176.094 -0.169 0.000 1.057 175 V CA 2.009 64.240 62.300 -0.115 0.000 1.032 175 V CB -0.553 31.229 31.823 -0.069 0.000 0.645 175 V HN 0.235 nan 8.190 nan 0.000 0.447 176 F N 1.677 121.296 119.950 -0.552 0.000 2.102 176 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 176 F C 2.400 178.112 175.800 -0.145 0.000 1.105 176 F CA 1.994 59.735 58.000 -0.432 0.000 1.239 176 F CB -0.466 38.133 39.000 -0.669 0.000 0.991 176 F HN 0.173 nan 8.300 nan 0.000 0.474 177 N N 0.746 119.426 118.700 -0.033 0.000 2.149 177 N HA -0.213 4.527 4.740 -0.001 0.000 0.188 177 N C 1.836 177.288 175.510 -0.096 0.000 1.019 177 N CA 1.445 54.466 53.050 -0.049 0.000 0.857 177 N CB -0.490 38.023 38.487 0.044 0.000 0.997 177 N HN 0.234 nan 8.380 nan 0.000 0.426 178 K N 0.783 121.136 120.400 -0.078 0.000 2.025 178 K HA -0.005 4.314 4.320 -0.001 0.000 0.207 178 K C 1.962 178.532 176.600 -0.051 0.000 1.049 178 K CA 1.553 57.811 56.287 -0.047 0.000 0.933 178 K CB -0.931 31.552 32.500 -0.028 0.000 0.714 178 K HN 0.153 nan 8.250 nan 0.000 0.438 179 G N 0.383 109.127 108.800 -0.093 0.000 2.421 179 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 179 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 179 G C 1.385 176.253 174.900 -0.054 0.000 1.171 179 G CA 1.022 46.079 45.100 -0.071 0.000 0.775 179 G HN 0.176 nan 8.290 nan 0.000 0.543 180 M N 1.293 120.776 119.600 -0.195 0.000 2.080 180 M HA -0.045 4.434 4.480 -0.001 0.000 0.260 180 M C 2.776 179.119 176.300 0.072 0.000 1.068 180 M CA 1.521 56.757 55.300 -0.107 0.000 1.109 180 M CB -1.370 31.005 32.600 -0.376 0.000 1.342 180 M HN 0.363 nan 8.290 nan 0.000 0.405 181 S N 0.467 116.172 115.700 0.008 0.000 2.348 181 S HA -0.187 4.282 4.470 -0.001 0.000 0.221 181 S C 1.510 176.160 174.600 0.083 0.000 1.033 181 S CA 2.043 60.266 58.200 0.039 0.000 1.010 181 S CB -0.250 62.953 63.200 0.005 0.000 0.891 181 S HN 0.403 nan 8.310 nan 0.000 0.442 182 D N -0.206 120.247 120.400 0.087 0.000 2.144 182 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 182 D C 1.810 178.237 176.300 0.212 0.000 0.984 182 D CA 1.410 55.480 54.000 0.117 0.000 0.834 182 D CB -0.465 40.390 40.800 0.091 0.000 0.955 182 D HN 0.688 nan 8.370 nan 0.000 0.465 183 H N -0.180 118.969 119.070 0.132 0.000 2.352 183 H HA -0.093 4.463 4.556 -0.001 0.000 0.299 183 H C 1.770 177.321 175.328 0.372 0.000 1.097 183 H CA 1.358 57.541 56.048 0.225 0.000 1.311 183 H CB 0.315 30.183 29.762 0.177 0.000 1.377 183 H HN 0.041 nan 8.280 nan 0.000 0.504 184 S N -0.275 115.592 115.700 0.278 0.000 2.356 184 S HA -0.138 4.331 4.470 -0.001 0.000 0.223 184 S C 2.144 176.755 174.600 0.018 0.000 1.032 184 S CA 1.543 59.759 58.200 0.026 0.000 1.005 184 S CB -0.344 62.826 63.200 -0.050 0.000 0.867 184 S HN 0.508 nan 8.310 nan 0.000 0.449 185 T N 3.069 117.664 114.554 0.068 0.000 2.652 185 T HA -0.045 4.305 4.350 -0.001 0.000 0.267 185 T C 1.765 176.529 174.700 0.106 0.000 1.039 185 T CA 1.356 63.493 62.100 0.061 0.000 1.153 185 T CB -0.534 68.373 68.868 0.064 0.000 0.863 185 T HN 0.311 nan 8.240 nan 0.000 0.428 186 I N 1.121 121.795 120.570 0.174 0.000 2.264 186 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 186 I C 2.636 178.918 176.117 0.276 0.000 1.111 186 I CA 1.247 62.693 61.300 0.244 0.000 1.382 186 I CB -0.763 37.419 38.000 0.305 0.000 1.060 186 I HN 0.301 nan 8.210 nan 0.000 0.418 187 T N 0.488 115.186 114.554 0.239 0.000 2.851 187 T HA -0.061 4.289 4.350 -0.001 0.000 0.262 187 T C 1.990 176.748 174.700 0.098 0.000 1.043 187 T CA 0.950 63.179 62.100 0.215 0.000 1.140 187 T CB -0.045 68.946 68.868 0.206 0.000 0.872 187 T HN 0.110 nan 8.240 nan 0.000 0.446 188 M N 1.500 121.123 119.600 0.038 0.000 2.065 188 M HA -0.052 4.427 4.480 -0.001 0.000 0.259 188 M C 2.260 178.586 176.300 0.044 0.000 1.069 188 M CA 1.522 56.832 55.300 0.018 0.000 1.110 188 M CB -1.065 31.518 32.600 -0.029 0.000 1.328 188 M HN 0.195 nan 8.290 nan 0.000 0.405 189 K N 0.152 120.587 120.400 0.058 0.000 2.286 189 K HA -0.245 4.074 4.320 -0.001 0.000 0.203 189 K C 1.927 178.552 176.600 0.042 0.000 1.045 189 K CA 1.677 57.999 56.287 0.059 0.000 0.935 189 K CB 0.077 32.628 32.500 0.085 0.000 0.737 189 K HN 0.046 nan 8.250 nan 0.000 0.460 190 K N 0.623 121.033 120.400 0.017 0.000 2.244 190 K HA 0.145 4.464 4.320 -0.001 0.000 0.200 190 K C 1.734 178.275 176.600 -0.097 0.000 1.052 190 K CA 0.538 56.751 56.287 -0.124 0.000 0.980 190 K CB 0.058 32.330 32.500 -0.380 0.000 0.838 190 K HN 0.119 nan 8.250 nan 0.000 0.481 191 I N 0.713 121.273 120.570 -0.017 0.000 2.163 191 I HA -0.265 3.905 4.170 -0.001 0.000 0.243 191 I C 1.570 177.762 176.117 0.125 0.000 1.085 191 I CA 0.715 62.038 61.300 0.038 0.000 1.347 191 I CB -0.262 37.794 38.000 0.092 0.000 1.044 191 I HN 0.137 nan 8.210 nan 0.000 0.408 192 L N 0.659 121.968 121.223 0.145 0.000 2.042 192 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 192 L C 2.346 179.288 176.870 0.120 0.000 1.076 192 L CA 1.812 56.770 54.840 0.196 0.000 0.749 192 L CB -1.086 41.062 42.059 0.149 0.000 0.893 192 L HN 0.273 nan 8.230 nan 0.000 0.432 193 E N -1.610 118.617 120.200 0.046 0.000 2.409 193 E HA -0.144 4.205 4.350 -0.001 0.000 0.198 193 E C 1.641 178.242 176.600 0.001 0.000 1.024 193 E CA 1.301 57.707 56.400 0.010 0.000 0.861 193 E CB 0.052 29.738 29.700 -0.023 0.000 0.788 193 E HN 0.676 nan 8.360 nan 0.000 0.521 194 T N -3.131 111.430 114.554 0.012 0.000 3.010 194 T HA -0.018 4.331 4.350 -0.001 0.000 0.252 194 T C 0.199 174.939 174.700 0.066 0.000 0.963 194 T CA -0.495 61.610 62.100 0.009 0.000 0.952 194 T CB -0.228 68.613 68.868 -0.045 0.000 1.182 194 T HN 0.039 nan 8.240 nan 0.000 0.495 195 Y N 2.351 122.604 120.300 -0.078 0.000 2.335 195 Y HA 0.545 5.094 4.550 -0.001 0.000 0.331 195 Y C 1.260 177.072 175.900 -0.146 0.000 1.094 195 Y CA -0.356 57.649 58.100 -0.158 0.000 1.253 195 Y CB 1.525 39.822 38.460 -0.272 0.000 1.203 195 Y HN 0.044 nan 8.280 nan 0.000 0.508 196 T N 3.625 117.785 114.554 -0.657 0.000 3.039 196 T HA 0.053 4.402 4.350 -0.001 0.000 0.250 196 T C 1.861 176.000 174.700 -0.935 0.000 1.052 196 T CA 0.776 62.533 62.100 -0.572 0.000 1.125 196 T CB -0.228 68.474 68.868 -0.277 0.000 0.908 196 T HN 0.941 nan 8.240 nan 0.000 0.473 197 G N 0.711 108.491 108.800 -1.701 0.000 2.743 197 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.222 197 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.222 197 G C 0.725 175.122 174.900 -0.838 0.000 1.085 197 G CA 0.411 44.752 45.100 -1.264 0.000 0.716 197 G HN 0.582 nan 8.290 nan 0.000 0.604 198 F N 0.366 119.819 119.950 -0.828 0.000 2.757 198 F HA 0.198 4.724 4.527 -0.001 0.000 0.292 198 F C 1.488 176.829 175.800 -0.765 0.000 1.204 198 F CA -0.444 57.086 58.000 -0.784 0.000 1.417 198 F CB 0.541 38.882 39.000 -1.098 