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 3ekd_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 ADRKASXXXS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIMGHETTS 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 KKIPLGG 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 0.000 174.636 174.700 -0.107 0.000 1.109 1 T CA 0.000 62.059 62.100 -0.069 0.000 1.349 1 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 2 I N 3.186 123.703 120.570 -0.088 0.000 2.574 2 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 2 I C 0.911 176.974 176.117 -0.090 0.000 1.131 2 I CA 0.171 61.412 61.300 -0.098 0.000 1.352 2 I CB 0.112 38.084 38.000 -0.046 0.000 1.431 2 I HN 0.364 nan 8.210 nan 0.000 0.543 3 K N 5.054 125.359 120.400 -0.159 0.000 2.144 3 K HA 0.399 4.719 4.320 -0.000 0.000 0.270 3 K C 0.469 177.100 176.600 0.051 0.000 1.005 3 K CA -0.395 55.847 56.287 -0.075 0.000 0.932 3 K CB 0.804 33.227 32.500 -0.128 0.000 1.021 3 K HN 0.633 nan 8.250 nan 0.000 0.462 4 E N 3.065 123.315 120.200 0.083 0.000 2.392 4 E HA 0.018 4.368 4.350 -0.000 0.000 0.264 4 E C -0.304 176.419 176.600 0.206 0.000 1.024 4 E CA -0.033 56.440 56.400 0.123 0.000 0.903 4 E CB 0.511 30.255 29.700 0.074 0.000 0.963 4 E HN 0.571 nan 8.360 nan 0.000 0.432 5 M N 2.989 122.707 119.600 0.196 0.000 2.180 5 M HA 0.364 4.843 4.480 -0.000 0.000 0.358 5 M C -2.186 174.173 176.300 0.099 0.000 1.233 5 M CA -1.614 53.776 55.300 0.150 0.000 1.114 5 M CB 1.144 33.758 32.600 0.023 0.000 1.594 5 M HN 0.348 nan 8.290 nan 0.000 0.467 6 P HA 0.061 nan 4.420 nan 0.000 0.268 6 P C -1.795 175.579 177.300 0.124 0.000 1.208 6 P CA -0.017 63.141 63.100 0.097 0.000 0.777 6 P CB 0.438 32.201 31.700 0.105 0.000 0.875 7 Q N 1.694 121.550 119.800 0.094 0.000 2.403 7 Q HA 0.353 4.693 4.340 -0.000 0.000 0.267 7 Q C -2.785 173.237 176.000 0.036 0.000 0.991 7 Q CA -1.617 54.252 55.803 0.109 0.000 0.906 7 Q CB 1.765 30.548 28.738 0.074 0.000 1.422 7 Q HN 0.249 nan 8.270 nan 0.000 0.400 8 P HA 0.202 nan 4.420 nan 0.000 0.275 8 P C -1.028 176.244 177.300 -0.047 0.000 1.266 8 P CA -0.484 62.604 63.100 -0.020 0.000 0.793 8 P CB 0.548 32.249 31.700 0.001 0.000 1.074 9 K N 0.458 120.813 120.400 -0.076 0.000 2.436 9 K HA 0.238 4.558 4.320 -0.000 0.000 0.275 9 K C 0.601 177.024 176.600 -0.295 0.000 0.999 9 K CA 0.209 56.365 56.287 -0.218 0.000 0.980 9 K CB -0.581 31.726 32.500 -0.322 0.000 0.919 9 K HN 0.607 nan 8.250 nan 0.000 0.484 10 T N -1.187 113.129 114.554 -0.397 0.000 2.925 10 T HA 0.700 5.050 4.350 -0.000 0.000 0.285 10 T C -0.360 174.019 174.700 -0.535 0.000 1.021 10 T CA -0.738 61.184 62.100 -0.296 0.000 1.042 10 T CB 0.484 69.267 68.868 -0.142 0.000 1.037 10 T HN 0.237 nan 8.240 nan 0.000 0.481 11 F N 1.468 121.392 119.950 -0.043 0.000 2.660 11 F HA 0.590 5.116 4.527 -0.000 0.000 0.352 11 F C 1.410 177.195 175.800 -0.024 0.000 1.257 11 F CA -0.311 57.672 58.000 -0.029 0.000 1.200 11 F CB 0.627 39.611 39.000 -0.025 0.000 1.473 11 F HN 1.228 nan 8.300 nan 0.000 0.561 12 G N 2.015 110.860 108.800 0.075 0.000 2.651 12 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.315 12 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.315 12 G C 1.123 176.050 174.900 0.046 0.000 1.258 12 G CA 1.038 46.168 45.100 0.049 0.000 1.002 12 G HN 0.499 nan 8.290 nan 0.000 0.551 13 E N 0.922 121.148 120.200 0.043 0.000 2.268 13 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 13 E C 2.474 179.098 176.600 0.040 0.000 0.995 13 E CA 1.263 57.684 56.400 0.034 0.000 0.836 13 E CB -0.305 29.412 29.700 0.029 0.000 0.763 13 E HN 0.570 nan 8.360 nan 0.000 0.491 14 L N 0.051 121.310 121.223 0.061 0.000 2.465 14 L HA -0.058 4.282 4.340 -0.000 0.000 0.224 14 L C 0.547 177.447 176.870 0.051 0.000 1.145 14 L CA 0.136 55.008 54.840 0.054 0.000 0.834 14 L CB -0.592 41.493 42.059 0.042 0.000 0.944 14 L HN -0.010 nan 8.230 nan 0.000 0.451 15 K N 0.083 120.516 120.400 0.055 0.000 1.939 15 K HA -0.328 3.992 4.320 -0.000 0.000 0.165 15 K C 0.679 177.299 176.600 0.033 0.000 1.508 15 K CA 2.079 58.370 56.287 0.007 0.000 0.525 15 K CB -1.281 31.187 32.500 -0.054 0.000 0.615 15 K HN 0.224 nan 8.250 nan 0.000 0.888 16 N N 1.100 119.702 118.700 -0.163 0.000 2.398 16 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 16 N C 1.329 176.756 175.510 -0.139 0.000 1.122 16 N CA 0.168 53.075 53.050 -0.237 0.000 0.866 16 N CB 0.019 38.034 38.487 -0.788 0.000 0.970 16 N HN 0.257 nan 8.380 nan 0.000 0.462 17 L N 1.816 123.005 121.223 -0.056 0.000 2.079 17 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 17 L C -1.060 175.828 176.870 0.031 0.000 1.081 17 L CA 1.885 56.751 54.840 0.044 0.000 0.752 17 L CB -0.954 41.129 42.059 0.040 0.000 0.896 17 L HN 0.087 nan 8.230 nan 0.000 0.433 18 P HA -0.047 nan 4.420 nan 0.000 0.242 18 P C 1.582 178.821 177.300 -0.102 0.000 1.197 18 P CA 0.900 63.905 63.100 -0.157 0.000 0.765 18 P CB -0.040 31.415 31.700 -0.408 0.000 0.936 19 L N -1.693 119.541 121.223 0.017 0.000 2.558 19 L HA 0.106 4.446 4.340 -0.000 0.000 0.225 19 L C 0.800 177.733 176.870 0.106 0.000 1.128 19 L CA 0.383 55.273 54.840 0.084 0.000 0.868 19 L CB -0.084 42.077 42.059 0.171 0.000 1.006 19 L HN -0.033 nan 8.230 nan 0.000 0.454 20 L N 0.998 122.296 121.223 0.125 0.000 2.408 20 L HA 0.306 4.646 4.340 -0.000 0.000 0.257 20 L C -0.439 176.456 176.870 0.041 0.000 1.053 20 L CA -0.207 54.678 54.840 0.076 0.000 0.922 20 L CB 0.651 42.765 42.059 0.091 0.000 1.261 20 L HN -0.020 nan 8.230 nan 0.000 0.458 21 N N 1.824 120.532 118.700 0.012 0.000 2.804 21 N HA 0.331 5.071 4.740 -0.000 0.000 0.251 21 N C -1.087 174.419 175.510 -0.007 0.000 1.250 21 N CA 0.058 53.107 53.050 -0.001 0.000 0.820 21 N CB 1.151 39.627 38.487 -0.018 0.000 1.156 21 N HN 0.420 nan 8.380 nan 0.000 0.512 22 T N -0.037 114.514 114.554 -0.006 0.000 2.893 22 T HA 0.198 4.548 4.350 -0.000 0.000 0.337 22 T C -0.706 173.986 174.700 -0.013 0.000 1.587 22 T CA -0.525 61.568 62.100 -0.011 0.000 1.066 22 T CB 0.623 69.484 68.868 -0.012 0.000 1.414 22 T HN 0.157 nan 8.240 nan 0.000 0.488 23 D N 2.227 122.616 120.400 -0.017 0.000 2.349 23 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 23 D C 0.288 176.575 176.300 -0.021 0.000 1.029 23 D CA 0.453 54.442 54.000 -0.019 0.000 0.879 23 D CB 0.364 41.152 40.800 -0.021 0.000 0.906 23 D HN 0.443 nan 8.370 nan 0.000 0.528 24 K N 1.222 121.608 120.400 -0.022 0.000 3.022 24 K HA 0.171 4.491 4.320 -0.000 0.000 0.178 24 K C -1.903 174.685 176.600 -0.020 0.000 1.089 24 K CA -1.251 55.021 56.287 -0.024 0.000 0.916 24 K CB 1.963 34.443 32.500 -0.033 0.000 1.159 24 K HN -0.118 nan 8.250 nan 0.000 0.592 25 P HA -0.157 nan 4.420 nan 0.000 0.216 25 P C 1.427 178.699 177.300 -0.046 0.000 1.153 25 P CA 0.894 63.974 63.100 -0.034 0.000 0.848 25 P CB 0.264 31.947 31.700 -0.028 0.000 0.787 26 V N 0.467 120.372 119.914 -0.016 0.000 2.343 26 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 26 V C 2.824 178.932 176.094 0.023 0.000 1.051 26 V CA 1.888 64.190 62.300 0.003 0.000 1.036 26 V CB -1.411 30.439 31.823 0.044 0.000 0.654 26 V HN 0.127 nan 8.190 nan 0.000 0.451 27 Q N -0.235 119.586 119.800 0.036 0.000 2.124 27 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 27 Q C 2.410 178.421 176.000 0.018 0.000 0.977 27 Q CA 1.752 57.589 55.803 0.058 0.000 0.850 27 Q CB -0.416 28.345 28.738 0.038 0.000 0.901 27 Q HN 0.683 nan 8.270 nan 0.000 0.429 28 A N 0.728 123.540 122.820 -0.013 0.000 1.902 28 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 28 A C 2.030 179.578 177.584 -0.061 0.000 1.181 28 A CA 1.086 53.104 52.037 -0.031 0.000 0.623 28 A CB -0.607 18.373 19.000 -0.034 0.000 0.818 28 A HN 0.294 nan 8.150 nan 0.000 0.443 29 L N -1.113 120.052 121.223 -0.097 0.000 2.201 29 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 29 L C 2.750 179.584 176.870 -0.061 0.000 1.105 29 L CA 1.127 55.881 54.840 -0.143 0.000 0.775 29 L CB -0.468 41.411 42.059 -0.301 0.000 0.913 29 L HN 0.406 nan 8.230 nan 0.000 0.440 30 M N -0.565 119.021 119.600 -0.024 0.000 2.159 30 M HA -0.236 4.244 4.480 -0.000 0.000 0.263 30 M C 2.238 178.527 176.300 -0.018 0.000 1.063 30 M CA 1.824 57.124 55.300 0.001 0.000 1.110 30 M CB -0.295 32.325 32.600 0.034 0.000 1.374 30 M HN 0.101 nan 8.290 nan 0.000 0.411 31 K N 0.583 120.966 120.400 -0.028 0.000 2.025 31 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 31 K C 1.766 178.311 176.600 -0.092 0.000 1.049 31 K CA 1.247 57.509 56.287 -0.042 0.000 0.933 31 K CB -0.237 32.246 32.500 -0.027 0.000 0.714 31 K HN 0.297 nan 8.250 nan 0.000 0.438 32 I N 1.101 121.584 120.570 -0.145 0.000 2.264 32 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 32 I C 2.485 178.384 176.117 -0.363 0.000 1.111 32 I CA 1.219 62.340 61.300 -0.298 0.000 1.382 32 I CB -0.514 37.221 38.000 -0.441 0.000 1.060 32 I HN 0.178 nan 8.210 nan 0.000 0.418 33 A N 0.681 123.387 122.820 -0.190 0.000 1.873 33 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 33 A C 1.948 179.509 177.584 -0.038 0.000 1.186 33 A CA 1.864 53.876 52.037 -0.042 0.000 0.616 33 A CB -0.582 18.482 19.000 0.107 0.000 0.823 33 A HN 0.327 nan 8.150 nan 0.000 0.442 34 D N -0.494 119.884 120.400 -0.037 0.000 2.190 34 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 34 D C 1.808 178.084 176.300 -0.039 0.000 0.992 34 D CA 1.515 55.500 54.000 -0.026 0.000 0.854 34 D CB -0.241 40.546 40.800 -0.021 0.000 0.936 34 D HN 0.743 nan 8.370 nan 0.000 0.462 35 E N -0.281 119.874 120.200 -0.074 0.000 2.112 35 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 35 E C 1.794 178.350 176.600 -0.074 0.000 0.979 35 E CA 0.407 56.761 56.400 -0.075 0.000 0.814 35 E CB 0.235 29.876 29.700 -0.099 0.000 0.762 35 E HN 0.253 nan 8.360 nan 0.000 0.460 36 L N -1.000 120.162 121.223 -0.101 0.000 2.672 36 L HA 0.350 4.690 4.340 -0.000 0.000 0.236 36 L C 1.083 177.957 176.870 0.008 0.000 1.092 36 L CA 0.173 54.975 54.840 -0.064 0.000 0.887 36 L CB 0.903 42.885 42.059 -0.129 0.000 1.168 36 L HN 0.259 nan 8.230 nan 0.000 0.502 37 G N 1.774 110.588 108.800 0.022 0.000 2.512 37 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.210 37 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.210 37 G C 0.541 175.502 174.900 0.102 0.000 1.295 37 G CA 0.093 45.228 45.100 0.058 0.000 0.934 37 G HN 0.410 nan 8.290 nan 0.000 0.554 38 E N -0.443 119.808 120.200 0.084 0.000 2.331 38 E HA 0.058 4.408 4.350 -0.000 0.000 0.199 38 E C 1.157 177.795 176.600 0.064 0.000 1.008 38 E CA 1.491 57.934 56.400 0.072 0.000 0.843 38 E CB 0.509 30.243 29.700 0.056 0.000 0.761 38 E HN 1.011 nan 8.360 nan 0.000 0.507 39 I N 0.167 120.795 120.570 0.096 0.000 2.710 39 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 39 I C -1.855 174.359 176.117 0.162 0.000 1.318 39 I CA -1.230 60.084 61.300 0.022 0.000 1.045 39 I CB 1.417 39.316 38.000 -0.169 0.000 1.307 39 I HN 0.072 nan 8.210 nan 0.000 0.424 40 F N 5.725 125.664 119.950 -0.017 0.000 2.619 40 F HA 0.592 5.119 4.527 -0.000 0.000 0.308 40 F C -1.054 174.791 175.800 0.075 0.000 1.097 40 F CA -1.037 56.974 58.000 0.018 0.000 0.953 40 F CB 1.038 40.068 39.000 0.049 0.000 1.287 40 F HN 0.360 nan 8.300 nan 0.000 0.446 41 K N 1.978 122.466 120.400 0.146 0.000 2.202 41 K HA 0.535 4.855 4.320 -0.000 0.000 0.264 41 K C -2.028 174.761 176.600 0.314 0.000 1.010 41 K CA -0.326 56.031 56.287 0.118 0.000 0.940 41 K CB 0.865 33.411 32.500 0.078 0.000 0.983 41 K HN 0.783 nan 8.250 nan 0.000 0.475 42 F N 2.079 122.101 119.950 0.119 0.000 2.588 42 F HA 0.286 4.813 4.527 -0.000 0.000 0.318 42 F C -1.329 174.540 175.800 0.115 0.000 1.155 42 F CA -0.480 57.626 58.000 0.177 0.000 0.967 42 F CB 1.794 40.944 39.000 0.251 0.000 1.236 42 F HN 0.564 nan 8.300 nan 0.000 0.455 43 E N 4.344 124.387 120.200 -0.262 0.000 2.199 43 E HA 0.796 5.146 4.350 -0.000 0.000 0.269 43 E C -1.269 175.220 176.600 -0.184 0.000 0.899 43 E CA -1.225 55.098 56.400 -0.129 0.000 0.772 43 E CB 2.199 31.848 29.700 -0.084 0.000 1.155 43 E HN 0.657 nan 8.360 nan 0.000 0.408 44 A N 2.988 125.810 122.820 0.004 0.000 2.469 44 A HA 0.659 4.979 4.320 -0.000 0.000 0.299 44 A C -2.630 174.978 177.584 0.039 0.000 1.098 44 A CA -1.857 50.202 52.037 0.036 0.000 0.737 44 A CB 0.933 20.015 19.000 0.137 0.000 1.312 44 A HN 0.355 nan 8.150 nan 0.000 0.414 45 P HA 0.223 nan 4.420 nan 0.000 0.256 45 P C 1.035 178.360 177.300 0.042 0.000 1.173 45 P CA 2.140 65.261 63.100 0.036 0.000 0.768 45 P CB 0.282 32.005 31.700 0.039 0.000 0.758 46 G N 2.584 111.404 108.800 0.033 0.000 2.234 46 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 46 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 46 G C 0.094 175.010 174.900 0.028 0.000 0.997 46 G CA 0.161 45.279 45.100 0.031 0.000 0.623 46 G HN 0.853 nan 8.290 nan 0.000 0.514 47 R N -1.452 119.069 120.500 0.035 0.000 2.734 47 R HA 0.830 5.170 4.340 -0.000 0.000 0.271 47 R C -1.855 174.475 176.300 0.049 0.000 1.021 47 R CA -0.378 55.743 56.100 0.035 0.000 0.893 47 R CB 2.046 32.365 30.300 0.033 0.000 1.244 47 R HN 1.063 nan 8.270 nan 0.000 0.464 48 V N 0.141 120.080 119.914 0.043 0.000 2.932 48 V HA 0.715 4.835 4.120 -0.000 0.000 0.307 48 V C -1.516 174.597 176.094 0.032 0.000 1.147 48 V CA -0.053 62.280 62.300 0.054 0.000 0.951 48 V CB 2.374 34.217 31.823 0.033 0.000 1.031 48 V HN 1.068 nan 8.190 nan 0.000 0.426 49 T N 4.896 119.475 114.554 0.042 0.000 2.754 49 T HA 0.701 5.050 4.350 -0.000 0.000 0.296 49 T C -1.449 173.189 174.700 -0.103 0.000 1.205 49 T CA -0.691 61.367 62.100 -0.070 0.000 1.009 49 T CB 1.862 70.627 68.868 -0.172 0.000 1.368 49 T HN 0.832 nan 8.240 nan 0.000 0.509 50 R N 0.989 121.334 120.500 -0.258 0.000 2.502 50 R HA 0.403 4.743 4.340 -0.000 0.000 0.298 50 R C -1.676 174.349 176.300 -0.457 0.000 1.018 50 R CA -0.560 55.373 56.100 -0.277 0.000 0.899 50 R CB 1.301 31.470 30.300 -0.218 0.000 1.181 50 R HN 0.504 nan 8.270 nan 0.000 0.444 51 Y N 3.696 123.649 120.300 -0.579 0.000 2.365 51 Y HA 0.305 4.855 4.550 -0.000 0.000 0.340 51 Y C 0.247 175.894 175.900 -0.422 0.000 1.016 51 Y CA -0.281 57.463 58.100 -0.593 0.000 1.196 51 Y CB 0.819 38.744 38.460 -0.892 0.000 1.167 51 Y HN 0.257 nan 8.280 nan 0.000 0.509 52 L N 2.350 123.448 121.223 -0.209 0.000 2.325 52 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 52 L C 0.478 177.292 176.870 -0.093 0.000 1.023 52 L CA -0.321 54.428 54.840 -0.152 0.000 0.811 52 L CB 1.821 43.757 42.059 -0.206 0.000 1.249 52 L HN 0.613 nan 8.230 nan 0.000 0.431 53 S N -0.777 114.901 115.700 -0.038 0.000 2.679 53 S HA 0.074 4.544 4.470 -0.000 0.000 0.258 53 S C 0.292 174.898 174.600 0.010 0.000 1.068 53 S CA -0.310 57.886 58.200 -0.008 0.000 1.115 53 S CB 0.797 64.021 63.200 0.040 0.000 1.078 53 S HN 0.767 nan 8.310 nan 0.000 0.603 54 S N 0.841 116.548 115.700 0.011 0.000 2.638 54 S HA 0.448 4.918 4.470 -0.000 0.000 0.298 54 S C 0.690 175.308 174.600 0.031 0.000 1.111 54 S CA -0.562 57.658 58.200 0.033 0.000 1.027 54 S CB 1.542 64.763 63.200 0.036 0.000 1.064 54 S HN 0.093 nan 8.310 nan 0.000 0.525 55 Q N 1.517 121.349 119.800 0.053 0.000 2.084 55 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 55 Q C 2.252 178.275 176.000 0.039 0.000 0.978 55 Q CA 1.983 57.821 55.803 0.059 0.000 0.844 55 Q CB -0.269 28.506 28.738 0.062 0.000 0.898 55 Q HN 0.940 nan 8.270 nan 0.000 0.426 56 R N -0.260 120.258 120.500 0.031 0.000 2.091 56 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 56 R C 2.331 178.640 176.300 0.016 0.000 1.136 56 R CA 1.762 57.879 56.100 0.028 0.000 0.959 56 R CB -0.772 29.546 30.300 0.030 0.000 0.856 56 R HN 0.233 nan 8.270 nan 0.000 0.437 57 L N 0.181 121.407 121.223 0.004 0.000 2.240 57 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 57 L C 2.389 179.213 176.870 -0.077 0.000 1.106 57 L CA 0.690 55.516 54.840 -0.023 0.000 0.793 57 L CB -0.168 41.876 42.059 -0.025 0.000 0.927 57 L HN 0.180 nan 8.230 nan 0.000 0.446 58 I N -0.280 120.246 120.570 -0.074 0.000 2.584 58 I HA -0.212 3.958 4.170 -0.000 0.000 0.255 58 I C 2.596 178.623 176.117 -0.150 0.000 1.145 58 I CA 0.772 62.002 61.300 -0.117 