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 2bmh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.660 174.700 -0.067 0.000 1.109 1 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 1 T CB 0.000 68.826 68.868 -0.071 0.000 0.612 2 I N 0.426 120.967 120.570 -0.048 0.000 2.349 2 I HA 0.284 4.454 4.170 -0.000 0.000 0.302 2 I C 0.641 176.681 176.117 -0.129 0.000 1.180 2 I CA -0.096 61.186 61.300 -0.030 0.000 1.405 2 I CB -0.611 37.415 38.000 0.043 0.000 1.474 2 I HN 0.683 nan 8.210 nan 0.000 0.632 3 K N 3.360 123.649 120.400 -0.186 0.000 2.323 3 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 3 K C 0.623 177.123 176.600 -0.167 0.000 1.043 3 K CA 0.048 56.114 56.287 -0.368 0.000 0.997 3 K CB 0.585 32.916 32.500 -0.281 0.000 0.807 3 K HN 0.616 nan 8.250 nan 0.000 0.497 4 E N 1.603 121.801 120.200 -0.004 0.000 2.354 4 E HA 0.105 4.455 4.350 -0.000 0.000 0.269 4 E C -0.861 175.857 176.600 0.198 0.000 1.036 4 E CA -0.160 56.289 56.400 0.082 0.000 0.876 4 E CB 0.711 30.444 29.700 0.055 0.000 1.009 4 E HN -0.012 nan 8.360 nan 0.000 0.416 5 M N 6.464 126.192 119.600 0.214 0.000 2.108 5 M HA 0.276 4.756 4.480 -0.000 0.000 0.354 5 M C -2.039 174.355 176.300 0.157 0.000 1.229 5 M CA -1.860 53.573 55.300 0.222 0.000 1.081 5 M CB 1.009 33.727 32.600 0.197 0.000 1.606 5 M HN 0.404 nan 8.290 nan 0.000 0.467 6 P HA 0.124 nan 4.420 nan 0.000 0.274 6 P C -1.755 175.634 177.300 0.147 0.000 1.260 6 P CA -0.305 62.870 63.100 0.126 0.000 0.793 6 P CB 0.720 32.491 31.700 0.118 0.000 1.048 7 Q N -0.410 119.445 119.800 0.091 0.000 2.438 7 Q HA 0.421 4.761 4.340 -0.000 0.000 0.272 7 Q C -2.868 173.130 176.000 -0.003 0.000 0.994 7 Q CA -1.557 54.298 55.803 0.087 0.000 0.887 7 Q CB 1.932 30.710 28.738 0.067 0.000 1.432 7 Q HN 0.189 nan 8.270 nan 0.000 0.392 8 P HA 0.147 nan 4.420 nan 0.000 0.277 8 P C -1.474 175.794 177.300 -0.054 0.000 1.276 8 P CA -0.468 62.589 63.100 -0.071 0.000 0.788 8 P CB 0.415 32.079 31.700 -0.059 0.000 1.114 9 K N -0.809 119.560 120.400 -0.051 0.000 2.414 9 K HA 0.373 4.693 4.320 -0.000 0.000 0.272 9 K C -0.031 176.521 176.600 -0.081 0.000 0.993 9 K CA -0.213 56.013 56.287 -0.102 0.000 0.964 9 K CB -0.445 31.955 32.500 -0.167 0.000 0.925 9 K HN 0.475 nan 8.250 nan 0.000 0.487 10 T N -1.259 113.201 114.554 -0.157 0.000 2.950 10 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 10 T C -0.427 174.141 174.700 -0.220 0.000 1.035 10 T CA -0.921 61.151 62.100 -0.045 0.000 1.028 10 T CB 0.490 69.333 68.868 -0.041 0.000 1.109 10 T HN 0.433 nan 8.240 nan 0.000 0.514 11 F N 1.191 121.106 119.950 -0.058 0.000 2.627 11 F HA 0.595 5.122 4.527 -0.000 0.000 0.329 11 F C 1.496 177.279 175.800 -0.030 0.000 1.378 11 F CA -0.222 57.756 58.000 -0.037 0.000 1.134 11 F CB 0.046 39.028 39.000 -0.029 0.000 1.229 11 F HN 1.279 nan 8.300 nan 0.000 0.537 12 G N 1.489 110.323 108.800 0.057 0.000 2.527 12 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.268 12 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.268 12 G C 0.988 175.914 174.900 0.043 0.000 1.175 12 G CA 0.508 45.631 45.100 0.037 0.000 0.962 12 G HN 0.424 nan 8.290 nan 0.000 0.560 13 E N 0.311 120.533 120.200 0.038 0.000 2.409 13 E HA 0.174 4.524 4.350 -0.000 0.000 0.198 13 E C 2.275 178.897 176.600 0.036 0.000 1.024 13 E CA 1.170 57.588 56.400 0.030 0.000 0.861 13 E CB -0.038 29.676 29.700 0.024 0.000 0.788 13 E HN 0.445 nan 8.360 nan 0.000 0.521 14 L N 0.244 121.501 121.223 0.058 0.000 2.418 14 L HA 0.066 4.405 4.340 -0.000 0.000 0.218 14 L C 0.204 177.103 176.870 0.049 0.000 1.125 14 L CA 0.689 55.559 54.840 0.050 0.000 0.835 14 L CB -0.199 41.895 42.059 0.059 0.000 0.953 14 L HN -0.053 nan 8.230 nan 0.000 0.454 15 K N -0.595 119.848 120.400 0.072 0.000 1.888 15 K HA -0.336 3.984 4.320 -0.000 0.000 0.330 15 K C 0.874 177.516 176.600 0.070 0.000 1.719 15 K CA 1.719 58.026 56.287 0.035 0.000 0.669 15 K CB -1.544 30.934 32.500 -0.036 0.000 0.941 15 K HN 0.302 nan 8.250 nan 0.000 0.795 16 N N 1.216 119.828 118.700 -0.147 0.000 2.521 16 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 16 N C 1.428 176.799 175.510 -0.232 0.000 1.146 16 N CA 0.435 53.315 53.050 -0.283 0.000 0.893 16 N CB -0.030 37.876 38.487 -0.968 0.000 0.975 16 N HN 0.313 nan 8.380 nan 0.000 0.451 17 L N 1.860 123.014 121.223 -0.115 0.000 1.997 17 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 17 L C -0.934 175.898 176.870 -0.062 0.000 1.074 17 L CA 2.124 56.971 54.840 0.011 0.000 0.763 17 L CB -1.168 40.892 42.059 0.001 0.000 0.890 17 L HN 0.077 nan 8.230 nan 0.000 0.434 18 P HA -0.142 nan 4.420 nan 0.000 0.223 18 P C 2.040 179.146 177.300 -0.324 0.000 1.144 18 P CA 1.115 63.909 63.100 -0.510 0.000 0.783 18 P CB -0.064 30.876 31.700 -1.266 0.000 0.771 19 L N -1.485 119.658 121.223 -0.133 0.000 2.127 19 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 19 L C 1.363 178.291 176.870 0.097 0.000 1.089 19 L CA 1.154 56.043 54.840 0.082 0.000 0.757 19 L CB -0.738 41.481 42.059 0.266 0.000 0.899 19 L HN 0.087 nan 8.230 nan 0.000 0.434 20 L N -4.584 116.710 121.223 0.119 0.000 2.872 20 L HA 0.265 4.605 4.340 -0.000 0.000 0.245 20 L C 0.643 177.518 176.870 0.008 0.000 1.211 20 L CA 0.289 55.157 54.840 0.046 0.000 1.013 20 L CB -0.906 41.160 42.059 0.010 0.000 1.326 20 L HN 0.003 nan 8.230 nan 0.000 0.525 21 N N 1.425 120.113 118.700 -0.020 0.000 3.178 21 N HA 0.103 4.843 4.740 -0.000 0.000 0.300 21 N C -0.472 175.020 175.510 -0.031 0.000 1.242 21 N CA 0.321 53.348 53.050 -0.038 0.000 1.192 21 N CB 0.274 38.714 38.487 -0.079 0.000 1.463 21 N HN 0.542 nan 8.380 nan 0.000 0.539 22 T N -1.009 113.533 114.554 -0.020 0.000 2.816 22 T HA 0.091 4.441 4.350 -0.000 0.000 0.299 22 T C 0.287 174.978 174.700 -0.016 0.000 1.230 22 T CA -0.672 61.418 62.100 -0.018 0.000 1.007 22 T CB 1.116 69.975 68.868 -0.015 0.000 1.289 22 T HN 0.331 nan 8.240 nan 0.000 0.508 23 D N 0.933 121.323 120.400 -0.017 0.000 2.336 23 D HA 0.072 4.712 4.640 -0.000 0.000 0.229 23 D C 0.087 176.376 176.300 -0.018 0.000 1.061 23 D CA 0.064 54.054 54.000 -0.017 0.000 0.875 23 D CB 0.197 40.986 40.800 -0.018 0.000 0.904 23 D HN 0.471 nan 8.370 nan 0.000 0.525 24 K N 0.549 120.938 120.400 -0.018 0.000 3.098 24 K HA 0.239 4.559 4.320 -0.000 0.000 0.170 24 K C -2.298 174.293 176.600 -0.016 0.000 1.106 24 K CA -1.386 54.889 56.287 -0.019 0.000 0.864 24 K CB 2.154 34.638 32.500 -0.026 0.000 1.047 24 K HN -0.175 nan 8.250 nan 0.000 0.609 25 P HA -0.178 nan 4.420 nan 0.000 0.214 25 P C 1.402 178.675 177.300 -0.046 0.000 1.163 25 P CA 0.793 63.871 63.100 -0.035 0.000 0.883 25 P CB 0.313 31.992 31.700 -0.034 0.000 0.788 26 V N -0.289 119.615 119.914 -0.017 0.000 2.332 26 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 26 V C 2.472 178.582 176.094 0.027 0.000 1.055 26 V CA 1.892 64.193 62.300 0.001 0.000 1.038 26 V CB -1.367 30.484 31.823 0.047 0.000 0.651 26 V HN 0.169 nan 8.190 nan 0.000 0.450 27 Q N -0.493 119.334 119.800 0.046 0.000 2.167 27 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 27 Q C 2.363 178.383 176.000 0.034 0.000 0.970 27 Q CA 1.537 57.385 55.803 0.075 0.000 0.855 27 Q CB -0.330 28.444 28.738 0.059 0.000 0.911 27 Q HN 0.701 nan 8.270 nan 0.000 0.438 28 A N 0.578 123.397 122.820 -0.001 0.000 1.897 28 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 28 A C 1.982 179.541 177.584 -0.041 0.000 1.181 28 A CA 0.799 52.826 52.037 -0.017 0.000 0.620 28 A CB -0.495 18.492 19.000 -0.023 0.000 0.821 28 A HN 0.281 nan 8.150 nan 0.000 0.443 29 L N -1.073 120.109 121.223 -0.069 0.000 2.131 29 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 29 L C 2.744 179.614 176.870 -0.001 0.000 1.092 29 L CA 1.228 56.014 54.840 -0.091 0.000 0.759 29 L CB -0.452 41.473 42.059 -0.224 0.000 0.903 29 L HN 0.430 nan 8.230 nan 0.000 0.435 30 M N -0.886 118.720 119.600 0.011 0.000 2.175 30 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 30 M C 2.215 178.526 176.300 0.018 0.000 1.063 30 M CA 1.408 56.728 55.300 0.033 0.000 1.119 30 M CB -0.168 32.461 32.600 0.048 0.000 1.377 30 M HN 0.064 nan 8.290 nan 0.000 0.415 31 K N 0.719 121.117 120.400 -0.002 0.000 2.025 31 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 31 K C 1.789 178.351 176.600 -0.065 0.000 1.049 31 K CA 1.400 57.675 56.287 -0.019 0.000 0.933 31 K CB -0.652 31.838 32.500 -0.017 0.000 0.714 31 K HN 0.403 nan 8.250 nan 0.000 0.438 32 I N 1.307 121.802 120.570 -0.126 0.000 2.264 32 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 32 I C 2.452 178.385 176.117 -0.308 0.000 1.111 32 I CA 1.120 62.238 61.300 -0.304 0.000 1.382 32 I CB -0.440 37.253 38.000 -0.513 0.000 1.060 32 I HN 0.050 nan 8.210 nan 0.000 0.418 33 A N 0.640 123.436 122.820 -0.041 0.000 1.902 33 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 33 A C 1.987 179.613 177.584 0.070 0.000 1.181 33 A CA 1.953 54.102 52.037 0.187 0.000 0.623 33 A CB -0.550 18.585 19.000 0.226 0.000 0.818 33 A HN 0.341 nan 8.150 nan 0.000 0.443 34 D N -0.167 120.246 120.400 0.021 0.000 2.123 34 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 34 D C 1.942 178.242 176.300 -0.000 0.000 0.992 34 D CA 1.660 55.669 54.000 0.014 0.000 0.833 34 D CB -0.326 40.477 40.800 0.005 0.000 0.954 34 D HN 0.690 nan 8.370 nan 0.000 0.455 35 E N 0.026 120.206 120.200 -0.034 0.000 2.016 35 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 35 E C 2.044 178.624 176.600 -0.033 0.000 0.985 35 E CA 0.518 56.892 56.400 -0.043 0.000 0.802 35 E CB -0.037 29.618 29.700 -0.076 0.000 0.762 35 E HN 0.083 nan 8.360 nan 0.000 0.448 36 L N -0.417 120.766 121.223 -0.068 0.000 2.291 36 L HA 0.119 4.459 4.340 -0.000 0.000 0.214 36 L C 1.171 178.090 176.870 0.082 0.000 1.120 36 L CA 1.339 56.171 54.840 -0.014 0.000 0.799 36 L CB -0.722 41.278 42.059 -0.097 0.000 0.925 36 L HN 0.313 nan 8.230 nan 0.000 0.446 37 G N -0.145 108.714 108.800 0.099 0.000 2.526 37 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.250 37 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.250 37 G C 0.532 175.512 174.900 0.134 0.000 1.289 37 G CA -0.071 45.093 45.100 0.105 0.000 0.947 37 G HN 0.350 nan 8.290 nan 0.000 0.517 38 E N -0.663 119.579 120.200 0.071 0.000 2.501 38 E HA 0.151 4.501 4.350 -0.000 0.000 0.203 38 E C 1.031 177.594 176.600 -0.061 0.000 1.072 38 E CA 1.314 57.723 56.400 0.015 0.000 0.885 38 E CB 0.425 30.124 29.700 -0.003 0.000 0.813 38 E HN 1.119 nan 8.360 nan 0.000 0.556 39 I N 0.179 120.733 120.570 -0.026 0.000 2.744 39 I HA 0.310 4.479 4.170 -0.000 0.000 0.285 39 I C -1.919 174.226 176.117 0.047 0.000 1.530 39 I CA -1.105 60.102 61.300 -0.154 0.000 1.064 39 I CB 1.178 38.924 38.000 -0.424 0.000 1.429 39 I HN 0.074 nan 8.210 nan 0.000 0.425 40 F N 5.398 125.351 119.950 0.005 0.000 2.619 40 F HA 0.568 5.095 4.527 -0.000 0.000 0.308 40 F C -1.298 174.587 175.800 0.141 0.000 1.097 40 F CA -0.998 57.042 58.000 0.066 0.000 0.953 40 F CB 1.200 40.250 39.000 0.082 0.000 1.287 40 F HN 0.333 nan 8.300 nan 0.000 0.446 41 K N 2.814 123.422 120.400 0.347 0.000 2.258 41 K HA 0.405 4.725 4.320 -0.000 0.000 0.284 41 K C -2.045 174.812 176.600 0.427 0.000 1.051 41 K CA -0.361 56.089 56.287 0.272 0.000 0.923 41 K CB 0.704 33.304 32.500 0.168 0.000 1.046 41 K HN 0.771 nan 8.250 nan 0.000 0.474 42 F N 3.739 123.863 119.950 0.291 0.000 2.427 42 F HA 0.271 4.798 4.527 -0.000 0.000 0.348 42 F C -0.473 175.441 175.800 0.190 0.000 1.125 42 F CA -0.550 57.638 58.000 0.314 0.000 0.989 42 F CB 1.379 40.665 39.000 0.476 0.000 1.165 42 F HN 0.579 nan 8.300 nan 0.000 0.442 43 E N 4.416 124.529 120.200 -0.144 0.000 2.195 43 E HA 0.771 5.120 4.350 -0.000 0.000 0.271 43 E C -1.459 175.062 176.600 -0.132 0.000 0.923 43 E CA -0.842 55.523 56.400 -0.058 0.000 0.790 43 E CB 1.760 31.437 29.700 -0.039 0.000 1.155 43 E HN 0.770 nan 8.360 nan 0.000 0.402 44 A N 4.119 126.948 122.820 0.014 0.000 2.437 44 A HA 0.565 4.885 4.320 -0.000 0.000 0.292 44 A C -2.239 175.362 177.584 0.028 0.000 1.173 44 A CA -1.423 50.634 52.037 0.034 0.000 0.785 44 A CB 0.903 19.976 19.000 0.122 0.000 1.351 44 A HN 0.518 nan 8.150 nan 0.000 0.431 45 P HA -0.170 nan 4.420 nan 0.000 0.214 45 P C 0.925 178.239 177.300 0.024 0.000 1.164 45 P CA 2.554 65.668 63.100 0.024 0.000 0.942 45 P CB 0.175 31.890 31.700 0.026 0.000 0.791 46 G N -1.785 107.032 108.800 0.028 0.000 4.757 46 G HA2 0.427 4.387 3.960 -0.000 0.000 0.303 46 G HA3 0.427 4.387 3.960 -0.000 0.000 0.303 46 G C -0.395 174.521 174.900 0.026 0.000 1.318 46 G CA -0.106 45.008 45.100 0.023 0.000 1.020 46 G HN 0.125 nan 8.290 nan 0.000 0.589 47 R N -0.155 120.368 120.500 0.038 0.000 2.633 47 R HA 0.473 4.813 4.340 -0.000 0.000 0.256 47 R C -1.930 174.412 176.300 0.071 0.000 1.131 47 R CA -0.337 55.790 56.100 0.046 0.000 0.994 47 R CB 1.714 32.044 30.300 0.050 0.000 1.261 47 R HN 0.012 nan 8.270 nan 0.000 0.446 48 V N 2.871 122.822 119.914 0.062 0.000 2.588 48 V HA 0.673 4.792 4.120 -0.000 0.000 0.304 48 V C -0.536 175.595 176.094 0.062 0.000 1.042 48 V CA -0.611 61.738 62.300 0.081 0.000 0.877 48 V CB 2.187 34.044 31.823 0.057 0.000 0.996 48 V HN 0.870 nan 8.190 nan 0.000 0.425 49 T N 3.950 118.563 114.554 0.098 0.000 2.900 49 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 49 T C -0.585 174.071 174.700 -0.075 0.000 1.044 49 T CA -0.802 61.267 62.100 -0.053 0.000 0.995 49 T CB 1.963 70.737 68.868 -0.156 0.000 1.072 49 T HN 0.568 nan 8.240 nan 0.000 0.473 50 R N 1.096 121.439 120.500 -0.262 0.000 2.409 50 R HA 0.465 4.805 4.340 -0.000 0.000 0.313 50 R C -1.404 174.591 176.300 -0.508 0.000 0.953 50 R CA -0.626 55.321 56.100 -0.255 0.000 0.849 50 R CB 1.053 31.243 30.300 -0.183 0.000 1.171 50 R HN 0.558 nan 8.270 nan 0.000 0.458 51 Y N 3.369 123.327 120.300 -0.571 0.000 2.327 51 Y HA 0.296 4.846 4.550 -0.000 0.000 0.336 51 Y C -0.194 175.366 175.900 -0.567 0.000 1.035 51 Y CA -0.677 57.026 58.100 -0.661 0.000 1.165 51 Y CB 0.888 38.735 38.460 -1.023 0.000 1.181 51 Y HN 0.257 nan 8.280 nan 0.000 0.494 52 L N 2.261 123.297 121.223 -0.312 0.000 2.309 52 L HA 0.423 4.762 4.340 -0.000 0.000 0.282 52 L C 0.631 177.393 176.870 -0.180 0.000 1.036 52 L CA 0.393 55.077 54.840 -0.260 0.000 0.806 52 L CB 1.829 43.711 42.059 -0.296 0.000 1.220 52 L HN 0.642 nan 8.230 nan 0.000 0.429 53 S N -0.969 114.662 115.700 -0.115 0.000 2.787 53 S HA 0.132 4.602 4.470 -0.000 0.000 0.255 53 S C 0.220 174.806 174.600 -0.023 0.000 1.051 53 S CA -0.260 57.907 58.200 -0.055 0.000 1.124 53 S CB 0.490 63.691 63.200 0.001 0.000 1.104 53 S HN 0.674 nan 8.310 nan 0.000 0.623 54 S N 1.005 116.683 115.700 -0.038 0.000 2.501 54 S HA 0.433 4.903 4.470 -0.000 0.000 0.301 54 S C 0.653 175.253 174.600 0.001 0.000 1.096 54 S CA -0.602 57.597 58.200 -0.002 0.000 1.063 54 S CB 1.754 64.952 63.200 -0.003 0.000 1.042 54 S HN 0.081 nan 8.310 nan 0.000 0.494 55 Q N 1.934 121.758 119.800 0.040 0.000 2.124 55 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 55 Q C 2.072 178.087 176.000 0.025 0.000 0.977 55 Q CA 1.353 57.188 55.803 0.053 0.000 0.850 55 Q CB -0.288 28.488 28.738 0.064 0.000 0.901 55 Q HN 0.900 nan 8.270 nan 0.000 0.429 56 R N 0.081 120.591 120.500 0.017 0.000 2.096 56 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 56 R C 2.374 178.674 176.300 -0.001 0.000 1.139 56 R CA 1.637 57.746 56.100 0.015 0.000 0.952 56 R CB -0.325 29.989 30.300 0.024 0.000 0.854 56 R HN 0.343 nan 8.270 nan 0.000 0.436 57 L N 0.043 121.249 121.223 -0.028 0.000 2.162 57 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 57 L C 2.470 179.259 176.870 -0.136 0.000 1.086 57 L CA 0.568 55.365 54.840 -0.073 0.000 0.778 57 L CB -0.166 41.827 42.059 -0.111 0.000 0.928 57 L HN 0.225 nan 8.230 nan 0.000 0.446 58 I N 0.672 121.167 120.570 -0.125 0.000 2.394 58 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 58 I C 2.544 178.563 176.117 -0.164 0.000 1.136 58 I CA 1.128 62.330 61.300 -0.163 0.000 1.425 58 I CB -0.150 37.782 38.000 -0.112 0.000 1.079 58 I HN 0.327 nan 8.210 nan 0.000 0.425 59 K N 0.803 121.147 120.400 -0.093 0.000 2.283 59 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 59 K C 1.554 178.046 176.600 -0.180 0.000 1.048 59 K CA 1.251 57.457 56.287 -0.136 0.000 0.948 59 K CB -0.186 32.362 32.500 0.080 0.000 0.742 59 K HN 0.365 nan 8.250 nan 0.000 0.458 60 E N 0.708 120.836 120.200 -0.120 0.000 2.122 60 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 60 E C 2.049 178.566 176.600 -0.138 0.000 0.977 60 E CA 0.655 57.020 56.400 -0.058 0.000 0.820 60 E CB 0.033 29.729 29.700 -0.007 0.000 0.770 60 E HN 0.489 nan 8.360 nan 0.000 0.462 61 A N 0.471 123.059 122.820 -0.387 0.000 2.015 61 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 61 A C 2.130 179.510 177.584 -0.340 0.000 1.163 61 A CA 0.822 52.412 52.037 -0.745 0.000 0.646 61 A CB -0.496 18.104 19.000 -0.667 0.000 0.806 61 A HN 0.340 nan 8.150 nan 0.000 0.448 62 C N 0.371 119.521 119.300 -0.250 0.000 2.539 62 C HA 0.094 4.553 4.460 -0.000 0.000 0.271 62 C C 0.787 175.726 174.990 -0.085 0.000 1.412 62 C CA -0.317 58.585 59.018 -0.193 0.000 1.729 62 C CB -1.857 25.581 27.740 -0.504 0.000 1.739 62 C HN 0.571 nan 8.230 nan 0.000 0.570 63 D N 1.138 121.550 120.400 0.020 0.000 2.374 63 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 63 D C 1.093 177.456 176.300 0.106 0.000 1.229 63 D CA 0.178 54.228 54.000 0.083 0.000 0.895 63 D CB 0.321 41.193 40.800 0.119 0.000 1.046 63 D HN 0.419 nan 8.370 nan 0.000 0.498 64 E N 1.169 121.402 120.200 0.056 0.000 2.331 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 64 E C 1.538 178.119 176.600 -0.032 0.000 1.008 64 E CA 0.914 57.324 56.400 0.018 0.000 0.843 64 E CB 0.124 29.834 29.700 0.018 0.000 0.761 64 E HN 0.533 nan 8.360 nan 0.000 0.507 65 S N -0.064 115.616 115.700 -0.033 0.000 2.496 65 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 65 S C 1.753 176.261 174.600 -0.154 0.000 0.996 65 S CA 0.122 58.278 58.200 -0.074 0.000 0.927 65 S CB 0.244 63.416 63.200 -0.046 0.000 0.774 65 S HN 0.138 nan 8.310 nan 0.000 0.524 66 R N -0.791 119.590 120.500 -0.198 0.000 2.257 66 R HA 0.433 4.773 4.340 -0.000 0.000 0.195 66 R C -0.792 174.999 176.300 -0.848 0.000 0.921 66 R CA 0.292 56.092 56.100 -0.500 0.000 1.069 66 R CB 0.410 30.393 30.300 -0.529 0.000 1.115 66 R HN 0.359 nan 8.270 nan 0.000 0.571 67 F N -0.190 119.648 119.950 -0.187 0.000 2.576 67 F HA 0.375 4.902 4.527 -0.000 0.000 0.313 67 F C -0.392 175.219 175.800 -0.316 0.000 1.078 67 F CA -1.298 56.538 58.000 -0.274 0.000 0.921 67 F CB 1.943 40.831 39.000 -0.187 0.000 1.232 67 F HN -0.243 nan 8.300 nan 0.000 0.459 68 D N 0.847 121.035 120.400 -0.353 0.000 2.523 68 D HA 0.256 4.895 4.640 -0.000 0.000 0.236 68 D C -1.173 175.073 176.300 -0.089 0.000 1.094 68 D CA -0.878 52.948 54.000 -0.290 0.000 0.942 68 D CB 1.911 42.465 40.800 -0.411 0.000 1.447 68 D HN 0.493 nan 8.370 nan 0.000 0.479 69 K N 1.552 121.981 120.400 0.050 0.000 2.451 69 K HA 0.122 4.442 4.320 -0.000 0.000 0.280 69 K C -0.556 176.232 176.600 0.314 0.000 1.020 69 K CA -0.129 56.219 56.287 0.102 0.000 1.008 69 K CB 0.281 32.744 32.500 -0.062 0.000 0.917 69 K HN 0.367 nan 8.250 nan 0.000 0.478 70 N N 3.800 122.634 118.700 0.222 0.000 2.370 70 N HA 0.253 4.993 4.740 -0.000 0.000 0.303 70 N C -1.365 173.996 175.510 -0.248 0.000 1.103 70 N CA -0.732 52.428 53.050 0.184 0.000 0.848 70 N CB 0.970 39.611 38.487 0.256 0.000 1.235 70 N HN 0.534 nan 8.380 nan 0.000 0.496 71 L N 2.703 123.547 121.223 -0.631 0.000 2.295 71 L HA 0.297 4.637 4.340 -0.000 0.000 0.288 71 L C 0.722 177.362 176.870 -0.384 0.000 1.079 71 L CA -0.653 53.788 54.840 -0.665 0.000 0.830 71 L CB 0.278 41.721 42.059 -1.027 0.000 1.200 71 L HN 0.684 nan 8.230 nan 0.000 0.438 72 S N 1.569 117.092 115.700 -0.295 0.000 2.612 72 S HA -0.047 4.423 4.470 -0.000 0.000 0.253 72 S C 0.864 175.299 174.600 -0.275 0.000 1.346 72 S CA -0.345 57.721 58.200 -0.224 0.000 0.976 72 S CB 0.985 64.079 63.200 -0.176 0.000 0.949 72 S HN 0.622 nan 8.310 nan 0.000 0.584 73 Q N 0.893 120.531 119.800 -0.269 0.000 2.084 73 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 73 Q C 2.288 177.930 176.000 -0.597 0.000 0.978 73 Q CA 2.229 57.766 55.803 -0.443 0.000 0.844 73 Q CB -1.184 27.333 28.738 -0.368 0.000 0.898 73 Q HN 0.895 nan 8.270 nan 0.000 0.426 74 A N -0.258 122.384 122.820 -0.297 0.000 1.908 74 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 74 A C 1.962 179.487 177.584 -0.100 0.000 1.181 74 A CA 1.469 53.450 52.037 -0.094 0.000 0.627 74 A CB -0.746 18.266 19.000 0.020 0.000 0.818 74 A HN 0.426 nan 8.150 nan 0.000 0.445 75 L N -0.314 120.790 121.223 -0.197 0.000 2.083 75 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 75 L C 2.318 179.032 176.870 -0.260 0.000 1.083 75 L CA 1.894 56.587 54.840 -0.244 0.000 0.752 75 L CB -0.460 41.366 42.059 -0.389 0.000 0.899 75 L HN 0.345 nan 8.230 nan 0.000 0.433 76 K N -1.817 118.395 120.400 -0.314 0.000 2.148 76 K HA -0.137 4.182 4.320 -0.000 0.000 0.204 76 K C 1.999 178.534 176.600 -0.108 0.000 1.050 76 K CA 1.044 57.169 56.287 -0.270 0.000 0.942 76 K CB -0.169 32.136 32.500 -0.326 0.000 0.724 76 K HN 0.104 nan 8.250 nan 0.000 0.446 77 F N 0.531 120.421 119.950 -0.100 0.000 2.128 77 F HA -0.127 4.400 4.527 -0.000 0.000 0.295 77 F C 2.227 177.972 175.800 -0.092 0.000 1.100 77 F CA 0.519 58.482 58.000 -0.061 0.000 1.260 77 F CB -0.919 38.056 39.000 -0.042 0.000 1.009 77 F HN -0.264 nan 8.300 nan 0.000 0.476 78 V N 0.187 120.111 119.914 0.017 0.000 2.594 78 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 78 V C 2.461 178.193 176.094 -0.602 0.000 1.069 78 V CA 1.704 63.774 62.300 -0.384 0.000 1.082 78 V CB -0.814 30.908 31.823 -0.168 0.000 0.680 78 V HN 0.226 nan 8.190 nan 0.000 0.469 79 R N 0.308 120.632 120.500 -0.294 0.000 2.193 79 R HA -0.173 4.167 4.340 -0.000 0.000 0.229 79 R C 1.794 177.962 176.300 -0.220 0.000 1.110 79 R CA 1.470 57.405 56.100 -0.275 0.000 0.988 79 R CB -0.291 29.883 30.300 -0.210 0.000 0.871 79 R HN 0.483 nan 8.270 nan 0.000 0.458 80 D N -0.253 120.098 120.400 -0.083 0.000 2.218 80 D HA -0.170 4.469 4.640 -0.000 0.000 0.204 80 D C 1.223 177.592 176.300 0.115 0.000 0.976 80 D CA 1.364 55.425 54.000 0.102 0.000 0.853 80 D CB 0.035 41.063 40.800 0.380 0.000 0.939 80 D HN 0.509 nan 8.370 nan 0.000 0.481 81 F N -1.984 118.001 119.950 0.057 0.000 2.778 81 F HA 0.548 5.075 4.527 -0.000 0.000 0.314 81 F C 1.774 177.620 175.800 0.077 0.000 1.073 81 F CA -0.256 57.759 58.000 0.025 0.000 1.218 81 F CB -0.169 38.791 39.000 -0.066 0.000 1.037 81 F HN -0.125 nan 8.300 nan 0.000 0.594 82 A N 1.000 123.658 122.820 -0.269 0.000 2.195 82 A HA 0.559 4.879 4.320 -0.000 0.000 0.210 82 A C 1.915 179.248 177.584 -0.418 0.000 1.165 82 A CA 0.637 52.590 52.037 -0.140 0.000 0.806 82 A CB -1.296 17.590 19.000 -0.190 0.000 0.847 82 A HN 0.786 nan 8.150 nan 0.000 0.482 83 G N 1.307 109.686 108.800 -0.701 0.000 2.614 83 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.303 83 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.303 83 G C 0.133 174.675 174.900 -0.597 0.000 1.270 83 G CA 0.579 45.030 45.100 -1.082 0.000 0.988 83 G HN 0.950 nan 8.290 nan 0.000 0.551 84 D N 1.483 121.579 120.400 -0.507 0.000 3.060 84 D HA 0.473 5.113 4.640 -0.000 0.000 0.245 84 D C 0.987 177.268 176.300 -0.031 0.000 1.274 84 D CA 0.636 54.542 54.000 -0.157 0.000 0.864 84 D CB -0.369 40.406 40.800 -0.042 0.000 1.073 84 D HN 0.794 nan 8.370 nan 0.000 0.473 85 G N -0.201 108.572 108.800 -0.046 0.000 2.616 85 G HA2 0.246 4.206 3.960 -0.000 0.000 0.268 85 G HA3 0.246 4.206 3.960 -0.000 0.000 0.268 85 G C 1.091 176.063 174.900 0.120 0.000 1.213 85 G CA -0.782 44.342 45.100 0.040 0.000 0.926 85 G HN 0.282 nan 8.290 nan 0.000 0.523 86 L N -0.550 120.761 121.223 0.147 0.000 2.089 86 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 86 L C 2.502 179.606 176.870 0.389 0.000 1.079 86 L CA 1.358 56.365 54.840 0.277 0.000 0.758 86 L CB -0.331 41.857 42.059 0.215 0.000 0.891 86 L HN 0.572 nan 8.230 nan 0.000 0.433 87 F N 0.773 120.782 119.950 0.099 0.000 2.206 87 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 87 F C 2.302 178.069 175.800 -0.055 0.000 1.090 87 F CA 1.610 59.632 58.000 0.035 0.000 1.323 87 F CB -0.080 38.931 39.000 0.020 0.000 1.028 87 F HN 0.051 nan 8.300 nan 0.000 0.492 88 T N -2.095 112.443 114.554 -0.026 0.000 3.243 88 T HA 0.356 4.706 4.350 -0.000 0.000 0.264 88 T C 0.303 174.840 174.700 -0.272 0.000 1.000 88 T CA -0.294 61.658 62.100 -0.247 0.000 0.901 88 T CB -0.354 68.389 68.868 -0.208 0.000 1.083 88 T HN -0.010 nan 8.240 nan 0.000 0.559 89 S N 0.514 116.118 115.700 -0.160 0.000 2.681 89 S HA 0.638 5.108 4.470 -0.000 0.000 0.299 89 S C -0.835 173.605 174.600 -0.268 0.000 1.113 89 S CA -0.963 57.174 58.200 -0.105 0.000 1.013 89 S CB 0.833 64.162 63.200 0.214 0.000 1.076 89 S HN 0.556 nan 8.310 nan 0.000 0.534 90 W N 0.706 121.873 121.300 -0.222 0.000 2.375 90 W HA 0.278 4.938 4.660 -0.000 0.000 0.336 90 W C 1.532 177.810 176.519 -0.401 0.000 1.160 90 W CA -0.459 56.666 57.345 -0.367 0.000 1.266 90 W CB 0.313 29.388 29.460 -0.641 0.000 1.195 90 W HN 0.616 nan 8.180 nan 0.000 0.599 91 T N 0.193 114.659 114.554 -0.146 0.000 2.849 91 T HA -0.253 4.097 4.350 -0.000 0.000 0.270 91 T C 1.038 175.770 174.700 0.053 0.000 1.066 91 T CA 1.884 63.750 62.100 -0.389 0.000 1.130 91 T CB -0.430 68.252 68.868 -0.310 0.000 0.864 91 T HN 0.527 nan 8.240 nan 0.000 0.481 92 H N -0.097 119.016 119.070 0.073 0.000 2.539 92 H HA 0.453 5.009 4.556 -0.000 0.000 0.267 92 H C 0.603 176.009 175.328 0.131 0.000 0.982 92 H CA -0.335 55.764 56.048 0.086 0.000 1.146 92 H CB -0.008 29.763 29.762 0.014 0.000 1.382 92 H HN 0.276 nan 8.280 nan 0.000 0.577 93 E N 1.550 121.813 120.200 0.105 0.000 2.289 93 E HA 0.027 4.377 4.350 -0.000 0.000 0.278 93 E C 0.460 177.188 176.600 0.213 0.000 1.032 93 E CA -0.499 55.983 56.400 0.137 0.000 0.854 93 E CB 0.944 30.734 29.700 0.150 0.000 1.046 93 E HN 0.126 nan 8.360 nan 0.000 0.409 94 K N 1.866 122.360 120.400 0.156 0.000 2.113 94 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 94 K C 1.109 177.794 176.600 0.141 0.000 1.047 94 K CA 1.439 57.813 56.287 0.145 0.000 0.928 94 K CB -0.201 32.360 32.500 0.101 0.000 0.716 94 K HN 0.441 nan 8.250 nan 0.000 0.446 95 N N -1.179 117.601 118.700 0.134 0.000 2.453 95 N HA -0.135 4.604 4.740 -0.000 0.000 0.183 95 N C 1.265 176.838 175.510 0.105 0.000 1.041 95 N CA 0.492 53.604 53.050 0.104 0.000 0.900 95 N CB -0.076 38.469 38.487 0.096 0.000 0.961 95 N HN 0.283 nan 8.380 nan 0.000 0.443 96 W N 2.144 123.483 121.300 0.066 0.000 2.413 96 W HA -0.045 4.615 4.660 -0.000 0.000 0.315 96 W C 1.768 178.355 176.519 0.113 0.000 1.186 96 W CA 1.173 58.563 57.345 0.075 0.000 1.326 96 W CB -0.023 29.467 29.460 0.050 0.000 1.153 96 W HN -0.181 nan 8.180 nan 0.000 0.489 97 K N 0.458 120.947 120.400 0.148 0.000 2.044 97 K HA -0.225 4.094 4.320 -0.000 0.000 0.210 97 K C 1.993 178.536 176.600 -0.096 0.000 1.049 97 K CA 2.121 58.404 56.287 -0.007 0.000 0.927 97 K CB -0.480 32.148 32.500 0.213 0.000 0.713 97 K HN 0.107 nan 8.250 nan 0.000 0.443 98 K N 0.686 121.071 120.400 -0.024 0.000 2.001 98 K HA -0.171 4.148 4.320 -0.000 0.000 0.214 98 K C 2.390 178.951 176.600 -0.064 0.000 1.050 98 K CA 1.601 57.877 56.287 -0.019 0.000 0.934 98 K CB -0.343 32.165 32.500 0.015 0.000 0.718 98 K HN 0.207 nan 8.250 nan 0.000 0.443 99 A N 1.239 124.000 122.820 -0.098 0.000 1.933 99 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 99 A C 2.095 179.592 177.584 -0.145 0.000 1.175 99 A CA 1.637 53.620 52.037 -0.089 0.000 0.628 99 A CB -0.843 18.112 19.000 -0.075 0.000 0.814 99 A HN 0.450 nan 8.150 nan 0.000 0.444 100 H N 0.211 119.015 119.070 -0.442 0.000 2.353 100 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 100 H C 1.646 176.840 175.328 -0.223 0.000 1.090 100 H CA 1.847 57.604 56.048 -0.484 0.000 1.327 100 H CB -0.077 29.015 29.762 -1.116 0.000 1.383 100 H HN 0.403 nan 8.280 nan 0.000 0.508 101 N N 0.703 119.294 118.700 -0.182 0.000 2.142 101 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 101 N C 2.355 177.800 175.510 -0.109 0.000 1.023 101 N CA 1.010 53.987 53.050 -0.121 0.000 0.852 101 N CB -0.245 38.237 38.487 -0.008 0.000 0.998 101 N HN 0.424 nan 8.380 nan 0.000 0.424 102 I N 0.187 120.715 120.570 -0.071 0.000 2.202 102 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 102 I C 1.562 177.663 176.117 -0.027 0.000 1.091 102 I CA 0.736 62.017 61.300 -0.030 0.000 1.368 102 I CB -0.026 37.976 38.000 0.002 0.000 1.058 102 I HN 0.038 nan 8.210 nan 0.000 0.410 103 L N 0.041 121.259 121.223 -0.010 0.000 2.395 103 L HA -0.046 4.294 4.340 -0.000 0.000 0.218 103 L C 2.092 179.015 176.870 0.088 0.000 1.130 103 L CA 1.200 56.092 54.840 0.086 0.000 0.826 103 L CB -0.905 41.303 42.059 0.248 0.000 0.941 103 L HN 0.231 nan 8.230 nan 0.000 0.451 104 L N 1.452 122.625 121.223 -0.084 0.000 1.971 104 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 104 L C -0.225 176.640 176.870 -0.007 0.000 1.072 104 L CA 2.370 57.146 54.840 -0.106 0.000 0.758 104 L CB -1.754 40.132 42.059 -0.289 0.000 0.889 104 L HN 0.253 nan 8.230 nan 0.000 0.433 105 P HA -0.071 nan 4.420 nan 0.000 0.222 105 P C 1.413 178.656 177.300 -0.095 0.000 1.147 105 P CA 1.034 64.100 63.100 -0.056 0.000 0.790 105 P CB 0.070 31.727 31.700 -0.072 0.000 0.780 106 S N -1.302 114.313 115.700 -0.142 0.000 2.527 106 S HA 0.090 4.560 4.470 -0.000 0.000 0.222 106 S C 0.996 175.487 174.600 -0.183 0.000 0.985 106 S CA 0.442 58.467 58.200 -0.293 0.000 0.921 106 S CB -0.592 62.326 63.200 -0.470 0.000 0.772 106 S HN 0.115 nan 8.310 nan 0.000 0.529 107 F N 2.088 122.038 119.950 -0.000 0.000 2.653 107 F HA 0.270 4.797 4.527 -0.000 0.000 0.304 107 F C 1.312 177.143 175.800 0.053 0.000 1.092 107 F CA -0.675 57.358 58.000 0.055 0.000 1.279 107 F CB 0.002 38.993 39.000 -0.016 0.000 1.044 107 F HN 0.032 nan 8.300 nan 0.000 0.564 108 S N -0.557 115.234 115.700 0.152 0.000 2.589 108 S HA -0.006 4.464 4.470 -0.000 0.000 0.265 108 S C 1.350 176.005 174.600 0.092 0.000 1.342 108 S CA -0.437 57.820 58.200 0.095 0.000 1.005 108 S CB 0.998 64.217 63.200 0.032 0.000 0.909 108 S HN 0.281 nan 8.310 nan 0.000 0.555 109 Q N 0.485 120.336 119.800 0.086 0.000 2.181 109 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 109 Q C 2.032 178.081 176.000 0.081 0.000 0.980 109 Q CA 1.804 57.671 55.803 0.106 0.000 0.862 109 Q CB -0.448 28.358 28.738 0.113 0.000 0.905 109 Q HN 0.761 nan 8.270 nan 0.000 0.429 110 Q N -0.639 119.171 119.800 0.015 0.000 2.124 110 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 110 Q C 1.810 177.692 176.000 -0.196 0.000 0.977 110 Q CA 1.492 57.248 55.803 -0.078 0.000 0.850 110 Q CB -0.383 28.317 28.738 -0.065 0.000 0.901 110 Q HN 0.527 nan 8.270 nan 0.000 0.429 111 A N 0.084 122.810 122.820 -0.157 0.000 2.168 111 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 111 A C 1.850 179.204 177.584 -0.384 0.000 1.152 111 A CA 0.547 52.419 52.037 -0.275 0.000 0.716 111 A CB -0.217 18.655 19.000 -0.214 0.000 0.794 111 A HN 0.186 nan 8.150 nan 0.000 0.465 112 M N 0.085 119.559 119.600 -0.210 0.000 2.374 112 M HA -0.083 4.396 4.480 -0.000 0.000 0.264 112 M C 1.524 177.638 176.300 -0.311 0.000 1.067 112 M CA 1.155 56.352 55.300 -0.172 0.000 1.103 112 M CB -0.979 31.511 32.600 -0.185 0.000 1.402 112 M HN 0.447 nan 8.290 nan 0.000 0.444 113 K N -0.323 119.716 120.400 -0.601 0.000 2.148 113 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 113 K C 2.076 178.490 176.600 -0.310 0.000 1.050 113 K CA 1.316 57.217 56.287 -0.643 0.000 0.942 113 K CB -0.423 31.603 32.500 -0.791 0.000 0.724 113 K HN 0.438 nan 8.250 nan 0.000 0.446 114 G N 0.103 108.665 108.800 -0.397 0.000 2.464 114 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 114 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 114 G C 0.889 175.635 174.900 -0.256 0.000 1.138 114 G CA 0.335 45.221 45.100 -0.356 0.000 0.793 114 G HN 0.203 nan 8.290 nan 0.000 0.539 115 Y N -0.619 119.669 120.300 -0.021 0.000 2.510 115 Y HA 0.181 4.731 4.550 -0.000 0.000 0.273 115 Y C 2.258 178.164 175.900 0.010 0.000 1.119 115 Y CA -0.567 57.529 58.100 -0.007 0.000 1.286 115 Y CB -0.755 37.677 38.460 -0.047 0.000 1.061 115 Y HN 0.302 nan 8.280 nan 0.000 0.542 116 H N 0.565 119.684 119.070 0.082 0.000 2.265 116 H HA -0.276 4.280 4.556 -0.000 0.000 0.293 116 H C 2.182 