0.000 1.001 198 F HN 0.103 nan 8.300 nan 0.000 0.508 199 E N 0.331 120.368 120.200 -0.272 0.000 2.474 199 E HA 0.043 4.393 4.350 -0.001 0.000 0.194 199 E C 1.392 177.942 176.600 -0.084 0.000 1.041 199 E CA -0.013 56.319 56.400 -0.114 0.000 0.874 199 E CB 0.125 29.777 29.700 -0.079 0.000 0.914 199 E HN 0.303 nan 8.360 nan 0.000 0.498 200 G N 2.275 111.012 108.800 -0.106 0.000 2.469 200 G HA2 0.178 4.138 3.960 -0.001 0.000 0.293 200 G HA3 0.178 4.138 3.960 -0.001 0.000 0.293 200 G C 0.332 175.198 174.900 -0.056 0.000 0.982 200 G CA -0.359 44.701 45.100 -0.067 0.000 1.401 200 G HN 0.106 nan 8.290 nan 0.000 0.453 201 L N 2.517 123.718 121.223 -0.036 0.000 2.706 201 L HA -0.017 4.322 4.340 -0.001 0.000 0.282 201 L C 1.132 177.982 176.870 -0.035 0.000 1.219 201 L CA 0.384 55.208 54.840 -0.027 0.000 0.935 201 L CB 0.037 42.085 42.059 -0.018 0.000 1.204 201 L HN 0.715 nan 8.230 nan 0.000 0.491 202 K N 2.961 123.338 120.400 -0.039 0.000 5.366 202 K HA -0.252 4.067 4.320 -0.001 0.000 0.571 202 K C -0.212 176.357 176.600 -0.052 0.000 2.580 202 K CA 0.714 56.974 56.287 -0.044 0.000 2.030 202 K CB -0.112 32.367 32.500 -0.035 0.000 2.463 202 K HN 0.795 nan 8.250 nan 0.000 0.189 203 S N -0.111 115.554 115.700 -0.057 0.000 2.964 203 S HA -0.064 4.406 4.470 -0.001 0.000 0.829 203 S C -1.171 173.390 174.600 -0.064 0.000 0.843 203 S CA 0.371 58.537 58.200 -0.058 0.000 1.458 203 S CB -0.452 62.720 63.200 -0.047 0.000 1.044 203 S HN 0.886 nan 8.310 nan 0.000 0.490 204 L N 5.573 126.752 121.223 -0.074 0.000 2.849 204 L HA 0.673 5.013 4.340 -0.001 0.000 0.256 204 L C -0.975 175.854 176.870 -0.069 0.000 0.951 204 L CA -0.299 54.498 54.840 -0.072 0.000 1.003 204 L CB 1.638 43.612 42.059 -0.140 0.000 1.408 204 L HN 0.551 nan 8.230 nan 0.000 0.463 205 V N 4.677 124.567 119.914 -0.041 0.000 2.370 205 V HA 0.482 4.602 4.120 -0.001 0.000 0.279 205 V C -0.611 175.488 176.094 0.009 0.000 1.029 205 V CA -0.265 62.009 62.300 -0.043 0.000 0.870 205 V CB 1.510 33.278 31.823 -0.093 0.000 0.984 205 V HN 0.820 nan 8.190 nan 0.000 0.451 206 D N 6.160 126.572 120.400 0.020 0.000 2.411 206 D HA 0.186 4.826 4.640 -0.001 0.000 0.225 206 D C -0.225 176.105 176.300 0.050 0.000 1.156 206 D CA -0.134 53.909 54.000 0.073 0.000 0.874 206 D CB 1.442 42.272 40.800 0.050 0.000 1.034 206 D HN 0.388 nan 8.370 nan 0.000 0.502 207 V N 3.283 123.205 119.914 0.013 0.000 2.521 207 V HA 0.302 4.421 4.120 -0.001 0.000 0.286 207 V C 1.640 177.680 176.094 -0.090 0.000 1.034 207 V CA 0.486 62.795 62.300 0.015 0.000 1.045 207 V CB 0.900 32.655 31.823 -0.113 0.000 0.974 207 V HN 0.867 nan 8.190 nan 0.000 0.480 208 G N 4.239 112.973 108.800 -0.109 0.000 2.198 208 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.260 208 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.260 208 G C 0.956 175.803 174.900 -0.088 0.000 1.025 208 G CA 0.390 45.405 45.100 -0.141 0.000 0.769 208 G HN 1.358 nan 8.290 nan 0.000 0.507 209 G N -0.548 108.210 108.800 -0.070 0.000 2.535 209 G HA2 0.372 4.331 3.960 -0.001 0.000 0.218 209 G HA3 0.372 4.331 3.960 -0.001 0.000 0.218 209 G C 2.057 176.926 174.900 -0.053 0.000 1.122 209 G CA 1.579 46.646 45.100 -0.054 0.000 0.769 209 G HN 2.099 nan 8.290 nan 0.000 0.549 210 G N -0.311 108.451 108.800 -0.063 0.000 2.846 210 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.317 210 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.317 210 G C 1.338 176.230 174.900 -0.012 0.000 1.210 210 G CA 1.267 46.341 45.100 -0.043 0.000 0.972 210 G HN 0.462 nan 8.290 nan 0.000 0.567 211 T N 1.255 115.813 114.554 0.008 0.000 3.035 211 T HA 0.393 4.743 4.350 -0.001 0.000 0.259 211 T C 2.057 176.815 174.700 0.098 0.000 1.078 211 T CA 2.355 64.482 62.100 0.044 0.000 1.132 211 T CB -0.189 68.686 68.868 0.012 0.000 0.900 211 T HN 2.289 nan 8.240 nan 0.000 0.480 212 G N 0.295 109.102 108.800 0.012 0.000 2.352 212 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.204 212 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.204 212 G C 1.287 176.148 174.900 -0.065 0.000 1.004 212 G CA 0.304 45.380 45.100 -0.038 0.000 0.648 212 G HN 0.560 nan 8.290 nan 0.000 0.491 213 A N 0.694 123.477 122.820 -0.062 0.000 1.893 213 A HA -0.147 4.172 4.320 -0.001 0.000 0.222 213 A C 2.642 180.169 177.584 -0.095 0.000 1.309 213 A CA 3.883 55.867 52.037 -0.088 0.000 0.681 213 A CB -1.164 17.793 19.000 -0.071 0.000 0.842 213 A HN 1.241 nan 8.150 nan 0.000 0.468 214 V N -0.713 119.146 119.914 -0.092 0.000 2.278 214 V HA -0.293 3.826 4.120 -0.001 0.000 0.251 214 V C 2.389 178.381 176.094 -0.169 0.000 1.062 214 V CA 2.422 64.654 62.300 -0.113 0.000 1.038 214 V CB -0.552 31.233 31.823 -0.063 0.000 0.646 214 V HN 0.650 nan 8.190 nan 0.000 0.447 215 I N -0.479 119.996 120.570 -0.159 0.000 3.228 215 I HA 0.018 4.187 4.170 -0.001 0.000 0.279 215 I C 1.877 177.922 176.117 -0.120 0.000 1.221 215 I CA 0.368 61.551 61.300 -0.194 0.000 1.458 215 I CB -0.180 37.708 38.000 -0.187 0.000 1.105 215 I HN 0.275 nan 8.210 nan 0.000 0.445 216 N N 1.206 119.856 118.700 -0.083 0.000 2.903 216 N HA -0.233 4.506 4.740 -0.001 0.000 0.209 216 N C 1.008 176.576 175.510 0.096 0.000 1.421 216 N CA 1.537 54.575 53.050 -0.021 0.000 1.004 216 N CB -0.274 38.145 38.487 -0.113 0.000 1.135 216 N HN 0.644 nan 8.380 nan 0.000 0.452 217 T N -2.702 111.882 114.554 0.051 0.000 5.436 217 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 217 T C 1.335 176.029 174.700 -0.009 0.000 2.214 217 T CA 0.299 62.449 62.100 0.082 0.000 3.797 217 T CB -1.450 67.569 68.868 0.252 0.000 0.324 217 T HN 0.095 nan 8.240 nan 0.000 0.427 218 I N 1.801 122.346 120.570 -0.041 0.000 2.074 218 I HA -0.243 3.927 4.170 -0.001 0.000 0.238 218 I C 2.334 178.384 176.117 -0.112 0.000 1.037 218 I CA 2.454 63.712 61.300 -0.071 0.000 1.301 218 I CB -0.649 37.294 38.000 -0.094 0.000 1.016 218 I HN 0.285 nan 8.210 nan 0.000 0.400 219 V N -0.223 119.555 119.914 -0.226 0.000 2.591 219 V HA -0.143 3.976 4.120 -0.001 0.000 0.249 219 V C 2.059 178.044 176.094 -0.181 0.000 1.053 219 V CA 1.513 63.592 62.300 -0.369 0.000 1.068 219 V CB -0.258 31.110 31.823 -0.758 0.000 0.689 219 V HN 0.335 nan 8.190 nan 0.000 0.462 220 S N 0.042 115.659 115.700 -0.138 0.000 2.805 220 S HA -0.021 4.449 4.470 -0.001 0.000 0.230 220 S C 1.273 175.859 174.600 -0.022 0.000 0.968 220 S CA 0.440 58.599 58.200 -0.068 0.000 0.976 220 S CB -0.326 62.839 63.200 -0.058 0.000 0.787 220 S HN 0.357 nan 8.310 nan 0.000 0.533 221 K N 1.145 121.538 120.400 -0.012 0.000 2.596 221 K HA 0.218 4.538 4.320 -0.001 0.000 0.211 221 K C -0.940 175.546 176.600 -0.190 0.000 1.046 221 K CA 0.048 56.285 56.287 -0.083 0.000 1.202 221 K CB -0.253 32.188 32.500 -0.099 0.000 0.925 221 K HN 0.408 nan 8.250 nan 0.000 0.486 222 Y N -0.519 