0.000 1.462 58 I CB -0.104 37.848 38.000 -0.081 0.000 1.102 58 I HN 0.166 nan 8.210 nan 0.000 0.433 59 K N 1.243 121.584 120.400 -0.100 0.000 2.044 59 K HA -0.256 4.063 4.320 -0.000 0.000 0.210 59 K C 1.922 178.447 176.600 -0.124 0.000 1.049 59 K CA 1.826 58.033 56.287 -0.134 0.000 0.927 59 K CB -0.034 32.490 32.500 0.040 0.000 0.713 59 K HN 0.325 nan 8.250 nan 0.000 0.443 60 E N -0.403 119.764 120.200 -0.055 0.000 2.072 60 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 60 E C 1.873 178.455 176.600 -0.030 0.000 0.985 60 E CA 0.932 57.332 56.400 -0.000 0.000 0.801 60 E CB -0.079 29.645 29.700 0.041 0.000 0.750 60 E HN 0.451 nan 8.360 nan 0.000 0.452 61 A N 0.273 122.965 122.820 -0.214 0.000 2.121 61 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 61 A C 2.024 179.485 177.584 -0.206 0.000 1.154 61 A CA 0.704 52.467 52.037 -0.456 0.000 0.679 61 A CB -0.351 18.342 19.000 -0.512 0.000 0.795 61 A HN 0.321 nan 8.150 nan 0.000 0.458 62 C N 0.604 119.813 119.300 -0.151 0.000 2.613 62 C HA 0.117 4.577 4.460 -0.000 0.000 0.273 62 C C 0.720 175.694 174.990 -0.026 0.000 1.304 62 C CA -0.561 58.386 59.018 -0.117 0.000 1.702 62 C CB -1.505 26.049 27.740 -0.310 0.000 1.792 62 C HN 0.550 nan 8.230 nan 0.000 0.588 63 D N 1.441 121.876 120.400 0.058 0.000 2.359 63 D HA 0.013 4.652 4.640 -0.000 0.000 0.250 63 D C 1.095 177.449 176.300 0.089 0.000 1.264 63 D CA 0.309 54.361 54.000 0.088 0.000 0.911 63 D CB 0.299 41.164 40.800 0.110 0.000 1.056 63 D HN 0.457 nan 8.370 nan 0.000 0.499 64 E N 1.261 121.487 120.200 0.043 0.000 2.401 64 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 64 E C 1.673 178.260 176.600 -0.022 0.000 1.023 64 E CA 0.721 57.127 56.400 0.010 0.000 0.859 64 E CB 0.192 29.893 29.700 0.003 0.000 0.780 64 E HN 0.538 nan 8.360 nan 0.000 0.523 65 S N 0.100 115.786 115.700 -0.023 0.000 2.489 65 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 65 S C 1.749 176.273 174.600 -0.128 0.000 0.995 65 S CA 0.378 58.545 58.200 -0.056 0.000 0.934 65 S CB 0.178 63.356 63.200 -0.037 0.000 0.771 65 S HN 0.161 nan 8.310 nan 0.000 0.522 66 R N -1.043 119.345 120.500 -0.187 0.000 2.369 66 R HA 0.433 4.773 4.340 -0.000 0.000 0.210 66 R C -0.895 174.929 176.300 -0.793 0.000 0.881 66 R CA 0.179 55.998 56.100 -0.469 0.000 1.031 66 R CB 0.581 30.556 30.300 -0.542 0.000 1.184 66 R HN 0.389 nan 8.270 nan 0.000 0.581 67 F N -0.282 119.573 119.950 -0.159 0.000 2.591 67 F HA 0.349 4.876 4.527 -0.000 0.000 0.309 67 F C -0.409 175.219 175.800 -0.286 0.000 1.098 67 F CA -1.356 56.492 58.000 -0.254 0.000 0.937 67 F CB 1.912 40.801 39.000 -0.185 0.000 1.250 67 F HN -0.249 nan 8.300 nan 0.000 0.447 68 D N 0.793 121.019 120.400 -0.290 0.000 2.497 68 D HA 0.288 4.927 4.640 -0.000 0.000 0.243 68 D C -1.094 175.113 176.300 -0.155 0.000 1.039 68 D CA -0.826 53.033 54.000 -0.236 0.000 1.052 68 D CB 1.685 42.346 40.800 -0.232 0.000 1.344 68 D HN 0.503 nan 8.370 nan 0.000 0.553 69 K N 1.233 121.581 120.400 -0.086 0.000 2.451 69 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 69 K C -0.587 176.062 176.600 0.083 0.000 1.020 69 K CA -0.144 56.105 56.287 -0.064 0.000 1.008 69 K CB 0.249 32.625 32.500 -0.206 0.000 0.917 69 K HN 0.357 nan 8.250 nan 0.000 0.478 70 N N 3.711 122.443 118.700 0.053 0.000 2.417 70 N HA 0.266 5.006 4.740 -0.000 0.000 0.300 70 N C -1.323 173.999 175.510 -0.312 0.000 1.102 70 N CA -0.690 52.385 53.050 0.041 0.000 0.886 70 N CB 0.896 39.486 38.487 0.172 0.000 1.203 70 N HN 0.501 nan 8.380 nan 0.000 0.496 71 L N 2.468 123.330 121.223 -0.602 0.000 2.268 71 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 71 L C 0.544 177.217 176.870 -0.329 0.000 1.064 71 L CA -0.719 53.761 54.840 -0.601 0.000 0.824 71 L CB 0.490 42.001 42.059 -0.912 0.000 1.202 71 L HN 0.651 nan 8.230 nan 0.000 0.433 72 S N 1.842 117.382 115.700 -0.267 0.000 2.589 72 S HA 0.038 4.508 4.470 -0.000 0.000 0.265 72 S C 0.987 175.436 174.600 -0.252 0.000 1.342 72 S CA -0.642 57.432 58.200 -0.210 0.000 1.005 72 S CB 1.230 64.324 63.200 -0.177 0.000 0.909 72 S HN 0.558 nan 8.310 nan 0.000 0.555 73 Q N 1.075 120.723 119.800 -0.253 0.000 2.133 73 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 73 Q C 2.589 178.259 176.000 -0.551 0.000 0.991 73 Q CA 2.202 57.747 55.803 -0.430 0.000 0.867 73 Q CB -1.343 27.192 28.738 -0.338 0.000 0.911 73 Q HN 0.946 nan 8.270 nan 0.000 0.417 74 A N 0.684 123.349 122.820 -0.258 0.000 1.883 74 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 74 A C 2.208 179.737 177.584 -0.091 0.000 1.186 74 A CA 1.464 53.446 52.037 -0.093 0.000 0.624 74 A CB -0.740 18.256 19.000 -0.008 0.000 0.822 74 A HN 0.377 nan 8.150 nan 0.000 0.444 75 L N -0.971 120.160 121.223 -0.152 0.000 2.156 75 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 75 L C 2.431 179.175 176.870 -0.210 0.000 1.095 75 L CA 1.308 56.050 54.840 -0.164 0.000 0.770 75 L CB -0.653 41.251 42.059 -0.257 0.000 0.914 75 L HN 0.387 nan 8.230 nan 0.000 0.439 76 K N 0.285 120.519 120.400 -0.277 0.000 2.032 76 K HA -0.176 4.143 4.320 -0.000 0.000 0.209 76 K C 2.066 178.608 176.600 -0.097 0.000 1.048 76 K CA 1.507 57.650 56.287 -0.240 0.000 0.927 76 K CB -0.299 32.017 32.500 -0.308 0.000 0.712 76 K HN 0.116 nan 8.250 nan 0.000 0.441 77 F N 0.837 120.767 119.950 -0.033 0.000 2.216 77 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 77 F C 2.313 178.139 175.800 0.043 0.000 1.085 77 F CA 0.558 58.569 58.000 0.019 0.000 1.326 77 F CB -1.027 37.971 39.000 -0.004 0.000 1.027 77 F HN -0.232 nan 8.300 nan 0.000 0.497 78 V N -0.022 119.938 119.914 0.077 0.000 2.548 78 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 78 V C 2.497 178.295 176.094 -0.493 0.000 1.055 78 V CA 1.491 63.620 62.300 -0.285 0.000 1.065 78 V CB -0.738 30.959 31.823 -0.209 0.000 0.681 78 V HN 0.232 nan 8.190 nan 0.000 0.462 79 R N 0.397 120.752 120.500 -0.242 0.000 2.159 79 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 79 R C 1.827 178.034 176.300 -0.155 0.000 1.131 79 R CA 1.690 57.652 56.100 -0.230 0.000 0.982 79 R CB -0.340 29.856 30.300 -0.174 0.000 0.868 79 R HN 0.476 nan 8.270 nan 0.000 0.453 80 D N -0.271 120.121 120.400 -0.014 0.000 2.271 80 D HA -0.196 4.444 4.640 -0.000 0.000 0.207 80 D C 1.138 177.554 176.300 0.193 0.000 0.983 80 D CA 1.447 55.533 54.000 0.144 0.000 0.878 80 D CB -0.018 40.986 40.800 0.339 0.000 0.920 80 D HN 0.549 nan 8.370 nan 0.000 0.479 81 F N -3.241 116.749 119.950 0.067 0.000 2.817 81 F HA 0.603 5.130 4.527 -0.000 0.000 0.333 81 F C 1.421 177.312 175.800 0.151 0.000 1.085 81 F CA -0.344 57.706 58.000 0.083 0.000 1.170 81 F CB 0.142 39.128 39.000 -0.024 0.000 1.066 81 F HN -0.110 nan 8.300 nan 0.000 0.564 82 A N 0.628 123.335 122.820 -0.187 0.000 2.343 82 A HA 0.650 4.969 4.320 -0.000 0.000 0.223 82 A C 1.806 179.164 177.584 -0.378 0.000 1.214 82 A CA 0.441 52.425 52.037 -0.088 0.000 0.900 82 A CB -0.971 17.929 19.000 -0.168 0.000 0.942 82 A HN 0.811 nan 8.150 nan 0.000 0.507 83 G N 1.487 109.859 108.800 -0.713 0.000 2.622 83 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.307 83 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.307 83 G C 0.189 174.725 174.900 -0.606 0.000 1.226 83 G CA 0.687 45.066 45.100 -1.202 0.000 0.997 83 G HN 1.018 nan 8.290 nan 0.000 0.551 84 D N 1.512 121.621 120.400 -0.485 0.000 3.058 84 D HA 0.502 5.142 4.640 -0.000 0.000 0.272 84 D C 0.880 177.189 176.300 0.015 0.000 1.350 84 D CA 0.700 54.626 54.000 -0.124 0.000 0.863 84 D CB -0.185 40.614 40.800 -0.002 0.000 1.064 84 D HN 0.808 nan 8.370 nan 0.000 0.488 85 G N -0.088 108.716 108.800 0.006 0.000 2.580 85 G HA2 0.283 4.243 3.960 -0.000 0.000 0.278 85 G HA3 0.283 4.243 3.960 -0.000 0.000 0.278 85 G C 1.156 176.142 174.900 0.144 0.000 1.212 85 G CA -0.796 44.386 45.100 0.137 0.000 0.939 85 G HN 0.259 nan 8.290 nan 0.000 0.513 86 L N -0.782 120.561 121.223 0.200 0.000 2.064 86 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 86 L C 2.451 179.427 176.870 0.177 0.000 1.077 86 L CA 1.570 56.560 54.840 0.250 0.000 0.766 86 L CB -0.304 41.903 42.059 0.246 0.000 0.890 86 L HN 0.583 nan 8.230 nan 0.000 0.435 87 F N 0.134 120.059 119.950 -0.041 0.000 2.416 87 F HA -0.100 4.427 4.527 -0.001 0.000 0.296 87 F C 2.137 177.843 175.800 -0.156 0.000 1.099 87 F CA 1.324 59.262 58.000 -0.104 0.000 1.427 87 F CB 0.202 39.123 39.000 -0.131 0.000 1.079 87 F HN 0.035 nan 8.300 nan 0.000 0.536 88 T N -2.189 112.260 114.554 -0.174 0.000 3.132 88 T HA 0.242 4.592 4.350 -0.000 0.000 0.274 88 T C 0.406 174.906 174.700 -0.334 0.000 1.011 88 T CA 0.083 61.993 62.100 -0.316 0.000 0.899 88 T CB -0.683 68.048 68.868 -0.228 0.000 1.089 88 T HN 0.121 nan 8.240 nan 0.000 0.543 89 S N 0.511 116.072 115.700 -0.232 0.000 2.586 89 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 89 S C -0.419 174.001 174.600 -0.302 0.000 1.281 89 S CA -1.098 56.999 58.200 -0.172 0.000 1.035 89 S CB 0.378 63.606 63.200 0.045 0.000 0.962 89 S HN 0.486 nan 8.310 nan 0.000 0.512 90 W N 1.101 122.250 121.300 -0.251 0.000 2.170 90 W HA 0.298 4.958 4.660 -0.000 0.000 0.336 90 W C 1.655 177.949 176.519 -0.376 0.000 1.283 90 W CA -0.486 56.636 57.345 -0.372 0.000 1.224 90 W CB -0.166 28.940 29.460 -0.589 0.000 1.132 90 W HN 0.685 nan 8.180 nan 0.000 0.571 91 T N 0.654 115.110 114.554 -0.164 0.000 2.881 91 T HA -0.249 4.101 4.350 -0.000 0.000 0.270 91 T C 1.218 175.955 174.700 0.062 0.000 1.068 91 T CA 1.922 63.857 62.100 -0.276 0.000 1.131 91 T CB -0.412 68.238 68.868 -0.363 0.000 0.871 91 T HN 0.557 nan 8.240 nan 0.000 0.479 92 H N 0.234 119.385 119.070 0.135 0.000 2.539 92 H HA 0.415 4.970 4.556 -0.000 0.000 0.267 92 H C 0.477 175.893 175.328 0.147 0.000 0.982 92 H CA -0.227 55.900 56.048 0.131 0.000 1.146 92 H CB -0.281 29.521 29.762 0.068 0.000 1.382 92 H HN 0.274 nan 8.280 nan 0.000 0.577 93 E N 1.213 121.438 120.200 0.042 0.000 2.343 93 E HA 0.083 4.433 4.350 -0.000 0.000 0.269 93 E C 0.592 177.302 176.600 0.182 0.000 1.047 93 E CA -0.513 55.957 56.400 0.116 0.000 0.874 93 E CB 1.289 31.052 29.700 0.105 0.000 1.033 93 E HN 0.318 nan 8.360 nan 0.000 0.409 94 K N 1.728 122.219 120.400 0.152 0.000 2.097 94 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 94 K C 1.294 177.974 176.600 0.134 0.000 1.049 94 K CA 0.958 57.326 56.287 0.136 0.000 0.933 94 K CB 0.085 32.647 32.500 0.104 0.000 0.717 94 K HN 0.377 nan 8.250 nan 0.000 0.442 95 N N -0.144 118.640 118.700 0.141 0.000 2.381 95 N HA -0.160 4.580 4.740 -0.000 0.000 0.182 95 N C 1.273 176.867 175.510 0.140 0.000 1.025 95 N CA 0.676 53.804 53.050 0.130 0.000 0.888 95 N CB -0.113 38.457 38.487 0.139 0.000 0.965 95 N HN 0.314 nan 8.380 nan 0.000 0.438 96 W N 2.563 123.903 121.300 0.067 0.000 2.352 96 W HA -0.191 4.468 4.660 -0.001 0.000 0.322 96 W C 2.489 179.066 176.519 0.096 0.000 1.208 96 W CA 1.729 59.111 57.345 0.062 0.000 1.286 96 W CB -0.446 29.026 29.460 0.020 0.000 1.167 96 W HN -0.119 nan 8.180 nan 0.000 0.469 97 K N 0.928 121.201 120.400 -0.211 0.000 2.057 97 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 97 K C 2.191 178.628 176.600 -0.271 0.000 1.049 97 K CA 2.076 58.081 56.287 -0.471 0.000 0.931 97 K CB -0.576 31.899 32.500 -0.041 0.000 0.714 97 K HN 0.113 nan 8.250 nan 0.000 0.440 98 K N -0.199 120.135 120.400 -0.110 0.000 1.987 98 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 98 K C 1.986 178.550 176.600 -0.061 0.000 1.051 98 K CA 1.783 58.040 56.287 -0.050 0.000 0.942 98 K CB -0.485 32.021 32.500 0.010 0.000 0.722 98 K HN 0.216 nan 8.250 nan 0.000 0.444 99 A N 0.576 123.368 122.820 -0.047 0.000 1.917 99 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 99 A C 2.004 179.556 177.584 -0.053 0.000 1.182 99 A CA 2.290 54.322 52.037 -0.008 0.000 0.633 99 A CB -1.141 17.895 19.000 0.061 0.000 0.819 99 A HN 0.690 nan 8.150 nan 0.000 0.448 100 H N 0.493 119.383 119.070 -0.299 0.000 2.289 100 H HA -0.144 4.412 4.556 -0.000 0.000 0.296 100 H C 2.016 177.239 175.328 -0.175 0.000 1.091 100 H CA 2.367 58.221 56.048 -0.323 0.000 1.274 100 H CB -0.150 29.168 29.762 -0.740 0.000 1.364 100 H HN 0.446 nan 8.280 nan 0.000 0.490 101 N N 0.124 118.688 118.700 -0.225 0.000 2.142 101 N HA -0.115 4.624 4.740 -0.000 0.000 0.186 101 N C 2.208 177.635 175.510 -0.138 0.000 1.023 101 N CA 1.426 54.364 53.050 -0.186 0.000 0.852 101 N CB -0.219 38.220 38.487 -0.079 0.000 0.998 101 N HN 0.442 nan 8.380 nan 0.000 0.424 102 I N 0.627 121.145 120.570 -0.086 0.000 2.394 102 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 102 I C 1.684 177.764 176.117 -0.061 0.000 1.136 102 I CA 0.904 62.182 61.300 -0.037 0.000 1.425 102 I CB 0.056 38.059 38.000 0.005 0.000 1.079 102 I HN 0.050 nan 8.210 nan 0.000 0.425 103 L N -0.949 120.226 121.223 -0.080 0.000 2.556 103 L HA 0.012 4.351 4.340 -0.000 0.000 0.226 103 L C 2.145 178.982 176.870 -0.054 0.000 1.089 103 L CA -0.095 54.699 54.840 -0.077 0.000 0.864 103 L CB -0.095 41.985 42.059 0.034 0.000 1.067 103 L HN 0.187 nan 8.230 nan 0.000 0.477 104 L N 1.726 122.885 121.223 -0.108 0.000 2.081 104 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 104 L C -0.449 176.412 176.870 -0.014 0.000 1.080 104 L CA 2.119 56.927 54.840 -0.054 0.000 0.754 104 L CB -1.263 40.655 42.059 -0.235 0.000 0.893 104 L HN 0.104 nan 8.230 nan 0.000 0.433 105 P HA -0.094 nan 4.420 nan 0.000 0.218 105 P C 1.634 178.784 177.300 -0.249 0.000 1.148 105 P CA 1.358 64.353 63.100 -0.175 0.000 0.822 105 P CB -0.070 31.493 31.700 -0.229 0.000 0.784 106 S N -1.666 113.796 115.700 -0.398 0.000 2.584 106 S HA -0.019 4.451 4.470 -0.000 0.000 0.240 106 S C 0.650 174.889 174.600 -0.601 0.000 0.975 106 S CA 0.800 58.691 58.200 -0.515 0.000 0.949 106 S CB -0.901 61.898 63.200 -0.667 0.000 0.761 106 S HN 0.191 nan 8.310 nan 0.000 0.536 107 F N 1.509 121.457 119.950 -0.003 0.000 2.735 107 F HA 0.271 4.798 4.527 -0.001 0.000 0.304 107 F C 1.062 176.883 175.800 0.035 0.000 1.119 107 F CA -0.684 57.367 58.000 0.083 0.000 1.280 107 F CB 0.046 39.098 39.000 0.086 0.000 0.994 107 F HN 0.012 nan 8.300 nan 0.000 0.520 108 S N -0.727 115.002 115.700 0.049 0.000 2.652 108 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 108 S C 1.333 175.919 174.600 -0.023 0.000 1.243 108 S CA 0.040 58.249 58.200 0.015 0.000 0.999 108 S CB 1.390 64.570 63.200 -0.033 0.000 0.973 108 S HN 0.343 nan 8.310 nan 0.000 0.544 109 Q N 0.533 120.323 119.800 -0.016 0.000 2.096 109 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 109 Q C 2.450 178.368 176.000 -0.136 0.000 0.993 109 Q CA 2.761 58.539 55.803 -0.042 0.000 0.862 109 Q CB -1.858 26.866 28.738 -0.024 0.000 0.915 109 Q HN 0.820 nan 8.270 nan 0.000 0.416 110 Q N -0.763 118.955 119.800 -0.136 0.000 2.082 110 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 110 Q C 2.510 178.359 176.000 -0.253 0.000 1.002 110 Q CA 2.760 58.457 55.803 -0.177 0.000 0.868 110 Q CB -1.079 27.579 28.738 -0.133 0.000 0.931 110 Q HN 1.090 nan 8.270 nan 0.000 0.414 111 A N -0.504 122.144 122.820 -0.288 0.000 1.930 111 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 111 A C 2.154 179.298 177.584 -0.733 0.000 1.175 111 A CA 1.748 53.470 52.037 -0.526 0.000 0.627 111 A CB -0.473 18.227 19.000 -0.499 0.000 0.815 111 A HN 0.553 nan 8.150 nan 0.000 0.443 112 M N -0.163 119.231 119.600 -0.342 0.000 2.086 112 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 112 M C 2.231 178.453 176.300 -0.130 0.000 1.067 112 M CA 1.743 56.973 55.300 -0.116 0.000 1.116 112 M CB -1.193 31.437 32.600 0.049 0.000 1.348 112 M HN 0.359 nan 8.290 nan 0.000 0.407 113 K N -0.153 120.056 120.400 -0.318 0.000 2.152 113 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 113 K C 2.102 178.577 176.600 -0.208 0.000 1.048 113 K CA 1.189 57.194 56.287 -0.471 0.000 0.933 113 K CB -1.393 30.738 32.500 -0.615 0.000 0.721 113 K HN 0.716 nan 8.250 nan 0.000 0.447 114 G N -1.377 107.274 108.800 -0.248 0.000 2.511 114 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 114 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 114 G C 1.213 176.089 174.900 -0.040 0.000 