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 2qvs_1_E DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWET PSQNTAQLDQ FDRIKTLGTG SFGRVMLVKH DATA SEQUENCE KESGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY VAGGEMFSHL RRIGRFSEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL LIDQQGYIQV TDFGFAKRVK GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFXXXX XXXXXXXXXE EEIRVXINEK CGKEFTEF 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.615 176.600 0.026 0.000 1.382 13 E CA 0.000 56.408 56.400 0.013 0.000 0.976 13 E CB 0.000 29.701 29.700 0.001 0.000 0.812 14 S N 0.116 115.834 115.700 0.030 0.000 2.442 14 S HA -0.145 4.323 4.470 -0.003 0.000 0.236 14 S C 1.971 176.612 174.600 0.069 0.000 1.007 14 S CA 1.371 59.602 58.200 0.052 0.000 0.965 14 S CB -0.295 62.934 63.200 0.049 0.000 0.773 14 S HN 0.430 nan 8.310 nan 0.000 0.504 15 V N 0.819 120.748 119.914 0.025 0.000 2.282 15 V HA -0.254 3.865 4.120 -0.003 0.000 0.249 15 V C 2.031 178.177 176.094 0.088 0.000 1.057 15 V CA 1.711 64.024 62.300 0.022 0.000 1.032 15 V CB -0.993 30.813 31.823 -0.030 0.000 0.645 15 V HN 0.251 nan 8.190 nan 0.000 0.447 16 K N 0.567 121.002 120.400 0.059 0.000 2.057 16 K HA -0.096 4.223 4.320 -0.003 0.000 0.207 16 K C 2.076 178.726 176.600 0.083 0.000 1.049 16 K CA 1.625 57.948 56.287 0.061 0.000 0.931 16 K CB -0.595 31.925 32.500 0.034 0.000 0.714 16 K HN 0.527 nan 8.250 nan 0.000 0.440 17 E N 0.150 120.401 120.200 0.085 0.000 2.021 17 E HA -0.187 4.161 4.350 -0.003 0.000 0.200 17 E C 1.709 178.372 176.600 0.105 0.000 1.015 17 E CA 1.418 57.868 56.400 0.083 0.000 0.824 17 E CB -0.421 29.330 29.700 0.084 0.000 0.762 17 E HN 0.245 nan 8.360 nan 0.000 0.454 18 F N 0.742 120.699 119.950 0.011 0.000 2.043 18 F HA -0.253 4.272 4.527 -0.003 0.000 0.297 18 F C 1.945 177.781 175.800 0.060 0.000 1.118 18 F CA 1.651 59.665 58.000 0.023 0.000 1.202 18 F CB -0.324 38.658 39.000 -0.029 0.000 0.965 18 F HN -0.004 nan 8.300 nan 0.000 0.482 19 L N -0.352 121.047 121.223 0.293 0.000 2.046 19 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 19 L C 2.783 179.685 176.870 0.053 0.000 1.077 19 L CA 1.143 56.096 54.840 0.188 0.000 0.747 19 L CB -1.295 40.865 42.059 0.168 0.000 0.896 19 L HN 0.310 nan 8.230 nan 0.000 0.432 20 A N 0.484 123.329 122.820 0.041 0.000 1.845 20 A HA -0.234 4.085 4.320 -0.003 0.000 0.215 20 A C 2.305 179.886 177.584 -0.005 0.000 1.195 20 A CA 1.825 53.873 52.037 0.019 0.000 0.616 20 A CB -0.429 18.585 19.000 0.023 0.000 0.832 20 A HN 0.320 nan 8.150 nan 0.000 0.443 21 K N -0.260 120.117 120.400 -0.039 0.000 2.152 21 K HA -0.071 4.247 4.320 -0.003 0.000 0.206 21 K C 2.230 178.779 176.600 -0.086 0.000 1.048 21 K CA 1.033 57.279 56.287 -0.068 0.000 0.933 21 K CB -0.319 32.116 32.500 -0.108 0.000 0.721 21 K HN 0.471 nan 8.250 nan 0.000 0.447 22 A N 1.917 124.659 122.820 -0.131 0.000 1.873 22 A HA -0.194 4.124 4.320 -0.003 0.000 0.215 22 A C 2.083 179.714 177.584 0.078 0.000 1.186 22 A CA 1.558 53.568 52.037 -0.045 0.000 0.616 22 A CB -0.362 18.648 19.000 0.017 0.000 0.823 22 A HN 0.207 nan 8.150 nan 0.000 0.442 23 K N -0.241 120.189 120.400 0.051 0.000 2.097 23 K HA -0.211 4.107 4.320 -0.003 0.000 0.206 23 K C 2.034 178.720 176.600 0.143 0.000 1.049 23 K CA 1.699 58.042 56.287 0.094 0.000 0.933 23 K CB -0.156 32.369 32.500 0.042 0.000 0.717 23 K HN 0.637 nan 8.250 nan 0.000 0.442 24 E N 0.537 120.784 120.200 0.077 0.000 2.012 24 E HA -0.224 4.124 4.350 -0.003 0.000 0.197 24 E C 1.505 178.148 176.600 0.071 0.000 1.007 24 E CA 1.968 58.404 56.400 0.059 0.000 0.816 24 E CB -0.001 29.716 29.700 0.028 0.000 0.762 24 E HN 0.331 nan 8.360 nan 0.000 0.451 25 D N -0.116 120.326 120.400 0.070 0.000 2.158 25 D HA -0.204 4.434 4.640 -0.003 0.000 0.197 25 D C 1.676 178.049 176.300 0.121 0.000 0.995 25 D CA 1.019 55.065 54.000 0.077 0.000 0.846 25 D CB -0.443 40.398 40.800 0.068 0.000 0.941 25 D HN 0.266 nan 8.370 nan 0.000 0.456 26 F N 0.946 120.916 119.950 0.034 0.000 2.149 26 F HA -0.001 4.524 4.527 -0.002 0.000 0.294 26 F C 2.114 177.964 175.800 0.083 0.000 1.095 26 F CA 0.789 58.816 58.000 0.044 0.000 1.276 26 F CB -0.244 38.736 39.000 -0.033 0.000 1.023 26 F HN -0.161 nan 8.300 nan 0.000 0.480 27 L N 0.796 121.959 121.223 -0.099 0.000 2.127 27 L HA -0.240 4.099 4.340 -0.003 0.000 0.211 27 L C 2.625 179.438 176.870 -0.096 0.000 1.089 27 L CA 1.719 56.472 54.840 -0.145 0.000 0.757 27 L CB -0.754 41.335 42.059 0.051 0.000 0.899 27 L HN 0.219 nan 8.230 nan 0.000 0.434 28 K N 0.847 121.214 120.400 -0.054 0.000 2.026 28 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 28 K C 2.022 178.586 176.600 -0.059 0.000 1.048 28 K CA 1.498 57.764 56.287 -0.034 0.000 0.929 28 K CB 0.060 32.554 32.500 -0.009 0.000 0.713 28 K HN 0.236 nan 8.250 nan 0.000 0.439 29 K N -0.427 119.926 120.400 -0.078 0.000 2.296 29 K HA -0.121 4.198 4.320 -0.003 0.000 0.200 29 K C 1.884 178.421 176.600 -0.104 0.000 1.048 29 K CA 0.814 57.058 56.287 -0.073 0.000 0.966 29 K CB -0.119 32.364 32.500 -0.029 0.000 0.754 29 K HN 0.435 nan 8.250 nan 0.000 0.466 30 W N 2.005 123.026 121.300 -0.466 0.000 2.409 30 W HA -0.106 4.553 4.660 -0.002 0.000 0.299 30 W C 0.680 177.038 176.519 -0.268 0.000 1.203 30 W CA 1.135 58.180 57.345 -0.500 0.000 1.298 30 W CB 0.321 29.189 29.460 -0.987 0.000 1.127 30 W HN -0.024 nan 8.180 nan 0.000 0.528 31 E N -0.097 120.032 120.200 -0.118 0.000 2.445 31 E HA 0.023 4.371 4.350 -0.003 0.000 0.189 31 E C -0.533 175.988 176.600 -0.132 0.000 1.069 31 E CA 0.540 56.858 56.400 -0.137 0.000 0.871 31 E CB 0.031 29.714 29.700 -0.027 0.000 0.991 31 E HN -0.112 nan 8.360 nan 0.000 0.481 32 T N 0.634 115.102 114.554 -0.143 0.000 4.099 32 T HA 0.158 4.506 4.350 -0.003 0.000 0.216 32 T C -2.736 171.900 174.700 -0.107 0.000 0.945 32 T CA -1.048 60.989 62.100 -0.104 0.000 1.581 32 T CB 0.732 69.564 68.868 -0.061 0.000 0.752 32 T HN -0.085 nan 8.240 nan 0.000 0.623 33 P HA 0.061 nan 4.420 nan 0.000 0.263 33 P C 0.196 177.448 177.300 -0.080 0.000 1.175 33 P CA 0.149 63.164 63.100 -0.142 0.000 0.761 33 P CB 0.309 31.889 31.700 -0.201 0.000 0.794 34 S N 2.957 118.621 115.700 -0.059 0.000 2.494 34 S HA 0.160 4.628 4.470 -0.003 0.000 0.312 34 S C 0.091 174.695 174.600 0.008 0.000 1.121 34 S CA -0.662 57.528 58.200 -0.016 0.000 1.068 34 S CB -0.374 62.821 63.200 -0.008 0.000 1.141 34 S HN 0.327 nan 8.310 nan 0.000 0.527 35 Q N 2.022 121.842 119.800 0.035 0.000 2.256 35 Q HA 0.276 4.615 4.340 -0.003 0.000 0.232 35 Q C 0.299 176.388 176.000 0.148 0.000 0.965 35 Q CA -1.003 54.859 55.803 0.098 0.000 0.908 35 Q CB 0.290 29.084 28.738 0.094 0.000 1.209 35 Q HN 0.786 nan 8.270 nan 0.000 0.489 36 N N 1.574 120.410 118.700 0.227 0.000 2.903 36 N HA -0.230 4.508 4.740 -0.003 0.000 0.308 36 N C 0.123 175.746 175.510 0.189 0.000 1.106 36 N CA 0.830 54.024 53.050 0.241 0.000 0.793 36 N CB 0.197 38.797 38.487 0.188 0.000 0.996 36 N HN 0.839 nan 8.380 nan 0.000 0.601 37 T N 0.779 115.464 114.554 0.219 0.000 2.764 37 T HA 0.304 4.652 4.350 -0.003 0.000 0.243 37 T C 1.087 175.849 174.700 0.103 0.000 1.065 37 T CA 0.738 62.947 62.100 0.182 0.000 1.219 37 T CB -0.327 68.701 68.868 