119.711 120.300 -0.117 0.000 2.513 222 Y HA 0.217 4.767 4.550 -0.001 0.000 0.341 222 Y C -1.910 173.927 175.900 -0.106 0.000 1.075 222 Y CA -1.866 56.171 58.100 -0.106 0.000 1.190 222 Y CB 1.730 40.111 38.460 -0.132 0.000 1.111 222 Y HN 0.038 nan 8.280 nan 0.000 0.644 223 P HA -0.162 nan 4.420 nan 0.000 0.221 223 P C 1.670 178.964 177.300 -0.010 0.000 1.145 223 P CA 1.717 64.808 63.100 -0.015 0.000 0.795 223 P CB 0.141 31.818 31.700 -0.038 0.000 0.775 224 T N -3.505 111.055 114.554 0.009 0.000 3.139 224 T HA -0.032 4.318 4.350 -0.001 0.000 0.267 224 T C 0.621 175.313 174.700 -0.014 0.000 1.164 224 T CA 0.466 62.565 62.100 -0.001 0.000 1.075 224 T CB -1.040 67.835 68.868 0.012 0.000 0.904 224 T HN 0.005 nan 8.240 nan 0.000 0.540 225 I N 1.798 122.356 120.570 -0.021 0.000 2.339 225 I HA 0.334 4.503 4.170 -0.001 0.000 0.290 225 I C -0.088 175.991 176.117 -0.063 0.000 0.994 225 I CA -1.156 60.112 61.300 -0.054 0.000 1.191 225 I CB 1.409 39.351 38.000 -0.096 0.000 1.343 225 I HN -0.128 nan 8.210 nan 0.000 0.458 226 K N 5.463 125.827 120.400 -0.059 0.000 2.316 226 K HA 0.364 4.684 4.320 -0.001 0.000 0.289 226 K C 0.109 176.664 176.600 -0.074 0.000 1.070 226 K CA -0.204 56.049 56.287 -0.057 0.000 0.928 226 K CB 1.306 33.779 32.500 -0.045 0.000 1.039 226 K HN 0.803 nan 8.250 nan 0.000 0.480 227 G N 3.104 111.855 108.800 -0.083 0.000 2.356 227 G HA2 0.576 4.535 3.960 -0.001 0.000 0.322 227 G HA3 0.576 4.535 3.960 -0.001 0.000 0.322 227 G C -0.359 174.484 174.900 -0.095 0.000 1.125 227 G CA -0.668 44.369 45.100 -0.105 0.000 0.885 227 G HN 0.498 nan 8.290 nan 0.000 0.467 228 I N 1.967 122.481 120.570 -0.093 0.000 2.378 228 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 228 I C -0.092 175.971 176.117 -0.089 0.000 0.992 228 I CA -0.784 60.468 61.300 -0.081 0.000 1.154 228 I CB 1.951 39.918 38.000 -0.054 0.000 1.315 228 I HN 0.435 nan 8.210 nan 0.000 0.448 229 N N 7.208 125.809 118.700 -0.165 0.000 2.500 229 N HA 0.179 4.918 4.740 -0.001 0.000 0.236 229 N C -1.487 173.995 175.510 -0.047 0.000 1.022 229 N CA -0.326 52.609 53.050 -0.191 0.000 0.935 229 N CB 0.723 38.915 38.487 -0.491 0.000 1.147 229 N HN 0.371 nan 8.380 nan 0.000 0.512 230 F N 3.642 123.507 119.950 -0.140 0.000 2.408 230 F HA 0.472 4.999 4.527 -0.001 0.000 0.344 230 F C -0.138 175.593 175.800 -0.114 0.000 1.112 230 F CA -0.255 57.677 58.000 -0.113 0.000 1.096 230 F CB 0.868 39.800 39.000 -0.114 0.000 1.129 230 F HN 0.424 nan 8.300 nan 0.000 0.486 231 D N 3.186 123.125 120.400 -0.768 0.000 2.851 231 D HA 0.225 4.864 4.640 -0.001 0.000 0.339 231 D C -1.680 174.218 176.300 -0.669 0.000 1.347 231 D CA -0.403 53.188 54.000 -0.681 0.000 0.888 231 D CB 1.561 42.164 40.800 -0.328 0.000 1.431 231 D HN 0.345 nan 8.370 nan 0.000 0.509 232 L N 2.157 123.098 121.223 -0.470 0.000 2.426 232 L HA 0.256 4.595 4.340 -0.001 0.000 0.271 232 L C -1.241 175.426 176.870 -0.338 0.000 1.169 232 L CA -0.884 53.728 54.840 -0.379 0.000 0.836 232 L CB 0.314 42.148 42.059 -0.376 0.000 1.112 232 L HN 0.300 nan 8.230 nan 0.000 0.465 233 P HA -0.233 nan 4.420 nan 0.000 0.217 233 P C 1.233 178.497 177.300 -0.059 0.000 1.162 233 P CA 1.813 64.873 63.100 -0.068 0.000 0.901 233 P CB -0.152 31.562 31.700 0.024 0.000 0.793 234 H N -1.866 117.185 119.070 -0.031 0.000 2.567 234 H HA 0.071 4.626 4.556 -0.001 0.000 0.276 234 H C 1.207 176.522 175.328 -0.021 0.000 1.016 234 H CA 0.626 56.661 56.048 -0.021 0.000 1.186 234 H CB -0.852 28.902 29.762 -0.014 0.000 1.351 234 H HN 0.058 nan 8.280 nan 0.000 0.605 235 V N 0.723 120.430 119.914 -0.345 0.000 3.085 235 V HA -0.063 4.056 4.120 -0.001 0.000 0.245 235 V C 2.427 178.457 176.094 -0.106 0.000 1.114 235 V CA 0.164 62.328 62.300 -0.227 0.000 1.108 235 V CB 0.143 31.782 31.823 -0.305 0.000 0.798 235 V HN 0.217 nan 8.190 nan 0.000 0.471 236 I N 1.620 122.130 120.570 -0.100 0.000 2.353 236 I HA -0.130 4.040 4.170 -0.001 0.000 0.248 236 I C 2.550 178.628 176.117 -0.064 0.000 1.119 236 I CA 1.582 62.868 61.300 -0.024 0.000 1.417 236 I CB -1.147 36.853 38.000 -0.000 0.000 1.078 236 I HN 0.549 nan 8.210 nan 0.000 0.421 237 E N 0.591 120.762 120.200 -0.048 0.000 2.333 237 E HA -0.189 4.161 4.350 -0.001 0.000 0.198 237 E C 1.392 177.958 176.600 -0.056 0.000 1.007 237 E CA 1.222 57.595 56.400 -0.046 0.000 0.845 237 E CB -0.367 29.327 29.700 -0.010 0.000 0.766 237 E HN 0.407 nan 8.360 nan 0.000 0.507 238 D N 1.067 121.438 120.400 -0.048 0.000 2.197 238 D HA 0.092 4.731 4.640 -0.001 0.000 0.212 238 D C 0.558 176.814 176.300 -0.073 0.000 0.963 238 D CA 0.949 54.924 54.000 -0.041 0.000 0.864 238 D CB -0.347 40.445 40.800 -0.012 0.000 1.009 238 D HN 0.294 nan 8.370 nan 0.000 0.479 239 A N 3.409 126.175 122.820 -0.090 0.000 2.615 239 A HA -0.042 4.278 4.320 -0.001 0.000 0.240 239 A C -1.149 176.316 177.584 -0.199 0.000 1.003 239 A CA -0.376 51.592 52.037 -0.115 0.000 0.778 239 A CB -0.105 18.828 19.000 -0.111 0.000 0.907 239 A HN 0.098 nan 8.150 nan 0.000 0.507 240 P HA 0.030 nan 4.420 nan 0.000 0.214 240 P C 0.028 177.261 177.300 -0.111 0.000 1.206 240 P CA 1.252 64.305 63.100 -0.079 0.000 0.715 240 P CB -0.072 31.602 31.700 -0.043 0.000 0.633 241 S N -3.644 112.078 115.700 0.037 0.000 2.322 241 S HA 0.253 4.722 4.470 -0.001 0.000 0.321 241 S C -1.215 173.549 174.600 0.274 0.000 0.712 241 S CA -0.925 57.352 58.200 0.128 0.000 0.793 241 S CB -1.482 61.729 63.200 0.019 0.000 1.162 241 S HN 0.341 nan 8.310 nan 0.000 0.475 242 Y N 2.812 123.160 120.300 0.080 0.000 2.596 242 Y HA 0.706 5.255 4.550 -0.001 0.000 0.326 242 Y C -1.912 174.000 175.900 0.020 0.000 1.167 242 Y CA -2.662 55.457 58.100 0.031 0.000 1.246 242 Y CB 1.366 39.835 38.460 0.014 0.000 1.347 242 Y HN 0.437 nan 8.280 nan 0.000 0.515 243 P HA 0.074 nan 4.420 nan 0.000 0.272 243 P C 0.189 177.471 177.300 -0.030 0.000 1.223 243 P CA 0.797 63.843 63.100 -0.090 0.000 0.784 243 P CB 0.892 32.469 31.700 -0.205 0.000 0.923 244 G N 0.404 109.187 108.800 -0.029 0.000 2.196 244 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.268 244 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.268 244 G C -0.083 174.804 174.900 -0.021 0.000 0.975 244 G CA 0.203 45.286 45.100 -0.028 0.000 0.648 244 G HN 0.575 nan 8.290 nan 0.000 0.538 245 V N 0.536 120.454 119.914 0.007 0.000 2.444 245 V HA 0.561 4.681 4.120 -0.001 0.000 0.294 245 V C 0.058 176.161 176.094 0.016 0.000 1.022 245 V CA -0.780 61.511 62.300 -0.014 0.000 0.850 245 V CB 1.897 33.711 31.823 -0.016 0.000 0.992 245 V HN 0.385 nan 8.190 nan 0.000 0.426 246 E N 3.259 123.444 120.200 -0.026 0.000 2.156 246 E HA 0.406 4.755 4.350 -0.001 0.000 0.279 246 E C -1.135 175.453 176.600 -0.021 0.000 0.965 246 E CA -0.771 55.644 56.400 0.024 0.000 0.789 246 E CB 0.834 30.541 29.700 0.012 0.000 