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 1zq1_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVDEFLKERN INVGDFVRIT KEEDGEEVTY EGYIXPPYEL SAGDTLVLKL DATA SEQUENCE ENGYNIGIAL EKIRRIEVLE RAKVKPEVHF EALIEGKPGL PEVTIIGTGG DATA SEQUENCE TIASRIDYET GAVYPAFTAE ELAKALPEIF EVANVKPKLL FNIFSEDXKP DATA SEQUENCE KHWVKIAHEV AKALNSGDYG VVVAHGTDTX GYTAAALSFX LRNLGKPVVL DATA SEQUENCE VGAQRSSDRP SSDAAXNLIC SVRXATSEVA EVXVVXHGET GDTYCLAHRG DATA SEQUENCE TKVRKXHTSR RDAFRSINDV PIAKIWPNGE IEFLRKDYRK RSDEEVEVDD DATA SEQUENCE KIEEKVALVK VYPGISSEII DFLVDKGYKG IVIEGTGLGH TPNDIIPSIE DATA SEQUENCE RAVEEGVAVC XTSQCIYGRV NLNVYSTGRK LLKAGVIPCE DXLPETAYVK DATA SEQUENCE LXWVLGHTQN LEEVRKXXLT NYAGEITPYT RFDTYLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.352 176.300 0.086 0.000 0.893 2 R CA 0.000 56.129 56.100 0.048 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 V N 0.700 120.677 119.914 0.105 0.000 3.085 3 V HA 0.028 4.155 4.120 0.012 0.000 0.245 3 V C 1.853 178.077 176.094 0.216 0.000 1.114 3 V CA 1.101 63.517 62.300 0.193 0.000 1.108 3 V CB 0.829 32.739 31.823 0.144 0.000 0.798 3 V HN 0.570 nan 8.190 nan 0.000 0.471 4 D N 1.008 121.485 120.400 0.128 0.000 2.103 4 D HA -0.219 4.428 4.640 0.012 0.000 0.190 4 D C 2.058 178.410 176.300 0.086 0.000 0.997 4 D CA 1.983 56.039 54.000 0.093 0.000 0.833 4 D CB 0.216 41.053 40.800 0.061 0.000 0.961 4 D HN 0.565 nan 8.370 nan 0.000 0.447 5 E N -0.415 119.840 120.200 0.092 0.000 2.017 5 E HA -0.165 4.192 4.350 0.012 0.000 0.193 5 E C 2.073 178.721 176.600 0.081 0.000 0.997 5 E CA 0.758 57.201 56.400 0.073 0.000 0.804 5 E CB -0.416 29.328 29.700 0.073 0.000 0.757 5 E HN 0.290 nan 8.360 nan 0.000 0.448 6 F N 2.122 122.081 119.950 0.015 0.000 2.085 6 F HA -0.356 4.179 4.527 0.012 0.000 0.299 6 F C 2.296 178.105 175.800 0.015 0.000 1.096 6 F CA 2.109 60.117 58.000 0.014 0.000 1.227 6 F CB -0.818 38.191 39.000 0.015 0.000 0.983 6 F HN 0.045 nan 8.300 nan 0.000 0.482 7 L N 0.658 121.716 121.223 -0.276 0.000 1.989 7 L HA -0.228 4.120 4.340 0.012 0.000 0.211 7 L C 2.472 179.175 176.870 -0.278 0.000 1.071 7 L CA 2.748 57.367 54.840 -0.368 0.000 0.749 7 L CB -1.844 40.186 42.059 -0.048 0.000 0.890 7 L HN 0.367 nan 8.230 nan 0.000 0.431 8 K N -0.731 119.589 120.400 -0.134 0.000 2.097 8 K HA -0.213 4.115 4.320 0.012 0.000 0.206 8 K C 2.073 178.606 176.600 -0.112 0.000 1.049 8 K CA 1.555 57.789 56.287 -0.089 0.000 0.933 8 K CB -0.293 32.186 32.500 -0.035 0.000 0.717 8 K HN 0.760 nan 8.250 nan 0.000 0.442 9 E N 0.804 120.925 120.200 -0.132 0.000 2.070 9 E HA -0.198 4.159 4.350 0.012 0.000 0.197 9 E C 1.636 178.151 176.600 -0.143 0.000 1.004 9 E CA 1.269 57.604 56.400 -0.109 0.000 0.805 9 E CB -0.022 29.631 29.700 -0.077 0.000 0.744 9 E HN 0.236 nan 8.360 nan 0.000 0.451 10 R N 0.894 121.238 120.500 -0.260 0.000 2.325 10 R HA 0.044 4.392 4.340 0.012 0.000 0.214 10 R C 0.102 176.311 176.300 -0.152 0.000 0.961 10 R CA -0.047 55.922 56.100 -0.218 0.000 1.086 10 R CB -0.296 29.802 30.300 -0.336 0.000 1.037 10 R HN 0.143 nan 8.270 nan 0.000 0.493 11 N N 1.331 119.955 118.700 -0.126 0.000 2.648 11 N HA -0.171 4.577 4.740 0.012 0.000 0.265 11 N C -1.239 174.226 175.510 -0.074 0.000 1.100 11 N CA 0.690 53.692 53.050 -0.080 0.000 0.715 11 N CB -0.440 38.015 38.487 -0.053 0.000 0.881 11 N HN 0.140 nan 8.380 nan 0.000 0.548 12 I N 1.326 121.847 120.570 -0.081 0.000 2.785 12 I HA 0.425 4.602 4.170 0.012 0.000 0.302 12 I C 0.151 176.255 176.117 -0.021 0.000 1.069 12 I CA -0.649 60.619 61.300 -0.054 0.000 1.045 12 I CB 2.006 39.960 38.000 -0.076 0.000 1.236 12 I HN 0.148 nan 8.210 nan 0.000 0.429 13 N N 2.417 121.122 118.700 0.008 0.000 2.314 13 N HA 0.252 5.000 4.740 0.012 0.000 0.304 13 N C -0.647 174.895 175.510 0.053 0.000 1.073 13 N CA -0.449 52.618 53.050 0.029 0.000 0.822 13 N CB 3.062 41.571 38.487 0.036 0.000 1.280 13 N HN 0.352 nan 8.380 nan 0.000 0.489 14 V N 1.848 121.797 119.914 0.057 0.000 2.493 14 V HA 0.314 4.441 4.120 0.012 0.000 0.292 14 V C 1.240 177.394 176.094 0.100 0.000 1.016 14 V CA 1.846 64.193 62.300 0.077 0.000 1.097 14 V CB -0.394 31.469 31.823 0.068 0.000 0.947 14 V HN 1.016 nan 8.190 nan 0.000 0.479 15 G N 4.554 113.438 108.800 0.141 0.000 2.284 15 G HA2 -0.170 3.797 3.960 0.012 0.000 0.201 15 G HA3 -0.170 3.797 3.960 0.012 0.000 0.201 15 G C -0.099 174.958 174.900 0.262 0.000 0.998 15 G CA -0.001 45.213 45.100 0.189 0.000 0.651 15 G HN 0.729 nan 8.290 nan 0.000 0.489 16 D N 0.631 121.141 120.400 0.185 0.000 2.455 16 D HA 0.365 5.013 4.640 0.012 0.000 0.241 16 D C 0.082 176.493 176.300 0.186 0.000 1.138 16 D CA -0.009 54.092 54.000 0.169 0.000 0.877 16 D CB 0.587 41.438 40.800 0.084 0.000 1.187 16 D HN 0.077 nan 8.370 nan 0.000 0.451 17 F N 3.318 123.242 119.950 -0.043 0.000 2.472 17 F HA 0.253 4.788 4.527 0.012 0.000 0.364 17 F C -0.423 175.267 175.800 -0.184 0.000 1.090 17 F CA -0.393 57.411 58.000 -0.326 0.000 1.188 17 F CB 0.301 39.058 39.000 -0.405 0.000 1.105 17 F HN -0.017 nan 8.300 nan 0.000 0.536 18 V N 6.542 126.117 119.914 -0.565 0.000 3.126 18 V HA 0.562 4.690 4.120 0.012 0.000 0.314 18 V C -0.736 175.057 176.094 -0.501 0.000 1.138 18 V CA -1.222 60.823 62.300 -0.425 0.000 1.034 18 V CB 2.403 34.126 31.823 -0.168 0.000 1.075 18 V HN 0.630 nan 8.190 nan 0.000 0.442 19 R N 1.866 122.191 120.500 -0.291 0.000 2.412 19 R HA 0.580 4.927 4.340 0.012 0.000 0.304 19 R C -1.542 174.704 176.300 -0.090 0.000 1.066 19 R CA -0.375 55.605 56.100 -0.200 0.000 0.923 19 R CB 0.779 30.969 30.300 -0.183 0.000 1.156 19 R HN 0.707 nan 8.270 nan 0.000 0.513 20 I N 2.715 123.268 120.570 -0.028 0.000 2.499 20 I HA 0.302 4.479 4.170 0.012 0.000 0.296 20 I C -0.019 176.066 176.117 -0.054 0.000 0.992 20 I CA -0.482 60.820 61.300 0.004 0.000 1.297 20 I CB 2.204 40.259 38.000 0.092 0.000 1.410 20 I HN 0.517 nan 8.210 nan 0.000 0.507 21 T N 5.354 119.869 114.554 -0.065 0.000 2.848 21 T HA 0.507 4.864 4.350 0.012 0.000 0.285 21 T C -0.721 173.916 174.700 -0.104 0.000 0.995 21 T CA -0.898 61.134 62.100 -0.114 0.000 0.970 21 T CB 1.732 70.554 68.868 -0.077 0.000 0.976 21 T HN 0.679 nan 8.240 nan 0.000 0.441 22 K N 1.477 121.782 120.400 -0.159 0.000 2.533 22 K HA 0.625 4.952 4.320 0.012 0.000 0.272 22 K C -1.419 175.115 176.600 -0.110 0.000 0.985 22 K CA -1.033 55.187 56.287 -0.111 0.000 0.876 22 K CB 2.136 34.576 32.500 -0.099 0.000 1.452 22 K HN 0.416 nan 8.250 nan 0.000 0.439 23 E N 0.815 120.973 120.200 -0.070 0.000 2.204 23 E HA 0.221 4.579 4.350 0.012 0.000 0.276 23 E C -1.066 175.507 176.600 -0.046 0.000 0.974 23 E CA -0.822 55.543 56.400 -0.058 0.000 0.815 23 E CB 1.678 31.353 29.700 -0.041 0.000 1.119 23 E HN 0.352 nan 8.360 nan 0.000 0.393 24 E N 2.779 122.954 120.200 -0.042 0.000 2.343 24 E HA 0.040 4.398 4.350 0.012 0.000 0.260 24 E C -1.251 175.336 176.600 -0.022 0.000 0.908 24 E CA -0.230 56.154 56.400 -0.026 0.000 0.814 24 E CB 0.933 30.619 29.700 -0.023 0.000 1.302 24 E HN 0.654 nan 8.360 nan 0.000 0.408 25 D N 3.052 123.442 120.400 -0.017 0.000 2.697 25 D HA -0.186 4.461 4.640 0.012 0.000 0.238 25 D C 0.274 176.563 176.300 -0.018 0.000 1.152 25 D CA 1.461 55.452 54.000 -0.015 0.000 0.666 25 D CB -0.863 39.930 40.800 -0.012 0.000 1.037 25 D HN 0.903 nan 8.370 nan 0.000 0.423 26 G N 1.514 110.302 108.800 -0.020 0.000 2.331 26 G HA2 -0.038 3.929 3.960 0.012 0.000 0.254 26 G HA3 -0.038 3.929 3.960 0.012 0.000 0.254 26 G C -0.185 174.701 174.900 -0.024 0.000 0.879 26 G CA 1.368 46.455 45.100 -0.021 0.000 1.287 26 G HN 1.071 nan 8.290 nan 0.000 0.383 27 E N -0.568 119.614 120.200 -0.031 0.000 2.446 27 E HA 0.192 4.549 4.350 0.012 0.000 0.283 27 E C -1.002 175.568 176.600 -0.051 0.000 1.209 27 E CA -0.989 55.389 56.400 -0.035 0.000 0.956 27 E CB 0.332 30.013 29.700 -0.031 0.000 1.138 27 E HN 0.323 nan 8.360 nan 0.000 0.428 28 E N 0.965 121.130 120.200 -0.058 0.000 2.259 28 E HA 0.444 4.801 4.350 0.012 0.000 0.281 28 E C -0.840 175.691 176.600 -0.115 0.000 1.027 28 E CA -0.773 55.577 56.400 -0.083 0.000 0.838 28 E CB 2.063 31.720 29.700 -0.072 0.000 1.066 28 E HN 0.269 nan 8.360 nan 0.000 0.401 29 V N 2.750 122.553 119.914 -0.184 0.000 2.448 29 V HA 0.266 4.393 4.120 0.012 0.000 0.295 29 V C -0.019 175.824 176.094 -0.418 0.000 1.025 29 V CA -0.617 61.508 62.300 -0.291 0.000 0.859 29 V CB 1.883 33.481 31.823 -0.374 0.000 0.988 29 V HN 0.625 nan 8.190 nan 0.000 0.431 30 T N 5.298 119.650 114.554 -0.337 0.000 2.786 30 T HA 0.658 5.015 4.350 0.012 0.000 0.283 30 T C -0.959 173.651 174.700 -0.149 0.000 0.992 30 T CA -0.115 61.830 62.100 -0.258 0.000 0.954 30 T CB 0.235 69.037 68.868 -0.111 0.000 0.934 30 T HN 0.487 nan 8.240 nan 0.000 0.440 31 Y N 2.108 122.393 120.300 -0.026 0.000 2.602 31 Y HA 0.658 5.216 4.550 0.013 0.000 0.330 31 Y C 0.683 176.542 175.900 -0.068 0.000 1.114 31 Y CA -1.232 56.853 58.100 -0.025 0.000 1.182 31 Y CB 1.796 40.250 38.460 -0.010 0.000 1.305 31 Y HN 0.472 nan 8.280 nan 0.000 0.502 32 E N 0.526 120.793 120.200 0.112 0.000 2.404 32 E HA 0.436 4.793 4.350 0.012 0.000 0.298 32 E C -0.885 175.685 176.600 -0.050 0.000 0.908 32 E CA -0.412 55.927 56.400 -0.102 0.000 0.808 32 E CB 1.803 31.445 29.700 -0.097 0.000 1.380 32 E HN 0.859 nan 8.360 nan 0.000 0.392 33 G N 1.380 110.087 108.800 -0.154 0.000 2.706 33 G HA2 0.444 4.411 3.960 0.012 0.000 0.307 33 G HA3 0.444 4.411 3.960 0.012 0.000 0.307 33 G C -1.896 172.997 174.900 -0.012 0.000 1.307 33 G CA -0.614 44.528 45.100 0.070 0.000 0.790 33 G HN 0.226 nan 8.290 nan 0.000 0.503 34 Y N 0.461 120.920 120.300 0.266 0.000 2.335 34 Y HA 0.546 5.103 4.550 0.013 0.000 0.339 34 Y C 1.276 177.251 175.900 0.125 0.000 0.987 34 Y CA -0.814 57.420 58.100 0.224 0.000 1.140 34 Y CB 0.907 39.487 38.460 0.200 0.000 1.173 34 Y HN 0.333 nan 8.280 nan 0.000 0.486 38 P HA 0.188 nan 4.420 nan 0.000 0.274 38 P C -0.982 176.383 177.300 0.108 0.000 1.231 38 P CA -0.387 62.766 63.100 0.090 0.000 0.790 38 P CB 0.149 31.891 31.700 0.069 0.000 0.951 39 Y N 1.585 121.896 120.300 0.018 0.000 2.805 39 Y HA -0.117 4.441 4.550 0.012 0.000 0.331 39 Y C 1.180 177.086 175.900 0.010 0.000 1.241 39 Y CA 0.116 58.223 58.100 0.011 0.000 1.546 39 Y CB 0.016 38.482 38.460 0.010 0.000 1.248 39 Y HN 0.523 nan 8.280 nan 0.000 0.559 40 E N 4.522 124.475 120.200 -0.411 0.000 2.492 40 E HA -0.016 4.342 4.350 0.012 0.000 0.207 40 E C 0.161 176.371 176.600 -0.650 0.000 1.112 40 E CA 1.143 57.267 56.400 -0.461 0.000 0.910 40 E CB -0.527 29.010 29.700 -0.271 0.000 0.852 40 E HN 0.596 nan 8.360 nan 0.000 0.593 41 L N -1.160 119.481 121.223 -0.970 0.000 2.332 41 L HA 0.396 4.744 4.340 0.012 0.000 0.260 41 L C -0.334 176.385 176.870 -0.252 0.000 1.344 41 L CA -0.636 53.881 54.840 -0.537 0.000 0.741 41 L CB 0.071 41.867 42.059 -0.438 0.000 0.930 41 L HN -0.067 nan 8.230 nan 0.000 0.556 42 S N -0.015 115.645 115.700 -0.068 0.000 2.586 42 S HA 0.797 5.274 4.470 0.012 0.000 0.296 42 S C 0.155 174.803 174.600 0.081 0.000 1.120 42 S CA -0.084 58.181 58.200 0.108 0.000 0.927 42 S CB 1.630 65.033 63.200 0.337 0.000 1.114 42 S HN 2.257 nan 8.310 nan 0.000 0.453 43 A N 1.892 124.745 122.820 0.056 0.000 2.466 43 A HA 0.638 4.966 4.320 0.012 0.000 0.238 43 A C 0.708 178.327 177.584 0.058 0.000 1.074 43 A CA 0.365 52.429 52.037 0.045 0.000 0.774 43 A CB -0.017 19.002 19.000 0.032 0.000 1.015 43 A HN 1.059 nan 8.150 nan 0.000 0.498 44 G N 0.144 108.976 108.800 0.053 0.000 2.530 44 G HA2 0.504 4.472 3.960 0.012 0.000 0.316 44 G HA3 0.504 4.472 3.960 0.012 0.000 0.316 44 G C -0.162 174.753 174.900 0.025 0.000 1.298 44 G CA -0.005 45.126 45.100 0.051 0.000 0.948 44 G HN 0.754 nan 8.290 nan 0.000 0.486 45 D N 0.514 120.920 120.400 0.010 0.000 2.440 45 D HA 0.085 4.732 4.640 0.012 0.000 0.216 45 D C 0.339 176.626 176.300 -0.020 0.000 1.150 45 D CA -0.142 53.846 54.000 -0.021 0.000 0.832 45 D CB 1.019 41.807 40.800 -0.019 0.000 0.992 45 D HN 0.277 nan 8.370 nan 0.000 0.502 46 T N 0.537 115.096 114.554 0.009 0.000 2.900 46 T HA 0.497 4.855 4.350 0.012 0.000 0.295 46 T C -1.703 173.028 174.700 0.053 0.000 1.044 46 T CA -0.768 61.347 62.100 0.024 0.000 0.995 46 T CB 1.771 70.655 68.868 0.027 0.000 1.072 46 T HN 0.075 nan 8.240 nan 0.000 0.473 47 L N 5.388 126.650 121.223 0.065 0.000 2.346 47 L HA 0.813 5.161 4.340 0.012 0.000 0.276 47 L C -1.192 175.727 176.870 0.081 0.000 1.006 47 L CA -0.528 54.370 54.840 0.096 0.000 0.817 47 L CB 1.719 43.857 42.059 0.132 0.000 1.272 47 L HN 0.451 nan 8.230 nan 0.000 0.421 48 V N 5.857 125.821 119.914 0.083 0.000 2.407 48 V HA 0.508 4.635 4.120 0.012 0.000 0.278 48 V C -0.368 175.773 176.094 0.078 0.000 1.037 48 V CA -0.438 61.903 62.300 0.069 0.000 0.900 48 V CB 1.198 33.066 31.823 0.074 0.000 0.983 48 V HN 0.712 nan 8.190 nan 0.000 0.459 49 L N 4.930 126.189 121.223 0.059 0.000 2.409 49 L HA 0.576 4.924 4.340 0.012 0.000 0.272 49 L C -0.407 176.516 176.870 0.088 0.000 0.980 49 L CA -0.404 54.483 54.840 0.078 0.000 0.826 49 L CB 1.713 43.800 42.059 0.046 0.000 1.268 49 L HN 0.674 nan 8.230 nan 0.000 0.407 50 K N 4.253 124.754 120.400 0.169 0.000 2.227 50 K HA 0.580 4.907 4.320 0.012 0.000 0.280 50 K C -0.971 175.797 176.600 0.280 0.000 1.041 50 K CA -0.589 55.814 56.287 0.193 0.000 0.905 50 K CB 0.761 33.372 32.500 0.184 0.000 1.068 50 K HN 0.539 nan 8.250 nan 0.000 0.470 51 L N 3.099 124.449 121.223 0.212 0.000 2.469 51 L HA 0.205 4.552 4.340 0.012 0.000 0.253 51 L C 0.713 177.759 176.870 0.294 0.000 1.143 51 L CA 0.159 55.139 54.840 0.234 0.000 0.804 51 L CB 0.603 42.752 42.059 0.150 0.000 1.214 51 L HN 0.685 nan 8.230 nan 0.000 0.476 52 E N 0.209 120.585 120.200 0.293 0.000 2.379 52 E HA -0.013 4.344 4.350 0.012 0.000 0.209 52 E C -0.095 176.611 176.600 0.177 0.000 1.284 52 E CA 0.152 56.704 56.400 0.254 0.000 1.333 52 E CB -0.146 29.692 29.700 0.230 0.000 1.307 52 E HN 0.490 nan 8.360 nan 0.000 0.441 53 N N -1.241 117.570 118.700 0.185 0.000 