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 3kxp_1_K DATA FIRST_RESID 11 DATA SEQUENCE HFISRRVDIG RITLNVREKG SGPLXLFFHG ITSNSAVFEP LXIRLSDRFT DATA SEQUENCE TIAVDQRGHG LSDKPETGYE ANDYADDIAG LIRTLARGHA ILVGHSLGAR DATA SEQUENCE NSVTAAAKYP DLVRSVVAID FTPYIETEAL DALEARVNAG SQLFEDIKAV DATA SEQUENCE EAYLAGRYPN IPADAIRIRA ESGYQPVDGG LRPLASSAAX AQTARGLRSD DATA SEQUENCE LVPAYRDVTK PVLIVRGESS KLVSAAALAK TSRLRPDLPV VVVPGADHYV DATA SEQUENCE NEVSPEITLK AITNFIDA 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.146 175.328 -0.304 0.000 0.993 11 H CA 0.000 55.953 56.048 -0.158 0.000 1.023 11 H CB 0.000 29.610 29.762 -0.254 0.000 1.292 12 F N 2.926 122.938 119.950 0.103 0.000 2.422 12 F HA 0.416 4.943 4.527 -0.000 0.000 0.333 12 F C 0.829 176.646 175.800 0.029 0.000 1.095 12 F CA -1.062 56.968 58.000 0.051 0.000 1.038 12 F CB 1.446 40.462 39.000 0.027 0.000 1.156 12 F HN -0.059 nan 8.300 nan 0.000 0.483 13 I N 0.107 120.786 120.570 0.180 0.000 2.321 13 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 13 I C -0.536 175.647 176.117 0.110 0.000 0.998 13 I CA -0.302 61.064 61.300 0.110 0.000 1.227 13 I CB 1.272 39.310 38.000 0.063 0.000 1.368 13 I HN 0.306 nan 8.210 nan 0.000 0.466 14 S N 6.824 122.575 115.700 0.085 0.000 2.585 14 S HA 0.725 5.195 4.470 -0.000 0.000 0.277 14 S C -0.296 174.333 174.600 0.048 0.000 1.241 14 S CA -0.809 57.429 58.200 0.063 0.000 1.041 14 S CB 1.156 64.385 63.200 0.049 0.000 0.987 14 S HN 0.872 nan 8.310 nan 0.000 0.512 15 R N 1.163 121.689 120.500 0.043 0.000 2.633 15 R HA 0.363 4.702 4.340 -0.000 0.000 0.255 15 R C -1.706 174.615 176.300 0.034 0.000 1.106 15 R CA -0.878 55.243 56.100 0.036 0.000 0.959 15 R CB 1.004 31.325 30.300 0.035 0.000 1.259 15 R HN 0.461 nan 8.270 nan 0.000 0.453 16 R N 2.023 122.542 120.500 0.031 0.000 2.267 16 R HA 0.324 4.664 4.340 -0.000 0.000 0.319 16 R C -0.470 175.847 176.300 0.029 0.000 1.067 16 R CA -0.548 55.571 56.100 0.031 0.000 0.936 16 R CB 1.585 31.902 30.300 0.029 0.000 1.006 16 R HN 0.328 nan 8.270 nan 0.000 0.452 17 V N 3.032 122.964 119.914 0.031 0.000 2.435 17 V HA 0.065 4.185 4.120 -0.000 0.000 0.290 17 V C -0.051 176.057 176.094 0.023 0.000 1.030 17 V CA -0.698 61.618 62.300 0.027 0.000 0.881 17 V CB 1.673 33.514 31.823 0.030 0.000 0.983 17 V HN 0.625 nan 8.190 nan 0.000 0.445 18 D N 4.673 125.083 120.400 0.017 0.000 2.347 18 D HA 0.244 4.884 4.640 -0.000 0.000 0.235 18 D C 0.724 177.029 176.300 0.007 0.000 1.149 18 D CA -0.410 53.596 54.000 0.011 0.000 0.850 18 D CB 1.127 41.932 40.800 0.008 0.000 1.061 18 D HN 0.602 nan 8.370 nan 0.000 0.487 19 I N 1.107 121.680 120.570 0.005 0.000 3.858 19 I HA 0.426 4.596 4.170 -0.000 0.000 0.325 19 I C 1.136 177.247 176.117 -0.011 0.000 1.403 19 I CA -0.195 61.104 61.300 -0.002 0.000 1.169 19 I CB -0.031 37.969 38.000 -0.001 0.000 1.077 19 I HN 0.497 nan 8.210 nan 0.000 0.403 20 G N 3.769 112.564 108.800 -0.009 0.000 5.045 20 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.229 20 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.229 20 G C 1.256 176.146 174.900 -0.017 0.000 1.440 20 G CA 0.368 45.460 45.100 -0.012 0.000 0.936 20 G HN 0.602 nan 8.290 nan 0.000 0.690 21 R N 1.180 121.666 120.500 -0.024 0.000 2.285 21 R HA 0.551 4.891 4.340 -0.000 0.000 0.213 21 R C 1.301 177.579 176.300 -0.037 0.000 1.068 21 R CA 1.390 57.470 56.100 -0.033 0.000 1.004 21 R CB 0.276 30.551 30.300 -0.042 0.000 0.873 21 R HN 0.957 nan 8.270 nan 0.000 0.467 22 I N -1.110 119.445 120.570 -0.025 0.000 2.600 22 I HA 0.047 4.217 4.170 -0.000 0.000 0.309 22 I C -1.872 174.243 176.117 -0.002 0.000 1.966 22 I CA -0.639 60.648 61.300 -0.020 0.000 0.925 22 I CB 2.195 40.173 38.000 -0.037 0.000 1.481 22 I HN 0.147 nan 8.210 nan 0.000 0.652 23 T N 3.171 117.730 114.554 0.009 0.000 2.824 23 T HA 0.769 5.119 4.350 -0.000 0.000 0.282 23 T C -1.081 173.641 174.700 0.036 0.000 0.993 23 T CA -0.590 61.522 62.100 0.020 0.000 0.967 23 T CB 1.319 70.199 68.868 0.019 0.000 0.960 23 T HN 0.508 nan 8.240 nan 0.000 0.441 24 L N 2.718 123.968 121.223 0.046 0.000 2.354 24 L HA 0.591 4.931 4.340 -0.000 0.000 0.269 24 L C -0.099 176.807 176.870 0.060 0.000 1.005 24 L CA -1.282 53.599 54.840 0.068 0.000 0.819 24 L CB 2.109 44.220 42.059 0.087 0.000 1.311 24 L HN 0.706 nan 8.230 nan 0.000 0.423 25 N N 1.315 120.054 118.700 0.066 0.000 2.479 25 N HA 0.563 5.303 4.740 -0.000 0.000 0.285 25 N C -1.019 174.521 175.510 0.049 0.000 1.075 25 N CA -0.443 52.638 53.050 0.052 0.000 0.967 25 N CB 1.487 40.002 38.487 0.047 0.000 1.137 25 N HN 0.448 nan 8.380 nan 0.000 0.472 26 V N 0.711 120.648 119.914 0.039 0.000 3.040 26 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 26 V C -0.724 175.392 176.094 0.036 0.000 1.115 26 V CA -1.098 61.219 62.300 0.028 0.000 0.998 26 V CB 1.941 33.780 31.823 0.026 0.000 1.042 26 V HN 0.615 nan 8.190 nan 0.000 0.433 27 R N 1.620 122.138 120.500 0.030 0.000 2.409 27 R HA 0.619 4.959 4.340 -0.000 0.000 0.313 27 R C -0.718 175.673 176.300 0.152 0.000 0.953 27 R CA -0.389 55.757 56.100 0.076 0.000 0.849 27 R CB 2.163 32.441 30.300 -0.037 0.000 1.171 27 R HN 0.948 nan 8.270 nan 0.000 0.458 28 E N 2.770 123.089 120.200 0.197 0.000 2.235 28 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 28 E C -1.223 175.481 176.600 0.172 0.000 0.940 28 E CA -0.810 55.694 56.400 0.174 0.000 0.819 28 E CB 1.779 31.536 29.700 0.096 0.000 1.206 28 E HN 0.394 nan 8.360 nan 0.000 0.409 29 K N 1.581 122.036 120.400 0.090 0.000 2.675 29 K HA 0.455 4.775 4.320 -0.000 0.000 0.280 29 K C -0.872 175.717 176.600 -0.018 0.000 0.993 29 K CA 0.152 56.399 56.287 -0.067 0.000 0.863 29 K CB 1.272 33.527 32.500 -0.408 0.000 1.438 29 K HN 0.810 nan 8.250 nan 0.000 0.389 30 G N 0.879 109.649 108.800 -0.050 0.000 2.782 30 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.228 30 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.228 30 G C -0.967 173.942 174.900 0.015 0.000 1.372 30 G CA -0.225 44.869 45.100 -0.011 0.000 0.862 30 G HN 1.380 nan 8.290 nan 0.000 0.547 31 S N -1.142 114.567 115.700 0.015 0.000 2.579 31 S HA 1.101 5.571 4.470 -0.000 0.000 0.272 31 S C 0.385 174.982 174.600 -0.005 0.000 1.141 31 S CA 0.529 58.736 58.200 0.010 0.000 0.843 31 S CB 1.745 64.940 63.200 -0.009 0.000 1.122 31 S HN 3.180 nan 8.310 nan 0.000 0.468 32 G N 0.472 109.268 108.800 -0.006 0.000 2.373 32 G HA2 0.222 4.182 3.960 -0.000 0.000 0.634 32 G HA3 0.222 4.182 3.960 -0.000 0.000 0.634 32 G C -3.500 171.417 174.900 0.028 0.000 1.267 32 G CA -0.831 44.238 45.100 -0.051 0.000 1.008 32 G HN 0.777 nan 8.290 nan 0.000 0.497 33 P HA 0.332 nan 4.420 nan 0.000 0.264 33 P C 0.557 178.010 177.300 0.256 0.000 1.179 33 P CA -0.265 62.936 63.100 0.168 0.000 0.763 33 P CB 0.473 32.301 31.700 0.214 0.000 0.806 37 F N 2.326 121.820 119.950 -0.759 0.000 2.458 37 F HA 0.704 5.231 4.527 -0.000 0.000 0.336 37 F C -0.402 174.709 175.800 -1.148 0.000 1.114 37 F CA -0.568 56.844 58.000 -0.979 0.000 0.987 37 F CB 1.548 39.742 39.000 -1.343 0.000 1.130 37 F HN 0.044 nan 8.300 nan 0.000 0.458 38 F N 2.612 122.381 119.950 -0.302 0.000 2.493 38 F HA 0.340 4.867 4.527 -0.000 0.000 0.329 38 F C 0.595 176.504 175.800 0.183 0.000 1.126 38 F CA -1.137 56.820 58.000 -0.072 0.000 0.937 38 F CB 0.954 39.871 39.000 -0.138 0.000 1.146 38 F HN 0.504 nan 8.300 nan 0.000 0.442 39 H N 0.606 119.961 119.070 0.475 0.000 2.581 39 H HA 0.625 5.181 4.556 -0.000 0.000 0.369 39 H C 0.138 175.531 175.328 0.109 0.000 1.351 39 H CA -0.477 55.808 56.048 0.395 0.000 1.434 39 H CB 0.488 30.371 29.762 0.203 0.000 1.558 39 H HN 0.716 nan 8.280 nan 0.000 0.608 40 G N -0.322 108.552 108.800 0.124 0.000 2.547 40 G HA2 0.347 4.307 3.960 -0.000 0.000 0.291 40 G HA3 0.347 4.307 3.960 -0.000 0.000 0.291 40 G C -0.183 174.780 174.900 0.105 0.000 1.211 40 G CA -0.961 44.106 45.100 -0.055 0.000 0.950 40 G HN 0.763 nan 8.290 nan 0.000 0.504 41 I N 0.426 121.054 120.570 0.095 0.000 2.775 41 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 41 I C 1.674 178.003 176.117 0.354 0.000 1.203 41 I CA 1.670 63.125 61.300 0.258 0.000 1.433 41 I CB 0.714 38.830 38.000 0.193 0.000 1.354 41 I HN 1.115 nan 8.210 nan 0.000 0.579 42 T N 1.068 115.929 114.554 0.512 0.000 6.386 42 T HA -0.226 4.124 4.350 -0.000 0.000 0.278 42 T C 0.232 175.089 174.700 0.261 0.000 2.163 42 T CA 1.168 63.462 62.100 0.324 0.000 3.541 42 T CB -1.816 67.199 68.868 0.245 0.000 1.383 42 T HN 0.755 nan 8.240 nan 0.000 1.186 43 S N 1.138 117.001 115.700 0.272 0.000 2.677 43 S HA 0.806 5.276 4.470 -0.000 0.000 0.290 43 S C -0.116 174.296 174.600 -0.314 0.000 1.124 43 S CA 0.080 58.311 58.200 0.053 0.000 1.017 43 S CB 1.288 64.548 63.200 0.100 0.000 1.215 43 S HN 1.287 nan 8.310 nan 0.000 0.524 44 N N -1.840 116.601 118.700 -0.432 0.000 3.020 44 N HA 0.260 5.000 4.740 -0.000 0.000 0.248 44 N C 0.343 175.709 175.510 -0.240 0.000 1.480 44 N CA -0.058 52.625 53.050 -0.612 0.000 0.874 44 N CB 0.786 39.115 38.487 -0.263 0.000 1.433 44 N HN 0.374 nan 8.380 nan 0.000 0.530 45 S N -0.847 114.808 115.700 -0.076 0.000 2.419 45 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 45 S C 1.905 176.516 174.600 0.020 0.000 1.019 45 S CA 0.951 59.217 58.200 0.110 0.000 0.982 