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 1zo9_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 0.000 174.648 174.700 -0.087 0.000 1.109 1 T CA 0.000 62.067 62.100 -0.056 0.000 1.349 1 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 2 I N 4.075 124.602 120.570 -0.072 0.000 2.775 2 I HA 0.208 4.376 4.170 -0.003 0.000 0.290 2 I C 0.615 176.673 176.117 -0.099 0.000 1.203 2 I CA 0.261 61.508 61.300 -0.088 0.000 1.433 2 I CB 0.504 38.484 38.000 -0.033 0.000 1.354 2 I HN 0.469 nan 8.210 nan 0.000 0.579 3 K N 5.901 126.197 120.400 -0.174 0.000 2.316 3 K HA 0.294 4.612 4.320 -0.003 0.000 0.251 3 K C -0.600 176.053 176.600 0.089 0.000 0.934 3 K CA -0.718 55.505 56.287 -0.107 0.000 0.802 3 K CB 1.490 33.835 32.500 -0.259 0.000 1.171 3 K HN 0.544 nan 8.250 nan 0.000 0.426 4 E N 4.656 124.931 120.200 0.124 0.000 2.223 4 E HA 0.040 4.388 4.350 -0.003 0.000 0.282 4 E C -0.654 176.085 176.600 0.231 0.000 1.046 4 E CA -0.293 56.203 56.400 0.160 0.000 0.857 4 E CB 0.772 30.528 29.700 0.093 0.000 1.055 4 E HN 0.502 nan 8.360 nan 0.000 0.409 5 M N 6.076 125.815 119.600 0.231 0.000 2.200 5 M HA 0.261 4.739 4.480 -0.003 0.000 0.355 5 M C -2.190 174.175 176.300 0.108 0.000 1.283 5 M CA -1.574 53.809 55.300 0.139 0.000 1.124 5 M CB 0.776 33.380 32.600 0.006 0.000 1.625 5 M HN 0.364 nan 8.290 nan 0.000 0.463 6 P HA 0.109 nan 4.420 nan 0.000 0.271 6 P C -1.843 175.536 177.300 0.131 0.000 1.233 6 P CA -0.234 62.927 63.100 0.102 0.000 0.789 6 P CB 0.483 32.243 31.700 0.100 0.000 0.951 7 Q N 1.165 121.012 119.800 0.079 0.000 2.320 7 Q HA 0.380 4.718 4.340 -0.003 0.000 0.272 7 Q C -2.750 173.244 176.000 -0.011 0.000 1.023 7 Q CA -1.888 53.966 55.803 0.085 0.000 0.855 7 Q CB 1.917 30.694 28.738 0.064 0.000 1.367 7 Q HN 0.235 nan 8.270 nan 0.000 0.406 8 P HA 0.046 nan 4.420 nan 0.000 0.274 8 P C -1.072 176.186 177.300 -0.071 0.000 1.260 8 P CA -0.277 62.758 63.100 -0.108 0.000 0.793 8 P CB 0.475 32.088 31.700 -0.145 0.000 1.048 9 K N -0.254 120.104 120.400 -0.070 0.000 2.485 9 K HA 0.159 4.477 4.320 -0.003 0.000 0.277 9 K C 0.114 176.658 176.600 -0.094 0.000 0.990 9 K CA -0.066 56.154 56.287 -0.113 0.000 0.994 9 K CB -0.534 31.865 32.500 -0.168 0.000 0.906 9 K HN 0.546 nan 8.250 nan 0.000 0.488 10 T N -0.819 113.635 114.554 -0.167 0.000 2.952 10 T HA 0.515 4.863 4.350 -0.003 0.000 0.286 10 T C -0.342 174.196 174.700 -0.270 0.000 1.024 10 T CA -0.882 61.176 62.100 -0.070 0.000 1.029 10 T CB 0.540 69.379 68.868 -0.047 0.000 1.094 10 T HN 0.475 nan 8.240 nan 0.000 0.515 11 F N 1.060 120.975 119.950 -0.059 0.000 2.597 11 F HA 0.574 5.099 4.527 -0.003 0.000 0.336 11 F C 1.502 177.284 175.800 -0.030 0.000 1.432 11 F CA -0.235 57.742 58.000 -0.038 0.000 1.120 11 F CB 0.183 39.164 39.000 -0.033 0.000 1.253 11 F HN 1.257 nan 8.300 nan 0.000 0.546 12 G N 0.768 109.602 108.800 0.056 0.000 2.611 12 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.301 12 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.301 12 G C 1.174 176.104 174.900 0.051 0.000 1.233 12 G CA 0.434 45.558 45.100 0.040 0.000 0.993 12 G HN 0.290 nan 8.290 nan 0.000 0.553 13 E N 0.580 120.808 120.200 0.046 0.000 2.409 13 E HA 0.041 4.390 4.350 -0.003 0.000 0.198 13 E C 2.593 179.218 176.600 0.042 0.000 1.024 13 E CA 0.647 57.069 56.400 0.037 0.000 0.861 13 E CB -0.085 29.633 29.700 0.030 0.000 0.788 13 E HN 0.527 nan 8.360 nan 0.000 0.521 14 L N 0.080 121.342 121.223 0.065 0.000 2.554 14 L HA -0.014 4.324 4.340 -0.003 0.000 0.226 14 L C 0.968 177.860 176.870 0.038 0.000 1.137 14 L CA 0.180 55.048 54.840 0.046 0.000 0.863 14 L CB -0.196 41.886 42.059 0.039 0.000 0.985 14 L HN 0.033 nan 8.230 nan 0.000 0.451 15 K N 0.060 120.495 120.400 0.059 0.000 1.699 15 K HA -0.367 3.951 4.320 -0.003 0.000 0.127 15 K C 0.647 177.262 176.600 0.025 0.000 1.157 15 K CA 2.206 58.505 56.287 0.020 0.000 0.341 15 K CB -0.914 31.569 32.500 -0.028 0.000 0.645 15 K HN 0.238 nan 8.250 nan 0.000 0.848 16 N N 0.753 119.342 118.700 -0.185 0.000 2.336 16 N HA 0.069 4.807 4.740 -0.003 0.000 0.189 16 N C 1.310 176.628 175.510 -0.321 0.000 1.113 16 N CA 0.068 52.895 53.050 -0.372 0.000 0.858 16 N CB 0.098 37.891 38.487 -1.156 0.000 0.970 16 N HN 0.226 nan 8.380 nan 0.000 0.471 17 L N 1.885 123.014 121.223 -0.157 0.000 2.051 17 L HA -0.107 4.231 4.340 -0.003 0.000 0.214 17 L C -1.024 175.784 176.870 -0.102 0.000 1.076 17 L CA 2.034 56.866 54.840 -0.013 0.000 0.758 17 L CB -0.880 41.180 42.059 0.002 0.000 0.890 17 L HN 0.071 nan 8.230 nan 0.000 0.433 18 P HA -0.131 nan 4.420 nan 0.000 0.225 18 P C 1.818 178.883 177.300 -0.391 0.000 1.148 18 P CA 1.069 63.824 63.100 -0.575 0.000 0.779 18 P CB -0.058 30.832 31.700 -1.350 0.000 0.780 19 L N -1.642 119.469 121.223 -0.186 0.000 2.362 19 L HA -0.092 4.246 4.340 -0.003 0.000 0.219 19 L C 1.810 178.727 176.870 0.078 0.000 1.134 19 L CA 0.928 55.797 54.840 0.049 0.000 0.807 19 L CB -0.645 41.564 42.059 0.249 0.000 0.927 19 L HN 0.040 nan 8.230 nan 0.000 0.447 20 L N -0.867 120.409 121.223 0.088 0.000 2.592 20 L HA 0.027 4.365 4.340 -0.003 0.000 0.227 20 L C 0.945 177.814 176.870 -0.001 0.000 1.127 20 L CA 0.117 54.986 54.840 0.049 0.000 0.884 20 L CB -0.466 41.641 42.059 0.079 0.000 1.065 20 L HN 0.276 nan 8.230 nan 0.000 0.457 21 N N 0.941 119.620 118.700 -0.036 0.000 2.895 21 N HA 0.055 4.793 4.740 -0.003 0.000 0.277 21 N C -0.385 175.110 175.510 -0.025 0.000 1.185 21 N CA 0.018 53.044 53.050 -0.041 0.000 1.106 21 N CB 0.299 38.742 38.487 -0.073 0.000 1.422 21 N HN 0.005 nan 8.380 nan 0.000 0.521 22 T N 0.033 114.578 114.554 -0.015 0.000 2.830 22 T HA 0.042 4.390 4.350 -0.003 0.000 0.322 22 T C -0.161 174.532 174.700 -0.011 0.000 1.501 22 T CA -0.728 61.365 62.100 -0.011 0.000 1.036 22 T CB 1.047 69.911 68.868 -0.008 0.000 1.379 22 T HN 0.393 nan 8.240 nan 0.000 0.493 23 D N 1.704 122.097 120.400 -0.013 0.000 2.349 23 D HA 0.110 4.748 4.640 -0.003 0.000 0.224 23 D C 0.314 176.605 176.300 -0.016 0.000 1.029 23 D CA 0.257 54.248 54.000 -0.014 0.000 0.879 23 D CB 0.132 40.923 40.800 -0.017 0.000 0.906 23 D HN 0.526 nan 8.370 nan 0.000 0.528 24 K N 1.025 121.416 120.400 -0.015 0.000 3.084 24 K HA 0.192 4.511 4.320 -0.003 0.000 0.172 24 K C -2.071 174.524 176.600 -0.008 0.000 1.078 24 K CA -1.371 54.907 56.287 -0.015 0.000 0.875 24 K CB 2.202 34.688 32.500 -0.023 0.000 1.064 24 K HN -0.083 nan 8.250 nan 0.000 0.597 25 P HA -0.161 nan 4.420 nan 0.000 0.216 25 P C 1.385 178.666 177.300 -0.031 0.000 1.153 25 P CA 0.980 64.065 63.100 -0.025 0.000 0.848 25 P CB 0.318 32.001 31.700 -0.028 0.000 0.787 26 V N 0.673 120.585 119.914 -0.004 0.000 2.343 26 V HA -0.235 3.884 4.120 -0.003 0.000 0.247 26 V C 2.872 178.993 176.094 0.045 0.000 1.051 26 V CA 1.944 64.254 62.300 0.017 0.000 1.036 26 V CB -1.457 30.400 31.823 0.057 0.000 0.654 26 V HN 0.122 nan 8.190 nan 0.000 0.451 27 Q N -0.283 119.556 119.800 0.065 0.000 2.170 27 Q HA -0.125 4.213 4.340 -0.003 0.000 0.203 27 Q C 2.371 178.398 176.000 0.044 0.000 0.976 27 Q CA 1.597 57.456 55.803 0.095 0.000 0.858 27 Q CB -0.384 28.400 28.738 0.075 0.000 0.907 27 Q HN 0.687 nan 8.270 nan 0.000 0.433 28 A N 0.659 123.484 122.820 0.009 0.000 1.930 28 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 28 A C 2.004 179.566 177.584 -0.037 0.000 1.175 28 A CA 0.970 53.001 52.037 -0.010 0.000 0.627 28 A CB -0.514 18.480 19.000 -0.010 0.000 0.815 28 A HN 0.288 nan 8.150 nan 0.000 0.443 29 L N -1.248 119.938 121.223 -0.062 0.000 2.141 29 L HA -0.153 4.186 4.340 -0.003 0.000 0.209 29 L C 2.777 179.642 176.870 -0.009 0.000 1.094 29 L CA 1.179 55.964 54.840 -0.093 0.000 0.763 29 L CB -0.401 41.526 42.059 -0.220 0.000 0.908 29 L HN 0.406 nan 8.230 nan 0.000 0.437 30 M N -0.534 119.073 119.600 0.012 0.000 2.159 30 M HA -0.236 4.242 4.480 -0.003 0.000 0.263 30 M C 2.356 178.662 176.300 0.011 0.000 1.063 30 M CA 1.675 56.993 55.300 0.030 0.000 1.110 30 M CB -0.277 32.352 32.600 0.049 0.000 1.374 30 M HN 0.092 nan 8.290 nan 0.000 0.411 31 K N 1.102 121.500 120.400 -0.003 0.000 2.097 31 K HA -0.117 4.202 4.320 -0.003 0.000 0.205 31 K C 1.655 178.210 176.600 -0.075 0.000 1.050 31 K CA 1.252 57.526 56.287 -0.021 0.000 0.938 31 K CB -0.094 32.398 32.500 -0.014 0.000 0.718 31 K HN 0.275 nan 8.250 nan 0.000 0.442 32 I N 0.949 121.433 120.570 -0.142 0.000 2.226 32 I HA -0.251 3.918 4.170 -0.003 0.000 0.245 32 I C 2.448 178.367 176.117 -0.330 0.000 1.100 32 I CA 1.131 62.237 61.300 -0.323 0.000 1.374 32 I CB -0.342 37.319 38.000 -0.565 0.000 1.057 32 I HN 0.252 nan 8.210 nan 0.000 0.413 33 A N 0.432 123.189 122.820 -0.104 0.000 1.902 33 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 33 A C 1.973 179.576 177.584 0.033 0.000 1.181 33 A CA 2.003 54.108 52.037 0.113 0.000 0.623 33 A CB -0.583 18.552 19.000 0.225 0.000 0.818 33 A HN 0.339 nan 8.150 nan 0.000 0.443 34 D N -0.236 120.164 120.400 0.000 0.000 2.149 34 D HA -0.142 4.496 4.640 -0.003 0.000 0.198 34 D C 1.928 178.220 176.300 -0.013 0.000 0.990 34 D CA 1.582 55.583 54.000 0.001 0.000 0.839 34 D CB -0.271 40.528 40.800 -0.002 0.000 0.948 34 D HN 0.695 nan 8.370 nan 0.000 0.460 35 E N -0.258 119.913 120.200 -0.048 0.000 2.112 35 E HA 0.020 4.368 4.350 -0.003 0.000 0.190 35 E C 2.115 178.686 176.600 -0.048 0.000 0.979 35 E CA 0.405 56.773 56.400 -0.054 0.000 0.814 35 E CB 0.193 29.843 29.700 -0.085 0.000 0.762 35 E HN 0.260 nan 8.360 nan 0.000 0.460 36 L N -0.619 120.564 121.223 -0.068 0.000 2.463 36 L HA 0.267 4.606 4.340 -0.003 0.000 0.219 36 L C 1.128 178.035 176.870 0.061 0.000 1.088 36 L CA 0.261 55.087 54.840 -0.023 0.000 0.849 36 L CB 0.140 42.142 42.059 -0.094 0.000 1.012 36 L HN 0.210 nan 8.230 nan 0.000 0.468 37 G N 1.365 110.214 108.800 0.081 0.000 2.447 37 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.220 37 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.220 37 G C 0.464 175.443 174.900 0.132 0.000 1.261 37 G CA 0.033 45.191 45.100 0.097 0.000 1.000 37 G HN 0.358 nan 8.290 nan 0.000 0.515 38 E N -0.563 119.692 120.200 0.092 0.000 2.333 38 E HA 0.084 4.432 4.350 -0.003 0.000 0.198 38 E C 1.171 177.780 176.600 0.014 0.000 1.007 38 E CA 1.409 57.843 56.400 0.058 0.000 0.845 38 E CB 0.606 30.335 29.700 0.049 0.000 0.766 38 E HN 0.965 nan 8.360 nan 0.000 0.507 39 I N 0.098 120.686 120.570 0.031 0.000 2.722 39 I HA 0.394 4.563 4.170 -0.003 0.000 0.292 39 I C -1.810 174.345 176.117 0.063 0.000 1.267 39 I CA -1.261 59.984 61.300 -0.091 0.000 1.036 39 I CB 1.496 39.307 38.000 -0.314 0.000 1.281 39 I HN 0.067 nan 8.210 nan 0.000 0.423 40 F N 4.978 124.913 119.950 -0.025 0.000 2.619 40 F HA 0.584 5.110 4.527 -0.002 0.000 0.308 40 F C -1.259 174.596 175.800 0.093 0.000 1.097 40 F CA -0.994 57.020 58.000 0.024 0.000 0.953 40 F CB 1.147 40.181 39.000 0.057 0.000 1.287 40 F HN 0.321 nan 8.300 nan 0.000 0.446 41 K N 2.097 122.667 120.400 0.284 0.000 2.174 41 K HA 0.502 4.820 4.320 -0.003 0.000 0.275 41 K C -2.089 174.758 176.600 0.411 0.000 1.015 41 K CA -0.465 55.954 56.287 0.221 0.000 0.933 41 K CB 0.955 33.533 32.500 0.129 0.000 1.025 41 K HN 0.767 nan 8.250 nan 0.000 0.463 42 F N 3.419 123.508 119.950 0.231 0.000 2.553 42 F HA 0.285 4.810 4.527 -0.003 0.000 0.335 42 F C -0.955 174.945 175.800 0.167 0.000 1.148 42 F CA -0.469 57.696 58.000 0.275 0.000 0.963 42 F CB 1.430 40.697 39.000 0.445 0.000 1.217 42 F HN 0.554 nan 8.300 nan 0.000 0.441 43 E N 4.072 124.207 120.200 -0.108 0.000 2.207 43 E HA 0.830 5.178 4.350 -0.003 0.000 0.270 43 E C -1.102 175.450 176.600 -0.080 0.000 0.927 43 E CA -1.191 55.195 56.400 -0.024 0.000 0.799 43 E CB 2.128 31.812 29.700 -0.027 0.000 1.172 43 E HN 0.632 nan 8.360 nan 0.000 0.404 44 A N 2.515 125.359 122.820 0.040 0.000 2.527 44 A HA 0.645 4.964 4.320 -0.003 0.000 0.293 44 A C -2.697 174.913 177.584 0.044 0.000 1.117 44 A CA -1.778 50.289 52.037 0.050 0.000 0.723 44 A CB 1.132 20.210 19.000 0.130 0.000 1.313 44 A HN 0.350 nan 8.150 nan 0.000 0.411 45 P HA 0.311 nan 4.420 nan 0.000 0.262 45 P C 0.917 178.241 177.300 0.041 0.000 1.199 45 P CA 2.169 65.290 63.100 0.035 0.000 0.763 45 P CB 0.591 32.311 31.700 0.033 0.000 0.790 46 G N 2.680 111.501 108.800 0.035 0.000 2.179 46 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.260 46 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.260 46 G C 0.051 174.973 174.900 0.038 0.000 0.977 46 G CA 0.289 45.409 45.100 0.034 0.000 0.641 46 G HN 0.787 nan 8.290 nan 0.000 0.533 47 R N -2.269 118.259 120.500 0.048 0.000 2.716 47 R HA 0.838 5.176 4.340 -0.003 0.000 0.271 47 R C -1.714 174.629 176.300 0.072 0.000 1.028 47 R CA -0.591 55.541 56.100 0.054 0.000 0.883 47 R CB 1.941 32.276 30.300 0.058 0.000 1.250 47 R HN 1.006 nan 8.270 nan 0.000 0.465 48 V N 0.070 120.026 119.914 0.070 0.000 3.048 48 V HA 0.737 4.855 4.120 -0.003 0.000 0.303 48 V C -1.565 174.568 176.094 0.064 0.000 1.214 48 V CA -0.049 62.305 62.300 0.090 0.000 0.984 48 V CB 2.481 34.343 31.823 0.065 0.000 1.054 48 V HN 1.015 nan 8.190 nan 0.000 0.430 49 T N 4.940 119.542 114.554 0.080 0.000 2.841 49 T HA 0.736 5.084 4.350 -0.003 0.000 0.296 49 T C -1.375 173.275 174.700 -0.084 0.000 1.166 49 T CA -0.668 61.397 62.100 -0.058 0.000 1.007 49 T CB 1.791 70.547 68.868 -0.186 0.000 1.253 49 T HN 0.817 nan 8.240 nan 0.000 0.511 50 R N 1.242 121.586 120.500 -0.259 0.000 2.513 50 R HA 0.484 4.822 4.340 -0.003 0.000 0.301 50 R C -1.565 174.416 176.300 -0.532 0.000 0.968 50 R CA -0.593 55.340 56.100 -0.279 0.000 0.872 50 R CB 1.302 31.468 30.300 -0.225 0.000 1.177 50 R HN 0.499 nan 8.270 nan 0.000 0.444 51 Y N 3.283 123.187 120.300 -0.659 0.000 2.350 51 Y HA 0.301 4.849 4.550 -0.003 0.000 0.340 51 Y C 0.151 175.679 175.900 -0.620 0.000 1.006 51 Y CA -0.398 57.235 58.100 -0.778 0.000 1.166 51 Y CB 0.870 38.525 38.460 -1.341 0.000 1.168 51 Y HN 0.259 nan 8.280 nan 0.000 0.502 52 L N 2.650 123.664 121.223 -0.349 0.000 2.309 52 L HA 0.416 4.754 4.340 -0.003 0.000 0.282 52 L C 0.488 177.253 176.870 -0.175 0.000 1.036 52 L CA -0.240 54.445 54.840 -0.258 0.000 0.806 52 L CB 1.628 43.510 42.059 -0.294 0.000 1.220 52 L HN 0.643 nan 8.230 nan 0.000 0.429 53 S N -0.488 115.157 115.700 -0.092 0.000 2.728 53 S HA 0.074 4.542 4.470 -0.003 0.000 0.257 53 S C 0.303 174.900 174.600 -0.006 0.000 1.060 53 S CA -0.365 57.811 58.200 -0.039 0.000 1.126 53 S CB 0.744 63.960 63.200 0.026 0.000 1.099 53 S HN 0.762 nan 8.310 nan 0.000 0.617 54 S N 0.954 116.650 115.700 -0.007 0.000 2.593 54 S HA 0.429 4.897 4.470 -0.003 0.000 0.297 54 S C 0.661 175.277 174.600 0.027 0.000 1.112 54 S CA -0.574 57.642 58.200 0.027 0.000 1.043 54 S CB 1.603 64.823 63.200 0.033 0.000 1.054 54 S HN 0.082 nan 8.310 nan 0.000 0.516 55 Q N 1.471 121.306 119.800 0.059 0.000 2.167 55 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 55 Q C 2.027 178.055 176.000 0.047 0.000 0.970 55 Q CA 1.286 57.130 55.803 0.068 0.000 0.855 55 Q CB -0.259 28.520 28.738 0.068 0.000 0.911 55 Q HN 0.897 nan 8.270 nan 0.000 0.438 56 R N -0.129 120.392 120.500 0.035 0.000 2.083 56 R HA -0.125 4.213 4.340 -0.003 0.000 0.237 56 R C 2.376 178.694 176.300 0.029 0.000 1.137 56 R CA 1.536 57.657 56.100 0.034 0.000 0.951 56 R CB -0.151 30.171 30.300 0.036 0.000 0.851 56 R HN 0.314 nan 8.270 nan 0.000 0.434 57 L N -0.195 121.034 121.223 0.011 0.000 2.202 57 L HA 0.006 4.344 4.340 -0.003 0.000 0.205 57 L C 2.339 179.160 176.870 -0.080 0.000 1.083 57 L CA 0.467 55.294 54.840 -0.021 0.000 0.790 57 L CB -0.147 41.889 42.059 -0.038 0.000 0.942 57 L HN 0.209 nan 8.230 nan 0.000 0.452 58 I N 0.858 121.381 120.570 -0.078 0.000 2.493 58 I HA -0.280 3.888 4.170 -0.003 0.000 0.254 58 I C 2.600 178.667 176.117 -0.083 0.000 1.160 58 I CA 1.207 62.435 61.300 -0.119 0.000 1.445 58 I CB -0.229 37.718 38.000 -0.089 0.000 1.086 58 I HN 0.342 nan 8.210 nan 0.000 0.433 59 K N 1.076 121.486 120.400 0.016 0.000 2.147 59 K HA -0.175 4.144 4.320 -0.003 0.000 0.205 59 K C 1.567 178.170 176.600 0.005 0.000 1.049 59 K CA 1.417 57.758 56.287 0.090 0.000 0.936 59 K CB -0.263 32.351 32.500 0.190 0.000 0.722 59 K HN 0.377 nan 8.250 nan 0.000 0.446 60 E N 0.819 