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 3ekb_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANXXXXXXXX DATA SEQUENCE XXXQFQEDIK VMNDLVDKII ADRKAXXXQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLICGHETTS 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 KKIPLG 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 0.000 174.644 174.700 -0.094 0.000 1.109 1 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 1 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 2 I N 1.698 122.218 120.570 -0.084 0.000 2.396 2 I HA 0.303 4.472 4.170 -0.001 0.000 0.289 2 I C 0.460 176.519 176.117 -0.098 0.000 1.056 2 I CA -0.337 60.899 61.300 -0.107 0.000 1.365 2 I CB 0.616 38.579 38.000 -0.061 0.000 1.407 2 I HN 0.369 nan 8.210 nan 0.000 0.509 3 K N 5.143 125.442 120.400 -0.169 0.000 2.098 3 K HA 0.433 4.753 4.320 -0.001 0.000 0.261 3 K C 0.081 176.712 176.600 0.052 0.000 0.987 3 K CA -0.444 55.791 56.287 -0.086 0.000 0.916 3 K CB 0.998 33.392 32.500 -0.177 0.000 1.039 3 K HN 0.641 nan 8.250 nan 0.000 0.455 4 E N 2.661 122.916 120.200 0.092 0.000 2.313 4 E HA 0.099 4.449 4.350 -0.001 0.000 0.276 4 E C -0.374 176.354 176.600 0.213 0.000 1.031 4 E CA -0.323 56.151 56.400 0.123 0.000 0.857 4 E CB 0.704 30.447 29.700 0.072 0.000 1.040 4 E HN 0.568 nan 8.360 nan 0.000 0.408 5 M N 3.173 122.897 119.600 0.207 0.000 2.200 5 M HA 0.313 4.793 4.480 -0.001 0.000 0.355 5 M C -2.222 174.134 176.300 0.093 0.000 1.283 5 M CA -1.510 53.883 55.300 0.156 0.000 1.124 5 M CB 1.023 33.636 32.600 0.022 0.000 1.625 5 M HN 0.304 nan 8.290 nan 0.000 0.463 6 P HA 0.024 nan 4.420 nan 0.000 0.267 6 P C -1.761 175.612 177.300 0.123 0.000 1.200 6 P CA 0.088 63.245 63.100 0.095 0.000 0.772 6 P CB 0.437 32.201 31.700 0.107 0.000 0.855 7 Q N 2.414 122.269 119.800 0.092 0.000 2.320 7 Q HA 0.374 4.714 4.340 -0.001 0.000 0.272 7 Q C -2.745 173.266 176.000 0.017 0.000 1.023 7 Q CA -1.983 53.880 55.803 0.099 0.000 0.855 7 Q CB 1.984 30.745 28.738 0.040 0.000 1.367 7 Q HN 0.246 nan 8.270 nan 0.000 0.406 8 P HA 0.050 nan 4.420 nan 0.000 0.273 8 P C -0.920 176.303 177.300 -0.129 0.000 1.250 8 P CA -0.383 62.670 63.100 -0.079 0.000 0.793 8 P CB 0.496 32.154 31.700 -0.070 0.000 1.011 9 K N 0.064 120.359 120.400 -0.174 0.000 2.489 9 K HA 0.229 4.548 4.320 -0.001 0.000 0.278 9 K C 0.784 177.044 176.600 -0.567 0.000 1.000 9 K CA -0.003 56.056 56.287 -0.379 0.000 1.012 9 K CB -0.952 31.264 32.500 -0.474 0.000 0.903 9 K HN 0.757 nan 8.250 nan 0.000 0.485 10 T N -0.963 113.230 114.554 -0.602 0.000 2.943 10 T HA 0.719 5.068 4.350 -0.001 0.000 0.284 10 T C -0.263 173.995 174.700 -0.736 0.000 1.015 10 T CA -0.743 61.063 62.100 -0.490 0.000 1.042 10 T CB 0.508 69.228 68.868 -0.247 0.000 1.055 10 T HN 0.397 nan 8.240 nan 0.000 0.500 11 F N 1.266 121.185 119.950 -0.051 0.000 2.769 11 F HA 0.560 5.086 4.527 -0.001 0.000 0.358 11 F C 1.372 177.156 175.800 -0.027 0.000 1.285 11 F CA -0.256 57.723 58.000 -0.034 0.000 1.199 11 F CB 0.761 39.743 39.000 -0.030 0.000 1.558 11 F HN 1.243 nan 8.300 nan 0.000 0.583 12 G N 2.135 110.974 108.800 0.064 0.000 2.611 12 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.301 12 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.301 12 G C 1.305 176.224 174.900 0.032 0.000 1.233 12 G CA 0.722 45.847 45.100 0.041 0.000 0.993 12 G HN 0.557 nan 8.290 nan 0.000 0.553 13 E N 1.432 121.654 120.200 0.037 0.000 2.427 13 E HA 0.057 4.407 4.350 -0.001 0.000 0.196 13 E C 2.629 179.254 176.600 0.042 0.000 1.028 13 E CA 1.279 57.697 56.400 0.030 0.000 0.864 13 E CB -0.292 29.423 29.700 0.026 0.000 0.813 13 E HN 0.693 nan 8.360 nan 0.000 0.514 14 L N 0.164 121.426 121.223 0.066 0.000 2.291 14 L HA -0.025 4.314 4.340 -0.001 0.000 0.214 14 L C 1.763 178.675 176.870 0.070 0.000 1.120 14 L CA 1.206 56.091 54.840 0.075 0.000 0.799 14 L CB -1.233 40.880 42.059 0.091 0.000 0.925 14 L HN 0.356 nan 8.230 nan 0.000 0.446 15 K N 0.683 121.114 120.400 0.051 0.000 2.376 15 K HA -0.347 3.972 4.320 -0.001 0.000 0.463 15 K C 0.638 177.231 176.600 -0.011 0.000 1.822 15 K CA 1.747 58.022 56.287 -0.020 0.000 0.723 15 K CB -1.859 nan 32.500 nan 0.000 1.223 15 K HN 0.399 nan 8.250 nan 0.000 0.631 16 N N 0.786 119.361 118.700 -0.208 0.000 2.398 16 N HA 0.233 4.972 4.740 -0.001 0.000 0.188 16 N C 1.586 177.034 175.510 -0.104 0.000 1.122 16 N CA 0.460 53.330 53.050 -0.300 0.000 0.866 16 N CB 0.101 37.980 38.487 -1.013 0.000 0.970 16 N HN 0.496 nan 8.380 nan 0.000 0.462 17 L N 1.915 123.152 121.223 0.024 0.000 2.043 17 L HA -0.070 4.270 4.340 -0.001 0.000 0.212 17 L C -1.020 175.935 176.870 0.142 0.000 1.075 17 L CA 1.977 56.913 54.840 0.159 0.000 0.752 17 L CB -1.026 41.110 42.059 0.128 0.000 0.891 17 L HN 0.071 nan 8.230 nan 0.000 0.432 18 P HA -0.100 nan 4.420 nan 0.000 0.231 18 P C 1.611 178.900 177.300 -0.019 0.000 1.158 18 P CA 1.039 64.102 63.100 -0.061 0.000 0.763 18 P CB -0.044 31.465 31.700 -0.317 0.000 0.805 19 L N -1.835 119.459 121.223 0.119 0.000 2.554 19 L HA 0.078 4.417 4.340 -0.001 0.000 0.226 19 L C 1.129 178.094 176.870 0.158 0.000 1.137 19 L CA 0.412 55.344 54.840 0.153 0.000 0.863 19 L CB -0.104 42.104 42.059 0.248 0.000 0.985 19 L HN 0.004 nan 8.230 nan 0.000 0.451 20 L N 0.896 122.225 121.223 0.177 0.000 2.732 20 L HA 0.250 4.589 4.340 -0.001 0.000 0.246 20 L C -0.473 176.434 176.870 0.062 0.000 1.407 20 L CA -0.175 54.732 54.840 0.111 0.000 0.861 20 L CB 0.418 42.562 42.059 0.142 0.000 1.161 20 L HN 0.083 nan 8.230 nan 0.000 0.510 21 N N 1.050 119.767 118.700 0.028 0.000 2.706 21 N HA 0.354 5.094 4.740 -0.001 0.000 0.240 21 N C -0.948 174.558 175.510 -0.007 0.000 1.039 21 N CA 0.067 53.122 53.050 0.008 0.000 0.888 21 N CB 1.074 39.555 38.487 -0.010 0.000 1.128 21 N HN 0.175 nan 8.380 nan 0.000 0.512 22 T N 0.855 115.405 114.554 -0.007 0.000 3.128 22 T HA 0.146 4.496 4.350 -0.001 0.000 0.363 22 T C -0.485 174.205 174.700 -0.018 0.000 1.610 22 T CA -0.596 61.495 62.100 -0.016 0.000 1.126 22 T CB 0.584 69.441 68.868 -0.018 0.000 1.416 22 T HN 0.262 nan 8.240 nan 0.000 0.480 23 D N 2.419 122.805 120.400 -0.024 0.000 2.371 23 D HA 0.054 4.693 4.640 -0.001 0.000 0.221 23 D C 0.446 176.729 176.300 -0.028 0.000 0.986 23 D CA 0.841 54.826 54.000 -0.025 0.000 0.899 23 D CB 0.346 41.128 40.800 -0.029 0.000 0.902 23 D HN 0.463 nan 8.370 nan 0.000 0.530 24 K N 1.092 121.474 120.400 -0.031 0.000 2.724 24 K HA 0.156 4.476 4.320 -0.001 0.000 0.198 24 K C -1.812 174.769 176.600 -0.031 0.000 1.099 24 K CA -1.279 54.988 56.287 -0.033 0.000 1.025 24 K CB 1.898 34.371 32.500 -0.045 0.000 1.509 24 K HN -0.089 nan 8.250 nan 0.000 0.564 25 P HA -0.191 nan 4.420 nan 0.000 0.215 25 P C 1.426 178.683 177.300 -0.072 0.000 1.153 25 P CA 0.999 64.066 63.100 -0.056 0.000 0.853 25 P CB 0.263 31.935 31.700 -0.047 0.000 0.788 26 V N 0.463 120.358 119.914 -0.033 0.000 2.295 26 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 26 V C 2.850 178.950 176.094 0.010 0.000 1.049 26 V CA 2.010 64.302 62.300 -0.014 0.000 1.024 26 V CB -1.414 30.434 31.823 0.042 0.000 0.648 26 V HN 0.136 nan 8.190 nan 0.000 0.447 27 Q N -0.449 119.370 119.800 0.033 0.000 2.124 27 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 27 Q C 2.394 178.403 176.000 0.014 0.000 0.977 27 Q CA 1.647 57.487 55.803 0.062 0.000 0.850 27 Q CB -0.404 28.357 28.738 0.037 0.000 0.901 27 Q HN 0.688 nan 8.270 nan 0.000 0.429 28 A N 0.794 123.599 122.820 -0.025 0.000 1.902 28 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 28 A C 2.049 179.586 177.584 -0.077 0.000 1.181 28 A CA 1.133 53.144 52.037 -0.044 0.000 0.623 28 A CB -0.669 18.302 19.000 -0.048 0.000 0.818 28 A HN 0.293 nan 8.150 nan 0.000 0.443 29 L N -1.185 119.966 121.223 -0.120 0.000 2.083 29 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 29 L C 2.844 179.684 176.870 -0.050 0.000 1.083 29 L CA 1.475 56.224 54.840 -0.152 0.000 0.752 29 L CB -0.476 41.383 42.059 -0.333 0.000 0.899 29 L HN 0.410 nan 8.230 nan 0.000 0.433 30 M N -0.614 118.973 119.600 -0.021 0.000 2.106 30 M HA -0.270 4.210 4.480 -0.001 0.000 0.259 30 M C 2.277 178.571 176.300 -0.011 0.000 1.068 30 M CA 1.843 57.150 55.300 0.012 0.000 1.100 30 M CB -0.337 32.288 32.600 0.041 0.000 1.351 30 M HN 0.121 nan 8.290 nan 0.000 0.404 31 K N 0.426 120.808 120.400 -0.030 0.000 2.025 31 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 31 K C 1.780 178.315 176.600 -0.108 0.000 1.049 31 K CA 1.297 57.556 56.287 -0.047 0.000 0.933 31 K CB -0.250 32.230 32.500 -0.035 0.000 0.714 31 K HN 0.304 nan 8.250 nan 0.000 0.438 32 I N 1.051 121.505 120.570 -0.193 0.000 2.264 32 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 32 I C 2.471 178.336 176.117 -0.421 0.000 1.111 32 I CA 1.141 62.205 61.300 -0.393 0.000 1.382 32 I CB -0.354 37.258 38.000 -0.646 0.000 1.060 32 I HN 0.167 nan 8.210 nan 0.000 0.418 33 A N 0.491 123.194 122.820 -0.195 0.000 1.873 33 A HA -0.227 4.092 4.320 -0.001 0.000 0.215 33 A C 1.969 179.556 177.584 0.005 0.000 1.186 33 A CA 1.928 53.987 52.037 0.037 0.000 0.616 33 A CB -0.598 18.522 19.000 0.200 0.000 0.823 33 A HN 0.330 nan 8.150 nan 0.000 0.442 34 D N -0.482 119.909 120.400 -0.015 0.000 2.158 34 D HA -0.195 4.445 4.640 -0.001 0.000 0.197 34 D C 1.846 178.133 176.300 -0.022 0.000 0.995 34 D CA 1.549 55.544 54.000 -0.009 0.000 0.846 34 D CB -0.297 40.497 40.800 -0.010 0.000 0.941 34 D HN 0.738 nan 8.370 nan 0.000 0.456 35 E N -0.165 120.000 120.200 -0.059 0.000 2.072 35 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 35 E C 1.951 178.522 176.600 -0.049 0.000 0.982 35 E CA 0.556 56.919 56.400 -0.061 0.000 0.803 35 E CB 0.160 29.801 29.700 -0.097 0.000 0.755 35 E HN 0.249 nan 8.360 nan 0.000 0.453 36 L N -1.160 120.025 121.223 -0.063 0.000 2.642 36 L HA 0.286 4.625 4.340 -0.001 0.000 0.233 36 L C 1.124 178.028 176.870 0.055 0.000 1.077 36 L CA 0.340 55.165 54.840 -0.025 0.000 0.879 36 L CB 0.839 42.833 42.059 -0.109 0.000 1.151 36 L HN 0.344 nan 8.230 nan 0.000 0.495 37 G N 1.476 110.319 108.800 0.071 0.000 2.512 37 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.210 37 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.210 37 G C 0.491 175.467 174.900 0.127 0.000 1.295 37 G CA 0.081 45.234 45.100 0.087 0.000 0.934 37 G HN 0.397 nan 8.290 nan 0.000 0.554 38 E N -0.557 119.696 120.200 0.089 0.000 2.267 38 E HA 0.042 4.392 4.350 -0.001 0.000 0.197 38 E C 1.286 177.897 176.600 0.017 0.000 0.998 38 E CA 1.544 57.979 56.400 0.058 0.000 0.830 38 E CB 0.567 30.296 29.700 0.048 0.000 0.751 38 E HN 1.020 nan 8.360 nan 0.000 0.491 39 I N -0.008 120.579 120.570 0.027 0.000 2.680 39 I HA 0.416 4.586 4.170 -0.001 0.000 0.291 39 I C -1.818 174.331 176.117 0.053 0.000 1.244 39 I CA -1.361 59.882 61.300 -0.095 0.000 1.042 39 I CB 1.458 39.256 38.000 -0.338 0.000 1.277 39 I HN 0.058 nan 8.210 nan 0.000 0.423 40 F N 5.318 125.239 119.950 -0.048 0.000 2.608 40 F HA 0.571 5.097 4.527 -0.001 0.000 0.309 40 F C -1.290 174.550 175.800 0.067 0.000 1.103 40 F CA -0.962 57.041 58.000 0.005 0.000 0.954 40 F CB 1.082 40.117 39.000 0.058 0.000 1.267 40 F HN 0.352 nan 8.300 nan 0.000 0.444 41 K N 2.334 122.840 120.400 0.177 0.000 2.185 41 K HA 0.520 4.840 4.320 -0.001 0.000 0.271 41 K C -2.057 174.768 176.600 0.375 0.000 1.013 41 K CA -0.421 55.948 56.287 0.137 0.000 0.943 41 K CB 0.970 33.514 32.500 0.074 0.000 0.998 41 K HN 0.765 nan 8.250 nan 0.000 0.468 42 F N 2.448 122.509 119.950 0.185 0.000 2.557 42 F HA 0.305 4.832 4.527 -0.001 0.000 0.316 42 F C -1.144 174.754 175.800 0.163 0.000 1.141 42 F CA -0.510 57.654 58.000 0.273 0.000 0.922 42 F CB 1.812 41.092 39.000 0.465 0.000 1.194 42 F HN 0.544 nan 8.300 nan 0.000 0.443 43 E N 4.142 124.239 120.200 -0.172 0.000 2.222 43 E HA 0.766 5.116 4.350 -0.001 0.000 0.267 43 E C -1.307 175.238 176.600 -0.091 0.000 0.884 43 E CA -1.126 55.244 56.400 -0.051 0.000 0.764 43 E CB 2.112 31.770 29.700 -0.070 0.000 1.169 43 E HN 0.674 nan 8.360 nan 0.000 0.413 44 A N 3.558 126.431 122.820 0.089 0.000 2.423 44 A HA 0.653 4.972 4.320 -0.001 0.000 0.304 44 A C -2.605 175.027 177.584 0.080 0.000 1.104 44 A CA -1.901 50.204 52.037 0.113 0.000 0.757 44 A CB 0.953 20.093 19.000 0.232 0.000 1.313 44 A HN 0.364 nan 8.150 nan 0.000 0.423 45 P HA 0.145 nan 4.420 nan 0.000 0.255 45 P C 1.097 178.434 177.300 0.061 0.000 1.161 45 P CA 2.646 65.779 63.100 0.056 0.000 0.768 45 P CB 0.241 31.973 31.700 0.054 0.000 0.746 46 G N 2.775 111.604 108.800 0.048 0.000 2.284 46 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.247 46 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.247 46 G C 0.094 175.022 174.900 0.048 0.000 1.012 46 G CA 0.200 45.327 45.100 0.045 0.000 0.618 46 G HN 0.766 nan 8.290 nan 0.000 0.521 47 R N -1.169 119.370 120.500 0.065 0.000 2.771 47 R HA 0.862 5.201 4.340 -0.001 0.000 0.274 47 R C -1.645 174.707 176.300 0.087 0.000 0.987 47 R CA -0.652 55.491 56.100 0.072 0.000 0.908 47 R CB 2.655 33.006 30.300 0.084 0.000 1.213 47 R HN 0.772 nan 8.270 nan 0.000 0.468 48 V N 1.093 121.049 119.914 0.071 0.000 2.808 48 V HA 0.671 4.791 4.120 -0.001 0.000 0.308 48 V C -1.137 174.979 176.094 0.036 0.000 1.099 48 V CA -0.042 62.302 62.300 0.074 0.000 0.920 48 V CB 2.471 34.319 31.823 0.042 0.000 1.014 48 V HN 1.144 nan 8.190 nan 0.000 0.425 49 T N 3.610 118.180 114.554 0.027 0.000 2.865 49 T HA 0.760 5.109 4.350 -0.001 0.000 0.294 49 T C -0.870 173.718 174.700 -0.186 0.000 1.119 49 T CA -1.007 61.006 62.100 -0.144 0.000 1.007 49 T CB 1.976 70.645 68.868 -0.332 0.000 1.225 49 T HN 0.712 nan 8.240 nan 0.000 0.515 50 R N 0.430 120.731 120.500 -0.332 0.000 2.393 50 R HA 0.526 4.865 4.340 -0.001 0.000 0.315 50 R C -1.389 174.550 176.300 -0.602 0.000 0.952 50 R CA -0.607 55.276 56.100 -0.363 0.000 0.842 50 R CB 1.045 31.180 30.300 -0.274 0.000 1.163 50 R HN 0.595 nan 8.270 nan 0.000 0.450 51 Y N 3.282 123.182 120.300 -0.667 0.000 2.336 51 Y HA 0.321 4.871 4.550 -0.001 0.000 0.335 51 Y C 0.190 175.760 175.900 -0.551 0.000 1.046 51 Y CA -0.400 57.265 58.100 -0.726 0.000 1.198 51 Y CB 0.869 38.642 38.460 -1.145 0.000 1.182 51 Y HN 0.250 nan 8.280 nan 0.000 0.502 52 L N 2.390 123.452 121.223 -0.268 0.000 2.346 52 L HA 0.457 4.797 4.340 -0.001 0.000 0.276 52 L C 0.313 177.106 176.870 -0.129 0.000 1.006 52 L CA -0.322 54.395 54.840 -0.205 0.000 0.817 52 L CB 1.895 43.800 42.059 -0.257 0.000 1.272 52 L HN 0.642 nan 8.230 nan 0.000 0.421 53 S N -0.605 115.058 115.700 -0.061 0.000 2.679 53 S HA 0.075 4.544 4.470 -0.001 0.000 0.258 53 S C 0.314 174.918 174.600 0.005 0.000 1.068 53 S CA -0.350 57.839 58.200 -0.019 0.000 1.115 53 S CB 0.792 64.015 63.200 0.038 0.000 1.078 53 S HN 0.746 nan 8.310 nan 0.000 0.603 54 S N 1.246 116.947 115.700 0.001 0.000 2.565 54 S HA 0.408 4.878 4.470 -0.001 0.000 0.290 54 S C 0.710 175.327 174.600 0.028 0.000 1.150 54 S CA -0.585 57.632 58.200 0.029 0.000 1.058 54 S CB 1.572 64.792 63.200 0.034 0.000 1.032 54 S HN 0.129 nan 8.310 nan 0.000 0.510 55 Q N 1.997 121.831 119.800 0.057 0.000 2.124 55 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 55 Q C 2.120 178.147 176.000 0.045 0.000 0.977 55 Q CA 1.969 57.812 55.803 0.067 0.000 0.850 55 Q CB -0.225 28.553 28.738 0.066 0.000 0.901 55 Q HN 0.953 nan 8.270 nan 0.000 0.429 56 R N -0.356 120.163 120.500 0.032 0.000 2.096 56 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 56 R C 2.245 178.556 176.300 0.019 0.000 1.127 56 R CA 1.637 57.755 56.100 0.030 0.000 0.968 56 R CB -0.585 