45 S CB -1.038 62.195 63.200 0.055 0.000 0.789 45 S HN 0.794 nan 8.310 nan 0.000 0.490 46 A N 2.206 124.977 122.820 -0.082 0.000 1.986 46 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 46 A C 2.500 179.980 177.584 -0.174 0.000 1.171 46 A CA 1.839 53.790 52.037 -0.144 0.000 0.640 46 A CB -1.428 17.505 19.000 -0.112 0.000 0.811 46 A HN 1.239 nan 8.150 nan 0.000 0.451 47 V N -4.143 115.655 119.914 -0.193 0.000 2.828 47 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 47 V C 1.941 177.792 176.094 -0.406 0.000 1.101 47 V CA 1.961 64.074 62.300 -0.312 0.000 1.123 47 V CB -1.272 30.308 31.823 -0.404 0.000 0.704 47 V HN 0.431 nan 8.190 nan 0.000 0.493 48 F N 0.523 120.360 119.950 -0.189 0.000 2.754 48 F HA 0.248 4.775 4.527 -0.000 0.000 0.297 48 F C 2.343 177.903 175.800 -0.401 0.000 1.122 48 F CA 0.534 58.370 58.000 -0.272 0.000 1.400 48 F CB -0.137 38.655 39.000 -0.346 0.000 1.117 48 F HN 0.133 nan 8.300 nan 0.000 0.587 49 E N 0.939 120.950 120.200 -0.314 0.000 2.097 49 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 49 E C -0.646 175.891 176.600 -0.105 0.000 1.000 49 E CA 1.468 57.577 56.400 -0.486 0.000 0.804 49 E CB -1.407 27.933 29.700 -0.599 0.000 0.740 49 E HN 0.347 nan 8.360 nan 0.000 0.454 50 P HA -0.094 nan 4.420 nan 0.000 0.220 50 P C 0.454 177.764 177.300 0.017 0.000 1.148 50 P CA 0.671 63.769 63.100 -0.003 0.000 0.803 50 P CB 0.127 31.810 31.700 -0.029 0.000 0.782 54 R N 1.333 121.870 120.500 0.062 0.000 2.275 54 R HA 0.271 4.611 4.340 -0.000 0.000 0.199 54 R C 1.495 177.858 176.300 0.106 0.000 0.989 54 R CA 0.884 57.024 56.100 0.067 0.000 1.016 54 R CB 0.114 30.457 30.300 0.071 0.000 0.918 54 R HN 0.392 nan 8.270 nan 0.000 0.473 55 L N -0.589 120.718 121.223 0.139 0.000 2.817 55 L HA 0.193 4.533 4.340 -0.000 0.000 0.248 55 L C 1.562 178.584 176.870 0.254 0.000 1.133 55 L CA 0.029 55.012 54.840 0.238 0.000 0.935 55 L CB 0.356 42.566 42.059 0.250 0.000 1.266 55 L HN -0.080 nan 8.230 nan 0.000 0.535 56 S N 0.970 116.748 115.700 0.130 0.000 2.400 56 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 56 S C 1.382 176.008 174.600 0.043 0.000 1.025 56 S CA 1.934 60.175 58.200 0.069 0.000 0.993 56 S CB -0.288 62.878 63.200 -0.057 0.000 0.808 56 S HN 0.660 nan 8.310 nan 0.000 0.478 57 D N 0.742 121.163 120.400 0.034 0.000 2.310 57 D HA -0.104 4.536 4.640 -0.000 0.000 0.212 57 D C 1.632 177.917 176.300 -0.024 0.000 0.965 57 D CA 0.859 54.859 54.000 -0.001 0.000 0.879 57 D CB -0.093 40.706 40.800 -0.001 0.000 0.921 57 D HN 0.361 nan 8.370 nan 0.000 0.510 58 R N -1.673 118.821 120.500 -0.010 0.000 2.412 58 R HA 0.293 4.633 4.340 -0.000 0.000 0.212 58 R C -0.381 175.637 176.300 -0.470 0.000 0.878 58 R CA -0.084 55.870 56.100 -0.244 0.000 1.022 58 R CB 0.555 30.666 30.300 -0.315 0.000 1.265 58 R HN 0.068 nan 8.270 nan 0.000 0.620 59 F N -0.197 119.776 119.950 0.040 0.000 2.593 59 F HA 0.364 4.891 4.527 -0.000 0.000 0.320 59 F C 0.226 176.062 175.800 0.060 0.000 1.060 59 F CA -1.111 56.922 58.000 0.054 0.000 0.940 59 F CB 1.759 40.807 39.000 0.079 0.000 1.268 59 F HN -0.359 nan 8.300 nan 0.000 0.475 60 T N 0.966 115.675 114.554 0.259 0.000 2.992 60 T HA 0.206 4.556 4.350 -0.000 0.000 0.299 60 T C 0.075 174.904 174.700 0.214 0.000 1.027 60 T CA -0.477 61.727 62.100 0.173 0.000 1.001 60 T CB -0.688 68.254 68.868 0.123 0.000 1.005 60 T HN 0.651 nan 8.240 nan 0.000 0.599 61 T N 2.343 117.031 114.554 0.224 0.000 2.761 61 T HA 0.586 4.936 4.350 -0.000 0.000 0.296 61 T C -0.040 174.770 174.700 0.184 0.000 0.934 61 T CA -0.644 61.612 62.100 0.260 0.000 1.091 61 T CB -0.086 68.897 68.868 0.192 0.000 0.896 61 T HN 0.440 nan 8.240 nan 0.000 0.515 62 I N 2.736 123.414 120.570 0.179 0.000 2.478 62 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 62 I C 0.115 176.229 176.117 -0.004 0.000 1.042 62 I CA -1.304 60.043 61.300 0.079 0.000 1.067 62 I CB 1.800 39.835 38.000 0.057 0.000 1.233 62 I HN 0.838 nan 8.210 nan 0.000 0.431 63 A N 6.550 129.317 122.820 -0.088 0.000 2.290 63 A HA 0.765 5.085 4.320 -0.000 0.000 0.310 63 A C -0.549 176.961 177.584 -0.123 0.000 1.202 63 A CA -0.443 51.498 52.037 -0.159 0.000 0.837 63 A CB 1.065 19.978 19.000 -0.144 0.000 1.139 63 A HN 0.455 nan 8.150 nan 0.000 0.509 64 V N 3.079 122.870 119.914 -0.205 0.000 2.417 64 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 64 V C -0.674 175.502 176.094 0.136 0.000 1.024 64 V CA -0.760 61.491 62.300 -0.082 0.000 0.861 64 V CB 1.628 33.335 31.823 -0.193 0.000 0.985 64 V HN 0.866 nan 8.190 nan 0.000 0.436 65 D N 3.935 124.433 120.400 0.163 0.000 2.317 65 D HA 0.317 4.957 4.640 -0.000 0.000 0.252 65 D C 0.175 176.691 176.300 0.360 0.000 1.174 65 D CA 0.135 54.289 54.000 0.257 0.000 0.866 65 D CB 1.051 41.934 40.800 0.137 0.000 1.127 65 D HN 0.554 nan 8.370 nan 0.000 0.467 66 Q N 1.120 121.269 119.800 0.582 0.000 2.256 66 Q HA 0.289 4.629 4.340 -0.000 0.000 0.232 66 Q C 0.228 176.538 176.000 0.516 0.000 0.965 66 Q CA -0.911 55.177 55.803 0.476 0.000 0.908 66 Q CB 1.268 30.279 28.738 0.454 0.000 1.209 66 Q HN 0.369 nan 8.270 nan 0.000 0.489 67 R N 0.031 120.725 120.500 0.323 0.000 2.500 67 R HA 0.027 4.367 4.340 -0.000 0.000 0.281 67 R C 0.638 177.231 176.300 0.489 0.000 0.953 67 R CA 0.833 57.078 56.100 0.242 0.000 1.108 67 R CB -0.517 29.743 30.300 -0.066 0.000 0.901 67 R HN 0.903 nan 8.270 nan 0.000 0.410 68 G N 1.018 110.022 108.800 0.340 0.000 2.253 68 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 68 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 68 G C -0.048 174.782 174.900 -0.115 0.000 0.998 68 G CA 0.336 45.511 45.100 0.125 0.000 0.621 68 G HN 0.856 nan 8.290 nan 0.000 0.524 69 H N 0.197 119.379 119.070 0.187 0.000 2.567 69 H HA 0.496 5.052 4.556 -0.000 0.000 0.345 69 H C 1.380 176.732 175.328 0.040 0.000 1.169 69 H CA -0.146 55.971 56.048 0.113 0.000 1.227 69 H CB 1.159 31.048 29.762 0.211 0.000 1.607 69 H HN 0.930 nan 8.280 nan 0.000 0.534 70 G N 0.722 109.565 108.800 0.071 0.000 2.684 70 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.332 70 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.332 70 G C 0.576 175.490 174.900 0.024 0.000 1.306 70 G CA 0.802 45.908 45.100 0.010 0.000 1.002 70 G HN 0.572 nan 8.290 nan 0.000 0.545 71 L N 1.506 122.749 121.223 0.034 0.000 2.848 71 L HA 0.357 4.697 4.340 -0.000 0.000 0.240 71 L C 0.739 177.640 176.870 0.052 0.000 1.232 71 L CA -0.187 54.673 54.840 0.034 0.000 1.031 71 L CB 0.135 42.209 42.059 0.025 0.000 1.338 71 L HN 0.264 nan 8.230 nan 0.000 0.509 72 S N -1.082 114.665 115.700 0.079 0.000 2.687 72 S HA 0.283 4.753 4.470 -0.000 0.000 0.283 72 S C -0.257 174.391 174.600 0.080 0.000 1.170 72 S CA -0.822 57.431 58.200 0.090 0.000 1.008 72 S CB 1.360 64.643 63.200 0.137 0.000 1.026 72 S HN 0.118 nan 8.310 nan 0.000 0.541 73 D N 1.858 122.297 120.400 0.065 0.000 2.472 73 D HA 0.082 4.722 4.640 -0.000 0.000 0.237 73 D C -0.270 176.077 176.300 0.078 0.000 1.141 73 D CA 0.705 54.736 54.000 0.052 0.000 0.875 73 D CB 0.347 41.163 40.800 0.027 0.000 1.192 73 D HN 0.325 nan 8.370 nan 0.000 0.450 74 K N 3.166 123.614 120.400 0.079 0.000 2.562 74 K HA 0.255 4.575 4.320 -0.000 0.000 0.206 74 K C -2.139 174.541 176.600 0.133 0.000 1.033 74 K CA -1.335 55.033 56.287 0.135 0.000 1.029 74 K CB 1.450 34.002 32.500 0.087 0.000 1.393 74 K HN 0.281 nan 8.250 nan 0.000 0.539 75 P HA -0.010 nan 4.420 nan 0.000 0.270 75 P C 0.472 177.841 177.300 0.115 0.000 1.223 75 P CA -0.021 63.095 63.100 0.027 0.000 0.785 75 P CB 1.130 32.760 31.700 -0.116 0.000 0.923 76 E N 0.029 120.270 120.200 0.068 0.000 2.085 76 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 76 E C 0.763 177.455 176.600 0.153 0.000 0.994 76 E CA 1.413 57.869 56.400 0.094 0.000 0.801 76 E CB -0.056 29.671 29.700 0.045 0.000 0.743 76 E HN 0.588 nan 8.360 nan 0.000 0.453 77 T N -3.228 111.366 114.554 0.065 0.000 2.754 77 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 77 T C -1.118 173.434 174.700 -0.247 0.000 1.205 77 T CA -0.174 61.957 62.100 0.052 0.000 1.009 77 T CB 1.428 70.325 68.868 0.047 0.000 1.368 77 T HN 0.373 nan 8.240 nan 0.000 0.509 78 G N 1.436 110.108 108.800 -0.214 0.000 2.970 78 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.249 78 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.249 78 G C -0.510 174.032 174.900 -0.597 0.000 1.113 78 G CA 0.015 44.915 45.100 -0.333 0.000 1.119 78 G HN 0.654 nan 8.290 nan 0.000 0.552 79 Y N -0.029 120.277 120.300 0.009 0.000 2.672 79 Y HA 0.343 4.892 4.550 -0.000 0.000 0.272 79 Y C 0.885 176.918 175.900 0.221 0.000 1.055 79 Y CA -0.668 57.483 58.100 0.085 0.000 1.151 79 Y CB 0.615 39.167 38.460 0.153 0.000 1.190 79 Y HN 0.313 nan 8.280 nan 0.000 0.574 80 E N 0.013 120.338 120.200 0.208 0.000 2.280 80 E HA 0.413 4.762 4.350 -0.000 0.000 0.261 80 E C 1.034 177.769 176.600 0.224 0.000 1.088 80 E CA 0.233 56.746 56.400 0.188 0.000 0.915 80 E CB 1.305 31.063 29.700 0.098 0.000 1.141 80 E HN 0.297 nan 8.360 nan 0.000 0.433 81 A N 2.107 125.012 122.820 0.141 0.000 1.869 81 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 81 A C 1.725 179.374 177.584 0.107 0.000 1.203 81 A CA 2.419 54.516 52.037 0.100 0.000 0.638 81 A CB -0.985 18.033 19.000 