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 3l8a_1_B DATA FIRST_RESID 3 DATA SEQUENCE RYDFTTRPDR LNQFTYKWKT SENNPELLQM WVADMDFLPV PEIKEAIINY DATA SEQUENCE GREHIFGYNY FNDDLYQAVI DWERKEHDYA VVKEDILFID GVVPAISIAL DATA SEQUENCE QAFSEKGDAV LINSPVYYPF ARTIRLNDHR LVENSLQIIN GRFEIDFEQL DATA SEQUENCE EKDIIDNNVK IYLLCSPHNP GGRVWDNDDL IKIAELCKKH GVILVSDEIH DATA SEQUENCE QDLALFGNTH HSLNTLDASY KDFTIILSSA TKTFNIAGTK NSFAIIQNES DATA SEQUENCE LRRKFQYRQL ANNQHEVPTV GMIATQAAFQ YGKPWLEELK TVIEGNIKLV DATA SEQUENCE IKELEAKTKI KVMEPEGTYL VWLDFSAYAI AQPQLSEKLQ NEAKVVLNDG DATA SEQUENCE AHFGKEGKYF ARLNVATPKN TVQEALSRII SVFGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.035 176.300 -0.442 0.000 0.893 3 R CA 0.000 55.900 56.100 -0.334 0.000 0.921 3 R CB 0.000 30.216 30.300 -0.139 0.000 0.687 4 Y N 1.162 121.515 120.300 0.090 0.000 2.621 4 Y HA 0.677 5.227 4.550 0.001 0.000 0.334 4 Y C 0.274 176.147 175.900 -0.044 0.000 1.074 4 Y CA -0.948 57.176 58.100 0.039 0.000 1.149 4 Y CB 2.054 40.576 38.460 0.103 0.000 1.302 4 Y HN 0.682 nan 8.280 nan 0.000 0.501 5 D N 0.681 121.065 120.400 -0.027 0.000 2.471 5 D HA 0.256 4.897 4.640 0.001 0.000 0.245 5 D C -1.155 174.963 176.300 -0.302 0.000 1.116 5 D CA -0.364 53.599 54.000 -0.061 0.000 0.853 5 D CB 0.560 41.359 40.800 -0.000 0.000 1.123 5 D HN 0.435 nan 8.370 nan 0.000 0.540 6 F N 1.583 121.535 119.950 0.003 0.000 2.698 6 F HA 0.114 4.642 4.527 0.002 0.000 0.304 6 F C 2.014 177.909 175.800 0.159 0.000 1.108 6 F CA -0.074 57.863 58.000 -0.104 0.000 1.263 6 F CB 0.897 39.619 39.000 -0.462 0.000 1.013 6 F HN 0.352 nan 8.300 nan 0.000 0.532 7 T N -4.920 109.787 114.554 0.254 0.000 3.018 7 T HA 0.082 4.433 4.350 0.001 0.000 0.246 7 T C 0.950 175.752 174.700 0.171 0.000 1.026 7 T CA 0.221 62.446 62.100 0.210 0.000 1.081 7 T CB -0.315 68.637 68.868 0.140 0.000 0.970 7 T HN -0.097 nan 8.240 nan 0.000 0.475 8 T N 3.329 117.969 114.554 0.143 0.000 2.799 8 T HA 0.296 4.647 4.350 0.001 0.000 0.296 8 T C -0.117 174.650 174.700 0.111 0.000 0.947 8 T CA -0.317 61.841 62.100 0.097 0.000 1.141 8 T CB 0.676 69.582 68.868 0.062 0.000 0.891 8 T HN 0.273 nan 8.240 nan 0.000 0.533 9 R N 5.205 125.740 120.500 0.058 0.000 2.196 9 R HA 0.250 4.591 4.340 0.001 0.000 0.340 9 R C -2.199 174.064 176.300 -0.061 0.000 1.043 9 R CA -1.785 54.318 56.100 0.004 0.000 0.883 9 R CB 0.468 30.758 30.300 -0.016 0.000 1.078 9 R HN 0.398 nan 8.270 nan 0.000 0.462 10 P HA -0.001 nan 4.420 nan 0.000 0.271 10 P C -1.019 176.149 177.300 -0.219 0.000 1.216 10 P CA -0.165 62.871 63.100 -0.108 0.000 0.776 10 P CB 0.791 32.444 31.700 -0.079 0.000 0.881 11 D N 2.500 122.779 120.400 -0.202 0.000 2.336 11 D HA 0.069 4.710 4.640 0.001 0.000 0.249 11 D C 0.520 176.662 176.300 -0.264 0.000 1.213 11 D CA -0.125 53.714 54.000 -0.269 0.000 0.870 11 D CB 0.385 41.080 40.800 -0.174 0.000 1.076 11 D HN 0.220 nan 8.370 nan 0.000 0.483 12 R N 3.299 123.560 120.500 -0.398 0.000 2.432 12 R HA 0.229 4.570 4.340 0.001 0.000 0.260 12 R C 1.610 177.808 176.300 -0.170 0.000 0.935 12 R CA -0.199 55.734 56.100 -0.278 0.000 1.080 12 R CB 0.544 30.668 30.300 -0.293 0.000 1.155 12 R HN 0.424 nan 8.270 nan 0.000 0.531 13 L N 0.284 121.405 121.223 -0.170 0.000 2.191 13 L HA -0.136 4.205 4.340 0.001 0.000 0.212 13 L C 0.782 177.673 176.870 0.035 0.000 1.103 13 L CA 1.555 56.378 54.840 -0.028 0.000 0.769 13 L CB -0.300 41.739 42.059 -0.032 0.000 0.908 13 L HN 0.305 nan 8.230 nan 0.000 0.438 14 N N -0.658 118.048 118.700 0.011 0.000 2.276 14 N HA 0.026 4.767 4.740 0.001 0.000 0.212 14 N C 0.503 176.074 175.510 0.102 0.000 1.127 14 N CA -0.127 52.964 53.050 0.068 0.000 0.834 14 N CB 0.426 38.940 38.487 0.046 0.000 1.014 14 N HN 0.333 nan 8.380 nan 0.000 0.491 15 Q N 0.415 120.216 119.800 0.003 0.000 2.186 15 Q HA 0.127 4.467 4.340 0.001 0.000 0.241 15 Q C -0.724 174.924 176.000 -0.588 0.000 0.849 15 Q CA -0.524 55.130 55.803 -0.249 0.000 1.053 15 Q CB -0.148 28.423 28.738 -0.279 0.000 1.146 15 Q HN 0.437 nan 8.270 nan 0.000 0.475 16 F N -0.166 119.827 119.950 0.072 0.000 2.783 16 F HA -0.273 4.255 4.527 0.002 0.000 0.222 16 F C -0.031 175.847 175.800 0.130 0.000 1.028 16 F CA 0.528 58.585 58.000 0.096 0.000 0.862 16 F CB -2.646 36.396 39.000 0.070 0.000 0.744 16 F HN -0.016 nan 8.300 nan 0.000 0.850 17 T N -2.448 112.177 114.554 0.120 0.000 2.909 17 T HA 0.327 4.678 4.350 0.001 0.000 0.286 17 T C 0.616 175.486 174.700 0.282 0.000 1.002 17 T CA -0.194 61.999 62.100 0.155 0.000 1.074 17 T CB 1.712 70.693 68.868 0.188 0.000 0.984 17 T HN 0.374 nan 8.240 nan 0.000 0.495 18 Y N 2.545 122.916 120.300 0.119 0.000 2.165 18 Y HA -0.066 4.485 4.550 0.001 0.000 0.286 18 Y C 2.445 178.460 175.900 0.191 0.000 1.155 18 Y CA 1.853 60.038 58.100 0.143 0.000 1.164 18 Y CB -0.285 38.204 38.460 0.048 0.000 0.978 18 Y HN 0.833 nan 8.280 nan 0.000 0.513 19 K N -1.140 119.268 120.400 0.013 0.000 2.057 19 K HA -0.209 4.112 4.320 0.001 0.000 0.207 19 K C 1.083 177.658 176.600 -0.040 0.000 1.049 19 K CA 1.977 58.119 56.287 -0.242 0.000 0.931 19 K CB -0.490 31.802 32.500 -0.347 0.000 0.714 19 K HN 0.399 nan 8.250 nan 0.000 0.440 20 W N 0.918 122.304 121.300 0.144 0.000 3.239 20 W HA 0.259 4.920 4.660 0.001 0.000 0.348 20 W C 1.460 178.048 176.519 0.116 0.000 1.183 20 W CA -0.608 56.815 57.345 0.131 0.000 1.819 20 W CB 0.390 29.892 29.460 0.070 0.000 1.091 20 W HN 0.064 nan 8.180 nan 0.000 0.629 21 K N 0.745 121.313 120.400 0.280 0.000 2.059 21 K HA -0.235 4.086 4.320 0.001 0.000 0.212 21 K C 1.957 178.648 176.600 0.152 0.000 1.050 21 K CA 2.293 58.708 56.287 0.214 0.000 0.927 21 K CB -0.324 32.294 32.500 0.197 0.000 0.714 21 K HN 0.179 nan 8.250 nan 0.000 0.447 22 T N -2.295 112.314 114.554 0.092 0.000 3.160 22 T HA 0.094 4.444 4.350 0.001 0.000 0.257 22 T C 1.455 176.198 174.700 0.072 0.000 1.147 22 T CA 0.765 62.887 62.100 0.037 0.000 1.064 22 T CB 0.288 69.120 68.868 -0.061 0.000 0.949 22 T HN 0.020 nan 8.240 nan 0.000 0.526 23 S N 0.970 116.766 115.700 0.160 0.000 2.517 23 S HA 0.146 4.617 4.470 0.001 0.000 0.214 23 S C 1.689 176.393 174.600 0.174 0.000 0.991 23 S CA -0.238 58.087 58.200 0.208 0.000 0.906 23 S CB 0.031 63.488 63.200 0.428 0.000 0.789 23 S HN 0.621 nan 8.310 nan 0.000 0.513 24 E N 1.916 122.211 120.200 0.158 0.000 2.160 24 E HA -0.107 4.244 4.350 0.001 0.000 0.195 24 E C 0.662 177.311 176.600 0.082 0.000 0.991 24 E CA 0.984 57.457 56.400 0.121 0.000 0.810 24 E CB -0.144 29.631 29.700 0.125 0.000 0.742 24 E HN 0.537 nan 8.360 nan 0.000 0.466 25 N N 0.010 118.753 118.700 0.072 0.000 2.204 25 N HA 0.031 4.772 4.740 0.001 0.000 0.219 25 N C -0.296 175.242 175.510 0.047 0.000 1.151 25 N CA -0.120 52.960 53.050 0.051 0.000 0.867 25 N CB 0.624 39.135 38.487 0.041 0.000 1.043 25 N HN -0.090 nan 8.380 nan 0.000 0.516 26 N N 0.531 119.269 118.700 0.063 0.000 2.697 26 N HA 0.147 4.887 4.740 0.001 0.000 0.253 26 N C -2.321 173.241 175.510 0.086 0.000 1.604 26 N CA -1.755 51.330 53.050 0.059 0.000 0.772 26 N CB 0.903 39.417 38.487 0.045 0.000 1.267 26 N HN -0.100 nan 8.380 nan 0.000 0.510 27 P HA -0.112 nan 4.420 nan 0.000 0.228 27 P C 0.921 178.286 177.300 0.107 0.000 1.151 27 P CA 0.733 63.888 63.100 0.092 0.000 0.770 27 P CB 0.471 32.199 31.700 0.047 0.000 0.786 28 E N -0.222 120.029 120.200 0.085 0.000 2.208 28 E HA -0.098 4.253 4.350 0.001 0.000 0.193 28 E C 0.935 177.598 176.600 0.104 0.000 0.988 28 E CA -0.113 56.334 56.400 0.079 0.000 0.828 28 E CB -0.927 28.803 29.700 0.050 0.000 0.763 28 E HN 0.135 nan 8.360 nan 0.000 0.478 29 L N 1.906 123.197 121.223 0.113 0.000 2.433 29 L HA 0.317 4.658 4.340 0.001 0.000 0.275 29 L C -0.220 176.748 176.870 0.164 0.000 1.128 29 L CA 0.265 55.163 54.840 0.096 0.000 0.875 29 L CB 0.302 42.393 42.059 0.053 0.000 1.171 29 L HN 0.224 nan 8.230 nan 0.000 0.463 30 L N 5.704 126.994 121.223 0.112 0.000 2.290 30 L HA 0.315 4.656 4.340 0.001 0.000 0.284 30 L C -0.068 176.731 176.870 -0.119 0.000 1.078 30 L CA -0.438 54.473 54.840 0.118 0.000 0.815 30 L CB 0.849 42.983 42.059 0.126 0.000 1.162 30 L HN 0.568 nan 8.230 nan 0.000 0.435 31 Q N 5.842 125.317 119.800 -0.541 0.000 2.340 31 Q HA 0.376 4.717 4.340 0.001 0.000 0.259 31 Q C -0.361 175.450 176.000 -0.315 0.000 0.964 31 Q CA -0.163 55.289 55.803 -0.585 0.000 0.900 31 Q CB 2.283 30.241 28.738 -1.300 0.000 1.228 31 Q HN 0.580 nan 8.270 nan 0.000 0.449 32 M N 2.124 121.728 119.600 0.008 0.000 3.181 32 M HA 0.134 4.615 4.480 0.001 0.000 0.422 32 M C -0.190 176.220 176.300 0.183 0.000 1.481 32 M CA -0.099 55.235 55.300 0.056 0.000 0.783 32 M CB 0.154 32.795 32.600 0.069 0.000 1.437 32 M HN 0.656 nan 8.290 nan 0.000 0.505 33 W N -0.123 121.127 121.300 -0.083 0.000 4.396 33 W HA 0.415 5.075 4.660 0.001 0.000 0.189 33 W C 0.194 176.766 176.519 0.087 0.000 3.132 33 W CA -0.068 57.283 57.345 0.009 0.000 1.694 33 W CB -1.288 28.144 29.460 -0.047 0.000 1.972 33 W HN -0.149 nan 8.180 nan 0.000 0.425 34 V N 3.455 122.803 119.914 -0.944 0.000 2.814 34 V HA 0.294 4.415 4.120 0.001 0.000 0.307 34 V C 0.714 176.675 176.094 -0.222 0.000 1.089 34 V CA 0.631 62.525 62.300 -0.676 0.000 1.212 34 V CB 0.541 31.632 31.823 -1.220 0.000 0.912 34 V HN 0.424 nan 8.190 nan 0.000 0.497 35 A N 5.603 128.447 122.820 0.040 0.000 3.037 35 A HA 0.473 4.794 4.320 0.001 0.000 0.272 35 A C -0.023 177.695 177.584 0.224 0.000 1.723 35 A CA 0.041 52.213 52.037 0.226 0.000 1.413 35 A CB -0.928 18.186 19.000 0.189 0.000 1.112 35 A HN 1.040 nan 8.150 nan 0.000 0.606 36 D N 0.079 120.553 120.400 0.123 0.000 2.533 36 D HA 0.611 5.252 4.640 0.001 0.000 0.247 36 D C -0.310 175.993 176.300 0.005 0.000 1.056 36 D CA -0.746 53.323 54.000 0.114 0.000 1.054 36 D CB 0.601 41.440 40.800 0.065 0.000 1.400 36 D HN 0.204 nan 8.370 nan 0.000 0.533 37 M N 0.002 119.587 119.600 -0.025 0.000 2.423 37 M HA 0.320 4.800 4.480 0.001 0.000 0.335 37 M C -0.673 175.567 176.300 -0.100 0.000 1.177 37 M CA -0.752 54.456 55.300 -0.152 0.000 1.038 37 M CB 1.593 34.184 32.600 -0.015 0.000 1.641 37 M HN 0.204 nan 8.290 nan 0.000 0.455 38 D N 2.810 123.045 120.400 -0.275 0.000 2.973 38 D HA 0.342 4.983 4.640 0.001 0.000 0.263 38 D C -1.198 174.892 176.300 -0.350 0.000 1.266 38 D CA 0.361 54.249 54.000 -0.186 0.000 0.975 38 D CB -0.063 40.723 40.800 -0.023 0.000 1.032 38 D HN 0.220 nan 8.370 nan 0.000 0.510 39 F N -0.146 119.863 119.950 0.099 0.000 2.593 39 F HA 0.389 4.916 4.527 0.001 0.000 0.320 39 F C 0.636 176.464 175.800 0.047 0.000 1.060 39 F CA -1.070 56.991 58.000 0.102 0.000 0.940 39 F CB 1.015 40.147 39.000 0.220 0.000 1.268 39 F HN -0.187 nan 8.300 nan 0.000 0.475 40 L N 3.884 125.242 121.223 0.225 0.000 2.483 40 L HA 0.166 4.507 4.340 0.001 0.000 0.275 40 L C -1.873 175.024 176.870 0.045 0.000 1.220 40 L CA -1.550 53.339 54.840 0.082 0.000 0.833 40 L CB -0.024 42.056 42.059 0.036 0.000 1.102 40 L HN 0.350 nan 8.230 nan 0.000 0.490 41 P HA 0.041 nan 4.420 nan 0.000 0.272 41 P C -0.585 176.517 177.300 -0.330 0.000 1.230 41 P CA -0.413 62.580 63.100 -0.179 0.000 0.788 41 P CB 0.527 32.135 31.700 -0.153 0.000 0.949 42 V N 4.247 123.766 119.914 -0.659 0.000 2.557 42 V HA -0.072 4.049 4.120 0.001 0.000 0.301 42 V C -1.049 174.842 176.094 -0.339 0.000 1.026 42 V CA -0.206 61.622 62.300 -0.787 0.000 1.137 42 V CB -0.240 31.048 31.823 -0.892 0.000 0.917 42 V HN 0.586 nan 8.190 nan 0.000 0.484 43 P HA -0.149 nan 4.420 nan 0.000 0.216 43 P C 1.348 178.569 177.300 -0.132 0.000 1.153 43 P CA 1.176 64.234 63.100 -0.070 0.000 0.858 43 P CB 0.303 32.034 31.700 0.052 0.000 0.789 44 E N -1.160 118.940 120.200 -0.167 0.000 2.208 44 E HA -0.073 4.277 4.350 0.001 0.000 0.193 44 E C 1.971 178.438 176.600 -0.221 0.000 0.988 44 E CA 0.687 56.928 56.400 -0.264 0.000 0.828 44 E CB -0.727 28.726 29.700 -0.412 0.000 0.763 44 E HN 0.273 nan 8.360 nan 0.000 0.478 45 I N 0.721 121.152 120.570 -0.232 0.000 2.233 45 I HA -0.245 3.926 4.170 0.001 0.000 0.243 45 I C 2.400 178.414 176.117 -0.171 0.000 1.093 45 I CA 0.994 62.159 61.300 -0.226 0.000 1.380 45 I CB -0.227 37.593 38.000 -0.300 0.000 1.067 45 I HN 0.045 nan 8.210 nan 0.000 0.413 46 K N 1.100 121.402 120.400 -0.163 0.000 2.032 46 K HA -0.231 4.090 4.320 0.001 0.000 0.209 46 K C 2.015 178.564 176.600 -0.085 0.000 1.048 46 K CA 1.605 57.824 56.287 -0.114 0.000 0.927 46 K CB 0.025 32.464 32.500 -0.103 0.000 0.712 46 K HN 0.176 nan 8.250 nan 0.000 0.441 47 E N 0.333 120.475 120.200 -0.097 0.000 2.110 47 E HA -0.167 4.184 4.350 0.001 0.000 0.193 47 E C 1.976 178.546 176.600 -0.051 0.000 0.988 47 E CA 1.213 57.567 56.400 -0.076 0.000 0.804 47 E CB -0.301 29.336 29.700 -0.104 0.000 0.745 47 E HN 0.479 nan 8.360 nan 0.000 0.458 48 A N 1.144 123.922 122.820 -0.070 0.000 1.902 48 A HA -0.127 4.194 4.320 0.001 0.000 0.217 48 A C 2.328 179.916 177.584 0.008 0.000 1.181 48 A CA 1.064 53.082 52.037 -0.033 0.000 0.623 48 A CB -0.562 18.399 19.000 -0.065 0.000 0.818 48 A HN 0.169 nan 8.150 nan 0.000 0.443 49 I N -0.556 120.000 120.570 -0.022 0.000 2.286 49 I HA -0.198 3.972 4.170 0.001 0.000 0.245 49 I C 2.259 178.430 176.117 0.090 0.000 1.104 49 I CA 1.004 62.315 61.300 0.019 0.000 1.397 49 I CB -0.309 37.667 38.000 -0.040 0.000 1.072 49 I HN 0.284 nan 8.210 nan 0.000 0.417 50 I N 1.071 121.665 120.570 0.040 0.000 2.208 50 I HA -0.326 3.844 4.170 0.001 0.000 0.245 50 I C 2.108 178.274 176.117 0.081 0.000 1.097 50 I CA 1.466 62.793 61.300 0.044 0.000 1.363 50 I CB -0.463 37.542 38.000 0.008 0.000 1.051 50 I HN 0.301 nan 8.210 nan 0.000 0.413 51 N N -0.099 118.655 118.700 0.090 0.000 2.309 51 N HA -0.206 4.535 