29.733 30.300 0.030 0.000 0.861 56 R HN 0.259 nan 8.270 nan 0.000 0.440 57 L N 0.188 121.411 121.223 0.001 0.000 2.270 57 L HA 0.114 4.453 4.340 -0.001 0.000 0.210 57 L C 2.320 179.130 176.870 -0.099 0.000 1.104 57 L CA 0.496 55.317 54.840 -0.032 0.000 0.804 57 L CB -0.102 41.933 42.059 -0.040 0.000 0.937 57 L HN 0.194 nan 8.230 nan 0.000 0.450 58 I N -0.337 120.179 120.570 -0.090 0.000 2.617 58 I HA -0.202 3.967 4.170 -0.001 0.000 0.256 58 I C 2.623 178.651 176.117 -0.149 0.000 1.167 58 I CA 0.682 61.901 61.300 -0.135 0.000 1.469 58 I CB -0.158 37.787 38.000 -0.092 0.000 1.098 58 I HN 0.229 nan 8.210 nan 0.000 0.436 59 K N 1.493 121.851 120.400 -0.070 0.000 2.001 59 K HA -0.268 4.052 4.320 -0.001 0.000 0.214 59 K C 1.918 178.426 176.600 -0.153 0.000 1.050 59 K CA 1.866 58.093 56.287 -0.102 0.000 0.934 59 K CB -0.127 32.437 32.500 0.107 0.000 0.718 59 K HN 0.286 nan 8.250 nan 0.000 0.443 60 E N -0.361 119.802 120.200 -0.062 0.000 2.049 60 E HA -0.217 4.132 4.350 -0.001 0.000 0.198 60 E C 1.852 178.423 176.600 -0.048 0.000 1.007 60 E CA 1.341 57.734 56.400 -0.011 0.000 0.809 60 E CB -0.161 29.551 29.700 0.021 0.000 0.749 60 E HN 0.479 nan 8.360 nan 0.000 0.450 61 A N 0.072 122.715 122.820 -0.294 0.000 2.070 61 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 61 A C 2.110 179.532 177.584 -0.270 0.000 1.159 61 A CA 0.937 52.590 52.037 -0.641 0.000 0.656 61 A CB -0.386 18.229 19.000 -0.642 0.000 0.800 61 A HN 0.378 nan 8.150 nan 0.000 0.453 62 C N 0.564 119.736 119.300 -0.213 0.000 2.613 62 C HA 0.111 4.570 4.460 -0.001 0.000 0.273 62 C C 0.719 175.653 174.990 -0.093 0.000 1.304 62 C CA -0.362 58.535 59.018 -0.203 0.000 1.702 62 C CB -1.568 25.846 27.740 -0.543 0.000 1.792 62 C HN 0.562 nan 8.230 nan 0.000 0.588 63 D N 1.246 121.668 120.400 0.036 0.000 2.393 63 D HA 0.051 4.690 4.640 -0.001 0.000 0.232 63 D C 0.937 177.288 176.300 0.085 0.000 1.192 63 D CA 0.104 54.150 54.000 0.077 0.000 0.882 63 D CB 0.389 41.249 40.800 0.101 0.000 1.038 63 D HN 0.461 nan 8.370 nan 0.000 0.499 64 E N 1.402 121.620 120.200 0.031 0.000 2.515 64 E HA -0.115 4.235 4.350 -0.001 0.000 0.201 64 E C 1.551 178.121 176.600 -0.049 0.000 1.071 64 E CA 0.380 56.773 56.400 -0.011 0.000 0.880 64 E CB 0.129 29.818 29.700 -0.017 0.000 0.828 64 E HN 0.501 nan 8.360 nan 0.000 0.540 65 S N 0.420 116.091 115.700 -0.049 0.000 2.470 65 S HA 0.001 4.470 4.470 -0.001 0.000 0.225 65 S C 1.797 176.297 174.600 -0.168 0.000 1.006 65 S CA 0.170 58.323 58.200 -0.078 0.000 0.934 65 S CB 0.197 63.369 63.200 -0.047 0.000 0.778 65 S HN 0.163 nan 8.310 nan 0.000 0.517 66 R N -1.015 119.329 120.500 -0.261 0.000 2.287 66 R HA 0.423 4.763 4.340 -0.001 0.000 0.197 66 R C -0.916 174.813 176.300 -0.952 0.000 0.900 66 R CA 0.181 55.923 56.100 -0.597 0.000 1.052 66 R CB 0.444 30.308 30.300 -0.727 0.000 1.117 66 R HN 0.367 nan 8.270 nan 0.000 0.568 67 F N 0.251 120.084 119.950 -0.195 0.000 2.574 67 F HA 0.329 4.855 4.527 -0.001 0.000 0.313 67 F C -0.391 175.198 175.800 -0.352 0.000 1.130 67 F CA -1.511 56.311 58.000 -0.297 0.000 0.936 67 F CB 1.845 40.722 39.000 -0.206 0.000 1.219 67 F HN -0.244 nan 8.300 nan 0.000 0.445 68 D N 1.381 121.509 120.400 -0.454 0.000 2.449 68 D HA 0.259 4.899 4.640 -0.001 0.000 0.250 68 D C -0.887 175.296 176.300 -0.196 0.000 1.050 68 D CA -0.810 52.986 54.000 -0.339 0.000 1.024 68 D CB 1.619 42.219 40.800 -0.334 0.000 1.218 68 D HN 0.494 nan 8.370 nan 0.000 0.566 69 K N 1.391 121.734 120.400 -0.095 0.000 2.416 69 K HA 0.095 4.414 4.320 -0.001 0.000 0.283 69 K C -0.517 176.138 176.600 0.091 0.000 1.037 69 K CA -0.169 56.078 56.287 -0.067 0.000 0.995 69 K CB 0.234 32.581 32.500 -0.255 0.000 0.938 69 K HN 0.352 nan 8.250 nan 0.000 0.475 70 N N 3.820 122.557 118.700 0.062 0.000 2.417 70 N HA 0.248 4.988 4.740 -0.001 0.000 0.300 70 N C -1.254 174.034 175.510 -0.371 0.000 1.102 70 N CA -0.737 52.343 53.050 0.051 0.000 0.886 70 N CB 0.915 39.557 38.487 0.259 0.000 1.203 70 N HN 0.507 nan 8.380 nan 0.000 0.496 71 L N 2.840 123.619 121.223 -0.740 0.000 2.268 71 L HA 0.301 4.640 4.340 -0.001 0.000 0.289 71 L C 0.526 177.198 176.870 -0.330 0.000 1.064 71 L CA -0.641 53.792 54.840 -0.677 0.000 0.824 71 L CB 0.480 41.923 42.059 -1.027 0.000 1.202 71 L HN 0.712 nan 8.230 nan 0.000 0.433 72 S N 1.483 117.046 115.700 -0.228 0.000 2.596 72 S HA 0.002 4.472 4.470 -0.001 0.000 0.260 72 S C 1.234 175.735 174.600 -0.164 0.000 1.336 72 S CA -0.470 57.648 58.200 -0.136 0.000 0.993 72 S CB 1.148 64.299 63.200 -0.082 0.000 0.923 72 S HN 0.539 nan 8.310 nan 0.000 0.567 73 Q N 1.116 120.837 119.800 -0.132 0.000 2.062 73 Q HA -0.217 4.123 4.340 -0.001 0.000 0.209 73 Q C 2.815 178.605 176.000 -0.350 0.000 0.996 73 Q CA 1.723 57.353 55.803 -0.288 0.000 0.859 73 Q CB -2.001 26.727 28.738 -0.016 0.000 0.920 73 Q HN 1.088 nan 8.270 nan 0.000 0.415 74 A N 1.144 124.007 122.820 0.073 0.000 1.903 74 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 74 A C 2.298 179.940 177.584 0.098 0.000 1.191 74 A CA 2.122 54.302 52.037 0.238 0.000 0.638 74 A CB -0.766 18.334 19.000 0.168 0.000 0.823 74 A HN 0.539 nan 8.150 nan 0.000 0.451 75 L N -1.325 119.868 121.223 -0.050 0.000 2.341 75 L HA -0.081 4.258 4.340 -0.001 0.000 0.214 75 L C 2.336 179.086 176.870 -0.199 0.000 1.115 75 L CA 0.981 55.761 54.840 -0.100 0.000 0.820 75 L CB -0.547 41.405 42.059 -0.178 0.000 0.944 75 L HN 0.405 nan 8.230 nan 0.000 0.452 76 K N 0.560 120.788 120.400 -0.288 0.000 2.057 76 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 76 K C 2.028 178.458 176.600 -0.284 0.000 1.050 76 K CA 1.375 57.459 56.287 -0.338 0.000 0.935 76 K CB -0.263 31.970 32.500 -0.445 0.000 0.715 76 K HN 0.203 nan 8.250 nan 0.000 0.439 77 F N 0.959 120.901 119.950 -0.014 0.000 2.293 77 F HA -0.125 4.401 4.527 -0.001 0.000 0.300 77 F C 2.209 178.037 175.800 0.047 0.000 1.086 77 F CA 0.381 58.393 58.000 0.021 0.000 1.375 77 F CB -0.389 38.634 39.000 0.037 0.000 1.045 77 F HN -0.247 nan 8.300 nan 0.000 0.516 78 V N 0.056 120.015 119.914 0.075 0.000 3.041 78 V HA -0.133 3.986 4.120 -0.001 0.000 0.260 78 V C 2.343 178.143 176.094 -0.491 0.000 1.105 78 V CA 1.053 63.177 62.300 -0.293 0.000 1.125 78 V CB -0.596 31.074 31.823 -0.255 0.000 0.730 78 V HN 0.261 nan 8.190 nan 0.000 0.479 79 R N 1.266 121.633 120.500 -0.222 0.000 2.115 79 R HA -0.165 4.175 4.340 -0.001 0.000 0.230 79 R C 1.900 178.126 176.300 -0.124 0.000 1.111 79 R CA 1.761 57.729 56.100 -0.221 0.000 0.976 79 R CB -0.272 29.922 30.300 -0.176 0.000 0.870 79 R HN 0.720 nan 8.270 nan 0.000 0.445 80 D N 0.007 120.448 120.400 0.069 0.000 2.309 80 D HA -0.188 4.451 4.640 -0.001 0.000 0.212 80 D C 1.308 177.904 176.300 0.492 0.000 0.968 80 D CA 1.002 55.176 54.000 0.290 0.000 0.882 80 D CB -0.128 40.884 40.800 0.354 0.000 0.918 80 D HN 0.524 nan 8.370 nan 0.000 0.503 81 F N -1.086 119.021 119.950 0.262 0.000 2.747 81 F HA 0.630 5.157 4.527 -0.001 0.000 0.305 81 F C 2.155 178.074 175.800 0.199 0.000 1.065 81 F CA -0.221 57.914 58.000 0.226 0.000 1.230 81 F CB -0.124 38.923 39.000 0.079 0.000 1.027 81 F HN -0.028 nan 8.300 nan 0.000 0.607 82 A N 0.877 123.481 122.820 -0.359 0.000 2.030 82 A HA 0.558 4.878 4.320 -0.001 0.000 0.215 82 A C 1.990 179.227 177.584 -0.578 0.000 1.164 82 A CA 1.105 52.978 52.037 -0.272 0.000 0.697 82 A CB -1.204 17.582 19.000 -0.356 0.000 0.827 82 A HN 0.969 nan 8.150 nan 0.000 0.457 83 G N 0.762 109.042 108.800 -0.867 0.000 2.523 83 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.271 83 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.271 83 G C 0.024 174.518 174.900 -0.677 0.000 1.146 83 G CA 0.562 44.803 45.100 -1.432 0.000 0.961 83 G HN 1.009 nan 8.290 nan 0.000 0.549 84 D N 1.608 121.698 120.400 -0.517 0.000 2.894 84 D HA 0.502 5.142 4.640 -0.001 0.000 0.273 84 D C 0.944 177.260 176.300 0.027 0.000 1.328 84 D CA 0.767 54.702 54.000 -0.108 0.000 0.845 84 D CB -0.192 40.635 40.800 0.046 0.000 1.072 84 D HN 0.888 nan 8.370 nan 0.000 0.484 85 G N 0.075 108.866 108.800 -0.016 0.000 2.606 85 G HA2 0.255 4.215 3.960 -0.001 0.000 0.252 85 G HA3 0.255 4.215 3.960 -0.001 0.000 0.252 85 G C 1.206 176.185 174.900 0.132 0.000 1.206 85 G CA -0.735 44.440 45.100 0.126 0.000 0.861 85 G HN 0.251 nan 8.290 nan 0.000 0.561 86 L N -0.234 121.108 121.223 0.197 0.000 2.085 86 L HA -0.241 4.098 4.340 -0.001 0.000 0.218 86 L C 2.464 179.453 176.870 0.197 0.000 1.080 86 L CA 1.714 56.718 54.840 0.274 0.000 0.776 86 L CB -0.384 41.820 42.059 0.240 0.000 0.891 86 L HN 0.602 nan 8.230 nan 0.000 0.437 87 F N 0.455 120.361 119.950 -0.072 0.000 2.234 87 F HA -0.121 4.405 4.527 -0.001 0.000 0.296 87 F C 2.335 178.016 175.800 -0.198 0.000 1.089 87 F CA 1.501 59.412 58.000 -0.150 0.000 1.343 87 F CB 0.042 38.920 39.000 -0.203 0.000 1.040 87 F HN 0.045 nan 8.300 nan 0.000 0.498 88 T N -1.811 112.711 114.554 -0.052 0.000 3.176 88 T HA 0.256 4.606 4.350 -0.001 0.000 0.263 88 T C 0.460 174.979 174.700 -0.301 0.000 1.021 88 T CA 0.092 62.054 62.100 -0.231 0.000 0.905 88 T CB -0.813 67.949 68.868 -0.177 0.000 1.057 88 T HN 0.160 nan 8.240 nan 0.000 0.558 89 S N 0.244 115.825 115.700 -0.198 0.000 2.610 89 S HA 0.579 5.049 4.470 -0.001 0.000 0.273 89 S C -0.551 173.860 174.600 -0.316 0.000 1.274 89 S CA -1.118 56.990 58.200 -0.153 0.000 1.023 89 S CB 0.453 63.710 63.200 0.096 0.000 0.962 89 S HN 0.498 nan 8.310 nan 0.000 0.523 90 W N 0.948 122.097 121.300 -0.252 0.000 2.218 90 W HA 0.322 4.981 4.660 -0.001 0.000 0.326 90 W C 1.718 177.989 176.519 -0.413 0.000 1.276 90 W CA -0.443 56.647 57.345 -0.426 0.000 1.210 90 W CB -0.051 28.971 29.460 -0.731 0.000 1.143 90 W HN 0.750 nan 8.180 nan 0.000 0.563 91 T N 0.799 115.230 114.554 -0.204 0.000 2.685 91 T HA -0.332 4.018 4.350 -0.001 0.000 0.268 91 T C 1.266 176.020 174.700 0.090 0.000 1.034 91 T CA 2.331 64.267 62.100 -0.274 0.000 1.149 91 T CB -0.481 68.228 68.868 -0.265 0.000 0.860 91 T HN 0.601 nan 8.240 nan 0.000 0.449 92 H N 0.544 119.723 119.070 0.182 0.000 2.551 92 H HA 0.382 4.937 4.556 -0.001 0.000 0.266 92 H C 0.566 175.994 175.328 0.166 0.000 0.977 92 H CA -0.108 56.035 56.048 0.158 0.000 1.163 92 H CB -0.467 29.347 29.762 0.087 0.000 1.381 92 H HN 0.332 nan 8.280 nan 0.000 0.581 93 E N 1.182 121.439 120.200 0.096 0.000 2.324 93 E HA 0.111 4.460 4.350 -0.001 0.000 0.271 93 E C 1.408 178.133 176.600 0.207 0.000 1.028 93 E CA 0.276 56.775 56.400 0.165 0.000 0.890 93 E CB 0.952 30.750 29.700 0.163 0.000 1.004 93 E HN 0.616 nan 8.360 nan 0.000 0.431 94 K N 3.721 124.221 120.400 0.166 0.000 2.077 94 K HA -0.293 4.026 4.320 -0.001 0.000 0.213 94 K C 1.449 178.129 176.600 0.133 0.000 1.051 94 K CA 2.218 58.589 56.287 0.140 0.000 0.929 94 K CB -0.867 31.698 32.500 0.107 0.000 0.715 94 K HN 0.411 nan 8.250 nan 0.000 0.451 95 N N -1.306 117.479 118.700 0.141 0.000 2.364 95 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 95 N C 1.531 177.109 175.510 0.114 0.000 1.022 95 N CA 1.349 54.474 53.050 0.124 0.000 0.883 95 N CB -0.308 38.266 38.487 0.145 0.000 0.965 95 N HN 0.773 nan 8.380 nan 0.000 0.438 96 W N 2.216 123.559 121.300 0.072 0.000 2.381 96 W HA -0.113 4.546 4.660 -0.001 0.000 0.321 96 W C 2.368 178.946 176.519 0.098 0.000 1.196 96 W CA 1.435 58.815 57.345 0.059 0.000 1.304 96 W CB -0.465 28.998 29.460 0.006 0.000 1.166 96 W HN -0.165 nan 8.180 nan 0.000 0.473 97 K N 1.076 121.320 120.400 -0.260 0.000 2.097 97 K HA -0.205 4.114 4.320 -0.001 0.000 0.206 97 K C 2.106 178.525 176.600 -0.301 0.000 1.049 97 K CA 2.076 58.081 56.287 -0.470 0.000 0.933 97 K CB -0.534 31.993 32.500 0.046 0.000 0.717 97 K HN 0.207 nan 8.250 nan 0.000 0.442 98 K N -0.524 119.790 120.400 -0.143 0.000 1.991 98 K HA -0.041 4.279 4.320 -0.001 0.000 0.207 98 K C 1.972 178.517 176.600 -0.092 0.000 1.045 98 K CA 1.274 57.517 56.287 -0.073 0.000 0.937 98 K CB -0.376 32.123 32.500 -0.003 0.000 0.720 98 K HN 0.120 nan 8.250 nan 0.000 0.438 99 A N 0.830 123.597 122.820 -0.089 0.000 1.908 99 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 99 A C 1.966 179.499 177.584 -0.086 0.000 1.181 99 A CA 2.136 54.147 52.037 -0.043 0.000 0.627 99 A CB -1.133 17.892 19.000 0.041 0.000 0.818 99 A HN 0.672 nan 8.150 nan 0.000 0.445 100 H N 0.869 119.684 119.070 -0.425 0.000 2.252 100 H HA -0.192 4.364 4.556 -0.001 0.000 0.292 100 H C 2.041 177.260 175.328 -0.180 0.000 1.082 100 H CA 2.528 58.334 56.048 -0.405 0.000 1.229 100 H CB -0.246 28.972 29.762 -0.907 0.000 1.353 100 H HN 0.456 nan 8.280 nan 0.000 0.488 101 N N 0.368 118.919 118.700 -0.249 0.000 2.036 101 N HA -0.161 4.578 4.740 -0.001 0.000 0.195 101 N C 2.286 177.730 175.510 -0.111 0.000 1.037 101 N CA 1.722 54.661 53.050 -0.185 0.000 0.855 101 N CB -0.532 37.899 38.487 -0.093 0.000 1.033 101 N HN 0.463 nan 8.380 nan 0.000 0.423 102 I N 0.449 120.981 120.570 -0.063 0.000 2.530 102 I HA -0.199 3.970 4.170 -0.001 0.000 0.257 102 I C 1.497 177.608 176.117 -0.010 0.000 1.179 102 I CA 0.949 62.243 61.300 -0.010 0.000 1.440 102 I CB 0.003 38.012 38.000 0.014 0.000 1.087 102 I HN 0.086 nan 8.210 nan 0.000 0.440 103 L N -1.652 119.554 121.223 -0.029 0.000 2.749 103 L HA 0.058 4.397 4.340 -0.001 0.000 0.242 103 L C 1.912 178.809 176.870 0.045 0.000 1.103 103 L CA -0.244 54.597 54.840 0.001 0.000 0.906 103 L CB -0.025 42.108 42.059 0.123 0.000 1.228 103 L HN 0.110 nan 8.230 nan 0.000 0.517 104 L N 2.220 123.424 121.223 -0.031 0.000 1.951 104 L HA -0.140 4.199 4.340 -0.001 0.000 0.222 104 L C -0.526 176.356 176.870 0.020 0.000 1.078 104 L CA 2.539 57.369 54.840 -0.017 0.000 0.778 104 L CB -1.627 40.286 42.059 -0.243 0.000 0.893 104 L HN 0.051 nan 8.230 nan 0.000 0.436 105 P HA -0.127 nan 4.420 nan 0.000 0.221 105 P C 1.576 178.765 177.300 -0.186 0.000 1.141 105 P CA 1.533 64.577 63.100 -0.094 0.000 0.794 105 P CB -0.160 31.483 31.700 -0.095 0.000 0.764 106 S N -1.928 113.570 115.700 -0.338 0.000 2.584 106 S HA -0.047 4.422 4.470 -0.001 0.000 0.240 106 S C 0.309 174.588 174.600 -0.535 0.000 0.975 106 S CA 0.825 58.714 58.200 -0.518 0.000 0.949 106 S CB -0.789 61.988 63.200 -0.706 0.000 0.761 106 S HN 0.168 nan 8.310 nan 0.000 0.536 107 F N 1.274 121.276 119.950 0.087 0.000 2.646 107 F HA 0.469 4.995 4.527 -0.001 0.000 0.364 107 F C 0.298 176.167 175.800 0.116 0.000 1.137 107 F CA -0.444 57.667 58.000 0.185 0.000 1.085 107 F CB 1.272 40.378 39.000 0.175 0.000 1.331 107 F HN 0.036 nan 8.300 nan 0.000 0.472 108 S N 0.270 116.114 115.700 0.240 0.000 2.655 108 S HA 0.605 5.074 4.470 -0.001 0.000 0.263 108 S C -0.677 173.996 174.600 0.122 0.000 1.091 108 S CA -0.864 57.437 58.200 0.168 0.000 0.865 108 S CB 0.573 63.832 63.200 0.098 0.000 1.146 108 S HN 0.795 nan 8.310 nan 0.000 0.482 109 Q N -0.749 119.123 119.800 0.120 0.000 2.326 109 Q HA 0.442 4.782 4.340 -0.001 0.000 0.314 109 Q C 1.286 177.242 176.000 -0.073 0.000 1.091 109 Q CA 2.573 58.419 55.803 0.071 0.000 0.974 109 Q CB -1.745 27.052 28.738 0.098 0.000 1.220 109 Q HN 2.648 nan 8.270 nan 0.000 0.398 110 Q N -1.288 118.378 119.800 -0.223 0.000 7.021 110 Q HA -0.112 4.228 4.340 -0.001 0.000 0.333 110 Q C 2.168 177.992 176.000 -0.293 0.000 1.638 110 Q CA 2.606 58.266 55.803 -0.239 0.000 0.482 110 Q CB -2.257 26.393 28.738 -0.146 0.000 0.170 110 Q HN 2.542 nan 8.270 nan 0.000 0.808 111 A N -0.480 122.164 122.820 -0.292 0.000 1.902 111 A HA 0.248 4.568 4.320 -0.001 0.000 0.217 111 A C 2.262 179.400 177.584 -0.743 0.000 1.181 111 A CA 2.956 54.681 52.037 -0.520 0.000 0.623 111 A CB -0.289 