177.581 175.328 0.119 0.000 1.089 116 H CA 1.918 58.057 56.048 0.151 0.000 1.244 116 H CB -0.033 29.848 29.762 0.199 0.000 1.355 116 H HN 0.342 nan 8.280 nan 0.000 0.485 117 A N 0.978 123.839 122.820 0.069 0.000 1.940 117 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 117 A C 2.747 180.317 177.584 -0.024 0.000 1.176 117 A CA 1.929 53.970 52.037 0.006 0.000 0.631 117 A CB -0.707 18.325 19.000 0.054 0.000 0.814 117 A HN 0.500 nan 8.150 nan 0.000 0.446 118 M N -1.470 118.142 119.600 0.021 0.000 2.229 118 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 118 M C 2.304 178.605 176.300 0.003 0.000 1.063 118 M CA 1.374 56.691 55.300 0.028 0.000 1.114 118 M CB -0.391 32.256 32.600 0.078 0.000 1.387 118 M HN 0.416 nan 8.290 nan 0.000 0.420 119 M N -0.681 118.899 119.600 -0.033 0.000 2.200 119 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 119 M C 2.151 178.393 176.300 -0.096 0.000 1.066 119 M CA 1.020 56.286 55.300 -0.058 0.000 1.127 119 M CB -0.284 32.267 32.600 -0.082 0.000 1.379 119 M HN 0.083 nan 8.290 nan 0.000 0.420 120 V N 0.694 120.500 119.914 -0.179 0.000 2.407 120 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 120 V C 2.159 178.206 176.094 -0.079 0.000 1.055 120 V CA 1.968 64.172 62.300 -0.160 0.000 1.049 120 V CB -0.681 31.020 31.823 -0.204 0.000 0.662 120 V HN 0.523 nan 8.190 nan 0.000 0.455 121 D N 0.399 120.768 120.400 -0.051 0.000 2.103 121 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 121 D C 2.062 178.351 176.300 -0.018 0.000 0.997 121 D CA 1.823 55.808 54.000 -0.025 0.000 0.833 121 D CB -0.016 40.781 40.800 -0.005 0.000 0.961 121 D HN 0.313 nan 8.370 nan 0.000 0.447 122 I N 1.315 121.893 120.570 0.013 0.000 2.394 122 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 122 I C 2.700 178.804 176.117 -0.021 0.000 1.136 122 I CA 0.787 62.123 61.300 0.059 0.000 1.425 122 I CB -1.628 36.454 38.000 0.137 0.000 1.079 122 I HN -0.015 nan 8.210 nan 0.000 0.425 123 A N 0.680 123.471 122.820 -0.048 0.000 1.972 123 A HA -0.109 4.210 4.320 -0.000 0.000 0.219 123 A C 2.553 180.042 177.584 -0.158 0.000 1.169 123 A CA 1.458 53.438 52.037 -0.094 0.000 0.635 123 A CB -0.803 18.156 19.000 -0.068 0.000 0.810 123 A HN 0.252 nan 8.150 nan 0.000 0.446 124 V N -0.227 119.605 119.914 -0.137 0.000 2.548 124 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 124 V C 2.556 178.504 176.094 -0.243 0.000 1.055 124 V CA 1.987 64.191 62.300 -0.160 0.000 1.065 124 V CB -0.712 31.048 31.823 -0.105 0.000 0.681 124 V HN 0.629 nan 8.190 nan 0.000 0.462 125 Q N -0.721 118.914 119.800 -0.274 0.000 2.124 125 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 125 Q C 2.318 177.840 176.000 -0.796 0.000 0.977 125 Q CA 1.354 56.895 55.803 -0.436 0.000 0.850 125 Q CB -0.197 28.339 28.738 -0.337 0.000 0.901 125 Q HN 0.462 nan 8.270 nan 0.000 0.429 126 L N 0.469 121.181 121.223 -0.852 0.000 2.005 126 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 126 L C 2.213 178.601 176.870 -0.805 0.000 1.072 126 L CA 1.447 55.678 54.840 -1.015 0.000 0.744 126 L CB -0.733 40.902 42.059 -0.707 0.000 0.895 126 L HN 0.101 nan 8.230 nan 0.000 0.433 127 V N 0.459 120.090 119.914 -0.471 0.000 2.287 127 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 127 V C 2.684 178.739 176.094 -0.065 0.000 1.053 127 V CA 1.995 64.198 62.300 -0.161 0.000 1.027 127 V CB -0.597 31.116 31.823 -0.183 0.000 0.646 127 V HN 0.549 nan 8.190 nan 0.000 0.447 128 Q N -0.502 119.180 119.800 -0.197 0.000 2.167 128 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 128 Q C 2.336 178.271 176.000 -0.108 0.000 0.970 128 Q CA 1.586 57.308 55.803 -0.135 0.000 0.855 128 Q CB -0.188 28.450 28.738 -0.166 0.000 0.911 128 Q HN 0.633 nan 8.270 nan 0.000 0.438 129 K N 0.108 120.377 120.400 -0.219 0.000 2.026 129 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 129 K C 1.553 178.219 176.600 0.110 0.000 1.048 129 K CA 1.343 57.559 56.287 -0.118 0.000 0.929 129 K CB -0.024 32.344 32.500 -0.220 0.000 0.713 129 K HN 0.179 nan 8.250 nan 0.000 0.439 130 W N 2.079 123.287 121.300 -0.152 0.000 2.374 130 W HA -0.066 4.594 4.660 -0.000 0.000 0.288 130 W C 1.982 178.471 176.519 -0.049 0.000 1.218 130 W CA 0.455 57.672 57.345 -0.213 0.000 1.245 130 W CB -0.616 28.518 29.460 -0.544 0.000 1.126 130 W HN 0.226 nan 8.180 nan 0.000 0.545 131 E N 0.110 120.518 120.200 0.347 0.000 2.110 131 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 131 E C 1.799 178.470 176.600 0.119 0.000 0.988 131 E CA 1.103 57.667 56.400 0.273 0.000 0.804 131 E CB -0.343 29.432 29.700 0.124 0.000 0.745 131 E HN 0.390 nan 8.360 nan 0.000 0.458 132 R N 0.292 120.833 120.500 0.068 0.000 2.320 132 R HA 0.093 4.433 4.340 -0.000 0.000 0.211 132 R C 0.098 176.402 176.300 0.007 0.000 0.931 132 R CA -0.245 55.868 56.100 0.022 0.000 1.071 132 R CB 0.121 30.419 30.300 -0.004 0.000 1.025 132 R HN -0.035 nan 8.270 nan 0.000 0.495 133 L N 1.889 123.115 121.223 0.005 0.000 2.426 133 L HA 0.064 4.404 4.340 -0.000 0.000 0.271 133 L C 0.328 177.173 176.870 -0.041 0.000 1.169 133 L CA -0.024 54.793 54.840 -0.039 0.000 0.836 133 L CB 0.352 42.357 42.059 -0.090 0.000 1.112 133 L HN 0.033 nan 8.230 nan 0.000 0.465 134 N N 2.028 120.699 118.700 -0.048 0.000 2.530 134 N HA 0.169 4.908 4.740 -0.000 0.000 0.273 134 N C -0.173 175.303 175.510 -0.057 0.000 1.173 134 N CA -0.232 52.793 53.050 -0.042 0.000 0.967 134 N CB 1.005 39.469 38.487 -0.038 0.000 1.109 134 N HN 0.661 nan 8.380 nan 0.000 0.453 135 A N 1.918 124.709 122.820 -0.047 0.000 2.770 135 A HA 0.135 4.455 4.320 -0.000 0.000 0.292 135 A C 0.517 178.064 177.584 -0.062 0.000 1.604 135 A CA 0.324 52.327 52.037 -0.057 0.000 1.271 135 A CB -0.972 18.003 19.000 -0.041 0.000 1.075 135 A HN 0.916 nan 8.150 nan 0.000 0.573 136 D N -0.597 119.753 120.400 -0.082 0.000 4.120 136 D HA -0.096 4.544 4.640 -0.000 0.000 0.323 136 D C -0.131 176.118 176.300 -0.086 0.000 0.450 136 D CA -0.103 53.849 54.000 -0.079 0.000 0.745 136 D CB -0.828 39.942 40.800 -0.050 0.000 1.601 136 D HN 0.511 nan 8.370 nan 0.000 0.146 137 E N 0.704 120.843 120.200 -0.102 0.000 2.318 137 E HA 0.354 4.704 4.350 -0.000 0.000 0.265 137 E C -0.046 176.458 176.600 -0.161 0.000 1.069 137 E CA -0.667 55.657 56.400 -0.128 0.000 0.893 137 E CB 0.823 30.432 29.700 -0.152 0.000 1.076 137 E HN 0.459 nan 8.360 nan 0.000 0.414 138 H N -0.138 118.809 119.070 -0.204 0.000 2.824 138 H HA 0.559 5.115 4.556 -0.000 0.000 0.345 138 H C -0.677 174.499 175.328 -0.254 0.000 1.252 138 H CA -1.004 54.893 56.048 -0.253 0.000 1.246 138 H CB 0.848 30.503 29.762 -0.178 0.000 1.908 138 H HN 0.305 nan 8.280 nan 0.000 0.601 139 I N 0.857 121.327 120.570 -0.168 0.000 2.441 139 I HA 0.137 4.307 4.170 -0.000 0.000 0.295 139 I C -0.187 175.842 176.117 -0.147 0.000 0.994 139 I CA -0.557 60.544 61.300 -0.331 0.000 1.144 139 I CB 1.992 39.558 38.000 -0.723 0.000 1.314 139 I HN 0.495 nan 8.210 nan 0.000 0.445 140 E N 5.358 125.491 120.200 -0.113 0.000 2.079 140 E HA 0.148 4.498 4.350 -0.000 0.000 0.252 140 E C 0.875 177.428 176.600 -0.078 0.000 0.992 140 E CA -0.277 56.082 56.400 -0.068 0.000 0.829 140 E CB 1.273 30.964 29.700 -0.014 0.000 1.158 140 E HN 0.471 nan 8.360 nan 0.000 0.435 141 V N 3.862 123.642 119.914 -0.223 0.000 2.222 141 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 141 V C -0.802 175.290 176.094 -0.002 0.000 1.060 141 V CA 2.091 64.297 62.300 -0.156 0.000 1.027 141 V CB -1.233 30.308 31.823 -0.470 0.000 0.644 141 V HN 0.516 nan 8.190 nan 0.000 0.448 142 P HA -0.110 nan 4.420 nan 0.000 0.217 142 P C 1.495 178.802 177.300 0.011 0.000 1.150 142 P CA 1.269 64.358 63.100 -0.018 0.000 0.832 142 P CB -0.006 31.658 31.700 -0.059 0.000 0.787 143 E N -0.612 119.596 120.200 0.014 0.000 2.077 143 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 143 E C 1.767 178.400 176.600 0.056 0.000 0.989 143 E CA 1.230 57.645 56.400 0.025 0.000 0.800 143 E CB -0.861 28.849 29.700 0.017 0.000 0.746 143 E HN 0.238 nan 8.360 nan 0.000 0.452 144 D N -0.598 119.883 120.400 0.134 0.000 2.149 144 D HA -0.070 4.569 4.640 -0.000 0.000 0.201 144 D C 1.745 178.160 176.300 0.191 0.000 0.972 144 D CA 0.753 54.893 54.000 0.234 0.000 0.835 144 D CB -0.017 41.055 40.800 0.453 0.000 0.966 144 D HN 0.108 nan 8.370 nan 0.000 0.476 145 M N 0.395 120.091 119.600 0.161 0.000 2.213 145 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 145 M C 2.052 178.413 176.300 0.101 0.000 1.062 145 M CA 1.075 56.453 55.300 0.130 0.000 1.105 145 M CB -1.297 31.370 32.600 0.112 0.000 1.385 145 M HN -0.072 nan 8.290 nan 0.000 0.417 146 T N 0.044 114.641 114.554 0.070 0.000 2.857 146 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 146 T C 2.035 176.763 174.700 0.046 0.000 1.048 146 T CA 0.922 63.068 62.100 0.077 0.000 1.139 146 T CB -0.061 68.846 68.868 0.064 0.000 0.874 146 T HN 0.373 nan 8.240 nan 0.000 0.455 147 R N 0.531 120.995 120.500 -0.061 0.000 2.075 147 R HA 0.049 4.389 4.340 -0.000 0.000 0.232 147 R C 2.437 178.624 176.300 -0.189 0.000 1.126 147 R CA 0.747 56.683 56.100 -0.272 0.000 0.963 147 R CB -0.548 29.345 30.300 -0.678 0.000 0.858 147 R HN 0.252 nan 8.270 nan 0.000 0.435 148 L N 1.549 122.787 121.223 0.025 0.000 1.989 148 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 148 L C 2.190 179.165 176.870 0.174 0.000 1.071 148 L CA 2.709 57.676 54.840 0.213 0.000 0.749 148 L CB -1.355 40.843 42.059 0.231 0.000 0.890 148 L HN 0.313 nan 8.230 nan 0.000 0.431 149 T N -2.192 112.462 114.554 0.166 0.000 2.777 149 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 149 T C 2.228 177.070 174.700 0.237 0.000 1.040 149 T CA 1.302 63.529 62.100 0.213 0.000 1.141 149 T CB -0.683 68.314 68.868 0.214 0.000 0.868 149 T HN 0.356 nan 8.240 nan 0.000 0.444 150 L N 1.034 122.374 121.223 0.194 0.000 1.994 150 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 150 L C 2.717 179.763 176.870 0.293 0.000 1.071 150 L CA 1.870 56.813 54.840 0.171 0.000 0.745 150 L CB -0.585 41.475 42.059 0.002 0.000 0.892 150 L HN 0.198 nan 8.230 nan 0.000 0.431 151 D N -0.984 119.560 120.400 0.240 0.000 2.144 151 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 151 D C 2.157 178.585 176.300 0.214 0.000 0.984 151 D CA 1.513 55.670 54.000 0.262 0.000 0.834 151 D CB -0.195 40.713 40.800 0.180 0.000 0.955 151 D HN 0.237 nan 8.370 nan 0.000 0.465 152 T N 0.510 115.196 114.554 0.220 0.000 2.737 152 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 152 T C 2.142 177.012 174.700 0.283 0.000 1.038 152 T CA 0.575 62.807 62.100 0.221 0.000 1.144 152 T CB -0.190 68.815 68.868 0.228 0.000 0.866 152 T HN 0.162 nan 8.240 nan 0.000 0.434 153 I N 1.143 121.904 120.570 0.317 0.000 2.394 153 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 153 I C 2.840 179.142 176.117 0.308 0.000 1.136 153 I CA 1.140 62.612 61.300 0.286 0.000 1.425 153 I CB -0.664 37.483 38.000 0.246 0.000 1.079 153 I HN 0.316 nan 8.210 nan 0.000 0.425 154 G N 0.924 109.924 108.800 0.334 0.000 2.402 154 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 154 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 154 G C 1.605 176.444 174.900 -0.103 0.000 1.162 154 G CA 0.330 45.540 45.100 0.183 0.000 0.777 154 G HN 0.178 nan 8.290 nan 0.000 0.539 155 L N 0.556 121.758 121.223 -0.034 0.000 2.023 155 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 155 L C 2.872 179.762 176.870 0.033 0.000 1.073 155 L CA 1.399 56.205 54.840 -0.058 0.000 0.745 155 L CB -0.806 41.246 42.059 -0.010 0.000 0.900 155 L HN 0.262 nan 8.230 nan 0.000 0.435 156 C N -0.581 118.786 119.300 0.111 0.000 2.440 156 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 156 C C 2.705 177.737 174.990 0.071 0.000 1.295 156 C CA 0.488 59.567 59.018 0.102 0.000 1.738 156 C CB -1.732 26.102 27.740 0.156 0.000 1.987 156 C HN 0.736 nan 8.230 nan 0.000 0.492 157 G N 0.708 109.607 108.800 0.166 0.000 2.454 157 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.214 157 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.214 157 G C 0.800 175.937 174.900 0.396 0.000 1.217 157 G CA 1.278 46.551 45.100 0.289 0.000 0.799 157 G HN 0.579 nan 8.290 nan 0.000 0.538 158 F N -1.343 118.617 119.950 0.018 0.000 2.815 158 F HA 0.478 5.005 4.527 -0.000 0.000 0.335 158 F C 0.154 175.941 175.800 -0.022 0.000 1.179 158 F CA -2.200 55.791 58.000 -0.015 0.000 1.204 158 F CB -1.297 37.667 39.000 -0.059 0.000 1.050 158 F HN 0.211 nan 8.300 nan 0.000 0.510 159 N N 0.563 119.211 118.700 -0.086 0.000 2.708 159 N HA -0.319 4.421 4.740 -0.000 0.000 0.249 159 N C -0.839 174.493 175.510 -0.298 0.000 1.097 159 N CA 0.724 53.684 53.050 -0.150 0.000 0.710 159 N CB -0.931 37.517 38.487 -0.064 0.000 1.032 159 N HN 0.659 nan 8.380 nan 0.000 0.551 160 Y N 0.547 120.359 120.300 -0.812 0.000 2.387 160 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 160 Y C -0.018 175.385 175.900 -0.828 0.000 1.067 160 Y CA -0.865 56.658 58.100 -0.963 0.000 1.114 160 Y CB 0.890 38.334 38.460 -1.692 0.000 1.208 160 Y HN -0.053 nan 8.280 nan 0.000 0.458 161 R N 6.035 125.859 120.500 -1.126 0.000 2.239 161 R HA 0.186 4.526 4.340 -0.000 0.000 0.332 161 R C -0.260 175.603 176.300 -0.729 0.000 0.988 161 R CA -0.358 55.310 56.100 -0.721 0.000 0.859 161 R CB 0.425 30.468 30.300 -0.428 0.000 1.148 161 R HN 0.721 nan 8.270 nan 0.000 0.482 162 F N 1.147 120.927 119.950 -0.282 0.000 2.407 162 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 162 F C 0.800 176.599 175.800 -0.002 0.000 1.097 162 F CA 0.070 58.005 58.000 -0.109 0.000 1.422 162 F CB -0.086 38.890 39.000 -0.041 0.000 1.067 162 F HN 0.501 nan 8.300 nan 0.000 0.539 163 N N 0.349 119.135 118.700 0.143 0.000 2.705 163 N HA -0.201 4.539 4.740 -0.000 0.000 0.255 163 N C 1.033 176.693 175.510 0.250 0.000 1.008 163 N CA 0.829 54.009 53.050 0.217 0.000 0.742 163 N CB -1.266 37.265 38.487 0.074 0.000 0.906 163 N HN 0.136 nan 8.380 nan 0.000 0.541 164 S N -0.997 114.767 115.700 0.106 0.000 2.447 164 S HA -0.010 4.460 4.470 -0.000 0.000 0.233 164 S C 1.170 175.672 174.600 -0.165 0.000 1.006 164 S CA 0.543 58.694 58.200 -0.082 0.000 0.957 164 S CB -0.045 62.992 63.200 -0.272 0.000 0.773 164 S HN 0.441 nan 8.310 nan 0.000 0.507 165 F N -0.154 119.840 119.950 0.075 0.000 2.769 165 F HA 0.245 4.772 4.527 -0.000 0.000 0.304 165 F C 0.653 176.317 175.800 -0.227 0.000 1.158 165 F CA -0.073 57.873 58.000 -0.090 0.000 1.398 165 F CB -0.345 38.543 39.000 -0.185 0.000 1.094 165 F HN 0.215 nan 8.300 nan 0.000 0.553 166 Y N -0.117 120.263 120.300 0.133 0.000 2.500 166 Y HA 0.265 4.815 4.550 -0.000 0.000 0.246 166 Y C 0.772 176.703 175.900 0.052 0.000 1.146 166 Y CA -0.578 57.573 58.100 0.085 0.000 1.230 166 Y CB 0.376 38.873 38.460 0.062 0.000 1.214 166 Y HN -0.166 nan 8.280 nan 0.000 0.526 167 R N -1.208 119.385 120.500 0.154 0.000 2.739 167 R HA 0.350 4.690 4.340 -0.000 0.000 0.271 167 R C -0.868 175.460 176.300 0.048 0.000 1.010 167 R CA -0.549 55.607 56.100 0.094 0.000 0.897 167 R CB 1.389 31.744 30.300 0.091 0.000 1.236 167 R HN -0.053 nan 8.270 nan 0.000 0.466 168 D N 0.359 120.780 120.400 0.035 0.000 2.202 168 D HA -0.040 4.600 4.640 -0.000 0.000 0.214 168 D C -0.115 176.192 176.300 0.011 0.000 0.967 168 D CA 0.937 54.947 54.000 0.018 0.000 0.871 168 D CB 0.428 41.237 40.800 0.015 0.000 1.020 168 D HN 0.348 nan 8.370 nan 0.000 0.474 169 Q N 1.944 121.753 119.800 0.016 0.000 2.295 169 Q HA 0.263 4.603 4.340 -0.000 0.000 0.259 169 Q C -2.170 173.843 176.000 0.021 0.000 0.976 169 Q CA -1.592 54.218 55.803 0.012 0.000 0.923 169 Q CB 1.044 29.788 28.738 0.008 0.000 1.185 169 Q HN 0.086 nan 8.270 nan 0.000 0.410 170 P HA -0.037 nan 4.420 nan 0.000 0.271 170 P C -0.413 176.941 177.300 0.090 0.000 1.244 170 P CA -0.140 62.981 63.100 0.035 0.000 0.793 170 P CB 0.419 32.116 31.700 -0.005 0.000 0.984 171 H N 1.350 120.442 119.070 0.036 0.000 2.928 171 H HA 0.028 4.584 4.556 -0.000 0.000 0.338 171 H C -1.372 174.014 175.328 0.095 0.000 1.047 171 H CA -0.811 55.308 56.048 0.118 0.000 1.435 171 H CB 0.271 30.190 29.762 0.263 0.000 1.428 171 H HN 0.318 nan 8.280 nan 0.000 0.590 172 P HA -0.268 nan 4.420 nan 0.000 0.218 172 P C 1.052 178.497 177.300 0.241 0.000 1.152 172 P CA 1.435 