4.740 0.001 0.000 0.182 51 N C 1.678 177.334 175.510 0.244 0.000 1.018 51 N CA 0.875 53.996 53.050 0.118 0.000 0.876 51 N CB -0.415 38.124 38.487 0.087 0.000 0.972 51 N HN 0.374 nan 8.380 nan 0.000 0.434 52 Y N 1.201 121.595 120.300 0.157 0.000 2.128 52 Y HA -0.140 4.412 4.550 0.003 0.000 0.284 52 Y C 2.285 178.392 175.900 0.346 0.000 1.154 52 Y CA 1.985 60.226 58.100 0.234 0.000 1.149 52 Y CB -0.780 37.665 38.460 -0.025 0.000 0.976 52 Y HN 0.026 nan 8.280 nan 0.000 0.505 53 G N -0.081 108.809 108.800 0.151 0.000 2.418 53 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 53 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 53 G C 1.770 176.755 174.900 0.142 0.000 1.158 53 G CA 0.829 46.004 45.100 0.125 0.000 0.771 53 G HN 0.396 nan 8.290 nan 0.000 0.545 54 R N 0.053 120.601 120.500 0.080 0.000 2.115 54 R HA 0.063 4.404 4.340 0.001 0.000 0.226 54 R C 2.178 178.460 176.300 -0.030 0.000 1.100 54 R CA 1.373 57.490 56.100 0.028 0.000 0.980 54 R CB -0.024 30.285 30.300 0.017 0.000 0.875 54 R HN 0.449 nan 8.270 nan 0.000 0.445 55 E N -1.311 118.862 120.200 -0.044 0.000 2.391 55 E HA 0.066 4.417 4.350 0.001 0.000 0.206 55 E C -0.204 176.220 176.600 -0.295 0.000 0.851 55 E CA -0.106 56.203 56.400 -0.152 0.000 1.059 55 E CB 0.370 29.982 29.700 -0.147 0.000 1.065 55 E HN 0.329 nan 8.360 nan 0.000 0.512 56 H N 0.908 119.806 119.070 -0.287 0.000 2.732 56 H HA 0.097 4.653 4.556 -0.000 0.000 0.351 56 H C 0.057 174.848 175.328 -0.894 0.000 1.090 56 H CA -0.099 55.697 56.048 -0.419 0.000 1.431 56 H CB 0.692 30.271 29.762 -0.305 0.000 1.447 56 H HN -0.038 nan 8.280 nan 0.000 0.582 57 I N 3.291 123.608 120.570 -0.422 0.000 2.395 57 I HA -0.051 4.120 4.170 0.001 0.000 0.289 57 I C 0.194 176.065 176.117 -0.410 0.000 1.023 57 I CA -0.423 60.555 61.300 -0.536 0.000 1.350 57 I CB -0.066 37.785 38.000 -0.249 0.000 1.409 57 I HN 0.571 nan 8.210 nan 0.000 0.507 58 F N 4.345 124.243 119.950 -0.087 0.000 2.843 58 F HA 0.318 4.843 4.527 -0.005 0.000 0.290 58 F C 1.368 177.121 175.800 -0.078 0.000 1.221 58 F CA -0.533 57.420 58.000 -0.078 0.000 1.413 58 F CB -0.901 38.032 39.000 -0.112 0.000 1.019 58 F HN 0.512 nan 8.300 nan 0.000 0.512 59 G N -1.136 107.675 108.800 0.018 0.000 2.582 59 G HA2 0.205 4.166 3.960 0.001 0.000 0.232 59 G HA3 0.205 4.166 3.960 0.001 0.000 0.232 59 G C -1.002 173.814 174.900 -0.139 0.000 1.458 59 G CA -0.442 44.592 45.100 -0.109 0.000 1.062 59 G HN 0.079 nan 8.290 nan 0.000 0.566 60 Y N 0.640 120.961 120.300 0.035 0.000 2.336 60 Y HA 0.311 4.862 4.550 0.001 0.000 0.331 60 Y C 0.960 176.854 175.900 -0.011 0.000 1.211 60 Y CA -0.025 58.077 58.100 0.003 0.000 1.346 60 Y CB 0.774 39.237 38.460 0.005 0.000 1.271 60 Y HN 0.235 nan 8.280 nan 0.000 0.538 61 N N 1.130 119.878 118.700 0.081 0.000 2.284 61 N HA 0.251 4.992 4.740 0.001 0.000 0.289 61 N C -1.494 173.933 175.510 -0.139 0.000 1.179 61 N CA -0.809 52.202 53.050 -0.064 0.000 0.774 61 N CB 2.446 40.828 38.487 -0.175 0.000 1.548 61 N HN 0.577 nan 8.380 nan 0.000 0.473 62 Y N -0.976 119.245 120.300 -0.132 0.000 2.519 62 Y HA 0.644 5.195 4.550 0.001 0.000 0.324 62 Y C -0.418 175.346 175.900 -0.227 0.000 1.214 62 Y CA -1.100 56.875 58.100 -0.207 0.000 1.260 62 Y CB 0.264 38.709 38.460 -0.026 0.000 1.311 62 Y HN 0.236 nan 8.280 nan 0.000 0.505 63 F N 2.894 122.987 119.950 0.239 0.000 2.466 63 F HA 0.180 4.709 4.527 0.003 0.000 0.363 63 F C 0.302 176.280 175.800 0.297 0.000 1.109 63 F CA -0.776 57.259 58.000 0.059 0.000 1.161 63 F CB -0.480 38.548 39.000 0.046 0.000 1.117 63 F HN 0.628 nan 8.300 nan 0.000 0.539 64 N N 0.938 119.767 118.700 0.216 0.000 2.445 64 N HA 0.071 4.812 4.740 0.001 0.000 0.264 64 N C 0.476 176.212 175.510 0.377 0.000 1.227 64 N CA -0.406 52.830 53.050 0.310 0.000 0.963 64 N CB 0.566 39.087 38.487 0.057 0.000 1.188 64 N HN 0.349 nan 8.380 nan 0.000 0.491 65 D N -0.614 120.000 120.400 0.357 0.000 2.219 65 D HA -0.109 4.532 4.640 0.001 0.000 0.205 65 D C 0.527 176.973 176.300 0.243 0.000 0.970 65 D CA 1.006 55.201 54.000 0.325 0.000 0.851 65 D CB -0.147 40.779 40.800 0.211 0.000 0.943 65 D HN 0.563 nan 8.370 nan 0.000 0.488 66 D N 0.078 120.575 120.400 0.161 0.000 2.178 66 D HA -0.103 4.538 4.640 0.001 0.000 0.202 66 D C 2.129 178.480 176.300 0.084 0.000 0.974 66 D CA 0.205 54.265 54.000 0.101 0.000 0.841 66 D CB -0.165 40.672 40.800 0.062 0.000 0.953 66 D HN 0.174 nan 8.370 nan 0.000 0.478 67 L N -0.134 121.122 121.223 0.055 0.000 2.027 67 L HA -0.169 4.172 4.340 0.001 0.000 0.206 67 L C 2.025 178.938 176.870 0.072 0.000 1.074 67 L CA 1.620 56.439 54.840 -0.034 0.000 0.745 67 L CB -0.868 41.053 42.059 -0.229 0.000 0.898 67 L HN -0.037 nan 8.230 nan 0.000 0.433 68 Y N -0.320 120.102 120.300 0.204 0.000 2.165 68 Y HA -0.280 4.271 4.550 0.001 0.000 0.286 68 Y C 2.869 178.823 175.900 0.089 0.000 1.155 68 Y CA 1.945 60.158 58.100 0.189 0.000 1.164 68 Y CB -0.665 37.889 38.460 0.156 0.000 0.978 68 Y HN 0.327 nan 8.280 nan 0.000 0.513 69 Q N 0.178 120.120 119.800 0.236 0.000 2.124 69 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 69 Q C 2.328 178.393 176.000 0.107 0.000 0.977 69 Q CA 1.592 57.475 55.803 0.135 0.000 0.850 69 Q CB -0.533 28.268 28.738 0.105 0.000 0.901 69 Q HN 0.418 nan 8.270 nan 0.000 0.429 70 A N -0.780 122.112 122.820 0.121 0.000 1.902 70 A HA -0.143 4.178 4.320 0.001 0.000 0.217 70 A C 2.231 179.912 177.584 0.162 0.000 1.181 70 A CA 1.736 53.862 52.037 0.148 0.000 0.623 70 A CB -0.769 18.323 19.000 0.153 0.000 0.818 70 A HN 0.265 nan 8.150 nan 0.000 0.443 71 V N 0.041 120.029 119.914 0.124 0.000 2.379 71 V HA -0.225 3.895 4.120 0.001 0.000 0.245 71 V C 2.405 178.450 176.094 -0.083 0.000 1.044 71 V CA 1.815 64.075 62.300 -0.067 0.000 1.036 71 V CB -0.678 30.999 31.823 -0.244 0.000 0.664 71 V HN 0.560 nan 8.190 nan 0.000 0.453 72 I N 0.333 120.892 120.570 -0.017 0.000 2.163 72 I HA -0.263 3.908 4.170 0.001 0.000 0.243 72 I C 2.303 178.412 176.117 -0.013 0.000 1.085 72 I CA 1.774 63.057 61.300 -0.029 0.000 1.347 72 I CB -0.481 37.517 38.000 -0.004 0.000 1.044 72 I HN 0.318 nan 8.210 nan 0.000 0.408 73 D N -0.079 120.335 120.400 0.023 0.000 2.117 73 D HA -0.223 4.418 4.640 0.001 0.000 0.197 73 D C 1.750 178.058 176.300 0.013 0.000 0.987 73 D CA 0.966 54.980 54.000 0.022 0.000 0.829 73 D CB -0.382 40.448 40.800 0.051 0.000 0.961 73 D HN 0.481 nan 8.370 nan 0.000 0.460 74 W N 1.804 122.982 121.300 -0.205 0.000 2.355 74 W HA -0.164 4.497 4.660 0.003 0.000 0.309 74 W C 1.720 178.129 176.519 -0.184 0.000 1.206 74 W CA 0.978 58.134 57.345 -0.314 0.000 1.284 74 W CB 0.154 29.105 29.460 -0.848 0.000 1.145 74 W HN -0.065 nan 8.180 nan 0.000 0.502 75 E N 0.113 120.340 120.200 0.046 0.000 2.077 75 E HA -0.238 4.112 4.350 0.001 0.000 0.193 75 E C 2.105 178.741 176.600 0.060 0.000 0.989 75 E CA 1.289 57.772 56.400 0.139 0.000 0.800 75 E CB -0.581 29.193 29.700 0.123 0.000 0.746 75 E HN 0.382 nan 8.360 nan 0.000 0.452 76 R N 1.084 121.571 120.500 -0.021 0.000 2.061 76 R HA -0.090 4.251 4.340 0.001 0.000 0.230 76 R C 2.209 178.454 176.300 -0.091 0.000 1.140 76 R CA 1.461 57.543 56.100 -0.030 0.000 0.940 76 R CB 0.064 30.340 30.300 -0.038 0.000 0.839 76 R HN 0.006 nan 8.270 nan 0.000 0.429 77 K N -0.170 120.130 120.400 -0.168 0.000 2.057 77 K HA -0.085 4.236 4.320 0.001 0.000 0.206 77 K C 1.940 178.322 176.600 -0.364 0.000 1.050 77 K CA 1.172 57.323 56.287 -0.226 0.000 0.935 77 K CB 0.077 32.444 32.500 -0.223 0.000 0.715 77 K HN 0.182 nan 8.250 nan 0.000 0.439 78 E N -0.305 119.520 120.200 -0.625 0.000 2.318 78 E HA -0.023 4.328 4.350 0.001 0.000 0.193 78 E C 0.960 177.011 176.600 -0.915 0.000 0.998 78 E CA 0.899 56.728 56.400 -0.952 0.000 0.859 78 E CB 0.389 29.090 29.700 -1.664 0.000 0.812 78 E HN 0.435 nan 8.360 nan 0.000 0.492 79 H N -0.147 118.856 119.070 -0.111 0.000 3.367 79 H HA 0.117 4.674 4.556 0.001 0.000 0.257 79 H C -0.490 174.882 175.328 0.073 0.000 1.201 79 H CA -0.190 55.877 56.048 0.031 0.000 1.102 79 H CB 0.816 30.654 29.762 0.127 0.000 1.656 79 H HN -0.029 nan 8.280 nan 0.000 0.662 80 D N 0.511 120.969 120.400 0.097 0.000 2.811 80 D HA -0.264 4.376 4.640 0.001 0.000 0.231 80 D C -0.507 175.911 176.300 0.197 0.000 1.157 80 D CA 0.829 54.888 54.000 0.099 0.000 0.716 80 D CB -1.903 38.943 40.800 0.078 0.000 1.077 80 D HN 0.412 nan 8.370 nan 0.000 0.428 81 Y N 0.616 120.947 120.300 0.051 0.000 2.388 81 Y HA 0.540 5.091 4.550 0.001 0.000 0.328 81 Y C -0.434 175.479 175.900 0.023 0.000 0.963 81 Y CA -1.843 56.286 58.100 0.049 0.000 1.240 81 Y CB 0.696 39.211 38.460 0.091 0.000 1.118 81 Y HN 0.078 nan 8.280 nan 0.000 0.484 82 A N 6.675 129.481 122.820 -0.023 0.000 2.350 82 A HA 0.620 4.941 4.320 0.001 0.000 0.293 82 A C -0.634 176.750 177.584 -0.333 0.000 1.231 82 A CA 0.003 51.956 52.037 -0.142 0.000 0.883 82 A CB -0.612 18.355 19.000 -0.056 0.000 1.133 82 A HN 0.847 nan 8.150 nan 0.000 0.533 83 V N 1.353 121.062 119.914 -0.341 0.000 3.102 83 V HA 0.904 5.025 4.120 0.001 0.000 0.312 83 V C -0.013 175.968 176.094 -0.188 0.000 1.135 83 V CA -0.472 61.620 62.300 -0.346 0.000 1.022 83 V CB 1.246 32.784 31.823 -0.475 0.000 1.056 83 V HN 1.265 nan 8.190 nan 0.000 0.436 84 V N -0.270 119.552 119.914 -0.154 0.000 3.103 84 V HA 0.602 4.722 4.120 0.001 0.000 0.318 84 V C 1.419 177.445 176.094 -0.113 0.000 1.114 84 V CA -0.120 62.114 62.300 -0.110 0.000 1.020 84 V CB 1.429 33.196 31.823 -0.094 0.000 1.085 84 V HN 1.103 nan 8.190 nan 0.000 0.446 85 K N 0.151 120.475 120.400 -0.126 0.000 2.059 85 K HA -0.240 4.081 4.320 0.001 0.000 0.212 85 K C 1.699 178.154 176.600 -0.241 0.000 1.050 85 K CA 2.691 58.839 56.287 -0.233 0.000 0.927 85 K CB -0.108 32.171 32.500 -0.368 0.000 0.714 85 K HN 0.877 nan 8.250 nan 0.000 0.447 86 E N 0.882 120.979 120.200 -0.172 0.000 2.265 86 E HA -0.142 4.209 4.350 0.001 0.000 0.196 86 E C 1.305 177.857 176.600 -0.080 0.000 0.996 86 E CA 1.200 57.530 56.400 -0.116 0.000 0.832 86 E CB -0.053 29.599 29.700 -0.079 0.000 0.756 86 E HN 0.400 nan 8.360 nan 0.000 0.491 87 D N -0.347 119.998 120.400 -0.093 0.000 2.317 87 D HA 0.013 4.654 4.640 0.001 0.000 0.211 87 D C 0.171 176.413 176.300 -0.096 0.000 0.966 87 D CA 0.439 54.387 54.000 -0.087 0.000 0.876 87 D CB 0.279 41.009 40.800 -0.116 0.000 0.927 87 D HN 0.224 nan 8.370 nan 0.000 0.519 88 I N 1.789 122.298 120.570 -0.101 0.000 2.312 88 I HA 0.177 4.348 4.170 0.001 0.000 0.290 88 I C -0.308 175.676 176.117 -0.222 0.000 1.008 88 I CA -0.377 60.815 61.300 -0.180 0.000 1.226 88 I CB 1.298 39.178 38.000 -0.200 0.000 1.371 88 I HN -0.361 nan 8.210 nan 0.000 0.468 89 L N 6.565 127.621 121.223 -0.278 0.000 2.313 89 L HA 0.515 4.856 4.340 0.001 0.000 0.283 89 L C -0.721 175.952 176.870 -0.329 0.000 1.013 89 L CA -0.584 54.128 54.840 -0.213 0.000 0.816 89 L CB 1.113 43.118 42.059 -0.089 0.000 1.236 89 L HN 0.355 nan 8.230 nan 0.000 0.419 90 F N 3.786 123.625 119.950 -0.184 0.000 2.385 90 F HA 0.605 5.133 4.527 0.002 0.000 0.336 90 F C 0.271 176.087 175.800 0.027 0.000 1.100 90 F CA -0.323 57.552 58.000 -0.208 0.000 1.116 90 F CB 1.420 39.961 39.000 -0.766 0.000 1.166 90 F HN 0.296 nan 8.300 nan 0.000 0.511 91 I N 1.564 122.307 120.570 0.289 0.000 2.918 91 I HA 0.203 4.374 4.170 0.001 0.000 0.301 91 I C -0.089 176.142 176.117 0.190 0.000 1.312 91 I CA -0.725 60.724 61.300 0.247 0.000 1.007 91 I CB 1.938 40.088 38.000 0.250 0.000 1.281 91 I HN 0.648 nan 8.210 nan 0.000 0.440 92 D N 3.344 123.831 120.400 0.146 0.000 2.309 92 D HA 0.139 4.779 4.640 0.001 0.000 0.212 92 D C 0.496 176.837 176.300 0.069 0.000 0.968 92 D CA 1.085 55.142 54.000 0.095 0.000 0.882 92 D CB 0.013 40.852 40.800 0.064 0.000 0.918 92 D HN 0.651 nan 8.370 nan 0.000 0.503 93 G N -1.757 107.089 108.800 0.075 0.000 2.576 93 G HA2 0.342 4.303 3.960 0.001 0.000 0.290 93 G HA3 0.342 4.303 3.960 0.001 0.000 0.290 93 G C 0.167 175.100 174.900 0.055 0.000 1.442 93 G CA -0.287 44.843 45.100 0.050 0.000 0.792 93 G HN -0.079 nan 8.290 nan 0.000 0.491 94 V N 0.333 120.264 119.914 0.028 0.000 2.453 94 V HA -0.101 4.020 4.120 0.001 0.000 0.247 94 V C 2.855 179.004 176.094 0.092 0.000 1.048 94 V CA 1.940 64.259 62.300 0.033 0.000 1.049 94 V CB -0.275 31.538 31.823 -0.016 0.000 0.672 94 V HN 0.536 nan 8.190 nan 0.000 0.457 95 V N 0.116 120.102 119.914 0.121 0.000 2.427 95 V HA -0.097 4.024 4.120 0.001 0.000 0.248 95 V C 0.046 176.186 176.094 0.077 0.000 1.051 95 V CA 1.890 64.273 62.300 0.138 0.000 1.048 95 V CB -1.922 30.009 31.823 0.181 0.000 0.666 95 V HN 0.503 nan 8.190 nan 0.000 0.456 96 P HA -0.185 nan 4.420 nan 0.000 0.216 96 P C 1.750 179.079 177.300 0.049 0.000 1.153 96 P CA 2.212 65.340 63.100 0.045 0.000 0.858 96 P CB -0.144 31.591 31.700 0.059 0.000 0.789 97 A N -0.971 121.921 122.820 0.120 0.000 1.972 97 A HA -0.166 4.155 4.320 0.001 0.000 0.219 97 A C 2.202 179.884 177.584 0.164 0.000 1.169 97 A CA 1.305 53.489 52.037 0.245 0.000 0.635 97 A CB -1.580 17.596 19.000 0.293 0.000 0.810 97 A HN 0.124 nan 8.150 nan 0.000 0.446 98 I N -0.365 120.252 120.570 0.077 0.000 2.226 98 I HA -0.235 3.936 4.170 0.001 0.000 0.245 98 I C 2.698 178.785 176.117 -0.051 0.000 1.100 98 I CA 1.423 62.725 61.300 0.004 0.000 1.374 98 I CB -0.309 37.666 38.000 -0.041 0.000 1.057 98 I HN 0.229 nan 8.210 nan 0.000 0.413 99 S N 0.904 116.575 115.700 -0.049 0.000 2.359 99 S HA -0.161 4.310 4.470 0.001 0.000 0.224 99 S C 2.005 176.513 174.600 -0.153 0.000 1.035 99 S CA 1.430 59.584 58.200 -0.076 0.000 1.018 99 S CB -0.356 62.811 63.200 -0.054 0.000 0.876 99 S HN 0.331 nan 8.310 nan 0.000 0.448 100 I N 1.631 