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 1jpz_1_B DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPLGGI 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 0.000 174.646 174.700 -0.089 0.000 1.109 1 T CA 0.000 62.065 62.100 -0.059 0.000 1.349 1 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 2 I N 2.907 123.433 120.570 -0.073 0.000 3.015 2 I HA 0.106 4.274 4.170 -0.003 0.000 0.309 2 I C 0.773 176.835 176.117 -0.092 0.000 1.229 2 I CA 0.735 61.986 61.300 -0.082 0.000 1.430 2 I CB -0.650 37.334 38.000 -0.028 0.000 1.347 2 I HN 0.560 nan 8.210 nan 0.000 0.544 3 K N 5.854 126.148 120.400 -0.177 0.000 2.138 3 K HA 0.251 4.569 4.320 -0.003 0.000 0.263 3 K C -0.033 176.615 176.600 0.079 0.000 0.965 3 K CA -0.671 55.548 56.287 -0.112 0.000 0.868 3 K CB 1.235 33.565 32.500 -0.282 0.000 1.083 3 K HN 0.594 nan 8.250 nan 0.000 0.443 4 E N 4.628 124.896 120.200 0.113 0.000 2.223 4 E HA 0.028 4.376 4.350 -0.003 0.000 0.282 4 E C -0.656 176.075 176.600 0.218 0.000 1.046 4 E CA -0.284 56.204 56.400 0.146 0.000 0.857 4 E CB 0.778 30.530 29.700 0.086 0.000 1.055 4 E HN 0.507 nan 8.360 nan 0.000 0.409 5 M N 6.046 125.783 119.600 0.228 0.000 2.200 5 M HA 0.255 4.733 4.480 -0.003 0.000 0.355 5 M C -2.203 174.164 176.300 0.112 0.000 1.283 5 M CA -1.524 53.868 55.300 0.154 0.000 1.124 5 M CB 0.766 33.388 32.600 0.036 0.000 1.625 5 M HN 0.331 nan 8.290 nan 0.000 0.463 6 P HA 0.129 nan 4.420 nan 0.000 0.272 6 P C -1.841 175.538 177.300 0.132 0.000 1.240 6 P CA -0.258 62.904 63.100 0.103 0.000 0.791 6 P CB 0.509 32.270 31.700 0.101 0.000 0.978 7 Q N 1.172 121.020 119.800 0.079 0.000 2.320 7 Q HA 0.396 4.734 4.340 -0.003 0.000 0.272 7 Q C -2.763 173.226 176.000 -0.018 0.000 1.023 7 Q CA -1.901 53.951 55.803 0.081 0.000 0.855 7 Q CB 1.980 30.754 28.738 0.059 0.000 1.367 7 Q HN 0.235 nan 8.270 nan 0.000 0.406 8 P HA 0.061 nan 4.420 nan 0.000 0.275 8 P C -1.108 176.143 177.300 -0.082 0.000 1.266 8 P CA -0.300 62.728 63.100 -0.121 0.000 0.793 8 P CB 0.500 32.102 31.700 -0.164 0.000 1.074 9 K N -0.238 120.111 120.400 -0.085 0.000 2.485 9 K HA 0.162 4.480 4.320 -0.003 0.000 0.277 9 K C 0.135 176.660 176.600 -0.124 0.000 0.990 9 K CA -0.083 56.124 56.287 -0.133 0.000 0.994 9 K CB -0.521 31.865 32.500 -0.190 0.000 0.906 9 K HN 0.542 nan 8.250 nan 0.000 0.488 10 T N -0.777 113.662 114.554 -0.193 0.000 2.952 10 T HA 0.513 4.861 4.350 -0.003 0.000 0.286 10 T C -0.353 174.170 174.700 -0.295 0.000 1.024 10 T CA -0.886 61.159 62.100 -0.091 0.000 1.029 10 T CB 0.527 69.364 68.868 -0.051 0.000 1.094 10 T HN 0.477 nan 8.240 nan 0.000 0.515 11 F N 1.034 120.950 119.950 -0.056 0.000 2.597 11 F HA 0.574 5.099 4.527 -0.004 0.000 0.336 11 F C 1.495 177.279 175.800 -0.027 0.000 1.432 11 F CA -0.267 57.712 58.000 -0.035 0.000 1.120 11 F CB 0.214 39.197 39.000 -0.029 0.000 1.253 11 F HN 1.247 nan 8.300 nan 0.000 0.546 12 G N 0.817 109.657 108.800 0.067 0.000 2.611 12 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.301 12 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.301 12 G C 1.224 176.157 174.900 0.055 0.000 1.233 12 G CA 0.529 45.657 45.100 0.047 0.000 0.993 12 G HN 0.299 nan 8.290 nan 0.000 0.553 13 E N 0.581 120.811 120.200 0.050 0.000 2.333 13 E HA 0.009 4.357 4.350 -0.003 0.000 0.198 13 E C 2.600 179.227 176.600 0.045 0.000 1.007 13 E CA 0.866 57.290 56.400 0.040 0.000 0.845 13 E CB -0.106 29.614 29.700 0.034 0.000 0.766 13 E HN 0.545 nan 8.360 nan 0.000 0.507 14 L N 0.142 121.405 121.223 0.067 0.000 2.591 14 L HA 0.006 4.344 4.340 -0.003 0.000 0.228 14 L C 0.927 177.823 176.870 0.043 0.000 1.133 14 L CA 0.103 54.973 54.840 0.049 0.000 0.880 14 L CB -0.210 41.870 42.059 0.035 0.000 1.033 14 L HN 0.020 nan 8.230 nan 0.000 0.450 15 K N 0.107 120.546 120.400 0.064 0.000 1.699 15 K HA -0.371 3.947 4.320 -0.003 0.000 0.127 15 K C 0.624 177.248 176.600 0.039 0.000 1.157 15 K CA 2.236 58.538 56.287 0.026 0.000 0.341 15 K CB -0.949 31.536 32.500 -0.026 0.000 0.645 15 K HN 0.235 nan 8.250 nan 0.000 0.848 16 N N 0.766 119.361 118.700 -0.175 0.000 2.299 16 N HA 0.074 4.812 4.740 -0.003 0.000 0.187 16 N C 1.323 176.659 175.510 -0.289 0.000 1.099 16 N CA 0.141 52.981 53.050 -0.350 0.000 0.867 16 N CB 0.108 37.931 38.487 -1.108 0.000 0.974 16 N HN 0.238 nan 8.380 nan 0.000 0.477 17 L N 2.153 123.295 121.223 -0.134 0.000 2.034 17 L HA -0.137 4.201 4.340 -0.003 0.000 0.217 17 L C -1.057 175.764 176.870 -0.082 0.000 1.077 17 L CA 2.165 57.016 54.840 0.018 0.000 0.769 17 L CB -1.011 41.056 42.059 0.014 0.000 0.890 17 L HN 0.069 nan 8.230 nan 0.000 0.435 18 P HA -0.140 nan 4.420 nan 0.000 0.223 18 P C 1.847 178.921 177.300 -0.376 0.000 1.144 18 P CA 1.105 63.864 63.100 -0.569 0.000 0.783 18 P CB -0.085 30.800 31.700 -1.358 0.000 0.771 19 L N -1.679 119.442 121.223 -0.171 0.000 2.362 19 L HA -0.085 4.253 4.340 -0.003 0.000 0.219 19 L C 1.809 178.731 176.870 0.087 0.000 1.134 19 L CA 0.884 55.758 54.840 0.056 0.000 0.807 19 L CB -0.595 41.606 42.059 0.236 0.000 0.927 19 L HN 0.046 nan 8.230 nan 0.000 0.447 20 L N -0.657 120.623 121.223 0.094 0.000 2.592 20 L HA 0.050 4.388 4.340 -0.003 0.000 0.227 20 L C 0.180 177.051 176.870 0.003 0.000 1.127 20 L CA -0.124 54.748 54.840 0.052 0.000 0.884 20 L CB -0.311 41.795 42.059 0.078 0.000 1.065 20 L HN 0.204 nan 8.230 nan 0.000 0.457 21 N N 1.314 119.997 118.700 -0.029 0.000 3.050 21 N HA 0.094 4.832 4.740 -0.003 0.000 0.289 21 N C -0.093 175.404 175.510 -0.022 0.000 1.209 21 N CA 0.289 53.317 53.050 -0.037 0.000 1.154 21 N CB 0.317 38.762 38.487 -0.070 0.000 1.444 21 N HN 0.036 nan 8.380 nan 0.000 0.529 22 T N -1.306 113.240 114.554 -0.013 0.000 2.840 22 T HA 0.143 4.491 4.350 -0.003 0.000 0.317 22 T C -0.464 174.230 174.700 -0.011 0.000 1.401 22 T CA -0.778 61.316 62.100 -0.010 0.000 1.028 22 T CB 0.986 69.851 68.868 -0.005 0.000 1.317 22 T HN 0.259 nan 8.240 nan 0.000 0.495 23 D N 1.476 121.869 120.400 -0.012 0.000 2.339 23 D HA 0.126 4.764 4.640 -0.003 0.000 0.217 23 D C 0.253 176.544 176.300 -0.015 0.000 1.050 23 D CA 0.076 54.067 54.000 -0.014 0.000 0.856 23 D CB 0.178 40.968 40.800 -0.016 0.000 0.922 23 D HN 0.505 nan 8.370 nan 0.000 0.518 24 K N 1.170 121.562 120.400 -0.013 0.000 3.084 24 K HA 0.194 4.512 4.320 -0.003 0.000 0.172 24 K C -2.060 174.537 176.600 -0.004 0.000 1.078 24 K CA -1.368 54.912 56.287 -0.012 0.000 0.875 24 K CB 2.186 34.674 32.500 -0.020 0.000 1.064 24 K HN -0.091 nan 8.250 nan 0.000 0.597 25 P HA -0.163 nan 4.420 nan 0.000 0.217 25 P C 1.364 178.649 177.300 -0.024 0.000 1.150 25 P CA 0.996 64.084 63.100 -0.020 0.000 0.832 25 P CB 0.324 32.008 31.700 -0.026 0.000 0.787 26 V N 0.573 120.489 119.914 0.004 0.000 2.358 26 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 26 V C 2.862 178.990 176.094 0.056 0.000 1.047 26 V CA 1.886 64.201 62.300 0.027 0.000 1.035 26 V CB -1.417 30.446 31.823 0.068 0.000 0.658 26 V HN 0.117 nan 8.190 nan 0.000 0.452 27 Q N -0.288 119.556 119.800 0.073 0.000 2.167 27 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 27 Q C 2.368 178.399 176.000 0.052 0.000 0.970 27 Q CA 1.580 57.445 55.803 0.103 0.000 0.855 27 Q CB -0.364 28.422 28.738 0.079 0.000 0.911 27 Q HN 0.685 nan 8.270 nan 0.000 0.438 28 A N 0.611 123.441 122.820 0.016 0.000 1.898 28 A HA -0.122 4.196 4.320 -0.003 0.000 0.216 28 A C 1.997 179.564 177.584 -0.029 0.000 1.181 28 A CA 0.936 52.971 52.037 -0.003 0.000 0.620 28 A CB -0.508 18.490 19.000 -0.004 0.000 0.819 28 A HN 0.285 nan 8.150 nan 0.000 0.442 29 L N -1.187 120.007 121.223 -0.049 0.000 2.141 29 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 29 L C 2.767 179.639 176.870 0.004 0.000 1.094 29 L CA 1.195 55.990 54.840 -0.074 0.000 0.763 29 L CB -0.411 41.525 42.059 -0.205 0.000 0.908 29 L HN 0.405 nan 8.230 nan 0.000 0.437 30 M N -0.565 119.048 119.600 0.022 0.000 2.159 30 M HA -0.229 4.249 4.480 -0.003 0.000 0.263 30 M C 2.359 178.670 176.300 0.018 0.000 1.063 30 M CA 1.639 56.962 55.300 0.038 0.000 1.110 30 M CB -0.288 32.345 32.600 0.054 0.000 1.374 30 M HN 0.104 nan 8.290 nan 0.000 0.411 31 K N 1.155 121.556 120.400 0.002 0.000 2.097 31 K HA -0.125 4.193 4.320 -0.003 0.000 0.205 31 K C 1.678 178.235 176.600 -0.073 0.000 1.050 31 K CA 1.274 57.550 56.287 -0.018 0.000 0.938 31 K CB -0.097 32.396 32.500 -0.012 0.000 0.718 31 K HN 0.285 nan 8.250 nan 0.000 0.442 32 I N 1.026 121.511 120.570 -0.143 0.000 2.226 32 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 32 I C 2.478 178.403 176.117 -0.320 0.000 1.100 32 I CA 1.149 62.252 61.300 -0.329 0.000 1.374 32 I CB -0.344 37.298 38.000 -0.597 0.000 1.057 32 I HN 0.245 nan 8.210 nan 0.000 0.413 33 A N 0.441 123.206 122.820 -0.092 0.000 1.902 33 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 33 A C 1.962 179.573 177.584 0.045 0.000 1.181 33 A CA 2.038 54.155 52.037 0.133 0.000 0.623 33 A CB -0.594 18.550 19.000 0.240 0.000 0.818 33 A HN 0.345 nan 8.150 nan 0.000 0.443 34 D N -0.242 120.164 120.400 0.009 0.000 2.149 34 D HA -0.135 4.503 4.640 -0.003 0.000 0.198 34 D C 1.922 178.217 176.300 -0.007 0.000 0.990 34 D CA 1.574 55.578 54.000 0.007 0.000 0.839 34 D CB -0.255 40.547 40.800 0.003 0.000 0.948 34 D HN 0.711 nan 8.370 nan 0.000 0.460 35 E N -0.228 119.947 120.200 -0.042 0.000 2.122 35 E HA 0.041 4.389 4.350 -0.003 0.000 0.190 35 E C 2.109 178.685 176.600 -0.040 0.000 0.977 35 E CA 0.373 56.744 56.400 -0.048 0.000 0.820 35 E CB 0.182 29.835 29.700 -0.079 0.000 0.770 35 E HN 0.247 nan 8.360 nan 0.000 0.462 36 L N -0.431 120.757 121.223 -0.057 0.000 2.463 36 L HA 0.269 4.607 4.340 -0.003 0.000 0.219 36 L C 1.142 178.053 176.870 0.069 0.000 1.088 36 L CA 0.268 55.102 54.840 -0.010 0.000 0.849 36 L CB 0.051 42.071 42.059 -0.064 0.000 1.012 36 L HN 0.223 nan 8.230 nan 0.000 0.468 37 G N 1.409 110.262 108.800 0.088 0.000 2.428 37 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.202 37 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.202 37 G C 0.456 175.433 174.900 0.129 0.000 1.247 37 G CA 0.042 45.202 45.100 0.099 0.000 1.020 37 G HN 0.359 nan 8.290 nan 0.000 0.529 38 E N -0.502 119.751 120.200 0.089 0.000 2.338 38 E HA 0.138 4.486 4.350 -0.003 0.000 0.197 38 E C 1.143 177.744 176.600 0.002 0.000 1.007 38 E CA 1.344 57.775 56.400 0.051 0.000 0.849 38 E CB 0.627 30.354 29.700 0.045 0.000 0.774 38 E HN 0.913 nan 8.360 nan 0.000 0.506 39 I N 0.183 120.764 120.570 0.017 0.000 2.743 39 I HA 0.382 4.550 4.170 -0.003 0.000 0.292 39 I C -1.825 174.322 176.117 0.049 0.000 1.343 39 I CA -1.248 59.988 61.300 -0.106 0.000 1.038 39 I CB 1.524 39.322 38.000 -0.337 0.000 1.311 39 I HN 0.077 nan 8.210 nan 0.000 0.426 40 F N 5.026 124.960 119.950 -0.027 0.000 2.631 40 F HA 0.592 5.118 4.527 -0.002 0.000 0.308 40 F C -1.298 174.557 175.800 0.091 0.000 1.097 40 F CA -0.989 57.025 58.000 0.024 0.000 0.952 40 F CB 1.180 40.214 39.000 0.057 0.000 1.307 40 F HN 0.309 nan 8.300 nan 0.000 0.450 41 K N 2.022 122.597 120.400 0.291 0.000 2.174 41 K HA 0.526 4.845 4.320 -0.003 0.000 0.275 41 K C -2.088 174.757 176.600 0.408 0.000 1.015 41 K CA -0.523 55.900 56.287 0.225 0.000 0.933 41 K CB 1.033 33.610 32.500 0.129 0.000 1.025 41 K HN 0.751 nan 8.250 nan 0.000 0.463 42 F N 3.463 123.554 119.950 0.234 0.000 2.553 42 F HA 0.299 4.824 4.527 -0.003 0.000 0.335 42 F C -1.018 174.881 175.800 0.165 0.000 1.148 42 F CA -0.459 57.707 58.000 0.276 0.000 0.963 42 F CB 1.388 40.656 39.000 0.445 0.000 1.217 42 F HN 0.556 nan 8.300 nan 0.000 0.441 43 E N 4.141 124.269 120.200 -0.121 0.000 2.207 43 E HA 0.836 5.184 4.350 -0.003 0.000 0.270 43 E C -1.137 175.418 176.600 -0.074 0.000 0.927 43 E CA -1.231 55.158 56.400 -0.018 0.000 0.799 43 E CB 2.136 31.824 29.700 -0.021 0.000 1.172 43 E HN 0.643 nan 8.360 nan 0.000 0.404 44 A N 2.533 125.388 122.820 0.058 0.000 2.566 44 A HA 0.637 4.955 4.320 -0.003 0.000 0.292 44 A C -2.714 174.904 177.584 0.057 0.000 1.112 44 A CA -1.782 50.297 52.037 0.070 0.000 0.707 44 A CB 1.151 20.251 19.000 0.167 0.000 1.302 44 A HN 0.350 nan 8.150 nan 0.000 0.409 45 P HA 0.300 nan 4.420 nan 0.000 0.262 45 P C 0.938 178.267 177.300 0.048 0.000 1.199 45 P CA 2.226 65.351 63.100 0.042 0.000 0.763 45 P CB 0.547 32.270 31.700 0.039 0.000 0.790 46 G N 2.526 111.351 108.800 0.041 0.000 2.179 46 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.260 46 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.260 46 G C 0.075 175.001 174.900 0.043 0.000 0.977 46 G CA 0.284 45.407 45.100 0.039 0.000 0.641 46 G HN 0.822 nan 8.290 nan 0.000 0.533 47 R N -2.204 118.329 120.500 0.055 0.000 2.712 47 R HA 0.816 5.154 4.340 -0.003 0.000 0.272 47 R C -1.898 174.452 176.300 0.083 0.000 1.032 47 R CA -0.487 55.650 56.100 0.062 0.000 0.874 47 R CB 1.816 32.155 30.300 0.064 0.000 1.256 47 R HN 1.069 nan 8.270 nan 0.000 0.468 48 V N 0.187 120.148 119.914 0.078 0.000 3.048 48 V HA 0.737 4.855 4.120 -0.003 0.000 0.303 48 V C -1.638 174.496 176.094 0.067 0.000 1.214 48 V CA 0.005 62.364 62.300 0.098 0.000 0.984 48 V CB 2.454 34.319 31.823 0.069 0.000 1.054 48 V HN 1.052 nan 8.190 nan 0.000 0.430 49 T N 4.944 119.546 114.554 0.080 0.000 2.816 49 T HA 0.721 5.069 4.350 -0.003 0.000 0.299 49 T C -1.439 173.209 174.700 -0.087 0.000 1.230 49 T CA -0.674 61.390 62.100 -0.060 0.000 1.007 49 T CB 1.788 70.543 68.868 -0.188 0.000 1.289 49 T HN 0.839 nan 8.240 nan 0.000 0.508 50 R N 1.484 121.828 120.500 -0.259 0.000 2.476 50 R HA 0.469 4.807 4.340 -0.003 0.000 0.305 50 R C -1.520 174.463 176.300 -0.529 0.000 0.965 50 R CA -0.610 55.320 56.100 -0.283 0.000 0.867 50 R CB 1.264 31.430 30.300 -0.224 0.000 1.176 50 R HN 0.501 nan 8.270 nan 0.000 0.447 51 Y N 3.315 123.224 120.300 -0.651 0.000 2.365 51 Y HA 0.268 4.816 4.550 -0.003 0.000 0.340 51 Y C 0.213 175.737 175.900 -0.627 0.000 1.016 51 Y CA -0.316 57.321 58.100 -0.772 0.000 1.196 51 Y CB 0.810 38.480 38.460 -1.317 0.000 1.167 51 Y HN 0.271 nan 8.280 nan 0.000 0.509 52 L N 2.719 123.733 121.223 -0.350 0.000 2.309 52 L HA 0.397 4.735 4.340 -0.003 0.000 0.282 52 L C 0.510 177.274 176.870 -0.177 0.000 1.036 52 L CA -0.206 54.477 54.840 -0.262 0.000 0.806 52 L CB 1.613 43.492 42.059 -0.300 0.000 1.220 52 L HN 0.648 nan 8.230 nan 0.000 0.429 53 S N -0.517 115.126 115.700 -0.095 0.000 2.687 53 S HA 0.070 4.538 4.470 -0.003 0.000 0.247 53 S C 0.333 174.929 174.600 -0.008 0.000 1.050 53 S CA -0.363 57.813 58.200 -0.040 0.000 1.063 53 S CB 0.737 63.952 63.200 0.025 0.000 1.039 53 S HN 0.758 nan 8.310 nan 0.000 0.580 54 S N 1.098 116.792 115.700 -0.009 0.000 2.565 54 S HA 0.417 4.885 4.470 -0.003 0.000 0.290 54 S C 0.715 175.329 174.600 0.023 0.000 1.150 54 S CA -0.573 57.642 58.200 0.024 0.000 1.058 54 S CB 1.569 64.786 63.200 0.029 0.000 1.032 54 S HN 0.101 nan 8.310 nan 0.000 0.510 55 Q N 1.711 121.544 119.800 0.054 0.000 2.124 55 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 55 Q C 2.060 178.086 176.000 0.043 0.000 0.977 55 Q CA 1.429 57.271 55.803 0.065 0.000 0.850 55 Q CB -0.302 28.474 28.738 0.063 0.000 0.901 55 Q HN 0.910 nan 8.270 nan 0.000 0.429 56 R N -0.115 120.404 120.500 0.031 0.000 2.096 56 R HA -0.137 4.201 4.340 -0.003 0.000 0.240 56 R C 2.376 178.692 176.300 0.026 0.000 1.139 56 R CA 1.645 57.764 56.100 0.031 0.000 0.952 56 R CB -0.190 30.131 30.300 0.034 0.000 0.854 56 R HN 0.331 nan 8.270 nan 0.000 0.436 57 L N -0.177 121.050 121.223 0.006 0.000 2.249 57 L HA 0.015 4.353 4.340 -0.003 0.000 0.207 57 L C 2.344 179.161 176.870 -0.089 0.000 1.090 57 L CA 0.415 55.240 54.840 -0.026 0.000 0.802 57 L CB -0.117 41.916 42.059 -0.043 0.000 0.947 57 L HN 0.223 nan 8.230 nan 0.000 0.453 58 I N 0.827 121.346 120.570 -0.085 0.000 2.394 58 I HA -0.278 3.890 4.170 -0.003 0.000 0.251 58 I C 2.592 178.649 176.117 -0.101 0.000 1.136 58 I CA 1.191 62.414 61.300 -0.128 0.000 1.425 58 I CB -0.210 37.735 38.000 -0.092 0.000 1.079 58 I HN 0.339 nan 8.210 nan 0.000 0.425 59 K N 1.104 121.503 120.400 -0.000 0.000 2.147 59 K HA -0.181 4.137 4.320 -0.003 0.000 0.205 59 K C 1.577 178.163 176.600 -0.023 0.000 1.049 59 K CA 1.451 57.777 56.287 0.066 0.000 0.936 59 K CB -0.271 32.344 32.500 0.192 0.000 