64.635 63.100 0.166 0.000 0.857 172 P CB -0.069 31.686 31.700 0.092 0.000 0.787 173 F N -0.222 119.915 119.950 0.311 0.000 2.075 173 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 173 F C 2.137 177.892 175.800 -0.076 0.000 1.113 173 F CA 1.515 59.575 58.000 0.099 0.000 1.218 173 F CB -0.789 38.283 39.000 0.120 0.000 0.984 173 F HN -0.233 nan 8.300 nan 0.000 0.472 174 I N -0.200 120.422 120.570 0.086 0.000 2.194 174 I HA -0.375 3.795 4.170 -0.000 0.000 0.246 174 I C 2.196 178.227 176.117 -0.144 0.000 1.093 174 I CA 1.902 63.117 61.300 -0.140 0.000 1.355 174 I CB -0.840 37.020 38.000 -0.232 0.000 1.046 174 I HN 0.229 nan 8.210 nan 0.000 0.413 175 T N -0.364 114.148 114.554 -0.070 0.000 2.708 175 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 175 T C 2.063 176.687 174.700 -0.128 0.000 1.037 175 T CA 1.745 63.801 62.100 -0.072 0.000 1.146 175 T CB -0.218 68.633 68.868 -0.028 0.000 0.865 175 T HN 0.262 nan 8.240 nan 0.000 0.435 176 S N 0.754 116.349 115.700 -0.175 0.000 2.423 176 S HA 0.080 4.550 4.470 -0.000 0.000 0.231 176 S C 1.956 176.339 174.600 -0.360 0.000 1.014 176 S CA 0.698 58.751 58.200 -0.245 0.000 0.965 176 S CB -0.298 62.741 63.200 -0.269 0.000 0.785 176 S HN 0.408 nan 8.310 nan 0.000 0.495 177 M N 1.438 120.782 119.600 -0.427 0.000 2.123 177 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 177 M C 2.168 178.298 176.300 -0.284 0.000 1.069 177 M CA 1.456 56.481 55.300 -0.459 0.000 1.133 177 M CB -0.252 32.067 32.600 -0.469 0.000 1.356 177 M HN 0.312 nan 8.290 nan 0.000 0.415 178 V N -1.460 118.351 119.914 -0.172 0.000 2.490 178 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 178 V C 2.181 178.236 176.094 -0.066 0.000 1.061 178 V CA 2.100 64.362 62.300 -0.065 0.000 1.064 178 V CB -1.166 30.643 31.823 -0.023 0.000 0.670 178 V HN 0.536 nan 8.190 nan 0.000 0.461 179 R N 0.732 121.172 120.500 -0.100 0.000 2.066 179 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 179 R C 2.398 178.670 176.300 -0.047 0.000 1.131 179 R CA 1.670 57.730 56.100 -0.066 0.000 0.955 179 R CB -0.707 29.550 30.300 -0.072 0.000 0.851 179 R HN 0.589 nan 8.270 nan 0.000 0.432 180 A N 0.705 123.431 122.820 -0.155 0.000 1.902 180 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 180 A C 2.149 179.742 177.584 0.015 0.000 1.181 180 A CA 1.134 53.094 52.037 -0.127 0.000 0.623 180 A CB -0.549 18.000 19.000 -0.753 0.000 0.818 180 A HN 0.342 nan 8.150 nan 0.000 0.443 181 L N -0.862 120.322 121.223 -0.064 0.000 2.046 181 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 181 L C 2.295 179.248 176.870 0.139 0.000 1.077 181 L CA 1.718 56.666 54.840 0.180 0.000 0.747 181 L CB -0.530 41.624 42.059 0.159 0.000 0.896 181 L HN 0.365 nan 8.230 nan 0.000 0.432 182 D N -0.352 120.083 120.400 0.059 0.000 2.092 182 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 182 D C 2.037 178.337 176.300 -0.000 0.000 0.994 182 D CA 1.242 55.260 54.000 0.029 0.000 0.828 182 D CB 0.104 40.907 40.800 0.005 0.000 0.963 182 D HN 0.166 nan 8.370 nan 0.000 0.450 183 E N 0.371 120.563 120.200 -0.015 0.000 2.070 183 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 183 E C 1.799 178.260 176.600 -0.233 0.000 1.004 183 E CA 1.707 58.024 56.400 -0.137 0.000 0.805 183 E CB -0.557 29.050 29.700 -0.155 0.000 0.744 183 E HN 0.235 nan 8.360 nan 0.000 0.451 184 A N 0.196 122.965 122.820 -0.084 0.000 1.978 184 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 184 A C 2.150 179.739 177.584 0.008 0.000 1.170 184 A CA 1.954 53.963 52.037 -0.046 0.000 0.636 184 A CB -0.452 18.744 19.000 0.326 0.000 0.810 184 A HN 0.309 nan 8.150 nan 0.000 0.448 185 M N -0.144 119.486 119.600 0.050 0.000 2.236 185 M HA -0.027 4.453 4.480 -0.000 0.000 0.266 185 M C 1.413 177.719 176.300 0.009 0.000 1.070 185 M CA 0.964 56.306 55.300 0.070 0.000 1.137 185 M CB -1.506 31.136 32.600 0.069 0.000 1.378 185 M HN 0.365 nan 8.290 nan 0.000 0.426 186 N N 0.931 119.595 118.700 -0.060 0.000 2.244 186 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 186 N C 1.558 176.985 175.510 -0.139 0.000 1.016 186 N CA 0.908 53.905 53.050 -0.088 0.000 0.866 186 N CB -0.257 38.167 38.487 -0.105 0.000 0.980 186 N HN 0.407 nan 8.380 nan 0.000 0.430 187 K N 0.350 120.585 120.400 -0.275 0.000 2.211 187 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 187 K C 1.715 178.244 176.600 -0.119 0.000 1.047 187 K CA 0.493 56.517 56.287 -0.438 0.000 0.935 187 K CB -0.137 31.665 32.500 -1.164 0.000 0.728 187 K HN 0.050 nan 8.250 nan 0.000 0.452 188 L N 1.383 122.669 121.223 0.106 0.000 2.093 188 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 188 L C 1.309 178.253 176.870 0.122 0.000 1.085 188 L CA 1.804 56.812 54.840 0.279 0.000 0.755 188 L CB -0.063 42.138 42.059 0.236 0.000 0.904 188 L HN 0.113 nan 8.230 nan 0.000 0.435 189 Q N -0.911 118.916 119.800 0.045 0.000 2.201 189 Q HA 0.125 4.465 4.340 -0.000 0.000 0.217 189 Q C -0.144 175.847 176.000 -0.016 0.000 0.860 189 Q CA -0.346 55.467 55.803 0.016 0.000 0.984 189 Q CB 0.523 29.263 28.738 0.003 0.000 1.095 189 Q HN 0.111 nan 8.270 nan 0.000 0.477 190 R N 0.403 120.886 120.500 -0.029 0.000 2.438 190 R HA 0.192 4.532 4.340 -0.000 0.000 0.287 190 R C 0.791 177.068 176.300 -0.039 0.000 1.077 190 R CA 0.202 56.262 56.100 -0.065 0.000 1.034 190 R CB 0.556 30.794 30.300 -0.103 0.000 0.993 190 R HN 0.232 nan 8.270 nan 0.000 0.459 191 A N 3.751 126.540 122.820 -0.052 0.000 1.969 191 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 191 A C -0.094 177.472 177.584 -0.029 0.000 1.169 191 A CA 1.662 53.678 52.037 -0.035 0.000 0.635 191 A CB -0.764 18.213 19.000 -0.038 0.000 0.810 191 A HN 0.967 nan 8.150 nan 0.000 0.445 192 N N -4.387 114.281 118.700 -0.053 0.000 4.455 192 N HA 0.202 4.941 4.740 -0.000 0.000 0.204 192 N C -3.494 171.958 175.510 -0.096 0.000 1.182 192 N CA -1.237 51.784 53.050 -0.048 0.000 0.916 192 N CB 0.305 38.778 38.487 -0.024 0.000 1.543 192 N HN -0.263 nan 8.380 nan 0.000 0.536 193 P HA 0.199 nan 4.420 nan 0.000 0.252 193 P C -1.265 175.956 177.300 -0.133 0.000 1.635 193 P CA 1.026 64.049 63.100 -0.128 0.000 1.206 193 P CB -0.335 31.320 31.700 -0.074 0.000 1.911 194 D N 1.405 121.651 120.400 -0.256 0.000 3.602 194 D HA 0.008 4.648 4.640 -0.000 0.000 0.116 194 D C -1.158 175.024 176.300 -0.197 0.000 0.780 194 D CA 0.237 54.078 54.000 -0.265 0.000 1.983 194 D CB -1.201 39.650 40.800 0.085 0.000 0.512 194 D HN 0.163 nan 8.370 nan 0.000 0.881 195 D N -0.115 120.074 120.400 -0.352 0.000 3.433 195 D HA -0.045 4.595 4.640 -0.000 0.000 0.112 195 D C -2.618 173.575 176.300 -0.179 0.000 0.780 195 D CA -0.325 53.570 54.000 -0.176 0.000 1.962 195 D CB 0.124 40.888 40.800 -0.061 0.000 0.394 195 D HN 0.128 nan 8.370 nan 0.000 0.872 196 P HA 0.216 nan 4.420 nan 0.000 0.207 196 P C -0.029 176.894 177.300 -0.628 0.000 1.208 196 P CA 1.226 64.149 63.100 -0.294 0.000 0.908 196 P CB -0.031 31.569 31.700 -0.166 0.000 0.744 197 A N -0.881 121.674 122.820 -0.442 0.000 2.592 197 A HA -0.065 4.255 4.320 -0.000 0.000 0.234 197 A C -0.535 176.647 177.584 -0.668 0.000 1.049 197 A CA 1.183 52.966 52.037 -0.424 0.000 0.874 197 A CB -1.255 17.580 19.000 -0.275 0.000 0.896 197 A HN 0.224 nan 8.150 nan 0.000 0.466 198 Y N -0.759 119.521 120.300 -0.033 0.000 2.829 198 Y HA 0.318 4.867 4.550 -0.000 0.000 0.322 198 Y C 1.466 177.357 175.900 -0.014 0.000 1.357 198 Y CA -0.224 57.864 58.100 -0.020 0.000 1.081 198 Y CB 0.556 39.007 38.460 -0.014 0.000 1.339 198 Y HN 0.729 nan 8.280 nan 0.000 0.469 199 D N -0.072 120.441 120.400 0.188 0.000 2.191 199 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 199 D C 0.932 177.282 176.300 0.083 0.000 1.003 199 D CA 2.136 56.197 54.000 0.102 0.000 0.867 199 D CB -0.054 40.792 40.800 0.076 0.000 0.926 199 D HN 0.587 nan 8.370 nan 0.000 0.450 200 E N 0.997 121.254 120.200 0.096 0.000 2.085 200 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 200 E C 2.007 178.641 176.600 0.058 0.000 0.994 200 E CA 0.611 57.052 56.400 0.069 0.000 0.801 200 E CB -0.565 29.179 29.700 0.073 0.000 0.743 200 E HN 0.603 nan 8.360 nan 0.000 0.453 201 N N 0.507 119.236 118.700 0.049 0.000 2.135 201 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 201 N C 1.915 177.456 175.510 0.051 0.000 1.027 201 N CA 0.620 53.683 53.050 0.022 0.000 0.849 201 N CB -0.015 38.449 38.487 -0.039 0.000 1.002 201 N HN 0.059 nan 8.380 nan 0.000 0.425 202 K N 1.478 121.904 120.400 0.044 0.000 2.097 202 K HA -0.132 4.187 4.320 -0.000 0.000 0.206 202 K C 2.185 178.875 176.600 0.149 0.000 1.049 202 K CA 0.899 57.245 56.287 0.099 0.000 0.933 202 K CB 0.041 32.577 32.500 0.061 0.000 0.717 202 K HN 0.066 nan 8.250 nan 0.000 0.442 203 R N 0.335 120.892 120.500 0.094 0.000 2.073 203 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 203 R C 2.321 178.661 176.300 0.068 0.000 1.134 203 R CA 1.437 57.580 56.100 0.071 0.000 0.952 203 R CB -0.066 30.264 30.300 0.050 0.000 0.850 203 R HN 0.134 nan 8.270 nan 0.000 0.433 204 Q N -0.092 119.752 119.800 0.073 0.000 2.084 204 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 204 Q C 1.827 177.875 176.000 0.081 0.000 0.978 204 Q CA 1.523 57.360 55.803 0.057 0.000 0.844 204 Q CB -0.357 28.411 28.738 0.051 0.000 0.898 204 Q HN 0.326 nan 8.270 nan 0.000 0.426 205 F N 1.628 121.553 119.950 -0.041 0.000 2.095 205 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 205 F C 2.198 177.978 175.800 -0.034 0.000 1.104 205 F CA 1.706 59.677 58.000 -0.048 0.000 1.232 205 F CB -0.256 38.724 39.000 -0.033 0.000 0.987 205 F HN 0.143 nan 8.300 nan 0.000 0.475 206 Q N -0.395 119.392 119.800 -0.021 0.000 2.291 206 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 206 Q C 2.144 178.069 176.000 -0.125 0.000 0.976 206 Q CA 1.540 57.275 55.803 -0.114 0.000 0.875 206 Q CB -0.203 28.539 28.738 0.006 0.000 0.927 206 Q HN 0.600 nan 8.270 nan 0.000 0.450 207 E N 0.472 120.620 120.200 -0.086 0.000 2.046 207 E HA -0.161 4.188 4.350 -0.000 0.000 0.190 207 E C 1.384 177.909 176.600 -0.124 0.000 0.982 207 E CA 0.872 57.226 56.400 -0.077 0.000 0.800 207 E CB 0.273 29.949 29.700 -0.040 0.000 0.756 207 E HN 0.274 nan 8.360 nan 0.000 0.449 208 D N 0.606 120.902 120.400 -0.173 0.000 2.123 208 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 208 D C 1.999 178.123 176.300 -0.293 0.000 0.992 208 D CA 0.907 54.766 54.000 -0.234 0.000 0.833 208 D CB -0.186 40.448 40.800 -0.276 0.000 0.954 208 D HN 0.278 nan 8.370 nan 0.000 0.455 209 I N 0.945 121.311 120.570 -0.340 0.000 2.208 209 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 209 I C 2.307 178.331 176.117 -0.154 0.000 1.097 209 I CA 1.223 62.355 61.300 -0.279 0.000 1.363 209 I CB -0.128 37.695 38.000 -0.296 0.000 1.051 209 I HN -0.026 nan 8.210 nan 0.000 0.413 210 K N 0.252 120.579 120.400 -0.120 0.000 2.057 210 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 210 K C 2.054 178.628 176.600 -0.044 0.000 1.049 210 K CA 1.214 57.463 56.287 -0.064 0.000 0.931 210 K CB -0.244 32.228 32.500 -0.046 0.000 0.714 210 K HN 0.158 nan 8.250 nan 0.000 0.440 211 V N 1.711 121.588 119.914 -0.062 0.000 2.332 211 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 211 V C 2.284 178.398 176.094 0.034 0.000 1.055 211 V CA 1.748 64.040 62.300 -0.013 0.000 1.038 211 V CB -0.390 31.409 31.823 -0.041 0.000 0.651 211 V HN 0.342 nan 8.190 nan 0.000 0.450 212 M N -0.177 119.356 119.600 -0.111 0.000 2.077 212 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 212 M C 2.244 178.624 176.300 0.133 0.000 1.070 212 M CA 1.754 57.004 55.300 -0.084 0.000 1.125 212 M CB -0.625 31.753 32.600 -0.370 0.000 1.339 212 M HN 0.342 nan 8.290 nan 0.000 0.409 213 N N 0.829 119.536 118.700 0.012 0.000 2.104 213 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 213 N C 1.196 176.703 175.510 -0.004 0.000 1.024 213 N CA 1.467 54.509 53.050 -0.014 0.000 0.853 213 N CB -0.624 37.838 38.487 -0.042 0.000 1.008 213 N HN 0.298 nan 8.380 nan 0.000 0.424 214 D N 0.428 120.840 120.400 0.019 0.000 2.097 214 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 214 D C 2.040 178.356 176.300 0.026 0.000 0.989 214 D CA 0.408 54.419 54.000 0.019 0.000 0.827 214 D CB -0.413 40.404 40.800 0.027 0.000 0.966 214 D HN 0.121 nan 8.370 nan 0.000 0.456 215 L N 0.443 121.714 121.223 0.079 0.000 2.017 215 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 215 L C 2.167 178.998 176.870 -0.064 0.000 1.073 215 L CA 1.369 56.221 54.840 0.020 0.000 0.745 215 L CB -0.462 41.635 42.059 0.063 0.000 0.894 215 L HN -0.095 nan 8.230 nan 0.000 0.432 216 V N -0.132 119.751 119.914 -0.052 0.000 2.343 216 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 216 V C 2.330 178.354 176.094 -0.117 0.000 1.051 216 V CA 1.903 64.109 62.300 -0.158 0.000 1.036 216 V CB -0.902 30.804 31.823 -0.195 0.000 0.654 216 V HN 0.447 nan 8.190 nan 0.000 0.451 217 D N 0.073 120.421 120.400 -0.087 0.000 2.104 217 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 217 D C 2.163 178.430 176.300 -0.055 0.000 0.994 217 D CA 1.747 55.699 54.000 -0.079 0.000 0.830 217 D CB -0.198 40.561 40.800 -0.068 0.000 0.959 217 D HN 0.454 nan 8.370 nan 0.000 0.452 218 K N 0.576 120.951 120.400 -0.042 0.000 2.009 218 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 218 K C 2.318 178.901 176.600 -0.029 0.000 1.049 218 K CA 0.987 57.257 56.287 -0.030 0.000 0.929 218 K CB -0.244 32.243 32.500 -0.022 0.000 0.714 218 K HN 0.074 nan 8.250 nan 0.000 0.440 219 I N 0.969 121.517 120.570 -0.037 0.000 2.264 219 I HA -0.308 3.861 4.170 -0.000 0.000 0.248 219 I C 2.235 178.352 176.117 0.001 0.000 1.111 219 I CA 1.266 62.560 61.300 -0.009 0.000 1.382 219 I CB -0.237 37.786 38.000 0.039 0.000 1.060 219 I HN 0.241 nan 8.210 nan 0.000 0.418 220 I N 0.605 121.161 120.570 -0.024 0.000 2.202 220 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 220 I C 2.811 178.917 176.117 -0.019 0.000 1.091 220 I CA 1.342 62.627 61.300 -0.025 0.000 1.368 220 I CB -0.483 37.486 38.000 -0.053 0.000 1.058 220 I HN 0.169 nan 8.210 nan 0.000 0.410 221 A N 0.533 123.339 122.820 -0.023 0.000 1.902 221 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 221 A C 1.939 179.517 177.584 -0.010 0.000 1.181 221 A CA 2.174 54.201 52.037 -0.017 0.000 0.623 221 A CB -0.644 18.345 19.000 -0.019 0.000 0.818 221 A HN 0.339 nan 8.150 nan 0.000 0.443 222 D N -0.735 119.660 120.400 -0.008 0.000 2.144 222 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 222 D C 2.173 178.472 176.300 -0.002 0.000 0.984 222 D CA 1.098 55.096 54.000 -0.004 0.000 0.834 222 D CB -0.285 40.515 40.800 -0.000 0.000 0.955 222 D HN 0.427 nan 8.370 nan 0.000 0.465 223 R N 0.417 120.917 120.500 -0.000 0.000 2.075 223 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 223 R C 2.112 178.410 176.300 -0.004 0.000 1.126 223 R CA 1.135 57.236 56.100 0.000 0.000 0.963 223 R CB 0.061 30.366 30.300 0.007 0.000 0.858 223 R HN 0.272 nan 8.270 nan 0.000 0.435 224 K N -0.570 119.827 120.400 -0.005 0.000 2.432 224 K HA 0.124 4.444 4.320 -0.000 0.000 0.196 224 K C 1.658 178.255 176.600 -0.006 0.000 1.038 224 K CA 1.059 57.343 56.287 -0.005 0.000 0.986 224 K CB 0.258 32.754 32.500 -0.006 0.000 0.782 224 K HN 0.031 nan 8.250 nan 0.000 0.485 225 A N 2.041 124.858 122.820 -0.006 0.000 1.935 225 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 225 A C 2.197 179.778 177.584 -0.006 0.000 1.178 225 A CA 1.225 53.259 52.037 -0.005 0.000 0.640 225 A CB -0.286 18.711 19.000 -0.005 0.000 0.825 225 A HN 0.447 nan 8.150 nan 0.000 0.447 226 S N -1.871 113.825 115.700 -0.006 0.000 2.503 226 S HA 0.361 4.831 4.470 -0.000 0.000 0.217 226 S C 1.439 176.034 174.600 -0.009 0.000 0.999 226 S CA 1.030 59.226 58.200 -0.007 0.000 0.914 226 S CB -0.318 62.877 63.200 -0.008 0.000 0.782 226 S HN 1.860 nan 8.310 nan 0.000 0.520 227 G N 1.431 110.226 108.800 -0.008 0.000 2.198 227 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.260 227 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.260 227 G C -0.305 174.587 174.900 -0.013 0.000 1.025 227 G CA 0.240 45.334 45.100 -0.010 0.000 0.769 227 G HN 0.647 nan 8.290 nan 0.000 0.507 228 E N -0.027 120.164 120.200 -0.014 0.000 2.373 228 E HA 0.308 4.658 