1.133 114 G CA 0.447 45.439 45.100 -0.181 0.000 0.792 114 G HN 0.487 nan 8.290 nan 0.000 0.539 115 Y N -0.459 119.872 120.300 0.052 0.000 2.475 115 Y HA 0.107 4.657 4.550 -0.000 0.000 0.289 115 Y C 2.338 178.306 175.900 0.113 0.000 1.121 115 Y CA -0.282 57.867 58.100 0.081 0.000 1.257 115 Y CB -0.831 37.691 38.460 0.104 0.000 1.026 115 Y HN 0.338 nan 8.280 nan 0.000 0.555 116 H N 0.269 119.462 119.070 0.205 0.000 2.321 116 H HA -0.244 4.312 4.556 -0.000 0.000 0.295 116 H C 2.144 177.563 175.328 0.152 0.000 1.102 116 H CA 1.727 57.907 56.048 0.220 0.000 1.266 116 H CB 0.052 29.985 29.762 0.284 0.000 1.363 116 H HN 0.342 nan 8.280 nan 0.000 0.492 117 A N 0.805 123.723 122.820 0.163 0.000 1.902 117 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 117 A C 2.699 180.299 177.584 0.027 0.000 1.181 117 A CA 1.622 53.704 52.037 0.075 0.000 0.623 117 A CB -0.677 18.381 19.000 0.098 0.000 0.818 117 A HN 0.457 nan 8.150 nan 0.000 0.443 118 M N -1.120 118.517 119.600 0.062 0.000 2.213 118 M HA -0.133 4.346 4.480 -0.000 0.000 0.263 118 M C 2.321 178.634 176.300 0.022 0.000 1.062 118 M CA 1.506 56.836 55.300 0.051 0.000 1.105 118 M CB -0.421 32.231 32.600 0.086 0.000 1.385 118 M HN 0.419 nan 8.290 nan 0.000 0.417 119 M N -0.751 118.847 119.600 -0.004 0.000 2.132 119 M HA -0.166 4.313 4.480 -0.000 0.000 0.263 119 M C 2.157 178.409 176.300 -0.080 0.000 1.065 119 M CA 1.222 56.497 55.300 -0.042 0.000 1.122 119 M CB -0.458 32.101 32.600 -0.069 0.000 1.365 119 M HN 0.119 nan 8.290 nan 0.000 0.411 120 V N 0.644 120.472 119.914 -0.143 0.000 2.343 120 V HA -0.289 3.830 4.120 -0.000 0.000 0.247 120 V C 2.184 178.241 176.094 -0.061 0.000 1.051 120 V CA 2.003 64.230 62.300 -0.121 0.000 1.036 120 V CB -0.800 30.941 31.823 -0.137 0.000 0.654 120 V HN 0.521 nan 8.190 nan 0.000 0.451 121 D N 0.500 120.880 120.400 -0.034 0.000 2.126 121 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 121 D C 2.045 178.339 176.300 -0.010 0.000 1.001 121 D CA 1.891 55.883 54.000 -0.014 0.000 0.841 121 D CB -0.021 40.784 40.800 0.007 0.000 0.949 121 D HN 0.323 nan 8.370 nan 0.000 0.446 122 I N 1.439 122.019 120.570 0.017 0.000 2.252 122 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 122 I C 2.803 178.911 176.117 -0.016 0.000 1.102 122 I CA 0.904 62.239 61.300 0.058 0.000 1.385 122 I CB -1.835 36.238 38.000 0.123 0.000 1.064 122 I HN -0.019 nan 8.210 nan 0.000 0.414 123 A N 1.142 123.937 122.820 -0.041 0.000 1.892 123 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 123 A C 2.604 180.093 177.584 -0.158 0.000 1.188 123 A CA 2.293 54.277 52.037 -0.089 0.000 0.631 123 A CB -1.130 17.829 19.000 -0.068 0.000 0.822 123 A HN 0.253 nan 8.150 nan 0.000 0.447 124 V N -0.070 119.762 119.914 -0.137 0.000 2.332 124 V HA -0.340 3.779 4.120 -0.000 0.000 0.248 124 V C 2.655 178.606 176.094 -0.238 0.000 1.055 124 V CA 2.311 64.513 62.300 -0.162 0.000 1.038 124 V CB -0.919 30.840 31.823 -0.106 0.000 0.651 124 V HN 0.649 nan 8.190 nan 0.000 0.450 125 Q N -0.888 118.754 119.800 -0.263 0.000 2.135 125 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 125 Q C 2.263 177.789 176.000 -0.790 0.000 0.981 125 Q CA 1.883 57.431 55.803 -0.425 0.000 0.856 125 Q CB -0.282 28.264 28.738 -0.320 0.000 0.902 125 Q HN 0.586 nan 8.270 nan 0.000 0.425 126 L N -0.141 120.609 121.223 -0.789 0.000 2.027 126 L HA -0.143 4.196 4.340 -0.000 0.000 0.206 126 L C 2.139 178.580 176.870 -0.716 0.000 1.074 126 L CA 1.247 55.552 54.840 -0.893 0.000 0.745 126 L CB -0.347 41.336 42.059 -0.627 0.000 0.898 126 L HN -0.049 nan 8.230 nan 0.000 0.433 127 V N -0.095 119.559 119.914 -0.433 0.000 2.332 127 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 127 V C 2.585 178.621 176.094 -0.097 0.000 1.055 127 V CA 2.123 64.323 62.300 -0.166 0.000 1.038 127 V CB -0.831 30.892 31.823 -0.166 0.000 0.651 127 V HN 0.571 nan 8.190 nan 0.000 0.450 128 Q N -0.112 119.568 119.800 -0.199 0.000 2.096 128 Q HA -0.294 4.045 4.340 -0.000 0.000 0.204 128 Q C 2.364 178.299 176.000 -0.108 0.000 0.982 128 Q CA 1.964 57.682 55.803 -0.142 0.000 0.850 128 Q CB -0.271 28.366 28.738 -0.169 0.000 0.901 128 Q HN 0.643 nan 8.270 nan 0.000 0.422 129 K N 0.148 120.426 120.400 -0.204 0.000 2.026 129 K HA -0.181 4.138 4.320 -0.000 0.000 0.208 129 K C 1.721 178.387 176.600 0.110 0.000 1.048 129 K CA 1.510 57.740 56.287 -0.094 0.000 0.929 129 K CB -0.044 32.361 32.500 -0.159 0.000 0.713 129 K HN 0.191 nan 8.250 nan 0.000 0.439 130 W N 1.902 123.143 121.300 -0.099 0.000 2.402 130 W HA -0.048 4.611 4.660 -0.001 0.000 0.286 130 W C 1.855 178.387 176.519 0.021 0.000 1.221 130 W CA 0.408 57.676 57.345 -0.128 0.000 1.257 130 W CB -0.661 28.565 29.460 -0.390 0.000 1.120 130 W HN 0.218 nan 8.180 nan 0.000 0.551 131 E N 0.176 120.567 120.200 0.318 0.000 2.204 131 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 131 E C 1.715 178.384 176.600 0.115 0.000 0.990 131 E CA 1.018 57.562 56.400 0.240 0.000 0.821 131 E CB -0.293 29.482 29.700 0.125 0.000 0.750 131 E HN 0.393 nan 8.360 nan 0.000 0.477 132 R N 0.113 120.658 120.500 0.074 0.000 2.334 132 R HA 0.218 4.558 4.340 -0.000 0.000 0.216 132 R C 0.579 176.891 176.300 0.020 0.000 0.905 132 R CA -0.185 55.933 56.100 0.030 0.000 1.064 132 R CB 0.262 30.564 30.300 0.003 0.000 1.046 132 R HN 0.013 nan 8.270 nan 0.000 0.508 133 L N 1.785 123.024 121.223 0.027 0.000 2.417 133 L HA 0.097 4.437 4.340 -0.000 0.000 0.268 133 L C 0.411 177.270 176.870 -0.019 0.000 1.158 133 L CA -0.282 54.552 54.840 -0.011 0.000 0.819 133 L CB 0.358 42.391 42.059 -0.043 0.000 1.112 133 L HN 0.140 nan 8.230 nan 0.000 0.458 134 N N 1.177 119.858 118.700 -0.031 0.000 2.445 134 N HA 0.148 4.888 4.740 -0.000 0.000 0.264 134 N C 0.692 176.177 175.510 -0.040 0.000 1.227 134 N CA 0.049 53.082 53.050 -0.028 0.000 0.963 134 N CB 1.242 39.714 38.487 -0.025 0.000 1.188 134 N HN 0.714 nan 8.380 nan 0.000 0.491 135 A N 0.562 123.362 122.820 -0.033 0.000 2.015 135 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 135 A C 1.317 178.872 177.584 -0.048 0.000 1.163 135 A CA 1.264 53.276 52.037 -0.041 0.000 0.646 135 A CB -0.396 18.587 19.000 -0.029 0.000 0.806 135 A HN 0.795 nan 8.150 nan 0.000 0.448 136 D N 0.035 120.413 120.400 -0.037 0.000 2.403 136 D HA -0.077 4.563 4.640 -0.000 0.000 0.227 136 D C 0.310 176.588 176.300 -0.036 0.000 0.995 136 D CA 0.476 54.458 54.000 -0.030 0.000 0.928 136 D CB -0.124 40.667 40.800 -0.016 0.000 0.887 136 D HN 0.594 nan 8.370 nan 0.000 0.529 137 E N -0.018 120.140 120.200 -0.070 0.000 2.235 137 E HA 0.283 4.633 4.350 -0.000 0.000 0.265 137 E C -0.062 176.458 176.600 -0.133 0.000 0.940 137 E CA -0.814 55.519 56.400 -0.111 0.000 0.819 137 E CB 1.614 31.235 29.700 -0.131 0.000 1.206 137 E HN 0.325 nan 8.360 nan 0.000 0.409 138 H N 0.324 119.291 119.070 -0.172 0.000 2.855 138 H HA 0.566 5.122 4.556 -0.000 0.000 0.363 138 H C -0.834 174.363 175.328 -0.218 0.000 1.185 138 H CA -1.019 54.892 56.048 -0.230 0.000 1.174 138 H CB 0.971 30.629 29.762 -0.173 0.000 1.857 138 H HN 0.330 nan 8.280 nan 0.000 0.565 139 I N 1.226 121.710 120.570 -0.143 0.000 2.377 139 I HA 0.133 4.303 4.170 -0.000 0.000 0.293 139 I C -0.134 175.912 176.117 -0.118 0.000 0.987 139 I CA -0.564 60.579 61.300 -0.262 0.000 1.185 139 I CB 1.868 39.491 38.000 -0.629 0.000 1.341 139 I HN 0.473 nan 8.210 nan 0.000 0.455 140 E N 5.056 125.220 120.200 -0.060 0.000 2.044 140 E HA 0.154 4.504 4.350 -0.000 0.000 0.282 140 E C 0.491 177.055 176.600 -0.060 0.000 1.031 140 E CA -0.300 56.071 56.400 -0.048 0.000 0.824 140 E CB 1.781 31.484 29.700 0.004 0.000 1.076 140 E HN 0.439 nan 8.360 nan 0.000 0.395 141 V N 5.491 125.302 119.914 -0.171 0.000 2.255 141 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 141 V C -0.983 175.116 176.094 0.008 0.000 1.038 141 V CA 1.393 63.616 62.300 -0.128 0.000 1.008 141 V CB -1.064 30.532 31.823 -0.379 0.000 0.645 141 V HN 0.591 nan 8.190 nan 0.000 0.449 142 P HA -0.107 nan 4.420 nan 0.000 0.220 142 P C 1.299 178.618 177.300 0.031 0.000 1.148 142 P CA 1.217 64.324 63.100 0.010 0.000 0.803 142 P CB 0.088 31.770 31.700 -0.031 0.000 0.782 143 E N -0.151 120.065 120.200 0.027 0.000 2.047 143 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 143 E C 1.758 178.387 176.600 0.049 0.000 0.987 143 E CA 1.193 57.612 56.400 0.032 0.000 0.799 143 E CB -0.779 28.936 29.700 0.025 0.000 0.752 143 E HN 0.198 nan 8.360 nan 0.000 0.449 144 D N -0.649 119.817 120.400 0.109 0.000 2.183 144 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 144 D C 1.646 178.035 176.300 0.148 0.000 0.969 144 D CA 0.681 54.786 54.000 0.175 0.000 0.842 144 D CB 0.025 41.057 40.800 0.386 0.000 0.957 144 D HN 0.115 nan 8.370 nan 0.000 0.484 145 M N 0.188 119.872 119.600 0.142 0.000 2.175 145 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 145 M C 2.305 178.670 176.300 0.108 0.000 1.063 145 M CA 1.070 56.448 55.300 0.130 0.000 1.119 145 M CB -1.393 31.282 32.600 0.125 0.000 1.377 145 M HN 0.070 nan 8.290 nan 0.000 0.415 146 T N -0.758 113.849 114.554 0.088 0.000 2.951 146 T HA -0.079 4.270 4.350 -0.000 0.000 0.268 146 T C 1.944 176.646 174.700 0.004 0.000 1.073 146 T CA 0.864 63.029 62.100 0.107 0.000 1.134 146 T CB 0.049 69.010 68.868 0.154 0.000 0.884 146 T HN 0.356 nan 8.240 nan 0.000 0.479 147 R N 0.016 120.456 120.500 -0.101 0.000 2.083 147 R HA 0.011 4.351 4.340 -0.000 0.000 0.237 147 R C 2.537 178.682 176.300 -0.258 0.000 1.137 147 R CA 1.747 57.646 56.100 -0.334 0.000 0.951 147 R CB -0.735 29.118 30.300 -0.744 0.000 0.851 147 R HN 0.413 nan 8.270 nan 0.000 0.434 148 L N 0.801 121.998 121.223 -0.043 0.000 2.046 148 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 148 L C 2.569 179.521 176.870 0.136 0.000 1.077 148 L CA 2.246 57.178 54.840 0.153 0.000 0.747 148 L CB -0.497 41.687 42.059 0.208 0.000 0.896 148 L HN 0.312 nan 8.230 nan 0.000 0.432 149 T N -2.589 112.049 114.554 0.140 0.000 2.896 149 T HA -0.163 4.187 4.350 -0.000 0.000 0.263 149 T C 1.880 176.692 174.700 0.188 0.000 1.050 149 T CA 1.132 63.353 62.100 0.203 0.000 1.140 149 T CB -0.589 68.432 68.868 0.256 0.000 0.877 149 T HN 0.293 nan 8.240 nan 0.000 0.457 150 L N 1.828 123.070 121.223 0.031 0.000 1.994 150 L HA 0.002 4.341 4.340 -0.000 0.000 0.208 150 L C 2.053 178.997 176.870 0.124 0.000 1.071 150 L CA 2.126 56.871 54.840 -0.158 0.000 0.745 150 L CB -0.804 40.959 42.059 -0.494 0.000 0.892 150 L HN 0.111 nan 8.230 nan 0.000 0.431 151 D N -1.159 119.334 120.400 0.154 0.000 2.149 151 D HA -0.181 4.458 4.640 -0.000 0.000 0.198 151 D C 2.096 178.512 176.300 0.194 0.000 0.990 151 D CA 1.809 55.953 54.000 0.239 0.000 0.839 151 D CB -0.271 40.631 40.800 0.169 0.000 0.948 151 D HN 0.379 nan 8.370 nan 0.000 0.460 152 T N 0.215 114.883 114.554 0.189 0.000 2.821 152 T HA -0.102 4.247 4.350 -0.000 0.000 0.267 152 T C 1.875 176.716 174.700 0.233 0.000 1.046 152 T CA 0.411 62.627 62.100 0.193 0.000 1.139 152 T CB -0.119 68.868 68.868 0.199 0.000 0.871 152 T HN 0.079 nan 8.240 nan 0.000 0.454 153 I N 1.480 122.208 120.570 0.263 0.000 2.617 153 I HA 0.167 4.337 4.170 -0.000 0.000 0.256 153 I C 2.347 178.616 176.117 0.253 0.000 1.167 153 I CA 0.580 62.014 61.300 0.224 0.000 1.469 153 I CB -0.713 37.427 38.000 0.235 0.000 1.098 153 I HN 0.207 nan 8.210 nan 0.000 0.436 154 G N 0.498 109.481 108.800 0.305 0.000 2.418 154 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 154 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 154 G C 1.552 176.502 174.900 0.084 0.000 1.158 154 G CA 1.083 46.307 45.100 0.207 0.000 0.771 154 G HN 0.396 nan 8.290 nan 0.000 0.545 155 L N 0.242 121.489 121.223 0.040 0.000 2.084 155 L HA 0.151 4.491 4.340 -0.000 0.000 0.202 155 L C 2.819 179.695 176.870 0.009 0.000 1.074 155 L CA 1.316 56.163 54.840 0.012 0.000 0.757 155 L CB -0.745 41.323 42.059 0.015 0.000 0.918 155 L HN 0.238 nan 8.230 nan 0.000 0.444 156 C N -0.210 119.090 119.300 -0.001 0.000 2.440 156 C HA 0.014 4.474 4.460 -0.000 0.000 0.278 156 C C 2.616 177.441 174.990 -0.274 0.000 1.295 156 C CA 0.751 59.709 59.018 -0.101 0.000 1.738 156 C CB -1.693 25.962 27.740 -0.141 0.000 1.987 156 C HN 0.743 nan 8.230 nan 0.000 0.492 157 G N -1.649 106.933 108.800 -0.364 0.000 2.539 157 G HA2 0.108 4.068 3.960 -0.000 0.000 0.215 157 G HA3 0.108 4.068 3.960 -0.000 0.000 0.215 157 G C 0.941 175.261 174.900 -0.966 0.000 1.141 157 G CA 0.534 45.145 45.100 -0.815 0.000 0.806 157 G HN 0.518 nan 8.290 nan 0.000 0.533 158 F N -1.368 118.549 119.950 -0.056 0.000 2.915 158 F HA 0.333 4.860 4.527 -0.000 0.000 0.347 158 F C 0.850 176.642 175.800 -0.013 0.000 1.104 158 F CA -0.954 57.025 58.000 -0.035 0.000 1.126 158 F CB -0.040 38.939 39.000 -0.035 0.000 1.145 158 F HN 0.010 nan 8.300 nan 0.000 0.541 159 N N 0.932 119.686 118.700 0.090 0.000 2.696 159 N HA -0.312 4.428 4.740 -0.000 0.000 0.249 159 N C -0.851 174.687 175.510 0.047 0.000 1.090 159 N CA 0.517 53.596 53.050 0.048 0.000 0.716 159 N CB -1.430 37.078 38.487 0.034 0.000 1.020 159 N HN 0.492 nan 8.380 nan 0.000 0.548 160 Y N 0.177 120.404 120.300 -0.120 0.000 2.387 160 Y HA 0.530 5.079 4.550 -0.000 0.000 0.336 160 Y C 0.304 175.946 175.900 -0.430 0.000 1.067 160 Y CA -0.913 57.025 58.100 -0.270 0.000 1.114 160 Y CB 0.999 39.248 38.460 -0.352 0.000 1.208 160 Y HN -0.019 nan 8.280 nan 0.000 0.458 161 R N 6.489 126.459 120.500 -0.884 0.000 2.247 161 R HA 0.207 4.547 4.340 -0.000 0.000 0.329 161 R C -0.064 175.930 176.300 -0.510 0.000 1.014 161 R CA -0.249 55.508 56.100 -0.571 0.000 0.907 161 R CB 0.249 30.343 30.300 -0.343 0.000 1.146 161 R HN 0.832 nan 8.270 nan 0.000 0.499 162 F N 1.121 121.042 119.950 -0.047 0.000 2.451 162 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 162 F C 0.761 176.610 175.800 0.083 0.000 1.101 162 F CA -0.021 57.997 58.000 0.030 0.000 1.436 162 F CB 0.073 38.999 39.000 -0.123 0.000 1.074 162 F HN 0.496 nan 8.300 nan 0.000 0.553 163 N N 0.640 119.455 118.700 0.191 0.000 2.705 163 N HA -0.198 4.542 4.740 -0.000 0.000 0.255 163 N C 0.933 176.626 175.510 0.304 0.000 1.008 163 N CA 0.798 53.993 53.050 0.242 0.000 0.742 163 N CB -1.141 37.395 38.487 0.082 0.000 0.906 163 N HN 0.193 nan 8.380 nan 0.000 0.541 164 S N -0.932 114.882 115.700 0.191 0.000 2.423 164 S HA 0.003 4.472 4.470 -0.000 0.000 0.231 164 S C 1.323 175.875 174.600 -0.080 0.000 1.014 164 S CA 0.571 58.787 58.200 0.028 0.000 0.965 164 S CB -0.048 63.060 63.200 -0.154 0.000 0.785 164 S HN 0.446 nan 8.310 nan 0.000 0.495 165 F N -0.064 119.957 119.950 0.118 0.000 2.748 165 F HA 0.133 4.660 4.527 -0.000 0.000 0.299 165 F C 0.874 176.583 175.800 -0.152 0.000 1.154 165 F CA 0.158 58.138 58.000 -0.033 0.000 1.446 165 F CB -0.459 38.466 39.000 -0.125 0.000 1.112 165 F HN 0.227 nan 8.300 nan 0.000 0.584 166 Y N 0.051 120.445 120.300 0.156 0.000 2.495 166 Y HA 0.262 4.811 4.550 -0.000 0.000 0.293 166 Y C 0.298 176.236 175.900 0.063 0.000 1.186 166 Y CA -0.272 57.886 58.100 0.097 0.000 1.266 166 Y CB -0.367 38.137 38.460 0.073 0.000 1.101 166 Y HN -0.181 nan 8.280 nan 0.000 0.517 167 R N 0.200 120.786 120.500 0.144 0.000 2.673 167 R HA 0.213 4.553 4.340 -0.000 0.000 0.281 167 R C -0.198 176.132 176.300 0.050 0.000 0.991 167 R CA -0.494 55.655 56.100 0.083 0.000 0.896 167 R CB 1.204 31.541 30.300 0.062 0.000 1.201 167 R HN 0.087 nan 8.270 nan 0.000 0.457 168 D N 0.397 120.818 120.400 0.034 0.000 2.369 168 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 168 D C -0.017 176.291 176.300 0.014 0.000 1.077 168 D CA 0.118 54.132 54.000 0.024 0.000 0.842 168 D CB 0.636 41.447 40.800 0.019 0.000 0.947 168 D HN 0.163 nan 8.370 nan 0.000 0.509 169 Q N 0.960 120.766 119.800 0.011 0.000 2.306 169 Q HA 0.513 4.853 4.340 -0.000 0.000 0.269 169 Q C -2.573 173.432 176.000 0.008 0.000 1.053 169 Q CA -2.007 53.800 55.803 0.006 0.000 0.879 169 Q CB 1.621 30.358 28.738 -0.001 0.000 1.344 169 Q HN -0.075 nan 8.270 nan 0.000 0.464 170 P HA 0.075 nan 4.420 nan 0.000 0.275 170 P C -0.759 176.568 177.300 0.045 0.000 1.228 170 P CA -0.203 62.914 63.100 0.028 0.000 0.786 170 P CB 0.381 