0.722 59 K HN 0.374 nan 8.250 nan 0.000 0.446 60 E N 0.785 120.970 120.200 -0.024 0.000 2.112 60 E HA -0.054 4.294 4.350 -0.003 0.000 0.190 60 E C 2.133 178.703 176.600 -0.051 0.000 0.979 60 E CA 0.764 57.174 56.400 0.017 0.000 0.814 60 E CB -0.061 29.673 29.700 0.057 0.000 0.762 60 E HN 0.505 nan 8.360 nan 0.000 0.460 61 A N 0.539 123.181 122.820 -0.297 0.000 2.070 61 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 61 A C 2.112 179.517 177.584 -0.299 0.000 1.159 61 A CA 0.836 52.490 52.037 -0.638 0.000 0.656 61 A CB -0.507 18.126 19.000 -0.611 0.000 0.800 61 A HN 0.325 nan 8.150 nan 0.000 0.453 62 C N 0.481 119.633 119.300 -0.247 0.000 2.626 62 C HA 0.102 4.560 4.460 -0.003 0.000 0.266 62 C C 0.771 175.666 174.990 -0.158 0.000 1.317 62 C CA -0.472 58.373 59.018 -0.289 0.000 1.716 62 C CB -1.466 25.791 27.740 -0.804 0.000 1.819 62 C HN 0.549 nan 8.230 nan 0.000 0.578 63 D N 1.392 121.797 120.400 0.008 0.000 2.344 63 D HA 0.025 4.663 4.640 -0.003 0.000 0.253 63 D C 1.027 177.375 176.300 0.079 0.000 1.255 63 D CA 0.260 54.305 54.000 0.074 0.000 0.894 63 D CB 0.390 41.264 40.800 0.124 0.000 1.067 63 D HN 0.460 nan 8.370 nan 0.000 0.492 64 E N 1.360 121.573 120.200 0.022 0.000 2.338 64 E HA -0.140 4.208 4.350 -0.003 0.000 0.197 64 E C 1.649 178.221 176.600 -0.047 0.000 1.007 64 E CA 0.691 57.080 56.400 -0.017 0.000 0.849 64 E CB 0.163 29.847 29.700 -0.027 0.000 0.774 64 E HN 0.527 nan 8.360 nan 0.000 0.506 65 S N 0.279 115.956 115.700 -0.039 0.000 2.489 65 S HA 0.005 4.473 4.470 -0.003 0.000 0.228 65 S C 1.783 176.296 174.600 -0.145 0.000 0.995 65 S CA 0.241 58.400 58.200 -0.068 0.000 0.934 65 S CB 0.161 63.337 63.200 -0.040 0.000 0.771 65 S HN 0.150 nan 8.310 nan 0.000 0.522 66 R N -0.936 119.443 120.500 -0.201 0.000 2.250 66 R HA 0.430 4.768 4.340 -0.003 0.000 0.194 66 R C -0.832 174.938 176.300 -0.883 0.000 0.927 66 R CA 0.238 56.029 56.100 -0.516 0.000 1.052 66 R CB 0.411 30.370 30.300 -0.568 0.000 1.055 66 R HN 0.369 nan 8.270 nan 0.000 0.537 67 F N -0.085 119.760 119.950 -0.175 0.000 2.578 67 F HA 0.331 4.854 4.527 -0.007 0.000 0.311 67 F C -0.408 175.186 175.800 -0.344 0.000 1.094 67 F CA -1.432 56.404 58.000 -0.273 0.000 0.923 67 F CB 1.908 40.788 39.000 -0.201 0.000 1.230 67 F HN -0.242 nan 8.300 nan 0.000 0.450 68 D N 1.115 121.260 120.400 -0.424 0.000 2.423 68 D HA 0.268 4.906 4.640 -0.003 0.000 0.235 68 D C -1.006 175.122 176.300 -0.286 0.000 1.011 68 D CA -0.821 52.934 54.000 -0.408 0.000 0.963 68 D CB 1.760 42.256 40.800 -0.507 0.000 1.349 68 D HN 0.499 nan 8.370 nan 0.000 0.508 69 K N 1.578 121.892 120.400 -0.143 0.000 2.451 69 K HA 0.111 4.429 4.320 -0.003 0.000 0.280 69 K C -0.544 176.145 176.600 0.148 0.000 1.020 69 K CA -0.172 56.074 56.287 -0.068 0.000 1.008 69 K CB 0.303 32.671 32.500 -0.220 0.000 0.917 69 K HN 0.371 nan 8.250 nan 0.000 0.478 70 N N 3.582 122.363 118.700 0.135 0.000 2.384 70 N HA 0.271 5.009 4.740 -0.003 0.000 0.301 70 N C -1.365 174.034 175.510 -0.186 0.000 1.133 70 N CA -0.713 52.461 53.050 0.207 0.000 0.853 70 N CB 0.960 39.616 38.487 0.281 0.000 1.241 70 N HN 0.515 nan 8.380 nan 0.000 0.502 71 L N 2.527 123.457 121.223 -0.489 0.000 2.268 71 L HA 0.310 4.648 4.340 -0.003 0.000 0.289 71 L C 0.628 177.341 176.870 -0.261 0.000 1.064 71 L CA -0.661 53.861 54.840 -0.531 0.000 0.824 71 L CB 0.476 42.011 42.059 -0.873 0.000 1.202 71 L HN 0.683 nan 8.230 nan 0.000 0.433 72 S N 2.244 117.817 115.700 -0.212 0.000 2.598 72 S HA 0.036 4.504 4.470 -0.003 0.000 0.256 72 S C 0.984 175.416 174.600 -0.279 0.000 1.350 72 S CA -0.623 57.461 58.200 -0.194 0.000 0.984 72 S CB 0.932 64.033 63.200 -0.166 0.000 0.930 72 S HN 0.552 nan 8.310 nan 0.000 0.577 73 Q N 0.655 120.263 119.800 -0.320 0.000 2.135 73 Q HA -0.115 4.223 4.340 -0.003 0.000 0.204 73 Q C 2.626 178.113 176.000 -0.856 0.000 0.981 73 Q CA 1.849 57.290 55.803 -0.604 0.000 0.856 73 Q CB -1.315 27.134 28.738 -0.483 0.000 0.902 73 Q HN 0.908 nan 8.270 nan 0.000 0.425 74 A N 1.039 123.605 122.820 -0.422 0.000 1.883 74 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 74 A C 2.227 179.687 177.584 -0.207 0.000 1.186 74 A CA 1.294 53.199 52.037 -0.219 0.000 0.624 74 A CB -0.754 18.198 19.000 -0.079 0.000 0.822 74 A HN 0.330 nan 8.150 nan 0.000 0.444 75 L N -1.148 119.941 121.223 -0.223 0.000 2.156 75 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 75 L C 2.497 179.215 176.870 -0.252 0.000 1.095 75 L CA 1.323 56.042 54.840 -0.202 0.000 0.770 75 L CB -0.430 41.522 42.059 -0.178 0.000 0.914 75 L HN 0.396 nan 8.230 nan 0.000 0.439 76 K N -0.327 119.876 120.400 -0.329 0.000 2.097 76 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 76 K C 2.014 178.561 176.600 -0.089 0.000 1.049 76 K CA 1.259 57.395 56.287 -0.252 0.000 0.933 76 K CB -0.096 32.228 32.500 -0.293 0.000 0.717 76 K HN 0.097 nan 8.250 nan 0.000 0.442 77 F N 0.468 120.368 119.950 -0.083 0.000 2.163 77 F HA -0.118 4.407 4.527 -0.002 0.000 0.297 77 F C 2.264 178.029 175.800 -0.059 0.000 1.094 77 F CA 0.413 58.381 58.000 -0.053 0.000 1.290 77 F CB -1.074 37.882 39.000 -0.074 0.000 1.017 77 F HN -0.255 nan 8.300 nan 0.000 0.483 78 V N 0.299 120.194 119.914 -0.032 0.000 2.490 78 V HA -0.258 3.860 4.120 -0.003 0.000 0.250 78 V C 2.538 178.201 176.094 -0.718 0.000 1.061 78 V CA 1.750 63.756 62.300 -0.490 0.000 1.064 78 V CB -0.723 30.861 31.823 -0.398 0.000 0.670 78 V HN 0.242 nan 8.190 nan 0.000 0.461 79 R N 0.132 120.425 120.500 -0.345 0.000 2.249 79 R HA -0.190 4.148 4.340 -0.003 0.000 0.230 79 R C 1.777 177.958 176.300 -0.199 0.000 1.121 79 R CA 1.467 57.390 56.100 -0.294 0.000 0.997 79 R CB -0.298 29.882 30.300 -0.201 0.000 0.867 79 R HN 0.489 nan 8.270 nan 0.000 0.465 80 D N -0.214 120.155 120.400 -0.051 0.000 2.221 80 D HA -0.178 4.460 4.640 -0.003 0.000 0.204 80 D C 1.263 177.663 176.300 0.166 0.000 0.982 80 D CA 1.391 55.479 54.000 0.147 0.000 0.857 80 D CB 0.002 41.060 40.800 0.431 0.000 0.934 80 D HN 0.515 nan 8.370 nan 0.000 0.475 81 F N -2.102 117.891 119.950 0.072 0.000 2.740 81 F HA 0.544 5.069 4.527 -0.003 0.000 0.304 81 F C 1.762 177.655 175.800 0.154 0.000 1.098 81 F CA -0.220 57.820 58.000 0.066 0.000 1.258 81 F CB -0.152 38.801 39.000 -0.078 0.000 1.061 81 F HN -0.121 nan 8.300 nan 0.000 0.598 82 A N 0.972 123.657 122.820 -0.224 0.000 2.238 82 A HA 0.566 4.884 4.320 -0.003 0.000 0.210 82 A C 1.918 179.280 177.584 -0.370 0.000 1.179 82 A CA 0.550 52.530 52.037 -0.095 0.000 0.827 82 A CB -1.291 17.567 19.000 -0.237 0.000 0.856 82 A HN 0.703 nan 8.150 nan 0.000 0.488 83 G N 1.456 109.824 108.800 -0.721 0.000 2.661 83 G HA2 -0.412 3.546 3.960 -0.003 0.000 0.327 83 G HA3 -0.412 3.546 3.960 -0.003 0.000 0.327 83 G C 0.282 174.799 174.900 -0.639 0.000 1.320 83 G CA 0.734 45.109 45.100 -1.208 0.000 0.997 83 G HN 0.924 nan 8.290 nan 0.000 0.543 84 D N 1.556 121.640 120.400 -0.527 0.000 2.706 84 D HA 0.448 5.086 4.640 -0.003 0.000 0.236 84 D C 1.121 177.441 176.300 0.033 0.000 1.231 84 D CA 0.717 54.647 54.000 -0.117 0.000 0.828 84 D CB -0.517 40.297 40.800 0.024 0.000 1.015 84 D HN 0.772 nan 8.370 nan 0.000 0.484 85 G N -0.043 108.772 108.800 0.025 0.000 2.683 85 G HA2 0.173 4.131 3.960 -0.003 0.000 0.260 85 G HA3 0.173 4.131 3.960 -0.003 0.000 0.260 85 G C 1.067 176.074 174.900 0.178 0.000 1.238 85 G CA -0.676 44.532 45.100 0.180 0.000 0.934 85 G HN 0.266 nan 8.290 nan 0.000 0.534 86 L N -1.002 120.359 121.223 0.230 0.000 2.083 86 L HA -0.082 4.256 4.340 -0.003 0.000 0.209 86 L C 2.514 179.501 176.870 0.195 0.000 1.083 86 L CA 0.997 55.994 54.840 0.262 0.000 0.752 86 L CB -0.301 41.904 42.059 0.242 0.000 0.899 86 L HN 0.510 nan 8.230 nan 0.000 0.433 87 F N 0.545 120.473 119.950 -0.036 0.000 2.259 87 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 87 F C 2.315 178.016 175.800 -0.165 0.000 1.088 87 F CA 1.565 59.500 58.000 -0.108 0.000 1.358 87 F CB -0.010 38.903 39.000 -0.145 0.000 1.040 87 F HN 0.070 nan 8.300 nan 0.000 0.505 88 T N -2.603 111.991 114.554 0.066 0.000 3.174 88 T HA 0.268 4.616 4.350 -0.003 0.000 0.269 88 T C 0.353 174.906 174.700 -0.246 0.000 1.017 88 T CA 0.079 62.103 62.100 -0.127 0.000 0.899 88 T CB -0.729 68.034 68.868 -0.175 0.000 1.077 88 T HN 0.101 nan 8.240 nan 0.000 0.552 89 S N 0.044 115.653 115.700 -0.152 0.000 2.617 89 S HA 0.669 5.137 4.470 -0.003 0.000 0.283 89 S C -0.613 173.820 174.600 -0.278 0.000 1.189 89 S CA -1.143 56.982 58.200 -0.124 0.000 1.036 89 S CB 0.690 63.966 63.200 0.127 0.000 1.014 89 S HN 0.496 nan 8.310 nan 0.000 0.522 90 W N 0.903 122.071 121.300 -0.220 0.000 2.202 90 W HA 0.316 4.974 4.660 -0.005 0.000 0.332 90 W C 1.615 177.875 176.519 -0.432 0.000 1.263 90 W CA -0.434 56.659 57.345 -0.420 0.000 1.223 90 W CB 0.253 29.212 29.460 -0.835 0.000 1.128 90 W HN 0.724 nan 8.180 nan 0.000 0.573 91 T N 0.524 114.948 114.554 -0.218 0.000 2.803 91 T HA -0.264 4.084 4.350 -0.003 0.000 0.269 91 T C 1.487 176.213 174.700 0.044 0.000 1.052 91 T CA 1.826 63.724 62.100 -0.336 0.000 1.136 91 T CB -0.389 68.246 68.868 -0.389 0.000 0.864 91 T HN 0.544 nan 8.240 nan 0.000 0.467 92 H N 0.365 119.543 119.070 0.180 0.000 2.551 92 H HA 0.290 4.844 4.556 -0.004 0.000 0.266 92 H C 0.328 175.762 175.328 0.178 0.000 0.977 92 H CA 0.029 56.171 56.048 0.156 0.000 1.163 92 H CB -0.001 29.808 29.762 0.079 0.000 1.381 92 H HN 0.366 nan 8.280 nan 0.000 0.581 93 E N 2.156 122.428 120.200 0.120 0.000 2.338 93 E HA 0.024 4.372 4.350 -0.003 0.000 0.272 93 E C 0.933 177.672 176.600 0.230 0.000 1.029 93 E CA -0.332 56.191 56.400 0.204 0.000 0.872 93 E CB 1.933 31.745 29.700 0.186 0.000 1.015 93 E HN 0.270 nan 8.360 nan 0.000 0.417 94 K N 3.356 123.869 120.400 0.188 0.000 2.074 94 K HA -0.262 4.056 4.320 -0.003 0.000 0.209 94 K C 1.064 177.751 176.600 0.145 0.000 1.048 94 K CA 1.850 58.230 56.287 0.156 0.000 0.926 94 K CB -0.014 32.558 32.500 0.119 0.000 0.713 94 K HN 0.460 nan 8.250 nan 0.000 0.444 95 N N -0.666 118.125 118.700 0.152 0.000 2.453 95 N HA -0.156 4.582 4.740 -0.003 0.000 0.183 95 N C 1.166 176.751 175.510 0.125 0.000 1.041 95 N CA 0.687 53.816 53.050 0.131 0.000 0.900 95 N CB -0.064 38.512 38.487 0.148 0.000 0.961 95 N HN 0.351 nan 8.380 nan 0.000 0.443 96 W N 2.226 123.573 121.300 0.079 0.000 2.418 96 W HA -0.071 4.586 4.660 -0.006 0.000 0.319 96 W C 2.299 178.879 176.519 0.102 0.000 1.183 96 W CA 1.210 58.596 57.345 0.068 0.000 1.327 96 W CB -0.379 29.090 29.460 0.015 0.000 1.163 96 W HN -0.227 nan 8.180 nan 0.000 0.479 97 K N 1.143 121.410 120.400 -0.223 0.000 2.097 97 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 97 K C 2.124 178.565 176.600 -0.265 0.000 1.049 97 K CA 2.081 58.086 56.287 -0.470 0.000 0.933 97 K CB -0.583 31.912 32.500 -0.009 0.000 0.717 97 K HN 0.172 nan 8.250 nan 0.000 0.442 98 K N -0.452 119.882 120.400 -0.111 0.000 2.002 98 K HA -0.117 4.201 4.320 -0.003 0.000 0.209 98 K C 1.924 178.480 176.600 -0.074 0.000 1.048 98 K CA 1.532 57.788 56.287 -0.052 0.000 0.930 98 K CB -0.348 32.157 32.500 0.009 0.000 0.714 98 K HN 0.167 nan 8.250 nan 0.000 0.438 99 A N 0.297 123.068 122.820 -0.081 0.000 1.930 99 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 99 A C 1.963 179.494 177.584 -0.088 0.000 1.175 99 A CA 1.892 53.907 52.037 -0.037 0.000 0.627 99 A CB -0.918 18.105 19.000 0.040 0.000 0.815 99 A HN 0.676 nan 8.150 nan 0.000 0.443 100 H N 0.588 119.425 119.070 -0.387 0.000 2.290 100 H HA -0.122 4.431 4.556 -0.005 0.000 0.298 100 H C 1.927 177.125 175.328 -0.217 0.000 1.087 100 H CA 2.241 58.040 56.048 -0.416 0.000 1.291 100 H CB -0.140 29.024 29.762 -0.997 0.000 1.369 100 H HN 0.396 nan 8.280 nan 0.000 0.492 101 N N 0.233 118.788 118.700 -0.241 0.000 2.166 101 N HA -0.112 4.626 4.740 -0.003 0.000 0.186 101 N C 2.096 177.525 175.510 -0.135 0.000 1.019 101 N CA 1.471 54.408 53.050 -0.188 0.000 0.856 101 N CB -0.200 38.245 38.487 -0.069 0.000 0.993 101 N HN 0.472 nan 8.380 nan 0.000 0.426 102 I N 0.367 120.885 120.570 -0.087 0.000 2.394 102 I HA -0.154 4.014 4.170 -0.003 0.000 0.251 102 I C 1.546 177.636 176.117 -0.044 0.000 1.136 102 I CA 0.855 62.135 61.300 -0.033 0.000 1.425 102 I CB 0.013 38.012 38.000 -0.001 0.000 1.079 102 I HN 0.051 nan 8.210 nan 0.000 0.425 103 L N -0.790 120.391 121.223 -0.070 0.000 2.554 103 L HA 0.002 4.340 4.340 -0.003 0.000 0.225 103 L C 2.187 179.046 176.870 -0.019 0.000 1.104 103 L CA -0.149 54.654 54.840 -0.062 0.000 0.866 103 L CB -0.125 41.947 42.059 0.021 0.000 1.047 103 L HN 0.185 nan 8.230 nan 0.000 0.468 104 L N 1.668 122.834 121.223 -0.095 0.000 2.043 104 L HA -0.130 4.208 4.340 -0.003 0.000 0.212 104 L C -0.413 176.445 176.870 -0.020 0.000 1.075 104 L CA 2.291 57.093 54.840 -0.063 0.000 0.752 104 L CB -1.338 40.572 42.059 -0.247 0.000 0.891 104 L HN 0.106 nan 8.230 nan 0.000 0.432 105 P HA -0.076 nan 4.420 nan 0.000 0.222 105 P C 1.511 178.617 177.300 -0.323 0.000 1.147 105 P CA 1.173 64.165 63.100 -0.179 0.000 0.790 105 P CB 0.001 31.601 31.700 -0.167 0.000 0.780 106 S N -1.917 113.506 115.700 -0.462 0.000 2.607 106 S HA 0.070 4.538 4.470 -0.003 0.000 0.224 106 S C 0.532 174.646 174.600 -0.810 0.000 0.969 106 S CA 0.664 58.445 58.200 -0.698 0.000 0.927 106 S CB -0.673 62.041 63.200 -0.810 0.000 0.772 106 S HN 0.171 nan 8.310 nan 0.000 0.533 107 F N 1.218 121.165 119.950 -0.006 0.000 2.775 107 F HA 0.283 4.808 4.527 -0.003 0.000 0.313 107 F C 1.108 176.941 175.800 0.054 0.000 1.121 107 F CA -0.725 57.339 58.000 0.107 0.000 1.206 107 F CB -0.076 38.990 39.000 0.111 0.000 1.052 107 F HN 0.015 nan 8.300 nan 0.000 0.524 108 S N -0.460 115.266 115.700 0.043 0.000 2.617 108 S HA 0.092 4.560 4.470 -0.003 0.000 0.259 108 S C 1.357 175.960 174.600 0.004 0.000 1.301 108 S CA -0.558 57.654 58.200 0.019 0.000 0.984 108 S CB 0.884 64.057 63.200 -0.044 0.000 0.954 108 S HN 0.216 nan 8.310 nan 0.000 0.572 109 Q N 0.278 120.078 119.800 0.001 0.000 2.124 109 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 109 Q C 2.234 178.155 176.000 -0.131 0.000 0.977 109 Q CA 1.764 57.560 55.803 -0.013 0.000 0.850 109 Q CB -0.555 28.188 28.738 0.009 0.000 0.901 109 Q HN 0.929 nan 8.270 nan 0.000 0.429 110 Q N -0.088 119.626 119.800 -0.143 0.000 2.084 110 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 110 Q C 1.943 177.777 176.000 -0.277 0.000 0.978 110 Q CA 1.357 57.039 55.803 -0.201 0.000 0.844 110 Q CB -0.022 28.625 28.738 -0.151 0.000 0.898 110 Q HN 0.347 nan 8.270 nan 0.000 0.426 111 A N 0.606 123.254 122.820 -0.286 0.000 1.902 111 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 111 A C 2.033 179.236 177.584 -0.635 0.000 1.181 111 A CA 1.495 53.231 52.037 -0.502 0.000 0.623 111 A CB -0.470 18.252 19.000 -0.464 0.000 0.818 111 A HN 0.393 nan 8.150 nan 0.000 0.443 112 M N -0.152 119.295 119.600 -0.254 0.000 2.080 112 M HA -0.148 4.330 4.480 -0.003 0.000 0.260 112 M C 1.932 178.131 176.300 -0.168 0.000 1.068 112 M CA 1.748 57.030 55.300 -0.031 0.000 1.109 112 M CB -1.229 31.440 32.600 0.114 0.000 1.342 112 M HN 0.414 nan 8.290 nan 0.000 0.405 113 K N -0.453 119.665 120.400 -0.470 0.000 2.152 113 K HA -0.095 4.223 4.320 -0.003 0.000 0.206 113 K C 2.023 178.463 176.600 -0.268 0.000 1.048 113 K CA 1.310 57.207 56.287 -0.650 0.000 0.933 113 K CB -0.556 31.494 32.500 -0.750 0.000 0.721 113 K HN 0.497 nan 8.250 nan 0.000 0.447 114 G N -0.206 108.409 108.800 -0.308 0.000 2.471 114 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.219 114 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.219 114 G C 0.898 175.730 174.900 -0.113 0.000 1.125 114 G CA 0.514 45.466 45.100 -0.246 0.000 0.775 114 G HN 0.220 nan 8.290 nan 0.000 0.548 115 Y N -0.634 119.678 120.300 0.020 0.000 2.490 115 Y HA 0.121 4.668 4.550 -0.004 0.000 0.285 115 Y C 2.375 178.322 175.900 0.078 0.000 1.117 115 Y CA -0.292 57.843 58.100 0.059 0.000 1.262 115 Y CB -0.676 37.832 38.460 0.078 0.000 1.043 115 Y HN 0.307 nan 8.280 nan 0.000 0.553 116 H N 0.421 119.603 119.070 0.186 0.000 2.321 116 H HA -0.249 4.305 4.556 -0.004 0.000 0.295 116 H C 2.171 177.597 175.328 0.162 0.000 1.102 116 H CA 1.781 57.963 56.048 0.223 0.000 1.266 116 H CB -0.070 29.874 29.762 0.303 