4.350 -0.000 0.000 0.267 228 E C 0.171 176.756 176.600 -0.026 0.000 1.032 228 E CA 0.037 56.426 56.400 -0.019 0.000 0.889 228 E CB 0.471 30.160 29.700 -0.017 0.000 0.984 228 E HN 0.218 nan 8.360 nan 0.000 0.425 229 Q N 2.099 121.880 119.800 -0.032 0.000 2.571 229 Q HA 0.271 4.611 4.340 -0.000 0.000 0.243 229 Q C -0.820 175.147 176.000 -0.054 0.000 1.055 229 Q CA -0.210 55.565 55.803 -0.047 0.000 0.815 229 Q CB 1.464 30.175 28.738 -0.044 0.000 1.151 229 Q HN 0.367 nan 8.270 nan 0.000 0.519 230 S N 0.568 116.232 115.700 -0.059 0.000 2.719 230 S HA 0.344 4.813 4.470 -0.000 0.000 0.285 230 S C 0.428 174.978 174.600 -0.083 0.000 1.137 230 S CA -0.681 57.488 58.200 -0.051 0.000 1.012 230 S CB 0.796 63.978 63.200 -0.029 0.000 1.134 230 S HN 0.377 nan 8.310 nan 0.000 0.544 231 D N 1.612 121.987 120.400 -0.043 0.000 2.491 231 D HA 0.121 4.761 4.640 -0.000 0.000 0.228 231 D C -0.350 176.008 176.300 0.097 0.000 1.183 231 D CA 0.000 53.980 54.000 -0.033 0.000 0.827 231 D CB -0.087 40.709 40.800 -0.007 0.000 0.989 231 D HN 0.508 nan 8.370 nan 0.000 0.494 232 D N -0.532 119.903 120.400 0.058 0.000 2.432 232 D HA 0.013 4.652 4.640 -0.000 0.000 0.258 232 D C 1.500 177.893 176.300 0.155 0.000 1.146 232 D CA -0.735 53.354 54.000 0.148 0.000 1.015 232 D CB 1.473 42.333 40.800 0.100 0.000 1.107 232 D HN -0.255 nan 8.370 nan 0.000 0.529 233 L N -0.084 121.242 121.223 0.172 0.000 2.131 233 L HA -0.111 4.228 4.340 -0.000 0.000 0.210 233 L C 2.225 179.219 176.870 0.207 0.000 1.092 233 L CA 0.912 55.878 54.840 0.211 0.000 0.759 233 L CB -1.384 40.731 42.059 0.092 0.000 0.903 233 L HN 0.473 nan 8.230 nan 0.000 0.435 234 L N -0.308 121.010 121.223 0.157 0.000 2.046 234 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 234 L C 2.403 179.306 176.870 0.053 0.000 1.077 234 L CA 1.881 56.788 54.840 0.111 0.000 0.747 234 L CB -0.869 41.257 42.059 0.112 0.000 0.896 234 L HN 0.188 nan 8.230 nan 0.000 0.432 235 T N -1.348 113.197 114.554 -0.015 0.000 2.684 235 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 235 T C 1.678 176.341 174.700 -0.061 0.000 1.036 235 T CA 1.970 64.019 62.100 -0.084 0.000 1.148 235 T CB -0.519 68.234 68.868 -0.193 0.000 0.863 235 T HN 0.566 nan 8.240 nan 0.000 0.436 236 H N 0.311 119.407 119.070 0.044 0.000 2.422 236 H HA 0.070 4.626 4.556 -0.000 0.000 0.298 236 H C 2.234 177.584 175.328 0.036 0.000 1.098 236 H CA 1.168 57.236 56.048 0.033 0.000 1.315 236 H CB -0.139 29.642 29.762 0.032 0.000 1.382 236 H HN 0.282 nan 8.280 nan 0.000 0.523 237 M N -0.323 119.374 119.600 0.162 0.000 2.388 237 M HA -0.033 4.447 4.480 -0.000 0.000 0.265 237 M C 1.672 178.010 176.300 0.063 0.000 1.088 237 M CA 0.854 56.219 55.300 0.108 0.000 1.134 237 M CB 0.242 32.904 32.600 0.103 0.000 1.384 237 M HN 0.254 nan 8.290 nan 0.000 0.447 238 L N 0.016 121.268 121.223 0.047 0.000 2.131 238 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 238 L C 1.257 178.142 176.870 0.025 0.000 1.087 238 L CA 0.767 55.623 54.840 0.025 0.000 0.767 238 L CB -0.479 41.587 42.059 0.012 0.000 0.917 238 L HN 0.305 nan 8.230 nan 0.000 0.441 239 N N 0.064 118.783 118.700 0.032 0.000 2.270 239 N HA 0.087 4.827 4.740 -0.000 0.000 0.198 239 N C 0.489 176.025 175.510 0.043 0.000 1.117 239 N CA 0.158 53.227 53.050 0.030 0.000 0.845 239 N CB 0.419 38.920 38.487 0.023 0.000 0.980 239 N HN 0.146 nan 8.380 nan 0.000 0.486 240 G N -0.154 108.678 108.800 0.052 0.000 2.412 240 G HA2 0.565 4.525 3.960 -0.000 0.000 0.318 240 G HA3 0.565 4.525 3.960 -0.000 0.000 0.318 240 G C -0.471 174.448 174.900 0.033 0.000 1.146 240 G CA -0.314 44.815 45.100 0.049 0.000 0.882 240 G HN -0.033 nan 8.290 nan 0.000 0.501 241 K N 0.199 120.615 120.400 0.026 0.000 2.501 241 K HA 0.202 4.522 4.320 -0.000 0.000 0.252 241 K C -1.536 175.074 176.600 0.017 0.000 0.934 241 K CA -0.815 55.484 56.287 0.021 0.000 0.797 241 K CB 2.507 35.018 32.500 0.019 0.000 1.270 241 K HN 0.567 nan 8.250 nan 0.000 0.431 242 D N 3.034 123.445 120.400 0.018 0.000 2.383 242 D HA 0.112 4.751 4.640 -0.000 0.000 0.252 242 D C -1.888 174.424 176.300 0.020 0.000 1.166 242 D CA -1.901 52.108 54.000 0.016 0.000 0.879 242 D CB 1.344 42.156 40.800 0.020 0.000 1.164 242 D HN 0.111 nan 8.370 nan 0.000 0.462 243 P HA -0.026 nan 4.420 nan 0.000 0.236 243 P C 0.117 177.434 177.300 0.028 0.000 1.172 243 P CA 0.831 63.944 63.100 0.021 0.000 0.759 243 P CB 0.252 31.964 31.700 0.020 0.000 0.843 244 E N -2.020 118.199 120.200 0.032 0.000 2.330 244 E HA 0.032 4.382 4.350 -0.000 0.000 0.200 244 E C 1.162 177.783 176.600 0.036 0.000 0.922 244 E CA 1.149 57.572 56.400 0.038 0.000 0.935 244 E CB 0.119 29.849 29.700 0.050 0.000 0.917 244 E HN 0.294 nan 8.360 nan 0.000 0.491 245 T N -3.325 111.249 114.554 0.034 0.000 2.975 245 T HA 0.301 4.650 4.350 -0.000 0.000 0.261 245 T C 1.550 176.266 174.700 0.026 0.000 0.984 245 T CA 0.344 62.463 62.100 0.032 0.000 0.911 245 T CB 0.977 69.867 68.868 0.036 0.000 1.127 245 T HN 0.210 nan 8.240 nan 0.000 0.514 246 G N 1.810 110.625 108.800 0.025 0.000 2.166 246 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 246 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 246 G C -0.248 174.665 174.900 0.021 0.000 0.986 246 G CA 0.365 45.478 45.100 0.021 0.000 0.683 246 G HN 0.680 nan 8.290 nan 0.000 0.527 247 E N 1.158 121.372 120.200 0.024 0.000 2.277 247 E HA 0.491 4.841 4.350 -0.000 0.000 0.274 247 E C -2.128 174.485 176.600 0.023 0.000 1.022 247 E CA -1.761 54.653 56.400 0.023 0.000 0.853 247 E CB 1.877 31.593 29.700 0.027 0.000 1.086 247 E HN 0.281 nan 8.360 nan 0.000 0.397 248 P HA 0.230 nan 4.420 nan 0.000 0.286 248 P C -0.948 176.365 177.300 0.023 0.000 1.292 248 P CA -0.734 62.379 63.100 0.022 0.000 0.842 248 P CB 0.981 32.693 31.700 0.020 0.000 1.207 249 L N 1.907 123.144 121.223 0.023 0.000 2.395 249 L HA 0.223 4.563 4.340 -0.000 0.000 0.269 249 L C 0.845 177.725 176.870 0.017 0.000 1.133 249 L CA 0.274 55.128 54.840 0.023 0.000 0.812 249 L CB -0.463 41.610 42.059 0.024 0.000 1.125 249 L HN 0.427 nan 8.230 nan 0.000 0.452 250 D N 1.508 121.920 120.400 0.020 0.000 2.358 250 D HA 0.034 4.674 4.640 -0.000 0.000 0.244 250 D C 0.141 176.437 176.300 -0.008 0.000 1.163 250 D CA -0.481 53.525 54.000 0.011 0.000 0.945 250 D CB 0.910 41.722 40.800 0.020 0.000 1.152 250 D HN 0.406 nan 8.370 nan 0.000 0.451 251 D N -0.073 120.314 120.400 -0.023 0.000 2.218 251 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 251 D C 1.476 177.717 176.300 -0.097 0.000 0.976 251 D CA 0.917 54.886 54.000 -0.051 0.000 0.853 251 D CB 0.113 40.885 40.800 -0.047 0.000 0.939 251 D HN 0.656 nan 8.370 nan 0.000 0.481 252 E N 0.585 120.729 120.200 -0.092 0.000 2.076 252 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 252 E C 1.927 178.409 176.600 -0.195 0.000 0.979 252 E CA 0.390 56.678 56.400 -0.188 0.000 0.807 252 E CB 0.100 29.750 29.700 -0.082 0.000 0.761 252 E HN 0.098 nan 8.360 nan 0.000 0.454 253 N N 0.808 119.515 118.700 0.012 0.000 2.142 253 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 253 N C 2.092 177.612 175.510 0.016 0.000 1.023 253 N CA 0.988 54.110 53.050 0.120 0.000 0.852 253 N CB -0.079 38.468 38.487 0.101 0.000 0.998 253 N HN 0.215 nan 8.380 nan 0.000 0.424 254 I N 1.141 121.685 120.570 -0.043 0.000 2.208 254 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 254 I C 2.816 178.847 176.117 -0.143 0.000 1.097 254 I CA 0.927 62.184 61.300 -0.073 0.000 1.363 254 I CB -0.303 37.664 38.000 -0.054 0.000 1.051 254 I HN 0.220 nan 8.210 nan 0.000 0.413 255 R N 0.428 120.810 120.500 -0.197 0.000 2.070 255 R HA -0.227 4.113 4.340 -0.000 0.000 0.233 255 R C 2.471 178.640 176.300 -0.219 0.000 1.137 255 R CA 1.929 57.869 56.100 -0.268 0.000 0.945 255 R CB -0.401 29.670 30.300 -0.381 0.000 0.845 255 R HN 0.210 nan 8.270 nan 0.000 0.430 256 Y N 1.184 121.421 120.300 -0.105 0.000 2.274 256 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 256 Y C 2.617 178.400 175.900 -0.196 0.000 1.145 256 Y CA 1.014 59.053 58.100 -0.101 0.000 1.203 256 Y CB -0.355 38.070 38.460 -0.060 0.000 0.984 256 Y HN 0.165 nan 8.280 nan 0.000 0.533 257 Q N -0.040 119.679 119.800 -0.135 0.000 2.046 257 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 257 Q C 2.509 177.961 176.000 -0.913 0.000 0.975 257 Q CA 1.418 56.931 55.803 -0.483 0.000 0.836 257 Q CB -0.640 27.850 28.738 -0.413 0.000 0.896 257 Q HN 0.533 nan 8.270 nan 0.000 0.428 258 I N 0.558 120.787 120.570 -0.568 0.000 2.179 258 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 258 I C 2.311 178.278 176.117 -0.250 0.000 1.088 258 I CA 1.021 62.051 61.300 -0.449 0.000 1.357 258 I CB -0.335 37.398 38.000 -0.444 0.000 1.051 258 I HN 0.117 nan 8.210 nan 0.000 0.409 259 I N 0.315 120.807 120.570 -0.129 0.000 2.335 259 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 259 I C 2.466 178.618 176.117 0.059 0.000 1.129 259 I CA 1.471 62.808 61.300 0.062 0.000 1.402 259 I CB -0.667 37.428 38.000 0.159 0.000 1.069 259 I HN 0.268 nan 8.210 nan 0.000 0.424 260 T N 0.917 115.438 114.554 -0.056 0.000 2.821 260 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 260 T C 1.612 176.331 174.700 0.032 0.000 1.046 260 T CA 1.208 63.283 62.100 -0.042 0.000 1.139 260 T CB -0.207 68.610 68.868 -0.084 0.000 0.871 260 T HN 0.109 nan 8.240 nan 0.000 0.454 261 F N 1.193 121.149 119.950 0.010 0.000 2.171 261 F HA 0.098 4.625 4.527 -0.000 0.000 0.300 261 F C 2.055 177.863 175.800 0.012 0.000 1.090 261 F CA 0.075 58.066 58.000 -0.015 0.000 1.293 261 F CB -1.177 37.823 39.000 0.001 0.000 1.013 261 F HN 0.144 nan 8.300 nan 0.000 0.486 262 L N 0.139 121.508 121.223 0.243 0.000 2.007 262 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 262 L C 2.552 179.536 176.870 0.190 0.000 1.073 262 L CA 1.391 56.349 54.840 0.196 0.000 0.744 262 L CB -0.825 41.356 42.059 0.204 0.000 0.898 262 L HN 0.120 nan 8.230 nan 0.000 0.435 263 I N -2.244 118.423 120.570 0.163 0.000 2.361 263 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 263 I C 2.401 178.570 176.117 0.087 0.000 1.133 263 I CA 1.560 62.979 61.300 0.200 0.000 1.413 263 I CB -0.560 37.581 38.000 0.235 0.000 1.073 263 I HN 0.102 nan 8.210 nan 0.000 0.424 264 A N 1.132 123.895 122.820 -0.095 0.000 2.030 264 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 264 A C 2.264 179.785 177.584 -0.105 0.000 1.164 264 A CA 0.982 52.818 52.037 -0.335 0.000 0.697 264 A CB -0.755 17.856 19.000 -0.649 0.000 0.827 264 A HN 0.540 nan 8.150 nan 0.000 0.457 265 G N -1.029 107.796 108.800 0.041 0.000 2.709 265 G HA2 0.110 4.070 3.960 -0.000 0.000 0.208 265 G HA3 0.110 4.070 3.960 -0.000 0.000 0.208 265 G C 1.240 176.234 174.900 0.157 0.000 1.129 265 G CA 0.844 45.995 45.100 0.084 0.000 0.793 265 G HN 0.839 nan 8.290 nan 0.000 0.524 266 H N -0.243 118.872 119.070 0.076 0.000 2.333 266 H HA 0.212 4.768 4.556 -0.000 0.000 0.302 266 H C 2.108 177.484 175.328 0.079 0.000 1.075 266 H CA 1.544 57.646 56.048 0.091 0.000 1.348 266 H CB -0.109 29.705 29.762 0.086 0.000 1.393 266 H HN 0.333 nan 8.280 nan 0.000 0.509 267 E N 0.036 119.819 120.200 -0.695 0.000 2.107 267 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 267 E C 2.356 178.871 176.600 -0.140 0.000 0.982 267 E CA 1.567 57.679 56.400 -0.480 0.000 0.809 267 E CB 0.113 29.540 29.700 -0.454 0.000 0.756 267 E HN 0.778 nan 8.360 nan 0.000 0.459 268 T N -1.356 113.162 114.554 -0.060 0.000 2.746 268 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 268 T C 2.036 176.789 174.700 0.090 0.000 1.039 268 T CA 1.703 63.825 62.100 0.038 0.000 1.142 268 T CB -0.661 68.242 68.868 0.058 0.000 0.866 268 T HN -0.023 nan 8.240 nan 0.000 0.444 269 T N 2.344 116.962 114.554 0.106 0.000 2.904 269 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 269 T C 2.527 177.304 174.700 0.128 0.000 1.059 269 T CA 1.387 63.581 62.100 0.157 0.000 1.137 269 T CB -0.486 68.505 68.868 0.204 0.000 0.879 269 T HN 0.724 nan 8.240 nan 0.000 0.467 270 S N 1.498 117.244 115.700 0.078 0.000 2.387 270 S HA 0.035 4.505 4.470 -0.000 0.000 0.226 270 S C 2.435 177.054 174.600 0.031 0.000 1.026 270 S CA 1.055 59.291 58.200 0.059 0.000 0.972 270 S CB -1.107 62.109 63.200 0.027 0.000 0.814 270 S HN 0.475 nan 8.310 nan 0.000 0.477 271 G N 2.219 111.027 108.800 0.013 0.000 2.446 271 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 271 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 271 G C 1.407 176.378 174.900 0.119 0.000 1.168 271 G CA 0.871 45.961 45.100 -0.016 0.000 0.771 271 G HN 0.443 nan 8.290 nan 0.000 0.551 272 L N -0.040 121.315 121.223 0.220 0.000 1.990 272 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 272 L C 2.941 179.965 176.870 0.255 0.000 1.072 272 L CA 1.488 56.502 54.840 0.290 0.000 0.755 272 L CB -0.315 41.880 42.059 0.227 0.000 0.889 272 L HN 0.243 nan 8.230 nan 0.000 0.432 273 L N -0.829 120.502 121.223 0.179 0.000 2.131 273 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 273 L C 2.593 179.554 176.870 0.150 0.000 1.092 273 L CA 1.258 56.195 54.840 0.161 0.000 0.759 273 L CB -0.358 41.784 42.059 0.138 0.000 0.903 273 L HN 0.252 nan 8.230 nan 0.000 0.435 274 S N -0.596 115.155 115.700 0.084 0.000 2.357 274 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 274 S C 1.766 176.379 174.600 0.023 0.000 1.031 274 S CA 1.048 59.274 58.200 0.043 0.000 0.982 274 S CB -0.345 62.775 63.200 -0.135 0.000 0.853 274 S HN 0.193 nan 8.310 nan 0.000 0.458 275 F N 2.211 122.212 119.950 0.084 0.000 2.102 275 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 275 F C 2.652 178.584 175.800 0.219 0.000 1.105 275 F CA 0.584 58.635 58.000 0.084 0.000 1.239 275 F CB -1.170 37.971 39.000 0.236 0.000 0.991 275 F HN 0.174 nan 8.300 nan 0.000 0.474 276 A N -0.168 122.916 122.820 0.440 0.000 1.883 276 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 276 A C 2.158 179.856 177.584 0.190 0.000 1.186 276 A CA 1.747 53.986 52.037 0.337 0.000 0.624 276 A CB -1.191 17.972 19.000 0.271 0.000 0.822 276 A HN 0.348 nan 8.150 nan 0.000 0.444 277 L N -1.503 119.815 121.223 0.157 0.000 2.083 277 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 277 L C 2.291 179.203 176.870 0.070 0.000 1.083 277 L CA 2.419 57.306 54.840 0.078 0.000 0.752 277 L CB -0.956 41.154 42.059 0.084 0.000 0.899 277 L HN 0.554 nan 8.230 nan 0.000 0.433 278 Y N -0.556 119.664 120.300 -0.133 0.000 2.070 278 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 278 Y C 2.158 177.819 175.900 -0.398 0.000 1.148 278 Y CA 2.113 59.908 58.100 -0.508 0.000 1.125 278 Y CB -0.705 37.221 38.460 -0.889 0.000 0.975 278 Y HN 0.184 nan 8.280 nan 0.000 0.492 279 F N 0.015 119.747 119.950 -0.363 0.000 2.216 279 F HA -0.193 4.333 4.527 -0.000 0.000 0.300 279 F C 2.288 177.726 175.800 -0.605 0.000 1.085 279 F CA 1.302 58.864 58.000 -0.730 0.000 1.326 279 F CB -0.806 37.375 39.000 -1.365 0.000 1.027 279 F HN 0.108 nan 8.300 nan 0.000 0.497 280 L N -1.174 119.941 121.223 -0.180 0.000 2.056 280 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 280 L C 2.429 179.288 176.870 -0.019 0.000 1.078 280 L CA 0.725 55.558 54.840 -0.012 0.000 0.749 280 L CB -0.591 41.505 42.059 0.062 0.000 0.901 280 L HN -0.063 nan 8.230 nan 0.000 0.433 281 V N -0.406 119.463 119.914 -0.076 0.000 2.667 281 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 281 V C 2.313 178.347 176.094 -0.100 0.000 1.065 281 V CA 1.334 63.614 62.300 -0.033 0.000 1.083 281 V CB -0.307 31.538 31.823 0.037 0.000 0.692 281 V HN 0.340 nan 8.190 nan 0.000 0.468 282 K N 0.087 120.339 120.400 -0.247 0.000 2.365 282 K HA 0.135 4.455 4.320 -0.000 0.000 0.197 282 K C 0.549 177.096 176.600 -0.089 0.000 1.042 282 K CA 0.345 56.486 56.287 -0.242 0.000 0.987 282 K CB -0.059 32.150 32.500 -0.486 0.000 0.779 282 K HN 0.418 nan 8.250 nan 0.000 0.484 283 N N 1.444 120.126 118.700 -0.030 0.000 2.904 283 N HA 0.149 4.889 4.740 -0.000 0.000 0.257 283 N C -2.347 173.212 175.510 0.082 0.000 1.363 283 N CA -1.274 51.822 53.050 0.078 0.000 0.856 283 N CB 1.654 40.269 38.487 0.213 0.000 1.166 283 N HN -0.180 nan 8.380 nan 0.000 0.499 284 P HA -0.180 nan 4.420 nan 0.000 0.218 284 P C 0.772 178.050 177.300 -0.038 0.000 1.152 284 P CA 1.596 64.660 63.100 -0.060 