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 2j3n_1_D DATA FIRST_RESID 9 DATA SEQUENCE KSYDYDLIII GGGSGGLAAA KEAAQYGKKV MVLDFVTPTP LGTRWGLGGT DATA SEQUENCE cVNVGcIPKK LMHQAALLGQ ALQDSRNYGW KVEETVKHDW DRMIEAVQNH DATA SEQUENCE IGSLNWGYRV ALREKKVVYE NAYGQFIGPH RIKATNNKGK EKIYSAERFL DATA SEQUENCE IATGERPRYL GIPGDKEYCI SSDDLFSLPY CPGKTLVVGA SYVALECAGF DATA SEQUENCE LAGIGLDVTV MVRSILLRGF DQDMANKIGE HMEEHGIKFI RQFVPIKVEQ DATA SEQUENCE IEAGTPGRLR VVAQSTNSEE IIEGEYNTVM LAIGRDACTR KIGLETVGVK DATA SEQUENCE INEKTGKIPV TDEEQTNVPY IYAIGDILED KVELTPVAIQ AGRLLAQRLY DATA SEQUENCE AGSTVKCDYE NVPTTVFTPL EYGACGLSEE KAVEKFGEEN IEVYHSYFWP DATA SEQUENCE LEWTIPSRDN NKCYAKIICN TKDNERVVGF HVLGPNAGEV TQGFAAALKC DATA SEQUENCE GLTKKQLDST IGIHPVCAEV FTTLSVTKRS GASILQAGCC G 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.401 176.600 -0.332 0.000 0.988 9 K CA 0.000 55.993 56.287 -0.490 0.000 0.838 9 K CB 0.000 32.355 32.500 -0.241 0.000 1.064 10 S N 1.780 117.332 115.700 -0.247 0.000 2.859 10 S HA 0.193 4.658 4.470 -0.009 0.000 0.245 10 S C -0.253 174.363 174.600 0.028 0.000 1.008 10 S CA -0.361 57.787 58.200 -0.087 0.000 1.089 10 S CB -0.668 62.497 63.200 -0.057 0.000 0.798 10 S HN 0.212 nan 8.310 nan 0.000 0.477 11 Y N 1.746 122.055 120.300 0.015 0.000 2.811 11 Y HA -0.095 4.452 4.550 -0.004 0.000 0.334 11 Y C 1.426 177.327 175.900 0.000 0.000 1.247 11 Y CA -0.697 57.434 58.100 0.051 0.000 1.526 11 Y CB 0.368 38.882 38.460 0.091 0.000 1.284 11 Y HN 0.183 nan 8.280 nan 0.000 0.586 12 D N 1.496 122.019 120.400 0.206 0.000 2.219 12 D HA -0.100 4.535 4.640 -0.009 0.000 0.205 12 D C -0.825 175.240 176.300 -0.392 0.000 0.970 12 D CA 1.741 55.736 54.000 -0.008 0.000 0.851 12 D CB 0.041 40.971 40.800 0.218 0.000 0.943 12 D HN 0.359 nan 8.370 nan 0.000 0.488 13 Y N -1.405 118.954 120.300 0.098 0.000 2.592 13 Y HA 0.146 4.691 4.550 -0.008 0.000 0.334 13 Y C 0.346 176.239 175.900 -0.012 0.000 1.136 13 Y CA -1.027 57.075 58.100 0.004 0.000 1.042 13 Y CB 1.581 39.987 38.460 -0.090 0.000 1.325 13 Y HN -0.367 nan 8.280 nan 0.000 0.457 14 D N 0.854 121.341 120.400 0.145 0.000 2.149 14 D HA 0.018 4.653 4.640 -0.009 0.000 0.201 14 D C -0.614 175.721 176.300 0.059 0.000 0.972 14 D CA 1.468 55.526 54.000 0.097 0.000 0.835 14 D CB 0.387 41.194 40.800 0.011 0.000 0.966 14 D HN 0.197 nan 8.370 nan 0.000 0.476 15 L N 0.242 121.465 121.223 -0.000 0.000 2.516 15 L HA 0.417 4.751 4.340 -0.009 0.000 0.267 15 L C -1.878 174.855 176.870 -0.228 0.000 0.957 15 L CA -0.434 54.355 54.840 -0.085 0.000 0.860 15 L CB 1.644 43.724 42.059 0.036 0.000 1.265 15 L HN -0.173 nan 8.230 nan 0.000 0.403 16 I N 6.082 126.370 120.570 -0.470 0.000 2.339 16 I HA 0.438 4.603 4.170 -0.009 0.000 0.290 16 I C -0.488 175.456 176.117 -0.288 0.000 0.994 16 I CA -0.471 60.536 61.300 -0.488 0.000 1.191 16 I CB 1.562 39.151 38.000 -0.685 0.000 1.343 16 I HN 0.518 nan 8.210 nan 0.000 0.458 17 I N 7.236 127.688 120.570 -0.197 0.000 2.336 17 I HA 0.365 4.529 4.170 -0.009 0.000 0.292 17 I C -0.165 175.896 176.117 -0.094 0.000 0.991 17 I CA -0.529 60.714 61.300 -0.096 0.000 1.227 17 I CB 1.394 39.346 38.000 -0.079 0.000 1.366 17 I HN 0.370 nan 8.210 nan 0.000 0.466 18 I N 5.944 126.478 120.570 -0.060 0.000 2.297 18 I HA 0.512 4.676 4.170 -0.009 0.000 0.291 18 I C 0.554 176.627 176.117 -0.073 0.000 1.033 18 I CA -0.134 61.109 61.300 -0.095 0.000 1.253 18 I CB 0.904 38.825 38.000 -0.132 0.000 1.396 18 I HN 0.841 nan 8.210 nan 0.000 0.476 19 G N 3.751 112.507 108.800 -0.073 0.000 3.367 19 G HA2 0.001 3.956 3.960 -0.009 0.000 0.686 19 G HA3 0.001 3.956 3.960 -0.009 0.000 0.686 19 G C -0.072 174.795 174.900 -0.054 0.000 1.146 19 G CA -0.538 44.531 45.100 -0.051 0.000 0.913 19 G HN 0.995 nan 8.290 nan 0.000 0.554 20 G N 0.892 109.657 108.800 -0.057 0.000 4.420 20 G HA2 0.690 4.645 3.960 -0.009 0.000 0.299 20 G HA3 0.690 4.645 3.960 -0.009 0.000 0.299 20 G C 0.802 175.601 174.900 -0.167 0.000 1.343 20 G CA 0.838 45.867 45.100 -0.119 0.000 1.272 20 G HN 1.261 nan 8.290 nan 0.000 0.610 21 G N 0.015 108.739 108.800 -0.127 0.000 2.890 21 G HA2 0.384 4.338 3.960 -0.009 0.000 0.189 21 G HA3 0.384 4.338 3.960 -0.009 0.000 0.189 21 G C 1.230 176.028 174.900 -0.170 0.000 1.342 21 G CA 0.355 45.368 45.100 -0.145 0.000 1.026 21 G HN 0.166 nan 8.290 nan 0.000 0.579 22 S N -0.258 115.366 115.700 -0.125 0.000 2.359 22 S HA -0.140 4.324 4.470 -0.009 0.000 0.223 22 S C 2.378 176.935 174.600 -0.072 0.000 1.039 22 S CA 1.991 60.130 58.200 -0.101 0.000 1.042 22 S CB -0.705 62.461 63.200 -0.056 0.000 0.915 22 S HN 0.751 nan 8.310 nan 0.000 0.439 23 G N 0.814 109.587 108.800 -0.045 0.000 2.425 23 G HA2 0.100 4.054 3.960 -0.009 0.000 0.213 23 G HA3 0.100 4.054 3.960 -0.009 0.000 0.213 23 G C 1.488 176.366 174.900 -0.037 0.000 1.201 23 G CA 0.790 45.874 45.100 -0.026 0.000 0.799 23 G HN 0.566 nan 8.290 nan 0.000 0.534 24 G N 1.354 110.127 108.800 -0.046 0.000 2.631 24 G HA2 -0.300 3.655 3.960 -0.009 0.000 0.219 24 G HA3 -0.300 3.655 3.960 -0.009 0.000 0.219 24 G C 1.829 176.684 174.900 -0.074 0.000 1.214 24 G CA 1.156 46.222 45.100 -0.056 0.000 0.785 24 G HN 0.401 nan 8.290 nan 0.000 0.596 25 L N 0.699 121.855 121.223 -0.112 0.000 2.079 25 L HA -0.098 4.236 4.340 -0.009 0.000 0.210 25 L C 3.448 180.280 176.870 -0.063 0.000 1.081 25 L CA 1.082 55.853 54.840 -0.114 0.000 0.752 25 L CB -0.554 41.387 42.059 -0.196 0.000 0.896 25 L HN 0.350 nan 8.230 nan 0.000 0.433 26 A N 0.165 122.954 122.820 -0.052 0.000 1.902 26 A HA -0.154 4.161 4.320 -0.009 0.000 0.217 26 A C 2.571 180.145 177.584 -0.018 0.000 1.181 26 A CA 1.761 53.781 52.037 -0.027 0.000 0.623 26 A CB -0.678 18.308 19.000 -0.025 0.000 0.818 26 A HN 0.395 nan 8.150 nan 0.000 0.443 27 A N -0.055 122.755 122.820 -0.016 0.000 1.858 27 A HA 0.149 4.463 4.320 -0.009 0.000 0.216 27 A C 2.554 180.141 177.584 0.004 0.000 1.190 27 A CA 2.304 54.343 52.037 0.003 0.000 0.617 27 A CB -1.218 17.783 19.000 0.001 0.000 0.827 27 A HN 1.090 nan 8.150 nan 0.000 0.443 28 A N -0.068 122.737 122.820 -0.026 0.000 1.859 28 A HA -0.232 4.083 4.320 -0.009 0.000 0.217 28 A C 2.065 179.623 177.584 -0.043 0.000 1.198 28 A CA 2.043 54.055 52.037 -0.042 0.000 0.629 28 A CB -0.610 18.350 19.000 -0.067 0.000 0.830 28 A HN 0.521 nan 8.150 nan 0.000 0.446 29 K N -0.811 119.561 120.400 -0.047 0.000 2.442 29 K HA -0.091 4.223 4.320 -0.009 0.000 0.198 29 K C 1.657 178.213 176.600 -0.074 0.000 1.044 29 K CA 1.093 57.345 56.287 -0.059 0.000 0.948 29 K CB 0.051 32.522 32.500 -0.048 0.000 0.762 29 K HN 0.467 nan 8.250 nan 0.000 0.472 30 E N -0.362 119.812 120.200 -0.043 0.000 2.206 30 E HA 0.066 4.410 4.350 -0.009 0.000 0.195 30 E C 1.908 178.512 176.600 0.006 0.000 0.935 30 E CA 0.471 56.845 56.400 -0.042 0.000 0.875 30 E CB 0.181 29.905 29.700 0.039 0.000 0.841 30 E HN 0.200 nan 8.360 nan 0.000 0.477 31 A N 1.993 124.863 122.820 0.083 0.000 1.841 31 A HA -0.183 4.131 4.320 -0.009 0.000 0.216 31 A C 2.437 180.007 177.584 -0.022 0.000 1.199 31 A CA 2.533 54.656 52.037 0.143 0.000 0.621 31 A CB -0.949 18.109 19.000 0.097 0.000 0.835 31 A HN 0.257 nan 8.150 nan 0.000 0.445 32 A N -1.278 121.496 122.820 -0.077 0.000 1.927 32 A HA -0.317 3.997 4.320 -0.009 0.000 0.220 32 A C 2.110 179.615 177.584 -0.131 0.000 1.185 32 A CA 2.544 54.521 52.037 -0.101 0.000 0.639 32 A CB -0.712 18.237 19.000 -0.084 0.000 0.820 32 A HN 0.585 nan 8.150 nan 0.000 0.451 33 Q N -0.990 118.684 119.800 -0.210 0.000 2.197 33 Q HA -0.199 4.136 4.340 -0.009 0.000 0.211 33 Q C -0.012 175.750 176.000 -0.397 0.000 0.993 33 Q CA 1.689 57.273 55.803 -0.365 0.000 0.883 33 Q CB -0.516 27.872 28.738 -0.583 0.000 0.916 33 Q HN 0.733 nan 8.270 nan 0.000 0.418 34 Y N -0.182 120.107 120.300 -0.018 0.000 2.880 34 Y HA 0.417 4.962 4.550 -0.009 0.000 0.386 34 Y C 0.921 176.787 175.900 -0.056 0.000 1.172 34 Y CA -0.618 57.478 58.100 -0.007 0.000 1.770 34 Y CB 0.062 38.558 38.460 0.061 0.000 1.809 34 Y HN 0.158 nan 8.280 nan 0.000 0.472 35 G N 1.764 110.579 108.800 0.026 0.000 2.357 35 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.282 35 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.282 35 G C 0.085 174.946 174.900 -0.065 0.000 0.910 35 G CA 0.186 45.280 45.100 -0.011 0.000 1.267 35 G HN 0.185 nan 8.290 nan 0.000 0.476 36 K N -0.404 119.924 120.400 -0.120 0.000 2.400 36 K HA 0.503 4.818 4.320 -0.009 0.000 0.246 36 K C -0.096 176.441 176.600 -0.104 0.000 0.995 36 K CA -1.079 55.089 56.287 -0.199 0.000 0.840 36 K CB 1.805 34.021 32.500 -0.473 0.000 1.293 36 K HN 0.221 nan 8.250 nan 0.000 0.445 37 K N 2.196 122.561 120.400 -0.060 0.000 2.357 37 K HA 0.215 4.530 4.320 -0.009 0.000 0.251 37 K C -0.625 176.052 176.600 0.128 0.000 1.069 37 K CA -0.357 55.965 56.287 0.059 0.000 0.994 37 K CB 0.602 33.146 32.500 0.073 0.000 1.411 37 K HN 0.409 nan 8.250 nan 0.000 0.450 38 V N 3.551 123.482 119.914 0.029 0.000 2.713 38 V HA 0.629 4.744 4.120 -0.009 0.000 0.307 38 V C -0.894 175.062 176.094 -0.230 0.000 1.052 38 V CA -0.853 61.405 62.300 -0.071 0.000 0.967 38 V CB 1.705 33.472 31.823 -0.092 0.000 1.019 38 V HN 0.855 nan 8.190 nan 0.000 0.459 39 M N 5.217 124.548 119.600 -0.449 0.000 2.326 39 M HA 0.618 5.093 4.480 -0.009 0.000 0.292 39 M C -2.101 173.965 176.300 -0.389 0.000 1.081 39 M CA -0.537 54.386 55.300 -0.628 0.000 0.919 39 M CB 2.039 33.800 32.600 -1.397 0.000 1.634 39 M HN 0.603 nan 8.290 nan 0.000 0.451 40 V N 5.925 125.699 119.914 -0.235 0.000 2.459 40 V HA 0.498 4.612 4.120 -0.009 0.000 0.295 40 V C -0.483 175.576 176.094 -0.058 0.000 1.029 40 V CA -0.630 61.596 62.300 -0.123 0.000 0.874 40 V CB 1.805 33.594 31.823 -0.056 0.000 0.985 40 V HN 0.766 nan 8.190 nan 0.000 0.438 41 L N 4.341 125.516 121.223 -0.080 0.000 2.294 41 L HA 0.609 4.943 4.340 -0.009 0.000 0.283 41 L C -0.903 175.988 176.870 0.034 0.000 1.015 41 L CA -0.270 54.542 54.840 -0.045 0.000 0.831 41 L CB 1.541 43.530 42.059 -0.117 0.000 1.217 41 L HN 0.619 nan 8.230 nan 0.000 0.420 42 D N 2.833 123.337 120.400 0.173 0.000 2.649 42 D HA 0.602 5.236 4.640 -0.009 0.000 0.249 42 D C -1.585 174.856 176.300 0.235 0.000 1.112 42 D CA -0.120 53.980 54.000 0.166 0.000 0.850 42 D CB 1.899 42.789 40.800 0.149 0.000 1.399 42 D HN 0.221 nan 8.370 nan 0.000 0.503 43 F N 3.283 123.237 119.950 0.006 0.000 2.608 43 F HA 0.556 5.078 4.527 -0.009 0.000 0.309 43 F C -1.622 174.176 175.800 -0.003 0.000 1.103 43 F CA -0.683 57.331 58.000 0.024 0.000 0.954 43 F CB 1.741 40.789 39.000 0.081 0.000 1.267 43 F HN 0.151 nan 8.300 nan 0.000 0.444 44 V N 3.583 123.113 119.914 -0.640 0.000 2.357 44 V HA 0.340 4.455 4.120 -0.009 0.000 0.284 44 V C -0.295 175.574 176.094 -0.375 0.000 1.018 44 V CA -0.659 61.364 62.300 -0.461 0.000 0.841 44 V CB 1.687 33.028 31.823 -0.803 0.000 0.991 44 V HN 0.819 nan 8.190 nan 0.000 0.437 45 T N 4.130 118.684 114.554 0.000 0.000 2.794 45 T HA 0.440 4.785 4.350 -0.009 0.000 0.296 45 T C -2.310 172.346 174.700 -0.073 0.000 0.949 45 T CA -1.604 60.560 62.100 0.107 0.000 1.101 45 T CB 0.947 69.935 68.868 0.201 0.000 0.905 45 T HN 0.390 nan 8.240 nan 0.000 0.516 46 P HA 0.089 nan 4.420 nan 0.000 0.266 46 P C 0.627 177.926 177.300 -0.001 0.000 1.193 46 P CA -0.043 63.003 63.100 -0.090 0.000 0.770 46 P CB 0.255 31.935 31.700 -0.033 0.000 0.836 47 T N 0.606 115.185 114.554 0.041 0.000 2.860 47 T HA 0.148 4.492 4.350 -0.009 0.000 0.299 47 T C -1.700 173.068 174.700 0.112 0.000 1.045 47 T CA -1.368 60.817 62.100 0.141 0.000 1.071 47 T CB -0.077 68.922 68.868 0.218 0.000 0.985 47 T HN 0.200 nan 8.240 nan 0.000 0.537 48 P HA -0.032 nan 4.420 nan 0.000 0.221 48 P C 0.843 178.164 177.300 0.035 0.000 1.141 48 P CA 0.538 63.663 63.100 0.042 0.000 0.794 48 P CB 0.034 31.715 31.700 -0.031 0.000 0.764 49 L N -3.257 118.018 121.223 0.086 0.000 2.693 49 L HA 0.384 4.718 4.340 -0.009 0.000 0.235 49 L C 1.703 178.622 176.870 0.081 0.000 1.127 49 L CA 0.968 55.856 54.840 0.079 0.000 0.914 49 L CB -0.742 41.386 42.059 0.115 0.000 1.193 49 L HN 0.132 nan 8.230 nan 0.000 0.502 50 G N -1.485 107.360 108.800 0.075 0.000 2.307 50 G HA2 -0.255 3.699 3.960 -0.009 0.000 0.210 50 G HA3 -0.255 3.699 3.960 -0.009 0.000 0.210 50 G C 0.717 175.655 174.900 0.063 0.000 1.005 50 G CA 0.138 45.274 45.100 0.059 0.000 0.634 50 G HN 0.214 nan 8.290 nan 0.000 0.496 51 T N 3.012 117.638 114.554 0.119 0.000 2.934 51 T HA 0.435 4.780 4.350 -0.009 0.000 0.321 51 T C 0.511 175.246 174.700 0.057 0.000 1.080 51 T CA 1.187 63.389 62.100 0.170 0.000 1.132 51 T CB 0.298 69.348 68.868 0.304 0.000 1.039 51 T HN 0.975 nan 8.240 nan 0.000 0.543 52 R N 0.983 121.510 120.500 0.044 0.000 2.716 52 R HA 0.646 4.981 4.340 -0.009 0.000 0.271 52 R C -1.891 174.391 176.300 -0.030 0.000 1.028 52 R CA -1.243 54.648 56.100 -0.348 0.000 0.883 52 R CB 1.228 31.331 30.300 -0.327 0.000 1.250 52 R HN 0.714 nan 8.270 nan 0.000 0.465 53 W N -0.594 120.693 121.300 -0.021 0.000 2.962 53 W HA 0.767 5.422 4.660 -0.009 0.000 0.405 53 W C -0.727 175.773 176.519 -0.033 0.000 1.121 53 W CA -0.956 56.381 57.345 -0.012 0.000 1.164 53 W CB 0.033 29.496 29.460 0.006 0.000 1.489 53 W HN 0.837 nan 8.180 nan 0.000 0.599 54 G N 0.801 109.771 108.800 0.284 0.000 2.535 54 G HA2 0.472 4.426 3.960 -0.009 0.000 0.303 54 G HA3 0.472 4.426 3.960 -0.009 0.000 0.303 54 G C -0.923 174.070 174.900 0.156 0.000 1.237 54 G CA -1.153 44.041 45.100 0.158 0.000 0.986 54 G HN 0.820 nan 8.290 nan 0.000 0.494 55 L N -0.169 121.089 121.223 0.058 0.000 2.506 55 L HA 0.368 4.703 4.340 -0.009 0.000 0.281 55 L C 1.368 178.187 176.870 -0.086 0.000 1.228 55 L CA 1.765 56.567 54.840 -0.063 0.000 0.850 55 L CB 0.879 42.787 42.059 -0.251 0.000 1.110 55 L HN 0.960 nan 8.230 nan 0.000 0.496 56 G N 1.794 110.465 108.800 -0.214 0.000 3.110 56 G HA2 0.130 4.085 3.960 -0.009 0.000 0.205 56 G HA3 0.130 4.085 3.960 -0.009 0.000 0.205 56 G C 0.435 175.167 174.900 -0.279 0.000 1.019 56 G CA -0.032 44.837 45.100 -0.385 0.000 0.826 56 G HN 1.607 nan 8.290 nan 0.000 0.481 57 G N -0.955 107.789 108.800 -0.093 0.000 2.730 57 G HA2 0.208 4.162 3.960 -0.009 0.000 0.686 57 G HA3 0.208 4.162 3.960 -0.009 0.000 0.686 57 G C 0.781 175.659 174.900 -0.037 0.000 1.343 57 G CA 0.427 45.504 45.100 -0.038 0.000 0.826 57 G HN 1.217 nan 8.290 nan 0.000 0.582 58 T N -0.196 114.359 114.554 0.002 0.000 2.624 58 T HA -0.382 3.962 4.350 -0.009 0.000 0.266 58 T C 2.594 177.205 174.700 -0.147 0.000 1.050 58 T CA 2.918 64.982 62.100 -0.061 0.000 1.163 58 T CB -0.714 68.161 68.868 0.012 0.000 0.861 58 T HN 1.378 nan 8.240 nan 0.000 0.443 59 c N 1.036 119.573 118.600 -0.105 0.000 2.413 59 c HA -0.075 4.490 4.570 -0.009 0.000 0.276 59 c C 2.813 176.799 174.090 -0.172 0.000 1.236 59 c CA 0.890 57.148 56.329 -0.119 0.000 1.735 59 c CB -1.301 41.165 42.510 -0.073 0.000 2.031 59 c HN 0.443 nan 8.230 nan 0.000 0.474 60 V N 1.942 121.762 119.914 -0.157 0.000 2.307 60 V HA -0.168 3.947 4.120 -0.009 0.000 0.245 60 V C 2.293 178.264 176.094 -0.206 0.000 1.045 60 V CA 2.436 64.652 62.300 -0.141 0.000 1.024 60 V CB -0.708 31.064 31.823 -0.085 0.000 0.651 60 V HN 0.600 nan 8.190 nan 0.000 0.449 61 N N 0.445 118.978 118.700 -0.277 0.000 2.305 61 N HA -0.016 4.718 4.740 -0.009 0.000 0.179 61 N C 1.057 176.232 175.510 -0.559 0.000 1.019 61 N CA 1.743 54.543 53.050 -0.415 0.000 0.869 61 N CB 0.674 38.795 38.487 -0.609 0.000 1.000 61 N HN 0.553 nan 8.380 nan 0.000 0.431 62 V N -2.989 116.570 119.914 -0.592 0.000 2.864 62 V HA 0.682 4.796 4.120 -0.009 0.000 0.378 62 V C 0.227 176.138 176.094 -0.305 0.000 1.346 62 V CA -0.371 61.682 62.300 -0.413 0.000 1.328 62 V CB 0.545 32.065 31.823 -0.506 0.000 1.361 62 V HN 0.164 nan 8.190 nan 0.000 0.641 63 G N -0.229 108.303 108.800 -0.447 0.000 3.418 63 G HA2 0.228 4.183 3.960 -0.009 0.000 0.179 63 G HA3 0.228 4.183 3.960 -0.009 0.000 0.179 63 G C 0.900 175.621 174.900 -0.298 0.000 1.212 63 G CA 0.662 45.609 45.100 -0.255 0.000 0.935 63 G HN 0.310 nan 8.290 nan 0.000 0.716 64 c N 1.103 119.615 118.600 -0.146 0.000 2.336 64 c HA -0.102 4.462 4.570 -0.009 0.000 0.275 64 c C 2.772 176.730 174.090 -0.219 0.000 1.175 64 c CA 0.798 57.051 56.329 -0.127 0.000 1.771 64 c CB -1.389 41.074 42.510 -0.078 0.000 2.030 64 c HN 0.429 nan 8.230 nan 0.000 0.442 65 I N 2.654 123.091 120.570 -0.221 0.000 2.069 65 I HA -0.139 4.025 4.170 -0.009 0.000 0.237 65 I C 0.253 176.200 176.117 -0.283 0.000 1.053 65 I CA 1.941 63.118 61.300 -0.205 0.000 1.311 65 I CB -2.923 34.985 38.000 -0.153 0.000 1.030 65 I HN 0.254 nan 8.210 nan 0.000 0.398 66 P HA -0.210 nan 4.420 nan 0.000 0.215 66 P C 1.689 178.683 177.300 -0.511 0.000 1.153 66 P CA 1.673 64.456 63.100 -0.529 0.000 0.853 66 P CB -0.135 31.044 31.700 -0.867 0.000 0.788 67 K N 1.196 121.248 120.400 -0.580 0.000 1.991 67 K HA -0.204 4.110 4.320 -0.009 0.000 0.212 67 K C 2.206 178.742 176.600 -0.108 0.000 1.049 67 K CA 2.065 58.269 56.287 -0.139 0.000 0.932 67 K CB -0.713 31.799 32.500 0.019 0.000 0.717 67 K HN -0.119 nan 8.250 nan 0.000 0.441 68 K N 1.029 121.312 120.400 -0.196 0.000 2.063 68 K HA -0.066 4.248 4.320 -0.009 0.000 0.208 68 K C 2.324 178.828 176.600 -0.160 0.000 1.048 68 K CA 1.256 57.403 56.287 -0.235 0.000 0.928 68 K CB -0.349 31.917 32.500 -0.391 0.000 0.713 68 K HN 0.227 nan 8.250 nan 0.000 0.442 69 L N -0.108 120.996 121.223 -0.199 0.000 1.989 69 L HA -0.204 4.130 4.340 -0.009 0.000 0.211 69 L C 2.568 179.304 176.870 -0.223 0.000 1.071 69 L CA 1.734 56.460 54.840 -0.191 0.000 0.749 69 L CB -0.380 41.571 42.059 -0.180 0.000 0.890 69 L HN 0.291 nan 8.230 nan 0.000 0.431 70 M N -1.374 118.026 119.600 -0.332 0.000 2.213 70 M HA -0.230 4.245 4.480 -0.009 0.000 0.263 70 M C 2.326 178.409 176.300 -0.363 0.000 1.062 70 M CA 1.502 56.501 55.300 -0.502 0.000 1.105 70 M CB -0.722 31.249 32.600 -1.047 0.000 1.385 70 M HN 0.304 nan 8.290 nan 0.000 0.417 71 H N 0.419 119.321 119.070 -0.281 0.000 2.421 71 H HA -0.184 4.366 4.556 -0.009 0.000 0.298 71 H C 1.973 177.295 175.328 -0.010 0.000 1.087 71 H CA 1.986 58.038 56.048 0.007 0.000 1.330 71 H CB -0.072 29.759 29.762 0.116 0.000 1.388 71 H HN 0.306 nan 8.280 nan 0.000 0.526 72 Q N 0.351 120.010 119.800 -0.235 0.000 2.167 72 Q HA 0.025 4.359 4.340 -0.009 0.000 0.202 72 Q C 2.311 178.203 176.000 -0.180 0.000 0.970 72 Q CA 1.559 57.215 55.803 -0.244 0.000 0.855 72 Q CB -0.584 28.052 28.738 -0.171 0.000 0.911 72 Q HN 0.534 nan 8.270 nan 0.000 0.438 73 A N 0.411 123.136 122.820 -0.158 0.000 1.877 73 A HA -0.029 4.286 4.320 -0.009 0.000 0.216 73 A C 2.317 179.832 177.584 -0.114 0.000 1.186 73 A CA 1.845 53.809 52.037 -0.122 0.000 0.620 73 A CB -1.238 17.674 19.000 -0.146 0.000 0.822 73 A HN 0.529 nan 8.150 nan 0.000 0.443 74 A N -0.341 122.424 122.820 -0.092 0.000 1.902 74 A HA -0.044 4.270 4.320 -0.009 0.000 0.217 74 A C 2.194 179.749 177.584 -0.048 0.000 1.181 74 A CA 1.494 53.516 52.037 -0.027 0.000 0.623 74 A CB -0.590 18.474 19.000 0.107 0.000 0.818 74 A HN 0.474 nan 8.150 nan 0.000 0.443 75 L N -1.086 120.065 121.223 -0.120 0.000 2.017 75 L HA -0.165 4.169 4.340 -0.009 0.000 0.208 75 L C 2.479 179.310 176.870 -0.064 0.000 1.073 75 L CA 0.719 55.496 54.840 -0.105 0.000 0.745 75 L CB -0.498 41.449 42.059 -0.187 0.000 0.894 75 L HN 0.290 nan 8.230 nan 0.000 0.432 76 L N 0.211 121.388 121.223 -0.077 0.000 2.042 76 L HA -0.138 4.197 4.340 -0.009 0.000 0.210 76 L C 2.581 179.430 176.870 -0.035 0.000 1.076 76 L CA 2.069 56.873 54.840 -0.059 0.000 0.749 76 L CB -1.810 40.213 42.059 -0.060 0.000 0.893 76 L HN 0.223 nan 8.230 nan 0.000 0.432 77 G N -1.322 107.463 108.800 -0.025 0.000 2.459 77 G HA2 -0.391 3.564 3.960 -0.009 0.000 0.217 77 G HA3 -0.391 3.564 3.960 -0.009 0.000 0.217 77 G C 1.479 176.379 174.900 -0.001 0.000 1.183 77 G CA 0.964 46.062 45.100 -0.002 0.000 0.776 77 G HN 0.441 nan 8.290 nan 0.000 0.552 78 Q N 0.888 120.684 119.800 -0.007 0.000 2.135 78 Q HA 0.029 4.364 4.340 -0.009 0.000 0.204 78 Q C 2.543 178.542 176.000 -0.002 0.000 0.981 78 Q CA 2.157 57.955 55.803 -0.007 0.000 0.856 78 Q CB -0.626 28.101 28.738 -0.019 0.000 0.902 78 Q HN 0.401 nan 8.270 nan 0.000 0.425 79 A N 0.161 122.976 122.820 -0.008 0.000 1.933 79 A HA -0.112 4.203 4.320 -0.009 0.000 0.218 79 A C 2.094 179.670 177.584 -0.013 0.000 1.175 79 A CA 1.346 53.377 52.037 -0.010 0.000 0.628 79 A CB -0.761 18.214 19.000 -0.042 0.000 0.814 79 A HN 0.474 nan 8.150 nan 0.000 0.444 80 L N -0.427 120.784 121.223 -0.019 0.000 2.189 80 L HA -0.265 4.070 4.340 -0.009 0.000 0.214 80 L C 2.849 179.734 176.870 0.025 0.000 1.097 80 L CA 1.251 56.083 54.840 -0.012 0.000 0.764 80 L CB -0.405 41.653 42.059 -0.002 0.000 0.900 80 L HN 0.465 nan 8.230 nan 0.000 0.436 81 Q N -0.464 119.355 119.800 0.032 0.000 2.062 81 Q HA -0.148 4.186 4.340 -0.009 0.000 0.196 81 Q C 1.717 177.763 176.000 0.077 0.000 0.967 81 Q CA 1.206 57.037 55.803 0.046 0.000 0.832 81 Q CB -0.208 28.548 28.738 0.030 0.000 0.899 81 Q HN 0.575 nan 8.270 nan 0.000 0.442 82 D N 0.936 121.392 120.400 0.094 0.000 2.219 82 D HA -0.091 4.543 4.640 -0.009 0.000 0.205 82 D C 2.069 178.561 176.300 0.321 0.000 0.970 82 D CA 1.239 55.353 54.000 0.189 0.000 0.851 82 D CB 0.138 41.068 40.800 0.217 0.000 0.943 82 D HN 0.199 nan 8.370 nan 0.000 0.488 83 S N 1.526 117.358 115.700 0.219 0.000 2.353 83 S HA -0.202 4.262 4.470 -0.009 0.000 0.222 83 S C 1.910 176.754 174.600 0.407 0.000 1.035 83 S CA 0.549 58.924 58.200 0.292 0.000 1.025 83 S CB -0.479 62.746 63.200 0.042 0.000 0.902 83 S HN 0.204 nan 8.310 nan 0.000 0.440 84 R N 2.257 122.910 120.500 0.255 0.000 2.206 84 R HA -0.227 4.108 4.340 -0.009 0.000 0.240 84 R C 2.141 178.537 176.300 0.161 0.000 1.117 84 R CA 2.287 58.504 56.100 0.195 0.000 0.915 84 R CB -1.117 29.254 30.300 0.117 0.000 0.888 84 R HN 0.590 nan 8.270 nan 0.000 0.432 85 N N -0.656 118.101 118.700 0.096 0.000 2.334 85 N HA -0.183 4.551 4.740 -0.009 0.000 0.187 85 N C 1.163 176.636 175.510 -0.062 0.000 1.016 85 N CA 1.128 54.169 53.050 -0.015 0.000 0.879 85 N CB -0.202 38.227 38.487 -0.096 0.000 0.965 85 N HN 0.323 nan 8.380 nan 0.000 0.438 86 Y N -0.435 119.943 120.300 0.129 0.000 2.511 86 Y HA 0.245 4.789 4.550 -0.009 0.000 0.279 86 Y C 1.506 177.453 175.900 0.077 0.000 1.157 86 Y CA 0.293 58.474 58.100 0.134 0.000 1.300 86 Y CB 0.337 38.928 38.460 0.219 0.000 1.052 86 Y HN 0.120 nan 8.280 nan 0.000 0.529 87 G N -1.353 107.551 108.800 0.172 0.000 2.237 87 G HA2 -0.201 3.753 3.960 -0.009 0.000 0.153 87 G HA3 -0.201 3.753 3.960 -0.009 0.000 0.153 87 G C -0.896 173.873 174.900 -0.218 0.000 1.039 87 G CA -0.785 44.289 45.100 -0.044 0.000 0.719 87 G HN 0.186 nan 8.290 nan 0.000 0.491 88 W N 0.748 122.086 121.300 0.063 0.000 2.656 88 W HA 0.650 5.305 4.660 -0.009 0.000 0.327 88 W C 0.240 176.780 176.519 0.035 0.000 1.041 88 W CA -1.150 56.222 57.345 0.045 0.000 1.229 88 W CB 1.286 30.773 29.460 0.046 0.000 1.397 88 W HN -0.148 nan 8.180 nan 0.000 0.479 89 K N 3.301 123.829 120.400 0.212 0.000 2.316 89 K HA 0.455 4.769 4.320 -0.009 0.000 0.289 89 K C -0.579 176.110 176.600 0.148 0.000 1.070 89 K CA -0.352 56.017 56.287 0.137 0.000 0.928 89 K CB 1.194 33.744 32.500 0.082 0.000 1.039 89 K HN 0.472 nan 8.250 nan 0.000 0.480 90 V N 1.549 121.535 119.914 0.120 0.000 3.147 90 V HA 0.172 4.287 4.120 -0.009 0.000 0.299 90 V C -0.869 175.266 176.094 0.068 0.000 1.302 90 V CA -1.006 61.350 62.300 0.093 0.000 1.015 90 V CB 2.129 34.008 31.823 0.095 0.000 1.086 90 V HN 0.864 nan 8.190 nan 0.000 0.437 91 E N 2.805 123.037 120.200 0.053 0.000 2.598 91 E HA -0.108 4.237 4.350 -0.009 0.000 0.273 91 E C 0.598 177.225 176.600 0.044 0.000 1.029 91 E CA 1.479 57.904 56.400 0.043 0.000 0.985 91 E CB 0.511 30.233 29.700 0.037 0.000 0.988 91 E HN 0.764 nan 8.360 nan 0.000 0.460 92 E N 0.992 121.215 120.200 0.038 0.000 2.442 92 E HA 0.056 4.400 4.350 -0.009 0.000 0.195 92 E C -0.459 176.161 176.600 0.034 0.000 1.030 92 E CA 0.590 57.012 56.400 0.036 0.000 0.869 92 E CB 0.448 30.166 29.700 0.030 0.000 0.857 92 E HN 0.404 nan 8.360 nan 0.000 0.505 93 T N 0.691 115.266 114.554 0.035 0.000 3.223 93 T HA 0.183 4.528 4.350 -0.009 0.000 0.334 93 T C -0.629 174.095 174.700 0.040 0.000 0.940 93 T CA -0.381 61.741 62.100 0.036 0.000 1.272 93 T CB 1.162 70.049 68.868 0.032 0.000 0.982 93 T HN -0.193 nan 8.240 nan 0.000 0.512 94 V N 3.774 123.715 119.914 0.044 0.000 2.834 94 V HA 0.455 4.570 4.120 -0.009 0.000 0.301 94 V C 0.340 176.472 176.094 0.064 0.000 1.066 94 V CA -0.399 61.930 62.300 0.048 0.000 1.052 94 V CB 1.225 33.075 31.823 0.046 0.000 1.021 94 V HN 0.515 nan 8.190 nan 0.000 0.480 95 K N 1.585 122.025 120.400 0.065 0.000 2.185 95 K HA 0.494 4.808 4.320 -0.009 0.000 0.240 95 K C -0.922 175.750 176.600 0.120 0.000 0.983 95 K CA -0.787 55.553 56.287 0.088 0.000 0.873 95 K CB 1.819 34.357 32.500 0.064 0.000 1.118 95 K HN 0.812 nan 8.250 nan 0.000 0.441 96 H N -0.142 118.964 119.070 0.061 0.000 2.524 96 H HA 0.219 4.769 4.556 -0.009 0.000 0.353 96 H C -1.270 174.117 175.328 0.099 0.000 1.136 96 H CA -0.440 55.653 56.048 0.074 0.000 1.193 96 H CB 1.372 31.190 29.762 0.094 0.000 1.558 96 H HN 0.400 nan 8.280 nan 0.000 0.515 97 D N 4.942 124.919 120.400 -0.705 0.000 2.427 97 D HA -0.051 4.584 4.640 -0.009 0.000 0.226 97 D C 0.530 176.651 176.300 -0.299 0.000 1.076 97 D CA -0.420 53.377 54.000 -0.339 0.000 0.849 97 D CB 0.446 41.110 40.800 -0.226 0.000 1.052 97 D HN 0.706 nan 8.370 nan 0.000 0.515 98 W N 4.595 125.844 121.300 -0.085 0.000 2.392 98 W HA -0.144 4.510 4.660 -0.009 0.000 0.279 98 W C 0.426 176.958 176.519 0.022 0.000 1.225 98 W CA 0.756 58.143 57.345 0.070 0.000 1.233 98 W CB 0.359 29.886 29.460 0.111 0.000 1.122 98 W HN 0.427 nan 8.180 nan 0.000 0.561 99 D N 0.335 120.794 120.400 0.099 0.000 2.137 99 D HA -0.128 4.507 4.640 -0.009 0.000 0.202 99 D C 2.098 178.332 176.300 -0.111 0.000 0.970 99 D CA 1.250 55.250 54.000 -0.001 0.000 0.837 99 D CB -0.245 40.613 40.800 0.097 0.000 0.981 99 D HN 0.013 nan 8.370 nan 0.000 0.475 100 R N 0.339 120.773 120.500 -0.109 0.000 2.096 100 R HA 0.004 4.339 4.340 -0.009 0.000 0.235 100 R C 2.164 178.373 176.300 -0.152 0.000 1.127 100 R CA 0.868 56.896 56.100 -0.119 0.000 0.968 100 R CB -0.481 29.744 30.300 -0.126 0.000 0.861 100 R HN 0.182 nan 8.270 nan 0.000 0.440 101 M N -0.508 118.972 119.600 -0.201 0.000 2.067 101 M HA -0.182 4.293 4.480 -0.009 0.000 0.260 101 M C 1.464 177.596 176.300 -0.278 0.000 1.069 101 M CA 1.645 56.827 55.300 -0.197 0.000 1.117 101 M CB -0.097 32.434 32.600 -0.117 0.000 1.334 101 M HN 0.102 nan 8.290 nan 0.000 0.407 102 I N 0.328 120.637 120.570 -0.435 0.000 2.163 102 I HA -0.296 3.868 4.170 -0.009 0.000 0.243 102 I C 2.224 178.228 176.117 -0.189 0.000 1.085 102 I CA 1.590 62.670 61.300 -0.366 0.000 1.347 102 I CB -1.738 36.019 38.000 -0.405 0.000 1.044 102 I HN 0.472 nan 8.210 nan 0.000 0.408 103 E N 0.889 120.996 120.200 -0.155 0.000 2.048 103 E HA -0.278 4.067 4.350 -0.009 0.000 0.202 103 E C 2.285 178.838 176.600 -0.079 0.000 1.021 103 E CA 1.982 58.329 56.400 -0.089 0.000 0.825 103 E CB -0.018 29.637 29.700 -0.074 0.000 0.756 103 E HN 0.483 nan 8.360 nan 0.000 0.454 104 A N 0.267 123.031 122.820 -0.094 0.000 1.933 104 A HA -0.150 4.165 4.320 -0.009 0.000 0.218 104 A C 2.389 179.933 177.584 -0.067 0.000 1.175 104 A CA 1.424 53.414 52.037 -0.078 0.000 0.628 104 A CB -0.594 18.352 19.000 -0.089 0.000 0.814 104 A HN 0.215 nan 8.150 nan 0.000 0.444 105 V N -0.272 119.585 119.914 -0.094 0.000 2.229 105 V HA -0.222 3.893 4.120 -0.009 0.000 0.243 105 V C 2.641 178.714 176.094 -0.035 0.000 1.042 105 V CA 1.979 64.233 62.300 -0.077 0.000 1.000 105 V CB -0.688 31.058 31.823 -0.128 0.000 0.637 105 V HN 0.527 nan 8.190 nan 0.000 0.446 106 Q N -0.142 119.632 119.800 -0.045 0.000 2.308 106 Q HA -0.244 4.091 4.340 -0.009 0.000 0.209 106 Q C 1.986 177.990 176.000 0.008 0.000 0.985 106 Q CA 1.733 57.529 55.803 -0.011 0.000 0.881 106 Q CB -0.840 27.896 28.738 -0.002 0.000 0.917 106 Q HN 0.680 nan 8.270 nan 0.000 0.443 107 N N 0.015 118.718 118.700 0.005 0.000 2.039 107 N HA -0.172 4.562 4.740 -0.009 0.000 0.193 107 N C 1.707 177.260 175.510 0.070 0.000 1.044 107 N CA 1.578 54.640 53.050 0.020 0.000 0.847 107 N CB -0.294 38.194 38.487 0.001 0.000 1.030 107 N HN 0.431 nan 8.380 nan 0.000 0.422 108 H N -0.207 118.839 119.070 -0.040 0.000 2.353 108 H HA -0.043 4.507 4.556 -0.009 0.000 0.300 108 H C 2.047 177.371 175.328 -0.007 0.000 1.090 108 H CA 1.428 57.458 56.048 -0.029 0.000 1.327 108 H CB -0.017 29.713 29.762 -0.054 0.000 1.383 108 H HN 0.238 nan 8.280 nan 0.000 0.508 109 I N 0.305 120.866 120.570 -0.015 0.000 2.163 109 I HA -0.247 3.918 4.170 -0.009 0.000 0.243 109 I C 2.938 179.048 176.117 -0.011 0.000 1.085 109 I CA 1.254 62.516 61.300 -0.064 0.000 1.347 109 I CB -0.708 37.270 38.000 -0.037 0.000 1.044 109 I HN 0.340 nan 8.210 nan 0.000 0.408 110 G N 0.282 109.099 108.800 0.027 0.000 2.476 110 G HA2 -0.373 3.582 3.960 -0.009 0.000 0.218 110 G HA3 -0.373 3.582 3.960 -0.009 0.000 0.218 110 G C 1.789 176.749 174.900 0.098 0.000 1.164 110 G CA 1.342 46.478 45.100 0.060 0.000 0.768 110 G HN 0.478 nan 8.290 nan 0.000 0.560 111 S N 0.434 116.180 115.700 0.077 0.000 2.359 111 S HA -0.095 4.369 4.470 -0.009 0.000 0.224 111 S C 2.476 177.171 174.600 0.158 0.000 1.035 111 S CA 1.536 59.838 58.200 0.170 0.000 1.018 111 S CB -0.394 62.885 63.200 0.131 0.000 0.876 111 S HN 0.340 nan 8.310 nan 0.000 0.448 112 L N 1.584 122.774 121.223 -0.055 0.000 1.989 112 L HA -0.140 4.195 4.340 -0.009 0.000 0.211 112 L C 2.718 179.641 176.870 0.088 0.000 1.071 112 L CA 1.587 56.370 54.840 -0.095 0.000 0.749 112 L CB -1.103 40.882 42.059 -0.124 0.000 0.890 112 L HN 0.322 nan 8.230 nan 0.000 0.431 113 N N -0.614 118.166 118.700 0.134 0.000 2.133 113 N HA -0.278 4.456 4.740 -0.009 0.000 0.193 113 N C 1.436 177.054 175.510 0.179 0.000 1.012 113 N CA 1.874 55.022 53.050 0.165 0.000 0.871 113 N CB -0.414 38.161 38.487 0.147 0.000 1.011 113 N HN 0.545 nan 8.380 nan 0.000 0.435 114 W N 1.199 122.500 121.300 0.001 0.000 2.525 114 W HA 0.234 4.889 4.660 -0.009 0.000 0.288 114 W C 2.296 178.783 176.519 -0.054 0.000 1.200 114 W CA 1.136 58.473 57.345 -0.014 0.000 1.349 114 W CB -0.816 28.632 29.460 -0.019 0.000 1.102 114 W HN -0.023 nan 8.180 nan 0.000 0.558 115 G N -0.278 108.289 108.800 -0.388 0.000 2.462 115 G HA2 -0.342 3.613 3.960 -0.009 0.000 0.220 115 G HA3 -0.342 3.613 3.960 -0.009 0.000 0.220 115 G C 1.137 175.657 174.900 -0.634 0.000 1.121 115 G CA 1.320 45.992 45.100 -0.713 0.000 0.758 115 G HN 0.377 nan 8.290 nan 0.000 0.559 116 Y N 0.399 120.514 120.300 -0.308 0.000 2.243 116 Y HA 0.096 4.640 4.550 -0.009 0.000 0.293 116 Y C 2.954 178.672 175.900 -0.304 0.000 1.124 116 Y CA 0.652 58.588 58.100 -0.274 0.000 1.159 116 Y CB -0.140 38.180 38.460 -0.234 0.000 1.008 116 Y HN -0.060 nan 8.280 nan 0.000 0.527 117 R N 0.106 120.511 120.500 -0.157 0.000 2.143 117 R HA -0.201 4.134 4.340 -0.009 0.000 0.239 117 R C 2.188 178.375 176.300 -0.188 0.000 1.126 117 R CA 1.833 57.836 56.100 -0.161 0.000 0.927 117 R CB -1.461 28.788 30.300 -0.086 0.000 0.860 117 R HN 0.246 nan 8.270 nan 0.000 0.433 118 V N 1.303 121.005 119.914 -0.353 0.000 2.469 118 V HA -0.238 3.877 4.120 -0.009 0.000 0.251 118 V C 2.590 178.540 176.094 -0.240 0.000 1.064 118 V CA 1.751 63.855 62.300 -0.327 0.000 1.066 118 V CB -0.977 30.511 31.823 -0.559 0.000 0.667 118 V HN 0.390 nan 8.190 nan 0.000 0.461 119 A N 0.090 122.757 122.820 -0.255 0.000 1.883 119 A HA -0.166 4.148 4.320 -0.009 0.000 0.217 119 A C 2.223 179.738 177.584 -0.114 0.000 1.186 119 A CA 1.941 53.869 52.037 -0.182 0.000 0.624 119 A CB -0.489 18.411 19.000 -0.167 0.000 0.822 119 A HN 0.512 nan 8.150 nan 0.000 0.444 120 L N -1.262 119.904 121.223 -0.096 0.000 2.005 120 L HA -0.141 4.194 4.340 -0.009 0.000 0.207 120 L C 2.786 179.626 176.870 -0.048 0.000 1.072 120 L CA 1.634 56.434 54.840 -0.066 0.000 0.744 120 L CB -0.586 41.438 42.059 -0.059 0.000 0.895 120 L HN 0.415 nan 8.230 nan 0.000 0.433 121 R N 0.472 120.948 120.500 -0.041 0.000 2.170 121 R HA -0.228 4.107 4.340 -0.009 0.000 0.242 121 R C 2.092 178.370 176.300 -0.037 0.000 1.145 121 R CA 1.699 57.786 56.100 -0.022 0.000 0.984 121 R CB -0.128 30.164 30.300 -0.013 0.000 0.869 121 R HN 0.467 nan 8.270 nan 0.000 0.455 122 E N 0.449 120.611 120.200 -0.063 0.000 2.112 122 E HA -0.109 4.236 4.350 -0.009 0.000 0.190 122 E C 0.817 177.382 176.600 -0.058 0.000 0.979 122 E CA 0.778 57.139 56.400 -0.064 0.000 0.814 122 E CB 0.231 29.878 29.700 -0.090 0.000 0.762 122 E HN 0.219 nan 8.360 nan 0.000 0.460 123 K N 0.750 121.112 120.400 -0.064 0.000 2.469 123 K HA 0.074 4.389 4.320 -0.009 0.000 0.201 123 K C -0.450 176.120 176.600 -0.051 0.000 1.028 123 K CA -0.015 56.233 56.287 -0.065 0.000 1.170 123 K CB 0.272 32.725 32.500 -0.079 0.000 0.874 123 K HN 0.032 nan 8.250 nan 0.000 0.507 124 K N 0.665 121.044 120.400 -0.035 0.000 3.419 124 K HA -0.147 4.168 4.320 -0.009 0.000 0.272 124 K C -0.998 175.595 176.600 -0.011 0.000 0.973 124 K CA 0.119 56.397 56.287 -0.016 0.000 0.749 124 K CB -1.469 31.024 32.500 -0.012 0.000 1.403 124 K HN -0.032 nan 8.250 nan 0.000 0.456 125 V N 1.520 121.423 119.914 -0.018 0.000 2.448 125 V HA 0.235 4.350 4.120 -0.009 0.000 0.295 125 V C 0.531 176.618 176.094 -0.012 0.000 1.025 125 V CA -0.985 61.298 62.300 -0.028 0.000 0.859 125 V CB 1.939 33.732 31.823 -0.050 0.000 0.988 125 V HN 0.126 nan 8.190 nan 0.000 0.431 126 V N 5.499 125.393 119.914 -0.034 0.000 2.572 126 V HA 0.142 4.257 4.120 -0.009 0.000 0.291 126 V C -0.490 175.588 176.094 -0.028 0.000 1.039 126 V CA -0.110 62.169 62.300 -0.034 0.000 1.055 126 V CB 0.649 32.424 31.823 -0.079 0.000 0.969 126 V HN 0.761 nan 8.190 nan 0.000 0.482 127 Y N 4.590 124.826 120.300 -0.107 0.000 2.328 127 Y HA 0.681 5.226 4.550 -0.009 0.000 0.333 127 Y C -0.446 175.408 175.900 -0.077 0.000 0.958 127 Y CA -1.650 56.389 58.100 -0.101 0.000 1.167 127 Y CB 1.576 39.999 38.460 -0.062 0.000 1.151 127 Y HN 0.693 nan 8.280 nan 0.000 0.470 128 E N 4.544 124.484 120.200 -0.432 0.000 2.165 128 E HA 0.233 4.577 4.350 -0.009 0.000 0.266 128 E C -0.873 175.426 176.600 -0.502 0.000 0.889 128 E CA -0.348 55.760 56.400 -0.487 0.000 0.756 128 E CB 0.655 30.197 29.700 -0.264 0.000 1.131 128 E HN 0.748 nan 8.360 nan 0.000 0.411 129 N N 3.259 121.629 118.700 -0.551 0.000 3.103 129 N HA 0.249 4.984 4.740 -0.009 0.000 0.305 129 N C -1.167 174.440 175.510 0.162 0.000 1.232 129 N CA 0.010 52.971 53.050 -0.150 0.000 1.190 129 N CB -0.056 38.371 38.487 -0.100 0.000 1.461 129 N HN 0.391 nan 8.380 nan 0.000 0.538 130 A N 1.901 124.804 122.820 0.138 0.000 2.515 130 A HA 0.270 4.584 4.320 -0.009 0.000 0.296 130 A C -1.635 176.003 177.584 0.090 0.000 1.094 130 A CA -0.627 51.473 52.037 0.104 0.000 0.718 130 A CB 0.812 