0.000 1.363 116 H HN 0.338 nan 8.280 nan 0.000 0.492 117 A N 0.883 123.829 122.820 0.210 0.000 1.908 117 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 117 A C 2.755 180.374 177.584 0.059 0.000 1.181 117 A CA 1.970 54.084 52.037 0.129 0.000 0.627 117 A CB -0.724 18.349 19.000 0.121 0.000 0.818 117 A HN 0.484 nan 8.150 nan 0.000 0.445 118 M N -1.373 118.278 119.600 0.086 0.000 2.254 118 M HA -0.039 4.439 4.480 -0.003 0.000 0.265 118 M C 2.295 178.625 176.300 0.050 0.000 1.066 118 M CA 1.160 56.509 55.300 0.083 0.000 1.123 118 M CB -0.337 32.340 32.600 0.128 0.000 1.388 118 M HN 0.417 nan 8.290 nan 0.000 0.425 119 M N -0.601 119.003 119.600 0.007 0.000 2.175 119 M HA -0.162 4.316 4.480 -0.003 0.000 0.264 119 M C 2.112 178.363 176.300 -0.082 0.000 1.063 119 M CA 1.202 56.473 55.300 -0.047 0.000 1.119 119 M CB -0.410 32.120 32.600 -0.116 0.000 1.377 119 M HN 0.113 nan 8.290 nan 0.000 0.415 120 V N 0.549 120.382 119.914 -0.135 0.000 2.427 120 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 120 V C 2.170 178.236 176.094 -0.046 0.000 1.051 120 V CA 1.925 64.162 62.300 -0.104 0.000 1.048 120 V CB -0.776 30.998 31.823 -0.082 0.000 0.666 120 V HN 0.521 nan 8.190 nan 0.000 0.456 121 D N 0.494 120.887 120.400 -0.012 0.000 2.106 121 D HA -0.199 4.439 4.640 -0.003 0.000 0.191 121 D C 2.040 178.340 176.300 0.000 0.000 0.997 121 D CA 1.705 55.709 54.000 0.007 0.000 0.834 121 D CB 0.025 40.847 40.800 0.038 0.000 0.956 121 D HN 0.316 nan 8.370 nan 0.000 0.448 122 I N 1.350 121.938 120.570 0.029 0.000 2.353 122 I HA -0.131 4.037 4.170 -0.003 0.000 0.248 122 I C 2.739 178.829 176.117 -0.044 0.000 1.119 122 I CA 0.757 62.093 61.300 0.060 0.000 1.417 122 I CB -1.683 36.406 38.000 0.148 0.000 1.078 122 I HN -0.025 nan 8.210 nan 0.000 0.421 123 A N 0.796 123.577 122.820 -0.064 0.000 1.933 123 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 123 A C 2.581 180.047 177.584 -0.197 0.000 1.175 123 A CA 1.687 53.652 52.037 -0.121 0.000 0.628 123 A CB -0.947 18.002 19.000 -0.085 0.000 0.814 123 A HN 0.238 nan 8.150 nan 0.000 0.444 124 V N -0.018 119.800 119.914 -0.160 0.000 2.343 124 V HA -0.311 3.807 4.120 -0.003 0.000 0.247 124 V C 2.645 178.573 176.094 -0.276 0.000 1.051 124 V CA 2.232 64.422 62.300 -0.183 0.000 1.036 124 V CB -0.814 30.941 31.823 -0.114 0.000 0.654 124 V HN 0.642 nan 8.190 nan 0.000 0.451 125 Q N -0.857 118.752 119.800 -0.318 0.000 2.124 125 Q HA -0.237 4.101 4.340 -0.003 0.000 0.202 125 Q C 2.270 177.703 176.000 -0.945 0.000 0.977 125 Q CA 1.807 57.304 55.803 -0.509 0.000 0.850 125 Q CB -0.289 28.212 28.738 -0.396 0.000 0.901 125 Q HN 0.567 nan 8.270 nan 0.000 0.429 126 L N 0.012 120.625 121.223 -1.017 0.000 2.027 126 L HA -0.136 4.202 4.340 -0.003 0.000 0.206 126 L C 2.123 178.482 176.870 -0.852 0.000 1.074 126 L CA 1.394 55.545 54.840 -1.149 0.000 0.745 126 L CB -0.464 41.138 42.059 -0.761 0.000 0.898 126 L HN -0.054 nan 8.230 nan 0.000 0.433 127 V N -0.087 119.525 119.914 -0.503 0.000 2.343 127 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 127 V C 2.712 178.754 176.094 -0.088 0.000 1.051 127 V CA 1.763 63.949 62.300 -0.189 0.000 1.036 127 V CB -0.741 30.962 31.823 -0.200 0.000 0.654 127 V HN 0.549 nan 8.190 nan 0.000 0.451 128 Q N 0.016 119.689 119.800 -0.213 0.000 2.084 128 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 128 Q C 2.285 178.229 176.000 -0.093 0.000 0.978 128 Q CA 1.772 57.493 55.803 -0.136 0.000 0.844 128 Q CB -0.374 28.260 28.738 -0.173 0.000 0.898 128 Q HN 0.675 nan 8.270 nan 0.000 0.426 129 K N -0.152 120.125 120.400 -0.204 0.000 2.032 129 K HA -0.176 4.142 4.320 -0.003 0.000 0.209 129 K C 1.798 178.492 176.600 0.157 0.000 1.048 129 K CA 1.451 57.693 56.287 -0.074 0.000 0.927 129 K CB -0.093 32.331 32.500 -0.126 0.000 0.712 129 K HN 0.141 nan 8.250 nan 0.000 0.441 130 W N 1.832 123.068 121.300 -0.106 0.000 2.402 130 W HA -0.052 4.606 4.660 -0.004 0.000 0.286 130 W C 1.959 178.482 176.519 0.007 0.000 1.221 130 W CA 0.397 57.642 57.345 -0.167 0.000 1.257 130 W CB -0.618 28.530 29.460 -0.519 0.000 1.120 130 W HN 0.213 nan 8.180 nan 0.000 0.551 131 E N 0.101 120.538 120.200 0.394 0.000 2.204 131 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 131 E C 1.824 178.508 176.600 0.139 0.000 0.989 131 E CA 0.960 57.540 56.400 0.300 0.000 0.824 131 E CB -0.299 29.496 29.700 0.158 0.000 0.756 131 E HN 0.379 nan 8.360 nan 0.000 0.477 132 R N 0.128 120.684 120.500 0.093 0.000 2.310 132 R HA 0.189 4.527 4.340 -0.003 0.000 0.202 132 R C 0.709 177.024 176.300 0.025 0.000 0.933 132 R CA -0.154 55.971 56.100 0.041 0.000 1.054 132 R CB 0.163 30.470 30.300 0.013 0.000 0.985 132 R HN 0.033 nan 8.270 nan 0.000 0.489 133 L N 1.672 122.912 121.223 0.028 0.000 2.439 133 L HA 0.060 4.398 4.340 -0.003 0.000 0.269 133 L C 0.487 177.342 176.870 -0.026 0.000 1.179 133 L CA -0.192 54.636 54.840 -0.021 0.000 0.828 133 L CB 0.297 42.313 42.059 -0.072 0.000 1.106 133 L HN 0.147 nan 8.230 nan 0.000 0.467 134 N N 0.896 119.572 118.700 -0.040 0.000 2.408 134 N HA 0.144 4.882 4.740 -0.003 0.000 0.260 134 N C 0.784 176.266 175.510 -0.046 0.000 1.242 134 N CA 0.149 53.179 53.050 -0.033 0.000 0.959 134 N CB 1.206 39.675 38.487 -0.030 0.000 1.201 134 N HN 0.719 nan 8.380 nan 0.000 0.511 135 A N 0.718 123.517 122.820 -0.035 0.000 1.948 135 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 135 A C 1.397 178.951 177.584 -0.050 0.000 1.177 135 A CA 1.941 53.954 52.037 -0.040 0.000 0.636 135 A CB -0.507 18.477 19.000 -0.027 0.000 0.815 135 A HN 0.837 nan 8.150 nan 0.000 0.449 136 D N -0.332 120.044 120.400 -0.040 0.000 2.363 136 D HA -0.011 4.627 4.640 -0.003 0.000 0.226 136 D C 0.402 176.681 176.300 -0.034 0.000 1.020 136 D CA 0.283 54.265 54.000 -0.030 0.000 0.892 136 D CB -0.107 40.684 40.800 -0.015 0.000 0.900 136 D HN 0.607 nan 8.370 nan 0.000 0.531 137 E N 0.187 120.343 120.200 -0.074 0.000 2.267 137 E HA 0.291 4.639 4.350 -0.003 0.000 0.258 137 E C 0.318 176.825 176.600 -0.154 0.000 1.074 137 E CA -0.677 55.650 56.400 -0.121 0.000 0.915 137 E CB 1.033 30.636 29.700 -0.162 0.000 1.186 137 E HN 0.336 nan 8.360 nan 0.000 0.439 138 H N -1.236 117.705 119.070 -0.215 0.000 2.943 138 H HA 0.541 5.095 4.556 -0.003 0.000 0.323 138 H C -1.000 174.153 175.328 -0.291 0.000 1.296 138 H CA -1.004 54.856 56.048 -0.312 0.000 1.155 138 H CB 0.579 30.160 29.762 -0.302 0.000 1.882 138 H HN 0.314 nan 8.280 nan 0.000 0.553 139 I N 0.974 121.395 120.570 -0.248 0.000 2.441 139 I HA 0.156 4.324 4.170 -0.003 0.000 0.295 139 I C -0.184 175.841 176.117 -0.153 0.000 0.994 139 I CA -0.502 60.587 61.300 -0.350 0.000 1.144 139 I CB 1.960 39.508 38.000 -0.753 0.000 1.314 139 I HN 0.441 nan 8.210 nan 0.000 0.445 140 E N 5.048 125.190 120.200 -0.098 0.000 2.014 140 E HA 0.163 4.511 4.350 -0.003 0.000 0.275 140 E C 0.610 177.154 176.600 -0.093 0.000 0.997 140 E CA -0.311 56.047 56.400 -0.070 0.000 0.804 140 E CB 1.675 31.365 29.700 -0.016 0.000 1.090 140 E HN 0.443 nan 8.360 nan 0.000 0.401 141 V N 5.805 125.576 119.914 -0.239 0.000 2.223 141 V HA -0.184 3.934 4.120 -0.003 0.000 0.244 141 V C -0.799 175.286 176.094 -0.015 0.000 1.045 141 V CA 1.764 63.955 62.300 -0.182 0.000 1.000 141 V CB -1.152 30.364 31.823 -0.511 0.000 0.635 141 V HN 0.634 nan 8.190 nan 0.000 0.445 142 P HA -0.141 nan 4.420 nan 0.000 0.218 142 P C 1.252 178.561 177.300 0.016 0.000 1.149 142 P CA 1.408 64.505 63.100 -0.005 0.000 0.817 142 P CB 0.095 31.766 31.700 -0.049 0.000 0.785 143 E N 0.219 120.423 120.200 0.007 0.000 2.051 143 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 143 E C 1.870 178.485 176.600 0.025 0.000 0.991 143 E CA 1.306 57.712 56.400 0.010 0.000 0.799 143 E CB -0.840 28.863 29.700 0.004 0.000 0.748 143 E HN 0.214 nan 8.360 nan 0.000 0.449 144 D N -0.730 119.729 120.400 0.098 0.000 2.183 144 D HA -0.063 4.575 4.640 -0.003 0.000 0.203 144 D C 1.637 178.027 176.300 0.150 0.000 0.969 144 D CA 0.663 54.771 54.000 0.179 0.000 0.842 144 D CB 0.023 41.090 40.800 0.445 0.000 0.957 144 D HN 0.109 nan 8.370 nan 0.000 0.484 145 M N 0.084 119.768 119.600 0.140 0.000 2.229 145 M HA -0.057 4.421 4.480 -0.003 0.000 0.264 145 M C 2.029 178.390 176.300 0.102 0.000 1.063 145 M CA 0.995 56.373 55.300 0.131 0.000 1.114 145 M CB -1.119 31.556 32.600 0.126 0.000 1.387 145 M HN -0.094 nan 8.290 nan 0.000 0.420 146 T N 0.217 114.813 114.554 0.069 0.000 2.821 146 T HA -0.055 4.293 4.350 -0.003 0.000 0.267 146 T C 2.009 176.673 174.700 -0.060 0.000 1.046 146 T CA 0.938 63.085 62.100 0.078 0.000 1.139 146 T CB -0.029 68.885 68.868 0.076 0.000 0.871 146 T HN 0.358 nan 8.240 nan 0.000 0.454 147 R N 0.365 120.759 120.500 -0.178 0.000 2.083 147 R HA -0.027 4.311 4.340 -0.003 0.000 0.237 147 R C 2.444 178.537 176.300 -0.344 0.000 1.137 147 R CA 1.216 57.038 56.100 -0.463 0.000 0.951 147 R CB -0.618 29.082 30.300 -1.001 0.000 0.851 147 R HN 0.301 nan 8.270 nan 0.000 0.434 148 L N 0.775 121.963 121.223 -0.058 0.000 2.005 148 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 148 L C 2.543 179.497 176.870 0.141 0.000 1.072 148 L CA 2.218 57.176 54.840 0.197 0.000 0.744 148 L CB -0.528 41.673 42.059 0.236 0.000 0.895 148 L HN 0.291 nan 8.230 nan 0.000 0.433 149 T N -2.398 112.238 114.554 0.138 0.000 2.857 149 T HA -0.184 4.164 4.350 -0.003 0.000 0.266 149 T C 1.867 176.659 174.700 0.153 0.000 1.048 149 T CA 1.214 63.437 62.100 0.205 0.000 1.139 149 T CB -0.685 68.347 68.868 0.274 0.000 0.874 149 T HN 0.287 nan 8.240 nan 0.000 0.455 150 L N 1.786 122.958 121.223 -0.086 0.000 2.056 150 L HA 0.041 4.379 4.340 -0.003 0.000 0.207 150 L C 1.801 178.578 176.870 -0.154 0.000 1.078 150 L CA 1.939 56.511 54.840 -0.448 0.000 0.749 150 L CB -0.813 40.685 42.059 -0.934 0.000 0.901 150 L HN 0.073 nan 8.230 nan 0.000 0.433 151 D N -1.218 119.173 120.400 -0.015 0.000 2.178 151 D HA -0.139 4.499 4.640 -0.003 0.000 0.202 151 D C 2.074 178.518 176.300 0.239 0.000 0.974 151 D CA 1.554 55.668 54.000 0.190 0.000 0.841 151 D CB -0.118 40.792 40.800 0.183 0.000 0.953 151 D HN 0.358 nan 8.370 nan 0.000 0.478 152 T N 0.414 115.098 114.554 0.216 0.000 2.737 152 T HA -0.109 4.239 4.350 -0.003 0.000 0.265 152 T C 1.885 176.787 174.700 0.337 0.000 1.038 152 T CA 0.443 62.694 62.100 0.251 0.000 1.144 152 T CB -0.165 68.843 68.868 0.234 0.000 0.866 152 T HN 0.068 nan 8.240 nan 0.000 0.434 153 I N 1.522 122.302 120.570 0.350 0.000 2.439 153 I HA 0.085 4.253 4.170 -0.003 0.000 0.251 153 I C 2.379 178.745 176.117 0.416 0.000 1.139 153 I CA 0.849 62.352 61.300 0.338 0.000 1.438 153 I CB -0.838 37.339 38.000 0.295 0.000 1.085 153 I HN 0.231 nan 8.210 nan 0.000 0.427 154 G N 0.418 109.503 108.800 0.476 0.000 2.421 154 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.216 154 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.216 154 G C 1.587 176.734 174.900 0.412 0.000 1.171 154 G CA 1.075 46.538 45.100 0.604 0.000 0.775 154 G HN 0.408 nan 8.290 nan 0.000 0.543 155 L N 0.509 121.907 121.223 0.291 0.000 2.023 155 L HA 0.060 4.398 4.340 -0.003 0.000 0.205 155 L C 2.870 179.839 176.870 0.166 0.000 1.073 155 L CA 1.548 56.504 54.840 0.193 0.000 0.745 155 L CB -0.849 41.304 42.059 0.157 0.000 0.900 155 L HN 0.266 nan 8.230 nan 0.000 0.435 156 C N -0.131 119.273 119.300 0.174 0.000 2.429 156 C HA -0.014 4.444 4.460 -0.003 0.000 0.277 156 C C 2.661 177.631 174.990 -0.035 0.000 1.262 156 C CA 0.736 59.832 59.018 0.130 0.000 1.733 156 C CB -1.857 25.960 27.740 0.128 0.000 2.010 156 C HN 0.750 nan 8.230 nan 0.000 0.483 157 G N -1.433 107.269 108.800 -0.163 0.000 2.492 157 G HA2 0.083 4.041 3.960 -0.003 0.000 0.214 157 G HA3 0.083 4.041 3.960 -0.003 0.000 0.214 157 G C 0.935 175.255 174.900 -0.966 0.000 1.147 157 G CA 0.488 45.202 45.100 -0.643 0.000 0.809 157 G HN 0.536 nan 8.290 nan 0.000 0.533 158 F N -0.950 119.029 119.950 0.049 0.000 2.838 158 F HA 0.341 4.866 4.527 -0.003 0.000 0.329 158 F C 0.843 176.680 175.800 0.063 0.000 1.116 158 F CA -0.898 57.124 58.000 0.037 0.000 1.155 158 F CB 0.074 39.078 39.000 0.006 0.000 1.106 158 F HN 0.022 nan 8.300 nan 0.000 0.538 159 N N 1.186 119.990 118.700 0.173 0.000 2.710 159 N HA -0.317 4.421 4.740 -0.003 0.000 0.249 159 N C -1.063 174.534 175.510 0.145 0.000 1.059 159 N CA 0.533 53.660 53.050 0.128 0.000 0.720 159 N CB -1.467 37.069 38.487 0.082 0.000 0.983 159 N HN 0.505 nan 8.380 nan 0.000 0.544 160 Y N 0.131 120.438 120.300 0.012 0.000 2.376 160 Y HA 0.542 5.090 4.550 -0.004 0.000 0.340 160 Y C -0.031 175.766 175.900 -0.171 0.000 0.965 160 Y CA -1.022 57.000 58.100 -0.129 0.000 1.078 160 Y CB 1.024 39.330 38.460 -0.257 0.000 1.193 160 Y HN 0.025 nan 8.280 nan 0.000 0.452 161 R N 6.052 126.096 120.500 -0.760 0.000 2.215 161 R HA 0.214 4.552 4.340 -0.003 0.000 0.336 161 R C -0.124 175.822 176.300 -0.590 0.000 0.996 161 R CA -0.320 55.506 56.100 -0.457 0.000 0.847 161 R CB 0.469 30.613 30.300 -0.259 0.000 1.127 161 R HN 0.775 nan 8.270 nan 0.000 0.465 162 F N 1.357 121.201 119.950 -0.176 0.000 2.407 162 F HA -0.060 4.465 4.527 -0.003 0.000 0.299 162 F C 0.795 176.622 175.800 0.045 0.000 1.097 162 F CA 0.374 58.333 58.000 -0.068 0.000 1.422 162 F CB 0.053 38.946 39.000 -0.179 0.000 1.067 162 F HN 0.538 nan 8.300 nan 0.000 0.539 163 N N 0.295 119.114 118.700 0.199 0.000 2.714 163 N HA -0.206 4.532 4.740 -0.003 0.000 0.252 163 N C 1.057 176.765 175.510 0.329 0.000 1.014 163 N CA 0.839 54.058 53.050 0.282 0.000 0.735 163 N CB -1.290 37.251 38.487 0.089 0.000 0.924 163 N HN 0.162 nan 8.380 nan 0.000 0.540 164 S N -0.921 114.886 115.700 0.178 0.000 2.419 164 S HA -0.023 4.445 4.470 -0.003 0.000 0.233 164 S C 1.295 175.805 174.600 -0.151 0.000 1.016 164 S CA 0.615 58.804 58.200 -0.019 0.000 0.974 164 S CB -0.076 62.972 63.200 -0.253 0.000 0.786 164 S HN 0.435 nan 8.310 nan 0.000 0.492 165 F N -0.193 119.811 119.950 0.089 0.000 2.802 165 F HA 0.166 4.691 4.527 -0.004 0.000 0.300 165 F C 0.918 176.583 175.800 -0.225 0.000 1.168 165 F CA 0.113 58.061 58.000 -0.086 0.000 1.433 165 F CB -0.368 38.526 39.000 -0.178 0.000 1.115 165 F HN 0.229 nan 8.300 nan 0.000 0.582 166 Y N -0.414 119.970 120.300 0.139 0.000 2.468 166 Y HA 0.266 4.814 4.550 -0.004 0.000 0.268 166 Y C 0.424 176.357 175.900 0.056 0.000 1.177 166 Y CA -0.242 57.914 58.100 0.093 0.000 1.265 166 Y CB 0.017 38.519 38.460 0.071 0.000 1.103 166 Y HN -0.240 nan 8.280 nan 0.000 0.522 167 R N 0.580 121.159 120.500 0.131 0.000 2.599 167 R HA 0.188 4.526 4.340 -0.003 0.000 0.295 167 R C 0.032 176.353 176.300 0.035 0.000 0.963 167 R CA -0.382 55.763 56.100 0.076 0.000 0.883 167 R CB 1.104 31.444 30.300 0.066 0.000 1.171 167 R HN 0.148 nan 8.270 nan 0.000 0.450 168 D N 0.694 121.110 120.400 0.026 0.000 2.346 168 D HA -0.043 4.595 4.640 -0.003 0.000 0.206 168 D C 0.016 176.318 176.300 0.004 0.000 1.001 168 D CA 0.505 54.513 54.000 0.013 0.000 0.871 168 D CB 0.619 41.424 40.800 0.009 0.000 0.943 168 D HN 0.214 nan 8.370 nan 0.000 0.518 169 Q N 0.724 120.526 119.800 0.004 0.000 2.297 169 Q HA 0.456 4.794 4.340 -0.003 0.000 0.269 169 Q C -2.474 173.527 176.000 0.002 0.000 1.051 169 Q CA -2.021 53.782 55.803 -0.001 0.000 0.869 169 Q CB 1.572 30.307 28.738 -0.005 0.000 1.346 169 Q HN -0.033 nan 8.270 nan 0.000 0.457 170 P HA -0.010 nan 4.420 nan 0.000 0.267 170 P C -0.665 176.665 177.300 0.050 0.000 1.200 170 P CA 0.169 63.281 63.100 0.020 0.000 0.772 170 P CB 0.296 32.004 31.700 0.013 0.000 0.855 171 H N 3.896 122.957 119.070 -0.014 0.000 2.871 171 H HA 0.035 4.589 4.556 -0.003 0.000 0.355 171 H C -1.395 173.963 175.328 0.050 0.000 1.092 171 H CA -0.765 55.303 56.048 0.033 0.000 1.420 171 H CB 0.385 30.169 29.762 0.036 0.000 1.400 171 H HN 0.348 nan 8.280 nan 0.000 0.604 172 P HA -0.221 nan 4.420 nan 0.000 0.216 172 P C 1.118 178.546 177.300 0.212 0.000 1.154 172 P CA 1.356 64.472 63.100 0.027 0.000 0.865 172 P CB -0.077 31.577 31.700 -0.077 0.000 0.789 173 F N -0.140 120.064 119.950 0.424 0.000 2.134 173 F HA -0.195 4.330 4.527 -0.004 0.000 0.299 173 F C 1.939 177.752 175.800 0.022 0.000 1.097 173 F CA 1.358 59.459 58.000 0.168 0.000 1.264 173 F CB -0.515 38.528 39.000 