0.000 0.857 284 P CB 0.245 31.838 31.700 -0.178 0.000 0.787 285 H N -2.186 116.951 119.070 0.111 0.000 2.436 285 H HA -0.019 4.537 4.556 -0.000 0.000 0.294 285 H C 1.798 177.211 175.328 0.140 0.000 1.048 285 H CA 0.468 56.578 56.048 0.104 0.000 1.353 285 H CB -0.325 29.490 29.762 0.088 0.000 1.414 285 H HN -0.073 nan 8.280 nan 0.000 0.536 286 V N 0.742 120.851 119.914 0.324 0.000 2.323 286 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 286 V C 2.325 178.635 176.094 0.359 0.000 1.041 286 V CA 1.364 63.903 62.300 0.397 0.000 1.025 286 V CB -0.486 31.637 31.823 0.500 0.000 0.656 286 V HN 0.296 nan 8.190 nan 0.000 0.451 287 L N 0.194 121.578 121.223 0.269 0.000 2.081 287 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 287 L C 2.388 179.378 176.870 0.200 0.000 1.080 287 L CA 2.217 57.194 54.840 0.228 0.000 0.754 287 L CB -0.786 41.378 42.059 0.174 0.000 0.893 287 L HN 0.403 nan 8.230 nan 0.000 0.433 288 Q N -1.020 118.880 119.800 0.167 0.000 2.079 288 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 288 Q C 2.156 178.206 176.000 0.083 0.000 0.974 288 Q CA 1.515 57.392 55.803 0.123 0.000 0.840 288 Q CB 0.078 28.891 28.738 0.125 0.000 0.898 288 Q HN 0.379 nan 8.270 nan 0.000 0.430 289 K N 0.174 120.603 120.400 0.048 0.000 2.025 289 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 289 K C 1.809 178.385 176.600 -0.039 0.000 1.049 289 K CA 1.308 57.510 56.287 -0.141 0.000 0.933 289 K CB -0.385 31.791 32.500 -0.540 0.000 0.714 289 K HN 0.291 nan 8.250 nan 0.000 0.438 290 A N 0.775 123.719 122.820 0.207 0.000 1.858 290 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 290 A C 2.356 180.058 177.584 0.196 0.000 1.190 290 A CA 2.147 54.382 52.037 0.331 0.000 0.617 290 A CB -1.127 18.104 19.000 0.385 0.000 0.827 290 A HN 0.321 nan 8.150 nan 0.000 0.443 291 A N -0.272 122.651 122.820 0.172 0.000 1.940 291 A HA -0.208 4.111 4.320 -0.000 0.000 0.219 291 A C 1.930 179.565 177.584 0.084 0.000 1.176 291 A CA 1.761 53.881 52.037 0.139 0.000 0.631 291 A CB -0.564 18.521 19.000 0.142 0.000 0.814 291 A HN 0.670 nan 8.150 nan 0.000 0.446 292 E N -0.811 119.427 120.200 0.062 0.000 2.072 292 E HA -0.201 4.148 4.350 -0.000 0.000 0.191 292 E C 2.077 178.693 176.600 0.026 0.000 0.985 292 E CA 1.127 57.545 56.400 0.029 0.000 0.801 292 E CB -0.148 29.555 29.700 0.007 0.000 0.750 292 E HN 0.847 nan 8.360 nan 0.000 0.452 293 E N 1.011 121.235 120.200 0.041 0.000 2.051 293 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 293 E C 2.100 178.731 176.600 0.052 0.000 0.991 293 E CA 1.033 57.463 56.400 0.050 0.000 0.799 293 E CB -0.077 29.680 29.700 0.096 0.000 0.748 293 E HN 0.189 nan 8.360 nan 0.000 0.449 294 A N 1.358 124.220 122.820 0.069 0.000 1.892 294 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 294 A C 2.445 180.037 177.584 0.013 0.000 1.188 294 A CA 2.260 54.329 52.037 0.053 0.000 0.631 294 A CB -1.018 18.029 19.000 0.079 0.000 0.822 294 A HN 0.450 nan 8.150 nan 0.000 0.447 295 A N -0.782 122.041 122.820 0.005 0.000 1.969 295 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 295 A C 2.229 179.803 177.584 -0.017 0.000 1.169 295 A CA 1.692 53.715 52.037 -0.024 0.000 0.635 295 A CB -0.426 18.560 19.000 -0.022 0.000 0.810 295 A HN 0.593 nan 8.150 nan 0.000 0.445 296 R N -0.679 119.819 120.500 -0.002 0.000 2.093 296 R HA -0.008 4.331 4.340 -0.000 0.000 0.224 296 R C 1.651 177.952 176.300 0.001 0.000 1.101 296 R CA 1.576 57.675 56.100 -0.001 0.000 0.979 296 R CB -0.132 30.171 30.300 0.004 0.000 0.877 296 R HN 0.295 nan 8.270 nan 0.000 0.441 297 V N 1.089 121.007 119.914 0.006 0.000 2.426 297 V HA -0.024 4.096 4.120 -0.000 0.000 0.242 297 V C 1.404 177.500 176.094 0.003 0.000 1.036 297 V CA 0.810 63.114 62.300 0.007 0.000 1.044 297 V CB -0.086 31.746 31.823 0.015 0.000 0.688 297 V HN 0.231 nan 8.190 nan 0.000 0.462 298 L N 2.571 123.793 121.223 -0.001 0.000 2.511 298 L HA 0.075 4.415 4.340 -0.000 0.000 0.239 298 L C 1.360 178.218 176.870 -0.019 0.000 1.400 298 L CA -0.036 54.802 54.840 -0.004 0.000 1.226 298 L CB -0.110 41.945 42.059 -0.007 0.000 1.475 298 L HN 0.350 nan 8.230 nan 0.000 0.428 299 V N -4.143 115.765 119.914 -0.010 0.000 3.510 299 V HA 0.102 4.222 4.120 -0.000 0.000 0.270 299 V C 0.378 176.469 176.094 -0.006 0.000 1.201 299 V CA 0.416 62.708 62.300 -0.014 0.000 1.166 299 V CB -0.556 31.262 31.823 -0.008 0.000 0.825 299 V HN 0.367 nan 8.190 nan 0.000 0.484 300 D N 0.449 120.852 120.400 0.004 0.000 2.342 300 D HA 0.416 5.056 4.640 -0.000 0.000 0.243 300 D C -1.976 174.340 176.300 0.026 0.000 1.019 300 D CA -1.915 52.095 54.000 0.016 0.000 0.864 300 D CB 1.996 42.813 40.800 0.028 0.000 1.315 300 D HN -0.058 nan 8.370 nan 0.000 0.468 301 P HA -0.119 nan 4.420 nan 0.000 0.217 301 P C 0.135 177.475 177.300 0.067 0.000 1.148 301 P CA 0.921 64.051 63.100 0.050 0.000 0.834 301 P CB 0.508 32.228 31.700 0.034 0.000 0.783 302 V N -0.679 119.271 119.914 0.059 0.000 2.686 302 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 302 V C -2.512 173.637 176.094 0.093 0.000 1.065 302 V CA -2.297 60.045 62.300 0.070 0.000 0.894 302 V CB 2.222 34.078 31.823 0.055 0.000 1.004 302 V HN -0.162 nan 8.190 nan 0.000 0.424 303 P HA 0.211 nan 4.420 nan 0.000 0.267 303 P C -0.514 176.941 177.300 0.258 0.000 1.205 303 P CA 0.166 63.354 63.100 0.147 0.000 0.765 303 P CB 0.504 32.289 31.700 0.140 0.000 0.828 304 S N 2.425 118.206 115.700 0.134 0.000 2.672 304 S HA 0.195 4.665 4.470 -0.000 0.000 0.276 304 S C 0.875 175.369 174.600 -0.177 0.000 1.207 304 S CA -0.429 57.801 58.200 0.049 0.000 1.002 304 S CB 0.365 63.583 63.200 0.030 0.000 0.998 304 S HN 0.478 nan 8.310 nan 0.000 0.542 305 Y N 1.571 121.523 120.300 -0.580 0.000 2.181 305 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 305 Y C 2.171 177.987 175.900 -0.141 0.000 1.146 305 Y CA 1.863 59.653 58.100 -0.518 0.000 1.164 305 Y CB -0.212 37.998 38.460 -0.417 0.000 0.982 305 Y HN 0.590 nan 8.280 nan 0.000 0.515 306 K N 0.481 120.861 120.400 -0.033 0.000 2.032 306 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 306 K C 2.025 178.564 176.600 -0.101 0.000 1.048 306 K CA 2.054 58.307 56.287 -0.056 0.000 0.927 306 K CB -0.454 32.061 32.500 0.025 0.000 0.712 306 K HN 0.574 nan 8.250 nan 0.000 0.441 307 Q N 0.251 120.013 119.800 -0.064 0.000 2.124 307 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 307 Q C 2.102 178.068 176.000 -0.058 0.000 0.977 307 Q CA 1.140 56.919 55.803 -0.039 0.000 0.850 307 Q CB -0.067 28.669 28.738 -0.003 0.000 0.901 307 Q HN 0.044 nan 8.270 nan 0.000 0.429 308 V N 1.199 121.056 119.914 -0.095 0.000 2.407 308 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 308 V C 1.790 177.811 176.094 -0.121 0.000 1.055 308 V CA 1.756 63.987 62.300 -0.115 0.000 1.049 308 V CB -0.379 31.329 31.823 -0.193 0.000 0.662 308 V HN 0.279 nan 8.190 nan 0.000 0.455 309 K N -0.329 119.967 120.400 -0.173 0.000 2.439 309 K HA -0.080 4.240 4.320 -0.000 0.000 0.197 309 K C 1.930 178.497 176.600 -0.055 0.000 1.041 309 K CA 0.691 56.900 56.287 -0.130 0.000 0.970 309 K CB -0.057 32.321 32.500 -0.204 0.000 0.773 309 K HN 0.569 nan 8.250 nan 0.000 0.479 310 Q N 0.155 119.931 119.800 -0.041 0.000 2.356 310 Q HA 0.125 4.465 4.340 -0.000 0.000 0.205 310 Q C 0.102 176.113 176.000 0.018 0.000 0.901 310 Q CA 0.028 55.827 55.803 -0.006 0.000 0.938 310 Q CB 0.436 29.171 28.738 -0.005 0.000 1.081 310 Q HN 0.239 nan 8.270 nan 0.000 0.517 311 L N 1.745 122.977 121.223 0.015 0.000 2.511 311 L HA 0.043 4.383 4.340 -0.000 0.000 0.239 311 L C 0.966 177.874 176.870 0.064 0.000 1.400 311 L CA -0.394 54.474 54.840 0.046 0.000 1.226 311 L CB -0.107 41.974 42.059 0.036 0.000 1.475 311 L HN -0.040 nan 8.230 nan 0.000 0.428 312 K N 0.612 121.059 120.400 0.077 0.000 2.001 312 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 312 K C 1.769 178.438 176.600 0.116 0.000 1.050 312 K CA 1.752 58.092 56.287 0.088 0.000 0.934 312 K CB -0.495 32.060 32.500 0.093 0.000 0.718 312 K HN 0.362 nan 8.250 nan 0.000 0.443 313 Y N 0.739 121.061 120.300 0.037 0.000 2.224 313 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 313 Y C 1.927 177.859 175.900 0.054 0.000 1.146 313 Y CA 1.087 59.213 58.100 0.043 0.000 1.182 313 Y CB -0.184 38.305 38.460 0.048 0.000 0.983 313 Y HN -0.169 nan 8.280 nan 0.000 0.524 314 V N -0.220 119.751 119.914 0.095 0.000 2.332 314 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 314 V C 2.603 178.683 176.094 -0.025 0.000 1.055 314 V CA 1.928 64.254 62.300 0.044 0.000 1.038 314 V CB -1.571 30.310 31.823 0.097 0.000 0.651 314 V HN 0.609 nan 8.190 nan 0.000 0.450 315 G N -0.744 108.048 108.800 -0.013 0.000 2.440 315 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 315 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 315 G C 1.623 176.462 174.900 -0.101 0.000 1.154 315 G CA 1.110 46.199 45.100 -0.019 0.000 0.767 315 G HN 0.431 nan 8.290 nan 0.000 0.552 316 M N 0.011 119.510 119.600 -0.168 0.000 2.159 316 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 316 M C 2.675 178.753 176.300 -0.370 0.000 1.063 316 M CA 0.877 56.013 55.300 -0.272 0.000 1.110 316 M CB -0.298 32.136 32.600 -0.276 0.000 1.374 316 M HN 0.123 nan 8.290 nan 0.000 0.411 317 V N 0.414 120.128 119.914 -0.334 0.000 2.295 317 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 317 V C 2.332 178.429 176.094 0.005 0.000 1.049 317 V CA 1.361 63.581 62.300 -0.134 0.000 1.024 317 V CB -0.623 31.213 31.823 0.021 0.000 0.648 317 V HN 0.346 nan 8.190 nan 0.000 0.447 318 L N 0.235 121.455 121.223 -0.006 0.000 2.017 318 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 318 L C 2.139 178.991 176.870 -0.030 0.000 1.073 318 L CA 1.910 56.783 54.840 0.055 0.000 0.745 318 L CB -1.854 40.254 42.059 0.081 0.000 0.894 318 L HN 0.429 nan 8.230 nan 0.000 0.432 319 N N -0.828 117.739 118.700 -0.221 0.000 2.166 319 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 319 N C 1.732 176.803 175.510 -0.732 0.000 1.019 319 N CA 0.909 53.671 53.050 -0.479 0.000 0.856 319 N CB 0.074 37.954 38.487 -1.011 0.000 0.993 319 N HN 0.278 nan 8.380 nan 0.000 0.426 320 E N 1.085 120.878 120.200 -0.679 0.000 2.106 320 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 320 E C 1.755 178.246 176.600 -0.182 0.000 0.984 320 E CA 1.116 57.226 56.400 -0.483 0.000 0.806 320 E CB -0.184 29.130 29.700 -0.643 0.000 0.750 320 E HN 0.344 nan 8.360 nan 0.000 0.458 321 A N 0.132 122.991 122.820 0.066 0.000 1.969 321 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 321 A C 2.004 179.651 177.584 0.105 0.000 1.169 321 A CA 1.039 53.192 52.037 0.193 0.000 0.635 321 A CB -0.485 18.757 19.000 0.403 0.000 0.810 321 A HN 0.330 nan 8.150 nan 0.000 0.445 322 L N -0.296 120.969 121.223 0.069 0.000 2.141 322 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 322 L C 2.418 179.350 176.870 0.104 0.000 1.094 322 L CA 1.724 56.605 54.840 0.068 0.000 0.763 322 L CB -0.907 41.184 42.059 0.053 0.000 0.908 322 L HN 0.496 nan 8.230 nan 0.000 0.437 323 R N -0.763 119.771 120.500 0.057 0.000 2.061 323 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 323 R C 2.346 178.594 176.300 -0.086 0.000 1.140 323 R CA 1.426 57.483 56.100 -0.072 0.000 0.940 323 R CB -0.315 29.767 30.300 -0.363 0.000 0.839 323 R HN 0.272 nan 8.270 nan 0.000 0.429 324 L N -1.033 120.036 121.223 -0.257 0.000 2.046 324 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 324 L C 0.426 176.862 176.870 -0.724 0.000 1.077 324 L CA 1.231 55.777 54.840 -0.489 0.000 0.747 324 L CB -0.080 41.681 42.059 -0.496 0.000 0.896 324 L HN 0.294 nan 8.230 nan 0.000 0.432 325 W N -0.133 121.064 121.300 -0.172 0.000 2.387 325 W HA 0.271 4.931 4.660 -0.000 0.000 0.285 325 W C -2.256 174.131 176.519 -0.220 0.000 1.011 325 W CA -1.757 55.391 57.345 -0.329 0.000 1.576 325 W CB 0.668 29.573 29.460 -0.925 0.000 1.540 325 W HN -0.200 nan 8.180 nan 0.000 0.383 326 P HA -0.018 nan 4.420 nan 0.000 0.266 326 P C 1.120 178.478 177.300 0.095 0.000 1.215 326 P CA 0.645 63.771 63.100 0.044 0.000 0.763 326 P CB 1.185 32.868 31.700 -0.028 0.000 0.806 327 T N 0.614 115.235 114.554 0.112 0.000 2.977 327 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 327 T C 0.995 175.758 174.700 0.105 0.000 1.105 327 T CA 0.753 62.951 62.100 0.162 0.000 1.116 327 T CB -0.189 68.793 68.868 0.190 0.000 0.878 327 T HN 0.482 nan 8.240 nan 0.000 0.509 328 A N 2.808 125.665 122.820 0.063 0.000 2.508 328 A HA 0.592 4.912 4.320 -0.000 0.000 0.336 328 A C -1.123 176.509 177.584 0.079 0.000 1.360 328 A CA -1.736 50.351 52.037 0.083 0.000 0.841 328 A CB 1.058 20.108 19.000 0.083 0.000 1.136 328 A HN 0.161 nan 8.150 nan 0.000 0.489 329 P HA -0.012 nan 4.420 nan 0.000 0.221 329 P C 0.457 177.787 177.300 0.050 0.000 1.145 329 P CA 1.835 64.975 63.100 0.067 0.000 0.795 329 P CB 0.314 32.066 31.700 0.087 0.000 0.775 330 A N -0.853 122.022 122.820 0.092 0.000 2.612 330 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 330 A C -1.489 176.200 177.584 0.175 0.000 1.075 330 A CA -0.717 51.354 52.037 0.057 0.000 0.680 330 A CB 0.649 19.646 19.000 -0.005 0.000 1.279 330 A HN 0.076 nan 8.150 nan 0.000 0.411 331 F N -0.521 119.382 119.950 -0.078 0.000 2.613 331 F HA 0.869 5.396 4.527 -0.000 0.000 0.310 331 F C -0.184 175.536 175.800 -0.133 0.000 1.085 331 F CA -0.862 57.080 58.000 -0.097 0.000 0.945 331 F CB 1.563 40.519 39.000 -0.073 0.000 1.298 331 F HN 0.564 nan 8.300 nan 0.000 0.455 332 S N 2.327 118.043 115.700 0.027 0.000 2.565 332 S HA 0.881 5.351 4.470 -0.000 0.000 0.290 332 S C -1.063 173.547 174.600 0.017 0.000 1.150 332 S CA -0.489 57.661 58.200 -0.083 0.000 1.058 332 S CB 0.837 63.973 63.200 -0.107 0.000 1.032 332 S HN 0.687 nan 8.310 nan 0.000 0.510 333 L N 3.629 124.839 121.223 -0.021 0.000 2.371 333 L HA 0.645 4.985 4.340 -0.000 0.000 0.262 333 L C -1.313 175.659 176.870 0.169 0.000 1.006 333 L CA -1.116 53.763 54.840 0.064 0.000 0.818 333 L CB 2.027 44.054 42.059 -0.053 0.000 1.354 333 L HN 0.827 nan 8.230 nan 0.000 0.415 334 Y N 0.204 120.590 120.300 0.142 0.000 2.536 334 Y HA 0.864 5.414 4.550 -0.000 0.000 0.347 334 Y C -0.416 175.614 175.900 0.216 0.000 1.000 334 Y CA -1.471 56.719 58.100 0.151 0.000 1.051 334 Y CB 1.521 40.051 38.460 0.118 0.000 1.259 334 Y HN 0.564 nan 8.280 nan 0.000 0.468 335 A N 3.888 126.837 122.820 0.215 0.000 2.396 335 A HA 0.292 4.612 4.320 -0.000 0.000 0.279 335 A C 0.624 178.124 177.584 -0.140 0.000 1.165 335 A CA -0.621 51.367 52.037 -0.083 0.000 0.824 335 A CB 0.174 19.173 19.000 -0.000 0.000 1.100 335 A HN 0.985 nan 8.150 nan 0.000 0.516 336 K N 0.991 121.166 120.400 -0.375 0.000 2.097 336 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 336 K C 0.884 177.396 176.600 -0.146 0.000 1.050 336 K CA 1.584 57.727 56.287 -0.239 0.000 0.938 336 K CB 0.143 32.456 32.500 -0.311 0.000 0.718 336 K HN 0.920 nan 8.250 nan 0.000 0.442 337 E N 1.008 121.087 120.200 -0.202 0.000 2.456 337 E HA 0.148 4.498 4.350 -0.000 0.000 0.276 337 E C -1.578 174.937 176.600 -0.141 0.000 0.981 337 E CA -0.744 55.572 56.400 -0.139 0.000 0.814 337 E CB 0.852 30.471 29.700 -0.134 0.000 1.382 337 E HN -0.171 nan 8.360 nan 0.000 0.459 338 D N 0.750 121.097 120.400 -0.089 0.000 2.382 338 D HA 0.449 5.089 4.640 -0.000 0.000 0.245 338 D C -0.339 175.916 176.300 -0.076 0.000 1.120 338 D CA 0.816 54.779 54.000 -0.062 0.000 0.890 338 D CB 1.044 41.825 40.800 -0.033 0.000 1.201 338 D HN 0.573 nan 8.370 nan 0.000 0.433 339 T N -2.701 111.825 114.554 -0.047 0.000 2.739 339 T HA 0.567 4.917 4.350 -0.000 0.000 0.303 339 T C -0.842 173.881 174.700 0.038 0.000 1.389 339 T CA -1.130 60.953 62.100 -0.028 0.000 1.001 339 T CB 0.700 69.522 68.868 -0.077 0.000 1.436 339 T HN 0.303 nan 8.240 nan 0.000 0.500 340 V N -0.409 119.538 119.914 0.055 0.000 2.448 340 V HA 0.853 4.973 4.120 -0.000 0.000 0.295 340 V C -0.699 175.470 176.094 0.125 0.000 1.025 340 V CA -0.989 61.360 62.300 0.081 0.000 0.859 340 V CB 1.043 32.891 31.823 0.041 0.000 0.988 340 V HN 0.930 nan 8.190 nan 0.000 0.431 341 L N 5.953 127.282 121.223 0.177 0.000 2.276 341 L HA 0.818 5.158 4.340 -0.000 0.000 0.286 341 L C 1.197 178.188 176.870 0.202 0.000 1.061 341 L CA 1.695 56.647 