122.056 120.570 -0.242 0.000 2.226 100 I HA -0.230 3.941 4.170 0.001 0.000 0.245 100 I C 2.704 178.483 176.117 -0.564 0.000 1.100 100 I CA 1.097 62.102 61.300 -0.492 0.000 1.374 100 I CB -0.557 36.888 38.000 -0.924 0.000 1.057 100 I HN 0.266 nan 8.210 nan 0.000 0.413 101 A N 1.218 123.807 122.820 -0.385 0.000 1.883 101 A HA -0.179 4.142 4.320 0.001 0.000 0.217 101 A C 2.317 179.695 177.584 -0.342 0.000 1.186 101 A CA 1.506 53.281 52.037 -0.437 0.000 0.624 101 A CB -0.928 18.104 19.000 0.054 0.000 0.822 101 A HN 0.384 nan 8.150 nan 0.000 0.444 102 L N -1.104 120.010 121.223 -0.183 0.000 2.042 102 L HA -0.277 4.064 4.340 0.001 0.000 0.210 102 L C 2.871 179.691 176.870 -0.084 0.000 1.076 102 L CA 1.861 56.604 54.840 -0.162 0.000 0.749 102 L CB -0.719 41.239 42.059 -0.169 0.000 0.893 102 L HN 0.508 nan 8.230 nan 0.000 0.432 103 Q N -0.532 119.208 119.800 -0.101 0.000 2.172 103 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 103 Q C 2.277 178.229 176.000 -0.081 0.000 0.964 103 Q CA 1.335 57.112 55.803 -0.042 0.000 0.855 103 Q CB -0.081 28.614 28.738 -0.072 0.000 0.918 103 Q HN 0.535 nan 8.270 nan 0.000 0.444 104 A N -0.453 122.220 122.820 -0.246 0.000 2.044 104 A HA 0.032 4.353 4.320 0.001 0.000 0.213 104 A C 0.951 178.548 177.584 0.022 0.000 1.169 104 A CA 0.467 52.372 52.037 -0.220 0.000 0.724 104 A CB 0.163 18.885 19.000 -0.464 0.000 0.840 104 A HN 0.264 nan 8.150 nan 0.000 0.463 105 F N 0.313 120.289 119.950 0.043 0.000 2.653 105 F HA 0.288 4.816 4.527 0.002 0.000 0.304 105 F C 0.989 176.807 175.800 0.030 0.000 1.092 105 F CA -0.356 57.672 58.000 0.046 0.000 1.279 105 F CB -0.300 38.735 39.000 0.058 0.000 1.044 105 F HN 0.195 nan 8.300 nan 0.000 0.564 106 S N -1.666 114.144 115.700 0.183 0.000 2.625 106 S HA 0.620 5.091 4.470 0.001 0.000 0.271 106 S C -0.908 173.787 174.600 0.158 0.000 1.161 106 S CA -0.948 57.342 58.200 0.149 0.000 0.820 106 S CB 2.727 65.987 63.200 0.100 0.000 1.137 106 S HN -0.071 nan 8.310 nan 0.000 0.470 107 E N 0.939 121.230 120.200 0.150 0.000 2.232 107 E HA 0.314 4.665 4.350 0.001 0.000 0.265 107 E C -0.483 176.176 176.600 0.099 0.000 1.001 107 E CA -0.922 55.540 56.400 0.103 0.000 0.870 107 E CB 1.087 30.823 29.700 0.061 0.000 1.175 107 E HN 0.724 nan 8.360 nan 0.000 0.407 108 K N 0.094 120.498 120.400 0.006 0.000 2.511 108 K HA -0.063 4.258 4.320 0.001 0.000 0.277 108 K C 0.829 177.370 176.600 -0.098 0.000 1.025 108 K CA 1.321 57.552 56.287 -0.095 0.000 1.112 108 K CB -0.307 32.153 32.500 -0.067 0.000 0.859 108 K HN 0.712 nan 8.250 nan 0.000 0.485 109 G N 2.991 111.653 108.800 -0.229 0.000 2.205 109 G HA2 -0.242 3.719 3.960 0.001 0.000 0.261 109 G HA3 -0.242 3.719 3.960 0.001 0.000 0.261 109 G C -0.273 174.648 174.900 0.035 0.000 0.980 109 G CA 0.264 45.294 45.100 -0.116 0.000 0.632 109 G HN 0.768 nan 8.290 nan 0.000 0.533 110 D N 1.234 121.737 120.400 0.171 0.000 2.449 110 D HA 0.503 5.143 4.640 0.001 0.000 0.236 110 D C 0.930 177.375 176.300 0.240 0.000 1.149 110 D CA 0.952 55.080 54.000 0.214 0.000 0.878 110 D CB 0.901 41.824 40.800 0.204 0.000 1.198 110 D HN 0.785 nan 8.370 nan 0.000 0.446 111 A N 1.627 124.505 122.820 0.097 0.000 2.388 111 A HA 0.458 4.779 4.320 0.001 0.000 0.257 111 A C -0.304 177.278 177.584 -0.004 0.000 1.095 111 A CA -0.421 51.644 52.037 0.047 0.000 0.791 111 A CB 0.575 19.579 19.000 0.006 0.000 1.029 111 A HN 0.309 nan 8.150 nan 0.000 0.489 112 V N 3.333 123.228 119.914 -0.031 0.000 2.588 112 V HA 0.456 4.576 4.120 0.001 0.000 0.304 112 V C -0.280 175.762 176.094 -0.088 0.000 1.042 112 V CA -0.464 61.786 62.300 -0.083 0.000 0.877 112 V CB 1.508 33.247 31.823 -0.139 0.000 0.996 112 V HN 0.862 nan 8.190 nan 0.000 0.425 113 L N 6.495 127.636 121.223 -0.136 0.000 2.317 113 L HA 0.787 5.128 4.340 0.001 0.000 0.281 113 L C -0.551 176.183 176.870 -0.228 0.000 1.024 113 L CA -0.352 54.350 54.840 -0.230 0.000 0.810 113 L CB 1.321 43.138 42.059 -0.402 0.000 1.240 113 L HN 0.782 nan 8.230 nan 0.000 0.427 114 I N 0.549 121.034 120.570 -0.143 0.000 3.042 114 I HA 0.531 4.702 4.170 0.001 0.000 0.310 114 I C -1.216 174.884 176.117 -0.028 0.000 1.117 114 I CA -1.046 60.262 61.300 0.013 0.000 1.003 114 I CB 2.334 40.460 38.000 0.209 0.000 1.228 114 I HN 0.538 nan 8.210 nan 0.000 0.443 115 N N 2.273 121.037 118.700 0.108 0.000 2.414 115 N HA 0.343 5.084 4.740 0.001 0.000 0.256 115 N C -0.798 174.745 175.510 0.055 0.000 1.029 115 N CA -0.335 52.731 53.050 0.028 0.000 0.948 115 N CB 1.533 40.034 38.487 0.024 0.000 1.102 115 N HN 0.597 nan 8.380 nan 0.000 0.496 116 S N 2.385 118.056 115.700 -0.048 0.000 2.541 116 S HA 0.507 4.978 4.470 0.001 0.000 0.283 116 S C -2.512 171.972 174.600 -0.193 0.000 1.196 116 S CA -1.753 56.422 58.200 -0.042 0.000 1.062 116 S CB 0.720 63.922 63.200 0.004 0.000 1.009 116 S HN 0.337 nan 8.310 nan 0.000 0.502 117 P HA 0.444 nan 4.420 nan 0.000 0.281 117 P C -1.168 176.114 177.300 -0.031 0.000 1.249 117 P CA -0.444 62.628 63.100 -0.047 0.000 0.810 117 P CB 1.264 32.962 31.700 -0.003 0.000 1.008 118 V N 3.094 123.044 119.914 0.060 0.000 3.147 118 V HA 0.243 4.364 4.120 0.001 0.000 0.299 118 V C -1.309 174.836 176.094 0.085 0.000 1.302 118 V CA -1.057 61.191 62.300 -0.087 0.000 1.015 118 V CB 1.693 33.428 31.823 -0.148 0.000 1.086 118 V HN 0.484 nan 8.190 nan 0.000 0.437 119 Y N 4.531 124.706 120.300 -0.208 0.000 2.792 119 Y HA -0.221 4.330 4.550 0.001 0.000 0.395 119 Y C 0.805 176.674 175.900 -0.053 0.000 1.183 119 Y CA 1.734 59.773 58.100 -0.102 0.000 1.600 119 Y CB -0.162 37.965 38.460 -0.555 0.000 1.074 119 Y HN 0.796 nan 8.280 nan 0.000 0.521 120 Y N 8.033 128.123 120.300 -0.349 0.000 2.207 120 Y HA -0.096 4.455 4.550 0.001 0.000 0.287 120 Y C -0.974 174.764 175.900 -0.270 0.000 1.156 120 Y CA 1.444 59.357 58.100 -0.312 0.000 1.182 120 Y CB -1.155 37.068 38.460 -0.394 0.000 0.979 120 Y HN 0.485 nan 8.280 nan 0.000 0.521 121 P HA -0.142 nan 4.420 nan 0.000 0.225 121 P C 1.223 178.473 177.300 -0.082 0.000 1.148 121 P CA 1.259 64.065 63.100 -0.490 0.000 0.779 121 P CB -0.245 31.245 31.700 -0.350 0.000 0.780 122 F N 0.656 120.492 119.950 -0.191 0.000 2.031 122 F HA -0.141 4.386 4.527 0.001 0.000 0.295 122 F C 2.484 178.208 175.800 -0.126 0.000 1.133 122 F CA 1.080 59.044 58.000 -0.060 0.000 1.188 122 F CB -1.672 37.349 39.000 0.035 0.000 0.974 122 F HN -0.090 nan 8.300 nan 0.000 0.473 123 A N -0.222 122.635 122.820 0.062 0.000 1.908 123 A HA -0.229 4.092 4.320 0.001 0.000 0.218 123 A C 2.430 179.936 177.584 -0.130 0.000 1.181 123 A CA 1.871 53.893 52.037 -0.026 0.000 0.627 123 A CB -0.870 18.126 19.000 -0.008 0.000 0.818 123 A HN 0.336 nan 8.150 nan 0.000 0.445 124 R N -0.863 119.430 120.500 -0.345 0.000 2.073 124 R HA -0.128 4.212 4.340 0.001 0.000 0.234 124 R C 2.128 178.331 176.300 -0.162 0.000 1.134 124 R CA 2.098 57.995 56.100 -0.339 0.000 0.952 124 R CB -0.634 29.275 30.300 -0.652 0.000 0.850 124 R HN 0.492 nan 8.270 nan 0.000 0.433 125 T N 1.230 115.703 114.554 -0.135 0.000 2.788 125 T HA -0.082 4.269 4.350 0.001 0.000 0.268 125 T C 1.855 176.544 174.700 -0.019 0.000 1.044 125 T CA 1.426 63.489 62.100 -0.061 0.000 1.139 125 T CB -0.113 68.728 68.868 -0.044 0.000 0.867 125 T HN 0.202 nan 8.240 nan 0.000 0.454 126 I N 0.547 121.106 120.570 -0.019 0.000 2.142 126 I HA -0.178 3.992 4.170 0.001 0.000 0.240 126 I C 2.824 178.980 176.117 0.066 0.000 1.078 126 I CA 1.098 62.416 61.300 0.030 0.000 1.343 126 I CB -0.215 37.789 38.000 0.007 0.000 1.046 126 I HN 0.018 nan 8.210 nan 0.000 0.405 127 R N 0.732 121.242 120.500 0.015 0.000 2.081 127 R HA -0.044 4.297 4.340 0.001 0.000 0.235 127 R C 2.140 178.441 176.300 0.001 0.000 1.131 127 R CA 1.274 57.380 56.100 0.010 0.000 0.960 127 R CB -0.949 29.348 30.300 -0.005 0.000 0.856 127 R HN 0.401 nan 8.270 nan 0.000 0.436 128 L N 0.277 121.495 121.223 -0.008 0.000 2.465 128 L HA -0.052 4.289 4.340 0.001 0.000 0.224 128 L C 0.441 177.305 176.870 -0.009 0.000 1.145 128 L CA 0.776 55.609 54.840 -0.013 0.000 0.834 128 L CB -0.261 41.786 42.059 -0.020 0.000 0.944 128 L HN 0.139 nan 8.230 nan 0.000 0.451 129 N N -0.387 118.325 118.700 0.019 0.000 2.273 129 N HA 0.001 4.741 4.740 0.001 0.000 0.231 129 N C -0.483 174.941 175.510 -0.143 0.000 1.134 129 N CA -0.080 52.982 53.050 0.020 0.000 0.856 129 N CB 0.243 38.827 38.487 0.162 0.000 1.068 129 N HN 0.016 nan 8.380 nan 0.000 0.510 130 D N 1.309 121.625 120.400 -0.141 0.000 2.746 130 D HA -0.237 4.404 4.640 0.001 0.000 0.241 130 D C -1.277 174.767 176.300 -0.428 0.000 1.140 130 D CA 0.958 54.822 54.000 -0.227 0.000 0.707 130 D CB -1.174 39.488 40.800 -0.231 0.000 1.034 130 D HN 0.415 nan 8.370 nan 0.000 0.423 131 H N 0.876 119.936 119.070 -0.018 0.000 2.768 131 H HA 0.421 4.978 4.556 0.001 0.000 0.371 131 H C 0.509 175.826 175.328 -0.017 0.000 1.151 131 H CA -0.739 55.299 56.048 -0.017 0.000 1.165 131 H CB 1.227 30.977 29.762 -0.019 0.000 1.722 131 H HN -0.008 nan 8.280 nan 0.000 0.543 132 R N 1.821 122.390 120.500 0.116 0.000 2.401 132 R HA 0.097 4.437 4.340 0.001 0.000 0.299 132 R C -0.143 176.183 176.300 0.043 0.000 1.064 132 R CA -0.860 55.272 56.100 0.054 0.000 1.000 132 R CB 0.358 30.677 30.300 0.032 0.000 0.973 132 R HN 0.291 nan 8.270 nan 0.000 0.438 133 L N 4.042 125.280 121.223 0.025 0.000 2.261 133 L HA 0.204 4.545 4.340 0.001 0.000 0.289 133 L C -0.748 176.118 176.870 -0.007 0.000 1.059 133 L CA -0.359 54.488 54.840 0.011 0.000 0.816 133 L CB 1.222 43.292 42.059 0.018 0.000 1.191 133 L HN 0.296 nan 8.230 nan 0.000 0.431 134 V N 5.471 125.366 119.914 -0.031 0.000 2.333 134 V HA 0.348 4.469 4.120 0.001 0.000 0.274 134 V C 0.081 176.135 176.094 -0.067 0.000 1.028 134 V CA -0.588 61.679 62.300 -0.055 0.000 0.851 134 V CB 0.977 32.750 31.823 -0.084 0.000 1.000 134 V HN 0.690 nan 8.190 nan 0.000 0.456 135 E N 4.194 124.366 120.200 -0.046 0.000 2.081 135 E HA 0.199 4.550 4.350 0.001 0.000 0.276 135 E C -0.172 176.387 176.600 -0.068 0.000 0.950 135 E CA -0.302 56.073 56.400 -0.042 0.000 0.776 135 E CB 0.972 30.671 29.700 -0.003 0.000 1.094 135 E HN 0.650 nan 8.360 nan 0.000 0.402 136 N N 2.756 121.390 118.700 -0.111 0.000 2.406 136 N HA 0.032 4.773 4.740 0.001 0.000 0.251 136 N C -0.857 174.585 175.510 -0.114 0.000 1.069 136 N CA -0.138 52.834 53.050 -0.130 0.000 0.947 136 N CB 0.749 39.115 38.487 -0.202 0.000 1.111 136 N HN 0.198 nan 8.380 nan 0.000 0.497 137 S N 4.172 119.822 115.700 -0.083 0.000 2.488 137 S HA 0.186 4.657 4.470 0.001 0.000 0.278 137 S C 0.653 175.195 174.600 -0.096 0.000 1.259 137 S CA -0.529 57.628 58.200 -0.072 0.000 1.061 137 S CB 0.434 63.622 63.200 -0.021 0.000 0.910 137 S HN 0.443 nan 8.310 nan 0.000 0.491 138 L N 3.683 124.808 121.223 -0.164 0.000 2.461 138 L HA 0.158 4.499 4.340 0.001 0.000 0.272 138 L C 0.873 177.759 176.870 0.026 0.000 1.197 138 L CA -0.130 54.616 54.840 -0.155 0.000 0.836 138 L CB 0.269 42.036 42.059 -0.487 0.000 1.105 138 L HN 0.564 nan 8.230 nan 0.000 0.477 139 Q N 2.507 122.370 119.800 0.104 0.000 2.205 139 Q HA 0.526 4.867 4.340 0.001 0.000 0.249 139 Q C -0.842 175.327 176.000 0.282 0.000 0.948 139 Q CA -0.622 55.279 55.803 0.164 0.000 0.895 139 Q CB 2.302 31.104 28.738 0.108 0.000 1.249 139 Q HN 0.485 nan 8.270 nan 0.000 0.458 140 I N 2.841 123.548 120.570 0.228 0.000 2.328 140 I HA 0.366 4.537 4.170 0.001 0.000 0.287 140 I C -0.614 175.559 176.117 0.092 0.000 1.012 140 I CA -0.260 61.130 61.300 0.150 0.000 1.195 140 I CB 0.632 38.707 38.000 0.125 0.000 1.350 140 I HN 0.368 nan 8.210 nan 0.000 0.464 141 I N 6.225 126.836 120.570 0.068 0.000 2.478 141 I HA 0.252 4.423 4.170 0.001 0.000 0.287 141 I C 0.114 176.247 176.117 0.027 0.000 1.042 141 I CA -0.635 60.698 61.300 0.054 0.000 1.067 141 I CB 1.646 39.690 38.000 0.074 0.000 1.233 141 I HN 0.588 nan 8.210 nan 0.000 0.431 142 N N 4.790 123.498 118.700 0.013 0.000 2.727 142 N HA -0.197 4.544 4.740 0.001 0.000 0.249 142 N C 0.731 176.227 175.510 -0.023 0.000 1.048 142 N CA 1.456 54.504 53.050 -0.003 0.000 0.714 142 N CB -0.692 37.799 38.487 0.006 0.000 0.959 142 N HN 1.168 nan 8.380 nan 0.000 0.544 143 G N -1.023 107.756 108.800 -0.036 0.000 2.141 143 G HA2 -0.313 3.648 3.960 0.001 0.000 0.242 143 G HA3 -0.313 3.648 3.960 0.001 0.000 0.242 143 G C -0.057 174.783 174.900 -0.101 0.000 0.982 143 G CA 0.776 45.837 45.100 -0.064 0.000 0.662 143 G HN 1.011 nan 8.290 nan 0.000 0.527 144 R N -1.813 118.626 120.500 -0.102 0.000 2.734 144 R HA 0.733 5.074 4.340 0.001 0.000 0.271 144 R C -0.827 175.402 176.300 -0.117 0.000 1.021 144 R CA -1.213 54.791 56.100 -0.160 0.000 0.893 144 R CB 0.576 30.815 30.300 -0.101 0.000 1.244 144 R HN 0.041 nan 8.270 nan 0.000 0.464 145 F N 1.299 121.201 119.950 -0.080 0.000 2.471 145 F HA 0.285 4.813 4.527 0.001 0.000 0.353 145 F C 0.538 176.355 175.800 0.027 0.000 1.113 145 F CA 0.357 58.318 58.000 -0.065 0.000 1.262 145 F CB 0.675 39.563 39.000 -0.186 0.000 1.146 145 F HN 0.345 nan 8.300 nan 0.000 0.578 146 E N 2.988 123.381 120.200 0.322 0.000 2.317 146 E HA 0.411 4.762 4.350 0.001 0.000 0.270 146 E C -0.755 175.933 176.600 0.146 0.000 0.885 146 E CA -0.691 55.877 56.400 0.281 0.000 0.760 146 E CB 2.886 32.703 29.700 0.194 0.000 1.227 146 E HN 0.400 nan 8.360 nan 0.000 0.434 147 I N 1.471 122.040 120.570 -0.002 0.000 2.428 147 I HA 0.042 4.213 4.170 0.001 0.000 0.289 147 I C 0.434 176.320 176.117 -0.385 0.000 1.019 147 I CA -0.407 60.667 61.300 -0.377 0.000 1.351 147 I CB 0.673 38.106 38.000 -0.944 0.000 1.412 147 I HN 0.264 nan 8.210 nan 0.000 0.513 148 D N 6.177 126.412 120.400 -0.274 0.000 2.393 148 