19.831 19.000 0.031 0.000 1.307 130 A HN 0.557 nan 8.150 nan 0.000 0.408 131 Y N 1.520 121.693 120.300 -0.212 0.000 2.436 131 Y HA 0.448 4.993 4.550 -0.010 0.000 0.343 131 Y C 0.969 176.816 175.900 -0.087 0.000 1.008 131 Y CA 0.509 58.518 58.100 -0.152 0.000 1.241 131 Y CB 0.536 38.785 38.460 -0.351 0.000 1.153 131 Y HN 0.824 nan 8.280 nan 0.000 0.521 132 G N 4.613 113.295 108.800 -0.197 0.000 2.539 132 G HA2 0.419 4.374 3.960 -0.009 0.000 0.258 132 G HA3 0.419 4.374 3.960 -0.009 0.000 0.258 132 G C -1.368 173.503 174.900 -0.049 0.000 1.202 132 G CA -0.477 44.556 45.100 -0.112 0.000 0.851 132 G HN 0.683 nan 8.290 nan 0.000 0.556 133 Q N -0.343 119.441 119.800 -0.027 0.000 2.364 133 Q HA 0.239 4.574 4.340 -0.009 0.000 0.257 133 Q C -1.461 174.546 176.000 0.012 0.000 0.956 133 Q CA -0.659 55.160 55.803 0.028 0.000 0.924 133 Q CB 1.860 30.683 28.738 0.141 0.000 1.413 133 Q HN 0.450 nan 8.270 nan 0.000 0.418 134 F N 3.746 123.715 119.950 0.032 0.000 2.484 134 F HA 0.172 4.693 4.527 -0.010 0.000 0.360 134 F C 1.384 177.187 175.800 0.005 0.000 1.101 134 F CA 0.120 58.105 58.000 -0.024 0.000 1.251 134 F CB 0.572 39.523 39.000 -0.082 0.000 1.132 134 F HN 0.561 nan 8.300 nan 0.000 0.570 135 I N -0.520 120.189 120.570 0.232 0.000 4.471 135 I HA 0.622 4.787 4.170 -0.009 0.000 0.326 135 I C 0.675 176.853 176.117 0.100 0.000 1.300 135 I CA 0.090 61.471 61.300 0.136 0.000 1.237 135 I CB 0.497 38.564 38.000 0.111 0.000 1.195 135 I HN 0.521 nan 8.210 nan 0.000 0.427 136 G N 0.936 109.798 108.800 0.105 0.000 2.466 136 G HA2 0.415 4.369 3.960 -0.009 0.000 0.291 136 G HA3 0.415 4.369 3.960 -0.009 0.000 0.291 136 G C -3.262 171.670 174.900 0.054 0.000 1.460 136 G CA -1.053 44.084 45.100 0.061 0.000 0.791 136 G HN -0.255 nan 8.290 nan 0.000 0.505 137 P HA 0.141 nan 4.420 nan 0.000 0.261 137 P C -0.026 177.374 177.300 0.167 0.000 1.165 137 P CA 1.050 64.229 63.100 0.132 0.000 0.759 137 P CB 0.038 31.822 31.700 0.140 0.000 0.772 138 H N -0.900 118.079 119.070 -0.152 0.000 3.100 138 H HA -0.237 4.316 4.556 -0.006 0.000 0.271 138 H C 0.366 175.783 175.328 0.147 0.000 1.116 138 H CA 1.251 57.261 56.048 -0.063 0.000 1.177 138 H CB -1.390 28.258 29.762 -0.191 0.000 1.294 138 H HN 0.397 nan 8.280 nan 0.000 0.334 139 R N 0.143 120.756 120.500 0.188 0.000 2.562 139 R HA 0.719 5.053 4.340 -0.009 0.000 0.298 139 R C -0.843 175.617 176.300 0.266 0.000 0.961 139 R CA -0.738 55.519 56.100 0.261 0.000 0.881 139 R CB 1.753 32.169 30.300 0.192 0.000 1.159 139 R HN 0.277 nan 8.270 nan 0.000 0.450 140 I N 2.102 122.863 120.570 0.319 0.000 2.619 140 I HA 0.343 4.508 4.170 -0.009 0.000 0.292 140 I C -1.247 175.008 176.117 0.230 0.000 1.100 140 I CA -0.822 60.625 61.300 0.244 0.000 1.043 140 I CB 1.664 39.818 38.000 0.256 0.000 1.239 140 I HN 0.513 nan 8.210 nan 0.000 0.420 141 K N 6.432 126.924 120.400 0.153 0.000 2.227 141 K HA 0.658 4.972 4.320 -0.009 0.000 0.280 141 K C -0.864 175.824 176.600 0.147 0.000 1.041 141 K CA -0.413 55.953 56.287 0.133 0.000 0.905 141 K CB 1.342 33.896 32.500 0.090 0.000 1.068 141 K HN 0.659 nan 8.250 nan 0.000 0.470 142 A N 4.054 126.990 122.820 0.192 0.000 2.412 142 A HA 0.261 4.576 4.320 -0.009 0.000 0.334 142 A C -0.540 177.106 177.584 0.104 0.000 1.419 142 A CA -0.615 51.535 52.037 0.188 0.000 0.930 142 A CB 0.473 19.697 19.000 0.374 0.000 1.149 142 A HN 0.705 nan 8.150 nan 0.000 0.515 143 T N 3.783 118.363 114.554 0.044 0.000 2.761 143 T HA 0.188 4.532 4.350 -0.009 0.000 0.296 143 T C 0.873 175.507 174.700 -0.110 0.000 0.934 143 T CA -0.442 61.633 62.100 -0.043 0.000 1.091 143 T CB 0.180 68.985 68.868 -0.105 0.000 0.896 143 T HN 0.858 nan 8.240 nan 0.000 0.515 144 N N 2.950 121.605 118.700 -0.074 0.000 2.374 144 N HA 0.064 4.798 4.740 -0.009 0.000 0.284 144 N C 1.088 176.528 175.510 -0.117 0.000 1.280 144 N CA -0.428 52.586 53.050 -0.060 0.000 0.963 144 N CB 0.303 38.795 38.487 0.009 0.000 1.141 144 N HN 0.418 nan 8.380 nan 0.000 0.565 145 N N -0.554 118.172 118.700 0.043 0.000 2.166 145 N HA -0.104 4.630 4.740 -0.009 0.000 0.186 145 N C 0.356 175.898 175.510 0.053 0.000 1.019 145 N CA 1.418 54.555 53.050 0.145 0.000 0.856 145 N CB -0.003 38.645 38.487 0.268 0.000 0.993 145 N HN 0.543 nan 8.380 nan 0.000 0.426 146 K N -0.863 119.554 120.400 0.028 0.000 2.520 146 K HA 0.244 4.558 4.320 -0.009 0.000 0.205 146 K C 0.674 177.266 176.600 -0.013 0.000 1.035 146 K CA 0.388 56.683 56.287 0.013 0.000 1.188 146 K CB 0.232 32.744 32.500 0.019 0.000 0.894 146 K HN 0.339 nan 8.250 nan 0.000 0.497 147 G N 1.360 110.135 108.800 -0.042 0.000 2.320 147 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.242 147 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.242 147 G C 0.046 174.921 174.900 -0.041 0.000 1.033 147 G CA -0.227 44.841 45.100 -0.053 0.000 0.620 147 G HN 0.187 nan 8.290 nan 0.000 0.517 148 K N 2.445 122.830 120.400 -0.024 0.000 2.453 148 K HA 0.222 4.537 4.320 -0.009 0.000 0.280 148 K C 0.665 177.256 176.600 -0.014 0.000 1.045 148 K CA 0.606 56.884 56.287 -0.014 0.000 1.059 148 K CB 0.399 32.898 32.500 -0.002 0.000 0.901 148 K HN 0.711 nan 8.250 nan 0.000 0.475 149 E N 2.327 122.518 120.200 -0.014 0.000 2.227 149 E HA 0.396 4.740 4.350 -0.009 0.000 0.268 149 E C -0.353 176.240 176.600 -0.011 0.000 0.990 149 E CA -0.811 55.586 56.400 -0.005 0.000 0.856 149 E CB 2.213 31.908 29.700 -0.009 0.000 1.159 149 E HN 0.287 nan 8.360 nan 0.000 0.401 150 K N 1.333 121.731 120.400 -0.004 0.000 2.512 150 K HA 0.457 4.772 4.320 -0.009 0.000 0.263 150 K C -1.708 174.790 176.600 -0.169 0.000 0.966 150 K CA -0.746 55.471 56.287 -0.116 0.000 0.851 150 K CB 1.974 34.390 32.500 -0.140 0.000 1.395 150 K HN 0.384 nan 8.250 nan 0.000 0.440 151 I N 3.637 123.999 120.570 -0.348 0.000 2.498 151 I HA 0.421 4.585 4.170 -0.009 0.000 0.290 151 I C -1.723 174.189 176.117 -0.341 0.000 1.032 151 I CA -0.533 60.650 61.300 -0.195 0.000 1.073 151 I CB 1.031 39.001 38.000 -0.050 0.000 1.251 151 I HN 0.654 nan 8.210 nan 0.000 0.426 152 Y N 4.231 124.632 120.300 0.170 0.000 2.570 152 Y HA 0.614 5.159 4.550 -0.009 0.000 0.345 152 Y C 0.267 176.344 175.900 0.296 0.000 1.014 152 Y CA -0.839 57.395 58.100 0.223 0.000 1.063 152 Y CB 1.985 40.595 38.460 0.250 0.000 1.272 152 Y HN 0.535 nan 8.280 nan 0.000 0.477 153 S N 0.568 116.549 115.700 0.469 0.000 2.548 153 S HA 0.989 5.454 4.470 -0.009 0.000 0.286 153 S C -1.091 173.681 174.600 0.286 0.000 1.098 153 S CA -0.603 57.858 58.200 0.436 0.000 0.930 153 S CB 2.009 65.433 63.200 0.375 0.000 1.070 153 S HN 1.148 nan 8.310 nan 0.000 0.480 154 A N 1.059 123.967 122.820 0.146 0.000 2.572 154 A HA 0.690 5.004 4.320 -0.009 0.000 0.295 154 A C 0.453 177.823 177.584 -0.357 0.000 1.072 154 A CA -0.570 51.356 52.037 -0.186 0.000 0.691 154 A CB 1.294 19.975 19.000 -0.531 0.000 1.291 154 A HN 0.969 nan 8.150 nan 0.000 0.404 155 E N 0.221 120.252 120.200 -0.282 0.000 2.077 155 E HA -0.082 4.262 4.350 -0.009 0.000 0.193 155 E C 0.356 177.077 176.600 0.202 0.000 0.989 155 E CA 1.019 57.403 56.400 -0.027 0.000 0.800 155 E CB 0.119 30.006 29.700 0.311 0.000 0.746 155 E HN 0.551 nan 8.360 nan 0.000 0.452 156 R N -1.002 119.609 120.500 0.184 0.000 2.837 156 R HA 0.427 4.761 4.340 -0.009 0.000 0.271 156 R C -1.418 174.999 176.300 0.195 0.000 0.993 156 R CA -0.703 55.608 56.100 0.351 0.000 0.931 156 R CB 1.409 31.918 30.300 0.349 0.000 1.206 156 R HN -0.100 nan 8.270 nan 0.000 0.474 157 F N 1.176 121.285 119.950 0.265 0.000 2.565 157 F HA 0.451 4.971 4.527 -0.011 0.000 0.313 157 F C -0.652 175.284 175.800 0.226 0.000 1.091 157 F CA -0.957 57.183 58.000 0.233 0.000 0.915 157 F CB 1.769 40.987 39.000 0.364 0.000 1.208 157 F HN 0.172 nan 8.300 nan 0.000 0.453 158 L N 4.795 126.185 121.223 0.280 0.000 2.343 158 L HA 0.635 4.970 4.340 -0.009 0.000 0.278 158 L C -1.082 175.884 176.870 0.159 0.000 0.996 158 L CA -0.388 54.579 54.840 0.211 0.000 0.831 158 L CB 0.897 43.021 42.059 0.109 0.000 1.232 158 L HN 0.475 nan 8.230 nan 0.000 0.413 159 I N 5.674 126.344 120.570 0.167 0.000 2.312 159 I HA 0.554 4.719 4.170 -0.009 0.000 0.291 159 I C 0.352 176.511 176.117 0.072 0.000 1.031 159 I CA -0.157 61.208 61.300 0.108 0.000 1.293 159 I CB 1.318 39.395 38.000 0.129 0.000 1.403 159 I HN 0.828 nan 8.210 nan 0.000 0.484 160 A N 3.718 126.559 122.820 0.034 0.000 3.453 160 A HA 0.312 4.627 4.320 -0.009 0.000 0.262 160 A C 0.696 178.283 177.584 0.005 0.000 1.026 160 A CA -0.402 51.650 52.037 0.024 0.000 0.938 160 A CB -0.179 18.829 19.000 0.014 0.000 1.246 160 A HN 0.750 nan 8.150 nan 0.000 0.546 161 T N -2.665 111.895 114.554 0.010 0.000 3.065 161 T HA 0.444 4.788 4.350 -0.009 0.000 0.252 161 T C 1.406 176.125 174.700 0.032 0.000 1.099 161 T CA 1.091 63.192 62.100 0.001 0.000 1.063 161 T CB -0.166 68.693 68.868 -0.015 0.000 0.948 161 T HN 2.114 nan 8.240 nan 0.000 0.506 162 G N 1.717 110.543 108.800 0.043 0.000 2.575 162 G HA2 -0.174 3.780 3.960 -0.009 0.000 0.267 162 G HA3 -0.174 3.780 3.960 -0.009 0.000 0.267 162 G C -0.535 174.408 174.900 0.071 0.000 1.264 162 G CA 0.222 45.357 45.100 0.058 0.000 0.935 162 G HN 0.710 nan 8.290 nan 0.000 0.568 163 E N -0.687 119.563 120.200 0.084 0.000 2.442 163 E HA 0.816 5.161 4.350 -0.009 0.000 0.261 163 E C -0.338 176.331 176.600 0.115 0.000 0.935 163 E CA -1.197 55.258 56.400 0.092 0.000 0.856 163 E CB 1.507 31.254 29.700 0.079 0.000 1.571 163 E HN 0.534 nan 8.360 nan 0.000 0.431 164 R N -0.029 120.538 120.500 0.112 0.000 2.734 164 R HA 0.431 4.766 4.340 -0.009 0.000 0.271 164 R C -2.853 173.500 176.300 0.089 0.000 1.021 164 R CA -2.215 53.964 56.100 0.132 0.000 0.893 164 R CB 0.796 31.194 30.300 0.163 0.000 1.244 164 R HN 0.323 nan 8.270 nan 0.000 0.464 165 P HA 0.096 nan 4.420 nan 0.000 0.267 165 P C -0.448 176.832 177.300 -0.034 0.000 1.200 165 P CA -0.054 63.036 63.100 -0.018 0.000 0.772 165 P CB 0.627 32.284 31.700 -0.072 0.000 0.855 166 R N 2.250 122.706 120.500 -0.074 0.000 2.598 166 R HA 0.410 4.745 4.340 -0.009 0.000 0.279 166 R C -1.111 175.121 176.300 -0.114 0.000 0.984 166 R CA -0.569 55.516 56.100 -0.024 0.000 0.999 166 R CB 0.525 30.830 30.300 0.008 0.000 1.114 166 R HN 0.412 nan 8.270 nan 0.000 0.493 167 Y N 2.911 123.232 120.300 0.034 0.000 2.352 167 Y HA 0.191 4.735 4.550 -0.009 0.000 0.339 167 Y C 1.162 177.078 175.900 0.027 0.000 0.992 167 Y CA -0.573 57.544 58.100 0.029 0.000 1.100 167 Y CB 1.890 40.366 38.460 0.027 0.000 1.192 167 Y HN 0.593 nan 8.280 nan 0.000 0.458 168 L N 2.462 123.802 121.223 0.195 0.000 2.051 168 L HA -0.266 4.068 4.340 -0.009 0.000 0.214 168 L C 1.903 178.841 176.870 0.115 0.000 1.076 168 L CA 2.221 57.135 54.840 0.124 0.000 0.758 168 L CB -0.492 41.633 42.059 0.110 0.000 0.890 168 L HN 1.136 nan 8.230 nan 0.000 0.433 169 G N -0.567 108.311 108.800 0.130 0.000 2.238 169 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.217 169 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.217 169 G C 0.496 175.430 174.900 0.057 0.000 0.996 169 G CA 0.092 45.238 45.100 0.077 0.000 0.632 169 G HN 0.425 nan 8.290 nan 0.000 0.503 170 I N -0.080 120.534 120.570 0.073 0.000 3.060 170 I HA 0.565 4.730 4.170 -0.009 0.000 0.285 170 I C -2.145 174.006 176.117 0.056 0.000 1.190 170 I CA -1.813 59.526 61.300 0.064 0.000 1.363 170 I CB 0.260 38.307 38.000 0.077 0.000 1.396 170 I HN -0.069 nan 8.210 nan 0.000 0.607 171 P HA 0.166 nan 4.420 nan 0.000 0.271 171 P C 0.570 177.925 177.300 0.090 0.000 1.220 171 P CA 0.919 64.052 63.100 0.054 0.000 0.768 171 P CB 0.943 32.679 31.700 0.060 0.000 0.848 172 G N 3.590 112.423 108.800 0.056 0.000 2.199 172 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.254 172 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.254 172 G C 0.988 175.929 174.900 0.069 0.000 0.982 172 G CA 0.608 45.768 45.100 0.100 0.000 0.632 172 G HN 0.579 nan 8.290 nan 0.000 0.529 173 D N 0.891 121.332 120.400 0.068 0.000 2.117 173 D HA -0.070 4.565 4.640 -0.009 0.000 0.197 173 D C 1.946 178.292 176.300 0.077 0.000 0.987 173 D CA 1.686 55.773 54.000 0.145 0.000 0.829 173 D CB -0.485 40.452 40.800 0.227 0.000 0.961 173 D HN 0.479 nan 8.370 nan 0.000 0.460 174 K N 0.019 120.251 120.400 -0.279 0.000 2.296 174 K HA -0.015 4.299 4.320 -0.009 0.000 0.200 174 K C 1.870 178.296 176.600 -0.291 0.000 1.048 174 K CA 0.905 56.847 56.287 -0.575 0.000 0.966 174 K CB 0.162 32.214 32.500 -0.748 0.000 0.754 174 K HN 0.420 nan 8.250 nan 0.000 0.466 175 E N -0.444 119.546 120.200 -0.349 0.000 2.340 175 E HA -0.086 4.259 4.350 -0.009 0.000 0.194 175 E C 0.667 176.922 176.600 -0.576 0.000 0.996 175 E CA 0.875 56.950 56.400 -0.542 0.000 0.869 175 E CB 0.083 29.271 29.700 -0.853 0.000 0.835 175 E HN 0.384 nan 8.360 nan 0.000 0.493 176 Y N 0.139 120.473 120.300 0.056 0.000 2.448 176 Y HA 0.281 4.825 4.550 -0.009 0.000 0.257 176 Y C 0.959 176.916 175.900 0.095 0.000 1.089 176 Y CA -1.171 56.970 58.100 0.069 0.000 1.245 176 Y CB 0.293 38.784 38.460 0.053 0.000 1.282 176 Y HN -0.034 nan 8.280 nan 0.000 0.529 177 C N 1.973 121.413 119.300 0.233 0.000 2.349 177 C HA 0.769 5.224 4.460 -0.009 0.000 0.361 177 C C 0.446 175.554 174.990 0.196 0.000 1.189 177 C CA -1.070 58.070 59.018 0.204 0.000 2.155 177 C CB 0.653 28.524 27.740 0.218 0.000 2.336 177 C HN 0.359 nan 8.230 nan 0.000 0.540 178 I N 0.126 120.761 120.570 0.108 0.000 2.892 178 I HA 0.843 5.008 4.170 -0.009 0.000 0.306 178 I C -0.092 176.009 176.117 -0.027 0.000 1.078 178 I CA -0.140 61.204 61.300 0.072 0.000 1.032 178 I CB 2.118 40.145 38.000 0.045 0.000 1.229 178 I HN 0.697 nan 8.210 nan 0.000 0.435 179 S N 1.272 116.947 115.700 -0.041 0.000 2.806 179 S HA 0.373 4.838 4.470 -0.009 0.000 0.315 179 S C 0.994 175.531 174.600 -0.105 0.000 1.127 179 S CA 0.014 58.150 58.200 -0.107 0.000 0.918 179 S CB 1.148 64.271 63.200 -0.128 0.000 1.240 179 S HN 0.930 nan 8.310 nan 0.000 0.552 180 S N 0.207 115.848 115.700 -0.099 0.000 2.419 180 S HA -0.180 4.285 4.470 -0.009 0.000 0.235 180 S C 0.986 175.544 174.600 -0.068 0.000 1.019 180 S CA 1.635 59.764 58.200 -0.117 0.000 0.982 180 S CB -1.013 62.230 63.200 0.071 0.000 0.789 180 S HN 0.675 nan 8.310 nan 0.000 0.490 181 D N 1.999 122.411 120.400 0.020 0.000 2.144 181 D HA -0.054 4.581 4.640 -0.009 0.000 0.199 181 D C 1.573 177.941 176.300 0.113 0.000 0.984 181 D CA 1.399 55.440 54.000 0.069 0.000 0.834 181 D CB -0.341 40.646 40.800 0.312 0.000 0.955 181 D HN 0.560 nan 8.370 nan 0.000 0.465 182 D N 0.003 120.455 120.400 0.087 0.000 2.240 182 D HA -0.049 4.585 4.640 -0.009 0.000 0.206 182 D C 2.242 178.545 176.300 0.004 0.000 0.963 182 D CA -0.191 53.869 54.000 0.101 0.000 0.863 182 D CB 0.115 40.982 40.800 0.112 0.000 0.973 182 D HN 0.108 nan 8.370 nan 0.000 0.501 183 L N 0.958 122.090 121.223 -0.153 0.000 1.978 183 L HA -0.212 4.123 4.340 -0.009 0.000 0.218 183 L C 1.710 178.478 176.870 -0.170 0.000 1.075 183 L CA 1.793 56.485 54.840 -0.247 0.000 0.767 183 L CB -0.805 40.939 42.059 -0.525 0.000 0.890 183 L HN -0.063 nan 8.230 nan 0.000 0.434 184 F N 0.317 120.318 119.950 0.086 0.000 2.724 184 F HA -0.069 4.453 4.527 -0.009 0.000 0.297 184 F C 1.863 177.642 175.800 -0.036 0.000 1.200 184 F CA 0.779 58.780 58.000 0.001 0.000 1.468 184 F CB -0.762 38.194 39.000 -0.075 0.000 1.116 184 F HN 0.310 nan 8.300 nan 0.000 0.599 185 S N -2.143 113.636 115.700 0.131 0.000 3.067 185 S HA 0.220 4.685 4.470 -0.009 0.000 0.253 185 S C -0.047 174.625 174.600 0.118 0.000 0.942 185 S CA -0.548 57.711 58.200 0.099 0.000 1.197 185 S CB -0.778 62.501 63.200 0.132 0.000 1.143 185 S HN 0.098 nan 8.310 nan 0.000 0.638 186 L N 2.617 123.939 121.223 0.165 0.000 2.601 186 L HA 0.125 4.459 4.340 -0.009 0.000 0.277 186 L C -1.546 175.435 176.870 0.186 0.000 1.219 186 L CA -0.813 54.084 54.840 0.095 0.000 0.915 186 L CB 0.863 42.915 42.059 -0.011 0.000 1.160 186 L HN 0.128 nan 8.230 nan 0.000 0.494 187 P HA -0.068 nan 4.420 nan 0.000 0.230 187 P C -1.143 176.377 177.300 0.367 0.000 1.158 187 P CA 0.976 64.231 63.100 0.258 0.000 0.769 187 P CB 0.125 31.997 31.700 0.286 0.000 0.807 188 Y N -3.959 116.522 120.300 0.302 0.000 2.605 188 Y HA 0.563 5.108 4.550 -0.009 0.000 0.343 188 Y C -0.464 175.385 175.900 -0.085 0.000 1.036 188 Y CA -2.525 55.687 58.100 0.187 0.000 1.065 188 Y CB 0.122 38.620 38.460 0.063 0.000 1.288 188 Y HN -0.353 nan 8.280 nan 0.000 0.481 189 C N 4.588 123.741 119.300 -0.244 0.000 2.627 189 C HA 0.285 4.740 4.460 -0.009 0.000 0.404 189 C C -1.055 173.579 174.990 -0.594 0.000 1.340 189 C CA -1.457 56.979 59.018 -0.970 0.000 1.758 189 C CB -0.173 27.385 27.740 -0.303 0.000 2.501 189 C HN 0.834 nan 8.230 nan 0.000 0.588 190 P HA 0.028 nan 4.420 nan 0.000 0.218 190 P C 1.012 178.213 177.300 -0.165 0.000 1.152 190 P CA 2.466 65.309 63.100 -0.429 0.000 0.857 190 P CB -0.142 31.244 31.700 -0.524 0.000 0.787 191 G N -0.880 107.811 108.800 -0.181 0.000 2.598 191 G HA2 -0.312 3.642 3.960 -0.009 0.000 0.244 191 G HA3 -0.312 3.642 3.960 -0.009 0.000 0.244 191 G C -0.416 174.458 174.900 -0.043 0.000 1.302 191 G CA -0.135 44.924 45.100 -0.069 0.000 0.903 191 G HN 0.509 nan 8.290 nan 0.000 0.575 192 K N 0.837 121.238 120.400 0.001 0.000 2.419 192 K HA 0.444 4.758 4.320 -0.009 0.000 0.282 192 K C 0.598 177.251 176.600 0.088 0.000 1.056 192 K CA 0.869 57.182 56.287 0.043 0.000 1.035 192 K CB -0.138 32.393 32.500 0.051 0.000 0.921 192 K HN 1.025 nan 8.250 nan 0.000 0.472 193 T N 2.446 