121.016 120.200 -0.006 0.000 2.112 60 E HA -0.051 4.297 4.350 -0.003 0.000 0.190 60 E C 2.134 178.722 176.600 -0.020 0.000 0.979 60 E CA 0.765 57.185 56.400 0.035 0.000 0.814 60 E CB -0.058 29.683 29.700 0.069 0.000 0.762 60 E HN 0.500 nan 8.360 nan 0.000 0.460 61 A N 0.551 123.214 122.820 -0.261 0.000 2.019 61 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 61 A C 2.119 179.548 177.584 -0.259 0.000 1.164 61 A CA 0.834 52.516 52.037 -0.591 0.000 0.644 61 A CB -0.526 18.105 19.000 -0.615 0.000 0.805 61 A HN 0.326 nan 8.150 nan 0.000 0.449 62 C N 0.521 119.683 119.300 -0.230 0.000 2.576 62 C HA 0.091 4.550 4.460 -0.003 0.000 0.267 62 C C 0.791 175.683 174.990 -0.163 0.000 1.364 62 C CA -0.514 58.330 59.018 -0.291 0.000 1.723 62 C CB -1.461 25.783 27.740 -0.826 0.000 1.778 62 C HN 0.530 nan 8.230 nan 0.000 0.572 63 D N 1.417 121.821 120.400 0.007 0.000 2.344 63 D HA 0.016 4.654 4.640 -0.003 0.000 0.253 63 D C 1.007 177.349 176.300 0.070 0.000 1.255 63 D CA 0.321 54.362 54.000 0.069 0.000 0.894 63 D CB 0.404 41.275 40.800 0.118 0.000 1.067 63 D HN 0.465 nan 8.370 nan 0.000 0.492 64 E N 1.279 121.488 120.200 0.015 0.000 2.338 64 E HA -0.134 4.214 4.350 -0.003 0.000 0.197 64 E C 1.686 178.254 176.600 -0.053 0.000 1.007 64 E CA 0.607 56.993 56.400 -0.023 0.000 0.849 64 E CB 0.196 29.878 29.700 -0.032 0.000 0.774 64 E HN 0.511 nan 8.360 nan 0.000 0.506 65 S N 0.206 115.879 115.700 -0.044 0.000 2.489 65 S HA 0.010 4.478 4.470 -0.003 0.000 0.228 65 S C 1.738 176.248 174.600 -0.149 0.000 0.995 65 S CA 0.245 58.402 58.200 -0.072 0.000 0.934 65 S CB 0.172 63.346 63.200 -0.043 0.000 0.771 65 S HN 0.165 nan 8.310 nan 0.000 0.522 66 R N -1.014 119.359 120.500 -0.212 0.000 2.342 66 R HA 0.403 4.742 4.340 -0.003 0.000 0.204 66 R C -0.885 174.878 176.300 -0.894 0.000 0.882 66 R CA 0.216 56.006 56.100 -0.516 0.000 1.041 66 R CB 0.470 30.432 30.300 -0.563 0.000 1.188 66 R HN 0.388 nan 8.270 nan 0.000 0.598 67 F N 0.185 120.031 119.950 -0.172 0.000 2.565 67 F HA 0.338 4.861 4.527 -0.007 0.000 0.313 67 F C -0.297 175.296 175.800 -0.344 0.000 1.091 67 F CA -1.344 56.494 58.000 -0.270 0.000 0.915 67 F CB 1.893 40.774 39.000 -0.198 0.000 1.208 67 F HN -0.240 nan 8.300 nan 0.000 0.453 68 D N 1.059 121.202 120.400 -0.428 0.000 2.423 68 D HA 0.268 4.906 4.640 -0.003 0.000 0.235 68 D C -1.015 175.108 176.300 -0.294 0.000 1.011 68 D CA -0.835 52.919 54.000 -0.410 0.000 0.963 68 D CB 1.783 42.281 40.800 -0.502 0.000 1.349 68 D HN 0.493 nan 8.370 nan 0.000 0.508 69 K N 1.522 121.831 120.400 -0.151 0.000 2.448 69 K HA 0.106 4.424 4.320 -0.003 0.000 0.278 69 K C -0.550 176.138 176.600 0.147 0.000 1.009 69 K CA -0.122 56.120 56.287 -0.075 0.000 0.995 69 K CB 0.295 32.655 32.500 -0.233 0.000 0.917 69 K HN 0.375 nan 8.250 nan 0.000 0.481 70 N N 3.502 122.279 118.700 0.128 0.000 2.384 70 N HA 0.282 5.020 4.740 -0.003 0.000 0.301 70 N C -1.419 173.968 175.510 -0.204 0.000 1.133 70 N CA -0.726 52.441 53.050 0.195 0.000 0.853 70 N CB 0.981 39.638 38.487 0.283 0.000 1.241 70 N HN 0.512 nan 8.380 nan 0.000 0.502 71 L N 2.469 123.379 121.223 -0.522 0.000 2.261 71 L HA 0.320 4.658 4.340 -0.003 0.000 0.289 71 L C 0.576 177.293 176.870 -0.255 0.000 1.059 71 L CA -0.666 53.854 54.840 -0.534 0.000 0.816 71 L CB 0.575 42.125 42.059 -0.848 0.000 1.191 71 L HN 0.684 nan 8.230 nan 0.000 0.431 72 S N 2.215 117.791 115.700 -0.208 0.000 2.587 72 S HA 0.046 4.514 4.470 -0.003 0.000 0.260 72 S C 0.953 175.389 174.600 -0.273 0.000 1.353 72 S CA -0.645 57.442 58.200 -0.188 0.000 0.995 72 S CB 1.045 64.148 63.200 -0.162 0.000 0.912 72 S HN 0.561 nan 8.310 nan 0.000 0.568 73 Q N 0.725 120.336 119.800 -0.315 0.000 2.096 73 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 73 Q C 2.615 178.103 176.000 -0.854 0.000 0.982 73 Q CA 1.870 57.313 55.803 -0.600 0.000 0.850 73 Q CB -1.179 27.264 28.738 -0.492 0.000 0.901 73 Q HN 0.919 nan 8.270 nan 0.000 0.422 74 A N 1.001 123.556 122.820 -0.441 0.000 1.883 74 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 74 A C 2.212 179.663 177.584 -0.222 0.000 1.186 74 A CA 1.309 53.198 52.037 -0.248 0.000 0.624 74 A CB -0.776 18.166 19.000 -0.097 0.000 0.822 74 A HN 0.334 nan 8.150 nan 0.000 0.444 75 L N -1.095 119.994 121.223 -0.224 0.000 2.141 75 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 75 L C 2.491 179.215 176.870 -0.244 0.000 1.094 75 L CA 1.401 56.121 54.840 -0.200 0.000 0.763 75 L CB -0.452 41.505 42.059 -0.171 0.000 0.908 75 L HN 0.400 nan 8.230 nan 0.000 0.437 76 K N -0.381 119.833 120.400 -0.309 0.000 2.148 76 K HA -0.130 4.189 4.320 -0.003 0.000 0.204 76 K C 2.009 178.571 176.600 -0.063 0.000 1.050 76 K CA 1.202 57.357 56.287 -0.221 0.000 0.942 76 K CB -0.091 32.265 32.500 -0.240 0.000 0.724 76 K HN 0.100 nan 8.250 nan 0.000 0.446 77 F N 0.475 120.375 119.950 -0.083 0.000 2.163 77 F HA -0.109 4.417 4.527 -0.002 0.000 0.297 77 F C 2.264 178.025 175.800 -0.064 0.000 1.094 77 F CA 0.362 58.328 58.000 -0.057 0.000 1.290 77 F CB -1.053 37.902 39.000 -0.074 0.000 1.017 77 F HN -0.260 nan 8.300 nan 0.000 0.483 78 V N 0.285 120.178 119.914 -0.035 0.000 2.490 78 V HA -0.254 3.864 4.120 -0.003 0.000 0.250 78 V C 2.541 178.206 176.094 -0.714 0.000 1.061 78 V CA 1.725 63.729 62.300 -0.492 0.000 1.064 78 V CB -0.707 30.876 31.823 -0.400 0.000 0.670 78 V HN 0.235 nan 8.190 nan 0.000 0.461 79 R N 0.105 120.398 120.500 -0.345 0.000 2.249 79 R HA -0.190 4.149 4.340 -0.003 0.000 0.230 79 R C 1.784 177.961 176.300 -0.205 0.000 1.121 79 R CA 1.444 57.366 56.100 -0.297 0.000 0.997 79 R CB -0.299 29.883 30.300 -0.196 0.000 0.867 79 R HN 0.485 nan 8.270 nan 0.000 0.465 80 D N -0.215 120.151 120.400 -0.057 0.000 2.221 80 D HA -0.181 4.458 4.640 -0.003 0.000 0.204 80 D C 1.246 177.645 176.300 0.165 0.000 0.982 80 D CA 1.399 55.485 54.000 0.143 0.000 0.857 80 D CB 0.011 41.067 40.800 0.425 0.000 0.934 80 D HN 0.521 nan 8.370 nan 0.000 0.475 81 F N -2.291 117.700 119.950 0.069 0.000 2.740 81 F HA 0.548 5.073 4.527 -0.003 0.000 0.304 81 F C 1.706 177.577 175.800 0.119 0.000 1.098 81 F CA -0.233 57.803 58.000 0.059 0.000 1.258 81 F CB -0.079 38.872 39.000 -0.082 0.000 1.061 81 F HN -0.123 nan 8.300 nan 0.000 0.598 82 A N 0.964 123.629 122.820 -0.258 0.000 2.308 82 A HA 0.578 4.896 4.320 -0.003 0.000 0.217 82 A C 1.895 179.230 177.584 -0.415 0.000 1.216 82 A CA 0.518 52.479 52.037 -0.127 0.000 0.864 82 A CB -1.263 17.595 19.000 -0.238 0.000 0.902 82 A HN 0.704 nan 8.150 nan 0.000 0.499 83 G N 1.486 109.810 108.800 -0.793 0.000 2.661 83 G HA2 -0.410 3.549 3.960 -0.003 0.000 0.327 83 G HA3 -0.410 3.549 3.960 -0.003 0.000 0.327 83 G C 0.277 174.808 174.900 -0.615 0.000 1.320 83 G CA 0.719 45.071 45.100 -1.248 0.000 0.997 83 G HN 0.924 nan 8.290 nan 0.000 0.543 84 D N 1.572 121.690 120.400 -0.470 0.000 2.706 84 D HA 0.449 5.087 4.640 -0.003 0.000 0.236 84 D C 1.107 177.442 176.300 0.057 0.000 1.231 84 D CA 0.702 54.654 54.000 -0.082 0.000 0.828 84 D CB -0.510 40.323 40.800 0.056 0.000 1.015 84 D HN 0.772 nan 8.370 nan 0.000 0.484 85 G N -0.053 108.770 108.800 0.039 0.000 2.683 85 G HA2 0.175 4.134 3.960 -0.003 0.000 0.260 85 G HA3 0.175 4.134 3.960 -0.003 0.000 0.260 85 G C 1.078 176.085 174.900 0.179 0.000 1.238 85 G CA -0.679 44.532 45.100 0.183 0.000 0.934 85 G HN 0.268 nan 8.290 nan 0.000 0.534 86 L N -0.962 120.398 121.223 0.229 0.000 2.083 86 L HA -0.086 4.252 4.340 -0.003 0.000 0.209 86 L C 2.540 179.516 176.870 0.176 0.000 1.083 86 L CA 1.032 56.024 54.840 0.253 0.000 0.752 86 L CB -0.316 41.885 42.059 0.236 0.000 0.899 86 L HN 0.513 nan 8.230 nan 0.000 0.433 87 F N 0.707 120.633 119.950 -0.040 0.000 2.259 87 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 87 F C 2.407 178.107 175.800 -0.168 0.000 1.088 87 F CA 1.659 59.592 58.000 -0.113 0.000 1.358 87 F CB -0.066 38.846 39.000 -0.146 0.000 1.040 87 F HN 0.078 nan 8.300 nan 0.000 0.505 88 T N -2.601 111.993 114.554 0.066 0.000 3.176 88 T HA 0.250 4.599 4.350 -0.003 0.000 0.263 88 T C 0.435 174.989 174.700 -0.242 0.000 1.021 88 T CA 0.120 62.146 62.100 -0.124 0.000 0.905 88 T CB -0.753 68.014 68.868 -0.169 0.000 1.057 88 T HN 0.122 nan 8.240 nan 0.000 0.558 89 S N 0.058 115.668 115.700 -0.150 0.000 2.617 89 S HA 0.654 5.122 4.470 -0.003 0.000 0.283 89 S C -0.647 173.785 174.600 -0.281 0.000 1.189 89 S CA -1.151 56.978 58.200 -0.119 0.000 1.036 89 S CB 0.650 63.929 63.200 0.131 0.000 1.014 89 S HN 0.491 nan 8.310 nan 0.000 0.522 90 W N 0.929 122.100 121.300 -0.215 0.000 2.251 90 W HA 0.328 4.985 4.660 -0.004 0.000 0.329 90 W C 1.634 177.888 176.519 -0.441 0.000 1.234 90 W CA -0.453 56.643 57.345 -0.415 0.000 1.228 90 W CB 0.205 29.187 29.460 -0.797 0.000 1.135 90 W HN 0.732 nan 8.180 nan 0.000 0.576 91 T N 0.566 114.968 114.554 -0.253 0.000 2.803 91 T HA -0.281 4.067 4.350 -0.003 0.000 0.269 91 T C 1.504 176.224 174.700 0.034 0.000 1.052 91 T CA 1.928 63.804 62.100 -0.373 0.000 1.136 91 T CB -0.406 68.215 68.868 -0.413 0.000 0.864 91 T HN 0.554 nan 8.240 nan 0.000 0.467 92 H N 0.396 119.572 119.070 0.175 0.000 2.551 92 H HA 0.283 4.837 4.556 -0.003 0.000 0.266 92 H C 0.398 175.835 175.328 0.183 0.000 0.977 92 H CA 0.050 56.193 56.048 0.158 0.000 1.163 92 H CB -0.040 29.772 29.762 0.084 0.000 1.381 92 H HN 0.373 nan 8.280 nan 0.000 0.581 93 E N 2.151 122.426 120.200 0.125 0.000 2.338 93 E HA 0.012 4.360 4.350 -0.003 0.000 0.272 93 E C 0.981 177.722 176.600 0.234 0.000 1.029 93 E CA -0.301 56.226 56.400 0.212 0.000 0.872 93 E CB 1.820 31.637 29.700 0.196 0.000 1.015 93 E HN 0.279 nan 8.360 nan 0.000 0.417 94 K N 3.114 123.628 120.400 0.190 0.000 2.074 94 K HA -0.247 4.072 4.320 -0.003 0.000 0.209 94 K C 1.189 177.877 176.600 0.146 0.000 1.048 94 K CA 1.531 57.912 56.287 0.157 0.000 0.926 94 K CB 0.092 32.665 32.500 0.120 0.000 0.713 94 K HN 0.360 nan 8.250 nan 0.000 0.444 95 N N -0.188 118.604 118.700 0.154 0.000 2.453 95 N HA -0.150 4.589 4.740 -0.003 0.000 0.183 95 N C 1.083 176.668 175.510 0.124 0.000 1.041 95 N CA 0.846 53.976 53.050 0.132 0.000 0.900 95 N CB -0.190 38.387 38.487 0.151 0.000 0.961 95 N HN 0.392 nan 8.380 nan 0.000 0.443 96 W N 2.203 123.551 121.300 0.080 0.000 2.381 96 W HA -0.099 4.558 4.660 -0.005 0.000 0.321 96 W C 2.309 178.888 176.519 0.100 0.000 1.196 96 W CA 1.375 58.759 57.345 0.065 0.000 1.304 96 W CB -0.491 28.974 29.460 0.010 0.000 1.166 96 W HN -0.169 nan 8.180 nan 0.000 0.473 97 K N 1.111 121.376 120.400 -0.225 0.000 2.147 97 K HA -0.201 4.117 4.320 -0.003 0.000 0.205 97 K C 2.116 178.557 176.600 -0.264 0.000 1.049 97 K CA 1.995 58.000 56.287 -0.470 0.000 0.936 97 K CB -0.551 31.941 32.500 -0.013 0.000 0.722 97 K HN 0.189 nan 8.250 nan 0.000 0.446 98 K N -0.565 119.767 120.400 -0.114 0.000 2.025 98 K HA -0.067 4.251 4.320 -0.003 0.000 0.207 98 K C 1.908 178.464 176.600 -0.074 0.000 1.049 98 K CA 1.340 57.596 56.287 -0.053 0.000 0.933 98 K CB -0.278 32.227 32.500 0.009 0.000 0.714 98 K HN 0.157 nan 8.250 nan 0.000 0.438 99 A N 0.316 123.088 122.820 -0.080 0.000 1.930 99 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 99 A C 1.937 179.469 177.584 -0.086 0.000 1.175 99 A CA 1.817 53.833 52.037 -0.034 0.000 0.627 99 A CB -0.898 18.127 19.000 0.041 0.000 0.815 99 A HN 0.641 nan 8.150 nan 0.000 0.443 100 H N 0.722 119.560 119.070 -0.387 0.000 2.290 100 H HA -0.133 4.420 4.556 -0.004 0.000 0.298 100 H C 1.914 177.106 175.328 -0.226 0.000 1.087 100 H CA 2.309 58.101 56.048 -0.426 0.000 1.291 100 H CB -0.129 29.026 29.762 -1.011 0.000 1.369 100 H HN 0.402 nan 8.280 nan 0.000 0.492 101 N N 0.175 118.727 118.700 -0.247 0.000 2.188 101 N HA -0.104 4.635 4.740 -0.003 0.000 0.184 101 N C 2.122 177.546 175.510 -0.142 0.000 1.018 101 N CA 1.434 54.364 53.050 -0.200 0.000 0.858 101 N CB -0.188 38.251 38.487 -0.080 0.000 0.989 101 N HN 0.469 nan 8.380 nan 0.000 0.426 102 I N 0.430 120.945 120.570 -0.091 0.000 2.315 102 I HA -0.155 4.013 4.170 -0.003 0.000 0.248 102 I C 1.555 177.637 176.117 -0.058 0.000 1.117 102 I CA 0.861 62.137 61.300 -0.039 0.000 1.404 102 I CB -0.005 37.993 38.000 -0.003 0.000 1.071 102 I HN 0.051 nan 8.210 nan 0.000 0.419 103 L N -0.451 120.726 121.223 -0.078 0.000 2.554 103 L HA 0.028 4.366 4.340 -0.003 0.000 0.225 103 L C 2.273 179.128 176.870 -0.024 0.000 1.104 103 L CA 0.092 54.891 54.840 -0.069 0.000 0.866 103 L CB -0.137 41.936 42.059 0.023 0.000 1.047 103 L HN 0.220 nan 8.230 nan 0.000 0.468 104 L N 0.862 122.027 121.223 -0.097 0.000 2.043 104 L HA -0.188 4.150 4.340 -0.003 0.000 0.212 104 L C -0.226 176.626 176.870 -0.029 0.000 1.075 104 L CA 1.778 56.584 54.840 -0.057 0.000 0.752 104 L CB -1.249 40.674 42.059 -0.226 0.000 0.891 104 L HN 0.242 nan 8.230 nan 0.000 0.432 105 P HA -0.099 nan 4.420 nan 0.000 0.225 105 P C 1.405 178.496 177.300 -0.349 0.000 1.148 105 P CA 1.041 64.017 63.100 -0.207 0.000 0.779 105 P CB 0.105 31.683 31.700 -0.204 0.000 0.780 106 S N -1.914 113.492 115.700 -0.490 0.000 2.607 106 S HA 0.070 4.538 4.470 -0.003 0.000 0.224 106 S C 0.568 174.691 174.600 -0.795 0.000 0.969 106 S CA 0.670 58.460 58.200 -0.683 0.000 0.927 106 S CB -0.660 62.072 63.200 -0.779 0.000 0.772 106 S HN 0.167 nan 8.310 nan 0.000 0.533 107 F N 1.218 121.166 119.950 -0.003 0.000 2.735 107 F HA 0.287 4.812 4.527 -0.003 0.000 0.308 107 F C 1.175 177.006 175.800 0.051 0.000 1.112 107 F CA -0.711 57.354 58.000 0.108 0.000 1.235 107 F CB -0.108 38.957 39.000 0.108 0.000 1.027 107 F HN 0.020 nan 8.300 nan 0.000 0.528 108 S N -0.676 115.046 115.700 0.037 0.000 2.617 108 S HA 0.050 4.519 4.470 -0.003 0.000 0.259 108 S C 1.367 175.967 174.600 -0.000 0.000 1.301 108 S CA -0.298 57.910 58.200 0.013 0.000 0.984 108 S CB 0.954 64.124 63.200 -0.050 0.000 0.954 108 S HN 0.279 nan 8.310 nan 0.000 0.572 109 Q N 0.176 119.973 119.800 -0.005 0.000 2.124 109 Q HA -0.139 4.200 4.340 -0.003 0.000 0.202 109 Q C 2.337 178.256 176.000 -0.136 0.000 0.977 109 Q CA 2.083 57.875 55.803 -0.018 0.000 0.850 109 Q CB -0.465 28.275 28.738 0.003 0.000 0.901 109 Q HN 0.885 nan 8.270 nan 0.000 0.429 110 Q N -1.056 118.656 119.800 -0.147 0.000 2.084 110 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 110 Q C 1.831 177.662 176.000 -0.282 0.000 0.978 110 Q CA 1.449 57.130 55.803 -0.204 0.000 0.844 110 Q CB -0.259 28.388 28.738 -0.152 0.000 0.898 110 Q HN 0.480 nan 8.270 nan 0.000 0.426 111 A N 0.590 123.233 122.820 -0.295 0.000 1.902 111 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 111 A C 2.037 179.219 177.584 -0.670 0.000 1.181 111 A CA 1.473 53.198 52.037 -0.520 0.000 0.623 111 A CB -0.463 18.254 19.000 -0.472 0.000 0.818 111 A HN 0.399 nan 8.150 nan 0.000 0.443 112 M N -0.088 119.343 119.600 -0.281 0.000 2.080 112 M HA -0.145 4.333 4.480 -0.003 0.000 0.260 112 M C 1.928 178.115 176.300 -0.189 0.000 1.068 112 M CA 1.730 56.995 55.300 -0.058 0.000 1.109 112 M CB -1.219 31.438 32.600 0.095 0.000 1.342 112 M HN 0.416 nan 8.290 nan 0.000 0.405 113 K N -0.523 119.599 120.400 -0.463 0.000 2.147 113 K HA -0.093 4.226 4.320 -0.003 0.000 0.205 113 K C 2.028 178.466 176.600 -0.269 0.000 1.049 113 K CA 1.306 57.219 56.287 -0.624 0.000 0.936 113 K CB -0.552 31.506 32.500 -0.736 0.000 0.722 113 K HN 0.493 nan 8.250 nan 0.000 0.446 114 G N -0.060 108.552 108.800 -0.313 0.000 2.443 114 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.219 114 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.219 114 G C 0.923 175.758 174.900 -0.107 0.000 1.131 114 G CA 0.550 45.503 45.100 -0.245 0.000 0.775 114 G HN 0.222 nan 8.290 nan 0.000 0.547 115 Y N -0.709 119.594 120.300 0.005 0.000 2.490 115 Y HA 0.124 4.672 4.550 -0.004 0.000 0.285 115 Y C 2.331 178.265 175.900 0.056 0.000 1.117 115 Y CA -0.108 58.014 58.100 0.037 0.000 1.262 115 Y CB -0.841 37.643 38.460 0.039 0.000 1.043 115 Y HN 0.397 nan 8.280 nan 0.000 0.553 116 H N 0.404 119.575 119.070 0.169 0.000 2.321 116 H HA -0.238 4.316 4.556 -0.003 0.000 0.295 116 H C 2.284 177.708 175.328 0.159 0.000 1.102 116 H CA 2.138 58.313 56.048 0.211 0.000 1.266 116 H CB -0.104 29.829 29.762 0.285 0.000 1.363 116 H HN 0.241 nan 8.280 nan 0.000 