0.030 0.000 0.831 81 A HN 0.756 nan 8.150 nan 0.000 0.450 82 N N -0.274 118.468 118.700 0.070 0.000 2.192 82 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 82 N C 1.157 176.697 175.510 0.049 0.000 1.013 82 N CA 1.190 54.274 53.050 0.056 0.000 0.863 82 N CB -0.258 38.250 38.487 0.035 0.000 0.990 82 N HN 0.528 nan 8.380 nan 0.000 0.430 83 D N 0.481 120.897 120.400 0.027 0.000 2.078 83 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 83 D C 1.709 177.960 176.300 -0.082 0.000 0.990 83 D CA 1.288 55.244 54.000 -0.073 0.000 0.827 83 D CB -0.501 40.191 40.800 -0.180 0.000 0.975 83 D HN 0.351 nan 8.370 nan 0.000 0.451 84 Y N 1.555 121.840 120.300 -0.026 0.000 2.224 84 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 84 Y C 2.577 178.433 175.900 -0.073 0.000 1.146 84 Y CA 1.158 59.236 58.100 -0.036 0.000 1.182 84 Y CB -0.368 38.062 38.460 -0.051 0.000 0.983 84 Y HN -0.056 nan 8.280 nan 0.000 0.524 85 A N 0.133 123.010 122.820 0.096 0.000 1.877 85 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 85 A C 1.889 179.494 177.584 0.035 0.000 1.186 85 A CA 1.987 54.050 52.037 0.044 0.000 0.620 85 A CB -0.698 18.354 19.000 0.086 0.000 0.822 85 A HN 0.375 nan 8.150 nan 0.000 0.443 86 D N 0.077 120.507 120.400 0.051 0.000 2.263 86 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 86 D C 1.041 177.290 176.300 -0.085 0.000 0.971 86 D CA 1.187 55.177 54.000 -0.017 0.000 0.867 86 D CB -0.329 40.487 40.800 0.026 0.000 0.929 86 D HN 0.370 nan 8.370 nan 0.000 0.492 87 D N 0.449 120.820 120.400 -0.048 0.000 2.117 87 D HA -0.035 4.605 4.640 -0.000 0.000 0.198 87 D C 2.316 178.613 176.300 -0.004 0.000 0.982 87 D CA 0.304 54.288 54.000 -0.027 0.000 0.828 87 D CB -0.085 40.712 40.800 -0.004 0.000 0.967 87 D HN 0.268 nan 8.370 nan 0.000 0.464 88 I N 0.880 121.437 120.570 -0.021 0.000 2.202 88 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 88 I C 2.439 178.507 176.117 -0.081 0.000 1.091 88 I CA 0.925 62.217 61.300 -0.014 0.000 1.368 88 I CB -0.256 37.638 38.000 -0.177 0.000 1.058 88 I HN -0.076 nan 8.210 nan 0.000 0.410 89 A N 1.165 123.849 122.820 -0.228 0.000 1.877 89 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 89 A C 2.458 179.883 177.584 -0.265 0.000 1.186 89 A CA 1.982 53.758 52.037 -0.434 0.000 0.620 89 A CB -1.502 16.823 19.000 -1.126 0.000 0.822 89 A HN 0.452 nan 8.150 nan 0.000 0.443 90 G N -0.172 108.512 108.800 -0.192 0.000 2.440 90 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 90 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 90 G C 1.506 176.374 174.900 -0.053 0.000 1.154 90 G CA 1.319 46.354 45.100 -0.107 0.000 0.767 90 G HN 0.528 nan 8.290 nan 0.000 0.552 91 L N 0.865 122.076 121.223 -0.019 0.000 2.017 91 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 91 L C 2.706 179.587 176.870 0.019 0.000 1.073 91 L CA 1.408 56.262 54.840 0.023 0.000 0.745 91 L CB -0.473 41.633 42.059 0.078 0.000 0.894 91 L HN 0.298 nan 8.230 nan 0.000 0.432 92 I N -0.669 119.907 120.570 0.010 0.000 2.163 92 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 92 I C 2.660 178.778 176.117 0.002 0.000 1.085 92 I CA 1.429 62.739 61.300 0.017 0.000 1.347 92 I CB -0.429 37.577 38.000 0.010 0.000 1.044 92 I HN 0.273 nan 8.210 nan 0.000 0.408 93 R N 0.160 120.644 120.500 -0.027 0.000 2.073 93 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 93 R C 2.352 178.647 176.300 -0.008 0.000 1.134 93 R CA 2.009 58.096 56.100 -0.023 0.000 0.952 93 R CB -0.830 29.444 30.300 -0.043 0.000 0.850 93 R HN 0.361 nan 8.270 nan 0.000 0.433 94 T N 1.949 116.498 114.554 -0.007 0.000 2.708 94 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 94 T C 1.955 176.661 174.700 0.011 0.000 1.037 94 T CA 1.111 63.212 62.100 0.002 0.000 1.146 94 T CB -0.208 68.663 68.868 0.004 0.000 0.865 94 T HN 0.128 nan 8.240 nan 0.000 0.435 95 L N 0.838 122.072 121.223 0.019 0.000 2.127 95 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 95 L C 1.573 178.457 176.870 0.024 0.000 1.089 95 L CA 0.570 55.426 54.840 0.027 0.000 0.757 95 L CB -0.856 41.226 42.059 0.039 0.000 0.899 95 L HN 0.355 nan 8.230 nan 0.000 0.434 96 A N 0.856 123.688 122.820 0.020 0.000 2.312 96 A HA -0.249 4.071 4.320 -0.000 0.000 0.286 96 A C 0.797 178.393 177.584 0.020 0.000 1.425 96 A CA 0.974 53.020 52.037 0.015 0.000 0.748 96 A CB -1.382 17.622 19.000 0.008 0.000 1.126 96 A HN 0.616 nan 8.150 nan 0.000 0.368 97 R N -0.206 120.314 120.500 0.033 0.000 2.642 97 R HA 0.447 4.787 4.340 -0.000 0.000 0.435 97 R C 0.846 177.177 176.300 0.052 0.000 1.046 97 R CA 0.356 56.480 56.100 0.039 0.000 1.103 97 R CB 0.532 30.862 30.300 0.051 0.000 1.425 97 R HN 2.187 nan 8.270 nan 0.000 0.586 98 G N 1.593 110.415 108.800 0.036 0.000 2.710 98 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.668 98 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.668 98 G C -0.573 174.409 174.900 0.137 0.000 1.320 98 G CA -0.613 44.504 45.100 0.028 0.000 0.860 98 G HN 0.506 nan 8.290 nan 0.000 0.538 99 H N -0.436 118.648 119.070 0.023 0.000 2.852 99 H HA 0.703 5.259 4.556 -0.000 0.000 0.362 99 H C 0.501 175.849 175.328 0.032 0.000 1.122 99 H CA -0.088 55.974 56.048 0.024 0.000 1.419 99 H CB 0.260 30.034 29.762 0.020 0.000 1.401 99 H HN 1.731 nan 8.280 nan 0.000 0.609 100 A N 2.826 125.708 122.820 0.104 0.000 2.337 100 A HA 0.578 4.898 4.320 -0.000 0.000 0.331 100 A C -0.172 177.370 177.584 -0.070 0.000 1.137 100 A CA -0.973 51.080 52.037 0.027 0.000 0.807 100 A CB 0.722 19.760 19.000 0.064 0.000 1.250 100 A HN 0.710 nan 8.150 nan 0.000 0.468 101 I N 1.677 122.192 120.570 -0.091 0.000 2.331 101 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 101 I C -1.033 175.004 176.117 -0.134 0.000 0.998 101 I CA -0.505 60.711 61.300 -0.140 0.000 1.267 101 I CB 1.248 39.131 38.000 -0.195 0.000 1.386 101 I HN 0.357 nan 8.210 nan 0.000 0.476 102 L N 7.922 129.085 121.223 -0.099 0.000 2.272 102 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 102 L C -0.224 176.557 176.870 -0.148 0.000 1.032 102 L CA -0.399 54.406 54.840 -0.059 0.000 0.810 102 L CB 1.526 43.560 42.059 -0.042 0.000 1.205 102 L HN 0.227 nan 8.230 nan 0.000 0.422 103 V N 3.099 122.845 119.914 -0.280 0.000 2.326 103 V HA 0.804 4.924 4.120 -0.000 0.000 0.281 103 V C 0.462 176.480 176.094 -0.127 0.000 1.015 103 V CA -0.491 61.600 62.300 -0.349 0.000 0.823 103 V CB 1.174 32.482 31.823 -0.858 0.000 1.009 103 V HN 0.830 nan 8.190 nan 0.000 0.436 104 G N 2.177 110.993 108.800 0.025 0.000 2.524 104 G HA2 0.577 4.537 3.960 -0.000 0.000 0.310 104 G HA3 0.577 4.537 3.960 -0.000 0.000 0.310 104 G C -1.454 173.594 174.900 0.246 0.000 1.279 104 G CA -0.535 44.658 45.100 0.155 0.000 0.974 104 G HN 0.748 nan 8.290 nan 0.000 0.484 105 H N 1.232 120.428 119.070 0.210 0.000 2.481 105 H HA 0.423 4.978 4.556 -0.000 0.000 0.333 105 H C 1.282 176.667 175.328 0.096 0.000 1.066 105 H CA 0.076 56.214 56.048 0.150 0.000 1.209 105 H CB 1.405 31.276 29.762 0.181 0.000 1.445 105 H HN 0.979 nan 8.280 nan 0.000 0.488 106 S N 3.478 119.250 115.700 0.120 0.000 4.155 106 S HA -0.427 4.043 4.470 -0.000 0.000 0.538 106 S C 1.538 176.025 174.600 -0.189 0.000 1.768 106 S CA 1.680 59.975 58.200 0.158 0.000 4.139 106 S CB -1.204 62.085 63.200 0.147 0.000 0.908 106 S HN 0.636 nan 8.310 nan 0.000 0.461 107 L N 3.358 124.413 121.223 -0.280 0.000 2.051 107 L HA 0.096 4.436 4.340 -0.000 0.000 0.214 107 L C 2.679 179.277 176.870 -0.453 0.000 1.076 107 L CA 3.118 57.673 54.840 -0.476 0.000 0.758 107 L CB -1.439 40.378 42.059 -0.403 0.000 0.890 107 L HN 0.843 nan 8.230 nan 0.000 0.433 108 G N -1.415 107.224 108.800 -0.268 0.000 2.408 108 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 108 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 108 G C 1.576 176.377 174.900 -0.165 0.000 1.150 108 G CA 0.805 45.812 45.100 -0.154 0.000 0.776 108 G HN 0.700 nan 8.290 nan 0.000 0.542 109 A N 0.719 123.487 122.820 -0.086 0.000 1.873 109 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 109 A C 2.362 179.872 177.584 -0.125 0.000 1.186 109 A CA 1.779 53.791 52.037 -0.041 0.000 0.616 109 A CB -0.449 18.619 19.000 0.112 0.000 0.823 109 A HN 0.260 nan 8.150 nan 0.000 0.442 110 R N 0.320 120.650 120.500 -0.284 0.000 2.105 110 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 110 R C 1.418 177.558 176.300 -0.267 0.000 1.135 110 R CA 2.000 57.892 56.100 -0.346 0.000 0.967 110 R CB -0.684 29.047 30.300 -0.950 0.000 0.861 110 R HN 0.539 nan 8.270 nan 0.000 0.442 111 N N 0.205 118.705 118.700 -0.333 0.000 2.142 111 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 111 N C 1.817 177.151 175.510 -0.294 0.000 1.023 111 N CA 1.586 54.462 53.050 -0.291 0.000 0.852 111 N CB -0.393 37.881 38.487 -0.354 0.000 0.998 111 N HN 0.125 nan 8.380 nan 0.000 0.424 112 S N 0.347 115.835 115.700 -0.353 0.000 2.368 112 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 112 S C 2.205 176.683 174.600 -0.204 0.000 1.030 112 S CA 0.708 58.714 58.200 -0.324 0.000 0.999 112 S CB -0.211 62.816 63.200 -0.288 0.000 0.844 112 S HN 0.088 nan 8.310 nan 0.000 0.459 113 V N 1.717 121.517 119.914 -0.190 0.000 2.427 113 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 113 V C 2.465 178.470 176.094 -0.148 0.000 1.051 113 V CA 1.921 64.091 62.300 -0.217 0.000 1.048 113 V CB -1.298 30.317 31.823 -0.347 0.000 0.666 113 V HN 0.494 nan 8.190 nan 0.000 0.456 114 T N 0.612 115.102 114.554 -0.107 0.000 2.737 114 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 114 T C 2.119 176.798 174.700 -0.036 0.000 1.038 114 T CA 1.602 63.666 62.100 -0.060 0.000 1.144 114 T CB -0.424 68.418 68.868 -0.042 0.000 0.866 114 T HN 0.555 nan 8.240 nan 0.000 0.434 115 A N 1.478 124.278 122.820 -0.034 0.000 1.902 115 A HA 0.127 4.446 4.320 -0.000 0.000 0.217 115 A C 2.608 180.244 177.584 0.087 0.000 1.181 115 A CA 1.856 53.935 52.037 0.070 0.000 0.623 115 A CB -1.042 17.938 19.000 -0.034 0.000 0.818 115 A HN 0.511 nan 8.150 nan 0.000 0.443 116 A N -0.485 122.326 122.820 -0.016 0.000 1.969 116 A HA 0.269 4.589 4.320 -0.000 0.000 0.218 116 A C 2.391 179.956 177.584 -0.033 0.000 1.169 116 A CA 1.727 53.753 52.037 -0.018 0.000 0.635 116 A CB -0.731 18.231 19.000 -0.064 0.000 0.810 116 A HN 0.986 nan 8.150 nan 0.000 0.445 117 A N -0.525 122.258 122.820 -0.062 0.000 1.968 117 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 117 A C 2.076 179.594 177.584 -0.110 0.000 1.169 117 A CA 1.713 53.705 52.037 -0.075 0.000 0.638 117 A CB -0.252 18.704 19.000 -0.074 0.000 0.812 117 A HN 0.500 nan 8.150 nan 0.000 0.446 118 K N -2.042 118.264 120.400 -0.157 0.000 2.242 118 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 118 K C -0.569 175.666 176.600 -0.607 0.000 1.050 118 K CA 0.545 56.593 56.287 -0.397 0.000 0.981 118 K CB 0.118 32.327 32.500 -0.485 0.000 0.795 118 K HN 0.498 nan 8.250 nan 0.000 0.477 119 Y N 0.690 120.975 120.300 -0.026 0.000 2.470 119 Y HA 0.251 4.801 4.550 -0.000 0.000 0.352 119 Y C -2.016 173.878 175.900 -0.010 0.000 0.967 119 Y CA -2.089 56.002 58.100 -0.015 0.000 1.121 119 Y CB 1.220 39.671 38.460 -0.014 0.000 1.149 119 Y HN 0.095 nan 8.280 nan 0.000 0.641 120 P HA -0.207 nan 4.420 nan 0.000 0.216 120 P C 0.540 177.889 177.300 0.082 0.000 1.150 120 P CA 1.681 64.813 63.100 0.053 0.000 0.843 120 P CB 0.577 32.288 31.700 0.018 0.000 0.787 121 D N -0.442 120.014 120.400 0.094 0.000 2.264 121 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 121 D C 1.998 178.371 176.300 0.121 0.000 0.966 121 D CA 0.793 54.850 54.000 0.095 0.000 0.864 121 D CB -0.403 40.442 40.800 0.075 0.000 0.933 121 D HN 0.298 nan 8.370 nan 0.000 0.499 122 L N -0.283 121.017 121.223 0.129 0.000 2.416 122 L HA 0.103 4.443 4.340 -0.000 0.000 0.216 122 L C 0.371 177.313 176.870 0.121 0.000 1.098 122 L CA 0.151 55.061 54.840 0.116 0.000 0.840 122 L CB 0.500 42.599 42.059 0.066 0.000 0.981 122 L HN -0.228 nan 8.230 nan 0.000 0.462 123 V N 0.447 120.416 119.914 0.092 0.000 2.347 123 V HA 0.210 4.330 4.120 -0.000 0.000 0.280 123 V C 1.031 177.105 176.094 -0.034 0.000 1.021 123 V CA -0.471 61.843 62.300 0.023 0.000 0.847 123 V CB 1.600 33.427 31.823 0.007 0.000 0.990 123 V HN 0.216 nan 8.190 nan 0.000 0.444 124 R N 3.669 124.055 120.500 -0.191 0.000 2.062 124 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 124 R C 0.686 176.879 176.300 -0.178 0.000 1.128 124 R CA 1.490 57.382 56.100 -0.348 0.000 0.960 124 R CB 0.287 30.139 30.300 -0.746 0.000 0.855 124 R HN 0.843 nan 8.270 nan 0.000 0.432 125 S N -1.756 113.864 115.700 -0.133 0.000 2.611 125 S HA 0.527 4.997 4.470 -0.000 0.000 0.268 125 S C -1.174 173.441 174.600 0.025 0.000 1.156 125 S CA -1.093 57.084 58.200 -0.037 0.000 0.817 125 S CB 2.270 65.401 63.200 -0.114 0.000 1.122 125 S HN -0.074 nan 8.310 nan 0.000 0.466 126 V N 0.856 120.843 119.914 0.123 0.000 2.760 126 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 126 V C -0.981 175.122 176.094 0.014 0.000 1.077 126 V CA -0.700 61.617 62.300 0.030 0.000 0.910 126 V CB 2.009 33.793 31.823 -0.065 0.000 1.008 126 V HN 0.855 nan 8.190 nan 0.000 0.424 127 V N 3.656 123.534 119.914 -0.059 0.000 2.293 127 V HA 0.613 4.733 4.120 -0.000 0.000 0.275 127 V C 0.510 176.549 176.094 -0.092 0.000 1.021 127 V CA -0.438 61.775 62.300 -0.145 0.000 0.815 127 V CB 1.386 33.138 31.823 -0.119 0.000 1.025 127 V HN 0.983 nan 8.190 nan 0.000 0.448 128 A N 7.120 129.890 122.820 -0.082 0.000 2.391 128 A HA 0.673 4.993 4.320 -0.000 0.000 0.316 128 A C -0.134 177.489 177.584 0.064 0.000 1.381 128 A CA -0.283 51.763 52.037 0.014 0.000 0.998 128 A CB -0.203 18.831 19.000 0.057 0.000 1.147 128 A HN 0.797 nan 8.150 nan 0.000 0.545 129 I N 2.212 122.843 120.570 0.102 0.000 2.291 129 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 129 I C -0.081 176.169 176.117 0.222 0.000 1.064 129 I CA -0.138 61.233 61.300 0.118 0.000 1.269 129 I CB 0.336 38.385 38.000 0.081 0.000 1.418 129 I HN 0.761 nan 8.210 nan 0.000 0.485 130 D N 5.231 125.736 120.400 0.176 0.000 2.746 130 D HA -0.270 4.370 4.640 -0.000 0.000 0.241 130 D C -1.085 175.407 176.300 0.321 0.000 1.140 130 D CA 1.151 55.282 54.000 0.217 0.000 0.707 130 D CB -0.647 40.287 40.800 0.222 0.000 1.034 130 D HN 0.399 nan 8.370 nan 0.000 0.423 131 F N 0.329 120.345 119.950 0.109 0.000 3.543 131 F HA 0.259 4.786 4.527 -0.000 0.000 0.381 131 F C -0.152 175.681 175.800 0.054 0.000 1.203 131 F CA 0.201 58.243 58.000 0.071 0.000 1.397 131 F CB 0.266 39.308 39.000 0.071 0.000 1.902 131 F HN -0.004 nan 8.300 nan 0.000 0.767 132 T N 2.228 116.709 114.554 -0.122 0.000 2.841 132 T HA 0.828 5.178 4.350 -0.000 0.000 0.276 132 T C -2.968 171.506 174.700 -0.376 0.000 1.003 132 T CA -2.466 59.450 62.100 -0.307 0.000 0.995 132 T CB 2.490 71.177 68.868 -0.300 0.000 1.260 132 T HN 0.145 nan 8.240 nan 0.000 0.581 133 P HA 0.363 nan 4.420 nan 0.000 0.289 133 P C -0.548 176.559 177.300 -0.321 0.000 1.299 133 P CA -0.309 62.497 63.100 -0.490 0.000 0.766 133 P CB -0.183 31.044 31.700 -0.789 0.000 1.226 134 Y N -4.261 115.944 120.300 -0.157 0.000 4.753 134 Y HA -0.224 4.326 4.550 -0.000 0.000 0.232 134 Y C 0.519 176.327 175.900 -0.153 0.000 1.029 134 Y CA -0.297 57.722 58.100 -0.135 0.000 1.996 134 Y CB -2.611 35.773 38.460 -0.127 0.000 1.602 134 Y HN 0.198 nan 8.280 nan 0.000 0.621 135 I N 3.636 124.136 120.570 -0.117 0.000 2.683 135 I HA -0.037 4.133 4.170 -0.000 0.000 0.286 135 I C 1.061 177.120 176.117 -0.097 0.000 1.175 135 I CA 0.097 61.297 61.300 -0.166 0.000 1.429 135 I CB 0.342 38.141 38.000 -0.335 0.000 1.371 135 I HN 0.121 nan 8.210 nan 0.000 0.569 136 E N 4.868 125.024 120.200 -0.074 0.000 2.404 136 E HA 0.046 4.396 4.350 -0.000 0.000 0.261 136 E C 0.556 177.127 176.600 -0.049 0.000 1.074 136 E CA -0.298 56.074 56.400 -0.046 0.000 0.917 136 E CB 0.398 30.075 29.700 -0.039 0.000 0.965 136 E HN 0.562 nan 8.360 nan 0.000 0.433 137 T N 2.468 117.004 114.554 -0.029 0.000 2.720 137 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 137 T C 1.254 175.942 174.700 -0.021 0.000 1.037 137 T CA 2.006 64.094 62.100 -0.021 0.000 1.144 137 T CB -0.103 68.759 68.868 -0.010 0.000 0.864 137 T HN 0.472 nan 8.240 nan 0.000 0.444 138 E N 1.372 121.559 120.200 -0.022 0.000 2.153 138 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 138 E C 2.331 178.914 176.600 -0.027 0.000 0.988 138 E CA 1.064 57.452 56.400 -0.020 0.000 0.811 138 E CB -0.524 29.165 29.700 -0.019 0.000 0.746 138 E HN 0.537 nan 8.360 nan 0.000 0.466 139 A N 0.376 123.169 122.820 -0.045 0.000 1.897 139 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 139 A C 2.157 179.706 177.584 -0.059 0.000 1.181 139 A CA 0.953 52.951 52.037 -0.064 0.000 0.620 139 A CB -0.548 18.392 19.000 -0.100 0.000 0.821 139 A HN 0.205 nan 8.150 nan 0.000 0.443 140 L N -0.433 120.760 121.223 -0.050 0.000 2.141 140 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 140 L C 1.888 178.759 176.870 0.001 0.000 1.094 140 L CA 1.108 55.934 54.840 -0.022 0.000 0.763 140 L CB -0.526 41.527 42.059 -0.010 0.000 0.908 140 L HN 0.310 nan 8.230 nan 0.000 0.437 141 D N 0.329 120.728 120.400 -0.002 0.000 2.117 141 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 141 D C 2.239 178.546 176.300 0.011 0.000 0.982 141 D CA 1.481 55.486 54.000 0.008 0.000 0.828 141 D CB 0.002 40.804 40.800 0.004 0.000 0.967 141 D HN 0.306 nan 8.370 nan 0.000 0.464 142 A N 0.894 123.716 122.820 0.003 0.000 1.930 142 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 142 A C 2.256 179.854 177.584 0.023 0.000 1.175 142 A CA 0.844 52.886 52.037 0.009 0.000 0.627 142 A CB -0.714 18.286 19.000 -0.001 0.000 0.815 142 A HN 0.284 nan 8.150 nan 0.000 0.443 143 L N -0.524 120.710 121.223 0.018 0.000 2.072 143 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 143 L C 2.468 179.376 176.870 0.064 0.000 1.079 143 L CA 2.241 57.108 54.840 0.044 0.000 0.752 143 L CB -0.302 41.770 42.059 0.023 0.000 0.906 143 L HN 0.625 nan 8.230 nan 0.000 0.436 144 E N 0.046 120.277 120.200 0.050 0.000 2.072 144 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 144 E C 2.049 178.679 176.600 0.050 0.000 0.985 144 E CA 1.113 57.545 56.400 0.053 0.000 0.801 144 E CB -0.165 29.561 29.700 0.043 0.000 0.750 144 E HN 0.611 nan 8.360 nan 0.000 0.452 145 A N 1.094 123.939 122.820 0.041 0.000 2.019 145 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 145 A C 2.140 179.753 177.584 0.049 0.000 1.164 145 A CA 1.245 53.305 52.037 0.038 0.000 0.644 145 A CB -0.336 18.681 19.000 0.028 0.000 0.805 145 A HN 0.193 nan 8.150 nan 0.000 0.449 146 R N -1.114 119.422 120.500 0.060 0.000 2.080 146 R HA 0.040 4.380 4.340 -0.000 0.000 0.222 146 R C 2.053 178.414 176.300 0.103 0.000 1.107 146 R CA 1.065 57.208 56.100 0.071 0.000 0.980 146 R CB -0.462 29.877 30.300 0.064 0.000 0.879 146 R HN 0.356 nan 8.270 nan 0.000 0.439 147 V N 2.249 122.228 119.914 0.109 0.000 2.237 147 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 147 V C 1.772 177.924 176.094 0.096 0.000 1.046 147 V CA 1.866 64.240 62.300 0.124 0.000 1.007 147 V CB -0.522 31.370 31.823 0.115 0.000 0.638 147 V HN 0.337 nan 8.190 nan 0.000 0.445 148 N N 0.555 119.295 118.700 0.067 0.000 2.272 148 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 148 N C 1.187 176.726 175.510 0.048 0.000 1.014 148 N CA 1.472 54.549 53.050 0.046 0.000 0.870 148 N CB -0.350 38.157 38.487 0.033 0.000 0.975 148 N HN 0.511 nan 8.380 nan 0.000 0.433 149 A N -0.306 122.553 122.820 0.064 0.000 3.163 149 A HA 0.554 4.874 4.320 -0.000 0.000 0.283 149 A C 1.348 178.993 177.584 0.101 0.000 1.412 149 A CA 0.054 52.129 52.037 0.062 0.000 1.053 149 A CB -0.425 18.610 19.000 0.059 0.000 1.082 149 A HN 0.296 nan 8.150 nan 0.000 0.639 150 G N -0.582 108.283 108.800 0.108 0.000 2.709 150 G HA2 0.152 4.112 3.960 -0.000 0.000 0.197 150 G HA3 0.152 4.112 3.960 -0.000 0.000 0.197 150 G C 0.755 175.712 174.900 0.095 0.000 1.111 150 G CA 0.683 45.883 45.100 0.167 0.000 0.716 150 G HN 0.783 nan 8.290 nan 0.000 0.754 151 S N 1.902 117.639 115.700 0.061 0.000 2.711 151 S HA 0.361 4.831 4.470 -0.000 0.000 0.335 151 S C 0.312 174.888 174.600 -0.040 0.000 1.175 151 S CA -0.020 58.198 58.200 0.030 0.000 1.372 151 S CB -0.199 63.003 63.200 0.003 0.000 1.337 151 S HN 0.730 nan 8.310 nan 0.000 0.572 152 Q N 1.850 121.593 119.800 -0.096 0.000 3.232 152 Q HA 0.741 5.081 4.340 -0.000 0.000 0.348 152 Q C -1.455 174.339 176.000 -0.343 0.000 0.877 152 Q CA -1.313 54.323 55.803 -0.277 0.000 0.835 152 Q CB 0.752 29.204 28.738 -0.476 0.000 1.450 152 Q HN 0.468 nan 8.270 nan 0.000 0.471 153 L N 0.735 121.632 121.223 -0.544 0.000 2.381 153 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 153 L C -1.925 174.564 176.870 -0.634 0.000 0.988 153 L CA -0.368 54.233 54.840 -0.397 0.000 0.824 153 L CB 1.706 43.645 42.059 -0.200 0.000 1.263 153 L HN 0.574 nan 8.230 nan 0.000 0.410 154 F N 2.975 122.890 119.950 -0.058 0.000 2.495 154 F HA 0.458 4.985 4.527 -0.000 0.000 0.327 154 F C 1.360 177.132 175.800 -0.047 0.000 1.103 154 F CA -0.571 57.381 58.000 -0.079 0.000 0.949 154 F CB 1.622 40.545 39.000 -0.128 0.000 1.142 154 F HN 0.586 nan 8.300 nan 0.000 0.457 155 E N 1.006 121.274 120.200 0.113 0.000 2.065 155 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 155 E C -0.001 176.639 176.600 0.067 0.000 1.016 155 E CA 1.912 58.349 56.400 0.063 0.000 0.818 155 E CB 0.025 29.750 29.700 0.041 0.000 0.749 155 E HN 0.745 nan 8.360 nan 0.000 0.453 156 D N -2.261 118.182 120.400 0.070 0.000 2.692 156 D HA 0.016 4.656 4.640 -0.000 0.000 0.303 156 D C 0.740 177.039 176.300 -0.002 0.000 1.278 156 D CA -0.613 53.408 54.000 0.036 0.000 0.852 156 D CB 0.353 41.165 40.800 0.019 0.000 1.375 156 D HN -0.028 nan 8.370 nan 0.000 0.453 157 I N 0.475 121.028 120.570 -0.029 0.000 2.264 157 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 157 I C 2.068 178.126 176.117 -0.098 0.000 1.111 157 I CA 1.210 62.460 61.300 -0.083 0.000 1.382 157 I CB -0.031 37.936 38.000 -0.054 0.000 1.060 157 I HN 0.285 nan 8.210 nan 0.000 0.418 158 K N 0.591 120.960 120.400 -0.051 0.000 2.209 158 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 158 K C 2.033 178.607 176.600 -0.043 0.000 1.048 158 K CA 1.263 57.523 56.287 -0.044 0.000 0.940 158 K CB -0.170 32.318 32.500 -0.020 0.000 0.729 158 K HN 0.413 nan 8.250 nan 0.000 0.451 159 A N 0.938 123.744 122.820 -0.024 0.000 1.968 159 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 159 A C 2.292 179.836 177.584 -0.066 0.000 1.169 159 A CA 0.874 52.929 52.037 0.030 0.000 0.638 159 A CB -0.284 18.790 19.000 0.122 0.000 0.812 159 A HN 0.043 nan 8.150 nan 0.000 0.446 160 V N 0.036 119.768 119.914 -0.303 0.000 2.453 160 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 160 V C 2.347 178.200 176.094 -0.401 0.000 1.048 160 V CA 2.126 63.980 62.300 -0.743 0.000 1.049 160 V CB -0.741 30.528 31.823 -0.924 0.000 0.672 160 V HN 0.612 nan 8.190 nan 0.000 0.457 161 E N 0.340 120.400 120.200 -0.233 0.000 2.072 161 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 161 E C 2.371 178.914 176.600 -0.096 0.000 0.985 161 E CA 1.256 57.569 56.400 -0.144 0.000 0.801 161 E CB -0.339 29.301 29.700 -0.099 0.000 0.750 161 E HN 0.582 nan 8.360 nan 0.000 0.452 162 A N 1.047 123.833 122.820 -0.057 0.000 1.865 162 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 162 A C 2.104 179.684 177.584 -0.007 0.000 1.191 162 A CA 1.790 53.818 52.037 -0.016 0.000 0.623 162 A CB -1.027 17.986 19.000 0.023 0.000 0.826 162 A HN 0.478 nan 8.150 nan 0.000 0.444 163 Y N 0.474 120.718 120.300 -0.092 0.000 2.207 163 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 163 Y C 1.846 177.677 175.900 -0.115 0.000 1.156 163 Y CA 1.901 59.965 58.100 -0.060 0.000 1.182 163 Y CB -0.263 38.212 38.460 0.024 0.000 0.979 163 Y HN 0.213 nan 8.280 nan 0.000 0.521 164 L N -0.455 120.586 121.223 -0.304 0.000 2.179 164 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 164 L C 2.768 179.516 176.870 -0.203 0.000 1.096 164 L CA 0.814 55.474 54.840 -0.301 0.000 0.779 164 L CB -0.841 41.172 42.059 -0.077 0.000 0.922 164 L HN 0.323 nan 8.230 nan 0.000 0.443 165 A N 0.425 123.158 122.820 -0.145 0.000 1.930 165 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 165 A C 2.382 179.891 177.584 -0.126 0.000 1.175 165 A CA 1.679 53.660 52.037 -0.094 0.000 0.627 165 A CB -1.082 17.880 19.000 -0.065 0.000 0.815 165 A HN 0.417 nan 8.150 nan 0.000 0.443 166 G N -0.706 107.986 108.800 -0.180 0.000 2.402 166 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 166 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 166 G C 1.735 176.473 174.900 -0.269 0.000 1.162 166 G CA 0.929 45.923 45.100 -0.177 0.000 0.777 166 G HN 0.549 nan 8.290 nan 0.000 0.539 167 R N -0.726 119.473 120.500 -0.502 0.000 2.115 167 R HA 0.027 4.367 4.340 -0.000 0.000 0.230 167 R C 0.098 175.976 176.300 -0.704 0.000 1.111 167 R CA 0.669 56.345 56.100 -0.707 0.000 0.976 167 R CB -0.146 29.465 30.300 -1.148 0.000 0.870 167 R HN 0.453 nan 8.270 nan 0.000 0.445 168 Y N 0.196 120.366 120.300 -0.216 0.000 2.562 168 Y HA 0.314 4.864 4.550 -0.000 0.000 0.363 168 Y C -1.723 174.092 175.900 -0.141 0.000 0.991 168 Y CA -2.290 55.674 58.100 -0.226 0.000 1.121 168 Y CB 1.549 39.766 38.460 -0.404 0.000 1.159 168 Y HN 0.109 nan 8.280 nan 0.000 0.651 169 P HA -0.223 nan 4.420 nan 0.000 0.217 169 P C 0.469 177.792 177.300 0.038 0.000 1.148 169 P CA 1.655 64.768 63.100 0.021 0.000 0.834 169 P CB 0.517 32.227 31.700 0.017 0.000 0.783 170 N N -0.490 118.255 118.700 0.075 0.000 2.422 170 N HA 0.083 4.823 4.740 -0.000 0.000 0.181 170 N C 0.974 176.507 175.510 0.039 0.000 1.080 170 N CA 0.139 53.230 53.050 0.068 0.000 0.893 170 N CB 0.114 38.667 38.487 0.110 0.000 0.973 170 N HN 0.287 nan 8.380 nan 0.000 0.456 171 I N 3.040 123.615 120.570 0.009 0.000 2.533 171 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 171 I C -1.997 174.098 176.117 -0.037 0.000 1.109 171 I CA -1.536 59.736 61.300 -0.046 0.000 1.412 171 I CB 0.478 38.387 38.000 -0.152 0.000 1.396 171 I HN -0.269 nan 8.210 nan 0.000 0.543 172 P HA -0.008 nan 4.420 nan 0.000 0.267 172 P C 0.438 177.715 177.300 -0.039 0.000 1.200 172 P CA -0.043 63.038 63.100 -0.032 0.000 0.772 172 P CB 0.765 32.446 31.700 -0.031 0.000 0.855 173 A N 3.388 126.190 122.820 -0.031 0.000 1.927 173 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 173 A C 1.684 179.246 177.584 -0.038 0.000 1.185 173 A CA 2.542 54.560 52.037 -0.033 0.000 0.639 173 A CB -1.576 17.409 19.000 -0.025 0.000 0.820 173 A HN 0.714 nan 8.150 nan 0.000 0.451 174 D N 0.082 120.461 120.400 -0.035 0.000 2.144 174 D HA 0.045 4.685 4.640 -0.000 0.000 0.199 174 D C 1.751 178.021 176.300 -0.051 0.000 0.984 174 D CA 1.392 55.370 54.000 -0.036 0.000 0.834 174 D CB -0.487 40.296 40.800 -0.028 0.000 0.955 174 D HN 0.425 nan 8.370 nan 0.000 0.465 175 A N 0.468 123.249 122.820 -0.064 0.000 1.968 175 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 175 A C 2.223 179.751 177.584 -0.094 0.000 1.169 175 A CA 0.629 52.611 52.037 -0.091 0.000 0.638 175 A CB -0.503 18.430 19.000 -0.112 0.000 0.812 175 A HN 0.185 nan 8.150 nan 0.000 0.446 176 I N -0.037 120.486 120.570 -0.078 0.000 2.179 176 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 176 I C 2.569 178.650 176.117 -0.060 0.000 1.088 176 I CA 1.846 63.105 61.300 -0.068 0.000 1.357 176 I CB -1.053 36.914 38.000 -0.055 0.000 1.051 176 I HN 0.399 nan 8.210 nan 0.000 0.409 177 R N 1.872 122.339 120.500 -0.055 0.000 2.083 177 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 177 R C 2.124 178.399 176.300 -0.041 0.000 1.137 177 R CA 1.719 57.790 56.100 -0.048 0.000 0.951 177 R CB -1.059 29.218 30.300 -0.038 