117.024 114.554 0.040 0.000 2.916 193 T HA 0.488 4.832 4.350 -0.009 0.000 0.292 193 T C -1.248 173.330 174.700 -0.203 0.000 1.055 193 T CA -1.121 60.953 62.100 -0.043 0.000 1.009 193 T CB 1.277 70.075 68.868 -0.116 0.000 1.118 193 T HN 0.440 nan 8.240 nan 0.000 0.497 194 L N 2.946 123.878 121.223 -0.484 0.000 2.322 194 L HA 0.791 5.126 4.340 -0.009 0.000 0.281 194 L C -1.249 175.385 176.870 -0.393 0.000 1.014 194 L CA -0.612 53.805 54.840 -0.704 0.000 0.815 194 L CB 1.846 43.063 42.059 -1.402 0.000 1.247 194 L HN 0.611 nan 8.230 nan 0.000 0.421 195 V N 5.840 125.568 119.914 -0.310 0.000 2.334 195 V HA 0.403 4.517 4.120 -0.009 0.000 0.281 195 V C -0.237 175.751 176.094 -0.177 0.000 1.016 195 V CA -0.721 61.444 62.300 -0.225 0.000 0.832 195 V CB 1.452 33.145 31.823 -0.216 0.000 0.999 195 V HN 0.541 nan 8.190 nan 0.000 0.439 196 V N 5.031 124.862 119.914 -0.137 0.000 2.385 196 V HA 0.890 5.005 4.120 -0.009 0.000 0.269 196 V C 0.754 176.815 176.094 -0.056 0.000 1.043 196 V CA 0.734 62.985 62.300 -0.081 0.000 0.906 196 V CB 0.461 32.248 31.823 -0.058 0.000 0.995 196 V HN 1.247 nan 8.190 nan 0.000 0.467 197 G N 3.979 112.766 108.800 -0.022 0.000 2.340 197 G HA2 0.487 4.442 3.960 -0.009 0.000 0.527 197 G HA3 0.487 4.442 3.960 -0.009 0.000 0.527 197 G C -0.410 174.508 174.900 0.029 0.000 1.381 197 G CA -0.023 45.077 45.100 -0.001 0.000 1.001 197 G HN 1.341 nan 8.290 nan 0.000 0.626 198 A N -0.400 122.454 122.820 0.057 0.000 2.543 198 A HA 0.744 5.059 4.320 -0.009 0.000 0.279 198 A C 0.961 178.614 177.584 0.115 0.000 0.917 198 A CA 1.260 53.360 52.037 0.105 0.000 1.036 198 A CB -0.423 18.661 19.000 0.139 0.000 1.227 198 A HN 2.307 nan 8.150 nan 0.000 0.503 199 S N -0.704 115.039 115.700 0.071 0.000 2.655 199 S HA 0.375 4.840 4.470 -0.009 0.000 0.265 199 S C 1.192 175.850 174.600 0.095 0.000 1.240 199 S CA 0.182 58.435 58.200 0.089 0.000 0.986 199 S CB -0.019 63.161 63.200 -0.033 0.000 0.985 199 S HN 0.952 nan 8.310 nan 0.000 0.562 200 Y N -0.492 119.899 120.300 0.151 0.000 2.165 200 Y HA -0.045 4.499 4.550 -0.009 0.000 0.286 200 Y C 1.977 177.934 175.900 0.094 0.000 1.155 200 Y CA 1.230 59.385 58.100 0.093 0.000 1.164 200 Y CB -1.387 37.124 38.460 0.086 0.000 0.978 200 Y HN 0.277 nan 8.280 nan 0.000 0.513 201 V N 1.521 121.163 119.914 -0.455 0.000 2.282 201 V HA -0.379 3.735 4.120 -0.009 0.000 0.249 201 V C 2.930 178.980 176.094 -0.073 0.000 1.057 201 V CA 2.058 64.223 62.300 -0.225 0.000 1.032 201 V CB -1.545 30.082 31.823 -0.328 0.000 0.645 201 V HN 0.694 nan 8.190 nan 0.000 0.447 202 A N -0.277 122.491 122.820 -0.088 0.000 1.851 202 A HA -0.200 4.115 4.320 -0.009 0.000 0.216 202 A C 2.211 179.762 177.584 -0.055 0.000 1.195 202 A CA 2.150 54.144 52.037 -0.071 0.000 0.622 202 A CB -0.663 18.311 19.000 -0.043 0.000 0.831 202 A HN 0.492 nan 8.150 nan 0.000 0.444 203 L N -0.896 120.339 121.223 0.020 0.000 2.046 203 L HA -0.219 4.115 4.340 -0.009 0.000 0.208 203 L C 2.674 179.559 176.870 0.026 0.000 1.077 203 L CA 1.723 56.592 54.840 0.049 0.000 0.747 203 L CB -0.719 41.415 42.059 0.125 0.000 0.896 203 L HN 0.502 nan 8.230 nan 0.000 0.432 204 E N -0.488 119.757 120.200 0.075 0.000 2.038 204 E HA -0.250 4.095 4.350 -0.009 0.000 0.195 204 E C 2.335 178.882 176.600 -0.088 0.000 1.000 204 E CA 1.829 58.294 56.400 0.108 0.000 0.803 204 E CB -0.210 29.649 29.700 0.265 0.000 0.750 204 E HN 0.545 nan 8.360 nan 0.000 0.448 205 C N 0.669 119.813 119.300 -0.261 0.000 2.436 205 C HA -0.137 4.317 4.460 -0.009 0.000 0.277 205 C C 2.935 177.422 174.990 -0.838 0.000 1.241 205 C CA 0.820 59.312 59.018 -0.877 0.000 1.721 205 C CB -1.118 26.352 27.740 -0.450 0.000 2.043 205 C HN 0.549 nan 8.230 nan 0.000 0.472 206 A N 0.969 123.549 122.820 -0.400 0.000 1.903 206 A HA -0.072 4.243 4.320 -0.009 0.000 0.219 206 A C 2.388 179.838 177.584 -0.223 0.000 1.191 206 A CA 2.489 54.354 52.037 -0.287 0.000 0.638 206 A CB -1.448 17.422 19.000 -0.216 0.000 0.823 206 A HN 0.589 nan 8.150 nan 0.000 0.451 207 G N -0.122 108.594 108.800 -0.141 0.000 2.459 207 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.217 207 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.217 207 G C 1.393 176.347 174.900 0.091 0.000 1.183 207 G CA 1.492 46.599 45.100 0.013 0.000 0.776 207 G HN 0.846 nan 8.290 nan 0.000 0.552 208 F N 0.741 120.778 119.950 0.144 0.000 2.259 208 F HA 0.240 4.761 4.527 -0.009 0.000 0.298 208 F C 2.198 178.056 175.800 0.097 0.000 1.088 208 F CA 0.310 58.399 58.000 0.147 0.000 1.358 208 F CB -0.816 38.303 39.000 0.198 0.000 1.040 208 F HN 0.069 nan 8.300 nan 0.000 0.505 209 L N 0.730 122.024 121.223 0.119 0.000 2.042 209 L HA -0.171 4.163 4.340 -0.009 0.000 0.210 209 L C 2.950 179.878 176.870 0.097 0.000 1.076 209 L CA 1.351 56.287 54.840 0.160 0.000 0.749 209 L CB -1.088 40.926 42.059 -0.075 0.000 0.893 209 L HN 0.376 nan 8.230 nan 0.000 0.432 210 A N 0.127 122.970 122.820 0.039 0.000 1.873 210 A HA -0.108 4.207 4.320 -0.009 0.000 0.215 210 A C 2.364 179.992 177.584 0.073 0.000 1.186 210 A CA 1.584 53.645 52.037 0.040 0.000 0.616 210 A CB -1.235 17.779 19.000 0.024 0.000 0.823 210 A HN 0.438 nan 8.150 nan 0.000 0.442 211 G N -0.701 108.163 108.800 0.107 0.000 2.470 211 G HA2 -0.101 3.853 3.960 -0.009 0.000 0.220 211 G HA3 -0.101 3.853 3.960 -0.009 0.000 0.220 211 G C 1.145 176.078 174.900 0.054 0.000 1.121 211 G CA 1.073 46.229 45.100 0.094 0.000 0.766 211 G HN 0.388 nan 8.290 nan 0.000 0.553 212 I N 0.679 121.287 120.570 0.063 0.000 3.684 212 I HA 0.283 4.447 4.170 -0.009 0.000 0.304 212 I C 1.870 178.010 176.117 0.039 0.000 1.278 212 I CA 0.303 61.577 61.300 -0.043 0.000 1.272 212 I CB 0.008 37.996 38.000 -0.021 0.000 1.029 212 I HN 0.277 nan 8.210 nan 0.000 0.458 213 G N -0.140 108.697 108.800 0.062 0.000 2.144 213 G HA2 -0.196 3.759 3.960 -0.009 0.000 0.218 213 G HA3 -0.196 3.759 3.960 -0.009 0.000 0.218 213 G C 0.336 175.272 174.900 0.059 0.000 0.988 213 G CA 0.056 45.197 45.100 0.068 0.000 0.659 213 G HN 0.292 nan 8.290 nan 0.000 0.522 214 L N 0.489 121.742 121.223 0.051 0.000 2.431 214 L HA 0.531 4.865 4.340 -0.009 0.000 0.260 214 L C 0.309 177.186 176.870 0.010 0.000 1.098 214 L CA -0.930 53.923 54.840 0.023 0.000 0.800 214 L CB 0.798 42.856 42.059 -0.001 0.000 1.210 214 L HN 0.143 nan 8.230 nan 0.000 0.465 215 D N 1.355 121.757 120.400 0.004 0.000 2.347 215 D HA 0.295 4.929 4.640 -0.009 0.000 0.235 215 D C -1.096 175.202 176.300 -0.002 0.000 1.149 215 D CA -0.122 53.882 54.000 0.006 0.000 0.850 215 D CB 1.167 41.974 40.800 0.013 0.000 1.061 215 D HN 0.063 nan 8.370 nan 0.000 0.487 216 V N 3.329 123.226 119.914 -0.028 0.000 2.715 216 V HA 0.531 4.646 4.120 -0.009 0.000 0.310 216 V C 0.324 176.356 176.094 -0.104 0.000 1.054 216 V CA -0.615 61.639 62.300 -0.077 0.000 0.928 216 V CB 2.212 33.964 31.823 -0.118 0.000 1.007 216 V HN 0.577 nan 8.190 nan 0.000 0.437 217 T N 2.641 117.107 114.554 -0.145 0.000 2.912 217 T HA 0.629 4.974 4.350 -0.009 0.000 0.299 217 T C -0.929 173.593 174.700 -0.297 0.000 1.052 217 T CA -0.475 61.520 62.100 -0.176 0.000 0.996 217 T CB 1.947 70.820 68.868 0.008 0.000 1.070 217 T HN 0.359 nan 8.240 nan 0.000 0.465 218 V N 3.447 123.123 119.914 -0.398 0.000 2.407 218 V HA 0.472 4.586 4.120 -0.009 0.000 0.291 218 V C -0.242 175.765 176.094 -0.144 0.000 1.018 218 V CA -0.777 61.308 62.300 -0.358 0.000 0.842 218 V CB 1.601 33.051 31.823 -0.621 0.000 0.996 218 V HN 0.915 nan 8.190 nan 0.000 0.426 219 M N 6.220 125.776 119.600 -0.074 0.000 2.084 219 M HA 0.534 5.008 4.480 -0.009 0.000 0.351 219 M C -1.204 175.148 176.300 0.087 0.000 1.240 219 M CA -0.262 55.056 55.300 0.031 0.000 1.083 219 M CB 0.938 33.547 32.600 0.014 0.000 1.593 219 M HN 0.475 nan 8.290 nan 0.000 0.463 220 V N 6.303 126.312 119.914 0.158 0.000 2.398 220 V HA 0.338 4.453 4.120 -0.009 0.000 0.286 220 V C 0.912 177.086 176.094 0.134 0.000 1.026 220 V CA -0.579 61.814 62.300 0.154 0.000 0.868 220 V CB 1.299 33.237 31.823 0.193 0.000 0.982 220 V HN 0.973 nan 8.190 nan 0.000 0.443 221 R N 2.657 123.214 120.500 0.096 0.000 2.073 221 R HA -0.073 4.261 4.340 -0.009 0.000 0.229 221 R C 1.694 178.025 176.300 0.051 0.000 1.120 221 R CA 1.876 58.017 56.100 0.068 0.000 0.967 221 R CB 0.257 30.588 30.300 0.051 0.000 0.862 221 R HN 0.918 nan 8.270 nan 0.000 0.436 222 S N -1.017 114.719 115.700 0.059 0.000 4.238 222 S HA 0.227 4.691 4.470 -0.009 0.000 0.167 222 S C 0.625 175.258 174.600 0.055 0.000 0.921 222 S CA -0.278 57.950 58.200 0.047 0.000 1.128 222 S CB -0.184 63.039 63.200 0.037 0.000 1.636 222 S HN 0.278 nan 8.310 nan 0.000 0.753 223 I N -0.220 120.387 120.570 0.062 0.000 3.206 223 I HA 0.676 4.841 4.170 -0.009 0.000 0.313 223 I C -1.192 174.977 176.117 0.086 0.000 1.103 223 I CA -1.633 59.704 61.300 0.062 0.000 0.985 223 I CB 1.555 39.588 38.000 0.055 0.000 1.240 223 I HN 0.309 nan 8.210 nan 0.000 0.464 224 L N 2.560 123.831 121.223 0.081 0.000 2.357 224 L HA 0.423 4.758 4.340 -0.009 0.000 0.273 224 L C -0.148 176.814 176.870 0.154 0.000 1.080 224 L CA -1.067 53.839 54.840 0.111 0.000 0.803 224 L CB 1.159 43.260 42.059 0.070 0.000 1.174 224 L HN 0.607 nan 8.230 nan 0.000 0.443 225 L N 2.146 123.494 121.223 0.209 0.000 3.943 225 L HA -0.233 4.102 4.340 -0.009 0.000 0.529 225 L C 0.709 177.800 176.870 0.368 0.000 1.173 225 L CA 0.296 55.353 54.840 0.362 0.000 0.737 225 L CB -1.246 41.033 42.059 0.366 0.000 1.321 225 L HN 0.690 nan 8.230 nan 0.000 0.794 226 R N 1.753 122.398 120.500 0.241 0.000 2.446 226 R HA 0.303 4.638 4.340 -0.009 0.000 0.314 226 R C 1.300 177.669 176.300 0.115 0.000 1.003 226 R CA 1.101 57.294 56.100 0.155 0.000 1.018 226 R CB 0.255 30.618 30.300 0.104 0.000 0.945 226 R HN 0.644 nan 8.270 nan 0.000 0.419 227 G N 3.601 112.445 108.800 0.073 0.000 2.336 227 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.194 227 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.194 227 G C -0.353 174.465 174.900 -0.136 0.000 0.999 227 G CA -0.519 44.539 45.100 -0.070 0.000 0.669 227 G HN 0.485 nan 8.290 nan 0.000 0.482 228 F N 2.294 122.336 119.950 0.153 0.000 2.397 228 F HA 0.497 5.019 4.527 -0.009 0.000 0.331 228 F C 0.700 176.594 175.800 0.157 0.000 1.090 228 F CA -1.000 57.126 58.000 0.210 0.000 1.065 228 F CB 1.063 40.236 39.000 0.287 0.000 1.184 228 F HN 0.022 nan 8.300 nan 0.000 0.499 229 D N 3.079 123.705 120.400 0.378 0.000 2.661 229 D HA -0.130 4.505 4.640 -0.009 0.000 0.244 229 D C 0.918 177.277 176.300 0.098 0.000 1.196 229 D CA 0.279 54.369 54.000 0.151 0.000 0.881 229 D CB 0.868 41.650 40.800 -0.029 0.000 1.141 229 D HN 0.500 nan 8.370 nan 0.000 0.530 230 Q N 3.125 122.965 119.800 0.066 0.000 2.170 230 Q HA -0.171 4.164 4.340 -0.009 0.000 0.203 230 Q C 1.345 177.335 176.000 -0.017 0.000 0.976 230 Q CA 1.136 56.962 55.803 0.038 0.000 0.858 230 Q CB -0.163 28.595 28.738 0.034 0.000 0.907 230 Q HN 0.670 nan 8.270 nan 0.000 0.433 231 D N -0.029 120.348 120.400 -0.038 0.000 2.104 231 D HA -0.155 4.479 4.640 -0.009 0.000 0.194 231 D C 1.721 177.962 176.300 -0.100 0.000 0.994 231 D CA 1.164 55.126 54.000 -0.063 0.000 0.830 231 D CB 0.132 40.905 40.800 -0.045 0.000 0.959 231 D HN 0.023 nan 8.370 nan 0.000 0.452 232 M N 0.695 120.214 119.600 -0.134 0.000 2.067 232 M HA -0.034 4.441 4.480 -0.009 0.000 0.260 232 M C 2.511 178.654 176.300 -0.261 0.000 1.069 232 M CA 1.460 56.597 55.300 -0.271 0.000 1.117 232 M CB -1.648 30.608 32.600 -0.575 0.000 1.334 232 M HN 0.147 nan 8.290 nan 0.000 0.407 233 A N 1.264 123.984 122.820 -0.167 0.000 1.915 233 A HA -0.252 4.063 4.320 -0.009 0.000 0.220 233 A C 2.033 179.570 177.584 -0.079 0.000 1.198 233 A CA 2.298 54.285 52.037 -0.083 0.000 0.647 233 A CB -1.015 18.002 19.000 0.028 0.000 0.825 233 A HN 0.560 nan 8.150 nan 0.000 0.456 234 N N -0.171 118.481 118.700 -0.079 0.000 2.120 234 N HA -0.127 4.607 4.740 -0.009 0.000 0.188 234 N C 1.627 177.086 175.510 -0.085 0.000 1.024 234 N CA 1.601 54.599 53.050 -0.088 0.000 0.852 234 N CB -0.382 38.057 38.487 -0.080 0.000 1.003 234 N HN 0.611 nan 8.380 nan 0.000 0.424 235 K N 0.720 121.068 120.400 -0.087 0.000 2.057 235 K HA 0.007 4.321 4.320 -0.009 0.000 0.207 235 K C 2.102 178.707 176.600 0.008 0.000 1.049 235 K CA 0.751 57.009 56.287 -0.049 0.000 0.931 235 K CB -0.117 32.337 32.500 -0.076 0.000 0.714 235 K HN 0.165 nan 8.250 nan 0.000 0.440 236 I N 0.576 121.129 120.570 -0.028 0.000 2.226 236 I HA -0.217 3.948 4.170 -0.009 0.000 0.245 236 I C 2.485 178.650 176.117 0.080 0.000 1.100 236 I CA 1.415 62.732 61.300 0.028 0.000 1.374 236 I CB -0.639 37.349 38.000 -0.021 0.000 1.057 236 I HN 0.306 nan 8.210 nan 0.000 0.413 237 G N 0.198 108.990 108.800 -0.014 0.000 2.404 237 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.215 237 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.215 237 G C 1.515 176.358 174.900 -0.094 0.000 1.174 237 G CA 0.449 45.476 45.100 -0.123 0.000 0.780 237 G HN 0.382 nan 8.290 nan 0.000 0.537 238 E N -0.525 119.640 120.200 -0.058 0.000 2.085 238 E HA -0.191 4.154 4.350 -0.009 0.000 0.194 238 E C 2.172 178.821 176.600 0.082 0.000 0.994 238 E CA 0.853 57.243 56.400 -0.017 0.000 0.801 238 E CB -0.275 29.416 29.700 -0.015 0.000 0.743 238 E HN 0.544 nan 8.360 nan 0.000 0.453 239 H N 0.580 119.698 119.070 0.079 0.000 2.321 239 H HA -0.096 4.455 4.556 -0.009 0.000 0.300 239 H C 2.138 177.628 175.328 0.269 0.000 1.087 239 H CA 1.540 57.696 56.048 0.180 0.000 1.319 239 H CB 0.004 29.859 29.762 0.155 0.000 1.379 239 H HN 0.152 nan 8.280 nan 0.000 0.501 240 M N 0.330 120.106 119.600 0.295 0.000 2.080 240 M HA -0.185 4.289 4.480 -0.009 0.000 0.260 240 M C 2.477 178.948 176.300 0.286 0.000 1.068 240 M CA 1.925 57.407 55.300 0.304 0.000 1.109 240 M CB -0.278 32.569 32.600 0.412 0.000 1.342 240 M HN 0.332 nan 8.290 nan 0.000 0.405 241 E N 0.635 121.002 120.200 0.279 0.000 2.051 241 E HA -0.212 4.132 4.350 -0.009 0.000 0.192 241 E C 1.678 178.324 176.600 0.078 0.000 0.991 241 E CA 1.279 57.816 56.400 0.228 0.000 0.799 241 E CB 0.028 29.801 29.700 0.122 0.000 0.748 241 E HN 0.468 nan 8.360 nan 0.000 0.449 242 E N -0.917 119.282 120.200 -0.002 0.000 2.333 242 E HA -0.203 4.141 4.350 -0.009 0.000 0.200 242 E C 1.021 177.435 176.600 -0.309 0.000 1.010 242 E CA 0.959 57.267 56.400 -0.153 0.000 0.841 242 E CB -0.046 29.529 29.700 -0.208 0.000 0.757 242 E HN 0.436 nan 8.360 nan 0.000 0.508 243 H N -2.300 116.706 119.070 -0.107 0.000 2.652 243 H HA 0.217 4.768 4.556 -0.009 0.000 0.274 243 H C 1.018 176.327 175.328 -0.031 0.000 1.021 243 H CA 0.469 56.460 56.048 -0.096 0.000 1.187 243 H CB 1.485 31.160 29.762 -0.144 0.000 1.505 243 H HN 0.237 nan 8.280 nan 0.000 0.530 244 G N 0.344 109.184 108.800 0.067 0.000 2.380 244 G HA2 -0.210 3.745 3.960 -0.009 0.000 0.197 244 G HA3 -0.210 3.745 3.960 -0.009 0.000 0.197 244 G C 0.192 175.119 174.900 0.044 0.000 1.001 244 G CA -0.282 44.847 45.100 0.048 0.000 0.668 244 G HN 0.202 nan 8.290 nan 0.000 0.483 245 I N 2.536 123.144 120.570 0.064 0.000 2.533 245 I HA 0.201 4.366 4.170 -0.009 0.000 0.284 245 I C 0.568 176.671 176.117 -0.024 0.000 1.109 245 I CA 0.221 61.505 61.300 -0.027 0.000 1.412 245 I CB 0.717 38.688 38.000 -0.049 0.000 1.396 245 I HN 0.046 nan 8.210 nan 0.000 0.543 246 K N 6.560 126.895 120.400 -0.108 0.000 2.143 246 K HA 0.529 4.844 4.320 -0.009 0.000 0.272 246 K C -1.102 175.382 176.600 -0.192 0.000 1.001 246 K CA -0.370 55.898 56.287 -0.032 0.000 0.915 246 K CB 1.139 33.634 32.500 -0.008 0.000 1.047 246 K HN 0.244 nan 8.250 nan 0.000 0.458 247 F N 1.988 121.948 119.950 0.016 0.000 2.495 247 F HA 0.441 4.963 4.527 -0.009 0.000 0.327 247 F C 0.091 175.903 175.800 0.021 0.000 1.103 247 F CA -0.863 57.149 58.000 0.020 0.000 0.949 247 F CB 1.265 40.281 39.000 0.027 0.000 1.142 247 F HN 0.224 nan 8.300 nan 0.000 0.457 248 I N 4.020 124.698 120.570 0.180 0.000 2.382 248 I HA 0.391 4.556 4.170 -0.009 0.000 0.285 248 I C -0.525 175.729 176.117 0.229 0.000 1.007 248 I CA -0.702 60.667 61.300 0.116 0.000 1.142 248 I CB 1.239 39.237 38.000 -0.003 0.000 1.289 248 I HN 0.495 nan 8.210 nan 0.000 0.453 249 R N 5.278 125.938 120.500 0.267 0.000 2.308 249 R HA 0.412 4.746 4.340 -0.009 0.000 0.305 249 R C -0.385 176.129 176.300 0.357 0.000 1.053 249 R CA -0.623 55.639 56.100 0.270 0.000 0.957 249 R CB 0.475 30.883 30.300 0.179 0.000 1.022 249 R HN 0.423 nan 8.270 nan 0.000 0.461 250 Q N 0.649 120.569 119.800 0.201 0.000 2.459 250 Q HA -0.205 4.129 4.340 -0.009 0.000 0.322 250 Q C -1.545 174.378 176.000 -0.129 0.000 1.427 250 Q CA 1.032 56.856 55.803 0.035 0.000 0.861 250 Q CB -1.340 27.357 28.738 -0.070 0.000 1.137 250 Q HN 0.451 nan 8.270 nan 0.000 0.394 251 F N -1.460 118.516 119.950 0.043 0.000 2.591 251 F HA 0.728 5.250 4.527 -0.009 0.000 0.309 251 F C -0.065 175.756 175.800 0.034 0.000 1.098 251 F CA -1.044 56.979 58.000 0.039 0.000 0.937 251 F CB 1.832 40.858 39.000 0.044 0.000 1.250 251 F HN -0.129 nan 8.300 nan 0.000 0.447 252 V N 3.607 123.631 119.914 0.184 0.000 2.735 252 V HA 0.495 4.609 4.120 -0.009 0.000 0.310 252 V C -2.362 173.810 176.094 0.130 0.000 1.061 252 V CA -2.370 60.003 62.300 0.121 0.000 0.913 252 V CB 2.434 34.295 31.823 0.063 0.000 1.005 252 V HN 0.461 nan 8.190 nan 0.000 0.428 253 P HA 0.266 nan 4.420 nan 0.000 0.268 253 P C 0.398 177.751 177.300 0.088 0.000 1.204 253 P CA 0.228 63.385 63.100 0.095 0.000 0.768 253 P CB 0.329 32.075 31.700 0.077 