0.492 117 A N 0.219 123.145 122.820 0.176 0.000 1.908 117 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 117 A C 2.483 180.092 177.584 0.040 0.000 1.181 117 A CA 1.972 54.069 52.037 0.099 0.000 0.627 117 A CB -0.651 18.416 19.000 0.111 0.000 0.818 117 A HN 0.561 nan 8.150 nan 0.000 0.445 118 M N -1.305 118.338 119.600 0.073 0.000 2.319 118 M HA -0.025 4.454 4.480 -0.003 0.000 0.265 118 M C 2.252 178.576 176.300 0.041 0.000 1.068 118 M CA 1.097 56.440 55.300 0.072 0.000 1.118 118 M CB -0.322 32.348 32.600 0.117 0.000 1.395 118 M HN 0.410 nan 8.290 nan 0.000 0.435 119 M N -0.673 118.925 119.600 -0.003 0.000 2.175 119 M HA -0.157 4.321 4.480 -0.003 0.000 0.264 119 M C 2.111 178.363 176.300 -0.081 0.000 1.063 119 M CA 1.171 56.443 55.300 -0.047 0.000 1.119 119 M CB -0.403 32.135 32.600 -0.103 0.000 1.377 119 M HN 0.111 nan 8.290 nan 0.000 0.415 120 V N 0.594 120.423 119.914 -0.141 0.000 2.407 120 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 120 V C 2.177 178.243 176.094 -0.048 0.000 1.055 120 V CA 1.947 64.181 62.300 -0.111 0.000 1.049 120 V CB -0.761 31.001 31.823 -0.102 0.000 0.662 120 V HN 0.522 nan 8.190 nan 0.000 0.455 121 D N 0.466 120.857 120.400 -0.015 0.000 2.106 121 D HA -0.204 4.435 4.640 -0.003 0.000 0.191 121 D C 2.044 178.346 176.300 0.004 0.000 0.997 121 D CA 1.768 55.772 54.000 0.007 0.000 0.834 121 D CB 0.018 40.840 40.800 0.037 0.000 0.956 121 D HN 0.317 nan 8.370 nan 0.000 0.448 122 I N 1.326 121.916 120.570 0.034 0.000 2.353 122 I HA -0.138 4.031 4.170 -0.003 0.000 0.248 122 I C 2.734 178.834 176.117 -0.029 0.000 1.119 122 I CA 0.778 62.119 61.300 0.069 0.000 1.417 122 I CB -1.689 36.403 38.000 0.154 0.000 1.078 122 I HN -0.023 nan 8.210 nan 0.000 0.421 123 A N 0.734 123.523 122.820 -0.052 0.000 1.933 123 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 123 A C 2.571 180.045 177.584 -0.183 0.000 1.175 123 A CA 1.537 53.510 52.037 -0.107 0.000 0.628 123 A CB -0.891 18.065 19.000 -0.073 0.000 0.814 123 A HN 0.240 nan 8.150 nan 0.000 0.444 124 V N -0.035 119.790 119.914 -0.149 0.000 2.427 124 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 124 V C 2.625 178.560 176.094 -0.265 0.000 1.051 124 V CA 2.178 64.374 62.300 -0.173 0.000 1.048 124 V CB -0.799 30.960 31.823 -0.107 0.000 0.666 124 V HN 0.638 nan 8.190 nan 0.000 0.456 125 Q N -0.819 118.798 119.800 -0.305 0.000 2.124 125 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 125 Q C 2.325 177.766 176.000 -0.930 0.000 0.977 125 Q CA 1.414 56.920 55.803 -0.495 0.000 0.850 125 Q CB -0.267 28.238 28.738 -0.387 0.000 0.901 125 Q HN 0.472 nan 8.270 nan 0.000 0.429 126 L N 0.610 121.230 121.223 -1.005 0.000 2.017 126 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 126 L C 2.193 178.554 176.870 -0.849 0.000 1.073 126 L CA 1.508 55.668 54.840 -1.133 0.000 0.745 126 L CB -0.794 40.830 42.059 -0.725 0.000 0.894 126 L HN 0.082 nan 8.230 nan 0.000 0.432 127 V N 0.530 120.143 119.914 -0.500 0.000 2.343 127 V HA -0.282 3.837 4.120 -0.003 0.000 0.247 127 V C 2.817 178.858 176.094 -0.089 0.000 1.051 127 V CA 1.567 63.754 62.300 -0.189 0.000 1.036 127 V CB -0.597 31.120 31.823 -0.176 0.000 0.654 127 V HN 0.516 nan 8.190 nan 0.000 0.451 128 Q N 0.073 119.746 119.800 -0.211 0.000 2.084 128 Q HA -0.252 4.086 4.340 -0.003 0.000 0.202 128 Q C 2.294 178.237 176.000 -0.095 0.000 0.978 128 Q CA 1.844 57.565 55.803 -0.137 0.000 0.844 128 Q CB -0.398 28.237 28.738 -0.173 0.000 0.898 128 Q HN 0.676 nan 8.270 nan 0.000 0.426 129 K N -0.144 120.130 120.400 -0.210 0.000 2.032 129 K HA -0.174 4.144 4.320 -0.003 0.000 0.209 129 K C 1.798 178.486 176.600 0.147 0.000 1.048 129 K CA 1.395 57.631 56.287 -0.085 0.000 0.927 129 K CB -0.073 32.339 32.500 -0.146 0.000 0.712 129 K HN 0.146 nan 8.250 nan 0.000 0.441 130 W N 1.831 123.066 121.300 -0.108 0.000 2.402 130 W HA -0.035 4.623 4.660 -0.003 0.000 0.286 130 W C 1.960 178.498 176.519 0.033 0.000 1.221 130 W CA 0.347 57.596 57.345 -0.159 0.000 1.257 130 W CB -0.594 28.544 29.460 -0.537 0.000 1.120 130 W HN 0.197 nan 8.180 nan 0.000 0.551 131 E N 0.154 120.600 120.200 0.410 0.000 2.153 131 E HA -0.145 4.203 4.350 -0.003 0.000 0.194 131 E C 1.820 178.506 176.600 0.143 0.000 0.988 131 E CA 1.006 57.589 56.400 0.304 0.000 0.811 131 E CB -0.300 29.487 29.700 0.145 0.000 0.746 131 E HN 0.376 nan 8.360 nan 0.000 0.466 132 R N 0.120 120.678 120.500 0.096 0.000 2.310 132 R HA 0.184 4.523 4.340 -0.003 0.000 0.202 132 R C 0.725 177.042 176.300 0.028 0.000 0.933 132 R CA -0.144 55.981 56.100 0.042 0.000 1.054 132 R CB 0.150 30.457 30.300 0.012 0.000 0.985 132 R HN 0.036 nan 8.270 nan 0.000 0.489 133 L N 1.594 122.837 121.223 0.034 0.000 2.452 133 L HA 0.074 4.413 4.340 -0.003 0.000 0.267 133 L C 0.476 177.333 176.870 -0.022 0.000 1.188 133 L CA -0.247 54.584 54.840 -0.015 0.000 0.821 133 L CB 0.322 42.343 42.059 -0.063 0.000 1.102 133 L HN 0.142 nan 8.230 nan 0.000 0.470 134 N N 0.808 119.486 118.700 -0.037 0.000 2.408 134 N HA 0.152 4.891 4.740 -0.003 0.000 0.260 134 N C 0.777 176.261 175.510 -0.044 0.000 1.242 134 N CA 0.124 53.155 53.050 -0.031 0.000 0.959 134 N CB 1.271 39.741 38.487 -0.028 0.000 1.201 134 N HN 0.718 nan 8.380 nan 0.000 0.511 135 A N 0.710 123.509 122.820 -0.034 0.000 1.948 135 A HA -0.201 4.117 4.320 -0.003 0.000 0.220 135 A C 1.202 178.756 177.584 -0.049 0.000 1.177 135 A CA 1.874 53.887 52.037 -0.039 0.000 0.636 135 A CB -0.497 18.487 19.000 -0.026 0.000 0.815 135 A HN 0.821 nan 8.150 nan 0.000 0.449 136 D N -0.337 120.039 120.400 -0.040 0.000 2.323 136 D HA 0.041 4.679 4.640 -0.003 0.000 0.239 136 D C 0.144 176.424 176.300 -0.034 0.000 1.129 136 D CA 0.124 54.106 54.000 -0.031 0.000 0.865 136 D CB -0.085 40.705 40.800 -0.015 0.000 0.913 136 D HN 0.627 nan 8.370 nan 0.000 0.517 137 E N 0.198 120.355 120.200 -0.073 0.000 2.316 137 E HA 0.350 4.699 4.350 -0.003 0.000 0.258 137 E C 0.080 176.593 176.600 -0.145 0.000 0.952 137 E CA -0.869 55.463 56.400 -0.115 0.000 0.818 137 E CB 1.596 31.204 29.700 -0.154 0.000 1.260 137 E HN 0.322 nan 8.360 nan 0.000 0.416 138 H N -1.119 117.825 119.070 -0.210 0.000 2.931 138 H HA 0.571 5.125 4.556 -0.003 0.000 0.331 138 H C -1.004 174.156 175.328 -0.281 0.000 1.273 138 H CA -1.018 54.850 56.048 -0.299 0.000 1.171 138 H CB 0.742 30.344 29.762 -0.266 0.000 1.898 138 H HN 0.328 nan 8.280 nan 0.000 0.562 139 I N 0.931 121.362 120.570 -0.231 0.000 2.441 139 I HA 0.156 4.324 4.170 -0.003 0.000 0.295 139 I C -0.182 175.843 176.117 -0.153 0.000 0.994 139 I CA -0.508 60.586 61.300 -0.343 0.000 1.144 139 I CB 2.016 39.560 38.000 -0.760 0.000 1.314 139 I HN 0.443 nan 8.210 nan 0.000 0.445 140 E N 4.976 125.119 120.200 -0.094 0.000 2.014 140 E HA 0.160 4.508 4.350 -0.003 0.000 0.275 140 E C 0.626 177.169 176.600 -0.096 0.000 0.997 140 E CA -0.302 56.057 56.400 -0.069 0.000 0.804 140 E CB 1.604 31.296 29.700 -0.015 0.000 1.090 140 E HN 0.447 nan 8.360 nan 0.000 0.401 141 V N 5.887 125.652 119.914 -0.249 0.000 2.220 141 V HA -0.189 3.930 4.120 -0.003 0.000 0.246 141 V C -0.808 175.272 176.094 -0.022 0.000 1.049 141 V CA 1.772 63.956 62.300 -0.194 0.000 1.003 141 V CB -1.156 30.336 31.823 -0.551 0.000 0.634 141 V HN 0.634 nan 8.190 nan 0.000 0.444 142 P HA -0.149 nan 4.420 nan 0.000 0.218 142 P C 1.264 178.574 177.300 0.016 0.000 1.149 142 P CA 1.446 64.543 63.100 -0.004 0.000 0.817 142 P CB 0.083 31.756 31.700 -0.046 0.000 0.785 143 E N 0.171 120.375 120.200 0.006 0.000 2.051 143 E HA -0.155 4.194 4.350 -0.003 0.000 0.192 143 E C 1.878 178.494 176.600 0.027 0.000 0.991 143 E CA 1.296 57.703 56.400 0.011 0.000 0.799 143 E CB -0.830 28.873 29.700 0.005 0.000 0.748 143 E HN 0.218 nan 8.360 nan 0.000 0.449 144 D N -0.732 119.726 120.400 0.097 0.000 2.183 144 D HA -0.060 4.578 4.640 -0.003 0.000 0.203 144 D C 1.638 178.025 176.300 0.144 0.000 0.969 144 D CA 0.661 54.767 54.000 0.176 0.000 0.842 144 D CB 0.028 41.087 40.800 0.432 0.000 0.957 144 D HN 0.112 nan 8.370 nan 0.000 0.484 145 M N 0.105 119.786 119.600 0.136 0.000 2.229 145 M HA -0.056 4.423 4.480 -0.003 0.000 0.264 145 M C 2.021 178.381 176.300 0.101 0.000 1.063 145 M CA 0.979 56.355 55.300 0.128 0.000 1.114 145 M CB -1.129 31.547 32.600 0.125 0.000 1.387 145 M HN -0.097 nan 8.290 nan 0.000 0.420 146 T N 0.234 114.830 114.554 0.070 0.000 2.821 146 T HA -0.061 4.288 4.350 -0.003 0.000 0.267 146 T C 2.008 176.674 174.700 -0.056 0.000 1.046 146 T CA 0.958 63.107 62.100 0.083 0.000 1.139 146 T CB -0.047 68.870 68.868 0.081 0.000 0.871 146 T HN 0.363 nan 8.240 nan 0.000 0.454 147 R N 0.360 120.754 120.500 -0.176 0.000 2.073 147 R HA -0.025 4.314 4.340 -0.003 0.000 0.234 147 R C 2.442 178.533 176.300 -0.349 0.000 1.134 147 R CA 1.207 57.031 56.100 -0.459 0.000 0.952 147 R CB -0.599 29.102 30.300 -0.997 0.000 0.850 147 R HN 0.299 nan 8.270 nan 0.000 0.433 148 L N 0.768 121.949 121.223 -0.069 0.000 2.027 148 L HA -0.169 4.169 4.340 -0.003 0.000 0.206 148 L C 2.516 179.465 176.870 0.132 0.000 1.074 148 L CA 2.207 57.154 54.840 0.179 0.000 0.745 148 L CB -0.524 41.672 42.059 0.229 0.000 0.898 148 L HN 0.286 nan 8.230 nan 0.000 0.433 149 T N -2.391 112.242 114.554 0.132 0.000 2.857 149 T HA -0.182 4.166 4.350 -0.003 0.000 0.266 149 T C 1.867 176.652 174.700 0.142 0.000 1.048 149 T CA 1.211 63.432 62.100 0.201 0.000 1.139 149 T CB -0.699 68.335 68.868 0.275 0.000 0.874 149 T HN 0.289 nan 8.240 nan 0.000 0.455 150 L N 1.790 122.947 121.223 -0.110 0.000 2.056 150 L HA 0.039 4.378 4.340 -0.003 0.000 0.207 150 L C 1.793 178.545 176.870 -0.196 0.000 1.078 150 L CA 1.940 56.484 54.840 -0.494 0.000 0.749 150 L CB -0.816 40.654 42.059 -0.982 0.000 0.901 150 L HN 0.068 nan 8.230 nan 0.000 0.433 151 D N -1.196 119.179 120.400 -0.041 0.000 2.178 151 D HA -0.136 4.502 4.640 -0.003 0.000 0.202 151 D C 2.076 178.515 176.300 0.232 0.000 0.974 151 D CA 1.559 55.665 54.000 0.176 0.000 0.841 151 D CB -0.128 40.775 40.800 0.172 0.000 0.953 151 D HN 0.361 nan 8.370 nan 0.000 0.478 152 T N 0.461 115.140 114.554 0.207 0.000 2.737 152 T HA -0.110 4.238 4.350 -0.003 0.000 0.265 152 T C 1.904 176.802 174.700 0.330 0.000 1.038 152 T CA 0.441 62.688 62.100 0.245 0.000 1.144 152 T CB -0.165 68.842 68.868 0.231 0.000 0.866 152 T HN 0.069 nan 8.240 nan 0.000 0.434 153 I N 1.546 122.321 120.570 0.342 0.000 2.439 153 I HA 0.077 4.245 4.170 -0.003 0.000 0.251 153 I C 2.399 178.764 176.117 0.413 0.000 1.139 153 I CA 0.914 62.415 61.300 0.335 0.000 1.438 153 I CB -0.832 37.340 38.000 0.288 0.000 1.085 153 I HN 0.233 nan 8.210 nan 0.000 0.427 154 G N 0.427 109.518 108.800 0.485 0.000 2.421 154 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.216 154 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.216 154 G C 1.587 176.736 174.900 0.416 0.000 1.171 154 G CA 1.081 46.555 45.100 0.623 0.000 0.775 154 G HN 0.406 nan 8.290 nan 0.000 0.543 155 L N 0.565 121.965 121.223 0.294 0.000 2.007 155 L HA 0.047 4.385 4.340 -0.003 0.000 0.205 155 L C 2.894 179.858 176.870 0.158 0.000 1.073 155 L CA 1.577 56.532 54.840 0.192 0.000 0.744 155 L CB -0.907 41.246 42.059 0.157 0.000 0.898 155 L HN 0.269 nan 8.230 nan 0.000 0.435 156 C N -0.120 119.275 119.300 0.159 0.000 2.429 156 C HA -0.034 4.424 4.460 -0.003 0.000 0.277 156 C C 2.659 177.613 174.990 -0.059 0.000 1.262 156 C CA 0.772 59.850 59.018 0.100 0.000 1.733 156 C CB -1.879 25.906 27.740 0.076 0.000 2.010 156 C HN 0.754 nan 8.230 nan 0.000 0.483 157 G N -1.544 107.149 108.800 -0.178 0.000 2.539 157 G HA2 0.090 4.048 3.960 -0.003 0.000 0.215 157 G HA3 0.090 4.048 3.960 -0.003 0.000 0.215 157 G C 0.919 175.235 174.900 -0.973 0.000 1.141 157 G CA 0.473 45.181 45.100 -0.654 0.000 0.806 157 G HN 0.536 nan 8.290 nan 0.000 0.533 158 F N -0.948 119.032 119.950 0.051 0.000 2.838 158 F HA 0.343 4.868 4.527 -0.003 0.000 0.329 158 F C 0.825 176.663 175.800 0.062 0.000 1.116 158 F CA -0.999 57.023 58.000 0.036 0.000 1.155 158 F CB 0.050 39.052 39.000 0.004 0.000 1.106 158 F HN 0.006 nan 8.300 nan 0.000 0.538 159 N N 1.298 120.100 118.700 0.171 0.000 2.716 159 N HA -0.317 4.421 4.740 -0.003 0.000 0.250 159 N C -1.076 174.526 175.510 0.153 0.000 1.033 159 N CA 0.560 53.687 53.050 0.129 0.000 0.727 159 N CB -1.417 37.119 38.487 0.083 0.000 0.950 159 N HN 0.518 nan 8.380 nan 0.000 0.541 160 Y N 0.051 120.362 120.300 0.018 0.000 2.376 160 Y HA 0.543 5.091 4.550 -0.003 0.000 0.340 160 Y C -0.054 175.753 175.900 -0.156 0.000 0.965 160 Y CA -1.036 56.993 58.100 -0.118 0.000 1.078 160 Y CB 1.040 39.354 38.460 -0.243 0.000 1.193 160 Y HN 0.025 nan 8.280 nan 0.000 0.452 161 R N 5.994 126.070 120.500 -0.707 0.000 2.215 161 R HA 0.225 4.563 4.340 -0.003 0.000 0.336 161 R C -0.146 175.814 176.300 -0.567 0.000 0.996 161 R CA -0.319 55.526 56.100 -0.426 0.000 0.847 161 R CB 0.512 30.665 30.300 -0.244 0.000 1.127 161 R HN 0.783 nan 8.270 nan 0.000 0.465 162 F N 1.338 121.183 119.950 -0.176 0.000 2.456 162 F HA -0.047 4.478 4.527 -0.003 0.000 0.298 162 F C 0.771 176.600 175.800 0.047 0.000 1.104 162 F CA 0.346 58.297 58.000 -0.082 0.000 1.435 162 F CB 0.094 38.969 39.000 -0.209 0.000 1.078 162 F HN 0.538 nan 8.300 nan 0.000 0.546 163 N N 0.281 119.102 118.700 0.201 0.000 2.725 163 N HA -0.203 4.535 4.740 -0.003 0.000 0.251 163 N C 1.051 176.758 175.510 0.328 0.000 1.031 163 N CA 0.832 54.051 53.050 0.282 0.000 0.720 163 N CB -1.335 37.209 38.487 0.094 0.000 0.930 163 N HN 0.156 nan 8.380 nan 0.000 0.543 164 S N -0.902 114.907 115.700 0.181 0.000 2.419 164 S HA -0.024 4.444 4.470 -0.003 0.000 0.233 164 S C 1.313 175.825 174.600 -0.147 0.000 1.016 164 S CA 0.649 58.841 58.200 -0.012 0.000 0.974 164 S CB -0.085 62.964 63.200 -0.252 0.000 0.786 164 S HN 0.439 nan 8.310 nan 0.000 0.492 165 F N -0.158 119.844 119.950 0.087 0.000 2.802 165 F HA 0.147 4.672 4.527 -0.003 0.000 0.300 165 F C 0.922 176.592 175.800 -0.218 0.000 1.168 165 F CA 0.139 58.090 58.000 -0.083 0.000 1.433 165 F CB -0.403 38.493 39.000 -0.173 0.000 1.115 165 F HN 0.231 nan 8.300 nan 0.000 0.582 166 Y N -0.334 120.051 120.300 0.142 0.000 2.468 166 Y HA 0.267 4.815 4.550 -0.003 0.000 0.268 166 Y C 0.401 176.335 175.900 0.055 0.000 1.177 166 Y CA -0.230 57.925 58.100 0.093 0.000 1.265 166 Y CB -0.020 38.482 38.460 0.070 0.000 1.103 166 Y HN -0.234 nan 8.280 nan 0.000 0.522 167 R N 0.539 121.113 120.500 0.123 0.000 2.621 167 R HA 0.185 4.523 4.340 -0.003 0.000 0.292 167 R C -0.043 176.276 176.300 0.033 0.000 0.969 167 R CA -0.389 55.754 56.100 0.071 0.000 0.887 167 R CB 1.157 31.492 30.300 0.058 0.000 1.180 167 R HN 0.150 nan 8.270 nan 0.000 0.450 168 D N 0.745 121.159 120.400 0.024 0.000 2.346 168 D HA -0.043 4.595 4.640 -0.003 0.000 0.206 168 D C -0.014 176.288 176.300 0.004 0.000 1.001 168 D CA 0.467 54.474 54.000 0.012 0.000 0.871 168 D CB 0.636 41.441 40.800 0.008 0.000 0.943 168 D HN 0.222 nan 8.370 nan 0.000 0.518 169 Q N 0.846 120.648 119.800 0.003 0.000 2.248 169 Q HA 0.443 4.781 4.340 -0.003 0.000 0.263 169 Q C -2.437 173.563 176.000 0.000 0.000 1.007 169 Q CA -1.939 53.863 55.803 -0.002 0.000 0.877 169 Q CB 1.590 30.324 28.738 -0.006 0.000 1.315 169 Q HN -0.007 nan 8.270 nan 0.000 0.454 170 P HA -0.020 nan 4.420 nan 0.000 0.269 170 P C -0.382 176.945 177.300 0.045 0.000 1.215 170 P CA 0.021 63.133 63.100 0.020 0.000 0.780 170 P CB 0.364 32.073 31.700 0.015 0.000 0.898 171 H N 4.139 123.205 119.070 -0.007 0.000 2.897 171 H HA 0.018 4.573 4.556 -0.002 0.000 0.347 171 H C -1.518 173.846 175.328 0.060 0.000 1.068 171 H CA -1.184 54.889 56.048 0.042 0.000 1.426 171 H CB 0.498 30.287 29.762 0.044 0.000 1.410 171 H HN 0.256 nan 8.280 nan 0.000 0.597 172 P HA -0.201 nan 4.420 nan 0.000 0.217 172 P C 1.426 178.852 177.300 0.210 0.000 1.151 172 P CA 1.273 64.408 63.100 0.058 0.000 0.849 172 P CB -0.173 31.510 31.700 -0.029 0.000 0.787 173 F N -0.183 119.994 119.950 0.380 0.000 2.171 173 F HA -0.181 4.344 4.527 -0.003 0.000 0.300 173 F C 1.917 177.731 175.800 0.023 0.000 1.090 173 F CA 1.336 59.434 58.000 0.164 0.000 1.293 173 F CB -0.465 38.597 39.000 0.103 0.000 1.013 173 F HN -0.222 nan 8.300 