1.098 246 E HN 0.761 nan 8.360 nan 0.000 0.397 247 H N 2.084 121.166 119.070 0.019 0.000 2.604 247 H HA 0.298 4.853 4.556 -0.001 0.000 0.306 247 H C -0.661 174.690 175.328 0.039 0.000 1.075 247 H CA -0.233 55.828 56.048 0.021 0.000 1.357 247 H CB 1.125 30.890 29.762 0.004 0.000 1.426 247 H HN 0.123 nan 8.280 nan 0.000 0.470 248 V N 3.230 123.231 119.914 0.144 0.000 2.495 248 V HA 0.563 4.682 4.120 -0.001 0.000 0.298 248 V C 0.783 176.982 176.094 0.175 0.000 1.031 248 V CA -0.840 61.569 62.300 0.181 0.000 0.871 248 V CB 2.009 33.965 31.823 0.222 0.000 0.988 248 V HN 0.924 nan 8.190 nan 0.000 0.432 249 G N 1.566 110.433 108.800 0.110 0.000 2.410 249 G HA2 0.831 4.791 3.960 -0.001 0.000 0.330 249 G HA3 0.831 4.791 3.960 -0.001 0.000 0.330 249 G C -0.074 174.845 174.900 0.032 0.000 1.142 249 G CA 0.016 45.096 45.100 -0.032 0.000 0.902 249 G HN 1.314 nan 8.290 nan 0.000 0.491 250 G N -0.341 108.337 108.800 -0.204 0.000 2.336 250 G HA2 0.409 4.368 3.960 -0.001 0.000 0.286 250 G HA3 0.409 4.368 3.960 -0.001 0.000 0.286 250 G C -2.154 172.654 174.900 -0.154 0.000 1.269 250 G CA -0.226 44.875 45.100 0.002 0.000 0.873 250 G HN 0.842 nan 8.290 nan 0.000 0.494 251 D N -0.242 120.235 120.400 0.128 0.000 2.575 251 D HA 0.396 5.035 4.640 -0.001 0.000 0.250 251 D C 1.700 178.100 176.300 0.167 0.000 1.279 251 D CA -0.312 53.734 54.000 0.076 0.000 0.925 251 D CB 1.083 41.956 40.800 0.121 0.000 1.261 251 D HN 0.655 nan 8.370 nan 0.000 0.567 252 M N 1.216 120.838 119.600 0.038 0.000 2.426 252 M HA -0.034 4.445 4.480 -0.001 0.000 0.261 252 M C 0.148 176.303 176.300 -0.241 0.000 1.068 252 M CA 1.345 56.593 55.300 -0.087 0.000 1.066 252 M CB -0.487 31.867 32.600 -0.410 0.000 1.399 252 M HN 0.210 nan 8.290 nan 0.000 0.449 253 F N -0.014 119.960 119.950 0.039 0.000 2.789 253 F HA 0.119 4.645 4.527 -0.001 0.000 0.300 253 F C 1.837 177.668 175.800 0.052 0.000 1.132 253 F CA -0.052 57.972 58.000 0.040 0.000 1.404 253 F CB 0.013 38.999 39.000 -0.022 0.000 1.114 253 F HN -0.034 nan 8.300 nan 0.000 0.584 254 V N -1.471 118.554 119.914 0.185 0.000 2.602 254 V HA 0.155 4.275 4.120 -0.001 0.000 0.235 254 V C 0.573 176.721 176.094 0.089 0.000 1.087 254 V CA 0.942 63.323 62.300 0.135 0.000 1.117 254 V CB 0.246 32.146 31.823 0.128 0.000 0.820 254 V HN 0.220 nan 8.190 nan 0.000 0.490 255 S N -0.469 115.274 115.700 0.071 0.000 2.543 255 S HA 0.612 5.081 4.470 -0.001 0.000 0.274 255 S C -1.545 172.974 174.600 -0.135 0.000 1.149 255 S CA -0.741 57.455 58.200 -0.006 0.000 0.866 255 S CB 1.908 65.102 63.200 -0.009 0.000 1.111 255 S HN 0.074 nan 8.310 nan 0.000 0.457 256 I N 1.702 122.132 120.570 -0.233 0.000 2.412 256 I HA 0.490 4.659 4.170 -0.001 0.000 0.296 256 I C -2.442 173.405 176.117 -0.451 0.000 0.987 256 I CA -2.385 58.607 61.300 -0.513 0.000 1.180 256 I CB 0.904 38.714 38.000 -0.316 0.000 1.340 256 I HN 0.493 nan 8.210 nan 0.000 0.455 257 P HA 0.082 nan 4.420 nan 0.000 0.266 257 P C -0.340 176.829 177.300 -0.219 0.000 1.195 257 P CA -0.056 62.835 63.100 -0.347 0.000 0.768 257 P CB 0.518 32.010 31.700 -0.347 0.000 0.838 258 K N 1.705 122.021 120.400 -0.141 0.000 2.295 258 K HA 0.595 4.915 4.320 -0.001 0.000 0.270 258 K C -0.072 176.475 176.600 -0.089 0.000 1.011 258 K CA -0.016 56.211 56.287 -0.100 0.000 0.953 258 K CB 0.541 32.996 32.500 -0.074 0.000 0.956 258 K HN 0.562 nan 8.250 nan 0.000 0.477 259 A N 1.386 124.163 122.820 -0.072 0.000 2.544 259 A HA 0.171 4.490 4.320 -0.001 0.000 0.291 259 A C -0.785 176.772 177.584 -0.044 0.000 1.055 259 A CA -0.759 51.243 52.037 -0.058 0.000 0.651 259 A CB 0.726 19.689 19.000 -0.062 0.000 1.296 259 A HN 0.680 nan 8.150 nan 0.000 0.431 260 D N 0.326 120.704 120.400 -0.036 0.000 2.363 260 D HA 0.388 5.027 4.640 -0.001 0.000 0.220 260 D C 0.632 176.928 176.300 -0.007 0.000 0.994 260 D CA 1.889 55.874 54.000 -0.026 0.000 0.890 260 D CB 0.421 41.205 40.800 -0.027 0.000 0.906 260 D HN 1.056 nan 8.370 nan 0.000 0.530 261 A N -0.405 122.415 122.820 0.000 0.000 2.599 261 A HA 0.515 4.835 4.320 -0.001 0.000 0.294 261 A C -1.255 176.350 177.584 0.035 0.000 1.055 261 A CA -0.639 51.417 52.037 0.032 0.000 0.683 261 A CB 1.242 20.275 19.000 0.055 0.000 1.278 261 A HN -0.107 nan 8.150 nan 0.000 0.412 262 V N 0.890 120.833 119.914 0.049 0.000 2.667 262 V HA 0.723 4.842 4.120 -0.001 0.000 0.308 262 V C -0.996 175.156 176.094 0.097 0.000 1.048 262 V CA -0.435 61.887 62.300 0.037 0.000 0.928 262 V CB 1.708 33.529 31.823 -0.003 0.000 1.004 262 V HN 0.891 nan 8.190 nan 0.000 0.444 263 F N 4.264 124.168 119.950 -0.077 0.000 2.477 263 F HA 0.578 5.104 4.527 -0.001 0.000 0.335 263 F C 0.372 176.089 175.800 -0.138 0.000 1.130 263 F CA -0.651 57.301 58.000 -0.080 0.000 0.948 263 F CB 1.778 40.760 39.000 -0.031 0.000 1.154 263 F HN 0.376 nan 8.300 nan 0.000 0.439 264 M N 2.699 121.870 119.600 -0.715 0.000 2.156 264 M HA 0.173 4.652 4.480 -0.001 0.000 0.238 264 M C 0.236 176.097 176.300 -0.730 0.000 1.165 264 M CA 0.641 55.591 55.300 -0.584 0.000 1.153 264 M CB -0.935 31.402 32.600 -0.438 0.000 1.200 264 M HN 0.526 nan 8.290 nan 0.000 0.442 265 K N 0.347 120.257 120.400 -0.817 0.000 6.195 265 K HA -0.168 4.151 4.320 -0.001 0.000 0.682 265 K C -1.415 174.924 176.600 -0.435 0.000 1.565 265 K CA 0.623 56.454 56.287 -0.760 0.000 1.637 265 K CB -1.375 30.588 32.500 -0.894 0.000 1.930 265 K HN 0.481 nan 8.250 nan 0.000 0.344 266 W N 3.138 124.253 121.300 -0.308 0.000 5.538 266 W HA -0.298 4.362 4.660 -0.001 0.000 0.377 266 W C 0.465 176.756 176.519 -0.380 0.000 1.406 266 W CA 0.528 57.581 57.345 -0.487 0.000 0.940 266 W CB -2.343 26.907 29.460 -0.349 0.000 2.536 266 W HN 0.534 nan 8.180 nan 0.000 1.504 267 I N -1.896 118.679 120.570 0.008 0.000 3.300 267 I HA -0.085 4.084 4.170 -0.001 0.000 0.279 267 I C 2.245 178.636 176.117 0.456 0.000 1.172 267 I CA 0.737 62.148 61.300 0.185 0.000 1.431 267 I CB -1.137 36.832 38.000 -0.052 0.000 1.240 267 I HN 0.018 nan 8.210 nan 0.000 0.453 268 C N 1.319 120.862 119.300 0.405 0.000 2.425 268 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 268 C C 2.771 178.114 174.990 0.588 0.000 1.280 268 C CA 1.338 60.719 59.018 0.606 0.000 1.744 268 C CB -1.665 26.415 27.740 0.567 0.000 1.989 268 C HN 0.591 nan 8.230 nan 0.000 0.491 269 H N -0.677 118.638 119.070 0.410 0.000 2.545 269 H HA -0.070 4.485 4.556 -0.001 0.000 0.282 269 H C 1.053 176.504 175.328 0.204 0.000 1.020 269 H CA 1.112 57.330 56.048 0.283 0.000 1.243 269 H CB -0.274 29.634 29.762 0.243 0.000 1.377 269 H HN 0.319 nan 8.280 nan 0.000 0.581 270 D N -0.335 120.424 120.400 0.598 0.000 2.348 270 D HA 0.025 4.665 4.640 -0.001 0.000 0.211 270 D C -0.108 176.105 176.300 -0.145 0.000 0.998 270 D CA 0.287 54.368 54.000 0.135 0.000 0.873 270 D CB 0.241 40.971 40.800 -0.116 