2.360 53 N HA 0.117 4.864 4.740 0.012 0.000 0.211 53 N C 1.071 176.624 175.510 0.073 0.000 1.147 53 N CA 0.639 53.810 53.050 0.202 0.000 0.866 53 N CB 1.408 40.133 38.487 0.398 0.000 1.206 53 N HN 0.232 nan 8.380 nan 0.000 0.478 54 G N -0.472 108.364 108.800 0.060 0.000 2.284 54 G HA2 -0.269 3.698 3.960 0.012 0.000 0.216 54 G HA3 -0.269 3.698 3.960 0.012 0.000 0.216 54 G C -0.389 174.467 174.900 -0.073 0.000 1.009 54 G CA -0.451 44.616 45.100 -0.056 0.000 0.625 54 G HN 0.266 nan 8.290 nan 0.000 0.501 55 Y N 2.353 122.674 120.300 0.035 0.000 2.632 55 Y HA 0.275 4.832 4.550 0.012 0.000 0.329 55 Y C 1.207 177.111 175.900 0.008 0.000 1.174 55 Y CA 0.356 58.465 58.100 0.015 0.000 1.469 55 Y CB 0.227 38.689 38.460 0.003 0.000 1.242 55 Y HN 0.244 nan 8.280 nan 0.000 0.540 56 N N 4.253 123.040 118.700 0.145 0.000 2.488 56 N HA 0.418 5.166 4.740 0.012 0.000 0.274 56 N C -0.935 174.603 175.510 0.047 0.000 1.111 56 N CA -0.308 52.790 53.050 0.080 0.000 0.974 56 N CB 0.865 39.384 38.487 0.053 0.000 1.089 56 N HN 0.461 nan 8.380 nan 0.000 0.465 57 I N 0.366 120.932 120.570 -0.006 0.000 2.846 57 I HA 0.464 4.641 4.170 0.012 0.000 0.307 57 I C 0.242 176.325 176.117 -0.057 0.000 1.053 57 I CA -0.797 60.456 61.300 -0.078 0.000 1.050 57 I CB 2.118 39.980 38.000 -0.230 0.000 1.239 57 I HN 0.470 nan 8.210 nan 0.000 0.439 58 G N 5.402 114.171 108.800 -0.051 0.000 2.461 58 G HA2 0.760 4.727 3.960 0.012 0.000 0.323 58 G HA3 0.760 4.727 3.960 0.012 0.000 0.323 58 G C -1.129 173.785 174.900 0.023 0.000 1.229 58 G CA -0.345 44.751 45.100 -0.007 0.000 0.941 58 G HN 0.411 nan 8.290 nan 0.000 0.477 59 I N 1.253 121.857 120.570 0.058 0.000 2.545 59 I HA 0.509 4.686 4.170 0.012 0.000 0.292 59 I C 0.393 176.542 176.117 0.054 0.000 1.040 59 I CA -1.077 60.283 61.300 0.101 0.000 1.068 59 I CB 2.409 40.510 38.000 0.167 0.000 1.251 59 I HN 0.554 nan 8.210 nan 0.000 0.424 60 A N 6.147 128.988 122.820 0.034 0.000 2.354 60 A HA 0.453 4.781 4.320 0.012 0.000 0.281 60 A C 1.163 178.718 177.584 -0.050 0.000 1.174 60 A CA -0.406 51.626 52.037 -0.010 0.000 0.828 60 A CB 0.350 19.343 19.000 -0.012 0.000 1.099 60 A HN 0.892 nan 8.150 nan 0.000 0.516 61 L N 1.805 122.960 121.223 -0.112 0.000 1.991 61 L HA -0.336 4.011 4.340 0.012 0.000 0.221 61 L C 2.773 179.509 176.870 -0.224 0.000 1.079 61 L CA 2.571 57.256 54.840 -0.258 0.000 0.778 61 L CB -0.745 41.059 42.059 -0.424 0.000 0.893 61 L HN 1.034 nan 8.230 nan 0.000 0.437 62 E N 0.897 120.997 120.200 -0.166 0.000 2.208 62 E HA -0.292 4.065 4.350 0.012 0.000 0.202 62 E C 1.765 178.318 176.600 -0.078 0.000 1.014 62 E CA 1.825 58.155 56.400 -0.115 0.000 0.819 62 E CB -0.309 29.344 29.700 -0.078 0.000 0.735 62 E HN 0.537 nan 8.360 nan 0.000 0.469 63 K N 0.404 120.767 120.400 -0.061 0.000 2.459 63 K HA 0.172 4.499 4.320 0.012 0.000 0.193 63 K C 0.385 176.964 176.600 -0.034 0.000 1.030 63 K CA 0.108 56.371 56.287 -0.040 0.000 1.026 63 K CB 0.134 32.619 32.500 -0.025 0.000 0.809 63 K HN 0.225 nan 8.250 nan 0.000 0.504 64 I N 2.306 122.856 120.570 -0.033 0.000 2.436 64 I HA 0.018 4.196 4.170 0.012 0.000 0.289 64 I C 1.149 177.274 176.117 0.013 0.000 1.083 64 I CA -0.117 61.186 61.300 0.005 0.000 1.372 64 I CB 0.726 38.759 38.000 0.055 0.000 1.408 64 I HN 0.029 nan 8.210 nan 0.000 0.516 65 R N 5.280 125.783 120.500 0.005 0.000 2.250 65 R HA 0.305 4.653 4.340 0.012 0.000 0.194 65 R C 0.176 176.488 176.300 0.019 0.000 0.927 65 R CA 0.345 56.449 56.100 0.007 0.000 1.052 65 R CB 0.250 30.542 30.300 -0.014 0.000 1.055 65 R HN 0.553 nan 8.270 nan 0.000 0.537 66 R N -0.219 120.289 120.500 0.014 0.000 2.548 66 R HA 0.557 4.904 4.340 0.012 0.000 0.280 66 R C -0.713 175.595 176.300 0.014 0.000 1.061 66 R CA -0.160 55.947 56.100 0.010 0.000 0.915 66 R CB 2.094 32.387 30.300 -0.012 0.000 1.210 66 R HN -0.026 nan 8.270 nan 0.000 0.442 67 I N 1.084 121.664 120.570 0.018 0.000 2.925 67 I HA 0.332 4.509 4.170 0.012 0.000 0.296 67 I C 0.054 176.155 176.117 -0.027 0.000 1.413 67 I CA -0.723 60.583 61.300 0.009 0.000 0.932 67 I CB 0.647 38.679 38.000 0.054 0.000 1.873 67 I HN 0.623 nan 8.210 nan 0.000 0.619 68 E N 1.224 121.397 120.200 -0.045 0.000 2.404 68 E HA 0.520 4.878 4.350 0.012 0.000 0.261 68 E C -0.551 176.000 176.600 -0.082 0.000 1.074 68 E CA -0.143 56.223 56.400 -0.057 0.000 0.917 68 E CB 1.923 31.589 29.700 -0.058 0.000 0.965 68 E HN 0.548 nan 8.360 nan 0.000 0.433 69 V N 3.991 123.865 119.914 -0.067 0.000 2.328 69 V HA 0.087 4.215 4.120 0.012 0.000 0.278 69 V C 0.774 176.835 176.094 -0.056 0.000 1.021 69 V CA -0.189 62.070 62.300 -0.067 0.000 0.838 69 V CB 0.863 32.667 31.823 -0.032 0.000 0.999 69 V HN 0.657 nan 8.190 nan 0.000 0.447 70 L N 2.773 123.940 121.223 -0.093 0.000 2.056 70 L HA 0.238 4.585 4.340 0.012 0.000 0.202 70 L C 1.051 177.973 176.870 0.087 0.000 1.086 70 L CA 1.176 56.004 54.840 -0.020 0.000 0.758 70 L CB 0.164 42.175 42.059 -0.080 0.000 0.912 70 L HN 0.611 nan 8.230 nan 0.000 0.446 71 E N -0.910 119.398 120.200 0.181 0.000 2.281 71 E HA 0.489 4.847 4.350 0.012 0.000 0.262 71 E C -0.818 175.874 176.600 0.152 0.000 0.933 71 E CA -0.751 55.760 56.400 0.185 0.000 0.809 71 E CB 2.469 32.315 29.700 0.244 0.000 1.242 71 E HN 0.042 nan 8.360 nan 0.000 0.418 72 R N -0.160 120.414 120.500 0.122 0.000 2.923 72 R HA 0.572 4.919 4.340 0.012 0.000 0.252 72 R C -0.952 175.423 176.300 0.124 0.000 1.130 72 R CA -0.744 55.420 56.100 0.106 0.000 1.043 72 R CB 1.399 31.740 30.300 0.068 0.000 1.205 72 R HN 0.607 nan 8.270 nan 0.000 0.495 73 A N 2.169 125.055 122.820 0.111 0.000 2.519 73 A HA -0.071 4.256 4.320 0.012 0.000 0.275 73 A C -0.170 177.467 177.584 0.088 0.000 1.082 73 A CA 0.805 52.908 52.037 0.109 0.000 0.841 73 A CB -0.334 18.716 19.000 0.083 0.000 0.984 73 A HN 0.580 nan 8.150 nan 0.000 0.531 74 K N 2.468 122.925 120.400 0.096 0.000 3.277 74 K HA 0.270 4.597 4.320 0.012 0.000 0.280 74 K C 0.564 177.194 176.600 0.050 0.000 1.182 74 K CA 0.096 56.423 56.287 0.067 0.000 1.219 74 K CB -0.510 32.029 32.500 0.065 0.000 1.373 74 K HN 0.734 nan 8.250 nan 0.000 0.392 75 V N 1.954 121.898 119.914 0.050 0.000 2.752 75 V HA -0.122 4.005 4.120 0.012 0.000 0.306 75 V C 0.438 176.550 176.094 0.030 0.000 1.099 75 V CA 0.511 62.836 62.300 0.041 0.000 1.240 75 V CB -0.163 31.684 31.823 0.041 0.000 0.887 75 V HN 0.444 nan 8.190 nan 0.000 0.499 76 K N 3.230 123.645 120.400 0.025 0.000 2.430 76 K HA 0.892 5.219 4.320 0.012 0.000 0.268 76 K C -1.317 175.288 176.600 0.008 0.000 1.043 76 K CA -0.991 55.305 56.287 0.015 0.000 0.899 76 K CB -0.665 31.843 32.500 0.013 0.000 1.472 76 K HN 0.386 nan 8.250 nan 0.000 0.451 77 P HA -0.343 nan 4.420 nan 0.000 0.261 77 P C -0.859 176.441 177.300 0.000 0.000 0.777 77 P CA 2.402 65.498 63.100 -0.007 0.000 1.055 77 P CB -0.230 31.460 31.700 -0.017 0.000 0.836 78 E N -3.417 116.777 120.200 -0.009 0.000 2.792 78 E HA -0.050 4.307 4.350 0.012 0.000 0.237 78 E C -0.986 175.650 176.600 0.060 0.000 1.201 78 E CA 0.220 56.622 56.400 0.004 0.000 0.806 78 E CB -1.648 28.081 29.700 0.048 0.000 1.161 78 E HN 0.062 nan 8.360 nan 0.000 0.432 79 V N 2.648 122.536 119.914 -0.043 0.000 2.999 79 V HA 0.340 4.468 4.120 0.012 0.000 0.307 79 V C 0.771 176.742 176.094 -0.205 0.000 1.084 79 V CA 0.726 62.949 62.300 -0.129 0.000 1.155 79 V CB 0.664 32.329 31.823 -0.263 0.000 0.975 79 V HN 0.563 nan 8.190 nan 0.000 0.490 80 H N 1.655 120.454 119.070 -0.451 0.000 2.797 80 H HA 0.737 5.300 4.556 0.013 0.000 0.372 80 H C -1.015 173.935 175.328 -0.630 0.000 1.168 80 H CA -0.440 55.392 56.048 -0.359 0.000 1.163 80 H CB 1.631 31.305 29.762 -0.147 0.000 1.778 80 H HN 0.445 nan 8.280 nan 0.000 0.551 81 F N -0.451 119.536 119.950 0.061 0.000 2.611 81 F HA 0.329 4.864 4.527 0.014 0.000 0.324 81 F C 0.150 175.972 175.800 0.037 0.000 1.061 81 F CA -1.023 56.995 58.000 0.031 0.000 0.954 81 F CB 1.287 40.285 39.000 -0.003 0.000 1.301 81 F HN 0.396 nan 8.300 nan 0.000 0.482 82 E N 1.049 121.372 120.200 0.205 0.000 2.220 82 E HA 0.283 4.640 4.350 0.012 0.000 0.272 82 E C 0.512 177.172 176.600 0.099 0.000 1.099 82 E CA -0.048 56.420 56.400 0.114 0.000 0.907 82 E CB 1.157 30.899 29.700 0.071 0.000 1.022 82 E HN 0.764 nan 8.360 nan 0.000 0.428 83 A N 5.299 128.167 122.820 0.081 0.000 1.859 83 A HA -0.168 4.159 4.320 0.012 0.000 0.218 83 A C 0.929 178.523 177.584 0.017 0.000 1.209 83 A CA 1.180 53.245 52.037 0.045 0.000 0.639 83 A CB -0.230 18.794 19.000 0.041 0.000 0.835 83 A HN 0.555 nan 8.150 nan 0.000 0.450 84 L N -1.551 119.686 121.223 0.025 0.000 2.322 84 L HA 0.686 5.034 4.340 0.012 0.000 0.269 84 L C -0.279 176.616 176.870 0.042 0.000 1.012 84 L CA -0.545 54.312 54.840 0.028 0.000 0.815 84 L CB 1.792 43.862 42.059 0.019 0.000 1.295 84 L HN 0.449 nan 8.230 nan 0.000 0.438 85 I N -0.118 120.491 120.570 0.064 0.000 2.828 85 I HA 0.251 4.428 4.170 0.012 0.000 0.302 85 I C -0.241 175.912 176.117 0.060 0.000 1.101 85 I CA -0.689 60.641 61.300 0.050 0.000 1.031 85 I CB 2.279 40.291 38.000 0.020 0.000 1.231 85 I HN 0.561 nan 8.210 nan 0.000 0.427 86 E N 4.571 124.793 120.200 0.036 0.000 2.603 86 E HA 0.043 4.400 4.350 0.012 0.000 0.242 86 E C 0.297 176.931 176.600 0.058 0.000 1.083 86 E CA 0.186 56.608 56.400 0.036 0.000 0.950 86 E CB 0.264 29.976 29.700 0.020 0.000 0.952 86 E HN 0.759 nan 8.360 nan 0.000 0.498 87 G N 3.556 112.392 108.800 0.061 0.000 2.593 87 G HA2 0.017 3.984 3.960 0.012 0.000 0.279 87 G HA3 0.017 3.984 3.960 0.012 0.000 0.279 87 G C -0.030 174.905 174.900 0.058 0.000 1.329 87 G CA -0.311 44.832 45.100 0.072 0.000 1.036 87 G HN 0.362 nan 8.290 nan 0.000 0.555 88 K N 0.186 120.617 120.400 0.051 0.000 2.371 88 K HA 0.345 4.673 4.320 0.012 0.000 0.251 88 K C -2.774 173.837 176.600 0.019 0.000 0.934 88 K CA -1.570 54.740 56.287 0.038 0.000 0.798 88 K CB 2.464 34.994 32.500 0.051 0.000 1.204 88 K HN 0.147 nan 8.250 nan 0.000 0.427 89 P HA 0.034 nan 4.420 nan 0.000 0.267 89 P C 0.286 177.582 177.300 -0.006 0.000 1.209 89 P CA 0.614 63.714 63.100 0.001 0.000 0.763 89 P CB 0.449 32.150 31.700 0.001 0.000 0.816 90 G N 2.285 111.073 108.800 -0.019 0.000 2.171 90 G HA2 -0.196 3.771 3.960 0.012 0.000 0.238 90 G HA3 -0.196 3.771 3.960 0.012 0.000 0.238 90 G C -0.383 174.493 174.900 -0.040 0.000 1.039 90 G CA -0.506 44.575 45.100 -0.033 0.000 0.759 90 G HN 0.460 nan 8.290 nan 0.000 0.501 91 L N -0.215 120.985 121.223 -0.039 0.000 2.386 91 L HA 0.484 4.831 4.340 0.012 0.000 0.271 91 L C -2.064 174.770 176.870 -0.060 0.000 0.993 91 L CA -2.420 52.398 54.840 -0.037 0.000 0.819 91 L CB 2.298 44.354 42.059 -0.005 0.000 1.294 91 L HN -0.117 nan 8.230 nan 0.000 0.414 92 P HA 0.031 nan 4.420 nan 0.000 0.269 92 P C -1.090 176.219 177.300 0.015 0.000 1.217 92 P CA -0.227 62.830 63.100 -0.072 0.000 0.783 92 P CB 0.479 32.218 31.700 0.065 0.000 0.898 93 E N 1.061 121.290 120.200 0.047 0.000 2.081 93 E HA 0.287 4.645 4.350 0.012 0.000 0.276 93 E C -0.596 176.040 176.600 0.061 0.000 0.950 93 E CA -0.564 55.859 56.400 0.038 0.000 0.776 93 E CB 1.127 30.845 29.700 0.028 0.000 1.094 93 E HN 0.203 nan 8.360 nan 0.000 0.402 94 V N 0.418 120.344 119.914 0.020 0.000 2.409 94 V HA 0.556 4.683 4.120 0.012 0.000 0.291 94 V C 0.127 176.208 176.094 -0.022 0.000 1.020 94 V CA -0.757 61.548 62.300 0.007 0.000 0.848 94 V CB 1.627 33.443 31.823 -0.011 0.000 0.990 94 V HN 0.497 nan 8.190 nan 0.000 0.430 95 T N 5.986 120.537 114.554 -0.005 0.000 2.767 95 T HA 0.615 4.972 4.350 0.012 0.000 0.288 95 T C -0.259 174.447 174.700 0.011 0.000 0.963 95 T CA -0.463 61.631 62.100 -0.010 0.000 1.019 95 T CB 0.396 69.268 68.868 0.006 0.000 0.923 95 T HN 0.668 nan 8.240 nan 0.000 0.468 96 I N 6.772 127.350 120.570 0.013 0.000 2.287 96 I HA 0.303 4.481 4.170 0.012 0.000 0.290 96 I C 0.306 176.579 176.117 0.260 0.000 1.069 96 I CA -0.596 60.778 61.300 0.123 0.000 1.237 96 I CB 0.640 38.738 38.000 0.164 0.000 1.418 96 I HN 0.567 nan 8.210 nan 0.000 0.481 97 I N 5.804 126.483 120.570 0.182 0.000 2.494 97 I HA 0.089 4.266 4.170 0.012 0.000 0.289 97 I C 1.185 177.407 176.117 0.175 0.000 1.106 97 I CA 0.110 61.505 61.300 0.158 0.000 1.369 97 I CB 0.439 38.471 38.000 0.054 0.000 1.410 97 I HN 0.590 nan 8.210 nan 0.000 0.523 98 G N 3.918 112.858 108.800 0.232 0.000 2.365 98 G HA2 0.247 4.214 3.960 0.012 0.000 0.293 98 G HA3 0.247 4.214 3.960 0.012 0.000 0.293 98 G C 0.575 175.393 174.900 -0.137 0.000 1.128 98 G CA -0.313 44.654 45.100 -0.221 0.000 0.971 98 G HN 0.679 nan 8.290 nan 0.000 0.422 99 T N 0.999 115.502 114.554 -0.087 0.000 3.069 99 T HA 0.350 4.707 4.350 0.012 0.000 0.252 99 T C 1.809 176.573 174.700 0.106 0.000 1.053 99 T CA 0.925 63.079 62.100 0.091 0.000 0.964 99 T CB 0.321 69.256 68.868 0.113 0.000 1.005 99 T HN 1.221 nan 8.240 nan 0.000 0.532 100 G N 0.912 109.692 108.800 -0.034 0.000 2.480 100 G HA2 -0.056 3.911 3.960 0.012 0.000 0.193 100 G HA3 -0.056 3.911 3.960 0.012 0.000 0.193 100 G C 0.468 175.345 174.900 -0.038 0.000 1.004 100 G CA -0.411 44.691 45.100 0.004 0.000 0.696 100 G HN 0.690 nan 8.290 nan 0.000 0.478 101 G N 1.401 110.145 108.800 -0.092 0.000 2.372 101 G HA2 0.521 4.488 3.960 0.012 0.000 0.286 101 G HA3 0.521 4.488 3.960 0.012 0.000 0.286 101 G C 0.401 175.226 174.900 -0.126 0.000 1.153 101 G CA 1.053 46.105 45.100 -0.080 0.000 0.985 101 G HN 1.018 nan 8.290 nan 0.000 0.429 102 T N 2.081 116.574 114.554 -0.101 0.000 2.834 102 T HA 0.198 4.555 4.350 0.012 0.000 0.298 102 T C 1.213 175.885 174.700 -0.047 0.000 0.966 102 T CA -0.632 61.413 62.100 -0.091 0.000 1.141 102 T CB 0.355 69.193 68.868 -0.050 0.000 0.905 102 T HN 0.237 nan 8.240 nan 0.000 0.535 103 I N 3.026 123.586 120.570 -0.015 0.000 3.956 103 I HA 0.441 4.618 4.170 0.012 0.000 0.333 103 I C 1.051 177.201 176.117 0.055 0.000 1.302 103 I CA -0.183 61.138 61.300 0.036 0.000 1.122 103 I CB -1.413 36.637 38.000 0.084 0.000 1.013 103 I HN 0.828 nan 8.210 nan 0.000 0.405 104 A N 0.557 123.406 