0.267 0.000 0.918 37 T HN 0.552 nan 8.240 nan 0.000 0.409 38 A N 1.485 124.339 122.820 0.056 0.000 2.257 38 A HA 0.613 4.931 4.320 -0.003 0.000 0.289 38 A C -0.048 177.304 177.584 -0.387 0.000 1.095 38 A CA -0.719 51.160 52.037 -0.263 0.000 0.836 38 A CB 0.455 19.024 19.000 -0.719 0.000 1.111 38 A HN 0.474 nan 8.150 nan 0.000 0.497 39 Q N 0.072 119.614 119.800 -0.431 0.000 2.256 39 Q HA 0.232 4.570 4.340 -0.003 0.000 0.257 39 Q C 0.558 176.197 176.000 -0.601 0.000 0.936 39 Q CA -0.726 54.813 55.803 -0.440 0.000 0.903 39 Q CB 1.645 30.249 28.738 -0.222 0.000 1.263 39 Q HN 0.698 nan 8.270 nan 0.000 0.440 40 L N 2.415 123.228 121.223 -0.683 0.000 2.261 40 L HA -0.139 4.199 4.340 -0.003 0.000 0.216 40 L C 0.663 177.425 176.870 -0.181 0.000 1.114 40 L CA 1.955 56.522 54.840 -0.456 0.000 0.777 40 L CB -0.081 41.949 42.059 -0.048 0.000 0.910 40 L HN 0.512 nan 8.230 nan 0.000 0.440 41 D N -0.568 119.743 120.400 -0.147 0.000 2.349 41 D HA 0.041 4.679 4.640 -0.003 0.000 0.224 41 D C 2.087 178.342 176.300 -0.074 0.000 1.029 41 D CA 0.993 54.946 54.000 -0.079 0.000 0.879 41 D CB 0.256 41.021 40.800 -0.058 0.000 0.906 41 D HN 0.641 nan 8.370 nan 0.000 0.528 42 Q N -0.318 119.420 119.800 -0.103 0.000 2.384 42 Q HA 0.357 4.696 4.340 -0.003 0.000 0.207 42 Q C 0.646 176.686 176.000 0.066 0.000 0.904 42 Q CA 0.480 56.263 55.803 -0.034 0.000 0.933 42 Q CB -0.428 28.277 28.738 -0.055 0.000 1.077 42 Q HN 0.372 nan 8.270 nan 0.000 0.522 43 F N -0.560 119.391 119.950 0.002 0.000 2.495 43 F HA 0.698 5.223 4.527 -0.003 0.000 0.327 43 F C 0.547 176.369 175.800 0.037 0.000 1.103 43 F CA -0.710 57.322 58.000 0.053 0.000 0.949 43 F CB 0.606 39.632 39.000 0.042 0.000 1.142 43 F HN 0.405 nan 8.300 nan 0.000 0.457 44 D N 0.206 120.632 120.400 0.044 0.000 2.306 44 D HA 0.841 5.479 4.640 -0.003 0.000 0.282 44 D C 0.803 177.132 176.300 0.048 0.000 1.195 44 D CA 1.591 55.611 54.000 0.034 0.000 0.955 44 D CB -0.419 40.395 40.800 0.023 0.000 0.921 44 D HN 2.099 nan 8.370 nan 0.000 0.269 45 R N -3.003 117.525 120.500 0.047 0.000 3.964 45 R HA 0.640 4.978 4.340 -0.003 0.000 0.244 45 R C -0.163 176.164 176.300 0.045 0.000 1.004 45 R CA 0.438 56.568 56.100 0.050 0.000 1.148 45 R CB -0.710 29.617 30.300 0.045 0.000 1.234 45 R HN 2.012 nan 8.270 nan 0.000 0.567 46 I N 0.611 121.205 120.570 0.041 0.000 3.621 46 I HA 1.015 5.183 4.170 -0.003 0.000 0.208 46 I C 1.321 177.449 176.117 0.019 0.000 0.501 46 I CA 0.599 61.920 61.300 0.036 0.000 3.078 46 I CB -1.101 36.926 38.000 0.045 0.000 1.484 46 I HN 1.621 nan 8.210 nan 0.000 0.533 47 K N 0.454 120.855 120.400 0.001 0.000 2.400 47 K HA 0.673 4.991 4.320 -0.003 0.000 0.253 47 K C 0.533 177.136 176.600 0.004 0.000 1.076 47 K CA 0.712 57.000 56.287 0.002 0.000 0.887 47 K CB -1.128 31.367 32.500 -0.007 0.000 1.168 47 K HN 2.581 nan 8.250 nan 0.000 0.505 48 T N -0.996 113.564 114.554 0.011 0.000 3.905 48 T HA 0.564 4.912 4.350 -0.003 0.000 0.227 48 T C -0.090 174.624 174.700 0.023 0.000 1.055 48 T CA 0.233 62.344 62.100 0.017 0.000 1.607 48 T CB -0.942 67.940 68.868 0.023 0.000 0.781 48 T HN 1.660 nan 8.240 nan 0.000 0.639 49 L N 0.966 122.202 121.223 0.022 0.000 2.328 49 L HA 0.875 5.213 4.340 -0.003 0.000 0.280 49 L C 0.898 177.795 176.870 0.044 0.000 1.111 49 L CA 0.040 54.903 54.840 0.038 0.000 0.909 49 L CB 0.065 42.154 42.059 0.050 0.000 1.277 49 L HN 1.011 nan 8.230 nan 0.000 0.433 50 G N 0.494 109.320 108.800 0.043 0.000 5.569 50 G HA2 0.556 4.515 3.960 -0.003 0.000 0.192 50 G HA3 0.556 4.515 3.960 -0.003 0.000 0.192 50 G C 0.240 175.165 174.900 0.041 0.000 0.708 50 G CA 1.136 46.264 45.100 0.046 0.000 0.628 50 G HN 1.098 nan 8.290 nan 0.000 0.345 51 T N -0.982 113.596 114.554 0.040 0.000 2.923 51 T HA 0.743 5.092 4.350 -0.003 0.000 0.180 51 T C 1.887 176.608 174.700 0.035 0.000 0.706 51 T CA 1.775 63.897 62.100 0.036 0.000 2.161 51 T CB -0.265 68.624 68.868 0.034 0.000 2.518 51 T HN 1.761 nan 8.240 nan 0.000 0.399 52 G N -0.444 108.376 108.800 0.034 0.000 4.951 52 G HA2 0.221 4.179 3.960 -0.003 0.000 0.295 52 G HA3 0.221 4.179 3.960 -0.003 0.000 0.295 52 G C 1.061 175.978 174.900 0.028 0.000 1.540 52 G CA 1.935 47.053 45.100 0.031 0.000 1.044 52 G HN 2.027 nan 8.290 nan 0.000 0.731 53 S N -1.474 114.242 115.700 0.028 0.000 2.857 53 S HA 0.813 5.282 4.470 -0.003 0.000 0.238 53 S C 0.546 175.164 174.600 0.030 0.000 0.875 53 S CA 1.304 59.520 58.200 0.028 0.000 1.368 53 S CB -0.158 63.057 63.200 0.026 0.000 1.238 53 S HN 2.556 nan 8.310 nan 0.000 0.635 54 F N -0.292 119.677 119.950 0.030 0.000 2.765 54 F HA 0.720 5.245 4.527 -0.003 0.000 0.313 54 F C 0.821 176.642 175.800 0.034 0.000 1.136 54 F CA -0.595 57.425 58.000 0.033 0.000 0.952 54 F CB 0.072 39.092 39.000 0.033 0.000 1.268 54 F HN 1.716 nan 8.300 nan 0.000 0.441 55 G N -0.176 108.646 108.800 0.037 0.000 2.901 55 G HA2 0.554 4.512 3.960 -0.003 0.000 0.654 55 G HA3 0.554 4.512 3.960 -0.003 0.000 0.654 55 G C -0.449 174.473 174.900 0.036 0.000 1.550 55 G CA 0.254 45.376 45.100 0.038 0.000 0.978 55 G HN 3.166 nan 8.290 nan 0.000 0.566 56 R N -0.658 119.864 120.500 0.035 0.000 2.443 56 R HA 0.918 5.256 4.340 -0.003 0.000 0.287 56 R C 0.188 176.512 176.300 0.039 0.000 1.425 56 R CA 0.624 56.745 56.100 0.035 0.000 1.300 56 R CB 0.771 31.089 30.300 0.029 0.000 1.129 56 R HN 2.472 nan 8.270 nan 0.000 0.577 57 V N 0.562 120.502 119.914 0.044 0.000 2.383 57 V HA 0.923 5.042 4.120 -0.003 0.000 0.275 57 V C 0.458 176.576 176.094 0.041 0.000 1.036 57 V CA -0.258 62.072 62.300 0.050 0.000 0.889 57 V CB 1.267 33.127 31.823 0.061 0.000 0.985 57 V HN 1.342 nan 8.190 nan 0.000 0.459 58 M N 5.301 124.924 119.600 0.039 0.000 2.464 58 M HA 0.835 5.313 4.480 -0.003 0.000 0.308 58 M C -0.646 175.657 176.300 0.005 0.000 1.127 58 M CA -0.984 54.330 55.300 0.024 0.000 0.913 58 M CB 1.356 33.976 32.600 0.034 0.000 1.689 58 M HN 1.333 nan 8.290 nan 0.000 0.445 59 L N 3.144 124.341 121.223 -0.044 0.000 2.476 59 L HA 0.888 5.227 4.340 -0.003 0.000 0.264 59 L C 0.007 176.872 176.870 -0.008 0.000 1.224 59 L CA 0.377 55.152 54.840 -0.109 0.000 0.821 59 L CB 0.762 42.699 42.059 -0.203 0.000 1.101 59 L HN 1.890 nan 8.230 nan 0.000 0.488 60 V N 0.237 120.168 119.914 0.029 0.000 3.225 60 V HA 0.741 4.859 4.120 -0.003 0.000 0.293 60 V C -0.669 175.490 176.094 0.107 0.000 1.405 60 V CA -0.466 61.888 62.300 0.089 0.000 1.038 60 V CB 1.293 33.185 31.823 0.116 0.000 1.123 60 V HN 0.956 nan 8.190 nan 0.000 0.447 61 K N 0.993 121.425 120.400 0.055 0.000 2.281 61 K HA 0.869 5.188 4.320 -0.003 0.000 0.242 61 K C -0.502 176.106 176.600 0.014 0.000 0.971 61 K CA -0.256 55.983 56.287 -0.081 0.000 0.834 61 K CB 1.459 33.872 32.500 -0.145 0.000 1.181 61 K HN 1.365 nan 8.250 nan 0.000 0.435 62 H N 0.041 119.012 119.070 -0.164 0.000 2.508 62 H HA 0.532 5.086 4.556 -0.003 0.000 0.344 62 H C 1.411 176.687 175.328 -0.087 0.000 1.192 62 H CA 0.206 56.209 56.048 -0.076 0.000 1.290 62 H CB 1.813 31.558 29.762 -0.028 0.000 1.571 62 H HN 0.799 nan 8.280 nan 0.000 0.555 63 K N 1.775 122.022 120.400 -0.255 0.000 2.051 63 K HA -0.032 4.286 4.320 -0.003 0.000 0.212 63 K C 2.199 178.568 176.600 -0.386 0.000 1.032 63 K CA 1.376 