D HA 0.085 4.726 4.640 0.001 0.000 0.232 148 D C 0.553 176.740 176.300 -0.189 0.000 1.192 148 D CA 0.013 53.930 54.000 -0.139 0.000 0.882 148 D CB 0.441 41.205 40.800 -0.061 0.000 1.038 148 D HN 0.279 nan 8.370 nan 0.000 0.499 149 F N 1.869 121.824 119.950 0.009 0.000 2.407 149 F HA -0.002 4.525 4.527 0.001 0.000 0.299 149 F C 2.297 178.099 175.800 0.002 0.000 1.097 149 F CA 0.538 58.539 58.000 0.003 0.000 1.422 149 F CB -0.012 38.992 39.000 0.007 0.000 1.067 149 F HN 0.449 nan 8.300 nan 0.000 0.539 150 E N 0.205 120.498 120.200 0.154 0.000 2.031 150 E HA -0.298 4.053 4.350 0.001 0.000 0.193 150 E C 2.209 178.832 176.600 0.039 0.000 0.994 150 E CA 1.322 57.775 56.400 0.088 0.000 0.800 150 E CB -0.089 29.650 29.700 0.066 0.000 0.752 150 E HN 0.244 nan 8.360 nan 0.000 0.447 151 Q N 0.439 120.244 119.800 0.008 0.000 2.079 151 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 151 Q C 2.109 178.080 176.000 -0.050 0.000 0.974 151 Q CA 1.195 56.983 55.803 -0.025 0.000 0.840 151 Q CB -0.426 28.289 28.738 -0.038 0.000 0.898 151 Q HN 0.389 nan 8.270 nan 0.000 0.430 152 L N 0.793 121.978 121.223 -0.063 0.000 2.012 152 L HA -0.179 4.162 4.340 0.001 0.000 0.210 152 L C 2.144 178.987 176.870 -0.045 0.000 1.073 152 L CA 2.506 57.297 54.840 -0.083 0.000 0.748 152 L CB -0.814 41.187 42.059 -0.097 0.000 0.891 152 L HN 0.448 nan 8.230 nan 0.000 0.431 153 E N -0.667 119.542 120.200 0.015 0.000 2.110 153 E HA -0.291 4.060 4.350 0.001 0.000 0.193 153 E C 2.285 178.823 176.600 -0.104 0.000 0.988 153 E CA 1.345 57.734 56.400 -0.019 0.000 0.804 153 E CB -0.135 29.604 29.700 0.065 0.000 0.745 153 E HN 0.517 nan 8.360 nan 0.000 0.458 154 K N 0.268 120.631 120.400 -0.062 0.000 2.057 154 K HA -0.187 4.133 4.320 0.001 0.000 0.207 154 K C 1.596 178.140 176.600 -0.093 0.000 1.049 154 K CA 1.843 58.088 56.287 -0.069 0.000 0.931 154 K CB 0.027 32.504 32.500 -0.038 0.000 0.714 154 K HN 0.120 nan 8.250 nan 0.000 0.440 155 D N 0.733 121.075 120.400 -0.096 0.000 2.117 155 D HA -0.166 4.475 4.640 0.001 0.000 0.197 155 D C 1.947 178.169 176.300 -0.131 0.000 0.987 155 D CA 1.165 55.101 54.000 -0.107 0.000 0.829 155 D CB -0.120 40.606 40.800 -0.124 0.000 0.961 155 D HN 0.310 nan 8.370 nan 0.000 0.460 156 I N 0.579 121.051 120.570 -0.164 0.000 2.163 156 I HA -0.221 3.949 4.170 0.001 0.000 0.240 156 I C 2.435 178.418 176.117 -0.223 0.000 1.081 156 I CA 0.804 61.987 61.300 -0.194 0.000 1.353 156 I CB -0.106 37.761 38.000 -0.223 0.000 1.054 156 I HN -0.059 nan 8.210 nan 0.000 0.407 157 I N 0.552 120.949 120.570 -0.288 0.000 2.163 157 I HA -0.276 3.895 4.170 0.001 0.000 0.240 157 I C 1.980 178.026 176.117 -0.118 0.000 1.081 157 I CA 1.389 62.547 61.300 -0.236 0.000 1.353 157 I CB -0.481 37.384 38.000 -0.226 0.000 1.054 157 I HN 0.192 nan 8.210 nan 0.000 0.407 158 D N 0.757 121.099 120.400 -0.096 0.000 2.218 158 D HA -0.120 4.521 4.640 0.001 0.000 0.204 158 D C 1.363 177.632 176.300 -0.050 0.000 0.976 158 D CA 1.056 55.020 54.000 -0.060 0.000 0.853 158 D CB -0.288 40.481 40.800 -0.050 0.000 0.939 158 D HN 0.352 nan 8.370 nan 0.000 0.481 159 N N 0.503 119.167 118.700 -0.061 0.000 2.214 159 N HA -0.035 4.706 4.740 0.001 0.000 0.214 159 N C -0.193 175.294 175.510 -0.040 0.000 1.132 159 N CA -0.067 52.956 53.050 -0.046 0.000 0.856 159 N CB 0.387 38.844 38.487 -0.049 0.000 1.020 159 N HN -0.041 nan 8.380 nan 0.000 0.509 160 N N 1.108 119.779 118.700 -0.048 0.000 2.705 160 N HA -0.170 4.571 4.740 0.001 0.000 0.255 160 N C -0.901 174.594 175.510 -0.026 0.000 1.008 160 N CA 0.170 53.200 53.050 -0.033 0.000 0.742 160 N CB -1.465 37.015 38.487 -0.012 0.000 0.906 160 N HN -0.062 nan 8.380 nan 0.000 0.541 161 V N 1.505 121.390 119.914 -0.048 0.000 2.599 161 V HA -0.004 4.116 4.120 0.001 0.000 0.300 161 V C 1.580 177.668 176.094 -0.010 0.000 1.034 161 V CA 0.359 62.635 62.300 -0.040 0.000 1.115 161 V CB 1.338 33.115 31.823 -0.077 0.000 0.934 161 V HN 0.287 nan 8.190 nan 0.000 0.485 162 K N 3.961 124.363 120.400 0.003 0.000 2.365 162 K HA 0.437 4.758 4.320 0.001 0.000 0.195 162 K C 0.052 176.674 176.600 0.036 0.000 1.079 162 K CA 0.587 56.888 56.287 0.024 0.000 0.979 162 K CB 0.779 33.302 32.500 0.038 0.000 0.929 162 K HN 0.530 nan 8.250 nan 0.000 0.523 163 I N 0.287 120.869 120.570 0.020 0.000 2.619 163 I HA 0.229 4.400 4.170 0.001 0.000 0.292 163 I C -1.272 174.890 176.117 0.075 0.000 1.100 163 I CA -1.077 60.255 61.300 0.053 0.000 1.043 163 I CB 2.547 40.556 38.000 0.014 0.000 1.239 163 I HN -0.089 nan 8.210 nan 0.000 0.420 164 Y N 6.867 127.155 120.300 -0.020 0.000 2.369 164 Y HA 0.478 5.029 4.550 0.001 0.000 0.337 164 Y C -0.940 174.934 175.900 -0.042 0.000 0.961 164 Y CA -1.166 56.917 58.100 -0.029 0.000 1.186 164 Y CB 1.387 39.836 38.460 -0.018 0.000 1.139 164 Y HN 0.447 nan 8.280 nan 0.000 0.494 165 L N 8.362 129.740 121.223 0.258 0.000 2.268 165 L HA 0.360 4.701 4.340 0.001 0.000 0.289 165 L C -1.461 175.562 176.870 0.255 0.000 1.064 165 L CA -0.399 54.465 54.840 0.039 0.000 0.824 165 L CB 0.514 42.381 42.059 -0.321 0.000 1.202 165 L HN 0.679 nan 8.230 nan 0.000 0.433 166 L N 5.797 127.152 121.223 0.221 0.000 2.322 166 L HA 0.502 4.842 4.340 0.001 0.000 0.279 166 L C -0.757 176.344 176.870 0.386 0.000 1.036 166 L CA 0.025 55.030 54.840 0.275 0.000 0.807 166 L CB 1.513 43.513 42.059 -0.098 0.000 1.226 166 L HN 0.768 nan 8.230 nan 0.000 0.433 167 C N 3.714 123.321 119.300 0.512 0.000 2.281 167 C HA 0.779 5.240 4.460 0.001 0.000 0.323 167 C C -0.139 175.143 174.990 0.488 0.000 1.270 167 C CA -0.238 59.024 59.018 0.405 0.000 1.559 167 C CB -0.248 27.503 27.740 0.018 0.000 2.239 167 C HN 0.834 nan 8.230 nan 0.000 0.488 168 S N 7.551 123.483 115.700 0.387 0.000 2.673 168 S HA 0.510 4.981 4.470 0.001 0.000 0.256 168 S C -2.929 171.880 174.600 0.348 0.000 1.141 168 S CA -0.687 57.807 58.200 0.490 0.000 1.109 168 S CB 1.143 64.667 63.200 0.540 0.000 1.101 168 S HN 0.632 nan 8.310 nan 0.000 0.471 169 P HA 0.152 nan 4.420 nan 0.000 0.269 169 P C -0.760 176.555 177.300 0.025 0.000 1.215 169 P CA -0.021 63.121 63.100 0.070 0.000 0.780 169 P CB 0.198 31.875 31.700 -0.038 0.000 0.898 170 H N 2.068 121.051 119.070 -0.145 0.000 2.646 170 H HA 0.304 4.861 4.556 0.002 0.000 0.325 170 H C -0.110 175.059 175.328 -0.264 0.000 1.075 170 H CA 0.217 56.212 56.048 -0.088 0.000 1.421 170 H CB 0.157 29.897 29.762 -0.037 0.000 1.461 170 H HN 0.207 nan 8.280 nan 0.000 0.525 171 N N 6.510 124.853 118.700 -0.595 0.000 2.399 171 N HA 0.300 5.041 4.740 0.001 0.000 0.280 171 N C -3.024 172.117 175.510 -0.615 0.000 1.008 171 N CA -2.215 50.499 53.050 -0.559 0.000 0.894 171 N CB 2.009 40.142 38.487 -0.590 0.000 1.273 171 N HN 0.316 nan 8.380 nan 0.000 0.486 172 P HA 0.376 nan 4.420 nan 0.000 0.293 172 P C 0.558 177.615 177.300 -0.406 0.000 1.304 172 P CA 0.370 63.005 63.100 -0.775 0.000 0.767 172 P CB 0.924 31.658 31.700 -1.610 0.000 1.247 173 G N -1.438 107.164 108.800 -0.330 0.000 2.420 173 G HA2 -0.152 3.809 3.960 0.001 0.000 0.221 173 G HA3 -0.152 3.809 3.960 0.001 0.000 0.221 173 G C 0.740 175.566 174.900 -0.125 0.000 1.117 173 G CA 0.413 45.416 45.100 -0.161 0.000 0.657 173 G HN 1.174 nan 8.290 nan 0.000 0.512 174 G N -0.319 108.385 108.800 -0.160 0.000 2.212 174 G HA2 0.004 3.965 3.960 0.001 0.000 0.255 174 G HA3 0.004 3.965 3.960 0.001 0.000 0.255 174 G C 0.092 174.876 174.900 -0.193 0.000 1.062 174 G CA 1.111 46.097 45.100 -0.190 0.000 0.815 174 G HN 1.523 nan 8.290 nan 0.000 0.497 175 R N 0.039 120.384 120.500 -0.257 0.000 2.316 175 R HA 0.485 4.826 4.340 0.001 0.000 0.314 175 R C 0.271 176.235 176.300 -0.560 0.000 1.069 175 R CA -0.204 55.609 56.100 -0.478 0.000 0.959 175 R CB 0.736 30.532 30.300 -0.840 0.000 0.987 175 R HN 0.227 nan 8.270 nan 0.000 0.446 176 V N 7.027 126.736 119.914 -0.342 0.000 2.270 176 V HA 0.187 4.308 4.120 0.001 0.000 0.263 176 V C -0.281 175.753 176.094 -0.099 0.000 1.066 176 V CA -0.799 61.400 62.300 -0.169 0.000 0.857 176 V CB -0.295 31.500 31.823 -0.046 0.000 1.099 176 V HN 0.733 nan 8.190 nan 0.000 0.476 177 W N 2.785 124.151 121.300 0.109 0.000 2.314 177 W HA 0.092 4.752 4.660 0.001 0.000 0.339 177 W C 0.647 177.258 176.519 0.153 0.000 1.293 177 W CA -0.266 57.151 57.345 0.120 0.000 1.288 177 W CB 0.071 29.601 29.460 0.116 0.000 1.186 177 W HN 0.484 nan 8.180 nan 0.000 0.566 178 D N 1.661 122.314 120.400 0.421 0.000 2.382 178 D HA -0.041 4.599 4.640 0.001 0.000 0.240 178 D C 1.021 177.482 176.300 0.268 0.000 1.146 178 D CA -0.052 54.136 54.000 0.313 0.000 0.897 178 D CB 0.400 41.336 40.800 0.226 0.000 1.197 178 D HN 0.399 nan 8.370 nan 0.000 0.432 179 N N 0.431 119.204 118.700 0.121 0.000 2.060 179 N HA -0.201 4.540 4.740 0.001 0.000 0.195 179 N C 0.849 176.370 175.510 0.018 0.000 1.028 179 N CA 1.306 54.331 53.050 -0.042 0.000 0.861 179 N CB 0.044 38.403 38.487 -0.213 0.000 1.029 179 N HN 0.411 nan 8.380 nan 0.000 0.428 180 D N 0.555 120.974 120.400 0.031 0.000 2.123 180 D HA -0.137 4.504 4.640 0.001 0.000 0.196 180 D C 1.320 177.617 176.300 -0.006 0.000 0.992 180 D CA 0.995 54.997 54.000 0.004 0.000 0.833 180 D CB -0.363 40.447 40.800 0.017 0.000 0.954 180 D HN 0.292 nan 8.370 nan 0.000 0.455 181 D N 0.182 120.651 120.400 0.116 0.000 2.097 181 D HA -0.080 4.561 4.640 0.001 0.000 0.197 181 D C 2.425 178.769 176.300 0.073 0.000 0.984 181 D CA 0.451 54.571 54.000 0.200 0.000 0.826 181 D CB -0.253 40.774 40.800 0.379 0.000 0.973 181 D HN 0.242 nan 8.370 nan 0.000 0.460 182 L N 0.596 121.852 121.223 0.054 0.000 2.093 182 L HA -0.105 4.235 4.340 0.001 0.000 0.208 182 L C 2.602 179.440 176.870 -0.054 0.000 1.085 182 L CA 0.574 55.397 54.840 -0.029 0.000 0.755 182 L CB -0.276 41.803 42.059 0.035 0.000 0.904 182 L HN -0.012 nan 8.230 nan 0.000 0.435 183 I N -0.161 120.407 120.570 -0.002 0.000 2.226 183 I HA -0.304 3.867 4.170 0.001 0.000 0.245 183 I C 2.523 178.589 176.117 -0.084 0.000 1.100 183 I CA 1.441 62.761 61.300 0.034 0.000 1.374 183 I CB -0.236 37.791 38.000 0.045 0.000 1.057 183 I HN 0.200 nan 8.210 nan 0.000 0.413 184 K N 0.674 120.949 120.400 -0.207 0.000 2.097 184 K HA -0.122 4.199 4.320 0.001 0.000 0.206 184 K C 2.071 178.571 176.600 -0.166 0.000 1.049 184 K CA 1.330 57.389 56.287 -0.380 0.000 0.933 184 K CB -0.134 31.699 32.500 -1.110 0.000 0.717 184 K HN 0.279 nan 8.250 nan 0.000 0.442 185 I N 0.966 121.517 120.570 -0.032 0.000 2.142 185 I HA -0.308 3.863 4.170 0.001 0.000 0.240 185 I C 2.529 178.565 176.117 -0.135 0.000 1.078 185 I CA 1.327 62.624 61.300 -0.004 0.000 1.343 185 I CB -0.412 37.460 38.000 -0.213 0.000 1.046 185 I HN 0.160 nan 8.210 nan 0.000 0.405 186 A N 0.229 122.893 122.820 -0.260 0.000 1.902 186 A HA -0.195 4.126 4.320 0.001 0.000 0.217 186 A C 2.214 179.644 177.584 -0.256 0.000 1.181 186 A CA 1.490 53.295 52.037 -0.387 0.000 0.623 186 A CB -0.457 17.832 19.000 -1.185 0.000 0.818 186 A HN 0.360 nan 8.150 nan 0.000 0.443 187 E N 0.059 120.159 120.200 -0.167 0.000 2.110 187 E HA -0.140 4.211 4.350 0.001 0.000 0.193 187 E C 2.038 178.569 176.600 -0.114 0.000 0.988 187 E CA 0.827 57.177 56.400 -0.083 0.000 0.804 187 E CB -0.432 29.247 29.700 -0.034 0.000 0.745 187 E HN 0.682 nan 8.360 nan 0.000 0.458 188 L N 0.057 121.250 121.223 -0.051 0.000 2.046 188 L HA -0.207 4.133 4.340 0.001 0.000 0.208 188 L C 2.658 179.538 176.870 0.017 0.000 1.077 188 L CA 0.963 55.838 54.840 0.058 0.000 0.747 188 L CB -0.351 41.812 42.059 0.174 0.000 0.896 188 L HN 0.192 nan 8.230 nan 0.000 0.432 189 C N -0.499 118.750 119.300 -0.085 0.000 2.446 189 C HA -0.176 4.285 4.460 0.001 0.000 0.277 189 C C 2.853 177.518 174.990 -0.543 0.000 1.275 189 C CA 0.756 59.656 59.018 -0.197 0.000 1.727 189 C CB -0.642 27.020 27.740 -0.129 0.000 2.010 189 C HN 0.447 nan 8.230 nan 0.000 0.486 190 K N 1.370 121.277 120.400 -0.822 0.000 2.032 190 K HA -0.231 4.090 4.320 0.001 0.000 0.209 190 K C 2.205 178.542 176.600 -0.438 0.000 1.048 190 K CA 1.665 57.430 56.287 -0.870 0.000 0.927 190 K CB -0.262 31.936 32.500 -0.503 0.000 0.712 190 K HN 0.443 nan 8.250 nan 0.000 0.441 191 K N -0.566 119.625 120.400 -0.347 0.000 2.097 191 K HA -0.162 4.158 4.320 0.001 0.000 0.206 191 K C 1.052 177.360 176.600 -0.487 0.000 1.049 191 K CA 1.399 57.442 56.287 -0.406 0.000 0.933 191 K CB 0.041 32.248 32.500 -0.487 0.000 0.717 191 K HN 0.356 nan 8.250 nan 0.000 0.442 192 H N -1.237 117.747 119.070 -0.143 0.000 2.542 192 H HA 0.167 4.723 4.556 0.001 0.000 0.283 192 H C 0.458 175.722 175.328 -0.108 0.000 1.059 192 H CA 0.562 56.550 56.048 -0.099 0.000 1.162 192 H CB 0.946 30.668 29.762 -0.067 0.000 1.539 192 H HN 0.478 nan 8.280 nan 0.000 0.543 193 G N 1.662 110.403 108.800 -0.097 0.000 2.273 193 G HA2 -0.264 3.696 3.960 0.001 0.000 0.280 193 G HA3 -0.264 3.696 3.960 0.001 0.000 0.280 193 G C 0.040 174.905 174.900 -0.058 0.000 1.047 193 G CA 0.453 45.496 45.100 -0.096 0.000 0.869 193 G HN 0.211 nan 8.290 nan 0.000 0.502 194 V N 1.667 121.532 119.914 -0.082 0.000 2.472 194 V HA 0.482 4.603 4.120 0.001 0.000 0.290 194 V C 0.915 177.019 176.094 0.016 0.000 1.037 194 V CA -1.215 61.081 62.300 -0.007 0.000 0.908 194 V CB 1.697 33.547 31.823 0.045 0.000 0.985 194 V HN 0.268 nan 8.190 nan 0.000 0.454 195 I N 5.006 125.616 120.570 0.066 0.000 2.441 195 I HA 0.252 4.422 4.170 0.001 0.000 0.287 195 I C -0.152 176.045 176.117 0.134 0.000 1.049 195 I CA -0.205 61.150 61.300 0.092 0.000 1.381 195 I CB 1.267 39.267 38.000 0.001 0.000 1.409 195 I HN 0.418 nan 8.210 nan 0.000 0.523 196 L N 8.586 129.898 121.223 0.149 0.000 2.280 196 L HA 0.422 4.763 4.340 0.001 0.000 0.287 