54.840 0.186 0.000 0.807 341 L CB 0.981 43.134 42.059 0.156 0.000 1.177 341 L HN 1.361 nan 8.230 nan 0.000 0.429 342 G N 3.174 112.057 108.800 0.138 0.000 2.187 342 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.261 342 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.261 342 G C 1.033 175.985 174.900 0.086 0.000 1.000 342 G CA 0.603 45.779 45.100 0.127 0.000 0.718 342 G HN 1.942 nan 8.290 nan 0.000 0.519 343 G N -1.224 107.613 108.800 0.063 0.000 2.175 343 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 343 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 343 G C 0.753 175.628 174.900 -0.041 0.000 0.979 343 G CA 1.689 46.798 45.100 0.015 0.000 0.663 343 G HN 0.866 nan 8.290 nan 0.000 0.533 344 E N -1.841 118.309 120.200 -0.084 0.000 2.444 344 E HA 0.204 4.553 4.350 -0.000 0.000 0.203 344 E C -0.194 176.160 176.600 -0.411 0.000 0.847 344 E CA -0.106 56.095 56.400 -0.333 0.000 1.142 344 E CB 0.456 29.766 29.700 -0.649 0.000 1.125 344 E HN 0.482 nan 8.360 nan 0.000 0.521 345 Y N 2.163 122.475 120.300 0.020 0.000 2.454 345 Y HA 0.317 4.867 4.550 -0.000 0.000 0.345 345 Y C -2.364 173.554 175.900 0.029 0.000 0.970 345 Y CA -3.033 55.081 58.100 0.023 0.000 1.204 345 Y CB 0.315 38.786 38.460 0.019 0.000 1.122 345 Y HN -0.078 nan 8.280 nan 0.000 0.514 346 P HA 0.217 nan 4.420 nan 0.000 0.271 346 P C -0.734 176.627 177.300 0.102 0.000 1.216 346 P CA -0.008 63.144 63.100 0.086 0.000 0.776 346 P CB 0.863 32.591 31.700 0.046 0.000 0.881 347 L N 2.325 123.601 121.223 0.089 0.000 2.401 347 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 347 L C 0.390 177.289 176.870 0.050 0.000 0.991 347 L CA -0.688 54.205 54.840 0.088 0.000 0.818 347 L CB 2.232 44.377 42.059 0.143 0.000 1.321 347 L HN 0.286 nan 8.230 nan 0.000 0.413 348 E N 1.700 121.926 120.200 0.044 0.000 2.227 348 E HA 0.241 4.590 4.350 -0.000 0.000 0.268 348 E C -0.774 175.839 176.600 0.021 0.000 0.990 348 E CA -0.983 55.429 56.400 0.021 0.000 0.856 348 E CB 2.014 31.726 29.700 0.020 0.000 1.159 348 E HN 0.316 nan 8.360 nan 0.000 0.401 349 K N 0.518 120.918 120.400 0.000 0.000 2.491 349 K HA -0.068 4.252 4.320 -0.000 0.000 0.279 349 K C 0.640 177.265 176.600 0.042 0.000 1.026 349 K CA 1.268 57.558 56.287 0.005 0.000 1.070 349 K CB -0.161 32.329 32.500 -0.016 0.000 0.887 349 K HN 0.770 nan 8.250 nan 0.000 0.481 350 G N 3.267 112.135 108.800 0.112 0.000 2.217 350 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.246 350 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.246 350 G C -0.405 174.572 174.900 0.127 0.000 0.990 350 G CA 0.139 45.314 45.100 0.126 0.000 0.627 350 G HN 0.740 nan 8.290 nan 0.000 0.522 351 D N 1.325 121.795 120.400 0.116 0.000 2.458 351 D HA 0.369 5.009 4.640 -0.000 0.000 0.243 351 D C 0.586 176.958 176.300 0.120 0.000 1.146 351 D CA 0.327 54.384 54.000 0.095 0.000 0.877 351 D CB 0.899 41.749 40.800 0.084 0.000 1.176 351 D HN 0.557 nan 8.370 nan 0.000 0.461 352 E N 2.904 123.140 120.200 0.061 0.000 2.229 352 E HA 0.293 4.643 4.350 -0.000 0.000 0.283 352 E C -0.768 175.780 176.600 -0.087 0.000 1.030 352 E CA -0.522 55.890 56.400 0.021 0.000 0.836 352 E CB 0.563 30.252 29.700 -0.018 0.000 1.068 352 E HN 0.359 nan 8.360 nan 0.000 0.401 353 L N 3.969 125.112 121.223 -0.134 0.000 2.330 353 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 353 L C -0.323 176.319 176.870 -0.381 0.000 1.013 353 L CA -1.186 53.486 54.840 -0.280 0.000 0.816 353 L CB 1.600 43.470 42.059 -0.314 0.000 1.287 353 L HN 0.602 nan 8.230 nan 0.000 0.435 354 M N 2.138 121.413 119.600 -0.543 0.000 2.151 354 M HA 0.397 4.877 4.480 -0.000 0.000 0.290 354 M C -1.324 174.659 176.300 -0.528 0.000 0.965 354 M CA -0.305 54.640 55.300 -0.591 0.000 0.930 354 M CB 1.690 33.734 32.600 -0.927 0.000 1.560 354 M HN 0.207 nan 8.290 nan 0.000 0.438 355 V N 5.779 125.335 119.914 -0.596 0.000 2.455 355 V HA 0.217 4.337 4.120 -0.000 0.000 0.273 355 V C -0.233 175.629 176.094 -0.387 0.000 1.045 355 V CA -0.529 61.408 62.300 -0.606 0.000 0.976 355 V CB 0.768 31.927 31.823 -1.107 0.000 0.993 355 V HN 0.696 nan 8.190 nan 0.000 0.475 356 L N 6.880 127.966 121.223 -0.228 0.000 2.358 356 L HA 0.392 4.732 4.340 -0.000 0.000 0.274 356 L C 1.099 177.874 176.870 -0.159 0.000 1.136 356 L CA 0.560 55.328 54.840 -0.119 0.000 0.970 356 L CB 0.131 42.162 42.059 -0.046 0.000 1.314 356 L HN 0.571 nan 8.230 nan 0.000 0.427 357 I N 3.872 124.334 120.570 -0.180 0.000 2.145 357 I HA -0.252 3.918 4.170 -0.000 0.000 0.244 357 I C -0.533 175.323 176.117 -0.435 0.000 1.075 357 I CA 1.322 62.449 61.300 -0.289 0.000 1.332 357 I CB -1.207 36.669 38.000 -0.207 0.000 1.033 357 I HN 0.497 nan 8.210 nan 0.000 0.410 358 P HA -0.156 nan 4.420 nan 0.000 0.218 358 P C 1.614 178.787 177.300 -0.211 0.000 1.149 358 P CA 1.186 64.133 63.100 -0.254 0.000 0.817 358 P CB -0.018 31.600 31.700 -0.135 0.000 0.785 359 Q N -1.041 118.677 119.800 -0.137 0.000 2.187 359 Q HA -0.049 4.291 4.340 -0.000 0.000 0.199 359 Q C 2.069 178.052 176.000 -0.028 0.000 0.957 359 Q CA 0.850 56.612 55.803 -0.069 0.000 0.857 359 Q CB -1.098 27.622 28.738 -0.029 0.000 0.929 359 Q HN 0.242 nan 8.270 nan 0.000 0.453 360 L N 0.564 121.752 121.223 -0.059 0.000 2.083 360 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 360 L C 1.664 178.702 176.870 0.279 0.000 1.083 360 L CA 1.803 56.683 54.840 0.066 0.000 0.752 360 L CB -0.440 41.629 42.059 0.017 0.000 0.899 360 L HN 0.175 nan 8.230 nan 0.000 0.433 361 H N -0.353 118.755 119.070 0.063 0.000 2.556 361 H HA 0.157 4.713 4.556 -0.000 0.000 0.268 361 H C 1.272 176.468 175.328 -0.219 0.000 0.996 361 H CA 0.484 56.490 56.048 -0.070 0.000 1.157 361 H CB -0.120 29.522 29.762 -0.200 0.000 1.355 361 H HN 0.368 nan 8.280 nan 0.000 0.597 362 R N 0.409 120.942 120.500 0.055 0.000 2.546 362 R HA 0.064 4.404 4.340 -0.000 0.000 0.320 362 R C -0.326 176.055 176.300 0.135 0.000 1.021 362 R CA -0.183 55.930 56.100 0.021 0.000 1.088 362 R CB 0.487 30.755 30.300 -0.053 0.000 1.278 362 R HN 0.033 nan 8.270 nan 0.000 0.557 363 D N 1.250 121.816 120.400 0.277 0.000 2.383 363 D HA 0.016 4.656 4.640 -0.000 0.000 0.245 363 D C 0.673 177.103 176.300 0.217 0.000 1.263 363 D CA 0.310 54.443 54.000 0.222 0.000 0.936 363 D CB 0.739 41.669 40.800 0.217 0.000 1.053 363 D HN -0.049 nan 8.370 nan 0.000 0.507 364 K N 1.249 121.728 120.400 0.132 0.000 2.173 364 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 364 K C 1.676 178.310 176.600 0.057 0.000 1.046 364 K CA 1.403 57.748 56.287 0.098 0.000 0.929 364 K CB -0.004 32.532 32.500 0.060 0.000 0.720 364 K HN 0.424 nan 8.250 nan 0.000 0.453 365 T N 1.216 115.792 114.554 0.036 0.000 2.803 365 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 365 T C 1.699 176.359 174.700 -0.066 0.000 1.052 365 T CA 0.939 63.034 62.100 -0.007 0.000 1.136 365 T CB 0.043 68.910 68.868 -0.000 0.000 0.864 365 T HN 0.103 nan 8.240 nan 0.000 0.467 366 I N -1.643 118.863 120.570 -0.107 0.000 3.039 366 I HA 0.144 4.314 4.170 -0.000 0.000 0.270 366 I C 1.411 177.243 176.117 -0.476 0.000 1.150 366 I CA 0.565 61.660 61.300 -0.340 0.000 1.448 366 I CB -0.667 37.039 38.000 -0.489 0.000 1.197 366 I HN 0.353 nan 8.210 nan 0.000 0.450 367 W N 1.723 122.989 121.300 -0.055 0.000 3.197 367 W HA 0.437 5.097 4.660 -0.000 0.000 0.274 367 W C 1.352 177.824 176.519 -0.080 0.000 1.297 367 W CA 0.838 58.129 57.345 -0.090 0.000 1.662 367 W CB 0.074 29.484 29.460 -0.083 0.000 1.106 367 W HN 0.237 nan 8.180 nan 0.000 0.663 368 G N 1.075 109.931 108.800 0.094 0.000 2.582 368 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.222 368 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.222 368 G C -0.190 174.750 174.900 0.066 0.000 1.311 368 G CA -0.024 45.107 45.100 0.052 0.000 0.915 368 G HN 0.129 nan 8.290 nan 0.000 0.528 369 D N 0.494 120.919 120.400 0.042 0.000 2.327 369 D HA 0.134 4.774 4.640 -0.000 0.000 0.205 369 D C 1.430 177.750 176.300 0.034 0.000 0.989 369 D CA 1.006 55.028 54.000 0.037 0.000 0.873 369 D CB 0.139 40.954 40.800 0.025 0.000 0.955 369 D HN 0.545 nan 8.370 nan 0.000 0.515 370 D N 1.132 121.552 120.400 0.033 0.000 2.676 370 D HA -0.063 4.577 4.640 -0.000 0.000 0.239 370 D C 1.765 178.070 176.300 0.009 0.000 1.213 370 D CA -0.042 53.972 54.000 0.023 0.000 0.835 370 D CB -0.144 40.668 40.800 0.019 0.000 1.009 370 D HN 0.190 nan 8.370 nan 0.000 0.479 371 V N -1.829 118.093 119.914 0.014 0.000 2.568 371 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 371 V C 1.654 177.694 176.094 -0.090 0.000 1.072 371 V CA 1.285 63.566 62.300 -0.031 0.000 1.084 371 V CB -0.518 31.304 31.823 -0.001 0.000 0.676 371 V HN 0.069 nan 8.190 nan 0.000 0.469 372 E N 0.232 120.405 120.200 -0.045 0.000 2.481 372 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 372 E C 0.522 177.127 176.600 0.007 0.000 1.047 372 E CA 0.097 56.477 56.400 -0.034 0.000 0.867 372 E CB -0.013 29.692 29.700 0.008 0.000 0.858 372 E HN 0.733 nan 8.360 nan 0.000 0.513 373 E N 0.446 120.648 120.200 0.003 0.000 2.301 373 E HA 0.110 4.460 4.350 -0.000 0.000 0.275 373 E C -0.445 176.163 176.600 0.013 0.000 1.030 373 E CA -0.644 55.783 56.400 0.045 0.000 0.852 373 E CB 0.711 30.435 29.700 0.041 0.000 1.060 373 E HN -0.049 nan 8.360 nan 0.000 0.401 374 F N 3.073 122.968 119.950 -0.091 0.000 2.423 374 F HA 0.201 4.728 4.527 -0.000 0.000 0.356 374 F C 0.282 176.040 175.800 -0.070 0.000 1.170 374 F CA -0.331 57.558 58.000 -0.186 0.000 1.163 374 F CB 0.234 39.118 39.000 -0.194 0.000 1.318 374 F HN 0.191 nan 8.300 nan 0.000 0.569 375 R N 7.808 128.041 120.500 -0.446 0.000 2.472 375 R HA 0.358 4.698 4.340 -0.000 0.000 0.294 375 R C -2.343 173.739 176.300 -0.363 0.000 1.243 375 R CA -1.709 54.202 56.100 -0.315 0.000 1.023 375 R CB 1.141 31.371 30.300 -0.117 0.000 1.157 375 R HN 0.290 nan 8.270 nan 0.000 0.530 376 P HA -0.141 nan 4.420 nan 0.000 0.218 376 P C 0.227 177.476 177.300 -0.085 0.000 1.148 376 P CA 1.003 63.882 63.100 -0.369 0.000 0.822 376 P CB 0.404 31.781 31.700 -0.540 0.000 0.784 377 E N -0.330 119.864 120.200 -0.009 0.000 2.209 377 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 377 E C 1.907 178.512 176.600 0.008 0.000 0.993 377 E CA 0.886 57.319 56.400 0.054 0.000 0.819 377 E CB -0.778 28.958 29.700 0.060 0.000 0.745 377 E HN 0.415 nan 8.360 nan 0.000 0.477 378 R N -0.309 120.169 120.500 -0.038 0.000 2.285 378 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 378 R C 0.641 176.754 176.300 -0.312 0.000 1.068 378 R CA 0.976 56.988 56.100 -0.146 0.000 1.004 378 R CB -0.279 29.927 30.300 -0.157 0.000 0.873 378 R HN 0.135 nan 8.270 nan 0.000 0.467 379 F N 0.783 120.668 119.950 -0.108 0.000 2.647 379 F HA 0.295 4.822 4.527 -0.000 0.000 0.300 379 F C 1.763 177.521 175.800 -0.069 0.000 1.106 379 F CA -0.548 57.382 58.000 -0.117 0.000 1.313 379 F CB 0.497 39.381 39.000 -0.193 0.000 1.007 379 F HN 0.068 nan 8.300 nan 0.000 0.536 380 E N 0.829 121.066 120.200 0.063 0.000 2.077 380 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 380 E C 0.654 177.277 176.600 0.039 0.000 0.989 380 E CA 0.918 57.354 56.400 0.061 0.000 0.800 380 E CB 0.095 29.823 29.700 0.046 0.000 0.746 380 E HN 0.120 nan 8.360 nan 0.000 0.452 381 N N -0.249 118.451 118.700 0.000 0.000 2.696 381 N HA 0.149 4.889 4.740 -0.000 0.000 0.246 381 N C -2.367 173.126 175.510 -0.028 0.000 1.057 381 N CA -2.035 51.010 53.050 -0.009 0.000 0.867 381 N CB 1.341 39.813 38.487 -0.026 0.000 1.141 381 N HN -0.158 nan 8.380 nan 0.000 0.517 382 P HA -0.050 nan 4.420 nan 0.000 0.218 382 P C 0.792 178.090 177.300 -0.003 0.000 1.148 382 P CA 1.000 64.119 63.100 0.031 0.000 0.822 382 P CB 0.380 32.142 31.700 0.103 0.000 0.784 383 S N -0.572 115.125 115.700 -0.005 0.000 2.474 383 S HA -0.024 4.445 4.470 -0.000 0.000 0.235 383 S C 1.844 176.414 174.600 -0.050 0.000 0.997 383 S CA 0.982 59.173 58.200 -0.016 0.000 0.949 383 S CB -0.684 62.512 63.200 -0.005 0.000 0.766 383 S HN 0.172 nan 8.310 nan 0.000 0.517 384 A N 0.739 123.513 122.820 -0.077 0.000 2.238 384 A HA 0.310 4.630 4.320 -0.000 0.000 0.208 384 A C 0.683 178.165 177.584 -0.170 0.000 1.177 384 A CA 0.027 51.998 52.037 -0.110 0.000 0.804 384 A CB -0.284 18.649 19.000 -0.111 0.000 0.823 384 A HN 0.438 nan 8.150 nan 0.000 0.482 385 I N 1.371 121.833 120.570 -0.180 0.000 2.365 385 I HA 0.227 4.396 4.170 -0.000 0.000 0.291 385 I C -2.193 173.810 176.117 -0.189 0.000 1.004 385 I CA -2.066 59.075 61.300 -0.264 0.000 1.311 385 I CB 1.064 38.906 38.000 -0.263 0.000 1.401 385 I HN 0.030 nan 8.210 nan 0.000 0.491 386 P HA -0.001 nan 4.420 nan 0.000 0.268 386 P C -0.581 176.668 177.300 -0.085 0.000 1.208 386 P CA -0.249 62.760 63.100 -0.152 0.000 0.777 386 P CB 0.419 32.006 31.700 -0.188 0.000 0.875 387 Q N 1.234 120.990 119.800 -0.073 0.000 2.337 387 Q HA -0.003 4.337 4.340 -0.000 0.000 0.270 387 Q C -0.019 175.951 176.000 -0.049 0.000 1.002 387 Q CA 0.175 55.894 55.803 -0.141 0.000 0.888 387 Q CB -0.115 28.498 28.738 -0.208 0.000 1.222 387 Q HN 0.561 nan 8.270 nan 0.000 0.400 388 H N 0.255 119.396 119.070 0.119 0.000 2.992 388 H HA -0.267 4.289 4.556 -0.000 0.000 0.266 388 H C 0.364 175.799 175.328 0.178 0.000 1.200 388 H CA 0.415 56.550 56.048 0.145 0.000 1.135 388 H CB -1.310 28.513 29.762 0.101 0.000 1.282 388 H HN 0.643 nan 8.280 nan 0.000 0.351 389 A N -0.181 122.807 122.820 0.280 0.000 2.063 389 A HA 0.273 4.593 4.320 -0.000 0.000 0.211 389 A C 0.382 178.355 177.584 0.647 0.000 1.177 389 A CA 0.386 52.613 52.037 0.317 0.000 0.759 389 A CB 0.482 19.495 19.000 0.022 0.000 0.857 389 A HN 0.239 nan 8.150 nan 0.000 0.468 390 F N 1.363 121.559 119.950 0.410 0.000 2.430 390 F HA 0.482 5.009 4.527 -0.000 0.000 0.362 390 F C -0.185 175.866 175.800 0.418 0.000 1.103 390 F CA -1.193 57.063 58.000 0.427 0.000 1.045 390 F CB 1.157 40.406 39.000 0.415 0.000 1.276 390 F HN -0.115 nan 8.300 nan 0.000 0.444 391 K N 7.532 128.116 120.400 0.306 0.000 3.237 391 K HA 0.217 4.537 4.320 -0.000 0.000 0.197 391 K C -2.220 174.368 176.600 -0.020 0.000 1.133 391 K CA -1.142 55.228 56.287 0.138 0.000 0.944 391 K CB 0.878 33.561 32.500 0.304 0.000 0.952 391 K HN 0.355 nan 8.250 nan 0.000 0.515 392 P HA -0.069 nan 4.420 nan 0.000 0.230 392 P C 0.276 177.235 177.300 -0.568 0.000 1.158 392 P CA 0.735 63.573 63.100 -0.437 0.000 0.769 392 P CB 0.053 31.324 31.700 -0.715 0.000 0.807 393 F N -0.048 119.845 119.950 -0.096 0.000 2.708 393 F HA 0.471 4.998 4.527 -0.000 0.000 0.300 393 F C 1.659 177.356 175.800 -0.172 0.000 1.118 393 F CA 0.335 58.286 58.000 -0.082 0.000 1.307 393 F CB 0.005 38.980 39.000 -0.042 0.000 0.986 393 F HN 0.035 nan 8.300 nan 0.000 0.522 394 G N 1.351 110.015 108.800 -0.227 0.000 2.632 394 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.224 394 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.224 394 G C -0.913 173.764 174.900 -0.372 0.000 1.341 394 G CA -0.385 44.283 45.100 -0.719 0.000 0.880 394 G HN 0.482 nan 8.290 nan 0.000 0.566 395 N N 0.224 118.708 118.700 -0.360 0.000 2.242 395 N HA 0.556 5.296 4.740 -0.000 0.000 0.292 395 N C 0.805 176.319 175.510 0.007 0.000 1.125 395 N CA 0.978 54.003 53.050 -0.041 0.000 0.783 395 N CB 1.653 40.192 38.487 0.086 0.000 1.558 395 N HN 2.489 nan 8.380 nan 0.000 0.472 396 G N 2.616 111.465 108.800 0.082 0.000 2.582 396 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.288 396 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.288 396 G C 0.650 175.604 174.900 0.090 0.000 1.247 396 G CA 0.827 45.979 45.100 0.086 0.000 0.972 396 G HN 0.834 nan 8.290 nan 0.000 0.557 397 Q N -0.199 119.652 119.800 0.085 0.000 2.500 397 Q HA 0.090 4.430 4.340 -0.000 0.000 0.213 397 Q C 1.745 177.844 176.000 0.165 0.000 0.974 397 Q CA 1.275 57.160 55.803 0.136 0.000 0.918 397 Q CB 0.090 28.887 28.738 0.098 0.000 0.980 397 Q HN 0.416 nan 8.270 nan 0.000 0.505 398 R N 0.489 121.021 120.500 0.053 0.000 2.507 398 R HA 0.413 4.753 4.340 -0.000 0.000 0.298 398 R C -0.084 176.233 176.300 0.027 0.000 0.999 398 R CA 0.303 56.421 56.100 0.029 0.000 1.082 398 R CB 0.514 30.740 30.300 -0.123 0.000 1.246 398 R HN 0.294 nan 8.270 nan 0.000 0.553 399 A N 0.356 123.210 122.820 0.056 0.000 2.287 399 A HA 0.137 4.457 4.320 -0.000 0.000 0.273 399 A C 0.205 177.838 177.584 0.082 0.000 1.091 399 A CA -0.452 51.602 52.037 0.028 0.000 0.817 399 A CB 0.478 19.508 19.000 0.050 0.000 1.069 399 A HN 0.425 nan 8.150 nan 0.000 0.492 400 C N 2.106 121.464 119.300 0.098 0.000 2.519 400 C HA 0.027 4.487 4.460 -0.000 0.000 0.402 400 C C 1.781 176.747 174.990 -0.040 0.000 1.475 400 C CA 0.368 59.440 59.018 0.090 0.000 1.504 400 C CB -2.234 25.649 27.740 0.239 0.000 2.454 400 C HN 0.755 nan 8.230 nan 0.000 0.615 401 I N 4.670 125.171 120.570 -0.116 0.000 2.493 401 I HA 0.042 4.212 4.170 -0.000 0.000 0.254 401 I C 2.013 177.798 176.117 -0.554 0.000 1.160 401 I CA 1.656 62.770 61.300 -0.310 0.000 1.445 401 I CB -0.059 37.687 38.000 -0.425 0.000 1.086 401 I HN 0.889 nan 8.210 nan 0.000 0.433 402 G N 0.144 108.651 108.800 -0.488 0.000 3.327 402 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.240 402 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.240 402 G C 1.151 176.010 174.900 -0.068 0.000 1.222 402 G CA -0.097 44.805 45.100 -0.330 0.000 0.871 402 G HN 0.486 nan 8.290 nan 0.000 0.525 403 Q N -0.323 119.352 119.800 -0.208 0.000 2.084 403 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 403 Q C 2.330 178.192 176.000 -0.230 0.000 0.978 403 Q CA 1.524 57.015 55.803 -0.520 0.000 0.844 403 Q CB -0.003 28.226 28.738 -0.848 0.000 0.898 403 Q HN 0.370 nan 8.270 nan 0.000 0.426 404 Q N -0.334 119.451 119.800 -0.026 0.000 2.119 404 Q HA -0.092 4.247 4.340 -0.000 0.000 0.201 404 Q C 1.571 177.714 176.000 0.238 0.000 0.972 404 Q CA 1.376 57.242 55.803 0.105 0.000 0.847 404 Q CB -0.371 28.452 28.738 0.142 0.000 0.903 404 Q HN 0.455 nan 8.270 nan 0.000 0.433 405 F N 0.337 120.379 119.950 0.153 0.000 2.075 405 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 405 F C 1.962 177.878 175.800 0.193 0.000 1.113 405 F CA 1.456 59.574 58.000 0.197 0.000 1.218 405 F CB -0.601 38.522 39.000 0.205 0.000 0.984 405 F HN 0.081 nan 8.300 nan 0.000 0.472 406 A N 0.649 123.754 122.820 0.475 0.000 1.865 406 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 406 A C 2.299 180.048 177.584 0.275 0.000 1.191 406 A CA 2.030 54.293 52.037 0.376 0.000 0.623 406 A CB -1.319 17.899 19.000 0.364 0.000 0.826 406 A HN 0.483 nan 8.150 nan 0.000 0.444 407 L N -1.697 119.666 121.223 0.235 0.000 2.083 407 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 407 L C 2.635 179.605 176.870 0.166 0.000 1.083 407 L CA 1.793 56.751 54.840 0.197 0.000 0.752 407 L CB -0.667 41.487 42.059 0.158 0.000 0.899 407 L HN 0.665 nan 8.230 nan 0.000 0.433 408 H N -0.058 119.062 119.070 0.084 0.000 2.363 408 H HA -0.175 4.381 4.556 -0.000 0.000 0.301 408 H C 2.268 177.621 175.328 0.042 0.000 1.074 408 H CA 1.853 57.933 56.048 0.054 0.000 1.354 408 H CB 0.266 30.065 29.762 0.061 0.000 1.397 408 H HN 0.296 nan 8.280 nan 0.000 0.516 409 E N -0.177 120.063 120.200 0.066 0.000 2.046 409 E HA -0.131 4.218 4.350 -0.000 0.000 0.190 409 E C 2.292 178.909 176.600 0.028 0.000 0.982 409 E CA 0.774 57.179 56.400 0.008 0.000 0.800 409 E CB -0.215 29.514 29.700 0.048 0.000 0.756 409 E HN 0.556 nan 8.360 nan 0.000 0.449 410 A N 0.376 123.250 122.820 0.089 0.000 1.940 410 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 410 A C 2.349 179.973 177.584 0.065 0.000 1.176 410 A CA 2.089 54.187 52.037 0.103 0.000 0.631 410 A CB -0.889 18.201 19.000 0.150 0.000 0.814 410 A HN 0.344 nan 8.150 nan 0.000 0.446 411 T N -0.091 114.477 114.554 0.024 0.000 2.812 411 T HA -0.078 4.271 4.350 -0.000 0.000 0.264 411 T C 1.836 176.517 174.700 -0.032 0.000 1.042 411 T CA 1.314 63.413 62.100 -0.002 0.000 1.140 411 T CB -0.338 68.511 68.868 -0.032 0.000 0.870 411 T HN 0.327 nan 8.240 nan 0.000 0.445 412 L N 1.614 122.772 121.223 -0.109 0.000 1.994 412 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 412 L C 2.405 179.270 176.870 -0.007 0.000 1.071 412 L CA 1.673 56.458 54.840 -0.092 0.000 0.745 412 L CB -0.861 41.100 42.059 -0.164 0.000 0.892 412 L HN 0.074 nan 8.230 nan 0.000 0.431 413 V N -0.490 119.428 119.914 0.007 0.000 2.270 413 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 413 V C 2.609 178.759 176.094 0.093 0.000 1.043 413 V CA 1.888 64.212 62.300 0.039 0.000 1.014 413 V CB -0.646 31.198 31.823 0.036 0.000 0.645 413 V HN 0.464 nan 8.190 nan 0.000 0.447 414 L N 0.353 121.636 121.223 0.101 0.000 2.012 414 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 414 L C 2.536 179.501 176.870 0.158 0.000 1.073 414 L CA 2.185 57.109 54.840 0.139 0.000 0.748 414 L CB -1.096 41.038 42.059 0.125 0.000 0.891 414 L HN 0.503 nan 8.230 nan 0.000 0.431 415 G N -0.501 108.367 108.800 0.115 0.000 2.446 415 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 415 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 415 G C 1.549 176.527 174.900 0.130 0.000 1.168 415 G CA 0.934 46.099 45.100 0.109 0.000 0.771 415 G HN 0.290 nan 8.290 nan 0.000 0.551 416 M N -0.365 119.320 119.600 0.141 0.000 2.175 416 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 416 M C 2.739 179.235 176.300 0.327 0.000 1.063 416 M CA 1.170 56.590 55.300 0.200 0.000 1.119 416 M CB -0.268 32.437 32.600 0.176 0.000 1.377 416 M HN 0.209 nan 8.290 nan 0.000 0.415 417 M N 0.037 119.862 119.600 0.375 0.000 2.117 417 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 417 M C 1.950 178.654 176.300 0.672 0.000 1.065 417 M CA 1.505 57.203 55.300 0.664 0.000 1.114 417 M CB -0.376 32.628 32.600 0.673 0.000 1.361 417 M HN 0.259 nan 8.290 nan 0.000 0.408 418 L N -0.297 121.196 121.223 0.450 0.000 2.376 418 L HA -0.150 4.189 4.340 -0.000 0.000 0.219 418 L C 2.458 179.445 176.870 0.195 0.000 1.133 418 L CA 0.880 55.942 54.840 0.369 0.000 0.816 418 L CB -0.570 41.651 42.059 0.270 0.000 0.933 418 L HN 0.335 nan 8.230 nan 0.000 0.449 419 K N -0.893 119.562 120.400 0.092 0.000 2.211 419 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 419 K C 1.882 178.305 176.600 -0.295 0.000 1.052 419 K CA 0.681 56.895 56.287 -0.123 0.000 0.973 419 K CB 0.207 32.566 32.500 -0.233 0.000 0.766 419 K HN 0.360 nan 8.250 nan 0.000 0.466 420 H N -1.314 117.655 119.070 -0.168 0.000 2.582 420 H HA 0.145 4.701 4.556 -0.000 0.000 0.269 420 H C -0.197 174.645 175.328 -0.809 0.000 0.962 420 H CA 0.438 56.150 56.048 -0.560 0.000 1.230 420 H CB 0.451 29.679 29.762 -0.890 0.000 1.445 420 H HN -0.000 nan 8.280 nan 0.000 0.528 421 F N 0.319 120.284 119.950 0.024 0.000 2.620 421 F HA 0.344 4.871 4.527 -0.000 0.000 0.320 421 F C -0.194 175.408 175.800 -0.330 0.000 1.069 421 F CA -1.183 56.671 58.000 -0.244 0.000 0.953 421 F CB 1.623 40.279 39.000 -0.572 0.000 1.322 421 F HN -0.255 nan 8.300 nan 0.000 0.479 422 D N 1.079 121.388 120.400 -0.152 0.000 2.278 422 D HA 0.391 5.030 4.640 -0.000 0.000 0.245 422 D C -1.213 174.947 176.300 -0.233 0.000 1.052 422 D CA -0.099 53.855 54.000 -0.076 0.000 0.834 422 D CB 1.882 42.677 40.800 -0.008 0.000 1.194 422 D HN 0.145 nan 8.370 nan 0.000 0.481 423 F N 0.904 120.910 119.950 0.093 0.000 2.443 423 F HA 0.267 4.794 4.527 -0.000 0.000 0.335 423 F C 0.894 176.712 175.800 0.031 0.000 1.104 423 F CA -0.795 57.226 58.000 0.035 0.000 1.013 423 F CB 1.705 40.725 39.000 0.033 0.000 1.136 423 F HN 0.124 nan 8.300 nan 0.000 0.470 424 E N 1.910 122.221 120.200 0.185 0.000 2.176 424 E HA 0.130 4.480 4.350 -0.000 0.000 0.267 424 E C -1.330 175.372 176.600 0.170 0.000 0.893 424 E CA -0.669 55.815 56.400 0.141 0.000 0.761 424 E CB 1.228 30.982 29.700 0.090 0.000 1.133 424 E HN 0.573 nan 8.360 nan 0.000 0.409 425 D N 3.517 123.995 120.400 0.130 0.000 2.845 425 D HA 0.009 4.649 4.640 -0.000 0.000 0.235 425 D C 0.972 177.292 176.300 0.032 0.000 1.158 425 D CA -0.124 53.931 54.000 0.092 0.000 0.990 425 D CB -0.323 40.532 40.800 0.091 0.000 1.094 425 D HN 0.666 nan 8.370 nan 0.000 0.486 426 H N -0.974 118.105 119.070 0.015 0.000 2.518 426 H HA -0.137 4.419 4.556 -0.000 0.000 0.294 426 H C 1.267 176.595 175.328 0.001 0.000 1.083 426 H CA 1.786 57.833 56.048 -0.002 0.000 1.264 426 H CB -0.197 29.549 29.762 -0.027 0.000 1.370 426 H HN 0.199 nan 8.280 nan 0.000 0.560 427 T N -3.732 110.551 114.554 -0.451 0.000 3.054 427 T HA 0.061 4.411 4.350 -0.000 0.000 0.255 427 T C 0.522 175.177 174.700 -0.075 0.000 1.035 427 T CA -0.009 61.933 62.100 -0.263 0.000 0.941 427 T CB -0.457 68.204 68.868 -0.344 0.000 1.026 427 T HN 0.541 nan 8.240 nan 0.000 0.533 428 N N 0.913 119.595 118.700 -0.029 0.000 2.714 428 N HA -0.235 4.505 4.740 -0.000 0.000 0.253 428 N C -0.475 175.069 175.510 0.055 0.000 1.024 428 N CA 0.129 53.190 53.050 0.018 0.000 0.726 428 N CB -2.079 36.408 38.487 -0.001 0.000 0.908 428 N HN 0.700 nan 8.380 nan 0.000 0.542 429 Y N 0.894 121.183 120.300 -0.018 0.000 2.904 429 Y HA 0.025 4.575 4.550 -0.000 0.000 0.336 429 Y C 0.624 176.544 175.900 0.033 0.000 1.263 429 Y CA 0.462 58.576 58.100 0.023 0.000 1.547 429 Y CB 0.457 39.001 38.460 0.140 0.000 1.272 429 Y HN 0.295 nan 8.280 nan 0.000 0.596 430 E N 6.609 126.403 120.200 -0.677 0.000 2.129 430 E HA 0.239 4.589 4.350 -0.000 0.000 0.268 430 E C -1.274 174.658 176.600 -1.112 0.000 0.900 430 E CA -1.216 54.819 56.400 -0.608 0.000 0.755 430 E CB 0.707 30.218 29.700 -0.315 0.000 1.117 430 E HN 0.710 nan 8.360 nan 0.000 0.410 431 L N 4.686 125.393 121.223 -0.861 0.000 2.667 431 L HA -0.023 4.316 4.340 -0.000 0.000 0.278 431 L C -0.752 175.827 176.870 -0.485 0.000 1.217 431 L CA 1.183 55.555 54.840 -0.781 0.000 0.935 431 L CB 0.291 41.981 42.059 -0.616 0.000 1.193 431 L HN 0.481 nan 8.230 nan 0.000 0.493 432 D N 5.171 125.369 120.400 -0.338 0.000 2.473 432 D HA 0.305 4.945 4.640 -0.000 0.000 0.253 432 D C -0.659 175.536 176.300 -0.175 0.000 1.233 432 D CA -0.224 53.657 54.000 -0.198 0.000 0.908 432 D CB 0.542 41.277 40.800 -0.110 0.000 1.170 432 D HN 0.467 nan 8.370 nan 0.000 0.558 433 I N 3.305 123.737 120.570 -0.232 0.000 2.347 433 I HA 0.135 4.305 4.170 -0.000 0.000 0.294 433 I C 0.478 176.507 176.117 -0.147 0.000 1.090 433 I CA -0.589 60.569 61.300 -0.237 0.000 1.314 433 I CB 0.489 38.242 38.000 -0.410 0.000 1.423 433 I HN 0.154 nan 8.210 nan 0.000 0.503 434 K N 7.263 127.595 120.400 -0.113 0.000 2.218 434 K HA 0.320 4.640 4.320 -0.000 0.000 0.276 434 K C -0.598 175.970 176.600 -0.053 0.000 1.022 434 K CA -0.060 56.184 56.287 -0.072 0.000 0.946 434 K CB 0.806 33.269 32.500 -0.063 0.000 1.000 434 K HN 0.473 nan 8.250 nan 0.000 0.468 435 E N 2.343 122.523 120.200 -0.032 0.000 2.222 435 E HA 0.332 4.681 4.350 -0.000 0.000 0.267 435 E C -0.558 176.044 176.600 0.004 0.000 0.884 435 E CA -0.659 55.735 56.400 -0.009 0.000 0.764 435 E CB 1.889 31.586 29.700 -0.005 0.000 1.169 435 E HN 0.947 nan 8.360 nan 0.000 0.413 436 T N -1.040 113.525 114.554 0.019 0.000 2.352 436 T HA 0.135 4.485 4.350 -0.000 0.000 0.186 436 T C 0.825 175.559 174.700 0.056 0.000 0.706 436 T CA -0.582 61.538 62.100 0.034 0.000 1.355 436 T CB -0.221 68.665 68.868 0.030 0.000 2.156 436 T HN 0.275 nan 8.240 nan 0.000 0.441 437 L N 2.269 123.537 121.223 0.075 0.000 2.240 437 L HA 0.317 4.656 4.340 -0.000 0.000 0.211 437 L C 0.957 177.879 176.870 0.087 0.000 1.106 437 L CA 1.699 56.599 54.840 0.101 0.000 0.793 437 L CB -0.631 41.510 42.059 0.136 0.000 0.927 437 L HN 1.018 nan 8.230 nan 0.000 0.446 438 T N -3.012 111.578 114.554 0.060 0.000 2.807 438 T HA 0.568 4.918 4.350 -0.000 0.000 0.277 438 T C -0.337 174.397 174.700 0.057 0.000 1.006 438 T CA -0.867 61.269 62.100 0.060 0.000 1.006 438 T CB 1.148 70.035 68.868 0.032 0.000 1.274 438 T HN 0.016 nan 8.240 nan 0.000 0.569 439 L N 0.880 122.161 121.223 0.096 0.000 2.334 439 L HA 0.771 5.110 4.340 -0.000 0.000 0.273 439 L C -0.362 176.576 176.870 0.114 0.000 1.013 439 L CA -1.021 53.888 54.840 0.115 0.000 0.816 439 L CB 1.774 43.948 42.059 0.191 0.000 1.278 439 L HN 0.946 nan 8.230 nan 0.000 0.431 440 K N 1.572 121.954 120.400 -0.031 0.000 2.578 440 K HA 0.455 4.775 4.320 -0.000 0.000 0.269 440 K C -3.076 173.279 176.600 -0.408 0.000 0.941 440 K CA -1.596 54.505 56.287 -0.311 0.000 0.847 440 K CB 2.252 34.629 32.500 -0.205 0.000 1.397 440 K HN 0.116 nan 8.250 nan 0.000 0.422 441 P HA 0.049 nan 4.420 nan 0.000 0.273 441 P C -0.877 176.308 177.300 -0.192 0.000 1.319 441 P CA 0.038 62.871 63.100 -0.446 0.000 0.885 441 P CB 0.965 32.275 31.700 -0.650 0.000 1.015 442 E N 3.432 123.577 120.200 -0.092 0.000 2.376 442 E HA 0.318 4.668 4.350 -0.000 0.000 0.266 442 E C 1.386 178.016 176.600 0.050 0.000 1.009 442 E CA 0.811 57.193 56.400 -0.031 0.000 0.902 442 E CB -0.437 29.247 29.700 -0.028 0.000 0.972 442 E HN 0.688 nan 8.360 nan 0.000 0.439 443 G N 4.139 112.942 108.800 0.005 0.000 2.179 443 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 443 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 443 G C -0.104 174.722 174.900 -0.123 0.000 1.010 443 G CA 0.194 45.299 45.100 0.009 0.000 0.736 443 G HN 0.488 nan 8.290 nan 0.000 0.513 444 F N 1.059 120.681 119.950 -0.547 0.000 2.506 444 F HA 0.572 5.098 4.527 -0.000 0.000 0.371 444 F C 0.202 175.702 175.800 -0.500 0.000 1.078 444 F CA -1.190 56.205 58.000 -1.007 0.000 1.195 444 F CB 1.016 39.510 39.000 -0.843 0.000 1.099 444 F HN 0.026 nan 8.300 nan 0.000 0.548 445 V N 6.989 126.557 119.914 -0.577 0.000 2.876 445 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 445 V C -0.884 174.914 176.094 -0.495 0.000 1.085 445 V CA -0.762 61.261 62.300 -0.463 0.000 0.945 445 V CB 2.078 33.745 31.823 -0.261 0.000 1.017 445 V HN 0.709 nan 8.190 nan 0.000 0.428 446 V N 3.401 123.120 119.914 -0.325 0.000 3.202 446 V HA 0.679 4.799 4.120 -0.000 0.000 0.306 446 V C -1.314 174.799 176.094 0.032 0.000 1.283 446 V CA -0.718 61.507 62.300 -0.125 0.000 1.065 446 V CB 2.619 34.258 31.823 -0.306 0.000 1.079 446 V HN 0.891 nan 8.190 nan 0.000 0.448 447 K N 1.652 122.097 120.400 0.074 0.000 2.378 447 K HA 0.851 5.170 4.320 -0.000 0.000 0.252 447 K C -1.125 175.381 176.600 -0.155 0.000 0.931 447 K CA -0.380 55.831 56.287 -0.128 0.000 0.794 447 K CB 1.902 34.267 32.500 -0.226 0.000 1.181 447 K HN 0.957 nan 8.250 nan 0.000 0.425 448 A N 4.137 126.768 122.820 -0.315 0.000 2.318 448 A HA 0.506 4.825 4.320 -0.000 0.000 0.317 448 A C -1.197 176.252 177.584 -0.224 0.000 1.159 448 A CA -0.869 50.915 52.037 -0.422 0.000 0.799 448 A CB 0.872 19.367 19.000 -0.842 0.000 1.194 448 A HN 0.529 nan 8.150 nan 0.000 0.479 449 K N 1.780 122.105 120.400 -0.125 0.000 2.240 449 K HA 0.369 4.689 4.320 -0.000 0.000 0.271 449 K C 0.153 176.808 176.600 0.091 0.000 1.018 449 K CA -0.222 56.056 56.287 -0.014 0.000 0.874 449 K CB 1.599 34.082 32.500 -0.027 0.000 1.098 449 K HN 0.628 nan 8.250 nan 0.000 0.458 450 S N 1.988 117.781 115.700 0.155 0.000 2.564 450 S HA 0.093 4.563 4.470 -0.000 0.000 0.278 450 S C 0.652 175.237 174.600 -0.025 0.000 1.333 450 S CA -0.180 58.076 58.200 0.092 0.000 1.048 450 S CB 0.426 63.681 63.200 0.092 0.000 0.900 450 S HN 0.487 nan 8.310 nan 0.000 0.505 451 K N 1.951 122.291 120.400 -0.100 0.000 2.404 451 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 451 K C -0.157 176.406 176.600 -0.062 0.000 1.023 451 K CA -0.055 56.188 56.287 -0.074 0.000 1.094 451 K CB -0.014 32.429 32.500 -0.095 0.000 0.841 451 K HN 0.637 nan 8.250 nan 0.000 0.523 452 K N 0.752 121.114 120.400 -0.063 0.000 3.071 452 K HA -0.165 4.155 4.320 -0.000 0.000 0.265 452 K C -0.676 175.910 176.600 -0.022 0.000 1.060 452 K CA 0.573 56.838 56.287 -0.037 0.000 0.767 452 K CB -1.904 30.582 32.500 -0.023 0.000 1.241 452 K HN 0.252 nan 8.250 nan 0.000 0.486 453 I N 2.116 122.684 120.570 -0.003 0.000 2.342 453 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 453 I C -1.408 174.770 176.117 0.101 0.000 1.010 453 I CA -2.162 59.148 61.300 0.016 0.000 1.308 453 I CB 0.803 38.751 38.000 -0.087 0.000 1.400 453 I HN -0.055 nan 8.210 nan 0.000 0.488 454 P HA 0.288 nan 4.420 nan 0.000 0.274 454 P C -0.740 176.610 177.300 0.082 0.000 1.231 454 P CA -0.281 62.843 63.100 0.041 0.000 0.790 454 P CB 1.501 33.208 31.700 0.012 0.000 0.951 455 L N 0.000 121.236 121.223 0.022 0.000 2.949 455 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 455 L CA 0.000 54.850 54.840 0.017 0.000 0.813 455 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502