57.489 56.287 -0.291 0.000 0.982 63 K CB -1.586 30.784 32.500 -0.217 0.000 1.002 63 K HN 0.812 nan 8.250 nan 0.000 0.452 64 E N 0.293 120.221 120.200 -0.454 0.000 2.068 64 E HA -0.212 4.136 4.350 -0.003 0.000 0.207 64 E C 2.623 179.069 176.600 -0.257 0.000 1.032 64 E CA 3.273 59.494 56.400 -0.300 0.000 0.839 64 E CB -1.538 28.017 29.700 -0.242 0.000 0.758 64 E HN 0.970 nan 8.360 nan 0.000 0.457 65 S N -0.683 114.818 115.700 -0.332 0.000 2.406 65 S HA 0.367 4.835 4.470 -0.003 0.000 0.228 65 S C 2.239 176.782 174.600 -0.096 0.000 1.020 65 S CA 1.559 59.699 58.200 -0.099 0.000 0.965 65 S CB -0.314 62.962 63.200 0.126 0.000 0.798 65 S HN 1.853 nan 8.310 nan 0.000 0.488 66 G N 1.783 110.489 108.800 -0.156 0.000 2.324 66 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.292 66 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.292 66 G C -0.239 174.548 174.900 -0.187 0.000 1.079 66 G CA 0.128 45.144 45.100 -0.140 0.000 1.026 66 G HN 0.554 nan 8.290 nan 0.000 0.506 67 N N -0.326 118.274 118.700 -0.166 0.000 2.485 67 N HA 0.450 5.188 4.740 -0.003 0.000 0.280 67 N C -0.448 174.668 175.510 -0.657 0.000 1.205 67 N CA -0.543 52.277 53.050 -0.383 0.000 0.959 67 N CB 0.789 39.050 38.487 -0.377 0.000 1.206 67 N HN 0.256 nan 8.380 nan 0.000 0.545 68 H N 0.601 119.422 119.070 -0.416 0.000 2.467 68 H HA 0.385 4.939 4.556 -0.003 0.000 0.326 68 H C -0.683 174.438 175.328 -0.345 0.000 1.094 68 H CA 0.108 55.997 56.048 -0.266 0.000 1.253 68 H CB 0.745 30.541 29.762 0.056 0.000 1.439 68 H HN 0.509 nan 8.280 nan 0.000 0.479 69 Y N -0.429 119.993 120.300 0.204 0.000 2.609 69 Y HA 0.508 5.056 4.550 -0.003 0.000 0.342 69 Y C -0.325 175.601 175.900 0.044 0.000 1.058 69 Y CA -1.424 56.774 58.100 0.163 0.000 1.055 69 Y CB 1.867 40.416 38.460 0.149 0.000 1.292 69 Y HN 0.625 nan 8.280 nan 0.000 0.476 70 A N 1.578 124.565 122.820 0.278 0.000 2.277 70 A HA 0.714 5.032 4.320 -0.003 0.000 0.318 70 A C -0.414 177.262 177.584 0.153 0.000 1.339 70 A CA -0.377 51.743 52.037 0.137 0.000 0.875 70 A CB -0.344 18.764 19.000 0.179 0.000 1.158 70 A HN 0.764 nan 8.150 nan 0.000 0.514 71 M N 1.928 121.608 119.600 0.132 0.000 2.080 71 M HA 0.723 5.201 4.480 -0.003 0.000 0.350 71 M C 0.194 176.552 176.300 0.097 0.000 1.173 71 M CA -0.271 55.112 55.300 0.138 0.000 1.052 71 M CB -0.520 32.184 32.600 0.172 0.000 1.577 71 M HN 1.201 nan 8.290 nan 0.000 0.455 72 K N 2.396 122.848 120.400 0.086 0.000 2.258 72 K HA 0.846 5.164 4.320 -0.003 0.000 0.284 72 K C -0.331 176.288 176.600 0.032 0.000 1.051 72 K CA 0.209 56.533 56.287 0.062 0.000 0.923 72 K CB -0.071 32.470 32.500 0.067 0.000 1.046 72 K HN 2.289 nan 8.250 nan 0.000 0.474 73 I N 1.083 121.668 120.570 0.025 0.000 2.297 73 I HA 0.729 4.898 4.170 -0.003 0.000 0.291 73 I C 0.324 176.440 176.117 -0.002 0.000 1.033 73 I CA -0.683 60.616 61.300 -0.001 0.000 1.253 73 I CB 0.276 38.283 38.000 0.012 0.000 1.396 73 I HN 1.206 nan 8.210 nan 0.000 0.476 74 L N 3.869 125.075 121.223 -0.028 0.000 2.366 74 L HA 0.787 5.126 4.340 -0.003 0.000 0.266 74 L C 0.302 177.163 176.870 -0.014 0.000 1.010 74 L CA -0.323 54.514 54.840 -0.005 0.000 0.879 74 L CB 0.031 42.093 42.059 0.005 0.000 1.228 74 L HN 1.186 nan 8.230 nan 0.000 0.439 75 D N 2.166 122.571 120.400 0.008 0.000 2.451 75 D HA 0.444 5.083 4.640 -0.003 0.000 0.254 75 D C 1.364 177.693 176.300 0.048 0.000 1.204 75 D CA 0.558 54.564 54.000 0.009 0.000 0.896 75 D CB 0.452 41.259 40.800 0.012 0.000 1.136 75 D HN 1.400 nan 8.370 nan 0.000 0.499 76 K N 0.584 121.010 120.400 0.043 0.000 2.144 76 K HA -0.101 4.217 4.320 -0.003 0.000 0.209 76 K C 2.616 179.238 176.600 0.037 0.000 1.047 76 K CA 2.844 59.200 56.287 0.116 0.000 0.927 76 K CB -1.380 31.138 32.500 0.029 0.000 0.716 76 K HN 1.017 nan 8.250 nan 0.000 0.454 77 Q N -0.614 119.183 119.800 -0.006 0.000 2.163 77 Q HA 0.116 4.454 4.340 -0.003 0.000 0.198 77 Q C 2.642 178.646 176.000 0.008 0.000 0.954 77 Q CA 2.212 57.997 55.803 -0.030 0.000 0.851 77 Q CB -1.145 27.575 28.738 -0.031 0.000 0.928 77 Q HN 0.906 nan 8.270 nan 0.000 0.459 78 K N 0.364 120.784 120.400 0.033 0.000 2.127 78 K HA 0.192 4.510 4.320 -0.003 0.000 0.208 78 K C 1.915 178.555 176.600 0.067 0.000 1.047 78 K CA 1.781 58.094 56.287 0.044 0.000 0.927 78 K CB -2.055 30.474 32.500 0.048 0.000 0.716 78 K HN 1.278 nan 8.250 nan 0.000 0.450 79 V N -1.256 118.725 119.914 0.112 0.000 3.994 79 V HA 0.426 4.544 4.120 -0.003 0.000 0.269 79 V C 2.346 178.496 176.094 0.093 0.000 0.932 79 V CA 2.468 64.866 62.300 0.163 0.000 0.938 79 V CB -0.755 31.288 31.823 0.367 0.000 1.214 79 V HN 1.869 nan 8.190 nan 0.000 0.423 80 V N -3.429 116.551 119.914 0.109 0.000 0.497 80 V HA -0.262 3.857 4.120 -0.003 0.000 0.072 80 V C 1.461 177.581 176.094 0.044 0.000 2.746 80 V CA 4.500 66.829 62.300 0.048 0.000 3.772 80 V CB -2.282 29.539 31.823 -0.004 0.000 1.136 80 V HN 2.356 nan 8.190 nan 0.000 1.139 81 K N -1.821 118.609 120.400 0.049 0.000 3.336 81 K HA 1.110 5.428 4.320 -0.003 0.000 0.252 81 K C 2.505 179.136 176.600 0.051 0.000 1.031 81 K CA 2.754 59.065 56.287 0.040 0.000 1.690 81 K CB -0.950 31.569 32.500 0.032 0.000 2.591 81 K HN 2.684 nan 8.250 nan 0.000 0.798 82 L N -1.208 120.044 121.223 0.049 0.000 6.780 82 L HA -0.263 4.076 4.340 -0.003 0.000 0.053 82 L C 1.729 178.633 176.870 0.057 0.000 1.778 82 L CA 3.733 58.607 54.840 0.057 0.000 1.657 82 L CB -2.384 39.718 42.059 0.072 0.000 2.738 82 L HN 1.241 nan 8.230 nan 0.000 1.065 83 K N -0.607 119.835 120.400 0.071 0.000 2.308 83 K HA 0.433 4.752 4.320 -0.003 0.000 0.197 83 K C 0.696 177.325 176.600 0.048 0.000 1.049 83 K CA 1.744 58.072 56.287 0.067 0.000 0.991 83 K CB 0.345 32.904 32.500 0.098 0.000 0.836 83 K HN 1.279 nan 8.250 nan 0.000 0.500 84 Q N -1.357 118.483 119.800 0.066 0.000 2.721 84 Q HA 0.310 4.649 4.340 -0.003 0.000 0.282 84 Q C -1.148 174.912 176.000 0.099 0.000 0.932 84 Q CA -0.199 55.632 55.803 0.047 0.000 0.816 84 Q CB 0.984 29.700 28.738 -0.037 0.000 1.506 84 Q HN 0.056 nan 8.270 nan 0.000 0.399 85 I N -1.971 118.665 120.570 0.110 0.000 4.338 85 I HA 0.444 4.612 4.170 -0.003 0.000 0.329 85 I C 0.480 176.676 176.117 0.132 0.000 1.378 85 I CA 0.358 61.759 61.300 0.168 0.000 1.170 85 I CB 0.737 38.903 38.000 0.276 0.000 1.206 85 I HN 0.619 nan 8.210 nan 0.000 0.432 86 E N 0.199 120.463 120.200 0.107 0.000 2.244 86 E HA 0.106 4.455 4.350 -0.003 0.000 0.196 86 E C 1.174 177.875 176.600 0.169 0.000 0.939 86 E CA 0.238 56.699 56.400 0.101 0.000 0.884 86 E CB -0.168 29.578 29.700 0.077 0.000 0.850 86 E HN 0.607 nan 8.360 nan 0.000 0.481 87 H N 0.343 119.466 119.070 0.090 0.000 2.566 87 H HA -0.080 4.474 4.556 -0.002 0.000 0.285 87 H C 1.813 177.191 175.328 0.083 0.000 1.041 87 H CA 1.175 57.291 56.048 0.114 0.000 1.207 87 H CB 0.322 30.178 29.762 0.156 0.000 1.353 87 H HN 0.230 nan 8.280 nan 0.000 0.604 88 T N -3.106 111.541 114.554 0.155 0.000 3.138 88 T HA -0.056 4.293 4.350 -0.003 0.000 0.245 88 T C 1.727 176.412 174.700 -0.024 0.000 0.982 88 T CA -0.207 61.930 62.100 0.061 0.000 1.134 88 T CB -0.519 68.374 68.868 0.043 0.000 1.032 88 T HN 0.079 nan 8.240 nan 0.000 0.442 89 L N 2.729 123.915 121.223 -0.063 0.000 2.189 89 L HA 