196 L C -0.559 176.323 176.870 0.021 0.000 1.023 196 L CA -0.291 54.590 54.840 0.067 0.000 0.819 196 L CB 1.374 43.447 42.059 0.024 0.000 1.212 196 L HN 0.260 nan 8.230 nan 0.000 0.420 197 V N 4.333 124.274 119.914 0.045 0.000 2.311 197 V HA 0.361 4.481 4.120 0.001 0.000 0.275 197 V C 0.356 176.456 176.094 0.009 0.000 1.022 197 V CA -0.367 61.964 62.300 0.052 0.000 0.830 197 V CB 1.088 32.958 31.823 0.078 0.000 1.012 197 V HN 0.835 nan 8.190 nan 0.000 0.452 198 S N 3.633 119.335 115.700 0.002 0.000 2.415 198 S HA 0.164 4.635 4.470 0.001 0.000 0.313 198 S C -0.136 174.500 174.600 0.061 0.000 1.067 198 S CA -0.626 57.586 58.200 0.020 0.000 1.099 198 S CB 0.077 63.272 63.200 -0.009 0.000 0.991 198 S HN 0.808 nan 8.310 nan 0.000 0.491 199 D N 4.163 124.633 120.400 0.115 0.000 2.374 199 D HA 0.085 4.726 4.640 0.001 0.000 0.240 199 D C 0.176 176.547 176.300 0.118 0.000 1.229 199 D CA 0.005 54.084 54.000 0.132 0.000 0.895 199 D CB 0.469 41.448 40.800 0.298 0.000 1.046 199 D HN 0.619 nan 8.370 nan 0.000 0.498 200 E N 3.773 123.993 120.200 0.034 0.000 2.651 200 E HA 0.102 4.453 4.350 0.001 0.000 0.213 200 E C 1.440 177.962 176.600 -0.130 0.000 1.028 200 E CA -0.271 56.123 56.400 -0.011 0.000 1.183 200 E CB 0.595 30.307 29.700 0.020 0.000 1.188 200 E HN 0.566 nan 8.360 nan 0.000 0.444 201 I N 0.880 121.362 120.570 -0.147 0.000 2.454 201 I HA -0.230 3.941 4.170 0.001 0.000 0.254 201 I C 1.240 177.140 176.117 -0.363 0.000 1.156 201 I CA 1.115 62.248 61.300 -0.279 0.000 1.433 201 I CB 0.140 37.927 38.000 -0.356 0.000 1.082 201 I HN 0.328 nan 8.210 nan 0.000 0.432 202 H N 0.699 119.663 119.070 -0.176 0.000 2.538 202 H HA 0.027 4.584 4.556 0.002 0.000 0.286 202 H C 1.623 176.828 175.328 -0.205 0.000 1.035 202 H CA 0.319 56.260 56.048 -0.179 0.000 1.169 202 H CB 0.121 29.761 29.762 -0.204 0.000 1.417 202 H HN 0.636 nan 8.280 nan 0.000 0.567 203 Q N 0.307 119.958 119.800 -0.248 0.000 2.364 203 Q HA -0.105 4.235 4.340 0.001 0.000 0.209 203 Q C 0.331 176.274 176.000 -0.095 0.000 0.977 203 Q CA 1.273 56.711 55.803 -0.608 0.000 0.885 203 Q CB 0.135 28.281 28.738 -0.987 0.000 0.941 203 Q HN 0.140 nan 8.270 nan 0.000 0.464 204 D N 0.494 120.969 120.400 0.124 0.000 2.339 204 D HA 0.128 4.768 4.640 0.001 0.000 0.217 204 D C 0.588 176.964 176.300 0.127 0.000 1.050 204 D CA 0.340 54.500 54.000 0.266 0.000 0.856 204 D CB 0.480 41.522 40.800 0.404 0.000 0.922 204 D HN 0.317 nan 8.370 nan 0.000 0.518 205 L N 0.602 121.865 121.223 0.068 0.000 3.141 205 L HA 0.358 4.699 4.340 0.001 0.000 0.267 205 L C 0.461 177.338 176.870 0.011 0.000 1.281 205 L CA -0.423 54.442 54.840 0.042 0.000 1.037 205 L CB 0.572 42.670 42.059 0.065 0.000 1.407 205 L HN -0.184 nan 8.230 nan 0.000 0.566 206 A N 1.201 124.035 122.820 0.023 0.000 2.450 206 A HA 0.593 4.914 4.320 0.001 0.000 0.255 206 A C -0.168 177.405 177.584 -0.019 0.000 1.096 206 A CA 0.095 52.142 52.037 0.017 0.000 0.778 206 A CB 0.282 19.309 19.000 0.046 0.000 1.031 206 A HN 0.330 nan 8.150 nan 0.000 0.494 207 L N 1.067 122.278 121.223 -0.019 0.000 2.313 207 L HA 0.615 4.956 4.340 0.001 0.000 0.268 207 L C -0.016 176.864 176.870 0.015 0.000 1.010 207 L CA -0.711 54.039 54.840 -0.150 0.000 0.814 207 L CB 0.852 42.709 42.059 -0.338 0.000 1.304 207 L HN 0.831 nan 8.230 nan 0.000 0.441 208 F N 0.764 120.701 119.950 -0.021 0.000 2.914 208 F HA -0.234 4.294 4.527 0.002 0.000 0.304 208 F C 1.238 177.029 175.800 -0.015 0.000 0.712 208 F CA 1.063 59.051 58.000 -0.020 0.000 1.211 208 F CB -1.926 37.062 39.000 -0.019 0.000 1.515 208 F HN 0.803 nan 8.300 nan 0.000 0.350 209 G N -0.811 108.051 108.800 0.102 0.000 2.195 209 G HA2 -0.298 3.663 3.960 0.001 0.000 0.224 209 G HA3 -0.298 3.663 3.960 0.001 0.000 0.224 209 G C 0.141 175.080 174.900 0.064 0.000 0.990 209 G CA -0.109 45.033 45.100 0.070 0.000 0.639 209 G HN 0.608 nan 8.290 nan 0.000 0.514 210 N N 0.957 119.706 118.700 0.082 0.000 2.441 210 N HA 0.437 5.177 4.740 0.001 0.000 0.251 210 N C -0.271 175.244 175.510 0.009 0.000 1.242 210 N CA 1.173 54.254 53.050 0.051 0.000 0.898 210 N CB 0.520 39.043 38.487 0.061 0.000 1.100 210 N HN 0.157 nan 8.380 nan 0.000 0.443 211 T N 0.598 115.122 114.554 -0.051 0.000 2.809 211 T HA 0.103 4.454 4.350 0.001 0.000 0.284 211 T C -0.643 173.824 174.700 -0.387 0.000 0.992 211 T CA -0.501 61.516 62.100 -0.138 0.000 0.957 211 T CB 0.559 69.376 68.868 -0.085 0.000 0.942 211 T HN 0.458 nan 8.240 nan 0.000 0.439 212 H N 3.061 121.981 119.070 -0.250 0.000 2.803 212 H HA 0.170 4.727 4.556 0.002 0.000 0.330 212 H C -0.243 174.912 175.328 -0.290 0.000 1.057 212 H CA 0.147 56.062 56.048 -0.222 0.000 1.458 212 H CB 0.354 30.105 29.762 -0.020 0.000 1.470 212 H HN 0.509 nan 8.280 nan 0.000 0.560 213 H N 3.674 122.419 119.070 -0.542 0.000 2.673 213 H HA 0.147 4.703 4.556 0.001 0.000 0.293 213 H C -0.053 174.924 175.328 -0.584 0.000 1.065 213 H CA -0.557 55.263 56.048 -0.379 0.000 1.236 213 H CB 0.940 30.608 29.762 -0.156 0.000 1.389 213 H HN 0.533 nan 8.280 nan 0.000 0.481 214 S N 3.394 118.893 115.700 -0.335 0.000 2.549 214 S HA -0.020 4.451 4.470 0.001 0.000 0.286 214 S C 1.645 176.110 174.600 -0.225 0.000 1.314 214 S CA -0.612 57.451 58.200 -0.228 0.000 1.062 214 S CB 0.270 63.377 63.200 -0.155 0.000 0.865 214 S HN 0.495 nan 8.310 nan 0.000 0.498 215 L N 4.703 125.820 121.223 -0.177 0.000 2.013 215 L HA -0.121 4.220 4.340 0.001 0.000 0.212 215 L C 1.696 178.506 176.870 -0.099 0.000 1.073 215 L CA 2.019 56.791 54.840 -0.112 0.000 0.753 215 L CB -1.374 40.615 42.059 -0.117 0.000 0.890 215 L HN 0.685 nan 8.230 nan 0.000 0.432 216 N N -0.585 117.956 118.700 -0.265 0.000 2.515 216 N HA -0.091 4.650 4.740 0.001 0.000 0.185 216 N C 1.677 177.066 175.510 -0.203 0.000 1.109 216 N CA 1.226 54.150 53.050 -0.210 0.000 0.903 216 N CB -0.127 38.247 38.487 -0.189 0.000 0.969 216 N HN 0.538 nan 8.380 nan 0.000 0.450 217 T N -1.904 112.488 114.554 -0.271 0.000 3.035 217 T HA 0.071 4.422 4.350 0.001 0.000 0.268 217 T C 1.901 176.540 174.700 -0.100 0.000 1.109 217 T CA 0.390 62.418 62.100 -0.120 0.000 1.119 217 T CB -0.211 68.611 68.868 -0.076 0.000 0.900 217 T HN 0.094 nan 8.240 nan 0.000 0.503 218 L N 0.326 121.483 121.223 -0.110 0.000 2.156 218 L HA 0.242 4.583 4.340 0.001 0.000 0.208 218 L C 0.769 177.474 176.870 -0.275 0.000 1.095 218 L CA 0.769 55.534 54.840 -0.126 0.000 0.770 218 L CB -0.101 41.961 42.059 0.004 0.000 0.914 218 L HN 0.363 nan 8.230 nan 0.000 0.439 219 D N -1.612 118.523 120.400 -0.443 0.000 2.871 219 D HA 0.203 4.843 4.640 0.001 0.000 0.209 219 D C 0.175 176.187 176.300 -0.481 0.000 1.292 219 D CA 0.054 53.652 54.000 -0.670 0.000 0.869 219 D CB 1.883 41.736 40.800 -1.578 0.000 1.663 219 D HN -0.070 nan 8.370 nan 0.000 0.557 220 A N 2.303 124.961 122.820 -0.271 0.000 2.125 220 A HA -0.105 4.216 4.320 0.001 0.000 0.219 220 A C 1.797 179.310 177.584 -0.118 0.000 1.156 220 A CA 1.945 53.894 52.037 -0.146 0.000 0.671 220 A CB -0.232 18.713 19.000 -0.091 0.000 0.794 220 A HN 0.529 nan 8.150 nan 0.000 0.459 221 S N -2.021 113.589 115.700 -0.150 0.000 2.528 221 S HA 0.004 4.474 4.470 0.001 0.000 0.219 221 S C 1.600 176.252 174.600 0.087 0.000 0.985 221 S CA 0.288 58.493 58.200 0.008 0.000 0.914 221 S CB -0.552 62.699 63.200 0.085 0.000 0.776 221 S HN 0.473 nan 8.310 nan 0.000 0.526 222 Y N 3.429 123.604 120.300 -0.208 0.000 2.314 222 Y HA 0.066 4.617 4.550 0.001 0.000 0.293 222 Y C 2.326 177.753 175.900 -0.789 0.000 1.129 222 Y CA 0.569 58.285 58.100 -0.640 0.000 1.201 222 Y CB -0.729 37.469 38.460 -0.437 0.000 0.999 222 Y HN 0.540 nan 8.280 nan 0.000 0.541 223 K N -0.301 119.970 120.400 -0.215 0.000 2.280 223 K HA -0.165 4.155 4.320 0.001 0.000 0.202 223 K C 0.935 177.427 176.600 -0.180 0.000 1.047 223 K CA 1.718 57.900 56.287 -0.175 0.000 0.942 223 K CB -0.263 32.210 32.500 -0.046 0.000 0.739 223 K HN 0.064 nan 8.250 nan 0.000 0.457 224 D N 0.814 121.134 120.400 -0.134 0.000 2.218 224 D HA -0.140 4.500 4.640 0.001 0.000 0.204 224 D C 1.051 177.377 176.300 0.042 0.000 0.976 224 D CA 1.152 55.156 54.000 0.008 0.000 0.853 224 D CB -0.017 40.876 40.800 0.155 0.000 0.939 224 D HN 0.659 nan 8.370 nan 0.000 0.481 225 F N -2.644 117.270 119.950 -0.061 0.000 2.899 225 F HA 0.420 4.948 4.527 0.001 0.000 0.337 225 F C -0.276 175.440 175.800 -0.140 0.000 1.129 225 F CA -0.631 57.297 58.000 -0.121 0.000 1.128 225 F CB 0.162 39.106 39.000 -0.093 0.000 1.154 225 F HN -0.404 nan 8.300 nan 0.000 0.531 226 T N 4.123 118.405 114.554 -0.453 0.000 2.848 226 T HA 0.668 5.019 4.350 0.001 0.000 0.285 226 T C -0.443 174.148 174.700 -0.180 0.000 0.995 226 T CA -0.495 61.409 62.100 -0.327 0.000 0.970 226 T CB 2.278 70.861 68.868 -0.475 0.000 0.976 226 T HN 0.361 nan 8.240 nan 0.000 0.441 227 I N 0.348 120.869 120.570 -0.083 0.000 2.797 227 I HA 0.727 4.897 4.170 0.001 0.000 0.307 227 I C -1.183 174.933 176.117 -0.003 0.000 1.033 227 I CA -1.316 59.973 61.300 -0.020 0.000 1.071 227 I CB 1.405 39.434 38.000 0.049 0.000 1.255 227 I HN 0.334 nan 8.210 nan 0.000 0.445 228 I N 5.521 126.106 120.570 0.024 0.000 2.378 228 I HA 0.463 4.634 4.170 0.001 0.000 0.291 228 I C -0.435 175.696 176.117 0.024 0.000 0.992 228 I CA -0.627 60.696 61.300 0.039 0.000 1.154 228 I CB 1.409 39.470 38.000 0.101 0.000 1.315 228 I HN 0.569 nan 8.210 nan 0.000 0.448 229 L N 4.968 126.184 121.223 -0.011 0.000 2.322 229 L HA 0.674 5.015 4.340 0.001 0.000 0.281 229 L C 0.270 177.033 176.870 -0.178 0.000 1.014 229 L CA -0.122 54.668 54.840 -0.084 0.000 0.815 229 L CB 1.890 43.928 42.059 -0.035 0.000 1.247 229 L HN 0.683 nan 8.230 nan 0.000 0.421 230 S N 1.191 116.617 115.700 -0.457 0.000 2.843 230 S HA 0.804 5.275 4.470 0.001 0.000 0.301 230 S C -1.393 172.600 174.600 -1.012 0.000 1.206 230 S CA -0.344 57.511 58.200 -0.574 0.000 0.875 230 S CB 2.080 65.082 63.200 -0.329 0.000 1.248 230 S HN 0.641 nan 8.310 nan 0.000 0.555 231 S N -1.308 114.003 115.700 -0.649 0.000 2.627 231 S HA 0.623 5.093 4.470 0.001 0.000 0.268 231 S C -0.246 174.448 174.600 0.157 0.000 1.130 231 S CA 0.258 58.279 58.200 -0.298 0.000 0.819 231 S CB 0.652 63.734 63.200 -0.197 0.000 1.100 231 S HN 1.389 nan 8.310 nan 0.000 0.465 232 A N 0.803 123.690 122.820 0.112 0.000 2.238 232 A HA 0.178 4.498 4.320 0.001 0.000 0.210 232 A C 1.896 179.508 177.584 0.048 0.000 1.179 232 A CA 1.493 53.518 52.037 -0.020 0.000 0.827 232 A CB -1.028 17.617 19.000 -0.591 0.000 0.856 232 A HN 1.166 nan 8.150 nan 0.000 0.488 233 T N -2.057 112.492 114.554 -0.009 0.000 2.777 233 T HA -0.097 4.253 4.350 0.001 0.000 0.266 233 T C 1.866 176.578 174.700 0.020 0.000 1.040 233 T CA 1.265 63.361 62.100 -0.007 0.000 1.141 233 T CB -0.174 68.676 68.868 -0.031 0.000 0.868 233 T HN 0.195 nan 8.240 nan 0.000 0.444 234 K N 1.011 121.391 120.400 -0.034 0.000 2.057 234 K HA 0.018 4.339 4.320 0.001 0.000 0.206 234 K C 2.619 179.273 176.600 0.089 0.000 1.050 234 K CA 1.511 57.789 56.287 -0.015 0.000 0.935 234 K CB -1.056 31.277 32.500 -0.278 0.000 0.715 234 K HN 0.469 nan 8.250 nan 0.000 0.439 235 T N 0.461 115.008 114.554 -0.012 0.000 2.746 235 T HA -0.100 4.251 4.350 0.001 0.000 0.267 235 T C 1.199 175.746 174.700 -0.254 0.000 1.039 235 T CA 1.301 63.292 62.100 -0.180 0.000 1.142 235 T CB -0.141 68.484 68.868 -0.405 0.000 0.866 235 T HN 0.085 nan 8.240 nan 0.000 0.444 236 F N 0.356 120.388 119.950 0.137 0.000 2.688 236 F HA 0.420 4.948 4.527 0.001 0.000 0.310 236 F C 0.812 176.544 175.800 -0.113 0.000 1.098 236 F CA -0.948 57.026 58.000 -0.043 0.000 1.228 236 F CB -0.256 38.608 39.000 -0.227 0.000 1.042 236 F HN -0.024 nan 8.300 nan 0.000 0.557 237 N N 1.696 120.486 118.700 0.150 0.000 2.756 237 N HA -0.218 4.523 4.740 0.001 0.000 0.248 237 N C -0.126 175.398 175.510 0.023 0.000 1.062 237 N CA 0.859 53.973 53.050 0.107 0.000 0.696 237 N CB -1.331 37.241 38.487 0.142 0.000 0.946 237 N HN 0.555 nan 8.380 nan 0.000 0.548 238 I N -3.930 116.644 120.570 0.007 0.000 3.424 238 I HA 0.539 4.710 4.170 0.001 0.000 0.339 238 I C 1.421 177.515 176.117 -0.039 0.000 1.549 238 I CA -0.212 61.061 61.300 -0.045 0.000 1.049 238 I CB 0.291 38.234 38.000 -0.096 0.000 1.439 238 I HN 0.121 nan 8.210 nan 0.000 0.500 239 A N 1.728 124.541 122.820 -0.012 0.000 1.978 239 A HA -0.061 4.260 4.320 0.001 0.000 0.220 239 A C 2.221 179.792 177.584 -0.022 0.000 1.170 239 A CA 1.985 54.016 52.037 -0.011 0.000 0.636 239 A CB -1.035 17.972 19.000 0.011 0.000 0.810 239 A HN 0.635 nan 8.150 nan 0.000 0.448 240 G N -0.921 107.862 108.800 -0.029 0.000 2.598 240 G HA2 -0.038 3.922 3.960 0.001 0.000 0.215 240 G HA3 -0.038 3.922 3.960 0.001 0.000 0.215 240 G C 1.462 176.334 174.900 -0.048 0.000 1.131 240 G CA 1.619 46.699 45.100 -0.032 0.000 0.785 240 G HN 0.708 nan 8.290 nan 0.000 0.539 241 T N -2.180 112.334 114.554 -0.066 0.000 3.081 241 T HA 0.139 4.490 4.350 0.001 0.000 0.255 241 T C 1.022 175.674 174.700 -0.080 0.000 1.113 241 T CA 0.284 62.327 62.100 -0.095 0.000 1.082 241 T CB 0.030 68.818 68.868 -0.133 0.000 0.939 241 T HN 0.068 nan 8.240 nan 0.000 0.506 242 K N 1.367 121.739 120.400 -0.048 0.000 3.393 242 K HA -0.143 4.177 4.320 0.001 0.000 0.272 242 K C -0.702 175.895 176.600 -0.005 0.000 1.004 242 K CA 0.498 56.773 56.287 -0.020 0.000 0.764 242 K CB -2.177 30.314 32.500 -0.016 0.000 1.373 242 K HN 0.677 nan 8.250 nan 0.000 0.458 243 N N 0.000 118.697 118.700 -0.004 0.000 2.264 243 N HA 0.555 5.296 4.740 0.001 0.000 0.288 243 N C -1.187 174.377 175.510 0.089 0.000 1.094 243 N CA 0.229 53.308 53.050 0.048 0.000 0.817 243 N CB 1.696 40.173 38.487 -0.016 0.000 