18.479 19.000 -0.387 0.000 0.818 111 A HN 1.281 nan 8.150 nan 0.000 0.443 112 M N -0.576 118.843 119.600 -0.303 0.000 2.562 112 M HA 0.047 4.526 4.480 -0.001 0.000 0.257 112 M C 1.637 177.841 176.300 -0.160 0.000 1.099 112 M CA 1.203 56.474 55.300 -0.048 0.000 1.099 112 M CB -0.200 32.492 32.600 0.153 0.000 1.427 112 M HN 0.353 nan 8.290 nan 0.000 0.489 113 K N -1.584 118.542 120.400 -0.457 0.000 2.098 113 K HA 0.135 4.455 4.320 -0.001 0.000 0.203 113 K C 1.719 178.165 176.600 -0.256 0.000 1.051 113 K CA 1.096 57.004 56.287 -0.632 0.000 0.957 113 K CB -0.319 31.760 32.500 -0.702 0.000 0.738 113 K HN 0.399 nan 8.250 nan 0.000 0.447 114 G N -0.378 108.250 108.800 -0.286 0.000 2.848 114 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.208 114 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.208 114 G C 0.667 175.532 174.900 -0.058 0.000 1.152 114 G CA 0.226 45.215 45.100 -0.186 0.000 0.789 114 G HN 0.173 nan 8.290 nan 0.000 0.531 115 Y N -1.110 119.209 120.300 0.031 0.000 2.509 115 Y HA 0.153 4.702 4.550 -0.001 0.000 0.270 115 Y C 2.283 178.228 175.900 0.075 0.000 1.103 115 Y CA -0.651 57.491 58.100 0.070 0.000 1.278 115 Y CB -0.603 37.903 38.460 0.076 0.000 1.087 115 Y HN 0.381 nan 8.280 nan 0.000 0.542 116 H N 0.112 119.278 119.070 0.159 0.000 2.290 116 H HA -0.174 4.382 4.556 -0.001 0.000 0.298 116 H C 2.067 177.492 175.328 0.162 0.000 1.087 116 H CA 1.728 57.889 56.048 0.189 0.000 1.291 116 H CB 0.088 30.004 29.762 0.257 0.000 1.369 116 H HN 0.285 nan 8.280 nan 0.000 0.492 117 A N 0.791 123.687 122.820 0.127 0.000 1.969 117 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 117 A C 2.666 180.258 177.584 0.012 0.000 1.169 117 A CA 1.337 53.408 52.037 0.056 0.000 0.635 117 A CB -0.593 18.474 19.000 0.112 0.000 0.810 117 A HN 0.460 nan 8.150 nan 0.000 0.445 118 M N -1.158 118.476 119.600 0.058 0.000 2.229 118 M HA -0.073 4.406 4.480 -0.001 0.000 0.264 118 M C 2.246 178.571 176.300 0.040 0.000 1.063 118 M CA 1.238 56.577 55.300 0.066 0.000 1.114 118 M CB -0.363 32.309 32.600 0.119 0.000 1.387 118 M HN 0.418 nan 8.290 nan 0.000 0.420 119 M N -0.660 118.938 119.600 -0.004 0.000 2.132 119 M HA -0.150 4.330 4.480 -0.001 0.000 0.263 119 M C 2.131 178.389 176.300 -0.069 0.000 1.065 119 M CA 1.226 56.508 55.300 -0.030 0.000 1.122 119 M CB -0.438 32.127 32.600 -0.058 0.000 1.365 119 M HN 0.106 nan 8.290 nan 0.000 0.411 120 V N 0.674 120.493 119.914 -0.159 0.000 2.490 120 V HA -0.266 3.854 4.120 -0.001 0.000 0.250 120 V C 2.115 178.174 176.094 -0.058 0.000 1.061 120 V CA 1.908 64.131 62.300 -0.128 0.000 1.064 120 V CB -0.820 30.907 31.823 -0.160 0.000 0.670 120 V HN 0.484 nan 8.190 nan 0.000 0.461 121 D N 0.587 120.969 120.400 -0.029 0.000 2.084 121 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 121 D C 2.049 178.348 176.300 -0.002 0.000 0.990 121 D CA 1.574 55.572 54.000 -0.004 0.000 0.826 121 D CB -0.057 40.756 40.800 0.022 0.000 0.971 121 D HN 0.303 nan 8.370 nan 0.000 0.453 122 I N 1.369 121.959 120.570 0.033 0.000 2.226 122 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 122 I C 2.704 178.797 176.117 -0.041 0.000 1.100 122 I CA 0.957 62.297 61.300 0.066 0.000 1.374 122 I CB -1.771 36.325 38.000 0.160 0.000 1.057 122 I HN -0.016 nan 8.210 nan 0.000 0.413 123 A N 1.306 124.095 122.820 -0.051 0.000 1.865 123 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 123 A C 2.547 180.028 177.584 -0.171 0.000 1.191 123 A CA 2.383 54.358 52.037 -0.103 0.000 0.623 123 A CB -1.133 17.831 19.000 -0.060 0.000 0.826 123 A HN 0.251 nan 8.150 nan 0.000 0.444 124 V N -0.001 119.832 119.914 -0.135 0.000 2.392 124 V HA -0.358 3.762 4.120 -0.001 0.000 0.249 124 V C 2.624 178.574 176.094 -0.240 0.000 1.059 124 V CA 2.296 64.499 62.300 -0.162 0.000 1.051 124 V CB -1.100 30.660 31.823 -0.104 0.000 0.658 124 V HN 0.623 nan 8.190 nan 0.000 0.455 125 Q N -0.746 118.894 119.800 -0.267 0.000 2.096 125 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 125 Q C 2.318 177.838 176.000 -0.800 0.000 0.982 125 Q CA 2.008 57.556 55.803 -0.424 0.000 0.850 125 Q CB -0.352 28.186 28.738 -0.334 0.000 0.901 125 Q HN 0.581 nan 8.270 nan 0.000 0.422 126 L N 0.196 120.877 121.223 -0.903 0.000 1.970 126 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 126 L C 2.206 178.583 176.870 -0.822 0.000 1.071 126 L CA 1.577 55.808 54.840 -1.015 0.000 0.751 126 L CB -0.644 40.988 42.059 -0.711 0.000 0.889 126 L HN -0.009 nan 8.230 nan 0.000 0.432 127 V N -0.377 119.247 119.914 -0.483 0.000 2.282 127 V HA -0.397 3.722 4.120 -0.001 0.000 0.249 127 V C 2.603 178.655 176.094 -0.071 0.000 1.057 127 V CA 2.302 64.508 62.300 -0.157 0.000 1.032 127 V CB -0.811 30.931 31.823 -0.134 0.000 0.645 127 V HN 0.588 nan 8.190 nan 0.000 0.447 128 Q N -0.426 119.255 119.800 -0.198 0.000 2.096 128 Q HA -0.284 4.056 4.340 -0.001 0.000 0.204 128 Q C 2.403 178.346 176.000 -0.096 0.000 0.982 128 Q CA 2.063 57.786 55.803 -0.134 0.000 0.850 128 Q CB -0.251 28.388 28.738 -0.164 0.000 0.901 128 Q HN 0.631 nan 8.270 nan 0.000 0.422 129 K N -0.151 120.126 120.400 -0.205 0.000 2.026 129 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 129 K C 1.578 178.256 176.600 0.130 0.000 1.048 129 K CA 1.467 57.702 56.287 -0.086 0.000 0.929 129 K CB -0.028 32.385 32.500 -0.145 0.000 0.713 129 K HN 0.236 nan 8.250 nan 0.000 0.439 130 W N 1.777 123.020 121.300 -0.096 0.000 2.436 130 W HA -0.022 4.637 4.660 -0.001 0.000 0.284 130 W C 1.837 178.398 176.519 0.069 0.000 1.225 130 W CA 0.265 57.524 57.345 -0.142 0.000 1.271 130 W CB -0.590 28.553 29.460 -0.529 0.000 1.114 130 W HN 0.195 nan 8.180 nan 0.000 0.559 131 E N 0.208 120.653 120.200 0.408 0.000 2.204 131 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 131 E C 1.781 178.465 176.600 0.141 0.000 0.989 131 E CA 0.975 57.553 56.400 0.296 0.000 0.824 131 E CB -0.211 29.563 29.700 0.123 0.000 0.756 131 E HN 0.378 nan 8.360 nan 0.000 0.477 132 R N 0.013 120.572 120.500 0.099 0.000 2.334 132 R HA 0.213 4.553 4.340 -0.001 0.000 0.216 132 R C 0.612 176.929 176.300 0.029 0.000 0.905 132 R CA -0.191 55.934 56.100 0.041 0.000 1.064 132 R CB 0.281 30.588 30.300 0.012 0.000 1.046 132 R HN 0.022 nan 8.270 nan 0.000 0.508 133 L N 2.120 123.366 121.223 0.038 0.000 2.456 133 L HA 0.036 4.376 4.340 -0.001 0.000 0.272 133 L C 0.468 177.327 176.870 -0.019 0.000 1.189 133 L CA -0.046 54.787 54.840 -0.012 0.000 0.846 133 L CB 0.181 42.205 42.059 -0.059 0.000 1.111 133 L HN 0.167 nan 8.230 nan 0.000 0.475 134 N N 1.389 120.069 118.700 -0.033 0.000 2.347 134 N HA 0.112 4.852 4.740 -0.001 0.000 0.253 134 N C 0.878 176.364 175.510 -0.040 0.000 1.274 134 N CA 0.199 53.232 53.050 -0.028 0.000 0.941 134 N CB 0.819 39.291 38.487 -0.024 0.000 1.200 134 N HN 0.723 nan 8.380 nan 0.000 0.514 135 A N 0.590 123.392 122.820 -0.031 0.000 1.917 135 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 135 A C 1.944 179.502 177.584 -0.043 0.000 1.182 135 A CA 2.621 54.636 52.037 -0.036 0.000 0.633 135 A CB -1.530 17.457 19.000 -0.023 0.000 0.819 135 A HN 0.855 nan 8.150 nan 0.000 0.448 136 D N -0.110 120.271 120.400 -0.032 0.000 2.309 136 D HA 0.042 4.681 4.640 -0.001 0.000 0.212 136 D C 0.965 177.252 176.300 -0.023 0.000 0.968 136 D CA 1.199 55.188 54.000 -0.020 0.000 0.882 136 D CB -0.329 40.466 40.800 -0.008 0.000 0.918 136 D HN 0.794 nan 8.370 nan 0.000 0.503 137 E N -0.133 120.027 120.200 -0.067 0.000 2.250 137 E HA 0.493 4.842 4.350 -0.001 0.000 0.265 137 E C 0.048 176.543 176.600 -0.175 0.000 1.033 137 E CA -0.668 55.658 56.400 -0.124 0.000 0.888 137 E CB 1.231 30.836 29.700 -0.158 0.000 1.151 137 E HN 0.759 nan 8.360 nan 0.000 0.412 138 H N -0.510 118.431 119.070 -0.214 0.000 2.864 138 H HA 0.546 5.102 4.556 -0.001 0.000 0.354 138 H C -0.789 174.361 175.328 -0.296 0.000 1.208 138 H CA -1.096 54.757 56.048 -0.325 0.000 1.191 138 H CB 0.695 30.275 29.762 -0.303 0.000 1.889 138 H HN 0.301 nan 8.280 nan 0.000 0.574 139 I N 1.080 121.461 120.570 -0.314 0.000 2.377 139 I HA 0.121 4.290 4.170 -0.001 0.000 0.293 139 I C -0.007 175.996 176.117 -0.190 0.000 0.987 139 I CA -0.509 60.553 61.300 -0.395 0.000 1.185 139 I CB 1.654 39.169 38.000 -0.808 0.000 1.341 139 I HN 0.441 nan 8.210 nan 0.000 0.455 140 E N 5.307 125.443 120.200 -0.108 0.000 1.996 140 E HA 0.129 4.479 4.350 -0.001 0.000 0.280 140 E C 0.594 177.141 176.600 -0.088 0.000 1.092 140 E CA -0.268 56.090 56.400 -0.071 0.000 0.862 140 E CB 1.351 31.044 29.700 -0.012 0.000 1.066 140 E HN 0.457 nan 8.360 nan 0.000 0.396 141 V N 5.233 125.016 119.914 -0.218 0.000 2.244 141 V HA -0.173 3.946 4.120 -0.001 0.000 0.244 141 V C -0.921 175.167 176.094 -0.010 0.000 1.042 141 V CA 1.586 63.781 62.300 -0.175 0.000 1.006 141 V CB -1.153 30.384 31.823 -0.477 0.000 0.641 141 V HN 0.555 nan 8.190 nan 0.000 0.446 142 P HA -0.152 nan 4.420 nan 0.000 0.216 142 P C 1.411 178.721 177.300 0.017 0.000 1.150 142 P CA 1.401 64.496 63.100 -0.007 0.000 0.843 142 P CB 0.021 31.689 31.700 -0.054 0.000 0.787 143 E N -0.444 119.761 120.200 0.008 0.000 2.077 143 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 143 E C 1.787 178.401 176.600 0.023 0.000 0.989 143 E CA 1.261 57.666 56.400 0.007 0.000 0.800 143 E CB -0.860 28.839 29.700 -0.001 0.000 0.746 143 E HN 0.228 nan 8.360 nan 0.000 0.452 144 D N -0.762 119.701 120.400 0.104 0.000 2.183 144 D HA -0.067 4.573 4.640 -0.001 0.000 0.203 144 D C 1.608 178.028 176.300 0.201 0.000 0.969 144 D CA 0.693 54.822 54.000 0.215 0.000 0.842 144 D CB 0.025 41.111 40.800 0.477 0.000 0.957 144 D HN 0.108 nan 8.370 nan 0.000 0.484 145 M N 0.031 119.732 119.600 0.168 0.000 2.229 145 M HA -0.042 4.438 4.480 -0.001 0.000 0.264 145 M C 1.952 178.325 176.300 0.122 0.000 1.063 145 M CA 1.021 56.412 55.300 0.153 0.000 1.114 145 M CB -1.104 31.579 32.600 0.139 0.000 1.387 145 M HN -0.101 nan 8.290 nan 0.000 0.420 146 T N -0.055 114.548 114.554 0.081 0.000 2.942 146 T HA 0.006 4.356 4.350 -0.001 0.000 0.265 146 T C 1.999 176.686 174.700 -0.021 0.000 1.062 146 T CA 0.720 62.875 62.100 0.092 0.000 1.139 146 T CB 0.030 68.948 68.868 0.083 0.000 0.883 146 T HN 0.354 nan 8.240 nan 0.000 0.468 147 R N 0.504 120.915 120.500 -0.147 0.000 2.081 147 R HA 0.026 4.365 4.340 -0.001 0.000 0.235 147 R C 2.408 178.557 176.300 -0.252 0.000 1.131 147 R CA 1.040 56.892 56.100 -0.414 0.000 0.960 147 R CB -0.521 29.163 30.300 -1.026 0.000 0.856 147 R HN 0.302 nan 8.270 nan 0.000 0.436 148 L N 0.737 121.984 121.223 0.040 0.000 2.072 148 L HA -0.135 4.205 4.340 -0.001 0.000 0.205 148 L C 2.370 179.361 176.870 0.202 0.000 1.079 148 L CA 1.962 56.964 54.840 0.269 0.000 0.752 148 L CB -0.306 41.931 42.059 0.298 0.000 0.906 148 L HN 0.242 nan 8.230 nan 0.000 0.436 149 T N -2.805 111.855 114.554 0.177 0.000 2.978 149 T HA -0.098 4.251 4.350 -0.001 0.000 0.262 149 T C 1.814 176.637 174.700 0.204 0.000 1.063 149 T CA 0.869 63.106 62.100 0.229 0.000 1.140 149 T CB -0.528 68.491 68.868 0.252 0.000 0.886 149 T HN 0.274 nan 8.240 nan 0.000 0.470 150 L N 1.936 123.198 121.223 0.065 0.000 2.017 150 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 150 L C 1.820 178.731 176.870 0.068 0.000 1.073 150 L CA 2.021 56.767 54.840 -0.156 0.000 0.745 150 L CB -0.741 41.019 42.059 -0.499 0.000 0.894 150 L HN 0.053 nan 8.230 nan 0.000 0.432 151 D N -1.055 119.443 120.400 0.163 0.000 2.144 151 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 151 D C 2.111 178.588 176.300 0.296 0.000 0.984 151 D CA 1.752 55.944 54.000 0.319 0.000 0.834 151 D CB -0.340 40.625 40.800 0.275 0.000 0.955 151 D HN 0.376 nan 8.370 nan 0.000 0.465 152 T N 0.569 115.283 114.554 0.267 0.000 2.746 152 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 152 T C 1.903 176.813 174.700 0.349 0.000 1.039 152 T CA 0.596 62.869 62.100 0.289 0.000 1.142 152 T CB -0.206 68.841 68.868 0.298 0.000 0.866 152 T HN 0.085 nan 8.240 nan 0.000 0.444 153 I N 1.464 122.221 120.570 0.313 0.000 2.546 153 I HA 0.129 4.298 4.170 -0.001 0.000 0.255 153 I C 2.335 178.578 176.117 0.211 0.000 1.163 153 I CA 0.723 62.137 61.300 0.190 0.000 1.457 153 I CB -0.723 37.340 38.000 0.105 0.000 1.092 153 I HN 0.219 nan 8.210 nan 0.000 0.434 154 G N 0.207 109.215 108.800 0.347 0.000 2.403 154 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 154 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 154 G C 1.526 176.558 174.900 0.221 0.000 1.154 154 G CA 0.770 46.099 45.100 0.382 0.000 0.784 154 G HN 0.380 nan 8.290 nan 0.000 0.538 155 L N 0.494 121.826 121.223 0.182 0.000 2.068 155 L HA 0.122 4.462 4.340 -0.001 0.000 0.204 155 L C 2.727 179.679 176.870 0.136 0.000 1.076 155 L CA 1.354 56.266 54.840 0.119 0.000 0.753 155 L CB -0.735 41.390 42.059 0.110 0.000 0.910 155 L HN 0.246 nan 8.230 nan 0.000 0.439 156 C N -0.619 118.781 119.300 0.167 0.000 2.475 156 C HA 0.118 4.577 4.460 -0.001 0.000 0.279 156 C C 2.532 177.550 174.990 0.047 0.000 1.322 156 C CA 0.577 59.681 59.018 0.142 0.000 1.734 156 C CB -1.520 26.316 27.740 0.161 0.000 2.005 156 C HN 0.713 nan 8.230 nan 0.000 0.495 157 G N -2.288 106.520 108.800 0.014 0.000 2.796 157 G HA2 0.087 4.046 3.960 -0.001 0.000 0.210 157 G HA3 0.087 4.046 3.960 -0.001 0.000 0.210 157 G C 0.887 175.873 174.900 0.143 0.000 1.146 157 G CA 0.432 45.517 45.100 -0.024 0.000 0.779 157 G HN 0.468 nan 8.290 nan 0.000 0.535 158 F N 0.009 119.938 119.950 -0.034 0.000 2.974 158 F HA 0.333 4.859 4.527 -0.001 0.000 0.357 158 F C 0.735 176.525 175.800 -0.018 0.000 1.114 158 F CA -1.082 56.891 58.000 -0.045 0.000 1.099 158 F CB -0.507 38.449 39.000 -0.074 0.000 1.205 158 F HN 0.162 nan 8.300 nan 0.000 0.535 159 N N 1.217 119.923 118.700 0.009 0.000 2.666 159 N HA -0.334 4.406 4.740 -0.001 0.000 0.249 159 N C -0.795 174.631 175.510 -0.139 0.000 1.063 159 N CA 0.413 53.427 53.050 -0.061 0.000 0.750 159 N CB -0.716 37.723 38.487 -0.080 0.000 0.992 159 N HN 0.441 nan 8.380 nan 0.000 0.542 160 Y N 0.486 120.612 120.300 -0.289 0.000 2.335 160 Y HA 0.384 4.934 4.550 -0.001 0.000 0.338 160 Y C -0.098 175.565 175.900 -0.395 0.000 0.977 160 Y CA -0.909 56.937 58.100 -0.423 0.000 1.114 160 Y CB 0.807 38.913 38.460 -0.589 0.000 1.182 160 Y HN -0.071 nan 8.280 nan 0.000 0.463 161 R N 6.456 126.489 120.500 -0.778 0.000 2.235 161 R HA 0.140 4.480 4.340 -0.001 0.000 0.338 161 R C 0.105 176.070 176.300 -0.558 0.000 1.087 161 R CA -0.190 55.615 56.100 -0.492 0.000 0.948 161 R CB 0.095 30.221 30.300 -0.289 0.000 1.099 161 R HN 0.759 nan 8.270 nan 0.000 0.483 162 F N 1.219 121.119 119.950 -0.083 0.000 2.307 162 F HA -0.191 4.336 4.527 -0.001 0.000 0.301 162 F C 0.899 176.753 175.800 0.089 0.000 1.076 162 F CA 0.562 58.594 58.000 0.053 0.000 1.383 162 F CB -0.211 38.831 39.000 0.069 0.000 1.055 162 F HN 0.519 nan 8.300 nan 0.000 0.526 163 N N 0.363 119.188 118.700 0.208 0.000 2.686 163 N HA -0.204 4.535 4.740 -0.001 0.000 0.261 163 N C 1.015 176.723 175.510 0.330 0.000 1.001 163 N CA 0.827 54.043 53.050 0.276 0.000 0.764 163 N CB -1.093 37.433 38.487 0.065 0.000 0.898 163 N HN 0.188 nan 8.380 nan 0.000 0.544 164 S N -0.925 114.899 115.700 0.207 0.000 2.428 164 S HA 0.024 4.494 4.470 -0.001 0.000 0.230 164 S C 1.106 175.616 174.600 -0.150 0.000 1.014 164 S CA 0.482 58.665 58.200 -0.029 0.000 0.957 164 S CB -0.009 63.048 63.200 -0.239 0.000 0.784 164 S HN 0.448 nan 8.310 nan 0.000 0.499 165 F N 0.134 120.143 119.950 0.098 0.000 2.725 165 F HA 0.229 4.755 4.527 -0.001 0.000 0.303 165 F C 0.434 176.073 175.800 -0.270 0.000 