0.085 4.423 4.340 -0.003 0.000 0.214 89 L C 2.040 178.837 176.870 -0.122 0.000 1.097 89 L CA 1.830 56.585 54.840 -0.141 0.000 0.764 89 L CB -1.088 40.905 42.059 -0.109 0.000 0.900 89 L HN 0.572 nan 8.230 nan 0.000 0.436 90 N N -1.273 117.418 118.700 -0.015 0.000 2.305 90 N HA -0.185 4.553 4.740 -0.003 0.000 0.179 90 N C 1.911 177.459 175.510 0.064 0.000 1.019 90 N CA 0.654 53.727 53.050 0.038 0.000 0.869 90 N CB -0.058 38.515 38.487 0.143 0.000 1.000 90 N HN 0.448 nan 8.380 nan 0.000 0.431 91 E N 0.975 121.215 120.200 0.066 0.000 2.097 91 E HA -0.259 4.089 4.350 -0.003 0.000 0.196 91 E C 1.893 178.485 176.600 -0.013 0.000 1.000 91 E CA 1.063 57.510 56.400 0.078 0.000 0.804 91 E CB 0.090 29.835 29.700 0.076 0.000 0.740 91 E HN 0.148 nan 8.360 nan 0.000 0.454 92 K N 1.032 121.353 120.400 -0.132 0.000 2.057 92 K HA -0.166 4.152 4.320 -0.003 0.000 0.206 92 K C 2.183 178.645 176.600 -0.231 0.000 1.050 92 K CA 1.226 57.347 56.287 -0.277 0.000 0.935 92 K CB -0.301 31.814 32.500 -0.642 0.000 0.715 92 K HN 0.082 nan 8.250 nan 0.000 0.439 93 R N 0.401 120.783 120.500 -0.197 0.000 2.152 93 R HA -0.045 4.293 4.340 -0.003 0.000 0.232 93 R C 2.250 178.614 176.300 0.107 0.000 1.117 93 R CA 1.022 57.026 56.100 -0.160 0.000 0.981 93 R CB -0.056 30.050 30.300 -0.323 0.000 0.870 93 R HN 0.195 nan 8.270 nan 0.000 0.451 94 I N 0.077 120.783 120.570 0.227 0.000 2.296 94 I HA -0.225 3.944 4.170 -0.003 0.000 0.242 94 I C 1.912 178.099 176.117 0.117 0.000 1.087 94 I CA 0.338 61.854 61.300 0.359 0.000 1.393 94 I CB -0.260 37.942 38.000 0.336 0.000 1.093 94 I HN 0.133 nan 8.210 nan 0.000 0.421 95 L N 1.279 122.451 121.223 -0.084 0.000 2.051 95 L HA -0.254 4.085 4.340 -0.003 0.000 0.214 95 L C 2.695 179.510 176.870 -0.092 0.000 1.076 95 L CA 2.301 57.005 54.840 -0.226 0.000 0.758 95 L CB -1.520 40.381 42.059 -0.262 0.000 0.890 95 L HN 0.506 nan 8.230 nan 0.000 0.433 96 Q N -0.576 119.191 119.800 -0.055 0.000 2.172 96 Q HA -0.036 4.303 4.340 -0.003 0.000 0.200 96 Q C 1.933 177.952 176.000 0.032 0.000 0.964 96 Q CA 1.724 57.503 55.803 -0.041 0.000 0.855 96 Q CB -0.582 28.107 28.738 -0.082 0.000 0.918 96 Q HN 0.307 nan 8.270 nan 0.000 0.444 97 A N 0.910 123.805 122.820 0.126 0.000 2.132 97 A HA 0.310 4.628 4.320 -0.003 0.000 0.213 97 A C 0.827 178.620 177.584 0.348 0.000 1.154 97 A CA 0.365 52.522 52.037 0.200 0.000 0.753 97 A CB -0.147 18.995 19.000 0.236 0.000 0.826 97 A HN 0.361 nan 8.150 nan 0.000 0.469 98 V N -1.835 118.259 119.914 0.299 0.000 2.716 98 V HA 0.695 4.813 4.120 -0.003 0.000 0.304 98 V C -0.628 175.631 176.094 0.275 0.000 1.053 98 V CA -0.948 61.564 62.300 0.353 0.000 0.984 98 V CB 1.392 33.402 31.823 0.312 0.000 1.021 98 V HN 0.311 nan 8.190 nan 0.000 0.467 99 N N 1.989 120.906 118.700 0.362 0.000 2.594 99 N HA 0.588 5.326 4.740 -0.003 0.000 0.280 99 N C -1.826 173.722 175.510 0.063 0.000 1.156 99 N CA -0.282 52.870 53.050 0.170 0.000 0.831 99 N CB 1.273 39.830 38.487 0.117 0.000 1.379 99 N HN 0.797 nan 8.380 nan 0.000 0.536 100 F N 4.349 124.193 119.950 -0.177 0.000 2.619 100 F HA 0.569 5.095 4.527 -0.003 0.000 0.308 100 F C -1.756 173.906 175.800 -0.230 0.000 1.097 100 F CA -1.868 55.956 58.000 -0.293 0.000 0.953 100 F CB 2.110 40.882 39.000 -0.380 0.000 1.287 100 F HN 0.264 nan 8.300 nan 0.000 0.446 101 P HA -0.134 nan 4.420 nan 0.000 0.219 101 P C 0.533 177.346 177.300 -0.812 0.000 1.146 101 P CA 1.576 64.085 63.100 -0.984 0.000 0.808 101 P CB 0.086 30.874 31.700 -1.521 0.000 0.779 102 F N -0.996 118.868 119.950 -0.143 0.000 2.750 102 F HA 0.332 4.857 4.527 -0.003 0.000 0.297 102 F C 0.576 176.476 175.800 0.165 0.000 1.138 102 F CA -0.641 57.390 58.000 0.052 0.000 1.346 102 F CB -0.205 38.853 39.000 0.097 0.000 0.965 102 F HN -0.212 nan 8.300 nan 0.000 0.514 103 L N 0.349 121.730 121.223 0.263 0.000 2.386 103 L HA 0.543 4.881 4.340 -0.003 0.000 0.271 103 L C 0.031 177.021 176.870 0.201 0.000 0.993 103 L CA -1.417 53.609 54.840 0.310 0.000 0.819 103 L CB 1.836 44.128 42.059 0.389 0.000 1.294 103 L HN -0.016 nan 8.230 nan 0.000 0.414 104 V N 0.758 120.812 119.914 0.232 0.000 3.287 104 V HA 0.346 4.464 4.120 -0.003 0.000 0.306 104 V C 0.110 176.240 176.094 0.061 0.000 1.103 104 V CA -0.584 61.807 62.300 0.152 0.000 1.159 104 V CB 0.087 32.026 31.823 0.193 0.000 1.036 104 V HN 0.736 nan 8.190 nan 0.000 0.487 105 K N 1.899 122.315 120.400 0.026 0.000 2.270 105 K HA 0.585 4.904 4.320 -0.003 0.000 0.255 105 K C -1.174 175.376 176.600 -0.083 0.000 0.936 105 K CA -0.914 55.348 56.287 -0.042 0.000 0.809 105 K CB 2.110 34.578 32.500 -0.054 0.000 1.131 105 K HN 0.677 nan 8.250 nan 0.000 0.427 106 L N 4.297 125.446 121.223 -0.123 0.000 2.312 106 L HA 0.092 4.430 4.340 -0.003 0.000 0.287 106 L C 1.017 177.740 176.870 -0.245 0.000 1.091 106 L CA 0.443 55.199 54.840 -0.139 0.000 0.846 106 L CB 0.258 42.242 42.059 -0.124 0.000 1.219 106 L HN 0.621 nan 8.230 nan 0.000 0.439 107 E N 4.118 124.101 120.200 -0.361 0.000 2.033 107 E HA 0.047 4.395 4.350 -0.003 0.000 0.189 107 E C -0.411 175.537 176.600 -1.087 0.000 0.979 107 E CA 1.263 57.199 56.400 -0.773 0.000 0.802 107 E CB 0.065 29.166 29.700 -0.998 0.000 0.763 107 E HN 0.435 nan 8.360 nan 0.000 0.449 108 F N -0.235 119.621 119.950 -0.156 0.000 2.578 108 F HA 0.286 4.811 4.527 -0.003 0.000 0.311 108 F C -0.345 175.523 175.800 0.114 0.000 1.094 108 F CA -1.079 56.895 58.000 -0.043 0.000 0.923 108 F CB 1.987 40.925 39.000 -0.103 0.000 1.230 108 F HN -0.285 nan 8.300 nan 0.000 0.450 109 S N 2.553 118.481 115.700 0.379 0.000 2.538 109 S HA 0.937 5.406 4.470 -0.003 0.000 0.288 109 S C -1.219 173.702 174.600 0.535 0.000 1.108 109 S CA -0.668 57.777 58.200 0.409 0.000 0.971 109 S CB 2.159 65.520 63.200 0.268 0.000 1.041 109 S HN 0.728 nan 8.310 nan 0.000 0.483 110 F N -2.093 117.973 119.950 0.193 0.000 2.770 110 F HA 0.955 5.480 4.527 -0.003 0.000 0.313 110 F C -0.899 174.867 175.800 -0.057 0.000 1.154 110 F CA -0.680 57.369 58.000 0.082 0.000 0.923 110 F CB 0.537 39.568 39.000 0.052 0.000 1.301 110 F HN 0.988 nan 8.300 nan 0.000 0.449 111 K N -0.726 119.597 120.400 -0.129 0.000 2.607 111 K HA 0.808 5.127 4.320 -0.003 0.000 0.287 111 K C -1.377 175.187 176.600 -0.061 0.000 0.996 111 K CA -0.281 55.838 56.287 -0.280 0.000 0.876 111 K CB 0.720 32.928 32.500 -0.486 0.000 1.496 111 K HN 2.440 nan 8.250 nan 0.000 0.415 112 D N -1.165 119.194 120.400 -0.069 0.000 2.390 112 D HA 0.515 5.153 4.640 -0.003 0.000 0.121 112 D C 0.694 176.983 176.300 -0.017 0.000 0.990 112 D CA 1.121 55.114 54.000 -0.011 0.000 1.316 112 D CB -1.247 39.577 40.800 0.040 0.000 3.093 112 D HN 2.377 nan 8.370 nan 0.000 0.702 113 N N -1.525 117.160 118.700 -0.025 0.000 2.866 113 N HA -0.183 4.555 4.740 -0.003 0.000 0.228 113 N C 2.297 177.788 175.510 -0.031 0.000 0.811 113 N CA 4.490 57.526 53.050 -0.024 0.000 1.212 113 N CB -1.922 36.560 38.487 -0.008 0.000 0.982 113 N HN 2.324 nan 8.380 nan 0.000 0.623 114 S N -0.360 115.316 115.700 -0.040 0.000 2.356 114 S HA 0.419 4.888 4.470 -0.003 0.000 0.219 114 S C 1.977 176.521 174.600 -0.093 0.000 1.036 114 S CA 2.156 60.324 58.200 -0.054 0.000 0.965 114 S CB -1.200 61.980 63.200 -0.032 0.000 0.864 114 