122.820 0.049 0.000 2.540 104 A HA 0.797 5.124 4.320 0.012 0.000 0.291 104 A C -0.781 176.817 177.584 0.023 0.000 1.083 104 A CA 0.009 52.071 52.037 0.041 0.000 0.650 104 A CB 1.274 20.309 19.000 0.058 0.000 1.292 104 A HN 0.198 nan 8.150 nan 0.000 0.435 105 S N -0.638 115.068 115.700 0.009 0.000 2.614 105 S HA 0.681 5.158 4.470 0.012 0.000 0.280 105 S C -1.323 173.281 174.600 0.006 0.000 1.111 105 S CA -0.989 57.215 58.200 0.007 0.000 0.847 105 S CB 0.960 64.159 63.200 -0.002 0.000 1.079 105 S HN 0.983 nan 8.310 nan 0.000 0.452 106 R N 1.028 121.550 120.500 0.036 0.000 2.664 106 R HA 0.792 5.139 4.340 0.012 0.000 0.286 106 R C -0.541 175.795 176.300 0.059 0.000 0.967 106 R CA -0.896 55.243 56.100 0.065 0.000 0.933 106 R CB 1.622 31.983 30.300 0.101 0.000 1.146 106 R HN 0.840 nan 8.270 nan 0.000 0.468 107 I N -1.018 119.545 120.570 -0.012 0.000 2.499 107 I HA 0.348 4.525 4.170 0.012 0.000 0.288 107 I C -0.998 175.010 176.117 -0.183 0.000 1.048 107 I CA -0.806 60.380 61.300 -0.190 0.000 1.062 107 I CB 2.259 40.018 38.000 -0.402 0.000 1.238 107 I HN 0.446 nan 8.210 nan 0.000 0.426 108 D N 5.991 126.345 120.400 -0.075 0.000 2.393 108 D HA 0.144 4.791 4.640 0.012 0.000 0.232 108 D C 0.486 176.752 176.300 -0.057 0.000 1.192 108 D CA 0.012 54.044 54.000 0.052 0.000 0.882 108 D CB 0.527 41.427 40.800 0.166 0.000 1.038 108 D HN 0.596 nan 8.370 nan 0.000 0.499 109 Y N 2.496 122.792 120.300 -0.008 0.000 2.128 109 Y HA -0.231 4.326 4.550 0.011 0.000 0.284 109 Y C 2.445 178.307 175.900 -0.063 0.000 1.154 109 Y CA 1.663 59.739 58.100 -0.040 0.000 1.149 109 Y CB -0.351 38.085 38.460 -0.039 0.000 0.976 109 Y HN 0.548 nan 8.280 nan 0.000 0.505 110 E N -1.122 119.133 120.200 0.092 0.000 2.118 110 E HA -0.209 4.149 4.350 0.012 0.000 0.195 110 E C 1.750 178.299 176.600 -0.085 0.000 0.992 110 E CA 1.971 58.349 56.400 -0.036 0.000 0.804 110 E CB -0.772 28.891 29.700 -0.061 0.000 0.741 110 E HN 0.348 nan 8.360 nan 0.000 0.458 111 T N -0.862 113.669 114.554 -0.039 0.000 3.009 111 T HA 0.176 4.533 4.350 0.012 0.000 0.258 111 T C 1.259 175.924 174.700 -0.058 0.000 1.063 111 T CA 1.214 63.291 62.100 -0.039 0.000 1.139 111 T CB 0.026 68.906 68.868 0.020 0.000 0.890 111 T HN 0.591 nan 8.240 nan 0.000 0.471 112 G N 1.166 109.913 108.800 -0.088 0.000 2.176 112 G HA2 -0.112 3.856 3.960 0.012 0.000 0.253 112 G HA3 -0.112 3.856 3.960 0.012 0.000 0.253 112 G C 0.211 175.005 174.900 -0.177 0.000 0.979 112 G CA 0.099 45.122 45.100 -0.128 0.000 0.641 112 G HN 0.877 nan 8.290 nan 0.000 0.530 113 A N -0.587 122.106 122.820 -0.211 0.000 2.302 113 A HA 0.818 5.145 4.320 0.012 0.000 0.285 113 A C 0.052 177.319 177.584 -0.529 0.000 1.105 113 A CA 0.054 51.867 52.037 -0.373 0.000 0.816 113 A CB 1.620 20.350 19.000 -0.450 0.000 1.067 113 A HN 1.177 nan 8.150 nan 0.000 0.489 114 V N 2.006 121.573 119.914 -0.578 0.000 2.483 114 V HA 0.378 4.506 4.120 0.012 0.000 0.297 114 V C -1.430 174.378 176.094 -0.477 0.000 1.027 114 V CA -0.314 61.722 62.300 -0.439 0.000 0.855 114 V CB 0.739 32.418 31.823 -0.240 0.000 0.995 114 V HN 0.743 nan 8.190 nan 0.000 0.424 115 Y N 4.961 125.244 120.300 -0.029 0.000 2.360 115 Y HA 0.571 5.128 4.550 0.012 0.000 0.337 115 Y C -2.184 173.708 175.900 -0.015 0.000 1.039 115 Y CA -2.972 55.122 58.100 -0.010 0.000 1.109 115 Y CB 1.190 39.653 38.460 0.004 0.000 1.201 115 Y HN 0.447 nan 8.280 nan 0.000 0.458 116 P HA 0.264 nan 4.420 nan 0.000 0.271 116 P C -1.095 176.252 177.300 0.079 0.000 1.238 116 P CA -0.119 63.028 63.100 0.078 0.000 0.794 116 P CB 0.628 32.371 31.700 0.072 0.000 0.959 117 A N 0.737 123.597 122.820 0.067 0.000 2.437 117 A HA 0.578 4.906 4.320 0.012 0.000 0.293 117 A C -1.164 176.537 177.584 0.195 0.000 1.038 117 A CA -0.086 51.986 52.037 0.058 0.000 0.708 117 A CB 0.325 19.305 19.000 -0.032 0.000 1.251 117 A HN 0.466 nan 8.150 nan 0.000 0.409 118 F N 1.391 121.327 119.950 -0.022 0.000 2.899 118 F HA 0.263 4.797 4.527 0.012 0.000 0.337 118 F C 0.548 176.359 175.800 0.018 0.000 1.129 118 F CA 0.148 58.153 58.000 0.008 0.000 1.128 118 F CB 0.432 39.447 39.000 0.024 0.000 1.154 118 F HN 0.427 nan 8.300 nan 0.000 0.531 119 T N 0.994 115.556 114.554 0.013 0.000 2.884 119 T HA 0.402 4.760 4.350 0.012 0.000 0.298 119 T C 1.533 176.206 174.700 -0.044 0.000 0.998 119 T CA 0.512 62.590 62.100 -0.036 0.000 1.124 119 T CB 1.553 70.429 68.868 0.013 0.000 0.931 119 T HN 0.240 nan 8.240 nan 0.000 0.531 120 A N 2.682 125.487 122.820 -0.025 0.000 1.948 120 A HA -0.159 4.169 4.320 0.012 0.000 0.220 120 A C 2.137 179.721 177.584 -0.000 0.000 1.177 120 A CA 1.924 53.998 52.037 0.062 0.000 0.636 120 A CB -0.581 18.474 19.000 0.092 0.000 0.815 120 A HN 0.953 nan 8.150 nan 0.000 0.449 121 E N -0.372 119.826 120.200 -0.004 0.000 2.268 121 E HA -0.188 4.169 4.350 0.012 0.000 0.195 121 E C 1.778 178.334 176.600 -0.074 0.000 0.995 121 E CA 1.201 57.592 56.400 -0.014 0.000 0.836 121 E CB -0.050 29.732 29.700 0.137 0.000 0.763 121 E HN 0.794 nan 8.360 nan 0.000 0.491 122 E N 0.208 120.325 120.200 -0.139 0.000 2.060 122 E HA -0.055 4.303 4.350 0.012 0.000 0.189 122 E C 2.168 178.717 176.600 -0.085 0.000 0.974 122 E CA 0.491 56.753 56.400 -0.229 0.000 0.808 122 E CB 0.007 29.486 29.700 -0.369 0.000 0.768 122 E HN 0.278 nan 8.360 nan 0.000 0.453 123 L N 0.950 122.179 121.223 0.010 0.000 2.353 123 L HA -0.145 4.202 4.340 0.012 0.000 0.220 123 L C 2.366 179.342 176.870 0.176 0.000 1.133 123 L CA 0.550 55.480 54.840 0.149 0.000 0.798 123 L CB -0.456 41.759 42.059 0.259 0.000 0.922 123 L HN 0.156 nan 8.230 nan 0.000 0.445 124 A N 0.468 123.215 122.820 -0.123 0.000 1.855 124 A HA -0.175 4.153 4.320 0.012 0.000 0.213 124 A C 2.340 179.814 177.584 -0.184 0.000 1.195 124 A CA 1.464 53.222 52.037 -0.465 0.000 0.610 124 A CB -0.267 18.330 19.000 -0.672 0.000 0.837 124 A HN 0.202 nan 8.150 nan 0.000 0.444 125 K N 0.036 120.366 120.400 -0.117 0.000 2.155 125 K HA 0.129 4.456 4.320 0.012 0.000 0.203 125 K C 1.877 178.468 176.600 -0.015 0.000 1.052 125 K CA 1.453 57.708 56.287 -0.054 0.000 0.948 125 K CB -0.354 32.127 32.500 -0.031 0.000 0.728 125 K HN 0.318 nan 8.250 nan 0.000 0.448 126 A N 0.133 122.949 122.820 -0.007 0.000 1.855 126 A HA 0.102 4.429 4.320 0.012 0.000 0.213 126 A C 1.022 178.638 177.584 0.052 0.000 1.195 126 A CA 0.926 52.976 52.037 0.021 0.000 0.610 126 A CB -0.062 18.948 19.000 0.017 0.000 0.837 126 A HN 0.301 nan 8.150 nan 0.000 0.444 127 L N -0.013 121.264 121.223 0.090 0.000 2.488 127 L HA 0.310 4.658 4.340 0.012 0.000 0.250 127 L C -2.373 174.620 176.870 0.205 0.000 1.280 127 L CA -1.835 53.081 54.840 0.127 0.000 0.929 127 L CB 1.856 43.994 42.059 0.132 0.000 1.200 127 L HN 0.085 nan 8.230 nan 0.000 0.495 128 P HA -0.180 nan 4.420 nan 0.000 0.215 128 P C 0.934 178.390 177.300 0.260 0.000 1.157 128 P CA 1.187 64.394 63.100 0.178 0.000 0.868 128 P CB 0.443 32.189 31.700 0.076 0.000 0.788 129 E N -0.196 120.097 120.200 0.155 0.000 2.196 129 E HA -0.257 4.100 4.350 0.012 0.000 0.222 129 E C 1.862 178.521 176.600 0.098 0.000 1.072 129 E CA 1.880 58.347 56.400 0.111 0.000 0.902 129 E CB -1.458 28.287 29.700 0.075 0.000 0.780 129 E HN 0.423 nan 8.360 nan 0.000 0.467 130 I N -2.287 118.328 120.570 0.075 0.000 2.264 130 I HA -0.209 3.969 4.170 0.012 0.000 0.248 130 I C 1.639 177.652 176.117 -0.173 0.000 1.111 130 I CA 1.375 62.619 61.300 -0.094 0.000 1.382 130 I CB -0.604 37.245 38.000 -0.252 0.000 1.060 130 I HN -0.076 nan 8.210 nan 0.000 0.418 131 F N 1.539 121.497 119.950 0.013 0.000 2.722 131 F HA 0.024 4.558 4.527 0.012 0.000 0.298 131 F C 1.726 177.533 175.800 0.012 0.000 1.175 131 F CA 0.704 58.711 58.000 0.011 0.000 1.462 131 F CB -0.390 38.614 39.000 0.007 0.000 1.111 131 F HN 0.138 nan 8.300 nan 0.000 0.592 132 E N -0.528 119.753 120.200 0.135 0.000 2.651 132 E HA 0.215 4.573 4.350 0.012 0.000 0.208 132 E C 1.036 177.666 176.600 0.049 0.000 0.997 132 E CA 0.254 56.707 56.400 0.089 0.000 1.020 132 E CB 0.710 30.459 29.700 0.083 0.000 1.052 132 E HN 0.257 nan 8.360 nan 0.000 0.465 133 V N -0.970 118.958 119.914 0.023 0.000 3.245 133 V HA 0.413 4.540 4.120 0.012 0.000 0.246 133 V C 0.216 176.311 176.094 0.002 0.000 1.487 133 V CA 0.592 62.899 62.300 0.012 0.000 1.154 133 V CB 1.227 33.050 31.823 0.000 0.000 0.971 133 V HN 0.208 nan 8.190 nan 0.000 0.443 134 A N -0.166 122.633 122.820 -0.035 0.000 2.567 134 A HA 0.510 4.838 4.320 0.012 0.000 0.291 134 A C -1.472 176.058 177.584 -0.090 0.000 1.048 134 A CA -0.595 51.419 52.037 -0.038 0.000 0.661 134 A CB 0.623 19.611 19.000 -0.020 0.000 1.288 134 A HN 0.234 nan 8.150 nan 0.000 0.424 135 N N 0.582 119.251 118.700 -0.051 0.000 2.415 135 N HA 0.410 5.158 4.740 0.012 0.000 0.246 135 N C -0.577 174.868 175.510 -0.108 0.000 1.078 135 N CA -0.335 52.690 53.050 -0.040 0.000 0.942 135 N CB 1.134 39.627 38.487 0.010 0.000 1.140 135 N HN 0.430 nan 8.380 nan 0.000 0.501 136 V N 2.565 122.325 119.914 -0.256 0.000 2.455 136 V HA 0.162 4.289 4.120 0.012 0.000 0.273 136 V C 0.281 176.305 176.094 -0.117 0.000 1.045 136 V CA -0.330 61.802 62.300 -0.280 0.000 0.976 136 V CB 0.488 31.943 31.823 -0.614 0.000 0.993 136 V HN 0.551 nan 8.190 nan 0.000 0.475 137 K N 5.723 126.066 120.400 -0.095 0.000 2.419 137 K HA 0.386 4.713 4.320 0.012 0.000 0.244 137 K C -2.822 173.696 176.600 -0.137 0.000 1.045 137 K CA -1.648 54.593 56.287 -0.075 0.000 1.004 137 K CB 1.403 33.880 32.500 -0.037 0.000 1.376 137 K HN 0.413 nan 8.250 nan 0.000 0.460 138 P HA 0.005 nan 4.420 nan 0.000 0.266 138 P C -1.012 176.086 177.300 -0.337 0.000 1.215 138 P CA -0.012 62.748 63.100 -0.566 0.000 0.763 138 P CB 0.491 31.696 31.700 -0.824 0.000 0.806 139 K N 3.752 124.068 120.400 -0.141 0.000 2.521 139 K HA 0.313 4.640 4.320 0.012 0.000 0.248 139 K C -0.413 176.314 176.600 0.212 0.000 0.978 139 K CA -0.637 55.670 56.287 0.034 0.000 0.947 139 K CB 1.036 33.554 32.500 0.031 0.000 1.165 139 K HN 0.393 nan 8.250 nan 0.000 0.445 140 L N 4.963 126.317 121.223 0.219 0.000 2.678 140 L HA -0.051 4.297 4.340 0.012 0.000 0.276 140 L C 1.278 178.188 176.870 0.067 0.000 1.142 140 L CA -0.153 54.830 54.840 0.239 0.000 0.961 140 L CB -0.004 42.178 42.059 0.205 0.000 1.291 140 L HN 0.528 nan 8.230 nan 0.000 0.476 141 L N 6.272 127.457 121.223 -0.063 0.000 2.202 141 L HA 0.274 4.622 4.340 0.012 0.000 0.205 141 L C -0.099 176.552 176.870 -0.364 0.000 1.083 141 L CA 1.231 55.872 54.840 -0.333 0.000 0.790 141 L CB 0.044 41.726 42.059 -0.629 0.000 0.942 141 L HN 0.487 nan 8.230 nan 0.000 0.452 142 F N -2.780 117.205 119.950 0.059 0.000 2.735 142 F HA 0.226 4.759 4.527 0.012 0.000 0.316 142 F C -0.801 174.985 175.800 -0.024 0.000 1.093 142 F CA -2.061 55.956 58.000 0.028 0.000 0.989 142 F CB -0.699 38.328 39.000 0.045 0.000 1.246 142 F HN -0.106 nan 8.300 nan 0.000 0.463 143 N N 2.399 121.242 118.700 0.238 0.000 2.469 143 N HA 0.710 5.457 4.740 0.012 0.000 0.239 143 N C -1.297 174.210 175.510 -0.004 0.000 1.053 143 N CA -0.210 52.902 53.050 0.104 0.000 0.937 143 N CB 0.491 39.015 38.487 0.062 0.000 1.163 143 N HN 0.552 nan 8.380 nan 0.000 0.509 144 I N 2.236 122.803 120.570 -0.007 0.000 2.865 144 I HA 0.353 4.531 4.170 0.012 0.000 0.302 144 I C -0.925 175.260 176.117 0.113 0.000 1.140 144 I CA -0.901 60.314 61.300 -0.141 0.000 1.021 144 I CB 1.807 39.537 38.000 -0.449 0.000 1.233 144 I HN 0.208 nan 8.210 nan 0.000 0.427 145 F N 2.422 122.271 119.950 -0.169 0.000 2.420 145 F HA 0.168 4.704 4.527 0.015 0.000 0.352 145 F C 1.738 177.468 175.800 -0.117 0.000 1.108 145 F CA -1.250 56.680 58.000 -0.116 0.000 1.162 145 F CB 1.128 40.084 39.000 -0.073 0.000 1.118 145 F HN 0.542 nan 8.300 nan 0.000 0.510 146 S N 1.437 117.191 115.700 0.089 0.000 2.441 146 S HA -0.287 4.190 4.470 0.012 0.000 0.242 146 S C 1.355 176.058 174.600 0.171 0.000 1.018 146 S CA 1.670 59.956 58.200 0.142 0.000 0.988 146 S CB -0.716 62.687 63.200 0.338 0.000 0.778 146 S HN 0.743 nan 8.310 nan 0.000 0.498 147 E N 2.169 122.457 120.200 0.146 0.000 2.028 147 E HA -0.070 4.288 4.350 0.012 0.000 0.191 147 E C 0.457 177.093 176.600 0.061 0.000 0.988 147 E CA 1.170 57.636 56.400 0.111 0.000 0.799 147 E CB -0.357 29.418 29.700 0.125 0.000 0.755 147 E HN 0.846 nan 8.360 nan 0.000 0.447 151 P HA -0.289 nan 4.420 nan 0.000 0.215 151 P C 0.594 177.604 177.300 -0.483 0.000 1.157 151 P CA 1.862 64.291 63.100 -1.117 0.000 0.874 151 P CB 0.158 31.543 31.700 -0.526 0.000 0.790 152 K N -1.135 119.055 120.400 -0.350 0.000 2.173 152 K HA -0.275 4.052 4.320 0.012 0.000 0.207 152 K C 1.890 178.391 176.600 -0.165 0.000 1.046 152 K CA 1.772 57.922 56.287 -0.229 0.000 0.929 152 K CB -1.104 31.217 32.500 -0.298 0.000 0.720 152 K HN 0.259 nan 8.250 nan 0.000 0.453 153 H N -0.278 118.701 119.070 -0.153 0.000 2.357 153 H HA -0.090 4.474 4.556 0.013 0.000 0.301 153 H C 1.918 177.415 175.328 0.282 0.000 1.082 153 H CA 1.639 57.702 56.048 0.025 0.000 1.342 153 H CB -0.263 29.398 29.762 -0.170 0.000 1.389 153 H HN 0.407 nan 8.280 nan 0.000 0.511 154 W N 1.119 122.575 121.300 0.261 0.000 2.318 154 W HA -0.157 4.511 4.660 0.013 0.000 0.313 154 W C 2.525 179.116 176.519 0.119 0.000 1.221 154 W CA 0.694 58.152 57.345 0.190 0.000 1.266 154 W CB -1.356 28.183 29.460 0.131 0.000 1.150 154 W HN -0.044 nan 8.180 nan 0.000 0.496 155 V N 1.097 121.183 119.914 0.288 0.000 2.233 155 V HA -0.330 3.798 4.120 0.012 0.000 0.247 155 V C 2.280 178.410 176.094 0.060 0.000 1.050 155 V CA 2.372 64.730 62.300 0.096 0.000 1.010 155 V CB -1.181 30.691 31.823 0.080 0.000 0.637 155 V HN 0.126 nan 8.190 nan 0.000 0.444 156 K N -0.408 120.115 120.400 0.204 0.000 2.286 156 K HA -0.161 4.167 4.320 0.012 0.000 0.203 156 K C 1.937 178.648 176.600 0.186 0.000 1.045 156 K CA 1.239 57.679 56.287 0.255 0.000 0.935 156 K CB -0.238 32.499 32.500 0.394 0.000 0.737 156 K HN 0.391 nan 8.250 nan 0.000 0.460 157 I N 0.753 121.449 120.570 0.209 0.000 2.206 157 I HA -0.150 