0.000 0.925 270 D HN 0.401 nan 8.370 nan 0.000 0.524 271 W N 0.651 122.164 121.300 0.355 0.000 2.882 271 W HA 0.268 4.928 4.660 -0.001 0.000 0.345 271 W C 0.610 177.267 176.519 0.231 0.000 1.125 271 W CA -0.900 56.660 57.345 0.358 0.000 1.167 271 W CB 1.006 30.800 29.460 0.556 0.000 1.431 271 W HN -0.303 nan 8.180 nan 0.000 0.543 272 S N 0.095 116.025 115.700 0.384 0.000 2.617 272 S HA 0.006 4.476 4.470 -0.001 0.000 0.259 272 S C 0.658 175.339 174.600 0.134 0.000 1.301 272 S CA 0.158 58.446 58.200 0.147 0.000 0.984 272 S CB 0.931 64.111 63.200 -0.032 0.000 0.954 272 S HN 0.382 nan 8.310 nan 0.000 0.572 273 D N 0.393 120.816 120.400 0.039 0.000 2.144 273 D HA -0.083 4.557 4.640 -0.001 0.000 0.200 273 D C 1.824 178.129 176.300 0.009 0.000 0.978 273 D CA 1.460 55.469 54.000 0.016 0.000 0.833 273 D CB -0.430 40.360 40.800 -0.016 0.000 0.961 273 D HN 0.812 nan 8.370 nan 0.000 0.470 274 E N 0.162 120.352 120.200 -0.018 0.000 2.038 274 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 274 E C 1.738 178.402 176.600 0.107 0.000 1.000 274 E CA 1.134 57.528 56.400 -0.009 0.000 0.803 274 E CB -0.103 29.536 29.700 -0.102 0.000 0.750 274 E HN 0.531 nan 8.360 nan 0.000 0.448 275 H N -1.243 117.898 119.070 0.117 0.000 2.462 275 H HA -0.050 4.506 4.556 -0.001 0.000 0.292 275 H C 2.359 177.663 175.328 -0.040 0.000 1.049 275 H CA 0.619 56.788 56.048 0.202 0.000 1.334 275 H CB 0.131 30.141 29.762 0.414 0.000 1.404 275 H HN 0.264 nan 8.280 nan 0.000 0.544 276 C N 0.425 119.671 119.300 -0.090 0.000 2.457 276 C HA -0.086 4.374 4.460 -0.001 0.000 0.278 276 C C 2.663 177.285 174.990 -0.614 0.000 1.309 276 C CA 0.541 59.149 59.018 -0.683 0.000 1.735 276 C CB -0.770 26.867 27.740 -0.172 0.000 1.992 276 C HN 0.510 nan 8.230 nan 0.000 0.493 277 L N 0.695 121.803 121.223 -0.191 0.000 2.046 277 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 277 L C 2.571 179.416 176.870 -0.042 0.000 1.077 277 L CA 1.504 56.304 54.840 -0.068 0.000 0.747 277 L CB -0.598 41.459 42.059 -0.003 0.000 0.896 277 L HN 0.290 nan 8.230 nan 0.000 0.432 278 K N 0.982 121.386 120.400 0.007 0.000 2.009 278 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 278 K C 1.882 178.558 176.600 0.127 0.000 1.049 278 K CA 2.151 58.520 56.287 0.137 0.000 0.929 278 K CB -0.376 32.328 32.500 0.341 0.000 0.714 278 K HN 0.323 nan 8.250 nan 0.000 0.440 279 F N -0.464 119.507 119.950 0.035 0.000 2.615 279 F HA 0.205 4.731 4.527 -0.001 0.000 0.297 279 F C 1.344 177.139 175.800 -0.009 0.000 1.124 279 F CA 0.377 58.286 58.000 -0.151 0.000 1.451 279 F CB -0.634 38.029 39.000 -0.563 0.000 1.103 279 F HN -0.075 nan 8.300 nan 0.000 0.569 280 L N 0.336 121.633 121.223 0.125 0.000 2.156 280 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 280 L C 2.424 179.538 176.870 0.407 0.000 1.095 280 L CA 1.090 56.126 54.840 0.328 0.000 0.770 280 L CB -0.529 41.688 42.059 0.263 0.000 0.914 280 L HN 0.116 nan 8.230 nan 0.000 0.439 281 K N -0.221 120.321 120.400 0.236 0.000 2.097 281 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 281 K C 1.818 178.540 176.600 0.203 0.000 1.050 281 K CA 0.984 57.378 56.287 0.178 0.000 0.938 281 K CB -0.066 32.481 32.500 0.079 0.000 0.718 281 K HN 0.252 nan 8.250 nan 0.000 0.442 282 N N 0.762 119.570 118.700 0.180 0.000 2.188 282 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 282 N C 1.724 177.317 175.510 0.137 0.000 1.018 282 N CA 0.927 54.054 53.050 0.127 0.000 0.858 282 N CB -0.464 38.071 38.487 0.080 0.000 0.989 282 N HN 0.189 nan 8.380 nan 0.000 0.426 283 C N 0.026 119.460 119.300 0.223 0.000 2.422 283 C HA -0.089 4.370 4.460 -0.001 0.000 0.279 283 C C 2.466 177.637 174.990 0.301 0.000 1.305 283 C CA -0.060 59.099 59.018 0.236 0.000 1.757 283 C CB -1.316 26.611 27.740 0.311 0.000 1.962 283 C HN 0.433 nan 8.230 nan 0.000 0.499 284 Y N 2.039 122.462 120.300 0.206 0.000 2.133 284 Y HA -0.144 4.405 4.550 -0.001 0.000 0.287 284 Y C 2.494 178.365 175.900 -0.049 0.000 1.134 284 Y CA 1.743 59.812 58.100 -0.051 0.000 1.133 284 Y CB -0.254 38.013 38.460 -0.321 0.000 0.987 284 Y HN 0.215 nan 8.280 nan 0.000 0.502 285 E N 0.106 120.398 120.200 0.153 0.000 2.209 285 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 285 E C 2.140 178.725 176.600 -0.026 0.000 0.993 285 E CA 1.028 57.465 56.400 0.062 0.000 0.819 285 E CB -0.486 29.261 29.700 0.079 0.000 0.745 285 E HN 0.570 nan 8.360 nan 0.000 0.477 286 A N 0.384 123.189 122.820 -0.025 0.000 2.123 286 A HA 0.087 4.406 4.320 -0.001 0.000 0.214 286 A C 1.249 178.791 177.584 -0.070 0.000 1.152 286 A CA 0.126 52.129 52.037 -0.057 0.000 0.728 286 A CB -0.036 18.921 19.000 -0.071 0.000 0.814 286 A HN 0.072 nan 8.150 nan 0.000 0.464 287 L N 0.980 122.148 121.223 -0.093 0.000 2.379 287 L HA 0.354 4.693 4.340 -0.001 0.000 0.269 287 L C -2.103 174.683 176.870 -0.139 0.000 1.084 287 L CA -2.363 52.416 54.840 -0.101 0.000 0.802 287 L CB 1.127 43.141 42.059 -0.075 0.000 1.175 287 L HN 0.061 nan 8.230 nan 0.000 0.448 288 P HA 0.083 nan 4.420 nan 0.000 0.276 288 P C -0.614 176.619 177.300 -0.111 0.000 1.252 288 P CA -0.446 62.601 63.100 -0.088 0.000 0.802 288 P CB 0.745 32.412 31.700 -0.055 0.000 1.035 289 D N 0.503 120.846 120.400 -0.095 0.000 2.417 289 D HA -0.157 4.482 4.640 -0.001 0.000 0.225 289 D C 0.695 176.962 176.300 -0.054 0.000 0.983 289 D CA 1.364 55.312 54.000 -0.087 0.000 0.949 289 D CB -0.737 40.034 40.800 -0.048 0.000 0.879 289 D HN 0.531 nan 8.370 nan 0.000 0.520 290 N N -1.692 116.983 118.700 -0.041 0.000 2.167 290 N HA 0.165 4.904 4.740 -0.001 0.000 0.234 290 N C 0.657 176.171 175.510 0.007 0.000 1.312 290 N CA -0.316 52.729 53.050 -0.008 0.000 0.861 290 N CB 0.224 38.708 38.487 -0.005 0.000 1.217 290 N HN -0.021 nan 8.380 nan 0.000 0.504 291 G N 0.595 109.392 108.800 -0.005 0.000 2.588 291 G HA2 0.531 4.490 3.960 -0.001 0.000 0.281 291 G HA3 0.531 4.490 3.960 -0.001 0.000 0.281 291 G C -0.544 174.413 174.900 0.096 0.000 1.236 291 G CA -0.617 44.498 45.100 0.026 0.000 0.969 291 G HN 0.387 nan 8.290 nan 0.000 0.504 292 K N -2.079 118.381 120.400 0.101 0.000 2.509 292 K HA 0.637 4.956 4.320 -0.001 0.000 0.266 292 K C -1.837 174.810 176.600 0.078 0.000 0.987 292 K CA -0.888 55.479 56.287 0.133 0.000 0.868 292 K CB 2.179 34.727 32.500 0.080 0.000 1.421 292 K HN 0.239 nan 8.250 nan 0.000 0.444 293 V N 2.534 122.439 119.914 -0.015 0.000 2.370 293 V HA 0.345 4.464 4.120 -0.001 0.000 0.283 293 V C -0.241 175.709 176.094 -0.239 0.000 1.023 293 V CA -0.758 61.447 62.300 -0.158 0.000 0.857 293 V CB 1.118 32.716 31.823 -0.375 0.000 0.985 293 V HN 0.619 nan 8.190 nan 0.000 0.443 294 I N 5.858 126.332 120.570 -0.160 0.000 2.282 294 I HA 0.277 4.447 4.170 -0.001 0.000 0.290 294 I C -0.291 175.591 176.117 -0.391 0.000 1.090 294 I CA -0.321 60.869 61.300 -0.184 0.000 1.231 294 I CB 1.069 39.130 38.000 0.102 0.000 1.434 294 I HN 0.290 nan 8.210 nan 0.000 0.487 295 V N 5.560 125.157 119.914 -0.529 0.000 2.407 295 V HA 0.548 4.667 4.120 -0.001 0.000 0.278 295 V C 0.556 176.354 176.094 -0.493 0.000 1.037 295 V CA -0.526 61.417 62.300 -0.595 0.000 0.900 295 V CB 1.407 32.789 31.823 -0.735 0.000 0.983 295 V HN 0.779 nan 8.190 nan 0.000 0.459 296 A N 4.913 127.432 122.820 -0.501 0.000 2.328 296 A HA 0.789 5.108 4.320 -0.001 0.000 0.318 296 A C -0.210 177.301 177.584 -0.122 0.000 1.347 296 A CA -0.448 51.390 52.037 -0.330 0.000 0.842 296 A CB 0.340 19.087 19.000 -0.420 0.000 1.148 296 A HN 0.750 nan 8.150 nan 0.000 0.499 297 E N 0.594 120.793 120.200 -0.002 0.000 2.433 297 E HA 0.310 4.659 4.350 -0.001 0.000 0.278 297 E C -1.110 175.654 176.600 0.273 0.000 0.976 297 E CA -0.445 56.075 56.400 0.201 0.000 0.793 297 E CB 1.928 31.714 29.700 0.143 0.000 1.311 297 E HN 0.576 nan 8.360 nan 0.000 0.460 298 C N 1.228 120.740 119.300 0.353 0.000 2.604 298 C HA 0.485 4.944 4.460 -0.001 0.000 0.396 298 C C 0.494 175.680 174.990 0.327 0.000 1.282 298 C CA -0.190 59.036 59.018 0.346 0.000 2.292 298 C CB -0.430 27.479 27.740 0.282 0.000 2.633 298 C HN 0.388 nan 8.230 nan 0.000 0.620 299 I N 3.283 123.974 120.570 0.202 0.000 2.436 299 I HA 0.282 4.451 4.170 -0.001 0.000 0.289 299 I C -0.630 175.527 176.117 0.065 0.000 1.010 299 I CA -0.555 60.816 61.300 0.118 0.000 1.098 299 I CB 1.285 39.167 38.000 -0.197 0.000 1.266 299 I HN 0.294 nan 8.210 nan 0.000 0.434 300 L N 9.244 130.527 121.223 0.101 0.000 2.331 300 L HA 0.430 4.770 4.340 -0.001 0.000 0.278 300 L C -1.996 174.892 176.870 0.031 0.000 1.106 300 L CA -1.537 53.342 54.840 0.064 0.000 0.824 300 L CB 0.385 42.478 42.059 0.057 0.000 1.142 300 L HN 0.337 nan 8.230 nan 0.000 0.443 301 P HA 0.100 nan 4.420 nan 0.000 0.277 301 P C 0.798 178.109 177.300 0.018 0.000 1.240 301 P CA -0.396 62.715 63.100 0.018 0.000 0.798 301 P CB 1.390 33.106 31.700 0.027 0.000 0.979 302 V N 1.074 120.995 119.914 0.012 0.000 2.407 302 V HA -0.136 3.983 4.120 -0.001 0.000 0.248 302 V C 1.378 177.479 176.094 0.012 0.000 1.055 302 V CA 2.287 64.591 62.300 0.007 0.000 1.049 302 V CB -1.029 30.795 31.823 0.002 0.000 0.662 302 V HN 0.723 nan 8.190 nan 0.000 0.455 303 A N -0.079 122.751 122.820 0.016 0.000 2.324 303 A HA 0.726 5.046 4.320 -0.001 0.000 0.330 303 A C -2.545 175.054 177.584 0.026 0.000 1.165 303 A CA -1.531 50.518 52.037 0.019 0.000 0.813 303 A CB 0.623 19.634 19.000 0.018 0.000 1.197 303 A HN 0.223 nan 8.150 nan 0.000 0.484 304 P HA 0.437 nan 4.420 nan 0.000 0.272 304 P C -1.043 176.279 177.300 0.035 0.000 1.230 304 P CA 0.131 63.252 63.100 0.035 0.000 0.788 304 P CB 0.596 32.317 31.700 0.035 0.000 0.949 305 D N -3.019 117.405 120.400 0.041 0.000 2.671 305 D HA 0.207 4.846 4.640 -0.001 0.000 0.273 305 D C -0.300 176.025 176.300 0.042 0.000 1.264 305 D CA -0.757 53.266 54.000 0.038 0.000 0.788 305 D CB -0.006 40.816 40.800 0.036 0.000 1.324 305 D HN 0.096 nan 8.370 nan 0.000 0.424 306 S N -0.765 114.957 115.700 0.038 0.000 2.631 306 S HA 0.166 4.636 4.470 -0.001 0.000 0.217 306 S C 0.730 175.349 174.600 0.033 0.000 0.958 306 S CA -0.066 58.157 58.200 0.038 0.000 0.920 306 S CB -0.888 62.330 63.200 0.030 0.000 0.776 306 S HN 0.761 nan 8.310 nan 0.000 0.517 307 S N 1.275 116.994 115.700 0.033 0.000 2.568 307 S HA 0.274 4.743 4.470 -0.001 0.000 0.282 307 S C 1.042 175.654 174.600 0.019 0.000 1.338 307 S CA -0.719 57.499 58.200 0.029 0.000 1.045 307 S CB 0.256 63.480 63.200 0.039 0.000 0.873 307 S HN 0.387 nan 8.310 nan 0.000 0.516 308 L N 2.328 123.554 121.223 0.006 0.000 2.191 308 L HA -0.105 4.235 4.340 -0.001 0.000 0.212 308 L C 2.900 179.758 176.870 -0.021 0.000 1.103 308 L CA 1.399 56.225 54.840 -0.023 0.000 0.769 308 L CB -1.014 41.026 42.059 -0.032 0.000 0.908 308 L HN 0.966 nan 8.230 nan 0.000 0.438 309 A N -0.279 122.553 122.820 0.021 0.000 1.855 309 A HA -0.186 4.134 4.320 -0.001 0.000 0.215 309 A C 2.358 179.979 177.584 0.062 0.000 1.191 309 A CA 2.257 54.329 52.037 0.059 0.000 0.613 309 A CB -0.894 18.168 19.000 0.103 0.000 0.829 309 A HN 0.346 nan 8.150 nan 0.000 0.442 310 T N 0.115 114.703 114.554 0.057 0.000 2.788 310 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 310 T C 1.884 176.609 174.700 0.041 0.000 1.044 310 T CA 1.732 63.867 62.100 0.058 0.000 1.139 310 T CB -0.200 68.700 68.868 0.054 0.000 0.867 310 T HN 0.514 nan 8.240 nan 0.000 0.454 311 K N 0.531 120.936 120.400 0.007 0.000 2.148 311 K HA 0.010 4.329 4.320 -0.001 0.000 0.204 311 K C 2.627 179.120 176.600 -0.178 0.000 1.050 311 K CA 0.964 57.235 56.287 -0.027 0.000 0.942 311 K CB -0.377 32.090 32.500 -0.055 0.000 0.724 311 K HN 0.375 nan 8.250 nan 0.000 0.446 312 G N 0.906 109.605 108.800 -0.167 0.000 2.421 312 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 312 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 312 G C 1.489 176.370 174.900 -0.032 0.000 1.171 312 G CA 0.822 45.816 45.100 -0.177 0.000 0.775 312 G HN 0.243 nan 8.290 nan 0.000 0.543 313 V N 0.282 120.223 119.914 0.045 0.000 2.488 313 V HA -0.056 4.064 4.120 -0.001 0.000 0.246 313 V C 2.848 179.004 176.094 0.103 0.000 1.046 313 V CA 1.645 64.003 62.300 0.097 0.000 1.053 313 V CB -0.092 31.808 31.823 0.129 0.000 0.679 313 V HN 0.162 nan 8.190 nan 0.000 0.458 314 V N 0.216 120.194 119.914 0.106 0.000 2.515 314 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 314 V C 2.319 178.524 176.094 0.185 0.000 1.058 314 V CA 2.285 64.662 62.300 0.127 0.000 1.064 314 V CB -1.058 30.838 31.823 0.121 0.000 0.675 314 V HN 0.694 nan 8.190 nan 0.000 0.461 315 H N -0.486 118.603 119.070 0.033 0.000 2.293 315 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 315 H C 2.374 177.729 175.328 0.044 0.000 1.082 315 H CA 1.625 57.693 56.048 0.033 0.000 1.308 315 H CB 0.101 29.875 29.762 0.019 0.000 1.375 315 H HN 0.261 nan 8.280 nan 0.000 0.495 316 I N 1.033 121.704 120.570 0.169 0.000 2.248 316 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 316 I C 2.180 178.321 176.117 0.039 0.000 1.107 316 I CA 1.456 62.801 61.300 0.075 0.000 1.373 316 I CB -1.075 36.947 38.000 0.038 0.000 1.055 316 I HN 0.322 nan 8.210 nan 0.000 0.418 317 D N 0.854 121.289 120.400 0.059 0.000 2.117 317 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 317 D C 2.143 178.461 176.300 0.031 0.000 0.987 317 D CA 1.545 55.564 54.000 0.032 0.000 0.829 317 D CB 0.244 41.073 40.800 0.048 0.000 0.961 317 D HN 0.230 nan 8.370 nan 0.000 0.460 318 V N -1.234 118.721 119.914 0.070 0.000 2.719 318 V HA -0.021 4.098 4.120 -0.001 0.000 0.252 318 V C 2.322 178.485 176.094 0.115 0.000 1.065 318 V CA 0.789 63.146 62.300 0.096 0.000 1.086 318 V CB -0.695 