0.000 0.842 254 I N -0.341 120.283 120.570 0.088 0.000 4.225 254 I HA 0.470 4.634 4.170 -0.009 0.000 0.327 254 I C 0.129 176.290 176.117 0.073 0.000 1.422 254 I CA -0.217 61.129 61.300 0.076 0.000 1.150 254 I CB 0.224 38.267 38.000 0.073 0.000 1.192 254 I HN 0.214 nan 8.210 nan 0.000 0.440 255 K N 1.290 121.738 120.400 0.081 0.000 2.880 255 K HA 0.341 4.655 4.320 -0.009 0.000 0.302 255 K C -2.252 174.405 176.600 0.094 0.000 1.135 255 K CA -0.518 55.819 56.287 0.084 0.000 0.917 255 K CB 2.727 35.269 32.500 0.070 0.000 1.387 255 K HN -0.135 nan 8.250 nan 0.000 0.380 256 V N 3.750 123.735 119.914 0.118 0.000 2.445 256 V HA 0.430 4.545 4.120 -0.009 0.000 0.283 256 V C -1.496 174.683 176.094 0.141 0.000 1.014 256 V CA -0.223 62.156 62.300 0.132 0.000 0.852 256 V CB 1.379 33.307 31.823 0.174 0.000 1.021 256 V HN 0.756 nan 8.190 nan 0.000 0.435 257 E N 4.701 124.920 120.200 0.032 0.000 2.175 257 E HA 0.383 4.727 4.350 -0.009 0.000 0.278 257 E C -0.595 175.846 176.600 -0.265 0.000 0.969 257 E CA -0.475 55.889 56.400 -0.060 0.000 0.796 257 E CB 2.070 31.756 29.700 -0.024 0.000 1.104 257 E HN 0.771 nan 8.360 nan 0.000 0.395 258 Q N 3.089 122.533 119.800 -0.594 0.000 2.332 258 Q HA 0.114 4.448 4.340 -0.009 0.000 0.263 258 Q C 0.073 175.896 176.000 -0.296 0.000 0.979 258 Q CA 0.248 55.643 55.803 -0.680 0.000 0.885 258 Q CB 0.598 28.701 28.738 -1.058 0.000 1.218 258 Q HN 0.701 nan 8.270 nan 0.000 0.405 259 I N 2.290 122.735 120.570 -0.208 0.000 4.154 259 I HA 0.234 4.398 4.170 -0.009 0.000 0.334 259 I C -0.272 175.784 176.117 -0.102 0.000 1.371 259 I CA 0.184 61.410 61.300 -0.123 0.000 1.110 259 I CB 0.582 38.526 38.000 -0.093 0.000 1.085 259 I HN 0.686 nan 8.210 nan 0.000 0.398 260 E N 1.788 121.916 120.200 -0.119 0.000 3.349 260 E HA 0.247 4.591 4.350 -0.009 0.000 0.381 260 E C -0.923 175.626 176.600 -0.084 0.000 1.019 260 E CA -0.198 56.152 56.400 -0.084 0.000 0.717 260 E CB 0.829 30.489 29.700 -0.067 0.000 1.362 260 E HN 0.159 nan 8.360 nan 0.000 0.458 261 A N 1.908 124.690 122.820 -0.064 0.000 2.409 261 A HA 0.722 5.036 4.320 -0.009 0.000 0.246 261 A C 0.690 178.236 177.584 -0.064 0.000 1.099 261 A CA 0.840 52.853 52.037 -0.041 0.000 0.789 261 A CB 0.385 19.387 19.000 0.005 0.000 1.053 261 A HN 1.028 nan 8.150 nan 0.000 0.503 262 G N -0.443 108.302 108.800 -0.091 0.000 2.621 262 G HA2 0.456 4.411 3.960 -0.009 0.000 0.355 262 G HA3 0.456 4.411 3.960 -0.009 0.000 0.355 262 G C 0.186 174.914 174.900 -0.287 0.000 1.509 262 G CA 0.186 45.202 45.100 -0.141 0.000 1.000 262 G HN 2.188 nan 8.290 nan 0.000 0.646 263 T N 0.989 115.291 114.554 -0.421 0.000 1.851 263 T HA -0.200 4.144 4.350 -0.009 0.000 0.137 263 T C -1.258 172.779 174.700 -1.106 0.000 1.956 263 T CA 1.663 63.152 62.100 -1.018 0.000 1.002 263 T CB -1.765 66.775 68.868 -0.546 0.000 0.848 263 T HN 0.503 nan 8.240 nan 0.000 0.382 264 P HA 0.438 nan 4.420 nan 0.000 0.271 264 P C 0.265 177.464 177.300 -0.168 0.000 1.233 264 P CA 0.379 63.382 63.100 -0.163 0.000 0.764 264 P CB 0.968 32.681 31.700 0.021 0.000 0.825 265 G N 3.674 112.401 108.800 -0.122 0.000 3.039 265 G HA2 0.595 4.549 3.960 -0.009 0.000 0.159 265 G HA3 0.595 4.549 3.960 -0.009 0.000 0.159 265 G C -0.884 173.987 174.900 -0.049 0.000 1.284 265 G CA -0.647 44.398 45.100 -0.091 0.000 0.996 265 G HN 0.329 nan 8.290 nan 0.000 0.592 266 R N -0.338 120.126 120.500 -0.059 0.000 2.518 266 R HA 0.408 4.743 4.340 -0.009 0.000 0.296 266 R C -1.548 174.703 176.300 -0.082 0.000 1.080 266 R CA -0.605 55.462 56.100 -0.055 0.000 0.922 266 R CB 1.674 31.935 30.300 -0.064 0.000 1.184 266 R HN 0.131 nan 8.270 nan 0.000 0.445 267 L N 2.100 123.301 121.223 -0.037 0.000 2.333 267 L HA 0.576 4.911 4.340 -0.009 0.000 0.269 267 L C 0.072 176.941 176.870 -0.003 0.000 1.010 267 L CA -0.727 54.081 54.840 -0.054 0.000 0.818 267 L CB 1.525 43.593 42.059 0.014 0.000 1.306 267 L HN 0.551 nan 8.230 nan 0.000 0.430 268 R N 1.437 121.924 120.500 -0.022 0.000 2.337 268 R HA 0.655 4.989 4.340 -0.009 0.000 0.319 268 R C -1.609 174.722 176.300 0.052 0.000 0.954 268 R CA -0.376 55.727 56.100 0.005 0.000 0.840 268 R CB 1.366 31.649 30.300 -0.029 0.000 1.164 268 R HN 0.438 nan 8.270 nan 0.000 0.472 269 V N 5.459 125.441 119.914 0.113 0.000 2.472 269 V HA 0.381 4.495 4.120 -0.009 0.000 0.290 269 V C -0.095 176.054 176.094 0.093 0.000 1.037 269 V CA -0.647 61.727 62.300 0.122 0.000 0.908 269 V CB 1.662 33.588 31.823 0.173 0.000 0.985 269 V HN 0.578 nan 8.190 nan 0.000 0.454 270 V N 1.731 121.695 119.914 0.082 0.000 2.540 270 V HA 1.030 5.145 4.120 -0.009 0.000 0.302 270 V C -0.179 175.975 176.094 0.100 0.000 1.035 270 V CA -0.725 61.621 62.300 0.076 0.000 0.873 270 V CB 1.232 33.092 31.823 0.063 0.000 0.992 270 V HN 1.128 nan 8.190 nan 0.000 0.428 271 A N 4.404 127.301 122.820 0.129 0.000 2.520 271 A HA 0.852 5.166 4.320 -0.009 0.000 0.298 271 A C -0.785 176.997 177.584 0.331 0.000 1.051 271 A CA -0.736 51.422 52.037 0.203 0.000 0.690 271 A CB 2.136 21.272 19.000 0.226 0.000 1.281 271 A HN 1.241 nan 8.150 nan 0.000 0.402 272 Q N 1.127 121.094 119.800 0.279 0.000 2.306 272 Q HA 0.737 5.072 4.340 -0.009 0.000 0.265 272 Q C 0.185 176.155 176.000 -0.051 0.000 1.022 272 Q CA -0.377 55.565 55.803 0.231 0.000 0.853 272 Q CB 1.697 30.493 28.738 0.096 0.000 1.327 272 Q HN 0.793 nan 8.270 nan 0.000 0.449 273 S N 0.360 115.771 115.700 -0.482 0.000 2.586 273 S HA -0.043 4.422 4.470 -0.009 0.000 0.256 273 S C 0.687 175.025 174.600 -0.437 0.000 1.392 273 S CA 0.712 58.302 58.200 -1.016 0.000 0.983 273 S CB 0.206 62.972 63.200 -0.724 0.000 0.897 273 S HN 0.860 nan 8.310 nan 0.000 0.566 274 T N 0.071 114.399 114.554 -0.377 0.000 3.053 274 T HA 0.086 4.430 4.350 -0.009 0.000 0.236 274 T C 0.796 175.415 174.700 -0.135 0.000 0.996 274 T CA 0.468 62.459 62.100 -0.182 0.000 1.185 274 T CB -0.815 67.975 68.868 -0.130 0.000 0.892 274 T HN 0.743 nan 8.240 nan 0.000 0.432 275 N N 1.498 120.113 118.700 -0.143 0.000 2.802 275 N HA 0.482 5.216 4.740 -0.009 0.000 0.288 275 N C -0.416 175.036 175.510 -0.096 0.000 1.268 275 N CA -0.406 52.589 53.050 -0.092 0.000 1.035 275 N CB 0.383 38.829 38.487 -0.068 0.000 1.353 275 N HN 0.399 nan 8.380 nan 0.000 0.522 276 S N -1.033 114.599 115.700 -0.112 0.000 2.622 276 S HA 0.113 4.578 4.470 -0.009 0.000 0.275 276 S C -0.324 174.234 174.600 -0.071 0.000 1.112 276 S CA -0.666 57.484 58.200 -0.084 0.000 0.837 276 S CB 0.536 63.683 63.200 -0.088 0.000 1.082 276 S HN 0.136 nan 8.310 nan 0.000 0.456 277 E N 1.153 121.336 120.200 -0.029 0.000 2.285 277 E HA 0.003 4.347 4.350 -0.009 0.000 0.194 277 E C 0.629 177.240 176.600 0.018 0.000 0.997 277 E CA 0.198 56.594 56.400 -0.007 0.000 0.845 277 E CB -0.100 29.603 29.700 0.004 0.000 0.782 277 E HN 0.712 nan 8.360 nan 0.000 0.491 278 E N 1.285 121.505 120.200 0.033 0.000 2.608 278 E HA -0.021 4.324 4.350 -0.009 0.000 0.259 278 E C -0.624 176.078 176.600 0.170 0.000 0.951 278 E CA 0.243 56.705 56.400 0.104 0.000 0.945 278 E CB 0.347 30.143 29.700 0.160 0.000 0.916 278 E HN 0.023 nan 8.360 nan 0.000 0.477 279 I N 6.243 126.917 120.570 0.175 0.000 2.545 279 I HA 0.422 4.587 4.170 -0.009 0.000 0.292 279 I C -0.605 175.609 176.117 0.162 0.000 1.040 279 I CA -0.797 60.620 61.300 0.195 0.000 1.068 279 I CB 1.070 39.137 38.000 0.111 0.000 1.251 279 I HN 0.598 nan 8.210 nan 0.000 0.424 280 I N 4.057 124.719 120.570 0.154 0.000 3.145 280 I HA 0.721 4.886 4.170 -0.009 0.000 0.313 280 I C -1.543 174.579 176.117 0.009 0.000 1.122 280 I CA -0.538 60.774 61.300 0.021 0.000 0.987 280 I CB 2.347 40.261 38.000 -0.143 0.000 1.236 280 I HN 0.690 nan 8.210 nan 0.000 0.453 281 E N 1.541 121.727 120.200 -0.023 0.000 2.383 281 E HA 0.825 5.170 4.350 -0.009 0.000 0.275 281 E C -1.170 175.403 176.600 -0.044 0.000 0.918 281 E CA -1.097 55.297 56.400 -0.011 0.000 0.764 281 E CB 2.407 32.102 29.700 -0.008 0.000 1.252 281 E HN 1.037 nan 8.360 nan 0.000 0.449 282 G N 0.691 109.471 108.800 -0.033 0.000 2.692 282 G HA2 0.408 4.362 3.960 -0.009 0.000 0.291 282 G HA3 0.408 4.362 3.960 -0.009 0.000 0.291 282 G C -1.557 173.201 174.900 -0.237 0.000 1.423 282 G CA -0.736 44.268 45.100 -0.159 0.000 0.843 282 G HN 0.466 nan 8.290 nan 0.000 0.486 283 E N -0.127 119.780 120.200 -0.489 0.000 2.158 283 E HA 0.564 4.908 4.350 -0.009 0.000 0.271 283 E C -1.440 174.787 176.600 -0.621 0.000 0.911 283 E CA -0.432 55.737 56.400 -0.385 0.000 0.767 283 E CB 1.725 31.280 29.700 -0.241 0.000 1.120 283 E HN 0.453 nan 8.360 nan 0.000 0.405 284 Y N 1.210 121.483 120.300 -0.046 0.000 2.588 284 Y HA 0.255 4.799 4.550 -0.009 0.000 0.343 284 Y C 0.914 176.791 175.900 -0.038 0.000 1.065 284 Y CA -0.967 57.108 58.100 -0.043 0.000 1.038 284 Y CB 1.351 39.787 38.460 -0.041 0.000 1.297 284 Y HN 0.414 nan 8.280 nan 0.000 0.467 285 N N -0.179 118.605 118.700 0.141 0.000 2.336 285 N HA 0.051 4.785 4.740 -0.009 0.000 0.177 285 N C -0.216 175.346 175.510 0.087 0.000 1.018 285 N CA 0.952 54.045 53.050 0.071 0.000 0.878 285 N CB 0.369 38.882 38.487 0.043 0.000 0.997 285 N HN 0.569 nan 8.380 nan 0.000 0.433 286 T N 0.183 114.784 114.554 0.078 0.000 2.907 286 T HA 0.550 4.895 4.350 -0.009 0.000 0.292 286 T C -0.597 174.091 174.700 -0.020 0.000 1.043 286 T CA -0.524 61.603 62.100 0.045 0.000 1.003 286 T CB 3.049 71.913 68.868 -0.005 0.000 1.084 286 T HN -0.325 nan 8.240 nan 0.000 0.483 287 V N 2.866 122.772 119.914 -0.014 0.000 2.439 287 V HA 0.366 4.481 4.120 -0.009 0.000 0.277 287 V C -0.326 175.735 176.094 -0.056 0.000 1.008 287 V CA -0.650 61.607 62.300 -0.070 0.000 0.846 287 V CB 1.253 33.068 31.823 -0.013 0.000 1.031 287 V HN 0.878 nan 8.190 nan 0.000 0.441 288 M N 5.201 124.734 119.600 -0.111 0.000 2.162 288 M HA 0.482 4.957 4.480 -0.009 0.000 0.356 288 M C -1.016 175.213 176.300 -0.118 0.000 1.303 288 M CA -0.301 54.932 55.300 -0.113 0.000 1.116 288 M CB 0.871 33.382 32.600 -0.148 0.000 1.632 288 M HN 0.486 nan 8.290 nan 0.000 0.469 289 L N 5.489 126.638 121.223 -0.124 0.000 2.272 289 L HA 0.409 4.744 4.340 -0.009 0.000 0.284 289 L C 0.060 176.840 176.870 -0.151 0.000 1.045 289 L CA -0.481 54.274 54.840 -0.141 0.000 0.842 289 L CB 0.920 42.859 42.059 -0.199 0.000 1.224 289 L HN 0.836 nan 8.230 nan 0.000 0.430 290 A N 5.690 128.439 122.820 -0.118 0.000 3.232 290 A HA 0.384 4.698 4.320 -0.009 0.000 0.312 290 A C 0.718 178.253 177.584 -0.082 0.000 1.185 290 A CA -0.390 51.582 52.037 -0.108 0.000 1.011 290 A CB -0.350 18.585 19.000 -0.109 0.000 1.096 290 A HN 0.760 nan 8.150 nan 0.000 0.543 291 I N -2.013 118.510 120.570 -0.077 0.000 3.731 291 I HA 0.573 4.737 4.170 -0.009 0.000 0.341 291 I C 0.482 176.581 176.117 -0.030 0.000 1.532 291 I CA 0.110 61.385 61.300 -0.042 0.000 1.163 291 I CB -0.516 37.466 38.000 -0.030 0.000 1.339 291 I HN 0.509 nan 8.210 nan 0.000 0.449 292 G N 2.212 110.988 108.800 -0.041 0.000 2.661 292 G HA2 -0.092 3.863 3.960 -0.009 0.000 0.685 292 G HA3 -0.092 3.863 3.960 -0.009 0.000 0.685 292 G C -0.888 174.004 174.900 -0.013 0.000 1.298 292 G CA -0.998 44.090 45.100 -0.019 0.000 0.855 292 G HN 0.598 nan 8.290 nan 0.000 0.560 293 R N 0.043 120.551 120.500 0.012 0.000 2.795 293 R HA 0.631 4.966 4.340 -0.009 0.000 0.275 293 R C -1.645 174.682 176.300 0.045 0.000 0.981 293 R CA -1.103 55.015 56.100 0.029 0.000 0.917 293 R CB 2.156 32.481 30.300 0.041 0.000 1.202 293 R HN 0.471 nan 8.270 nan 0.000 0.469 294 D N 1.427 121.861 120.400 0.056 0.000 2.344 294 D HA 0.253 4.887 4.640 -0.009 0.000 0.239 294 D C -0.133 176.209 176.300 0.069 0.000 1.064 294 D CA -0.370 53.666 54.000 0.061 0.000 0.829 294 D CB 2.018 42.857 40.800 0.066 0.000 1.129 294 D HN 0.634 nan 8.370 nan 0.000 0.506 295 A N 1.616 124.474 122.820 0.063 0.000 2.587 295 A HA -0.034 4.280 4.320 -0.009 0.000 0.233 295 A C 0.545 178.173 177.584 0.073 0.000 1.049 295 A CA 0.071 52.147 52.037 0.065 0.000 0.754 295 A CB 0.029 19.062 19.000 0.055 0.000 0.977 295 A HN 0.753 nan 8.150 nan 0.000 0.509 296 C N 2.928 122.274 119.300 0.077 0.000 2.700 296 C HA 0.390 4.844 4.460 -0.009 0.000 0.529 296 C C 1.745 176.780 174.990 0.075 0.000 1.093 296 C CA 0.272 59.343 59.018 0.087 0.000 1.320 296 C CB -2.062 25.731 27.740 0.088 0.000 1.478 296 C HN 0.938 nan 8.230 nan 0.000 0.598 297 T N -2.552 112.047 114.554 0.075 0.000 3.004 297 T HA 0.061 4.405 4.350 -0.009 0.000 0.266 297 T C 1.708 176.455 174.700 0.078 0.000 0.986 297 T CA -0.250 61.892 62.100 0.072 0.000 0.902 297 T CB 0.092 68.994 68.868 0.058 0.000 1.118 297 T HN 0.534 nan 8.240 nan 0.000 0.522 298 R N 2.520 123.068 120.500 0.081 0.000 2.060 298 R HA 0.156 4.490 4.340 -0.009 0.000 0.225 298 R C 0.883 177.239 176.300 0.092 0.000 1.155 298 R CA 0.742 56.888 56.100 0.076 0.000 0.930 298 R CB -0.540 29.802 30.300 0.068 0.000 0.829 298 R HN 0.307 nan 8.270 nan 0.000 0.433 299 K N 2.126 122.595 120.400 0.115 0.000 3.006 299 K HA 0.157 4.472 4.320 -0.009 0.000 0.265 299 K C 0.937 177.660 176.600 0.204 0.000 1.279 299 K CA 0.105 56.473 56.287 0.134 0.000 1.229 299 K CB -0.166 32.406 32.500 0.120 0.000 1.555 299 K HN 0.454 nan 8.250 nan 0.000 0.300 300 I N -4.268 116.402 120.570 0.167 0.000 4.219 300 I HA 0.289 4.454 4.170 -0.009 0.000 0.329 300 I C 0.489 176.714 176.117 0.180 0.000 1.427 300 I CA -0.573 60.828 61.300 0.169 0.000 1.151 300 I CB 0.803 38.859 38.000 0.094 0.000 1.369 300 I HN 0.250 nan 8.210 nan 0.000 0.521 301 G N 2.744 111.640 108.800 0.160 0.000 2.314 301 G HA2 -0.256 3.698 3.960 -0.009 0.000 0.292 301 G HA3 -0.256 3.698 3.960 -0.009 0.000 0.292 301 G C 0.458 175.469 174.900 0.186 0.000 1.059 301 G CA 0.541 45.737 45.100 0.160 0.000 0.982 301 G HN 0.498 nan 8.290 nan 0.000 0.505 302 L N -0.864 120.443 121.223 0.141 0.000 2.362 302 L HA -0.026 4.308 4.340 -0.009 0.000 0.219 302 L C 2.644 179.493 176.870 -0.035 0.000 1.134 302 L CA 1.708 56.587 54.840 0.064 0.000 0.807 302 L CB -0.155 41.935 42.059 0.050 0.000 0.927 302 L HN 0.501 nan 8.230 nan 0.000 0.447 303 E N -0.707 119.492 120.200 -0.001 0.000 2.028 303 E HA -0.198 4.146 4.350 -0.009 0.000 0.191 303 E C 2.072 178.648 176.600 -0.039 0.000 0.988 303 E CA 1.623 58.011 56.400 -0.021 0.000 0.799 303 E CB -1.004 28.698 29.700 0.003 0.000 0.755 303 E HN 0.405 nan 8.360 nan 0.000 0.447 304 T N -0.793 113.754 114.554 -0.013 0.000 2.896 304 T HA -0.169 4.176 4.350 -0.009 0.000 0.270 304 T C 1.623 176.276 174.700 -0.078 0.000 1.104 304 T CA 1.506 63.597 62.100 -0.015 0.000 1.115 304 T CB -0.546 68.346 68.868 0.039 0.000 0.843 304 T HN 0.193 nan 8.240 nan 0.000 0.523 305 V N -3.967 115.834 119.914 -0.187 0.000 3.432 305 V HA 0.683 4.798 4.120 -0.009 0.000 0.298 305 V C 1.353 177.306 176.094 -0.234 0.000 1.464 305 V CA -0.137 61.993 62.300 -0.284 0.000 1.046 305 V CB -0.642 30.748 31.823 -0.721 0.000 0.887 305 V HN 0.698 nan 8.190 nan 0.000 0.441 306 G N 1.194 109.891 108.800 -0.171 0.000 2.353 306 G HA2 -0.149 3.806 3.960 -0.009 0.000 0.294 306 G HA3 -0.149 3.806 3.960 -0.009 0.000 0.294 306 G C -0.258 174.546 174.900 -0.160 0.000 1.077 306 G CA 0.266 45.288 45.100 -0.130 0.000 1.098 306 G HN 0.877 nan 8.290 nan 0.000 0.511 307 V N 1.785 121.597 119.914 -0.170 0.000 2.370 307 V HA 0.453 4.567 4.120 -0.009 0.000 0.283 307 V C 0.818 176.856 176.094 -0.092 0.000 1.023 307 V CA -0.362 61.842 62.300 -0.160 0.000 0.857 307 V CB 1.611 33.323 31.823 -0.185 0.000 0.985 307 V HN 0.738 nan 8.190 nan 0.000 0.443 308 K N 6.678 127.030 120.400 -0.081 0.000 2.298 308 K HA 0.710 5.025 4.320 -0.009 0.000 0.280 308 K C -0.546 176.029 176.600 -0.041 0.000 1.032 308 K CA -0.330 55.926 56.287 -0.053 0.000 0.958 308 K CB 1.435 33.905 32.500 -0.049 0.000 0.978 308 K HN 0.737 nan 8.250 nan 0.000 0.472 309 I N -0.802 119.754 120.570 -0.024 0.000 2.865 309 I HA 0.301 4.466 4.170 -0.009 0.000 0.302 309 I C -0.891 175.221 176.117 -0.008 0.000 1.140 309 I CA -1.092 60.200 61.300 -0.013 0.000 1.021 309 I CB 2.138 40.138 38.000 0.001 0.000 1.233 309 I HN 0.686 nan 8.210 nan 0.000 0.427 310 N N 4.242 122.939 118.700 -0.005 0.000 2.543 310 N HA -0.050 4.684 4.740 -0.009 0.000 0.289 310 N C 0.794 176.307 175.510 0.005 0.000 1.223 310 N CA 0.349 53.398 53.050 -0.002 0.000 1.080 310 N CB 0.293 38.779 38.487 -0.002 0.000 1.450 310 N HN 0.631 nan 8.380 nan 0.000 0.501 311 E N 1.875 122.078 120.200 0.004 0.000 2.324 311 E HA -0.274 4.070 4.350 -0.009 0.000 0.205 311 E C 1.292 177.900 176.600 0.013 0.000 1.031 311 E CA 1.073 57.478 56.400 0.009 0.000 0.836 311 E CB 0.194 29.897 29.700 0.006 0.000 0.742 311 E HN 0.684 nan 8.360 nan 0.000 0.491 312 K N 0.050 120.457 120.400 0.011 0.000 2.029 312 K HA -0.066 4.248 4.320 -0.009 0.000 0.205 312 K C 2.167 178.778 176.600 0.019 0.000 1.042 312 K CA 1.666 57.961 56.287 0.014 0.000 0.949 312 K CB -0.046 32.460 32.500 0.011 0.000 0.740 312 K HN 0.188 nan 8.250 nan 0.000 0.442 313 T N -3.111 111.453 114.554 0.017 0.000 3.067 313 T HA 0.150 4.495 4.350 -0.009 0.000 0.261 313 T C 1.441 176.157 174.700 0.027 0.000 1.110 313 T CA 0.977 63.090 62.100 0.021 0.000 1.113 313 T CB 0.140 69.019 68.868 0.017 0.000 0.917 313 T HN 0.507 nan 8.240 nan 0.000 0.499 314 G N 1.405 110.220 108.800 0.026 0.000 2.253 314 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.251 314 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.251 314 G C 0.254 175.172 174.900 0.030 0.000 0.998 314 G CA 0.157 45.276 45.100 0.032 0.000 0.621 314 G HN 0.620 nan 8.290 nan 0.000 0.524 