32.097 31.700 0.027 0.000 0.927 171 H N 3.922 122.978 119.070 -0.023 0.000 3.092 171 H HA -0.046 4.510 4.556 -0.000 0.000 0.332 171 H C -1.388 173.942 175.328 0.003 0.000 1.029 171 H CA -0.531 55.508 56.048 -0.014 0.000 1.376 171 H CB 0.412 30.140 29.762 -0.056 0.000 1.329 171 H HN 0.258 nan 8.280 nan 0.000 0.598 172 P HA -0.139 nan 4.420 nan 0.000 0.220 172 P C 1.478 178.861 177.300 0.140 0.000 1.148 172 P CA 0.928 64.052 63.100 0.041 0.000 0.803 172 P CB -0.161 31.510 31.700 -0.048 0.000 0.782 173 F N 0.193 120.236 119.950 0.155 0.000 2.171 173 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 173 F C 1.860 177.634 175.800 -0.043 0.000 1.090 173 F CA 1.232 59.231 58.000 -0.002 0.000 1.293 173 F CB -0.317 38.605 39.000 -0.130 0.000 1.013 173 F HN -0.248 nan 8.300 nan 0.000 0.486 174 I N 0.189 120.874 120.570 0.191 0.000 2.202 174 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 174 I C 2.338 178.452 176.117 -0.005 0.000 1.091 174 I CA 1.696 63.052 61.300 0.094 0.000 1.368 174 I CB -1.819 36.242 38.000 0.102 0.000 1.058 174 I HN 0.146 nan 8.210 nan 0.000 0.410 175 T N 1.288 115.840 114.554 -0.003 0.000 2.699 175 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 175 T C 2.059 176.713 174.700 -0.077 0.000 1.036 175 T CA 2.063 64.144 62.100 -0.031 0.000 1.147 175 T CB -0.231 68.624 68.868 -0.022 0.000 0.862 175 T HN 0.381 nan 8.240 nan 0.000 0.446 176 S N 1.208 116.827 115.700 -0.136 0.000 2.371 176 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 176 S C 1.992 176.441 174.600 -0.252 0.000 1.029 176 S CA 0.707 58.790 58.200 -0.195 0.000 0.978 176 S CB -0.438 62.610 63.200 -0.252 0.000 0.833 176 S HN 0.392 nan 8.310 nan 0.000 0.466 177 M N 1.947 121.348 119.600 -0.332 0.000 2.110 177 M HA -0.166 4.314 4.480 -0.000 0.000 0.257 177 M C 1.950 178.185 176.300 -0.109 0.000 1.071 177 M CA 1.884 57.017 55.300 -0.279 0.000 1.096 177 M CB -0.546 31.897 32.600 -0.261 0.000 1.300 177 M HN 0.206 nan 8.290 nan 0.000 0.411 178 V N 0.055 119.933 119.914 -0.060 0.000 2.568 178 V HA -0.263 3.856 4.120 -0.000 0.000 0.253 178 V C 2.351 178.438 176.094 -0.011 0.000 1.072 178 V CA 2.036 64.327 62.300 -0.016 0.000 1.084 178 V CB -1.022 30.799 31.823 -0.004 0.000 0.676 178 V HN 0.512 nan 8.190 nan 0.000 0.469 179 R N -0.315 120.168 120.500 -0.028 0.000 2.127 179 R HA 0.054 4.394 4.340 -0.000 0.000 0.217 179 R C 2.328 178.650 176.300 0.038 0.000 1.074 179 R CA 1.073 57.170 56.100 -0.006 0.000 0.991 179 R CB -0.302 29.987 30.300 -0.018 0.000 0.895 179 R HN 0.491 nan 8.270 nan 0.000 0.450 180 A N 0.871 123.702 122.820 0.018 0.000 1.877 180 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 180 A C 2.043 179.774 177.584 0.245 0.000 1.186 180 A CA 1.129 53.252 52.037 0.144 0.000 0.620 180 A CB -0.547 18.337 19.000 -0.193 0.000 0.822 180 A HN 0.273 nan 8.150 nan 0.000 0.443 181 L N -0.587 120.732 121.223 0.160 0.000 2.046 181 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 181 L C 2.383 179.311 176.870 0.098 0.000 1.077 181 L CA 1.859 56.797 54.840 0.163 0.000 0.747 181 L CB -0.645 41.481 42.059 0.112 0.000 0.896 181 L HN 0.514 nan 8.230 nan 0.000 0.432 182 D N -0.020 120.413 120.400 0.055 0.000 2.104 182 D HA -0.285 4.355 4.640 -0.000 0.000 0.194 182 D C 2.063 178.354 176.300 -0.015 0.000 0.994 182 D CA 1.394 55.405 54.000 0.018 0.000 0.830 182 D CB 0.112 40.915 40.800 0.006 0.000 0.959 182 D HN 0.245 nan 8.370 nan 0.000 0.452 183 E N 0.046 120.231 120.200 -0.026 0.000 2.110 183 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 183 E C 1.803 178.265 176.600 -0.231 0.000 0.988 183 E CA 1.571 57.882 56.400 -0.147 0.000 0.804 183 E CB -0.596 28.993 29.700 -0.185 0.000 0.745 183 E HN 0.332 nan 8.360 nan 0.000 0.458 184 A N 0.684 123.437 122.820 -0.111 0.000 1.873 184 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 184 A C 2.387 179.985 177.584 0.022 0.000 1.186 184 A CA 1.729 53.734 52.037 -0.053 0.000 0.616 184 A CB -0.704 18.401 19.000 0.175 0.000 0.823 184 A HN 0.467 nan 8.150 nan 0.000 0.442 185 M N -0.130 119.491 119.600 0.034 0.000 2.108 185 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 185 M C 1.592 177.885 176.300 -0.011 0.000 1.066 185 M CA 1.997 57.317 55.300 0.034 0.000 1.107 185 M CB -0.395 32.220 32.600 0.026 0.000 1.356 185 M HN 0.423 nan 8.290 nan 0.000 0.406 186 N N 0.613 119.273 118.700 -0.067 0.000 2.120 186 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 186 N C 1.529 176.942 175.510 -0.162 0.000 1.024 186 N CA 1.242 54.230 53.050 -0.103 0.000 0.852 186 N CB -0.444 37.972 38.487 -0.119 0.000 1.003 186 N HN 0.406 nan 8.380 nan 0.000 0.424 187 K N 0.904 121.153 120.400 -0.252 0.000 2.127 187 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 187 K C 1.945 178.475 176.600 -0.116 0.000 1.047 187 K CA 0.831 56.900 56.287 -0.363 0.000 0.927 187 K CB -0.225 31.810 32.500 -0.776 0.000 0.716 187 K HN 0.159 nan 8.250 nan 0.000 0.450 188 L N 0.399 121.666 121.223 0.072 0.000 2.189 188 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 188 L C 1.880 178.800 176.870 0.084 0.000 1.097 188 L CA 1.342 56.279 54.840 0.163 0.000 0.764 188 L CB -0.261 41.887 42.059 0.149 0.000 0.900 188 L HN 0.307 nan 8.230 nan 0.000 0.436 189 Q N -0.689 119.122 119.800 0.020 0.000 2.282 189 Q HA 0.124 4.463 4.340 -0.000 0.000 0.206 189 Q C 0.056 176.054 176.000 -0.003 0.000 0.878 189 Q CA -0.158 55.658 55.803 0.022 0.000 0.944 189 Q CB 0.563 29.308 28.738 0.011 0.000 1.100 189 Q HN 0.405 nan 8.270 nan 0.000 0.509 190 R N -0.048 120.421 120.500 -0.052 0.000 2.340 190 R HA 0.322 4.662 4.340 -0.000 0.000 0.300 190 R C 0.696 177.003 176.300 0.011 0.000 1.069 190 R CA -0.029 56.033 56.100 -0.064 0.000 0.984 190 R CB 0.921 31.061 30.300 -0.267 0.000 1.003 190 R HN 0.083 nan 8.270 nan 0.000 0.459 191 A N 3.450 126.300 122.820 0.051 0.000 1.825 191 A HA -0.143 4.176 4.320 -0.000 0.000 0.214 191 A C 1.202 178.828 177.584 0.069 0.000 1.206 191 A CA 1.728 53.800 52.037 0.059 0.000 0.609 191 A CB -0.826 18.208 19.000 0.057 0.000 0.851 191 A HN 0.831 nan 8.150 nan 0.000 0.445 192 N N 0.729 119.490 118.700 0.102 0.000 2.699 192 N HA 0.492 5.232 4.740 -0.000 0.000 0.232 192 N C -2.044 173.568 175.510 0.171 0.000 1.027 192 N CA -1.292 51.823 53.050 0.107 0.000 0.920 192 N CB 0.211 38.749 38.487 0.085 0.000 1.148 192 N HN 0.253 nan 8.380 nan 0.000 0.509 193 P HA 0.013 nan 4.420 nan 0.000 0.230 193 P C 0.039 177.434 177.300 0.159 0.000 1.158 193 P CA 0.721 63.860 63.100 0.065 0.000 0.769 193 P CB 0.500 32.160 31.700 -0.067 0.000 0.807 194 D N -1.023 119.453 120.400 0.127 0.000 2.234 194 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 194 D C 0.476 176.832 176.300 0.094 0.000 0.962 194 D CA 0.616 54.674 54.000 0.096 0.000 0.855 194 D CB -0.437 40.400 40.800 0.062 0.000 0.951 194 D HN 0.142 nan 8.370 nan 0.000 0.500 195 D N 0.595 121.050 120.400 0.093 0.000 2.474 195 D HA -0.069 4.571 4.640 -0.000 0.000 0.232 195 D C -1.336 174.933 176.300 -0.051 0.000 1.177 195 D CA -0.459 53.535 54.000 -0.011 0.000 0.876 195 D CB 0.602 41.344 40.800 -0.098 0.000 1.208 195 D HN 0.114 nan 8.370 nan 0.000 0.464 196 P HA -0.117 nan 4.420 nan 0.000 0.226 196 P C 0.777 178.004 177.300 -0.122 0.000 1.146 196 P CA 0.750 63.810 63.100 -0.066 0.000 0.773 196 P CB 0.139 31.807 31.700 -0.053 0.000 0.772 197 A N -1.062 121.605 122.820 -0.255 0.000 2.067 197 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 197 A C 1.258 178.601 177.584 -0.401 0.000 1.158 197 A CA 0.803 52.604 52.037 -0.393 0.000 0.661 197 A CB -1.260 17.377 19.000 -0.605 0.000 0.801 197 A HN 0.272 nan 8.150 nan 0.000 0.452 198 Y N -1.056 119.227 120.300 -0.028 0.000 2.720 198 Y HA 0.155 4.705 4.550 -0.000 0.000 0.277 198 Y C 1.032 176.912 175.900 -0.033 0.000 1.144 198 Y CA -0.751 57.325 58.100 -0.040 0.000 1.221 198 Y CB 0.346 38.771 38.460 -0.058 0.000 1.163 198 Y HN 0.165 nan 8.280 nan 0.000 0.537 199 D N 0.862 121.302 120.400 0.067 0.000 2.149 199 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 199 D C 2.070 178.397 176.300 0.044 0.000 0.972 199 D CA 1.251 55.279 54.000 0.046 0.000 0.835 199 D CB 0.243 41.053 40.800 0.017 0.000 0.966 199 D HN 0.352 nan 8.370 nan 0.000 0.476 200 E N 0.794 121.018 120.200 0.039 0.000 2.152 200 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 200 E C 1.594 178.219 176.600 0.041 0.000 0.983 200 E CA 0.866 57.286 56.400 0.034 0.000 0.818 200 E CB -0.151 29.562 29.700 0.022 0.000 0.758 200 E HN 0.160 nan 8.360 nan 0.000 0.467 201 N N 0.709 119.439 118.700 0.051 0.000 2.069 201 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 201 N C 1.609 177.138 175.510 0.031 0.000 1.031 201 N CA 1.341 54.407 53.050 0.027 0.000 0.852 201 N CB -0.180 38.310 38.487 0.006 0.000 1.018 201 N HN 0.211 nan 8.380 nan 0.000 0.423 202 K N 0.815 121.239 120.400 0.040 0.000 2.147 202 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 202 K C 2.203 178.873 176.600 0.116 0.000 1.049 202 K CA 0.625 56.957 56.287 0.076 0.000 0.936 202 K CB 0.073 32.609 32.500 0.060 0.000 0.722 202 K HN 0.124 nan 8.250 nan 0.000 0.446 203 R N 0.899 121.445 120.500 0.076 0.000 2.080 203 R HA -0.120 4.220 4.340 -0.000 0.000 0.222 203 R C 2.181 178.514 176.300 0.055 0.000 1.107 203 R CA 1.316 57.451 56.100 0.058 0.000 0.980 203 R CB -0.050 30.272 30.300 0.036 0.000 0.879 203 R HN 0.033 nan 8.270 nan 0.000 0.439 204 Q N 0.249 120.083 119.800 0.057 0.000 2.152 204 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 204 Q C 1.692 177.744 176.000 0.086 0.000 0.985 204 Q CA 1.775 57.608 55.803 0.050 0.000 0.863 204 Q CB -0.583 28.180 28.738 0.040 0.000 0.904 204 Q HN 0.349 nan 8.270 nan 0.000 0.422 205 F N 0.570 120.490 119.950 -0.050 0.000 2.126 205 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 205 F C 1.981 177.738 175.800 -0.071 0.000 1.096 205 F CA 1.747 59.708 58.000 -0.064 0.000 1.255 205 F CB -0.240 38.734 39.000 -0.044 0.000 0.997 205 F HN 0.183 nan 8.300 nan 0.000 0.479 206 Q N -0.026 119.757 119.800 -0.029 0.000 2.167 206 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 206 Q C 2.212 178.137 176.000 -0.126 0.000 0.970 206 Q CA 1.519 57.256 55.803 -0.109 0.000 0.855 206 Q CB -0.580 28.146 28.738 -0.019 0.000 0.911 206 Q HN 0.637 nan 8.270 nan 0.000 0.438 207 E N 0.937 121.086 120.200 -0.086 0.000 2.072 207 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 207 E C 1.052 177.573 176.600 -0.131 0.000 0.985 207 E CA 0.926 57.276 56.400 -0.084 0.000 0.801 207 E CB 0.226 29.897 29.700 -0.047 0.000 0.750 207 E HN 0.211 nan 8.360 nan 0.000 0.452 208 D N 0.551 120.849 120.400 -0.171 0.000 2.178 208 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 208 D C 2.037 178.124 176.300 -0.356 0.000 0.980 208 D CA 0.834 54.687 54.000 -0.246 0.000 0.842 208 D CB -0.072 40.582 40.800 -0.244 0.000 0.948 208 D HN 0.344 nan 8.370 nan 0.000 0.472 209 I N 0.775 121.098 120.570 -0.410 0.000 2.315 209 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 209 I C 2.449 178.432 176.117 -0.225 0.000 1.117 209 I CA 0.885 61.938 61.300 -0.412 0.000 1.404 209 I CB -0.062 37.687 38.000 -0.417 0.000 1.071 209 I HN -0.089 nan 8.210 nan 0.000 0.419 210 K N 1.029 121.331 120.400 -0.164 0.000 2.097 210 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 210 K C 2.030 178.578 176.600 -0.086 0.000 1.050 210 K CA 1.127 57.355 56.287 -0.098 0.000 0.938 210 K CB 0.099 32.555 32.500 -0.073 0.000 0.718 210 K HN 0.093 nan 8.250 nan 0.000 0.442 211 V N 1.651 121.498 119.914 -0.111 0.000 2.332 211 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 211 V C 2.408 178.465 176.094 -0.062 0.000 1.055 211 V CA 1.998 64.247 62.300 -0.084 0.000 1.038 211 V CB -0.441 31.317 31.823 -0.108 0.000 0.651 211 V HN 0.394 nan 8.190 nan 0.000 0.450 212 M N -0.137 119.378 119.600 -0.143 0.000 2.099 212 M HA -0.148 4.331 4.480 -0.000 0.000 0.262 212 M C 2.220 178.561 176.300 0.070 0.000 1.067 212 M CA 1.687 56.938 55.300 -0.082 0.000 1.124 212 M CB -0.656 31.780 32.600 -0.273 0.000 1.353 212 M HN 0.366 nan 8.290 nan 0.000 0.410 213 N N 0.625 119.325 118.700 0.001 0.000 2.289 213 N HA -0.153 4.586 4.740 -0.000 0.000 0.184 213 N C 1.049 176.560 175.510 0.002 0.000 1.016 213 N CA 1.279 54.333 53.050 0.007 0.000 0.872 213 N CB -0.346 38.131 38.487 -0.017 0.000 0.973 213 N HN 0.336 nan 8.380 nan 0.000 0.433 214 D N 0.862 121.265 120.400 0.004 0.000 2.178 214 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 214 D C 2.026 178.332 176.300 0.009 0.000 0.974 214 D CA 0.305 54.308 54.000 0.004 0.000 0.841 214 D CB -0.216 40.588 40.800 0.008 0.000 0.953 214 D HN 0.182 nan 8.370 nan 0.000 0.478 215 L N 0.339 121.588 121.223 0.043 0.000 2.093 215 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 215 L C 2.141 178.957 176.870 -0.090 0.000 1.085 215 L CA 0.904 55.750 54.840 0.009 0.000 0.755 215 L CB -0.038 42.073 42.059 0.087 0.000 0.904 215 L HN -0.145 nan 8.230 nan 0.000 0.435 216 V N -0.022 119.858 119.914 -0.056 0.000 2.332 216 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 216 V C 2.200 178.232 176.094 -0.104 0.000 1.055 216 V CA 1.979 64.220 62.300 -0.098 0.000 1.038 216 V CB -0.863 30.932 31.823 -0.046 0.000 0.651 216 V HN 0.490 nan 8.190 nan 0.000 0.450 217 D N 0.781 121.140 120.400 -0.068 0.000 2.104 217 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 217 D C 2.375 178.633 176.300 -0.071 0.000 0.994 217 D CA 2.228 56.194 54.000 -0.056 0.000 0.830 217 D CB -0.385 40.394 40.800 -0.034 0.000 0.959 217 D HN 0.547 nan 8.370 nan 0.000 0.452 218 K N 1.042 121.387 120.400 -0.092 0.000 2.063 218 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 218 K C 2.263 178.749 176.600 -0.190 0.000 1.048 218 K CA 1.174 57.394 56.287 -0.112 0.000 0.928 218 K CB -1.096 31.337 32.500 -0.113 0.000 0.713 218 K HN 0.225 nan 8.250 nan 0.000 0.442 219 I N 0.264 120.654 120.570 -0.299 0.000 2.286 219 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 219 I C 2.274 178.319 176.117 -0.119 0.000 1.104 219 I CA 0.660 61.774 61.300 -0.310 0.000 1.397 219 I CB -0.086 37.671 38.000 -0.405 0.000 1.072 219 I HN 0.211 nan 8.210 nan 0.000 0.417 220 I N 1.152 121.664 120.570 -0.096 0.000 2.208 220 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 220 I C 2.834 178.938 176.117 -0.022 0.000 1.097 220 I CA 1.817 63.091 61.300 -0.042 0.000 1.363 220 I CB -1.548 36.428 38.000 -0.039 0.000 1.051 220 I HN 0.193 nan 8.210 nan 0.000 0.413 221 A N 0.230 123.034 122.820 -0.026 0.000 1.933 221 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 221 A C 2.120 179.712 177.584 0.013 0.000 1.175 221 A CA 2.136 54.170 52.037 -0.005 0.000 0.628 221 A CB -0.782 18.216 19.000 -0.003 0.000 0.814 221 A HN 0.389 nan 8.150 nan 0.000 0.444 222 D N -1.401 119.015 120.400 0.027 0.000 2.144 222 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 222 D C 2.192 178.519 176.300 0.045 0.000 0.978 222 D CA 1.096 55.133 54.000 0.061 0.000 0.833 222 D CB 0.041 40.927 40.800 0.143 0.000 0.961 222 D HN 0.264 nan 8.370 nan 0.000 0.470 223 R N 0.424 120.947 120.500 0.037 0.000 2.062 223 R HA -0.065 4.274 4.340 -0.000 0.000 0.229 223 R C 2.129 178.440 176.300 0.017 0.000 1.128 223 R CA 1.389 57.508 56.100 0.031 0.000 0.960 223 R CB -0.816 29.506 30.300 0.036 0.000 0.855 223 R HN -0.093 nan 8.270 nan 0.000 0.432 224 K N -0.264 120.143 120.400 0.012 0.000 2.000 224 K HA -0.137 4.183 4.320 -0.000 0.000 0.218 224 K C 2.033 178.637 176.600 0.007 0.000 1.053 224 K CA 1.722 58.013 56.287 0.006 0.000 0.946 224 K CB -1.132 31.370 32.500 0.004 0.000 0.723 224 K HN 0.491 nan 8.250 nan 0.000 0.446 225 A N 0.439 123.264 122.820 0.010 0.000 2.121 225 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 225 A C 1.648 179.236 177.584 0.007 0.000 1.154 225 A CA 1.296 53.338 52.037 0.008 0.000 0.679 225 A CB -0.762 18.245 19.000 0.011 0.000 0.795 225 A HN 0.600 nan 8.150 nan 0.000 0.458 231 D N 2.110 122.488 120.400 -0.036 0.000 2.458 231 D HA 0.417 5.057 4.640 -0.000 0.000 0.258 231 D C -1.294 175.024 176.300 0.030 0.000 1.134 231 D CA -0.125 53.851 54.000 -0.040 