0.072 0.000 1.001 173 F HN -0.222 nan 8.300 nan 0.000 0.479 174 I N -0.020 120.642 120.570 0.154 0.000 2.202 174 I HA -0.256 3.912 4.170 -0.003 0.000 0.242 174 I C 2.342 178.423 176.117 -0.061 0.000 1.091 174 I CA 1.660 62.970 61.300 0.015 0.000 1.368 174 I CB -1.842 36.188 38.000 0.050 0.000 1.058 174 I HN 0.144 nan 8.210 nan 0.000 0.410 175 T N 0.636 115.172 114.554 -0.030 0.000 2.720 175 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 175 T C 2.173 176.804 174.700 -0.115 0.000 1.037 175 T CA 1.876 63.943 62.100 -0.056 0.000 1.144 175 T CB -0.145 68.702 68.868 -0.034 0.000 0.864 175 T HN 0.253 nan 8.240 nan 0.000 0.444 176 S N 0.724 116.318 115.700 -0.177 0.000 2.387 176 S HA 0.065 4.533 4.470 -0.003 0.000 0.226 176 S C 1.997 176.376 174.600 -0.368 0.000 1.026 176 S CA 0.836 58.882 58.200 -0.257 0.000 0.972 176 S CB -0.315 62.713 63.200 -0.286 0.000 0.814 176 S HN 0.458 nan 8.310 nan 0.000 0.477 177 M N 1.336 120.652 119.600 -0.474 0.000 2.086 177 M HA -0.112 4.366 4.480 -0.003 0.000 0.261 177 M C 1.892 178.050 176.300 -0.236 0.000 1.067 177 M CA 1.636 56.656 55.300 -0.467 0.000 1.116 177 M CB -0.366 31.970 32.600 -0.440 0.000 1.348 177 M HN 0.152 nan 8.290 nan 0.000 0.407 178 V N 0.563 120.389 119.914 -0.146 0.000 2.332 178 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 178 V C 2.476 178.536 176.094 -0.056 0.000 1.055 178 V CA 2.270 64.528 62.300 -0.071 0.000 1.038 178 V CB -0.942 30.854 31.823 -0.045 0.000 0.651 178 V HN 0.546 nan 8.190 nan 0.000 0.450 179 R N -0.238 120.218 120.500 -0.075 0.000 2.115 179 R HA -0.075 4.263 4.340 -0.003 0.000 0.230 179 R C 2.241 178.551 176.300 0.017 0.000 1.111 179 R CA 1.347 57.427 56.100 -0.033 0.000 0.976 179 R CB -0.346 29.928 30.300 -0.044 0.000 0.870 179 R HN 0.520 nan 8.270 nan 0.000 0.445 180 A N 0.474 123.269 122.820 -0.042 0.000 1.897 180 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 180 A C 2.053 179.785 177.584 0.246 0.000 1.181 180 A CA 0.844 52.939 52.037 0.096 0.000 0.620 180 A CB -0.368 18.360 19.000 -0.453 0.000 0.821 180 A HN 0.291 nan 8.150 nan 0.000 0.443 181 L N -0.663 120.626 121.223 0.110 0.000 2.093 181 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 181 L C 2.348 179.275 176.870 0.096 0.000 1.085 181 L CA 1.734 56.663 54.840 0.148 0.000 0.755 181 L CB -0.495 41.608 42.059 0.073 0.000 0.904 181 L HN 0.446 nan 8.230 nan 0.000 0.435 182 D N -0.029 120.402 120.400 0.051 0.000 2.117 182 D HA -0.252 4.386 4.640 -0.003 0.000 0.198 182 D C 2.043 178.346 176.300 0.004 0.000 0.982 182 D CA 1.073 55.086 54.000 0.022 0.000 0.828 182 D CB 0.212 41.016 40.800 0.005 0.000 0.967 182 D HN 0.196 nan 8.370 nan 0.000 0.464 183 E N 0.202 120.408 120.200 0.010 0.000 2.077 183 E HA -0.092 4.256 4.350 -0.003 0.000 0.193 183 E C 1.855 178.340 176.600 -0.192 0.000 0.989 183 E CA 1.558 57.898 56.400 -0.101 0.000 0.800 183 E CB -0.632 29.009 29.700 -0.099 0.000 0.746 183 E HN 0.262 nan 8.360 nan 0.000 0.452 184 A N 0.782 123.569 122.820 -0.055 0.000 1.902 184 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 184 A C 2.394 180.030 177.584 0.087 0.000 1.181 184 A CA 1.872 53.921 52.037 0.020 0.000 0.623 184 A CB -0.694 18.453 19.000 0.246 0.000 0.818 184 A HN 0.489 nan 8.150 nan 0.000 0.443 185 M N -0.402 119.232 119.600 0.057 0.000 2.099 185 M HA -0.146 4.332 4.480 -0.003 0.000 0.262 185 M C 2.101 178.403 176.300 0.003 0.000 1.067 185 M CA 2.002 57.331 55.300 0.048 0.000 1.124 185 M CB -0.359 32.258 32.600 0.029 0.000 1.353 185 M HN 0.619 nan 8.290 nan 0.000 0.410 186 N N 0.503 119.174 118.700 -0.049 0.000 2.223 186 N HA -0.230 4.508 4.740 -0.003 0.000 0.185 186 N C 1.660 177.081 175.510 -0.149 0.000 1.016 186 N CA 1.187 54.188 53.050 -0.083 0.000 0.863 186 N CB -0.103 38.329 38.487 -0.091 0.000 0.983 186 N HN 0.407 nan 8.380 nan 0.000 0.429 187 K N 0.872 121.128 120.400 -0.239 0.000 2.283 187 K HA -0.014 4.304 4.320 -0.003 0.000 0.202 187 K C 2.073 178.595 176.600 -0.129 0.000 1.048 187 K CA 0.300 56.346 56.287 -0.401 0.000 0.948 187 K CB 0.045 32.015 32.500 -0.884 0.000 0.742 187 K HN 0.201 nan 8.250 nan 0.000 0.458 188 L N 1.110 122.382 121.223 0.082 0.000 2.127 188 L HA -0.235 4.103 4.340 -0.003 0.000 0.211 188 L C 2.547 179.465 176.870 0.079 0.000 1.089 188 L CA 1.520 56.463 54.840 0.172 0.000 0.757 188 L CB -0.419 41.708 42.059 0.113 0.000 0.899 188 L HN 0.406 nan 8.230 nan 0.000 0.434 189 Q N 0.193 119.998 119.800 0.008 0.000 2.424 189 Q HA -0.003 4.335 4.340 -0.003 0.000 0.204 189 Q C 0.576 176.560 176.000 -0.027 0.000 0.933 189 Q CA 0.009 55.812 55.803 0.000 0.000 0.929 189 Q CB 0.068 28.796 28.738 -0.017 0.000 1.037 189 Q HN 0.379 nan 8.270 nan 0.000 0.511 190 R N 1.057 121.501 120.500 -0.093 0.000 2.343 190 R HA 0.219 4.557 4.340 -0.003 0.000 0.326 190 R C 0.731 177.005 176.300 -0.043 0.000 1.055 190 R CA 0.331 56.351 56.100 -0.134 0.000 0.961 190 R CB 0.739 30.779 30.300 -0.434 0.000 0.978 190 R HN 0.306 nan 8.270 nan 0.000 0.443 191 A N 3.962 126.791 122.820 0.015 0.000 1.969 191 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 191 A C 0.541 178.153 177.584 0.046 0.000 1.169 191 A CA 0.974 53.032 52.037 0.034 0.000 0.635 191 A CB 0.165 19.187 19.000 0.037 0.000 0.810 191 A HN 0.654 nan 8.150 nan 0.000 0.445 192 N N -0.390 118.355 118.700 0.075 0.000 2.750 192 N HA 0.180 4.918 4.740 -0.003 0.000 0.253 192 N C -2.484 173.108 175.510 0.136 0.000 1.408 192 N CA -0.991 52.118 53.050 0.098 0.000 0.780 192 N CB 1.264 39.817 38.487 0.110 0.000 1.191 192 N HN 0.202 nan 8.380 nan 0.000 0.511 193 P HA -0.097 nan 4.420 nan 0.000 0.223 193 P C 0.156 177.479 177.300 0.040 0.000 1.144 193 P CA 1.175 64.195 63.100 -0.133 0.000 0.783 193 P CB 0.560 32.152 31.700 -0.179 0.000 0.771 194 D N -0.628 119.826 120.400 0.091 0.000 2.340 194 D HA 0.009 4.647 4.640 -0.003 0.000 0.217 194 D C 0.497 176.866 176.300 0.116 0.000 1.081 194 D CA 0.107 54.162 54.000 0.093 0.000 0.842 194 D CB -0.189 40.644 40.800 0.054 0.000 0.934 194 D HN 0.214 nan 8.370 nan 0.000 0.511 195 D N 1.282 121.789 120.400 0.177 0.000 2.455 195 D HA -0.011 4.627 4.640 -0.003 0.000 0.241 195 D C -1.584 174.723 176.300 0.012 0.000 1.138 195 D CA -1.507 52.534 54.000 0.067 0.000 0.877 195 D CB 2.107 42.914 40.800 0.012 0.000 1.187 195 D HN -0.106 nan 8.370 nan 0.000 0.451 196 P HA -0.118 nan 4.420 nan 0.000 0.220 196 P C 0.784 178.021 177.300 -0.106 0.000 1.144 196 P CA 1.146 64.222 63.100 -0.040 0.000 0.800 196 P CB 0.133 31.811 31.700 -0.037 0.000 0.772 197 A N -1.904 120.770 122.820 -0.243 0.000 2.125 197 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 197 A C 1.043 178.368 177.584 -0.432 0.000 1.156 197 A CA 1.257 53.063 52.037 -0.385 0.000 0.671 197 A CB -1.385 17.276 19.000 -0.566 0.000 0.794 197 A HN 0.220 nan 8.150 nan 0.000 0.459 198 Y N -0.282 119.997 120.300 -0.036 0.000 2.555 198 Y HA 0.126 4.674 4.550 -0.003 0.000 0.259 198 Y C 1.196 177.072 175.900 -0.040 0.000 1.179 198 Y CA -0.828 57.242 58.100 -0.050 0.000 1.230 198 Y CB 0.002 38.418 38.460 -0.075 0.000 1.146 198 Y HN 0.257 nan 8.280 nan 0.000 0.526 199 D N 0.515 120.954 120.400 0.065 0.000 2.144 199 D HA -0.168 4.470 4.640 -0.003 0.000 0.199 199 D C 1.911 178.239 176.300 0.047 0.000 0.984 199 D CA 1.125 55.154 54.000 0.049 0.000 0.834 199 D CB 0.237 41.050 40.800 0.021 0.000 0.955 199 D HN 0.269 nan 8.370 nan 0.000 0.465 200 E N 0.905 121.127 120.200 0.037 0.000 2.072 200 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 200 E C 1.759 178.389 176.600 0.050 0.000 0.985 200 E CA 0.405 56.826 56.400 0.034 0.000 0.801 200 E CB -0.255 29.456 29.700 0.019 0.000 0.750 200 E HN 0.251 nan 8.360 nan 0.000 0.452 201 N N 0.849 119.587 118.700 0.064 0.000 2.104 201 N HA -0.155 4.583 4.740 -0.003 0.000 0.190 201 N C 1.716 177.259 175.510 0.056 0.000 1.024 201 N CA 1.080 54.159 53.050 0.049 0.000 0.853 201 N CB -0.132 38.377 38.487 0.036 0.000 1.008 201 N HN 0.224 nan 8.380 nan 0.000 0.424 202 K N 0.833 121.268 120.400 0.059 0.000 2.057 202 K HA -0.055 4.263 4.320 -0.003 0.000 0.206 202 K C 2.185 178.867 176.600 0.137 0.000 1.050 202 K CA 0.597 56.940 56.287 0.094 0.000 0.935 202 K CB -0.058 32.483 32.500 0.068 0.000 0.715 202 K HN 0.123 nan 8.250 nan 0.000 0.439 203 R N 1.331 121.884 120.500 0.089 0.000 2.073 203 R HA -0.222 4.116 4.340 -0.003 0.000 0.234 203 R C 2.409 178.752 176.300 0.072 0.000 1.134 203 R CA 1.871 58.013 56.100 0.070 0.000 0.952 203 R CB -0.077 30.250 30.300 0.044 0.000 0.850 203 R HN 0.091 nan 8.270 nan 0.000 0.433 204 Q N -0.083 119.763 119.800 0.076 0.000 2.084 204 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 204 Q C 1.750 177.807 176.000 0.096 0.000 0.978 204 Q CA 1.810 57.651 55.803 0.063 0.000 0.844 204 Q CB -0.517 28.255 28.738 0.057 0.000 0.898 204 Q HN 0.368 nan 8.270 nan 0.000 0.426 205 F N 0.613 120.543 119.950 -0.034 0.000 2.095 205 F HA -0.220 4.305 4.527 -0.004 0.000 0.298 205 F C 2.024 177.804 175.800 -0.033 0.000 1.104 205 F CA 1.777 59.753 58.000 -0.040 0.000 1.232 205 F CB -0.273 38.715 39.000 -0.020 0.000 0.987 205 F HN 0.156 nan 8.300 nan 0.000 0.475 206 Q N 0.256 120.092 119.800 0.060 0.000 2.170 206 Q HA -0.240 4.098 4.340 -0.003 0.000 0.203 206 Q C 2.239 178.189 176.000 -0.084 0.000 0.976 206 Q CA 1.750 57.530 55.803 -0.039 0.000 0.858 206 Q CB -0.689 28.076 28.738 0.044 0.000 0.907 206 Q HN 0.661 nan 8.270 nan 0.000 0.433 207 E N 0.594 120.763 120.200 -0.052 0.000 2.106 207 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 207 E C 1.021 177.553 176.600 -0.114 0.000 0.984 207 E CA 1.025 57.389 56.400 -0.060 0.000 0.806 207 E CB 0.218 29.900 29.700 -0.031 0.000 0.750 207 E HN 0.240 nan 8.360 nan 0.000 0.458 208 D N 0.483 120.782 120.400 -0.168 0.000 2.149 208 D HA -0.097 4.541 4.640 -0.003 0.000 0.201 208 D C 2.084 178.180 176.300 -0.340 0.000 0.972 208 D CA 0.734 54.585 54.000 -0.249 0.000 0.835 208 D CB -0.052 40.581 40.800 -0.278 0.000 0.966 208 D HN 0.331 nan 8.370 nan 0.000 0.476 209 I N 1.030 121.365 120.570 -0.393 0.000 2.286 209 I HA -0.239 3.929 4.170 -0.003 0.000 0.248 209 I C 2.485 178.498 176.117 -0.174 0.000 1.115 209 I CA 0.952 62.043 61.300 -0.349 0.000 1.392 209 I CB -0.107 37.695 38.000 -0.331 0.000 1.065 209 I HN -0.072 nan 8.210 nan 0.000 0.418 210 K N 0.968 121.291 120.400 -0.129 0.000 2.097 210 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 210 K C 2.076 178.644 176.600 -0.053 0.000 1.049 210 K CA 1.199 57.446 56.287 -0.067 0.000 0.933 210 K CB 0.072 32.543 32.500 -0.048 0.000 0.717 210 K HN 0.083 nan 8.250 nan 0.000 0.442 211 V N 1.575 121.444 119.914 -0.076 0.000 2.295 211 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 211 V C 2.377 178.481 176.094 0.017 0.000 1.049 211 V CA 1.948 64.227 62.300 -0.035 0.000 1.024 211 V CB -0.336 31.446 31.823 -0.069 0.000 0.648 211 V HN 0.411 nan 8.190 nan 0.000 0.447 212 M N -0.361 119.201 119.600 -0.063 0.000 2.117 212 M HA -0.168 4.310 4.480 -0.003 0.000 0.262 212 M C 2.117 178.510 176.300 0.154 0.000 1.065 212 M CA 1.671 57.020 55.300 0.082 0.000 1.114 212 M CB -0.643 31.871 32.600 -0.143 0.000 1.361 212 M HN 0.394 nan 8.290 nan 0.000 0.408 213 N N 0.485 119.211 118.700 0.043 0.000 2.244 213 N HA -0.137 4.601 4.740 -0.003 0.000 0.183 213 N C 1.100 176.614 175.510 0.007 0.000 1.016 213 N CA 1.245 54.307 53.050 0.021 0.000 0.866 213 N CB -0.263 38.221 38.487 -0.006 0.000 0.980 213 N HN 0.322 nan 8.380 nan 0.000 0.430 214 D N 1.127 121.537 120.400 0.017 0.000 2.144 214 D HA -0.117 4.521 4.640 -0.003 0.000 0.199 214 D C 2.049 178.351 176.300 0.002 0.000 0.984 214 D CA 0.378 54.383 54.000 0.008 0.000 0.834 214 D CB -0.196 40.616 40.800 0.019 0.000 0.955 214 D HN 0.193 nan 8.370 nan 0.000 0.465 215 L N 0.266 121.516 121.223 0.044 0.000 2.056 215 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 215 L C 2.187 178.944 176.870 -0.189 0.000 1.078 215 L CA 0.977 55.803 54.840 -0.023 0.000 0.749 215 L CB -0.151 41.982 42.059 0.124 0.000 0.901 215 L HN -0.157 nan 8.230 nan 0.000 0.433 216 V N 0.261 120.102 119.914 -0.122 0.000 2.324 216 V HA -0.335 3.783 4.120 -0.003 0.000 0.250 216 V C 2.218 178.210 176.094 -0.169 0.000 1.060 216 V CA 2.054 64.247 62.300 -0.179 0.000 1.042 216 V CB -0.873 30.896 31.823 -0.089 0.000 0.650 216 V HN 0.514 nan 8.190 nan 0.000 0.450 217 D N -0.031 120.303 120.400 -0.110 0.000 2.123 217 D HA -0.158 4.480 4.640 -0.003 0.000 0.196 217 D C 2.248 178.483 176.300 -0.109 0.000 0.992 217 D CA 1.228 55.175 54.000 -0.088 0.000 0.833 217 D CB -0.233 40.535 40.800 -0.053 0.000 0.954 217 D HN 0.455 nan 8.370 nan 0.000 0.455 218 K N 0.208 120.521 120.400 -0.144 0.000 2.097 218 K HA -0.034 4.284 4.320 -0.003 0.000 0.205 218 K C 2.344 178.811 176.600 -0.223 0.000 1.050 218 K CA 0.516 56.718 56.287 -0.142 0.000 0.938 218 K CB -0.020 32.412 32.500 -0.114 0.000 0.718 218 K HN 0.195 nan 8.250 nan 0.000 0.442 219 I N 1.087 121.403 120.570 -0.422 0.000 2.226 219 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 219 I C 2.292 178.322 176.117 -0.145 0.000 1.100 219 I CA 1.263 62.314 61.300 -0.415 0.000 1.374 219 I CB -0.208 37.456 38.000 -0.559 0.000 1.057 219 I HN 0.112 nan 8.210 nan 0.000 0.413 220 I N 0.612 121.109 120.570 -0.121 0.000 2.226 220 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 220 I C 2.791 178.889 176.117 -0.032 0.000 1.100 220 I CA 1.318 62.587 61.300 -0.052 0.000 1.374 220 I CB -0.434 37.536 38.000 -0.051 0.000 1.057 220 I HN 0.180 nan 8.210 nan 0.000 0.413 221 A N 0.152 122.948 122.820 -0.040 0.000 1.902 221 A HA -0.287 4.031 4.320 -0.003 0.000 0.217 221 A C 2.139 179.723 177.584 -0.001 0.000 1.181 221 A CA 2.105 54.131 52.037 -0.018 0.000 0.623 221 A CB -0.665 18.324 19.000 -0.018 0.000 0.818 221 A HN 0.433 nan 8.150 nan 0.000 0.443 222 D N -0.523 119.883 120.400 0.011 0.000 2.117 222 D HA -0.186 4.452 4.640 -0.003 0.000 0.197 222 D C 2.132 178.452 176.300 0.034 0.000 0.987 222 D CA 1.406 55.431 54.000 0.041 0.000 0.829 222 D CB -0.106 40.759 40.800 0.109 0.000 0.961 222 D HN 0.271 nan 8.370 nan 0.000 0.460 223 R N 1.567 122.086 120.500 0.032 0.000 2.081 223 R HA -0.070 4.268 4.340 -0.003 0.000 0.235 223 R C 2.166 178.474 176.300 0.013 0.000 1.131 223 R CA 1.636 57.754 56.100 0.030 0.000 0.960 223 R CB -0.597 29.725 30.300 0.037 0.000 0.856 223 R HN 0.080 nan 8.270 nan 0.000 0.436 224 K N -0.785 119.619 120.400 0.006 0.000 2.209 224 K HA -0.036 4.282 4.320 -0.003 0.000 0.204 224 K C 1.047 177.647 176.600 -0.000 0.000 1.048 224 K CA 1.401 57.688 56.287 0.000 0.000 0.940 224 K CB -0.070 32.428 32.500 -0.003 0.000 0.729 224 K HN 0.265 nan 8.250 nan 0.000 0.451 225 A N 0.324 123.146 122.820 0.003 0.000 2.348 225 A HA 0.124 4.442 4.320 -0.003 0.000 0.224 225 A C 0.506 178.091 177.584 0.002 0.000 1.227 225 A CA -0.218 51.820 52.037 0.002 0.000 0.885 225 A CB 0.205 19.206 19.000 0.002 0.000 0.933 225 A HN 0.212 nan 8.150 nan 0.000 0.506 226 S N -0.096 115.606 115.700 0.005 0.000 2.562 226 S HA 0.378 4.846 4.470 -0.003 0.000 0.281 226 S C 1.014 175.613 174.600 -0.002 0.000 1.333 226 S CA 0.398 58.600 58.200 0.004 0.000 1.052 226 S CB 0.722 63.927 63.200 0.008 0.000 0.884 226 S HN 0.609 nan 8.310 nan 0.000 0.506 227 G N 2.036 110.834 108.800 -0.004 0.000 3.936 227 G HA2 0.557 4.515 3.960 -0.003 0.000 0.296 227 G HA3 0.557 4.515 3.960 -0.003 0.000 0.296 227 G C -0.074 174.822 174.900 -0.007 0.000 1.121 227 G CA 0.342 45.438 45.100 -0.006 0.000 0.899 227 G HN 0.962 nan 8.290 nan 0.000 0.542 228 E N -1.756 118.441 120.200 -0.006 0.000 2.393 228 E HA 0.818 5.166 4.350 -0.003 0.000 0.273 228 E C -0.656 175.939 176.600 -0.009 0.000 0.918 228 E CA -0.523 55.873 56.400 -0.007 0.000 0.773 228 E CB 0.659 30.358 29.700 -0.003 0.000 1.275 228 E HN 0.723 nan 8.360 nan 0.000 0.451 229 Q N 0.553 120.345 119.800 -0.013 0.000 2.360 229 Q HA 0.632 4.970 4.340 -0.003 0.000 0.254 229 Q C -0.052 175.936 176.000 -0.020 0.000 0.975 229 Q CA -0.444 55.346 55.803 -0.020 0.000 0.912 229 Q CB 0.745 29.468 28.738 -0.025 0.000 1.212 229 Q HN 0.618 nan 8.270 nan 0.000 0.452 230 S N 1.349 117.036 115.700 -0.021 0.000 2.565 230 S HA 0.591 5.059 4.470 -0.003 