315 K N 0.366 120.780 120.400 0.024 0.000 2.230 315 K HA 0.472 4.786 4.320 -0.009 0.000 0.253 315 K C 0.552 177.159 176.600 0.011 0.000 1.008 315 K CA -0.018 56.281 56.287 0.020 0.000 0.910 315 K CB 0.703 33.211 32.500 0.013 0.000 0.994 315 K HN 0.379 nan 8.250 nan 0.000 0.495 316 I N 3.342 123.917 120.570 0.009 0.000 2.355 316 I HA 0.186 4.350 4.170 -0.009 0.000 0.288 316 I C -2.217 173.890 176.117 -0.018 0.000 0.999 316 I CA -2.438 58.861 61.300 -0.002 0.000 1.163 316 I CB 1.743 39.748 38.000 0.007 0.000 1.316 316 I HN 0.163 nan 8.210 nan 0.000 0.454 317 P HA 0.144 nan 4.420 nan 0.000 0.268 317 P C -0.778 176.493 177.300 -0.048 0.000 1.205 317 P CA -0.007 63.069 63.100 -0.041 0.000 0.771 317 P CB 1.069 32.744 31.700 -0.041 0.000 0.858 318 V N 1.694 121.575 119.914 -0.056 0.000 3.087 318 V HA 0.390 4.505 4.120 -0.009 0.000 0.306 318 V C 0.185 176.246 176.094 -0.054 0.000 1.187 318 V CA -0.469 61.801 62.300 -0.051 0.000 0.999 318 V CB 2.454 34.260 31.823 -0.028 0.000 1.049 318 V HN 0.717 nan 8.190 nan 0.000 0.431 319 T N 0.269 114.799 114.554 -0.039 0.000 2.701 319 T HA 0.110 4.454 4.350 -0.009 0.000 0.303 319 T C 0.794 175.484 174.700 -0.016 0.000 1.030 319 T CA 0.503 62.586 62.100 -0.028 0.000 1.010 319 T CB 0.433 69.292 68.868 -0.015 0.000 1.007 319 T HN 0.874 nan 8.240 nan 0.000 0.532 320 D N -1.091 119.305 120.400 -0.008 0.000 2.358 320 D HA -0.021 4.613 4.640 -0.009 0.000 0.241 320 D C 0.780 177.114 176.300 0.056 0.000 1.094 320 D CA 0.372 54.375 54.000 0.005 0.000 0.907 320 D CB -0.301 40.504 40.800 0.009 0.000 0.893 320 D HN 0.825 nan 8.370 nan 0.000 0.528 321 E N -0.142 120.101 120.200 0.071 0.000 2.758 321 E HA 0.069 4.414 4.350 -0.009 0.000 0.215 321 E C -0.475 176.228 176.600 0.171 0.000 0.985 321 E CA -0.235 56.231 56.400 0.110 0.000 1.102 321 E CB 0.397 30.163 29.700 0.110 0.000 1.042 321 E HN 0.024 nan 8.360 nan 0.000 0.480 322 E N 0.848 121.133 120.200 0.142 0.000 2.791 322 E HA -0.247 4.098 4.350 -0.009 0.000 0.271 322 E C -0.187 176.561 176.600 0.246 0.000 1.044 322 E CA 0.747 57.248 56.400 0.170 0.000 0.814 322 E CB -1.338 28.475 29.700 0.189 0.000 1.400 322 E HN 0.331 nan 8.360 nan 0.000 0.423 323 Q N 0.751 120.631 119.800 0.134 0.000 2.241 323 Q HA 0.436 4.770 4.340 -0.009 0.000 0.254 323 Q C 0.450 176.334 176.000 -0.193 0.000 0.917 323 Q CA 0.077 55.784 55.803 -0.160 0.000 0.919 323 Q CB 0.974 29.593 28.738 -0.199 0.000 1.237 323 Q HN 0.280 nan 8.270 nan 0.000 0.434 324 T N 0.236 114.615 114.554 -0.291 0.000 2.833 324 T HA 0.111 4.456 4.350 -0.009 0.000 0.292 324 T C 0.988 175.560 174.700 -0.212 0.000 1.031 324 T CA 0.145 62.122 62.100 -0.206 0.000 0.937 324 T CB 0.275 69.019 68.868 -0.208 0.000 1.256 324 T HN 0.810 nan 8.240 nan 0.000 0.551 325 N N -0.696 117.902 118.700 -0.170 0.000 2.381 325 N HA -0.035 4.700 4.740 -0.009 0.000 0.182 325 N C 0.134 175.540 175.510 -0.174 0.000 1.025 325 N CA 0.335 53.299 53.050 -0.143 0.000 0.888 325 N CB -0.482 37.939 38.487 -0.110 0.000 0.965 325 N HN 0.363 nan 8.380 nan 0.000 0.438 326 V N 1.843 121.602 119.914 -0.259 0.000 2.334 326 V HA 0.202 4.317 4.120 -0.009 0.000 0.267 326 V C -1.402 174.459 176.094 -0.389 0.000 1.040 326 V CA -1.471 60.632 62.300 -0.328 0.000 0.866 326 V CB 1.273 32.782 31.823 -0.524 0.000 1.019 326 V HN 0.009 nan 8.190 nan 0.000 0.468 327 P HA -0.206 nan 4.420 nan 0.000 0.218 327 P C 0.941 178.175 177.300 -0.110 0.000 1.147 327 P CA 1.700 64.715 63.100 -0.141 0.000 0.827 327 P CB -0.040 31.677 31.700 0.029 0.000 0.778 328 Y N -3.033 117.202 120.300 -0.109 0.000 2.457 328 Y HA 0.445 4.991 4.550 -0.006 0.000 0.263 328 Y C 0.406 176.328 175.900 0.037 0.000 1.164 328 Y CA -0.890 57.212 58.100 0.003 0.000 1.274 328 Y CB -0.551 37.882 38.460 -0.046 0.000 1.097 328 Y HN -0.188 nan 8.280 nan 0.000 0.523 329 I N 1.392 121.650 120.570 -0.520 0.000 2.436 329 I HA 0.348 4.513 4.170 -0.009 0.000 0.289 329 I C -1.249 174.674 176.117 -0.323 0.000 1.010 329 I CA -0.930 60.189 61.300 -0.302 0.000 1.098 329 I CB 1.324 39.004 38.000 -0.534 0.000 1.266 329 I HN -0.035 nan 8.210 nan 0.000 0.434 330 Y N 3.889 124.201 120.300 0.020 0.000 2.621 330 Y HA 0.824 5.368 4.550 -0.010 0.000 0.334 330 Y C 0.201 176.126 175.900 0.042 0.000 1.074 330 Y CA -0.992 57.119 58.100 0.019 0.000 1.149 330 Y CB 2.033 40.510 38.460 0.029 0.000 1.302 330 Y HN 0.557 nan 8.280 nan 0.000 0.501 331 A N 1.555 124.494 122.820 0.198 0.000 2.449 331 A HA 0.829 5.143 4.320 -0.009 0.000 0.302 331 A C -1.789 175.870 177.584 0.125 0.000 1.048 331 A CA -0.529 51.586 52.037 0.130 0.000 0.708 331 A CB 1.207 20.253 19.000 0.077 0.000 1.274 331 A HN 0.577 nan 8.150 nan 0.000 0.410 332 I N 0.327 120.959 120.570 0.103 0.000 2.969 332 I HA 0.768 4.933 4.170 -0.009 0.000 0.307 332 I C 0.685 176.853 176.117 0.085 0.000 1.149 332 I CA 1.056 62.416 61.300 0.100 0.000 1.008 332 I CB 2.206 40.253 38.000 0.078 0.000 1.232 332 I HN 1.811 nan 8.210 nan 0.000 0.435 333 G N 3.849 112.709 108.800 0.099 0.000 2.642 333 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.231 333 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.231 333 G C 0.303 175.257 174.900 0.090 0.000 1.338 333 G CA 0.189 45.339 45.100 0.084 0.000 0.883 333 G HN 0.594 nan 8.290 nan 0.000 0.570 334 D N 0.178 120.624 120.400 0.077 0.000 2.157 334 D HA -0.203 4.431 4.640 -0.009 0.000 0.191 334 D C 2.571 178.912 176.300 0.068 0.000 1.004 334 D CA 2.200 56.247 54.000 0.078 0.000 0.854 334 D CB -0.413 40.432 40.800 0.076 0.000 0.936 334 D HN 0.860 nan 8.370 nan 0.000 0.446 335 I N -1.445 119.162 120.570 0.062 0.000 2.502 335 I HA -0.167 3.997 4.170 -0.009 0.000 0.258 335 I C 0.745 176.888 176.117 0.044 0.000 1.172 335 I CA 0.136 61.468 61.300 0.053 0.000 1.430 335 I CB -0.479 37.552 38.000 0.052 0.000 1.086 335 I HN -0.117 nan 8.210 nan 0.000 0.440 336 L N 1.786 123.038 121.223 0.048 0.000 2.492 336 L HA 0.050 4.385 4.340 -0.009 0.000 0.280 336 L C 0.586 177.460 176.870 0.008 0.000 1.240 336 L CA 0.707 55.563 54.840 0.026 0.000 0.831 336 L CB -0.095 41.985 42.059 0.035 0.000 1.100 336 L HN 0.334 nan 8.230 nan 0.000 0.505 337 E N 1.469 121.657 120.200 -0.021 0.000 2.191 337 E HA 0.129 4.473 4.350 -0.009 0.000 0.278 337 E C -0.792 175.776 176.600 -0.053 0.000 0.972 337 E CA -0.590 55.794 56.400 -0.026 0.000 0.804 337 E CB 0.622 30.306 29.700 -0.027 0.000 1.110 337 E HN 0.590 nan 8.360 nan 0.000 0.394 338 D N 2.843 123.222 120.400 -0.036 0.000 2.697 338 D HA -0.177 4.457 4.640 -0.009 0.000 0.235 338 D C -0.552 175.701 176.300 -0.079 0.000 1.167 338 D CA 1.058 55.030 54.000 -0.046 0.000 0.656 338 D CB -0.366 40.403 40.800 -0.052 0.000 1.025 338 D HN 0.344 nan 8.370 nan 0.000 0.419 339 K N -0.635 119.738 120.400 -0.044 0.000 2.263 339 K HA 0.610 4.924 4.320 -0.009 0.000 0.249 339 K C -0.402 176.259 176.600 0.101 0.000 1.076 339 K CA -0.804 55.470 56.287 -0.022 0.000 0.884 339 K CB 1.641 34.113 32.500 -0.047 0.000 1.394 339 K HN 0.000 nan 8.250 nan 0.000 0.476 340 V N 1.217 121.265 119.914 0.224 0.000 2.333 340 V HA 0.265 4.380 4.120 -0.009 0.000 0.274 340 V C -0.614 175.560 176.094 0.133 0.000 1.028 340 V CA -0.347 62.042 62.300 0.148 0.000 0.851 340 V CB 0.519 32.419 31.823 0.128 0.000 1.000 340 V HN 0.571 nan 8.190 nan 0.000 0.456 341 E N 7.107 127.374 120.200 0.112 0.000 1.896 341 E HA 0.350 4.694 4.350 -0.009 0.000 0.276 341 E C -0.654 176.014 176.600 0.112 0.000 1.171 341 E CA 0.415 56.883 56.400 0.114 0.000 1.118 341 E CB -0.068 29.706 29.700 0.123 0.000 1.077 341 E HN 0.678 nan 8.360 nan 0.000 0.452 342 L N 0.891 122.163 121.223 0.081 0.000 2.445 342 L HA 0.213 4.547 4.340 -0.009 0.000 0.262 342 L C 1.253 178.143 176.870 0.032 0.000 0.974 342 L CA -0.626 54.248 54.840 0.057 0.000 0.822 342 L CB 2.096 44.172 42.059 0.029 0.000 1.339 342 L HN 0.227 nan 8.230 nan 0.000 0.409 343 T N 1.421 115.991 114.554 0.027 0.000 2.624 343 T HA -0.116 4.228 4.350 -0.009 0.000 0.268 343 T C -1.113 173.579 174.700 -0.013 0.000 1.041 343 T CA 1.949 64.052 62.100 0.005 0.000 1.159 343 T CB -0.565 68.302 68.868 -0.001 0.000 0.863 343 T HN 0.483 nan 8.240 nan 0.000 0.434 344 P HA -0.059 nan 4.420 nan 0.000 0.218 344 P C 1.791 179.055 177.300 -0.060 0.000 1.148 344 P CA 0.803 63.882 63.100 -0.036 0.000 0.822 344 P CB -0.313 31.366 31.700 -0.036 0.000 0.784 345 V N -2.405 117.469 119.914 -0.067 0.000 2.488 345 V HA -0.044 4.071 4.120 -0.009 0.000 0.246 345 V C 2.172 178.212 176.094 -0.091 0.000 1.046 345 V CA 1.669 63.894 62.300 -0.126 0.000 1.053 345 V CB -1.799 29.934 31.823 -0.148 0.000 0.679 345 V HN 0.036 nan 8.190 nan 0.000 0.458 346 A N 2.010 124.812 122.820 -0.030 0.000 1.908 346 A HA -0.159 4.156 4.320 -0.009 0.000 0.218 346 A C 2.263 179.834 177.584 -0.022 0.000 1.181 346 A CA 2.445 54.480 52.037 -0.004 0.000 0.627 346 A CB -0.831 18.174 19.000 0.008 0.000 0.818 346 A HN 0.952 nan 8.150 nan 0.000 0.445 347 I N -3.379 117.170 120.570 -0.035 0.000 2.315 347 I HA -0.231 3.933 4.170 -0.009 0.000 0.248 347 I C 2.223 178.316 176.117 -0.041 0.000 1.117 347 I CA 1.754 63.033 61.300 -0.034 0.000 1.404 347 I CB -0.625 37.356 38.000 -0.031 0.000 1.071 347 I HN 0.233 nan 8.210 nan 0.000 0.419 348 Q N 1.652 121.412 119.800 -0.066 0.000 2.020 348 Q HA -0.161 4.173 4.340 -0.009 0.000 0.202 348 Q C 2.587 178.547 176.000 -0.068 0.000 0.982 348 Q CA 2.148 57.904 55.803 -0.080 0.000 0.838 348 Q CB -0.357 28.302 28.738 -0.131 0.000 0.899 348 Q HN 0.722 nan 8.270 nan 0.000 0.423 349 A N 0.898 123.672 122.820 -0.076 0.000 1.892 349 A HA -0.175 4.140 4.320 -0.009 0.000 0.218 349 A C 2.311 179.896 177.584 0.001 0.000 1.188 349 A CA 2.085 54.114 52.037 -0.014 0.000 0.631 349 A CB -1.269 17.762 19.000 0.053 0.000 0.822 349 A HN 0.497 nan 8.150 nan 0.000 0.447 350 G N -0.542 108.256 108.800 -0.003 0.000 2.459 350 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.217 350 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.217 350 G C 1.752 176.652 174.900 0.000 0.000 1.183 350 G CA 1.235 46.334 45.100 -0.001 0.000 0.776 350 G HN 0.652 nan 8.290 nan 0.000 0.552 351 R N 0.018 120.517 120.500 -0.000 0.000 2.075 351 R HA 0.115 4.450 4.340 -0.009 0.000 0.232 351 R C 2.470 178.787 176.300 0.028 0.000 1.126 351 R CA 1.032 57.144 56.100 0.019 0.000 0.963 351 R CB -0.382 29.922 30.300 0.007 0.000 0.858 351 R HN 0.390 nan 8.270 nan 0.000 0.435 352 L N 0.722 121.945 121.223 -0.000 0.000 2.109 352 L HA -0.124 4.211 4.340 -0.009 0.000 0.207 352 L C 2.465 179.315 176.870 -0.034 0.000 1.086 352 L CA 0.384 55.218 54.840 -0.010 0.000 0.760 352 L CB -0.449 41.598 42.059 -0.020 0.000 0.910 352 L HN 0.278 nan 8.230 nan 0.000 0.437 353 L N 0.553 121.749 121.223 -0.045 0.000 2.012 353 L HA -0.201 4.133 4.340 -0.009 0.000 0.210 353 L C 2.634 179.406 176.870 -0.163 0.000 1.073 353 L CA 2.202 56.974 54.840 -0.114 0.000 0.748 353 L CB -0.816 41.172 42.059 -0.119 0.000 0.891 353 L HN 0.148 nan 8.230 nan 0.000 0.431 354 A N -1.166 121.619 122.820 -0.058 0.000 1.883 354 A HA -0.278 4.036 4.320 -0.009 0.000 0.217 354 A C 2.226 179.825 177.584 0.024 0.000 1.186 354 A CA 1.921 53.983 52.037 0.042 0.000 0.624 354 A CB -0.689 18.429 19.000 0.195 0.000 0.822 354 A HN 0.683 nan 8.150 nan 0.000 0.444 355 Q N -0.873 118.947 119.800 0.033 0.000 2.135 355 Q HA -0.173 4.161 4.340 -0.009 0.000 0.204 355 Q C 2.398 178.290 176.000 -0.180 0.000 0.981 355 Q CA 1.523 57.282 55.803 -0.073 0.000 0.856 355 Q CB -0.145 28.589 28.738 -0.007 0.000 0.902 355 Q HN 0.623 nan 8.270 nan 0.000 0.425 356 R N 0.056 120.459 120.500 -0.161 0.000 2.062 356 R HA -0.041 4.294 4.340 -0.009 0.000 0.229 356 R C 2.312 178.457 176.300 -0.258 0.000 1.128 356 R CA 0.896 56.892 56.100 -0.172 0.000 0.960 356 R CB -0.220 30.002 30.300 -0.131 0.000 0.855 356 R HN 0.252 nan 8.270 nan 0.000 0.432 357 L N -0.519 120.449 121.223 -0.426 0.000 2.141 357 L HA -0.129 4.205 4.340 -0.009 0.000 0.209 357 L C 0.761 177.160 176.870 -0.786 0.000 1.094 357 L CA 1.232 55.638 54.840 -0.725 0.000 0.763 357 L CB -0.028 41.302 42.059 -1.214 0.000 0.908 357 L HN 0.248 nan 8.230 nan 0.000 0.437 358 Y N -1.813 118.424 120.300 -0.105 0.000 2.721 358 Y HA 0.519 5.063 4.550 -0.010 0.000 0.251 358 Y C 0.705 176.406 175.900 -0.332 0.000 1.136 358 Y CA -0.184 57.847 58.100 -0.116 0.000 1.142 358 Y CB 0.324 38.792 38.460 0.014 0.000 1.212 358 Y HN -0.007 nan 8.280 nan 0.000 0.565 359 A N -0.911 121.731 122.820 -0.296 0.000 2.574 359 A HA 0.517 4.831 4.320 -0.009 0.000 0.246 359 A C 1.478 178.922 177.584 -0.233 0.000 1.025 359 A CA 0.155 51.933 52.037 -0.431 0.000 1.043 359 A CB -0.550 17.900 19.000 -0.917 0.000 1.177 359 A HN 0.650 nan 8.150 nan 0.000 0.526 360 G N 0.468 109.171 108.800 -0.162 0.000 2.258 360 G HA2 -0.195 3.759 3.960 -0.009 0.000 0.274 360 G HA3 -0.195 3.759 3.960 -0.009 0.000 0.274 360 G C 0.378 175.220 174.900 -0.097 0.000 1.021 360 G CA 0.930 45.967 45.100 -0.105 0.000 0.798 360 G HN 1.602 nan 8.290 nan 0.000 0.507 361 S N -0.438 115.191 115.700 -0.118 0.000 2.548 361 S HA 0.533 4.998 4.470 -0.009 0.000 0.277 361 S C 1.565 176.128 174.600 -0.062 0.000 1.315 361 S CA 0.851 59.000 58.200 -0.085 0.000 1.050 361 S CB 0.815 63.963 63.200 -0.087 0.000 0.918 361 S HN 1.149 nan 8.310 nan 0.000 0.497 362 T N 1.768 116.298 114.554 -0.041 0.000 3.134 362 T HA 0.282 4.626 4.350 -0.009 0.000 0.260 362 T C 0.087 174.777 174.700 -0.018 0.000 1.027 362 T CA -0.363 61.721 62.100 -0.027 0.000 0.913 362 T CB -0.252 68.605 68.868 -0.019 0.000 1.046 362 T HN 0.311 nan 8.240 nan 0.000 0.553 363 V N 2.639 122.540 119.914 -0.021 0.000 2.488 363 V HA 0.341 4.455 4.120 -0.009 0.000 0.277 363 V C 0.189 176.281 176.094 -0.004 0.000 1.046 363 V CA -0.611 61.682 62.300 -0.012 0.000 0.986 363 V CB 0.711 32.524 31.823 -0.017 0.000 0.989 363 V HN 0.453 nan 8.190 nan 0.000 0.475 364 K N 3.078 123.485 120.400 0.011 0.000 2.123 364 K HA 0.509 4.824 4.320 -0.009 0.000 0.248 364 K C -0.472 176.151 176.600 0.039 0.000 0.969 364 K CA -0.610 55.699 56.287 0.037 0.000 0.882 364 K CB 1.578 34.110 32.500 0.054 0.000 1.080 364 K HN 0.648 nan 8.250 nan 0.000 0.441 365 C N 2.148 121.493 119.300 0.075 0.000 2.566 365 C HA 0.098 4.552 4.460 -0.009 0.000 0.393 365 C C -0.033 174.987 174.990 0.051 0.000 1.309 365 C CA -0.208 58.806 59.018 -0.007 0.000 1.801 365 C CB -0.867 26.833 27.740 -0.067 0.000 2.493 365 C HN 0.671 nan 8.230 nan 0.000 0.575 366 D N 4.337 124.706 120.400 -0.052 0.000 2.441 366 D HA 0.194 4.828 4.640 -0.009 0.000 0.221 366 D C -0.098 176.192 176.300 -0.017 0.000 1.156 366 D CA -0.132 53.886 54.000 0.029 0.000 0.896 366 D CB 0.207 41.005 40.800 -0.003 0.000 1.028 366 D HN 0.679 nan 8.370 nan 0.000 0.509 367 Y N 1.465 121.762 120.300 -0.005 0.000 2.470 367 Y HA 0.136 4.681 4.550 -0.009 0.000 0.302 367 Y C 0.632 176.529 175.900 -0.006 0.000 1.194 367 Y CA -0.132 57.965 58.100 -0.005 0.000 1.271 367 Y CB 0.035 38.494 38.460 -0.001 0.000 1.092 367 Y HN 0.165 nan 8.280 nan 0.000 0.513 368 E N 0.944 121.214 120.200 0.116 0.000 2.197 368 E HA 0.149 4.493 4.350 -0.009 0.000 0.281 368 E C 0.161 176.779 176.600 0.030 0.000 0.995 368 E CA -0.302 56.140 56.400 0.070 0.000 0.808 368 E CB 0.572 30.308 29.700 0.060 0.000 1.093 368 E HN 0.247 nan 8.360 nan 0.000 0.394 369 N N 0.429 119.144 118.700 0.025 0.000 2.735 369 N HA -0.159 4.575 4.740 -0.009 0.000 0.248 369 N C -0.525 174.970 175.510 -0.026 0.000 1.083 369 N CA 0.391 53.440 53.050 -0.002 0.000 0.703 369 N CB -1.346 37.135 38.487 -0.010 0.000 1.005 369 N HN 0.168 nan 8.380 nan 0.000 0.550 370 V N 2.351 122.255 119.914 -0.017 0.000 2.450 370 V HA 0.102 4.216 4.120 -0.009 0.000 0.281 370 V C -0.990 175.075 176.094 -0.049 0.000 1.019 370 V CA -0.671 61.606 62.300 -0.038 0.000 1.062 370 V CB 0.510 32.318 31.823 -0.025 0.000 0.979 370 V HN 0.145 nan 8.190 nan 0.000 0.477 371 P HA 0.201 nan 4.420 nan 0.000 0.269 371 P C -0.274 176.977 177.300 -0.081 0.000 1.215 371 P CA 0.127 63.171 63.100 -0.094 0.000 0.780 371 P CB 1.150 32.776 31.700 -0.122 0.000 0.898 372 T N -0.603 113.889 114.554 -0.103 0.000 2.885 372 T HA 0.540 4.885 4.350 -0.009 0.000 0.322 372 T C -1.693 172.872 174.700 -0.224 0.000 1.387 372 T CA -0.395 61.638 62.100 -0.112 0.000 1.041 372 T CB 1.366 70.213 68.868 -0.034 0.000 1.287 372 T HN 0.684 nan 8.240 nan 0.000 0.491 373 T N 1.777 116.157 114.554 -0.290 0.000 3.071 373 T HA 0.568 4.912 4.350 -0.009 0.000 0.311 373 T C -1.231 173.081 174.700 -0.648 0.000 1.042 373 T CA -0.479 61.319 62.100 -0.503 0.000 1.028 373 T CB 0.999 69.554 68.868 -0.520 0.000 1.068 373 T HN 0.506 nan 8.240 nan 0.000 0.451 374 V N 5.820 125.385 119.914 -0.581 0.000 2.461 374 V HA 0.386 4.501 4.120 -0.009 0.000 0.275 374 V C 0.051 175.886 176.094 -0.430 0.000 1.047 374 V CA -0.388 61.671 62.300 -0.401 0.000 0.955 374 V CB 0.304 31.971 31.823 -0.259 0.000 0.988 374 V HN 0.912 nan 8.190 nan 0.000 0.471 375 F N 3.588 123.478 119.950 -0.101 0.000 2.733 375 F HA 0.181 4.702 4.527 -0.009 0.000 0.344 375 F C 1.514 177.112 175.800 -0.336 0.000 1.179 375 F CA -0.503 57.341 58.000 -0.260 0.000 1.316 375 F CB -0.387 38.411 39.000 -0.336 0.000 1.577 375 F HN 0.584 nan 8.300 nan 0.000 0.591 376 T N -2.624 111.912 114.554 -0.031 0.000 2.754 376 T HA 0.150 4.495 4.350 -0.009 0.000 0.286 376 T C -1.501 173.266 174.700 0.112 0.000 0.997 376 T CA -1.646 60.487 62.100 0.055 0.000 0.982 376 T CB 0.808 69.727 68.868 0.085 