0.000 0.915 231 D CB 0.247 41.026 40.800 -0.036 0.000 1.028 231 D HN 0.617 nan 8.370 nan 0.000 0.508 232 D N 1.042 121.465 120.400 0.037 0.000 2.798 232 D HA 0.037 4.677 4.640 -0.000 0.000 0.308 232 D C 0.929 177.256 176.300 0.045 0.000 1.187 232 D CA -0.727 53.300 54.000 0.044 0.000 1.033 232 D CB 0.449 41.240 40.800 -0.014 0.000 1.445 232 D HN 0.100 nan 8.370 nan 0.000 0.550 233 L N -0.362 120.755 121.223 -0.176 0.000 2.083 233 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 233 L C 2.033 178.800 176.870 -0.172 0.000 1.083 233 L CA 1.429 56.091 54.840 -0.297 0.000 0.752 233 L CB -0.909 40.749 42.059 -0.667 0.000 0.899 233 L HN 0.569 nan 8.230 nan 0.000 0.433 234 L N -1.291 119.832 121.223 -0.166 0.000 2.093 234 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 234 L C 2.338 179.213 176.870 0.008 0.000 1.085 234 L CA 2.153 56.999 54.840 0.010 0.000 0.755 234 L CB -1.073 41.065 42.059 0.132 0.000 0.904 234 L HN 0.304 nan 8.230 nan 0.000 0.435 235 T N -1.031 113.505 114.554 -0.029 0.000 2.624 235 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 235 T C 1.710 176.328 174.700 -0.137 0.000 1.041 235 T CA 2.246 64.282 62.100 -0.106 0.000 1.159 235 T CB -0.584 68.162 68.868 -0.204 0.000 0.863 235 T HN 0.518 nan 8.240 nan 0.000 0.434 236 H N 0.210 119.240 119.070 -0.067 0.000 2.428 236 H HA 0.213 4.769 4.556 -0.000 0.000 0.296 236 H C 2.258 177.565 175.328 -0.035 0.000 1.062 236 H CA 0.922 56.935 56.048 -0.058 0.000 1.350 236 H CB -0.333 29.380 29.762 -0.081 0.000 1.403 236 H HN 0.248 nan 8.280 nan 0.000 0.533 237 M N -0.189 119.460 119.600 0.082 0.000 2.213 237 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 237 M C 1.218 177.547 176.300 0.048 0.000 1.062 237 M CA 1.502 56.842 55.300 0.067 0.000 1.105 237 M CB 0.038 32.686 32.600 0.080 0.000 1.385 237 M HN 0.247 nan 8.290 nan 0.000 0.417 238 L N -1.550 119.688 121.223 0.025 0.000 2.513 238 L HA 0.043 4.383 4.340 -0.000 0.000 0.222 238 L C 1.500 178.368 176.870 -0.004 0.000 1.096 238 L CA 0.419 55.267 54.840 0.012 0.000 0.857 238 L CB -0.142 41.921 42.059 0.007 0.000 1.026 238 L HN 0.326 nan 8.230 nan 0.000 0.469 239 N N -0.686 118.002 118.700 -0.020 0.000 2.211 239 N HA 0.099 4.839 4.740 -0.000 0.000 0.216 239 N C 0.937 176.434 175.510 -0.022 0.000 1.240 239 N CA 0.179 53.209 53.050 -0.034 0.000 0.895 239 N CB 1.116 39.559 38.487 -0.073 0.000 1.102 239 N HN 0.175 nan 8.380 nan 0.000 0.498 240 G N 1.149 109.949 108.800 -0.000 0.000 2.539 240 G HA2 0.381 4.341 3.960 -0.000 0.000 0.258 240 G HA3 0.381 4.341 3.960 -0.000 0.000 0.258 240 G C -0.440 174.474 174.900 0.024 0.000 1.202 240 G CA 0.043 45.159 45.100 0.027 0.000 0.851 240 G HN -0.000 nan 8.290 nan 0.000 0.556 241 K N 0.179 120.592 120.400 0.022 0.000 2.443 241 K HA 0.188 4.508 4.320 -0.000 0.000 0.252 241 K C -1.262 175.346 176.600 0.013 0.000 0.933 241 K CA -0.794 55.503 56.287 0.016 0.000 0.792 241 K CB 2.253 34.760 32.500 0.011 0.000 1.185 241 K HN 0.525 nan 8.250 nan 0.000 0.425 242 D N 3.928 124.335 120.400 0.011 0.000 2.389 242 D HA 0.041 4.681 4.640 -0.000 0.000 0.263 242 D C -1.712 174.592 176.300 0.007 0.000 1.255 242 D CA -1.765 52.238 54.000 0.005 0.000 0.914 242 D CB 1.100 41.904 40.800 0.007 0.000 1.116 242 D HN 0.159 nan 8.370 nan 0.000 0.502 243 P HA -0.092 nan 4.420 nan 0.000 0.228 243 P C 0.730 178.036 177.300 0.011 0.000 1.151 243 P CA 0.763 63.867 63.100 0.006 0.000 0.770 243 P CB 0.334 32.036 31.700 0.004 0.000 0.786 244 E N -0.676 119.532 120.200 0.013 0.000 2.065 244 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 244 E C 1.544 178.156 176.600 0.021 0.000 0.960 244 E CA 1.376 57.787 56.400 0.019 0.000 0.824 244 E CB -0.054 29.659 29.700 0.022 0.000 0.793 244 E HN 0.169 nan 8.360 nan 0.000 0.459 245 T N -3.236 111.331 114.554 0.022 0.000 3.044 245 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 245 T C 1.473 176.185 174.700 0.020 0.000 1.081 245 T CA 0.631 62.745 62.100 0.024 0.000 1.040 245 T CB 0.612 69.497 68.868 0.029 0.000 0.962 245 T HN 0.371 nan 8.240 nan 0.000 0.506 246 G N 1.621 110.432 108.800 0.017 0.000 2.189 246 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.267 246 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.267 246 G C -0.205 174.705 174.900 0.017 0.000 0.975 246 G CA 0.401 45.510 45.100 0.015 0.000 0.644 246 G HN 0.710 nan 8.290 nan 0.000 0.537 247 E N 1.539 121.751 120.200 0.021 0.000 2.313 247 E HA 0.501 4.851 4.350 -0.000 0.000 0.272 247 E C -2.025 174.590 176.600 0.025 0.000 1.038 247 E CA -1.659 54.756 56.400 0.024 0.000 0.863 247 E CB 1.564 31.282 29.700 0.030 0.000 1.060 247 E HN 0.323 nan 8.360 nan 0.000 0.402 248 P HA 0.244 nan 4.420 nan 0.000 0.301 248 P C -0.782 176.542 177.300 0.039 0.000 1.309 248 P CA -0.630 62.487 63.100 0.029 0.000 0.782 248 P CB 0.921 32.635 31.700 0.024 0.000 1.282 249 L N 0.671 121.921 121.223 0.045 0.000 2.312 249 L HA 0.299 4.639 4.340 -0.000 0.000 0.281 249 L C 0.888 177.790 176.870 0.052 0.000 1.070 249 L CA -0.654 54.221 54.840 0.058 0.000 0.805 249 L CB 0.287 42.389 42.059 0.072 0.000 1.174 249 L HN 0.443 nan 8.230 nan 0.000 0.434 250 D N -0.061 120.373 120.400 0.057 0.000 2.398 250 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 250 D C 0.334 176.660 176.300 0.042 0.000 1.227 250 D CA -0.519 53.509 54.000 0.047 0.000 0.980 250 D CB 0.842 41.672 40.800 0.049 0.000 1.106 250 D HN 0.371 nan 8.370 nan 0.000 0.493 251 D N -0.763 119.652 120.400 0.025 0.000 2.117 251 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 251 D C 1.549 177.841 176.300 -0.013 0.000 0.982 251 D CA 1.008 55.012 54.000 0.008 0.000 0.828 251 D CB -0.115 40.684 40.800 -0.002 0.000 0.967 251 D HN 0.683 nan 8.370 nan 0.000 0.464 252 E N 0.415 120.605 120.200 -0.016 0.000 2.047 252 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 252 E C 1.941 178.495 176.600 -0.077 0.000 0.987 252 E CA 0.548 56.900 56.400 -0.080 0.000 0.799 252 E CB 0.040 29.727 29.700 -0.022 0.000 0.752 252 E HN 0.137 nan 8.360 nan 0.000 0.449 253 N N 0.683 119.431 118.700 0.081 0.000 2.166 253 N HA -0.164 4.575 4.740 -0.000 0.000 0.186 253 N C 2.023 177.631 175.510 0.162 0.000 1.019 253 N CA 0.985 54.153 53.050 0.197 0.000 0.856 253 N CB -0.085 38.514 38.487 0.186 0.000 0.993 253 N HN 0.202 nan 8.380 nan 0.000 0.426 254 I N 1.008 121.634 120.570 0.093 0.000 2.286 254 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 254 I C 2.546 178.716 176.117 0.089 0.000 1.115 254 I CA 0.916 62.276 61.300 0.099 0.000 1.392 254 I CB -0.113 37.928 38.000 0.067 0.000 1.065 254 I HN 0.110 nan 8.210 nan 0.000 0.418 255 R N -0.404 120.099 120.500 0.005 0.000 2.066 255 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 255 R C 2.352 178.691 176.300 0.065 0.000 1.131 255 R CA 1.470 57.552 56.100 -0.030 0.000 0.955 255 R CB -0.507 29.702 30.300 -0.150 0.000 0.851 255 R HN 0.246 nan 8.270 nan 0.000 0.432 256 Y N 1.409 121.776 120.300 0.112 0.000 2.241 256 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 256 Y C 2.478 178.478 175.900 0.168 0.000 1.166 256 Y CA 1.033 59.210 58.100 0.127 0.000 1.203 256 Y CB -0.323 38.202 38.460 0.109 0.000 0.977 256 Y HN 0.085 nan 8.280 nan 0.000 0.529 257 Q N -0.692 119.308 119.800 0.334 0.000 2.137 257 Q HA -0.063 4.276 4.340 -0.000 0.000 0.198 257 Q C 2.326 178.583 176.000 0.428 0.000 0.960 257 Q CA 0.753 56.788 55.803 0.387 0.000 0.847 257 Q CB -0.240 28.723 28.738 0.375 0.000 0.915 257 Q HN 0.441 nan 8.270 nan 0.000 0.448 258 I N 1.042 121.784 120.570 0.286 0.000 2.099 258 I HA -0.268 3.902 4.170 -0.000 0.000 0.239 258 I C 2.488 178.724 176.117 0.198 0.000 1.066 258 I CA 1.193 62.602 61.300 0.181 0.000 1.324 258 I CB -1.326 36.650 38.000 -0.041 0.000 1.037 258 I HN 0.112 nan 8.210 nan 0.000 0.401 259 I N 0.932 121.627 120.570 0.209 0.000 2.113 259 I HA -0.349 3.821 4.170 -0.000 0.000 0.242 259 I C 2.612 178.893 176.117 0.273 0.000 1.064 259 I CA 1.989 63.448 61.300 0.266 0.000 1.320 259 I CB -0.805 37.376 38.000 0.302 0.000 1.028 259 I HN 0.248 nan 8.210 nan 0.000 0.406 260 T N 0.402 115.101 114.554 0.243 0.000 2.665 260 T HA -0.216 4.133 4.350 -0.000 0.000 0.268 260 T C 1.646 176.368 174.700 0.036 0.000 1.035 260 T CA 1.824 63.992 62.100 0.114 0.000 1.151 260 T CB -0.419 68.498 68.868 0.081 0.000 0.862 260 T HN 0.187 nan 8.240 nan 0.000 0.438 261 F N 0.350 120.420 119.950 0.200 0.000 2.335 261 F HA 0.252 4.779 4.527 -0.001 0.000 0.296 261 F C 2.026 177.961 175.800 0.225 0.000 1.091 261 F CA 0.352 58.480 58.000 0.213 0.000 1.399 261 F CB -0.288 38.889 39.000 0.295 0.000 1.067 261 F HN 0.058 nan 8.300 nan 0.000 0.520 262 L N -0.409 121.029 121.223 0.358 0.000 2.027 262 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 262 L C 2.196 179.269 176.870 0.339 0.000 1.074 262 L CA 1.247 56.223 54.840 0.227 0.000 0.745 262 L CB -0.608 41.432 42.059 -0.031 0.000 0.898 262 L HN 0.115 nan 8.230 nan 0.000 0.433 263 I N -1.094 119.674 120.570 0.330 0.000 2.130 263 I HA -0.268 3.902 4.170 -0.000 0.000 0.232 263 I C 2.558 178.718 176.117 0.072 0.000 1.064 263 I CA 1.071 62.542 61.300 0.285 0.000 1.338 263 I CB -0.369 37.755 38.000 0.207 0.000 1.084 263 I HN 0.232 nan 8.210 nan 0.000 0.404 264 M N 1.012 120.569 119.600 -0.072 0.000 2.337 264 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 264 M C 1.978 178.238 176.300 -0.068 0.000 1.067 264 M CA 1.532 56.717 55.300 -0.192 0.000 1.074 264 M CB -1.181 31.182 32.600 -0.394 0.000 1.395 264 M HN 0.405 nan 8.290 nan 0.000 0.431 265 G N -1.515 107.323 108.800 0.064 0.000 2.848 265 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.208 265 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.208 265 G C 1.038 176.082 174.900 0.240 0.000 1.152 265 G CA 0.757 45.953 45.100 0.161 0.000 0.789 265 G HN 0.704 nan 8.290 nan 0.000 0.531 266 H N -1.457 117.681 119.070 0.113 0.000 2.998 266 H HA 0.098 4.654 4.556 -0.000 0.000 0.223 266 H C 1.782 177.172 175.328 0.103 0.000 0.906 266 H CA 0.793 56.916 56.048 0.124 0.000 1.014 266 H CB -0.060 29.765 29.762 0.105 0.000 1.389 266 H HN 0.268 nan 8.280 nan 0.000 0.467 267 E N 2.705 122.445 120.200 -0.768 0.000 2.051 267 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 267 E C 2.100 178.608 176.600 -0.154 0.000 0.991 267 E CA 3.047 59.108 56.400 -0.565 0.000 0.799 267 E CB -0.488 28.898 29.700 -0.523 0.000 0.748 267 E HN 0.541 nan 8.360 nan 0.000 0.449 268 T N -2.766 111.738 114.554 -0.084 0.000 2.915 268 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 268 T C 1.912 176.665 174.700 0.088 0.000 1.071 268 T CA 1.532 63.643 62.100 0.019 0.000 1.132 268 T CB -0.725 68.157 68.868 0.024 0.000 0.878 268 T HN 0.093 nan 8.240 nan 0.000 0.479 269 T N 1.674 116.291 114.554 0.104 0.000 2.851 269 T HA -0.025 4.325 4.350 -0.000 0.000 0.262 269 T C 2.276 177.065 174.700 0.148 0.000 1.043 269 T CA 1.211 63.407 62.100 0.160 0.000 1.140 269 T CB -0.603 68.388 68.868 0.205 0.000 0.872 269 T HN 0.485 nan 8.240 nan 0.000 0.446 270 S N 0.822 116.595 115.700 0.122 0.000 2.365 270 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 270 S C 2.366 177.019 174.600 0.089 0.000 1.039 270 S CA 1.884 60.150 58.200 0.110 0.000 1.033 270 S CB -0.930 62.329 63.200 0.099 0.000 0.887 270 S HN 0.606 nan 8.310 nan 0.000 0.447 271 G N 1.427 110.277 108.800 0.084 0.000 2.418 271 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 271 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 271 G C 1.391 176.423 174.900 0.220 0.000 1.158 271 G CA 1.070 46.227 45.100 0.094 0.000 0.771 271 G HN 0.526 nan 8.290 nan 0.000 0.545 272 L N 0.460 121.834 121.223 0.253 0.000 2.012 272 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 272 L C 2.640 179.671 176.870 0.267 0.000 1.073 272 L CA 1.514 56.534 54.840 0.300 0.000 0.748 272 L CB -0.552 41.645 42.059 0.230 0.000 0.891 272 L HN 0.208 nan 8.230 nan 0.000 0.431 273 L N -1.122 120.219 121.223 0.197 0.000 2.131 273 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 273 L C 2.454 179.422 176.870 0.163 0.000 1.092 273 L CA 1.260 56.205 54.840 0.175 0.000 0.759 273 L CB -0.469 41.681 42.059 0.151 0.000 0.903 273 L HN 0.283 nan 8.230 nan 0.000 0.435 274 S N -0.425 115.341 115.700 0.110 0.000 2.345 274 S HA -0.131 4.339 4.470 -0.000 0.000 0.220 274 S C 1.750 176.344 174.600 -0.009 0.000 1.031 274 S CA 1.234 59.464 58.200 0.049 0.000 0.996 274 S CB -0.394 62.745 63.200 -0.101 0.000 0.882 274 S HN 0.213 nan 8.310 nan 0.000 0.445 275 F N 2.222 122.194 119.950 0.036 0.000 2.091 275 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 275 F C 2.644 178.532 175.800 0.148 0.000 1.103 275 F CA 0.806 58.807 58.000 0.002 0.000 1.228 275 F CB -1.155 37.938 39.000 0.155 0.000 0.984 275 F HN 0.177 nan 8.300 nan 0.000 0.477 276 A N -0.052 123.009 122.820 0.402 0.000 1.873 276 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 276 A C 2.166 179.867 177.584 0.195 0.000 1.193 276 A CA 1.978 54.214 52.037 0.333 0.000 0.629 276 A CB -1.227 17.935 19.000 0.270 0.000 0.826 276 A HN 0.355 nan 8.150 nan 0.000 0.447 277 L N -1.731 119.587 121.223 0.160 0.000 2.056 277 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 277 L C 2.330 179.253 176.870 0.088 0.000 1.078 277 L CA 2.392 57.293 54.840 0.102 0.000 0.749 277 L CB -0.916 41.194 42.059 0.086 0.000 0.901 277 L HN 0.547 nan 8.230 nan 0.000 0.433 278 Y N -0.602 119.600 120.300 -0.163 0.000 2.102 278 Y HA -0.361 4.189 4.550 -0.000 0.000 0.280 278 Y C 2.084 177.744 175.900 -0.399 0.000 1.178 278 Y CA 2.259 59.996 58.100 -0.606 0.000 1.146 278 Y CB -0.562 37.292 38.460 -1.010 0.000 0.968 278 Y HN 0.213 nan 8.280 nan 0.000 0.504 279 F N -0.408 119.353 119.950 -0.315 0.000 2.325 279 F HA -0.110 4.417 4.527 0.001 0.000 0.299 279 F C 2.132 177.599 175.800 -0.556 0.000 1.090 279 F CA 1.018 58.636 58.000 -0.637 0.000 1.392 279 F CB -0.620 37.670 39.000 -1.183 0.000 1.053 279 F HN 0.078 nan 8.300 nan 0.000 0.521 280 L N -0.341 120.798 121.223 -0.140 0.000 2.072 280 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 280 L C 2.517 179.371 176.870 -0.026 0.000 1.079 280 L CA 1.115 55.942 54.840 -0.021 0.000 0.752 280 L CB -0.750 41.349 42.059 0.066 0.000 0.906 280 L HN 0.119 nan 8.230 nan 0.000 0.436 281 V N -3.163 116.709 119.914 -0.070 0.000 2.809 281 V HA -0.112 4.008 4.120 -0.000 0.000 0.256 281 V C 2.002 178.039 176.094 -0.095 0.000 1.080 281 V CA 1.199 63.480 62.300 -0.032 0.000 1.102 281 V CB -0.597 31.246 31.823 0.034 0.000 0.705 281 V HN 0.323 nan 8.190 nan 0.000 0.475 282 K N 1.354 121.622 120.400 -0.221 0.000 2.444 282 K HA 0.214 4.534 4.320 -0.000 0.000 0.193 282 K C 0.123 176.677 176.600 -0.077 0.000 1.024 282 K CA 0.200 56.376 56.287 -0.186 0.000 1.077 282 K CB -0.156 32.152 32.500 -0.319 0.000 0.833 282 K HN 0.611 nan 8.250 nan 0.000 0.517 283 N N 1.754 120.432 118.700 -0.036 0.000 2.790 283 N HA 0.125 4.865 4.740 -0.000 0.000 0.256 283 N C -2.361 173.183 175.510 0.056 0.000 1.409 283 N CA -1.061 52.008 53.050 0.032 0.000 0.799 283 N CB 1.630 40.194 38.487 0.128 0.000 1.170 283 N HN -0.125 nan 8.380 nan 0.000 0.507 284 P HA -0.103 nan 4.420 nan 0.000 0.222 284 P C 0.816 178.204 177.300 0.147 0.000 1.147 284 P CA 1.273 64.407 63.100 0.056 0.000 0.790 284 P CB 0.170 31.883 31.700 0.021 0.000 0.780 285 H N -1.170 117.959 119.070 0.098 0.000 2.423 285 H HA -0.025 4.531 4.556 0.000 0.000 0.297 285 H C 1.805 177.211 175.328 0.128 0.000 1.075 285 H CA 0.346 56.450 56.048 0.094 0.000 1.342 285 H CB -0.102 29.706 29.762 0.078 0.000 1.395 285 H HN -0.079 nan 8.280 nan 0.000 0.530 286 V N 0.828 120.913 119.914 0.285 0.000 2.379 286 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 286 V C 2.345 178.631 176.094 0.320 0.000 1.044 286 V CA 1.142 63.643 62.300 0.335 0.000 1.036 286 V CB -0.420 31.646 31.823 0.405 0.000 0.664 286 V HN 0.255 nan 8.190 nan 0.000 0.453 287 L N 0.632 122.004 121.223 0.247 0.000 2.012 287 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 287 L C 2.694 179.686 176.870 0.204 0.000 1.073 287 L CA 2.613 57.586 54.840 0.222 0.000 0.748 287 L CB -1.085 