0.000 0.290 230 S C -0.718 173.859 174.600 -0.039 0.000 1.150 230 S CA -0.379 57.811 58.200 -0.018 0.000 1.058 230 S CB 1.328 64.525 63.200 -0.004 0.000 1.032 230 S HN 0.846 nan 8.310 nan 0.000 0.510 231 D N 1.494 121.873 120.400 -0.034 0.000 2.735 231 D HA 0.277 4.915 4.640 -0.003 0.000 0.291 231 D C -0.973 175.330 176.300 0.005 0.000 1.205 231 D CA -0.461 53.509 54.000 -0.050 0.000 0.777 231 D CB 0.018 40.782 40.800 -0.059 0.000 1.234 231 D HN 0.501 nan 8.370 nan 0.000 0.520 232 D N -0.511 119.901 120.400 0.020 0.000 2.668 232 D HA 0.148 4.786 4.640 -0.003 0.000 0.249 232 D C 1.286 177.609 176.300 0.038 0.000 1.150 232 D CA -0.772 53.259 54.000 0.051 0.000 1.090 232 D CB 0.161 40.972 40.800 0.019 0.000 1.244 232 D HN 0.054 nan 8.370 nan 0.000 0.636 233 L N -0.520 120.606 121.223 -0.161 0.000 2.042 233 L HA -0.042 4.296 4.340 -0.003 0.000 0.210 233 L C 2.011 178.720 176.870 -0.268 0.000 1.076 233 L CA 1.539 56.175 54.840 -0.340 0.000 0.749 233 L CB -0.956 40.702 42.059 -0.669 0.000 0.893 233 L HN 0.522 nan 8.230 nan 0.000 0.432 234 L N -1.042 119.982 121.223 -0.332 0.000 2.083 234 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 234 L C 2.318 179.167 176.870 -0.035 0.000 1.083 234 L CA 2.328 57.105 54.840 -0.104 0.000 0.752 234 L CB -1.092 40.984 42.059 0.028 0.000 0.899 234 L HN 0.343 nan 8.230 nan 0.000 0.433 235 T N -1.366 113.157 114.554 -0.052 0.000 2.684 235 T HA -0.224 4.124 4.350 -0.003 0.000 0.267 235 T C 1.691 176.306 174.700 -0.143 0.000 1.036 235 T CA 1.988 64.030 62.100 -0.097 0.000 1.148 235 T CB -0.451 68.329 68.868 -0.147 0.000 0.863 235 T HN 0.506 nan 8.240 nan 0.000 0.436 236 H N 0.481 119.488 119.070 -0.106 0.000 2.389 236 H HA 0.155 4.710 4.556 -0.002 0.000 0.299 236 H C 2.301 177.586 175.328 -0.073 0.000 1.081 236 H CA 1.199 57.190 56.048 -0.096 0.000 1.345 236 H CB -0.305 29.381 29.762 -0.127 0.000 1.393 236 H HN 0.267 nan 8.280 nan 0.000 0.520 237 M N -0.248 119.376 119.600 0.041 0.000 2.117 237 M HA -0.147 4.331 4.480 -0.003 0.000 0.262 237 M C 1.805 178.121 176.300 0.027 0.000 1.065 237 M CA 1.488 56.808 55.300 0.033 0.000 1.114 237 M CB -0.171 32.458 32.600 0.049 0.000 1.361 237 M HN 0.222 nan 8.290 nan 0.000 0.408 238 L N -0.618 120.610 121.223 0.009 0.000 2.179 238 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 238 L C 1.197 178.055 176.870 -0.019 0.000 1.096 238 L CA 1.180 56.019 54.840 -0.001 0.000 0.779 238 L CB -0.407 41.648 42.059 -0.006 0.000 0.922 238 L HN 0.393 nan 8.230 nan 0.000 0.443 239 N N -1.219 117.454 118.700 -0.046 0.000 2.239 239 N HA 0.089 4.827 4.740 -0.003 0.000 0.208 239 N C 0.822 176.296 175.510 -0.059 0.000 1.200 239 N CA 0.107 53.120 53.050 -0.061 0.000 0.895 239 N CB 0.431 38.859 38.487 -0.098 0.000 1.085 239 N HN 0.125 nan 8.380 nan 0.000 0.500 240 G N 0.918 109.687 108.800 -0.051 0.000 2.432 240 G HA2 0.199 4.157 3.960 -0.003 0.000 0.239 240 G HA3 0.199 4.157 3.960 -0.003 0.000 0.239 240 G C -0.465 174.434 174.900 -0.001 0.000 1.291 240 G CA -0.063 45.026 45.100 -0.018 0.000 0.863 240 G HN 0.065 nan 8.290 nan 0.000 0.560 241 K N 1.006 121.405 120.400 -0.001 0.000 2.221 241 K HA 0.184 4.502 4.320 -0.003 0.000 0.258 241 K C -0.879 175.723 176.600 0.004 0.000 0.944 241 K CA -0.823 55.465 56.287 0.001 0.000 0.823 241 K CB 2.057 34.555 32.500 -0.003 0.000 1.113 241 K HN 0.568 nan 8.250 nan 0.000 0.431 242 D N 3.536 123.938 120.400 0.004 0.000 2.401 242 D HA 0.047 4.685 4.640 -0.003 0.000 0.254 242 D C -1.802 174.501 176.300 0.004 0.000 1.192 242 D CA -1.887 52.113 54.000 -0.000 0.000 0.885 242 D CB 1.216 42.017 40.800 0.002 0.000 1.147 242 D HN 0.137 nan 8.370 nan 0.000 0.478 243 P HA -0.127 nan 4.420 nan 0.000 0.219 243 P C 0.931 178.238 177.300 0.012 0.000 1.146 243 P CA 0.904 64.007 63.100 0.006 0.000 0.808 243 P CB 0.283 31.985 31.700 0.004 0.000 0.779 244 E N -0.603 119.606 120.200 0.015 0.000 2.008 244 E HA -0.129 4.219 4.350 -0.003 0.000 0.191 244 E C 1.756 178.369 176.600 0.023 0.000 0.986 244 E CA 2.021 58.434 56.400 0.023 0.000 0.807 244 E CB -0.338 29.380 29.700 0.029 0.000 0.766 244 E HN 0.209 nan 8.360 nan 0.000 0.450 245 T N -3.239 111.329 114.554 0.023 0.000 3.043 245 T HA 0.175 4.523 4.350 -0.003 0.000 0.263 245 T C 1.557 176.269 174.700 0.019 0.000 1.094 245 T CA 0.789 62.903 62.100 0.025 0.000 1.127 245 T CB 0.246 69.132 68.868 0.029 0.000 0.905 245 T HN 0.435 nan 8.240 nan 0.000 0.490 246 G N 1.308 110.117 108.800 0.015 0.000 2.179 246 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.260 246 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.260 246 G C -0.254 174.653 174.900 0.011 0.000 0.977 246 G CA 0.204 45.311 45.100 0.011 0.000 0.641 246 G HN 0.687 nan 8.290 nan 0.000 0.533 247 E N 1.401 121.610 120.200 0.015 0.000 2.242 247 E HA 0.540 4.888 4.350 -0.003 0.000 0.275 247 E C -2.287 174.323 176.600 0.017 0.000 1.002 247 E CA -1.943 54.467 56.400 0.017 0.000 0.841 247 E CB 2.190 31.905 29.700 0.025 0.000 1.109 247 E HN 0.261 nan 8.360 nan 0.000 0.394 248 P HA 0.216 nan 4.420 nan 0.000 0.284 248 P C -0.520 176.797 177.300 0.028 0.000 1.287 248 P CA -0.585 62.525 63.100 0.017 0.000 0.824 248 P CB 1.047 32.752 31.700 0.009 0.000 1.180 249 L N 0.836 122.079 121.223 0.035 0.000 2.452 249 L HA 0.180 4.518 4.340 -0.003 0.000 0.267 249 L C 1.104 178.003 176.870 0.048 0.000 1.188 249 L CA -0.241 54.630 54.840 0.051 0.000 0.821 249 L CB -0.141 41.957 42.059 0.065 0.000 1.102 249 L HN 0.474 nan 8.230 nan 0.000 0.470 250 D N -0.682 119.753 120.400 0.058 0.000 2.388 250 D HA 0.066 4.704 4.640 -0.003 0.000 0.254 250 D C 0.335 176.660 176.300 0.041 0.000 1.111 250 D CA -0.593 53.436 54.000 0.047 0.000 0.993 250 D CB 0.636 41.467 40.800 0.051 0.000 1.118 250 D HN 0.347 nan 8.370 nan 0.000 0.502 251 D N -0.363 120.051 120.400 0.023 0.000 2.133 251 D HA -0.211 4.427 4.640 -0.003 0.000 0.195 251 D C 1.500 177.790 176.300 -0.017 0.000 0.997 251 D CA 1.362 55.364 54.000 0.005 0.000 0.840 251 D CB -0.090 40.706 40.800 -0.006 0.000 0.947 251 D HN 0.754 nan 8.370 nan 0.000 0.452 252 E N 0.390 120.582 120.200 -0.014 0.000 2.051 252 E HA -0.185 4.163 4.350 -0.003 0.000 0.192 252 E C 1.954 178.522 176.600 -0.053 0.000 0.991 252 E CA 0.817 57.173 56.400 -0.073 0.000 0.799 252 E CB -0.010 29.695 29.700 0.008 0.000 0.748 252 E HN 0.153 nan 8.360 nan 0.000 0.449 253 N N 0.494 119.259 118.700 0.108 0.000 2.188 253 N HA -0.143 4.595 4.740 -0.003 0.000 0.184 253 N C 2.075 177.692 175.510 0.177 0.000 1.018 253 N CA 0.885 54.073 53.050 0.229 0.000 0.858 253 N CB -0.056 38.554 38.487 0.204 0.000 0.989 253 N HN 0.233 nan 8.380 nan 0.000 0.426 254 I N 1.209 121.838 120.570 0.099 0.000 2.163 254 I HA -0.263 3.905 4.170 -0.003 0.000 0.243 254 I C 2.540 178.709 176.117 0.086 0.000 1.085 254 I CA 1.039 62.399 61.300 0.099 0.000 1.347 254 I CB -0.177 37.859 38.000 0.061 0.000 1.044 254 I HN 0.133 nan 8.210 nan 0.000 0.408 255 R N -0.304 120.188 120.500 -0.013 0.000 2.091 255 R HA -0.207 4.131 4.340 -0.003 0.000 0.238 255 R C 2.359 178.663 176.300 0.007 0.000 1.136 255 R CA 1.660 57.718 56.100 -0.070 0.000 0.959 255 R CB -0.563 29.613 30.300 -0.207 0.000 0.856 255 R HN 0.303 nan 8.270 nan 0.000 0.437 256 Y N 1.238 121.606 120.300 0.115 0.000 2.224 256 Y HA -0.173 4.376 4.550 -0.003 0.000 0.289 256 Y C 2.606 178.615 175.900 0.183 0.000 1.146 256 Y CA 0.959 59.139 58.100 0.135 0.000 1.182 256 Y CB -0.305 38.226 38.460 0.119 0.000 0.983 256 Y HN 0.034 nan 8.280 nan 0.000 0.524 257 Q N -0.130 119.893 119.800 0.370 0.000 2.119 257 Q HA -0.103 4.235 4.340 -0.003 0.000 0.201 257 Q C 2.466 178.756 176.000 0.483 0.000 0.972 257 Q CA 1.193 57.264 55.803 0.447 0.000 0.847 257 Q CB -0.483 28.498 28.738 0.406 0.000 0.903 257 Q HN 0.546 nan 8.270 nan 0.000 0.433 258 I N 0.491 121.241 120.570 0.299 0.000 2.179 258 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 258 I C 2.289 178.482 176.117 0.127 0.000 1.088 258 I CA 1.029 62.421 61.300 0.153 0.000 1.357 258 I CB -0.328 37.630 38.000 -0.069 0.000 1.051 258 I HN 0.109 nan 8.210 nan 0.000 0.409 259 I N 0.329 121.010 120.570 0.185 0.000 2.163 259 I HA -0.298 3.870 4.170 -0.003 0.000 0.243 259 I C 2.576 178.863 176.117 0.283 0.000 1.085 259 I CA 1.646 63.101 61.300 0.259 0.000 1.347 259 I CB -0.669 37.523 38.000 0.321 0.000 1.044 259 I HN 0.261 nan 8.210 nan 0.000 0.408 260 T N 0.813 115.531 114.554 0.273 0.000 2.684 260 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 260 T C 1.652 176.408 174.700 0.093 0.000 1.036 260 T CA 1.673 63.867 62.100 0.156 0.000 1.148 260 T CB -0.416 68.536 68.868 0.141 0.000 0.863 260 T HN 0.144 nan 8.240 nan 0.000 0.436 261 F N 0.784 120.868 119.950 0.224 0.000 2.259 261 F HA 0.153 4.678 4.527 -0.004 0.000 0.298 261 F C 2.073 178.011 175.800 0.231 0.000 1.088 261 F CA 0.527 58.676 58.000 0.248 0.000 1.358 261 F CB -0.467 38.755 39.000 0.369 0.000 1.040 261 F HN 0.078 nan 8.300 nan 0.000 0.505 262 L N -0.655 120.753 121.223 0.309 0.000 2.093 262 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 262 L C 2.173 179.243 176.870 0.332 0.000 1.085 262 L CA 1.195 56.148 54.840 0.188 0.000 0.755 262 L CB -0.449 41.551 42.059 -0.098 0.000 0.904 262 L HN 0.155 nan 8.230 nan 0.000 0.435 263 I N -0.575 120.177 120.570 0.303 0.000 2.260 263 I HA -0.137 4.031 4.170 -0.003 0.000 0.237 263 I C 2.690 178.826 176.117 0.032 0.000 1.075 263 I CA 0.961 62.400 61.300 0.231 0.000 1.376 263 I CB -0.437 37.664 38.000 0.169 0.000 1.107 263 I HN 0.089 nan 8.210 nan 0.000 0.420 264 A N 0.832 123.624 122.820 -0.046 0.000 2.070 264 A HA -0.068 4.250 4.320 -0.003 0.000 0.220 264 A C 2.188 179.775 177.584 0.006 0.000 1.159 264 A CA 1.630 53.607 52.037 -0.100 0.000 0.656 264 A CB -1.193 17.732 19.000 -0.124 0.000 0.800 264 A HN 0.511 nan 8.150 nan 0.000 0.453 265 G N -1.637 107.210 108.800 0.078 0.000 2.920 265 G HA2 0.175 4.133 3.960 -0.003 0.000 0.208 265 G HA3 0.175 4.133 3.960 -0.003 0.000 0.208 265 G C 0.839 175.883 174.900 0.239 0.000 1.159 265 G CA 1.248 46.440 45.100 0.152 0.000 0.784 265 G HN 0.945 nan 8.290 nan 0.000 0.535 266 H N -2.883 116.258 119.070 0.118 0.000 3.049 266 H HA 0.163 4.717 4.556 -0.003 0.000 0.212 266 H C 1.754 177.140 175.328 0.097 0.000 0.894 266 H CA 0.724 56.844 56.048 0.120 0.000 0.968 266 H CB -0.093 29.712 29.762 0.072 0.000 1.271 266 H HN 0.110 nan 8.280 nan 0.000 0.531 267 E N 1.972 121.581 120.200 -0.984 0.000 2.038 267 E HA -0.167 4.181 4.350 -0.003 0.000 0.195 267 E C 2.065 178.552 176.600 -0.188 0.000 1.000 267 E CA 3.168 59.172 56.400 -0.661 0.000 0.803 267 E CB -0.582 28.834 29.700 -0.473 0.000 0.750 267 E HN 0.642 nan 8.360 nan 0.000 0.448 268 T N -2.922 111.581 114.554 -0.085 0.000 2.962 268 T HA -0.055 4.293 4.350 -0.003 0.000 0.270 268 T C 1.907 176.670 174.700 0.105 0.000 1.088 268 T CA 1.445 63.566 62.100 0.035 0.000 1.127 268 T CB -0.648 68.254 68.868 0.058 0.000 0.883 268 T HN 0.093 nan 8.240 nan 0.000 0.493 269 T N 1.693 116.319 114.554 0.120 0.000 2.942 269 T HA -0.008 4.340 4.350 -0.003 0.000 0.265 269 T C 2.269 177.067 174.700 0.163 0.000 1.062 269 T CA 1.189 63.398 62.100 0.183 0.000 1.139 269 T CB -0.439 68.570 68.868 0.235 0.000 0.883 269 T HN 0.526 nan 8.240 nan 0.000 0.468 270 S N 0.897 116.671 115.700 0.124 0.000 2.368 270 S HA -0.028 4.440 4.470 -0.003 0.000 0.224 270 S C 2.399 177.057 174.600 0.097 0.000 1.029 270 S CA 1.640 59.911 58.200 0.118 0.000 0.988 270 S CB -0.828 62.438 63.200 0.110 0.000 0.838 270 S HN 0.552 nan 8.310 nan 0.000 0.462 271 G N 1.736 110.592 108.800 0.093 0.000 2.418 271 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.217 271 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.217 271 G C 1.398 176.460 174.900 0.269 0.000 1.158 271 G CA 1.127 46.301 45.100 0.123 0.000 0.771 271 G HN 0.530 nan 8.290 nan 0.000 0.545 272 L N 0.460 121.853 121.223 0.283 0.000 2.017 272 L HA 0.083 4.421 4.340 -0.003 0.000 0.208 272 L C 2.665 179.712 176.870 0.296 0.000 1.073 272 L CA 1.481 56.518 54.840 0.329 0.000 0.745 272 L CB -0.599 41.611 42.059 0.253 0.000 0.894 272 L HN 0.207 nan 8.230 nan 0.000 0.432 273 L N -0.964 120.390 121.223 0.218 0.000 2.083 273 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 273 L C 2.489 179.470 176.870 0.186 0.000 1.083 273 L CA 1.398 56.353 54.840 0.191 0.000 0.752 273 L CB -0.585 41.570 42.059 0.161 0.000 0.899 273 L HN 0.277 nan 8.230 nan 0.000 0.433 274 S N -0.560 115.222 115.700 0.137 0.000 2.356 274 S HA -0.126 4.342 4.470 -0.003 0.000 0.223 274 S C 1.763 176.387 174.600 0.039 0.000 1.032 274 S CA 1.265 59.515 58.200 0.084 0.000 1.005 274 S CB -0.335 62.816 63.200 -0.081 0.000 0.867 274 S HN 0.222 nan 8.310 nan 0.000 0.449 275 F N 1.934 121.943 119.950 0.099 0.000 2.186 275 F HA 0.005 4.531 4.527 -0.002 0.000 0.299 275 F C 2.529 178.446 175.800 0.195 0.000 1.090 275 F CA 0.576 58.618 58.000 0.071 0.000 1.307 275 F CB -0.927 38.205 39.000 0.220 0.000 1.019 275 F HN 0.164 nan 8.300 nan 0.000 0.489 276 A N -0.156 122.918 122.820 0.423 0.000 1.877 276 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 276 A C 2.128 179.825 177.584 0.188 0.000 1.186 276 A CA 1.670 53.908 52.037 0.334 0.000 0.620 276 A CB -1.146 18.021 19.000 0.277 0.000 0.822 276 A HN 0.333 nan 8.150 nan 0.000 0.443 277 L N -1.525 119.801 121.223 0.172 0.000 2.083 277 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 277 L C 2.289 179.236 176.870 0.128 0.000 1.083 277 L CA 2.296 57.203 54.840 0.112 0.000 0.752 277 L CB -0.892 41.230 42.059 0.105 0.000 0.899 277 L HN 0.556 nan 8.230 nan 0.000 0.433 278 Y N -0.689 119.544 120.300 -0.112 0.000 2.097 278 Y HA -0.305 4.243 4.550 -0.004 0.000 0.282 278 Y C 2.123 177.769 175.900 -0.424 0.000 1.152 278 Y CA 2.025 59.745 58.100 -0.634 0.000 1.136 278 Y CB -0.640 37.178 38.460 -1.070 0.000 0.975 278 Y HN 0.178 nan 8.280 nan 0.000 0.498 279 F N 0.079 119.816 119.950 -0.356 0.000 2.216 279 F HA -0.192 4.334 4.527 -0.002 0.000 0.300 279 F C 2.240 177.680 175.800 -0.601 0.000 1.085 279 F CA 1.303 58.864 58.000 -0.731 0.000 1.326 279 F CB -0.819 37.312 39.000 -1.449 0.000 1.027 279 F HN 0.096 nan 8.300 nan 0.000 0.497 280 L N -0.231 120.889 121.223 -0.172 0.000 2.017 280 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 280 L C 2.531 179.386 176.870 -0.025 0.000 1.073 280 L CA 1.381 56.208 54.840 -0.022 0.000 0.745 280 L CB -0.893 41.198 42.059 0.052 0.000 0.894 280 L HN 0.140 nan 8.230 nan 0.000 0.432 281 V N -3.487 116.388 119.914 -0.064 0.000 2.759 281 V HA -0.123 3.995 4.120 -0.003 0.000 0.256 281 V C 2.120 178.158 176.094 -0.095 0.000 1.080 281 V CA 1.232 63.520 62.300 -0.019 0.000 1.101 281 V CB -0.618 31.247 31.823 0.070 0.000 0.698 281 V HN 0.310 nan 8.190 nan 0.000 0.477 282 K N 1.050 121.306 120.400 -0.239 0.000 2.426 282 K HA 0.196 4.514 4.320 -0.003 0.000 0.193 282 K C 0.282 176.833 176.600 -0.082 0.000 1.028 282 K CA 0.249 56.400 56.287 -0.226 0.000 1.047 282 K CB -0.143 32.085 32.500 -0.453 0.000 0.821 282 K HN 0.571 nan 8.250 nan 0.000 0.513 283 N N 1.106 119.788 118.700 -0.030 0.000 2.791 283 N HA 0.141 4.879 4.740 -0.003 0.000 0.265 283 N C -2.405 173.134 175.510 0.048 0.000 1.580 283 N CA -1.180 51.903 53.050 0.053 0.000 0.809 283 N CB 1.732 40.330 38.487 0.184 0.000 1.178 283 N HN -0.192 nan 8.380 nan 0.000 0.499 284 P HA -0.191 nan 4.420 nan 0.000 0.218 284 P C 0.880 178.188 177.300 0.013 0.000 1.154 284 P CA 1.647 64.715 63.100 -0.054 0.000 0.872 284 P CB 0.204 31.803 31.700 -0.168 0.000 0.790 285 H N -1.974 117.161 119.070 0.110 0.000 2.428 285 H HA -0.034 4.519 4.556 -0.004 0.000 0.296 285 H C 1.787 177.197 175.328 0.137 0.000 1.062 285 H CA 0.455 56.565 56.048 0.103 0.000 1.350 285 H CB -0.317 29.497 29.762 0.086 0.000 1.403 285 H HN -0.058 nan 8.280 nan 0.000 0.533 286 V N 0.734 120.830 119.914 0.304 0.000 2.379 286 V HA -0.195 3.923 4.120 -0.003 0.000 0.245 286 V C 2.318 178.622 176.094 0.350 0.000 1.044 286 V CA 1.222 63.747 62.300 0.375 0.000 1.036 286 V CB -0.423 31.672 31.823 0.453 0.000 0.664 286 V HN 0.277 nan 8.190 nan 0.000 0.453 287 L N 0.347 121.726 121.223 0.260 0.000 2.012 287 