31.197 31.823 0.115 0.000 0.700 318 V HN 0.227 nan 8.190 nan 0.000 0.467 319 I N -0.468 120.176 120.570 0.124 0.000 2.226 319 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 319 I C 2.631 178.697 176.117 -0.085 0.000 1.100 319 I CA 2.283 63.628 61.300 0.075 0.000 1.374 319 I CB -0.287 37.816 38.000 0.173 0.000 1.057 319 I HN 0.346 nan 8.210 nan 0.000 0.413 320 M N 0.554 120.123 119.600 -0.052 0.000 2.108 320 M HA -0.219 4.260 4.480 -0.001 0.000 0.261 320 M C 2.064 178.292 176.300 -0.119 0.000 1.066 320 M CA 1.802 57.047 55.300 -0.091 0.000 1.107 320 M CB -0.528 32.000 32.600 -0.120 0.000 1.356 320 M HN 0.164 nan 8.290 nan 0.000 0.406 321 L N 0.016 121.178 121.223 -0.101 0.000 2.079 321 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 321 L C 2.206 178.950 176.870 -0.211 0.000 1.081 321 L CA 2.247 57.025 54.840 -0.103 0.000 0.752 321 L CB -1.165 40.872 42.059 -0.038 0.000 0.896 321 L HN 0.318 nan 8.230 nan 0.000 0.433 322 A N -1.560 121.008 122.820 -0.420 0.000 1.872 322 A HA -0.144 4.175 4.320 -0.001 0.000 0.214 322 A C 1.991 179.168 177.584 -0.678 0.000 1.187 322 A CA 1.696 53.256 52.037 -0.794 0.000 0.614 322 A CB -0.623 17.389 19.000 -1.648 0.000 0.826 322 A HN 0.705 nan 8.150 nan 0.000 0.442 323 H N -0.717 118.232 119.070 -0.202 0.000 2.855 323 H HA 0.050 4.605 4.556 -0.001 0.000 0.259 323 H C 0.601 175.811 175.328 -0.196 0.000 0.972 323 H CA -0.048 55.877 56.048 -0.205 0.000 1.213 323 H CB -0.610 28.995 29.762 -0.263 0.000 1.451 323 H HN 0.624 nan 8.280 nan 0.000 0.484 324 N N 4.146 122.815 118.700 -0.053 0.000 2.174 324 N HA -0.074 4.666 4.740 -0.001 0.000 0.215 324 N C -1.723 173.768 175.510 -0.032 0.000 1.322 324 N CA -0.397 52.630 53.050 -0.039 0.000 0.880 324 N CB 0.711 39.163 38.487 -0.058 0.000 1.090 324 N HN 0.094 nan 8.380 nan 0.000 0.436 325 P HA 0.255 nan 4.420 nan 0.000 0.282 325 P C 0.093 177.398 177.300 0.008 0.000 1.327 325 P CA 0.463 63.587 63.100 0.039 0.000 0.949 325 P CB 0.830 32.627 31.700 0.162 0.000 1.445 326 G N -0.914 107.874 108.800 -0.019 0.000 3.034 326 G HA2 0.153 4.113 3.960 -0.001 0.000 0.222 326 G HA3 0.153 4.113 3.960 -0.001 0.000 0.222 326 G C 0.137 175.029 174.900 -0.012 0.000 0.980 326 G CA -0.242 44.851 45.100 -0.013 0.000 1.008 326 G HN 0.524 nan 8.290 nan 0.000 0.632 327 G N -0.073 108.710 108.800 -0.029 0.000 2.491 327 G HA2 0.933 4.892 3.960 -0.001 0.000 0.327 327 G HA3 0.933 4.892 3.960 -0.001 0.000 0.327 327 G C -0.412 174.483 174.900 -0.008 0.000 1.189 327 G CA -0.117 44.983 45.100 0.001 0.000 0.956 327 G HN 1.009 nan 8.290 nan 0.000 0.491 328 K N -0.811 119.606 120.400 0.029 0.000 2.658 328 K HA 0.450 4.770 4.320 -0.001 0.000 0.293 328 K C -1.092 175.550 176.600 0.069 0.000 1.026 328 K CA -0.929 55.367 56.287 0.015 0.000 0.871 328 K CB 0.868 33.373 32.500 0.008 0.000 1.524 328 K HN 0.312 nan 8.250 nan 0.000 0.400 329 E N 1.065 121.301 120.200 0.060 0.000 2.349 329 E HA 0.440 4.790 4.350 -0.001 0.000 0.262 329 E C -0.449 176.168 176.600 0.029 0.000 1.088 329 E CA -0.526 55.941 56.400 0.113 0.000 0.899 329 E CB 0.825 30.596 29.700 0.118 0.000 1.044 329 E HN 0.519 nan 8.360 nan 0.000 0.420 330 R N -0.416 120.080 120.500 -0.008 0.000 2.888 330 R HA 0.449 4.788 4.340 -0.001 0.000 0.266 330 R C -0.162 176.096 176.300 -0.070 0.000 1.020 330 R CA -0.713 55.255 56.100 -0.220 0.000 0.963 330 R CB 1.599 31.416 30.300 -0.804 0.000 1.197 330 R HN 0.612 nan 8.270 nan 0.000 0.481 331 T N -2.270 112.226 114.554 -0.097 0.000 2.918 331 T HA 0.068 4.417 4.350 -0.001 0.000 0.283 331 T C 1.075 175.836 174.700 0.102 0.000 1.001 331 T CA -0.721 61.387 62.100 0.014 0.000 1.041 331 T CB 1.744 70.600 68.868 -0.019 0.000 1.028 331 T HN 0.690 nan 8.240 nan 0.000 0.511 332 Q N 0.731 120.619 119.800 0.147 0.000 2.077 332 Q HA -0.238 4.101 4.340 -0.001 0.000 0.206 332 Q C 2.166 178.209 176.000 0.071 0.000 0.989 332 Q CA 1.929 57.864 55.803 0.220 0.000 0.853 332 Q CB -0.204 28.616 28.738 0.137 0.000 0.907 332 Q HN 0.820 nan 8.270 nan 0.000 0.418 333 K N -0.085 120.300 120.400 -0.024 0.000 2.209 333 K HA -0.169 4.150 4.320 -0.001 0.000 0.204 333 K C 1.597 178.108 176.600 -0.148 0.000 1.048 333 K CA 1.484 57.703 56.287 -0.114 0.000 0.940 333 K CB 0.125 32.576 32.500 -0.081 0.000 0.729 333 K HN 0.317 nan 8.250 nan 0.000 0.451 334 E N -0.696 119.425 120.200 -0.131 0.000 2.158 334 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 334 E C 1.632 178.115 176.600 -0.195 0.000 0.982 334 E CA 0.870 57.158 56.400 -0.187 0.000 0.823 334 E CB -0.026 29.528 29.700 -0.243 0.000 0.766 334 E HN 0.285 nan 8.360 nan 0.000 0.468 335 F N 1.318 121.231 119.950 -0.062 0.000 2.146 335 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 335 F C 2.607 178.189 175.800 -0.364 0.000 1.096 335 F CA 0.678 58.684 58.000 0.010 0.000 1.275 335 F CB 0.156 39.312 39.000 0.259 0.000 1.008 335 F HN -0.036 nan 8.300 nan 0.000 0.480 336 E N 0.806 120.649 120.200 -0.595 0.000 2.070 336 E HA -0.236 4.114 4.350 -0.001 0.000 0.197 336 E C 1.720 178.017 176.600 -0.504 0.000 1.004 336 E CA 1.733 57.478 56.400 -1.092 0.000 0.805 336 E CB -0.389 28.744 29.700 -0.946 0.000 0.744 336 E HN 0.362 nan 8.360 nan 0.000 0.451 337 D N 0.206 120.428 120.400 -0.297 0.000 2.178 337 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 337 D C 2.160 178.390 176.300 -0.117 0.000 0.980 337 D CA 0.441 54.336 54.000 -0.175 0.000 0.842 337 D CB -0.223 40.499 40.800 -0.129 0.000 0.948 337 D HN 0.218 nan 8.370 nan 0.000 0.472 338 L N 0.483 121.653 121.223 -0.089 0.000 2.044 338 L HA -0.093 4.246 4.340 -0.001 0.000 0.205 338 L C 2.492 179.378 176.870 0.027 0.000 1.075 338 L CA 0.969 55.822 54.840 0.023 0.000 0.747 338 L CB -0.326 41.832 42.059 0.165 0.000 0.903 338 L HN -0.021 nan 8.230 nan 0.000 0.435 339 A N 0.239 122.919 122.820 -0.234 0.000 1.865 339 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 339 A C 2.275 179.885 177.584 0.044 0.000 1.191 339 A CA 1.885 53.687 52.037 -0.392 0.000 0.623 339 A CB -0.429 17.846 19.000 -1.207 0.000 0.826 339 A HN 0.323 nan 8.150 nan 0.000 0.444 340 K N -1.001 119.359 120.400 -0.067 0.000 2.097 340 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 340 K C 2.054 178.654 176.600 0.001 0.000 1.049 340 K CA 1.099 57.380 56.287 -0.009 0.000 0.933 340 K CB -0.465 31.997 32.500 -0.063 0.000 0.717 340 K HN 0.489 nan 8.250 nan 0.000 0.442 341 G N 0.985 109.782 108.800 -0.004 0.000 2.471 341 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.219 341 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.219 341 G C 1.360 176.265 174.900 0.009 0.000 1.125 341 G CA 0.757 45.853 45.100 -0.006 0.000 0.775 341 G HN 0.343 nan 8.290 nan 0.000 0.548 342 A N -0.494 122.382 122.820 0.094 0.000 2.275 342 A HA 0.507 4.826 4.320 -0.001 0.000 