41.083 42.059 0.182 0.000 0.891 287 L HN 0.405 nan 8.230 nan 0.000 0.431 288 Q N -0.133 119.772 119.800 0.175 0.000 2.112 288 Q HA -0.327 4.013 4.340 -0.000 0.000 0.206 288 Q C 2.558 178.615 176.000 0.095 0.000 0.987 288 Q CA 2.434 58.315 55.803 0.130 0.000 0.858 288 Q CB -0.559 28.251 28.738 0.121 0.000 0.905 288 Q HN 0.743 nan 8.270 nan 0.000 0.420 289 K N -1.070 119.379 120.400 0.081 0.000 2.076 289 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 289 K C 2.243 178.846 176.600 0.005 0.000 1.051 289 K CA 0.998 57.260 56.287 -0.042 0.000 0.949 289 K CB -0.515 31.852 32.500 -0.221 0.000 0.726 289 K HN 0.410 nan 8.250 nan 0.000 0.443 290 A N 1.030 123.979 122.820 0.216 0.000 1.972 290 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 290 A C 2.253 179.956 177.584 0.199 0.000 1.169 290 A CA 1.732 53.966 52.037 0.329 0.000 0.635 290 A CB -0.638 18.604 19.000 0.403 0.000 0.810 290 A HN 0.467 nan 8.150 nan 0.000 0.446 291 A N -0.625 122.293 122.820 0.164 0.000 1.968 291 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 291 A C 2.038 179.669 177.584 0.078 0.000 1.169 291 A CA 1.590 53.704 52.037 0.128 0.000 0.638 291 A CB -0.377 18.703 19.000 0.133 0.000 0.812 291 A HN 0.494 nan 8.150 nan 0.000 0.446 292 E N 0.417 120.650 120.200 0.054 0.000 2.110 292 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 292 E C 1.883 178.498 176.600 0.024 0.000 0.988 292 E CA 1.598 58.012 56.400 0.023 0.000 0.804 292 E CB -0.219 29.478 29.700 -0.004 0.000 0.745 292 E HN 0.773 nan 8.360 nan 0.000 0.458 293 E N -0.136 120.088 120.200 0.040 0.000 2.031 293 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 293 E C 2.023 178.657 176.600 0.057 0.000 0.994 293 E CA 1.138 57.570 56.400 0.053 0.000 0.800 293 E CB -0.151 29.605 29.700 0.093 0.000 0.752 293 E HN 0.270 nan 8.360 nan 0.000 0.447 294 A N 1.207 124.071 122.820 0.073 0.000 1.883 294 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 294 A C 2.386 179.984 177.584 0.024 0.000 1.186 294 A CA 2.095 54.167 52.037 0.060 0.000 0.624 294 A CB -0.850 18.198 19.000 0.081 0.000 0.822 294 A HN 0.423 nan 8.150 nan 0.000 0.444 295 A N -0.475 122.354 122.820 0.014 0.000 1.969 295 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 295 A C 2.217 179.797 177.584 -0.006 0.000 1.169 295 A CA 1.719 53.749 52.037 -0.011 0.000 0.635 295 A CB -0.429 18.563 19.000 -0.014 0.000 0.810 295 A HN 0.610 nan 8.150 nan 0.000 0.445 296 R N -0.615 119.888 120.500 0.005 0.000 2.073 296 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 296 R C 1.675 177.980 176.300 0.009 0.000 1.120 296 R CA 1.752 57.855 56.100 0.006 0.000 0.967 296 R CB -0.279 30.026 30.300 0.008 0.000 0.862 296 R HN 0.245 nan 8.270 nan 0.000 0.436 297 V N 1.061 120.985 119.914 0.017 0.000 2.535 297 V HA -0.015 4.105 4.120 -0.000 0.000 0.246 297 V C 1.189 177.295 176.094 0.019 0.000 1.045 297 V CA 0.927 63.240 62.300 0.021 0.000 1.058 297 V CB -0.036 31.805 31.823 0.031 0.000 0.689 297 V HN 0.228 nan 8.190 nan 0.000 0.461 298 L N 1.829 123.061 121.223 0.016 0.000 2.466 298 L HA 0.178 4.518 4.340 -0.000 0.000 0.248 298 L C 1.193 178.064 176.870 0.002 0.000 1.240 298 L CA -0.159 54.691 54.840 0.015 0.000 1.180 298 L CB 0.619 42.690 42.059 0.019 0.000 1.413 298 L HN 0.251 nan 8.230 nan 0.000 0.406 299 V N -3.852 116.066 119.914 0.007 0.000 3.573 299 V HA 0.112 4.232 4.120 -0.000 0.000 0.270 299 V C 0.451 176.549 176.094 0.007 0.000 1.221 299 V CA 0.544 62.845 62.300 0.002 0.000 1.163 299 V CB -0.511 31.315 31.823 0.005 0.000 0.847 299 V HN 0.414 nan 8.190 nan 0.000 0.468 300 D N 0.576 120.986 120.400 0.018 0.000 2.392 300 D HA 0.444 5.084 4.640 -0.000 0.000 0.246 300 D C -1.846 174.474 176.300 0.034 0.000 1.013 300 D CA -1.869 52.146 54.000 0.026 0.000 0.993 300 D CB 1.648 42.469 40.800 0.036 0.000 1.219 300 D HN 0.001 nan 8.370 nan 0.000 0.538 301 P HA -0.025 nan 4.420 nan 0.000 0.219 301 P C 0.096 177.433 177.300 0.062 0.000 1.150 301 P CA 0.710 63.838 63.100 0.047 0.000 0.814 301 P CB 0.315 32.035 31.700 0.034 0.000 0.787 302 V N -5.310 114.640 119.914 0.059 0.000 2.876 302 V HA 0.693 4.812 4.120 -0.000 0.000 0.312 302 V C -3.018 173.129 176.094 0.089 0.000 1.085 302 V CA -2.964 59.376 62.300 0.067 0.000 0.945 302 V CB 1.638 33.492 31.823 0.051 0.000 1.017 302 V HN -0.277 nan 8.190 nan 0.000 0.428 303 P HA 0.348 nan 4.420 nan 0.000 0.275 303 P C -0.094 177.355 177.300 0.250 0.000 1.227 303 P CA 0.145 63.328 63.100 0.138 0.000 0.781 303 P CB 0.981 32.753 31.700 0.121 0.000 0.906 304 S N 1.925 117.729 115.700 0.174 0.000 2.652 304 S HA 0.168 4.638 4.470 -0.000 0.000 0.270 304 S C 0.988 175.543 174.600 -0.075 0.000 1.243 304 S CA -0.355 57.908 58.200 0.106 0.000 0.999 304 S CB 0.311 63.544 63.200 0.056 0.000 0.973 304 S HN 0.474 nan 8.310 nan 0.000 0.544 305 Y N 1.850 121.835 120.300 -0.525 0.000 2.097 305 Y HA -0.136 4.414 4.550 -0.000 0.000 0.282 305 Y C 2.925 178.769 175.900 -0.093 0.000 1.152 305 Y CA 2.606 60.415 58.100 -0.485 0.000 1.136 305 Y CB -0.824 37.366 38.460 -0.449 0.000 0.975 305 Y HN 0.673 nan 8.280 nan 0.000 0.498 306 K N 0.452 120.918 120.400 0.111 0.000 2.152 306 K HA -0.226 4.093 4.320 -0.000 0.000 0.206 306 K C 1.920 178.525 176.600 0.008 0.000 1.048 306 K CA 2.103 58.430 56.287 0.067 0.000 0.933 306 K CB -0.496 32.058 32.500 0.091 0.000 0.721 306 K HN 0.763 nan 8.250 nan 0.000 0.447 307 Q N -0.500 119.307 119.800 0.012 0.000 2.119 307 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 307 Q C 2.190 178.189 176.000 -0.002 0.000 0.972 307 Q CA 1.649 57.462 55.803 0.016 0.000 0.847 307 Q CB -0.178 28.581 28.738 0.035 0.000 0.903 307 Q HN 0.306 nan 8.270 nan 0.000 0.433 308 V N 1.358 121.255 119.914 -0.029 0.000 2.407 308 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 308 V C 1.989 178.042 176.094 -0.068 0.000 1.055 308 V CA 1.506 63.763 62.300 -0.072 0.000 1.049 308 V CB -0.397 31.320 31.823 -0.177 0.000 0.662 308 V HN 0.276 nan 8.190 nan 0.000 0.455 309 K N 0.211 120.564 120.400 -0.077 0.000 2.152 309 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 309 K C 1.964 178.565 176.600 0.002 0.000 1.048 309 K CA 1.346 57.611 56.287 -0.037 0.000 0.933 309 K CB -0.518 31.960 32.500 -0.038 0.000 0.721 309 K HN 0.583 nan 8.250 nan 0.000 0.447 310 Q N 0.253 120.057 119.800 0.008 0.000 2.472 310 Q HA 0.066 4.406 4.340 -0.000 0.000 0.208 310 Q C 0.244 176.265 176.000 0.036 0.000 0.958 310 Q CA 0.117 55.934 55.803 0.025 0.000 0.932 310 Q CB -0.004 28.750 28.738 0.026 0.000 1.007 310 Q HN 0.203 nan 8.270 nan 0.000 0.508 311 L N 1.809 123.051 121.223 0.032 0.000 2.384 311 L HA 0.058 4.397 4.340 -0.000 0.000 0.258 311 L C 1.488 178.398 176.870 0.067 0.000 1.266 311 L CA -0.126 54.746 54.840 0.053 0.000 1.162 311 L CB 0.009 42.094 42.059 0.042 0.000 1.375 311 L HN 0.046 nan 8.230 nan 0.000 0.420 312 K N 1.182 121.634 120.400 0.087 0.000 2.076 312 K HA -0.184 4.135 4.320 -0.000 0.000 0.204 312 K C 1.767 178.445 176.600 0.129 0.000 1.051 312 K CA 1.415 57.758 56.287 0.094 0.000 0.949 312 K CB 0.059 32.615 32.500 0.093 0.000 0.726 312 K HN 0.427 nan 8.250 nan 0.000 0.443 313 Y N 1.513 121.835 120.300 0.037 0.000 2.200 313 Y HA -0.174 4.376 4.550 -0.001 0.000 0.290 313 Y C 2.070 178.001 175.900 0.051 0.000 1.137 313 Y CA 0.990 59.116 58.100 0.043 0.000 1.163 313 Y CB -0.250 38.240 38.460 0.051 0.000 0.988 313 Y HN -0.219 nan 8.280 nan 0.000 0.518 314 V N -0.116 119.862 119.914 0.107 0.000 2.380 314 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 314 V C 2.555 178.636 176.094 -0.023 0.000 1.063 314 V CA 2.008 64.335 62.300 0.045 0.000 1.055 314 V CB -1.573 30.304 31.823 0.090 0.000 0.657 314 V HN 0.624 nan 8.190 nan 0.000 0.455 315 G N -1.159 107.628 108.800 -0.021 0.000 2.422 315 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 315 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 315 G C 1.620 176.436 174.900 -0.140 0.000 1.146 315 G CA 1.022 46.095 45.100 -0.046 0.000 0.769 315 G HN 0.431 nan 8.290 nan 0.000 0.547 316 M N -0.044 119.447 119.600 -0.182 0.000 2.086 316 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 316 M C 2.698 178.784 176.300 -0.357 0.000 1.067 316 M CA 0.976 56.113 55.300 -0.272 0.000 1.116 316 M CB -0.317 32.141 32.600 -0.236 0.000 1.348 316 M HN 0.105 nan 8.290 nan 0.000 0.407 317 V N 0.767 120.471 119.914 -0.350 0.000 2.252 317 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 317 V C 2.261 178.344 176.094 -0.019 0.000 1.056 317 V CA 2.002 64.206 62.300 -0.159 0.000 1.022 317 V CB -0.736 31.071 31.823 -0.027 0.000 0.641 317 V HN 0.462 nan 8.190 nan 0.000 0.445 318 L N -0.027 121.184 121.223 -0.020 0.000 2.012 318 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 318 L C 2.505 179.358 176.870 -0.028 0.000 1.073 318 L CA 1.749 56.614 54.840 0.040 0.000 0.748 318 L CB -0.861 41.234 42.059 0.060 0.000 0.891 318 L HN 0.364 nan 8.230 nan 0.000 0.431 319 N N -0.115 118.456 118.700 -0.215 0.000 2.104 319 N HA -0.236 4.503 4.740 -0.000 0.000 0.190 319 N C 1.857 177.094 175.510 -0.455 0.000 1.024 319 N CA 1.424 54.218 53.050 -0.426 0.000 0.853 319 N CB -0.193 37.645 38.487 -1.081 0.000 1.008 319 N HN 0.312 nan 8.380 nan 0.000 0.424 320 E N 0.888 120.821 120.200 -0.444 0.000 2.106 320 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 320 E C 1.764 178.296 176.600 -0.113 0.000 0.984 320 E CA 1.199 57.439 56.400 -0.267 0.000 0.806 320 E CB -0.342 29.032 29.700 -0.543 0.000 0.750 320 E HN 0.301 nan 8.360 nan 0.000 0.458 321 A N 0.496 123.384 122.820 0.113 0.000 1.908 321 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 321 A C 2.266 179.943 177.584 0.156 0.000 1.181 321 A CA 1.525 53.737 52.037 0.292 0.000 0.627 321 A CB -0.761 18.517 19.000 0.464 0.000 0.818 321 A HN 0.356 nan 8.150 nan 0.000 0.445 322 L N -1.199 120.086 121.223 0.103 0.000 2.275 322 L HA -0.110 4.229 4.340 -0.000 0.000 0.215 322 L C 2.699 179.621 176.870 0.086 0.000 1.119 322 L CA 1.232 56.114 54.840 0.069 0.000 0.790 322 L CB -0.414 41.658 42.059 0.022 0.000 0.919 322 L HN 0.473 nan 8.230 nan 0.000 0.443 323 R N 0.712 121.254 120.500 0.071 0.000 2.073 323 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 323 R C 2.276 178.520 176.300 -0.095 0.000 1.134 323 R CA 1.454 57.501 56.100 -0.089 0.000 0.952 323 R CB -0.148 29.981 30.300 -0.285 0.000 0.850 323 R HN 0.289 nan 8.270 nan 0.000 0.433 324 L N -1.272 119.822 121.223 -0.215 0.000 2.044 324 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 324 L C 0.568 177.006 176.870 -0.720 0.000 1.075 324 L CA 1.011 55.578 54.840 -0.456 0.000 0.747 324 L CB -0.078 41.762 42.059 -0.365 0.000 0.903 324 L HN 0.256 nan 8.230 nan 0.000 0.435 325 W N 0.398 121.593 121.300 -0.176 0.000 2.148 325 W HA 0.286 4.947 4.660 0.000 0.000 0.288 325 W C -2.209 174.131 176.519 -0.298 0.000 0.920 325 W CA -1.883 55.212 57.345 -0.417 0.000 1.904 325 W CB 0.368 29.144 29.460 -1.139 0.000 2.083 325 W HN -0.162 nan 8.180 nan 0.000 0.398 326 P HA -0.006 nan 4.420 nan 0.000 0.266 326 P C 1.028 178.361 177.300 0.055 0.000 1.215 326 P CA 0.678 63.790 63.100 0.020 0.000 0.763 326 P CB 1.261 32.957 31.700 -0.006 0.000 0.806 327 T N -0.172 114.420 114.554 0.063 0.000 3.088 327 T HA 0.206 4.556 4.350 -0.000 0.000 0.259 327 T C 0.867 175.614 174.700 0.078 0.000 1.122 327 T CA 0.142 62.316 62.100 0.123 0.000 1.095 327 T CB 0.030 69.001 68.868 0.173 0.000 0.930 327 T HN 0.445 nan 8.240 nan 0.000 0.508 328 A N 3.014 125.860 122.820 0.044 0.000 2.508 328 A HA 0.627 4.946 4.320 -0.000 0.000 0.336 328 A C -1.858 175.764 177.584 0.064 0.000 1.360 328 A CA -1.513 50.558 52.037 0.056 0.000 0.841 328 A CB 1.056 20.092 19.000 0.059 0.000 1.136 328 A HN 0.214 nan 8.150 nan 0.000 0.489 329 P HA 0.336 nan 4.420 nan 0.000 0.257 329 P C 0.074 177.379 177.300 0.009 0.000 1.281 329 P CA 0.711 63.835 63.100 0.039 0.000 0.826 329 P CB 0.434 32.175 31.700 0.069 0.000 1.237 330 A N 0.173 123.014 122.820 0.035 0.000 2.604 330 A HA 0.688 5.007 4.320 -0.000 0.000 0.295 330 A C -1.453 176.172 177.584 0.068 0.000 1.067 330 A CA -0.653 51.362 52.037 -0.036 0.000 0.683 330 A CB 0.909 19.872 19.000 -0.061 0.000 1.281 330 A HN 0.079 nan 8.150 nan 0.000 0.407 331 F N -0.356 119.535 119.950 -0.099 0.000 2.626 331 F HA 0.899 5.426 4.527 -0.001 0.000 0.311 331 F C -0.278 175.421 175.800 -0.169 0.000 1.088 331 F CA -0.805 57.119 58.000 -0.126 0.000 0.949 331 F CB 1.550 40.484 39.000 -0.110 0.000 1.322 331 F HN 0.612 nan 8.300 nan 0.000 0.461 332 S N 1.820 117.517 115.700 -0.005 0.000 2.566 332 S HA 0.920 5.389 4.470 -0.000 0.000 0.298 332 S C -1.332 173.244 174.600 -0.040 0.000 1.083 332 S CA -0.587 57.541 58.200 -0.119 0.000 0.978 332 S CB 1.212 64.324 63.200 -0.147 0.000 1.073 332 S HN 0.721 nan 8.310 nan 0.000 0.491 333 L N 3.383 124.565 121.223 -0.069 0.000 2.424 333 L HA 0.612 4.952 4.340 -0.000 0.000 0.258 333 L C -1.386 175.529 176.870 0.076 0.000 0.995 333 L CA -1.055 53.774 54.840 -0.018 0.000 0.821 333 L CB 2.022 44.016 42.059 -0.108 0.000 1.383 333 L HN 0.837 nan 8.230 nan 0.000 0.410 334 Y N 0.510 120.865 120.300 0.093 0.000 2.499 334 Y HA 0.890 5.440 4.550 0.000 0.000 0.347 334 Y C -0.406 175.647 175.900 0.255 0.000 0.987 334 Y CA -1.283 56.901 58.100 0.139 0.000 1.044 334 Y CB 1.674 40.205 38.460 0.118 0.000 1.245 334 Y HN 0.624 nan 8.280 nan 0.000 0.461 335 A N 4.065 127.073 122.820 0.313 0.000 2.409 335 A HA 0.292 4.611 4.320 -0.000 0.000 0.267 335 A C 0.510 178.095 177.584 0.000 0.000 1.127 335 A CA -0.633 51.456 52.037 0.085 0.000 0.795 335 A CB 0.295 19.366 19.000 0.117 0.000 1.061 335 A HN 0.999 nan 8.150 nan 0.000 0.502 336 K N 0.893 121.159 120.400 -0.223 0.000 2.211 336 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 336 K C 0.207 176.781 176.600 -0.043 0.000 1.050 336 K CA 1.116 57.351 56.287 -0.085 0.000 0.945 336 K CB 0.107 32.508 32.500 -0.165 0.000 0.732 336 K HN 0.761 nan 8.250 nan 0.000 0.451 337 E N 0.101 120.239 120.200 -0.104 0.000 2.454 337 E HA 0.140 4.490 4.350 -0.000 0.000 0.279 337 E C -1.436 175.120 176.600 -0.075 0.000 1.029 337 E CA -0.722 55.636 56.400 -0.069 0.000 0.831 337 E CB 0.949 30.602 29.700 -0.078 0.000 1.405 337 E HN -0.060 nan 8.360 nan 0.000 0.463 338 D N 1.053 121.427 120.400 -0.043 0.000 2.506 338 D HA 0.226 4.866 4.640 -0.000 0.000 0.234 338 D C 0.056 176.326 176.300 -0.050 0.000 1.143 338 D CA 1.070 55.053 54.000 -0.028 0.000 0.871 338 D CB 0.739 41.530 40.800 -0.016 0.000 1.190 338 D HN 0.244 nan 8.370 nan 0.000 0.459 339 T N -0.149 114.387 114.554 -0.029 0.000 2.718 339 T HA 0.414 4.764 4.350 -0.000 0.000 0.306 339 T C -1.679 173.040 174.700 0.032 0.000 1.485 339 T CA -0.631 61.451 62.100 -0.030 0.000 0.997 339 T CB 1.016 69.814 68.868 -0.117 0.000 1.504 339 T HN 0.008 nan 8.240 nan 0.000 0.497 340 V N 2.706 122.646 119.914 0.044 0.000 2.495 340 V HA 0.727 4.847 4.120 -0.000 0.000 0.298 340 V C -0.653 175.509 176.094 0.113 0.000 1.031 340 V CA -0.791 61.553 62.300 0.073 0.000 0.871 340 V CB 1.507 33.352 31.823 0.037 0.000 0.988 340 V HN 0.781 nan 8.190 nan 0.000 0.432 341 L N 4.224 125.542 121.223 0.158 0.000 2.313 341 L HA 0.825 5.165 4.340 -0.000 0.000 0.283 341 L C 0.947 177.919 176.870 0.170 0.000 1.013 341 L CA 1.228 56.178 54.840 0.183 0.000 0.816 341 L CB 1.246 43.423 42.059 0.197 0.000 1.236 341 L HN 0.929 nan 8.230 nan 0.000 0.419 342 G N 3.022 111.893 108.800 0.119 0.000 2.175 342 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.265 342 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.265 342 G C 1.083 175.997 174.900 0.024 0.000 0.979 342 G CA 0.623 45.776 45.100 0.088 0.000 0.663 342 G HN 2.103 nan 8.290 nan 0.000 0.533 343 G N -1.014 107.793 108.800 0.012 0.000 2.162 343 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 343 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 343 G C 0.521 175.367 174.900 -0.090 0.000 0.976 343 G CA 1.380 46.463 45.100 -0.027 0.000 0.655 343 G HN 1.227 nan 8.290 nan 0.000 0.533 344 E N -1.990 118.107 120.200 -0.171 0.000 2.633 344 E HA 0.240 4.590 4.350 -0.000 0.000 0.214 344 E