S HN 2.635 nan 8.310 nan 0.000 0.471 115 N N -0.835 117.780 118.700 -0.141 0.000 2.524 115 N HA 0.452 5.191 4.740 -0.003 0.000 0.299 115 N C 0.654 175.947 175.510 -0.362 0.000 1.414 115 N CA 0.701 53.609 53.050 -0.236 0.000 0.670 115 N CB -2.538 35.871 38.487 -0.130 0.000 1.018 115 N HN 2.417 nan 8.380 nan 0.000 0.488 116 L N -2.952 117.891 121.223 -0.633 0.000 2.108 116 L HA 0.511 4.850 4.340 -0.003 0.000 0.685 116 L C 0.378 177.015 176.870 -0.389 0.000 1.058 116 L CA 0.623 54.995 54.840 -0.779 0.000 1.399 116 L CB -2.205 39.505 42.059 -0.582 0.000 2.171 116 L HN 2.635 nan 8.230 nan 0.000 0.994 117 Y N 1.017 121.016 120.300 -0.502 0.000 2.350 117 Y HA 1.083 5.631 4.550 -0.003 0.000 0.338 117 Y C 0.452 176.293 175.900 -0.097 0.000 0.961 117 Y CA -0.487 57.363 58.100 -0.417 0.000 1.100 117 Y CB 1.555 39.373 38.460 -1.069 0.000 1.179 117 Y HN 2.696 nan 8.280 nan 0.000 0.454 118 M N 2.988 122.617 119.600 0.049 0.000 2.114 118 M HA 0.771 5.249 4.480 -0.003 0.000 0.332 118 M C -0.162 176.222 176.300 0.140 0.000 1.014 118 M CA -0.577 54.796 55.300 0.122 0.000 0.956 118 M CB -0.020 32.640 32.600 0.100 0.000 1.551 118 M HN 2.169 nan 8.290 nan 0.000 0.427 119 V N 4.217 124.230 119.914 0.165 0.000 2.221 119 V HA 0.636 4.754 4.120 -0.003 0.000 0.258 119 V C 0.217 176.310 176.094 -0.002 0.000 1.179 119 V CA -0.823 61.559 62.300 0.137 0.000 1.022 119 V CB -0.154 31.796 31.823 0.213 0.000 1.228 119 V HN 0.958 nan 8.190 nan 0.000 0.487 120 M N 2.667 122.305 119.600 0.063 0.000 2.241 120 M HA 0.316 4.794 4.480 -0.003 0.000 0.335 120 M C 0.732 177.113 176.300 0.135 0.000 1.122 120 M CA -0.416 54.920 55.300 0.060 0.000 1.164 120 M CB 1.040 33.706 32.600 0.111 0.000 1.459 120 M HN 0.919 nan 8.290 nan 0.000 0.461 121 E N 1.388 121.664 120.200 0.126 0.000 2.409 121 E HA 0.092 4.440 4.350 -0.003 0.000 0.257 121 E C -1.575 175.248 176.600 0.372 0.000 1.150 121 E CA -0.258 56.307 56.400 0.275 0.000 0.942 121 E CB 0.607 30.407 29.700 0.166 0.000 0.979 121 E HN 0.530 nan 8.360 nan 0.000 0.447 122 Y N 1.245 121.689 120.300 0.241 0.000 2.373 122 Y HA 0.382 4.931 4.550 -0.002 0.000 0.336 122 Y C -1.377 174.595 175.900 0.120 0.000 0.979 122 Y CA -1.117 57.085 58.100 0.169 0.000 1.080 122 Y CB 1.669 40.234 38.460 0.175 0.000 1.190 122 Y HN 0.477 nan 8.280 nan 0.000 0.446 123 V N 3.222 122.940 119.914 -0.325 0.000 2.376 123 V HA 0.793 4.911 4.120 -0.003 0.000 0.287 123 V C 0.151 175.919 176.094 -0.543 0.000 1.015 123 V CA -0.660 61.437 62.300 -0.338 0.000 0.834 123 V CB 0.840 32.615 31.823 -0.080 0.000 1.001 123 V HN 1.070 nan 8.190 nan 0.000 0.428 124 A N 4.056 126.497 122.820 -0.632 0.000 3.030 124 A HA 0.714 5.032 4.320 -0.003 0.000 0.273 124 A C 0.889 178.447 177.584 -0.044 0.000 1.841 124 A CA 0.635 52.434 52.037 -0.397 0.000 1.479 124 A CB -1.046 17.801 19.000 -0.256 0.000 1.048 124 A HN 1.444 nan 8.150 nan 0.000 0.612 125 G N -0.181 108.611 108.800 -0.014 0.000 3.257 125 G HA2 0.673 4.632 3.960 -0.003 0.000 0.205 125 G HA3 0.673 4.632 3.960 -0.003 0.000 0.205 125 G C 0.066 175.013 174.900 0.079 0.000 1.234 125 G CA -0.177 44.975 45.100 0.086 0.000 0.918 125 G HN 0.925 nan 8.290 nan 0.000 0.602 126 G N -1.043 107.811 108.800 0.090 0.000 2.511 126 G HA2 0.548 4.506 3.960 -0.003 0.000 0.318 126 G HA3 0.548 4.506 3.960 -0.003 0.000 0.318 126 G C -0.964 174.018 174.900 0.136 0.000 1.210 126 G CA -0.349 44.821 45.100 0.115 0.000 0.969 126 G HN 0.295 nan 8.290 nan 0.000 0.484 127 E N 0.421 120.713 120.200 0.154 0.000 2.354 127 E HA 0.120 4.468 4.350 -0.003 0.000 0.269 127 E C 1.152 177.868 176.600 0.193 0.000 1.036 127 E CA -0.558 55.944 56.400 0.171 0.000 0.876 127 E CB 1.744 31.561 29.700 0.195 0.000 1.009 127 E HN 0.493 nan 8.360 nan 0.000 0.416 128 M N 4.486 124.192 119.600 0.177 0.000 2.175 128 M HA -0.120 4.359 4.480 -0.003 0.000 0.264 128 M C 1.591 178.022 176.300 0.218 0.000 1.063 128 M CA 1.474 56.876 55.300 0.170 0.000 1.119 128 M CB -0.316 32.344 32.600 0.100 0.000 1.377 128 M HN 0.562 nan 8.290 nan 0.000 0.415 129 F N 0.250 120.253 119.950 0.089 0.000 2.134 129 F HA -0.160 4.366 4.527 -0.002 0.000 0.299 129 F C 2.144 177.990 175.800 0.076 0.000 1.097 129 F CA 2.076 60.119 58.000 0.072 0.000 1.264 129 F CB -0.628 38.411 39.000 0.064 0.000 1.001 129 F HN 0.205 nan 8.300 nan 0.000 0.479 130 S N -1.098 114.711 115.700 0.183 0.000 2.368 130 S HA -0.242 4.227 4.470 -0.003 0.000 0.224 130 S C 2.044 176.673 174.600 0.048 0.000 1.029 130 S CA 1.254 59.508 58.200 0.090 0.000 0.988 130 S CB -0.778 62.524 63.200 0.171 0.000 0.838 130 S HN 0.632 nan 8.310 nan 0.000 0.462 131 H N 0.525 119.588 119.070 -0.010 0.000 2.293 131 H HA -0.075 4.480 4.556 -0.003 0.000 0.300 131 H C 2.343 177.659 175.328 -0.021 0.000 1.082 131 H CA 1.569 57.576 56.048 -0.069 0.000 1.308 131 H CB -0.238 29.456 29.762 -0.114 0.000 1.375 131 H HN 0.268 nan 8.280 nan 0.000 0.495 132 L N 1.401 122.568 121.223 -0.092 0.000 2.012 132 L HA -0.172 4.167 4.340 -0.003 0.000 0.210 132 L C 2.527 179.178 176.870 -0.366 0.000 1.073 132 L CA 1.467 56.104 54.840 -0.337 0.000 0.748 132 L CB -0.545 41.264 42.059 -0.415 0.000 0.891 132 L HN 0.151 nan 8.230 nan 0.000 0.431 133 R N -0.288 119.988 120.500 -0.373 0.000 2.096 133 R HA -0.152 4.186 4.340 -0.003 0.000 0.235 133 R C 2.362 178.539 176.300 -0.206 0.000 1.127 133 R CA 1.564 57.455 56.100 -0.349 0.000 0.968 133 R CB -0.767 29.231 30.300 -0.503 0.000 0.861 133 R HN 0.510 nan 8.270 nan 0.000 0.440 134 R N 1.588 121.998 120.500 -0.149 0.000 2.088 134 R HA -0.099 4.239 4.340 -0.003 0.000 0.232 134 R C 2.274 178.522 176.300 -0.087 0.000 1.136 134 R CA 2.024 58.076 56.100 -0.080 0.000 0.926 134 R CB -0.466 29.821 30.300 -0.021 0.000 0.837 134 R HN 0.316 nan 8.270 nan 0.000 0.429 135 I N -2.018 118.485 120.570 -0.113 0.000 3.334 135 I HA 0.222 4.390 4.170 -0.003 0.000 0.282 135 I C 1.276 177.327 176.117 -0.109 0.000 1.313 135 I CA 0.864 62.108 61.300 -0.093 0.000 1.396 135 I CB -0.069 37.877 38.000 -0.091 0.000 1.054 135 I HN 0.578 nan 8.210 nan 0.000 0.495 136 G N 2.697 111.406 108.800 -0.153 0.000 4.655 136 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.220 136 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.220 136 G C 0.464 175.234 174.900 -0.216 0.000 1.403 136 G CA 0.481 45.491 45.100 -0.150 0.000 0.931 136 G HN 0.800 nan 8.290 nan 0.000 0.654 137 R N -0.894 119.485 120.500 -0.201 0.000 2.680 137 R HA 0.676 5.015 4.340 -0.003 0.000 0.269 137 R C -1.114 175.136 176.300 -0.082 0.000 1.026 137 R CA -1.055 54.883 56.100 -0.270 0.000 0.889 137 R CB 0.702 30.920 30.300 -0.137 0.000 1.241 137 R HN 0.273 nan 8.270 nan 0.000 0.463 138 F N 0.967 120.901 119.950 -0.026 0.000 2.370 138 F HA 0.388 4.914 4.527 -0.003 0.000 0.324 138 F C 1.237 177.033 175.800 -0.006 0.000 1.116 138 F CA -1.101 56.916 58.000 0.029 0.000 1.123 138 F CB 1.301 40.386 39.000 0.142 0.000 1.238 138 F HN 0.703 nan 8.300 nan 0.000 0.536 139 S N 0.163 115.949 115.700 0.144 0.000 2.593 139 S HA 0.134 4.602 4.470 -0.003 0.000 0.269 139 S C 0.886 175.485 174.600 -0.003 0.000 1.334 139 S CA -0.543 57.614 58.200 -0.070 0.000 1.015 139 S CB 0.730 63.715 63.200 -0.359 0.000 0.912 139 