1.167 165 F CA 0.100 58.049 58.000 -0.086 0.000 1.403 165 F CB -0.340 38.560 39.000 -0.166 0.000 1.077 165 F HN 0.201 nan 8.300 nan 0.000 0.537 166 Y N -0.630 119.750 120.300 0.134 0.000 2.675 166 Y HA 0.355 4.904 4.550 -0.001 0.000 0.248 166 Y C 0.190 176.124 175.900 0.055 0.000 1.161 166 Y CA -0.586 57.569 58.100 0.091 0.000 1.203 166 Y CB 0.379 38.886 38.460 0.078 0.000 1.262 166 Y HN -0.191 nan 8.280 nan 0.000 0.544 167 R N -0.904 119.680 120.500 0.141 0.000 2.668 167 R HA 0.303 4.643 4.340 -0.001 0.000 0.272 167 R C -0.596 175.730 176.300 0.042 0.000 1.019 167 R CA -0.691 55.463 56.100 0.089 0.000 0.894 167 R CB 1.390 31.744 30.300 0.089 0.000 1.228 167 R HN -0.127 nan 8.270 nan 0.000 0.460 168 D N 0.870 121.288 120.400 0.031 0.000 2.216 168 D HA -0.034 4.606 4.640 -0.001 0.000 0.208 168 D C -0.139 176.166 176.300 0.008 0.000 0.960 168 D CA 1.306 55.315 54.000 0.014 0.000 0.861 168 D CB 0.424 41.231 40.800 0.011 0.000 0.985 168 D HN 0.313 nan 8.370 nan 0.000 0.493 169 Q N 0.773 120.582 119.800 0.016 0.000 2.245 169 Q HA 0.378 4.718 4.340 -0.001 0.000 0.256 169 Q C -2.407 173.611 176.000 0.028 0.000 0.942 169 Q CA -1.821 53.990 55.803 0.013 0.000 0.896 169 Q CB 1.940 30.684 28.738 0.009 0.000 1.272 169 Q HN -0.015 nan 8.270 nan 0.000 0.442 170 P HA 0.003 nan 4.420 nan 0.000 0.276 170 P C -0.681 176.701 177.300 0.138 0.000 1.252 170 P CA -0.501 62.641 63.100 0.069 0.000 0.802 170 P CB 0.471 32.189 31.700 0.030 0.000 1.035 171 H N 2.158 121.320 119.070 0.154 0.000 3.134 171 H HA -0.079 4.477 4.556 -0.001 0.000 0.326 171 H C -1.342 174.104 175.328 0.197 0.000 1.017 171 H CA -0.259 55.934 56.048 0.242 0.000 1.359 171 H CB 0.010 30.059 29.762 0.479 0.000 1.300 171 H HN 0.216 nan 8.280 nan 0.000 0.596 172 P HA -0.159 nan 4.420 nan 0.000 0.224 172 P C 1.174 178.678 177.300 0.340 0.000 1.142 172 P CA 1.097 64.313 63.100 0.194 0.000 0.778 172 P CB -0.229 31.515 31.700 0.074 0.000 0.764 173 F N -0.070 120.186 119.950 0.511 0.000 2.147 173 F HA -0.047 4.480 4.527 -0.001 0.000 0.291 173 F C 1.997 177.837 175.800 0.067 0.000 1.093 173 F CA 1.054 59.188 58.000 0.224 0.000 1.263 173 F CB -0.460 38.663 39.000 0.206 0.000 1.036 173 F HN -0.289 nan 8.300 nan 0.000 0.481 174 I N 0.334 121.143 120.570 0.399 0.000 2.194 174 I HA -0.361 3.809 4.170 -0.001 0.000 0.246 174 I C 2.184 178.282 176.117 -0.031 0.000 1.093 174 I CA 1.808 63.168 61.300 0.101 0.000 1.355 174 I CB -1.097 36.886 38.000 -0.029 0.000 1.046 174 I HN 0.213 nan 8.210 nan 0.000 0.413 175 T N -0.116 114.435 114.554 -0.005 0.000 2.674 175 T HA -0.169 4.181 4.350 -0.001 0.000 0.265 175 T C 2.172 176.792 174.700 -0.133 0.000 1.039 175 T CA 1.905 63.974 62.100 -0.052 0.000 1.150 175 T CB -0.247 68.609 68.868 -0.020 0.000 0.864 175 T HN 0.281 nan 8.240 nan 0.000 0.427 176 S N 0.818 116.396 115.700 -0.203 0.000 2.345 176 S HA -0.007 4.462 4.470 -0.001 0.000 0.220 176 S C 2.058 176.405 174.600 -0.422 0.000 1.031 176 S CA 1.041 59.054 58.200 -0.312 0.000 0.996 176 S CB -0.434 62.554 63.200 -0.353 0.000 0.882 176 S HN 0.361 nan 8.310 nan 0.000 0.445 177 M N 1.146 120.427 119.600 -0.531 0.000 2.163 177 M HA -0.201 4.278 4.480 -0.001 0.000 0.258 177 M C 2.010 178.163 176.300 -0.245 0.000 1.071 177 M CA 1.882 56.929 55.300 -0.422 0.000 1.093 177 M CB -0.572 31.836 32.600 -0.320 0.000 1.285 177 M HN 0.204 nan 8.290 nan 0.000 0.420 178 V N 0.108 119.929 119.914 -0.155 0.000 2.233 178 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 178 V C 2.433 178.459 176.094 -0.113 0.000 1.050 178 V CA 2.446 64.698 62.300 -0.079 0.000 1.010 178 V CB -1.121 30.676 31.823 -0.043 0.000 0.637 178 V HN 0.550 nan 8.190 nan 0.000 0.444 179 R N 0.322 120.736 120.500 -0.144 0.000 2.127 179 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 179 R C 2.277 178.465 176.300 -0.187 0.000 1.134 179 R CA 1.595 57.618 56.100 -0.129 0.000 0.975 179 R CB -0.454 29.773 30.300 -0.121 0.000 0.865 179 R HN 0.502 nan 8.270 nan 0.000 0.447 180 A N 1.918 124.513 122.820 -0.375 0.000 1.849 180 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 180 A C 2.107 179.323 177.584 -0.613 0.000 1.202 180 A CA 1.704 53.297 52.037 -0.740 0.000 0.629 180 A CB -0.937 17.427 19.000 -1.060 0.000 0.834 180 A HN 0.453 nan 8.150 nan 0.000 0.447 181 L N 0.313 121.363 121.223 -0.287 0.000 1.963 181 L HA -0.271 4.068 4.340 -0.001 0.000 0.220 181 L C 1.918 178.856 176.870 0.113 0.000 1.076 181 L CA 3.253 58.175 54.840 0.136 0.000 0.772 181 L CB -1.222 40.907 42.059 0.118 0.000 0.892 181 L HN 0.426 nan 8.230 nan 0.000 0.435 182 D N -0.519 119.894 120.400 0.022 0.000 2.172 182 D HA -0.231 4.409 4.640 -0.001 0.000 0.196 182 D C 2.144 178.458 176.300 0.024 0.000 0.999 182 D CA 1.860 55.868 54.000 0.015 0.000 0.856 182 D CB -0.038 40.752 40.800 -0.016 0.000 0.934 182 D HN 0.727 nan 8.370 nan 0.000 0.453 183 E N 0.209 120.441 120.200 0.053 0.000 2.028 183 E HA 0.028 4.377 4.350 -0.001 0.000 0.190 183 E C 2.212 178.848 176.600 0.061 0.000 0.984 183 E CA 1.692 58.145 56.400 0.090 0.000 0.800 183 E CB -1.243 28.674 29.700 0.361 0.000 0.758 183 E HN 0.387 nan 8.360 nan 0.000 0.448 184 A N 0.571 123.553 122.820 0.270 0.000 1.859 184 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 184 A C 2.390 180.070 177.584 0.160 0.000 1.198 184 A CA 2.447 54.710 52.037 0.376 0.000 0.629 184 A CB -0.509 19.024 19.000 0.888 0.000 0.830 184 A HN 0.475 nan 8.150 nan 0.000 0.446 185 M N 0.068 119.763 119.600 0.159 0.000 4.111 185 M HA -0.130 4.350 4.480 -0.001 0.000 0.311 185 M C 0.259 176.513 176.300 -0.078 0.000 1.049 185 M CA 1.019 56.355 55.300 0.060 0.000 1.058 185 M CB -2.084 30.552 32.600 0.060 0.000 1.133 185 M HN 0.405 nan 8.290 nan 0.000 0.691 186 N N 2.673 121.333 118.700 -0.067 0.000 2.220 186 N HA -0.183 4.557 4.740 -0.001 0.000 0.294 186 N C 0.072 175.438 175.510 -0.239 0.000 1.243 186 N CA 0.847 53.827 53.050 -0.116 0.000 0.936 186 N CB -0.415 38.023 38.487 -0.081 0.000 1.228 186 N HN 0.438 nan 8.380 nan 0.000 0.527 187 K N -0.719 119.491 120.400 -0.317 0.000 1.999 187 K HA 0.066 4.386 4.320 -0.001 0.000 0.135 187 K C -0.361 175.945 176.600 -0.491 0.000 1.975 187 K CA -0.099 55.845 56.287 -0.571 0.000 0.980 187 K CB -0.025 31.782 32.500 -1.156 0.000 2.013 187 K HN 0.075 nan 8.250 nan 0.000 0.408 188 L N 1.268 122.360 121.223 -0.218 0.000 2.421 188 L HA 0.295 4.634 4.340 -0.001 0.000 0.267 188 L C 1.253 178.123 176.870 -0.000 0.000 1.036 188 L CA -0.207 54.612 54.840 -0.034 0.000 0.829 188 L CB 0.724 42.816 42.059 0.054 0.000 1.437 188 L HN 0.286 nan 8.230 nan 0.000 0.488 189 Q N -1.437 118.396 119.800 0.056 0.000 2.243 189 Q HA -0.295 4.045 4.340 -0.001 0.000 0.208 189 Q C -0.453 175.575 176.000 0.046 0.000 0.722 189 Q CA 1.486 57.327 55.803 0.063 0.000 1.420 189 Q CB -1.442 27.324 28.738 0.046 0.000 1.787 189 Q HN 0.600 nan 8.270 nan 0.000 0.653 190 R N 0.696 121.213 120.500 0.029 0.000 2.234 190 R HA 0.595 4.935 4.340 -0.001 0.000 0.324 190 R C -0.069 176.255 176.300 0.040 0.000 1.054 190 R CA 0.460 56.571 56.100 0.019 0.000 0.912 190 R CB 1.231 31.524 30.300 -0.010 0.000 1.030 190 R HN 0.354 nan 8.270 nan 0.000 0.455 191 A N 2.385 125.227 122.820 0.037 0.000 3.175 191 A HA 0.313 4.632 4.320 -0.001 0.000 0.289 191 A C 0.243 177.844 177.584 0.028 0.000 1.429 191 A CA -0.246 51.816 52.037 0.041 0.000 1.155 191 A CB -0.708 18.317 19.000 0.043 0.000 1.169 191 A HN 0.900 nan 8.150 nan 0.000 0.574 205 F N 2.195 122.109 119.950 -0.060 0.000 2.063 205 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 205 F C 1.950 177.721 175.800 -0.048 0.000 1.109 205 F CA 2.574 60.529 58.000 -0.075 0.000 1.212 205 F CB 0.096 39.065 39.000 -0.051 0.000 0.973 205 F HN 0.167 nan 8.300 nan 0.000 0.480 206 Q N 0.174 120.080 119.800 0.176 0.000 2.096 206 Q HA -0.271 4.068 4.340 -0.001 0.000 0.204 206 Q C 2.244 178.233 176.000 -0.019 0.000 0.982 206 Q CA 1.989 57.843 55.803 0.085 0.000 0.850 206 Q CB -0.841 27.960 28.738 0.105 0.000 0.901 206 Q HN 0.622 nan 8.270 nan 0.000 0.422 207 E N 0.356 120.542 120.200 -0.024 0.000 2.077 207 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 207 E C 1.275 177.812 176.600 -0.105 0.000 0.989 207 E CA 1.077 57.449 56.400 -0.047 0.000 0.800 207 E CB 0.224 29.906 29.700 -0.030 0.000 0.746 207 E HN 0.281 nan 8.360 nan 0.000 0.452 208 D N 0.261 120.554 120.400 -0.178 0.000 2.097 208 D HA -0.187 4.453 4.640 -0.001 0.000 0.195 208 D C 2.202 178.311 176.300 -0.319 0.000 0.989 208 D CA 1.608 55.443 54.000 -0.275 0.000 0.827 208 D CB -0.646 39.929 40.800 -0.375 0.000 0.966 208 D HN 0.357 nan 8.370 nan 0.000 0.456 209 I N 1.777 122.124 120.570 -0.372 0.000 2.076 209 I HA -0.257 3.912 4.170 -0.001 0.000 0.237 209 I C 2.752 178.802 176.117 -0.112 0.000 1.059 209 I CA 3.256 64.403 61.300 -0.256 0.000 1.317 209 I CB -1.824 36.060 38.000 -0.192 0.000 1.037 209 I HN 0.265 nan 8.210 nan 0.000 0.398 210 K N 0.034 120.392 120.400 -0.070 0.000 2.089 210 K HA -0.169 4.151 4.320 -0.001 0.000 0.210 210 K C 2.198 178.779 176.600 -0.033 0.000 1.048 210 K CA 2.033 58.302 56.287 -0.030 0.000 0.926 210 K CB -1.939 30.552 32.500 -0.014 0.000 0.714 210 K HN 0.836 nan 8.250 nan 0.000 0.448 211 V N 0.569 120.444 119.914 -0.064 0.000 3.078 211 V HA -0.131 3.988 4.120 -0.001 0.000 0.265 211 V C 2.374 178.447 176.094 -0.036 0.000 1.122 211 V CA 1.742 64.014 62.300 -0.046 0.000 1.141 211 V CB -0.498 31.284 31.823 -0.068 0.000 0.735 211 V HN 0.555 nan 8.190 nan 0.000 0.498 212 M N -0.652 118.901 119.600 -0.079 0.000 2.412 212 M HA 0.026 4.505 4.480 -0.001 0.000 0.263 212 M C 2.156 178.526 176.300 0.116 0.000 1.122 212 M CA 0.903 56.200 55.300 -0.005 0.000 1.179 212 M CB -0.205 32.298 32.600 -0.161 0.000 1.335 212 M HN 0.330 nan 8.290 nan 0.000 0.465 213 N N 1.278 120.009 118.700 0.052 0.000 2.006 213 N HA -0.188 4.552 4.740 -0.001 0.000 0.196 213 N C 1.105 176.648 175.510 0.054 0.000 1.057 213 N CA 1.787 54.865 53.050 0.047 0.000 0.853 213 N CB -1.061 37.427 38.487 0.001 0.000 1.051 213 N HN 0.235 nan 8.380 nan 0.000 0.423 214 D N 1.053 121.477 120.400 0.039 0.000 2.268 214 D HA -0.210 4.430 4.640 -0.001 0.000 0.189 214 D C 2.084 178.418 176.300 0.057 0.000 1.010 214 D CA 1.033 55.057 54.000 0.040 0.000 0.862 214 D CB -0.838 39.983 40.800 0.034 0.000 0.943 214 D HN 0.228 nan 8.370 nan 0.000 0.451 215 L N 1.084 122.357 121.223 0.084 0.000 1.944 215 L HA -0.227 4.113 4.340 -0.001 0.000 0.218 215 L C 2.403 179.314 176.870 0.069 0.000 1.075 215 L CA 1.762 56.657 54.840 0.092 0.000 0.767 215 L CB -0.948 41.207 42.059 0.159 0.000 0.890 215 L HN 0.013 nan 8.230 nan 0.000 0.434 216 V N 0.394 120.382 119.914 0.122 0.000 2.236 216 V HA -0.407 3.712 4.120 -0.001 0.000 0.255 216 V C 1.811 177.978 176.094 0.123 0.000 1.068 216 V CA 2.235 64.654 62.300 0.198 0.000 1.044 216 V CB -1.440 30.473 31.823 0.151 0.000 0.653 216 V HN 0.583 nan 8.190 nan 0.000 0.448 217 D N 0.954 121.401 120.400 0.079 0.000 2.417 217 D HA 0.015 4.655 4.640 -0.001 0.000 0.253 217 D C 1.324 177.639 176.300 0.024 0.000 1.171 217 D CA 1.492 55.519 54.000 0.044 0.000 0.984 217 D CB -0.320 40.498 40.800 0.030 0.000 0.893 217 D HN 0.747 nan 8.370 nan 0.000 0.516 218 K N -0.412 119.995 120.400 0.013 0.000 2.562 218 K HA 0.283 4.603 4.320 -0.001 0.000 0.201 218 K C 1.307 177.877 176.600 -0.050 0.000 1.131 218 K CA -0.219 56.062 56.287 -0.009 0.000 1.059 218 K CB -0.207 32.297 32.500 0.007 0.000 0.913 218 K HN 0.135 nan 8.250 nan 0.000 0.563 219 I N -0.474 120.042 120.570 -0.091 0.000 3.883 219 I HA 0.174 4.344 4.170 -0.001 0.000 0.305 219 I C 2.041 178.069 176.117 -0.148 0.000 1.247 219 I CA 0.324 61.504 61.300 -0.200 0.000 1.350 219 I CB 0.423 38.107 38.000 -0.527 0.000 1.194 219 I HN 0.276 nan 8.210 nan 0.000 0.441 220 I N 0.452 120.981 120.570 -0.068 0.000 2.522 220 I HA 0.228 4.398 4.170 -0.001 0.000 0.240 220 I C 2.625 178.728 176.117 -0.024 0.000 1.078 220 I CA 0.887 62.169 61.300 -0.031 0.000 1.422 220 I CB -0.954 37.064 38.000 0.030 0.000 1.188 220 I HN -0.060 nan 8.210 nan 0.000 0.442 221 A N 1.698 124.513 122.820 -0.009 0.000 2.214 221 A HA -0.293 4.027 4.320 -0.001 0.000 0.221 221 A C 1.684 179.257 177.584 -0.018 0.000 1.167 221 A CA 2.530 54.562 52.037 -0.009 0.000 0.670 221 A CB -1.260 17.739 19.000 -0.002 0.000 0.797 221 A HN 0.808 nan 8.150 nan 0.000 0.477 222 D N -2.042 118.341 120.400 -0.029 0.000 2.388 222 D HA 0.019 4.658 4.640 -0.001 0.000 0.208 222 D C 1.765 178.039 176.300 -0.042 0.000 1.035 222 D CA 0.516 54.496 54.000 -0.034 0.000 0.875 222 D CB -0.237 40.540 40.800 -0.038 0.000 0.984 222 D HN 0.254 nan 8.370 nan 0.000 0.508 223 R N 1.322 121.792 120.500 -0.050 0.000 2.092 223 R HA 0.090 4.429 4.340 -0.001 0.000 0.231 223 R C 1.459 177.733 176.300 -0.043 0.000 1.119 223 R CA 1.292 57.359 56.100 -0.055 0.000 0.970 223 R CB -0.268 29.994 30.300 -0.064 0.000 0.864 223 R HN 0.058 nan 8.270 nan 0.000 0.440 224 K N -0.174 120.205 120.400 -0.034 0.000 2.551 224 K HA 0.172 4.492 4.320 -0.001 0.000 0.192 224 K C -0.033 176.552 176.600 -0.026 0.000 1.027 224 K CA 0.326 56.595 56.287 -0.029 0.000 1.059 224 K CB 0.398 32.885 32.500 -0.022 0.000 0.831 224 K HN 0.238 nan 8.250 nan 0.000 0.508 230 S N 0.593 116.271 115.700 -0.037 0.000 2.503 230 S HA 0.679 5.148 4.470 -0.001 0.000 0.301 230 S C -0.919 173.673 174.600 -0.013 0.000 1.087 230 S CA -0.559 57.630 58.200 -0.018 0.000 1.042 230 S CB 1.789 64.983 63.200 -0.011 0.000 1.043 230 S HN 0.794 nan 8.310 nan 0.000 0.489 231 D N 2.182 122.588 120.400 0.010 0.000 2.479 231 D HA 0.436 5.075 4.640 -0.001 0.000 0.218 231 D C -1.117 175.251 176.300 0.114 0.000 1.131 231 D CA -0.057 53.965 54.000 0.036 0.000 0.916 231 D CB 0.147 40.949 40.800 0.003 0.000 1.022 231 D HN 0.569 nan 8.370 nan 0.000 0.515 232 D N 1.766 122.264 120.400 0.164 0.000 2.654 232 D HA 0.023 4.663 4.640 -0.001 0.000 0.231 232 D C 0.863 177.279 176.300 0.195 0.000 1.239 232 D CA -0.814 53.308 54.000 0.203 0.000 0.790 232 D CB 0.554 41.450 40.800 0.161 0.000 1.480 232 D HN 0.103 nan 8.370 nan 0.000 0.442 233 L N 0.836 122.090 121.223 0.051 0.000 2.166 233 L HA -0.263 4.076 4.340 -0.001 0.000 0.228 233 L C 1.855 178.730 176.870 0.009 0.000 1.101 233 L CA 2.049 56.833 54.840 -0.093 0.000 0.821 233 L CB -0.999 40.883 42.059 -0.295 0.000 0.908 233 L HN 0.717 nan 8.230 nan 0.000 0.447 234 L N -1.436 119.822 121.223 0.059 0.000 2.056 234 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 234 L C 2.378 179.277 176.870 0.048 0.000 1.078 234 L CA 2.397 57.289 54.840 0.086 0.000 0.749 234 L CB -1.097 41.058 42.059 0.160 0.000 0.901 234 L HN 0.395 nan 8.230 nan 0.000 0.433 235 T N -0.967 113.603 114.554 0.026 0.000 2.597 235 T HA -0.296 4.053 4.350 -0.001 0.000 0.267 235 T C 1.738 176.372 174.700 -0.109 0.000 1.053 235 T CA 2.258 64.320 62.100 -0.064 0.000 1.165 235 T CB -0.671 68.123 68.868 -0.122 0.000 0.863 235 T HN 0.511 nan 8.240 nan 0.000 0.427 236 H N 0.681 119.727 119.070 -0.041 0.000 2.353 236 H HA 0.125 4.680 4.556 -0.001 0.000 0.300 236 H C 2.306 177.615 175.328 -0.031 0.000 1.090 236 H CA 1.280 57.302 56.048 -0.044 0.000 1.327 236 H CB -0.467 29.257 29.762 -0.063 0.000 1.383 236 H HN 0.260 nan 8.280 nan 0.000 0.508 237 M N -0.093 119.557 119.600 0.083 0.000 2.337 237 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 237 M C 1.329 177.649 176.300 0.034 0.000 1.067 237 M CA 1.388 56.717 55.300 0.048 0.000 1.074 237 M CB -0.060 32.563 32.600 0.039 0.000 1.395 237 M HN 0.241 nan 8.290 nan 