C -0.545 175.768 176.600 -0.477 0.000 0.898 344 E CA -0.171 56.006 56.400 -0.371 0.000 1.422 344 E CB 0.704 30.041 29.700 -0.604 0.000 1.398 344 E HN 0.456 nan 8.360 nan 0.000 0.752 345 Y N 2.856 123.169 120.300 0.022 0.000 2.464 345 Y HA 0.326 4.876 4.550 -0.001 0.000 0.326 345 Y C -2.364 173.555 175.900 0.031 0.000 0.969 345 Y CA -3.319 54.796 58.100 0.025 0.000 1.270 345 Y CB 0.664 39.137 38.460 0.023 0.000 1.103 345 Y HN -0.104 nan 8.280 nan 0.000 0.491 346 P HA 0.127 nan 4.420 nan 0.000 0.268 346 P C -0.684 176.679 177.300 0.105 0.000 1.204 346 P CA 0.293 63.450 63.100 0.095 0.000 0.768 346 P CB 1.391 33.126 31.700 0.058 0.000 0.842 347 L N 2.031 123.309 121.223 0.092 0.000 2.370 347 L HA 0.460 4.800 4.340 -0.000 0.000 0.266 347 L C 0.591 177.497 176.870 0.059 0.000 1.002 347 L CA -0.871 54.022 54.840 0.087 0.000 0.818 347 L CB 2.254 44.392 42.059 0.130 0.000 1.325 347 L HN 0.266 nan 8.230 nan 0.000 0.418 348 E N 1.376 121.608 120.200 0.053 0.000 2.204 348 E HA 0.208 4.558 4.350 -0.000 0.000 0.276 348 E C -0.809 175.818 176.600 0.045 0.000 0.974 348 E CA -0.984 55.438 56.400 0.037 0.000 0.815 348 E CB 2.026 31.742 29.700 0.027 0.000 1.119 348 E HN 0.321 nan 8.360 nan 0.000 0.393 349 K N 1.073 121.490 120.400 0.029 0.000 2.434 349 K HA -0.198 4.122 4.320 -0.000 0.000 0.266 349 K C 0.723 177.359 176.600 0.060 0.000 1.096 349 K CA 1.402 57.713 56.287 0.041 0.000 1.182 349 K CB -0.415 32.092 32.500 0.013 0.000 0.813 349 K HN 0.836 nan 8.250 nan 0.000 0.490 350 G N 3.269 112.149 108.800 0.133 0.000 2.238 350 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 350 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 350 G C -0.402 174.574 174.900 0.127 0.000 0.996 350 G CA 0.025 45.192 45.100 0.112 0.000 0.632 350 G HN 0.717 nan 8.290 nan 0.000 0.503 351 D N 1.799 122.270 120.400 0.119 0.000 2.400 351 D HA 0.439 5.079 4.640 -0.000 0.000 0.238 351 D C 0.720 177.091 176.300 0.117 0.000 1.157 351 D CA 0.492 54.545 54.000 0.089 0.000 0.889 351 D CB 0.652 41.494 40.800 0.069 0.000 1.199 351 D HN 0.616 nan 8.370 nan 0.000 0.436 352 E N 0.383 120.613 120.200 0.049 0.000 2.222 352 E HA 0.622 4.971 4.350 -0.000 0.000 0.272 352 E C -0.395 176.147 176.600 -0.096 0.000 0.982 352 E CA -0.713 55.692 56.400 0.009 0.000 0.842 352 E CB 1.638 31.323 29.700 -0.024 0.000 1.144 352 E HN 0.225 nan 8.360 nan 0.000 0.397 353 L N 1.722 122.847 121.223 -0.162 0.000 2.371 353 L HA 0.617 4.956 4.340 -0.000 0.000 0.262 353 L C -0.943 175.704 176.870 -0.371 0.000 1.006 353 L CA -1.094 53.574 54.840 -0.286 0.000 0.818 353 L CB 1.868 43.733 42.059 -0.323 0.000 1.354 353 L HN 0.464 nan 8.230 nan 0.000 0.415 354 M N 1.945 121.248 119.600 -0.496 0.000 2.213 354 M HA 0.414 4.894 4.480 -0.000 0.000 0.286 354 M C -1.513 174.473 176.300 -0.522 0.000 1.008 354 M CA -0.286 54.674 55.300 -0.566 0.000 0.937 354 M CB 1.858 33.949 32.600 -0.849 0.000 1.600 354 M HN 0.163 nan 8.290 nan 0.000 0.450 355 V N 5.734 125.289 119.914 -0.599 0.000 2.389 355 V HA 0.245 4.365 4.120 -0.000 0.000 0.264 355 V C -0.362 175.469 176.094 -0.439 0.000 1.049 355 V CA -0.581 61.354 62.300 -0.607 0.000 0.932 355 V CB 0.657 31.839 31.823 -1.068 0.000 1.011 355 V HN 0.725 nan 8.190 nan 0.000 0.475 356 L N 7.044 128.120 121.223 -0.245 0.000 2.334 356 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 356 L C 0.979 177.746 176.870 -0.171 0.000 1.108 356 L CA 0.607 55.369 54.840 -0.131 0.000 0.875 356 L CB 0.208 42.265 42.059 -0.004 0.000 1.246 356 L HN 0.565 nan 8.230 nan 0.000 0.439 357 I N 5.149 125.593 120.570 -0.209 0.000 2.226 357 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 357 I C -0.555 175.313 176.117 -0.415 0.000 1.100 357 I CA 0.838 61.944 61.300 -0.323 0.000 1.374 357 I CB -1.171 36.667 38.000 -0.271 0.000 1.057 357 I HN 0.515 nan 8.210 nan 0.000 0.413 358 P HA -0.157 nan 4.420 nan 0.000 0.219 358 P C 1.519 178.708 177.300 -0.184 0.000 1.146 358 P CA 1.165 64.120 63.100 -0.242 0.000 0.808 358 P CB -0.032 31.555 31.700 -0.188 0.000 0.779 359 Q N -0.879 118.847 119.800 -0.124 0.000 2.096 359 Q HA -0.059 4.281 4.340 -0.000 0.000 0.197 359 Q C 2.129 178.118 176.000 -0.019 0.000 0.964 359 Q CA 0.836 56.604 55.803 -0.058 0.000 0.838 359 Q CB -1.302 27.425 28.738 -0.018 0.000 0.906 359 Q HN 0.234 nan 8.270 nan 0.000 0.444 360 L N 0.720 121.917 121.223 -0.044 0.000 2.081 360 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 360 L C 1.730 178.744 176.870 0.241 0.000 1.080 360 L CA 1.934 56.808 54.840 0.057 0.000 0.754 360 L CB -0.527 41.532 42.059 -0.001 0.000 0.893 360 L HN 0.309 nan 8.230 nan 0.000 0.433 361 H N -1.548 117.557 119.070 0.059 0.000 2.547 361 H HA 0.136 4.692 4.556 0.000 0.000 0.266 361 H C 1.062 176.247 175.328 -0.238 0.000 0.988 361 H CA 0.027 56.055 56.048 -0.033 0.000 1.147 361 H CB 0.269 29.951 29.762 -0.132 0.000 1.365 361 H HN 0.321 nan 8.280 nan 0.000 0.589 362 R N 0.522 121.038 120.500 0.026 0.000 2.546 362 R HA 0.021 4.361 4.340 -0.000 0.000 0.320 362 R C -0.340 176.032 176.300 0.120 0.000 1.021 362 R CA -0.208 55.891 56.100 -0.001 0.000 1.088 362 R CB 0.647 30.912 30.300 -0.059 0.000 1.278 362 R HN 0.116 nan 8.270 nan 0.000 0.557 363 D N 1.881 122.424 120.400 0.238 0.000 2.349 363 D HA -0.026 4.614 4.640 -0.000 0.000 0.266 363 D C 0.489 176.920 176.300 0.218 0.000 1.293 363 D CA 0.500 54.623 54.000 0.204 0.000 0.926 363 D CB 0.876 41.797 40.800 0.200 0.000 1.090 363 D HN 0.078 nan 8.370 nan 0.000 0.502 364 K N 1.315 121.791 120.400 0.127 0.000 2.148 364 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 364 K C 1.971 178.607 176.600 0.059 0.000 1.050 364 K CA 1.325 57.671 56.287 0.098 0.000 0.942 364 K CB -0.058 32.478 32.500 0.060 0.000 0.724 364 K HN 0.506 nan 8.250 nan 0.000 0.446 365 T N -0.490 114.087 114.554 0.039 0.000 2.977 365 T HA -0.060 4.290 4.350 -0.000 0.000 0.271 365 T C 1.666 176.341 174.700 -0.042 0.000 1.105 365 T CA 0.786 62.888 62.100 0.002 0.000 1.116 365 T CB -0.044 68.825 68.868 0.002 0.000 0.878 365 T HN 0.004 nan 8.240 nan 0.000 0.509 366 I N -1.846 118.686 120.570 -0.063 0.000 3.445 366 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 366 I C 1.215 177.108 176.117 -0.374 0.000 1.198 366 I CA 0.340 61.484 61.300 -0.260 0.000 1.417 366 I CB -0.394 37.381 38.000 -0.374 0.000 1.205 366 I HN 0.345 nan 8.210 nan 0.000 0.448 367 W N 1.668 122.937 121.300 -0.051 0.000 3.103 367 W HA 0.489 5.149 4.660 -0.000 0.000 0.325 367 W C 1.268 177.743 176.519 -0.074 0.000 1.170 367 W CA 0.673 57.968 57.345 -0.083 0.000 1.712 367 W CB 0.282 29.686 29.460 -0.094 0.000 1.068 367 W HN 0.181 nan 8.180 nan 0.000 0.592 368 G N 1.099 109.962 108.800 0.106 0.000 2.627 368 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.214 368 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.214 368 G C -0.132 174.805 174.900 0.062 0.000 1.331 368 G CA -0.094 45.042 45.100 0.060 0.000 0.891 368 G HN 0.023 nan 8.290 nan 0.000 0.539 369 D N 0.292 120.715 120.400 0.037 0.000 2.340 369 D HA 0.219 4.858 4.640 -0.000 0.000 0.217 369 D C 0.616 176.929 176.300 0.021 0.000 1.081 369 D CA 0.549 54.567 54.000 0.029 0.000 0.842 369 D CB 0.297 41.109 40.800 0.020 0.000 0.934 369 D HN 0.430 nan 8.370 nan 0.000 0.511 370 D N -0.165 120.246 120.400 0.019 0.000 2.772 370 D HA -0.013 4.627 4.640 -0.000 0.000 0.272 370 D C 1.942 178.232 176.300 -0.016 0.000 1.314 370 D CA -0.053 53.951 54.000 0.006 0.000 0.835 370 D CB 0.925 41.729 40.800 0.006 0.000 1.080 370 D HN -0.079 nan 8.370 nan 0.000 0.482 371 V N -1.688 118.212 119.914 -0.023 0.000 2.867 371 V HA -0.122 3.998 4.120 -0.000 0.000 0.260 371 V C 1.484 177.513 176.094 -0.109 0.000 1.099 371 V CA 1.290 63.543 62.300 -0.079 0.000 1.122 371 V CB -0.092 31.692 31.823 -0.065 0.000 0.708 371 V HN 0.131 nan 8.190 nan 0.000 0.490 372 E N 0.227 120.395 120.200 -0.054 0.000 2.478 372 E HA 0.125 4.475 4.350 -0.000 0.000 0.194 372 E C 0.569 177.174 176.600 0.008 0.000 1.045 372 E CA -0.007 56.376 56.400 -0.028 0.000 0.868 372 E CB 0.100 29.810 29.700 0.017 0.000 0.885 372 E HN 0.721 nan 8.360 nan 0.000 0.505 373 E N 0.424 120.619 120.200 -0.007 0.000 2.373 373 E HA 0.085 4.435 4.350 -0.000 0.000 0.263 373 E C -0.530 176.063 176.600 -0.011 0.000 1.073 373 E CA -0.331 56.083 56.400 0.023 0.000 0.894 373 E CB 0.690 30.399 29.700 0.014 0.000 1.008 373 E HN -0.043 nan 8.360 nan 0.000 0.420 374 F N 2.942 122.819 119.950 -0.122 0.000 2.334 374 F HA 0.235 4.762 4.527 0.001 0.000 0.365 374 F C -0.082 175.654 175.800 -0.107 0.000 1.124 374 F CA -0.430 57.439 58.000 -0.217 0.000 1.166 374 F CB 0.230 39.055 39.000 -0.292 0.000 1.355 374 F HN 0.149 nan 8.300 nan 0.000 0.532 375 R N 6.851 127.071 120.500 -0.466 0.000 2.487 375 R HA 0.237 4.577 4.340 -0.000 0.000 0.288 375 R C -2.271 173.815 176.300 -0.356 0.000 1.394 375 R CA -1.549 54.380 56.100 -0.286 0.000 1.155 375 R CB 1.008 31.230 30.300 -0.130 0.000 1.156 375 R HN 0.321 nan 8.270 nan 0.000 0.553 376 P HA -0.159 nan 4.420 nan 0.000 0.219 376 P C 0.408 177.669 177.300 -0.066 0.000 1.146 376 P CA 1.083 63.989 63.100 -0.323 0.000 0.808 376 P CB 0.427 31.846 31.700 -0.468 0.000 0.779 377 E N -0.493 119.709 120.200 0.003 0.000 2.265 377 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 377 E C 1.873 178.471 176.600 -0.003 0.000 0.996 377 E CA 0.644 57.079 56.400 0.059 0.000 0.832 377 E CB -0.609 29.138 29.700 0.079 0.000 0.756 377 E HN 0.253 nan 8.360 nan 0.000 0.491 378 R N -0.413 120.042 120.500 -0.076 0.000 2.174 378 R HA -0.185 4.155 4.340 -0.000 0.000 0.253 378 R C 0.991 177.115 176.300 -0.294 0.000 1.165 378 R CA 1.334 57.316 56.100 -0.197 0.000 0.984 378 R CB -0.418 29.684 30.300 -0.330 0.000 0.873 378 R HN 0.230 nan 8.270 nan 0.000 0.456 379 F N 0.246 120.138 119.950 -0.097 0.000 2.660 379 F HA 0.084 4.611 4.527 -0.001 0.000 0.302 379 F C 1.931 177.699 175.800 -0.053 0.000 1.103 379 F CA -0.216 57.724 58.000 -0.100 0.000 1.340 379 F CB 0.193 39.096 39.000 -0.162 0.000 1.048 379 F HN -0.040 nan 8.300 nan 0.000 0.551 380 E N 1.277 121.527 120.200 0.084 0.000 2.049 380 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 380 E C 0.674 177.306 176.600 0.054 0.000 1.007 380 E CA 1.339 57.783 56.400 0.073 0.000 0.809 380 E CB -0.083 29.647 29.700 0.051 0.000 0.749 380 E HN 0.086 nan 8.360 nan 0.000 0.450 381 N N -0.212 118.502 118.700 0.022 0.000 2.706 381 N HA 0.150 4.890 4.740 -0.000 0.000 0.240 381 N C -2.265 173.251 175.510 0.011 0.000 1.039 381 N CA -1.526 51.535 53.050 0.018 0.000 0.888 381 N CB 1.379 39.867 38.487 0.002 0.000 1.128 381 N HN 0.021 nan 8.380 nan 0.000 0.512 382 P HA -0.081 nan 4.420 nan 0.000 0.214 382 P C 0.203 177.516 177.300 0.022 0.000 1.162 382 P CA 0.966 64.102 63.100 0.060 0.000 0.879 382 P CB -0.041 31.735 31.700 0.127 0.000 0.786 383 S N -0.134 115.582 115.700 0.028 0.000 3.106 383 S HA 0.359 4.829 4.470 -0.000 0.000 0.304 383 S C 0.721 175.311 174.600 -0.016 0.000 1.118 383 S CA 0.246 58.452 58.200 0.010 0.000 1.403 383 S CB -1.439 61.771 63.200 0.018 0.000 1.555 383 S HN 0.377 nan 8.310 nan 0.000 0.584 384 A N 2.046 124.841 122.820 -0.041 0.000 2.323 384 A HA 0.259 4.579 4.320 -0.000 0.000 0.223 384 A C -0.278 177.231 177.584 -0.125 0.000 2.888 384 A CA -0.652 51.343 52.037 -0.070 0.000 1.692 384 A CB -1.039 17.926 19.000 -0.059 0.000 0.175 384 A HN 0.654 nan 8.150 nan 0.000 0.646 385 I N 1.348 121.834 120.570 -0.140 0.000 2.569 385 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 385 I C -2.284 173.723 176.117 -0.184 0.000 1.088 385 I CA -2.051 59.106 61.300 -0.237 0.000 1.047 385 I CB 2.254 40.105 38.000 -0.249 0.000 1.237 385 I HN 0.126 nan 8.210 nan 0.000 0.421 386 P HA 0.066 nan 4.420 nan 0.000 0.270 386 P C -0.843 176.410 177.300 -0.079 0.000 1.223 386 P CA -0.452 62.566 63.100 -0.137 0.000 0.785 386 P CB 0.477 32.088 31.700 -0.147 0.000 0.923 387 Q N 1.080 120.836 119.800 -0.073 0.000 2.286 387 Q HA 0.013 4.353 4.340 -0.000 0.000 0.267 387 Q C -0.253 175.699 176.000 -0.081 0.000 1.028 387 Q CA 0.218 55.942 55.803 -0.132 0.000 0.901 387 Q CB -0.224 28.393 28.738 -0.201 0.000 1.183 387 Q HN 0.583 nan 8.270 nan 0.000 0.392 388 H N 0.562 119.691 119.070 0.098 0.000 3.151 388 H HA -0.226 4.330 4.556 0.001 0.000 0.230 388 H C 0.409 175.828 175.328 0.151 0.000 1.186 388 H CA 0.412 56.532 56.048 0.120 0.000 1.124 388 H CB -1.319 28.494 29.762 0.085 0.000 1.208 388 H HN 0.659 nan 8.280 nan 0.000 0.318 389 A N 0.006 122.970 122.820 0.240 0.000 2.044 389 A HA 0.262 4.582 4.320 -0.000 0.000 0.213 389 A C 0.383 178.316 177.584 0.583 0.000 1.169 389 A CA 0.582 52.789 52.037 0.283 0.000 0.724 389 A CB 0.401 19.397 19.000 -0.006 0.000 0.840 389 A HN 0.235 nan 8.150 nan 0.000 0.463 390 F N 0.884 121.046 119.950 0.353 0.000 2.434 390 F HA 0.513 5.040 4.527 0.001 0.000 0.355 390 F C -0.146 175.877 175.800 0.371 0.000 1.115 390 F CA -1.059 57.172 58.000 0.386 0.000 1.010 390 F CB 1.256 40.470 39.000 0.357 0.000 1.234 390 F HN -0.083 nan 8.300 nan 0.000 0.439 391 K N 7.073 127.579 120.400 0.177 0.000 3.239 391 K HA 0.213 4.533 4.320 -0.000 0.000 0.204 391 K C -2.062 174.487 176.600 -0.085 0.000 1.126 391 K CA -1.160 55.162 56.287 0.058 0.000 0.948 391 K CB 0.695 33.329 32.500 0.223 0.000 0.818 391 K HN 0.317 nan 8.250 nan 0.000 0.480 392 P HA -0.091 nan 4.420 nan 0.000 0.226 392 P C 0.154 177.125 177.300 -0.549 0.000 1.153 392 P CA 0.865 63.686 63.100 -0.465 0.000 0.777 392 P CB 0.063 31.308 31.700 -0.757 0.000 0.794 393 F N -0.308 119.589 119.950 -0.087 0.000 2.708 393 F HA 0.488 5.015 4.527 -0.001 0.000 0.300 393 F C 1.666 177.382 175.800 -0.141 0.000 1.118 393 F CA 0.220 58.177 58.000 -0.071 0.000 1.307 393 F CB -0.026 38.949 39.000 -0.043 0.000 0.986 393 F HN 0.032 nan 8.300 nan 0.000 0.522 394 G N 1.470 110.187 108.800 -0.138 0.000 2.584 394 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.229 394 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.229 394 G C -1.049 173.626 174.900 -0.374 0.000 1.320 394 G CA -0.469 44.306 45.100 -0.543 0.000 0.891 394 G HN 0.471 nan 8.290 nan 0.000 0.573 395 N N -0.257 118.196 118.700 -0.411 0.000 2.287 395 N HA 0.671 5.410 4.740 -0.000 0.000 0.289 395 N C 0.727 176.179 175.510 -0.098 0.000 1.066 395 N CA 1.638 54.586 53.050 -0.169 0.000 0.841 395 N CB 1.528 39.933 38.487 -0.137 0.000 1.599 395 N HN 2.383 nan 8.380 nan 0.000 0.476 396 G N 2.156 110.950 108.800 -0.009 0.000 2.611 396 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.301 396 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.301 396 G C 0.698 175.599 174.900 0.001 0.000 1.233 396 G CA 0.893 45.997 45.100 0.007 0.000 0.993 396 G HN 0.823 nan 8.290 nan 0.000 0.553 397 Q N -0.176 119.619 119.800 -0.008 0.000 2.311 397 Q HA 0.106 4.446 4.340 -0.000 0.000 0.203 397 Q C 1.800 177.807 176.000 0.011 0.000 0.954 397 Q CA 1.224 57.044 55.803 0.027 0.000 0.885 397 Q CB 0.090 28.868 28.738 0.066 0.000 0.963 397 Q HN 0.457 nan 8.270 nan 0.000 0.471 398 R N 1.055 121.490 120.500 -0.108 0.000 2.555 398 R HA 0.402 4.742 4.340 -0.000 0.000 0.272 398 R C 0.093 176.330 176.300 -0.105 0.000 1.089 398 R CA 0.349 56.364 56.100 -0.141 0.000 1.126 398 R CB -0.170 29.956 30.300 -0.291 0.000 1.250 398 R HN 0.315 nan 8.270 nan 0.000 0.551 399 A N 0.421 123.209 122.820 -0.053 0.000 2.310 399 A HA 0.079 4.399 4.320 -0.000 0.000 0.260 399 A C 0.342 177.932 177.584 0.011 0.000 1.112 399 A CA -0.400 51.612 52.037 -0.041 0.000 0.804 399 A CB 0.335 19.331 19.000 -0.007 0.000 1.081 399 A HN 0.471 nan 8.150 nan 0.000 0.499 400 C N 0.817 120.138 119.300 0.035 0.000 2.634 400 C HA 0.169 4.629 4.460 -0.000 0.000 0.418 400 C C 1.741 176.703 174.990 -0.047 0.000 1.373 400 C CA 0.216 59.258 59.018 0.040 0.000 1.756 400 C CB -1.510 26.308 27.740 0.130 0.000 2.589 400 C HN 0.740 nan 8.230 nan 0.000 0.602 401 I N 3.964 124.479 120.570 -0.092 0.000 3.059 401 I HA 0.140 4.310 4.170 -0.000 0.000 0.270 401 I C 1.907 177.711 176.117 -0.521 0.000 1.238 401 I CA 1.281 62.433 61.300 -0.245 0.000 1.478 401 I CB -0.038 37.843 38.000 -0.198 0.000 1.097 401 I HN 