4.028 4.170 0.012 0.000 0.239 157 I C 2.553 178.721 176.117 0.086 0.000 1.078 157 I CA 1.084 62.471 61.300 0.144 0.000 1.367 157 I CB -1.536 36.607 38.000 0.238 0.000 1.078 157 I HN 0.068 nan 8.210 nan 0.000 0.413 158 A N 0.944 123.794 122.820 0.050 0.000 1.896 158 A HA -0.297 4.031 4.320 0.012 0.000 0.220 158 A C 2.227 179.831 177.584 0.033 0.000 1.206 158 A CA 2.197 54.231 52.037 -0.004 0.000 0.647 158 A CB -1.242 17.709 19.000 -0.082 0.000 0.828 158 A HN 0.475 nan 8.150 nan 0.000 0.455 159 H N -1.025 118.102 119.070 0.095 0.000 2.265 159 H HA -0.143 4.421 4.556 0.013 0.000 0.295 159 H C 2.113 177.472 175.328 0.052 0.000 1.084 159 H CA 1.984 58.075 56.048 0.072 0.000 1.261 159 H CB -0.692 29.113 29.762 0.073 0.000 1.360 159 H HN 0.622 nan 8.280 nan 0.000 0.487 160 E N 0.838 121.145 120.200 0.178 0.000 2.219 160 E HA -0.104 4.253 4.350 0.012 0.000 0.198 160 E C 2.302 178.943 176.600 0.069 0.000 0.998 160 E CA 0.797 57.252 56.400 0.090 0.000 0.818 160 E CB -0.260 29.462 29.700 0.035 0.000 0.741 160 E HN 0.184 nan 8.360 nan 0.000 0.477 161 V N 0.164 120.120 119.914 0.070 0.000 2.302 161 V HA -0.156 3.971 4.120 0.012 0.000 0.243 161 V C 2.305 178.434 176.094 0.058 0.000 1.036 161 V CA 1.547 63.878 62.300 0.051 0.000 1.020 161 V CB -0.931 30.916 31.823 0.039 0.000 0.657 161 V HN 0.434 nan 8.190 nan 0.000 0.453 162 A N 0.163 123.031 122.820 0.080 0.000 1.884 162 A HA -0.336 3.992 4.320 0.012 0.000 0.219 162 A C 2.199 179.829 177.584 0.076 0.000 1.197 162 A CA 2.641 54.730 52.037 0.087 0.000 0.637 162 A CB -0.628 18.452 19.000 0.132 0.000 0.827 162 A HN 0.560 nan 8.150 nan 0.000 0.450 163 K N -0.707 119.744 120.400 0.084 0.000 1.980 163 K HA -0.158 4.170 4.320 0.012 0.000 0.229 163 K C 2.127 178.756 176.600 0.049 0.000 1.026 163 K CA 1.695 58.019 56.287 0.061 0.000 1.055 163 K CB -0.634 31.902 32.500 0.059 0.000 0.741 163 K HN 0.339 nan 8.250 nan 0.000 0.448 164 A N 1.048 123.894 122.820 0.044 0.000 1.944 164 A HA -0.271 4.057 4.320 0.012 0.000 0.222 164 A C 2.174 179.781 177.584 0.039 0.000 1.237 164 A CA 2.322 54.381 52.037 0.037 0.000 0.668 164 A CB -1.055 17.965 19.000 0.033 0.000 0.830 164 A HN 0.517 nan 8.150 nan 0.000 0.471 165 L N 0.136 121.384 121.223 0.041 0.000 1.970 165 L HA -0.181 4.167 4.340 0.012 0.000 0.212 165 L C 1.934 178.831 176.870 0.046 0.000 1.071 165 L CA 2.450 57.314 54.840 0.040 0.000 0.751 165 L CB -0.773 41.306 42.059 0.033 0.000 0.889 165 L HN 0.409 nan 8.230 nan 0.000 0.432 166 N N -0.920 117.807 118.700 0.046 0.000 2.453 166 N HA -0.069 4.678 4.740 0.012 0.000 0.183 166 N C 1.221 176.755 175.510 0.040 0.000 1.041 166 N CA 0.871 53.947 53.050 0.044 0.000 0.900 166 N CB -0.146 38.368 38.487 0.045 0.000 0.961 166 N HN 0.252 nan 8.380 nan 0.000 0.443 167 S N -0.316 115.407 115.700 0.039 0.000 2.859 167 S HA 0.284 4.761 4.470 0.012 0.000 0.245 167 S C 1.393 176.014 174.600 0.035 0.000 1.008 167 S CA 0.317 58.537 58.200 0.033 0.000 1.089 167 S CB -0.277 62.941 63.200 0.030 0.000 0.798 167 S HN 0.567 nan 8.310 nan 0.000 0.477 168 G N 1.493 110.318 108.800 0.042 0.000 2.241 168 G HA2 -0.243 3.724 3.960 0.012 0.000 0.244 168 G HA3 -0.243 3.724 3.960 0.012 0.000 0.244 168 G C -0.336 174.604 174.900 0.067 0.000 0.998 168 G CA -0.169 44.959 45.100 0.048 0.000 0.621 168 G HN 0.551 nan 8.290 nan 0.000 0.519 169 D N -0.566 119.874 120.400 0.066 0.000 2.488 169 D HA 0.327 4.974 4.640 0.012 0.000 0.238 169 D C 0.927 177.315 176.300 0.147 0.000 1.138 169 D CA -0.253 53.798 54.000 0.086 0.000 0.873 169 D CB 0.407 41.242 40.800 0.057 0.000 1.183 169 D HN 0.158 nan 8.370 nan 0.000 0.458 170 Y N 1.760 122.060 120.300 -0.001 0.000 2.293 170 Y HA 0.104 4.662 4.550 0.012 0.000 0.291 170 Y C 0.976 176.877 175.900 0.002 0.000 1.137 170 Y CA 1.256 59.356 58.100 0.001 0.000 1.202 170 Y CB 0.055 38.514 38.460 -0.003 0.000 0.990 170 Y HN 0.409 nan 8.280 nan 0.000 0.537 171 G N -1.418 107.392 108.800 0.017 0.000 2.601 171 G HA2 0.504 4.471 3.960 0.012 0.000 0.291 171 G HA3 0.504 4.471 3.960 0.012 0.000 0.291 171 G C -2.216 172.671 174.900 -0.021 0.000 1.456 171 G CA -0.487 44.567 45.100 -0.076 0.000 0.804 171 G HN -0.052 nan 8.290 nan 0.000 0.499 172 V N -0.327 119.570 119.914 -0.029 0.000 2.864 172 V HA 0.768 4.895 4.120 0.012 0.000 0.314 172 V C -0.484 175.601 176.094 -0.014 0.000 1.073 172 V CA -0.767 61.528 62.300 -0.008 0.000 0.956 172 V CB 2.054 33.879 31.823 0.004 0.000 1.023 172 V HN 0.655 nan 8.190 nan 0.000 0.435 173 V N 3.867 123.784 119.914 0.005 0.000 2.447 173 V HA 0.339 4.467 4.120 0.012 0.000 0.292 173 V C -0.438 175.682 176.094 0.044 0.000 1.021 173 V CA -0.520 61.786 62.300 0.009 0.000 0.850 173 V CB 1.998 33.823 31.823 0.004 0.000 1.005 173 V HN 0.613 nan 8.190 nan 0.000 0.426 174 V N 4.561 124.496 119.914 0.035 0.000 2.408 174 V HA 0.487 4.614 4.120 0.012 0.000 0.267 174 V C 0.851 176.984 176.094 0.065 0.000 1.047 174 V CA -0.234 62.103 62.300 0.062 0.000 0.937 174 V CB 1.429 33.293 31.823 0.069 0.000 0.999 174 V HN 0.937 nan 8.190 nan 0.000 0.472 175 A N 5.025 127.879 122.820 0.056 0.000 2.798 175 A HA 0.345 4.673 4.320 0.012 0.000 0.316 175 A C 0.134 177.731 177.584 0.022 0.000 1.506 175 A CA -0.211 51.832 52.037 0.010 0.000 1.162 175 A CB -0.523 18.431 19.000 -0.076 0.000 1.138 175 A HN 0.882 nan 8.150 nan 0.000 0.532 176 H N 1.581 120.637 119.070 -0.023 0.000 2.508 176 H HA 0.579 5.143 4.556 0.012 0.000 0.344 176 H C 0.772 176.103 175.328 0.005 0.000 1.192 176 H CA 0.559 56.617 56.048 0.016 0.000 1.290 176 H CB 1.686 31.467 29.762 0.032 0.000 1.571 176 H HN 0.573 nan 8.280 nan 0.000 0.555 177 G N 0.419 109.326 108.800 0.179 0.000 2.616 177 G HA2 0.129 4.096 3.960 0.012 0.000 0.268 177 G HA3 0.129 4.096 3.960 0.012 0.000 0.268 177 G C 0.557 175.681 174.900 0.373 0.000 1.213 177 G CA -0.013 45.194 45.100 0.177 0.000 0.926 177 G HN 0.657 nan 8.290 nan 0.000 0.523 178 T N -0.114 114.571 114.554 0.219 0.000 2.939 178 T HA -0.015 4.343 4.350 0.012 0.000 0.254 178 T C 1.901 176.802 174.700 0.335 0.000 1.041 178 T CA 1.426 63.702 62.100 0.293 0.000 1.142 178 T CB -0.269 68.754 68.868 0.259 0.000 0.874 178 T HN 0.555 nan 8.240 nan 0.000 0.452 179 D N 0.891 121.424 120.400 0.223 0.000 2.133 179 D HA -0.073 4.575 4.640 0.012 0.000 0.192 179 D C 1.095 177.568 176.300 0.288 0.000 1.001 179 D CA 1.188 55.305 54.000 0.196 0.000 0.844 179 D CB -0.055 40.827 40.800 0.137 0.000 0.944 179 D HN 0.274 nan 8.370 nan 0.000 0.447 183 Y N 1.840 122.102 120.300 -0.062 0.000 2.184 183 Y HA 0.015 4.572 4.550 0.013 0.000 0.290 183 Y C 3.224 178.805 175.900 -0.533 0.000 1.129 183 Y CA 2.206 60.231 58.100 -0.126 0.000 1.144 183 Y CB -0.452 38.120 38.460 0.186 0.000 0.995 183 Y HN 0.174 nan 8.280 nan 0.000 0.513 184 T N 0.111 114.495 114.554 -0.282 0.000 2.635 184 T HA -0.309 4.049 4.350 0.012 0.000 0.267 184 T C 2.205 176.618 174.700 -0.478 0.000 1.040 184 T CA 1.577 63.339 62.100 -0.563 0.000 1.156 184 T CB -0.767 67.999 68.868 -0.171 0.000 0.863 184 T HN 0.467 nan 8.240 nan 0.000 0.430 185 A N 1.542 124.161 122.820 -0.335 0.000 1.884 185 A HA -0.051 4.276 4.320 0.012 0.000 0.219 185 A C 2.661 180.075 177.584 -0.282 0.000 1.197 185 A CA 2.375 54.248 52.037 -0.272 0.000 0.637 185 A CB -1.316 17.544 19.000 -0.233 0.000 0.827 185 A HN 0.557 nan 8.150 nan 0.000 0.450 186 A N -0.429 122.224 122.820 -0.278 0.000 1.908 186 A HA 0.131 4.458 4.320 0.012 0.000 0.218 186 A C 2.508 179.988 177.584 -0.174 0.000 1.181 186 A CA 2.362 54.284 52.037 -0.192 0.000 0.627 186 A CB -1.136 17.805 19.000 -0.098 0.000 0.818 186 A HN 1.156 nan 8.150 nan 0.000 0.445 187 A N 0.197 122.766 122.820 -0.418 0.000 1.829 187 A HA -0.136 4.192 4.320 0.012 0.000 0.216 187 A C 2.135 179.585 177.584 -0.222 0.000 1.207 187 A CA 1.679 53.471 52.037 -0.409 0.000 0.622 187 A CB -1.036 17.435 19.000 -0.882 0.000 0.846 187 A HN 0.506 nan 8.150 nan 0.000 0.447 188 L N -0.184 120.910 121.223 -0.215 0.000 2.034 188 L HA -0.292 4.056 4.340 0.012 0.000 0.217 188 L C 2.852 179.603 176.870 -0.198 0.000 1.077 188 L CA 1.742 56.499 54.840 -0.138 0.000 0.769 188 L CB -0.971 41.022 42.059 -0.110 0.000 0.890 188 L HN 0.412 nan 8.230 nan 0.000 0.435 189 S N -0.508 115.019 115.700 -0.289 0.000 2.378 189 S HA -0.178 4.299 4.470 0.012 0.000 0.229 189 S C 0.857 175.126 174.600 -0.552 0.000 1.052 189 S CA 1.382 59.323 58.200 -0.431 0.000 1.084 189 S CB -0.497 62.346 63.200 -0.595 0.000 0.950 189 S HN 0.140 nan 8.310 nan 0.000 0.440 193 R N 2.557 123.130 120.500 0.121 0.000 2.438 193 R HA 0.205 4.552 4.340 0.012 0.000 0.287 193 R C 0.681 177.043 176.300 0.103 0.000 1.077 193 R CA -0.158 56.032 56.100 0.151 0.000 1.034 193 R CB 0.791 31.233 30.300 0.237 0.000 0.993 193 R HN 0.656 nan 8.270 nan 0.000 0.459 194 N N 2.095 120.846 118.700 0.084 0.000 2.608 194 N HA -0.227 4.520 4.740 0.012 0.000 0.273 194 N C -1.325 174.209 175.510 0.041 0.000 1.133 194 N CA 0.364 53.449 53.050 0.057 0.000 0.726 194 N CB -0.317 38.209 38.487 0.064 0.000 0.890 194 N HN 0.510 nan 8.380 nan 0.000 0.548 195 L N 0.801 122.039 121.223 0.023 0.000 2.322 195 L HA 0.597 4.944 4.340 0.012 0.000 0.279 195 L C 1.521 178.395 176.870 0.006 0.000 1.036 195 L CA 0.110 54.958 54.840 0.012 0.000 0.807 195 L CB 1.429 43.485 42.059 -0.006 0.000 1.226 195 L HN 0.457 nan 8.230 nan 0.000 0.433 196 G N 3.181 111.985 108.800 0.006 0.000 3.274 196 G HA2 0.230 4.197 3.960 0.012 0.000 0.250 196 G HA3 0.230 4.197 3.960 0.012 0.000 0.250 196 G C 0.054 174.946 174.900 -0.012 0.000 1.024 196 G CA -0.120 44.982 45.100 0.003 0.000 0.840 196 G HN 0.452 nan 8.290 nan 0.000 0.522 197 K N 0.141 120.525 120.400 -0.025 0.000 2.482 197 K HA 0.449 4.776 4.320 0.012 0.000 0.257 197 K C -3.088 173.469 176.600 -0.072 0.000 0.969 197 K CA -2.077 54.171 56.287 -0.066 0.000 0.842 197 K CB 2.756 35.219 32.500 -0.062 0.000 1.359 197 K HN -0.221 nan 8.250 nan 0.000 0.441 198 P HA 0.066 nan 4.420 nan 0.000 0.271 198 P C -1.150 176.103 177.300 -0.078 0.000 1.226 198 P CA -0.238 62.804 63.100 -0.097 0.000 0.765 198 P CB 0.572 32.192 31.700 -0.134 0.000 0.835 199 V N 5.261 125.134 119.914 -0.068 0.000 2.444 199 V HA 0.355 4.483 4.120 0.012 0.000 0.294 199 V C -0.090 175.962 176.094 -0.069 0.000 1.022 199 V CA -0.579 61.686 62.300 -0.057 0.000 0.850 199 V CB 2.197 33.988 31.823 -0.053 0.000 0.992 199 V HN 0.177 nan 8.190 nan 0.000 0.426 200 V N 5.784 125.662 119.914 -0.060 0.000 2.380 200 V HA 0.388 4.516 4.120 0.012 0.000 0.286 200 V C -0.411 175.644 176.094 -0.064 0.000 1.015 200 V CA -0.611 61.646 62.300 -0.073 0.000 0.834 200 V CB 1.636 33.415 31.823 -0.074 0.000 1.009 200 V HN 0.542 nan 8.190 nan 0.000 0.428 201 L N 5.794 126.961 121.223 -0.093 0.000 2.367 201 L HA 0.607 4.954 4.340 0.012 0.000 0.275 201 L C -0.026 176.772 176.870 -0.121 0.000 1.129 201 L CA 0.388 55.170 54.840 -0.098 0.000 0.839 201 L CB 1.229 43.184 42.059 -0.173 0.000 1.133 201 L HN 0.424 nan 8.230 nan 0.000 0.453 202 V N 1.900 121.771 119.914 -0.072 0.000 2.932 202 V HA 0.929 5.057 4.120 0.012 0.000 0.307 202 V C 0.147 176.219 176.094 -0.037 0.000 1.147 202 V CA -0.630 61.623 62.300 -0.079 0.000 0.951 202 V CB 2.072 33.867 31.823 -0.047 0.000 1.031 202 V HN 0.937 nan 8.190 nan 0.000 0.426 203 G N 1.387 110.159 108.800 -0.046 0.000 2.645 203 G HA2 0.850 4.817 3.960 0.012 0.000 0.292 203 G HA3 0.850 4.817 3.960 0.012 0.000 0.292 203 G C -1.423 173.486 174.900 0.015 0.000 1.415 203 G CA -0.106 44.993 45.100 -0.001 0.000 0.785 203 G HN 1.166 nan 8.290 nan 0.000 0.483 204 A N -0.672 122.160 122.820 0.019 0.000 2.337 204 A HA 0.676 5.003 4.320 0.012 0.000 0.329 204 A C 0.557 178.154 177.584 0.021 0.000 1.146 204 A CA -0.435 51.612 52.037 0.017 0.000 0.800 204 A CB 1.969 20.969 19.000 -0.001 0.000 1.220 204 A HN 0.544 nan 8.150 nan 0.000 0.472 205 Q N 0.139 119.947 119.800 0.013 0.000 2.250 205 Q HA 0.159 4.506 4.340 0.012 0.000 0.200 205 Q C 0.479 176.463 176.000 -0.025 0.000 0.941 205 Q CA 1.271 57.079 55.803 0.008 0.000 0.872 205 Q CB 0.164 28.899 28.738 -0.004 0.000 0.965 205 Q HN 0.665 nan 8.270 nan 0.000 0.480 206 R N 0.140 120.617 120.500 -0.039 0.000 2.393 206 R HA 0.368 4.715 4.340 0.012 0.000 0.310 206 R C -0.791 175.486 176.300 -0.037 0.000 0.968 206 R CA -0.156 55.919 56.100 -0.043 0.000 0.867 206 R CB 1.314 31.584 30.300 -0.051 0.000 1.124 206 R HN 0.190 nan 8.270 nan 0.000 0.450 207 S N 1.776 117.450 115.700 -0.043 0.000 2.558 207 S HA -0.044 4.433 4.470 0.012 0.000 0.288 207 S C 0.760 175.340 174.600 -0.033 0.000 1.318 207 S CA -0.128 58.044 58.200 -0.047 0.000 1.056 207 S CB 1.153 64.319 63.200 -0.057 0.000 0.853 207 S HN 0.636 nan 8.310 nan 0.000 0.505 208 S N 1.947 117.631 115.700 -0.028 0.000 2.441 208 S HA -0.181 4.296 4.470 0.012 0.000 0.242 208 S C 1.639 176.232 174.600 -0.011 0.000 1.018 208 S CA 1.560 59.753 58.200 -0.011 0.000 0.988 208 S CB -0.596 62.601 63.200 -0.005 0.000 0.778 208 S HN 0.965 nan 8.310 nan 0.000 0.498 209 D N 1.728 122.111 120.400 -0.028 0.000 2.234 209 D HA -0.121 4.527 4.640 0.012 0.000 0.205 209 D C 0.657 176.944 176.300 -0.022 0.000 0.962 209 D CA 0.185 54.164 54.000 -0.034 0.000 0.855 209 D CB -0.287 40.471 40.800 -0.069 0.000 0.951 209 D HN 0.455 nan 8.370 nan 0.000 0.500 210 R N 1.437 121.924 120.500 -0.021 0.000 2.401 210 R HA 0.250 4.598 4.340 0.012 0.000 0.299 210 R C -2.043 174.258 176.300 0.003 0.000 1.064 210 R CA -1.370 54.723 56.100 -0.012 0.000 1.000 210 R CB 0.030 30.318 30.300 -0.019 0.000 0.973 210 R HN -0.132 nan 8.270 nan 0.000 0.438 211 P HA -0.227 nan 4.420 nan 0.000 0.219 211 P C 0.700 178.010 177.300 0.017 0.000 1.144 211 P CA 1.542 64.656 63.100 0.023 0.000 0.806 211 P CB 0.168 31.884 31.700 0.027 0.000 0.771 212 S N -3.352 112.352 115.700 0.006 0.000 2.597 212 S HA 0.161 4.639 4.470 0.012 0.000 0.224 212 S C 0.850 175.445 174.600 -0.009 0.000 0.955 212 S CA -0.457 57.743 58.200 -0.000 0.000 0.933 212 S CB -0.683 62.511 63.200 -0.011 0.000 0.788 212 S HN -0.038 nan 8.310 nan 0.000 0.488 213 S N 2.757 118.455 115.700 -0.003 0.000 2.563 213 S HA 0.044 4.521 4.470 0.012 0.000 0.284 213 S C 0.966 175.568 174.600 0.005 0.000 1.331 213 S CA 0.036 58.231 58.200 -0.009 0.000 1.047 213 S CB 0.305 63.505 63.200 -0.001 0.000 0.859 213 S HN 0.619 nan 8.310 nan 0.000 0.514 214 D N 3.232 123.622 120.400 -0.017 0.000 2.339 214 D HA 0.122 4.769 4.640 0.012 0.000 0.217 214 D C 1.567 177.919 176.300 0.087 0.000 1.050 214 D CA 0.540 54.558 54.000 0.030 0.000 0.856 214 D CB -0.372 40.322 40.800 -0.176 0.000 0.922 214 D HN 0.450 nan 8.370 nan 0.000 0.518 215 A N 1.517 124.364 122.820 0.044 0.000 1.851 215 A HA 0.139 4.466 4.320 0.012 0.000 0.216 215 A C 1.767 179.384 177.584 0.054 0.000 1.195 215 A CA 1.469 53.531 52.037 0.043 0.000 0.622 215 A CB -1.071 17.945 19.000 0.027 0.000 0.831 215 A HN 0.444 nan 8.150 nan 0.000 0.444 219 L N 2.235 123.463 121.223 0.009 0.000 1.976 219 L HA -0.038 4.309 4.340 0.012 0.000 0.209 219 L C 2.087 178.950 176.870 -0.011 0.000 1.071 219 L CA 1.611 56.455 54.840 0.007 0.000 0.746 219 L CB -0.351 41.726 42.059 0.030 0.000 0.890 219 L HN 0.202 nan 8.230 nan 0.000 0.432 220 I N -0.653 119.915 120.570 -0.003 0.000 2.068 220 I HA -0.464 3.713 4.170 0.012 0.000 0.238 220 I C 2.742 178.843 176.117 -0.026 0.000 1.046 220 I CA 1.864 63.159 61.300 -0.008 0.000 1.306 220 I CB -0.629 37.376 38.000 0.007 0.000 1.023 220 I HN 0.444 nan 8.210 nan 0.000 0.399 221 C N 0.708 119.983 119.300 -0.042 0.000 2.401 221 C HA -0.203 4.265 4.460 0.012 0.000 0.276 221 C C 3.354 178.300 174.990 -0.074 0.000 1.233 221 C CA 1.559 60.536 59.018 -0.067 0.000 1.753 221 C CB -1.343 26.331 27.740 -0.111 0.000 2.029 221 C HN 0.726 nan 8.230 nan 0.000 0.478 222 S N 0.738 116.399 115.700 -0.065 0.000 2.368 222 S HA -0.134 4.344 4.470 0.012 0.000 0.225 222 S C 1.705 176.269 174.600 -0.060 0.000 1.030 222 S CA 1.902 60.061 58.200 -0.068 0.000 0.999 222 S CB -0.818 62.349 63.200 -0.054 0.000 0.844 222 S HN 0.414 nan 8.310 nan 0.000 0.459 223 V N 2.617 122.502 119.914 -0.048 0.000 2.295 223 V HA -0.079 4.048 4.120 0.012 0.000 0.246 223 V C 1.955 178.026 176.094 -0.037 0.000 1.049 223 V CA 1.304 63.576 62.300 -0.047 0.000 1.024 223 V CB -0.876 30.912 31.823 -0.059 0.000 0.648 223 V HN 0.432 nan 8.190 nan 0.000 0.447 227 T N 1.382 115.875 114.554 -0.101 0.000 3.129 227 T HA 0.243 4.600 4.350 0.012 0.000 0.251 227 T C 0.944 175.590 174.700 -0.090 0.000 1.117 227 T CA 1.100 63.160 62.100 -0.066 0.000 1.034 227 T CB -0.183 68.739 68.868 0.089 0.000 0.968 227 T HN 0.415 nan 8.240 nan 0.000 0.526 228 S N 1.561 117.200 115.700 -0.101 0.000 2.652 228 S HA 0.125 4.602 4.470 0.012 0.000 0.267 228 S C 1.282 175.864 174.600 -0.031 0.000 1.201 228 S CA -0.685 57.503 58.200 -0.020 0.000 0.996 228 S CB 0.647 63.851 63.200 0.007 0.000 1.054 228 S HN 0.617 nan 8.310 nan 0.000 0.561 229 E N -0.432 119.819 120.200 0.085 0.000 2.419 229 E HA 0.187 4.544 4.350 0.012 0.000 0.190 229 E C -0.826 175.872 176.600 0.163 0.000 1.040 229 E CA -0.085 56.375 56.400 0.099 0.000 0.900 229 E CB 0.028 29.804 29.700 0.127 0.000 1.054 229 E HN 0.129 nan 8.360 nan 0.000 0.462 230 V N 2.039 122.025 119.914 0.120 0.000 2.348 230 V HA 0.361 4.488 4.120 0.012 0.000 0.270 230 V C 0.396 176.526 176.094 0.061 0.000 1.037 230 V CA -0.360 62.028 62.300 0.146 0.000 0.872 230 V CB 1.007 32.847 31.823 0.028 0.000 1.002 230 V HN 0.380 nan 8.190 nan 0.000 0.464 231 A N 5.813 128.683 122.820 0.084 0.000 3.126 231 A HA 0.599 4.926 4.320 0.012 0.000 0.268 231 A C 0.428 178.016 177.584 0.006 0.000 1.605 231 A CA -0.310 51.740 52.037 0.021 0.000 1.305 231 A CB -0.408 18.601 19.000 0.016 0.000 1.160 231 A HN 0.957 nan 8.150 nan 0.000 0.609 232 E N -0.854 119.338 120.200 -0.014 0.000 2.429 232 E HA 0.543 4.900 4.350 0.012 0.000 0.280 232 E C -1.019 175.539 176.600 -0.069 0.000 1.068 232 E CA -1.094 55.281 56.400 -0.042 0.000 0.837 232 E CB 0.808 30.488 29.700 -0.032 0.000 1.357 232 E HN -0.004 nan 8.360 nan 0.000 0.455 239 G N 0.352 109.018 108.800 -0.225 0.000 2.608 239 G HA2 0.131 4.098 3.960 0.012 0.000 0.210 239 G HA3 0.131 4.098 3.960 0.012 0.000 0.210 239 G C 0.104 174.889 174.900 -0.191 0.000 1.139 239 G CA 0.220 45.212 45.100 -0.181 0.000 0.812 239 G HN 0.487 nan 8.290 nan 0.000 0.529 240 E N -1.529 118.476 120.200 -0.325 0.000 2.538 240 E HA 0.391 4.749 4.350 0.012 0.000 0.232 240 E C 0.600 177.138 176.600 -0.104 0.000 0.830 240 E CA -0.448 55.835 56.400 -0.196 0.000 0.916 240 E CB 0.898 30.448 29.700 -0.250 0.000 1.567 240 E HN -0.090 nan 8.360 nan 0.000 0.389 241 T N -1.092 113.405 114.554 -0.094 0.000 3.044 241 T HA 0.175 4.532 4.350 0.012 0.000 0.255 241 T C 0.659 175.331 174.700 -0.046 0.000 1.073 241 T CA 0.639 62.685 62.100 -0.091 0.000 1.125 241 T CB -0.233 68.576 68.868 -0.098 0.000 0.908 241 T HN 0.417 nan 8.240 nan 0.000 0.480 242 G N 0.535 109.322 108.800 -0.023 0.000 2.528 242 G HA2 0.392 4.360 3.960 0.012 0.000 0.289 242 G HA3 0.392 4.360 3.960 0.012 0.000 0.289 242 G C -1.068 173.876 174.900 0.074 0.000 1.192 242 G CA -0.586 44.522 45.100 0.014 0.000 0.921 242 G HN 0.223 nan 8.290 nan 0.000 0.512 243 D N 0.488 120.939 120.400 0.086 0.000 2.367 243 D HA 0.294 4.942 4.640 0.012 0.000 0.255 243 D C 0.818 177.101 176.300 -0.027 0.000 1.300 243 D CA 0.328 54.366 54.000 0.064 0.000 0.959 243 D CB 1.118 41.969 40.800 0.085 0.000 1.064 243 D HN 0.226 nan 8.370 nan 0.000 0.509 244 T N 1.059 115.506 114.554 -0.178 0.000 3.413 244 T HA 0.151 4.509 4.350 0.012 0.000 0.187 244 T C -0.480 174.046 174.700 -0.290 0.000 0.961 244 T CA -0.003 62.022 62.100 -0.125 0.000 1.085 244 T CB 0.214 68.955 68.868 -0.212 0.000 1.345 244 T HN 0.401 nan 8.240 nan 0.000 0.326 245 Y N -0.412 119.518 120.300 -0.618 0.000 2.588 245 Y HA 0.810 5.362 4.550 0.004 0.000 0.343 245 Y C -0.877 174.639 175.900 -0.640 0.000 1.065 245 Y CA -2.095 55.442 58.100 -0.938 0.000 1.038 245 Y CB 0.469 37.798 38.460 -1.885 0.000 1.297 245 Y HN 0.272 nan 8.280 nan 0.000 0.467 246 C N 1.946 121.035 119.300 -0.352 0.000 2.325 246 C HA 0.754 5.221 4.460 0.012 0.000 0.370 246 C C -0.374 174.537 174.990 -0.132 0.000 1.217 246 C CA -0.469 58.397 59.018 -0.254 0.000 2.254 246 C CB 1.226 28.829 27.740 -0.228 0.000 2.282 246 C HN 0.789 nan 8.230 nan 0.000 0.564 247 L N 1.433 122.557 121.223 -0.164 0.000 2.362 247 L HA 0.682 5.030 4.340 0.012 0.000 0.271 247 L C -0.052 176.515 176.870 -0.504 0.000 1.002 247 L CA -0.019 54.634 54.840 -0.311 0.000 0.818 247 L CB 1.559 43.439 42.059 -0.298 0.000 1.298 247 L HN 0.786 nan 8.230 nan 0.000 0.420 248 A N 3.101 125.612 122.820 -0.515 0.000 2.277 248 A HA 0.557 4.885 4.320 0.012 0.000 0.318 248 A C -0.820 176.493 177.584 -0.452 0.000 1.339 248 A CA -0.533 51.255 52.037 -0.414 0.000 0.875 248 A CB -0.197 18.615 19.000 -0.313 0.000 1.158 248 A HN 0.707 nan 8.150 nan 0.000 0.514 249 H N 1.259 120.265 119.070 -0.106 0.000 2.483 249 H HA 0.290 4.851 4.556 0.008 0.000 0.338 249 H C 0.184 175.452 175.328 -0.099 0.000 1.152 249 H CA -0.534 55.464 56.048 -0.083 0.000 1.264 249 H CB 1.327 31.054 29.762 -0.058 0.000 1.510 249 H HN 0.758 nan 8.280 nan 0.000 0.530 250 R N 1.185 121.703 120.500 0.030 0.000 2.351 250 R HA 0.069 4.417 4.340 0.012 0.000 0.318 250 R C 1.006 177.272 176.300 -0.057 0.000 1.055 250 R CA -0.092 55.988 56.100 -0.032 0.000 0.968 250 R CB 0.062 30.343 30.300 -0.032 0.000 0.974 250 R HN 0.921 nan 8.270 nan 0.000 0.439 251 G N 2.746 111.485 108.800 -0.102 0.000 2.726 251 G HA2 -0.250 3.718 3.960 0.012 0.000 0.207 251 G HA3 -0.250 3.718 3.960 0.012 0.000 0.207 251 G C 0.701 175.497 174.900 -0.173 0.000 1.157 251 G CA 1.116 46.129 45.100 -0.145 0.000 0.787 251 G HN 0.785 nan 8.290 nan 0.000 0.539 252 T N -4.276 110.187 114.554 -0.152 0.000 3.058 252 T HA 0.337 4.694 4.350 0.012 0.000 0.278 252 T C 0.895 175.540 174.700 -0.092 0.000 0.974 252 T CA -0.375 61.641 62.100 -0.140 0.000 0.893 252 T CB 0.545 69.296 68.868 -0.196 0.000 1.138 252 T HN 0.074 nan 8.240 nan 0.000 0.529 253 K N 1.762 122.111 120.400 -0.085 0.000 2.860 253 K HA 0.416 4.743 4.320 0.012 0.000 0.204 253 K C -0.696 175.849 176.600 -0.091 0.000 1.127 253 K CA -0.124 56.117 56.287 -0.077 0.000 1.050 253 K CB 1.747 34.221 32.500 -0.043 0.000 0.745 253 K HN 0.291 nan 8.250 nan 0.000 0.459 254 V N 0.544 120.392 119.914 -0.109 0.000 2.555 254 V HA 0.559 4.686 4.120 0.012 0.000 0.302 254 V C -0.098 175.926 176.094 -0.116 0.000 1.038 254 V CA -1.017 61.206 62.300 -0.127 0.000 0.887 254 V CB 2.538 34.301 31.823 -0.101 0.000 0.991 254 V HN 0.207 nan 8.190 nan 0.000 0.434 255 R N 2.086 122.510 120.500 -0.127 0.000 2.740 255 R HA 0.527 4.875 4.340 0.012 0.000 0.273 255 R C -0.729 175.432 176.300 -0.233 0.000 0.998 255 R CA -0.790 55.214 56.100 -0.161 0.000 0.900 255 R CB 2.562 32.740 30.300 -0.204 0.000 1.223 255 R HN 0.822 nan 8.270 nan 0.000 0.466 259 T N 1.634 115.900 114.554 -0.479 0.000 2.849 259 T HA -0.109 4.249 4.350 0.012 0.000 0.270 259 T C 1.292 175.936 174.700 -0.095 0.000 1.066 259 T CA 2.196 64.134 62.100 -0.271 0.000 1.130 259 T CB -0.129 68.552 68.868 -0.312 0.000 0.864 259 T HN 0.620 nan 8.240 nan 0.000 0.481 260 S N -1.705 114.053 115.700 0.097 0.000 2.615 260 S HA 0.290 4.767 4.470 0.012 0.000 0.277 260 S C 0.438 175.109 174.600 0.118 0.000 1.068 260 S CA -0.670 57.593 58.200 0.104 0.000 1.315 260 S CB 0.524 63.758 63.200 0.056 0.000 1.193 260 S HN 0.159 nan 8.310 nan 0.000 0.656 261 R N 1.454 122.085 120.500 0.218 0.000 2.707 261 R HA 0.384 4.732 4.340 0.012 0.000 0.270 261 R C 0.943 177.192 176.300 -0.085 0.000 1.083 261 R CA -0.228 55.815 56.100 -0.094 0.000 1.182 261 R CB 0.405 30.427 30.300 -0.463 0.000 1.084 261 R HN 0.311 nan 8.270 nan 0.000 0.528 262 R N 0.664 121.079 120.500 -0.142 0.000 2.153 262 R HA -0.062 4.285 4.340 0.012 0.000 0.218 262 R C 0.958 177.238 176.300 -0.033 0.000 1.072 262 R CA 1.185 57.206 56.100 -0.132 0.000 0.990 262 R CB -0.004 30.065 30.300 -0.385 0.000 0.889 262 R HN 0.596 nan 8.270 nan 0.000 0.452 263 D N 1.252 121.599 120.400 -0.088 0.000 2.378 263 D HA -0.065 4.583 4.640 0.012 0.000 0.222 263 D C 1.652 177.927 176.300 -0.042 0.000 0.980 263 D CA 0.858 54.825 54.000 -0.056 0.000 0.907 263 D CB -0.066 40.662 40.800 -0.120 0.000 0.899 263 D HN 0.221 nan 8.370 nan 0.000 0.527 264 A N 0.583 123.361 122.820 -0.071 0.000 1.944 264 A HA -0.248 4.079 4.320 0.012 0.000 0.222 264 A C 0.712 178.100 177.584 -0.327 0.000 1.237 264 A CA 1.174 53.105 52.037 -0.177 0.000 0.668 264 A CB -0.908 17.938 19.000 -0.256 0.000 0.830 264 A HN 0.236 nan 8.150 nan 0.000 0.471 265 F N 0.232 120.135 119.950 -0.079 0.000 2.420 265 F HA 0.478 5.010 4.527 0.009 0.000 0.352 265 F C 0.922 176.522 175.800 -0.334 0.000 1.108 265 F CA -0.247 57.629 58.000 -0.208 0.000 1.162 265 F CB 0.876 39.742 39.000 -0.223 0.000 1.118 265 F HN 0.079 nan 8.300 nan 0.000 0.510 266 R N 1.443 121.803 120.500 -0.233 0.000 2.854 266 R HA 0.519 4.866 4.340 0.012 0.000 0.271 266 R C -0.906 175.251 176.300 -0.237 0.000 0.994 266 R CA -1.046 54.943 56.100 -0.185 0.000 0.945 266 R CB 1.977 32.265 30.300 -0.020 0.000 1.194 266 R HN 0.455 nan 8.270 nan 0.000 0.476 267 S N 1.231 116.930 115.700 -0.001 0.000 2.525 267 S HA 0.514 4.991 4.470 0.012 0.000 0.278 267 S C 0.142 174.743 174.600 0.002 0.000 1.234 267 S CA -0.503 57.728 58.200 0.051 0.000 1.058 267 S CB 0.667 63.987 63.200 0.200 0.000 0.983 267 S HN 0.313 nan 8.310 nan 0.000 0.495 268 I N 2.872 123.388 120.570 -0.090 0.000 2.436 268 I HA 0.355 4.533 4.170 0.012 0.000 0.289 268 I C 0.375 176.445 176.117 -0.078 0.000 1.010 268 I CA -0.252 60.924 61.300 -0.206 0.000 1.098 268 I CB 1.538 39.251 38.000 -0.478 0.000 1.266 268 I HN 0.687 nan 8.210 nan 0.000 0.434 269 N N 1.988 120.715 118.700 0.045 0.000 2.900 269 N HA -0.240 4.507 4.740 0.012 0.000 0.240 269 N C -0.794 174.756 175.510 0.065 0.000 0.953 269 N CA 1.621 54.718 53.050 0.078 0.000 0.950 269 N CB -0.494 38.004 38.487 0.019 0.000 1.102 269 N HN 0.770 nan 8.380 nan 0.000 0.593 270 D N -1.805 118.631 120.400 0.060 0.000 2.609 270 D HA 0.470 5.117 4.640 0.012 0.000 0.239 270 D C -1.147 175.195 176.300 0.069 0.000 1.229 270 D CA -0.520 53.511 54.000 0.051 0.000 0.808 270 D CB 1.802 42.613 40.800 0.019 0.000 1.448 270 D HN -0.070 nan 8.370 nan 0.000 0.433 271 V N 2.424 122.378 119.914 0.066 0.000 2.834 271 V HA 0.476 4.603 4.120 0.012 0.000 0.301 271 V C -1.940 174.187 176.094 0.055 0.000 1.066 271 V CA -1.462 60.880 62.300 0.069 0.000 1.052 271 V CB 1.383 33.246 31.823 0.066 0.000 1.021 271 V HN 0.584 nan 8.190 nan 0.000 0.480 272 P HA 0.250 nan 4.420 nan 0.000 0.273 272 P C 0.807 178.074 177.300 -0.055 0.000 1.250 272 P CA 0.012 63.102 63.100 -0.017 0.000 0.793 272 P CB 0.647 32.288 31.700 -0.098 0.000 1.011 273 I N -0.493 120.007 120.570 -0.116 0.000 2.277 273 I HA 0.017 4.194 4.170 0.012 0.000 0.243 273 I C 0.988 176.979 176.117 -0.211 0.000 1.094 273 I CA 1.354 62.584 61.300 -0.116 0.000 1.393 273 I CB -0.068 37.841 38.000 -0.152 0.000 1.078 273 I HN 0.373 nan 8.210 nan 0.000 0.417 274 A N -0.341 122.279 122.820 -0.334 0.000 2.540 274 A HA 0.528 4.855 4.320 0.012 0.000 0.291 274 A C -1.271 176.073 177.584 -0.400 0.000 1.083 274 A CA -0.749 51.023 52.037 -0.442 0.000 0.650 274 A CB 1.011 19.472 19.000 -0.898 0.000 1.292 274 A HN -0.066 nan 8.150 nan 0.000 0.435 275 K N 0.626 120.791 120.400 -0.391 0.000 2.182 275 K HA 0.703 5.031 4.320 0.012 0.000 0.262 275 K C -1.047 175.335 176.600 -0.363 0.000 0.957 275 K CA -0.285 55.749 56.287 -0.421 0.000 0.842 275 K CB 1.538 33.699 32.500 -0.566 0.000 1.099 275 K HN 0.603 nan 8.250 nan 0.000 0.438 276 I N -1.085 119.252 120.570 -0.388 0.000 2.689 276 I HA 0.576 4.753 4.170 0.012 0.000 0.299 276 I C -1.218 174.696 176.117 -0.338 0.000 1.059 276 I CA -1.156 60.012 61.300 -0.220 0.000 1.055 276 I