0.000 0.431 238 L N -0.763 120.468 121.223 0.013 0.000 2.286 238 L HA -0.007 4.332 4.340 -0.001 0.000 0.203 238 L C 2.115 178.973 176.870 -0.020 0.000 1.068 238 L CA 0.553 55.391 54.840 -0.003 0.000 0.811 238 L CB -0.466 41.586 42.059 -0.013 0.000 0.989 238 L HN 0.368 nan 8.230 nan 0.000 0.467 239 N N 0.354 119.025 118.700 -0.048 0.000 2.348 239 N HA 0.022 4.761 4.740 -0.001 0.000 0.183 239 N C 0.824 176.305 175.510 -0.048 0.000 1.094 239 N CA 0.419 53.431 53.050 -0.063 0.000 0.885 239 N CB -0.179 38.246 38.487 -0.104 0.000 1.065 239 N HN 0.039 nan 8.380 nan 0.000 0.472 240 G N 0.309 109.092 108.800 -0.027 0.000 2.442 240 G HA2 0.412 4.371 3.960 -0.001 0.000 0.249 240 G HA3 0.412 4.371 3.960 -0.001 0.000 0.249 240 G C -0.849 174.060 174.900 0.015 0.000 1.263 240 G CA -0.354 44.752 45.100 0.011 0.000 0.846 240 G HN 0.240 nan 8.290 nan 0.000 0.555 241 K N 0.523 120.930 120.400 0.013 0.000 2.371 241 K HA 0.211 4.531 4.320 -0.001 0.000 0.251 241 K C -1.086 175.520 176.600 0.011 0.000 0.934 241 K CA -0.837 55.457 56.287 0.012 0.000 0.798 241 K CB 2.213 34.717 32.500 0.007 0.000 1.204 241 K HN 0.562 nan 8.250 nan 0.000 0.427 242 D N 3.808 124.213 120.400 0.009 0.000 2.382 242 D HA 0.040 4.680 4.640 -0.001 0.000 0.259 242 D C -2.018 174.285 176.300 0.006 0.000 1.224 242 D CA -1.705 52.296 54.000 0.002 0.000 0.894 242 D CB 0.806 41.607 40.800 0.001 0.000 1.127 242 D HN 0.099 nan 8.370 nan 0.000 0.487 243 P HA 0.153 nan 4.420 nan 0.000 0.225 243 P C -0.274 177.033 177.300 0.012 0.000 1.813 243 P CA 0.274 63.378 63.100 0.007 0.000 1.013 243 P CB 0.358 32.060 31.700 0.004 0.000 1.961 244 E N 0.161 120.371 120.200 0.016 0.000 2.527 244 E HA -0.036 4.313 4.350 -0.001 0.000 0.211 244 E C 0.860 177.474 176.600 0.024 0.000 1.031 244 E CA 0.436 56.849 56.400 0.022 0.000 1.654 244 E CB 0.377 30.093 29.700 0.027 0.000 2.873 244 E HN 0.235 nan 8.360 nan 0.000 1.109 245 T N -3.675 110.892 114.554 0.023 0.000 2.966 245 T HA 0.367 4.716 4.350 -0.001 0.000 0.254 245 T C 1.487 176.199 174.700 0.021 0.000 0.961 245 T CA 0.931 63.045 62.100 0.025 0.000 0.915 245 T CB 1.242 70.128 68.868 0.030 0.000 1.186 245 T HN 0.357 nan 8.240 nan 0.000 0.505 246 G N 1.236 110.047 108.800 0.017 0.000 2.225 246 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.254 246 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.254 246 G C 0.011 174.921 174.900 0.015 0.000 0.988 246 G CA 0.229 45.338 45.100 0.014 0.000 0.625 246 G HN 0.775 nan 8.290 nan 0.000 0.527 247 E N 1.663 121.875 120.200 0.019 0.000 2.404 247 E HA 0.502 4.851 4.350 -0.001 0.000 0.261 247 E C -1.820 174.793 176.600 0.021 0.000 1.074 247 E CA -0.358 56.055 56.400 0.022 0.000 0.917 247 E CB 1.449 31.166 29.700 0.029 0.000 0.965 247 E HN 0.569 nan 8.360 nan 0.000 0.433 248 P HA 0.415 nan 4.420 nan 0.000 0.289 248 P C -0.539 176.780 177.300 0.032 0.000 1.300 248 P CA -0.820 62.293 63.100 0.023 0.000 0.828 248 P CB 0.647 32.357 31.700 0.017 0.000 1.235 249 L N 0.757 122.003 121.223 0.037 0.000 2.349 249 L HA 0.276 4.616 4.340 -0.001 0.000 0.275 249 L C 0.875 177.772 176.870 0.045 0.000 1.115 249 L CA -0.398 54.472 54.840 0.051 0.000 0.820 249 L CB 0.051 42.148 42.059 0.064 0.000 1.135 249 L HN 0.476 nan 8.230 nan 0.000 0.445 250 D N 0.597 121.028 120.400 0.051 0.000 2.447 250 D HA 0.235 4.875 4.640 -0.001 0.000 0.265 250 D C 0.911 177.233 176.300 0.035 0.000 1.250 250 D CA 0.114 54.139 54.000 0.042 0.000 1.046 250 D CB 0.509 41.338 40.800 0.048 0.000 1.095 250 D HN 0.581 nan 8.370 nan 0.000 0.555 251 D N -1.091 119.321 120.400 0.019 0.000 2.103 251 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 251 D C 1.667 177.947 176.300 -0.034 0.000 0.978 251 D CA 1.504 55.503 54.000 -0.001 0.000 0.829 251 D CB -0.946 39.852 40.800 -0.004 0.000 0.981 251 D HN 0.778 nan 8.370 nan 0.000 0.464 252 E N -0.271 119.895 120.200 -0.057 0.000 2.216 252 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 252 E C 1.935 178.417 176.600 -0.196 0.000 0.988 252 E CA 0.872 57.159 56.400 -0.189 0.000 0.834 252 E CB -0.282 29.322 29.700 -0.159 0.000 0.772 252 E HN 0.500 nan 8.360 nan 0.000 0.479 253 N N 0.734 119.458 118.700 0.040 0.000 2.142 253 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 253 N C 1.753 177.359 175.510 0.160 0.000 1.023 253 N CA 0.958 54.120 53.050 0.187 0.000 0.852 253 N CB 0.061 38.653 38.487 0.176 0.000 0.998 253 N HN 0.154 nan 8.380 nan 0.000 0.424 254 I N 2.115 122.732 120.570 0.079 0.000 2.163 254 I HA -0.213 3.957 4.170 -0.001 0.000 0.243 254 I C 2.281 178.446 176.117 0.079 0.000 1.085 254 I CA 1.172 62.519 61.300 0.079 0.000 1.347 254 I CB -0.994 37.038 38.000 0.053 0.000 1.044 254 I HN 0.159 nan 8.210 nan 0.000 0.408 255 R N -0.990 119.517 120.500 0.012 0.000 2.152 255 R HA -0.209 4.131 4.340 -0.001 0.000 0.232 255 R C 2.178 178.544 176.300 0.109 0.000 1.117 255 R CA 1.163 57.265 56.100 0.003 0.000 0.981 255 R CB -0.314 29.917 30.300 -0.114 0.000 0.870 255 R HN 0.301 nan 8.270 nan 0.000 0.451 256 Y N 0.758 121.118 120.300 0.100 0.000 2.286 256 Y HA -0.078 4.471 4.550 -0.001 0.000 0.293 256 Y C 2.383 178.362 175.900 0.131 0.000 1.124 256 Y CA 0.719 58.882 58.100 0.105 0.000 1.178 256 Y CB -0.126 38.391 38.460 0.094 0.000 1.010 256 Y HN -0.020 nan 8.280 nan 0.000 0.536 257 Q N -0.481 119.509 119.800 0.316 0.000 2.230 257 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 257 Q C 2.258 178.473 176.000 0.358 0.000 0.963 257 Q CA 0.764 56.780 55.803 0.356 0.000 0.866 257 Q CB -0.157 28.766 28.738 0.310 0.000 0.931 257 Q HN 0.420 nan 8.270 nan 0.000 0.452 258 I N 0.813 121.493 120.570 0.183 0.000 2.133 258 I HA -0.239 3.931 4.170 -0.001 0.000 0.238 258 I C 2.430 178.606 176.117 0.098 0.000 1.074 258 I CA 1.073 62.386 61.300 0.021 0.000 1.342 258 I CB -1.188 36.740 38.000 -0.119 0.000 1.053 258 I HN 0.124 nan 8.210 nan 0.000 0.404 259 I N 0.774 121.458 120.570 0.191 0.000 2.091 259 I HA -0.352 3.817 4.170 -0.001 0.000 0.239 259 I C 2.604 178.833 176.117 0.186 0.000 1.061 259 I CA 1.900 63.360 61.300 0.267 0.000 1.317 259 I CB -1.104 37.075 38.000 0.297 0.000 1.031 259 I HN 0.227 nan 8.210 nan 0.000 0.401 260 T N 1.144 115.781 114.554 0.138 0.000 2.594 260 T HA -0.257 4.092 4.350 -0.001 0.000 0.266 260 T C 1.628 176.243 174.700 -0.142 0.000 1.070 260 T CA 2.227 64.312 62.100 -0.025 0.000 1.166 260 T CB -0.543 68.308 68.868 -0.027 0.000 0.862 260 T HN 0.173 nan 8.240 nan 0.000 0.436 261 F N 0.633 120.587 119.950 0.007 0.000 2.206 261 F HA 0.137 4.664 4.527 -0.001 0.000 0.298 261 F C 2.176 177.969 175.800 -0.012 0.000 1.090 261 F CA 0.566 58.555 58.000 -0.019 0.000 1.323 261 F CB -0.603 38.385 39.000 -0.019 0.000 1.028 261 F HN 0.086 nan 8.300 nan 0.000 0.492 262 L N -0.529 120.789 121.223 0.159 0.000 2.046 262 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 262 L C 2.235 179.262 176.870 0.262 0.000 1.077 262 L CA 1.155 56.072 54.840 0.128 0.000 0.747 262 L CB -0.616 41.476 42.059 0.054 0.000 0.896 262 L HN 0.121 nan 8.230 nan 0.000 0.432 263 I N -0.969 119.707 120.570 0.177 0.000 2.087 263 I HA -0.305 3.865 4.170 -0.001 0.000 0.231 263 I C 2.655 178.721 176.117 -0.085 0.000 1.058 263 I CA 1.180 62.545 61.300 0.108 0.000 1.328 263 I CB -0.548 37.469 38.000 0.028 0.000 1.079 263 I HN 0.304 nan 8.210 nan 0.000 0.397 264 C N 1.229 120.380 119.300 -0.248 0.000 2.385 264 C HA -0.205 4.254 4.460 -0.001 0.000 0.275 264 C C 2.425 177.316 174.990 -0.164 0.000 1.199 264 C CA 1.246 60.066 59.018 -0.330 0.000 1.782 264 C CB -1.906 25.557 27.740 -0.462 0.000 2.068 264 C HN 0.765 nan 8.230 nan 0.000 0.471 265 G N -1.350 107.416 108.800 -0.056 0.000 3.332 265 G HA2 0.229 4.188 3.960 -0.001 0.000 0.242 265 G HA3 0.229 4.188 3.960 -0.001 0.000 0.242 265 G C 0.610 175.605 174.900 0.158 0.000 1.276 265 G CA 0.987 46.112 45.100 0.040 0.000 0.988 265 G HN 0.947 nan 8.290 nan 0.000 0.517 266 H N -4.688 114.402 119.070 0.034 0.000 3.090 266 H HA 0.206 4.762 4.556 -0.001 0.000 0.206 266 H C 1.461 176.819 175.328 0.049 0.000 0.936 266 H CA 0.425 56.509 56.048 0.060 0.000 0.937 266 H CB -0.113 29.666 29.762 0.029 0.000 1.091 266 H HN 0.191 nan 8.280 nan 0.000 0.605 267 E N 1.323 121.062 120.200 -0.768 0.000 2.046 267 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 267 E C 1.639 178.147 176.600 -0.152 0.000 0.982 267 E CA 2.200 58.288 56.400 -0.520 0.000 0.800 267 E CB 0.185 29.573 29.700 -0.520 0.000 0.756 267 E HN 0.635 nan 8.360 nan 0.000 0.449 268 T N -1.805 112.689 114.554 -0.100 0.000 2.867 268 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 268 T C 1.932 176.682 174.700 0.084 0.000 1.057 268 T CA 1.495 63.600 62.100 0.009 0.000 1.136 268 T CB -0.481 68.392 68.868 0.008 0.000 0.874 268 T HN 0.015 nan 8.240 nan 0.000 0.466 269 T N 2.526 117.141 114.554 0.101 0.000 2.896 269 T HA -0.055 4.294 4.350 -0.001 0.000 0.263 269 T C 2.528 177.321 174.700 0.155 0.000 1.050 269 T CA 1.400 63.600 62.100 0.166 0.000 1.140 269 T CB -0.460 68.537 68.868 0.215 0.000 0.877 269 T HN 0.715 nan 8.240 nan 0.000 0.457 270 S N 1.522 117.294 115.700 0.121 0.000 2.383 270 S HA 0.019 4.488 4.470 -0.001 0.000 0.227 270 S C 2.430 177.085 174.600 0.092 0.000 1.026 270 S CA 1.049 59.316 58.200 0.113 0.000 0.981 270 S CB -1.143 62.119 63.200 0.103 0.000 0.818 270 S HN 0.490 nan 8.310 nan 0.000 0.472 271 G N 2.256 111.105 108.800 0.082 0.000 2.418 271 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.217 271 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.217 271 G C 1.383 176.443 174.900 0.267 0.000 1.158 271 G CA 1.041 46.201 45.100 0.099 0.000 0.771 271 G HN 0.475 nan 8.290 nan 0.000 0.545 272 L N 0.493 121.888 121.223 0.287 0.000 2.012 272 L HA 0.019 4.358 4.340 -0.001 0.000 0.210 272 L C 2.673 179.715 176.870 0.286 0.000 1.073 272 L CA 1.566 56.597 54.840 0.318 0.000 0.748 272 L CB -0.642 41.555 42.059 0.231 0.000 0.891 272 L HN 0.226 nan 8.230 nan 0.000 0.431 273 L N -1.057 120.295 121.223 0.214 0.000 2.056 273 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 273 L C 2.491 179.476 176.870 0.192 0.000 1.078 273 L CA 1.375 56.331 54.840 0.192 0.000 0.749 273 L CB -0.684 41.474 42.059 0.164 0.000 0.901 273 L HN 0.249 nan 8.230 nan 0.000 0.433 274 S N -0.241 115.545 115.700 0.143 0.000 2.365 274 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 274 S C 1.812 176.454 174.600 0.070 0.000 1.039 274 S CA 1.519 59.784 58.200 0.108 0.000 1.033 274 S CB -0.506 62.657 63.200 -0.062 0.000 0.887 274 S HN 0.210 nan 8.310 nan 0.000 0.447 275 F N 1.941 121.953 119.950 0.105 0.000 2.126 275 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 275 F C 2.566 178.511 175.800 0.242 0.000 1.096 275 F CA 0.717 58.784 58.000 0.112 0.000 1.255 275 F CB -1.009 38.150 39.000 0.264 0.000 0.997 275 F HN 0.189 nan 8.300 nan 0.000 0.479 276 A N -0.300 122.774 122.820 0.422 0.000 1.855 276 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 276 A C 2.122 179.814 177.584 0.180 0.000 1.191 276 A CA 1.397 53.626 52.037 0.319 0.000 0.613 276 A CB -1.179 17.977 19.000 0.259 0.000 0.829 276 A HN 0.297 nan 8.150 nan 0.000 0.442 277 L N -1.278 120.045 121.223 0.167 0.000 2.042 277 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 277 L C 2.320 179.261 176.870 0.119 0.000 1.076 277 L CA 2.461 57.372 54.840 0.117 0.000 0.749 277 L CB -0.957 41.186 42.059 0.140 0.000 0.893 277 L HN 0.582 nan 8.230 nan 0.000 0.432 278 Y N -0.767 119.434 120.300 -0.165 0.000 2.070 278 Y HA -0.335 4.214 4.550 -0.001 0.000 0.280 278 Y C 2.207 177.824 175.900 -0.472 0.000 1.148 278 Y CA 2.137 59.792 58.100 -0.742 0.000 1.125 278 Y CB -0.695 37.028 38.460 -1.228 0.000 0.975 278 Y HN 0.173 nan 8.280 nan 0.000 0.492 279 F N 0.210 119.969 119.950 -0.317 0.000 2.161 279 F HA -0.221 4.306 4.527 0.000 0.000 0.300 279 F C 2.188 177.609 175.800 -0.631 0.000 1.089 279 F CA 1.493 59.070 58.000 -0.706 0.000 1.282 279 F CB -0.826 37.318 39.000 -1.428 0.000 1.010 279 F HN 0.095 nan 8.300 nan 0.000 0.485 280 L N -0.322 120.781 121.223 -0.200 0.000 2.093 280 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 280 L C 2.480 179.330 176.870 -0.033 0.000 1.085 280 L CA 1.107 55.925 54.840 -0.037 0.000 0.755 280 L CB -0.875 41.220 42.059 0.060 0.000 0.904 280 L HN 0.158 nan 8.230 nan 0.000 0.435 281 V N -3.587 116.279 119.914 -0.081 0.000 2.809 281 V HA -0.068 4.051 4.120 -0.001 0.000 0.256 281 V C 2.224 178.249 176.094 -0.115 0.000 1.080 281 V CA 1.058 63.339 62.300 -0.032 0.000 1.102 281 V CB -0.530 31.334 31.823 0.068 0.000 0.705 281 V HN 0.270 nan 8.190 nan 0.000 0.475 282 K N 1.388 121.623 120.400 -0.274 0.000 2.366 282 K HA 0.155 4.474 4.320 -0.001 0.000 0.198 282 K C 0.359 176.900 176.600 -0.099 0.000 1.044 282 K CA 0.420 56.553 56.287 -0.257 0.000 0.973 282 K CB -0.302 31.916 32.500 -0.470 0.000 0.767 282 K HN 0.619 nan 8.250 nan 0.000 0.475 283 N N 0.941 119.614 118.700 -0.044 0.000 2.750 283 N HA 0.142 4.881 4.740 -0.001 0.000 0.253 283 N C -2.445 173.098 175.510 0.054 0.000 1.408 283 N CA -1.064 52.011 53.050 0.041 0.000 0.780 283 N CB 1.794 40.392 38.487 0.185 0.000 1.191 283 N HN -0.172 nan 8.380 nan 0.000 0.511 284 P HA -0.138 nan 4.420 nan 0.000 0.216 284 P C 1.127 178.492 177.300 0.108 0.000 1.150 284 P CA 1.314 64.418 63.100 0.006 0.000 0.837 284 P CB 0.260 31.906 31.700 -0.089 0.000 0.786 285 H N -1.221 117.916 119.070 0.111 0.000 2.421 285 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 285 H C 1.948 177.361 175.328 0.142 0.000 1.087 285 H CA 0.785 56.897 56.048 0.106 0.000 1.330 285 H CB -1.144 28.672 29.762 0.089 0.000 1.388 285 H HN -0.003 nan 8.280 nan 0.000 0.526 286 V N 0.817 120.920 119.914 0.315 0.000 2.379 286 V HA -0.163 3.956 4.120 -0.001 0.000 0.245 286 V C 2.582 178.896 176.094 0.366 0.000 1.044 286 V CA 1.037 63.572 62.300 0.390 0.000 1.036 286 V CB -0.627 31.476 31.823 0.467 0.000 0.664 286 V HN 0.199 nan 8.190 nan 0.000 0.453 287 L N 1.007 122.395 121.223 0.275 0.000 2.013 287 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 287 L C 2.693 179.694 176.870 0.218 0.000 1.073 287 L CA 2.980 57.962 54.840 0.237 0.000 0.753 287 L CB -1.321 40.850 42.059 0.186 0.000 0.890 287 L HN 0.456 nan 8.230 nan 0.000 0.432 288 Q N -0.049 119.865 119.800 0.191 0.000 2.045 288 Q HA -0.328 4.012 4.340 -0.001 0.000 0.206 288 Q C 2.520 178.583 176.000 0.106 0.000 0.991 288 Q CA 2.557 58.447 55.803 0.145 0.000 0.851 288 Q CB -1.045 27.779 28.738 0.143 0.000 0.911 288 Q HN 0.678 nan 8.270 nan 0.000 0.418 289 K N -0.424 120.022 120.400 0.077 0.000 2.057 289 K HA 0.001 4.320 4.320 -0.001 0.000 0.207 289 K C 2.392 179.002 176.600 0.018 0.000 1.049 289 K CA 1.158 57.411 56.287 -0.056 0.000 0.931 289 K CB -0.425 31.902 32.500 -0.289 0.000 0.714 289 K HN 0.477 nan 8.250 nan 0.000 0.440 290 A N 1.088 124.060 122.820 0.253 0.000 1.908 290 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 290 A C 2.328 180.038 177.584 0.211 0.000 1.181 290 A CA 2.014 54.264 52.037 0.356 0.000 0.627 290 A CB -0.837 18.399 19.000 0.393 0.000 0.818 290 A HN 0.494 nan 8.150 nan 0.000 0.445 291 A N -0.572 122.357 122.820 0.181 0.000 1.930 291 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 291 A C 2.050 179.688 177.584 0.091 0.000 1.175 291 A CA 1.755 53.879 52.037 0.145 0.000 0.627 291 A CB -0.464 18.629 19.000 0.155 0.000 0.815 291 A HN 0.543 nan 8.150 nan 0.000 0.443 292 E N 0.442 120.682 120.200 0.066 0.000 2.160 292 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 292 E