nan 0.000 0.486 174 I N -0.109 120.553 120.570 0.152 0.000 2.252 174 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 174 I C 2.335 178.415 176.117 -0.062 0.000 1.102 174 I CA 1.542 62.852 61.300 0.016 0.000 1.385 174 I CB -1.812 36.224 38.000 0.059 0.000 1.064 174 I HN 0.131 nan 8.210 nan 0.000 0.414 175 T N 0.749 115.285 114.554 -0.029 0.000 2.720 175 T HA -0.151 4.198 4.350 -0.003 0.000 0.268 175 T C 2.161 176.791 174.700 -0.115 0.000 1.037 175 T CA 1.954 64.022 62.100 -0.054 0.000 1.144 175 T CB -0.140 68.708 68.868 -0.032 0.000 0.864 175 T HN 0.256 nan 8.240 nan 0.000 0.444 176 S N 0.670 116.263 115.700 -0.180 0.000 2.387 176 S HA 0.081 4.549 4.470 -0.003 0.000 0.226 176 S C 1.989 176.363 174.600 -0.377 0.000 1.026 176 S CA 0.772 58.814 58.200 -0.263 0.000 0.972 176 S CB -0.301 62.724 63.200 -0.291 0.000 0.814 176 S HN 0.452 nan 8.310 nan 0.000 0.477 177 M N 1.355 120.667 119.600 -0.480 0.000 2.086 177 M HA -0.106 4.372 4.480 -0.003 0.000 0.261 177 M C 1.896 178.053 176.300 -0.239 0.000 1.067 177 M CA 1.599 56.614 55.300 -0.474 0.000 1.116 177 M CB -0.368 31.959 32.600 -0.454 0.000 1.348 177 M HN 0.152 nan 8.290 nan 0.000 0.407 178 V N 0.636 120.461 119.914 -0.149 0.000 2.332 178 V HA -0.295 3.824 4.120 -0.003 0.000 0.248 178 V C 2.487 178.549 176.094 -0.054 0.000 1.055 178 V CA 2.317 64.574 62.300 -0.071 0.000 1.038 178 V CB -0.944 30.852 31.823 -0.045 0.000 0.651 178 V HN 0.553 nan 8.190 nan 0.000 0.450 179 R N -0.227 120.229 120.500 -0.074 0.000 2.115 179 R HA -0.089 4.249 4.340 -0.003 0.000 0.230 179 R C 2.209 178.521 176.300 0.020 0.000 1.111 179 R CA 1.367 57.448 56.100 -0.032 0.000 0.976 179 R CB -0.330 29.944 30.300 -0.044 0.000 0.870 179 R HN 0.522 nan 8.270 nan 0.000 0.445 180 A N 0.446 123.236 122.820 -0.051 0.000 1.897 180 A HA -0.043 4.276 4.320 -0.003 0.000 0.215 180 A C 2.045 179.792 177.584 0.271 0.000 1.181 180 A CA 0.789 52.870 52.037 0.073 0.000 0.620 180 A CB -0.322 18.367 19.000 -0.519 0.000 0.821 180 A HN 0.292 nan 8.150 nan 0.000 0.443 181 L N -0.676 120.623 121.223 0.126 0.000 2.093 181 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 181 L C 2.338 179.275 176.870 0.112 0.000 1.085 181 L CA 1.691 56.629 54.840 0.163 0.000 0.755 181 L CB -0.498 41.608 42.059 0.079 0.000 0.904 181 L HN 0.426 nan 8.230 nan 0.000 0.435 182 D N 0.024 120.462 120.400 0.065 0.000 2.117 182 D HA -0.252 4.386 4.640 -0.003 0.000 0.197 182 D C 2.048 178.364 176.300 0.026 0.000 0.987 182 D CA 1.061 55.082 54.000 0.035 0.000 0.829 182 D CB 0.211 41.020 40.800 0.014 0.000 0.961 182 D HN 0.192 nan 8.370 nan 0.000 0.460 183 E N 0.123 120.350 120.200 0.045 0.000 2.106 183 E HA -0.083 4.265 4.350 -0.003 0.000 0.192 183 E C 1.834 178.355 176.600 -0.132 0.000 0.984 183 E CA 1.504 57.874 56.400 -0.050 0.000 0.806 183 E CB -0.584 29.106 29.700 -0.017 0.000 0.750 183 E HN 0.266 nan 8.360 nan 0.000 0.458 184 A N 0.739 123.565 122.820 0.011 0.000 1.902 184 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 184 A C 2.377 180.038 177.584 0.127 0.000 1.181 184 A CA 1.787 53.871 52.037 0.078 0.000 0.623 184 A CB -0.679 18.486 19.000 0.276 0.000 0.818 184 A HN 0.483 nan 8.150 nan 0.000 0.443 185 M N -0.295 119.353 119.600 0.080 0.000 2.132 185 M HA -0.155 4.323 4.480 -0.003 0.000 0.263 185 M C 2.077 178.389 176.300 0.020 0.000 1.065 185 M CA 2.059 57.395 55.300 0.060 0.000 1.122 185 M CB -0.357 32.265 32.600 0.035 0.000 1.365 185 M HN 0.623 nan 8.290 nan 0.000 0.411 186 N N 0.435 119.118 118.700 -0.028 0.000 2.223 186 N HA -0.224 4.514 4.740 -0.003 0.000 0.185 186 N C 1.694 177.126 175.510 -0.131 0.000 1.016 186 N CA 1.160 54.170 53.050 -0.067 0.000 0.863 186 N CB -0.087 38.355 38.487 -0.074 0.000 0.983 186 N HN 0.420 nan 8.380 nan 0.000 0.429 187 K N 0.934 121.213 120.400 -0.201 0.000 2.283 187 K HA -0.016 4.303 4.320 -0.003 0.000 0.202 187 K C 2.102 178.643 176.600 -0.098 0.000 1.048 187 K CA 0.313 56.390 56.287 -0.350 0.000 0.948 187 K CB 0.037 32.078 32.500 -0.765 0.000 0.742 187 K HN 0.185 nan 8.250 nan 0.000 0.458 188 L N 1.262 122.555 121.223 0.117 0.000 2.129 188 L HA -0.254 4.084 4.340 -0.003 0.000 0.212 188 L C 2.566 179.488 176.870 0.087 0.000 1.087 188 L CA 1.671 56.627 54.840 0.193 0.000 0.757 188 L CB -0.537 41.598 42.059 0.127 0.000 0.896 188 L HN 0.409 nan 8.230 nan 0.000 0.434 189 Q N 0.245 120.054 119.800 0.014 0.000 2.424 189 Q HA -0.017 4.321 4.340 -0.003 0.000 0.204 189 Q C 0.600 176.581 176.000 -0.031 0.000 0.933 189 Q CA 0.102 55.904 55.803 -0.001 0.000 0.929 189 Q CB -0.018 28.709 28.738 -0.020 0.000 1.037 189 Q HN 0.391 nan 8.270 nan 0.000 0.511 190 R N 1.035 121.477 120.500 -0.096 0.000 2.399 190 R HA 0.206 4.545 4.340 -0.003 0.000 0.324 190 R C 0.759 177.033 176.300 -0.044 0.000 1.030 190 R CA 0.315 56.332 56.100 -0.139 0.000 0.984 190 R CB 0.697 30.735 30.300 -0.436 0.000 0.961 190 R HN 0.312 nan 8.270 nan 0.000 0.433 191 A N 4.044 126.871 122.820 0.011 0.000 1.969 191 A HA -0.093 4.226 4.320 -0.003 0.000 0.218 191 A C 0.570 178.180 177.584 0.044 0.000 1.169 191 A CA 1.003 53.059 52.037 0.031 0.000 0.635 191 A CB 0.150 19.170 19.000 0.034 0.000 0.810 191 A HN 0.670 nan 8.150 nan 0.000 0.445 192 N N -0.285 118.461 118.700 0.076 0.000 2.790 192 N HA 0.179 4.917 4.740 -0.003 0.000 0.256 192 N C -2.463 173.129 175.510 0.137 0.000 1.409 192 N CA -1.027 52.081 53.050 0.096 0.000 0.799 192 N CB 1.286 39.837 38.487 0.107 0.000 1.170 192 N HN 0.200 nan 8.380 nan 0.000 0.507 193 P HA -0.104 nan 4.420 nan 0.000 0.220 193 P C 0.166 177.498 177.300 0.054 0.000 1.144 193 P CA 1.230 64.260 63.100 -0.116 0.000 0.800 193 P CB 0.528 32.124 31.700 -0.173 0.000 0.772 194 D N -0.664 119.792 120.400 0.093 0.000 2.368 194 D HA 0.017 4.655 4.640 -0.003 0.000 0.218 194 D C 0.468 176.833 176.300 0.109 0.000 1.112 194 D CA 0.048 54.103 54.000 0.092 0.000 0.834 194 D CB -0.318 40.511 40.800 0.049 0.000 0.953 194 D HN 0.201 nan 8.370 nan 0.000 0.505 195 D N 1.198 121.697 120.400 0.164 0.000 2.455 195 D HA -0.014 4.624 4.640 -0.003 0.000 0.241 195 D C -1.576 174.714 176.300 -0.017 0.000 1.138 195 D CA -1.456 52.571 54.000 0.045 0.000 0.877 195 D CB 2.077 42.868 40.800 -0.016 0.000 1.187 195 D HN -0.092 nan 8.370 nan 0.000 0.451 196 P HA -0.101 nan 4.420 nan 0.000 0.223 196 P C 0.808 178.032 177.300 -0.127 0.000 1.144 196 P CA 1.049 64.115 63.100 -0.056 0.000 0.783 196 P CB 0.117 31.790 31.700 -0.046 0.000 0.771 197 A N -1.644 121.012 122.820 -0.273 0.000 2.076 197 A HA -0.184 4.135 4.320 -0.003 0.000 0.220 197 A C 1.132 178.448 177.584 -0.447 0.000 1.160 197 A CA 1.303 53.093 52.037 -0.413 0.000 0.653 197 A CB -1.460 17.170 19.000 -0.616 0.000 0.801 197 A HN 0.212 nan 8.150 nan 0.000 0.455 198 Y N -0.115 120.163 120.300 -0.038 0.000 2.524 198 Y HA 0.118 4.667 4.550 -0.002 0.000 0.266 198 Y C 1.260 177.133 175.900 -0.044 0.000 1.180 198 Y CA -0.730 57.339 58.100 -0.052 0.000 1.244 198 Y CB -0.120 38.294 38.460 -0.077 0.000 1.125 198 Y HN 0.249 nan 8.280 nan 0.000 0.524 199 D N 0.564 120.996 120.400 0.053 0.000 2.149 199 D HA -0.189 4.449 4.640 -0.003 0.000 0.198 199 D C 2.017 178.342 176.300 0.042 0.000 0.990 199 D CA 1.375 55.400 54.000 0.041 0.000 0.839 199 D CB 0.119 40.928 40.800 0.014 0.000 0.948 199 D HN 0.318 nan 8.370 nan 0.000 0.460 200 E N 1.016 121.235 120.200 0.033 0.000 2.072 200 E HA -0.101 4.247 4.350 -0.003 0.000 0.191 200 E C 1.653 178.283 176.600 0.050 0.000 0.985 200 E CA 0.904 57.324 56.400 0.032 0.000 0.801 200 E CB -0.238 29.473 29.700 0.018 0.000 0.750 200 E HN 0.168 nan 8.360 nan 0.000 0.452 201 N N 0.540 119.279 118.700 0.064 0.000 2.104 201 N HA -0.151 4.587 4.740 -0.003 0.000 0.190 201 N C 1.594 177.136 175.510 0.053 0.000 1.024 201 N CA 1.302 54.383 53.050 0.051 0.000 0.853 201 N CB -0.131 38.382 38.487 0.044 0.000 1.008 201 N HN 0.240 nan 8.380 nan 0.000 0.424 202 K N 0.822 121.253 120.400 0.052 0.000 2.097 202 K HA -0.041 4.277 4.320 -0.003 0.000 0.205 202 K C 2.180 178.857 176.600 0.128 0.000 1.050 202 K CA 0.541 56.875 56.287 0.078 0.000 0.938 202 K CB -0.007 32.525 32.500 0.053 0.000 0.718 202 K HN 0.115 nan 8.250 nan 0.000 0.442 203 R N 1.183 121.734 120.500 0.086 0.000 2.066 203 R HA -0.190 4.149 4.340 -0.003 0.000 0.232 203 R C 2.365 178.709 176.300 0.073 0.000 1.131 203 R CA 1.663 57.805 56.100 0.070 0.000 0.955 203 R CB -0.017 30.310 30.300 0.044 0.000 0.851 203 R HN 0.060 nan 8.270 nan 0.000 0.432 204 Q N -0.033 119.813 119.800 0.078 0.000 2.084 204 Q HA -0.171 4.168 4.340 -0.003 0.000 0.202 204 Q C 1.712 177.770 176.000 0.097 0.000 0.978 204 Q CA 1.725 57.566 55.803 0.064 0.000 0.844 204 Q CB -0.506 28.266 28.738 0.058 0.000 0.898 204 Q HN 0.355 nan 8.270 nan 0.000 0.426 205 F N 0.580 120.512 119.950 -0.031 0.000 2.095 205 F HA -0.217 4.308 4.527 -0.003 0.000 0.298 205 F C 2.021 177.804 175.800 -0.029 0.000 1.104 205 F CA 1.725 59.703 58.000 -0.036 0.000 1.232 205 F CB -0.212 38.778 39.000 -0.017 0.000 0.987 205 F HN 0.151 nan 8.300 nan 0.000 0.475 206 Q N 0.228 120.087 119.800 0.097 0.000 2.124 206 Q HA -0.241 4.097 4.340 -0.003 0.000 0.202 206 Q C 2.239 178.199 176.000 -0.067 0.000 0.977 206 Q CA 1.759 57.558 55.803 -0.006 0.000 0.850 206 Q CB -0.697 28.079 28.738 0.063 0.000 0.901 206 Q HN 0.650 nan 8.270 nan 0.000 0.429 207 E N 0.549 120.723 120.200 -0.044 0.000 2.106 207 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 207 E C 0.999 177.531 176.600 -0.112 0.000 0.984 207 E CA 0.959 57.326 56.400 -0.056 0.000 0.806 207 E CB 0.229 29.912 29.700 -0.029 0.000 0.750 207 E HN 0.235 nan 8.360 nan 0.000 0.458 208 D N 0.474 120.772 120.400 -0.170 0.000 2.149 208 D HA -0.097 4.542 4.640 -0.003 0.000 0.201 208 D C 2.062 178.153 176.300 -0.348 0.000 0.972 208 D CA 0.747 54.593 54.000 -0.257 0.000 0.835 208 D CB -0.049 40.575 40.800 -0.292 0.000 0.966 208 D HN 0.330 nan 8.370 nan 0.000 0.476 209 I N 0.987 121.320 120.570 -0.395 0.000 2.286 209 I HA -0.227 3.941 4.170 -0.003 0.000 0.248 209 I C 2.471 178.487 176.117 -0.169 0.000 1.115 209 I CA 0.913 62.005 61.300 -0.348 0.000 1.392 209 I CB -0.096 37.721 38.000 -0.305 0.000 1.065 209 I HN -0.075 nan 8.210 nan 0.000 0.418 210 K N 1.008 121.334 120.400 -0.122 0.000 2.097 210 K HA -0.137 4.182 4.320 -0.003 0.000 0.205 210 K C 2.092 178.664 176.600 -0.048 0.000 1.050 210 K CA 1.197 57.447 56.287 -0.061 0.000 0.938 210 K CB 0.080 32.554 32.500 -0.042 0.000 0.718 210 K HN 0.086 nan 8.250 nan 0.000 0.442 211 V N 1.581 121.452 119.914 -0.071 0.000 2.343 211 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 211 V C 2.366 178.474 176.094 0.023 0.000 1.051 211 V CA 1.882 64.164 62.300 -0.030 0.000 1.036 211 V CB -0.334 31.451 31.823 -0.063 0.000 0.654 211 V HN 0.409 nan 8.190 nan 0.000 0.451 212 M N -0.439 119.127 119.600 -0.057 0.000 2.132 212 M HA -0.145 4.334 4.480 -0.003 0.000 0.263 212 M C 2.108 178.503 176.300 0.157 0.000 1.065 212 M CA 1.566 56.918 55.300 0.087 0.000 1.122 212 M CB -0.585 31.926 32.600 -0.149 0.000 1.365 212 M HN 0.371 nan 8.290 nan 0.000 0.411 213 N N 0.462 119.189 118.700 0.046 0.000 2.244 213 N HA -0.132 4.606 4.740 -0.003 0.000 0.183 213 N C 1.064 176.579 175.510 0.009 0.000 1.016 213 N CA 1.160 54.226 53.050 0.027 0.000 0.866 213 N CB -0.207 38.282 38.487 0.003 0.000 0.980 213 N HN 0.317 nan 8.380 nan 0.000 0.430 214 D N 0.989 121.400 120.400 0.019 0.000 2.144 214 D HA -0.101 4.537 4.640 -0.003 0.000 0.200 214 D C 2.048 178.346 176.300 -0.002 0.000 0.978 214 D CA 0.317 54.322 54.000 0.008 0.000 0.833 214 D CB -0.105 40.706 40.800 0.019 0.000 0.961 214 D HN 0.194 nan 8.370 nan 0.000 0.470 215 L N 0.313 121.557 121.223 0.036 0.000 2.056 215 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 215 L C 2.199 178.946 176.870 -0.205 0.000 1.078 215 L CA 0.942 55.759 54.840 -0.039 0.000 0.749 215 L CB -0.111 42.006 42.059 0.098 0.000 0.901 215 L HN -0.167 nan 8.230 nan 0.000 0.433 216 V N 0.191 120.027 119.914 -0.131 0.000 2.332 216 V HA -0.330 3.789 4.120 -0.003 0.000 0.248 216 V C 2.207 178.194 176.094 -0.179 0.000 1.055 216 V CA 2.038 64.226 62.300 -0.187 0.000 1.038 216 V CB -0.841 30.928 31.823 -0.090 0.000 0.651 216 V HN 0.509 nan 8.190 nan 0.000 0.450 217 D N 0.007 120.337 120.400 -0.116 0.000 2.123 217 D HA -0.162 4.476 4.640 -0.003 0.000 0.196 217 D C 2.254 178.486 176.300 -0.115 0.000 0.992 217 D CA 1.274 55.218 54.000 -0.092 0.000 0.833 217 D CB -0.227 40.540 40.800 -0.055 0.000 0.954 217 D HN 0.453 nan 8.370 nan 0.000 0.455 218 K N 0.170 120.480 120.400 -0.151 0.000 2.097 218 K HA -0.032 4.286 4.320 -0.003 0.000 0.205 218 K C 2.328 178.792 176.600 -0.228 0.000 1.050 218 K CA 0.546 56.746 56.287 -0.146 0.000 0.938 218 K CB -0.018 32.409 32.500 -0.122 0.000 0.718 218 K HN 0.179 nan 8.250 nan 0.000 0.442 219 I N 1.025 121.335 120.570 -0.434 0.000 2.226 219 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 219 I C 2.256 178.277 176.117 -0.159 0.000 1.100 219 I CA 1.279 62.319 61.300 -0.434 0.000 1.374 219 I CB -0.216 37.432 38.000 -0.587 0.000 1.057 219 I HN 0.118 nan 8.210 nan 0.000 0.413 220 I N 0.639 121.130 120.570 -0.131 0.000 2.202 220 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 220 I C 2.802 178.897 176.117 -0.035 0.000 1.091 220 I CA 1.339 62.605 61.300 -0.057 0.000 1.368 220 I CB -0.453 37.514 38.000 -0.054 0.000 1.058 220 I HN 0.171 nan 8.210 nan 0.000 0.410 221 A N 0.511 123.305 122.820 -0.043 0.000 1.908 221 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 221 A C 1.891 179.473 177.584 -0.003 0.000 1.181 221 A CA 2.204 54.228 52.037 -0.021 0.000 0.627 221 A CB -0.617 18.370 19.000 -0.021 0.000 0.818 221 A HN 0.355 nan 8.150 nan 0.000 0.445 222 D N -1.029 119.376 120.400 0.007 0.000 2.178 222 D HA -0.105 4.533 4.640 -0.003 0.000 0.202 222 D C 2.085 178.405 176.300 0.033 0.000 0.974 222 D CA 1.297 55.320 54.000 0.039 0.000 0.841 222 D CB -0.223 40.640 40.800 0.105 0.000 0.953 222 D HN 0.379 nan 8.370 nan 0.000 0.478 223 R N 1.459 121.976 120.500 0.028 0.000 2.073 223 R HA 0.021 4.359 4.340 -0.003 0.000 0.229 223 R C 1.708 178.015 176.300 0.011 0.000 1.120 223 R CA 1.292 57.409 56.100 0.028 0.000 0.967 223 R CB -0.161 30.161 30.300 0.035 0.000 0.862 223 R HN 0.016 nan 8.270 nan 0.000 0.436 224 K N -0.408 119.994 120.400 0.004 0.000 2.147 224 K HA -0.022 4.296 4.320 -0.003 0.000 0.205 224 K C 1.767 178.366 176.600 -0.001 0.000 1.049 224 K CA 1.388 57.674 56.287 -0.001 0.000 0.936 224 K CB -0.074 32.423 32.500 -0.005 0.000 0.722 224 K HN 0.262 nan 8.250 nan 0.000 0.446 225 A N 0.839 123.660 122.820 0.002 0.000 2.178 225 A HA 0.024 4.342 4.320 -0.003 0.000 0.211 225 A C 1.014 178.599 177.584 0.001 0.000 1.157 225 A CA -0.014 52.024 52.037 0.001 0.000 0.780 225 A CB 0.080 19.081 19.000 0.003 0.000 0.828 225 A HN 0.153 nan 8.150 nan 0.000 0.476 226 S N -0.119 115.584 115.700 0.005 0.000 2.546 226 S HA 0.313 4.781 4.470 -0.003 0.000 0.290 226 S C 1.235 175.833 174.600 -0.002 0.000 1.290 226 S CA 0.287 58.489 58.200 0.004 0.000 1.069 226 S CB 0.791 63.996 63.200 0.009 0.000 0.846 226 S HN 0.515 nan 8.310 nan 0.000 0.495 227 G N 2.328 111.125 108.800 -0.004 0.000 3.126 227 G HA2 0.436 4.395 3.960 -0.003 0.000 0.224 227 G HA3 0.436 4.395 3.960 -0.003 0.000 0.224 227 G C 0.288 175.183 174.900 -0.008 0.000 1.142 227 G CA 0.435 45.531 45.100 -0.007 0.000 0.759 227 G HN 0.918 nan 8.290 nan 0.000 0.550 228 E N -1.147 119.049 120.200 -0.006 0.000 2.222 228 E HA 0.775 5.124 4.350 -0.003 0.000 0.267 228 E C -0.266 176.328 176.600 -0.010 0.000 0.963 228 E CA -0.351 56.045 56.400 -0.007 0.000 0.837 228 E CB 0.350 30.048 29.700 -0.004 0.000 1.183 228 E HN 0.622 nan 8.360 nan 0.000 0.403 229 Q N 0.552 120.343 119.800 -0.014 0.000 2.314 229 Q HA 0.621 4.959 4.340 -0.003 0.000 0.259 229 Q C -0.055 175.932 176.000 -0.022 0.000 0.951 229 Q CA -0.517 55.273 55.803 -0.022 0.000 0.909 229 Q CB 1.018 29.739 28.738 -0.027 0.000 1.236 229 Q HN 0.590 nan 8.270 nan 0.000 0.444 230 S N 0.882 116.567 115.700 -0.025 0.000 2.681 230 S HA 0.667 5.136 4.470 -0.003 0.000 0.299 230 S C -0.799 173.774 174.600 -0.046 0.000 1.113 230 