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 287 L C 2.477 179.474 176.870 0.211 0.000 1.073 287 L CA 2.352 57.329 54.840 0.229 0.000 0.748 287 L CB -0.898 41.267 42.059 0.176 0.000 0.891 287 L HN 0.415 nan 8.230 nan 0.000 0.431 288 Q N -0.454 119.454 119.800 0.180 0.000 2.084 288 Q HA -0.299 4.039 4.340 -0.003 0.000 0.202 288 Q C 2.381 178.442 176.000 0.102 0.000 0.978 288 Q CA 2.185 58.072 55.803 0.141 0.000 0.844 288 Q CB -0.172 28.650 28.738 0.141 0.000 0.898 288 Q HN 0.606 nan 8.270 nan 0.000 0.426 289 K N -0.424 120.023 120.400 0.077 0.000 2.057 289 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 289 K C 1.909 178.486 176.600 -0.039 0.000 1.049 289 K CA 1.166 57.402 56.287 -0.085 0.000 0.931 289 K CB -0.192 32.130 32.500 -0.296 0.000 0.714 289 K HN 0.270 nan 8.250 nan 0.000 0.440 290 A N 0.840 123.784 122.820 0.207 0.000 1.930 290 A HA -0.042 4.276 4.320 -0.003 0.000 0.217 290 A C 2.279 179.986 177.584 0.205 0.000 1.175 290 A CA 1.653 53.896 52.037 0.344 0.000 0.627 290 A CB -0.676 18.571 19.000 0.411 0.000 0.815 290 A HN 0.463 nan 8.150 nan 0.000 0.443 291 A N -0.115 122.810 122.820 0.175 0.000 1.930 291 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 291 A C 1.880 179.517 177.584 0.089 0.000 1.175 291 A CA 1.573 53.697 52.037 0.145 0.000 0.627 291 A CB -0.473 18.618 19.000 0.152 0.000 0.815 291 A HN 0.624 nan 8.150 nan 0.000 0.443 292 E N -0.565 119.672 120.200 0.062 0.000 2.077 292 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 292 E C 2.045 178.660 176.600 0.026 0.000 0.989 292 E CA 1.270 57.686 56.400 0.027 0.000 0.800 292 E CB -0.122 29.577 29.700 -0.002 0.000 0.746 292 E HN 0.825 nan 8.360 nan 0.000 0.452 293 E N 0.666 120.890 120.200 0.039 0.000 2.072 293 E HA -0.198 4.150 4.350 -0.003 0.000 0.191 293 E C 2.068 178.704 176.600 0.059 0.000 0.985 293 E CA 0.954 57.386 56.400 0.052 0.000 0.801 293 E CB -0.065 29.693 29.700 0.097 0.000 0.750 293 E HN 0.215 nan 8.360 nan 0.000 0.452 294 A N 1.315 124.181 122.820 0.078 0.000 1.908 294 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 294 A C 2.417 180.016 177.584 0.026 0.000 1.181 294 A CA 2.009 54.084 52.037 0.065 0.000 0.627 294 A CB -0.862 18.192 19.000 0.090 0.000 0.818 294 A HN 0.432 nan 8.150 nan 0.000 0.445 295 A N -0.547 122.283 122.820 0.016 0.000 1.930 295 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 295 A C 2.248 179.828 177.584 -0.006 0.000 1.175 295 A CA 1.706 53.735 52.037 -0.013 0.000 0.627 295 A CB -0.453 18.540 19.000 -0.012 0.000 0.815 295 A HN 0.580 nan 8.150 nan 0.000 0.443 296 R N -0.519 119.985 120.500 0.006 0.000 2.066 296 R HA -0.058 4.280 4.340 -0.003 0.000 0.232 296 R C 1.811 178.117 176.300 0.011 0.000 1.131 296 R CA 1.791 57.895 56.100 0.007 0.000 0.955 296 R CB -0.260 30.046 30.300 0.009 0.000 0.851 296 R HN 0.293 nan 8.270 nan 0.000 0.432 297 V N 1.242 121.167 119.914 0.019 0.000 2.446 297 V HA -0.061 4.057 4.120 -0.003 0.000 0.244 297 V C 1.360 177.466 176.094 0.020 0.000 1.039 297 V CA 0.953 63.267 62.300 0.022 0.000 1.045 297 V CB -0.120 31.722 31.823 0.031 0.000 0.681 297 V HN 0.243 nan 8.190 nan 0.000 0.459 298 L N 2.179 123.412 121.223 0.017 0.000 2.437 298 L HA 0.116 4.454 4.340 -0.003 0.000 0.243 298 L C 1.345 178.216 176.870 0.003 0.000 1.346 298 L CA -0.148 54.702 54.840 0.017 0.000 1.233 298 L CB 0.251 42.321 42.059 0.018 0.000 1.436 298 L HN 0.295 nan 8.230 nan 0.000 0.416 299 V N -3.798 116.121 119.914 0.008 0.000 3.380 299 V HA 0.068 4.186 4.120 -0.003 0.000 0.268 299 V C 0.684 176.784 176.094 0.009 0.000 1.168 299 V CA 0.563 62.864 62.300 0.003 0.000 1.156 299 V CB -0.468 31.358 31.823 0.006 0.000 0.785 299 V HN 0.424 nan 8.190 nan 0.000 0.487 300 D N 0.582 120.995 120.400 0.022 0.000 2.384 300 D HA 0.380 5.018 4.640 -0.003 0.000 0.250 300 D C -1.826 174.499 176.300 0.041 0.000 1.029 300 D CA -1.872 52.146 54.000 0.030 0.000 0.990 300 D CB 1.464 42.287 40.800 0.037 0.000 1.175 300 D HN -0.025 nan 8.370 nan 0.000 0.532 301 P HA -0.104 nan 4.420 nan 0.000 0.216 301 P C 0.142 177.490 177.300 0.079 0.000 1.150 301 P CA 1.161 64.296 63.100 0.058 0.000 0.837 301 P CB 0.291 32.016 31.700 0.041 0.000 0.786 302 V N -7.298 112.661 119.914 0.076 0.000 3.078 302 V HA 0.652 4.770 4.120 -0.003 0.000 0.311 302 V C -3.033 173.127 176.094 0.110 0.000 1.138 302 V CA -3.138 59.215 62.300 0.090 0.000 1.007 302 V CB 1.512 33.381 31.823 0.076 0.000 1.045 302 V HN -0.322 nan 8.190 nan 0.000 0.432 303 P HA 0.387 nan 4.420 nan 0.000 0.275 303 P C -0.287 177.170 177.300 0.261 0.000 1.227 303 P CA 0.064 63.262 63.100 0.162 0.000 0.781 303 P CB 0.889 32.680 31.700 0.152 0.000 0.906 304 S N 1.881 117.662 115.700 0.136 0.000 2.687 304 S HA 0.217 4.685 4.470 -0.003 0.000 0.283 304 S C 0.874 175.368 174.600 -0.176 0.000 1.170 304 S CA -0.374 57.834 58.200 0.013 0.000 1.008 304 S CB 0.329 63.536 63.200 0.011 0.000 1.026 304 S HN 0.463 nan 8.310 nan 0.000 0.541 305 Y N 1.672 121.555 120.300 -0.694 0.000 2.128 305 Y HA -0.170 4.377 4.550 -0.004 0.000 0.284 305 Y C 2.438 178.300 175.900 -0.063 0.000 1.154 305 Y CA 2.405 60.211 58.100 -0.491 0.000 1.149 305 Y CB -0.338 37.871 38.460 -0.419 0.000 0.976 305 Y HN 0.792 nan 8.280 nan 0.000 0.505 306 K N 0.487 120.934 120.400 0.078 0.000 2.097 306 K HA -0.208 4.110 4.320 -0.003 0.000 0.206 306 K C 2.041 178.639 176.600 -0.004 0.000 1.049 306 K CA 2.002 58.322 56.287 0.055 0.000 0.933 306 K CB -0.315 32.231 32.500 0.076 0.000 0.717 306 K HN 0.510 nan 8.250 nan 0.000 0.442 307 Q N -0.515 119.286 119.800 0.001 0.000 2.084 307 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 307 Q C 1.984 177.977 176.000 -0.011 0.000 0.978 307 Q CA 1.588 57.396 55.803 0.009 0.000 0.844 307 Q CB -0.005 28.750 28.738 0.029 0.000 0.898 307 Q HN 0.112 nan 8.270 nan 0.000 0.426 308 V N 1.279 121.169 119.914 -0.040 0.000 2.407 308 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 308 V C 2.023 178.056 176.094 -0.101 0.000 1.055 308 V CA 1.501 63.739 62.300 -0.103 0.000 1.049 308 V CB -0.407 31.262 31.823 -0.257 0.000 0.662 308 V HN 0.262 nan 8.190 nan 0.000 0.455 309 K N -0.138 120.197 120.400 -0.109 0.000 2.283 309 K HA -0.101 4.217 4.320 -0.003 0.000 0.202 309 K C 1.952 178.546 176.600 -0.010 0.000 1.048 309 K CA 0.835 57.085 56.287 -0.063 0.000 0.948 309 K CB -0.178 32.281 32.500 -0.068 0.000 0.742 309 K HN 0.472 nan 8.250 nan 0.000 0.458 310 Q N 0.042 119.841 119.800 -0.002 0.000 2.403 310 Q HA 0.119 4.457 4.340 -0.003 0.000 0.203 310 Q C 0.679 176.700 176.000 0.035 0.000 0.932 310 Q CA 0.175 55.991 55.803 0.021 0.000 0.945 310 Q CB 0.311 29.062 28.738 0.023 0.000 1.045 310 Q HN 0.275 nan 8.270 nan 0.000 0.511 311 L N 1.900 123.140 121.223 0.029 0.000 2.437 311 L HA 0.062 4.400 4.340 -0.003 0.000 0.243 311 L C 1.286 178.198 176.870 0.069 0.000 1.346 311 L CA -0.284 54.588 54.840 0.054 0.000 1.233 311 L CB 0.022 42.104 42.059 0.039 0.000 1.436 311 L HN -0.196 nan 8.230 nan 0.000 0.416 312 K N 0.352 120.803 120.400 0.085 0.000 2.026 312 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 312 K C 1.761 178.433 176.600 0.119 0.000 1.048 312 K CA 1.567 57.908 56.287 0.091 0.000 0.929 312 K CB -0.313 32.245 32.500 0.096 0.000 0.713 312 K HN 0.386 nan 8.250 nan 0.000 0.439 313 Y N 1.767 122.091 120.300 0.040 0.000 2.242 313 Y HA -0.179 4.369 4.550 -0.003 0.000 0.291 313 Y C 2.168 178.102 175.900 0.057 0.000 1.137 313 Y CA 0.806 58.935 58.100 0.048 0.000 1.181 313 Y CB -0.178 38.315 38.460 0.056 0.000 0.989 313 Y HN -0.242 nan 8.280 nan 0.000 0.527 314 V N -0.287 119.701 119.914 0.122 0.000 2.392 314 V HA -0.298 3.820 4.120 -0.003 0.000 0.249 314 V C 2.560 178.644 176.094 -0.016 0.000 1.059 314 V CA 1.931 64.267 62.300 0.060 0.000 1.051 314 V CB -1.510 30.371 31.823 0.097 0.000 0.658 314 V HN 0.611 nan 8.190 nan 0.000 0.455 315 G N -0.776 108.014 108.800 -0.016 0.000 2.422 315 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 315 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 315 G C 1.605 176.426 174.900 -0.132 0.000 1.146 315 G CA 0.993 46.071 45.100 -0.037 0.000 0.769 315 G HN 0.450 nan 8.290 nan 0.000 0.547 316 M N -0.002 119.482 119.600 -0.194 0.000 2.175 316 M HA -0.007 4.471 4.480 -0.003 0.000 0.264 316 M C 2.639 178.707 176.300 -0.387 0.000 1.063 316 M CA 0.632 55.749 55.300 -0.305 0.000 1.119 316 M CB -0.196 32.246 32.600 -0.263 0.000 1.377 316 M HN 0.089 nan 8.290 nan 0.000 0.415 317 V N 0.935 120.642 119.914 -0.345 0.000 2.343 317 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 317 V C 2.277 178.390 176.094 0.030 0.000 1.051 317 V CA 1.707 63.930 62.300 -0.129 0.000 1.036 317 V CB -0.576 31.262 31.823 0.025 0.000 0.654 317 V HN 0.454 nan 8.190 nan 0.000 0.451 318 L N -0.047 121.174 121.223 -0.004 0.000 2.046 318 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 318 L C 2.453 179.308 176.870 -0.025 0.000 1.077 318 L CA 1.475 56.353 54.840 0.062 0.000 0.747 318 L CB -0.715 41.392 42.059 0.079 0.000 0.896 318 L HN 0.365 nan 8.230 nan 0.000 0.432 319 N N -0.129 118.413 118.700 -0.264 0.000 2.166 319 N HA -0.211 4.527 4.740 -0.003 0.000 0.186 319 N C 1.829 176.960 175.510 -0.632 0.000 1.019 319 N CA 1.140 53.865 53.050 -0.541 0.000 0.856 319 N CB -0.064 37.629 38.487 -1.324 0.000 0.993 319 N HN 0.303 nan 8.380 nan 0.000 0.426 320 E N 0.895 120.765 120.200 -0.550 0.000 2.152 320 E HA 0.052 4.400 4.350 -0.003 0.000 0.192 320 E C 1.714 178.245 176.600 -0.114 0.000 0.983 320 E CA 0.984 57.162 56.400 -0.370 0.000 0.818 320 E CB -0.184 29.065 29.700 -0.751 0.000 0.758 320 E HN 0.288 nan 8.360 nan 0.000 0.467 321 A N 0.324 123.249 122.820 0.175 0.000 1.930 321 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 321 A C 2.182 179.883 177.584 0.195 0.000 1.175 321 A CA 1.104 53.365 52.037 0.373 0.000 0.627 321 A CB -0.571 18.731 19.000 0.504 0.000 0.815 321 A HN 0.338 nan 8.150 nan 0.000 0.443 322 L N -1.139 120.161 121.223 0.128 0.000 2.217 322 L HA -0.097 4.241 4.340 -0.003 0.000 0.211 322 L C 2.704 179.646 176.870 0.121 0.000 1.107 322 L CA 1.177 56.073 54.840 0.093 0.000 0.783 322 L CB -0.386 41.709 42.059 0.061 0.000 0.919 322 L HN 0.461 nan 8.230 nan 0.000 0.442 323 R N 0.684 121.236 120.500 0.088 0.000 2.062 323 R HA -0.141 4.197 4.340 -0.003 0.000 0.231 323 R C 2.308 178.538 176.300 -0.118 0.000 1.136 323 R CA 1.430 57.475 56.100 -0.093 0.000 0.948 323 R CB -0.166 29.916 30.300 -0.363 0.000 0.845 323 R HN 0.265 nan 8.270 nan 0.000 0.430 324 L N -1.285 119.791 121.223 -0.244 0.000 2.072 324 L HA -0.077 4.261 4.340 -0.003 0.000 0.205 324 L C 0.509 176.861 176.870 -0.862 0.000 1.079 324 L CA 0.983 55.529 54.840 -0.491 0.000 0.752 324 L CB -0.043 41.794 42.059 -0.369 0.000 0.906 324 L HN 0.273 nan 8.230 nan 0.000 0.436 325 W N 0.257 121.459 121.300 -0.164 0.000 2.104 325 W HA 0.278 4.937 4.660 -0.001 0.000 0.291 325 W C -2.225 174.112 176.519 -0.303 0.000 0.936 325 W CA -1.787 55.303 57.345 -0.425 0.000 1.856 325 W CB 0.484 29.176 29.460 -1.280 0.000 2.036 325 W HN -0.197 nan 8.180 nan 0.000 0.393 326 P HA -0.028 nan 4.420 nan 0.000 0.262 326 P C 1.061 178.386 177.300 0.042 0.000 1.199 326 P CA 0.764 63.860 63.100 -0.007 0.000 0.763 326 P CB 1.279 32.948 31.700 -0.052 0.000 0.790 327 T N 0.199 114.791 114.554 0.063 0.000 3.072 327 T HA 0.086 4.434 4.350 -0.003 0.000 0.266 327 T C 0.999 175.751 174.700 0.087 0.000 1.127 327 T CA 0.411 62.590 62.100 0.132 0.000 1.107 327 T CB -0.072 68.908 68.868 0.187 0.000 0.910 327 T HN 0.459 nan 8.240 nan 0.000 0.513 328 A N 3.062 125.911 122.820 0.048 0.000 2.786 328 A HA 0.574 4.892 4.320 -0.003 0.000 0.346 328 A C -1.213 176.407 177.584 0.059 0.000 1.265 328 A CA -1.643 50.437 52.037 0.072 0.000 0.858 328 A CB 0.846 19.916 19.000 0.117 0.000 1.118 328 A HN 0.190 nan 8.150 nan 0.000 0.482 329 P HA 0.030 nan 4.420 nan 0.000 0.229 329 P C 0.371 177.672 177.300 0.001 0.000 1.150 329 P CA 1.645 64.764 63.100 0.032 0.000 0.765 329 P CB 0.214 31.957 31.700 0.072 0.000 0.783 330 A N -0.597 122.245 122.820 0.036 0.000 2.612 330 A HA 0.672 4.990 4.320 -0.003 0.000 0.293 330 A C -1.406 176.233 177.584 0.092 0.000 1.075 330 A CA -0.753 51.269 52.037 -0.026 0.000 0.680 330 A CB 0.687 19.651 19.000 -0.059 0.000 1.279 330 A HN 0.084 nan 8.150 nan 0.000 0.411 331 F N -0.793 119.080 119.950 -0.129 0.000 2.626 331 F HA 0.890 5.413 4.527 -0.006 0.000 0.311 331 F C -0.229 175.461 175.800 -0.183 0.000 1.088 331 F CA -0.788 57.124 58.000 -0.146 0.000 0.949 331 F CB 1.576 40.479 39.000 -0.162 0.000 1.322 331 F HN 0.621 nan 8.300 nan 0.000 0.461 332 S N 1.680 117.383 115.700 0.005 0.000 2.568 332 S HA 0.905 5.373 4.470 -0.003 0.000 0.302 332 S C -1.232 173.352 174.600 -0.026 0.000 1.082 332 S CA -0.537 57.596 58.200 -0.112 0.000 1.009 332 S CB 1.186 64.312 63.200 -0.123 0.000 1.069 332 S HN 0.706 nan 8.310 nan 0.000 0.500 333 L N 3.099 124.284 121.223 -0.064 0.000 2.376 333 L HA 0.668 5.006 4.340 -0.003 0.000 0.258 333 L C -1.417 175.527 176.870 0.122 0.000 1.013 333 L CA -1.120 53.720 54.840 0.001 0.000 0.822 333 L CB 2.002 43.997 42.059 -0.106 0.000 1.388 333 L HN 0.827 nan 8.230 nan 0.000 0.413 334 Y N -0.174 120.215 120.300 0.149 0.000 2.512 334 Y HA 0.873 5.423 4.550 0.000 0.000 0.348 334 Y C -0.360 175.692 175.900 0.253 0.000 0.990 334 Y CA -1.462 56.739 58.100 0.169 0.000 1.033 334 Y CB 1.442 39.979 38.460 0.128 0.000 1.259 334 Y HN 0.591 nan 8.280 nan 0.000 0.461 335 A N 3.762 126.758 122.820 0.293 0.000 2.454 335 A HA 0.276 4.594 4.320 -0.003 0.000 0.260 335 A C 0.657 178.217 177.584 -0.040 0.000 1.106 335 A CA -0.565 51.460 52.037 -0.020 0.000 0.780 335 A CB 0.294 19.315 19.000 0.035 0.000 1.044 335 A HN 1.003 nan 8.150 nan 0.000 0.498 336 K N 0.684 120.926 120.400 -0.263 0.000 2.155 336 K HA -0.020 4.298 4.320 -0.003 0.000 0.203 336 K C 0.174 176.732 176.600 -0.070 0.000 1.052 336 K CA 1.110 57.328 56.287 -0.115 0.000 0.948 336 K CB 0.111 32.492 32.500 -0.199 0.000 0.728 336 K HN 0.754 nan 8.250 nan 0.000 0.448 337 E N 0.102 120.219 120.200 -0.139 0.000 2.449 337 E HA 0.147 4.495 4.350 -0.003 0.000 0.278 337 E C -1.448 175.094 176.600 -0.097 0.000 0.992 337 E CA -0.722 55.623 56.400 -0.092 0.000 0.807 337 E CB 1.111 30.753 29.700 -0.096 0.000 1.350 337 E HN -0.059 nan 8.360 nan 0.000 0.462 338 D N 0.889 121.256 120.400 -0.055 0.000 2.506 338 D HA 0.265 4.903 4.640 -0.003 0.000 0.234 338 D C 0.045 176.311 176.300 -0.057 0.000 1.143 338 D CA 1.005 54.984 54.000 -0.036 0.000 0.871 338 D CB 0.678 41.466 40.800 -0.019 0.000 1.190 338 D HN 0.243 nan 8.370 nan 0.000 0.459 339 T N -0.267 114.267 114.554 -0.033 0.000 2.775 339 T HA 0.365 4.713 4.350 -0.003 0.000 0.320 339 T C -1.713 173.008 174.700 0.036 0.000 1.597 339 T CA -0.675 61.406 62.100 -0.031 0.000 1.022 339 T CB 0.928 69.723 68.868 -0.121 0.000 1.485 339 T HN -0.005 nan 8.240 nan 0.000 0.494 340 V N 3.285 123.228 119.914 0.048 0.000 2.417 340 V HA 0.615 4.733 4.120 -0.003 0.000 0.291 340 V C -0.254 175.913 176.094 0.122 0.000 1.024 340 V CA -0.766 61.580 62.300 0.077 0.000 0.861 340 V CB 1.302 33.147 31.823 0.037 0.000 0.985 340 V HN 0.779 nan 8.190 nan 0.000 0.436 341 L N 4.955 126.284 121.223 0.177 0.000 2.276 341 L HA 0.722 5.060 4.340 -0.003 0.000 0.286 341 L C 1.076 178.057 176.870 0.186 0.000 1.061 341 L CA 1.211 56.173 54.840 0.202 0.000 0.807 341 L CB 0.847 43.034 42.059 0.212 0.000 1.177 341 L HN 0.939 nan 8.230 nan 0.000 0.429 342 G N 3.374 112.251 108.800 0.128 0.000 2.258 342 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.274 342 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.274 342 G C 1.036 175.950 174.900 0.023 0.000 1.021 342 G CA 0.623 45.779 45.100 0.094 0.000 0.798 342 G HN 1.969 nan 8.290 nan 0.000 0.507 343 G N -1.003 107.803 108.800 0.010 0.000 2.196 343 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.268 343 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.268 343 G C 0.644 175.481 174.900 -0.105 0.000 0.975 343 G CA 1.490 46.571 45.100 -0.033 0.000 0.648 343 G HN 1.375 nan 8.290 nan 0.000 0.538 344 E N -2.017 118.061 120.200 -0.204 0.000 2.633 344 E HA 0.257 4.605 4.350 -0.003 0.000 0.222 344 E