C 1.848 178.465 176.600 0.029 0.000 0.991 292 E CA 1.715 58.134 56.400 0.031 0.000 0.810 292 E CB -0.221 29.482 29.700 0.005 0.000 0.742 292 E HN 0.789 nan 8.360 nan 0.000 0.466 293 E N -0.170 120.058 120.200 0.047 0.000 2.051 293 E HA -0.096 4.253 4.350 -0.001 0.000 0.189 293 E C 2.071 178.705 176.600 0.057 0.000 0.979 293 E CA 0.852 57.284 56.400 0.054 0.000 0.803 293 E CB -0.165 29.587 29.700 0.087 0.000 0.761 293 E HN 0.250 nan 8.360 nan 0.000 0.451 294 A N 1.558 124.424 122.820 0.076 0.000 1.927 294 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 294 A C 2.401 179.997 177.584 0.020 0.000 1.185 294 A CA 2.424 54.496 52.037 0.059 0.000 0.639 294 A CB -0.926 18.125 19.000 0.084 0.000 0.820 294 A HN 0.441 nan 8.150 nan 0.000 0.451 295 A N -0.655 122.173 122.820 0.013 0.000 1.898 295 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 295 A C 2.247 179.826 177.584 -0.008 0.000 1.181 295 A CA 1.713 53.741 52.037 -0.015 0.000 0.620 295 A CB -0.462 18.531 19.000 -0.012 0.000 0.819 295 A HN 0.598 nan 8.150 nan 0.000 0.442 296 R N -0.562 119.941 120.500 0.004 0.000 2.092 296 R HA -0.059 4.281 4.340 -0.001 0.000 0.231 296 R C 1.665 177.971 176.300 0.010 0.000 1.119 296 R CA 1.777 57.880 56.100 0.006 0.000 0.970 296 R CB -0.255 30.050 30.300 0.008 0.000 0.864 296 R HN 0.275 nan 8.270 nan 0.000 0.440 297 V N 0.926 120.850 119.914 0.017 0.000 2.599 297 V HA -0.004 4.116 4.120 -0.001 0.000 0.245 297 V C 1.180 177.285 176.094 0.018 0.000 1.046 297 V CA 0.862 63.174 62.300 0.020 0.000 1.065 297 V CB 0.076 31.917 31.823 0.028 0.000 0.703 297 V HN 0.236 nan 8.190 nan 0.000 0.464 298 L N 1.684 122.915 121.223 0.013 0.000 2.512 298 L HA 0.183 4.523 4.340 -0.001 0.000 0.247 298 L C 1.363 178.235 176.870 0.002 0.000 1.204 298 L CA -0.192 54.656 54.840 0.014 0.000 1.153 298 L CB 0.614 42.683 42.059 0.016 0.000 1.415 298 L HN 0.235 nan 8.230 nan 0.000 0.406 299 V N -3.516 116.405 119.914 0.011 0.000 2.719 299 V HA 0.008 4.127 4.120 -0.001 0.000 0.252 299 V C 0.828 176.930 176.094 0.013 0.000 1.065 299 V CA 0.764 63.068 62.300 0.007 0.000 1.086 299 V CB -0.368 31.460 31.823 0.009 0.000 0.700 299 V HN 0.419 nan 8.190 nan 0.000 0.467 300 D N 0.955 121.371 120.400 0.027 0.000 2.387 300 D HA 0.322 4.962 4.640 -0.001 0.000 0.251 300 D C -1.627 174.702 176.300 0.048 0.000 1.141 300 D CA -1.992 52.030 54.000 0.036 0.000 0.987 300 D CB 0.950 41.778 40.800 0.047 0.000 1.116 300 D HN 0.069 nan 8.370 nan 0.000 0.491 301 P HA -0.082 nan 4.420 nan 0.000 0.216 301 P C 0.144 177.496 177.300 0.087 0.000 1.150 301 P CA 1.003 64.142 63.100 0.065 0.000 0.837 301 P CB 0.255 31.981 31.700 0.043 0.000 0.786 302 V N -6.253 113.709 119.914 0.079 0.000 2.925 302 V HA 0.686 4.805 4.120 -0.001 0.000 0.311 302 V C -3.117 173.044 176.094 0.113 0.000 1.104 302 V CA -2.947 59.408 62.300 0.091 0.000 0.954 302 V CB 1.890 33.754 31.823 0.068 0.000 1.022 302 V HN -0.284 nan 8.190 nan 0.000 0.427 303 P HA 0.401 nan 4.420 nan 0.000 0.275 303 P C -0.216 177.248 177.300 0.274 0.000 1.228 303 P CA 0.084 63.283 63.100 0.167 0.000 0.786 303 P CB 0.944 32.738 31.700 0.158 0.000 0.927 304 S N 1.409 117.210 115.700 0.168 0.000 2.730 304 S HA 0.245 4.715 4.470 -0.001 0.000 0.284 304 S C 0.894 175.403 174.600 -0.150 0.000 1.153 304 S CA -0.374 57.871 58.200 0.075 0.000 0.995 304 S CB 0.294 63.519 63.200 0.041 0.000 1.058 304 S HN 0.455 nan 8.310 nan 0.000 0.552 305 Y N 1.188 121.107 120.300 -0.636 0.000 2.128 305 Y HA -0.148 4.401 4.550 -0.001 0.000 0.284 305 Y C 2.930 178.774 175.900 -0.094 0.000 1.154 305 Y CA 2.498 60.305 58.100 -0.490 0.000 1.149 305 Y CB -0.655 37.550 38.460 -0.426 0.000 0.976 305 Y HN 0.608 nan 8.280 nan 0.000 0.505 306 K N 0.282 120.727 120.400 0.075 0.000 2.103 306 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 306 K C 2.012 178.608 176.600 -0.008 0.000 1.048 306 K CA 2.075 58.392 56.287 0.049 0.000 0.930 306 K CB -0.438 32.103 32.500 0.068 0.000 0.716 306 K HN 0.699 nan 8.250 nan 0.000 0.444 307 Q N -0.737 119.060 119.800 -0.006 0.000 2.119 307 Q HA -0.044 4.296 4.340 -0.001 0.000 0.201 307 Q C 2.126 178.111 176.000 -0.025 0.000 0.972 307 Q CA 1.715 57.519 55.803 0.001 0.000 0.847 307 Q CB -0.094 28.661 28.738 0.028 0.000 0.903 307 Q HN 0.282 nan 8.270 nan 0.000 0.433 308 V N 1.358 121.231 119.914 -0.067 0.000 2.427 308 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 308 V C 1.934 177.947 176.094 -0.134 0.000 1.051 308 V CA 1.447 63.668 62.300 -0.131 0.000 1.048 308 V CB -0.413 31.240 31.823 -0.284 0.000 0.666 308 V HN 0.295 nan 8.190 nan 0.000 0.456 309 K N 0.284 120.599 120.400 -0.142 0.000 2.209 309 K HA -0.187 4.132 4.320 -0.001 0.000 0.204 309 K C 1.950 178.536 176.600 -0.025 0.000 1.048 309 K CA 1.252 57.490 56.287 -0.082 0.000 0.940 309 K CB -0.404 32.049 32.500 -0.078 0.000 0.729 309 K HN 0.561 nan 8.250 nan 0.000 0.451 310 Q N 0.423 120.214 119.800 -0.014 0.000 2.378 310 Q HA 0.091 4.430 4.340 -0.001 0.000 0.205 310 Q C 0.528 176.544 176.000 0.026 0.000 0.954 310 Q CA 0.124 55.934 55.803 0.012 0.000 0.901 310 Q CB 0.014 28.762 28.738 0.016 0.000 0.981 310 Q HN 0.209 nan 8.270 nan 0.000 0.483 311 L N 1.985 123.219 121.223 0.018 0.000 2.388 311 L HA 0.010 4.350 4.340 -0.001 0.000 0.252 311 L C 1.511 178.418 176.870 0.061 0.000 1.357 311 L CA 0.006 54.873 54.840 0.044 0.000 1.214 311 L CB -0.176 41.901 42.059 0.030 0.000 1.392 311 L HN 0.135 nan 8.230 nan 0.000 0.432 312 K N 0.894 121.344 120.400 0.083 0.000 2.002 312 K HA -0.229 4.091 4.320 -0.001 0.000 0.209 312 K C 1.819 178.498 176.600 0.131 0.000 1.048 312 K CA 1.719 58.063 56.287 0.095 0.000 0.930 312 K CB 0.003 32.565 32.500 0.103 0.000 0.714 312 K HN 0.422 nan 8.250 nan 0.000 0.438 313 Y N 1.115 121.437 120.300 0.037 0.000 2.220 313 Y HA -0.169 4.380 4.550 -0.002 0.000 0.291 313 Y C 1.942 177.875 175.900 0.055 0.000 1.129 313 Y CA 0.873 59.000 58.100 0.045 0.000 1.161 313 Y CB -0.168 38.323 38.460 0.051 0.000 0.997 313 Y HN -0.203 nan 8.280 nan 0.000 0.522 314 V N 0.174 120.173 119.914 0.142 0.000 2.278 314 V HA -0.390 3.729 4.120 -0.001 0.000 0.251 314 V C 2.584 178.673 176.094 -0.008 0.000 1.062 314 V CA 2.107 64.445 62.300 0.064 0.000 1.038 314 V CB -1.661 30.217 31.823 0.092 0.000 0.646 314 V HN 0.636 nan 8.190 nan 0.000 0.447 315 G N -1.209 107.586 108.800 -0.008 0.000 2.422 315 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 315 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 315 G C 1.613 176.444 174.900 -0.115 0.000 1.146 315 G CA 1.173 46.255 45.100 -0.030 0.000 0.769 315 G HN 0.452 nan 8.290 nan 0.000 0.547 316 M N -0.135 119.369 119.600 -0.161 0.000 2.086 316 M HA -0.043 4.436 4.480 -0.001 0.000 0.261 316 M C 2.710 178.789 176.300 -0.368 0.000 1.067 316 M CA 0.851 55.996 55.300 -0.259 0.000 1.116 316 M CB -0.339 32.114 32.600 -0.244 0.000 1.348 316 M HN 0.098 nan 8.290 nan 0.000 0.407 317 V N 0.937 120.631 119.914 -0.366 0.000 2.250 317 V HA -0.325 3.795 4.120 -0.001 0.000 0.250 317 V C 2.295 178.400 176.094 0.018 0.000 1.060 317 V CA 2.019 64.238 62.300 -0.135 0.000 1.030 317 V CB -0.695 31.133 31.823 0.008 0.000 0.643 317 V HN 0.464 nan 8.190 nan 0.000 0.445 318 L N -0.125 121.091 121.223 -0.012 0.000 2.017 318 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 318 L C 2.502 179.344 176.870 -0.047 0.000 1.073 318 L CA 1.659 56.525 54.840 0.043 0.000 0.745 318 L CB -0.736 41.358 42.059 0.058 0.000 0.894 318 L HN 0.394 nan 8.230 nan 0.000 0.432 319 N N -0.186 118.357 118.700 -0.262 0.000 2.120 319 N HA -0.223 4.517 4.740 -0.001 0.000 0.188 319 N C 1.831 176.940 175.510 -0.668 0.000 1.024 319 N CA 1.257 53.966 53.050 -0.568 0.000 0.852 319 N CB -0.123 37.567 38.487 -1.328 0.000 1.003 319 N HN 0.282 nan 8.380 nan 0.000 0.424 320 E N 1.027 120.877 120.200 -0.583 0.000 2.110 320 E HA -0.005 4.345 4.350 -0.001 0.000 0.193 320 E C 1.729 178.220 176.600 -0.181 0.000 0.988 320 E CA 1.225 57.378 56.400 -0.411 0.000 0.804 320 E CB -0.316 28.925 29.700 -0.766 0.000 0.745 320 E HN 0.304 nan 8.360 nan 0.000 0.458 321 A N 0.323 123.210 122.820 0.112 0.000 1.972 321 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 321 A C 2.251 179.885 177.584 0.085 0.000 1.169 321 A CA 1.224 53.396 52.037 0.224 0.000 0.635 321 A CB -0.593 18.663 19.000 0.427 0.000 0.810 321 A HN 0.349 nan 8.150 nan 0.000 0.446 322 L N -1.338 119.909 121.223 0.040 0.000 2.109 322 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 322 L C 2.759 179.640 176.870 0.019 0.000 1.086 322 L CA 1.357 56.203 54.840 0.010 0.000 0.760 322 L CB -0.464 41.582 42.059 -0.022 0.000 0.910 322 L HN 0.453 nan 8.230 nan 0.000 0.437 323 R N 0.550 121.061 120.500 0.018 0.000 2.094 323 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 323 R C 2.317 178.504 176.300 -0.189 0.000 1.137 323 R CA 1.742 57.742 56.100 -0.167 0.000 0.943 323 R CB -0.275 29.808 30.300 -0.362 0.000 0.850 323 R HN 0.275 nan 8.270 nan 0.000 0.433 324 L N -1.498 119.525 121.223 -0.333 0.000 2.005 324 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 324 L C 0.554 176.870 176.870 -0.924 0.000 1.072 324 L CA 1.102 55.577 54.840 -0.608 0.000 0.744 324 L CB -0.116 41.606 42.059 -0.563 0.000 0.895 324 L HN 0.259 nan 8.230 nan 0.000 0.433 325 W N 0.374 121.537 121.300 -0.227 0.000 2.319 325 W HA 0.290 4.950 4.660 -0.000 0.000 0.288 325 W C -2.263 174.053 176.519 -0.339 0.000 0.959 325 W CA -1.963 55.111 57.345 -0.452 0.000 1.784 325 W CB 0.545 29.253 29.460 -1.253 0.000 1.848 325 W HN -0.164 nan 8.180 nan 0.000 0.408 326 P HA 0.022 nan 4.420 nan 0.000 0.271 326 P C 0.950 178.272 177.300 0.037 0.000 1.233 326 P CA 0.498 63.594 63.100 -0.006 0.000 0.764 326 P CB 1.262 32.952 31.700 -0.016 0.000 0.825 327 T N -0.117 114.464 114.554 0.046 0.000 3.113 327 T HA 0.205 4.554 4.350 -0.001 0.000 0.256 327 T C 0.948 175.691 174.700 0.072 0.000 1.131 327 T CA 0.123 62.297 62.100 0.124 0.000 1.074 327 T CB 0.020 68.994 68.868 0.177 0.000 0.944 327 T HN 0.444 nan 8.240 nan 0.000 0.516 328 A N 3.016 125.854 122.820 0.030 0.000 2.802 328 A HA 0.591 4.910 4.320 -0.001 0.000 0.344 328 A C -1.649 175.972 177.584 0.063 0.000 1.215 328 A CA -1.475 50.592 52.037 0.050 0.000 0.821 328 A CB 0.948 19.979 19.000 0.050 0.000 1.099 328 A HN 0.179 nan 8.150 nan 0.000 0.479 329 P HA 0.205 nan 4.420 nan 0.000 0.245 329 P C 0.270 177.590 177.300 0.034 0.000 1.206 329 P CA 0.882 64.013 63.100 0.052 0.000 0.781 329 P CB 0.459 32.212 31.700 0.088 0.000 0.994 330 A N 0.189 123.051 122.820 0.069 0.000 2.520 330 A HA 0.675 4.995 4.320 -0.001 0.000 0.298 330 A C -1.189 176.463 177.584 0.113 0.000 1.051 330 A CA -0.657 51.391 52.037 0.018 0.000 0.690 330 A CB 0.950 19.955 19.000 0.008 0.000 1.281 330 A HN 0.083 nan 8.150 nan 0.000 0.402 331 F N 0.092 119.984 119.950 -0.097 0.000 2.588 331 F HA 0.873 5.399 4.527 -0.001 0.000 0.314 331 F C -0.079 175.622 175.800 -0.166 0.000 1.069 331 F CA -0.901 57.019 58.000 -0.134 0.000 0.931 331 F CB 1.758 40.670 39.000 -0.147 0.000 1.260 331 F HN 0.477 nan 8.300 nan 0.000 0.465 332 S N 2.353 118.047 115.700 -0.009 0.000 2.549 332 S HA 0.879 5.348 4.470 -0.001 0.000 0.297 332 S C -1.057 173.523 174.600 -0.034 0.000 1.115 332 S CA -0.511 57.623 58.200 -0.110 0.000 1.059 332 S CB 0.910 64.039 63.200 -0.119 0.000 1.046 332 S HN 0.683 nan 8.310 nan 0.000 0.506 333 L N 3.499 124.687 121.223 -0.059 0.000 2.376 333 L HA 0.662 5.002 4.340 -0.001 0.000 0.258 333 L C -1.426 175.512 176.870 0.113 0.000 1.013 333 L CA -1.139 53.703 54.840 0.004 0.000 0.822 333 L CB 2.031 44.029 42.059 -0.101 0.000 1.388 333 L HN 0.815 nan 8.230 nan 0.000 0.413 334 Y N -0.070 120.299 120.300 0.115 0.000 2.477 334 Y HA 0.833 5.383 4.550 -0.000 0.000 0.347 334 Y C -0.202 175.848 175.900 0.250 0.000 0.981 334 Y CA -1.550 56.641 58.100 0.151 0.000 1.033 334 Y CB 1.424 39.962 38.460 0.128 0.000 1.245 334 Y HN 0.621 nan 8.280 nan 0.000 0.455 335 A N 4.447 127.437 122.820 0.284 0.000 2.526 335 A HA 0.106 4.426 4.320 -0.001 0.000 0.267 335 A C 0.882 178.458 177.584 -0.013 0.000 1.095 335 A CA -0.114 51.956 52.037 0.055 0.000 0.775 335 A CB -0.127 18.935 19.000 0.104 0.000 1.036 335 A HN 0.986 nan 8.150 nan 0.000 0.510 336 K N 0.907 121.145 120.400 -0.271 0.000 2.152 336 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 336 K C 0.341 176.905 176.600 -0.060 0.000 1.048 336 K CA 1.244 57.455 56.287 -0.127 0.000 0.933 336 K CB 0.060 32.433 32.500 -0.212 0.000 0.721 336 K HN 0.777 nan 8.250 nan 0.000 0.447 337 E N 0.064 120.190 120.200 -0.124 0.000 2.458 337 E HA 0.146 4.495 4.350 -0.001 0.000 0.278 337 E C -1.406 175.148 176.600 -0.078 0.000 1.004 337 E CA -0.758 55.594 56.400 -0.080 0.000 0.823 337 E CB 1.021 30.666 29.700 -0.092 0.000 1.396 337 E HN -0.079 nan 8.360 nan 0.000 0.463 338 D N 0.822 121.196 120.400 -0.044 0.000 2.571 338 D HA 0.214 4.853 4.640 -0.001 0.000 0.231 338 D C -0.135 176.137 176.300 -0.045 0.000 1.133 338 D CA 1.288 55.272 54.000 -0.027 0.000 0.862 338 D CB 0.482 41.271 40.800 -0.018 0.000 1.179 338 D HN 0.219 nan 8.370 nan 0.000 0.474 339 T N 0.187 114.730 114.554 -0.018 0.000 2.733 339 T HA 0.427 4.777 4.350 -0.001 0.000 0.312 339 T C -1.745 172.977 174.700 0.038 0.000 1.590 339 T CA -0.675 61.413 62.100 -0.020 0.000 1.005 339 T CB 0.894 69.701 68.868 -0.101 0.000 1.528 339 T HN -0.011 nan 8.240 nan 0.000 0.496 340 V N 3.183 123.124 119.914 0.044 0.000 2.409 340 V HA 0.639 4.759 4.120 -0.001 0.000 0.291 340 V C -0.397 175.766 176.094 0.115 0.000 1.020 340 V CA -0.776 61.566 62.300 0.070 0.000 0.848 340 V CB 1.330 33.169 31.823 0.028 0.000 0.990 340 V HN 0.777 nan 8.190 nan 0.000 0.430 341 L N 4.680 126.004 121.223 0.167 0.000 2.289 341 L HA 0.769 5.108 4.340 -0.001 0.000 0.285 341 L C 1.107 178.082 176.870 0.175 0.000 1.049 341 L CA 1.302 56.260 54.840 0.197 0.000 0.804 341 L CB 1.151 43.335 42.059 0.208 0.000 1.195 341 L HN 0.931 nan 8.230 nan 0.000 0.428 342 G N 3.116 111.990 108.800 0.123 0.000 2.187 342 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.261 342 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.261 342 G C 1.070 175.974 174.900 0.007 0.000 1.000 342 G CA 0.736 45.886 45.100 0.085 0.000 0.718 342 G HN 2.008 nan 8.290 nan 0.000 0.519 343 G N -1.200 107.598 108.800 -0.003 0.000 2.212 343 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.266 343 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.266 343 G C 0.790 175.619 174.900 -0.118 0.000 0.978 343 G CA 1.454 46.527 45.100 -0.045 0.000 0.632 343 G HN 0.949 nan 8.290 nan 0.000 0.537 344 E N -1.589 118.471 120.200 -0.235 0.000 2.367 344 E HA 0.243 4.592 4.350 -0.001 0.000 0.204 344 E C -0.232 176.085 176.600 -0.472 0.000 0.840 344 E CA -0.031 56.085 56.400 -0.472 0.000 1.051 344 E CB 0.481 29.673 29.700 -0.846 0.000 1.051 344 E HN 0.483 nan 8.360 nan 0.000 0.509 345 Y N 3.086 123.396 120.300 0.017 0.000 2.595 345 Y HA 0.284 4.833 4.550 -0.001 0.000 0.336 345 Y C -2.239 173.677 175.900 0.027 0.000 0.996 345 Y CA -3.365 54.746 58.100 0.018 0.000 1.260 345 Y CB 0.264 38.731 38.460 0.011 0.000 1.108 345 Y HN -0.037 nan 8.280 nan 0.000 0.509 346 P HA 0.214 nan 4.420 nan 0.000 0.272 346 P C -0.582 176.781 177.300 0.106 0.000 1.223 346 P CA 0.087 63.240 63.100 0.088 0.000 0.784 346 P CB 1.760 33.491 31.700 0.051 0.000 0.923 347 L N 0.595 121.871 121.223 0.088 0.000 2.466 347 L HA 0.421 4.760 4.340 -0.001 0.000 0.258 347 L C 0.253 177.160 176.870 0.061 0.000 0.973 347 L CA -0.755 54.138 