S CA -0.331 57.855 58.200 -0.022 0.000 1.013 230 S CB 1.438 64.633 63.200 -0.008 0.000 1.076 230 S HN 0.865 nan 8.310 nan 0.000 0.534 231 D N 1.060 121.434 120.400 -0.042 0.000 2.968 231 D HA 0.277 4.915 4.640 -0.003 0.000 0.301 231 D C -1.130 175.163 176.300 -0.011 0.000 1.226 231 D CA -0.401 53.559 54.000 -0.066 0.000 0.746 231 D CB -0.019 40.737 40.800 -0.073 0.000 1.278 231 D HN 0.486 nan 8.370 nan 0.000 0.544 232 D N -0.679 119.725 120.400 0.007 0.000 2.668 232 D HA 0.156 4.795 4.640 -0.003 0.000 0.249 232 D C 1.292 177.615 176.300 0.038 0.000 1.150 232 D CA -0.779 53.253 54.000 0.053 0.000 1.090 232 D CB 0.166 40.981 40.800 0.026 0.000 1.244 232 D HN 0.044 nan 8.370 nan 0.000 0.636 233 L N -0.497 120.639 121.223 -0.144 0.000 2.012 233 L HA -0.058 4.280 4.340 -0.003 0.000 0.210 233 L C 2.020 178.738 176.870 -0.254 0.000 1.073 233 L CA 1.584 56.233 54.840 -0.318 0.000 0.748 233 L CB -0.979 40.689 42.059 -0.652 0.000 0.891 233 L HN 0.535 nan 8.230 nan 0.000 0.431 234 L N -1.062 119.971 121.223 -0.317 0.000 2.083 234 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 234 L C 2.324 179.176 176.870 -0.030 0.000 1.083 234 L CA 2.322 57.113 54.840 -0.082 0.000 0.752 234 L CB -1.062 41.031 42.059 0.058 0.000 0.899 234 L HN 0.346 nan 8.230 nan 0.000 0.433 235 T N -1.364 113.156 114.554 -0.055 0.000 2.720 235 T HA -0.235 4.113 4.350 -0.003 0.000 0.268 235 T C 1.686 176.301 174.700 -0.143 0.000 1.037 235 T CA 2.030 64.068 62.100 -0.105 0.000 1.144 235 T CB -0.468 68.299 68.868 -0.168 0.000 0.864 235 T HN 0.517 nan 8.240 nan 0.000 0.444 236 H N 0.409 119.418 119.070 -0.100 0.000 2.389 236 H HA 0.159 4.714 4.556 -0.002 0.000 0.299 236 H C 2.318 177.605 175.328 -0.069 0.000 1.081 236 H CA 1.203 57.196 56.048 -0.091 0.000 1.345 236 H CB -0.275 29.414 29.762 -0.121 0.000 1.393 236 H HN 0.257 nan 8.280 nan 0.000 0.520 237 M N -0.229 119.401 119.600 0.049 0.000 2.117 237 M HA -0.155 4.323 4.480 -0.003 0.000 0.262 237 M C 1.793 178.111 176.300 0.031 0.000 1.065 237 M CA 1.482 56.804 55.300 0.038 0.000 1.114 237 M CB -0.157 32.475 32.600 0.053 0.000 1.361 237 M HN 0.234 nan 8.290 nan 0.000 0.408 238 L N -0.480 120.750 121.223 0.013 0.000 2.179 238 L HA -0.126 4.213 4.340 -0.003 0.000 0.208 238 L C 1.647 178.508 176.870 -0.015 0.000 1.096 238 L CA 0.748 55.589 54.840 0.001 0.000 0.779 238 L CB -0.374 41.682 42.059 -0.005 0.000 0.922 238 L HN 0.394 nan 8.230 nan 0.000 0.443 239 N N -0.849 117.828 118.700 -0.039 0.000 2.239 239 N HA 0.082 4.820 4.740 -0.003 0.000 0.208 239 N C 0.890 176.372 175.510 -0.048 0.000 1.200 239 N CA 0.298 53.317 53.050 -0.052 0.000 0.895 239 N CB 0.541 38.977 38.487 -0.085 0.000 1.085 239 N HN 0.113 nan 8.380 nan 0.000 0.500 240 G N 1.286 110.065 108.800 -0.035 0.000 2.441 240 G HA2 0.191 4.149 3.960 -0.003 0.000 0.243 240 G HA3 0.191 4.149 3.960 -0.003 0.000 0.243 240 G C -0.195 174.710 174.900 0.008 0.000 1.281 240 G CA 0.010 45.110 45.100 -0.000 0.000 0.854 240 G HN 0.030 nan 8.290 nan 0.000 0.560 241 K N 1.128 121.531 120.400 0.006 0.000 2.182 241 K HA 0.184 4.502 4.320 -0.003 0.000 0.262 241 K C -0.785 175.819 176.600 0.006 0.000 0.957 241 K CA -0.796 55.495 56.287 0.005 0.000 0.842 241 K CB 1.938 34.438 32.500 0.000 0.000 1.099 241 K HN 0.559 nan 8.250 nan 0.000 0.438 242 D N 3.485 123.888 120.400 0.005 0.000 2.401 242 D HA 0.054 4.692 4.640 -0.003 0.000 0.254 242 D C -1.814 174.488 176.300 0.003 0.000 1.192 242 D CA -1.972 52.028 54.000 -0.001 0.000 0.885 242 D CB 1.240 42.041 40.800 0.002 0.000 1.147 242 D HN 0.139 nan 8.370 nan 0.000 0.478 243 P HA -0.123 nan 4.420 nan 0.000 0.219 243 P C 0.923 178.229 177.300 0.011 0.000 1.146 243 P CA 0.888 63.991 63.100 0.005 0.000 0.808 243 P CB 0.281 31.983 31.700 0.002 0.000 0.779 244 E N -0.488 119.720 120.200 0.014 0.000 2.008 244 E HA -0.129 4.219 4.350 -0.003 0.000 0.191 244 E C 1.765 178.378 176.600 0.023 0.000 0.986 244 E CA 2.026 58.439 56.400 0.022 0.000 0.807 244 E CB -0.440 29.278 29.700 0.029 0.000 0.766 244 E HN 0.188 nan 8.360 nan 0.000 0.450 245 T N -3.081 111.487 114.554 0.023 0.000 3.023 245 T HA 0.152 4.500 4.350 -0.003 0.000 0.266 245 T C 1.572 176.284 174.700 0.020 0.000 1.093 245 T CA 0.881 62.996 62.100 0.025 0.000 1.129 245 T CB 0.071 68.957 68.868 0.030 0.000 0.899 245 T HN 0.474 nan 8.240 nan 0.000 0.491 246 G N 1.191 110.001 108.800 0.015 0.000 2.159 246 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.256 246 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.256 246 G C -0.251 174.656 174.900 0.012 0.000 0.977 246 G CA 0.229 45.336 45.100 0.012 0.000 0.652 246 G HN 0.689 nan 8.290 nan 0.000 0.531 247 E N 1.197 121.406 120.200 0.016 0.000 2.222 247 E HA 0.571 4.919 4.350 -0.003 0.000 0.272 247 E C -2.302 174.309 176.600 0.017 0.000 0.982 247 E CA -1.961 54.449 56.400 0.018 0.000 0.842 247 E CB 2.278 31.993 29.700 0.025 0.000 1.144 247 E HN 0.254 nan 8.360 nan 0.000 0.397 248 P HA 0.233 nan 4.420 nan 0.000 0.286 248 P C -0.581 176.736 177.300 0.029 0.000 1.292 248 P CA -0.603 62.508 63.100 0.018 0.000 0.842 248 P CB 1.056 32.763 31.700 0.012 0.000 1.207 249 L N 0.932 122.176 121.223 0.035 0.000 2.439 249 L HA 0.179 4.518 4.340 -0.003 0.000 0.269 249 L C 1.114 178.012 176.870 0.045 0.000 1.179 249 L CA -0.245 54.625 54.840 0.050 0.000 0.828 249 L CB -0.087 42.010 42.059 0.062 0.000 1.106 249 L HN 0.483 nan 8.230 nan 0.000 0.467 250 D N -0.198 120.234 120.400 0.054 0.000 2.387 250 D HA 0.044 4.683 4.640 -0.003 0.000 0.251 250 D C 0.384 176.705 176.300 0.035 0.000 1.141 250 D CA -0.574 53.451 54.000 0.042 0.000 0.987 250 D CB 0.678 41.506 40.800 0.046 0.000 1.116 250 D HN 0.354 nan 8.370 nan 0.000 0.491 251 D N -0.245 120.165 120.400 0.017 0.000 2.116 251 D HA -0.219 4.419 4.640 -0.003 0.000 0.193 251 D C 1.498 177.782 176.300 -0.028 0.000 0.998 251 D CA 1.405 55.404 54.000 -0.003 0.000 0.836 251 D CB -0.090 40.703 40.800 -0.012 0.000 0.951 251 D HN 0.761 nan 8.370 nan 0.000 0.449 252 E N 0.469 120.651 120.200 -0.032 0.000 2.051 252 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 252 E C 1.961 178.501 176.600 -0.099 0.000 0.991 252 E CA 0.876 57.213 56.400 -0.104 0.000 0.799 252 E CB -0.027 29.656 29.700 -0.028 0.000 0.748 252 E HN 0.155 nan 8.360 nan 0.000 0.449 253 N N 0.471 119.215 118.700 0.074 0.000 2.244 253 N HA -0.144 4.594 4.740 -0.003 0.000 0.183 253 N C 2.082 177.688 175.510 0.161 0.000 1.016 253 N CA 0.897 54.067 53.050 0.200 0.000 0.866 253 N CB -0.065 38.539 38.487 0.194 0.000 0.980 253 N HN 0.239 nan 8.380 nan 0.000 0.430 254 I N 1.191 121.814 120.570 0.087 0.000 2.208 254 I HA -0.259 3.910 4.170 -0.003 0.000 0.245 254 I C 2.519 178.684 176.117 0.080 0.000 1.097 254 I CA 1.023 62.378 61.300 0.092 0.000 1.363 254 I CB -0.163 37.870 38.000 0.056 0.000 1.051 254 I HN 0.131 nan 8.210 nan 0.000 0.413 255 R N -0.330 120.160 120.500 -0.017 0.000 2.091 255 R HA -0.201 4.138 4.340 -0.003 0.000 0.238 255 R C 2.359 178.674 176.300 0.025 0.000 1.136 255 R CA 1.590 57.653 56.100 -0.063 0.000 0.959 255 R CB -0.554 29.630 30.300 -0.193 0.000 0.856 255 R HN 0.296 nan 8.270 nan 0.000 0.437 256 Y N 1.347 121.716 120.300 0.114 0.000 2.224 256 Y HA -0.177 4.372 4.550 -0.003 0.000 0.289 256 Y C 2.610 178.620 175.900 0.185 0.000 1.146 256 Y CA 0.948 59.129 58.100 0.136 0.000 1.182 256 Y CB -0.363 38.170 38.460 0.122 0.000 0.983 256 Y HN 0.031 nan 8.280 nan 0.000 0.524 257 Q N -0.105 119.918 119.800 0.372 0.000 2.119 257 Q HA -0.113 4.225 4.340 -0.003 0.000 0.201 257 Q C 2.473 178.761 176.000 0.481 0.000 0.972 257 Q CA 1.233 57.303 55.803 0.446 0.000 0.847 257 Q CB -0.523 28.454 28.738 0.399 0.000 0.903 257 Q HN 0.544 nan 8.270 nan 0.000 0.433 258 I N 0.470 121.216 120.570 0.294 0.000 2.179 258 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 258 I C 2.307 178.499 176.117 0.125 0.000 1.088 258 I CA 1.040 62.422 61.300 0.137 0.000 1.357 258 I CB -0.349 37.592 38.000 -0.097 0.000 1.051 258 I HN 0.111 nan 8.210 nan 0.000 0.409 259 I N 0.381 121.062 120.570 0.186 0.000 2.163 259 I HA -0.298 3.870 4.170 -0.003 0.000 0.243 259 I C 2.588 178.878 176.117 0.288 0.000 1.085 259 I CA 1.653 63.110 61.300 0.262 0.000 1.347 259 I CB -0.674 37.522 38.000 0.326 0.000 1.044 259 I HN 0.263 nan 8.210 nan 0.000 0.408 260 T N 0.809 115.531 114.554 0.280 0.000 2.684 260 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 260 T C 1.642 176.404 174.700 0.104 0.000 1.036 260 T CA 1.694 63.895 62.100 0.169 0.000 1.148 260 T CB -0.403 68.558 68.868 0.155 0.000 0.863 260 T HN 0.149 nan 8.240 nan 0.000 0.436 261 F N 0.710 120.797 119.950 0.227 0.000 2.325 261 F HA 0.178 4.703 4.527 -0.004 0.000 0.299 261 F C 2.047 177.989 175.800 0.237 0.000 1.090 261 F CA 0.471 58.621 58.000 0.250 0.000 1.392 261 F CB -0.439 38.781 39.000 0.367 0.000 1.053 261 F HN 0.079 nan 8.300 nan 0.000 0.521 262 L N -0.667 120.748 121.223 0.320 0.000 2.093 262 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 262 L C 2.136 179.206 176.870 0.334 0.000 1.085 262 L CA 1.175 56.136 54.840 0.203 0.000 0.755 262 L CB -0.415 41.608 42.059 -0.060 0.000 0.904 262 L HN 0.159 nan 8.230 nan 0.000 0.435 263 I N -0.714 120.037 120.570 0.302 0.000 2.368 263 I HA -0.118 4.051 4.170 -0.003 0.000 0.238 263 I C 2.705 178.847 176.117 0.041 0.000 1.076 263 I CA 0.902 62.343 61.300 0.235 0.000 1.397 263 I CB -0.438 37.665 38.000 0.172 0.000 1.141 263 I HN 0.079 nan 8.210 nan 0.000 0.430 264 A N 0.902 123.699 122.820 -0.039 0.000 2.019 264 A HA -0.094 4.225 4.320 -0.003 0.000 0.219 264 A C 2.197 179.783 177.584 0.004 0.000 1.164 264 A CA 1.738 53.719 52.037 -0.094 0.000 0.644 264 A CB -1.262 17.675 19.000 -0.104 0.000 0.805 264 A HN 0.508 nan 8.150 nan 0.000 0.449 265 G N -1.820 107.023 108.800 0.071 0.000 2.848 265 G HA2 0.101 4.059 3.960 -0.003 0.000 0.208 265 G HA3 0.101 4.059 3.960 -0.003 0.000 0.208 265 G C 1.011 176.046 174.900 0.226 0.000 1.152 265 G CA 1.172 46.353 45.100 0.136 0.000 0.789 265 G HN 0.874 nan 8.290 nan 0.000 0.531 266 H N -1.544 117.591 119.070 0.108 0.000 3.049 266 H HA 0.064 4.618 4.556 -0.003 0.000 0.212 266 H C 1.746 177.130 175.328 0.093 0.000 0.894 266 H CA 0.795 56.910 56.048 0.112 0.000 0.968 266 H CB -0.131 29.669 29.762 0.063 0.000 1.271 266 H HN 0.233 nan 8.280 nan 0.000 0.531 267 E N 2.609 122.214 120.200 -0.991 0.000 2.038 267 E HA -0.146 4.202 4.350 -0.003 0.000 0.195 267 E C 2.097 178.576 176.600 -0.201 0.000 1.000 267 E CA 3.424 59.411 56.400 -0.689 0.000 0.803 267 E CB -0.538 28.868 29.700 -0.490 0.000 0.750 267 E HN 0.574 nan 8.360 nan 0.000 0.448 268 T N -2.907 111.593 114.554 -0.090 0.000 2.915 268 T HA -0.062 4.286 4.350 -0.003 0.000 0.269 268 T C 1.911 176.673 174.700 0.105 0.000 1.071 268 T CA 1.460 63.580 62.100 0.034 0.000 1.132 268 T CB -0.682 68.222 68.868 0.061 0.000 0.878 268 T HN 0.101 nan 8.240 nan 0.000 0.479 269 T N 1.713 116.339 114.554 0.121 0.000 2.942 269 T HA -0.013 4.336 4.350 -0.003 0.000 0.265 269 T C 2.265 177.063 174.700 0.164 0.000 1.062 269 T CA 1.170 63.381 62.100 0.185 0.000 1.139 269 T CB -0.441 68.569 68.868 0.237 0.000 0.883 269 T HN 0.527 nan 8.240 nan 0.000 0.468 270 S N 0.959 116.732 115.700 0.121 0.000 2.368 270 S HA -0.039 4.429 4.470 -0.003 0.000 0.225 270 S C 2.415 177.075 174.600 0.101 0.000 1.030 270 S CA 1.677 59.947 58.200 0.116 0.000 0.999 270 S CB -0.862 62.398 63.200 0.101 0.000 0.844 270 S HN 0.554 nan 8.310 nan 0.000 0.459 271 G N 1.754 110.612 108.800 0.097 0.000 2.418 271 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 271 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 271 G C 1.405 176.475 174.900 0.284 0.000 1.158 271 G CA 1.144 46.325 45.100 0.135 0.000 0.771 271 G HN 0.529 nan 8.290 nan 0.000 0.545 272 L N 0.485 121.879 121.223 0.285 0.000 2.017 272 L HA 0.069 4.407 4.340 -0.003 0.000 0.208 272 L C 2.677 179.726 176.870 0.298 0.000 1.073 272 L CA 1.495 56.531 54.840 0.326 0.000 0.745 272 L CB -0.619 41.591 42.059 0.252 0.000 0.894 272 L HN 0.212 nan 8.230 nan 0.000 0.432 273 L N -0.958 120.398 121.223 0.223 0.000 2.083 273 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 273 L C 2.471 179.458 176.870 0.195 0.000 1.083 273 L CA 1.401 56.359 54.840 0.197 0.000 0.752 273 L CB -0.570 41.588 42.059 0.165 0.000 0.899 273 L HN 0.286 nan 8.230 nan 0.000 0.433 274 S N -0.576 115.215 115.700 0.151 0.000 2.355 274 S HA -0.116 4.352 4.470 -0.003 0.000 0.222 274 S C 1.763 176.403 174.600 0.066 0.000 1.031 274 S CA 1.191 59.455 58.200 0.105 0.000 0.993 274 S CB -0.342 62.824 63.200 -0.056 0.000 0.859 274 S HN 0.216 nan 8.310 nan 0.000 0.453 275 F N 2.001 122.015 119.950 0.106 0.000 2.186 275 F HA -0.012 4.514 4.527 -0.001 0.000 0.299 275 F C 2.558 178.481 175.800 0.204 0.000 1.090 275 F CA 0.631 58.677 58.000 0.077 0.000 1.307 275 F CB -0.905 38.226 39.000 0.218 0.000 1.019 275 F HN 0.170 nan 8.300 nan 0.000 0.489 276 A N -0.287 122.793 122.820 0.433 0.000 1.902 276 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 276 A C 2.113 179.818 177.584 0.201 0.000 1.181 276 A CA 1.572 53.815 52.037 0.344 0.000 0.623 276 A CB -1.082 18.089 19.000 0.286 0.000 0.818 276 A HN 0.338 nan 8.150 nan 0.000 0.443 277 L N -1.551 119.786 121.223 0.189 0.000 2.093 277 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 277 L C 2.266 179.225 176.870 0.148 0.000 1.085 277 L CA 2.213 57.132 54.840 0.132 0.000 0.755 277 L CB -0.883 41.255 42.059 0.132 0.000 0.904 277 L HN 0.551 nan 8.230 nan 0.000 0.435 278 Y N -0.761 119.479 120.300 -0.101 0.000 2.145 278 Y HA -0.290 4.258 4.550 -0.003 0.000 0.286 278 Y C 2.088 177.740 175.900 -0.415 0.000 1.145 278 Y CA 1.971 59.697 58.100 -0.622 0.000 1.148 278 Y CB -0.557 37.265 38.460 -1.064 0.000 0.981 278 Y HN 0.177 nan 8.280 nan 0.000 0.507 279 F N 0.023 119.779 119.950 -0.323 0.000 2.234 279 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 279 F C 2.182 177.640 175.800 -0.570 0.000 1.087 279 F CA 1.211 58.791 58.000 -0.700 0.000 1.340 279 F CB -0.746 37.384 39.000 -1.450 0.000 1.031 279 F HN 0.087 nan 8.300 nan 0.000 0.500 280 L N -0.252 120.884 121.223 -0.145 0.000 2.027 280 L HA -0.177 4.162 4.340 -0.003 0.000 0.206 280 L C 2.550 179.413 176.870 -0.012 0.000 1.074 280 L CA 1.375 56.214 54.840 -0.000 0.000 0.745 280 L CB -0.901 41.195 42.059 0.062 0.000 0.898 280 L HN 0.135 nan 8.230 nan 0.000 0.433 281 V N -3.393 116.488 119.914 -0.055 0.000 2.759 281 V HA -0.128 3.990 4.120 -0.003 0.000 0.256 281 V C 2.135 178.172 176.094 -0.095 0.000 1.080 281 V CA 1.245 63.536 62.300 -0.015 0.000 1.101 281 V CB -0.627 31.238 31.823 0.070 0.000 0.698 281 V HN 0.312 nan 8.190 nan 0.000 0.477 282 K N 1.118 121.372 120.400 -0.243 0.000 2.459 282 K HA 0.185 4.503 4.320 -0.003 0.000 0.193 282 K C 0.276 176.831 176.600 -0.075 0.000 1.030 282 K CA 0.267 56.418 56.287 -0.226 0.000 1.026 282 K CB -0.189 32.044 32.500 -0.445 0.000 0.809 282 K HN 0.585 nan 8.250 nan 0.000 0.504 283 N N 1.072 119.762 118.700 -0.018 0.000 2.790 283 N HA 0.139 4.877 4.740 -0.003 0.000 0.256 283 N C -2.416 173.133 175.510 0.065 0.000 1.409 283 N CA -1.158 51.930 53.050 0.064 0.000 0.799 283 N CB 1.755 40.362 38.487 0.201 0.000 1.170 283 N HN -0.194 nan 8.380 nan 0.000 0.507 284 P HA -0.190 nan 4.420 nan 0.000 0.218 284 P C 0.939 178.283 177.300 0.073 0.000 1.154 284 P CA 1.617 64.710 63.100 -0.013 0.000 0.872 284 P CB 0.199 31.827 31.700 -0.120 0.000 0.790 285 H N -1.823 117.315 119.070 0.114 0.000 2.423 285 H HA -0.053 4.501 4.556 -0.003 0.000 0.297 285 H C 1.782 177.196 175.328 0.142 0.000 1.075 285 H CA 0.524 56.636 56.048 0.107 0.000 1.342 285 H CB -0.303 29.513 29.762 0.090 0.000 1.395 285 H HN -0.057 nan 8.280 nan 0.000 0.530 286 V N 0.773 120.877 119.914 0.317 0.000 2.379 286 V HA -0.199 3.920 4.120 -0.003 0.000 0.245 286 V C 2.330 178.639 176.094 0.359 0.000 1.044 286 V CA 1.191 63.719 62.300 0.379 0.000 1.036 286 V CB -0.426 31.669 31.823 0.454 0.000 0.664 286 V HN 0.276 nan 8.190 nan 0.000 0.453 287 L N 0.360 121.747 121.223 0.273 0.000 2.012 287 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 287 L C 