0.000 1.027 376 T HN -0.038 nan 8.240 nan 0.000 0.529 377 P HA -0.026 nan 4.420 nan 0.000 0.217 377 P C 0.177 177.585 177.300 0.181 0.000 1.151 377 P CA 0.727 63.980 63.100 0.255 0.000 0.849 377 P CB 0.017 31.855 31.700 0.230 0.000 0.787 378 L N 0.147 121.389 121.223 0.031 0.000 2.301 378 L HA 0.234 4.569 4.340 -0.009 0.000 0.278 378 L C -0.089 176.816 176.870 0.057 0.000 1.022 378 L CA -0.766 54.035 54.840 -0.065 0.000 0.854 378 L CB 0.152 41.949 42.059 -0.436 0.000 1.226 378 L HN -0.158 nan 8.230 nan 0.000 0.429 379 E N 3.087 123.362 120.200 0.124 0.000 2.502 379 E HA -0.071 4.273 4.350 -0.009 0.000 0.261 379 E C -1.357 175.304 176.600 0.102 0.000 0.974 379 E CA 0.620 57.052 56.400 0.052 0.000 0.936 379 E CB 0.516 30.256 29.700 0.066 0.000 0.926 379 E HN 0.420 nan 8.360 nan 0.000 0.459 380 Y N 2.021 122.233 120.300 -0.146 0.000 2.338 380 Y HA 0.476 5.021 4.550 -0.009 0.000 0.328 380 Y C -0.268 175.555 175.900 -0.127 0.000 0.965 380 Y CA -1.073 56.975 58.100 -0.086 0.000 1.208 380 Y CB 1.018 39.419 38.460 -0.097 0.000 1.132 380 Y HN 0.458 nan 8.280 nan 0.000 0.469 381 G N 3.228 111.935 108.800 -0.156 0.000 2.389 381 G HA2 0.788 4.742 3.960 -0.009 0.000 0.328 381 G HA3 0.788 4.742 3.960 -0.009 0.000 0.328 381 G C -1.525 173.175 174.900 -0.334 0.000 1.133 381 G CA -0.317 44.608 45.100 -0.292 0.000 0.891 381 G HN 1.073 nan 8.290 nan 0.000 0.485 382 A N -0.523 122.103 122.820 -0.324 0.000 2.612 382 A HA 0.729 5.044 4.320 -0.009 0.000 0.293 382 A C -1.195 176.304 177.584 -0.142 0.000 1.075 382 A CA -0.451 51.456 52.037 -0.217 0.000 0.680 382 A CB 1.542 20.371 19.000 -0.284 0.000 1.279 382 A HN 1.913 nan 8.150 nan 0.000 0.411 383 C N 0.702 119.919 119.300 -0.139 0.000 2.947 383 C HA 0.768 5.223 4.460 -0.009 0.000 0.401 383 C C 0.332 175.271 174.990 -0.085 0.000 1.019 383 C CA 1.325 60.278 59.018 -0.108 0.000 1.230 383 C CB 0.397 28.046 27.740 -0.152 0.000 1.644 383 C HN 3.033 nan 8.230 nan 0.000 0.523 384 G N 4.457 113.235 108.800 -0.038 0.000 2.526 384 G HA2 0.004 3.959 3.960 -0.009 0.000 0.250 384 G HA3 0.004 3.959 3.960 -0.009 0.000 0.250 384 G C -0.991 173.945 174.900 0.059 0.000 1.289 384 G CA -0.473 44.631 45.100 0.007 0.000 0.947 384 G HN 1.174 nan 8.290 nan 0.000 0.517 385 L N 1.166 122.449 121.223 0.099 0.000 2.456 385 L HA 0.425 4.759 4.340 -0.009 0.000 0.272 385 L C 1.749 178.769 176.870 0.250 0.000 1.189 385 L CA 0.189 55.118 54.840 0.150 0.000 0.846 385 L CB 0.835 42.983 42.059 0.149 0.000 1.111 385 L HN 0.993 nan 8.230 nan 0.000 0.475 386 S N 0.935 116.780 115.700 0.242 0.000 2.641 386 S HA 0.071 4.535 4.470 -0.009 0.000 0.261 386 S C 0.845 175.532 174.600 0.145 0.000 1.257 386 S CA -0.347 58.012 58.200 0.265 0.000 0.983 386 S CB 1.291 64.602 63.200 0.185 0.000 0.990 386 S HN 0.746 nan 8.310 nan 0.000 0.572 387 E N 0.897 121.118 120.200 0.035 0.000 2.015 387 E HA -0.204 4.140 4.350 -0.009 0.000 0.191 387 E C 2.096 178.721 176.600 0.042 0.000 0.991 387 E CA 1.405 57.815 56.400 0.017 0.000 0.802 387 E CB -0.315 29.361 29.700 -0.041 0.000 0.759 387 E HN 0.814 nan 8.360 nan 0.000 0.447 388 E N 1.044 121.267 120.200 0.038 0.000 2.097 388 E HA -0.291 4.054 4.350 -0.009 0.000 0.196 388 E C 1.998 178.637 176.600 0.064 0.000 1.000 388 E CA 1.611 58.037 56.400 0.044 0.000 0.804 388 E CB -0.413 29.311 29.700 0.039 0.000 0.740 388 E HN 0.091 nan 8.360 nan 0.000 0.454 389 K N 1.661 122.109 120.400 0.081 0.000 2.217 389 K HA 0.058 4.372 4.320 -0.009 0.000 0.202 389 K C 2.044 178.728 176.600 0.139 0.000 1.051 389 K CA 1.355 57.700 56.287 0.096 0.000 0.952 389 K CB -0.425 32.133 32.500 0.097 0.000 0.736 389 K HN 0.165 nan 8.250 nan 0.000 0.453 390 A N 0.550 123.455 122.820 0.142 0.000 1.930 390 A HA -0.073 4.242 4.320 -0.009 0.000 0.217 390 A C 2.250 179.967 177.584 0.222 0.000 1.175 390 A CA 1.769 53.915 52.037 0.181 0.000 0.627 390 A CB -0.899 18.151 19.000 0.084 0.000 0.815 390 A HN 0.271 nan 8.150 nan 0.000 0.443 391 V N -1.990 118.006 119.914 0.136 0.000 2.488 391 V HA -0.113 4.002 4.120 -0.009 0.000 0.246 391 V C 1.927 178.089 176.094 0.113 0.000 1.046 391 V CA 2.174 64.545 62.300 0.119 0.000 1.053 391 V CB -0.898 30.965 31.823 0.066 0.000 0.679 391 V HN 0.605 nan 8.190 nan 0.000 0.458 392 E N 0.312 120.568 120.200 0.092 0.000 2.463 392 E HA -0.227 4.118 4.350 -0.009 0.000 0.201 392 E C 1.998 178.625 176.600 0.045 0.000 1.045 392 E CA 1.280 57.715 56.400 0.059 0.000 0.872 392 E CB 0.084 29.813 29.700 0.049 0.000 0.797 392 E HN 0.789 nan 8.360 nan 0.000 0.538 393 K N -1.202 119.253 120.400 0.091 0.000 2.362 393 K HA 0.061 4.376 4.320 -0.009 0.000 0.203 393 K C 0.821 177.312 176.600 -0.181 0.000 1.198 393 K CA 0.070 56.334 56.287 -0.039 0.000 0.908 393 K CB 0.298 32.807 32.500 0.015 0.000 1.236 393 K HN -0.006 nan 8.250 nan 0.000 0.487 394 F N 1.045 121.006 119.950 0.018 0.000 2.678 394 F HA 0.384 4.905 4.527 -0.009 0.000 0.305 394 F C 0.329 176.137 175.800 0.014 0.000 1.090 394 F CA 0.207 58.218 58.000 0.017 0.000 1.272 394 F CB 1.292 40.305 39.000 0.022 0.000 1.060 394 F HN 0.190 nan 8.300 nan 0.000 0.576 395 G N 1.676 110.574 108.800 0.163 0.000 3.402 395 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.686 395 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.686 395 G C 0.710 175.666 174.900 0.093 0.000 0.983 395 G CA -0.026 45.133 45.100 0.098 0.000 0.821 395 G HN 0.207 nan 8.290 nan 0.000 0.500 396 E N 1.418 121.656 120.200 0.063 0.000 2.197 396 E HA -0.275 4.070 4.350 -0.009 0.000 0.205 396 E C 2.009 178.628 176.600 0.033 0.000 1.029 396 E CA 2.400 58.826 56.400 0.043 0.000 0.828 396 E CB 0.010 29.726 29.700 0.026 0.000 0.737 396 E HN 0.978 nan 8.360 nan 0.000 0.464 397 E N -1.075 119.146 120.200 0.035 0.000 2.476 397 E HA 0.020 4.365 4.350 -0.009 0.000 0.191 397 E C 0.892 177.512 176.600 0.034 0.000 1.064 397 E CA 0.087 56.502 56.400 0.025 0.000 0.866 397 E CB 0.021 29.734 29.700 0.021 0.000 0.952 397 E HN 0.126 nan 8.360 nan 0.000 0.492 398 N N 1.018 119.751 118.700 0.055 0.000 2.184 398 N HA 0.162 4.896 4.740 -0.009 0.000 0.206 398 N C -0.170 175.360 175.510 0.033 0.000 1.151 398 N CA 0.018 53.105 53.050 0.062 0.000 0.878 398 N CB 0.911 39.467 38.487 0.115 0.000 1.014 398 N HN 0.295 nan 8.380 nan 0.000 0.512 399 I N -1.257 119.325 120.570 0.020 0.000 2.406 399 I HA 0.463 4.628 4.170 -0.009 0.000 0.290 399 I C -0.352 175.760 176.117 -0.008 0.000 0.999 399 I CA -0.762 60.529 61.300 -0.014 0.000 1.124 399 I CB 1.627 39.617 38.000 -0.016 0.000 1.289 399 I HN -0.333 nan 8.210 nan 0.000 0.441 400 E N 5.134 125.344 120.200 0.016 0.000 2.166 400 E HA 0.513 4.858 4.350 -0.009 0.000 0.275 400 E C -1.062 175.574 176.600 0.059 0.000 0.941 400 E CA -0.695 55.714 56.400 0.015 0.000 0.784 400 E CB 2.612 32.368 29.700 0.093 0.000 1.115 400 E HN 0.539 nan 8.360 nan 0.000 0.399 401 V N 4.958 124.833 119.914 -0.064 0.000 2.313 401 V HA 0.223 4.338 4.120 -0.009 0.000 0.278 401 V C -0.925 175.078 176.094 -0.151 0.000 1.017 401 V CA -0.727 61.535 62.300 -0.063 0.000 0.823 401 V CB 0.019 31.746 31.823 -0.160 0.000 1.010 401 V HN 0.474 nan 8.190 nan 0.000 0.443 402 Y N 4.844 125.062 120.300 -0.137 0.000 2.323 402 Y HA 0.636 5.180 4.550 -0.009 0.000 0.331 402 Y C 0.720 176.578 175.900 -0.070 0.000 1.092 402 Y CA -0.661 57.386 58.100 -0.088 0.000 1.150 402 Y CB 0.944 39.375 38.460 -0.048 0.000 1.200 402 Y HN 0.813 nan 8.280 nan 0.000 0.472 403 H N -1.110 117.938 119.070 -0.037 0.000 2.990 403 H HA 0.870 5.420 4.556 -0.009 0.000 0.343 403 H C -1.307 173.914 175.328 -0.177 0.000 1.270 403 H CA -1.193 54.725 56.048 -0.216 0.000 1.118 403 H CB 2.234 31.874 29.762 -0.203 0.000 1.861 403 H HN 0.538 nan 8.280 nan 0.000 0.544 404 S N -0.058 115.461 115.700 -0.301 0.000 2.611 404 S HA 0.397 4.861 4.470 -0.009 0.000 0.268 404 S C -2.168 172.355 174.600 -0.128 0.000 1.156 404 S CA -0.701 57.373 58.200 -0.210 0.000 0.817 404 S CB 1.281 64.396 63.200 -0.142 0.000 1.122 404 S HN 0.569 nan 8.310 nan 0.000 0.466 405 Y N 1.386 121.757 120.300 0.117 0.000 2.509 405 Y HA 0.758 5.302 4.550 -0.009 0.000 0.341 405 Y C -0.176 175.905 175.900 0.302 0.000 1.038 405 Y CA -0.654 57.584 58.100 0.229 0.000 1.089 405 Y CB 1.753 40.265 38.460 0.086 0.000 1.241 405 Y HN 0.675 nan 8.280 nan 0.000 0.468 406 F N -0.820 119.258 119.950 0.214 0.000 2.662 406 F HA 0.588 5.109 4.527 -0.009 0.000 0.312 406 F C -2.035 173.910 175.800 0.243 0.000 1.113 406 F CA -2.287 55.803 58.000 0.149 0.000 0.951 406 F CB 1.008 40.027 39.000 0.032 0.000 1.344 406 F HN 0.402 nan 8.300 nan 0.000 0.462 407 W N 3.971 125.225 121.300 -0.076 0.000 2.393 407 W HA 0.671 5.326 4.660 -0.009 0.000 0.315 407 W C -2.906 173.526 176.519 -0.146 0.000 1.009 407 W CA -3.248 54.023 57.345 -0.124 0.000 1.313 407 W CB 1.490 30.969 29.460 0.032 0.000 1.269 407 W HN 0.314 nan 8.180 nan 0.000 0.420 408 P HA -0.093 nan 4.420 nan 0.000 0.264 408 P C 1.173 178.215 177.300 -0.431 0.000 1.236 408 P CA 0.004 62.804 63.100 -0.499 0.000 0.811 408 P CB 0.448 31.447 31.700 -1.168 0.000 0.840 409 L N 4.931 126.027 121.223 -0.212 0.000 2.149 409 L HA -0.299 4.036 4.340 -0.009 0.000 0.223 409 L C 1.526 178.299 176.870 -0.162 0.000 1.089 409 L CA 2.110 56.843 54.840 -0.178 0.000 0.800 409 L CB -1.100 40.917 42.059 -0.070 0.000 0.897 409 L HN 0.305 nan 8.230 nan 0.000 0.443 410 E N -1.719 118.415 120.200 -0.111 0.000 2.455 410 E HA -0.213 4.132 4.350 -0.009 0.000 0.202 410 E C 1.372 178.175 176.600 0.337 0.000 1.045 410 E CA 1.125 57.582 56.400 0.095 0.000 0.872 410 E CB -0.289 29.451 29.700 0.067 0.000 0.792 410 E HN 0.658 nan 8.360 nan 0.000 0.542 411 W N -0.549 120.601 121.300 -0.251 0.000 3.058 411 W HA 0.176 4.830 4.660 -0.009 0.000 0.306 411 W C 1.877 178.047 176.519 -0.580 0.000 1.188 411 W CA 0.551 57.714 57.345 -0.303 0.000 1.651 411 W CB -0.854 28.450 29.460 -0.260 0.000 1.051 411 W HN 0.113 nan 8.180 nan 0.000 0.592 412 T N 0.130 114.287 114.554 -0.662 0.000 2.614 412 T HA -0.258 4.086 4.350 -0.009 0.000 0.263 412 T C 1.880 176.405 174.700 -0.293 0.000 1.055 412 T CA 1.963 63.569 62.100 -0.824 0.000 1.162 412 T CB -0.934 67.562 68.868 -0.620 0.000 0.863 412 T HN 0.049 nan 8.240 nan 0.000 0.414 413 I N 1.776 122.196 120.570 -0.250 0.000 2.286 413 I HA 0.109 4.273 4.170 -0.009 0.000 0.248 413 I C -0.945 175.030 176.117 -0.235 0.000 1.115 413 I CA 0.885 62.014 61.300 -0.285 0.000 1.392 413 I CB -1.817 35.871 38.000 -0.520 0.000 1.065 413 I HN 0.169 nan 8.210 nan 0.000 0.418 414 P HA -0.105 nan 4.420 nan 0.000 0.228 414 P C 0.569 177.875 177.300 0.011 0.000 1.151 414 P CA 1.346 64.412 63.100 -0.056 0.000 0.770 414 P CB -0.199 31.531 31.700 0.051 0.000 0.786 415 S N -0.182 115.552 115.700 0.056 0.000 3.608 415 S HA -0.204 4.261 4.470 -0.009 0.000 0.382 415 S C 0.216 174.967 174.600 0.251 0.000 0.945 415 S CA 0.562 58.888 58.200 0.211 0.000 1.256 415 S CB -1.462 61.821 63.200 0.138 0.000 0.913 415 S HN 0.507 nan 8.310 nan 0.000 0.518 416 R N 0.180 120.883 120.500 0.337 0.000 2.781 416 R HA 0.585 4.920 4.340 -0.009 0.000 0.269 416 R C -1.274 175.260 176.300 0.390 0.000 1.025 416 R CA -0.289 55.945 56.100 0.222 0.000 0.914 416 R CB 0.248 30.565 30.300 0.028 0.000 1.236 416 R HN 0.154 nan 8.270 nan 0.000 0.465 417 D N 0.835 121.351 120.400 0.193 0.000 3.091 417 D HA -0.234 4.401 4.640 -0.009 0.000 0.215 417 D C -0.982 175.549 176.300 0.386 0.000 1.214 417 D CA 1.209 55.346 54.000 0.229 0.000 0.870 417 D CB -0.775 40.070 40.800 0.075 0.000 0.874 417 D HN 0.622 nan 8.370 nan 0.000 0.393 418 N N 1.042 119.708 118.700 -0.058 0.000 2.430 418 N HA 0.176 4.910 4.740 -0.009 0.000 0.298 418 N C 0.231 175.528 175.510 -0.354 0.000 1.130 418 N CA -0.636 52.037 53.050 -0.627 0.000 0.894 418 N CB 0.714 38.469 38.487 -1.221 0.000 1.209 418 N HN 0.066 nan 8.380 nan 0.000 0.503 419 N N 0.800 119.279 118.700 -0.369 0.000 2.721 419 N HA -0.188 4.546 4.740 -0.009 0.000 0.249 419 N C -0.204 175.108 175.510 -0.331 0.000 1.072 419 N CA 0.878 53.658 53.050 -0.451 0.000 0.710 419 N CB -0.483 37.648 38.487 -0.594 0.000 0.993 419 N HN 0.642 nan 8.380 nan 0.000 0.547 420 K N -0.349 120.056 120.400 0.009 0.000 2.362 420 K HA 0.271 4.585 4.320 -0.009 0.000 0.203 420 K C 0.203 176.963 176.600 0.266 0.000 1.198 420 K CA 0.531 56.921 56.287 0.172 0.000 0.908 420 K CB 0.295 32.948 32.500 0.255 0.000 1.236 420 K HN 0.279 nan 8.250 nan 0.000 0.487 421 C N 2.169 121.547 119.300 0.128 0.000 2.648 421 C HA 0.260 4.715 4.460 -0.009 0.000 0.419 421 C C -0.120 175.014 174.990 0.240 0.000 1.352 421 C CA -0.348 58.621 59.018 -0.081 0.000 1.816 421 C CB -1.328 25.807 27.740 -1.007 0.000 2.598 421 C HN 0.385 nan 8.230 nan 0.000 0.598 422 Y N 1.527 121.992 120.300 0.276 0.000 2.512 422 Y HA 0.681 5.226 4.550 -0.009 0.000 0.348 422 Y C -0.299 175.690 175.900 0.149 0.000 0.990 422 Y CA -0.699 57.491 58.100 0.150 0.000 1.033 422 Y CB 1.234 39.630 38.460 -0.108 0.000 1.259 422 Y HN 0.835 nan 8.280 nan 0.000 0.461 423 A N 5.260 127.683 122.820 -0.662 0.000 2.475 423 A HA 0.875 5.190 4.320 -0.009 0.000 0.301 423 A C -1.678 175.323 177.584 -0.972 0.000 1.059 423 A CA -0.799 50.723 52.037 -0.858 0.000 0.710 423 A CB 1.590 19.700 19.000 -1.483 0.000 1.288 423 A HN 0.795 nan 8.150 nan 0.000 0.408 424 K N 1.210 121.294 120.400 -0.526 0.000 2.572 424 K HA 0.670 4.985 4.320 -0.009 0.000 0.263 424 K C -1.322 175.237 176.600 -0.068 0.000 0.932 424 K CA -0.653 55.456 56.287 -0.298 0.000 0.838 424 K CB 1.255 33.561 32.500 -0.322 0.000 1.366 424 K HN 1.041 nan 8.250 nan 0.000 0.425 425 I N -0.692 119.870 120.570 -0.012 0.000 2.910 425 I HA 0.663 4.827 4.170 -0.009 0.000 0.310 425 I C -0.937 175.221 176.117 0.068 0.000 1.043 425 I CA -1.513 59.795 61.300 0.014 0.000 1.053 425 I CB 1.817 39.807 38.000 -0.016 0.000 1.242 425 I HN 0.607 nan 8.210 nan 0.000 0.452 426 I N 2.898 123.507 120.570 0.064 0.000 2.439 426 I HA 0.383 4.547 4.170 -0.009 0.000 0.285 426 I C -0.942 175.170 176.117 -0.008 0.000 1.021 426 I CA -0.402 60.926 61.300 0.047 0.000 1.091 426 I CB 1.761 39.799 38.000 0.062 0.000 1.242 426 I HN 0.629 nan 8.210 nan 0.000 0.439 427 C N 3.914 123.216 119.300 0.004 0.000 2.376 427 C HA 0.424 4.878 4.460 -0.009 0.000 0.335 427 C C 0.380 175.309 174.990 -0.101 0.000 1.229 427 C CA -0.679 58.312 59.018 -0.045 0.000 1.867 427 C CB 1.114 28.858 27.740 0.007 0.000 2.319 427 C HN 0.721 nan 8.230 nan 0.000 0.515 428 N N 1.064 119.653 118.700 -0.184 0.000 2.527 428 N HA 0.190 4.925 4.740 -0.009 0.000 0.236 428 N C 0.940 176.403 175.510 -0.079 0.000 0.999 428 N CA -0.087 52.819 53.050 -0.240 0.000 0.935 428 N CB 0.841 39.012 38.487 -0.527 0.000 1.132 428 N HN 0.660 nan 8.380 nan 0.000 0.511 429 T N 2.311 116.853 114.554 -0.020 0.000 2.699 429 T HA -0.123 4.221 4.350 -0.009 0.000 0.268 429 T C 1.185 175.904 174.700 0.031 0.000 1.036 429 T CA 1.177 63.288 62.100 0.018 0.000 1.147 429 T CB 0.003 68.889 68.868 0.031 0.000 0.862 429 T HN 0.450 nan 8.240 nan 0.000 0.446 430 K N 1.366 121.798 120.400 0.054 0.000 2.574 430 K HA 0.025 4.340 4.320 -0.009 0.000 0.193 430 K C 0.458 177.100 176.600 0.071 0.000 1.035 430 K CA 0.593 56.925 56.287 0.074 0.000 0.982 430 K CB -0.067 32.503 32.500 0.117 0.000 0.795 430 K HN 0.355 nan 8.250 nan 0.000 0.491 431 D N 0.050 120.478 120.400 0.047 0.000 2.997 431 D HA 0.110 4.745 4.640 -0.009 0.000 0.362 431 D C -0.961 175.347 176.300 0.013 0.000 1.298 431 D CA -0.343 53.681 54.000 0.040 0.000 0.756 431 D CB -0.519 40.319 40.800 0.063 0.000 1.216 431 D HN -0.057 nan 8.370 nan 0.000 0.496 432 N N 1.633 120.341 118.700 0.012 0.000 2.741 432 N HA -0.217 4.518 4.740 -0.009 0.000 0.250 432 N C -0.810 174.695 175.510 -0.009 0.000 1.115 432 N CA 1.095 54.148 53.050 0.004 0.000 0.724 432 N CB -0.947 37.542 38.487 0.003 0.000 1.090 432 N HN 0.481 nan 8.380 nan 0.000 0.558 433 E N -2.416 117.777 120.200 -0.012 0.000 2.320 433 E HA -0.317 4.027 4.350 -0.009 0.000 0.234 433 E C 0.036 176.604 176.600 -0.053 0.000 1.183 433 E CA 0.535 56.919 56.400 -0.025 0.000 0.713 433 E CB -0.728 28.963 29.700 -0.015 0.000 1.226 433 E HN 0.442 nan 8.360 nan 0.000 0.382 434 R N 0.487 120.950 120.500 -0.061 0.000 2.585 434 R HA 0.099 4.433 4.340 -0.009 0.000 0.275 434 R C -0.353 175.899 176.300 -0.080 0.000 1.018 434 R CA 0.140 56.203 56.100 -0.062 0.000 1.072 434 R CB 0.717 30.980 30.300 -0.063 0.000 0.953 434 R HN 0.061 nan 8.270 nan 0.000 0.419 435 V N 7.448 127.331 119.914 -0.052 0.000 2.370 435 V HA 0.019 4.134 4.120 -0.009 0.000 0.257 435 V C 1.020 177.094 176.094 -0.033 0.000 1.064 435 V CA 0.296 62.575 62.300 -0.035 0.000 0.975 435 V CB 0.674 32.498 31.823 0.001 0.000 1.067 435 V HN 0.800 nan 8.190 nan 0.000 0.485 436 V N 2.106 121.984 119.914 -0.060 0.000 3.621 436 V HA 0.613 4.728 4.120 -0.009 0.000 0.285 436 V C 0.767 176.867 176.094 0.010 0.000 1.346 436 V CA 0.673 62.942 62.300 -0.053 0.000 1.104 436 V CB 0.215 31.934 31.823 -0.173 0.000 0.913 436 V HN 0.728 nan 8.190 nan 0.000 0.432 437 G N -0.075 108.748 108.800 0.038 0.000 2.753 437 G HA2 0.579 4.534 3.960 -0.009 0.000 0.295 437 G HA3 0.579 4.534 3.960 -0.009 0.000 0.295 437 G C -1.978 172.959 174.900 0.061 0.000 1.437 437 G CA -0.496 44.656 45.100 0.087 0.000 1.094 437 G HN 0.171 nan 8.290 nan 0.000 0.540 438 F N 2.553 122.304 119.950 -0.331 0.000 2.507 438 F HA 0.729 5.250 4.527 -0.009 0.000 0.328 438 F C -0.925 174.514 175.800 -0.603 0.000 1.136 438 F CA -0.756 