CB 1.330 39.227 38.000 -0.172 0.000 1.243 276 I HN 0.440 nan 8.210 nan 0.000 0.425 277 W N 3.558 124.827 121.300 -0.052 0.000 2.689 277 W HA 0.538 5.198 4.660 0.000 0.000 0.340 277 W C -2.119 174.377 176.519 -0.039 0.000 1.060 277 W CA -1.858 55.474 57.345 -0.021 0.000 1.218 277 W CB 0.619 30.074 29.460 -0.010 0.000 1.410 277 W HN 0.273 nan 8.180 nan 0.000 0.528 278 P HA -0.255 nan 4.420 nan 0.000 0.217 278 P C 1.415 178.775 177.300 0.100 0.000 1.148 278 P CA 1.860 65.004 63.100 0.074 0.000 0.828 278 P CB 0.306 32.034 31.700 0.046 0.000 0.783 279 N N -0.952 117.837 118.700 0.149 0.000 2.149 279 N HA -0.130 4.618 4.740 0.012 0.000 0.188 279 N C 1.390 176.946 175.510 0.075 0.000 1.019 279 N CA 2.496 55.606 53.050 0.100 0.000 0.857 279 N CB -0.563 37.976 38.487 0.086 0.000 0.997 279 N HN 0.208 nan 8.380 nan 0.000 0.426 280 G N -1.266 107.600 108.800 0.111 0.000 2.797 280 G HA2 -0.190 3.777 3.960 0.012 0.000 0.195 280 G HA3 -0.190 3.777 3.960 0.012 0.000 0.195 280 G C -0.498 174.451 174.900 0.080 0.000 1.026 280 G CA -0.008 45.137 45.100 0.075 0.000 0.759 280 G HN 0.477 nan 8.290 nan 0.000 0.475 281 E N 0.676 120.909 120.200 0.055 0.000 2.418 281 E HA 0.569 4.926 4.350 0.012 0.000 0.261 281 E C -0.011 176.707 176.600 0.196 0.000 1.070 281 E CA 0.502 56.908 56.400 0.009 0.000 0.931 281 E CB 1.775 31.315 29.700 -0.267 0.000 0.954 281 E HN 0.509 nan 8.360 nan 0.000 0.439 282 I N 0.103 120.740 120.570 0.112 0.000 3.174 282 I HA 0.341 4.519 4.170 0.012 0.000 0.313 282 I C -1.431 174.703 176.117 0.028 0.000 1.155 282 I CA -0.724 60.609 61.300 0.055 0.000 0.977 282 I CB 2.100 40.050 38.000 -0.084 0.000 1.248 282 I HN 0.640 nan 8.210 nan 0.000 0.453 283 E N 4.508 124.636 120.200 -0.119 0.000 2.646 283 E HA 0.242 4.599 4.350 0.012 0.000 0.336 283 E C -1.761 174.736 176.600 -0.172 0.000 1.027 283 E CA -0.520 55.850 56.400 -0.050 0.000 0.765 283 E CB 0.634 30.351 29.700 0.027 0.000 1.545 283 E HN 0.407 nan 8.360 nan 0.000 0.382 284 F N 2.709 122.630 119.950 -0.049 0.000 2.553 284 F HA 0.059 4.596 4.527 0.016 0.000 0.356 284 F C 1.356 177.135 175.800 -0.035 0.000 1.142 284 F CA 0.394 58.345 58.000 -0.081 0.000 1.322 284 F CB 0.604 39.572 39.000 -0.054 0.000 1.126 284 F HN 0.529 nan 8.300 nan 0.000 0.599 285 L N 2.056 123.330 121.223 0.086 0.000 2.766 285 L HA 0.321 4.668 4.340 0.012 0.000 0.242 285 L C 0.361 177.298 176.870 0.111 0.000 1.136 285 L CA -0.066 54.813 54.840 0.064 0.000 0.933 285 L CB -0.010 42.046 42.059 -0.004 0.000 1.241 285 L HN 0.527 nan 8.230 nan 0.000 0.522 286 R N 0.226 120.838 120.500 0.187 0.000 2.707 286 R HA 0.339 4.686 4.340 0.012 0.000 0.272 286 R C -0.463 176.022 176.300 0.309 0.000 1.011 286 R CA -0.540 55.680 56.100 0.200 0.000 0.893 286 R CB 1.801 32.205 30.300 0.173 0.000 1.233 286 R HN -0.117 nan 8.270 nan 0.000 0.464 287 K N 0.393 120.911 120.400 0.196 0.000 2.335 287 K HA 0.040 4.368 4.320 0.012 0.000 0.195 287 K C -0.177 176.394 176.600 -0.047 0.000 1.058 287 K CA 0.459 56.810 56.287 0.107 0.000 0.988 287 K CB 0.354 32.861 32.500 0.010 0.000 0.880 287 K HN 0.573 nan 8.250 nan 0.000 0.513 288 D N 1.674 122.090 120.400 0.027 0.000 2.619 288 D HA -0.021 4.626 4.640 0.012 0.000 0.224 288 D C -0.681 175.637 176.300 0.029 0.000 1.133 288 D CA -0.231 53.738 54.000 -0.050 0.000 1.017 288 D CB -0.573 40.211 40.800 -0.027 0.000 1.077 288 D HN 0.158 nan 8.370 nan 0.000 0.503 289 Y N -1.690 118.592 120.300 -0.030 0.000 2.499 289 Y HA 0.511 5.070 4.550 0.014 0.000 0.347 289 Y C 0.303 176.181 175.900 -0.036 0.000 0.987 289 Y CA -1.742 56.348 58.100 -0.017 0.000 1.044 289 Y CB 1.076 39.555 38.460 0.032 0.000 1.245 289 Y HN -0.122 nan 8.280 nan 0.000 0.461 290 R N 3.433 123.991 120.500 0.097 0.000 2.522 290 R HA 0.120 4.468 4.340 0.012 0.000 0.284 290 R C -0.506 175.833 176.300 0.066 0.000 1.032 290 R CA -0.119 55.992 56.100 0.018 0.000 1.049 290 R CB 0.507 30.818 30.300 0.019 0.000 0.956 290 R HN 0.713 nan 8.270 nan 0.000 0.422 291 K N 3.219 123.600 120.400 -0.032 0.000 2.132 291 K HA 0.274 4.601 4.320 0.012 0.000 0.241 291 K C 0.122 176.729 176.600 0.012 0.000 1.000 291 K CA -0.853 55.430 56.287 -0.007 0.000 0.911 291 K CB 0.625 33.067 32.500 -0.096 0.000 1.093 291 K HN 0.462 nan 8.250 nan 0.000 0.460 292 R N 1.072 121.585 120.500 0.022 0.000 2.640 292 R HA 0.019 4.367 4.340 0.012 0.000 0.270 292 R C 0.607 176.914 176.300 0.012 0.000 1.024 292 R CA 0.501 56.608 56.100 0.013 0.000 1.085 292 R CB 0.220 30.537 30.300 0.027 0.000 0.963 292 R HN 0.945 nan 8.270 nan 0.000 0.426 293 S N 0.046 115.756 115.700 0.016 0.000 2.790 293 S HA 0.305 4.783 4.470 0.012 0.000 0.292 293 S C -0.396 174.222 174.600 0.030 0.000 1.197 293 S CA -0.815 57.395 58.200 0.018 0.000 0.851 293 S CB 1.684 64.889 63.200 0.008 0.000 1.217 293 S HN 0.516 nan 8.310 nan 0.000 0.526 294 D N 0.341 120.758 120.400 0.027 0.000 2.433 294 D HA 0.187 4.834 4.640 0.012 0.000 0.211 294 D C -0.453 175.865 176.300 0.030 0.000 1.114 294 D CA 0.019 54.039 54.000 0.033 0.000 0.837 294 D CB 0.277 41.096 40.800 0.031 0.000 0.984 294 D HN 0.486 nan 8.370 nan 0.000 0.505 295 E N 1.794 122.009 120.200 0.025 0.000 2.481 295 E HA -0.012 4.345 4.350 0.012 0.000 0.263 295 E C 0.386 177.005 176.600 0.031 0.000 0.992 295 E CA 0.636 57.051 56.400 0.026 0.000 0.938 295 E CB 1.005 30.719 29.700 0.023 0.000 0.933 295 E HN 0.232 nan 8.360 nan 0.000 0.453 296 E N 1.313 121.534 120.200 0.035 0.000 2.229 296 E HA 0.159 4.516 4.350 0.012 0.000 0.283 296 E C -0.384 176.244 176.600 0.047 0.000 1.030 296 E CA -0.472 55.952 56.400 0.040 0.000 0.836 296 E CB 1.267 30.991 29.700 0.040 0.000 1.068 296 E HN 0.163 nan 8.360 nan 0.000 0.401 297 V N 3.701 123.644 119.914 0.049 0.000 2.585 297 V HA -0.043 4.085 4.120 0.012 0.000 0.296 297 V C 0.340 176.480 176.094 0.075 0.000 1.035 297 V CA 0.558 62.892 62.300 0.057 0.000 1.084 297 V CB 0.209 32.063 31.823 0.051 0.000 0.953 297 V HN 0.656 nan 8.190 nan 0.000 0.483 298 E N 3.310 123.563 120.200 0.090 0.000 2.145 298 E HA 0.390 4.747 4.350 0.012 0.000 0.262 298 E C -0.913 175.772 176.600 0.142 0.000 0.883 298 E CA -0.602 55.865 56.400 0.111 0.000 0.748 298 E CB 2.044 31.807 29.700 0.106 0.000 1.140 298 E HN 0.522 nan 8.360 nan 0.000 0.417 299 V N 3.006 123.018 119.914 0.163 0.000 2.655 299 V HA -0.018 4.110 4.120 0.012 0.000 0.300 299 V C 0.199 176.422 176.094 0.215 0.000 1.044 299 V CA 0.350 62.759 62.300 0.182 0.000 1.095 299 V CB 0.901 32.864 31.823 0.233 0.000 0.952 299 V HN 0.659 nan 8.190 nan 0.000 0.485 300 D N 3.039 123.596 120.400 0.261 0.000 2.438 300 D HA 0.258 4.905 4.640 0.012 0.000 0.257 300 D C 0.436 176.956 176.300 0.367 0.000 1.148 300 D CA -0.436 53.761 54.000 0.330 0.000 0.902 300 D CB 1.256 42.362 40.800 0.510 0.000 1.062 300 D HN 0.553 nan 8.370 nan 0.000 0.518 301 D N 1.834 122.374 120.400 0.233 0.000 2.088 301 D HA -0.136 4.512 4.640 0.012 0.000 0.191 301 D C 0.231 176.658 176.300 0.212 0.000 0.992 301 D CA 1.066 55.187 54.000 0.201 0.000 0.831 301 D CB -0.150 40.754 40.800 0.172 0.000 0.973 301 D HN 0.376 nan 8.370 nan 0.000 0.447 302 K N 0.879 121.336 120.400 0.095 0.000 2.345 302 K HA -0.110 4.217 4.320 0.012 0.000 0.243 302 K C -0.251 176.422 176.600 0.122 0.000 1.157 302 K CA 0.492 56.797 56.287 0.031 0.000 1.198 302 K CB -0.985 31.398 32.500 -0.195 0.000 0.724 302 K HN 0.426 nan 8.250 nan 0.000 0.514 303 I N -0.854 119.778 120.570 0.104 0.000 2.651 303 I HA 0.196 4.373 4.170 0.012 0.000 0.287 303 I C -0.936 175.209 176.117 0.048 0.000 1.244 303 I CA -1.058 60.312 61.300 0.117 0.000 1.061 303 I CB 2.030 40.145 38.000 0.192 0.000 1.286 303 I HN 0.225 nan 8.210 nan 0.000 0.434 304 E N 6.076 126.291 120.200 0.025 0.000 1.996 304 E HA 0.138 4.496 4.350 0.012 0.000 0.280 304 E C 0.532 177.130 176.600 -0.005 0.000 1.092 304 E CA -0.194 56.206 56.400 -0.001 0.000 0.862 304 E CB 0.791 30.489 29.700 -0.004 0.000 1.066 304 E HN 0.730 nan 8.360 nan 0.000 0.396 305 E N 3.600 123.786 120.200 -0.023 0.000 2.463 305 E HA -0.006 4.352 4.350 0.012 0.000 0.191 305 E C 0.368 176.956 176.600 -0.019 0.000 1.083 305 E CA -0.143 56.241 56.400 -0.028 0.000 0.872 305 E CB 0.125 29.789 29.700 -0.060 0.000 0.966 305 E HN 0.109 nan 8.360 nan 0.000 0.491 306 K N 1.847 122.216 120.400 -0.051 0.000 3.226 306 K HA 0.195 4.523 4.320 0.012 0.000 0.268 306 K C -0.984 175.646 176.600 0.051 0.000 1.217 306 K CA -0.173 56.019 56.287 -0.159 0.000 1.242 306 K CB 0.277 32.650 32.500 -0.212 0.000 1.389 306 K HN 0.029 nan 8.250 nan 0.000 0.406 307 V N 0.579 120.637 119.914 0.240 0.000 2.656 307 V HA 0.583 4.710 4.120 0.012 0.000 0.307 307 V C -0.239 176.187 176.094 0.552 0.000 1.051 307 V CA -1.144 61.398 62.300 0.403 0.000 0.893 307 V CB 1.811 33.797 31.823 0.272 0.000 0.999 307 V HN 0.338 nan 8.190 nan 0.000 0.426 308 A N 3.927 126.984 122.820 0.395 0.000 2.356 308 A HA 0.927 5.255 4.320 0.012 0.000 0.323 308 A C -1.238 176.374 177.584 0.047 0.000 1.119 308 A CA -0.637 51.499 52.037 0.165 0.000 0.790 308 A CB 1.545 20.470 19.000 -0.126 0.000 1.273 308 A HN 0.839 nan 8.150 nan 0.000 0.452 309 L N 2.350 123.509 121.223 -0.107 0.000 2.276 309 L HA 0.632 4.979 4.340 0.012 0.000 0.286 309 L C -1.142 175.687 176.870 -0.070 0.000 1.024 309 L CA -0.146 54.627 54.840 -0.112 0.000 0.826 309 L CB 1.337 43.232 42.059 -0.273 0.000 1.211 309 L HN 0.359 nan 8.230 nan 0.000 0.422 310 V N 5.557 125.451 119.914 -0.034 0.000 2.378 310 V HA 0.384 4.512 4.120 0.012 0.000 0.288 310 V C -0.048 176.043 176.094 -0.005 0.000 1.016 310 V CA -0.802 61.483 62.300 -0.025 0.000 0.840 310 V CB 1.449 33.246 31.823 -0.043 0.000 0.994 310 V HN 0.719 nan 8.190 nan 0.000 0.431 311 K N 4.929 125.347 120.400 0.030 0.000 2.248 311 K HA 0.552 4.879 4.320 0.012 0.000 0.281 311 K C -0.433 176.207 176.600 0.066 0.000 1.054 311 K CA -0.409 55.914 56.287 0.061 0.000 0.903 311 K CB 1.243 33.800 32.500 0.095 0.000 1.077 311 K HN 0.492 nan 8.250 nan 0.000 0.474 312 V N 4.514 124.426 119.914 -0.003 0.000 3.319 312 V HA 0.268 4.396 4.120 0.012 0.000 0.303 312 V C -0.501 175.593 176.094 -0.000 0.000 1.094 312 V CA -0.086 62.135 62.300 -0.132 0.000 1.106 312 V CB 0.064 31.831 31.823 -0.093 0.000 1.099 312 V HN 0.897 nan 8.190 nan 0.000 0.476 313 Y N -0.928 119.374 120.300 0.003 0.000 2.661 313 Y HA 0.532 5.089 4.550 0.012 0.000 0.339 313 Y C -3.337 172.562 175.900 -0.002 0.000 1.186 313 Y CA -3.010 55.090 58.100 0.000 0.000 1.137 313 Y CB 0.273 38.730 38.460 -0.005 0.000 1.354 313 Y HN 0.369 nan 8.280 nan 0.000 0.469 314 P HA 0.341 nan 4.420 nan 0.000 0.261 314 P C 0.755 178.175 177.300 0.201 0.000 1.203 314 P CA 2.080 65.257 63.100 0.128 0.000 0.767 314 P CB 0.515 32.269 31.700 0.090 0.000 0.785 315 G N 2.844 111.708 108.800 0.106 0.000 2.168 315 G HA2 -0.174 3.794 3.960 0.012 0.000 0.197 315 G HA3 -0.174 3.794 3.960 0.012 0.000 0.197 315 G C 0.120 175.092 174.900 0.120 0.000 0.997 315 G CA -0.612 44.564 45.100 0.126 0.000 0.658 315 G HN 0.454 nan 8.290 nan 0.000 0.513 316 I N 2.282 122.789 120.570 -0.104 0.000 2.575 316 I HA 0.399 4.576 4.170 0.012 0.000 0.285 316 I C 1.222 177.275 176.117 -0.106 0.000 1.085 316 I CA 0.103 61.248 61.300 -0.258 0.000 1.403 316 I CB 1.298 38.907 38.000 -0.652 0.000 1.409 316 I HN 0.358 nan 8.210 nan 0.000 0.557 317 S N 2.376 118.045 115.700 -0.052 0.000 2.617 317 S HA 0.182 4.659 4.470 0.012 0.000 0.283 317 S C 0.942 175.518 174.600 -0.040 0.000 1.189 317 S CA -0.391 57.792 58.200 -0.029 0.000 1.036 317 S CB 1.701 64.900 63.200 -0.002 0.000 1.014 317 S HN 0.748 nan 8.310 nan 0.000 0.522 318 S N 0.678 116.363 115.700 -0.025 0.000 2.474 318 S HA -0.121 4.356 4.470 0.012 0.000 0.235 318 S C 1.208 175.809 174.600 0.002 0.000 0.997 318 S CA 0.762 58.951 58.200 -0.019 0.000 0.949 318 S CB -0.741 62.453 63.200 -0.009 0.000 0.766 318 S HN 0.819 nan 8.310 nan 0.000 0.517 319 E N 1.071 121.277 120.200 0.010 0.000 2.160 319 E HA -0.106 4.252 4.350 0.012 0.000 0.195 319 E C 1.724 178.358 176.600 0.057 0.000 0.991 319 E CA 1.180 57.601 56.400 0.035 0.000 0.810 319 E CB -0.306 29.407 29.700 0.023 0.000 0.742 319 E HN 0.509 nan 8.360 nan 0.000 0.466 320 I N 0.743 121.324 120.570 0.018 0.000 2.361 320 I HA -0.221 3.957 4.170 0.012 0.000 0.251 320 I C 2.225 178.375 176.117 0.056 0.000 1.133 320 I CA 1.334 62.644 61.300 0.017 0.000 1.413 320 I CB -0.641 37.343 38.000 -0.026 0.000 1.073 320 I HN 0.147 nan 8.210 nan 0.000 0.424 321 I N 0.037 120.623 120.570 0.025 0.000 2.867 321 I HA -0.129 4.048 4.170 0.012 0.000 0.265 321 I C 1.976 178.112 176.117 0.031 0.000 1.162 321 I CA 0.470 61.776 61.300 0.010 0.000 1.471 321 I CB -0.215 37.777 38.000 -0.014 0.000 1.123 321 I HN 0.060 nan 8.210 nan 0.000 0.440 322 D N 1.156 121.588 120.400 0.053 0.000 2.097 322 D HA -0.218 4.429 4.640 0.012 0.000 0.195 322 D C 1.923 178.268 176.300 0.076 0.000 0.989 322 D CA 1.350 55.382 54.000 0.053 0.000 0.827 322 D CB -0.387 40.447 40.800 0.058 0.000 0.966 322 D HN 0.232 nan 8.370 nan 0.000 0.456 323 F N 1.532 121.470 119.950 -0.020 0.000 2.120 323 F HA -0.199 4.335 4.527 0.012 0.000 0.300 323 F C 2.105 177.900 175.800 -0.008 0.000 1.095 323 F CA 1.284 59.278 58.000 -0.009 0.000 1.249 323 F CB -0.290 38.699 39.000 -0.019 0.000 0.995 323 F HN -0.104 nan 8.300 nan 0.000 0.480 324 L N -0.707 120.484 121.223 -0.054 0.000 2.005 324 L HA -0.216 4.132 4.340 0.012 0.000 0.207 324 L C 2.420 179.239 176.870 -0.086 0.000 1.072 324 L CA 1.220 55.916 54.840 -0.239 0.000 0.744 324 L CB -1.001 40.864 42.059 -0.322 0.000 0.895 324 L HN 0.017 nan 8.230 nan 0.000 0.433 325 V N -0.021 119.867 119.914 -0.043 0.000 2.252 325 V HA -0.341 3.787 4.120 0.012 0.000 0.249 325 V C 2.169 178.249 176.094 -0.024 0.000 1.056 325 V CA 2.116 64.415 62.300 -0.002 0.000 1.022 325 V CB -0.665 31.157 31.823 -0.002 0.000 0.641 325 V HN 0.443 nan 8.190 nan 0.000 0.445 326 D N 0.046 120.403 120.400 -0.072 0.000 2.133 326 D HA -0.161 4.486 