S HN 0.687 nan 8.310 nan 0.000 0.541 140 E N 1.431 121.622 120.200 -0.014 0.000 2.118 140 E HA -0.108 4.240 4.350 -0.003 0.000 0.195 140 E C -0.827 175.735 176.600 -0.064 0.000 0.992 140 E CA 1.475 57.922 56.400 0.078 0.000 0.804 140 E CB -1.191 28.574 29.700 0.109 0.000 0.741 140 E HN 0.609 nan 8.360 nan 0.000 0.458 141 P HA -0.144 nan 4.420 nan 0.000 0.216 141 P C 0.731 177.970 177.300 -0.102 0.000 1.153 141 P CA 1.311 64.265 63.100 -0.244 0.000 0.848 141 P CB -0.023 31.523 31.700 -0.256 0.000 0.787 142 H N -1.043 117.941 119.070 -0.143 0.000 2.389 142 H HA -0.020 4.534 4.556 -0.002 0.000 0.299 142 H C 1.945 177.196 175.328 -0.128 0.000 1.081 142 H CA 0.688 56.609 56.048 -0.211 0.000 1.345 142 H CB -0.202 29.448 29.762 -0.187 0.000 1.393 142 H HN 0.085 nan 8.280 nan 0.000 0.520 143 A N 1.339 124.312 122.820 0.255 0.000 1.898 143 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 143 A C 2.258 180.058 177.584 0.359 0.000 1.181 143 A CA 1.416 53.714 52.037 0.435 0.000 0.620 143 A CB -0.489 18.788 19.000 0.463 0.000 0.819 143 A HN 0.325 nan 8.150 nan 0.000 0.442 144 R N -1.587 118.986 120.500 0.122 0.000 2.120 144 R HA -0.160 4.178 4.340 -0.003 0.000 0.234 144 R C 1.877 178.203 176.300 0.043 0.000 1.123 144 R CA 1.772 57.782 56.100 -0.150 0.000 0.975 144 R CB -0.465 29.261 30.300 -0.957 0.000 0.866 144 R HN 0.478 nan 8.270 nan 0.000 0.446 145 F N 0.457 120.272 119.950 -0.224 0.000 2.102 145 F HA -0.198 4.327 4.527 -0.002 0.000 0.298 145 F C 1.351 176.987 175.800 -0.273 0.000 1.105 145 F CA 1.554 59.346 58.000 -0.346 0.000 1.239 145 F CB -0.584 38.074 39.000 -0.570 0.000 0.991 145 F HN 0.020 nan 8.300 nan 0.000 0.474 146 Y N -0.087 120.102 120.300 -0.184 0.000 2.200 146 Y HA -0.089 4.460 4.550 -0.002 0.000 0.290 146 Y C 2.673 178.492 175.900 -0.135 0.000 1.137 146 Y CA 0.666 58.601 58.100 -0.275 0.000 1.163 146 Y CB -0.976 37.469 38.460 -0.025 0.000 0.988 146 Y HN 0.166 nan 8.280 nan 0.000 0.518 147 A N 0.729 123.703 122.820 0.258 0.000 1.873 147 A HA -0.266 4.053 4.320 -0.003 0.000 0.218 147 A C 2.445 180.185 177.584 0.260 0.000 1.193 147 A CA 2.088 54.345 52.037 0.367 0.000 0.629 147 A CB -1.359 18.055 19.000 0.691 0.000 0.826 147 A HN 0.448 nan 8.150 nan 0.000 0.447 148 A N -0.749 122.173 122.820 0.170 0.000 1.903 148 A HA -0.310 4.009 4.320 -0.003 0.000 0.219 148 A C 2.110 179.698 177.584 0.007 0.000 1.191 148 A CA 2.032 54.048 52.037 -0.034 0.000 0.638 148 A CB -0.756 17.994 19.000 -0.416 0.000 0.823 148 A HN 0.686 nan 8.150 nan 0.000 0.451 149 Q N -0.723 118.922 119.800 -0.258 0.000 2.135 149 Q HA -0.101 4.238 4.340 -0.003 0.000 0.204 149 Q C 1.981 177.887 176.000 -0.158 0.000 0.981 149 Q CA 1.568 57.100 55.803 -0.452 0.000 0.856 149 Q CB -0.299 27.890 28.738 -0.916 0.000 0.902 149 Q HN 0.775 nan 8.270 nan 0.000 0.425 150 I N -0.368 120.124 120.570 -0.130 0.000 2.500 150 I HA -0.183 3.985 4.170 -0.003 0.000 0.252 150 I C 2.030 178.005 176.117 -0.235 0.000 1.142 150 I CA 0.473 61.609 61.300 -0.274 0.000 1.451 150 I CB -0.105 37.704 38.000 -0.318 0.000 1.093 150 I HN 0.048 nan 8.210 nan 0.000 0.430 151 V N 1.393 121.359 119.914 0.088 0.000 2.295 151 V HA -0.276 3.842 4.120 -0.003 0.000 0.246 151 V C 2.443 178.694 176.094 0.262 0.000 1.049 151 V CA 1.699 64.178 62.300 0.298 0.000 1.024 151 V CB -0.521 31.446 31.823 0.241 0.000 0.648 151 V HN 0.365 nan 8.190 nan 0.000 0.447 152 L N -0.290 121.097 121.223 0.273 0.000 2.079 152 L HA -0.189 4.150 4.340 -0.003 0.000 0.210 152 L C 2.607 179.638 176.870 0.269 0.000 1.081 152 L CA 1.983 57.029 54.840 0.343 0.000 0.752 152 L CB -1.025 41.383 42.059 0.580 0.000 0.896 152 L HN 0.377 nan 8.230 nan 0.000 0.433 153 T N -0.497 114.224 114.554 0.278 0.000 2.821 153 T HA -0.110 4.239 4.350 -0.003 0.000 0.267 153 T C 1.650 176.351 174.700 0.002 0.000 1.046 153 T CA 1.029 63.182 62.100 0.088 0.000 1.139 153 T CB -0.164 68.808 68.868 0.173 0.000 0.871 153 T HN 0.077 nan 8.240 nan 0.000 0.454 154 F N 1.541 121.370 119.950 -0.201 0.000 2.259 154 F HA 0.121 4.647 4.527 -0.003 0.000 0.298 154 F C 2.409 177.897 175.800 -0.520 0.000 1.088 154 F CA 0.111 57.764 58.000 -0.579 0.000 1.358 154 F CB -0.784 37.671 39.000 -0.907 0.000 1.040 154 F HN 0.296 nan 8.300 nan 0.000 0.505 155 E N -0.646 119.611 120.200 0.094 0.000 2.072 155 E HA -0.276 4.072 4.350 -0.003 0.000 0.191 155 E C 2.278 178.884 176.600 0.009 0.000 0.985 155 E CA 1.114 57.586 56.400 0.121 0.000 0.801 155 E CB -0.461 29.313 29.700 0.123 0.000 0.750 155 E HN 0.379 nan 8.360 nan 0.000 0.452 156 Y N 1.048 121.201 120.300 -0.245 0.000 2.089 156 Y HA -0.228 4.321 4.550 -0.003 0.000 0.282 156 Y C 1.891 177.644 175.900 -0.245 0.000 1.139 156 Y CA 1.539 59.446 58.100 -0.322 0.000 1.123 156 Y CB -0.579 37.352 38.460 -0.883 0.000 0.980 156 Y HN 0.062 nan 8.280 nan 0.000 0.493 157 L N 0.394 121.363 121.223 -0.423 0.000 2.012 157 L HA -0.276 4.062 4.340 -0.003 0.000 0.210 157 L C 2.501 179.201 176.870 -0.283 0.000 1.073 157 L CA 2.273 56.856 54.840 -0.429 0.000 0.748 157 L CB -1.485 40.474 42.059 -0.166 0.000 0.891 157 L HN 0.415 nan 8.230 nan 0.000 0.431 158 H N -2.393 116.532 119.070 -0.242 0.000 2.491 158 H HA -0.091 4.463 4.556 -0.003 0.000 0.290 158 H C 2.385 177.593 175.328 -0.199 0.000 1.050 158 H CA 0.751 56.683 56.048 -0.194 0.000 1.309 158 H CB 0.188 29.906 29.762 -0.074 0.000 1.392 158 H HN 0.323 nan 8.280 nan 0.000 0.554 159 S N 0.676 116.313 115.700 -0.105 0.000 2.419 159 S HA -0.093 4.375 4.470 -0.003 0.000 0.233 159 S C 1.478 175.916 174.600 -0.270 0.000 1.016 159 S CA 0.740 58.857 58.200 -0.137 0.000 0.974 159 S CB 0.035 63.169 63.200 -0.110 0.000 0.786 159 S HN 0.170 nan 8.310 nan 0.000 0.492 160 L N 1.921 122.857 121.223 -0.479 0.000 2.653 160 L HA 0.381 4.719 4.340 -0.003 0.000 0.231 160 L C 0.192 176.716 176.870 -0.575 0.000 1.153 160 L CA 0.361 54.764 54.840 -0.728 0.000 0.933 160 L CB -0.649 40.592 42.059 -1.364 0.000 1.175 160 L HN 0.197 nan 8.230 nan 0.000 0.473 161 D N 0.232 120.430 120.400 -0.336 0.000 2.800 161 D HA -0.215 4.423 4.640 -0.003 0.000 0.232 161 D C -0.046 176.104 176.300 -0.250 0.000 1.137 161 D CA 0.659 54.513 54.000 -0.244 0.000 0.718 161 D CB -1.062 39.617 40.800 -0.200 0.000 1.084 161 D HN 0.250 nan 8.370 nan 0.000 0.432 162 L N 0.826 121.902 121.223 -0.245 0.000 2.322 162 L HA 0.578 4.916 4.340 -0.003 0.000 0.281 162 L C 0.752 177.601 176.870 -0.035 0.000 1.014 162 L CA -1.007 53.736 54.840 -0.163 0.000 0.815 162 L CB 1.680 43.606 42.059 -0.221 0.000 1.247 162 L HN 0.003 nan 8.230 nan 0.000 0.421 163 I N -1.129 119.427 120.570 -0.023 0.000 2.441 163 I HA 0.296 4.465 4.170 -0.003 0.000 0.295 163 I C 0.149 176.292 176.117 0.045 0.000 0.994 163 I CA -0.723 60.566 61.300 -0.019 0.000 1.144 163 I CB 1.542 39.495 38.000 -0.078 0.000 1.314 163 I HN 0.527 nan 8.210 nan 0.000 0.445 164 Y N 5.667 125.883 120.300 -0.140 0.000 2.130 164 Y HA 0.039 4.588 4.550 -0.003 0.000 0.287 164 Y C 1.522 177.404 175.900 -0.031 0.000 1.124 164 Y CA 1.380 59.416 58.100 -0.107 0.000 1.118 164 Y CB 0.102 38.523 38.460 -0.065 0.000 0.994 164 Y HN 0.734 nan 8.280 nan 0.000 0.497 165 R N -0.184 120.239 120.500 -0.128 0.000 3.951 165 R