0.000 0.851 177 R HN 0.337 nan 8.270 nan 0.000 0.434 178 I N 0.275 120.816 120.570 -0.048 0.000 2.208 178 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 178 I C 2.514 178.610 176.117 -0.036 0.000 1.097 178 I CA 1.762 63.032 61.300 -0.049 0.000 1.363 178 I CB -0.279 37.675 38.000 -0.076 0.000 1.051 178 I HN 0.233 nan 8.210 nan 0.000 0.413 179 R N 0.405 120.883 120.500 -0.036 0.000 2.092 179 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 179 R C 2.436 178.798 176.300 0.104 0.000 1.119 179 R CA 1.361 57.471 56.100 0.017 0.000 0.970 179 R CB -0.358 29.946 30.300 0.006 0.000 0.864 179 R HN 0.378 nan 8.270 nan 0.000 0.440 180 A N 1.129 123.961 122.820 0.021 0.000 1.873 180 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 180 A C 1.835 179.449 177.584 0.050 0.000 1.186 180 A CA 1.293 53.307 52.037 -0.038 0.000 0.616 180 A CB -0.272 18.647 19.000 -0.134 0.000 0.823 180 A HN 0.285 nan 8.150 nan 0.000 0.442 181 E N -0.097 120.119 120.200 0.027 0.000 2.208 181 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 181 E C 2.130 178.761 176.600 0.051 0.000 0.988 181 E CA 1.293 57.712 56.400 0.032 0.000 0.828 181 E CB -0.051 29.653 29.700 0.007 0.000 0.763 181 E HN 0.786 nan 8.360 nan 0.000 0.478 182 S N -1.224 114.506 115.700 0.051 0.000 2.506 182 S HA 0.093 4.562 4.470 -0.000 0.000 0.219 182 S C 1.846 176.455 174.600 0.016 0.000 1.031 182 S CA 0.215 58.428 58.200 0.022 0.000 0.911 182 S CB 0.765 63.953 63.200 -0.020 0.000 0.812 182 S HN 0.176 nan 8.310 nan 0.000 0.497 183 G N -0.235 108.605 108.800 0.066 0.000 3.088 183 G HA2 0.374 4.334 3.960 -0.000 0.000 0.217 183 G HA3 0.374 4.334 3.960 -0.000 0.000 0.217 183 G C -0.408 174.262 174.900 -0.384 0.000 1.159 183 G CA -0.105 44.931 45.100 -0.107 0.000 0.760 183 G HN 0.459 nan 8.290 nan 0.000 0.550 184 Y N -0.052 120.248 120.300 -0.001 0.000 2.425 184 Y HA 0.490 5.040 4.550 -0.000 0.000 0.344 184 Y C 0.016 175.927 175.900 0.018 0.000 0.969 184 Y CA -1.438 56.672 58.100 0.016 0.000 1.052 184 Y CB 1.749 40.208 38.460 -0.003 0.000 1.215 184 Y HN 0.167 nan 8.280 nan 0.000 0.451 185 Q N 3.682 123.555 119.800 0.122 0.000 2.345 185 Q HA 0.664 5.004 4.340 -0.000 0.000 0.268 185 Q C -3.078 172.980 176.000 0.096 0.000 1.054 185 Q CA -2.538 53.314 55.803 0.082 0.000 0.835 185 Q CB 2.868 31.629 28.738 0.039 0.000 1.339 185 Q HN 0.269 nan 8.270 nan 0.000 0.447 186 P HA 0.060 nan 4.420 nan 0.000 0.276 186 P C -1.011 176.320 177.300 0.050 0.000 1.235 186 P CA -0.111 63.027 63.100 0.064 0.000 0.772 186 P CB 1.448 33.176 31.700 0.047 0.000 0.871 187 V N 2.485 122.429 119.914 0.051 0.000 3.156 187 V HA 0.314 4.434 4.120 -0.000 0.000 0.311 187 V C -0.585 175.524 176.094 0.026 0.000 1.208 187 V CA -0.910 61.411 62.300 0.035 0.000 1.063 187 V CB 2.147 33.992 31.823 0.035 0.000 1.098 187 V HN 0.439 nan 8.190 nan 0.000 0.452 188 D N 1.403 121.813 120.400 0.016 0.000 2.376 188 D HA 0.379 5.019 4.640 -0.000 0.000 0.278 188 D C 0.793 177.097 176.300 0.007 0.000 1.384 188 D CA 1.751 55.757 54.000 0.010 0.000 1.033 188 D CB 0.095 40.898 40.800 0.005 0.000 1.102 188 D HN 1.188 nan 8.370 nan 0.000 0.530 189 G N 1.714 110.520 108.800 0.010 0.000 2.296 189 G HA2 0.060 4.020 3.960 -0.000 0.000 0.188 189 G HA3 0.060 4.020 3.960 -0.000 0.000 0.188 189 G C 0.670 175.578 174.900 0.014 0.000 1.000 189 G CA -0.011 45.092 45.100 0.005 0.000 0.672 189 G HN 1.214 nan 8.290 nan 0.000 0.483 190 G N -0.772 108.046 108.800 0.031 0.000 2.347 190 G HA2 0.461 4.421 3.960 -0.000 0.000 0.224 190 G HA3 0.461 4.421 3.960 -0.000 0.000 0.224 190 G C -1.407 173.546 174.900 0.087 0.000 1.318 190 G CA -0.266 44.867 45.100 0.054 0.000 1.016 190 G HN 0.863 nan 8.290 nan 0.000 0.469 191 L N 0.669 121.978 121.223 0.144 0.000 2.379 191 L HA 0.829 5.169 4.340 -0.000 0.000 0.269 191 L C 0.676 177.729 176.870 0.306 0.000 1.084 191 L CA -0.293 54.677 54.840 0.216 0.000 0.802 191 L CB 1.332 43.527 42.059 0.226 0.000 1.175 191 L HN 0.846 nan 8.230 nan 0.000 0.448 192 R N 2.116 122.799 120.500 0.304 0.000 2.584 192 R HA 0.472 4.812 4.340 -0.000 0.000 0.276 192 R C -2.679 173.739 176.300 0.197 0.000 1.046 192 R CA -1.602 54.661 56.100 0.272 0.000 0.906 192 R CB 2.579 32.944 30.300 0.108 0.000 1.215 192 R HN 0.289 nan 8.270 nan 0.000 0.449 193 P HA -0.026 nan 4.420 nan 0.000 0.264 193 P C 0.387 177.552 177.300 -0.226 0.000 1.183 193 P CA 0.203 63.064 63.100 -0.399 0.000 0.763 193 P CB 0.565 32.130 31.700 -0.225 0.000 0.807 194 L N 2.039 123.098 121.223 -0.273 0.000 2.093 194 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 194 L C 1.334 178.136 176.870 -0.113 0.000 1.085 194 L CA 0.747 55.507 54.840 -0.134 0.000 0.755 194 L CB -0.630 41.364 42.059 -0.108 0.000 0.904 194 L HN 0.414 nan 8.230 nan 0.000 0.435 195 A N 0.095 122.826 122.820 -0.148 0.000 2.540 195 A HA 0.069 4.389 4.320 -0.000 0.000 0.239 195 A C 0.558 178.060 177.584 -0.136 0.000 1.061 195 A CA 0.269 52.214 52.037 -0.154 0.000 0.758 195 A CB 0.157 19.058 19.000 -0.165 0.000 0.991 195 A HN 0.189 nan 8.150 nan 0.000 0.502 196 S N 1.742 117.350 115.700 -0.152 0.000 2.481 196 S HA 0.235 4.705 4.470 -0.000 0.000 0.276 196 S C 1.554 176.069 174.600 -0.140 0.000 1.247 196 S CA -0.081 58.048 58.200 -0.118 0.000 1.053 196 S CB 0.179 63.319 63.200 -0.099 0.000 0.925 196 S HN 1.356 nan 8.310 nan 0.000 0.491 197 S N 5.217 120.864 115.700 -0.089 0.000 2.382 197 S HA -0.116 4.353 4.470 -0.000 0.000 0.228 197 S C 2.038 176.585 174.600 -0.089 0.000 1.027 197 S CA 0.906 59.062 58.200 -0.072 0.000 0.991 197 S CB -0.805 62.372 63.200 -0.038 0.000 0.823 197 S HN 0.941 nan 8.310 nan 0.000 0.469 198 A N 2.467 125.235 122.820 -0.088 0.000 1.930 198 A HA 0.481 4.801 4.320 -0.000 0.000 0.217 198 A C 1.618 179.092 177.584 -0.184 0.000 1.175 198 A CA 0.993 52.980 52.037 -0.082 0.000 0.627 198 A CB -1.319 17.661 19.000 -0.034 0.000 0.815 198 A HN 0.877 nan 8.150 nan 0.000 0.443 202 Q N 0.215 119.999 119.800 -0.027 0.000 2.123 202 Q HA -0.056 4.284 4.340 -0.000 0.000 0.199 202 Q C 1.814 177.878 176.000 0.107 0.000 0.966 202 Q CA 1.904 57.740 55.803 0.054 0.000 0.845 202 Q CB -0.189 28.621 28.738 0.120 0.000 0.907 202 Q HN 0.666 nan 8.270 nan 0.000 0.439 203 T N 1.037 115.631 114.554 0.067 0.000 2.746 203 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 203 T C 1.950 176.713 174.700 0.106 0.000 1.039 203 T CA 1.204 63.405 62.100 0.169 0.000 1.142 203 T CB -0.299 68.681 68.868 0.187 0.000 0.866 203 T HN 0.387 nan 8.240 nan 0.000 0.444 204 A N 1.753 124.618 122.820 0.074 0.000 1.883 204 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 204 A C 2.286 179.916 177.584 0.075 0.000 1.186 204 A CA 2.035 54.116 52.037 0.073 0.000 0.624 204 A CB -0.648 18.389 19.000 0.063 0.000 0.822 204 A HN 0.440 nan 8.150 nan 0.000 0.444 205 R N -0.679 119.864 120.500 0.071 0.000 2.083 205 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 205 R C 2.206 178.555 176.300 0.081 0.000 1.137 205 R CA 1.659 57.800 56.100 0.069 0.000 0.951 205 R CB -0.728 29.612 30.300 0.066 0.000 0.851 205 R HN 0.458 nan 8.270 nan 0.000 0.434 206 G N 0.561 109.422 108.800 0.102 0.000 2.470 206 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 206 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 206 G C 1.361 176.309 174.900 0.081 0.000 1.121 206 G CA 0.303 45.465 45.100 0.104 0.000 0.766 206 G HN 0.257 nan 8.290 nan 0.000 0.553 207 L N -0.360 120.913 121.223 0.083 0.000 2.362 207 L HA 0.053 4.393 4.340 -0.000 0.000 0.219 207 L C 2.865 179.845 176.870 0.183 0.000 1.134 207 L CA 0.372 55.285 54.840 0.122 0.000 0.807 207 L CB -0.167 41.989 42.059 0.162 0.000 0.927 207 L HN 0.182 nan 8.230 nan 0.000 0.447 208 R N 0.046 120.612 120.500 0.110 0.000 2.276 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.203 208 R C 1.110 177.447 176.300 0.062 0.000 1.017 208 R CA 0.240 56.386 56.100 0.078 0.000 1.010 208 R CB -0.092 30.239 30.300 0.051 0.000 0.900 208 R HN 0.365 nan 8.270 nan 0.000 0.469 209 S N 1.178 116.918 115.700 0.067 0.000 2.568 209 S HA -0.059 4.411 4.470 -0.000 0.000 0.282 209 S C -0.087 174.533 174.600 0.033 0.000 1.338 209 S CA -0.831 57.396 58.200 0.045 0.000 1.045 209 S CB 1.012 64.239 63.200 0.045 0.000 0.873 209 S HN 0.081 nan 8.310 nan 0.000 0.516 210 D N 0.564 120.965 120.400 0.001 0.000 2.434 210 D HA 0.053 4.693 4.640 -0.000 0.000 0.252 210 D C 0.310 176.592 176.300 -0.029 0.000 1.185 210 D CA -0.234 53.742 54.000 -0.040 0.000 0.886 210 D CB 0.386 41.157 40.800 -0.048 0.000 1.148 210 D HN 0.469 nan 8.370 nan 0.000 0.483 211 L N 4.847 126.037 121.223 -0.056 0.000 2.640 211 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 211 L C 1.606 178.463 176.870 -0.022 0.000 1.123 211 L CA 0.316 55.163 54.840 0.011 0.000 0.900 211 L CB 0.185 42.308 42.059 0.106 0.000 1.146 211 L HN 0.455 nan 8.230 nan 0.000 0.484 212 V N 1.259 121.079 119.914 -0.157 0.000 2.252 212 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 212 V C -0.098 175.999 176.094 0.004 0.000 1.056 212 V CA 2.440 64.650 62.300 -0.150 0.000 1.022 212 V CB -1.551 30.153 31.823 -0.198 0.000 0.641 212 V HN 0.360 nan 8.190 nan 0.000 0.445 213 P HA -0.216 nan 4.420 nan 0.000 0.215 213 P C 1.721 179.046 177.300 0.041 0.000 1.157 213 P CA 