0.212 342 A C 1.825 179.315 177.584 -0.156 0.000 1.201 342 A CA 1.110 53.210 52.037 0.104 0.000 0.843 342 A CB -0.290 18.953 19.000 0.405 0.000 0.873 342 A HN 1.492 nan 8.150 nan 0.000 0.492 343 G N -1.816 106.882 108.800 -0.170 0.000 2.132 343 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.234 343 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.234 343 G C 0.362 175.055 174.900 -0.344 0.000 0.989 343 G CA 0.289 45.139 45.100 -0.415 0.000 0.676 343 G HN 0.379 nan 8.290 nan 0.000 0.522 344 F N 1.135 121.118 119.950 0.055 0.000 2.748 344 F HA 0.067 4.593 4.527 -0.001 0.000 0.299 344 F C 2.385 178.284 175.800 0.165 0.000 1.154 344 F CA 1.479 59.616 58.000 0.228 0.000 1.446 344 F CB 0.175 39.319 39.000 0.240 0.000 1.112 344 F HN 0.538 nan 8.300 nan 0.000 0.584 345 Q N -0.007 119.909 119.800 0.193 0.000 2.308 345 Q HA -0.228 4.111 4.340 -0.001 0.000 0.229 345 Q C -0.041 176.060 176.000 0.168 0.000 0.902 345 Q CA 1.394 57.281 55.803 0.139 0.000 1.244 345 Q CB -2.353 26.447 28.738 0.104 0.000 1.810 345 Q HN 0.484 nan 8.270 nan 0.000 0.559 346 G N 0.057 108.999 108.800 0.237 0.000 2.760 346 G HA2 0.559 4.519 3.960 -0.001 0.000 0.296 346 G HA3 0.559 4.519 3.960 -0.001 0.000 0.296 346 G C -1.994 173.060 174.900 0.257 0.000 1.427 346 G CA -0.438 44.794 45.100 0.219 0.000 1.109 346 G HN 0.257 nan 8.290 nan 0.000 0.553 347 F N 1.933 121.905 119.950 0.036 0.000 2.596 347 F HA 0.814 5.340 4.527 -0.001 0.000 0.311 347 F C -0.993 174.829 175.800 0.036 0.000 1.116 347 F CA -1.038 56.957 58.000 -0.008 0.000 0.957 347 F CB 2.692 41.631 39.000 -0.102 0.000 1.250 347 F HN 0.468 nan 8.300 nan 0.000 0.444 348 K N 5.165 125.179 120.400 -0.642 0.000 2.619 348 K HA 0.535 4.855 4.320 -0.001 0.000 0.251 348 K C -2.193 174.090 176.600 -0.529 0.000 0.987 348 K CA -0.481 55.555 56.287 -0.419 0.000 0.844 348 K CB 1.686 34.102 32.500 -0.140 0.000 1.237 348 K HN 0.415 nan 8.250 nan 0.000 0.447 349 V N 6.309 125.958 119.914 -0.443 0.000 2.405 349 V HA 0.204 4.323 4.120 -0.001 0.000 0.264 349 V C 0.778 176.768 176.094 -0.173 0.000 1.048 349 V CA -0.271 61.888 62.300 -0.234 0.000 0.966 349 V CB 0.134 31.941 31.823 -0.026 0.000 1.015 349 V HN 0.750 nan 8.190 nan 0.000 0.477 350 H N 2.917 121.930 119.070 -0.095 0.000 2.816 350 H HA 0.294 4.849 4.556 -0.001 0.000 0.250 350 H C 1.110 176.430 175.328 -0.012 0.000 1.562 350 H CA 0.096 56.120 56.048 -0.041 0.000 1.630 350 H CB 0.987 30.726 29.762 -0.038 0.000 1.618 350 H HN 0.891 nan 8.280 nan 0.000 0.912 351 C N 0.964 120.349 119.300 0.141 0.000 2.924 351 C HA 0.031 4.490 4.460 -0.001 0.000 0.355 351 C C 0.778 175.711 174.990 -0.094 0.000 1.330 351 C CA -0.536 58.496 59.018 0.025 0.000 2.007 351 C CB -1.118 26.645 27.740 0.038 0.000 2.504 351 C HN 0.887 nan 8.230 nan 0.000 0.751 352 N N -0.027 118.533 118.700 -0.233 0.000 2.371 352 N HA 0.561 5.301 4.740 -0.001 0.000 0.291 352 N C -1.106 174.199 175.510 -0.343 0.000 1.053 352 N CA -0.021 52.698 53.050 -0.552 0.000 0.870 352 N CB 1.680 39.551 38.487 -1.027 0.000 1.503 352 N HN 1.211 nan 8.380 nan 0.000 0.485 353 A N 3.411 126.067 122.820 -0.273 0.000 2.277 353 A HA 0.540 4.860 4.320 -0.001 0.000 0.318 353 A C -0.199 177.355 177.584 -0.051 0.000 1.339 353 A CA -0.732 51.170 52.037 -0.225 0.000 0.875 353 A CB -0.632 18.264 19.000 -0.175 0.000 1.158 353 A HN 0.893 nan 8.150 nan 0.000 0.514 354 F N 2.184 122.101 119.950 -0.055 0.000 2.943 354 F HA -0.363 4.164 4.527 -0.001 0.000 0.258 354 F C 1.273 177.073 175.800 0.000 0.000 0.995 354 F CA 0.966 58.952 58.000 -0.023 0.000 0.896 354 F CB -1.245 37.769 39.000 0.023 0.000 0.821 354 F HN 1.037 nan 8.300 nan 0.000 0.828 355 N N -1.767 117.003 118.700 0.117 0.000 2.886 355 N HA -0.200 4.540 4.740 -0.001 0.000 0.204 355 N C 0.173 175.804 175.510 0.202 0.000 0.998 355 N CA 1.281 54.417 53.050 0.143 0.000 1.114 355 N CB -0.600 37.995 38.487 0.179 0.000 0.964 355 N HN 0.308 nan 8.380 nan 0.000 0.581 356 T N 1.603 116.261 114.554 0.173 0.000 2.723 356 T HA 0.312 4.661 4.350 -0.001 0.000 0.297 356 T C -0.564 174.181 174.700 0.074 0.000 0.925 356 T CA 0.029 62.274 62.100 0.241 0.000 1.030 356 T CB 0.147 69.197 68.868 0.304 0.000 0.905 356 T HN 0.101 nan 8.240 nan 0.000 0.502 357 Y N 2.684 123.012 120.300 0.046 0.000 2.307 357 Y HA 0.417 4.967 4.550 -0.001 0.000 0.324 357 Y C 0.612 176.432 175.900 -0.133 0.000 1.238 357 Y CA -1.359 56.724 58.100 -0.030 0.000 1.280 357 Y CB 0.612 39.063 38.460 -0.014 0.000 1.248 357 Y HN 0.357 nan 8.280 nan 0.000 0.508 358 I N 4.043 124.566 120.570 -0.078 0.000 2.362 358 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 358 I C -0.398 175.585 176.117 -0.223 0.000 0.994 358 I CA -0.736 60.388 61.300 -0.294 0.000 1.158 358 I CB 0.705 38.333 38.000 -0.619 0.000 1.315 358 I HN 0.607 nan 8.210 nan 0.000 0.451 359 M N 5.459 124.898 119.600 -0.268 0.000 2.598 359 M HA 0.443 4.922 4.480 -0.001 0.000 0.317 359 M C -0.494 175.676 176.300 -0.216 0.000 1.179 359 M CA -0.594 54.571 55.300 -0.225 0.000 0.936 359 M CB 2.616 35.107 32.600 -0.182 0.000 1.713 359 M HN 0.356 nan 8.290 nan 0.000 0.460 360 E N 1.654 121.784 120.200 -0.117 0.000 2.191 360 E HA 0.398 4.747 4.350 -0.001 0.000 0.263 360 E C -1.636 175.057 176.600 0.154 0.000 0.881 360 E CA -0.514 55.871 56.400 -0.024 0.000 0.757 360 E CB 1.799 31.513 29.700 0.024 0.000 1.147 360 E HN 0.323 nan 8.360 nan 0.000 0.414 361 F N 3.212 123.025 119.950 -0.228 0.000 2.390 361 F HA 0.280 4.807 4.527 -0.001 0.000 0.361 361 F C 0.078 175.834 175.800 -0.073 0.000 1.124 361 F CA -1.077 56.763 58.000 -0.267 0.000 1.149 361 F CB 0.283 38.791 39.000 -0.819 0.000 1.160 361 F HN 0.254 nan 8.300 nan 0.000 0.501 362 L N 4.127 125.535 121.223 0.307 0.000 2.276 362 L HA 0.408 4.747 4.340 -0.001 0.000 0.286 362 L C 0.253 177.407 176.870 0.473 0.000 1.061 362 L CA -0.579 54.455 54.840 0.323 0.000 0.807 362 L CB 0.879 43.060 42.059 0.203 0.000 1.177 362 L HN 0.465 nan 8.230 nan 0.000 0.429 363 K N 4.689 125.323 120.400 0.391 0.000 2.253 363 K HA 0.297 4.616 4.320 -0.001 0.000 0.277 363 K C -0.750 175.911 176.600 0.102 0.000 1.053 363 K CA -0.595 55.824 56.287 0.220 0.000 0.892 363 K CB 0.744 33.227 32.500 -0.029 0.000 1.102 363 K HN 0.387 nan 8.250 nan 0.000 0.469 364 K N 5.637 126.101 120.400 0.106 0.000 2.705 364 K HA 0.183 4.502 4.320 -0.001 0.000 0.238 364 K C -1.930 174.710 176.600 0.067 0.000 0.996 364 K CA -0.462 55.867 56.287 0.070 0.000 1.007 364 K CB 1.286 33.834 32.500 0.081 0.000 1.206 364 K HN 0.492 nan 8.250 nan 0.000 0.488 365 V N 0.000 119.938 119.914 0.041 0.000 2.409 365 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 365 V CA 0.000 62.329 62.300 0.048 0.000 1.235 365 V CB 0.000 31.857 31.823 0.057 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556