C -0.568 175.708 176.600 -0.539 0.000 0.899 344 E CA -0.287 55.860 56.400 -0.422 0.000 1.292 344 E CB 0.673 29.976 29.700 -0.661 0.000 1.257 344 E HN 0.421 nan 8.360 nan 0.000 0.626 345 Y N 1.978 122.293 120.300 0.025 0.000 2.575 345 Y HA 0.376 4.923 4.550 -0.005 0.000 0.326 345 Y C -2.575 173.347 175.900 0.035 0.000 0.979 345 Y CA -3.299 54.818 58.100 0.027 0.000 1.286 345 Y CB 0.936 39.409 38.460 0.022 0.000 1.093 345 Y HN -0.116 nan 8.280 nan 0.000 0.501 346 P HA 0.201 nan 4.420 nan 0.000 0.271 346 P C -0.636 176.731 177.300 0.112 0.000 1.220 346 P CA 0.165 63.325 63.100 0.099 0.000 0.768 346 P CB 0.871 32.608 31.700 0.060 0.000 0.848 347 L N 2.528 123.811 121.223 0.100 0.000 2.354 347 L HA 0.475 4.814 4.340 -0.003 0.000 0.269 347 L C 0.575 177.482 176.870 0.061 0.000 1.005 347 L CA -0.808 54.090 54.840 0.098 0.000 0.819 347 L CB 2.077 44.227 42.059 0.152 0.000 1.311 347 L HN 0.273 nan 8.230 nan 0.000 0.423 348 E N 1.153 121.385 120.200 0.054 0.000 2.227 348 E HA 0.244 4.592 4.350 -0.003 0.000 0.268 348 E C -0.824 175.797 176.600 0.035 0.000 0.990 348 E CA -0.989 55.431 56.400 0.033 0.000 0.856 348 E CB 2.072 31.788 29.700 0.028 0.000 1.159 348 E HN 0.322 nan 8.360 nan 0.000 0.401 349 K N 0.410 120.820 120.400 0.016 0.000 2.511 349 K HA -0.056 4.262 4.320 -0.003 0.000 0.280 349 K C 0.705 177.336 176.600 0.052 0.000 1.008 349 K CA 1.300 57.602 56.287 0.024 0.000 1.050 349 K CB -0.121 32.380 32.500 0.002 0.000 0.889 349 K HN 0.746 nan 8.250 nan 0.000 0.484 350 G N 3.030 111.902 108.800 0.120 0.000 2.217 350 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.246 350 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.246 350 G C -0.377 174.602 174.900 0.131 0.000 0.990 350 G CA 0.149 45.317 45.100 0.112 0.000 0.627 350 G HN 0.740 nan 8.290 nan 0.000 0.522 351 D N 1.906 122.381 120.400 0.126 0.000 2.455 351 D HA 0.420 5.058 4.640 -0.003 0.000 0.241 351 D C 0.796 177.179 176.300 0.139 0.000 1.138 351 D CA 0.532 54.597 54.000 0.107 0.000 0.877 351 D CB 0.614 41.472 40.800 0.097 0.000 1.187 351 D HN 0.589 nan 8.370 nan 0.000 0.451 352 E N 1.148 121.391 120.200 0.072 0.000 2.248 352 E HA 0.578 4.926 4.350 -0.003 0.000 0.272 352 E C -0.354 176.191 176.600 -0.090 0.000 1.008 352 E CA -0.683 55.736 56.400 0.031 0.000 0.856 352 E CB 1.476 31.178 29.700 0.003 0.000 1.120 352 E HN 0.259 nan 8.360 nan 0.000 0.397 353 L N 1.953 123.073 121.223 -0.171 0.000 2.388 353 L HA 0.528 4.866 4.340 -0.003 0.000 0.264 353 L C -0.776 175.838 176.870 -0.427 0.000 0.998 353 L CA -1.017 53.626 54.840 -0.329 0.000 0.817 353 L CB 1.673 43.501 42.059 -0.385 0.000 1.338 353 L HN 0.361 nan 8.230 nan 0.000 0.414 354 M N 2.613 121.847 119.600 -0.609 0.000 2.253 354 M HA 0.392 4.870 4.480 -0.003 0.000 0.314 354 M C -0.835 175.104 176.300 -0.600 0.000 1.019 354 M CA -0.637 54.262 55.300 -0.669 0.000 0.932 354 M CB 2.064 34.004 32.600 -1.100 0.000 1.606 354 M HN 0.151 nan 8.290 nan 0.000 0.430 355 V N 4.911 124.432 119.914 -0.655 0.000 2.385 355 V HA 0.221 4.339 4.120 -0.003 0.000 0.269 355 V C -0.109 175.700 176.094 -0.475 0.000 1.043 355 V CA -0.649 61.238 62.300 -0.689 0.000 0.906 355 V CB 1.322 32.384 31.823 -1.267 0.000 0.995 355 V HN 0.616 nan 8.190 nan 0.000 0.467 356 L N 7.104 128.160 121.223 -0.278 0.000 2.358 356 L HA 0.401 4.739 4.340 -0.003 0.000 0.274 356 L C 1.062 177.809 176.870 -0.205 0.000 1.136 356 L CA 0.579 55.330 54.840 -0.148 0.000 0.970 356 L CB 0.043 42.084 42.059 -0.029 0.000 1.314 356 L HN 0.591 nan 8.230 nan 0.000 0.427 357 I N 4.450 124.868 120.570 -0.253 0.000 2.194 357 I HA -0.199 3.969 4.170 -0.003 0.000 0.246 357 I C -0.571 175.266 176.117 -0.466 0.000 1.093 357 I CA 1.094 62.163 61.300 -0.384 0.000 1.355 357 I CB -1.236 36.562 38.000 -0.338 0.000 1.046 357 I HN 0.494 nan 8.210 nan 0.000 0.413 358 P HA -0.152 nan 4.420 nan 0.000 0.218 358 P C 1.608 178.773 177.300 -0.224 0.000 1.149 358 P CA 1.176 64.097 63.100 -0.298 0.000 0.817 358 P CB -0.013 31.515 31.700 -0.286 0.000 0.785 359 Q N -0.900 118.810 119.800 -0.150 0.000 2.096 359 Q HA -0.068 4.270 4.340 -0.003 0.000 0.197 359 Q C 2.129 178.116 176.000 -0.023 0.000 0.964 359 Q CA 0.904 56.665 55.803 -0.070 0.000 0.838 359 Q CB -1.304 27.420 28.738 -0.024 0.000 0.906 359 Q HN 0.228 nan 8.270 nan 0.000 0.444 360 L N 0.565 121.755 121.223 -0.055 0.000 2.042 360 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 360 L C 1.768 178.792 176.870 0.255 0.000 1.076 360 L CA 1.949 56.820 54.840 0.051 0.000 0.749 360 L CB -0.627 41.416 42.059 -0.026 0.000 0.893 360 L HN 0.307 nan 8.230 nan 0.000 0.432 361 H N -1.239 117.870 119.070 0.066 0.000 2.563 361 H HA 0.080 4.633 4.556 -0.005 0.000 0.272 361 H C 1.057 176.255 175.328 -0.217 0.000 1.005 361 H CA 0.108 56.145 56.048 -0.020 0.000 1.171 361 H CB 0.179 29.855 29.762 -0.142 0.000 1.351 361 H HN 0.346 nan 8.280 nan 0.000 0.602 362 R N 0.571 121.102 120.500 0.053 0.000 2.577 362 R HA 0.014 4.352 4.340 -0.003 0.000 0.344 362 R C -0.338 176.047 176.300 0.141 0.000 1.037 362 R CA -0.211 55.895 56.100 0.011 0.000 1.102 362 R CB 0.624 30.891 30.300 -0.055 0.000 1.313 362 R HN 0.115 nan 8.270 nan 0.000 0.561 363 D N 1.665 122.231 120.400 0.276 0.000 2.342 363 D HA -0.011 4.627 4.640 -0.003 0.000 0.260 363 D C 0.483 176.924 176.300 0.235 0.000 1.278 363 D CA 0.421 54.554 54.000 0.221 0.000 0.910 363 D CB 0.909 41.831 40.800 0.204 0.000 1.079 363 D HN 0.026 nan 8.370 nan 0.000 0.496 364 K N 1.319 121.802 120.400 0.138 0.000 2.280 364 K HA -0.116 4.202 4.320 -0.003 0.000 0.202 364 K C 1.889 178.521 176.600 0.053 0.000 1.047 364 K CA 1.340 57.691 56.287 0.107 0.000 0.942 364 K CB 0.010 32.550 32.500 0.068 0.000 0.739 364 K HN 0.520 nan 8.250 nan 0.000 0.457 365 T N -0.841 113.730 114.554 0.028 0.000 3.007 365 T HA -0.029 4.319 4.350 -0.003 0.000 0.270 365 T C 1.653 176.303 174.700 -0.083 0.000 1.107 365 T CA 0.642 62.731 62.100 -0.018 0.000 1.118 365 T CB -0.013 68.848 68.868 -0.012 0.000 0.889 365 T HN -0.032 nan 8.240 nan 0.000 0.506 366 I N -1.220 119.270 120.570 -0.132 0.000 2.899 366 I HA 0.255 4.423 4.170 -0.003 0.000 0.257 366 I C 1.564 177.378 176.117 -0.505 0.000 1.115 366 I CA 0.401 61.467 61.300 -0.391 0.000 1.451 366 I CB -0.838 36.794 38.000 -0.613 0.000 1.251 366 I HN 0.335 nan 8.210 nan 0.000 0.456 367 W N 1.758 123.014 121.300 -0.073 0.000 3.211 367 W HA 0.464 5.127 4.660 0.006 0.000 0.292 367 W C 1.278 177.742 176.519 -0.093 0.000 1.268 367 W CA 0.812 58.090 57.345 -0.111 0.000 1.702 367 W CB -0.035 29.353 29.460 -0.119 0.000 1.092 367 W HN 0.255 nan 8.180 nan 0.000 0.643 368 G N 0.931 109.786 108.800 0.092 0.000 2.631 368 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.504 368 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.504 368 G C 0.041 174.981 174.900 0.067 0.000 1.306 368 G CA -0.162 44.969 45.100 0.051 0.000 0.897 368 G HN 0.023 nan 8.290 nan 0.000 0.520 369 D N 0.401 120.825 120.400 0.041 0.000 2.289 369 D HA 0.035 4.673 4.640 -0.003 0.000 0.207 369 D C 1.597 177.918 176.300 0.035 0.000 0.966 369 D CA 1.327 55.350 54.000 0.038 0.000 0.868 369 D CB -0.059 40.758 40.800 0.027 0.000 0.943 369 D HN 0.607 nan 8.370 nan 0.000 0.514 370 D N 0.934 121.353 120.400 0.032 0.000 2.676 370 D HA -0.069 4.569 4.640 -0.003 0.000 0.239 370 D C 1.739 178.041 176.300 0.003 0.000 1.213 370 D CA -0.111 53.902 54.000 0.021 0.000 0.835 370 D CB -0.449 40.361 40.800 0.017 0.000 1.009 370 D HN 0.091 nan 8.370 nan 0.000 0.479 371 V N -2.349 117.568 119.914 0.006 0.000 2.688 371 V HA -0.177 3.941 4.120 -0.003 0.000 0.256 371 V C 1.629 177.669 176.094 -0.089 0.000 1.084 371 V CA 1.245 63.515 62.300 -0.051 0.000 1.103 371 V CB -0.470 31.336 31.823 -0.029 0.000 0.688 371 V HN 0.060 nan 8.190 nan 0.000 0.480 372 E N 0.584 120.767 120.200 -0.029 0.000 2.442 372 E HA 0.112 4.460 4.350 -0.003 0.000 0.195 372 E C 0.675 177.297 176.600 0.036 0.000 1.030 372 E CA 0.098 56.499 56.400 0.002 0.000 0.869 372 E CB 0.086 29.815 29.700 0.048 0.000 0.857 372 E HN 0.817 nan 8.360 nan 0.000 0.505 373 E N 0.316 120.524 120.200 0.014 0.000 2.366 373 E HA 0.116 4.464 4.350 -0.003 0.000 0.266 373 E C -0.609 175.991 176.600 0.000 0.000 1.051 373 E CA -0.400 56.028 56.400 0.047 0.000 0.884 373 E CB 0.786 30.507 29.700 0.035 0.000 1.006 373 E HN -0.096 nan 8.360 nan 0.000 0.417 374 F N 3.142 123.033 119.950 -0.099 0.000 2.368 374 F HA 0.226 4.752 4.527 -0.001 0.000 0.362 374 F C 0.010 175.761 175.800 -0.081 0.000 1.137 374 F CA -0.375 57.501 58.000 -0.208 0.000 1.161 374 F CB 0.305 39.163 39.000 -0.237 0.000 1.265 374 F HN 0.215 nan 8.300 nan 0.000 0.530 375 R N 7.795 128.026 120.500 -0.448 0.000 2.576 375 R HA 0.344 4.682 4.340 -0.003 0.000 0.283 375 R C -2.356 173.737 176.300 -0.346 0.000 1.493 375 R CA -1.639 54.302 56.100 -0.264 0.000 1.170 375 R CB 1.091 31.324 30.300 -0.111 0.000 1.189 375 R HN 0.296 nan 8.270 nan 0.000 0.542 376 P HA -0.165 nan 4.420 nan 0.000 0.218 376 P C 0.160 177.412 177.300 -0.080 0.000 1.146 376 P CA 1.121 64.009 63.100 -0.353 0.000 0.813 376 P CB 0.380 31.729 31.700 -0.584 0.000 0.778 377 E N -0.800 119.405 120.200 0.008 0.000 2.331 377 E HA -0.151 4.197 4.350 -0.003 0.000 0.199 377 E C 1.827 178.423 176.600 -0.006 0.000 1.008 377 E CA 0.688 57.129 56.400 0.068 0.000 0.843 377 E CB -0.592 29.164 29.700 0.093 0.000 0.761 377 E HN 0.263 nan 8.360 nan 0.000 0.507 378 R N -0.579 119.871 120.500 -0.084 0.000 2.200 378 R HA -0.106 4.232 4.340 -0.003 0.000 0.234 378 R C 0.796 176.885 176.300 -0.353 0.000 1.127 378 R CA 0.928 56.902 56.100 -0.210 0.000 0.989 378 R CB -0.199 29.900 30.300 -0.335 0.000 0.869 378 R HN 0.214 nan 8.270 nan 0.000 0.459 379 F N 0.180 120.068 119.950 -0.103 0.000 2.660 379 F HA 0.135 4.659 4.527 -0.006 0.000 0.302 379 F C 1.653 177.418 175.800 -0.059 0.000 1.103 379 F CA -0.050 57.886 58.000 -0.107 0.000 1.340 379 F CB 0.198 39.088 39.000 -0.184 0.000 1.048 379 F HN -0.025 nan 8.300 nan 0.000 0.551 380 E N 0.603 120.842 120.200 0.064 0.000 2.110 380 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 380 E C 0.046 176.671 176.600 0.041 0.000 0.988 380 E CA 0.989 57.427 56.400 0.064 0.000 0.804 380 E CB -0.048 29.682 29.700 0.050 0.000 0.745 380 E HN 0.390 nan 8.360 nan 0.000 0.458 381 N N 0.289 118.991 118.700 0.004 0.000 2.841 381 N HA 0.105 4.843 4.740 -0.003 0.000 0.257 381 N C -2.286 173.209 175.510 -0.025 0.000 1.396 381 N CA -0.898 52.148 53.050 -0.006 0.000 0.823 381 N CB 1.522 39.995 38.487 -0.023 0.000 1.162 381 N HN -0.038 nan 8.380 nan 0.000 0.503 382 P HA -0.193 nan 4.420 nan 0.000 0.221 382 P C 1.236 178.532 177.300 -0.008 0.000 1.145 382 P CA 1.067 64.181 63.100 0.022 0.000 0.795 382 P CB 0.208 31.967 31.700 0.099 0.000 0.775 383 S N -0.583 115.112 115.700 -0.010 0.000 2.474 383 S HA -0.025 4.443 4.470 -0.003 0.000 0.235 383 S C 1.961 176.530 174.600 -0.053 0.000 0.997 383 S CA 0.855 59.043 58.200 -0.020 0.000 0.949 383 S CB -1.136 62.057 63.200 -0.012 0.000 0.766 383 S HN 0.165 nan 8.310 nan 0.000 0.517 384 A N 1.093 123.866 122.820 -0.078 0.000 2.167 384 A HA 0.379 4.697 4.320 -0.003 0.000 0.214 384 A C 0.923 178.405 177.584 -0.170 0.000 1.151 384 A CA -0.012 51.957 52.037 -0.113 0.000 0.735 384 A CB -0.564 18.364 19.000 -0.120 0.000 0.802 384 A HN 0.611 nan 8.150 nan 0.000 0.467 385 I N 1.765 122.225 120.570 -0.183 0.000 2.517 385 I HA 0.134 4.302 4.170 -0.003 0.000 0.285 385 I C -2.064 173.949 176.117 -0.174 0.000 1.106 385 I CA -1.725 59.419 61.300 -0.259 0.000 1.402 385 I CB 0.694 38.561 38.000 -0.222 0.000 1.399 385 I HN 0.085 nan 8.210 nan 0.000 0.535 386 P HA 0.044 nan 4.420 nan 0.000 0.271 386 P C -0.715 176.530 177.300 -0.092 0.000 1.233 386 P CA -0.424 62.599 63.100 -0.129 0.000 0.789 386 P CB 0.379 31.998 31.700 -0.134 0.000 0.951 387 Q N 0.423 120.165 119.800 -0.098 0.000 2.315 387 Q HA -0.048 4.290 4.340 -0.003 0.000 0.289 387 Q C 0.074 176.013 176.000 -0.101 0.000 1.044 387 Q CA 0.575 56.260 55.803 -0.197 0.000 0.920 387 Q CB -0.309 28.277 28.738 -0.252 0.000 1.214 387 Q HN 0.563 nan 8.270 nan 0.000 0.392 388 H N -0.282 118.846 119.070 0.097 0.000 2.861 388 H HA -0.264 4.297 4.556 0.009 0.000 0.289 388 H C 0.640 176.065 175.328 0.161 0.000 1.176 388 H CA 0.281 56.404 56.048 0.125 0.000 1.146 388 H CB -1.126 28.690 29.762 0.089 0.000 1.330 388 H HN 0.718 nan 8.280 nan 0.000 0.379 389 A N -0.103 122.864 122.820 0.244 0.000 2.081 389 A HA 0.228 4.546 4.320 -0.003 0.000 0.214 389 A C 0.450 178.395 177.584 0.603 0.000 1.158 389 A CA 0.582 52.789 52.037 0.283 0.000 0.724 389 A CB 0.419 19.432 19.000 0.021 0.000 0.826 389 A HN 0.273 nan 8.150 nan 0.000 0.463 390 F N 0.730 120.917 119.950 0.395 0.000 2.500 390 F HA 0.538 5.059 4.527 -0.009 0.000 0.349 390 F C -0.452 175.624 175.800 0.459 0.000 1.127 390 F CA -1.220 57.062 58.000 0.471 0.000 0.998 390 F CB 1.455 40.714 39.000 0.431 0.000 1.237 390 F HN -0.176 nan 8.300 nan 0.000 0.439 391 K N 7.491 128.059 120.400 0.280 0.000 3.239 391 K HA 0.234 4.552 4.320 -0.003 0.000 0.204 391 K C -2.278 174.271 176.600 -0.085 0.000 1.126 391 K CA -1.050 55.287 56.287 0.084 0.000 0.948 391 K CB 0.713 33.370 32.500 0.261 0.000 0.818 391 K HN 0.367 nan 8.250 nan 0.000 0.480 392 P HA -0.053 nan 4.420 nan 0.000 0.226 392 P C 0.365 177.290 177.300 -0.624 0.000 1.153 392 P CA 0.701 63.510 63.100 -0.485 0.000 0.777 392 P CB 0.052 31.313 31.700 -0.731 0.000 0.794 393 F N -0.119 119.741 119.950 -0.150 0.000 2.708 393 F HA 0.448 4.972 4.527 -0.006 0.000 0.300 393 F C 1.731 177.373 175.800 -0.263 0.000 1.118 393 F CA 0.400 58.313 58.000 -0.145 0.000 1.307 393 F CB -0.082 38.861 39.000 -0.095 0.000 0.986 393 F HN 0.041 nan 8.300 nan 0.000 0.522 394 G N 1.471 110.085 108.800 -0.310 0.000 2.584 394 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.229 394 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.229 394 G C -0.950 173.592 174.900 -0.597 0.000 1.320 394 G CA -0.342 44.260 45.100 -0.830 0.000 0.891 394 G HN 0.485 nan 8.290 nan 0.000 0.573 395 N N -0.422 117.902 118.700 -0.627 0.000 2.277 395 N HA 0.675 5.413 4.740 -0.003 0.000 0.286 395 N C 0.758 176.160 175.510 -0.179 0.000 1.140 395 N CA 1.585 54.465 53.050 -0.284 0.000 0.799 395 N CB 1.488 39.839 38.487 -0.227 0.000 1.596 395 N HN 2.403 nan 8.380 nan 0.000 0.473 396 G N 1.903 110.671 108.800 -0.054 0.000 2.614 396 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.303 396 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.303 396 G C 0.695 175.578 174.900 -0.027 0.000 1.270 396 G CA 0.944 46.030 45.100 -0.022 0.000 0.988 396 G HN 0.879 nan 8.290 nan 0.000 0.551 397 Q N -0.264 119.515 119.800 -0.035 0.000 2.364 397 Q HA 0.049 4.387 4.340 -0.003 0.000 0.207 397 Q C 1.810 177.793 176.000 -0.028 0.000 0.970 397 Q CA 1.409 57.218 55.803 0.009 0.000 0.888 397 Q CB 0.061 28.812 28.738 0.022 0.000 0.951 397 Q HN 0.422 nan 8.270 nan 0.000 0.469 398 R N 0.598 120.990 120.500 -0.181 0.000 2.466 398 R HA 0.411 4.749 4.340 -0.003 0.000 0.279 398 R C 0.019 176.171 176.300 -0.246 0.000 0.976 398 R CA 0.334 56.279 56.100 -0.258 0.000 1.081 398 R CB 0.168 30.214 30.300 -0.423 0.000 1.215 398 R HN 0.324 nan 8.270 nan 0.000 0.546 399 A N 0.366 123.094 122.820 -0.155 0.000 2.327 399 A HA 0.111 4.429 4.320 -0.003 0.000 0.255 399 A C 0.268 177.784 177.584 -0.114 0.000 1.099 399 A CA -0.423 51.518 52.037 -0.161 0.000 0.801 399 A CB 0.363 19.319 19.000 -0.074 0.000 1.062 399 A HN 0.444 nan 8.150 nan 0.000 0.496 400 C N 1.340 120.592 119.300 -0.081 0.000 2.590 400 C HA 0.099 4.557 4.460 -0.003 0.000 0.411 400 C C 1.707 176.637 174.990 -0.100 0.000 1.420 400 C CA 0.346 59.332 59.018 -0.054 0.000 1.643 400 C CB -1.871 25.956 27.740 0.144 0.000 2.528 400 C HN 0.746 nan 8.230 nan 0.000 0.606 401 I N 4.347 124.825 120.570 -0.154 0.000 2.876 401 I HA 0.135 4.303 4.170 -0.003 0.000 0.264 401 I C 1.915 177.699 176.117 -0.555 0.000 1.204 401 I CA 1.437 62.590 61.300 -0.246 0.000 1.485 401 I CB -0.023 37.861 38.000 -0.193 0.000 1.103 401 I HN 0.897 nan 8.210 nan 0.000 0.446 402 G N -0.119 108.393 108.800 -0.480 0.000 3.434 402 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.258 