2.261 65.373 63.100 0.020 0.000 0.874 213 P CB -0.207 31.495 31.700 0.003 0.000 0.790 214 A N -1.691 121.166 122.820 0.061 0.000 1.883 214 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 214 A C 2.132 179.747 177.584 0.052 0.000 1.186 214 A CA 1.685 53.751 52.037 0.049 0.000 0.624 214 A CB -1.953 17.088 19.000 0.069 0.000 0.822 214 A HN 0.149 nan 8.150 nan 0.000 0.444 215 Y N -0.660 119.631 120.300 -0.016 0.000 2.314 215 Y HA -0.062 4.488 4.550 -0.000 0.000 0.293 215 Y C 2.563 178.468 175.900 0.008 0.000 1.129 215 Y CA 1.497 59.597 58.100 0.001 0.000 1.201 215 Y CB -0.128 38.338 38.460 0.010 0.000 0.999 215 Y HN 0.275 nan 8.280 nan 0.000 0.541 216 R N 0.459 121.052 120.500 0.156 0.000 2.115 216 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 216 R C 0.223 176.553 176.300 0.050 0.000 1.100 216 R CA 1.748 57.905 56.100 0.095 0.000 0.980 216 R CB -0.133 30.209 30.300 0.071 0.000 0.875 216 R HN 0.300 nan 8.270 nan 0.000 0.445 217 D N 0.467 120.883 120.400 0.027 0.000 2.398 217 D HA 0.019 4.659 4.640 -0.000 0.000 0.210 217 D C 0.067 176.356 176.300 -0.019 0.000 1.094 217 D CA -0.037 53.964 54.000 0.001 0.000 0.839 217 D CB 0.708 41.502 40.800 -0.010 0.000 0.963 217 D HN -0.028 nan 8.370 nan 0.000 0.506 218 V N 2.602 122.496 119.914 -0.034 0.000 2.521 218 V HA 0.060 4.180 4.120 -0.000 0.000 0.286 218 V C 1.472 177.547 176.094 -0.032 0.000 1.034 218 V CA 0.804 63.069 62.300 -0.058 0.000 1.045 218 V CB 1.149 32.898 31.823 -0.123 0.000 0.974 218 V HN 0.217 nan 8.190 nan 0.000 0.480 219 T N 3.505 118.045 114.554 -0.024 0.000 3.069 219 T HA 0.299 4.649 4.350 -0.000 0.000 0.252 219 T C 0.539 175.237 174.700 -0.003 0.000 1.053 219 T CA -0.263 61.832 62.100 -0.008 0.000 0.964 219 T CB 0.057 68.922 68.868 -0.005 0.000 1.005 219 T HN 0.528 nan 8.240 nan 0.000 0.532 220 K N 2.252 122.646 120.400 -0.010 0.000 2.095 220 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 220 K C -2.935 173.675 176.600 0.017 0.000 0.977 220 K CA -3.089 53.197 56.287 -0.002 0.000 0.900 220 K CB 0.347 32.840 32.500 -0.011 0.000 1.060 220 K HN 0.028 nan 8.250 nan 0.000 0.449 221 P HA 0.046 nan 4.420 nan 0.000 0.265 221 P C -0.838 176.608 177.300 0.244 0.000 1.193 221 P CA -0.050 63.141 63.100 0.151 0.000 0.765 221 P CB 0.462 32.217 31.700 0.093 0.000 0.823 222 V N 4.764 124.789 119.914 0.186 0.000 2.525 222 V HA 0.258 4.378 4.120 -0.000 0.000 0.299 222 V C -0.393 175.591 176.094 -0.184 0.000 1.034 222 V CA -0.679 61.624 62.300 0.006 0.000 0.863 222 V CB 1.846 33.593 31.823 -0.126 0.000 0.999 222 V HN 0.336 nan 8.190 nan 0.000 0.423 223 L N 6.878 127.754 121.223 -0.577 0.000 2.257 223 L HA 0.606 4.946 4.340 -0.000 0.000 0.290 223 L C -0.349 176.322 176.870 -0.331 0.000 1.044 223 L CA 0.334 54.720 54.840 -0.757 0.000 0.810 223 L CB 0.707 41.853 42.059 -1.522 0.000 1.193 223 L HN 0.543 nan 8.230 nan 0.000 0.425 224 I N 6.082 126.558 120.570 -0.157 0.000 2.352 224 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 224 I C -0.556 175.533 176.117 -0.046 0.000 1.036 224 I CA -0.516 60.771 61.300 -0.022 0.000 1.336 224 I CB 1.165 39.210 38.000 0.074 0.000 1.407 224 I HN 0.288 nan 8.210 nan 0.000 0.497 225 V N 7.306 127.205 119.914 -0.024 0.000 2.448 225 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 225 V C -0.063 176.034 176.094 0.006 0.000 1.025 225 V CA -0.699 61.585 62.300 -0.026 0.000 0.859 225 V CB 1.896 33.693 31.823 -0.043 0.000 0.988 225 V HN 0.722 nan 8.190 nan 0.000 0.431 226 R N 2.800 123.299 120.500 -0.002 0.000 2.686 226 R HA 0.692 5.032 4.340 -0.000 0.000 0.286 226 R C -0.005 176.293 176.300 -0.003 0.000 0.969 226 R CA -0.469 55.635 56.100 0.006 0.000 0.898 226 R CB 2.044 32.345 30.300 0.002 0.000 1.183 226 R HN 0.879 nan 8.270 nan 0.000 0.456 227 G N 1.683 110.484 108.800 0.001 0.000 2.370 227 G HA2 0.012 3.972 3.960 -0.000 0.000 0.272 227 G HA3 0.012 3.972 3.960 -0.000 0.000 0.272 227 G C 0.483 175.385 174.900 0.002 0.000 1.208 227 G CA -0.389 44.709 45.100 -0.004 0.000 0.856 227 G HN 0.941 nan 8.290 nan 0.000 0.500 228 E N 1.355 121.555 120.200 0.001 0.000 2.097 228 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 228 E C 1.858 178.460 176.600 0.004 0.000 1.000 228 E CA 1.731 58.132 56.400 0.001 0.000 0.804 228 E CB 0.026 29.727 29.700 0.002 0.000 0.740 228 E HN 0.501 nan 8.360 nan 0.000 0.454 229 S N 0.074 115.782 115.700 0.012 0.000 2.561 229 S HA 0.159 4.629 4.470 -0.000 0.000 0.245 229 S C 0.244 174.857 174.600 0.022 0.000 1.001 229 S CA -0.254 57.956 58.200 0.017 0.000 1.002 229 S CB 0.604 63.819 63.200 0.026 0.000 0.805 229 S HN 0.150 nan 8.310 nan 0.000 0.458 230 S N 1.674 117.384 115.700 0.017 0.000 2.546 230 S HA 0.132 4.602 4.470 -0.000 0.000 0.290 230 S C 0.977 175.569 174.600 -0.014 0.000 1.262 230 S CA -0.296 57.915 58.200 0.019 0.000 1.083 230 S CB 0.260 63.479 63.200 0.032 0.000 0.859 230 S HN 0.561 nan 8.310 nan 0.000 0.495 231 K N 4.360 124.747 120.400 -0.021 0.000 2.459 231 K HA 0.096 4.416 4.320 -0.000 0.000 0.193 231 K C 1.394 177.931 176.600 -0.104 0.000 1.030 231 K CA 0.060 56.322 56.287 -0.041 0.000 1.026 231 K CB 0.016 32.513 32.500 -0.006 0.000 0.809 231 K HN 0.554 nan 8.250 nan 0.000 0.504 232 L N 0.550 121.666 121.223 -0.177 0.000 2.262 232 L HA 0.112 4.452 4.340 -0.000 0.000 0.197 232 L C 0.259 177.002 176.870 -0.212 0.000 1.073 232 L CA 1.014 55.691 54.840 -0.270 0.000 0.800 232 L CB 0.465 42.184 42.059 -0.566 0.000 0.987 232 L HN -0.218 nan 8.230 nan 0.000 0.470 233 V N 2.170 121.995 119.914 -0.149 0.000 2.311 233 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 233 V C 0.528 176.574 176.094 -0.079 0.000 1.022 233 V CA -0.498 61.725 62.300 -0.128 0.000 0.830 233 V CB 0.839 32.607 31.823 -0.091 0.000 1.012 233 V HN 0.487 nan 8.190 nan 0.000 0.452 234 S N 4.410 120.061 115.700 -0.081 0.000 2.603 234 S HA 0.491 4.961 4.470 -0.000 0.000 0.268 234 S C 1.473 176.042 174.600 -0.052 0.000 1.317 234 S CA 0.093 58.258 58.200 -0.058 0.000 1.012 234 S CB 1.655 64.821 63.200 -0.057 0.000 0.926 234 S HN 0.944 nan 8.310 nan 0.000 0.539 235 A N 2.059 124.853 122.820 -0.042 0.000 1.940 235 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 235 A C 2.388 179.940 177.584 -0.053 0.000 1.176 235 A CA 1.818 53.831 52.037 -0.041 0.000 0.631 235 A CB -1.660 17.320 19.000 -0.033 0.000 0.814 235 A HN 1.369 nan 8.150 nan 0.000 0.446 236 A N -0.126 122.659 122.820 -0.059 0.000 1.902 236 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 236 A C 2.506 180.031 177.584 -0.097 0.000 1.181 236 A CA 2.072 54.063 52.037 -0.076 0.000 0.623 236 A CB -0.998 17.960 19.000 -0.069 0.000 0.818 236 A HN 1.062 nan 8.150 nan 0.000 0.443 237 A N -0.511 122.264 122.820 -0.076 0.000 1.902 237 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 237 A C 2.130 179.679 177.584 -0.057 0.000 1.181 237 A CA 1.745 53.748 52.037 -0.056 0.000 0.623 237 A CB -0.590 18.378 19.000 -0.054 0.000 0.818 237 A HN 0.755 nan 8.150 nan 0.000 0.443 238 L N -0.277 120.909 121.223 -0.061 0.000 2.093 238 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 238 L C 2.590 179.425 176.870 -0.059 0.000 1.085 238 L CA 2.109 56.919 54.840 -0.050 0.000 0.755 238 L CB -0.856 41.180 42.059 -0.037 0.000 0.904 238 L HN 0.323 nan 8.230 nan 0.000 0.435 239 A N -0.291 122.482 122.820 -0.078 0.000 1.908 239 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 239 A C 2.313 179.816 177.584 -0.135 0.000 1.181 239 A CA 2.080 54.064 52.037 -0.088 0.000 0.627 239 A CB -0.524 18.423 19.000 -0.088 0.000 0.818 239 A HN 0.541 nan 8.150 nan 0.000 0.445 240 K N -0.909 119.350 120.400 -0.234 0.000 2.097 240 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 240 K C 2.041 178.464 176.600 -0.295 0.000 1.050 240 K CA 1.633 57.653 56.287 -0.445 0.000 0.938 240 K CB -0.387 31.535 32.500 -0.963 0.000 0.718 240 K HN 0.464 nan 8.250 nan 0.000 0.442 241 T N 0.763 115.268 114.554 -0.081 0.000 2.746 241 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 241 T C 2.042 176.772 174.700 0.049 0.000 1.039 241 T CA 1.443 63.590 62.100 0.079 0.000 1.142 241 T CB -0.138 68.717 68.868 -0.022 0.000 0.866 241 T HN 0.120 nan 8.240 nan 0.000 0.444 242 S N 0.528 116.231 115.700 0.004 0.000 2.423 242 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 242 S C 2.026 176.632 174.600 0.009 0.000 1.014 242 S CA 0.621 58.831 58.200 0.016 0.000 0.965 242 S CB -0.149 63.050 63.200 -0.002 0.000 0.785 242 S HN 0.406 nan 8.310 nan 0.000 0.495 243 R N 0.546 121.031 120.500 -0.024 0.000 2.148 243 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 243 R C 2.154 178.459 176.300 0.010 0.000 1.088 243 R CA 0.709 56.793 56.100 -0.026 0.000 0.985 243 R CB -0.193 30.063 30.300 -0.074 0.000 0.880 243 R HN 0.339 nan 8.270 nan 0.000 0.451 244 L N 0.296 121.546 121.223 0.045 0.000 2.095 244 L HA 0.060 4.400 4.340 -0.000 0.000 0.204 244 L C 0.209 177.135 176.870 0.094 0.000 1.080 244 L CA 1.472 56.372 54.840 0.099 0.000 0.759 244 L CB 0.298 42.472 42.059 0.192 0.000 0.914 244 L HN -0.028 nan 8.230 nan 0.000 0.439 245 R N -0.054 120.506 120.500 0.100 0.000 2.644 245 R HA 0.301 4.641 4.340 -0.000 0.000 0.271 245 R C -2.018 174.325 176.300 0.073 0.000 1.687 245 R CA -1.659 54.499 56.100 0.097 0.000 