57.020 58.000 -0.374 0.000 0.930 438 F CB 1.811 40.572 39.000 -0.399 0.000 1.166 438 F HN 0.540 nan 8.300 nan 0.000 0.436 439 H N 3.703 122.549 119.070 -0.373 0.000 2.771 439 H HA 0.738 5.288 4.556 -0.009 0.000 0.361 439 H C -1.432 173.861 175.328 -0.058 0.000 1.108 439 H CA -1.055 54.990 56.048 -0.005 0.000 1.201 439 H CB 2.228 32.100 29.762 0.183 0.000 1.681 439 H HN 0.516 nan 8.280 nan 0.000 0.534 440 V N 3.832 123.940 119.914 0.323 0.000 2.711 440 V HA 0.408 4.523 4.120 -0.009 0.000 0.304 440 V C -1.823 174.526 176.094 0.425 0.000 1.097 440 V CA -0.704 61.796 62.300 0.333 0.000 0.906 440 V CB 1.792 33.850 31.823 0.393 0.000 1.015 440 V HN 0.606 nan 8.190 nan 0.000 0.427 441 L N 7.297 128.746 121.223 0.377 0.000 2.294 441 L HA 1.058 5.393 4.340 -0.009 0.000 0.283 441 L C 0.105 177.179 176.870 0.342 0.000 1.015 441 L CA 1.118 56.150 54.840 0.320 0.000 0.831 441 L CB 0.889 43.086 42.059 0.231 0.000 1.217 441 L HN 1.043 nan 8.230 nan 0.000 0.420 442 G N 4.541 113.513 108.800 0.287 0.000 2.320 442 G HA2 0.331 4.286 3.960 -0.009 0.000 0.296 442 G HA3 0.331 4.286 3.960 -0.009 0.000 0.296 442 G C -3.393 171.641 174.900 0.222 0.000 1.306 442 G CA -0.657 44.591 45.100 0.248 0.000 0.836 442 G HN 0.410 nan 8.290 nan 0.000 0.517 443 P HA 0.190 nan 4.420 nan 0.000 0.275 443 P C -0.270 177.142 177.300 0.187 0.000 1.228 443 P CA 0.081 63.305 63.100 0.206 0.000 0.786 443 P CB 0.617 32.415 31.700 0.164 0.000 0.927 444 N N 0.247 119.071 118.700 0.207 0.000 2.740 444 N HA -0.225 4.510 4.740 -0.009 0.000 0.248 444 N C 1.223 176.831 175.510 0.163 0.000 1.062 444 N CA 0.935 54.098 53.050 0.188 0.000 0.704 444 N CB -1.588 36.986 38.487 0.145 0.000 0.968 444 N HN 0.596 nan 8.380 nan 0.000 0.547 445 A N 0.242 123.146 122.820 0.140 0.000 1.903 445 A HA -0.122 4.192 4.320 -0.009 0.000 0.219 445 A C 2.307 179.924 177.584 0.054 0.000 1.191 445 A CA 2.499 54.596 52.037 0.101 0.000 0.638 445 A CB -0.985 18.027 19.000 0.020 0.000 0.823 445 A HN 0.563 nan 8.150 nan 0.000 0.451 446 G N -0.424 108.383 108.800 0.011 0.000 2.459 446 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.217 446 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.217 446 G C 1.323 176.253 174.900 0.051 0.000 1.183 446 G CA 1.044 46.158 45.100 0.024 0.000 0.776 446 G HN 0.524 nan 8.290 nan 0.000 0.552 447 E N 0.411 120.664 120.200 0.088 0.000 2.097 447 E HA -0.125 4.220 4.350 -0.009 0.000 0.196 447 E C 2.787 179.423 176.600 0.059 0.000 1.000 447 E CA 0.993 57.431 56.400 0.064 0.000 0.804 447 E CB -0.758 28.988 29.700 0.077 0.000 0.740 447 E HN 0.341 nan 8.360 nan 0.000 0.454 448 V N 1.235 121.214 119.914 0.108 0.000 2.379 448 V HA -0.187 3.928 4.120 -0.009 0.000 0.245 448 V C 2.325 178.520 176.094 0.169 0.000 1.044 448 V CA 2.048 64.454 62.300 0.177 0.000 1.036 448 V CB -0.623 31.353 31.823 0.254 0.000 0.664 448 V HN 0.285 nan 8.190 nan 0.000 0.453 449 T N -1.156 113.435 114.554 0.063 0.000 2.812 449 T HA -0.200 4.145 4.350 -0.009 0.000 0.264 449 T C 1.827 176.412 174.700 -0.191 0.000 1.042 449 T CA 1.409 63.436 62.100 -0.121 0.000 1.140 449 T CB -0.207 68.601 68.868 -0.101 0.000 0.870 449 T HN 0.351 nan 8.240 nan 0.000 0.445 450 Q N 1.452 121.179 119.800 -0.122 0.000 1.991 450 Q HA -0.170 4.164 4.340 -0.009 0.000 0.213 450 Q C 2.448 178.324 176.000 -0.206 0.000 1.022 450 Q CA 2.560 58.279 55.803 -0.140 0.000 0.877 450 Q CB -1.306 27.376 28.738 -0.094 0.000 0.970 450 Q HN 0.506 nan 8.270 nan 0.000 0.414 451 G N -1.150 107.502 108.800 -0.246 0.000 2.505 451 G HA2 -0.284 3.670 3.960 -0.009 0.000 0.220 451 G HA3 -0.284 3.670 3.960 -0.009 0.000 0.220 451 G C 1.218 175.827 174.900 -0.485 0.000 1.145 451 G CA 1.137 46.017 45.100 -0.367 0.000 0.761 451 G HN 0.409 nan 8.290 nan 0.000 0.571 452 F N 1.632 121.311 119.950 -0.451 0.000 2.234 452 F HA 0.108 4.629 4.527 -0.009 0.000 0.299 452 F C 2.978 178.482 175.800 -0.493 0.000 1.087 452 F CA 0.737 58.379 58.000 -0.597 0.000 1.340 452 F CB -0.327 37.912 39.000 -1.268 0.000 1.031 452 F HN 0.246 nan 8.300 nan 0.000 0.500 453 A N -0.091 122.555 122.820 -0.291 0.000 1.972 453 A HA -0.042 4.272 4.320 -0.009 0.000 0.219 453 A C 2.405 179.893 177.584 -0.161 0.000 1.169 453 A CA 1.587 53.495 52.037 -0.216 0.000 0.635 453 A CB -1.113 17.773 19.000 -0.189 0.000 0.810 453 A HN 0.298 nan 8.150 nan 0.000 0.446 454 A N -0.109 122.605 122.820 -0.176 0.000 1.897 454 A HA 0.236 4.550 4.320 -0.009 0.000 0.215 454 A C 2.495 180.001 177.584 -0.130 0.000 1.181 454 A CA 1.773 53.724 52.037 -0.144 0.000 0.620 454 A CB -1.000 17.906 19.000 -0.156 0.000 0.821 454 A HN 1.025 nan 8.150 nan 0.000 0.443 455 A N -0.059 122.667 122.820 -0.157 0.000 1.940 455 A HA -0.098 4.217 4.320 -0.009 0.000 0.219 455 A C 2.138 179.680 177.584 -0.070 0.000 1.176 455 A CA 1.574 53.542 52.037 -0.115 0.000 0.631 455 A CB -0.592 18.339 19.000 -0.115 0.000 0.814 455 A HN 0.474 nan 8.150 nan 0.000 0.446 456 L N -0.932 120.247 121.223 -0.073 0.000 2.093 456 L HA -0.131 4.204 4.340 -0.009 0.000 0.208 456 L C 2.251 179.096 176.870 -0.042 0.000 1.085 456 L CA 1.198 56.009 54.840 -0.048 0.000 0.755 456 L CB -0.574 41.453 42.059 -0.053 0.000 0.904 456 L HN 0.309 nan 8.230 nan 0.000 0.435 457 K N -0.226 120.142 120.400 -0.055 0.000 2.442 457 K HA -0.103 4.212 4.320 -0.009 0.000 0.198 457 K C 1.537 178.115 176.600 -0.037 0.000 1.044 457 K CA 0.760 57.021 56.287 -0.043 0.000 0.948 457 K CB -0.177 32.291 32.500 -0.054 0.000 0.762 457 K HN 0.429 nan 8.250 nan 0.000 0.472 458 C N -0.151 119.124 119.300 -0.041 0.000 2.974 458 C HA 0.262 4.716 4.460 -0.009 0.000 0.282 458 C C 1.133 176.108 174.990 -0.025 0.000 1.292 458 C CA -0.154 58.843 59.018 -0.035 0.000 1.710 458 C CB -0.458 27.254 27.740 -0.047 0.000 2.036 458 C HN 0.615 nan 8.230 nan 0.000 0.629 459 G N 1.644 110.431 108.800 -0.020 0.000 2.225 459 G HA2 -0.232 3.722 3.960 -0.009 0.000 0.264 459 G HA3 -0.232 3.722 3.960 -0.009 0.000 0.264 459 G C -0.070 174.821 174.900 -0.015 0.000 1.060 459 G CA 0.166 45.258 45.100 -0.012 0.000 0.833 459 G HN 0.549 nan 8.290 nan 0.000 0.498 460 L N 1.804 123.017 121.223 -0.017 0.000 2.615 460 L HA 0.486 4.821 4.340 -0.009 0.000 0.284 460 L C 1.078 177.941 176.870 -0.013 0.000 1.237 460 L CA 1.403 56.238 54.840 -0.010 0.000 0.905 460 L CB 0.386 42.450 42.059 0.010 0.000 1.149 460 L HN 0.754 nan 8.230 nan 0.000 0.499 461 T N 1.147 115.691 114.554 -0.017 0.000 2.912 461 T HA 0.376 4.721 4.350 -0.009 0.000 0.288 461 T C 0.783 175.456 174.700 -0.045 0.000 1.030 461 T CA -0.647 61.435 62.100 -0.030 0.000 1.020 461 T CB 1.591 70.445 68.868 -0.023 0.000 1.056 461 T HN 0.590 nan 8.240 nan 0.000 0.480 462 K N 1.338 121.690 120.400 -0.080 0.000 2.160 462 K HA -0.071 4.243 4.320 -0.009 0.000 0.206 462 K C 1.873 178.417 176.600 -0.094 0.000 1.047 462 K CA 1.690 57.894 56.287 -0.139 0.000 0.930 462 K CB -0.430 31.933 32.500 -0.228 0.000 0.720 462 K HN 0.716 nan 8.250 nan 0.000 0.450 463 K N -0.107 120.261 120.400 -0.053 0.000 2.025 463 K HA -0.112 4.202 4.320 -0.009 0.000 0.207 463 K C 2.318 178.906 176.600 -0.021 0.000 1.049 463 K CA 1.667 57.936 56.287 -0.030 0.000 0.933 463 K CB -0.100 32.390 32.500 -0.016 0.000 0.714 463 K HN 0.261 nan 8.250 nan 0.000 0.438 464 Q N 0.627 120.416 119.800 -0.018 0.000 2.084 464 Q HA -0.179 4.156 4.340 -0.009 0.000 0.202 464 Q C 2.184 178.184 176.000 0.000 0.000 0.978 464 Q CA 1.142 56.939 55.803 -0.010 0.000 0.844 464 Q CB -0.229 28.502 28.738 -0.011 0.000 0.898 464 Q HN 0.156 nan 8.270 nan 0.000 0.426 465 L N 1.724 122.950 121.223 0.004 0.000 1.989 465 L HA -0.230 4.105 4.340 -0.009 0.000 0.211 465 L C 1.594 178.480 176.870 0.027 0.000 1.071 465 L CA 2.003 56.865 54.840 0.037 0.000 0.749 465 L CB -0.607 41.469 42.059 0.029 0.000 0.890 465 L HN 0.157 nan 8.230 nan 0.000 0.431 466 D N -0.876 119.520 120.400 -0.007 0.000 2.182 466 D HA -0.164 4.471 4.640 -0.009 0.000 0.201 466 D C 2.277 178.582 176.300 0.008 0.000 0.986 466 D CA 1.574 55.572 54.000 -0.003 0.000 0.847 466 D CB -0.157 40.633 40.800 -0.016 0.000 0.942 466 D HN 0.597 nan 8.370 nan 0.000 0.467 467 S N -0.424 115.279 115.700 0.005 0.000 2.515 467 S HA -0.039 4.425 4.470 -0.009 0.000 0.231 467 S C 1.002 175.607 174.600 0.008 0.000 0.987 467 S CA 0.165 58.367 58.200 0.005 0.000 0.936 467 S CB -0.249 62.950 63.200 -0.001 0.000 0.766 467 S HN -0.050 nan 8.310 nan 0.000 0.528 468 T N 4.470 119.034 114.554 0.017 0.000 2.832 468 T HA 0.393 4.738 4.350 -0.009 0.000 0.296 468 T C 0.064 174.781 174.700 0.028 0.000 0.968 468 T CA -0.451 61.660 62.100 0.018 0.000 1.107 468 T CB 0.453 69.338 68.868 0.028 0.000 0.916 468 T HN 0.161 nan 8.240 nan 0.000 0.517 469 I N 3.089 123.671 120.570 0.019 0.000 2.474 469 I HA 0.308 4.472 4.170 -0.009 0.000 0.287 469 I C 1.271 177.411 176.117 0.038 0.000 1.048 469 I CA -0.383 60.932 61.300 0.024 0.000 1.383 469 I CB 0.487 38.497 38.000 0.017 0.000 1.412 469 I HN 0.668 nan 8.210 nan 0.000 0.531 470 G N 6.267 115.097 108.800 0.049 0.000 2.537 470 G HA2 0.578 4.533 3.960 -0.009 0.000 0.273 470 G HA3 0.578 4.533 3.960 -0.009 0.000 0.273 470 G C -0.204 174.740 174.900 0.073 0.000 1.189 470 G CA -0.630 44.513 45.100 0.071 0.000 0.881 470 G HN 0.530 nan 8.290 nan 0.000 0.535 471 I N 0.119 120.743 120.570 0.089 0.000 2.385 471 I HA 0.272 4.436 4.170 -0.009 0.000 0.294 471 I C -0.283 175.930 176.117 0.159 0.000 0.988 471 I CA -0.735 60.623 61.300 0.096 0.000 1.265 471 I CB 1.662 39.702 38.000 0.066 0.000 1.388 471 I HN 0.469 nan 8.210 nan 0.000 0.480 472 H N 6.878 125.965 119.070 0.029 0.000 2.538 472 H HA 0.585 5.136 4.556 -0.009 0.000 0.353 472 H C -2.583 172.761 175.328 0.026 0.000 1.109 472 H CA -2.094 53.972 56.048 0.031 0.000 1.192 472 H CB 1.820 31.600 29.762 0.031 0.000 1.555 472 H HN 0.297 nan 8.280 nan 0.000 0.518 473 P HA 0.351 nan 4.420 nan 0.000 0.284 473 P C -1.389 175.913 177.300 0.005 0.000 1.459 473 P CA -0.507 62.469 63.100 -0.206 0.000 0.982 473 P CB 1.072 32.492 31.700 -0.467 0.000 1.184 474 V N 2.101 122.078 119.914 0.105 0.000 2.962 474 V HA 0.139 4.254 4.120 -0.009 0.000 0.313 474 V C 1.286 177.450 176.094 0.117 0.000 1.099 474 V CA -0.536 61.813 62.300 0.082 0.000 0.971 474 V CB 1.837 33.704 31.823 0.072 0.000 1.028 474 V HN 0.578 nan 8.190 nan 0.000 0.430 475 C N 2.162 121.534 119.300 0.120 0.000 2.386 475 C HA -0.178 4.277 4.460 -0.009 0.000 0.279 475 C C 2.924 177.930 174.990 0.026 0.000 1.208 475 C CA 1.689 60.801 59.018 0.156 0.000 1.747 475 C CB -1.197 26.706 27.740 0.271 0.000 2.046 475 C HN 1.089 nan 8.230 nan 0.000 0.453 476 A N 1.331 124.222 122.820 0.119 0.000 1.985 476 A HA -0.349 3.966 4.320 -0.009 0.000 0.223 476 A C 2.032 179.747 177.584 0.218 0.000 1.189 476 A CA 2.565 54.755 52.037 0.255 0.000 0.658 476 A CB -1.108 18.105 19.000 0.355 0.000 0.820 476 A HN 0.873 nan 8.150 nan 0.000 0.464 477 E N -0.303 119.981 120.200 0.141 0.000 2.339 477 E HA -0.186 4.158 4.350 -0.009 0.000 0.201 477 E C 1.540 178.156 176.600 0.027 0.000 1.015 477 E CA 1.319 57.788 56.400 0.115 0.000 0.841 477 E CB -0.620 29.142 29.700 0.104 0.000 0.754 477 E HN 0.361 nan 8.360 nan 0.000 0.508 478 V N 0.076 119.916 119.914 -0.123 0.000 2.568 478 V HA -0.211 3.904 4.120 -0.009 0.000 0.253 478 V C 1.432 177.306 176.094 -0.366 0.000 1.072 478 V CA 1.601 63.701 62.300 -0.333 0.000 1.084 478 V CB -0.549 30.807 31.823 -0.778 0.000 0.676 478 V HN 0.356 nan 8.190 nan 0.000 0.469 479 F N 0.464 120.298 119.950 -0.193 0.000 2.780 479 F HA 0.027 4.549 4.527 -0.009 0.000 0.299 479 F C 2.285 178.045 175.800 -0.066 0.000 1.146 479 F CA 1.238 59.119 58.000 -0.198 0.000 1.428 479 F CB -0.405 38.398 39.000 -0.328 0.000 1.115 479 F HN 0.342 nan 8.300 nan 0.000 0.583 480 T N -4.267 110.370 114.554 0.138 0.000 3.086 480 T HA 0.043 4.387 4.350 -0.009 0.000 0.250 480 T C 1.142 175.866 174.700 0.040 0.000 1.074 480 T CA 0.848 63.013 62.100 0.108 0.000 0.988 480 T CB -0.443 68.495 68.868 0.115 0.000 0.988 480 T HN 0.192 nan 8.240 nan 0.000 0.530 481 T N -0.484 114.075 114.554 0.008 0.000 3.332 481 T HA 0.404 4.749 4.350 -0.009 0.000 0.304 481 T C 0.213 174.917 174.700 0.006 0.000 0.971 481 T CA -0.583 61.518 62.100 0.003 0.000 0.954 481 T CB -0.668 68.199 68.868 -0.001 0.000 1.175 481 T HN 0.326 nan 8.240 nan 0.000 0.519 482 L N 3.278 124.497 121.223 -0.008 0.000 2.638 482 L HA 0.221 4.555 4.340 -0.009 0.000 0.273 482 L C 1.312 178.297 176.870 0.192 0.000 1.147 482 L CA -0.157 54.712 54.840 0.049 0.000 0.941 482 L CB 0.167 42.239 42.059 0.022 0.000 1.251 482 L HN 0.467 nan 8.230 nan 0.000 0.479 483 S N 0.931 116.740 115.700 0.182 0.000 2.540 483 S HA 0.139 4.604 4.470 -0.009 0.000 0.222 483 S C 0.372 175.060 174.600 0.148 0.000 1.008 483 S CA -0.432 57.892 58.200 0.207 0.000 0.939 483 S CB 0.502 63.765 63.200 0.105 0.000 0.865 483 S HN 0.266 nan 8.310 nan 0.000 0.499 484 V N 4.331 124.318 119.914 0.121 0.000 2.333 484 V HA 0.416 4.531 4.120 -0.009 0.000 0.274 484 V C 0.481 176.547 176.094 -0.047 0.000 1.028 484 V CA -0.427 61.898 62.300 0.041 0.000 0.851 484 V CB 0.709 32.585 31.823 0.089 0.000 1.000 484 V HN 0.612 nan 8.190 nan 0.000 0.456 485 T N 1.897 116.290 114.554 -0.269 0.000 2.913 485 T HA 0.348 4.693 4.350 -0.009 0.000 0.287 485 T C 0.943 175.503 174.700 -0.232 0.000 1.008 485 T CA -0.669 61.174 62.100 -0.428 0.000 1.067 485 T CB 1.611 70.138 68.868 -0.567 0.000 0.996 485 T HN 0.514 nan 8.240 nan 0.000 0.513 486 K N 0.062 120.252 120.400 -0.349 0.000 2.155 486 K HA -0.015 4.300 4.320 -0.009 0.000 0.203 486 K C 2.527 179.050 176.600 -0.128 0.000 1.052 486 K CA 0.546 56.678 56.287 -0.260 0.000 0.948 486 K CB -0.081 32.206 32.500 -0.355 0.000 0.728 486 K HN 0.588 nan 8.250 nan 0.000 0.448 487 R N 1.058 121.470 120.500 -0.147 0.000 2.105 487 R HA -0.110 4.224 4.340 -0.009 0.000 0.239 487 R C 1.733 177.991 176.300 -0.070 0.000 1.135 487 R CA 1.960 58.001 56.100 -0.097 0.000 0.967 487 R CB -0.127 30.111 30.300 -0.104 0.000 0.861 487 R HN 0.141 nan 8.270 nan 0.000 0.442 488 S N -0.564 115.088 115.700 -0.080 0.000 2.786 488 S HA 0.081 4.545 4.470 -0.009 0.000 0.223 488 S C 1.175 175.764 174.600 -0.018 0.000 0.956 488 S CA 0.274 58.445 58.200 -0.048 0.000 0.961 488 S CB 0.075 63.242 63.200 -0.055 0.000 0.784 488 S HN 0.548 nan 8.310 nan 0.000 0.519 489 G N 1.151 109.945 108.800 -0.011 0.000 2.468 489 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.311 489 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.311 489 G C 0.356 175.274 174.900 0.031 0.000 0.942 489 G CA 0.314 45.423 45.100 0.016 0.000 0.893 489 G HN 1.251 nan 8.290 nan 0.000 0.513 490 A N -0.449 122.394 122.820 0.038 0.000 2.371 490 A HA 0.706 5.020 4.320 -0.009 0.000 0.257 490 A C 0.889 178.506 177.584 0.055 0.000 1.089 490 A CA 0.691 52.750 52.037 0.037 0.000 0.794 490 A CB 0.769 19.786 19.000 0.029 0.000 1.029 490 A HN 1.214 nan 8.150 nan 0.000 0.488 491 S N 0.419 116.140 115.700 0.035 0.000 2.549 491 S HA 0.340 4.804 4.470 -0.009 0.000 0.279 491 S C 0.761 175.380 174.600 0.031 0.000 1.321 491 S CA -0.069 58.150 58.200 0.031 0.000 1.054 491 S CB -0.194 63.015 63.200 0.016 0.000 0.899 491 S HN 0.830 nan 8.310 nan 0.000 0.497 492 I N 2.747 123.341 120.570 0.039 0.000 4.009 492 I HA 0.396 4.560 4.170 -0.009 0.000 0.331 492 I C -0.753 175.474 176.117 0.184 0.000 1.462 492 I CA -0.311 61.029 61.300 0.065 0.000 1.117 492 I CB 0.019 37.965 38.000 -0.091 0.000 1.091 492 I HN 0.352 nan 8.210 nan 0.000 0.410 493 L N 3.382 124.645 121.223 0.067 0.000 2.334 493 L HA 0.470 4.804 4.340 -0.009 0.000 0.286 493 L C -0.527 176.296 176.870 -0.079 0.000 1.108 493 L CA 0.471 55.273 54.840 -0.062 0.000 0.875 493 L CB 0.088 42.087 42.059 -0.101 0.000 1.246 493 L HN 0.424 nan 8.230 nan 0.000 0.439 494 Q N 1.045 120.793 119.800 -0.088 0.000 2.913 494 Q HA 0.175 4.509 4.340 -0.009 0.000 0.213 494 Q C -0.149 175.823 176.000 -0.047 0.000 0.981 494 Q CA -0.107 55.648 55.803 -0.080 0.000 1.133 494 Q CB 1.351 30.071 28.738 -0.031 0.000 1.839 494 Q HN 0.636 nan 8.270 nan 0.000 0.540 495 A N 1.380 124.135 122.820 -0.108 0.000 1.836 495 A HA 0.265 4.579 4.320 -0.009 0.000 0.212 495 A C 1.166 178.805 177.584 0.091 0.000 1.243 495 A CA 2.341 54.352 52.037 -0.044 0.000 0.620 495 A CB -0.509 18.364 19.000 -0.212 0.000 0.889 495 A HN 1.022 nan 8.150 nan 0.000 0.463 496 G N -3.790 105.077 108.800 0.112 0.000 4.275 496 G HA2 0.078 4.032 3.960 -0.009 0.000 0.153 496 G HA3 0.078 4.032 3.960 -0.009 0.000 0.153 496 G C 0.976 175.954 174.900 0.130 0.000 0.977 496 G CA 0.794 45.976 45.100 0.135 0.000 0.809 496 G HN 0.556 nan 8.290 nan 0.000 0.528 497 C N 0.890 120.283 119.300 0.155 0.000 2.246 497 C HA -0.393 4.061 4.460 -0.009 0.000 0.237 497 C C 2.974 178.024 174.990 0.100 0.000 1.033 497 C CA 1.952 61.055 59.018 0.142 0.000 1.858 497 C CB -1.393 26.406 27.740 0.098 0.000 1.889 497 C HN 0.683 nan 8.230 nan 0.000 0.393 498 C N -0.026 119.315 119.300 0.068 0.000 2.375 498 C HA 0.251 4.705 4.460 -0.009 0.000 0.274 498 C C 1.385 176.409 174.990 0.056 0.000 1.190 498 C CA 1.614 60.663 59.018 0.052 0.000 1.775 498 C CB -1.969 25.793 27.740 0.037 0.000 2.067 498 C HN 1.197 nan 8.230 nan 0.000 0.463 499 G N 0.000 108.838 108.800 0.063 0.000 5.446 499 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 499 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 499 G CA 0.000 45.133 45.100 0.055 0.000 0.502 499 G HN 0.000 nan 8.290 nan 0.000 0.925