1.604 243 N HN 0.221 nan 8.380 nan 0.000 0.473 244 S N 0.486 116.297 115.700 0.186 0.000 2.727 244 S HA 0.826 5.297 4.470 0.001 0.000 0.278 244 S C -1.547 173.222 174.600 0.282 0.000 1.186 244 S CA -0.887 57.389 58.200 0.127 0.000 0.836 244 S CB 0.819 63.996 63.200 -0.037 0.000 1.186 244 S HN 0.509 nan 8.310 nan 0.000 0.499 245 F N -1.276 118.720 119.950 0.076 0.000 2.631 245 F HA 0.965 5.492 4.527 0.001 0.000 0.308 245 F C -0.554 175.194 175.800 -0.087 0.000 1.097 245 F CA -1.145 56.804 58.000 -0.085 0.000 0.952 245 F CB 1.298 40.154 39.000 -0.240 0.000 1.307 245 F HN 0.900 nan 8.300 nan 0.000 0.450 246 A N 2.986 125.797 122.820 -0.015 0.000 2.318 246 A HA 0.824 5.144 4.320 0.001 0.000 0.324 246 A C -0.981 176.569 177.584 -0.055 0.000 1.170 246 A CA -0.784 51.182 52.037 -0.117 0.000 0.810 246 A CB 0.691 19.438 19.000 -0.423 0.000 1.198 246 A HN 0.778 nan 8.150 nan 0.000 0.484 247 I N 3.199 123.791 120.570 0.036 0.000 2.330 247 I HA 0.357 4.528 4.170 0.001 0.000 0.289 247 I C -0.820 175.302 176.117 0.008 0.000 1.001 247 I CA -0.012 61.319 61.300 0.052 0.000 1.193 247 I CB 1.000 39.124 38.000 0.206 0.000 1.345 247 I HN 0.471 nan 8.210 nan 0.000 0.461 248 I N 6.354 126.895 120.570 -0.047 0.000 2.521 248 I HA 0.218 4.389 4.170 0.001 0.000 0.277 248 I C 0.709 176.813 176.117 -0.022 0.000 1.054 248 I CA -0.269 61.008 61.300 -0.039 0.000 1.117 248 I CB 1.542 39.501 38.000 -0.070 0.000 1.217 248 I HN 0.650 nan 8.210 nan 0.000 0.469 249 Q N 2.292 122.090 119.800 -0.003 0.000 2.245 249 Q HA 0.015 4.356 4.340 0.001 0.000 0.201 249 Q C 1.004 176.996 176.000 -0.013 0.000 0.955 249 Q CA 0.618 56.413 55.803 -0.013 0.000 0.870 249 Q CB 0.220 28.962 28.738 0.007 0.000 0.945 249 Q HN 0.558 nan 8.270 nan 0.000 0.461 250 N N 1.328 120.018 118.700 -0.017 0.000 2.431 250 N HA -0.081 4.660 4.740 0.001 0.000 0.265 250 N C 0.487 176.001 175.510 0.007 0.000 1.184 250 N CA 0.130 53.171 53.050 -0.014 0.000 0.943 250 N CB 1.248 39.714 38.487 -0.036 0.000 1.080 250 N HN 0.129 nan 8.380 nan 0.000 0.477 251 E N 2.841 123.049 120.200 0.013 0.000 2.085 251 E HA -0.161 4.190 4.350 0.001 0.000 0.194 251 E C 1.215 177.847 176.600 0.054 0.000 0.994 251 E CA 1.688 58.106 56.400 0.030 0.000 0.801 251 E CB 0.101 29.814 29.700 0.022 0.000 0.743 251 E HN 0.606 nan 8.360 nan 0.000 0.453 252 S N -0.016 115.710 115.700 0.044 0.000 2.355 252 S HA -0.073 4.397 4.470 0.001 0.000 0.222 252 S C 1.904 176.567 174.600 0.105 0.000 1.031 252 S CA 1.081 59.318 58.200 0.061 0.000 0.993 252 S CB -0.316 62.905 63.200 0.036 0.000 0.859 252 S HN 0.262 nan 8.310 nan 0.000 0.453 253 L N 1.039 122.299 121.223 0.062 0.000 2.042 253 L HA -0.150 4.191 4.340 0.001 0.000 0.210 253 L C 2.755 179.823 176.870 0.330 0.000 1.076 253 L CA 1.434 56.336 54.840 0.103 0.000 0.749 253 L CB -0.451 41.519 42.059 -0.148 0.000 0.893 253 L HN 0.267 nan 8.230 nan 0.000 0.432 254 R N 0.262 120.876 120.500 0.191 0.000 2.073 254 R HA -0.155 4.186 4.340 0.001 0.000 0.234 254 R C 2.492 178.945 176.300 0.254 0.000 1.134 254 R CA 1.396 57.612 56.100 0.193 0.000 0.952 254 R CB -0.052 30.301 30.300 0.088 0.000 0.850 254 R HN 0.232 nan 8.270 nan 0.000 0.433 255 R N 0.193 120.814 120.500 0.201 0.000 2.096 255 R HA -0.089 4.252 4.340 0.001 0.000 0.235 255 R C 2.310 178.758 176.300 0.245 0.000 1.127 255 R CA 1.730 57.947 56.100 0.195 0.000 0.968 255 R CB -0.067 30.313 30.300 0.134 0.000 0.861 255 R HN 0.208 nan 8.270 nan 0.000 0.440 256 K N -0.228 120.335 120.400 0.271 0.000 2.057 256 K HA -0.157 4.164 4.320 0.001 0.000 0.207 256 K C 1.877 178.632 176.600 0.258 0.000 1.049 256 K CA 1.399 57.843 56.287 0.262 0.000 0.931 256 K CB -0.229 32.480 32.500 0.348 0.000 0.714 256 K HN 0.098 nan 8.250 nan 0.000 0.440 257 F N 2.468 122.522 119.950 0.173 0.000 2.102 257 F HA -0.243 4.285 4.527 0.001 0.000 0.298 257 F C 2.372 178.215 175.800 0.072 0.000 1.105 257 F CA 1.530 59.544 58.000 0.023 0.000 1.239 257 F CB 0.030 39.094 39.000 0.106 0.000 0.991 257 F HN 0.033 nan 8.300 nan 0.000 0.474 258 Q N -1.166 118.886 119.800 0.420 0.000 2.124 258 Q HA -0.264 4.076 4.340 0.001 0.000 0.202 258 Q C 2.007 178.099 176.000 0.154 0.000 0.977 258 Q CA 1.962 57.939 55.803 0.290 0.000 0.850 258 Q CB -0.555 28.332 28.738 0.248 0.000 0.901 258 Q HN 0.649 nan 8.270 nan 0.000 0.429 259 Y N 1.147 121.476 120.300 0.050 0.000 2.114 259 Y HA -0.293 4.259 4.550 0.002 0.000 0.284 259 Y C 2.506 178.375 175.900 -0.051 0.000 1.143 259 Y CA 1.842 59.943 58.100 0.002 0.000 1.135 259 Y CB 0.082 38.551 38.460 0.016 0.000 0.980 259 Y HN -0.082 nan 8.280 nan 0.000 0.499 260 R N 0.888 121.463 120.500 0.125 0.000 2.092 260 R HA -0.162 4.179 4.340 0.001 0.000 0.231 260 R C 2.380 178.588 176.300 -0.154 0.000 1.119 260 R CA 1.972 58.053 56.100 -0.033 0.000 0.970 260 R CB -0.784 29.438 30.300 -0.129 0.000 0.864 260 R HN 0.604 nan 8.270 nan 0.000 0.440 261 Q N -0.466 119.221 119.800 -0.187 0.000 2.050 261 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 261 Q C 1.764 177.742 176.000 -0.037 0.000 0.980 261 Q CA 1.779 57.511 55.803 -0.119 0.000 0.840 261 Q CB -0.206 28.531 28.738 -0.002 0.000 0.898 261 Q HN 0.348 nan 8.270 nan 0.000 0.424 262 L N 0.471 121.626 121.223 -0.114 0.000 2.093 262 L HA -0.014 4.326 4.340 0.001 0.000 0.208 262 L C 2.201 178.932 176.870 -0.232 0.000 1.085 262 L CA 2.035 56.719 54.840 -0.260 0.000 0.755 262 L CB -0.893 40.962 42.059 -0.339 0.000 0.904 262 L HN 0.265 nan 8.230 nan 0.000 0.435 263 A N -0.472 122.195 122.820 -0.254 0.000 1.940 263 A HA -0.204 4.117 4.320 0.001 0.000 0.219 263 A C 1.894 179.421 177.584 -0.094 0.000 1.176 263 A CA 1.906 53.820 52.037 -0.205 0.000 0.631 263 A CB -0.672 18.209 19.000 -0.198 0.000 0.814 263 A HN 0.589 nan 8.150 nan 0.000 0.446 264 N N -0.253 118.409 118.700 -0.064 0.000 2.398 264 N HA -0.011 4.730 4.740 0.001 0.000 0.188 264 N C -0.310 175.222 175.510 0.037 0.000 1.122 264 N CA 0.545 53.583 53.050 -0.020 0.000 0.866 264 N CB -0.489 37.977 38.487 -0.034 0.000 0.970 264 N HN 0.584 nan 8.380 nan 0.000 0.462 265 N N 0.186 118.937 118.700 0.085 0.000 2.740 265 N HA -0.207 4.534 4.740 0.001 0.000 0.248 265 N C -0.421 175.238 175.510 0.249 0.000 1.062 265 N CA 0.321 53.528 53.050 0.261 0.000 0.704 265 N CB -1.027 37.567 38.487 0.178 0.000 0.968 265 N HN 0.390 nan 8.380 nan 0.000 0.547 266 Q N -0.436 119.507 119.800 0.238 0.000 2.189 266 Q HA 0.051 4.392 4.340 0.001 0.000 0.221 266 Q C 1.043 177.179 176.000 0.226 0.000 0.848 266 Q CA -0.189 55.709 55.803 0.157 0.000 1.007 266 Q CB 0.239 29.027 28.738 0.083 0.000 1.116 266 Q HN 0.636 nan 8.270 nan 0.000 0.481 267 H N -1.384 117.763 119.070 0.127 0.000 2.551 267 H HA 0.208 4.765 4.556 0.002 0.000 0.266 267 H C -0.269 175.228 175.328 0.282 0.000 0.964 267 H CA 0.099 56.270 56.048 0.206 0.000 1.180 267 H CB 0.371 30.233 29.762 0.167 0.000 1.408 267 H HN 0.171 nan 8.280 nan 0.000 0.563 268 E N 1.366 121.458 120.200 -0.179 0.000 2.202 268 E HA 0.489 4.840 4.350 0.001 0.000 0.272 268 E C -0.432 176.204 176.600 0.060 0.000 0.951 268 E CA -1.143 55.205 56.400 -0.086 0.000 0.813 268 E CB 3.210 32.763 29.700 -0.245 0.000 1.151 268 E HN 0.171 nan 8.360 nan 0.000 0.398 269 V N -0.970 119.001 119.914 0.094 0.000 3.102 269 V HA 0.643 4.764 4.120 0.001 0.000 0.312 269 V C -2.762 173.316 176.094 -0.026 0.000 1.135 269 V CA -2.683 59.665 62.300 0.080 0.000 1.022 269 V CB 1.474 33.407 31.823 0.184 0.000 1.056 269 V HN 0.469 nan 8.190 nan 0.000 0.436 270 P HA 0.324 nan 4.420 nan 0.000 0.271 270 P C 0.815 177.995 177.300 -0.200 0.000 1.218 270 P CA 0.058 63.090 63.100 -0.114 0.000 0.780 270 P CB 0.655 32.289 31.700 -0.110 0.000 0.901 271 T N 0.708 115.105 114.554 -0.262 0.000 2.833 271 T HA -0.126 4.225 4.350 0.001 0.000 0.269 271 T C 1.685 176.014 174.700 -0.619 0.000 1.054 271 T CA 0.997 62.854 62.100 -0.405 0.000 1.135 271 T CB -0.411 68.244 68.868 -0.355 0.000 0.869 271 T HN 0.206 nan 8.240 nan 0.000 0.466 272 V N 1.443 120.929 119.914 -0.713 0.000 2.490 272 V HA -0.076 4.045 4.120 0.001 0.000 0.250 272 V C 2.496 178.360 176.094 -0.383 0.000 1.061 272 V CA 2.157 64.061 62.300 -0.660 0.000 1.064 272 V CB -0.944 30.594 31.823 -0.475 0.000 0.670 272 V HN 0.589 nan 8.190 nan 0.000 0.461 273 G N -1.042 107.587 108.800 -0.286 0.000 2.403 273 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 273 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 273 G C 1.534 176.288 174.900 -0.242 0.000 1.154 273 G CA 0.983 45.957 45.100 -0.209 0.000 0.784 273 G HN 0.485 nan 8.290 nan 0.000 0.538 274 M N 0.056 119.493 119.600 -0.270 0.000 2.065 274 M HA 0.021 4.502 4.480 0.001 0.000 0.259 274 M C 2.555 178.677 176.300 -0.297 0.000 1.069 274 M CA 1.384 56.501 55.300 -0.305 0.000 1.110 274 M CB -0.431 31.999 32.600 -0.283 0.000 1.328 274 M HN 0.158 nan 8.290 nan 0.000 0.405 275 I N 0.116 120.499 120.570 -0.312 0.000 2.179 275 I HA -0.255 3.915 4.170 0.001 0.000 0.242 275 I C 2.740 178.716 176.117 -0.235 0.000 1.088 275 I CA 1.295 62.440 61.300 -0.259 0.000 1.357 275 I CB -0.566 37.252 38.000 -0.303 0.000 1.051 275 I HN 0.277 nan 8.210 nan 0.000 0.409 276 A N 0.092 122.755 122.820 -0.261 0.000 1.898 276 A HA -0.181 4.139 4.320 0.001 0.000 0.216 276 A C 2.377 179.767 177.584 -0.323 0.000 1.181 276 A CA 2.310 54.192 52.037 -0.259 0.000 0.620 276 A CB -1.011 17.849 19.000 -0.233 0.000 0.819 276 A HN 0.362 nan 8.150 nan 0.000 0.442 277 T N -0.544 113.810 114.554 -0.333 0.000 2.708 277 T HA -0.183 4.167 4.350 0.001 0.000 0.266 277 T C 2.106 176.524 174.700 -0.470 0.000 1.037 277 T CA 1.623 63.451 62.100 -0.453 0.000 1.146 277 T CB -0.240 68.434 68.868 -0.322 0.000 0.865 277 T HN 0.650 nan 8.240 nan 0.000 0.435 278 Q N 0.520 120.145 119.800 -0.292 0.000 2.061 278 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 278 Q C 2.473 178.373 176.000 -0.166 0.000 0.984 278 Q CA 1.641 57.337 55.803 -0.179 0.000 0.846 278 Q CB -0.300 28.362 28.738 -0.127 0.000 0.902 278 Q HN 0.535 nan 8.270 nan 0.000 0.421 279 A N 0.651 123.373 122.820 -0.164 0.000 1.902 279 A HA -0.105 4.216 4.320 0.001 0.000 0.217 279 A C 2.273 179.729 177.584 -0.213 0.000 1.181 279 A CA 1.636 53.641 52.037 -0.053 0.000 0.623 279 A CB -0.954 18.004 19.000 -0.070 0.000 0.818 279 A HN 0.571 nan 8.150 nan 0.000 0.443 280 A N -0.854 121.658 122.820 -0.512 0.000 1.883 280 A HA -0.027 4.294 4.320 0.001 0.000 0.217 280 A C 1.891 178.939 177.584 -0.894 0.000 1.186 280 A CA 1.731 53.166 52.037 -1.004 0.000 0.624 280 A CB -0.722 17.569 19.000 -1.182 0.000 0.822 280 A HN 0.448 nan 8.150 nan 0.000 0.444 281 F N -0.023 119.568 119.950 -0.599 0.000 2.367 281 F HA -0.020 4.508 4.527 0.002 0.000 0.298 281 F C 2.611 178.323 175.800 -0.145 0.000 1.094 281 F CA 0.931 58.641 58.000 -0.483 0.000 1.409 281 F CB -0.865 37.923 39.000 -0.353 0.000 1.064 281 F HN 0.336 nan 8.300 nan 0.000 0.528 282 Q N -1.758 118.011 119.800 -0.051 0.000 2.172 282 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 282 Q C 1.099 176.877 176.000 -0.370 0.000 0.964 282 Q CA 1.389 57.042 55.803 -0.251 0.000 0.855 282 Q CB -0.025 28.420 28.738 -0.489 0.000 0.918 282 Q HN 0.445 nan 8.270 nan 0.000 0.444 283 Y N -2.610 117.687 120.300 -0.006 0.000 2.432 283 Y HA 0.273 4.823 4.550 0.001 0.000 0.252 283 Y C 1.902 177.833 175.900 0.051 0.000 1.097 283 Y CA 0.084 58.199 58.100 0.025 0.000 1.250 283 Y CB 0.461 38.906 38.460 -0.027 0.000 1.245 283 Y HN 0.046 nan 8.280 nan 0.000 0.522 284 G N -0.077 108.752 108.800 0.048 0.000 2.712 284 G HA2 -0.159 3.802 3.960 0.001 0.000 0.212 284 G HA3 -0.159 3.802 3.960 0.001 0.000 0.212 284 G C 1.624 176.878 174.900 0.590 0.000 1.142 284 G CA 0.532 45.659 45.100 0.045 0.000 0.789 284 G HN 0.132 nan 8.290 nan 0.000 0.535 285 K N 1.700 122.462 120.400 0.603 0.000 2.020 285 K HA -0.076 4.245 4.320 0.001 0.000 0.212 285 K C -0.078 176.788 176.600 0.445 0.000 1.050 285 K CA 1.551 58.205 56.287 0.610 0.000 0.929 285 K CB -1.032 31.730 32.500 0.436 0.000 0.714 285 K HN 0.235 nan 8.250 nan 0.000 0.443 286 P HA -0.101 nan 4.420 nan 0.000 0.217 286 P C 0.789 178.319 177.300 0.384 0.000 1.150 286 P CA 1.117 64.453 63.100 0.393 0.000 0.832 286 P CB -0.206 31.782 31.700 0.480 0.000 0.787 287 W N 0.430 121.742 121.300 0.020 0.000 2.358 287 W HA -0.148 4.513 4.660 0.003 0.000 0.303 287 W C 1.943 178.497 176.519 0.058 0.000 1.208 287 W CA 0.851 57.972 57.345 -0.372 0.000 1.274 287 W CB -0.909 28.206 29.460 -0.574 0.000 1.138 287 W HN -0.174 nan 8.180 nan 0.000 0.515 288 L N 1.393 122.900 121.223 0.473 0.000 2.012 288 L HA -0.206 4.134 4.340 0.001 0.000 0.210 288 L C 2.220 179.065 176.870 -0.042 0.000 1.073 288 L CA 2.204 57.180 54.840 0.227 0.000 0.748 288 L CB -1.131 41.175 42.059 0.413 0.000 0.891 288 L HN -0.092 nan 8.230 nan 0.000 0.431 289 E N -0.112 120.111 120.200 0.039 0.000 2.110 289 E HA -0.274 4.076 4.350 0.001 0.000 0.193 289 E C 2.121 178.618 176.600 -0.171 0.000 0.988 289 E CA 1.469 57.845 56.400 -0.041 0.000 0.804 289 E CB -0.172 29.547 29.700 0.032 0.000 0.745 289 E HN 0.731 nan 8.360 nan 0.000 0.458 290 E N 0.421 120.499 120.200 -0.203 0.000 2.072 290 E HA -0.153 4.198 4.350 0.001 0.000 0.191 290 E C 2.189 178.251 176.600 -0.896 0.000 0.985 290 E CA 0.506 56.677 56.400 -0.382 0.000 0.801 290 E CB -0.081 29.544 29.700 -0.125 0.000 0.750 290 E HN 0.095 nan 8.360 nan 0.000 0.452 291 L N 1.604 122.158 121.223 -1.114 0.000 2.013 291 L HA -0.240 4.101 4.340 0.001 0.000 0.212 291 L C 1.990 178.441 176.870 -0.699 0.000 1.073 291 L CA 2.011 56.092 54.840 -1.265 0.000 0.753 291 L CB -0.312 41.117 42.059 -1.050 0.000 