1.655 245 R CB 0.236 30.623 30.300 0.145 0.000 1.285 245 R HN 0.168 nan 8.270 nan 0.000 0.643 246 P HA -0.170 nan 4.420 nan 0.000 0.221 246 P C 0.489 177.812 177.300 0.039 0.000 1.145 246 P CA 1.168 64.289 63.100 0.035 0.000 0.795 246 P CB 0.338 32.053 31.700 0.024 0.000 0.775 247 D N -0.252 120.175 120.400 0.045 0.000 2.348 247 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 247 D C 0.820 177.153 176.300 0.055 0.000 0.970 247 D CA 0.183 54.211 54.000 0.046 0.000 0.889 247 D CB -0.616 40.210 40.800 0.043 0.000 0.912 247 D HN 0.247 nan 8.370 nan 0.000 0.524 248 L N 2.977 124.236 121.223 0.060 0.000 2.315 248 L HA 0.232 4.572 4.340 -0.000 0.000 0.283 248 L C -1.907 174.986 176.870 0.038 0.000 1.089 248 L CA -1.783 53.093 54.840 0.059 0.000 0.833 248 L CB 0.631 42.734 42.059 0.073 0.000 1.170 248 L HN -0.167 nan 8.230 nan 0.000 0.442 249 P HA 0.022 nan 4.420 nan 0.000 0.264 249 P C -0.690 176.586 177.300 -0.040 0.000 1.183 249 P CA 0.012 63.117 63.100 0.010 0.000 0.763 249 P CB 1.233 32.959 31.700 0.044 0.000 0.807 250 V N 3.755 123.654 119.914 -0.024 0.000 2.769 250 V HA 0.444 4.564 4.120 -0.000 0.000 0.312 250 V C 0.127 176.201 176.094 -0.033 0.000 1.061 250 V CA -0.706 61.576 62.300 -0.030 0.000 0.931 250 V CB 2.495 34.313 31.823 -0.008 0.000 1.010 250 V HN 0.310 nan 8.190 nan 0.000 0.433 251 V N 4.066 123.956 119.914 -0.040 0.000 2.569 251 V HA 0.456 4.576 4.120 -0.000 0.000 0.301 251 V C -0.741 175.339 176.094 -0.023 0.000 1.044 251 V CA -0.509 61.772 62.300 -0.031 0.000 0.874 251 V CB 2.202 33.998 31.823 -0.044 0.000 1.002 251 V HN 0.595 nan 8.190 nan 0.000 0.424 252 V N 5.686 125.591 119.914 -0.015 0.000 2.357 252 V HA 0.399 4.519 4.120 -0.000 0.000 0.284 252 V C -0.068 176.020 176.094 -0.010 0.000 1.018 252 V CA -0.685 61.608 62.300 -0.012 0.000 0.841 252 V CB 1.893 33.710 31.823 -0.010 0.000 0.991 252 V HN 0.601 nan 8.190 nan 0.000 0.437 253 V N 8.102 128.009 119.914 -0.011 0.000 2.389 253 V HA 0.246 4.366 4.120 -0.000 0.000 0.264 253 V C -2.143 173.948 176.094 -0.004 0.000 1.049 253 V CA -1.722 60.572 62.300 -0.009 0.000 0.932 253 V CB 1.005 32.819 31.823 -0.015 0.000 1.011 253 V HN 0.720 nan 8.190 nan 0.000 0.475 254 P HA 0.244 nan 4.420 nan 0.000 0.268 254 P C 1.053 178.355 177.300 0.004 0.000 1.204 254 P CA 1.043 64.144 63.100 0.001 0.000 0.768 254 P CB 0.800 32.502 31.700 0.002 0.000 0.842 255 G N 1.466 110.270 108.800 0.007 0.000 2.184 255 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.264 255 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.264 255 G C 0.331 175.241 174.900 0.017 0.000 0.975 255 G CA 0.121 45.228 45.100 0.012 0.000 0.642 255 G HN 0.870 nan 8.290 nan 0.000 0.536 256 A N 0.430 123.257 122.820 0.013 0.000 2.305 256 A HA 0.696 5.016 4.320 -0.000 0.000 0.322 256 A C 0.462 178.061 177.584 0.025 0.000 1.187 256 A CA 0.418 52.465 52.037 0.016 0.000 0.825 256 A CB 0.918 19.914 19.000 -0.006 0.000 1.164 256 A HN 0.549 nan 8.150 nan 0.000 0.498 257 D N 0.515 120.946 120.400 0.052 0.000 2.440 257 D HA 0.062 4.702 4.640 -0.000 0.000 0.282 257 D C 1.062 177.372 176.300 0.016 0.000 1.189 257 D CA 0.216 54.253 54.000 0.062 0.000 1.105 257 D CB -0.485 40.393 40.800 0.130 0.000 1.173 257 D HN 0.572 nan 8.370 nan 0.000 0.577 258 H N -1.456 117.507 119.070 -0.179 0.000 2.422 258 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 258 H C 0.012 175.104 175.328 -0.393 0.000 1.098 258 H CA 1.205 57.034 56.048 -0.365 0.000 1.315 258 H CB -0.451 28.934 29.762 -0.628 0.000 1.382 258 H HN 0.296 nan 8.280 nan 0.000 0.523 259 Y N 0.526 120.804 120.300 -0.035 0.000 2.826 259 Y HA 0.177 4.727 4.550 -0.000 0.000 0.371 259 Y C 1.488 177.235 175.900 -0.254 0.000 1.252 259 Y CA -0.368 57.615 58.100 -0.195 0.000 1.813 259 Y CB -0.267 38.127 38.460 -0.110 0.000 1.913 259 Y HN -0.021 nan 8.280 nan 0.000 0.447 260 V N 0.841 120.590 119.914 -0.275 0.000 2.255 260 V HA -0.393 3.727 4.120 -0.000 0.000 0.247 260 V C 1.882 177.876 176.094 -0.167 0.000 1.051 260 V CA 2.598 64.790 62.300 -0.181 0.000 1.018 260 V CB -0.627 31.101 31.823 -0.159 0.000 0.641 260 V HN 0.793 nan 8.190 nan 0.000 0.445 261 N N 0.380 118.929 118.700 -0.252 0.000 2.289 261 N HA -0.211 4.529 4.740 -0.000 0.000 0.184 261 N C 1.650 177.080 175.510 -0.133 0.000 1.016 261 N CA 1.571 54.533 53.050 -0.147 0.000 0.872 261 N CB -0.296 38.128 38.487 -0.105 0.000 0.973 261 N HN 0.601 nan 8.380 nan 0.000 0.433 262 E N -0.030 120.073 120.200 -0.162 0.000 2.190 262 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 262 E C 1.675 178.235 176.600 -0.067 0.000 0.978 262 E CA 0.425 56.752 56.400 -0.122 0.000 0.839 262 E CB 0.310 29.924 29.700 -0.143 0.000 0.787 262 E HN 0.194 nan 8.360 nan 0.000 0.473 263 V N 0.237 120.127 119.914 -0.040 0.000 2.788 263 V HA -0.024 4.096 4.120 -0.000 0.000 0.251 263 V C 0.637 176.722 176.094 -0.015 0.000 1.068 263 V CA 0.950 63.243 62.300 -0.011 0.000 1.090 263 V CB 0.464 32.302 31.823 0.025 0.000 0.710 263 V HN 0.006 nan 8.190 nan 0.000 0.467 264 S N 0.559 116.244 115.700 -0.026 0.000 2.204 264 S HA 0.281 4.751 4.470 -0.000 0.000 0.147 264 S C -1.717 172.873 174.600 -0.017 0.000 1.711 264 S CA -0.674 57.516 58.200 -0.017 0.000 1.274 264 S CB 1.357 64.549 63.200 -0.014 0.000 1.257 264 S HN 0.328 nan 8.310 nan 0.000 0.404 265 P HA -0.123 nan 4.420 nan 0.000 0.217 265 P C 1.063 178.370 177.300 0.012 0.000 1.150 265 P CA 1.227 64.325 63.100 -0.004 0.000 0.832 265 P CB 0.355 32.050 31.700 -0.008 0.000 0.787 266 E N 0.130 120.336 120.200 0.010 0.000 2.047 266 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 266 E C 2.358 178.968 176.600 0.018 0.000 0.987 266 E CA 0.868 57.278 56.400 0.016 0.000 0.799 266 E CB -0.848 28.860 29.700 0.013 0.000 0.752 266 E HN 0.365 nan 8.360 nan 0.000 0.449 267 I N 0.949 121.525 120.570 0.011 0.000 2.252 267 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 267 I C 2.339 178.463 176.117 0.011 0.000 1.102 267 I CA 1.158 62.464 61.300 0.010 0.000 1.385 267 I CB -0.434 37.568 38.000 0.003 0.000 1.064 267 I HN 0.054 nan 8.210 nan 0.000 0.414 268 T N 1.491 116.050 114.554 0.008 0.000 2.652 268 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 268 T C 1.883 176.603 174.700 0.034 0.000 1.039 268 T CA 1.766 63.873 62.100 0.012 0.000 1.153 268 T CB -0.434 68.439 68.868 0.009 0.000 0.863 268 T HN 0.214 nan 8.240 nan 0.000 0.428 269 L N 1.245 122.495 121.223 0.046 0.000 2.012 269 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 269 L C 2.198 179.101 176.870 0.055 0.000 1.073 269 L CA 1.903 56.780 54.840 0.061 0.000 0.748 269 L CB -0.610 41.486 42.059 0.062 0.000 0.891 269 L HN -0.054 nan 8.230 nan 0.000 0.431 270 K N -0.081 120.346 120.400 0.044 0.000 2.097 270 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 270 K C 2.052 178.681 176.600 0.048 0.000 1.049 270 K CA 1.330 57.643 56.287 0.045 0.000 0.933 270 K CB -0.513 32.007 32.500 0.035 0.000 0.717 270 K HN 0.532 nan 8.250 nan 0.000 0.442 271 A N 0.922 123.764 122.820 0.037 0.000 1.898 271 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 271 A C 2.272 179.892 177.584 0.060 0.000 1.181 271 A CA 1.093 53.150 52.037 0.032 0.000 0.620 271 A CB -0.419 18.579 19.000 -0.002 0.000 0.819 271 A HN 0.237 nan 8.150 nan 0.000 0.442 272 I N 0.359 120.963 120.570 0.056 0.000 2.179 272 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 272 I C 2.861 179.045 176.117 0.111 0.000 1.088 272 I CA 1.891 63.240 61.300 0.082 0.000 1.357 272 I CB -0.609 37.412 38.000 0.036 0.000 1.051 272 I HN 0.544 nan 8.210 nan 0.000 0.409 273 T N -1.641 112.962 114.554 0.083 0.000 2.867 273 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 273 T C 1.683 176.441 174.700 0.098 0.000 1.057 273 T CA 1.093 63.245 62.100 0.087 0.000 1.136 273 T CB -0.425 68.496 68.868 0.088 0.000 0.874 273 T HN 0.200 nan 8.240 nan 0.000 0.466 274 N N 0.617 119.381 118.700 0.106 0.000 2.244 274 N HA 0.051 4.791 4.740 -0.000 0.000 0.183 274 N C 1.341 176.944 175.510 0.154 0.000 1.016 274 N CA 0.885 53.999 53.050 0.106 0.000 0.866 274 N CB -0.532 38.011 38.487 0.093 0.000 0.980 274 N HN 0.581 nan 8.380 nan 0.000 0.430 275 F N 1.948 121.896 119.950 -0.003 0.000 2.074 275 F HA -0.035 4.492 4.527 -0.000 0.000 0.293 275 F C 2.146 177.939 175.800 -0.012 0.000 1.116 275 F CA 0.941 58.933 58.000 -0.013 0.000 1.212 275 F CB -0.058 38.924 39.000 -0.031 0.000 0.998 275 F HN -0.065 nan 8.300 nan 0.000 0.471 276 I N -2.110 118.402 120.570 -0.096 0.000 2.928 276 I HA -0.085 4.085 4.170 -0.000 0.000 0.266 276 I C 0.697 176.771 176.117 -0.070 0.000 1.234 276 I CA 1.104 62.275 61.300 -0.216 0.000 1.483 276 I CB -0.569 37.351 38.000 -0.132 0.000 1.097 276 I HN 0.072 nan 8.210 nan 0.000 0.455 277 D N 2.154 122.556 120.400 0.004 0.000 2.360 277 D HA 0.291 4.931 4.640 -0.000 0.000 0.210 277 D C 1.466 177.769 176.300 0.005 0.000 1.047 277 D CA 0.360 54.380 54.000 0.033 0.000 0.854 277 D CB 0.383 41.224 40.800 0.068 0.000 0.936 277 D HN 0.440 nan 8.370 nan 0.000 0.514 278 A N 0.000 122.811 122.820 -0.015 0.000 2.254 278 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 278 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 278 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486