HA -0.240 4.098 4.340 -0.003 0.000 0.352 165 R C -0.493 175.731 176.300 -0.126 0.000 1.178 165 R CA 1.064 57.098 56.100 -0.110 0.000 0.949 165 R CB -2.224 28.052 30.300 -0.040 0.000 1.452 165 R HN 0.420 nan 8.270 nan 0.000 0.540 166 D N -0.059 120.116 120.400 -0.375 0.000 2.881 166 D HA 0.141 4.780 4.640 -0.003 0.000 0.325 166 D C -0.729 175.521 176.300 -0.083 0.000 1.621 166 D CA -0.447 53.415 54.000 -0.230 0.000 0.785 166 D CB 0.411 41.001 40.800 -0.350 0.000 1.233 166 D HN 0.076 nan 8.370 nan 0.000 0.447 167 L N 2.291 123.625 121.223 0.184 0.000 2.499 167 L HA 0.288 4.627 4.340 -0.003 0.000 0.273 167 L C -0.158 176.596 176.870 -0.193 0.000 1.195 167 L CA 1.037 56.048 54.840 0.286 0.000 0.882 167 L CB -0.112 42.216 42.059 0.447 0.000 1.133 167 L HN 0.260 nan 8.230 nan 0.000 0.483 168 K N 2.496 122.777 120.400 -0.198 0.000 2.774 168 K HA 0.277 4.596 4.320 -0.003 0.000 0.283 168 K C -2.869 173.682 176.600 -0.081 0.000 1.050 168 K CA -1.169 54.839 56.287 -0.464 0.000 0.872 168 K CB 0.300 32.456 32.500 -0.573 0.000 1.434 168 K HN 0.080 nan 8.250 nan 0.000 0.372 169 P HA -0.242 nan 4.420 nan 0.000 0.218 169 P C 0.400 177.808 177.300 0.181 0.000 1.154 169 P CA 1.751 64.959 63.100 0.181 0.000 0.872 169 P CB 0.133 32.025 31.700 0.321 0.000 0.790 170 E N -1.019 119.249 120.200 0.113 0.000 2.209 170 E HA -0.160 4.189 4.350 -0.003 0.000 0.196 170 E C 1.108 177.725 176.600 0.028 0.000 0.993 170 E CA 1.121 57.520 56.400 -0.002 0.000 0.819 170 E CB -0.878 28.719 29.700 -0.171 0.000 0.745 170 E HN 0.463 nan 8.360 nan 0.000 0.477 171 N N -0.252 118.472 118.700 0.041 0.000 2.268 171 N HA 0.141 4.879 4.740 -0.003 0.000 0.204 171 N C -0.684 174.883 175.510 0.095 0.000 1.124 171 N CA -0.135 52.963 53.050 0.079 0.000 0.838 171 N CB 0.509 39.069 38.487 0.123 0.000 0.994 171 N HN 0.023 nan 8.380 nan 0.000 0.489 172 L N 1.512 122.785 121.223 0.085 0.000 2.341 172 L HA 0.495 4.834 4.340 -0.003 0.000 0.278 172 L C -0.995 175.926 176.870 0.085 0.000 1.005 172 L CA -0.857 54.024 54.840 0.069 0.000 0.818 172 L CB 1.721 43.800 42.059 0.034 0.000 1.259 172 L HN -0.131 nan 8.230 nan 0.000 0.418 173 L N 3.926 125.203 121.223 0.090 0.000 2.334 173 L HA 0.532 4.871 4.340 -0.003 0.000 0.276 173 L C -0.244 176.684 176.870 0.096 0.000 1.014 173 L CA -0.136 54.765 54.840 0.102 0.000 0.815 173 L CB 1.960 44.088 42.059 0.116 0.000 1.268 173 L HN 0.383 nan 8.230 nan 0.000 0.428 174 I N 2.815 123.446 120.570 0.102 0.000 2.307 174 I HA 0.215 4.383 4.170 -0.003 0.000 0.289 174 I C -0.313 175.882 176.117 0.130 0.000 1.021 174 I CA -0.834 60.539 61.300 0.122 0.000 1.224 174 I CB 1.029 39.111 38.000 0.136 0.000 1.376 174 I HN 0.640 nan 8.210 nan 0.000 0.470 175 D N 4.934 125.427 120.400 0.155 0.000 2.398 175 D HA 0.013 4.652 4.640 -0.003 0.000 0.247 175 D C 0.663 177.054 176.300 0.151 0.000 1.227 175 D CA -0.301 53.776 54.000 0.129 0.000 0.980 175 D CB 0.658 41.533 40.800 0.124 0.000 1.106 175 D HN 0.470 nan 8.370 nan 0.000 0.493 176 Q N -1.156 118.722 119.800 0.131 0.000 2.439 176 Q HA -0.148 4.190 4.340 -0.003 0.000 0.211 176 Q C 1.464 177.570 176.000 0.177 0.000 0.978 176 Q CA 0.912 56.838 55.803 0.206 0.000 0.897 176 Q CB -0.072 28.610 28.738 -0.095 0.000 0.956 176 Q HN 0.561 nan 8.270 nan 0.000 0.483 177 Q N -0.986 118.906 119.800 0.154 0.000 2.360 177 Q HA 0.053 4.392 4.340 -0.003 0.000 0.202 177 Q C 0.751 176.931 176.000 0.300 0.000 0.915 177 Q CA 0.444 56.364 55.803 0.196 0.000 0.943 177 Q CB 0.753 29.598 28.738 0.178 0.000 1.064 177 Q HN 0.563 nan 8.270 nan 0.000 0.511 178 G N 0.404 109.348 108.800 0.241 0.000 2.159 178 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.256 178 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.256 178 G C -0.349 174.731 174.900 0.299 0.000 0.977 178 G CA 0.030 45.248 45.100 0.197 0.000 0.652 178 G HN 0.273 nan 8.290 nan 0.000 0.531 179 Y N -0.146 120.308 120.300 0.256 0.000 2.403 179 Y HA 0.682 5.230 4.550 -0.003 0.000 0.323 179 Y C 1.396 177.403 175.900 0.179 0.000 1.226 179 Y CA -1.084 57.161 58.100 0.242 0.000 1.235 179 Y CB 0.795 39.411 38.460 0.260 0.000 1.248 179 Y HN 0.131 nan 8.280 nan 0.000 0.489 180 I N 1.803 122.493 120.570 0.200 0.000 2.696 180 I HA 0.086 4.255 4.170 -0.003 0.000 0.284 180 I C -0.439 175.822 176.117 0.240 0.000 1.129 180 I CA -0.010 61.366 61.300 0.126 0.000 1.410 180 I CB 0.770 38.755 38.000 -0.025 0.000 1.399 180 I HN 0.470 nan 8.210 nan 0.000 0.579 181 Q N 4.134 124.042 119.800 0.181 0.000 2.275 181 Q HA 0.371 4.710 4.340 -0.003 0.000 0.266 181 Q C -1.332 174.763 176.000 0.157 0.000 1.002 181 Q CA -0.391 55.532 55.803 0.201 0.000 0.761 181 Q CB 2.000 30.840 28.738 0.171 0.000 1.255 181 Q HN 0.402 nan 8.270 nan 0.000 0.446 182 V N 3.302 123.313 119.914 0.161 0.000 2.530 182 V HA 0.579 4.697 4.120 -0.003 0.000 0.282 182 V C 0.420 176.641 176.094 0.212 0.000 1.048 182 V CA 0.082 62.435 62.300 0.088 0.000 0.997 182 V CB 1.050 32.814 31.823 -0.098 0.000 0.987 182 V HN 0.931 nan 8.190 nan 0.000 0.477 183 T N 0.491 115.161 114.554 0.193 0.000 2.907 183 T HA 0.602 4.951 4.350 -0.003 0.000 0.290 183 T C -0.547 174.317 174.700 0.273 0.000 1.066 183 T CA -0.549 61.724 62.100 0.287 0.000 1.012 183 T CB 1.724 70.717 68.868 0.207 0.000 1.184 183 T HN 0.724 nan 8.240 nan 0.000 0.522 184 D N -0.153 120.443 120.400 0.327 0.000 4.465 184 D HA -0.171 4.468 4.640 -0.003 0.000 0.244 184 D C -0.838 175.554 176.300 0.153 0.000 1.062 184 D CA 0.258 54.380 54.000 0.205 0.000 1.227 184 D CB -1.362 39.462 40.800 0.039 0.000 0.829 184 D HN 0.633 nan 8.370 nan 0.000 0.402 185 F N 1.211 121.206 119.950 0.075 0.000 2.798 185 F HA 0.337 4.863 4.527 -0.003 0.000 0.291 185 F C 2.208 177.956 175.800 -0.085 0.000 1.174 185 F CA -0.062 57.982 58.000 0.074 0.000 1.392 185 F CB 0.551 39.638 39.000 0.145 0.000 0.966 185 F HN 0.423 nan 8.300 nan 0.000 0.509 186 G N 0.210 108.924 108.800 -0.143 0.000 2.469 186 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.220 186 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.220 186 G C 1.140 175.822 174.900 -0.362 0.000 1.136 186 G CA 0.949 45.855 45.100 -0.324 0.000 0.759 186 G HN 0.322 nan 8.290 nan 0.000 0.562 187 F N 1.071 120.865 119.950 -0.260 0.000 2.678 187 F HA 0.588 5.113 4.527 -0.003 0.000 0.305 187 F C 1.521 177.187 175.800 -0.223 0.000 1.090 187 F CA -1.257 56.538 58.000 -0.342 0.000 1.272 187 F CB -0.369 38.463 39.000 -0.281 0.000 1.060 187 F HN 0.148 nan 8.300 nan 0.000 0.576 188 A N 1.635 124.479 122.820 0.041 0.000 2.540 188 A HA 0.342 4.660 4.320 -0.003 0.000 0.239 188 A C 0.421 178.095 177.584 0.149 0.000 1.061 188 A CA 0.286 52.409 52.037 0.143 0.000 0.758 188 A CB 0.016 19.250 19.000 0.390 0.000 0.991 188 A HN 0.326 nan 8.150 nan 0.000 0.502 189 K N 1.566 122.039 120.400 0.122 0.000 2.543 189 K HA 0.378 4.696 4.320 -0.003 0.000 0.255 189 K C -0.796 175.841 176.600 0.061 0.000 0.934 189 K CA -0.669 55.692 56.287 0.124 0.000 0.810 189 K CB 1.538 34.100 32.500 0.103 0.000 1.315 189 K HN 0.777 nan 8.250 nan 0.000 0.433 190 R N 2.996 123.543 120.500 0.079 0.000 2.216 190 R HA 0.342 4.681 4.340 -0.003 0.000 0.332 190 R C -1.367 174.931 176.300 -0.004 0.000 1.056 190 