0.890 291 L HN -0.003 nan 8.230 nan 0.000 0.432 292 K N -0.927 119.202 120.400 -0.452 0.000 2.063 292 K HA -0.183 4.138 4.320 0.001 0.000 0.208 292 K C 2.019 178.401 176.600 -0.363 0.000 1.048 292 K CA 2.015 58.107 56.287 -0.326 0.000 0.928 292 K CB -0.595 31.762 32.500 -0.238 0.000 0.713 292 K HN 0.709 nan 8.250 nan 0.000 0.442 293 T N -1.081 113.254 114.554 -0.365 0.000 2.867 293 T HA -0.074 4.277 4.350 0.001 0.000 0.268 293 T C 2.070 176.589 174.700 -0.302 0.000 1.057 293 T CA 1.027 62.947 62.100 -0.301 0.000 1.136 293 T CB -0.438 68.290 68.868 -0.234 0.000 0.874 293 T HN -0.077 nan 8.240 nan 0.000 0.466 294 V N 1.687 121.340 119.914 -0.435 0.000 2.307 294 V HA -0.066 4.055 4.120 0.001 0.000 0.245 294 V C 2.769 178.752 176.094 -0.184 0.000 1.045 294 V CA 1.166 63.254 62.300 -0.353 0.000 1.024 294 V CB -0.574 30.873 31.823 -0.626 0.000 0.651 294 V HN 0.437 nan 8.190 nan 0.000 0.449 295 I N 0.181 120.629 120.570 -0.204 0.000 2.226 295 I HA -0.209 3.962 4.170 0.001 0.000 0.245 295 I C 2.493 178.554 176.117 -0.092 0.000 1.100 295 I CA 1.571 62.827 61.300 -0.073 0.000 1.374 295 I CB -1.301 36.671 38.000 -0.046 0.000 1.057 295 I HN 0.447 nan 8.210 nan 0.000 0.413 296 E N 0.802 120.848 120.200 -0.255 0.000 2.058 296 E HA -0.181 4.170 4.350 0.001 0.000 0.194 296 E C 2.330 178.950 176.600 0.034 0.000 0.997 296 E CA 1.359 57.559 56.400 -0.334 0.000 0.801 296 E CB -0.432 28.871 29.700 -0.663 0.000 0.746 296 E HN 0.576 nan 8.360 nan 0.000 0.450 297 G N 0.860 109.650 108.800 -0.016 0.000 2.418 297 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 297 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 297 G C 1.254 176.194 174.900 0.066 0.000 1.158 297 G CA 1.010 46.132 45.100 0.037 0.000 0.771 297 G HN 0.215 nan 8.290 nan 0.000 0.545 298 N N 0.035 118.771 118.700 0.059 0.000 2.120 298 N HA -0.034 4.707 4.740 0.001 0.000 0.188 298 N C 2.186 177.757 175.510 0.103 0.000 1.024 298 N CA 0.677 53.777 53.050 0.083 0.000 0.852 298 N CB -0.118 38.426 38.487 0.094 0.000 1.003 298 N HN 0.287 nan 8.380 nan 0.000 0.424 299 I N 1.348 122.001 120.570 0.138 0.000 2.179 299 I HA -0.238 3.932 4.170 0.001 0.000 0.242 299 I C 2.124 178.326 176.117 0.142 0.000 1.088 299 I CA 0.970 62.374 61.300 0.173 0.000 1.357 299 I CB -0.071 38.107 38.000 0.297 0.000 1.051 299 I HN 0.044 nan 8.210 nan 0.000 0.409 300 K N 0.384 120.887 120.400 0.172 0.000 2.103 300 K HA -0.183 4.138 4.320 0.001 0.000 0.207 300 K C 2.048 178.681 176.600 0.056 0.000 1.048 300 K CA 1.337 57.681 56.287 0.095 0.000 0.930 300 K CB -0.820 31.748 32.500 0.114 0.000 0.716 300 K HN 0.204 nan 8.250 nan 0.000 0.444 301 L N 0.841 122.102 121.223 0.064 0.000 2.046 301 L HA -0.138 4.203 4.340 0.001 0.000 0.208 301 L C 2.115 179.008 176.870 0.038 0.000 1.077 301 L CA 1.311 56.180 54.840 0.047 0.000 0.747 301 L CB -0.404 41.687 42.059 0.054 0.000 0.896 301 L HN -0.138 nan 8.230 nan 0.000 0.432 302 V N -0.130 119.812 119.914 0.047 0.000 2.295 302 V HA -0.326 3.794 4.120 0.001 0.000 0.246 302 V C 2.484 178.581 176.094 0.006 0.000 1.049 302 V CA 2.287 64.607 62.300 0.032 0.000 1.024 302 V CB -0.508 31.344 31.823 0.047 0.000 0.648 302 V HN 0.426 nan 8.190 nan 0.000 0.447 303 I N -0.286 120.287 120.570 0.004 0.000 2.179 303 I HA -0.290 3.881 4.170 0.001 0.000 0.242 303 I C 2.593 178.696 176.117 -0.025 0.000 1.088 303 I CA 1.991 63.277 61.300 -0.023 0.000 1.357 303 I CB -0.415 37.564 38.000 -0.035 0.000 1.051 303 I HN 0.261 nan 8.210 nan 0.000 0.409 304 K N 0.934 121.328 120.400 -0.011 0.000 2.002 304 K HA -0.207 4.114 4.320 0.001 0.000 0.209 304 K C 2.026 178.621 176.600 -0.008 0.000 1.048 304 K CA 1.648 57.929 56.287 -0.010 0.000 0.930 304 K CB 0.008 32.509 32.500 0.002 0.000 0.714 304 K HN 0.330 nan 8.250 nan 0.000 0.438 305 E N 0.472 120.673 120.200 0.000 0.000 2.046 305 E HA -0.144 4.207 4.350 0.001 0.000 0.190 305 E C 2.193 178.790 176.600 -0.005 0.000 0.982 305 E CA 0.934 57.336 56.400 0.004 0.000 0.800 305 E CB -0.035 29.675 29.700 0.017 0.000 0.756 305 E HN 0.330 nan 8.360 nan 0.000 0.449 306 L N 1.000 122.211 121.223 -0.021 0.000 2.093 306 L HA -0.144 4.197 4.340 0.001 0.000 0.208 306 L C 2.291 179.128 176.870 -0.055 0.000 1.085 306 L CA 1.098 55.910 54.840 -0.047 0.000 0.755 306 L CB -0.353 41.653 42.059 -0.089 0.000 0.904 306 L HN 0.121 nan 8.230 nan 0.000 0.435 307 E N 0.166 120.335 120.200 -0.052 0.000 2.152 307 E HA -0.128 4.222 4.350 0.001 0.000 0.192 307 E C 2.248 178.824 176.600 -0.039 0.000 0.983 307 E CA 0.978 57.344 56.400 -0.056 0.000 0.818 307 E CB 0.002 29.668 29.700 -0.056 0.000 0.758 307 E HN 0.466 nan 8.360 nan 0.000 0.467 308 A N 1.190 123.995 122.820 -0.025 0.000 1.970 308 A HA -0.076 4.245 4.320 0.001 0.000 0.216 308 A C 1.742 179.322 177.584 -0.005 0.000 1.170 308 A CA 1.012 53.040 52.037 -0.015 0.000 0.645 308 A CB 0.115 19.110 19.000 -0.008 0.000 0.816 308 A HN -0.005 nan 8.150 nan 0.000 0.447 309 K N -0.800 119.602 120.400 0.003 0.000 2.402 309 K HA 0.144 4.465 4.320 0.001 0.000 0.204 309 K C 0.098 176.726 176.600 0.047 0.000 1.056 309 K CA 0.697 56.997 56.287 0.022 0.000 1.069 309 K CB 0.902 33.418 32.500 0.027 0.000 0.888 309 K HN 0.573 nan 8.250 nan 0.000 0.546 310 T N -2.748 111.829 114.554 0.038 0.000 2.778 310 T HA 0.340 4.690 4.350 0.001 0.000 0.293 310 T C -0.105 174.613 174.700 0.030 0.000 1.144 310 T CA -0.909 61.249 62.100 0.097 0.000 1.010 310 T CB 1.756 70.686 68.868 0.102 0.000 1.325 310 T HN -0.150 nan 8.240 nan 0.000 0.515 311 K N 0.110 120.543 120.400 0.055 0.000 2.399 311 K HA 0.382 4.702 4.320 0.001 0.000 0.204 311 K C 0.032 176.522 176.600 -0.184 0.000 1.023 311 K CA -0.187 56.006 56.287 -0.155 0.000 1.127 311 K CB -0.053 32.196 32.500 -0.417 0.000 0.856 311 K HN 0.523 nan 8.250 nan 0.000 0.514 312 I N 2.347 122.829 120.570 -0.146 0.000 2.533 312 I HA -0.066 4.105 4.170 0.001 0.000 0.284 312 I C 0.108 176.033 176.117 -0.320 0.000 1.109 312 I CA 0.043 61.105 61.300 -0.397 0.000 1.412 312 I CB 0.557 38.158 38.000 -0.665 0.000 1.396 312 I HN -0.185 nan 8.210 nan 0.000 0.543 313 K N 5.515 125.710 120.400 -0.340 0.000 2.248 313 K HA 0.393 4.714 4.320 0.001 0.000 0.281 313 K C -0.449 176.017 176.600 -0.222 0.000 1.054 313 K CA -0.655 55.489 56.287 -0.239 0.000 0.903 313 K CB 1.451 33.827 32.500 -0.206 0.000 1.077 313 K HN 0.393 nan 8.250 nan 0.000 0.474 314 V N 4.058 123.881 119.914 -0.151 0.000 2.350 314 V HA 0.318 4.439 4.120 0.001 0.000 0.276 314 V C 0.282 176.340 176.094 -0.059 0.000 1.028 314 V CA -0.649 61.589 62.300 -0.103 0.000 0.860 314 V CB 1.171 32.944 31.823 -0.084 0.000 0.990 314 V HN 0.885 nan 8.190 nan 0.000 0.453 315 M N 4.649 124.241 119.600 -0.014 0.000 2.156 315 M HA 0.299 4.780 4.480 0.001 0.000 0.345 315 M C 0.350 176.642 176.300 -0.014 0.000 1.398 315 M CA -0.152 55.139 55.300 -0.015 0.000 1.148 315 M CB 0.263 32.877 32.600 0.023 0.000 1.663 315 M HN 0.806 nan 8.290 nan 0.000 0.464 316 E N 7.385 127.555 120.200 -0.049 0.000 2.299 316 E HA 0.236 4.586 4.350 0.001 0.000 0.272 316 E C -2.297 174.290 176.600 -0.021 0.000 1.043 316 E CA -1.727 54.648 56.400 -0.042 0.000 0.895 316 E CB 0.542 30.172 29.700 -0.116 0.000 1.011 316 E HN 0.410 nan 8.360 nan 0.000 0.432 317 P HA -0.017 nan 4.420 nan 0.000 0.268 317 P C -0.397 176.950 177.300 0.078 0.000 1.204 317 P CA 0.262 63.384 63.100 0.036 0.000 0.768 317 P CB 0.733 32.473 31.700 0.068 0.000 0.842 318 E N 1.021 121.226 120.200 0.009 0.000 2.216 318 E HA 0.090 4.441 4.350 0.001 0.000 0.192 318 E C 1.049 177.686 176.600 0.061 0.000 0.988 318 E CA 0.460 56.887 56.400 0.046 0.000 0.834 318 E CB 0.122 29.802 29.700 -0.034 0.000 0.772 318 E HN 0.630 nan 8.360 nan 0.000 0.479 319 G N 0.068 108.866 108.800 -0.003 0.000 2.663 319 G HA2 0.422 4.383 3.960 0.001 0.000 0.299 319 G HA3 0.422 4.383 3.960 0.001 0.000 0.299 319 G C -0.702 174.147 174.900 -0.085 0.000 1.372 319 G CA -0.147 44.938 45.100 -0.026 0.000 0.781 319 G HN 0.133 nan 8.290 nan 0.000 0.491 320 T N -3.473 111.021 114.554 -0.101 0.000 0.541 320 T HA -0.190 4.160 4.350 0.001 0.000 0.774 320 T C 0.208 174.863 174.700 -0.074 0.000 0.992 320 T CA 1.324 63.307 62.100 -0.195 0.000 4.077 320 T CB -1.171 67.411 68.868 -0.477 0.000 2.303 320 T HN 2.268 nan 8.240 nan 0.000 0.398 321 Y N 0.405 120.725 120.300 0.033 0.000 2.683 321 Y HA 0.749 5.299 4.550 0.001 0.000 0.297 321 Y C 0.215 176.148 175.900 0.053 0.000 1.147 321 Y CA -1.555 56.574 58.100 0.049 0.000 1.274 321 Y CB -0.186 38.324 38.460 0.084 0.000 1.143 321 Y HN 0.663 nan 8.280 nan 0.000 0.527 322 L N 1.420 122.675 121.223 0.053 0.000 2.356 322 L HA 0.661 5.002 4.340 0.001 0.000 0.277 322 L C -0.850 176.071 176.870 0.086 0.000 0.996 322 L CA -1.240 53.648 54.840 0.080 0.000 0.822 322 L CB 2.357 44.391 42.059 -0.043 0.000 1.256 322 L HN -0.150 nan 8.230 nan 0.000 0.413 323 V N 1.697 121.702 119.914 0.152 0.000 2.370 323 V HA 0.239 4.360 4.120 0.001 0.000 0.283 323 V C -0.553 175.701 176.094 0.266 0.000 1.023 323 V CA -0.481 61.919 62.300 0.166 0.000 0.857 323 V CB 1.771 33.673 31.823 0.131 0.000 0.985 323 V HN 0.740 nan 8.190 nan 0.000 0.443 324 W N 6.927 128.238 121.300 0.018 0.000 2.358 324 W HA 0.545 5.206 4.660 0.001 0.000 0.307 324 W C -1.333 175.273 176.519 0.146 0.000 1.203 324 W CA -0.691 56.705 57.345 0.084 0.000 1.279 324 W CB 0.937 30.407 29.460 0.017 0.000 1.264 324 W HN 0.449 nan 8.180 nan 0.000 0.474 325 L N 6.058 127.265 121.223 -0.026 0.000 2.313 325 L HA 0.189 4.530 4.340 0.001 0.000 0.283 325 L C -0.086 176.513 176.870 -0.451 0.000 1.013 325 L CA -0.592 54.139 54.840 -0.183 0.000 0.816 325 L CB 1.512 43.529 42.059 -0.071 0.000 1.236 325 L HN 0.301 nan 8.230 nan 0.000 0.419 326 D N 2.630 122.624 120.400 -0.676 0.000 2.412 326 D HA 0.206 4.847 4.640 0.001 0.000 0.224 326 D C -0.080 175.826 176.300 -0.657 0.000 1.093 326 D CA -0.154 53.182 54.000 -1.107 0.000 0.850 326 D CB 0.761 40.997 40.800 -0.940 0.000 1.046 326 D HN 0.259 nan 8.370 nan 0.000 0.507 327 F N 1.792 121.442 119.950 -0.499 0.000 2.645 327 F HA 0.089 4.616 4.527 0.001 0.000 0.300 327 F C 2.282 178.044 175.800 -0.063 0.000 1.115 327 F CA -0.332 57.574 58.000 -0.156 0.000 1.355 327 F CB 0.347 39.248 39.000 -0.165 0.000 1.026 327 F HN 0.275 nan 8.300 nan 0.000 0.536 328 S N 0.748 116.362 115.700 -0.143 0.000 2.392 328 S HA -0.326 4.144 4.470 0.001 0.000 0.232 328 S C 2.471 176.899 174.600 -0.286 0.000 1.041 328 S CA 1.466 59.466 58.200 -0.333 0.000 1.026 328 S CB -0.394 62.587 63.200 -0.366 0.000 0.845 328 S HN 0.502 nan 8.310 nan 0.000 0.465 329 A N -0.010 122.654 122.820 -0.260 0.000 2.024 329 A HA -0.100 4.221 4.320 0.001 0.000 0.220 329 A C 1.629 178.994 177.584 -0.365 0.000 1.164 329 A CA 1.296 53.113 52.037 -0.367 0.000 0.643 329 A CB -0.706 17.987 19.000 -0.513 0.000 0.806 329 A HN 0.644 nan 8.150 nan 0.000 0.451 330 Y N -1.708 118.606 120.300 0.024 0.000 2.482 330 Y HA 0.387 4.938 4.550 0.001 0.000 0.270 330 Y C 1.708 177.662 175.900 0.090 0.000 1.152 330 Y CA 0.155 58.322 58.100 0.112 0.000 1.292 330 Y CB -0.131 38.509 38.460 0.300 0.000 1.070 330 Y HN 0.425 nan 8.280 nan 0.000 0.528 331 A N 0.544 123.440 122.820 0.127 0.000 2.816 331 A HA -0.268 4.053 4.320 0.001 0.000 0.270 331 A C 0.078 177.856 177.584 0.323 0.000 1.413 331 A CA 0.885 52.987 52.037 0.110 0.000 0.866 331 A CB -2.621 16.405 19.000 0.043 0.000 1.032 331 A HN 0.435 nan 8.150 nan 0.000 0.642 332 I N 0.314 121.112 120.570 0.380 0.000 2.307 332 I HA 0.510 4.681 4.170 0.001 0.000 0.289 332 I C 0.826 177.089 176.117 0.243 0.000 1.021 332 I CA 0.153 61.617 61.300 0.273 0.000 1.224 332 I CB 1.450 39.571 38.000 0.202 0.000 1.376 332 I HN 0.482 nan 8.210 nan 0.000 0.470 333 A N 6.649 129.508 122.820 0.066 0.000 2.304 333 A HA 0.403 4.724 4.320 0.001 0.000 0.271 333 A C 0.113 177.580 177.584 -0.196 0.000 1.091 333 A CA -0.541 51.306 52.037 -0.316 0.000 0.812 333 A CB 0.471 19.216 19.000 -0.426 0.000 1.056 333 A HN 0.636 nan 8.150 nan 0.000 0.489 334 Q N 0.791 120.448 119.800 -0.238 0.000 2.392 334 Q HA 0.161 4.501 4.340 0.001 0.000 0.262 334 Q C -1.638 174.278 176.000 -0.140 0.000 1.003 334 Q CA -1.138 54.561 55.803 -0.174 0.000 0.888 334 Q CB 0.480 29.121 28.738 -0.162 0.000 1.260 334 Q HN 0.550 nan 8.270 nan 0.000 0.435 335 P HA 0.035 nan 4.420 nan 0.000 0.255 335 P C 0.340 177.568 177.300 -0.120 0.000 1.248 335 P CA 0.356 63.374 63.100 -0.136 0.000 0.807 335 P CB 0.666 32.300 31.700 -0.110 0.000 1.150 336 Q N -0.173 119.571 119.800 -0.093 0.000 2.226 336 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 336 Q C 1.989 177.942 176.000 -0.078 0.000 0.975 336 Q CA 0.957 56.718 55.803 -0.070 0.000 0.866 336 Q CB -0.986 27.729 28.738 -0.039 0.000 0.915 336 Q HN 0.186 nan 8.270 nan 0.000 0.440 337 L N -0.389 120.768 121.223 -0.110 0.000 1.994 337 L HA -0.132 4.209 4.340 0.001 0.000 0.208 337 L C 1.925 178.667 176.870 -0.214 0.000 1.071 337 L CA 1.949 56.691 54.840 -0.162 0.000 0.745 337 L CB -0.949 40.961 42.059 -0.247 0.000 0.892 337 L HN 0.038 nan 8.230 nan 0.000 0.431 338 S N -0.641 114.925 115.700 -0.223 0.000 2.423 338 S HA -0.147 4.324 4.470 0.001 0.000 0.231 338 S C 1.735 176.237 174.600 -0.163 0.000 1.014 338 S CA 1.145 59.215 58.200 -0.217 0.000 0.965 338 S CB -0.256 62.810 63.200 -0.223 0.000 0.785 338 S HN 0.538 nan 8.310 nan 0.000 0.495 339 E N 1.003 121.123 120.200 -0.134 0.000 2.077 339 E HA -0.172 4.179 4.350 0.001 0.000 0.193 339 E C 2.086 178.637 176.600 -0.081 0.000 0.989 339 E CA 0.969 57.305 56.400 -0.106 0.000 0.800 339 E CB -0.065 29.582 29.700 -0.088 0.000 0.746 339 E HN 