4.640 0.012 0.000 0.195 326 D C 1.930 178.147 176.300 -0.138 0.000 0.997 326 D CA 1.299 55.240 54.000 -0.098 0.000 0.840 326 D CB -0.256 40.482 40.800 -0.103 0.000 0.947 326 D HN 0.409 nan 8.370 nan 0.000 0.452 327 K N -0.036 120.231 120.400 -0.222 0.000 2.551 327 K HA 0.226 4.553 4.320 0.012 0.000 0.204 327 K C 0.433 176.995 176.600 -0.062 0.000 1.033 327 K CA 0.131 56.308 56.287 -0.183 0.000 1.187 327 K CB 0.354 32.654 32.500 -0.334 0.000 0.900 327 K HN 0.121 nan 8.250 nan 0.000 0.499 328 G N 1.730 110.519 108.800 -0.020 0.000 2.351 328 G HA2 -0.286 3.682 3.960 0.012 0.000 0.297 328 G HA3 -0.286 3.682 3.960 0.012 0.000 0.297 328 G C -0.733 174.147 174.900 -0.034 0.000 1.054 328 G CA -0.108 44.977 45.100 -0.025 0.000 1.123 328 G HN 0.302 nan 8.290 nan 0.000 0.512 329 Y N -0.337 119.930 120.300 -0.055 0.000 2.330 329 Y HA 0.470 5.027 4.550 0.012 0.000 0.336 329 Y C 1.566 177.461 175.900 -0.008 0.000 1.036 329 Y CA -0.780 57.307 58.100 -0.021 0.000 1.125 329 Y CB 1.435 39.890 38.460 -0.009 0.000 1.194 329 Y HN 0.083 nan 8.280 nan 0.000 0.469 330 K N 1.982 122.454 120.400 0.120 0.000 2.323 330 K HA 0.226 4.554 4.320 0.012 0.000 0.197 330 K C 0.516 177.173 176.600 0.095 0.000 1.043 330 K CA 0.425 56.757 56.287 0.076 0.000 0.997 330 K CB 0.546 33.064 32.500 0.029 0.000 0.807 330 K HN 0.785 nan 8.250 nan 0.000 0.497 331 G N 0.975 109.864 108.800 0.148 0.000 2.638 331 G HA2 0.621 4.589 3.960 0.012 0.000 0.302 331 G HA3 0.621 4.589 3.960 0.012 0.000 0.302 331 G C -1.132 173.866 174.900 0.163 0.000 1.365 331 G CA -0.547 44.633 45.100 0.133 0.000 0.987 331 G HN -0.018 nan 8.290 nan 0.000 0.495 332 I N 1.926 122.560 120.570 0.106 0.000 2.468 332 I HA 0.236 4.413 4.170 0.012 0.000 0.285 332 I C -0.556 175.606 176.117 0.074 0.000 1.039 332 I CA -0.956 60.390 61.300 0.077 0.000 1.074 332 I CB 2.396 40.410 38.000 0.022 0.000 1.228 332 I HN 0.086 nan 8.210 nan 0.000 0.436 333 V N 7.458 127.430 119.914 0.096 0.000 2.320 333 V HA 0.329 4.456 4.120 0.012 0.000 0.265 333 V C 0.385 176.505 176.094 0.044 0.000 1.048 333 V CA -0.295 62.056 62.300 0.086 0.000 0.865 333 V CB 0.918 32.827 31.823 0.142 0.000 1.043 333 V HN 0.475 nan 8.190 nan 0.000 0.474 334 I N 5.129 125.715 120.570 0.026 0.000 2.379 334 I HA 0.208 4.385 4.170 0.012 0.000 0.290 334 I C 0.812 176.936 176.117 0.011 0.000 1.063 334 I CA 0.021 61.325 61.300 0.007 0.000 1.351 334 I CB 0.774 38.772 38.000 -0.003 0.000 1.410 334 I HN 0.733 nan 8.210 nan 0.000 0.505 335 E N 6.941 127.149 120.200 0.012 0.000 1.986 335 E HA 0.401 4.758 4.350 0.012 0.000 0.264 335 E C 0.287 176.897 176.600 0.017 0.000 1.023 335 E CA -0.634 55.776 56.400 0.017 0.000 0.834 335 E CB 0.712 30.426 29.700 0.024 0.000 1.111 335 E HN 0.715 nan 8.360 nan 0.000 0.417 336 G N 2.097 110.903 108.800 0.009 0.000 2.624 336 G HA2 0.149 4.116 3.960 0.012 0.000 0.217 336 G HA3 0.149 4.116 3.960 0.012 0.000 0.217 336 G C -0.418 174.500 174.900 0.030 0.000 1.506 336 G CA -0.464 44.643 45.100 0.013 0.000 1.072 336 G HN 0.443 nan 8.290 nan 0.000 0.568 337 T N -0.743 113.840 114.554 0.048 0.000 2.859 337 T HA 0.533 4.890 4.350 0.012 0.000 0.281 337 T C 0.988 175.746 174.700 0.096 0.000 1.005 337 T CA 1.067 63.215 62.100 0.080 0.000 1.025 337 T CB 0.661 69.590 68.868 0.101 0.000 0.977 337 T HN 1.522 nan 8.240 nan 0.000 0.458 338 G N 3.073 111.931 108.800 0.096 0.000 2.672 338 G HA2 -0.273 3.695 3.960 0.012 0.000 0.324 338 G HA3 -0.273 3.695 3.960 0.012 0.000 0.324 338 G C 1.007 175.926 174.900 0.032 0.000 1.286 338 G CA 0.619 45.785 45.100 0.110 0.000 1.004 338 G HN 0.739 nan 8.290 nan 0.000 0.548 339 L N 2.367 123.609 121.223 0.032 0.000 2.642 339 L HA 0.291 4.638 4.340 0.012 0.000 0.236 339 L C 1.778 178.475 176.870 -0.288 0.000 1.169 339 L CA 1.075 55.867 54.840 -0.079 0.000 0.851 339 L CB -0.908 41.188 42.059 0.062 0.000 0.968 339 L HN 1.835 nan 8.230 nan 0.000 0.453 340 G N -0.244 108.322 108.800 -0.391 0.000 2.932 340 G HA2 -0.109 3.859 3.960 0.012 0.000 0.180 340 G HA3 -0.109 3.859 3.960 0.012 0.000 0.180 340 G C -0.342 174.321 174.900 -0.396 0.000 1.072 340 G CA -0.855 44.069 45.100 -0.294 0.000 0.997 340 G HN 0.268 nan 8.290 nan 0.000 0.541 341 H N -0.495 118.597 119.070 0.036 0.000 2.737 341 H HA 0.862 5.425 4.556 0.012 0.000 0.358 341 H C -0.206 175.123 175.328 0.002 0.000 1.187 341 H CA -0.131 55.931 56.048 0.024 0.000 1.221 341 H CB 2.342 32.114 29.762 0.017 0.000 1.799 341 H HN 0.218 nan 8.280 nan 0.000 0.568 342 T N 1.520 116.159 114.554 0.142 0.000 2.900 342 T HA 0.315 4.672 4.350 0.012 0.000 0.303 342 T C -2.604 172.112 174.700 0.027 0.000 1.142 342 T CA -1.246 60.882 62.100 0.046 0.000 1.007 342 T CB 2.105 70.985 68.868 0.019 0.000 1.156 342 T HN 0.276 nan 8.240 nan 0.000 0.490 343 P HA 0.265 nan 4.420 nan 0.000 0.268 343 P C 0.273 177.565 177.300 -0.014 0.000 1.205 343 P CA -0.067 63.020 63.100 -0.021 0.000 0.771 343 P CB 0.447 32.123 31.700 -0.041 0.000 0.858 344 N N 1.646 120.338 118.700 -0.013 0.000 2.364 344 N HA -0.160 4.588 4.740 0.012 0.000 0.183 344 N C 1.116 176.620 175.510 -0.008 0.000 1.022 344 N CA 0.956 54.003 53.050 -0.006 0.000 0.883 344 N CB -0.434 38.048 38.487 -0.007 0.000 0.965 344 N HN 0.553 nan 8.380 nan 0.000 0.438 345 D N -0.115 120.276 120.400 -0.014 0.000 2.392 345 D HA -0.110 4.538 4.640 0.012 0.000 0.228 345 D C 1.063 177.352 176.300 -0.017 0.000 1.003 345 D CA 0.621 54.613 54.000 -0.014 0.000 0.917 345 D CB -0.068 40.722 40.800 -0.015 0.000 0.890 345 D HN 0.375 nan 8.370 nan 0.000 0.532 346 I N -0.197 120.361 120.570 -0.021 0.000 4.240 346 I HA 0.006 4.183 4.170 0.012 0.000 0.331 346 I C 1.320 177.429 176.117 -0.014 0.000 1.381 346 I CA -0.243 61.042 61.300 -0.025 0.000 1.136 346 I CB 0.640 38.611 38.000 -0.049 0.000 1.137 346 I HN -0.161 nan 8.210 nan 0.000 0.411 347 I N 1.850 122.418 120.570 -0.004 0.000 2.567 347 I HA -0.104 4.074 4.170 0.012 0.000 0.257 347 I C -0.573 175.546 176.117 0.004 0.000 1.184 347 I CA 1.289 62.592 61.300 0.005 0.000 1.451 347 I CB -2.187 35.820 38.000 0.013 0.000 1.089 347 I HN 0.151 nan 8.210 nan 0.000 0.441 348 P HA -0.029 nan 4.420 nan 0.000 0.219 348 P C 1.971 179.273 177.300 0.003 0.000 1.154 348 P CA 1.297 64.399 63.100 0.003 0.000 0.826 348 P CB 0.006 31.707 31.700 0.003 0.000 0.795 349 S N -0.949 114.751 115.700 -0.000 0.000 2.447 349 S HA -0.094 4.384 4.470 0.012 0.000 0.233 349 S C 1.891 176.491 174.600 0.001 0.000 1.006 349 S CA 0.996 59.197 58.200 0.000 0.000 0.957 349 S CB -1.480 61.718 63.200 -0.003 0.000 0.773 349 S HN 0.059 nan 8.310 nan 0.000 0.507 350 I N 1.179 121.748 120.570 -0.000 0.000 2.480 350 I HA -0.007 4.171 4.170 0.012 0.000 0.251 350 I C 2.848 178.970 176.117 0.008 0.000 1.124 350 I CA 1.052 62.354 61.300 0.003 0.000 1.444 350 I CB -0.282 37.719 38.000 0.003 0.000 1.098 350 I HN 0.312 nan 8.210 nan 0.000 0.428 351 E N 1.126 121.331 120.200 0.008 0.000 2.085 351 E HA -0.276 4.081 4.350 0.012 0.000 0.194 351 E C 2.326 178.932 176.600 0.009 0.000 0.994 351 E CA 1.227 57.633 56.400 0.010 0.000 0.801 351 E CB 0.017 29.722 29.700 0.010 0.000 0.743 351 E HN 0.243 nan 8.360 nan 0.000 0.453 352 R N -0.107 120.397 120.500 0.008 0.000 2.090 352 R HA -0.056 4.291 4.340 0.012 0.000 0.228 352 R C 2.091 178.397 176.300 0.009 0.000 1.110 352 R CA 1.141 57.245 56.100 0.008 0.000 0.973 352 R CB -0.173 30.131 30.300 0.007 0.000 0.869 352 R HN 0.159 nan 8.270 nan 0.000 0.440 353 A N 0.395 123.220 122.820 0.009 0.000 1.969 353 A HA -0.055 4.272 4.320 0.012 0.000 0.218 353 A C 2.158 179.751 177.584 0.015 0.000 1.169 353 A CA 1.232 53.276 52.037 0.012 0.000 0.635 353 A CB -0.274 18.733 19.000 0.011 0.000 0.810 353 A HN 0.231 nan 8.150 nan 0.000 0.445 354 V N 0.191 120.113 119.914 0.014 0.000 2.379 354 V HA -0.206 3.922 4.120 0.012 0.000 0.245 354 V C 2.316 178.418 176.094 0.013 0.000 1.044 354 V CA 2.006 64.315 62.300 0.015 0.000 1.036 354 V CB -0.671 31.161 31.823 0.015 0.000 0.664 354 V HN 0.645 nan 8.190 nan 0.000 0.453 355 E N -0.015 120.191 120.200 0.011 0.000 2.160 355 E HA -0.197 4.160 4.350 0.012 0.000 0.195 355 E C 1.393 177.998 176.600 0.009 0.000 0.991 355 E CA 0.933 57.338 56.400 0.009 0.000 0.810 355 E CB -0.092 29.613 29.700 0.008 0.000 0.742 355 E HN 0.554 nan 8.360 nan 0.000 0.466 356 E N 0.087 120.292 120.200 0.010 0.000 2.359 356 E HA 0.073 4.431 4.350 0.012 0.000 0.187 356 E C 0.640 177.247 176.600 0.012 0.000 1.081 356 E CA 0.202 56.608 56.400 0.009 0.000 0.929 356 E CB 0.163 29.868 29.700 0.009 0.000 1.086 356 E HN 0.335 nan 8.360 nan 0.000 0.462 357 G N 1.132 109.939 108.800 0.012 0.000 2.356 357 G HA2 -0.287 3.681 3.960 0.012 0.000 0.296 357 G HA3 -0.287 3.681 3.960 0.012 0.000 0.296 357 G C 0.341 175.252 174.900 0.019 0.000 1.022 357 G CA 0.492 45.600 45.100 0.013 0.000 0.961 357 G HN 0.193 nan 8.290 nan 0.000 0.510 358 V N -0.122 119.807 119.914 0.024 0.000 2.617 358 V HA 0.769 4.896 4.120 0.012 0.000 0.298 358 V C 0.830 176.943 176.094 0.033 0.000 1.048 358 V CA -0.330 61.990 62.300 0.035 0.000 0.964 358 V CB 1.876 33.723 31.823 0.040 0.000 1.004 358 V HN 1.082 nan 8.190 nan 0.000 0.466 359 A N 4.021 126.866 122.820 0.040 0.000 2.279 359 A HA 0.651 4.978 4.320 0.012 0.000 0.306 359 A C -0.529 177.080 177.584 0.042 0.000 1.300 359 A CA -0.315 51.744 52.037 0.036 0.000 0.925 359 A CB 0.274 19.294 19.000 0.034 0.000 1.152 359 A HN 0.656 nan 8.150 nan 0.000 0.544 360 V N 3.287 123.221 119.914 0.033 0.000 2.357 360 V HA 0.291 4.418 4.120 0.012 0.000 0.284 360 V C 0.120 176.232 176.094 0.030 0.000 1.018 360 V CA -0.539 61.779 62.300 0.031 0.000 0.841 360 V CB 0.496 32.333 31.823 0.022 0.000 0.991 360 V HN 1.031 nan 8.190 nan 0.000 0.437 364 S N -0.919 114.782 115.700 0.001 0.000 2.513 364 S HA 0.388 4.865 4.470 0.012 0.000 0.299 364 S C 0.828 175.442 174.600 0.023 0.000 1.087 364 S CA -0.524 57.682 58.200 0.009 0.000 1.012 364 S CB 1.894 65.099 63.200 0.007 0.000 1.044 364 S HN 0.780 nan 8.310 nan 0.000 0.485 365 Q N 1.237 121.058 119.800 0.034 0.000 2.297 365 Q HA -0.037 4.311 4.340 0.012 0.000 0.208 365 Q C 0.266 176.299 176.000 0.056 0.000 0.981 365 Q CA 0.875 56.705 55.803 0.044 0.000 0.876 365 Q CB -0.433 28.337 28.738 0.054 0.000 0.921 365 Q HN 0.712 nan 8.270 nan 0.000 0.446 366 C N 2.230 121.569 119.300 0.065 0.000 2.459 366 C HA 0.095 4.563 4.460 0.012 0.000 0.358 366 C C 1.987 177.043 174.990 0.109 0.000 1.162 366 C CA -0.994 58.085 59.018 0.102 0.000 1.559 366 C CB -1.401 26.394 27.740 0.093 0.000 2.132 366 C HN 0.380 nan 8.230 nan 0.000 0.536 367 I N 1.808 122.446 120.570 0.113 0.000 2.103 367 I HA -0.212 3.965 4.170 0.012 0.000 0.241 367 I C 1.270 177.376 176.117 -0.019 0.000 1.036 367 I CA 1.788 63.094 61.300 0.009 0.000 1.300 367 I CB -1.456 36.506 38.000 -0.065 0.000 1.010 367 I HN 0.519 nan 8.210 nan 0.000 0.406 368 Y N 0.747 121.086 120.300 0.065 0.000 2.330 368 Y HA 0.462 5.019 4.550 0.011 0.000 0.341 368 Y C 1.318 177.205 175.900 -0.022 0.000 1.278 368 Y CA 0.423 58.555 58.100 0.052 0.000 1.453 368 Y CB -0.232 38.326 38.460 0.163 0.000 1.342 368 Y HN 0.453 nan 8.280 nan 0.000 0.590 369 G N 0.776 109.648 108.800 0.119 0.000 2.592 369 G HA2 -0.061 3.906 3.960 0.012 0.000 0.684 369 G HA3 -0.061 3.906 3.960 0.012 0.000 0.684 369 G C -1.429 173.488 174.900 0.027 0.000 1.291 369 G CA -0.744 44.375 45.100 0.031 0.000 0.891 369 G HN 0.816 nan 8.290 nan 0.000 0.544 370 R N -0.783 119.728 120.500 0.018 0.000 2.686 370 R HA 0.653 5.000 4.340 0.012 0.000 0.286 370 R C -0.538 175.765 176.300 0.005 0.000 0.969 370 R CA -0.790 55.320 56.100 0.017 0.000 0.898 370 R CB 1.991 32.306 30.300 0.027 0.000 1.183 370 R HN 0.658 nan 8.270 nan 0.000 0.456 371 V N 4.326 124.239 119.914 -0.003 0.000 2.508 371 V HA 0.170 4.297 4.120 0.012 0.000 0.281 371 V C -0.153 175.929 176.094 -0.021 0.000 1.041 371 V CA -0.090 62.196 62.300 -0.024 0.000 1.016 371 V CB 1.013 32.819 31.823 -0.028 0.000 0.984 371 V HN 0.678 nan 8.190 nan 0.000 0.478 372 N N 5.066 123.744 118.700 -0.035 0.000 2.549 372 N HA 0.264 5.012 4.740 0.012 0.000 0.281 372 N C -0.595 174.896 175.510 -0.031 0.000 1.084 372 N CA -0.519 52.517 53.050 -0.024 0.000 0.862 372 N CB 1.726 40.203 38.487 -0.017 0.000 1.333 372 N HN 0.350 nan 8.380 nan 0.000 0.523 373 L N 3.060 124.272 121.223 -0.019 0.000 2.688 373 L HA 0.345 4.693 4.340 0.012 0.000 0.234 373 L C 1.424 178.315 176.870 0.034 0.000 1.192 373 L CA 0.112 54.958 54.840 0.010 0.000 0.984 373 L CB -0.578 41.487 42.059 0.010 0.000 1.232 373 L HN 0.504 nan 8.230 nan 0.000 0.465 374 N N -1.518 117.185 118.700 0.005 0.000 2.454 374 N HA 0.044 4.792 4.740 0.012 0.000 0.177 374 N C 1.785 177.269 175.510 -0.043 0.000 1.049 374 N CA 0.510 53.556 53.050 -0.007 0.000 0.887 374 N CB 0.652 39.128 38.487 -0.017 0.000 1.095 374 N HN 0.103 nan 8.380 nan 0.000 0.446 375 V N 1.364 121.206 119.914 -0.119 0.000 2.214 375 V HA -0.219 3.909 4.120 0.012 0.000 0.247 375 V C 0.746 176.651 176.094 -0.315 0.000 1.051 375 V CA 1.599 63.703 62.300 -0.328 0.000 1.003 375 V CB -0.669 30.774 31.823 -0.633 0.000 0.635 375 V HN 0.187 nan 8.190 nan 0.000 0.447 376 Y N -0.830 119.532 120.300 0.104 0.000 2.335 376 Y HA 0.287 4.844 4.550 0.012 0.000 0.323 376 Y C 1.744 177.675 175.900 0.053 0.000 1.224 376 Y CA 0.462 58.596 58.100 0.057 0.000 1.241 376 Y CB 1.125 39.585 38.460 -0.000 0.000 1.235 376 Y HN -0.087 nan 8.280 nan 0.000 0.492 377 S N 0.560 116.370 115.700 0.183 0.000 2.365 377 S HA -0.227 4.250 4.470 0.012 0.000 0.225 377 S C 1.883 176.542 174.600 0.099 0.000 1.039 377 S CA 2.446 60.707 58.200 0.102 0.000 1.033 377 S CB -0.541 62.696 63.200 0.062 0.000 0.887 377 S HN 0.932 nan 8.310 nan 0.000 0.447 378 T N 0.927 115.531 114.554 0.083 0.000 2.699 378 T HA -0.087 4.271 4.350 0.012 0.000 0.268 378 T C 1.836 176.650 174.700 0.190 0.000 1.036 378 T CA 1.469 63.623 62.100 0.091 0.000 1.147 378 T CB -1.169 67.703 68.868 0.006 0.000 0.862 378 