2.463 179.467 176.870 0.223 0.000 1.073 287 L CA 2.319 57.304 54.840 0.241 0.000 0.748 287 L CB -0.934 41.241 42.059 0.192 0.000 0.891 287 L HN 0.416 nan 8.230 nan 0.000 0.431 288 Q N -0.485 119.432 119.800 0.194 0.000 2.084 288 Q HA -0.296 4.042 4.340 -0.003 0.000 0.202 288 Q C 2.385 178.450 176.000 0.109 0.000 0.978 288 Q CA 2.177 58.071 55.803 0.150 0.000 0.844 288 Q CB -0.163 28.663 28.738 0.148 0.000 0.898 288 Q HN 0.599 nan 8.270 nan 0.000 0.426 289 K N -0.406 120.045 120.400 0.085 0.000 2.057 289 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 289 K C 1.917 178.503 176.600 -0.023 0.000 1.049 289 K CA 1.183 57.423 56.287 -0.077 0.000 0.931 289 K CB -0.201 32.127 32.500 -0.286 0.000 0.714 289 K HN 0.269 nan 8.250 nan 0.000 0.440 290 A N 0.888 123.845 122.820 0.229 0.000 1.898 290 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 290 A C 2.299 180.011 177.584 0.213 0.000 1.181 290 A CA 1.715 53.968 52.037 0.360 0.000 0.620 290 A CB -0.737 18.511 19.000 0.414 0.000 0.819 290 A HN 0.468 nan 8.150 nan 0.000 0.442 291 A N -0.150 122.779 122.820 0.182 0.000 1.930 291 A HA -0.150 4.169 4.320 -0.003 0.000 0.217 291 A C 1.886 179.526 177.584 0.093 0.000 1.175 291 A CA 1.613 53.740 52.037 0.150 0.000 0.627 291 A CB -0.484 18.610 19.000 0.158 0.000 0.815 291 A HN 0.635 nan 8.150 nan 0.000 0.443 292 E N -0.594 119.646 120.200 0.067 0.000 2.077 292 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 292 E C 2.054 178.671 176.600 0.028 0.000 0.989 292 E CA 1.252 57.669 56.400 0.029 0.000 0.800 292 E CB -0.132 29.568 29.700 -0.001 0.000 0.746 292 E HN 0.820 nan 8.360 nan 0.000 0.452 293 E N 0.666 120.892 120.200 0.044 0.000 2.051 293 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 293 E C 2.073 178.710 176.600 0.061 0.000 0.991 293 E CA 1.004 57.438 56.400 0.056 0.000 0.799 293 E CB -0.076 29.687 29.700 0.106 0.000 0.748 293 E HN 0.218 nan 8.360 nan 0.000 0.449 294 A N 1.214 124.082 122.820 0.080 0.000 1.908 294 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 294 A C 2.392 179.992 177.584 0.026 0.000 1.181 294 A CA 1.981 54.058 52.037 0.065 0.000 0.627 294 A CB -0.805 18.250 19.000 0.091 0.000 0.818 294 A HN 0.432 nan 8.150 nan 0.000 0.445 295 A N -0.386 122.445 122.820 0.017 0.000 1.930 295 A HA -0.129 4.190 4.320 -0.003 0.000 0.217 295 A C 2.246 179.827 177.584 -0.006 0.000 1.175 295 A CA 1.703 53.733 52.037 -0.011 0.000 0.627 295 A CB -0.463 18.532 19.000 -0.009 0.000 0.815 295 A HN 0.593 nan 8.150 nan 0.000 0.443 296 R N -0.441 120.063 120.500 0.007 0.000 2.066 296 R HA -0.073 4.265 4.340 -0.003 0.000 0.232 296 R C 1.818 178.124 176.300 0.010 0.000 1.131 296 R CA 1.908 58.012 56.100 0.006 0.000 0.955 296 R CB -0.348 29.957 30.300 0.009 0.000 0.851 296 R HN 0.271 nan 8.270 nan 0.000 0.432 297 V N 1.337 121.262 119.914 0.018 0.000 2.407 297 V HA -0.074 4.044 4.120 -0.003 0.000 0.245 297 V C 1.426 177.531 176.094 0.018 0.000 1.041 297 V CA 1.017 63.329 62.300 0.021 0.000 1.040 297 V CB -0.157 31.683 31.823 0.030 0.000 0.671 297 V HN 0.258 nan 8.190 nan 0.000 0.455 298 L N 2.104 123.336 121.223 0.015 0.000 2.480 298 L HA 0.119 4.457 4.340 -0.003 0.000 0.243 298 L C 1.298 178.168 176.870 0.001 0.000 1.315 298 L CA -0.152 54.697 54.840 0.015 0.000 1.231 298 L CB 0.268 42.336 42.059 0.016 0.000 1.444 298 L HN 0.296 nan 8.230 nan 0.000 0.409 299 V N -3.956 115.962 119.914 0.007 0.000 3.461 299 V HA 0.090 4.208 4.120 -0.003 0.000 0.267 299 V C 0.630 176.729 176.094 0.009 0.000 1.186 299 V CA 0.470 62.772 62.300 0.002 0.000 1.154 299 V CB -0.487 31.340 31.823 0.005 0.000 0.802 299 V HN 0.404 nan 8.190 nan 0.000 0.474 300 D N 0.613 121.026 120.400 0.022 0.000 2.384 300 D HA 0.388 5.026 4.640 -0.003 0.000 0.250 300 D C -1.840 174.486 176.300 0.043 0.000 1.029 300 D CA -1.905 52.114 54.000 0.031 0.000 0.990 300 D CB 1.545 42.368 40.800 0.040 0.000 1.175 300 D HN -0.034 nan 8.370 nan 0.000 0.532 301 P HA -0.105 nan 4.420 nan 0.000 0.216 301 P C 0.150 177.501 177.300 0.084 0.000 1.150 301 P CA 1.149 64.286 63.100 0.061 0.000 0.837 301 P CB 0.297 32.023 31.700 0.044 0.000 0.786 302 V N -7.358 112.604 119.914 0.080 0.000 3.078 302 V HA 0.659 4.777 4.120 -0.003 0.000 0.311 302 V C -3.052 173.111 176.094 0.115 0.000 1.138 302 V CA -3.124 59.233 62.300 0.095 0.000 1.007 302 V CB 1.567 33.437 31.823 0.079 0.000 1.045 302 V HN -0.320 nan 8.190 nan 0.000 0.432 303 P HA 0.385 nan 4.420 nan 0.000 0.275 303 P C -0.276 177.190 177.300 0.277 0.000 1.228 303 P CA 0.060 63.261 63.100 0.168 0.000 0.786 303 P CB 0.861 32.655 31.700 0.157 0.000 0.927 304 S N 1.768 117.556 115.700 0.146 0.000 2.672 304 S HA 0.218 4.687 4.470 -0.003 0.000 0.276 304 S C 0.864 175.355 174.600 -0.182 0.000 1.207 304 S CA -0.366 57.850 58.200 0.028 0.000 1.002 304 S CB 0.313 63.524 63.200 0.018 0.000 0.998 304 S HN 0.468 nan 8.310 nan 0.000 0.542 305 Y N 1.786 121.682 120.300 -0.675 0.000 2.128 305 Y HA -0.144 4.404 4.550 -0.004 0.000 0.284 305 Y C 2.008 177.862 175.900 -0.076 0.000 1.154 305 Y CA 2.068 59.863 58.100 -0.508 0.000 1.149 305 Y CB -0.336 37.875 38.460 -0.415 0.000 0.976 305 Y HN 0.628 nan 8.280 nan 0.000 0.505 306 K N 0.494 120.928 120.400 0.056 0.000 2.097 306 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 306 K C 2.081 178.669 176.600 -0.021 0.000 1.049 306 K CA 1.761 58.069 56.287 0.034 0.000 0.933 306 K CB -0.462 32.081 32.500 0.072 0.000 0.717 306 K HN 0.509 nan 8.250 nan 0.000 0.442 307 Q N -0.196 119.597 119.800 -0.012 0.000 2.084 307 Q HA -0.093 4.245 4.340 -0.003 0.000 0.202 307 Q C 1.952 177.938 176.000 -0.024 0.000 0.978 307 Q CA 1.312 57.114 55.803 -0.001 0.000 0.844 307 Q CB -0.059 28.693 28.738 0.023 0.000 0.898 307 Q HN 0.045 nan 8.270 nan 0.000 0.426 308 V N 1.250 121.128 119.914 -0.060 0.000 2.407 308 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 308 V C 2.027 178.049 176.094 -0.121 0.000 1.055 308 V CA 1.496 63.723 62.300 -0.123 0.000 1.049 308 V CB -0.407 31.244 31.823 -0.286 0.000 0.662 308 V HN 0.261 nan 8.190 nan 0.000 0.455 309 K N 0.005 120.325 120.400 -0.133 0.000 2.280 309 K HA -0.132 4.186 4.320 -0.003 0.000 0.202 309 K C 1.937 178.525 176.600 -0.020 0.000 1.047 309 K CA 1.103 57.342 56.287 -0.080 0.000 0.942 309 K CB -0.211 32.234 32.500 -0.091 0.000 0.739 309 K HN 0.574 nan 8.250 nan 0.000 0.457 310 Q N 0.056 119.849 119.800 -0.012 0.000 2.360 310 Q HA 0.144 4.482 4.340 -0.003 0.000 0.202 310 Q C 0.279 176.297 176.000 0.030 0.000 0.915 310 Q CA -0.068 55.744 55.803 0.015 0.000 0.943 310 Q CB 0.302 29.051 28.738 0.018 0.000 1.064 310 Q HN 0.157 nan 8.270 nan 0.000 0.511 311 L N 1.747 122.983 121.223 0.023 0.000 2.437 311 L HA 0.068 4.406 4.340 -0.003 0.000 0.243 311 L C 0.947 177.857 176.870 0.066 0.000 1.346 311 L CA -0.385 54.484 54.840 0.050 0.000 1.233 311 L CB -0.038 42.042 42.059 0.035 0.000 1.436 311 L HN -0.007 nan 8.230 nan 0.000 0.416 312 K N 0.338 120.788 120.400 0.083 0.000 2.026 312 K HA -0.221 4.097 4.320 -0.003 0.000 0.208 312 K C 1.753 178.424 176.600 0.118 0.000 1.048 312 K CA 1.591 57.932 56.287 0.090 0.000 0.929 312 K CB -0.361 32.196 32.500 0.095 0.000 0.713 312 K HN 0.381 nan 8.250 nan 0.000 0.439 313 Y N 1.799 122.122 120.300 0.040 0.000 2.242 313 Y HA -0.184 4.364 4.550 -0.003 0.000 0.291 313 Y C 2.182 178.117 175.900 0.058 0.000 1.137 313 Y CA 0.819 58.948 58.100 0.049 0.000 1.181 313 Y CB -0.195 38.298 38.460 0.055 0.000 0.989 313 Y HN -0.234 nan 8.280 nan 0.000 0.527 314 V N -0.324 119.658 119.914 0.112 0.000 2.392 314 V HA -0.297 3.821 4.120 -0.003 0.000 0.249 314 V C 2.566 178.649 176.094 -0.019 0.000 1.059 314 V CA 1.942 64.274 62.300 0.054 0.000 1.051 314 V CB -1.516 30.363 31.823 0.093 0.000 0.658 314 V HN 0.607 nan 8.190 nan 0.000 0.455 315 G N -0.803 107.987 108.800 -0.017 0.000 2.422 315 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 315 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 315 G C 1.608 176.433 174.900 -0.125 0.000 1.146 315 G CA 0.995 46.074 45.100 -0.035 0.000 0.769 315 G HN 0.453 nan 8.290 nan 0.000 0.547 316 M N -0.051 119.437 119.600 -0.186 0.000 2.175 316 M HA 0.002 4.480 4.480 -0.003 0.000 0.264 316 M C 2.630 178.708 176.300 -0.369 0.000 1.063 316 M CA 0.626 55.755 55.300 -0.284 0.000 1.119 316 M CB -0.175 32.279 32.600 -0.244 0.000 1.377 316 M HN 0.086 nan 8.290 nan 0.000 0.415 317 V N 0.852 120.563 119.914 -0.339 0.000 2.295 317 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 317 V C 2.255 178.368 176.094 0.033 0.000 1.049 317 V CA 1.717 63.942 62.300 -0.126 0.000 1.024 317 V CB -0.546 31.289 31.823 0.020 0.000 0.648 317 V HN 0.453 nan 8.190 nan 0.000 0.447 318 L N -0.046 121.177 121.223 0.000 0.000 2.046 318 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 318 L C 2.422 179.275 176.870 -0.029 0.000 1.077 318 L CA 1.425 56.303 54.840 0.063 0.000 0.747 318 L CB -0.725 41.384 42.059 0.084 0.000 0.896 318 L HN 0.363 nan 8.230 nan 0.000 0.432 319 N N -0.104 118.434 118.700 -0.270 0.000 2.244 319 N HA -0.205 4.534 4.740 -0.003 0.000 0.183 319 N C 1.839 176.962 175.510 -0.645 0.000 1.016 319 N CA 1.109 53.826 53.050 -0.555 0.000 0.866 319 N CB -0.036 37.641 38.487 -1.350 0.000 0.980 319 N HN 0.309 nan 8.380 nan 0.000 0.430 320 E N 0.991 120.870 120.200 -0.535 0.000 2.152 320 E HA 0.047 4.396 4.350 -0.003 0.000 0.192 320 E C 1.731 178.274 176.600 -0.095 0.000 0.983 320 E CA 1.009 57.206 56.400 -0.339 0.000 0.818 320 E CB -0.197 29.077 29.700 -0.709 0.000 0.758 320 E HN 0.281 nan 8.360 nan 0.000 0.467 321 A N 0.373 123.302 122.820 0.180 0.000 1.930 321 A HA -0.077 4.241 4.320 -0.003 0.000 0.217 321 A C 2.206 179.902 177.584 0.186 0.000 1.175 321 A CA 1.165 53.419 52.037 0.361 0.000 0.627 321 A CB -0.599 18.693 19.000 0.487 0.000 0.815 321 A HN 0.343 nan 8.150 nan 0.000 0.443 322 L N -1.181 120.114 121.223 0.119 0.000 2.217 322 L HA -0.103 4.235 4.340 -0.003 0.000 0.211 322 L C 2.726 179.662 176.870 0.110 0.000 1.107 322 L CA 1.203 56.093 54.840 0.082 0.000 0.783 322 L CB -0.392 41.696 42.059 0.048 0.000 0.919 322 L HN 0.464 nan 8.230 nan 0.000 0.442 323 R N 0.661 121.217 120.500 0.093 0.000 2.062 323 R HA -0.145 4.193 4.340 -0.003 0.000 0.231 323 R C 2.314 178.544 176.300 -0.116 0.000 1.136 323 R CA 1.428 57.478 56.100 -0.083 0.000 0.948 323 R CB -0.170 29.923 30.300 -0.345 0.000 0.845 323 R HN 0.271 nan 8.270 nan 0.000 0.430 324 L N -1.249 119.826 121.223 -0.247 0.000 2.056 324 L HA -0.084 4.254 4.340 -0.003 0.000 0.207 324 L C 0.483 176.837 176.870 -0.859 0.000 1.078 324 L CA 1.003 55.543 54.840 -0.500 0.000 0.749 324 L CB -0.044 41.789 42.059 -0.378 0.000 0.901 324 L HN 0.272 nan 8.230 nan 0.000 0.433 325 W N 0.239 121.433 121.300 -0.177 0.000 2.104 325 W HA 0.277 4.937 4.660 -0.000 0.000 0.291 325 W C -2.239 174.089 176.519 -0.319 0.000 0.936 325 W CA -1.769 55.310 57.345 -0.442 0.000 1.856 325 W CB 0.521 29.190 29.460 -1.318 0.000 2.036 325 W HN -0.197 nan 8.180 nan 0.000 0.393 326 P HA -0.018 nan 4.420 nan 0.000 0.266 326 P C 1.042 178.359 177.300 0.029 0.000 1.215 326 P CA 0.712 63.798 63.100 -0.023 0.000 0.763 326 P CB 1.322 32.978 31.700 -0.073 0.000 0.806 327 T N 0.208 114.792 114.554 0.051 0.000 3.085 327 T HA 0.092 4.440 4.350 -0.003 0.000 0.263 327 T C 0.999 175.747 174.700 0.080 0.000 1.127 327 T CA 0.360 62.534 62.100 0.122 0.000 1.103 327 T CB -0.058 68.917 68.868 0.180 0.000 0.921 327 T HN 0.458 nan 8.240 nan 0.000 0.510 328 A N 3.129 125.975 122.820 0.043 0.000 2.644 328 A HA 0.577 4.895 4.320 -0.003 0.000 0.343 328 A C -1.262 176.354 177.584 0.053 0.000 1.324 328 A CA -1.663 50.415 52.037 0.068 0.000 0.846 328 A CB 0.888 19.959 19.000 0.117 0.000 1.128 328 A HN 0.193 nan 8.150 nan 0.000 0.484 329 P HA 0.082 nan 4.420 nan 0.000 0.234 329 P C 0.327 177.619 177.300 -0.014 0.000 1.167 329 P CA 1.434 64.545 63.100 0.020 0.000 0.763 329 P CB 0.253 31.988 31.700 0.059 0.000 0.835 330 A N -0.409 122.424 122.820 0.021 0.000 2.612 330 A HA 0.675 4.993 4.320 -0.003 0.000 0.293 330 A C -1.377 176.252 177.584 0.074 0.000 1.075 330 A CA -0.723 51.287 52.037 -0.045 0.000 0.680 330 A CB 0.751 19.708 19.000 -0.072 0.000 1.279 330 A HN 0.086 nan 8.150 nan 0.000 0.411 331 F N -0.648 119.222 119.950 -0.134 0.000 2.626 331 F HA 0.891 5.415 4.527 -0.006 0.000 0.311 331 F C -0.204 175.484 175.800 -0.186 0.000 1.088 331 F CA -0.813 57.098 58.000 -0.149 0.000 0.949 331 F CB 1.576 40.478 39.000 -0.163 0.000 1.322 331 F HN 0.605 nan 8.300 nan 0.000 0.461 332 S N 1.714 117.424 115.700 0.017 0.000 2.568 332 S HA 0.904 5.372 4.470 -0.003 0.000 0.302 332 S C -1.253 173.339 174.600 -0.013 0.000 1.082 332 S CA -0.556 57.583 58.200 -0.101 0.000 1.009 332 S CB 1.194 64.325 63.200 -0.116 0.000 1.069 332 S HN 0.714 nan 8.310 nan 0.000 0.500 333 L N 3.036 124.230 121.223 -0.049 0.000 2.376 333 L HA 0.643 4.982 4.340 -0.003 0.000 0.258 333 L C -1.481 175.467 176.870 0.129 0.000 1.013 333 L CA -1.107 53.739 54.840 0.010 0.000 0.822 333 L CB 2.099 44.099 42.059 -0.098 0.000 1.388 333 L HN 0.842 nan 8.230 nan 0.000 0.413 334 Y N -0.029 120.366 120.300 0.157 0.000 2.499 334 Y HA 0.869 5.420 4.550 0.001 0.000 0.347 334 Y C -0.316 175.741 175.900 0.262 0.000 0.987 334 Y CA -1.425 56.781 58.100 0.177 0.000 1.044 334 Y CB 1.441 39.980 38.460 0.132 0.000 1.245 334 Y HN 0.571 nan 8.280 nan 0.000 0.461 335 A N 3.550 126.548 122.820 0.298 0.000 2.454 335 A HA 0.282 4.601 4.320 -0.003 0.000 0.260 335 A C 0.654 178.213 177.584 -0.041 0.000 1.106 335 A CA -0.594 51.422 52.037 -0.035 0.000 0.780 335 A CB 0.292 19.303 19.000 0.020 0.000 1.044 335 A HN 0.996 nan 8.150 nan 0.000 0.498 336 K N 0.705 120.948 120.400 -0.260 0.000 2.148 336 K HA -0.028 4.291 4.320 -0.003 0.000 0.204 336 K C 0.171 176.732 176.600 -0.065 0.000 1.050 336 K CA 1.143 57.364 56.287 -0.110 0.000 0.942 336 K CB 0.102 32.486 32.500 -0.192 0.000 0.724 336 K HN 0.759 nan 8.250 nan 0.000 0.446 337 E N 0.089 120.208 120.200 -0.134 0.000 2.445 337 E HA 0.142 4.490 4.350 -0.003 0.000 0.279 337 E C -1.464 175.078 176.600 -0.096 0.000 1.018 337 E CA -0.708 55.638 56.400 -0.090 0.000 0.816 337 E CB 1.082 30.725 29.700 -0.094 0.000 1.356 337 E HN -0.052 nan 8.360 nan 0.000 0.462 338 D N 0.981 121.349 120.400 -0.053 0.000 2.472 338 D HA 0.253 4.891 4.640 -0.003 0.000 0.237 338 D C 0.050 176.317 176.300 -0.055 0.000 1.141 338 D CA 1.001 54.981 54.000 -0.034 0.000 0.875 338 D CB 0.731 41.521 40.800 -0.017 0.000 1.192 338 D HN 0.241 nan 8.370 nan 0.000 0.450 339 T N -0.257 114.278 114.554 -0.031 0.000 2.775 339 T HA 0.374 4.722 4.350 -0.003 0.000 0.320 339 T C -1.675 173.048 174.700 0.039 0.000 1.597 339 T CA -0.681 61.402 62.100 -0.028 0.000 1.022 339 T CB 0.974 69.772 68.868 -0.116 0.000 1.485 339 T HN 0.000 nan 8.240 nan 0.000 0.494 340 V N 3.312 123.256 119.914 0.051 0.000 2.417 340 V HA 0.629 4.747 4.120 -0.003 0.000 0.291 340 V C -0.270 175.897 176.094 0.122 0.000 1.024 340 V CA -0.799 61.548 62.300 0.078 0.000 0.861 340 V CB 1.317 33.163 31.823 0.038 0.000 0.985 340 V HN 0.778 nan 8.190 nan 0.000 0.436 341 L N 4.728 126.055 121.223 0.173 0.000 2.275 341 L HA 0.738 5.077 4.340 -0.003 0.000 0.288 341 L C 1.054 178.030 176.870 0.176 0.000 1.046 341 L CA 1.193 56.151 54.840 0.197 0.000 0.805 341 L CB 0.884 43.068 42.059 0.209 0.000 1.193 341 L HN 0.953 nan 8.230 nan 0.000 0.426 342 G N 3.372 112.245 108.800 0.123 0.000 2.225 342 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.267 342 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.267 342 G C 1.033 175.946 174.900 0.023 0.000 1.024 342 G CA 0.611 45.765 45.100 0.090 0.000 0.784 342 G HN 1.936 nan 8.290 nan 0.000 0.507 343 G N -1.072 107.735 108.800 0.012 0.000 2.205 343 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.269 343 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.269 343 G C 0.738 175.578 174.900 -0.100 0.000 0.977 343 G CA 1.608 46.690 45.100 -0.030 0.000 0.652 343 G HN 1.124 nan 8.290 nan 0.000 0.539 344 E N -2.036 118.048 120.200 -0.194 0.000 2.535 344 E HA 0.239 4.587 4.350 -0.003 0.000 0.216 344 E C -0.465 175.809 176.600 -0.545 0.000 0.845 344 E CA -0.167 55.975 56.400 -0.431 0.000 1.306 344 E CB 0.679 29.953 29.700 -0.709 0.000 1.291 344 E HN 0.462 nan 8.360 nan 0.000 0.635 345 Y N 1.962 122.278 120.300 0.026 0.000 2.464 345 Y HA 0.359 4.906 4.550 -0.005 0.000 0.326 345 Y C -2.525 173.397 175.900 0.037 0.000 0.969 345 Y CA -3.321 54.797 58.100 0.029 0.000 1.270 345 Y CB 0.848 39.323 38.460 0.024 0.000 1.103 345 Y HN -0.120 nan 8.280 nan 0.000 0.491 346 P HA 0.199 nan 4.420 nan 0.000 0.271 346 P C -0.665 176.703 177.300 0.113 0.000 1.220 346 P CA 0.125 63.283 63.100 0.098 0.000 0.768 346 P CB 0.871 32.607 31.700 0.060 0.000 0.848 347 L N 2.475 123.760 121.223 0.102 0.000 2.354 347 L HA 0.474 4.812 4.340 -0.003 0.000 0.269 347 L C 0.563 177.471 176.870 0.065 0.000 1.005 347 L CA -0.824 54.077 54.840 0.101 0.000 0.819 347 L CB 2.071 44.223 42.059 0.155 0.000 1.311 347 L HN 0.277 nan 8.230 nan 0.000 0.423 348 E N 1.171 121.406 120.200 0.057 0.000 2.227 348 E HA 0.238 4.587 4.350 -0.003 0.000 0.268 348 E C -0.805 175.819 176.600 0.039 0.000 0.990 348 E CA -0.987 55.435 56.400 0.036 0.000 0.856 348 E CB 2.004 31.721 29.700 0.029 0.000 1.159 348 E HN 0.320 nan 8.360 nan 0.000 0.401 349 K N 0.491 120.903 120.400 0.019 0.000 2.530 349 K HA -0.081 4.238 4.320 -0.003 0.000 0.280 349 K C 0.713 177.347 176.600 0.055 0.000 1.004 349 K CA 1.323 57.626 56.287 0.026 0.000 1.071 349 K CB -0.163 32.340 32.500 0.004 0.000 0.876 349 K HN 0.758 nan 8.250 nan 0.000 0.487 350 G N 3.039 111.914 108.800 0.125 0.000 2.217 350 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.246 350 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.246 350 G C -0.378 174.603 174.900 0.135 0.000 0.990 350 G CA 0.143 45.315 45.100 0.119 0.000 0.627 350 G HN 0.737 nan 8.290 nan 0.000 0.522 351 D N 1.857 122.335 120.400 0.130 0.000 2.455 351 D HA 0.436 5.075 4.640 -0.003 0.000 0.241 351 D C 0.784 177.170 176.300 0.144 0.000 1.138 351 D CA 0.509 54.576 54.000 0.111 0.000 0.877 351 D CB 0.643 41.504 40.800 0.101 0.000 1.187 351 D HN 0.585 nan 8.370 nan 0.000 0.451 352 E N 1.097 121.343 120.200 0.076 0.000 2.248 352 E HA 0.586 4.934 4.350 -0.003 0.000 0.272 352 E C -0.377 176.171 176.600 -0.087 0.000 1.008 352 E CA -0.703 55.719 56.400 0.036 0.000 0.856 352 E CB 1.482 31.188 29.700 0.011 0.000 1.120 352 E HN 0.258 nan 8.360 nan 0.000 0.397 353 L N 1.877 123.000 121.223 -0.167 0.000 2.388 353 L HA 0.534 4.873 4.340 -0.003 0.000 0.264 353 L C -0.751 175.863 176.870 -0.426 0.000 0.998 353 L CA -1.018 53.624 54.840 -0.329 0.000 0.817 353 L CB 1.607 43.431 42.059 -0.392 0.000 1.338 353 L HN 0.356 nan 8.230 nan 0.000 0.414 354 M N 2.607 121.839 119.600 -0.614 0.000 2.253 354 M HA 0.395 4.873 4.480 -0.003 0.000 0.314 354 M C -0.823 175.111 176.300 -0.610 0.000 1.019 354 M CA -0.636 54.260 55.300 -0.674 0.000 0.932 354 M CB 2.090 34.031 32.600 -1.097 0.000 1.606 354 M HN 0.158 nan 8.290 nan 0.000 0.430 355 V N 4.884 124.399 119.914 -0.665 0.000 2.385 355 V HA 0.224 4.342 4.120 -0.003 0.000 0.269 355 V C -0.127 175.670 176.094 -0.495 0.000 1.043 355 V CA -0.657 61.222 62.300 -0.701 0.000 0.906 355 V CB 1.292 32.344 31.823 -1.284 0.000 0.995 355 V HN 0.626 nan 8.190 nan 0.000 0.467 356 L N 7.057 128.103 121.223 -0.295 0.000 2.358 356 L HA 0.408 4.746 4.340 -0.003 0.000 0.274 356 L C 1.048 177.787 176.870 -0.220 0.000 1.136 356 L CA 0.570 55.312 54.840 -0.164 0.000 0.970 356 L CB 0.067 42.103 42.059 -0.037 0.000 1.314 356 L HN 0.591 nan 8.230 nan 0.000 0.427 357 I N 4.648 125.055 120.570 -0.271 0.000 2.208 357 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 357 I C -0.585 175.238 176.117 -0.489 0.000 1.097 357 I CA 1.090 62.149 61.300 -0.402 0.000 1.363 357 I CB -1.214 36.567 38.000 -0.365 0.000 1.051 357 I HN 0.504 nan 8.210 nan 0.000 0.413 358 P HA -0.149 nan 4.420 nan 0.000 0.218 358 P C 1.587 178.744 177.300 -0.238 0.000 1.149 358 P CA 1.154 64.066 63.100 -0.314 0.000 0.817 358 P CB -0.011 31.514 31.700 -0.292 0.000 0.785 359 Q N -0.920 118.783 119.800 -0.162 0.000 2.096 359 Q HA -0.066 4.272 4.340 -0.003 0.000 0.197 359 Q C 2.125 178.106 176.000 -0.032 0.000 0.964 359 Q CA 0.881 56.636 55.803 -0.080 0.000 0.838 359 Q CB -1.273 27.446 28.738 -0.031 0.000 0.906 359 Q HN 0.232 nan 8.270 nan 0.000 0.444 360 L N 0.645 121.830 121.223 -0.063 0.000 2.043 360 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 360 L C 1.802 178.821 176.870 0.248 0.000 1.075 360 L CA 1.954 56.824 54.840 0.049 0.000 0.752 360 L CB -0.649 41.395 42.059 -0.026 0.000 0.891 360 L HN 0.307 nan 8.230 nan 0.000 0.432 361 H N -1.254 117.843 119.070 0.045 0.000 2.563 361 H HA 0.062 4.616 4.556 -0.004 0.000 0.272 361 H C 1.076 176.248 175.328 -0.260 0.000 1.005 361 H CA 0.128 56.139 56.048 -0.063 0.000 1.171 361 H CB 0.156 29.812 29.762 -0.177 0.000 1.351 361 H HN 0.347 nan 8.280 nan 0.000 0.602 362 R N 0.607 121.122 120.500 0.025 0.000 2.546 362 R HA 0.012 4.350 4.340 -0.003 0.000 0.320 362 R C -0.312 176.065 176.300 0.128 0.000 1.021 362 R CA -0.213 55.880 56.100 -0.011 0.000 1.088 362 R CB 0.591 30.851 30.300 -0.068 0.000 1.278 362 R HN 0.118 nan 8.270 nan 0.000 0.557 363 D N 1.643 122.206 120.400 0.271 0.000 2.342 363 D HA -0.014 4.625 4.640 -0.003 0.000 0.260 363 D C 0.466 176.917 176.300 0.251 0.000 1.278 363 D CA 0.431 54.570 54.000 0.231 0.000 0.910 363 D CB 0.894 41.826 40.800 0.219 0.000 1.079 363 D HN 0.023 nan 8.370 nan 0.000 0.496 364 K N 1.276 121.763 120.400 0.145 0.000 2.283 364 K HA -0.109 4.209 4.320 -0.003 0.000 0.202 364 K C 1.906 178.543 176.600 0.061 0.000 1.048 364 K CA 1.282 57.637 56.287 0.114 0.000 0.948 364 K CB 0.052 32.594 32.500 0.070 0.000 0.742 364 K HN 0.514 nan 8.250 nan 0.000 0.458 365 T N -0.838 113.738 114.554 0.036 0.000 3.007 365 T HA -0.031 4.317 4.350 -0.003 0.000 0.270 365 T C 1.662 176.317 174.700 -0.076 0.000 1.107 365 T CA 0.647 62.741 62.100 -0.011 0.000 1.118 365 T CB -0.008 68.856 68.868 -0.007 0.000 0.889 365 T HN -0.041 nan 8.240 nan 0.000 0.506 366 I N -1.136 119.362 120.570 -0.119 0.000 2.899 366 I HA 0.250 4.418 4.170 -0.003 0.000 0.257 366 I C 1.637 177.458 176.117 -0.492 0.000 1.115 366 I CA 0.413 61.486 61.300 -0.378 0.000 1.451 366 I CB -0.890 36.754 38.000 -0.592 0.000 1.251 366 I HN 0.337 nan 8.210 nan 0.000 0.456 367 W N 1.692 122.950 121.300 -0.070 0.000 3.077 367 W HA 0.456 5.120 4.660 0.006 0.000 0.266 367 W C 1.262 177.727 176.519 -0.090 0.000 1.300 367 W CA 0.856 58.137 57.345 -0.107 0.000 1.586 367 W CB -0.054 29.338 29.460 -0.113 0.000 1.103 367 W HN 0.251 nan 8.180 nan 0.000 0.652 368 G N 0.865 109.725 108.800 0.100 0.000 2.655 368 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.680 368 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.680 368 G C 0.054 174.996 174.900 0.069 0.000 1.302 368 G CA -0.218 44.915 45.100 0.055 0.000 0.872 368 G HN 0.015 nan 8.290 nan 0.000 0.540 369 D N 0.311 120.736 120.400 0.042 0.000 2.277 369 D HA -0.003 4.635 4.640 -0.003 0.000 0.208 369 D C 1.664 177.985 176.300 0.035 0.000 0.962 369 D CA 1.427 55.450 54.000 0.038 0.000 0.865 369 D CB -0.095 40.722 40.800 0.027 0.000 0.939 369 D HN 0.632 nan 8.370 nan 0.000 0.510 370 D N 0.990 121.409 120.400 0.032 0.000 2.663 370 D HA -0.072 4.566 4.640 -0.003 0.000 0.243 370 D C 1.742 178.044 176.300 0.004 0.000 1.218 370 D CA -0.086 53.927 54.000 0.022 0.000 0.846 370 D CB -0.508 40.303 40.800 0.019 0.000 1.014 370 D HN 0.104 nan 8.370 nan 0.000 0.476 371 V N -2.355 117.563 119.914 0.006 0.000 2.688 371 V HA -0.178 3.940 4.120 -0.003 0.000 0.256 371 V C 1.646 177.686 176.094 -0.090 0.000 1.084 371 V CA 1.238 63.508 62.300 -0.050 0.000 1.103 371 V CB -0.482 31.320 31.823 -0.034 0.000 0.688 371 V HN 0.072 nan 8.190 nan 0.000 0.480 372 E N 0.031 120.213 120.200 -0.030 0.000 2.442 372 E HA 0.098 4.447 4.350 -0.003 0.000 0.195 372 E C 0.534 177.157 176.600 0.038 0.000 1.030 372 E CA 0.054 56.455 56.400 0.000 0.000 0.869 372 E CB 0.059 29.786 29.700 0.045 0.000 0.857 372 E HN 0.696 nan 8.360 nan 0.000 0.505 373 E N 0.387 120.598 120.200 0.018 0.000 2.354 373 E HA 0.088 4.436 4.350 -0.003 0.000 0.269 373 E C -0.508 176.097 176.600 0.009 0.000 1.036 373 E CA -0.461 55.971 56.400 0.052 0.000 0.876 373 E CB 0.462 30.185 29.700 0.039 0.000 1.009 373 E HN -0.058 nan 8.360 nan 0.000 0.416 374 F N 2.998 122.891 119.950 -0.095 0.000 2.375 374 F HA 0.221 4.747 4.527 -0.001 0.000 0.362 374 F C 0.379 176.132 175.800 -0.079 0.000 1.129 374 F CA -0.332 57.545 58.000 -0.205 0.000 1.154 374 F CB 0.330 39.192 39.000 -0.231 0.000 1.205 374 F HN 0.197 nan 8.300 nan 0.000 0.513 375 R N 7.881 128.102 120.500 -0.465 0.000 2.576 375 R HA 0.347 4.685 4.340 -0.003 0.000 0.283 375 R C -2.406 173.682 176.300 -0.354 0.000 1.493 375 R CA -1.599 54.336 56.100 -0.275 0.000 1.170 375 R CB 1.129 31.361 30.300 -0.114 0.000 1.189 375 R HN 0.292 nan 8.270 nan 0.000 0.542 376 P HA -0.149 nan 4.420 nan 0.000 0.219 376 P C 0.171 177.427 177.300 -0.073 0.000 1.146 376 P CA 1.053 63.950 63.100 -0.339 0.000 0.808 376 P CB 0.383 31.752 31.700 -0.551 0.000 0.779 377 E N -0.680 119.525 120.200 0.008 0.000 2.331 377 E HA -0.158 4.191 4.350 -0.003 0.000 0.199 377 E C 1.831 178.423 176.600 -0.014 0.000 1.008 377 E CA 0.726 57.164 56.400 0.064 0.000 0.843 377 E CB -0.612 29.138 29.700 0.083 0.000 0.761 377 E HN 0.267 nan 8.360 nan 0.000 0.507 378 R N -0.613 119.830 120.500 -0.095 0.000 2.200 378 R HA -0.108 4.230 4.340 -0.003 0.000 0.234 378 R C 0.787 176.855 176.300 -0.387 0.000 1.127 378 R CA 0.940 56.900 56.100 -0.234 0.000 0.989 378 R CB -0.199 29.888 30.300 -0.355 0.000 0.869 378 R HN 0.216 nan 8.270 nan 0.000 0.459 379 F N 0.298 120.185 119.950 -0.105 0.000 2.645 379 F HA 0.131 4.655 4.527 -0.005 0.000 0.300 379 F C 1.886 177.649 175.800 -0.061 0.000 1.115 379 F CA -0.134 57.800 58.000 -0.111 0.000 1.355 379 F CB 0.297 39.185 39.000 -0.186 0.000 1.026 379 F HN -0.125 nan 8.300 nan 0.000 0.536 380 E N 1.078 121.317 120.200 0.065 0.000 2.077 380 E HA -0.135 4.213 4.350 -0.003 0.000 0.193 380 E C -0.085 176.541 176.600 0.043 0.000 0.989 380 E CA 1.086 57.525 56.400 0.066 0.000 0.800 380 E CB -0.164 29.565 29.700 0.048 0.000 0.746 380 E HN 0.425 nan 8.360 nan 0.000 0.452 381 N N 0.278 118.981 118.700 0.005 0.000 2.804 381 N HA 0.149 4.887 4.740 -0.003 0.000 0.251 381 N C -2.272 173.225 175.510 -0.020 0.000 1.250 381 N CA -0.987 52.060 53.050 -0.004 0.000 0.820 381 N CB 1.660 40.133 38.487 -0.023 0.000 1.156 381 N HN -0.109 nan 8.380 nan 0.000 0.512 382 P HA -0.198 nan 4.420 nan 0.000 0.219 382 P C 1.272 178.570 177.300 -0.003 0.000 1.146 382 P CA 1.048 64.168 63.100 0.033 0.000 0.808 382 P CB 0.228 31.992 31.700 0.107 0.000 0.779 383 S N -0.661 115.035 115.700 -0.007 0.000 2.469 383 S HA -0.065 4.403 4.470 -0.003 0.000 0.238 383 S C 1.955 176.523 174.600 -0.054 0.000 0.998 383 S CA 0.935 59.123 58.200 -0.019 0.000 0.957 383 S CB -1.158 62.035 63.200 -0.011 0.000 0.764 383 S HN 0.143 nan 8.310 nan 0.000 0.514 384 A N 1.178 123.950 122.820 -0.081 0.000 2.119 384 A HA 0.362 4.680 4.320 -0.003 0.000 0.216 384 A C 0.961 178.440 177.584 -0.176 0.000 1.152 384 A CA 0.046 52.012 52.037 -0.119 0.000 0.708 384 A CB -0.590 18.333 19.000 -0.128 0.000 0.805 384 A HN 0.621 nan 8.150 nan 0.000 0.460 385 I N 1.698 122.156 120.570 -0.187 0.000 2.517 385 I HA 0.120 4.289 4.170 -0.003 0.000 0.285 385 I C -2.055 173.957 176.117 -0.176 0.000 1.106 385 I CA -1.687 59.456 61.300 -0.261 0.000 1.402 385 I CB 0.604 38.482 38.000 -0.204 0.000 1.399 385 I HN 0.083 nan 8.210 nan 0.000 0.535 386 P HA 0.033 nan 4.420 nan 0.000 0.271 386 P C -0.630 176.611 177.300 -0.099 0.000 1.233 386 P CA -0.389 62.630 63.100 -0.134 0.000 0.789 386 P CB 0.386 32.002 31.700 -0.139 0.000 0.951 387 Q N 0.984 120.718 119.800 -0.111 0.000 2.330 387 Q HA -0.051 4.288 4.340 -0.003 0.000 0.279 387 Q C 0.142 176.057 176.000 -0.141 0.000 1.024 387 Q CA 0.434 56.099 55.803 -0.230 0.000 0.900 387 Q CB -0.021 28.543 28.738 -0.289 0.000 1.221 387 Q HN 0.548 nan 8.270 nan 0.000 0.396 388 H N -0.252 118.878 119.070 0.099 0.000 2.861 388 H HA -0.234 4.328 4.556 0.010 0.000 0.289 388 H C 0.507 175.931 175.328 0.161 0.000 1.176 388 H CA 0.843 56.967 56.048 0.127 0.000 1.146 388 H CB -1.640 28.177 29.762 0.091 0.000 1.330 388 H HN 0.728 nan 8.280 nan 0.000 0.379 389 A N -0.438 122.530 122.820 0.247 0.000 2.044 389 A HA 0.223 4.542 4.320 -0.003 0.000 0.213 389 A C 0.583 178.527 177.584 0.600 0.000 1.169 389 A CA 0.404 52.615 52.037 0.290 0.000 0.724 389 A CB 0.465 19.486 19.000 0.034 0.000 0.840 389 A HN 0.158 nan 8.150 nan 0.000 0.463 390 F N 0.793 120.978 119.950 0.392 0.000 2.500 390 F HA 0.543 5.065 4.527 -0.008 0.000 0.349 390 F C -0.442 175.622 175.800 0.440 0.000 1.127 390 F CA -1.201 57.069 58.000 0.450 0.000 0.998 390 F CB 1.469 40.721 39.000 0.419 0.000 1.237 390 F HN -0.177 nan 8.300 nan 0.000 0.439 391 K N 7.379 127.927 120.400 0.246 0.000 3.239 391 K HA 0.235 4.553 4.320 -0.003 0.000 0.204 391 K C -2.274 174.271 176.600 -0.091 0.000 1.126 391 K CA -1.020 55.314 56.287 0.079 0.000 0.948 391 K CB 0.674 33.331 32.500 0.262 0.000 0.818 391 K HN 0.365 nan 8.250 nan 0.000 0.480 392 P HA -0.044 nan 4.420 nan 0.000 0.230 392 P C 0.310 177.221 177.300 -0.649 0.000 1.158 392 P CA 0.666 63.462 63.100 -0.507 0.000 0.769 392 P CB 0.040 31.285 31.700 -0.759 0.000 0.807 393 F N -0.141 119.726 119.950 -0.139 0.000 2.708 393 F HA 0.452 4.975 4.527 -0.006 0.000 0.300 393 F C 1.712 177.364 175.800 -0.248 0.000 1.118 393 F CA 0.365 58.284 58.000 -0.135 0.000 1.307 393 F CB -0.017 38.930 39.000 -0.088 0.000 0.986 393 F HN 0.037 nan 8.300 nan 0.000 0.522 394 G N 1.489 110.120 108.800 -0.282 0.000 2.584 394 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.229 394 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.229 394 G C -0.964 173.592 174.900 -0.573 0.000 1.320 394 G CA -0.358 44.267 45.100 -0.792 0.000 0.891 394 G HN 0.481 nan 8.290 nan 0.000 0.573 395 N N -0.392 117.938 118.700 -0.616 0.000 2.277 395 N HA 0.674 5.413 4.740 -0.003 0.000 0.286 395 N C 0.763 176.161 175.510 -0.187 0.000 1.140 395 N CA 1.593 54.472 53.050 -0.286 0.000 0.799 395 N CB 1.489 39.833 38.487 -0.239 0.000 1.596 395 N HN 2.401 nan 8.380 nan 0.000 0.473 396 G N 1.952 110.717 108.800 -0.059 0.000 2.614 396 G HA2 -0.412 3.547 3.960 -0.003 0.000 0.303 396 G HA3 -0.412 3.547 3.960 -0.003 0.000 0.303 396 G C 0.703 175.585 174.900 -0.029 0.000 1.270 396 G CA 0.950 46.035 45.100 -0.026 0.000 0.988 396 G HN 0.880 nan 8.290 nan 0.000 0.551 397 Q N -0.206 119.572 119.800 -0.037 0.000 2.364 397 Q HA 0.045 4.384 4.340 -0.003 0.000 0.207 397 Q C 1.803 177.786 176.000 -0.030 0.000 0.970 397 Q CA 1.420 57.230 55.803 0.012 0.000 0.888 397 Q CB 0.061 28.816 28.738 0.028 0.000 0.951 397 Q HN 0.434 nan 8.270 nan 0.000 0.469 398 R N 0.599 120.987 120.500 -0.187 0.000 2.466 398 R HA 0.409 4.747 4.340 -0.003 0.000 0.279 398 R C 0.017 176.165 176.300 -0.252 0.000 0.976 398 R CA 0.356 56.297 56.100 -0.265 0.000 1.081 398 R CB 0.199 30.238 30.300 -0.434 0.000 1.215 398 R HN 0.319 nan 8.270 nan 0.000 0.546 399 A N 0.408 123.133 122.820 -0.158 0.000 2.327 399 A HA 0.104 4.422 4.320 -0.003 0.000 0.255 399 A C 0.283 177.798 177.584 -0.116 0.000 1.099 399 A CA -0.416 51.526 52.037 -0.159 0.000 0.801 399 A CB 0.363 19.321 19.000 -0.070 0.000 1.062 399 A HN 0.450 nan 8.150 nan 0.000 0.496 400 C N 1.476 120.727 119.300 -0.081 0.000 2.592 400 C HA 0.099 4.557 4.460 -0.003 0.000 0.408 400 C C 1.718 176.639 174.990 -0.115 0.000 1.436 400 C CA 0.326 59.306 59.018 -0.063 0.000 1.595 400 C CB -1.908 25.910 27.740 0.130 0.000 2.487 400 C HN 0.751 nan 8.230 nan 0.000 0.610 401 I N 4.410 124.877 120.570 -0.171 0.000 2.761 401 I HA 0.120 4.289 4.170 -0.003 0.000 0.261 401 I C 1.942 177.717 176.117 -0.570 0.000 1.198 401 I CA 1.488 62.628 61.300 -0.267 0.000 1.482 401 I CB -0.037 37.832 38.000 -0.218 0.000 1.100 401 I HN 0.899 nan 8.210 nan 0.000 0.445 402 G N -0.044 108.455 108.800 -0.502 0.000 3.434 402 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.258 