54.840 0.090 0.000 0.826 347 L CB 2.667 44.808 42.059 0.137 0.000 1.372 347 L HN 0.301 nan 8.230 nan 0.000 0.409 348 E N 1.386 121.619 120.200 0.054 0.000 2.212 348 E HA 0.260 4.610 4.350 -0.001 0.000 0.270 348 E C -0.869 175.758 176.600 0.046 0.000 0.956 348 E CA -0.919 55.502 56.400 0.036 0.000 0.825 348 E CB 2.570 32.286 29.700 0.027 0.000 1.167 348 E HN 0.342 nan 8.360 nan 0.000 0.400 349 K N 0.371 120.788 120.400 0.029 0.000 2.550 349 K HA -0.079 4.240 4.320 -0.001 0.000 0.280 349 K C 0.798 177.437 176.600 0.064 0.000 0.987 349 K CA 1.394 57.706 56.287 0.043 0.000 1.048 349 K CB 0.023 32.530 32.500 0.012 0.000 0.879 349 K HN 0.740 nan 8.250 nan 0.000 0.491 350 G N 2.947 111.827 108.800 0.134 0.000 2.299 350 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.237 350 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.237 350 G C -0.361 174.619 174.900 0.133 0.000 1.027 350 G CA 0.220 45.380 45.100 0.101 0.000 0.619 350 G HN 0.750 nan 8.290 nan 0.000 0.513 351 D N 2.425 122.899 120.400 0.123 0.000 2.472 351 D HA 0.507 5.146 4.640 -0.001 0.000 0.237 351 D C 0.773 177.142 176.300 0.115 0.000 1.141 351 D CA 1.122 55.179 54.000 0.095 0.000 0.875 351 D CB 0.627 41.472 40.800 0.076 0.000 1.192 351 D HN 0.945 nan 8.370 nan 0.000 0.450 352 E N 1.744 121.968 120.200 0.041 0.000 2.204 352 E HA 0.612 4.962 4.350 -0.001 0.000 0.276 352 E C -0.508 176.016 176.600 -0.125 0.000 0.974 352 E CA -0.674 55.724 56.400 -0.003 0.000 0.815 352 E CB 0.717 30.403 29.700 -0.023 0.000 1.119 352 E HN 0.429 nan 8.360 nan 0.000 0.393 353 L N 1.357 122.474 121.223 -0.176 0.000 2.386 353 L HA 0.728 5.067 4.340 -0.001 0.000 0.271 353 L C -0.295 176.336 176.870 -0.398 0.000 0.993 353 L CA -0.936 53.706 54.840 -0.330 0.000 0.819 353 L CB 2.139 43.969 42.059 -0.380 0.000 1.294 353 L HN 0.709 nan 8.230 nan 0.000 0.414 354 M N 2.836 122.098 119.600 -0.563 0.000 2.311 354 M HA 0.474 4.953 4.480 -0.001 0.000 0.325 354 M C -1.245 174.742 176.300 -0.521 0.000 1.061 354 M CA -0.372 54.591 55.300 -0.562 0.000 0.957 354 M CB 1.907 34.065 32.600 -0.737 0.000 1.646 354 M HN 0.248 nan 8.290 nan 0.000 0.434 355 V N 6.234 125.778 119.914 -0.616 0.000 2.353 355 V HA 0.222 4.341 4.120 -0.001 0.000 0.264 355 V C -0.307 175.532 176.094 -0.425 0.000 1.049 355 V CA -0.677 61.238 62.300 -0.641 0.000 0.896 355 V CB 0.756 31.858 31.823 -1.201 0.000 1.025 355 V HN 0.665 nan 8.190 nan 0.000 0.475 356 L N 6.885 127.978 121.223 -0.218 0.000 2.505 356 L HA 0.268 4.608 4.340 -0.001 0.000 0.279 356 L C 1.145 177.913 176.870 -0.171 0.000 1.211 356 L CA 0.766 55.539 54.840 -0.112 0.000 1.059 356 L CB -0.134 41.911 42.059 -0.022 0.000 1.340 356 L HN 0.558 nan 8.230 nan 0.000 0.447 357 I N 4.755 125.202 120.570 -0.205 0.000 2.226 357 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 357 I C -0.508 175.354 176.117 -0.425 0.000 1.100 357 I CA 0.998 62.103 61.300 -0.325 0.000 1.374 357 I CB -1.034 36.804 38.000 -0.270 0.000 1.057 357 I HN 0.507 nan 8.210 nan 0.000 0.413 358 P HA -0.184 nan 4.420 nan 0.000 0.218 358 P C 1.532 178.706 177.300 -0.210 0.000 1.149 358 P CA 1.189 64.135 63.100 -0.256 0.000 0.817 358 P CB 0.059 31.644 31.700 -0.191 0.000 0.785 359 Q N -0.531 119.188 119.800 -0.136 0.000 2.079 359 Q HA -0.119 4.220 4.340 -0.001 0.000 0.200 359 Q C 1.951 177.935 176.000 -0.028 0.000 0.974 359 Q CA 1.077 56.839 55.803 -0.068 0.000 0.840 359 Q CB -1.393 27.332 28.738 -0.021 0.000 0.898 359 Q HN 0.074 nan 8.270 nan 0.000 0.430 360 L N -0.009 121.177 121.223 -0.061 0.000 2.051 360 L HA -0.228 4.111 4.340 -0.001 0.000 0.214 360 L C 1.519 178.522 176.870 0.221 0.000 1.076 360 L CA 2.115 56.972 54.840 0.028 0.000 0.758 360 L CB -0.564 41.456 42.059 -0.064 0.000 0.890 360 L HN 0.433 nan 8.230 nan 0.000 0.433 361 H N -1.586 117.529 119.070 0.075 0.000 2.547 361 H HA 0.136 4.691 4.556 -0.000 0.000 0.266 361 H C 1.121 176.307 175.328 -0.237 0.000 0.988 361 H CA -0.033 56.009 56.048 -0.010 0.000 1.147 361 H CB 0.230 29.903 29.762 -0.149 0.000 1.365 361 H HN 0.327 nan 8.280 nan 0.000 0.589 362 R N 0.500 121.031 120.500 0.051 0.000 2.468 362 R HA 0.014 4.353 4.340 -0.001 0.000 0.280 362 R C -0.277 176.123 176.300 0.166 0.000 0.963 362 R CA -0.193 55.923 56.100 0.026 0.000 1.083 362 R CB 0.546 30.814 30.300 -0.053 0.000 1.200 362 R HN 0.121 nan 8.270 nan 0.000 0.541 363 D N 1.541 122.128 120.400 0.311 0.000 2.346 363 D HA 0.001 4.641 4.640 -0.001 0.000 0.260 363 D C 0.494 176.931 176.300 0.229 0.000 1.252 363 D CA 0.397 54.532 54.000 0.226 0.000 0.895 363 D CB 1.005 41.925 40.800 0.200 0.000 1.097 363 D HN -0.043 nan 8.370 nan 0.000 0.489 364 K N 1.208 121.689 120.400 0.134 0.000 2.148 364 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 364 K C 1.987 178.619 176.600 0.054 0.000 1.050 364 K CA 1.434 57.783 56.287 0.103 0.000 0.942 364 K CB 0.042 32.582 32.500 0.067 0.000 0.724 364 K HN 0.562 nan 8.250 nan 0.000 0.446 365 T N -0.515 114.057 114.554 0.030 0.000 2.897 365 T HA -0.101 4.249 4.350 -0.001 0.000 0.271 365 T C 1.659 176.316 174.700 -0.071 0.000 1.084 365 T CA 0.889 62.982 62.100 -0.012 0.000 1.123 365 T CB -0.070 68.795 68.868 -0.005 0.000 0.865 365 T HN -0.039 nan 8.240 nan 0.000 0.496 366 I N -1.272 119.229 120.570 -0.115 0.000 2.685 366 I HA 0.246 4.416 4.170 -0.001 0.000 0.251 366 I C 1.678 177.521 176.117 -0.456 0.000 1.102 366 I CA 0.377 61.465 61.300 -0.354 0.000 1.442 366 I CB -0.976 36.683 38.000 -0.568 0.000 1.194 366 I HN 0.342 nan 8.210 nan 0.000 0.448 367 W N 1.579 122.849 121.300 -0.050 0.000 3.211 367 W HA 0.460 5.119 4.660 -0.001 0.000 0.292 367 W C 1.301 177.776 176.519 -0.073 0.000 1.268 367 W CA 0.771 58.066 57.345 -0.083 0.000 1.702 367 W CB 0.028 29.439 29.460 -0.082 0.000 1.092 367 W HN 0.266 nan 8.180 nan 0.000 0.643 368 G N 1.843 110.709 108.800 0.109 0.000 2.698 368 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.225 368 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.225 368 G C 0.160 175.106 174.900 0.076 0.000 1.345 368 G CA -0.062 45.078 45.100 0.067 0.000 0.871 368 G HN 0.209 nan 8.290 nan 0.000 0.540 369 D N -0.664 119.765 120.400 0.048 0.000 2.328 369 D HA 0.199 4.838 4.640 -0.001 0.000 0.221 369 D C 0.426 176.747 176.300 0.035 0.000 1.072 369 D CA 0.686 54.710 54.000 0.039 0.000 0.850 369 D CB 0.382 41.199 40.800 0.028 0.000 0.922 369 D HN 0.323 nan 8.370 nan 0.000 0.516 370 D N 0.124 120.546 120.400 0.036 0.000 2.886 370 D HA 0.041 4.680 4.640 -0.001 0.000 0.355 370 D C 1.595 177.894 176.300 -0.001 0.000 1.274 370 D CA -0.256 53.757 54.000 0.021 0.000 0.836 370 D CB 1.347 42.160 40.800 0.022 0.000 1.109 370 D HN -0.004 nan 8.370 nan 0.000 0.488 371 V N -1.838 118.071 119.914 -0.007 0.000 2.970 371 V HA -0.032 4.087 4.120 -0.001 0.000 0.260 371 V C 1.485 177.509 176.094 -0.116 0.000 1.100 371 V CA 1.114 63.371 62.300 -0.072 0.000 1.122 371 V CB -0.025 31.773 31.823 -0.042 0.000 0.721 371 V HN 0.120 nan 8.190 nan 0.000 0.483 372 E N -0.085 120.087 120.200 -0.047 0.000 2.400 372 E HA 0.149 4.499 4.350 -0.001 0.000 0.195 372 E C 0.646 177.270 176.600 0.039 0.000 1.012 372 E CA 0.007 56.401 56.400 -0.010 0.000 0.875 372 E CB 0.103 29.828 29.700 0.042 0.000 0.859 372 E HN 0.639 nan 8.360 nan 0.000 0.498 373 E N 0.504 120.715 120.200 0.019 0.000 2.373 373 E HA 0.031 4.381 4.350 -0.001 0.000 0.267 373 E C -0.548 176.062 176.600 0.015 0.000 1.032 373 E CA -0.257 56.177 56.400 0.056 0.000 0.889 373 E CB 0.361 30.079 29.700 0.029 0.000 0.984 373 E HN -0.053 nan 8.360 nan 0.000 0.425 374 F N 3.704 123.607 119.950 -0.078 0.000 2.439 374 F HA 0.148 4.675 4.527 0.001 0.000 0.356 374 F C 0.230 175.981 175.800 -0.082 0.000 1.161 374 F CA -0.204 57.685 58.000 -0.185 0.000 1.151 374 F CB 0.147 39.061 39.000 -0.144 0.000 1.222 374 F HN 0.126 nan 8.300 nan 0.000 0.558 375 R N 7.194 127.390 120.500 -0.507 0.000 2.415 375 R HA 0.235 4.574 4.340 -0.001 0.000 0.292 375 R C -2.182 173.867 176.300 -0.419 0.000 1.295 375 R CA -1.516 54.385 56.100 -0.331 0.000 1.137 375 R CB 0.945 31.153 30.300 -0.154 0.000 1.135 375 R HN 0.342 nan 8.270 nan 0.000 0.560 376 P HA -0.162 nan 4.420 nan 0.000 0.218 376 P C 0.384 177.620 177.300 -0.108 0.000 1.148 376 P CA 1.072 63.929 63.100 -0.406 0.000 0.822 376 P CB 0.406 31.703 31.700 -0.672 0.000 0.784 377 E N -0.476 119.733 120.200 0.016 0.000 2.273 377 E HA -0.193 4.157 4.350 -0.001 0.000 0.198 377 E C 1.845 178.438 176.600 -0.012 0.000 1.002 377 E CA 0.817 57.259 56.400 0.070 0.000 0.828 377 E CB -0.679 29.076 29.700 0.093 0.000 0.747 377 E HN 0.274 nan 8.360 nan 0.000 0.491 378 R N -0.449 120.000 120.500 -0.083 0.000 2.154 378 R HA -0.160 4.180 4.340 -0.001 0.000 0.248 378 R C 1.011 177.100 176.300 -0.353 0.000 1.155 378 R CA 1.252 57.232 56.100 -0.199 0.000 0.979 378 R CB -0.381 29.742 30.300 -0.294 0.000 0.869 378 R HN 0.235 nan 8.270 nan 0.000 0.452 379 F N 0.418 120.296 119.950 -0.120 0.000 2.664 379 F HA 0.065 4.591 4.527 -0.001 0.000 0.301 379 F C 1.894 177.653 175.800 -0.068 0.000 1.126 379 F CA -0.124 57.800 58.000 -0.127 0.000 1.373 379 F CB 0.139 39.013 39.000 -0.209 0.000 1.042 379 F HN -0.037 nan 8.300 nan 0.000 0.535 380 E N 1.023 121.249 120.200 0.044 0.000 2.085 380 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 380 E C 0.294 176.914 176.600 0.035 0.000 0.994 380 E CA 1.313 57.745 56.400 0.053 0.000 0.801 380 E CB -0.024 29.696 29.700 0.034 0.000 0.743 380 E HN 0.048 nan 8.360 nan 0.000 0.453 381 N N 0.119 118.817 118.700 -0.003 0.000 2.804 381 N HA 0.160 4.899 4.740 -0.001 0.000 0.251 381 N C -2.288 173.207 175.510 -0.025 0.000 1.250 381 N CA -1.224 51.821 53.050 -0.008 0.000 0.820 381 N CB 1.509 39.980 38.487 -0.027 0.000 1.156 381 N HN 0.033 nan 8.380 nan 0.000 0.512 382 P HA -0.181 nan 4.420 nan 0.000 0.216 382 P C 1.317 178.612 177.300 -0.008 0.000 1.154 382 P CA 1.415 64.536 63.100 0.034 0.000 0.865 382 P CB 0.281 32.046 31.700 0.109 0.000 0.789 383 S N -0.220 115.478 115.700 -0.003 0.000 2.420 383 S HA -0.158 4.312 4.470 -0.001 0.000 0.237 383 S C 1.948 176.518 174.600 -0.051 0.000 1.023 383 S CA 1.262 59.453 58.200 -0.016 0.000 0.991 383 S CB -1.248 61.948 63.200 -0.007 0.000 0.792 383 S HN 0.222 nan 8.310 nan 0.000 0.488 384 A N 0.468 123.241 122.820 -0.079 0.000 2.251 384 A HA 0.437 4.756 4.320 -0.001 0.000 0.209 384 A C 0.626 178.101 177.584 -0.182 0.000 1.187 384 A CA -0.248 51.721 52.037 -0.113 0.000 0.823 384 A CB -0.490 18.444 19.000 -0.109 0.000 0.846 384 A HN 0.508 nan 8.150 nan 0.000 0.486 385 I N 1.678 122.131 120.570 -0.195 0.000 2.416 385 I HA 0.204 4.374 4.170 -0.001 0.000 0.288 385 I C -1.914 174.091 176.117 -0.188 0.000 1.051 385 I CA -1.957 59.170 61.300 -0.288 0.000 1.375 385 I CB 0.949 38.779 38.000 -0.283 0.000 1.407 385 I HN 0.076 nan 8.210 nan 0.000 0.516 386 P HA -0.113 nan 4.420 nan 0.000 0.271 386 P C -0.811 176.440 177.300 -0.081 0.000 1.228 386 P CA -0.246 62.773 63.100 -0.133 0.000 0.797 386 P CB 0.274 31.888 31.700 -0.144 0.000 0.914 387 Q N 2.105 121.855 119.800 -0.084 0.000 2.286 387 Q HA 0.045 4.385 4.340 -0.001 0.000 0.257 387 Q C -0.283 175.647 176.000 -0.115 0.000 0.941 387 Q CA -0.195 55.504 55.803 -0.174 0.000 0.912 387 Q CB -0.101 28.494 28.738 -0.238 0.000 1.192 387 Q HN 0.626 nan 8.270 nan 0.000 0.410 388 H N 1.227 120.365 119.070 0.115 0.000 2.992 388 H HA -0.233 4.323 4.556 0.000 0.000 0.266 388 H C 0.567 175.994 175.328 0.164 0.000 1.200 388 H CA 0.735 56.863 56.048 0.134 0.000 1.135 388 H CB -1.588 28.230 29.762 0.093 0.000 1.282 388 H HN 0.739 nan 8.280 nan 0.000 0.351 389 A N -0.053 122.917 122.820 0.249 0.000 2.044 389 A HA 0.254 4.573 4.320 -0.001 0.000 0.213 389 A C 0.472 178.446 177.584 0.650 0.000 1.169 389 A CA 0.663 52.877 52.037 0.295 0.000 0.724 389 A CB 0.410 19.409 19.000 -0.002 0.000 0.840 389 A HN 0.263 nan 8.150 nan 0.000 0.463 390 F N 0.786 120.991 119.950 0.426 0.000 2.513 390 F HA 0.497 5.024 4.527 0.001 0.000 0.358 390 F C -0.156 175.926 175.800 0.471 0.000 1.118 390 F CA -0.976 57.315 58.000 0.486 0.000 1.037 390 F CB 1.143 40.405 39.000 0.436 0.000 1.276 390 F HN -0.102 nan 8.300 nan 0.000 0.446 391 K N 7.032 127.617 120.400 0.309 0.000 3.239 391 K HA 0.218 4.537 4.320 -0.001 0.000 0.204 391 K C -2.150 174.407 176.600 -0.072 0.000 1.126 391 K CA -1.164 55.184 56.287 0.103 0.000 0.948 391 K CB 0.794 33.451 32.500 0.263 0.000 0.818 391 K HN 0.312 nan 8.250 nan 0.000 0.480 392 P HA -0.065 nan 4.420 nan 0.000 0.233 392 P C 0.244 177.200 177.300 -0.573 0.000 1.167 392 P CA 0.711 63.542 63.100 -0.447 0.000 0.770 392 P CB 0.065 31.342 31.700 -0.705 0.000 0.837 393 F N -0.070 119.806 119.950 -0.123 0.000 2.647 393 F HA 0.444 4.970 4.527 -0.002 0.000 0.300 393 F C 1.754 177.435 175.800 -0.198 0.000 1.106 393 F CA 0.425 58.361 58.000 -0.107 0.000 1.313 393 F CB -0.158 38.806 39.000 -0.060 0.000 1.007 393 F HN 0.038 nan 8.300 nan 0.000 0.536 394 G N 1.417 110.085 108.800 -0.221 0.000 2.542 394 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.235 394 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.235 394 G C -0.962 173.678 174.900 -0.433 0.000 1.286 394 G CA -0.372 44.278 45.100 -0.750 0.000 0.904 394 G HN 0.457 nan 8.290 nan 0.000 0.577 395 N N -0.180 118.238 118.700 -0.469 0.000 2.264 395 N HA 0.685 5.424 4.740 -0.001 0.000 0.288 395 N C 0.581 176.037 175.510 -0.091 0.000 1.094 395 N CA 1.694 54.658 53.050 -0.143 0.000 0.817 395 N CB 1.558 40.009 38.487 -0.059 0.000 1.604 395 N HN 2.457 nan 8.380 nan 0.000 0.473 396 G N 1.943 110.750 108.800 0.013 0.000 2.528 396 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.262 396 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.262 396 G C 0.570 175.474 174.900 0.007 0.000 1.200 396 G CA 0.624 45.737 45.100 0.022 0.000 0.951 396 G HN 0.797 nan 8.290 nan 0.000 0.566 397 Q N -0.279 119.511 119.800 -0.015 0.000 2.369 397 Q HA 0.122 4.462 4.340 -0.001 0.000 0.206 397 Q C 1.907 177.872 176.000 -0.059 0.000 0.963 397 Q CA 1.200 57.009 55.803 0.009 0.000 0.894 397 Q CB 0.071 28.834 28.738 0.040 0.000 0.965 397 Q HN 0.420 nan 8.270 nan 0.000 0.475 398 R N 0.844 121.225 120.500 -0.198 0.000 2.388 398 R HA 0.375 4.715 4.340 -0.001 0.000 0.247 398 R C 0.329 176.512 176.300 -0.195 0.000 0.931 398 R CA 0.372 56.310 56.100 -0.270 0.000 1.082 398 R CB -0.209 29.833 30.300 -0.431 0.000 1.135 398 R HN 0.305 nan 8.270 nan 0.000 0.525 399 A N 0.659 123.412 122.820 -0.111 0.000 2.455 399 A HA -0.041 4.279 4.320 -0.001 0.000 0.244 399 A C 0.405 177.977 177.584 -0.020 0.000 1.099 399 A CA -0.246 51.741 52.037 -0.083 0.000 0.786 399 A CB 0.179 19.176 19.000 -0.006 0.000 1.051 399 A HN 0.469 nan 8.150 nan 0.000 0.508 400 C N 1.834 121.154 119.300 0.034 0.000 2.519 400 C HA 0.055 4.515 4.460 -0.001 0.000 0.402 400 C C 1.822 176.795 174.990 -0.028 0.000 1.475 400 C CA 0.464 59.517 59.018 0.058 0.000 1.504 400 C CB -2.139 25.737 27.740 0.226 0.000 2.454 400 C HN 0.754 nan 8.230 nan 0.000 0.615 401 I N 4.621 125.149 120.570 -0.070 0.000 2.394 401 I HA 0.047 4.217 4.170 -0.001 0.000 0.251 401 I C 2.040 177.853 176.117 -0.506 0.000 1.136 401 I CA 1.816 63.007 61.300 -0.181 0.000 1.425 401 I CB -0.042 37.890 38.000 -0.113 0.000 1.079 401 I HN 0.874 nan 8.210 nan 0.000 0.425 402 G N -0.094 108.428 108.800 -0.463 0.000 3.383 402 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.251 402 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.251 402 G C 1.124 175.980 174.900 -0.074 0.000 1.203 402 G CA -0.122 