T HN 0.592 nan 8.240 nan 0.000 0.446 379 G N 1.629 110.612 108.800 0.305 0.000 2.433 379 G HA2 -0.218 3.750 3.960 0.012 0.000 0.216 379 G HA3 -0.218 3.750 3.960 0.012 0.000 0.216 379 G C 1.687 176.661 174.900 0.125 0.000 1.186 379 G CA 0.359 45.607 45.100 0.246 0.000 0.779 379 G HN 0.433 nan 8.290 nan 0.000 0.543 380 R N 0.495 121.059 120.500 0.107 0.000 2.105 380 R HA -0.053 4.295 4.340 0.012 0.000 0.239 380 R C 2.556 178.889 176.300 0.055 0.000 1.135 380 R CA 1.301 57.440 56.100 0.064 0.000 0.967 380 R CB -0.290 30.041 30.300 0.053 0.000 0.861 380 R HN 0.332 nan 8.270 nan 0.000 0.442 381 K N 0.726 121.163 120.400 0.062 0.000 2.057 381 K HA -0.082 4.245 4.320 0.012 0.000 0.206 381 K C 2.149 178.776 176.600 0.044 0.000 1.050 381 K CA 1.057 57.372 56.287 0.047 0.000 0.935 381 K CB -0.144 32.383 32.500 0.045 0.000 0.715 381 K HN 0.121 nan 8.250 nan 0.000 0.439 382 L N 1.048 122.306 121.223 0.057 0.000 2.201 382 L HA -0.152 4.195 4.340 0.012 0.000 0.212 382 L C 2.211 179.102 176.870 0.035 0.000 1.105 382 L CA 0.703 55.570 54.840 0.045 0.000 0.775 382 L CB -0.187 41.904 42.059 0.054 0.000 0.913 382 L HN 0.193 nan 8.230 nan 0.000 0.440 383 L N -0.518 120.727 121.223 0.038 0.000 2.023 383 L HA -0.232 4.115 4.340 0.012 0.000 0.205 383 L C 2.639 179.524 176.870 0.025 0.000 1.073 383 L CA 1.350 56.208 54.840 0.029 0.000 0.745 383 L CB -0.437 41.640 42.059 0.029 0.000 0.900 383 L HN 0.233 nan 8.230 nan 0.000 0.435 384 K N 0.369 120.785 120.400 0.026 0.000 2.074 384 K HA -0.209 4.118 4.320 0.012 0.000 0.209 384 K C 1.829 178.440 176.600 0.019 0.000 1.048 384 K CA 1.544 57.844 56.287 0.021 0.000 0.926 384 K CB -0.120 32.393 32.500 0.021 0.000 0.713 384 K HN 0.296 nan 8.250 nan 0.000 0.444 385 A N 0.064 122.897 122.820 0.021 0.000 2.248 385 A HA 0.072 4.399 4.320 0.012 0.000 0.210 385 A C 1.198 178.793 177.584 0.017 0.000 1.174 385 A CA 1.110 53.158 52.037 0.018 0.000 0.750 385 A CB -0.701 18.309 19.000 0.018 0.000 0.780 385 A HN 0.591 nan 8.150 nan 0.000 0.478 386 G N -1.553 107.258 108.800 0.018 0.000 2.160 386 G HA2 -0.182 3.786 3.960 0.012 0.000 0.244 386 G HA3 -0.182 3.786 3.960 0.012 0.000 0.244 386 G C 0.109 175.020 174.900 0.019 0.000 1.022 386 G CA 0.096 45.207 45.100 0.018 0.000 0.741 386 G HN 0.772 nan 8.290 nan 0.000 0.508 387 V N 1.103 121.029 119.914 0.020 0.000 2.637 387 V HA 0.355 4.482 4.120 0.012 0.000 0.296 387 V C 1.206 177.312 176.094 0.019 0.000 1.046 387 V CA -0.046 62.265 62.300 0.019 0.000 1.066 387 V CB 1.343 33.177 31.823 0.018 0.000 0.968 387 V HN 0.323 nan 8.190 nan 0.000 0.483 388 I N 7.077 127.659 120.570 0.021 0.000 2.301 388 I HA 0.277 4.455 4.170 0.012 0.000 0.292 388 I C -2.261 173.868 176.117 0.020 0.000 1.046 388 I CA -1.734 59.580 61.300 0.022 0.000 1.282 388 I CB 1.078 39.093 38.000 0.026 0.000 1.409 388 I HN 0.447 nan 8.210 nan 0.000 0.484 389 P HA 0.078 nan 4.420 nan 0.000 0.271 389 P C -0.311 177.002 177.300 0.020 0.000 1.226 389 P CA -0.289 62.818 63.100 0.012 0.000 0.765 389 P CB 0.477 32.183 31.700 0.009 0.000 0.835 390 C N 2.713 122.025 119.300 0.020 0.000 2.395 390 C HA 0.194 4.662 4.460 0.012 0.000 0.315 390 C C 1.290 176.298 174.990 0.029 0.000 1.399 390 C CA -0.042 58.994 59.018 0.030 0.000 1.788 390 C CB -2.321 25.438 27.740 0.031 0.000 2.564 390 C HN 0.685 nan 8.230 nan 0.000 0.552 391 E N 2.275 122.489 120.200 0.024 0.000 3.439 391 E HA -0.245 4.112 4.350 0.012 0.000 0.385 391 E C 0.319 176.931 176.600 0.019 0.000 1.557 391 E CA 2.373 58.787 56.400 0.023 0.000 1.684 391 E CB -0.433 29.286 29.700 0.032 0.000 1.677 391 E HN 0.779 nan 8.360 nan 0.000 0.455 395 P HA -0.159 nan 4.420 nan 0.000 0.216 395 P C 0.910 178.243 177.300 0.056 0.000 1.153 395 P CA 1.744 64.855 63.100 0.019 0.000 0.858 395 P CB 0.250 31.957 31.700 0.011 0.000 0.789 396 E N -0.993 119.200 120.200 -0.012 0.000 2.051 396 E HA -0.140 4.217 4.350 0.012 0.000 0.192 396 E C 1.923 178.573 176.600 0.084 0.000 0.991 396 E CA 1.521 57.923 56.400 0.003 0.000 0.799 396 E CB -2.020 27.358 29.700 -0.537 0.000 0.748 396 E HN 0.186 nan 8.360 nan 0.000 0.449 397 T N 1.822 116.367 114.554 -0.016 0.000 2.665 397 T HA -0.155 4.203 4.350 0.012 0.000 0.268 397 T C 2.015 176.747 174.700 0.053 0.000 1.035 397 T CA 2.210 64.328 62.100 0.031 0.000 1.151 397 T CB -0.431 68.459 68.868 0.037 0.000 0.862 397 T HN 0.422 nan 8.240 nan 0.000 0.438 398 A N 0.371 123.230 122.820 0.065 0.000 1.978 398 A HA -0.118 4.210 4.320 0.012 0.000 0.220 398 A C 2.042 179.691 177.584 0.108 0.000 1.170 398 A CA 1.764 53.834 52.037 0.055 0.000 0.636 398 A CB -0.903 18.136 19.000 0.064 0.000 0.810 398 A HN 0.651 nan 8.150 nan 0.000 0.448 399 Y N 0.570 120.902 120.300 0.054 0.000 2.089 399 Y HA -0.171 4.387 4.550 0.012 0.000 0.282 399 Y C 2.304 178.268 175.900 0.107 0.000 1.139 399 Y CA 1.820 59.986 58.100 0.111 0.000 1.123 399 Y CB -0.903 37.682 38.460 0.208 0.000 0.980 399 Y HN 0.031 nan 8.280 nan 0.000 0.493 400 V N 1.683 121.558 119.914 -0.065 0.000 2.252 400 V HA -0.362 3.765 4.120 0.012 0.000 0.249 400 V C 2.680 178.610 176.094 -0.274 0.000 1.056 400 V CA 2.489 64.662 62.300 -0.212 0.000 1.022 400 V CB -0.758 30.976 31.823 -0.149 0.000 0.641 400 V HN 0.379 nan 8.190 nan 0.000 0.445 401 K N -0.518 119.641 120.400 -0.402 0.000 2.020 401 K HA -0.177 4.151 4.320 0.012 0.000 0.212 401 K C 1.281 177.723 176.600 -0.262 0.000 1.050 401 K CA 1.234 57.134 56.287 -0.646 0.000 0.929 401 K CB -0.682 31.428 32.500 -0.651 0.000 0.714 401 K HN 0.274 nan 8.250 nan 0.000 0.443 405 V N 2.761 122.563 119.914 -0.187 0.000 2.490 405 V HA -0.257 3.870 4.120 0.012 0.000 0.250 405 V C 1.891 177.859 176.094 -0.211 0.000 1.061 405 V CA 2.132 64.204 62.300 -0.380 0.000 1.064 405 V CB -0.795 30.907 31.823 -0.202 0.000 0.670 405 V HN 0.233 nan 8.190 nan 0.000 0.461 406 L N 0.214 121.380 121.223 -0.095 0.000 2.478 406 L HA 0.047 4.395 4.340 0.012 0.000 0.223 406 L C 2.276 179.133 176.870 -0.022 0.000 1.140 406 L CA 0.997 55.813 54.840 -0.039 0.000 0.842 406 L CB -0.600 41.454 42.059 -0.009 0.000 0.953 406 L HN 0.464 nan 8.230 nan 0.000 0.452 407 G N -2.148 106.640 108.800 -0.019 0.000 2.920 407 G HA2 -0.082 3.886 3.960 0.012 0.000 0.208 407 G HA3 -0.082 3.886 3.960 0.012 0.000 0.208 407 G C 1.147 176.095 174.900 0.080 0.000 1.159 407 G CA 0.031 45.151 45.100 0.032 0.000 0.784 407 G HN 0.476 nan 8.290 nan 0.000 0.535 408 H N -1.277 117.657 119.070 -0.227 0.000 2.501 408 H HA 0.144 4.707 4.556 0.013 0.000 0.281 408 H C 0.307 175.553 175.328 -0.136 0.000 0.988 408 H CA 0.458 56.372 56.048 -0.224 0.000 1.232 408 H CB 1.236 30.799 29.762 -0.332 0.000 1.455 408 H HN 0.195 nan 8.280 nan 0.000 0.501 409 T N -0.057 114.511 114.554 0.024 0.000 2.887 409 T HA 0.216 4.573 4.350 0.012 0.000 0.292 409 T C 0.253 174.948 174.700 -0.007 0.000 1.087 409 T CA -0.662 61.438 62.100 0.000 0.000 1.009 409 T CB 2.841 71.709 68.868 0.001 0.000 1.203 409 T HN 0.093 nan 8.240 nan 0.000 0.518 410 Q N 0.493 120.289 119.800 -0.005 0.000 2.126 410 Q HA 0.173 4.521 4.340 0.012 0.000 0.233 410 Q C 0.027 176.028 176.000 0.001 0.000 0.788 410 Q CA -0.121 55.680 55.803 -0.003 0.000 0.968 410 Q CB 0.512 29.247 28.738 -0.006 0.000 1.163 410 Q HN 0.574 nan 8.270 nan 0.000 0.471 411 N N 1.783 120.484 118.700 0.001 0.000 2.430 411 N HA 0.100 4.848 4.740 0.012 0.000 0.265 411 N C 1.007 176.521 175.510 0.008 0.000 1.100 411 N CA 0.072 53.125 53.050 0.005 0.000 0.961 411 N CB 0.960 39.451 38.487 0.005 0.000 1.075 411 N HN 0.085 nan 8.380 nan 0.000 0.478 412 L N 3.297 124.526 121.223 0.010 0.000 2.046 412 L HA -0.181 4.167 4.340 0.012 0.000 0.208 412 L C 1.994 178.874 176.870 0.016 0.000 1.077 412 L CA 1.402 56.249 54.840 0.013 0.000 0.747 412 L CB -0.367 41.700 42.059 0.014 0.000 0.896 412 L HN 0.618 nan 8.230 nan 0.000 0.432 413 E N -0.217 119.993 120.200 0.015 0.000 2.160 413 E HA -0.229 4.128 4.350 0.012 0.000 0.195 413 E C 2.105 178.718 176.600 0.022 0.000 0.991 413 E CA 0.951 57.362 56.400 0.018 0.000 0.810 413 E CB -0.043 29.667 29.700 0.016 0.000 0.742 413 E HN 0.395 nan 8.360 nan 0.000 0.466 414 E N 0.373 120.585 120.200 0.020 0.000 2.112 414 E HA -0.068 4.289 4.350 0.012 0.000 0.190 414 E C 2.243 178.857 176.600 0.024 0.000 0.979 414 E CA 0.432 56.846 56.400 0.024 0.000 0.814 414 E CB 0.178 29.889 29.700 0.018 0.000 0.762 414 E HN 0.113 nan 8.360 nan 0.000 0.460 415 V N 1.036 120.959 119.914 0.014 0.000 2.515 415 V HA -0.219 3.909 4.120 0.012 0.000 0.250 415 V C 2.529 178.637 176.094 0.024 0.000 1.058 415 V CA 1.682 63.986 62.300 0.008 0.000 1.064 415 V CB -0.468 31.358 31.823 0.004 0.000 0.675 415 V HN 0.122 nan 8.190 nan 0.000 0.461 416 R N 0.836 121.354 120.500 0.029 0.000 2.088 416 R HA -0.123 4.224 4.340 0.012 0.000 0.232 416 R C 1.370 177.701 176.300 0.053 0.000 1.136 416 R CA 1.347 57.469 56.100 0.037 0.000 0.926 416 R CB -0.222 30.097 30.300 0.031 0.000 0.837 416 R HN 0.466 nan 8.270 nan 0.000 0.429 421 T N 1.027 115.716 114.554 0.225 0.000 2.897 421 T HA 0.093 4.450 4.350 0.012 0.000 0.294 421 T C 0.310 175.182 174.700 0.287 0.000 1.004 421 T CA 0.170 62.393 62.100 0.206 0.000 1.106 421 T CB 1.093 70.086 68.868 0.209 0.000 0.949 421 T HN 0.106 nan 8.240 nan 0.000 0.520 422 N N 2.454 121.212 118.700 0.097 0.000 3.034 422 N HA 0.076 4.823 4.740 0.012 0.000 0.265 422 N C 0.141 175.695 175.510 0.073 0.000 1.166 422 N CA -0.206 52.919 53.050 0.125 0.000 1.081 422 N CB 0.179 38.688 38.487 0.037 0.000 1.378 422 N HN 0.551 nan 8.380 nan 0.000 0.520 423 Y N 1.115 121.468 120.300 0.089 0.000 2.242 423 Y HA 0.071 4.628 4.550 0.012 0.000 0.291 423 Y C 1.370 177.194 175.900 -0.125 0.000 1.137 423 Y CA 0.559 58.679 58.100 0.033 0.000 1.181 423 Y CB 0.053 38.593 38.460 0.134 0.000 0.989 423 Y HN 0.398 nan 8.280 nan 0.000 0.527 424 A N -1.234 121.553 122.820 -0.054 0.000 2.486 424 A HA 0.647 4.974 4.320 0.012 0.000 0.277 424 A C 1.639 179.155 177.584 -0.112 0.000 1.282 424 A CA -0.193 51.727 52.037 -0.195 0.000 0.784 424 A CB -0.100 18.618 19.000 -0.469 0.000 1.350 424 A HN 0.135 nan 8.150 nan 0.000 0.454 425 G N 0.209 108.939 108.800 -0.117 0.000 2.564 425 G HA2 -0.136 3.831 3.960 0.012 0.000 0.216 425 G HA3 -0.136 3.831 3.960 0.012 0.000 0.216 425 G C 1.022 175.895 174.900 -0.045 0.000 1.124 425 G CA 1.239 46.299 45.100 -0.067 0.000 0.764 425 G HN 0.931 nan 8.290 nan 0.000 0.550 426 E N -0.143 120.030 120.200 -0.046 0.000 2.217 426 E HA -0.255 4.103 4.350 0.012 0.000 0.219 426 E C 0.933 177.558 176.600 0.040 0.000 1.070 426 E CA 1.034 57.452 56.400 0.030 0.000 0.889 426 E CB -0.439 29.360 29.700 0.164 0.000 0.768 426 E HN 0.480 nan 8.360 nan 0.000 0.465 427 I N 0.022 120.617 120.570 0.042 0.000 3.023 427 I HA 0.307 4.484 4.170 0.012 0.000 0.312 427 I C -0.101 176.014 176.117 -0.002 0.000 1.056 427 I CA -0.921 60.397 61.300 0.030 0.000 1.033 427 I CB 2.314 40.346 38.000 0.052 0.000 1.233 427 I HN -0.085 nan 8.210 nan 0.000 0.462 428 T N 2.281 116.828 114.554 -0.012 0.000 2.900 428 T HA 0.313 4.671 4.350 0.012 0.000 0.295 428 T C -2.117 172.546 174.700 -0.061 0.000 1.044 428 T CA -0.876 61.191 62.100 -0.055 0.000 0.995 428 T CB 2.334 71.174 68.868 -0.047 0.000 1.072 428 T HN 0.328 nan 8.240 nan 0.000 0.473 429 P HA 0.067 nan 4.420 nan 0.000 0.216 429 P C -0.575 176.740 177.300 0.025 0.000 1.153 429 P CA 1.025 64.070 63.100 -0.092 0.000 0.844 429 P CB 0.091 31.675 31.700 -0.193 0.000 0.787 430 Y N -4.822 115.495 120.300 0.028 0.000 2.638 430 Y HA 0.620 5.177 4.550 0.011 0.000 0.335 430 Y C -0.980 174.944 175.900 0.040 0.000 1.155 430 Y CA -1.800 56.319 58.100 0.031 0.000 1.046 430 Y CB -0.185 38.293 38.460 0.030 0.000 1.303 430 Y HN -0.448 nan 8.280 nan 0.000 0.460 431 T N 3.017 117.773 114.554 0.336 0.000 2.743 431 T HA 0.475 4.832 4.350 0.012 0.000 0.293 431 T C -0.089 174.778 174.700 0.278 0.000 0.945 431 T CA -0.795 61.447 62.100 0.237 0.000 1.030 431 T CB 0.265 69.215 68.868 0.136 0.000 0.912 431 T HN 0.532 nan 8.240 nan 0.000 0.483 432 R N 1.458 122.114 120.500 0.260 0.000 2.539 432 R HA 0.226 4.574 4.340 0.012 0.000 0.275 432 R C 0.864 177.290 176.300 0.209 0.000 1.077 432 R CA -0.557 55.696 56.100 0.255 0.000 1.097 432 R CB 0.381 30.815 30.300 0.224 0.000 1.018 432 R HN 0.659 nan 8.270 nan 0.000 0.483 433 F N 2.337 122.346 119.950 0.098 0.000 2.293 433 F HA -0.131 4.403 4.527 0.012 0.000 0.300 433 F C 1.249 177.112 175.800 0.105 0.000 1.086 433 F CA 1.329 59.379 58.000 0.083 0.000 1.375 433 F CB 0.147 39.181 39.000 0.057 0.000 1.045 433 F HN 0.547 nan 8.300 nan 0.000 0.516 434 D N -0.846 119.559 120.400 0.010 0.000 2.706 434 D HA 0.031 4.678 4.640 0.012 0.000 0.236 434 D C 0.797 177.095 176.300 -0.003 0.000 1.231 434 D CA 0.182 54.142 54.000 -0.066 0.000 0.828 434 D CB -0.598 40.257 40.800 0.091 0.000 1.015 434 D HN 0.152 nan 8.370 nan 0.000 0.484 435 T N -0.266 114.299 114.554 0.018 0.000 3.252 435 T HA 0.094 4.451 4.350 0.012 0.000 0.286 435 T C -1.404 173.442 174.700 0.244 0.000 1.013 435 T CA -0.471 61.701 62.100 0.121 0.000 0.914 435 T CB -0.369 68.578 68.868 0.131 0.000 1.131 435 T HN 0.235 nan 8.240 nan 0.000 0.529 436 Y N 0.845 121.104 120.300 -0.069 0.000 2.425 436 Y HA 0.496 5.058 4.550 0.020 0.000 0.344 436 Y C -0.154 175.497 175.900 -0.414 0.000 0.969 436 Y CA -2.169 55.776 58.100 -0.259 0.000 1.052 436 Y CB 0.937 39.217 38.460 -0.301 0.000 1.215 436 Y HN -0.003 nan 8.280 nan 0.000 0.451 437 L N 3.738 124.337 121.223 -1.040 0.000 3.737 437 L HA -0.287 4.061 4.340 0.012 0.000 0.418 437 L C -0.279 176.426 176.870 -0.274 0.000 1.216 437 L CA 1.167 55.553 54.840 -0.757 0.000 0.915 437 L CB -1.303 40.158 42.059 -0.997 0.000 1.834 437 L HN 0.784 nan 8.230 nan 0.000 0.943 438 R N 0.000 120.473 120.500 -0.045 0.000 2.786 438 R HA 0.000 4.347 4.340 0.012 0.000 0.208 438 R CA 0.000 56.108 56.100 0.013 0.000 0.921 438 R CB 0.000 30.320 30.300 0.033 0.000 0.687 438 R HN 0.000 nan 8.270 nan 0.000 0.535