402 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.258 402 G C 1.128 175.984 174.900 -0.074 0.000 1.128 402 G CA -0.149 44.696 45.100 -0.424 0.000 0.792 402 G HN 0.416 nan 8.290 nan 0.000 0.539 403 Q N 0.065 119.729 119.800 -0.227 0.000 2.045 403 Q HA -0.230 4.109 4.340 -0.003 0.000 0.206 403 Q C 2.246 178.112 176.000 -0.222 0.000 0.991 403 Q CA 1.629 57.111 55.803 -0.536 0.000 0.851 403 Q CB -0.016 28.167 28.738 -0.924 0.000 0.911 403 Q HN 0.353 nan 8.270 nan 0.000 0.418 404 Q N -0.506 119.281 119.800 -0.021 0.000 2.167 404 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 404 Q C 1.838 178.006 176.000 0.280 0.000 0.970 404 Q CA 1.101 56.979 55.803 0.125 0.000 0.855 404 Q CB -0.393 28.449 28.738 0.173 0.000 0.911 404 Q HN 0.433 nan 8.270 nan 0.000 0.438 405 F N 1.301 121.387 119.950 0.228 0.000 2.075 405 F HA -0.164 4.361 4.527 -0.004 0.000 0.297 405 F C 2.219 178.166 175.800 0.244 0.000 1.113 405 F CA 1.438 59.618 58.000 0.299 0.000 1.218 405 F CB -0.401 38.838 39.000 0.398 0.000 0.984 405 F HN 0.053 nan 8.300 nan 0.000 0.472 406 A N 0.652 123.790 122.820 0.529 0.000 1.883 406 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 406 A C 2.301 180.048 177.584 0.271 0.000 1.186 406 A CA 2.014 54.296 52.037 0.409 0.000 0.624 406 A CB -1.292 17.942 19.000 0.391 0.000 0.822 406 A HN 0.502 nan 8.150 nan 0.000 0.444 407 L N -1.894 119.461 121.223 0.220 0.000 2.141 407 L HA -0.167 4.171 4.340 -0.003 0.000 0.209 407 L C 2.609 179.558 176.870 0.132 0.000 1.094 407 L CA 1.649 56.593 54.840 0.173 0.000 0.763 407 L CB -0.601 41.537 42.059 0.132 0.000 0.908 407 L HN 0.623 nan 8.230 nan 0.000 0.437 408 H N 0.058 119.160 119.070 0.052 0.000 2.326 408 H HA -0.193 4.361 4.556 -0.004 0.000 0.301 408 H C 2.267 177.586 175.328 -0.015 0.000 1.081 408 H CA 1.964 58.014 56.048 0.004 0.000 1.334 408 H CB 0.241 30.006 29.762 0.006 0.000 1.385 408 H HN 0.273 nan 8.280 nan 0.000 0.504 409 E N -0.152 120.063 120.200 0.024 0.000 2.058 409 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 409 E C 2.253 178.859 176.600 0.009 0.000 0.997 409 E CA 1.055 57.439 56.400 -0.027 0.000 0.801 409 E CB -0.256 29.441 29.700 -0.005 0.000 0.746 409 E HN 0.566 nan 8.360 nan 0.000 0.450 410 A N 0.140 123.003 122.820 0.071 0.000 1.930 410 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 410 A C 2.350 179.964 177.584 0.050 0.000 1.175 410 A CA 1.897 53.989 52.037 0.091 0.000 0.627 410 A CB -0.763 18.324 19.000 0.146 0.000 0.815 410 A HN 0.343 nan 8.150 nan 0.000 0.443 411 T N 0.136 114.691 114.554 0.003 0.000 2.777 411 T HA -0.103 4.245 4.350 -0.003 0.000 0.266 411 T C 1.856 176.526 174.700 -0.050 0.000 1.040 411 T CA 1.404 63.490 62.100 -0.023 0.000 1.141 411 T CB -0.377 68.452 68.868 -0.066 0.000 0.868 411 T HN 0.373 nan 8.240 nan 0.000 0.444 412 L N 1.480 122.624 121.223 -0.132 0.000 1.989 412 L HA -0.055 4.283 4.340 -0.003 0.000 0.211 412 L C 2.399 179.258 176.870 -0.018 0.000 1.071 412 L CA 1.702 56.477 54.840 -0.109 0.000 0.749 412 L CB -0.854 41.098 42.059 -0.179 0.000 0.890 412 L HN 0.061 nan 8.230 nan 0.000 0.431 413 V N -0.501 119.410 119.914 -0.005 0.000 2.358 413 V HA -0.238 3.881 4.120 -0.003 0.000 0.246 413 V C 2.509 178.650 176.094 0.078 0.000 1.047 413 V CA 1.689 64.005 62.300 0.026 0.000 1.035 413 V CB -0.656 31.182 31.823 0.025 0.000 0.658 413 V HN 0.519 nan 8.190 nan 0.000 0.452 414 L N 1.249 122.526 121.223 0.089 0.000 2.093 414 L HA 0.014 4.352 4.340 -0.003 0.000 0.208 414 L C 2.322 179.284 176.870 0.153 0.000 1.085 414 L CA 2.299 57.216 54.840 0.127 0.000 0.755 414 L CB -1.335 40.795 42.059 0.118 0.000 0.904 414 L HN 0.273 nan 8.230 nan 0.000 0.435 415 G N -0.748 108.121 108.800 0.114 0.000 2.421 415 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.216 415 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.216 415 G C 1.551 176.543 174.900 0.154 0.000 1.171 415 G CA 1.068 46.239 45.100 0.119 0.000 0.775 415 G HN 0.404 nan 8.290 nan 0.000 0.543 416 M N -0.258 119.439 119.600 0.161 0.000 2.159 416 M HA 0.046 4.524 4.480 -0.003 0.000 0.263 416 M C 2.729 179.253 176.300 0.372 0.000 1.063 416 M CA 1.268 56.715 55.300 0.245 0.000 1.110 416 M CB -0.318 32.392 32.600 0.183 0.000 1.374 416 M HN 0.210 nan 8.290 nan 0.000 0.411 417 M N 0.029 119.857 119.600 0.379 0.000 2.086 417 M HA -0.197 4.282 4.480 -0.003 0.000 0.261 417 M C 2.025 178.759 176.300 0.723 0.000 1.067 417 M CA 1.614 57.307 55.300 0.655 0.000 1.116 417 M CB -0.430 32.506 32.600 0.559 0.000 1.348 417 M HN 0.254 nan 8.290 nan 0.000 0.407 418 L N -0.307 121.198 121.223 0.470 0.000 2.217 418 L HA -0.165 4.174 4.340 -0.003 0.000 0.211 418 L C 2.508 179.520 176.870 0.237 0.000 1.107 418 L CA 0.991 56.069 54.840 0.396 0.000 0.783 418 L CB -0.583 41.642 42.059 0.278 0.000 0.919 418 L HN 0.314 nan 8.230 nan 0.000 0.442 419 K N -0.752 119.733 120.400 0.142 0.000 2.116 419 K HA -0.129 4.189 4.320 -0.003 0.000 0.203 419 K C 1.963 178.426 176.600 -0.227 0.000 1.052 419 K CA 1.024 57.266 56.287 -0.074 0.000 0.952 419 K CB 0.079 32.461 32.500 -0.197 0.000 0.729 419 K HN 0.374 nan 8.250 nan 0.000 0.446 420 H N -1.439 117.597 119.070 -0.056 0.000 2.563 420 H HA 0.139 4.693 4.556 -0.003 0.000 0.264 420 H C -0.307 174.567 175.328 -0.757 0.000 0.957 420 H CA 0.489 56.279 56.048 -0.429 0.000 1.173 420 H CB 0.398 29.783 29.762 -0.629 0.000 1.420 420 H HN 0.020 nan 8.280 nan 0.000 0.551 421 F N 0.049 120.042 119.950 0.071 0.000 2.626 421 F HA 0.290 4.815 4.527 -0.003 0.000 0.311 421 F C -0.199 175.419 175.800 -0.304 0.000 1.088 421 F CA -1.194 56.687 58.000 -0.199 0.000 0.949 421 F CB 1.650 40.340 39.000 -0.516 0.000 1.322 421 F HN -0.255 nan 8.300 nan 0.000 0.461 422 D N 0.965 121.277 120.400 -0.147 0.000 2.163 422 D HA 0.451 5.089 4.640 -0.003 0.000 0.248 422 D C -1.140 174.954 176.300 -0.343 0.000 1.035 422 D CA 0.011 53.953 54.000 -0.097 0.000 0.872 422 D CB 1.779 42.567 40.800 -0.021 0.000 1.183 422 D HN 0.152 nan 8.370 nan 0.000 0.445 423 F N 0.614 120.619 119.950 0.092 0.000 2.522 423 F HA 0.298 4.823 4.527 -0.002 0.000 0.324 423 F C 0.671 176.486 175.800 0.025 0.000 1.077 423 F CA -0.821 57.198 58.000 0.031 0.000 0.944 423 F CB 1.917 40.938 39.000 0.035 0.000 1.175 423 F HN 0.122 nan 8.300 nan 0.000 0.468 424 E N 1.403 121.705 120.200 0.170 0.000 2.234 424 E HA 0.167 4.515 4.350 -0.003 0.000 0.266 424 E C -1.619 175.093 176.600 0.186 0.000 0.877 424 E CA -0.709 55.772 56.400 0.135 0.000 0.758 424 E CB 1.487 31.228 29.700 0.068 0.000 1.170 424 E HN 0.561 nan 8.360 nan 0.000 0.415 425 D N 3.765 124.264 120.400 0.164 0.000 2.619 425 D HA -0.023 4.615 4.640 -0.003 0.000 0.224 425 D C 1.055 177.423 176.300 0.114 0.000 1.133 425 D CA -0.124 53.972 54.000 0.159 0.000 1.017 425 D CB -0.018 40.851 40.800 0.115 0.000 1.077 425 D HN 0.595 nan 8.370 nan 0.000 0.503 426 H N 0.675 119.753 119.070 0.013 0.000 2.489 426 H HA -0.102 4.453 4.556 -0.003 0.000 0.293 426 H C 1.048 176.374 175.328 -0.004 0.000 1.066 426 H CA 1.570 57.613 56.048 -0.007 0.000 1.305 426 H CB -0.724 29.017 29.762 -0.036 0.000 1.386 426 H HN 0.322 nan 8.280 nan 0.000 0.551 427 T N -2.729 111.549 114.554 -0.459 0.000 3.069 427 T HA 0.046 4.395 4.350 -0.003 0.000 0.252 427 T C 0.547 175.194 174.700 -0.087 0.000 1.053 427 T CA 0.106 62.030 62.100 -0.292 0.000 0.964 427 T CB -0.533 68.122 68.868 -0.355 0.000 1.005 427 T HN 0.343 nan 8.240 nan 0.000 0.532 428 N N 1.271 119.955 118.700 -0.028 0.000 2.688 428 N HA -0.234 4.504 4.740 -0.003 0.000 0.258 428 N C -0.570 174.965 175.510 0.041 0.000 1.016 428 N CA 0.176 53.234 53.050 0.014 0.000 0.747 428 N CB -2.321 36.161 38.487 -0.009 0.000 0.895 428 N HN 0.781 nan 8.380 nan 0.000 0.543 429 Y N 0.782 121.070 120.300 -0.021 0.000 2.717 429 Y HA 0.095 4.643 4.550 -0.003 0.000 0.330 429 Y C 0.759 176.673 175.900 0.023 0.000 1.217 429 Y CA 0.241 58.350 58.100 0.014 0.000 1.506 429 Y CB 0.448 38.989 38.460 0.135 0.000 1.268 429 Y HN 0.338 nan 8.280 nan 0.000 0.561 430 E N 6.823 126.588 120.200 -0.724 0.000 2.115 430 E HA 0.220 4.568 4.350 -0.003 0.000 0.282 430 E C -1.187 174.736 176.600 -1.128 0.000 0.987 430 E CA -1.089 54.926 56.400 -0.640 0.000 0.797 430 E CB 0.642 30.131 29.700 -0.352 0.000 1.086 430 E HN 0.738 nan 8.360 nan 0.000 0.397 431 L N 5.022 125.772 121.223 -0.788 0.000 2.601 431 L HA 0.037 4.375 4.340 -0.003 0.000 0.277 431 L C -0.702 175.865 176.870 -0.506 0.000 1.219 431 L CA 1.060 55.449 54.840 -0.751 0.000 0.915 431 L CB 0.480 42.142 42.059 -0.662 0.000 1.160 431 L HN 0.485 nan 8.230 nan 0.000 0.494 432 D N 5.586 125.761 120.400 -0.376 0.000 2.542 432 D HA 0.295 4.933 4.640 -0.003 0.000 0.252 432 D C -0.845 175.321 176.300 -0.224 0.000 1.222 432 D CA -0.233 53.627 54.000 -0.234 0.000 0.895 432 D CB 0.681 41.399 40.800 -0.137 0.000 1.207 432 D HN 0.457 nan 8.370 nan 0.000 0.558 433 I N 3.537 123.946 120.570 -0.269 0.000 2.297 433 I HA 0.198 4.366 4.170 -0.003 0.000 0.291 433 I C 0.719 176.739 176.117 -0.163 0.000 1.033 433 I CA -0.680 60.458 61.300 -0.270 0.000 1.253 433 I CB 0.973 38.729 38.000 -0.406 0.000 1.396 433 I HN 0.112 nan 8.210 nan 0.000 0.476 434 K N 6.931 127.254 120.400 -0.129 0.000 2.249 434 K HA 0.276 4.594 4.320 -0.003 0.000 0.280 434 K C -0.469 176.100 176.600 -0.051 0.000 1.033 434 K CA -0.301 55.939 56.287 -0.078 0.000 0.946 434 K CB 0.820 33.280 32.500 -0.067 0.000 1.005 434 K HN 0.522 nan 8.250 nan 0.000 0.469 435 E N 2.211 122.392 120.200 -0.032 0.000 2.171 435 E HA 0.160 4.508 4.350 -0.003 0.000 0.271 435 E C -0.804 175.794 176.600 -0.003 0.000 0.916 435 E CA -0.641 55.753 56.400 -0.009 0.000 0.774 435 E CB 1.841 31.539 29.700 -0.004 0.000 1.128 435 E HN 0.704 nan 8.360 nan 0.000 0.403 436 T N 0.711 115.268 114.554 0.005 0.000 3.866 436 T HA 0.305 4.654 4.350 -0.003 0.000 0.241 436 T C 0.776 175.487 174.700 0.018 0.000 1.017 436 T CA -0.374 61.733 62.100 0.011 0.000 1.300 436 T CB -0.436 68.433 68.868 0.001 0.000 0.968 436 T HN 0.621 nan 8.240 nan 0.000 0.595 437 L N -0.867 120.368 121.223 0.021 0.000 3.246 437 L HA -0.251 4.088 4.340 -0.003 0.000 0.368 437 L C 1.293 178.177 176.870 0.022 0.000 3.893 437 L CA 1.883 56.735 54.840 0.020 0.000 1.714 437 L CB -2.523 39.544 42.059 0.013 0.000 3.108 437 L HN 0.749 nan 8.230 nan 0.000 0.819 438 T N 0.762 115.324 114.554 0.014 0.000 2.788 438 T HA 0.609 4.957 4.350 -0.003 0.000 0.287 438 T C -0.162 174.572 174.700 0.055 0.000 1.007 438 T CA -0.678 61.440 62.100 0.030 0.000 1.005 438 T CB 1.376 70.246 68.868 0.003 0.000 1.012 438 T HN 0.253 nan 8.240 nan 0.000 0.530 439 L N 0.598 121.888 121.223 0.112 0.000 2.346 439 L HA 0.779 5.117 4.340 -0.003 0.000 0.274 439 L C -0.119 176.877 176.870 0.210 0.000 1.007 439 L CA -1.053 53.884 54.840 0.162 0.000 0.818 439 L CB 1.990 44.197 42.059 0.247 0.000 1.284 439 L HN 0.802 nan 8.230 nan 0.000 0.424 440 K N 2.728 123.149 120.400 0.035 0.000 2.572 440 K HA 0.452 4.770 4.320 -0.003 0.000 0.263 440 K C -2.877 173.457 176.600 -0.444 0.000 0.932 440 K CA -1.309 54.835 56.287 -0.238 0.000 0.838 440 K CB 2.796 35.219 32.500 -0.129 0.000 1.366 440 K HN 0.108 nan 8.250 nan 0.000 0.425 441 P HA 0.047 nan 4.420 nan 0.000 0.269 441 P C -1.470 175.686 177.300 -0.239 0.000 1.209 441 P CA -0.074 62.693 63.100 -0.555 0.000 0.776 441 P CB 0.748 32.037 31.700 -0.685 0.000 0.876 442 E N 1.411 121.549 120.200 -0.103 0.000 2.199 442 E HA 0.470 4.818 4.350 -0.003 0.000 0.269 442 E C 0.563 177.201 176.600 0.062 0.000 0.899 442 E CA -0.667 55.712 56.400 -0.036 0.000 0.772 442 E CB 0.359 30.037 29.700 -0.037 0.000 1.155 442 E HN 0.639 nan 8.360 nan 0.000 0.408 443 G N 3.646 112.454 108.800 0.014 0.000 2.162 443 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.260 443 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.260 443 G C -0.208 174.615 174.900 -0.129 0.000 0.976 443 G CA 0.253 45.372 45.100 0.031 0.000 0.655 443 G HN 0.493 nan 8.290 nan 0.000 0.533 444 F N 2.322 121.907 119.950 -0.608 0.000 2.502 444 F HA 0.522 5.047 4.527 -0.003 0.000 0.371 444 F C 0.540 176.037 175.800 -0.505 0.000 1.083 444 F CA -0.972 56.364 58.000 -1.107 0.000 1.174 444 F CB 0.731 39.156 39.000 -0.958 0.000 1.096 444 F HN 0.575 nan 8.300 nan 0.000 0.545 445 V N 5.974 125.554 119.914 -0.556 0.000 2.962 445 V HA 0.922 5.040 4.120 -0.003 0.000 0.313 445 V C -0.795 175.097 176.094 -0.336 0.000 1.099 445 V CA -0.553 61.504 62.300 -0.404 0.000 0.971 445 V CB 1.017 32.749 31.823 -0.152 0.000 1.028 445 V HN 0.908 nan 8.190 nan 0.000 0.430 446 V N 0.078 119.864 119.914 -0.214 0.000 3.202 446 V HA 0.746 4.864 4.120 -0.003 0.000 0.306 446 V C -0.896 175.117 176.094 -0.134 0.000 1.283 446 V CA -1.043 61.237 62.300 -0.033 0.000 1.065 446 V CB 2.200 33.932 31.823 -0.153 0.000 1.079 446 V HN 1.017 nan 8.190 nan 0.000 0.448 447 K N 0.893 121.193 120.400 -0.166 0.000 2.270 447 K HA 0.860 5.178 4.320 -0.003 0.000 0.255 447 K C -0.778 175.659 176.600 -0.273 0.000 0.936 447 K CA -0.377 55.716 56.287 -0.323 0.000 0.809 447 K CB 2.178 34.444 32.500 -0.390 0.000 1.131 447 K HN 1.174 nan 8.250 nan 0.000 0.427 448 A N 3.071 125.644 122.820 -0.411 0.000 2.291 448 A HA 0.303 4.621 4.320 -0.003 0.000 0.311 448 A C -0.845 176.589 177.584 -0.250 0.000 1.224 448 A CA -0.613 51.091 52.037 -0.554 0.000 0.821 448 A CB 0.573 18.992 19.000 -0.967 0.000 1.172 448 A HN 0.682 nan 8.150 nan 0.000 0.494 449 K N 2.658 122.967 120.400 -0.153 0.000 2.253 449 K HA 0.360 4.678 4.320 -0.003 0.000 0.277 449 K C 0.166 176.817 176.600 0.085 0.000 1.053 449 K CA -0.162 56.113 56.287 -0.020 0.000 0.892 449 K CB 0.757 33.230 32.500 -0.044 0.000 1.102 449 K HN 0.653 nan 8.250 nan 0.000 0.469 450 S N 3.343 119.137 115.700 0.156 0.000 2.552 450 S HA 0.022 4.490 4.470 -0.003 0.000 0.289 450 S C 0.623 175.184 174.600 -0.065 0.000 1.304 450 S CA 0.174 58.388 58.200 0.024 0.000 1.063 450 S CB 0.486 63.699 63.200 0.022 0.000 0.848 450 S HN 0.689 nan 8.310 nan 0.000 0.499 451 K N 2.284 122.595 120.400 -0.148 0.000 2.444 451 K HA 0.115 4.434 4.320 -0.003 0.000 0.193 451 K C -0.112 176.438 176.600 -0.082 0.000 1.024 451 K CA -0.135 56.092 56.287 -0.099 0.000 1.077 451 K CB 0.082 32.513 32.500 -0.116 0.000 0.833 451 K HN 0.526 nan 8.250 nan 0.000 0.517 452 K N 0.738 121.087 120.400 -0.085 0.000 3.148 452 K HA -0.193 4.125 4.320 -0.003 0.000 0.267 452 K C -0.644 175.937 176.600 -0.032 0.000 0.996 452 K CA 0.843 57.101 56.287 -0.049 0.000 0.737 452 K CB -2.136 30.345 32.500 -0.031 0.000 1.308 452 K HN 0.316 nan 8.250 nan 0.000 0.470 453 I N 2.507 123.068 120.570 -0.014 0.000 2.312 453 I HA 0.169 4.337 4.170 -0.003 0.000 0.290 453 I C -1.403 174.774 176.117 0.101 0.000 1.008 453 I CA -2.173 59.131 61.300 0.006 0.000 1.226 453 I CB 1.261 39.196 38.000 -0.110 0.000 1.371 453 I HN -0.061 nan 8.210 nan 0.000 0.468 454 P HA 0.002 nan 4.420 nan 0.000 0.266 454 P C -0.925 176.433 177.300 0.097 0.000 1.193 454 P CA -0.268 62.859 63.100 0.046 0.000 0.770 454 P CB 1.208 32.920 31.700 0.020 0.000 0.836 455 L N 2.484 123.719 121.223 0.021 0.000 2.317 455 L HA 0.630 4.968 4.340 -0.003 0.000 0.281 455 L C 0.599 177.468 176.870 -0.002 0.000 1.024 455 L CA -0.295 54.540 54.840 -0.008 0.000 0.810 455 L CB 1.326 43.289 42.059 -0.161 0.000 1.240 455 L HN 0.554 nan 8.230 nan 0.000 0.427 456 G N 2.442 111.254 108.800 0.020 0.000 2.651 456 G HA2 0.440 4.399 3.960 -0.003 0.000 0.260 456 G HA3 0.440 4.399 3.960 -0.003 0.000 0.260 456 G C 0.317 175.219 174.900 0.003 0.000 1.216 456 G CA -0.138 44.973 45.100 0.017 0.000 0.913 456 G HN 0.967 nan 8.290 nan 0.000 0.535 457 G N -0.716 108.089 108.800 0.008 0.000 2.441 457 G HA2 0.469 4.427 3.960 -0.003 0.000 0.258 457 G HA3 0.469 4.427 3.960 -0.003 0.000 0.258 457 G C 0.810 175.715 174.900 0.007 0.000 1.487 457 G CA 0.127 45.230 45.100 0.004 0.000 1.058 457 G HN 1.675 nan 8.290 nan 0.000 0.552 458 I N 0.000 120.577 120.570 0.011 0.000 2.984 458 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 458 I CA 0.000 61.310 61.300 0.016 0.000 1.566 458 I CB 0.000 38.017 38.000 0.029 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494