0.379 nan 8.360 nan 0.000 0.452 340 K N 0.939 121.302 120.400 -0.062 0.000 2.057 340 K HA -0.141 4.180 4.320 0.001 0.000 0.206 340 K C 2.125 178.726 176.600 0.001 0.000 1.050 340 K CA 0.841 57.105 56.287 -0.038 0.000 0.935 340 K CB -0.030 32.466 32.500 -0.006 0.000 0.715 340 K HN 0.048 nan 8.250 nan 0.000 0.439 341 L N 0.835 122.069 121.223 0.018 0.000 2.012 341 L HA -0.234 4.106 4.340 0.001 0.000 0.210 341 L C 2.908 179.764 176.870 -0.023 0.000 1.073 341 L CA 1.720 56.576 54.840 0.027 0.000 0.748 341 L CB -0.422 41.572 42.059 -0.109 0.000 0.891 341 L HN 0.404 nan 8.230 nan 0.000 0.431 342 Q N 0.166 119.922 119.800 -0.074 0.000 2.049 342 Q HA -0.186 4.155 4.340 0.001 0.000 0.198 342 Q C 1.876 177.840 176.000 -0.060 0.000 0.971 342 Q CA 1.918 57.670 55.803 -0.085 0.000 0.833 342 Q CB 0.041 28.699 28.738 -0.133 0.000 0.896 342 Q HN 0.564 nan 8.270 nan 0.000 0.434 343 N N -0.805 117.859 118.700 -0.060 0.000 2.250 343 N HA -0.091 4.649 4.740 0.001 0.000 0.181 343 N C 1.338 176.821 175.510 -0.045 0.000 1.017 343 N CA 1.136 54.155 53.050 -0.052 0.000 0.866 343 N CB 0.204 38.657 38.487 -0.057 0.000 0.985 343 N HN 0.283 nan 8.380 nan 0.000 0.429 344 E N 0.240 120.410 120.200 -0.049 0.000 2.206 344 E HA 0.160 4.511 4.350 0.001 0.000 0.195 344 E C 1.492 178.072 176.600 -0.034 0.000 0.935 344 E CA 0.227 56.591 56.400 -0.059 0.000 0.875 344 E CB 0.186 29.820 29.700 -0.110 0.000 0.841 344 E HN 0.240 nan 8.360 nan 0.000 0.477 345 A N 1.095 123.914 122.820 -0.002 0.000 2.178 345 A HA -0.006 4.315 4.320 0.001 0.000 0.211 345 A C 0.427 178.028 177.584 0.028 0.000 1.157 345 A CA 0.134 52.193 52.037 0.037 0.000 0.780 345 A CB 0.051 19.121 19.000 0.116 0.000 0.828 345 A HN -0.026 nan 8.150 nan 0.000 0.476 346 K N -1.206 119.198 120.400 0.007 0.000 3.077 346 K HA -0.145 4.176 4.320 0.001 0.000 0.264 346 K C -0.499 176.108 176.600 0.013 0.000 1.008 346 K CA 0.972 57.263 56.287 0.007 0.000 0.740 346 K CB -2.627 29.885 32.500 0.020 0.000 1.273 346 K HN 0.629 nan 8.250 nan 0.000 0.477 347 V N -0.124 119.790 119.914 0.000 0.000 2.638 347 V HA 0.486 4.607 4.120 0.001 0.000 0.306 347 V C -0.624 175.439 176.094 -0.052 0.000 1.052 347 V CA -0.899 61.398 62.300 -0.005 0.000 0.885 347 V CB 2.397 34.239 31.823 0.031 0.000 0.999 347 V HN 0.024 nan 8.190 nan 0.000 0.424 348 V N 7.920 127.785 119.914 -0.081 0.000 2.350 348 V HA 0.529 4.650 4.120 0.001 0.000 0.276 348 V C -0.298 175.780 176.094 -0.026 0.000 1.028 348 V CA -0.403 61.807 62.300 -0.150 0.000 0.860 348 V CB 1.075 32.697 31.823 -0.334 0.000 0.990 348 V HN 0.658 nan 8.190 nan 0.000 0.453 349 L N 4.098 125.307 121.223 -0.025 0.000 2.319 349 L HA 0.504 4.845 4.340 0.001 0.000 0.267 349 L C 0.527 177.468 176.870 0.119 0.000 1.011 349 L CA -0.366 54.531 54.840 0.095 0.000 0.818 349 L CB 1.475 43.562 42.059 0.046 0.000 1.316 349 L HN 0.503 nan 8.230 nan 0.000 0.432 350 N N 1.053 119.934 118.700 0.302 0.000 2.454 350 N HA -0.061 4.680 4.740 0.001 0.000 0.254 350 N C -0.676 174.955 175.510 0.201 0.000 1.228 350 N CA -0.073 53.189 53.050 0.353 0.000 0.900 350 N CB 0.592 39.476 38.487 0.660 0.000 1.089 350 N HN 0.554 nan 8.380 nan 0.000 0.449 351 D N 1.468 121.846 120.400 -0.037 0.000 2.363 351 D HA 0.049 4.690 4.640 0.001 0.000 0.263 351 D C 1.272 177.573 176.300 0.001 0.000 1.258 351 D CA -0.142 53.710 54.000 -0.247 0.000 0.907 351 D CB 0.481 40.796 40.800 -0.808 0.000 1.107 351 D HN 0.642 nan 8.370 nan 0.000 0.495 352 G N 3.408 112.339 108.800 0.218 0.000 2.450 352 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 352 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 352 G C 1.386 176.623 174.900 0.562 0.000 1.130 352 G CA 0.855 46.319 45.100 0.607 0.000 0.760 352 G HN 0.626 nan 8.290 nan 0.000 0.557 353 A N 0.136 123.066 122.820 0.183 0.000 2.067 353 A HA 0.010 4.330 4.320 0.001 0.000 0.219 353 A C 1.911 179.598 177.584 0.171 0.000 1.158 353 A CA 1.387 53.514 52.037 0.151 0.000 0.661 353 A CB -0.660 18.356 19.000 0.028 0.000 0.801 353 A HN 0.619 nan 8.150 nan 0.000 0.452 354 H N -2.229 116.821 119.070 -0.033 0.000 2.456 354 H HA -0.108 4.449 4.556 0.001 0.000 0.296 354 H C 1.104 176.302 175.328 -0.217 0.000 1.079 354 H CA 1.229 57.110 56.048 -0.277 0.000 1.322 354 H CB -0.108 29.309 29.762 -0.576 0.000 1.388 354 H HN 0.631 nan 8.280 nan 0.000 0.538 355 F N 0.022 120.131 119.950 0.264 0.000 2.789 355 F HA 0.241 4.769 4.527 0.001 0.000 0.300 355 F C 1.360 177.237 175.800 0.128 0.000 1.132 355 F CA 0.595 58.694 58.000 0.166 0.000 1.404 355 F CB 0.807 39.843 39.000 0.059 0.000 1.114 355 F HN 0.135 nan 8.300 nan 0.000 0.584 356 G N -0.421 108.557 108.800 0.297 0.000 2.345 356 G HA2 0.001 3.962 3.960 0.001 0.000 0.310 356 G HA3 0.001 3.962 3.960 0.001 0.000 0.310 356 G C 0.079 175.096 174.900 0.196 0.000 1.476 356 G CA -0.958 44.264 45.100 0.205 0.000 0.978 356 G HN -0.258 nan 8.290 nan 0.000 0.656 357 K N 0.160 120.645 120.400 0.142 0.000 2.160 357 K HA -0.111 4.210 4.320 0.001 0.000 0.206 357 K C 2.058 178.755 176.600 0.161 0.000 1.047 357 K CA 1.942 58.306 56.287 0.128 0.000 0.930 357 K CB -0.176 32.382 32.500 0.097 0.000 0.720 357 K HN 0.660 nan 8.250 nan 0.000 0.450 358 E N -0.310 119.991 120.200 0.170 0.000 2.338 358 E HA -0.061 4.290 4.350 0.001 0.000 0.197 358 E C 1.620 178.370 176.600 0.250 0.000 1.007 358 E CA 1.010 57.525 56.400 0.193 0.000 0.849 358 E CB -0.243 29.540 29.700 0.137 0.000 0.774 358 E HN 0.422 nan 8.360 nan 0.000 0.506 359 G N 0.628 109.621 108.800 0.321 0.000 3.233 359 G HA2 -0.112 3.849 3.960 0.001 0.000 0.227 359 G HA3 -0.112 3.849 3.960 0.001 0.000 0.227 359 G C 1.121 176.242 174.900 0.368 0.000 1.175 359 G CA -0.205 45.168 45.100 0.456 0.000 0.781 359 G HN 0.117 nan 8.290 nan 0.000 0.542 360 K N -0.225 120.320 120.400 0.242 0.000 2.089 360 K HA -0.181 4.139 4.320 0.001 0.000 0.210 360 K C 0.726 177.206 176.600 -0.200 0.000 1.048 360 K CA 1.307 57.572 56.287 -0.037 0.000 0.926 360 K CB -0.178 32.228 32.500 -0.157 0.000 0.714 360 K HN 0.429 nan 8.250 nan 0.000 0.448 361 Y N -0.964 119.475 120.300 0.232 0.000 2.681 361 Y HA 0.274 4.825 4.550 0.001 0.000 0.267 361 Y C -0.436 175.383 175.900 -0.135 0.000 1.166 361 Y CA -0.645 57.479 58.100 0.040 0.000 1.209 361 Y CB 0.334 38.783 38.460 -0.019 0.000 1.161 361 Y HN -0.120 nan 8.280 nan 0.000 0.534 362 F N 0.073 119.964 119.950 -0.098 0.000 2.523 362 F HA 0.792 5.320 4.527 0.001 0.000 0.329 362 F C 0.205 175.795 175.800 -0.351 0.000 1.061 362 F CA -1.226 56.528 58.000 -0.410 0.000 0.967 362 F CB 1.466 39.749 39.000 -1.195 0.000 1.218 362 F HN -0.156 nan 8.300 nan 0.000 0.480 363 A N 1.846 124.575 122.820 -0.151 0.000 2.539 363 A HA 0.753 5.074 4.320 0.001 0.000 0.296 363 A C -1.400 176.273 177.584 0.149 0.000 1.073 363 A CA -0.820 51.217 52.037 0.000 0.000 0.700 363 A CB 1.913 20.838 19.000 -0.126 0.000 1.296 363 A HN 0.782 nan 8.150 nan 0.000 0.405 364 R N 1.176 121.881 120.500 0.342 0.000 2.387 364 R HA 0.594 4.935 4.340 0.001 0.000 0.314 364 R C -1.809 174.663 176.300 0.287 0.000 0.958 364 R CA -0.643 55.702 56.100 0.409 0.000 0.846 364 R CB 1.157 31.746 30.300 0.481 0.000 1.147 364 R HN 0.664 nan 8.270 nan 0.000 0.447 365 L N 4.624 125.987 121.223 0.234 0.000 2.287 365 L HA 0.367 4.707 4.340 0.001 0.000 0.287 365 L C -0.828 176.157 176.870 0.191 0.000 1.022 365 L CA -0.411 54.541 54.840 0.186 0.000 0.814 365 L CB 1.286 43.433 42.059 0.147 0.000 1.217 365 L HN 0.539 nan 8.230 nan 0.000 0.420 366 N N 3.906 122.718 118.700 0.188 0.000 2.406 366 N HA 0.121 4.862 4.740 0.001 0.000 0.251 366 N C 0.278 175.877 175.510 0.148 0.000 1.069 366 N CA -0.173 53.006 53.050 0.215 0.000 0.947 366 N CB 1.385 39.983 38.487 0.184 0.000 1.111 366 N HN 0.522 nan 8.380 nan 0.000 0.497 367 V N 1.508 121.528 119.914 0.177 0.000 3.342 367 V HA 0.480 4.601 4.120 0.001 0.000 0.322 367 V C 0.823 176.944 176.094 0.045 0.000 1.370 367 V CA -0.290 62.075 62.300 0.108 0.000 1.170 367 V CB -0.547 31.354 31.823 0.131 0.000 1.101 367 V HN 0.600 nan 8.190 nan 0.000 0.442 368 A N 0.667 123.419 122.820 -0.113 0.000 3.063 368 A HA 0.643 4.963 4.320 0.001 0.000 0.263 368 A C 0.400 177.579 177.584 -0.675 0.000 1.736 368 A CA 0.646 52.480 52.037 -0.340 0.000 1.408 368 A CB -0.726 17.683 19.000 -0.984 0.000 1.108 368 A HN 0.673 nan 8.150 nan 0.000 0.621 369 T N 0.358 114.556 114.554 -0.594 0.000 2.830 369 T HA 0.529 4.880 4.350 0.001 0.000 0.322 369 T C -3.288 171.328 174.700 -0.140 0.000 1.501 369 T CA -1.160 60.559 62.100 -0.634 0.000 1.036 369 T CB 1.407 70.158 68.868 -0.195 0.000 1.379 369 T HN 0.072 nan 8.240 nan 0.000 0.493 370 P HA 0.204 nan 4.420 nan 0.000 0.268 370 P C 0.490 177.902 177.300 0.186 0.000 1.208 370 P CA -0.101 63.180 63.100 0.303 0.000 0.777 370 P CB 0.477 32.318 31.700 0.235 0.000 0.875 371 K N 2.497 123.007 120.400 0.184 0.000 2.074 371 K HA -0.268 4.053 4.320 0.001 0.000 0.209 371 K C 1.367 178.026 176.600 0.098 0.000 1.048 371 K CA 1.818 58.177 56.287 0.121 0.000 0.926 371 K CB -0.270 32.288 32.500 0.097 0.000 0.713 371 K HN 0.315 nan 8.250 nan 0.000 0.444 372 N N -0.047 118.712 118.700 0.098 0.000 2.223 372 N HA -0.104 4.637 4.740 0.001 0.000 0.185 372 N C 1.526 177.084 175.510 0.080 0.000 1.016 372 N CA 1.596 54.694 53.050 0.080 0.000 0.863 372 N CB -0.484 38.047 38.487 0.074 0.000 0.983 372 N HN 0.243 nan 8.380 nan 0.000 0.429 373 T N 0.402 115.009 114.554 0.089 0.000 2.812 373 T HA -0.002 4.349 4.350 0.001 0.000 0.264 373 T C 2.132 176.886 174.700 0.089 0.000 1.042 373 T CA 0.613 62.769 62.100 0.093 0.000 1.140 373 T CB -0.197 68.731 68.868 0.099 0.000 0.870 373 T HN -0.040 nan 8.240 nan 0.000 0.445 374 V N 1.707 121.672 119.914 0.084 0.000 2.343 374 V HA -0.206 3.915 4.120 0.001 0.000 0.247 374 V C 2.660 178.798 176.094 0.073 0.000 1.051 374 V CA 1.831 64.179 62.300 0.080 0.000 1.036 374 V CB -0.712 31.161 31.823 0.083 0.000 0.654 374 V HN 0.367 nan 8.190 nan 0.000 0.451 375 Q N 0.713 120.555 119.800 0.070 0.000 2.061 375 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 375 Q C 2.088 178.124 176.000 0.061 0.000 0.984 375 Q CA 2.392 58.231 55.803 0.061 0.000 0.846 375 Q CB -0.445 28.327 28.738 0.057 0.000 0.902 375 Q HN 0.667 nan 8.270 nan 0.000 0.421 376 E N -0.252 119.987 120.200 0.066 0.000 2.058 376 E HA -0.150 4.201 4.350 0.001 0.000 0.194 376 E C 1.743 178.385 176.600 0.069 0.000 0.997 376 E CA 1.761 58.200 56.400 0.065 0.000 0.801 376 E CB -0.706 29.037 29.700 0.071 0.000 0.746 376 E HN 0.417 nan 8.360 nan 0.000 0.450 377 A N 0.504 123.369 122.820 0.075 0.000 1.908 377 A HA -0.145 4.176 4.320 0.001 0.000 0.218 377 A C 2.382 180.010 177.584 0.074 0.000 1.181 377 A CA 1.570 53.652 52.037 0.076 0.000 0.627 377 A CB -0.800 18.247 19.000 0.078 0.000 0.818 377 A HN 0.357 nan 8.150 nan 0.000 0.445 378 L N -0.569 120.695 121.223 0.068 0.000 2.046 378 L HA -0.165 4.176 4.340 0.001 0.000 0.208 378 L C 2.880 179.789 176.870 0.064 0.000 1.077 378 L CA 1.527 56.404 54.840 0.062 0.000 0.747 378 L CB -0.455 41.635 42.059 0.052 0.000 0.896 378 L HN 0.333 nan 8.230 nan 0.000 0.432 379 S N -0.480 115.256 115.700 0.059 0.000 2.382 379 S HA -0.157 4.314 4.470 0.001 0.000 0.228 379 S C 2.022 176.658 174.600 0.060 0.000 1.027 379 S CA 1.138 59.370 58.200 0.054 0.000 0.991 379 S CB -0.196 63.032 63.200 0.046 0.000 0.823 379 S HN 0.354 nan 8.310 nan 0.000 0.469 380 R N 0.647 121.186 120.500 0.065 0.000 2.073 380 R HA 0.033 4.374 4.340 0.001 0.000 0.234 380 R C 2.240 178.599 176.300 0.099 0.000 1.134 380 R CA 1.387 57.528 56.100 0.067 0.000 0.952 380 R CB -0.529 29.809 30.300 0.064 0.000 0.850 380 R HN 0.370 nan 8.270 nan 0.000 0.433 381 I N 0.741 121.388 120.570 0.128 0.000 2.163 381 I HA -0.306 3.865 4.170 0.001 0.000 0.243 381 I C 2.250 178.513 176.117 0.242 0.000 1.085 381 I CA 1.470 62.901 61.300 0.218 0.000 1.347 381 I CB -0.251 37.847 38.000 0.163 0.000 1.044 381 I HN 0.143 nan 8.210 nan 0.000 0.408 382 I N 0.503 121.158 120.570 0.141 0.000 2.286 382 I HA -0.279 3.892 4.170 0.001 0.000 0.248 382 I C 2.647 178.819 176.117 0.091 0.000 1.115 382 I CA 1.638 63.008 61.300 0.117 0.000 1.392 382 I CB -0.364 37.680 38.000 0.073 0.000 1.065 382 I HN 0.322 nan 8.210 nan 0.000 0.418 383 S N -0.247 115.492 115.700 0.065 0.000 2.453 383 S HA -0.038 4.432 4.470 0.001 0.000 0.231 383 S C 1.721 176.309 174.600 -0.021 0.000 1.005 383 S CA 0.724 58.938 58.200 0.024 0.000 0.949 383 S CB -0.285 62.925 63.200 0.017 0.000 0.774 383 S HN 0.261 nan 8.310 nan 0.000 0.510 384 V N -0.661 119.231 119.914 -0.036 0.000 2.922 384 V HA 0.368 4.489 4.120 0.001 0.000 0.242 384 V C -0.040 175.775 176.094 -0.463 0.000 1.094 384 V CA 0.450 62.601 62.300 -0.249 0.000 1.106 384 V CB -0.377 31.264 31.823 -0.303 0.000 0.799 384 V HN 0.491 nan 8.190 nan 0.000 0.474 385 F N 0.855 120.742 119.950 -0.106 0.000 2.359 385 F HA 0.720 5.247 4.527 0.001 0.000 0.370 385 F C 0.827 176.636 175.800 0.014 0.000 1.077 385 F CA -0.420 57.445 58.000 -0.226 0.000 1.136 385 F CB 0.784 39.520 39.000 -0.440 0.000 1.387 385 F HN 0.047 nan 8.300 nan 0.000 0.468 386 G N 2.267 111.205 108.800 0.229 0.000 2.641 386 G HA2 0.458 4.419 3.960 0.001 0.000 0.239 386 G HA3 0.458 4.419 3.960 0.001 0.000 0.239 386 G C -0.273 174.766 174.900 0.233 0.000 1.402 386 G CA -0.772 44.444 45.100 0.193 0.000 1.046 386 G HN 0.343 nan 8.290 nan 0.000 0.565 387 K N 0.000 120.470 120.400 0.117 0.000 2.780 387 K HA 0.000 4.321 4.320 0.001 0.000 0.191 387 K CA 0.000 56.322 56.287 0.058 0.000 0.838 387 K CB 0.000 32.514 32.500 0.024 0.000 1.064 387 K HN 0.000 nan 8.250 nan 0.000 0.543