402 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.258 402 G C 1.129 175.998 174.900 -0.052 0.000 1.128 402 G CA -0.140 44.711 45.100 -0.414 0.000 0.792 402 G HN 0.400 nan 8.290 nan 0.000 0.539 403 Q N 0.086 119.765 119.800 -0.201 0.000 2.096 403 Q HA -0.243 4.095 4.340 -0.003 0.000 0.208 403 Q C 2.256 178.129 176.000 -0.211 0.000 0.993 403 Q CA 1.702 57.201 55.803 -0.506 0.000 0.862 403 Q CB 0.001 28.207 28.738 -0.887 0.000 0.915 403 Q HN 0.336 nan 8.270 nan 0.000 0.416 404 Q N -0.512 119.279 119.800 -0.015 0.000 2.170 404 Q HA -0.142 4.196 4.340 -0.003 0.000 0.203 404 Q C 1.807 177.974 176.000 0.278 0.000 0.976 404 Q CA 1.128 57.007 55.803 0.126 0.000 0.858 404 Q CB -0.426 28.416 28.738 0.173 0.000 0.907 404 Q HN 0.440 nan 8.270 nan 0.000 0.433 405 F N 1.197 121.286 119.950 0.232 0.000 2.084 405 F HA -0.157 4.367 4.527 -0.005 0.000 0.296 405 F C 2.184 178.130 175.800 0.244 0.000 1.111 405 F CA 1.436 59.615 58.000 0.298 0.000 1.224 405 F CB -0.372 38.859 39.000 0.386 0.000 0.991 405 F HN 0.057 nan 8.300 nan 0.000 0.471 406 A N 0.577 123.703 122.820 0.510 0.000 1.883 406 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 406 A C 2.280 180.021 177.584 0.262 0.000 1.186 406 A CA 1.957 54.231 52.037 0.396 0.000 0.624 406 A CB -1.253 17.986 19.000 0.400 0.000 0.822 406 A HN 0.497 nan 8.150 nan 0.000 0.444 407 L N -1.900 119.452 121.223 0.214 0.000 2.141 407 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 407 L C 2.599 179.545 176.870 0.126 0.000 1.094 407 L CA 1.598 56.538 54.840 0.168 0.000 0.763 407 L CB -0.599 41.536 42.059 0.126 0.000 0.908 407 L HN 0.607 nan 8.230 nan 0.000 0.437 408 H N 0.115 119.210 119.070 0.041 0.000 2.326 408 H HA -0.192 4.362 4.556 -0.004 0.000 0.301 408 H C 2.259 177.569 175.328 -0.030 0.000 1.081 408 H CA 1.957 58.000 56.048 -0.009 0.000 1.334 408 H CB 0.240 29.997 29.762 -0.007 0.000 1.385 408 H HN 0.281 nan 8.280 nan 0.000 0.504 409 E N -0.120 120.077 120.200 -0.005 0.000 2.058 409 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 409 E C 2.259 178.852 176.600 -0.011 0.000 0.997 409 E CA 1.097 57.464 56.400 -0.054 0.000 0.801 409 E CB -0.266 29.417 29.700 -0.029 0.000 0.746 409 E HN 0.562 nan 8.360 nan 0.000 0.450 410 A N 0.162 123.016 122.820 0.056 0.000 1.933 410 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 410 A C 2.371 179.980 177.584 0.043 0.000 1.175 410 A CA 1.965 54.051 52.037 0.082 0.000 0.628 410 A CB -0.828 18.255 19.000 0.139 0.000 0.814 410 A HN 0.360 nan 8.150 nan 0.000 0.444 411 T N 0.103 114.654 114.554 -0.005 0.000 2.777 411 T HA -0.100 4.248 4.350 -0.003 0.000 0.266 411 T C 1.849 176.513 174.700 -0.061 0.000 1.040 411 T CA 1.390 63.472 62.100 -0.029 0.000 1.141 411 T CB -0.370 68.458 68.868 -0.067 0.000 0.868 411 T HN 0.356 nan 8.240 nan 0.000 0.444 412 L N 1.630 122.764 121.223 -0.149 0.000 1.989 412 L HA -0.061 4.277 4.340 -0.003 0.000 0.211 412 L C 2.395 179.247 176.870 -0.030 0.000 1.071 412 L CA 1.740 56.505 54.840 -0.126 0.000 0.749 412 L CB -0.831 41.103 42.059 -0.208 0.000 0.890 412 L HN 0.083 nan 8.230 nan 0.000 0.431 413 V N -0.529 119.375 119.914 -0.016 0.000 2.358 413 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 413 V C 2.504 178.643 176.094 0.076 0.000 1.047 413 V CA 1.566 63.878 62.300 0.020 0.000 1.035 413 V CB -0.808 31.024 31.823 0.015 0.000 0.658 413 V HN 0.506 nan 8.190 nan 0.000 0.452 414 L N 1.576 122.850 121.223 0.086 0.000 2.083 414 L HA -0.002 4.336 4.340 -0.003 0.000 0.209 414 L C 2.313 179.273 176.870 0.151 0.000 1.083 414 L CA 2.284 57.199 54.840 0.125 0.000 0.752 414 L CB -1.314 40.814 42.059 0.116 0.000 0.899 414 L HN 0.273 nan 8.230 nan 0.000 0.433 415 G N -0.849 108.018 108.800 0.112 0.000 2.421 415 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.216 415 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.216 415 G C 1.561 176.552 174.900 0.151 0.000 1.171 415 G CA 1.008 46.178 45.100 0.117 0.000 0.775 415 G HN 0.397 nan 8.290 nan 0.000 0.543 416 M N -0.202 119.491 119.600 0.155 0.000 2.159 416 M HA 0.019 4.497 4.480 -0.003 0.000 0.263 416 M C 2.730 179.247 176.300 0.361 0.000 1.063 416 M CA 1.327 56.768 55.300 0.235 0.000 1.110 416 M CB -0.319 32.380 32.600 0.166 0.000 1.374 416 M HN 0.220 nan 8.290 nan 0.000 0.411 417 M N -0.042 119.784 119.600 0.378 0.000 2.086 417 M HA -0.205 4.273 4.480 -0.003 0.000 0.261 417 M C 2.028 178.762 176.300 0.723 0.000 1.067 417 M CA 1.629 57.329 55.300 0.666 0.000 1.116 417 M CB -0.468 32.487 32.600 0.592 0.000 1.348 417 M HN 0.256 nan 8.290 nan 0.000 0.407 418 L N -0.243 121.264 121.223 0.475 0.000 2.201 418 L HA -0.167 4.171 4.340 -0.003 0.000 0.212 418 L C 2.520 179.526 176.870 0.226 0.000 1.105 418 L CA 1.003 56.081 54.840 0.397 0.000 0.775 418 L CB -0.603 41.623 42.059 0.279 0.000 0.913 418 L HN 0.322 nan 8.230 nan 0.000 0.440 419 K N -0.734 119.743 120.400 0.129 0.000 2.062 419 K HA -0.135 4.183 4.320 -0.003 0.000 0.205 419 K C 2.003 178.447 176.600 -0.260 0.000 1.051 419 K CA 1.046 57.281 56.287 -0.087 0.000 0.941 419 K CB 0.058 32.440 32.500 -0.197 0.000 0.719 419 K HN 0.371 nan 8.250 nan 0.000 0.440 420 H N -1.416 117.600 119.070 -0.091 0.000 2.562 420 H HA 0.128 4.682 4.556 -0.004 0.000 0.267 420 H C -0.257 174.598 175.328 -0.788 0.000 0.959 420 H CA 0.538 56.301 56.048 -0.476 0.000 1.204 420 H CB 0.384 29.722 29.762 -0.707 0.000 1.430 420 H HN 0.026 nan 8.280 nan 0.000 0.545 421 F N 0.105 120.085 119.950 0.050 0.000 2.626 421 F HA 0.294 4.818 4.527 -0.004 0.000 0.311 421 F C -0.198 175.406 175.800 -0.327 0.000 1.088 421 F CA -1.191 56.675 58.000 -0.224 0.000 0.949 421 F CB 1.677 40.343 39.000 -0.557 0.000 1.322 421 F HN -0.255 nan 8.300 nan 0.000 0.461 422 D N 1.271 121.585 120.400 -0.142 0.000 2.168 422 D HA 0.398 5.036 4.640 -0.003 0.000 0.246 422 D C -1.062 175.047 176.300 -0.319 0.000 1.050 422 D CA -0.008 53.934 54.000 -0.096 0.000 0.857 422 D CB 1.688 42.475 40.800 -0.021 0.000 1.169 422 D HN 0.145 nan 8.370 nan 0.000 0.453 423 F N 0.835 120.837 119.950 0.087 0.000 2.458 423 F HA 0.297 4.823 4.527 -0.003 0.000 0.330 423 F C 0.831 176.641 175.800 0.016 0.000 1.082 423 F CA -0.751 57.262 58.000 0.021 0.000 0.995 423 F CB 1.690 40.706 39.000 0.027 0.000 1.170 423 F HN 0.140 nan 8.300 nan 0.000 0.478 424 E N 1.402 121.699 120.200 0.162 0.000 2.246 424 E HA 0.148 4.496 4.350 -0.003 0.000 0.266 424 E C -1.638 175.068 176.600 0.177 0.000 0.880 424 E CA -0.716 55.759 56.400 0.125 0.000 0.762 424 E CB 1.455 31.191 29.700 0.060 0.000 1.180 424 E HN 0.561 nan 8.360 nan 0.000 0.416 425 D N 3.413 123.910 120.400 0.162 0.000 2.619 425 D HA 0.028 4.666 4.640 -0.003 0.000 0.224 425 D C 0.926 177.300 176.300 0.122 0.000 1.133 425 D CA -0.064 54.035 54.000 0.164 0.000 1.017 425 D CB -0.247 40.627 40.800 0.123 0.000 1.077 425 D HN 0.663 nan 8.370 nan 0.000 0.503 426 H N -0.642 118.433 119.070 0.009 0.000 2.489 426 H HA -0.088 4.465 4.556 -0.003 0.000 0.293 426 H C 1.377 176.701 175.328 -0.007 0.000 1.066 426 H CA 1.532 57.574 56.048 -0.010 0.000 1.305 426 H CB -0.002 29.736 29.762 -0.040 0.000 1.386 426 H HN 0.221 nan 8.280 nan 0.000 0.551 427 T N -3.123 111.159 114.554 -0.452 0.000 3.054 427 T HA 0.035 4.383 4.350 -0.003 0.000 0.255 427 T C 0.665 175.312 174.700 -0.088 0.000 1.035 427 T CA -0.007 61.916 62.100 -0.295 0.000 0.941 427 T CB -0.322 68.329 68.868 -0.362 0.000 1.026 427 T HN 0.454 nan 8.240 nan 0.000 0.533 428 N N 1.368 120.054 118.700 -0.024 0.000 2.688 428 N HA -0.230 4.508 4.740 -0.003 0.000 0.258 428 N C -0.567 174.970 175.510 0.045 0.000 1.016 428 N CA 0.169 53.230 53.050 0.019 0.000 0.747 428 N CB -2.278 36.205 38.487 -0.007 0.000 0.895 428 N HN 0.783 nan 8.380 nan 0.000 0.543 429 Y N 0.670 120.962 120.300 -0.013 0.000 2.717 429 Y HA 0.147 4.694 4.550 -0.004 0.000 0.330 429 Y C 0.659 176.576 175.900 0.030 0.000 1.217 429 Y CA -0.024 58.090 58.100 0.023 0.000 1.506 429 Y CB 0.486 39.038 38.460 0.154 0.000 1.268 429 Y HN 0.359 nan 8.280 nan 0.000 0.561 430 E N 6.096 125.872 120.200 -0.706 0.000 2.115 430 E HA 0.258 4.606 4.350 -0.003 0.000 0.282 430 E C -1.432 174.487 176.600 -1.134 0.000 0.987 430 E CA -0.799 55.223 56.400 -0.630 0.000 0.797 430 E CB 0.437 29.926 29.700 -0.351 0.000 1.086 430 E HN 0.713 nan 8.360 nan 0.000 0.397 431 L N 4.590 125.337 121.223 -0.795 0.000 2.601 431 L HA 0.151 4.489 4.340 -0.003 0.000 0.277 431 L C -0.753 175.811 176.870 -0.510 0.000 1.219 431 L CA 1.076 55.464 54.840 -0.754 0.000 0.915 431 L CB 0.336 42.009 42.059 -0.643 0.000 1.160 431 L HN 0.542 nan 8.230 nan 0.000 0.494 432 D N 5.592 125.768 120.400 -0.372 0.000 2.476 432 D HA 0.279 4.917 4.640 -0.003 0.000 0.251 432 D C -0.806 175.366 176.300 -0.214 0.000 1.291 432 D CA -0.239 53.623 54.000 -0.230 0.000 0.939 432 D CB 0.604 41.323 40.800 -0.135 0.000 1.221 432 D HN 0.459 nan 8.370 nan 0.000 0.567 433 I N 3.492 123.904 120.570 -0.263 0.000 2.301 433 I HA 0.180 4.348 4.170 -0.003 0.000 0.292 433 I C 0.769 176.793 176.117 -0.156 0.000 1.046 433 I CA -0.595 60.550 61.300 -0.259 0.000 1.282 433 I CB 0.851 38.611 38.000 -0.400 0.000 1.409 433 I HN 0.107 nan 8.210 nan 0.000 0.484 434 K N 7.069 127.397 120.400 -0.121 0.000 2.249 434 K HA 0.274 4.592 4.320 -0.003 0.000 0.280 434 K C -0.472 176.100 176.600 -0.046 0.000 1.033 434 K CA -0.315 55.928 56.287 -0.074 0.000 0.946 434 K CB 0.803 33.264 32.500 -0.065 0.000 1.005 434 K HN 0.521 nan 8.250 nan 0.000 0.469 435 E N 2.258 122.441 120.200 -0.029 0.000 2.171 435 E HA 0.161 4.509 4.350 -0.003 0.000 0.271 435 E C -0.780 175.820 176.600 -0.001 0.000 0.916 435 E CA -0.652 55.745 56.400 -0.005 0.000 0.774 435 E CB 1.837 31.537 29.700 0.000 0.000 1.128 435 E HN 0.705 nan 8.360 nan 0.000 0.403 436 T N 0.681 115.240 114.554 0.008 0.000 3.866 436 T HA 0.302 4.650 4.350 -0.003 0.000 0.241 436 T C 0.757 175.470 174.700 0.021 0.000 1.017 436 T CA -0.377 61.730 62.100 0.012 0.000 1.300 436 T CB -0.454 68.416 68.868 0.003 0.000 0.968 436 T HN 0.621 nan 8.240 nan 0.000 0.595 437 L N -0.907 120.331 121.223 0.025 0.000 3.246 437 L HA -0.246 4.092 4.340 -0.003 0.000 0.368 437 L C 1.257 178.145 176.870 0.030 0.000 3.893 437 L CA 1.875 56.731 54.840 0.027 0.000 1.714 437 L CB -2.528 39.544 42.059 0.022 0.000 3.108 437 L HN 0.751 nan 8.230 nan 0.000 0.819 438 T N 0.714 115.281 114.554 0.022 0.000 2.788 438 T HA 0.629 4.977 4.350 -0.003 0.000 0.287 438 T C -0.179 174.558 174.700 0.061 0.000 1.007 438 T CA -0.701 61.422 62.100 0.038 0.000 1.005 438 T CB 1.477 70.352 68.868 0.010 0.000 1.012 438 T HN 0.250 nan 8.240 nan 0.000 0.530 439 L N 0.602 121.896 121.223 0.118 0.000 2.342 439 L HA 0.784 5.122 4.340 -0.003 0.000 0.271 439 L C -0.103 176.894 176.870 0.212 0.000 1.008 439 L CA -1.043 53.898 54.840 0.167 0.000 0.818 439 L CB 1.951 44.162 42.059 0.254 0.000 1.296 439 L HN 0.807 nan 8.230 nan 0.000 0.427 440 K N 2.607 123.030 120.400 0.039 0.000 2.578 440 K HA 0.453 4.771 4.320 -0.003 0.000 0.269 440 K C -2.898 173.435 176.600 -0.445 0.000 0.941 440 K CA -1.317 54.817 56.287 -0.255 0.000 0.847 440 K CB 2.790 35.205 32.500 -0.141 0.000 1.397 440 K HN 0.114 nan 8.250 nan 0.000 0.422 441 P HA 0.061 nan 4.420 nan 0.000 0.271 441 P C -1.481 175.678 177.300 -0.235 0.000 1.216 441 P CA -0.088 62.689 63.100 -0.538 0.000 0.776 441 P CB 0.776 32.070 31.700 -0.677 0.000 0.881 442 E N 1.434 121.576 120.200 -0.097 0.000 2.199 442 E HA 0.463 4.811 4.350 -0.003 0.000 0.269 442 E C 0.566 177.202 176.600 0.061 0.000 0.899 442 E CA -0.666 55.713 56.400 -0.035 0.000 0.772 442 E CB 0.363 30.043 29.700 -0.034 0.000 1.155 442 E HN 0.648 nan 8.360 nan 0.000 0.408 443 G N 3.695 112.503 108.800 0.013 0.000 2.162 443 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.260 443 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.260 443 G C -0.198 174.629 174.900 -0.123 0.000 0.976 443 G CA 0.271 45.391 45.100 0.034 0.000 0.655 443 G HN 0.496 nan 8.290 nan 0.000 0.533 444 F N 2.287 121.869 119.950 -0.613 0.000 2.506 444 F HA 0.524 5.049 4.527 -0.003 0.000 0.371 444 F C 0.530 176.024 175.800 -0.510 0.000 1.078 444 F CA -0.955 56.364 58.000 -1.136 0.000 1.195 444 F CB 0.779 39.184 39.000 -0.992 0.000 1.099 444 F HN 0.584 nan 8.300 nan 0.000 0.548 445 V N 5.900 125.464 119.914 -0.583 0.000 2.962 445 V HA 0.921 5.039 4.120 -0.003 0.000 0.313 445 V C -0.835 175.052 176.094 -0.345 0.000 1.099 445 V CA -0.562 61.488 62.300 -0.418 0.000 0.971 445 V CB 1.026 32.765 31.823 -0.140 0.000 1.028 445 V HN 0.928 nan 8.190 nan 0.000 0.430 446 V N 0.056 119.832 119.914 -0.230 0.000 3.206 446 V HA 0.748 4.866 4.120 -0.003 0.000 0.305 446 V C -0.888 175.098 176.094 -0.180 0.000 1.257 446 V CA -1.033 61.233 62.300 -0.056 0.000 1.057 446 V CB 2.172 33.892 31.823 -0.171 0.000 1.075 446 V HN 1.026 nan 8.190 nan 0.000 0.443 447 K N 0.930 121.204 120.400 -0.211 0.000 2.259 447 K HA 0.869 5.187 4.320 -0.003 0.000 0.252 447 K C -0.761 175.664 176.600 -0.291 0.000 0.936 447 K CA -0.373 55.703 56.287 -0.352 0.000 0.810 447 K CB 2.205 34.460 32.500 -0.408 0.000 1.143 447 K HN 1.178 nan 8.250 nan 0.000 0.427 448 A N 2.931 125.497 122.820 -0.425 0.000 2.291 448 A HA 0.296 4.614 4.320 -0.003 0.000 0.311 448 A C -0.871 176.550 177.584 -0.272 0.000 1.224 448 A CA -0.619 51.079 52.037 -0.565 0.000 0.821 448 A CB 0.573 18.967 19.000 -1.010 0.000 1.172 448 A HN 0.682 nan 8.150 nan 0.000 0.494 449 K N 2.616 122.921 120.400 -0.159 0.000 2.253 449 K HA 0.355 4.673 4.320 -0.003 0.000 0.277 449 K C 0.207 176.865 176.600 0.096 0.000 1.053 449 K CA -0.143 56.130 56.287 -0.024 0.000 0.892 449 K CB 0.714 33.188 32.500 -0.044 0.000 1.102 449 K HN 0.656 nan 8.250 nan 0.000 0.469 450 S N 3.413 119.220 115.700 0.179 0.000 2.560 450 S HA 0.034 4.502 4.470 -0.003 0.000 0.284 450 S C 0.613 175.189 174.600 -0.040 0.000 1.327 450 S CA 0.114 58.364 58.200 0.084 0.000 1.055 450 S CB 0.531 63.774 63.200 0.072 0.000 0.868 450 S HN 0.699 nan 8.310 nan 0.000 0.506 451 K N 2.202 122.523 120.400 -0.132 0.000 2.444 451 K HA 0.118 4.436 4.320 -0.003 0.000 0.193 451 K C -0.096 176.456 176.600 -0.080 0.000 1.024 451 K CA -0.131 56.098 56.287 -0.096 0.000 1.077 451 K CB 0.076 32.503 32.500 -0.122 0.000 0.833 451 K HN 0.530 nan 8.250 nan 0.000 0.517 452 K N 0.674 121.028 120.400 -0.077 0.000 3.096 452 K HA -0.196 4.122 4.320 -0.003 0.000 0.266 452 K C -0.609 175.972 176.600 -0.031 0.000 1.043 452 K CA 0.841 57.102 56.287 -0.043 0.000 0.758 452 K CB -2.192 30.292 32.500 -0.026 0.000 1.260 452 K HN 0.322 nan 8.250 nan 0.000 0.481 453 I N 2.666 123.223 120.570 -0.021 0.000 2.312 453 I HA 0.151 4.319 4.170 -0.003 0.000 0.290 453 I C -1.365 174.808 176.117 0.094 0.000 1.008 453 I CA -2.115 59.182 61.300 -0.005 0.000 1.226 453 I CB 1.125 39.044 38.000 -0.135 0.000 1.371 453 I HN -0.078 nan 8.210 nan 0.000 0.468 454 P HA 0.006 nan 4.420 nan 0.000 0.267 454 P C -0.896 176.458 177.300 0.089 0.000 1.200 454 P CA -0.298 62.828 63.100 0.043 0.000 0.772 454 P CB 1.200 32.911 31.700 0.018 0.000 0.855 455 L N 2.653 123.887 121.223 0.017 0.000 2.307 455 L HA 0.612 4.950 4.340 -0.003 0.000 0.284 455 L C 0.615 177.481 176.870 -0.006 0.000 1.023 455 L CA -0.273 54.557 54.840 -0.016 0.000 0.810 455 L CB 1.193 43.155 42.059 -0.163 0.000 1.231 455 L HN 0.553 nan 8.230 nan 0.000 0.423 456 G N 2.566 111.375 108.800 0.015 0.000 2.634 456 G HA2 0.447 4.405 3.960 -0.003 0.000 0.255 456 G HA3 0.447 4.405 3.960 -0.003 0.000 0.255 456 G C -0.041 174.859 174.900 0.001 0.000 1.205 456 G CA -0.195 44.913 45.100 0.014 0.000 0.884 456 G HN 0.953 nan 8.290 nan 0.000 0.549 457 G N -0.991 107.813 108.800 0.006 0.000 2.467 457 G HA2 0.429 4.387 3.960 -0.003 0.000 0.257 457 G HA3 0.429 4.387 3.960 -0.003 0.000 0.257 457 G C 0.530 175.436 174.900 0.010 0.000 1.227 457 G CA -0.655 44.447 45.100 0.003 0.000 0.835 457 G HN 0.623 nan 8.290 nan 0.000 0.556 458 I N 0.000 120.574 120.570 0.006 0.000 2.984 458 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 458 I CA 0.000 61.309 61.300 0.014 0.000 1.566 458 I CB 0.000 38.007 38.000 0.011 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494