44.736 45.100 -0.403 0.000 0.852 402 G HN 0.450 nan 8.290 nan 0.000 0.531 403 Q N -0.046 119.629 119.800 -0.208 0.000 2.030 403 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 403 Q C 2.321 178.182 176.000 -0.230 0.000 0.986 403 Q CA 1.940 57.429 55.803 -0.522 0.000 0.843 403 Q CB 0.028 28.295 28.738 -0.785 0.000 0.904 403 Q HN 0.468 nan 8.270 nan 0.000 0.420 404 Q N -0.494 119.290 119.800 -0.026 0.000 2.172 404 Q HA -0.071 4.269 4.340 -0.001 0.000 0.200 404 Q C 1.612 177.772 176.000 0.267 0.000 0.964 404 Q CA 1.207 57.078 55.803 0.113 0.000 0.855 404 Q CB -0.286 28.545 28.738 0.155 0.000 0.918 404 Q HN 0.378 nan 8.270 nan 0.000 0.444 405 F N 1.066 121.160 119.950 0.240 0.000 2.069 405 F HA -0.260 4.267 4.527 -0.001 0.000 0.298 405 F C 2.110 178.053 175.800 0.237 0.000 1.113 405 F CA 1.536 59.717 58.000 0.302 0.000 1.214 405 F CB -0.581 38.647 39.000 0.380 0.000 0.978 405 F HN 0.089 nan 8.300 nan 0.000 0.474 406 A N 0.398 123.497 122.820 0.466 0.000 1.883 406 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 406 A C 2.298 180.031 177.584 0.249 0.000 1.186 406 A CA 2.078 54.337 52.037 0.370 0.000 0.624 406 A CB -1.262 17.957 19.000 0.366 0.000 0.822 406 A HN 0.496 nan 8.150 nan 0.000 0.444 407 L N -2.031 119.311 121.223 0.199 0.000 2.109 407 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 407 L C 2.628 179.557 176.870 0.098 0.000 1.086 407 L CA 1.679 56.610 54.840 0.152 0.000 0.760 407 L CB -0.639 41.491 42.059 0.118 0.000 0.910 407 L HN 0.644 nan 8.230 nan 0.000 0.437 408 H N 0.152 119.244 119.070 0.036 0.000 2.293 408 H HA -0.221 4.334 4.556 -0.001 0.000 0.300 408 H C 2.267 177.582 175.328 -0.022 0.000 1.082 408 H CA 2.131 58.172 56.048 -0.011 0.000 1.308 408 H CB 0.186 29.940 29.762 -0.014 0.000 1.375 408 H HN 0.286 nan 8.280 nan 0.000 0.495 409 E N -0.075 120.139 120.200 0.023 0.000 2.038 409 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 409 E C 2.288 178.896 176.600 0.014 0.000 1.000 409 E CA 1.202 57.594 56.400 -0.013 0.000 0.803 409 E CB -0.317 29.389 29.700 0.011 0.000 0.750 409 E HN 0.575 nan 8.360 nan 0.000 0.448 410 A N 0.203 123.063 122.820 0.067 0.000 1.902 410 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 410 A C 2.418 180.028 177.584 0.043 0.000 1.181 410 A CA 2.103 54.191 52.037 0.085 0.000 0.623 410 A CB -1.022 18.059 19.000 0.134 0.000 0.818 410 A HN 0.390 nan 8.150 nan 0.000 0.443 411 T N 0.240 114.791 114.554 -0.005 0.000 2.746 411 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 411 T C 1.843 176.509 174.700 -0.057 0.000 1.039 411 T CA 1.520 63.600 62.100 -0.034 0.000 1.142 411 T CB -0.430 68.387 68.868 -0.085 0.000 0.866 411 T HN 0.364 nan 8.240 nan 0.000 0.444 412 L N 1.491 122.634 121.223 -0.135 0.000 1.989 412 L HA -0.061 4.279 4.340 -0.001 0.000 0.211 412 L C 2.435 179.302 176.870 -0.006 0.000 1.071 412 L CA 1.706 56.489 54.840 -0.095 0.000 0.749 412 L CB -0.950 41.020 42.059 -0.149 0.000 0.890 412 L HN 0.085 nan 8.230 nan 0.000 0.431 413 V N -0.563 119.356 119.914 0.008 0.000 2.295 413 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 413 V C 2.547 178.693 176.094 0.086 0.000 1.049 413 V CA 1.655 63.979 62.300 0.039 0.000 1.024 413 V CB -0.760 31.088 31.823 0.042 0.000 0.648 413 V HN 0.495 nan 8.190 nan 0.000 0.447 414 L N 1.404 122.682 121.223 0.092 0.000 2.012 414 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 414 L C 2.414 179.373 176.870 0.148 0.000 1.073 414 L CA 2.498 57.413 54.840 0.125 0.000 0.748 414 L CB -1.518 40.609 42.059 0.113 0.000 0.891 414 L HN 0.313 nan 8.230 nan 0.000 0.431 415 G N -1.035 107.831 108.800 0.110 0.000 2.440 415 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.218 415 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.218 415 G C 1.563 176.546 174.900 0.138 0.000 1.154 415 G CA 1.174 46.341 45.100 0.112 0.000 0.767 415 G HN 0.433 nan 8.290 nan 0.000 0.552 416 M N -0.328 119.363 119.600 0.152 0.000 2.229 416 M HA 0.110 4.589 4.480 -0.001 0.000 0.264 416 M C 2.678 179.199 176.300 0.368 0.000 1.063 416 M CA 1.049 56.489 55.300 0.232 0.000 1.114 416 M CB -0.263 32.461 32.600 0.207 0.000 1.387 416 M HN 0.196 nan 8.290 nan 0.000 0.420 417 M N 0.085 119.913 119.600 0.381 0.000 2.080 417 M HA -0.209 4.270 4.480 -0.001 0.000 0.260 417 M C 2.012 178.746 176.300 0.723 0.000 1.068 417 M CA 1.707 57.402 55.300 0.659 0.000 1.109 417 M CB -0.421 32.509 32.600 0.550 0.000 1.342 417 M HN 0.263 nan 8.290 nan 0.000 0.405 418 L N -0.575 120.924 121.223 0.459 0.000 2.156 418 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 418 L C 2.478 179.486 176.870 0.229 0.000 1.095 418 L CA 0.970 56.047 54.840 0.394 0.000 0.770 418 L CB -0.677 41.547 42.059 0.275 0.000 0.914 418 L HN 0.288 nan 8.230 nan 0.000 0.439 419 K N -0.374 120.094 120.400 0.112 0.000 2.032 419 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 419 K C 2.091 178.546 176.600 -0.241 0.000 1.048 419 K CA 1.418 57.641 56.287 -0.107 0.000 0.927 419 K CB -0.022 32.318 32.500 -0.267 0.000 0.712 419 K HN 0.347 nan 8.250 nan 0.000 0.441 420 H N -1.601 117.460 119.070 -0.014 0.000 2.551 420 H HA 0.136 4.691 4.556 -0.000 0.000 0.266 420 H C -0.286 174.635 175.328 -0.679 0.000 0.964 420 H CA 0.603 56.419 56.048 -0.386 0.000 1.180 420 H CB 0.284 29.702 29.762 -0.574 0.000 1.408 420 H HN 0.045 nan 8.280 nan 0.000 0.563 421 F N -0.232 119.744 119.950 0.044 0.000 2.645 421 F HA 0.285 4.811 4.527 -0.001 0.000 0.310 421 F C -0.371 175.257 175.800 -0.287 0.000 1.102 421 F CA -1.225 56.649 58.000 -0.211 0.000 0.952 421 F CB 1.710 40.394 39.000 -0.527 0.000 1.326 421 F HN -0.261 nan 8.300 nan 0.000 0.456 422 D N 1.037 121.360 120.400 -0.128 0.000 2.192 422 D HA 0.417 5.057 4.640 -0.001 0.000 0.246 422 D C -1.193 174.946 176.300 -0.268 0.000 1.042 422 D CA -0.092 53.857 54.000 -0.084 0.000 0.847 422 D CB 2.018 42.816 40.800 -0.002 0.000 1.186 422 D HN 0.136 nan 8.370 nan 0.000 0.461 423 F N 0.894 120.894 119.950 0.083 0.000 2.450 423 F HA 0.251 4.777 4.527 -0.001 0.000 0.332 423 F C 0.846 176.654 175.800 0.014 0.000 1.093 423 F CA -0.676 57.335 58.000 0.019 0.000 1.003 423 F CB 1.670 40.687 39.000 0.028 0.000 1.151 423 F HN 0.117 nan 8.300 nan 0.000 0.474 424 E N 1.932 122.218 120.200 0.143 0.000 2.199 424 E HA 0.118 4.468 4.350 -0.001 0.000 0.265 424 E C -1.405 175.290 176.600 0.158 0.000 0.882 424 E CA -0.707 55.761 56.400 0.114 0.000 0.759 424 E CB 1.304 31.037 29.700 0.055 0.000 1.148 424 E HN 0.544 nan 8.360 nan 0.000 0.412 425 D N 3.497 123.988 120.400 0.153 0.000 2.608 425 D HA -0.009 4.630 4.640 -0.001 0.000 0.224 425 D C 0.967 177.350 176.300 0.137 0.000 1.123 425 D CA 0.078 54.178 54.000 0.168 0.000 1.030 425 D CB -0.290 40.584 40.800 0.122 0.000 1.093 425 D HN 0.633 nan 8.370 nan 0.000 0.497 426 H N -0.851 118.229 119.070 0.017 0.000 2.524 426 H HA -0.033 4.523 4.556 -0.001 0.000 0.282 426 H C 1.316 176.642 175.328 -0.003 0.000 1.016 426 H CA 1.313 57.359 56.048 -0.002 0.000 1.270 426 H CB 0.088 29.834 29.762 -0.027 0.000 1.394 426 H HN 0.191 nan 8.280 nan 0.000 0.568 427 T N -2.935 111.325 114.554 -0.490 0.000 3.105 427 T HA 0.057 4.406 4.350 -0.001 0.000 0.253 427 T C 0.543 175.179 174.700 -0.107 0.000 1.047 427 T CA -0.011 61.894 62.100 -0.326 0.000 0.944 427 T CB -0.521 68.126 68.868 -0.368 0.000 1.016 427 T HN 0.475 nan 8.240 nan 0.000 0.544 428 N N 1.108 119.784 118.700 -0.039 0.000 2.714 428 N HA -0.237 4.503 4.740 -0.001 0.000 0.253 428 N C -0.508 175.020 175.510 0.031 0.000 1.024 428 N CA 0.193 53.245 53.050 0.004 0.000 0.726 428 N CB -2.316 36.159 38.487 -0.020 0.000 0.908 428 N HN 0.790 nan 8.380 nan 0.000 0.542 429 Y N 0.806 121.102 120.300 -0.006 0.000 2.805 429 Y HA 0.020 4.570 4.550 -0.001 0.000 0.331 429 Y C 0.755 176.679 175.900 0.040 0.000 1.241 429 Y CA 0.403 58.524 58.100 0.036 0.000 1.546 429 Y CB 0.386 38.956 38.460 0.183 0.000 1.248 429 Y HN 0.312 nan 8.280 nan 0.000 0.559 430 E N 6.791 126.612 120.200 -0.632 0.000 2.146 430 E HA 0.231 4.581 4.350 -0.001 0.000 0.282 430 E C -1.217 174.758 176.600 -1.043 0.000 0.989 430 E CA -1.128 54.922 56.400 -0.584 0.000 0.799 430 E CB 0.740 30.233 29.700 -0.346 0.000 1.088 430 E HN 0.741 nan 8.360 nan 0.000 0.397 431 L N 4.820 125.649 121.223 -0.656 0.000 2.584 431 L HA 0.058 4.397 4.340 -0.001 0.000 0.272 431 L C -0.802 175.783 176.870 -0.476 0.000 1.195 431 L CA 1.064 55.510 54.840 -0.656 0.000 0.920 431 L CB 0.448 42.163 42.059 -0.574 0.000 1.173 431 L HN 0.537 nan 8.230 nan 0.000 0.489 432 D N 5.154 125.341 120.400 -0.356 0.000 2.473 432 D HA 0.325 4.964 4.640 -0.001 0.000 0.253 432 D C -0.849 175.327 176.300 -0.205 0.000 1.233 432 D CA -0.216 53.646 54.000 -0.229 0.000 0.908 432 D CB 0.626 41.333 40.800 -0.155 0.000 1.170 432 D HN 0.454 nan 8.370 nan 0.000 0.558 433 I N 3.739 124.155 120.570 -0.257 0.000 2.291 433 I HA 0.206 4.376 4.170 -0.001 0.000 0.290 433 I C 0.604 176.622 176.117 -0.164 0.000 1.050 433 I CA -0.694 60.449 61.300 -0.263 0.000 1.245 433 I CB 0.831 38.560 38.000 -0.452 0.000 1.405 433 I HN 0.186 nan 8.210 nan 0.000 0.478 434 K N 6.884 127.209 120.400 -0.125 0.000 2.249 434 K HA 0.297 4.616 4.320 -0.001 0.000 0.280 434 K C -0.482 176.085 176.600 -0.056 0.000 1.033 434 K CA -0.322 55.916 56.287 -0.081 0.000 0.946 434 K CB 0.862 33.321 32.500 -0.069 0.000 1.005 434 K HN 0.523 nan 8.250 nan 0.000 0.469 435 E N 2.461 122.638 120.200 -0.038 0.000 2.176 435 E HA 0.143 4.492 4.350 -0.001 0.000 0.267 435 E C -0.895 175.702 176.600 -0.005 0.000 0.893 435 E CA -0.601 55.790 56.400 -0.014 0.000 0.761 435 E CB 1.846 31.539 29.700 -0.013 0.000 1.133 435 E HN 0.697 nan 8.360 nan 0.000 0.409 436 T N 1.260 115.817 114.554 0.006 0.000 3.741 436 T HA 0.325 4.675 4.350 -0.001 0.000 0.242 436 T C 0.721 175.439 174.700 0.029 0.000 1.042 436 T CA -0.255 61.854 62.100 0.014 0.000 1.278 436 T CB -0.429 68.444 68.868 0.009 0.000 0.994 436 T HN 0.721 nan 8.240 nan 0.000 0.594 437 L N -1.067 120.179 121.223 0.037 0.000 3.965 437 L HA -0.219 4.121 4.340 -0.001 0.000 0.054 437 L C 0.331 177.229 176.870 0.046 0.000 4.217 437 L CA 1.358 56.229 54.840 0.051 0.000 0.722 437 L CB -2.585 39.510 42.059 0.060 0.000 3.465 437 L HN 0.567 nan 8.230 nan 0.000 0.992 438 T N 1.338 115.909 114.554 0.029 0.000 2.795 438 T HA 0.529 4.879 4.350 -0.001 0.000 0.314 438 T C 0.148 174.877 174.700 0.049 0.000 1.069 438 T CA -0.046 62.073 62.100 0.032 0.000 1.071 438 T CB 0.761 69.626 68.868 -0.006 0.000 0.988 438 T HN 0.520 nan 8.240 nan 0.000 0.543 439 L N 1.683 122.966 121.223 0.101 0.000 2.329 439 L HA 0.671 5.011 4.340 -0.001 0.000 0.279 439 L C 0.066 177.029 176.870 0.155 0.000 1.014 439 L CA -1.078 53.850 54.840 0.146 0.000 0.814 439 L CB 1.701 43.911 42.059 0.251 0.000 1.257 439 L HN 0.894 nan 8.230 nan 0.000 0.424 440 K N 1.853 122.236 120.400 -0.029 0.000 2.527 440 K HA 0.579 4.899 4.320 -0.001 0.000 0.260 440 K C -2.991 173.330 176.600 -0.466 0.000 0.937 440 K CA -1.925 54.179 56.287 -0.304 0.000 0.826 440 K CB 2.311 34.700 32.500 -0.186 0.000 1.359 440 K HN 0.095 nan 8.250 nan 0.000 0.434 441 P HA 0.055 nan 4.420 nan 0.000 0.273 441 P C -0.884 176.275 177.300 -0.235 0.000 1.428 441 P CA 0.025 62.795 63.100 -0.549 0.000 0.995 441 P CB 0.610 31.836 31.700 -0.790 0.000 1.286 442 E N 2.748 122.878 120.200 -0.118 0.000 2.417 442 E HA 0.216 4.566 4.350 -0.001 0.000 0.261 442 E C 1.131 177.768 176.600 0.061 0.000 1.000 442 E CA 0.556 56.931 56.400 -0.041 0.000 0.919 442 E CB -0.345 29.331 29.700 -0.040 0.000 0.955 442 E HN 0.741 nan 8.360 nan 0.000 0.455 443 G N 4.196 112.996 108.800 -0.001 0.000 2.159 443 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.256 443 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.256 443 G C -0.093 174.709 174.900 -0.164 0.000 0.977 443 G CA 0.017 45.128 45.100 0.019 0.000 0.652 443 G HN 0.558 nan 8.290 nan 0.000 0.531 444 F N 2.389 121.944 119.950 -0.658 0.000 2.541 444 F HA 0.496 5.022 4.527 -0.001 0.000 0.378 444 F C 0.628 176.139 175.800 -0.482 0.000 1.068 444 F CA -0.732 56.619 58.000 -1.082 0.000 1.199 444 F CB 0.695 39.155 39.000 -0.899 0.000 1.091 444 F HN 0.591 nan 8.300 nan 0.000 0.555 445 V N 5.841 125.443 119.914 -0.520 0.000 2.914 445 V HA 0.929 5.048 4.120 -0.001 0.000 0.314 445 V C -0.750 175.118 176.094 -0.376 0.000 1.084 445 V CA -0.543 61.533 62.300 -0.372 0.000 0.963 445 V CB 1.098 32.864 31.823 -0.095 0.000 1.025 445 V HN 0.916 nan 8.190 nan 0.000 0.432 446 V N -0.173 119.576 119.914 -0.275 0.000 3.206 446 V HA 0.734 4.854 4.120 -0.001 0.000 0.305 446 V C -0.913 175.032 176.094 -0.248 0.000 1.257 446 V CA -1.060 61.154 62.300 -0.143 0.000 1.057 446 V CB 2.085 33.749 31.823 -0.264 0.000 1.075 446 V HN 1.017 nan 8.190 nan 0.000 0.443 447 K N 0.805 121.066 120.400 -0.231 0.000 2.259 447 K HA 0.871 5.190 4.320 -0.001 0.000 0.252 447 K C -0.758 175.677 176.600 -0.274 0.000 0.936 447 K CA -0.359 55.725 56.287 -0.337 0.000 0.810 447 K CB 2.197 34.476 32.500 -0.368 0.000 1.143 447 K HN 1.184 nan 8.250 nan 0.000 0.427 448 A N 1.852 124.433 122.820 -0.398 0.000 2.285 448 A HA 0.552 4.871 4.320 -0.001 0.000 0.310 448 A C -0.535 176.913 177.584 -0.227 0.000 1.266 448 A CA -0.788 50.930 52.037 -0.531 0.000 0.832 448 A CB 0.697 19.125 19.000 -0.954 0.000 1.163 448 A HN 0.662 nan 8.150 nan 0.000 0.499 449 K N 1.628 121.944 120.400 -0.140 0.000 2.262 449 K HA 0.622 4.942 4.320 -0.001 0.000 0.282 449 K C 0.363 177.012 176.600 0.083 0.000 1.066 449 K CA 0.081 56.361 56.287 -0.011 0.000 0.901 449 K CB 0.896 33.374 32.500 -0.035 0.000 1.089 449 K HN 1.139 nan 8.250 nan 0.000 0.476 450 S N 1.381 117.161 115.700 0.132 0.000 2.560 450 S HA 0.072 4.542 4.470 -0.001 0.000 0.284 450 S C 0.626 175.178 174.600 -0.080 0.000 1.327 450 S CA 0.055 58.250 58.200 -0.009 0.000 1.055 450 S CB 0.314 63.508 63.200 -0.010 0.000 0.868 450 S HN 0.623 nan 8.310 nan 0.000 0.506 451 K N 2.108 122.415 120.400 -0.156 0.000 2.387 451 K HA 0.166 4.486 4.320 -0.001 0.000 0.198 451 K C -0.155 176.398 176.600 -0.078 0.000 1.022 451 K CA -0.222 56.008 56.287 -0.095 0.000 1.128 451 K CB 0.177 32.618 32.500 -0.099 0.000 0.853 451 K HN 0.496 nan 8.250 nan 0.000 0.523 452 K N 0.228 120.576 120.400 -0.087 0.000 3.192 452 K HA -0.175 4.144 4.320 -0.001 0.000 0.278 452 K C -0.675 175.907 176.600 -0.031 0.000 1.164 452 K CA 0.745 57.000 56.287 -0.053 0.000 0.816 452 K CB -2.488 29.991 32.500 -0.035 0.000 1.256 452 K HN 0.249 nan 8.250 nan 0.000 0.497 453 I N 1.862 122.429 120.570 -0.005 0.000 2.312 453 I HA 0.159 4.328 4.170 -0.001 0.000 0.291 453 I C -1.774 174.404 176.117 0.101 0.000 1.031 453 I CA -2.109 59.218 61.300 0.045 0.000 1.293 453 I CB 0.801 38.796 38.000 -0.009 0.000 1.403 453 I HN -0.170 nan 8.210 nan 0.000 0.484 454 P HA 0.037 nan 4.420 nan 0.000 0.265 454 P C -0.518 176.812 177.300 0.049 0.000 1.193 454 P CA -0.067 63.045 63.100 0.021 0.000 0.765 454 P CB 0.421 32.127 31.700 0.010 0.000 0.823 455 L N 1.969 123.180 121.223 -0.020 0.000 2.472 455 L HA 0.532 4.872 4.340 -0.001 0.000 0.256 455 L C 1.385 178.252 176.870 -0.004 0.000 1.111 455 L CA -0.074 54.749 54.840 -0.028 0.000 0.800 455 L CB -0.040 41.955 42.059 -0.107 0.000 1.286 455 L HN 0.455 nan 8.230 nan 0.000 0.479 456 G N 0.000 108.801 108.800 0.001 0.000 5.446 456 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 456 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 456 G CA 0.000 45.105 45.100 0.009 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925