0.915 nan 8.210 nan 0.000 0.455 402 G N -0.163 108.436 108.800 -0.336 0.000 3.337 402 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.246 402 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.246 402 G C 1.166 176.048 174.900 -0.029 0.000 1.131 402 G CA -0.192 44.779 45.100 -0.215 0.000 0.773 402 G HN 0.370 nan 8.290 nan 0.000 0.544 403 Q N 0.025 119.705 119.800 -0.200 0.000 2.062 403 Q HA -0.278 4.062 4.340 -0.000 0.000 0.209 403 Q C 2.363 178.261 176.000 -0.170 0.000 0.996 403 Q CA 2.117 57.651 55.803 -0.448 0.000 0.859 403 Q CB 0.038 28.304 28.738 -0.787 0.000 0.920 403 Q HN 0.468 nan 8.270 nan 0.000 0.415 404 Q N -0.490 119.301 119.800 -0.015 0.000 2.123 404 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 404 Q C 1.634 177.775 176.000 0.235 0.000 0.966 404 Q CA 1.387 57.253 55.803 0.105 0.000 0.845 404 Q CB -0.346 28.465 28.738 0.122 0.000 0.907 404 Q HN 0.399 nan 8.270 nan 0.000 0.439 405 F N 1.044 121.114 119.950 0.200 0.000 2.027 405 F HA -0.341 4.186 4.527 -0.000 0.000 0.297 405 F C 2.118 178.049 175.800 0.219 0.000 1.129 405 F CA 1.823 59.980 58.000 0.260 0.000 1.195 405 F CB -0.671 38.526 39.000 0.328 0.000 0.960 405 F HN 0.099 nan 8.300 nan 0.000 0.485 406 A N 0.296 123.383 122.820 0.444 0.000 1.892 406 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 406 A C 2.283 179.989 177.584 0.204 0.000 1.188 406 A CA 2.151 54.382 52.037 0.324 0.000 0.631 406 A CB -1.272 17.928 19.000 0.332 0.000 0.822 406 A HN 0.538 nan 8.150 nan 0.000 0.447 407 L N -2.231 119.102 121.223 0.183 0.000 2.179 407 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 407 L C 2.554 179.488 176.870 0.107 0.000 1.096 407 L CA 1.378 56.309 54.840 0.151 0.000 0.779 407 L CB -0.555 41.590 42.059 0.142 0.000 0.922 407 L HN 0.602 nan 8.230 nan 0.000 0.443 408 H N 0.274 119.355 119.070 0.017 0.000 2.326 408 H HA -0.202 4.354 4.556 -0.001 0.000 0.301 408 H C 2.237 177.542 175.328 -0.038 0.000 1.081 408 H CA 2.025 58.057 56.048 -0.026 0.000 1.334 408 H CB 0.248 29.988 29.762 -0.036 0.000 1.385 408 H HN 0.261 nan 8.280 nan 0.000 0.504 409 E N -0.184 119.988 120.200 -0.046 0.000 2.049 409 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 409 E C 2.286 178.872 176.600 -0.024 0.000 1.007 409 E CA 1.237 57.596 56.400 -0.069 0.000 0.809 409 E CB -0.284 29.390 29.700 -0.044 0.000 0.749 409 E HN 0.571 nan 8.360 nan 0.000 0.450 410 A N 0.130 122.970 122.820 0.034 0.000 1.877 410 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 410 A C 2.409 180.012 177.584 0.032 0.000 1.186 410 A CA 2.150 54.224 52.037 0.062 0.000 0.620 410 A CB -1.020 18.047 19.000 0.112 0.000 0.822 410 A HN 0.387 nan 8.150 nan 0.000 0.443 411 T N 0.290 114.841 114.554 -0.006 0.000 2.708 411 T HA -0.165 4.184 4.350 -0.000 0.000 0.266 411 T C 1.848 176.521 174.700 -0.045 0.000 1.037 411 T CA 1.523 63.610 62.100 -0.022 0.000 1.146 411 T CB -0.482 68.356 68.868 -0.051 0.000 0.865 411 T HN 0.335 nan 8.240 nan 0.000 0.435 412 L N 1.542 122.691 121.223 -0.124 0.000 1.990 412 L HA -0.102 4.238 4.340 -0.000 0.000 0.213 412 L C 2.450 179.309 176.870 -0.018 0.000 1.072 412 L CA 1.735 56.516 54.840 -0.097 0.000 0.755 412 L CB -0.814 41.144 42.059 -0.168 0.000 0.889 412 L HN 0.108 nan 8.230 nan 0.000 0.432 413 V N -0.691 119.221 119.914 -0.005 0.000 2.427 413 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 413 V C 2.459 178.604 176.094 0.085 0.000 1.051 413 V CA 1.540 63.859 62.300 0.031 0.000 1.048 413 V CB -0.738 31.104 31.823 0.032 0.000 0.666 413 V HN 0.483 nan 8.190 nan 0.000 0.456 414 L N 1.483 122.762 121.223 0.093 0.000 2.093 414 L HA 0.036 4.375 4.340 -0.000 0.000 0.208 414 L C 2.341 179.306 176.870 0.159 0.000 1.085 414 L CA 2.249 57.170 54.840 0.135 0.000 0.755 414 L CB -1.338 40.795 42.059 0.124 0.000 0.904 414 L HN 0.277 nan 8.230 nan 0.000 0.435 415 G N -0.910 107.962 108.800 0.120 0.000 2.402 415 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.216 415 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.216 415 G C 1.543 176.530 174.900 0.145 0.000 1.162 415 G CA 0.967 46.139 45.100 0.121 0.000 0.777 415 G HN 0.395 nan 8.290 nan 0.000 0.539 416 M N -0.260 119.430 119.600 0.150 0.000 2.175 416 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 416 M C 2.685 179.187 176.300 0.335 0.000 1.063 416 M CA 1.175 56.606 55.300 0.219 0.000 1.119 416 M CB -0.307 32.392 32.600 0.165 0.000 1.377 416 M HN 0.197 nan 8.290 nan 0.000 0.415 417 M N 0.112 119.921 119.600 0.347 0.000 2.086 417 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 417 M C 2.036 178.705 176.300 0.614 0.000 1.067 417 M CA 1.693 57.339 55.300 0.577 0.000 1.116 417 M CB -0.416 32.513 32.600 0.548 0.000 1.348 417 M HN 0.253 nan 8.290 nan 0.000 0.407 418 L N -0.510 120.967 121.223 0.423 0.000 2.156 418 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 418 L C 2.499 179.490 176.870 0.201 0.000 1.095 418 L CA 0.978 56.031 54.840 0.354 0.000 0.770 418 L CB -0.661 41.560 42.059 0.269 0.000 0.914 418 L HN 0.303 nan 8.230 nan 0.000 0.439 419 K N -0.379 120.089 120.400 0.113 0.000 2.002 419 K HA -0.191 4.128 4.320 -0.000 0.000 0.209 419 K C 2.085 178.558 176.600 -0.212 0.000 1.048 419 K CA 1.388 57.628 56.287 -0.078 0.000 0.930 419 K CB -0.035 32.350 32.500 -0.191 0.000 0.714 419 K HN 0.371 nan 8.250 nan 0.000 0.438 420 H N -1.567 117.451 119.070 -0.085 0.000 2.551 420 H HA 0.100 4.656 4.556 0.000 0.000 0.266 420 H C -0.241 174.630 175.328 -0.762 0.000 0.964 420 H CA 0.596 56.386 56.048 -0.429 0.000 1.180 420 H CB 0.300 29.701 29.762 -0.601 0.000 1.408 420 H HN 0.031 nan 8.280 nan 0.000 0.563 421 F N 0.001 119.958 119.950 0.011 0.000 2.613 421 F HA 0.281 4.808 4.527 -0.000 0.000 0.310 421 F C -0.175 175.432 175.800 -0.322 0.000 1.085 421 F CA -1.191 56.672 58.000 -0.228 0.000 0.945 421 F CB 1.685 40.381 39.000 -0.507 0.000 1.298 421 F HN -0.251 nan 8.300 nan 0.000 0.455 422 D N 1.201 121.524 120.400 -0.128 0.000 2.163 422 D HA 0.434 5.074 4.640 -0.000 0.000 0.248 422 D C -1.082 175.065 176.300 -0.256 0.000 1.035 422 D CA 0.005 53.946 54.000 -0.098 0.000 0.872 422 D CB 1.747 42.541 40.800 -0.009 0.000 1.183 422 D HN 0.149 nan 8.370 nan 0.000 0.445 423 F N 0.632 120.631 119.950 0.083 0.000 2.492 423 F HA 0.307 4.834 4.527 -0.001 0.000 0.327 423 F C 0.778 176.590 175.800 0.020 0.000 1.079 423 F CA -0.760 57.254 58.000 0.023 0.000 0.967 423 F CB 1.826 40.837 39.000 0.019 0.000 1.169 423 F HN 0.074 nan 8.300 nan 0.000 0.472 424 E N 1.439 121.746 120.200 0.179 0.000 2.224 424 E HA 0.106 4.456 4.350 -0.000 0.000 0.265 424 E C -1.551 175.144 176.600 0.157 0.000 0.878 424 E CA -0.665 55.812 56.400 0.128 0.000 0.759 424 E CB 1.395 31.139 29.700 0.073 0.000 1.164 424 E HN 0.523 nan 8.360 nan 0.000 0.414 425 D N 3.182 123.663 120.400 0.135 0.000 2.608 425 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 425 D C 1.030 177.387 176.300 0.095 0.000 1.123 425 D CA 0.109 54.182 54.000 0.121 0.000 1.030 425 D CB -0.195 40.662 40.800 0.095 0.000 1.093 425 D HN 0.608 nan 8.370 nan 0.000 0.497 426 H N -0.704 118.370 119.070 0.007 0.000 2.462 426 H HA -0.051 4.505 4.556 -0.000 0.000 0.292 426 H C 1.432 176.758 175.328 -0.003 0.000 1.049 426 H CA 1.443 57.487 56.048 -0.007 0.000 1.334 426 H CB 0.006 29.750 29.762 -0.030 0.000 1.404 426 H HN 0.184 nan 8.280 nan 0.000 0.544 427 T N -2.608 111.683 114.554 -0.438 0.000 3.145 427 T HA 0.050 4.400 4.350 -0.000 0.000 0.255 427 T C 0.485 175.140 174.700 -0.075 0.000 1.039 427 T CA -0.011 61.938 62.100 -0.252 0.000 0.928 427 T CB -0.776 67.903 68.868 -0.316 0.000 1.029 427 T HN 0.499 nan 8.240 nan 0.000 0.554 428 N N 1.254 119.938 118.700 -0.026 0.000 2.688 428 N HA -0.238 4.502 4.740 -0.000 0.000 0.258 428 N C -0.592 174.945 175.510 0.045 0.000 1.016 428 N CA 0.193 53.252 53.050 0.015 0.000 0.747 428 N CB -2.184 36.300 38.487 -0.005 0.000 0.895 428 N HN 0.785 nan 8.380 nan 0.000 0.543 429 Y N 0.725 121.018 120.300 -0.011 0.000 2.620 429 Y HA 0.133 4.683 4.550 -0.000 0.000 0.330 429 Y C 0.715 176.635 175.900 0.034 0.000 1.186 429 Y CA 0.207 58.321 58.100 0.024 0.000 1.467 429 Y CB 0.497 39.038 38.460 0.136 0.000 1.262 429 Y HN 0.262 nan 8.280 nan 0.000 0.550 430 E N 6.430 126.205 120.200 -0.709 0.000 2.146 430 E HA 0.177 4.527 4.350 -0.000 0.000 0.282 430 E C -1.252 174.723 176.600 -1.041 0.000 0.989 430 E CA -1.111 54.904 56.400 -0.642 0.000 0.799 430 E CB 0.924 30.413 29.700 -0.352 0.000 1.088 430 E HN 0.698 nan 8.360 nan 0.000 0.397 431 L N 4.643 125.491 121.223 -0.625 0.000 2.513 431 L HA 0.056 4.395 4.340 -0.000 0.000 0.272 431 L C -0.651 175.987 176.870 -0.387 0.000 1.187 431 L CA 0.940 55.461 54.840 -0.533 0.000 0.895 431 L CB 0.463 42.257 42.059 -0.441 0.000 1.147 431 L HN 0.433 nan 8.230 nan 0.000 0.483 432 D N 5.141 125.368 120.400 -0.288 0.000 2.479 432 D HA 0.302 4.942 4.640 -0.000 0.000 0.246 432 D C -0.968 175.220 176.300 -0.186 0.000 1.336 432 D CA -0.203 53.680 54.000 -0.194 0.000 0.967 432 D CB 0.601 41.326 40.800 -0.126 0.000 1.275 432 D HN 0.443 nan 8.370 nan 0.000 0.577 433 I N 3.502 123.935 120.570 -0.230 0.000 2.297 433 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 433 I C 0.619 176.643 176.117 -0.155 0.000 1.033 433 I CA -0.695 60.459 61.300 -0.243 0.000 1.253 433 I CB 1.046 38.817 38.000 -0.382 0.000 1.396 433 I HN 0.158 nan 8.210 nan 0.000 0.476 434 K N 7.045 127.373 120.400 -0.121 0.000 2.174 434 K HA 0.328 4.648 4.320 -0.000 0.000 0.275 434 K C -0.556 176.013 176.600 -0.051 0.000 1.015 434 K CA -0.412 55.829 56.287 -0.076 0.000 0.933 434 K CB 0.925 33.388 32.500 -0.063 0.000 1.025 434 K HN 0.532 nan 8.250 nan 0.000 0.463 435 E N 2.599 122.779 120.200 -0.033 0.000 2.165 435 E HA 0.138 4.488 4.350 -0.000 0.000 0.266 435 E C -0.844 175.755 176.600 -0.001 0.000 0.889 435 E CA -0.625 55.768 56.400 -0.011 0.000 0.756 435 E CB 1.789 31.483 29.700 -0.009 0.000 1.131 435 E HN 0.682 nan 8.360 nan 0.000 0.411 436 T N 0.896 115.457 114.554 0.012 0.000 3.584 436 T HA 0.346 4.696 4.350 -0.000 0.000 0.259 436 T C 0.816 175.539 174.700 0.038 0.000 1.009 436 T CA -0.346 61.767 62.100 0.023 0.000 1.103 436 T CB -0.411 68.469 68.868 0.020 0.000 1.099 436 T HN 0.614 nan 8.240 nan 0.000 0.539 437 L N -0.912 120.335 121.223 0.040 0.000 3.588 437 L HA -0.253 4.087 4.340 -0.000 0.000 0.094 437 L C 1.378 178.276 176.870 0.047 0.000 4.360 437 L CA 1.672 56.542 54.840 0.050 0.000 0.640 437 L CB -2.579 39.520 42.059 0.066 0.000 3.512 437 L HN 0.731 nan 8.230 nan 0.000 0.900 438 T N 1.229 115.807 114.554 0.040 0.000 2.734 438 T HA 0.492 4.842 4.350 -0.000 0.000 0.314 438 T C -0.142 174.589 174.700 0.051 0.000 1.057 438 T CA -0.467 61.658 62.100 0.042 0.000 1.047 438 T CB 0.788 69.666 68.868 0.017 0.000 0.991 438 T HN 0.271 nan 8.240 nan 0.000 0.540 439 L N 0.840 122.116 121.223 0.089 0.000 2.346 439 L HA 0.735 5.074 4.340 -0.000 0.000 0.274 439 L C 0.169 177.121 176.870 0.137 0.000 1.007 439 L CA -0.973 53.940 54.840 0.121 0.000 0.818 439 L CB 1.905 44.081 42.059 0.195 0.000 1.284 439 L HN 0.764 nan 8.230 nan 0.000 0.424 440 K N 2.630 123.026 120.400 -0.006 0.000 2.572 440 K HA 0.393 4.712 4.320 -0.000 0.000 0.263 440 K C -2.853 173.520 176.600 -0.380 0.000 0.932 440 K CA -1.418 54.721 56.287 -0.247 0.000 0.838 440 K CB 3.094 35.506 32.500 -0.145 0.000 1.366 440 K HN 0.181 nan 8.250 nan 0.000 0.425 441 P HA 0.095 nan 4.420 nan 0.000 0.282 441 P C -1.176 175.995 177.300 -0.215 0.000 1.274 441 P CA -0.080 62.738 63.100 -0.470 0.000 0.770 441 P CB 0.871 32.152 31.700 -0.699 0.000 0.867 442 E N 2.351 122.491 120.200 -0.100 0.000 2.283 442 E HA 0.376 4.726 4.350 -0.000 0.000 0.278 442 E C 0.965 177.598 176.600 0.055 0.000 1.027 442 E CA -0.234 56.146 56.400 -0.033 0.000 0.843 442 E CB 0.001 29.683 29.700 -0.030 0.000 1.062 442 E HN 0.723 nan 8.360 nan 0.000 0.401 443 G N 3.889 112.699 108.800 0.017 0.000 2.168 443 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 443 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 443 G C -0.092 174.748 174.900 -0.100 0.000 0.977 443 G CA 0.232 45.350 45.100 0.029 0.000 0.659 443 G HN 0.527 nan 8.290 nan 0.000 0.533 444 F N 1.959 121.590 119.950 -0.532 0.000 2.543 444 F HA 0.498 5.024 4.527 -0.000 0.000 0.375 444 F C 0.559 176.080 175.800 -0.465 0.000 1.075 444 F CA -0.750 56.679 58.000 -0.951 0.000 1.225 444 F CB 0.870 39.374 39.000 -0.826 0.000 1.099 444 F HN 0.659 nan 8.300 nan 0.000 0.561 445 V N 6.248 125.802 119.914 -0.600 0.000 2.925 445 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 445 V C -1.048 174.798 176.094 -0.413 0.000 1.104 445 V CA -0.436 61.599 62.300 -0.443 0.000 0.954 445 V CB 1.043 32.741 31.823 -0.209 0.000 1.022 445 V HN 1.005 nan 8.190 nan 0.000 0.427 446 V N 0.599 120.350 119.914 -0.271 0.000 3.182 446 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 446 V C -0.829 175.213 176.094 -0.086 0.000 1.240 446 V CA -1.012 61.231 62.300 -0.094 0.000 1.063 446 V CB 2.210 33.885 31.823 -0.246 0.000 1.076 446 V HN 1.070 nan 8.190 nan 0.000 0.446 447 K N 0.787 121.132 120.400 -0.091 0.000 2.270 447 K HA 0.869 5.189 4.320 -0.000 0.000 0.255 447 K C -0.856 175.636 176.600 -0.181 0.000 0.936 447 K CA -0.339 55.809 56.287 -0.232 0.000 0.809 447 K CB 2.082 34.392 32.500 -0.315 0.000 1.131 447 K HN 1.220 nan 8.250 nan 0.000 0.427 448 A N 3.458 126.104 122.820 -0.289 0.000 2.332 448 A HA 0.331 4.651 4.320 -0.000 0.000 0.300 448 A C -0.963 176.511 177.584 -0.183 0.000 1.153 448 A CA -0.658 51.155 52.037 -0.373 0.000 0.764 448 A CB 0.727 19.296 19.000 -0.720 0.000 1.174 448 A HN 0.611 nan 8.150 nan 0.000 0.467 449 K N 1.812 122.159 120.400 -0.089 0.000 2.227 449 K HA 0.366 4.686 4.320 -0.000 0.000 0.280 449 K C 0.062 176.737 176.600 0.125 0.000 1.041 449 K CA -0.084 56.215 56.287 0.020 0.000 0.905 449 K CB 0.995 33.488 32.500 -0.012 0.000 1.068 449 K HN 0.671 nan 8.250 nan 0.000 0.470 450 S N 3.052 118.842 115.700 0.150 0.000 2.528 450 S HA 0.108 4.578 4.470 -0.000 0.000 0.277 450 S C 0.628 175.195 174.600 -0.055 0.000 1.297 450 S CA -0.249 57.975 58.200 0.041 0.000 1.052 450 S CB 0.536 63.758 63.200 0.037 0.000 0.917 450 S HN 0.561 nan 8.310 nan 0.000 0.492 451 K N 2.803 123.122 120.400 -0.135 0.000 2.505 451 K HA 0.081 4.401 4.320 -0.000 0.000 0.192 451 K C -0.170 176.381 176.600 -0.082 0.000 1.025 451 K CA -0.086 56.143 56.287 -0.097 0.000 1.086 451 K CB -0.024 32.407 32.500 -0.114 0.000 0.840 451 K HN 0.545 nan 8.250 nan 0.000 0.514 452 K N 0.729 121.082 120.400 -0.078 0.000 3.257 452 K HA -0.186 4.134 4.320 -0.000 0.000 0.270 452 K C -0.640 175.941 176.600 -0.033 0.000 0.984 452 K CA 0.861 57.121 56.287 -0.046 0.000 0.739 452 K CB -1.867 30.615 32.500 -0.030 0.000 1.351 452 K HN 0.334 nan 8.250 nan 0.000 0.463 453 I N 1.453 122.014 120.570 -0.014 0.000 2.410 453 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 453 I C -1.945 174.219 176.117 0.080 0.000 1.009 453 I CA -2.271 59.031 61.300 0.003 0.000 1.111 453 I CB 1.858 39.814 38.000 -0.073 0.000 1.262 453 I HN -0.092 nan 8.210 nan 0.000 0.443 454 P HA 0.184 nan 4.420 nan 0.000 0.271 454 P C -0.640 176.698 177.300 0.064 0.000 1.218 454 P CA -0.380 62.740 63.100 0.033 0.000 0.780 454 P CB 0.576 32.283 31.700 0.011 0.000 0.901 455 L N 0.990 122.218 121.223 0.007 0.000 2.488 455 L HA 0.625 4.965 4.340 -0.000 0.000 0.249 455 L C 1.261 178.131 176.870 0.000 0.000 1.151 455 L CA 0.075 54.910 54.840 -0.008 0.000 0.806 455 L CB 0.233 42.242 42.059 -0.083 0.000 1.261 455 L HN 0.552 nan 8.230 nan 0.000 0.484 456 G N -1.406 107.395 108.800 0.001 0.000 3.175 456 G HA2 0.663 4.623 3.960 -0.000 0.000 0.255 456 G HA3 0.663 4.623 3.960 -0.000 0.000 0.255 456 G C -0.583 174.316 174.900 -0.002 0.000 1.352 456 G CA -0.116 44.987 45.100 0.005 0.000 1.037 456 G HN 0.774 nan 8.290 nan 0.000 0.556 457 G N 0.000 108.802 108.800 0.004 0.000 5.446 457 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 457 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 457 G CA 0.000 45.102 45.100 0.003 0.000 0.502 457 G HN 0.000 nan 8.290 nan 0.000 0.925