R CA -0.336 55.737 56.100 -0.044 0.000 0.901 190 R CB 1.022 31.232 30.300 -0.150 0.000 1.039 190 R HN 0.304 nan 8.270 nan 0.000 0.456 191 V N 5.996 125.871 119.914 -0.066 0.000 2.569 191 V HA 0.392 4.510 4.120 -0.003 0.000 0.301 191 V C -1.488 174.552 176.094 -0.091 0.000 1.044 191 V CA -0.768 61.493 62.300 -0.065 0.000 0.874 191 V CB 1.669 33.431 31.823 -0.102 0.000 1.002 191 V HN 0.858 nan 8.190 nan 0.000 0.424 192 K N 5.862 126.227 120.400 -0.058 0.000 2.389 192 K HA 0.889 5.208 4.320 -0.003 0.000 0.261 192 K C 0.280 176.852 176.600 -0.048 0.000 1.014 192 K CA -0.056 56.196 56.287 -0.058 0.000 0.920 192 K CB 1.631 34.111 32.500 -0.032 0.000 1.149 192 K HN 1.379 nan 8.250 nan 0.000 0.444 193 G N 2.077 110.835 108.800 -0.071 0.000 2.390 193 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.202 193 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.202 193 G C -1.297 173.527 174.900 -0.128 0.000 1.210 193 G CA -0.900 44.161 45.100 -0.065 0.000 1.271 193 G HN 0.454 nan 8.290 nan 0.000 0.543 194 R N 0.020 120.432 120.500 -0.146 0.000 2.795 194 R HA 0.825 5.164 4.340 -0.003 0.000 0.275 194 R C -0.738 175.315 176.300 -0.412 0.000 0.981 194 R CA -0.134 55.761 56.100 -0.341 0.000 0.917 194 R CB 1.430 31.483 30.300 -0.411 0.000 1.202 194 R HN 0.799 nan 8.270 nan 0.000 0.469 195 T N -0.001 114.087 114.554 -0.777 0.000 2.888 195 T HA 0.775 5.123 4.350 -0.003 0.000 0.288 195 T C -1.354 172.700 174.700 -1.077 0.000 1.063 195 T CA -0.421 61.296 62.100 -0.638 0.000 1.010 195 T CB 0.878 69.464 68.868 -0.471 0.000 1.214 195 T HN 0.427 nan 8.240 nan 0.000 0.533 199 C N 1.174 120.321 119.300 -0.255 0.000 3.241 199 C HA 1.080 5.539 4.460 -0.003 0.000 0.312 199 C C 0.544 175.287 174.990 -0.412 0.000 1.350 199 C CA 0.237 58.947 59.018 -0.512 0.000 1.415 199 C CB 0.997 28.062 27.740 -1.124 0.000 1.770 199 C HN 1.484 nan 8.230 nan 0.000 0.466 200 G N 0.820 109.446 108.800 -0.290 0.000 2.236 200 G HA2 0.423 4.382 3.960 -0.003 0.000 0.231 200 G HA3 0.423 4.382 3.960 -0.003 0.000 0.231 200 G C -0.903 174.106 174.900 0.181 0.000 1.334 200 G CA 0.050 45.190 45.100 0.066 0.000 1.137 200 G HN 1.301 nan 8.290 nan 0.000 0.482 201 T N 2.625 117.290 114.554 0.186 0.000 2.824 201 T HA 0.602 4.950 4.350 -0.003 0.000 0.282 201 T C -1.527 173.330 174.700 0.262 0.000 0.993 201 T CA -0.582 61.642 62.100 0.207 0.000 0.967 201 T CB 2.423 71.399 68.868 0.180 0.000 0.960 201 T HN 0.265 nan 8.240 nan 0.000 0.441 202 P HA -0.235 nan 4.420 nan 0.000 0.219 202 P C 1.470 178.913 177.300 0.239 0.000 1.159 202 P CA 1.221 64.477 63.100 0.260 0.000 0.944 202 P CB 0.276 32.045 31.700 0.116 0.000 0.792 203 E N -2.022 118.321 120.200 0.239 0.000 2.171 203 E HA -0.189 4.159 4.350 -0.003 0.000 0.197 203 E C 1.374 178.102 176.600 0.214 0.000 0.997 203 E CA 1.378 57.920 56.400 0.236 0.000 0.810 203 E CB -0.734 29.163 29.700 0.329 0.000 0.738 203 E HN 0.456 nan 8.360 nan 0.000 0.467 204 Y N -0.901 119.541 120.300 0.236 0.000 2.485 204 Y HA 0.251 4.799 4.550 -0.002 0.000 0.260 204 Y C 0.130 176.196 175.900 0.278 0.000 1.173 204 Y CA -0.581 57.690 58.100 0.284 0.000 1.252 204 Y CB 0.435 39.037 38.460 0.237 0.000 1.123 204 Y HN -0.136 nan 8.280 nan 0.000 0.524 205 L N 0.870 122.260 121.223 0.279 0.000 2.426 205 L HA 0.332 4.670 4.340 -0.003 0.000 0.271 205 L C 0.620 177.375 176.870 -0.191 0.000 1.169 205 L CA -0.622 54.247 54.840 0.047 0.000 0.836 205 L CB 0.553 42.618 42.059 0.011 0.000 1.112 205 L HN 0.085 nan 8.230 nan 0.000 0.465 206 A N 4.572 127.090 122.820 -0.503 0.000 2.322 206 A HA 0.436 4.755 4.320 -0.003 0.000 0.269 206 A C -1.725 175.358 177.584 -0.835 0.000 1.094 206 A CA -1.351 50.035 52.037 -1.085 0.000 0.807 206 A CB 0.389 18.883 19.000 -0.843 0.000 1.047 206 A HN 0.579 nan 8.150 nan 0.000 0.487 207 P HA -0.230 nan 4.420 nan 0.000 0.215 207 P C 1.314 178.368 177.300 -0.411 0.000 1.157 207 P CA 1.812 64.564 63.100 -0.581 0.000 0.874 207 P CB 0.085 31.459 31.700 -0.542 0.000 0.790 208 E N -0.107 119.851 120.200 -0.404 0.000 2.160 208 E HA -0.170 4.179 4.350 -0.003 0.000 0.195 208 E C 1.987 178.431 176.600 -0.260 0.000 0.991 208 E CA 1.253 57.490 56.400 -0.271 0.000 0.810 208 E CB -1.225 28.346 29.700 -0.215 0.000 0.742 208 E HN 0.304 nan 8.360 nan 0.000 0.466 209 I N 1.088 121.405 120.570 -0.421 0.000 2.233 209 I HA -0.197 3.971 4.170 -0.003 0.000 0.243 209 I C 2.706 178.668 176.117 -0.257 0.000 1.093 209 I CA 0.826 61.888 61.300 -0.397 0.000 1.380 209 I CB -0.237 37.421 38.000 -0.571 0.000 1.067 209 I HN -0.016 nan 8.210 nan 0.000 0.413 210 I N 0.302 120.683 120.570 -0.316 0.000 2.248 210 I HA -0.287 3.882 4.170 -0.003 0.000 0.248 210 I C 1.839 177.821 176.117 -0.225 0.000 1.107 210 I CA 1.268 62.370 61.300 -0.330 0.000 1.373 210 I CB -0.158 37.624 38.000 -0.363 0.000 1.055 210 I HN 0.240 nan 8.210 nan 0.000 0.418 211 L N 0.053 121.172 121.223 -0.173 0.000 2.607 211 L HA 0.141 4.479 4.340 -0.003 0.000 0.228 211 L C 1.042 177.894 176.870 -0.030 0.000 1.123 211 L CA 0.361 55.140 54.840 -0.102 0.000 0.890 211 L CB -0.721 41.277 42.059 -0.102 0.000 1.103 211 L HN 0.151 nan 8.230 nan 0.000 0.468 212 S N -0.275 115.426 115.700 0.001 0.000 3.706 212 S HA -0.173 4.295 4.470 -0.003 0.000 0.363 212 S C 1.317 176.036 174.600 0.199 0.000 0.999 212 S CA 0.461 58.743 58.200 0.137 0.000 1.143 212 S CB -1.097 62.188 63.200 0.142 0.000 0.902 212 S HN 0.374 nan 8.310 nan 0.000 0.476 213 K N 0.678 121.115 120.400 0.062 0.000 2.400 213 K HA 0.339 4.658 4.320 -0.003 0.000 0.194 213 K C 1.291 177.763 176.600 -0.213 0.000 1.033 213 K CA 0.903 57.205 56.287 0.025 0.000 1.021 213 K CB -0.028 32.449 32.500 -0.039 0.000 0.808 213 K HN 1.052 nan 8.250 nan 0.000 0.505 214 G N 1.408 109.912 108.800 -0.492 0.000 2.712 214 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.686 214 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.686 214 G C -0.991 173.582 174.900 -0.544 0.000 1.181 214 G CA -0.483 43.836 45.100 -1.301 0.000 0.762 214 G HN 0.206 nan 8.290 nan 0.000 0.641 215 Y N -1.010 118.900 120.300 -0.650 0.000 2.818 215 Y HA 0.809 5.358 4.550 -0.003 0.000 0.341 215 Y C -0.137 175.569 175.900 -0.323 0.000 1.283 215 Y CA -0.468 57.399 58.100 -0.388 0.000 1.075 215 Y CB 0.695 38.968 38.460 -0.310 0.000 1.370 215 Y HN 0.947 nan 8.280 nan 0.000 0.448 216 N N -0.650 118.046 118.700 -0.006 0.000 3.082 216 N HA 0.229 4.967 4.740 -0.003 0.000 0.226 216 N C 0.255 175.707 175.510 -0.097 0.000 1.592 216 N CA -0.527 52.460 53.050 -0.105 0.000 1.064 216 N CB 0.528 38.910 38.487 -0.175 0.000 2.854 216 N HN 0.642 nan 8.380 nan 0.000 0.393 217 K N 0.632 120.885 120.400 -0.245 0.000 2.209 217 K HA 0.028 4.347 4.320 -0.003 0.000 0.204 217 K C 1.726 178.191 176.600 -0.225 0.000 1.048 217 K CA 1.226 57.218 56.287 -0.491 0.000 0.940 217 K CB -0.141 31.942 32.500 -0.695 0.000 0.729 217 K HN 0.358 nan 8.250 nan 0.000 0.451 218 A N 1.594 124.418 122.820 0.008 0.000 2.024 218 A HA -0.148 4.171 4.320 -0.003 0.000 0.220 218 A C 2.399 180.075 177.584 0.152 0.000 1.164 218 A CA 1.783 53.931 52.037 0.185 0.000 0.643 218 A CB -0.867 18.221 19.000 0.147 0.000 0.806 218 A HN 0.234 nan 8.150 nan 0.000 0.451 219 V N -2.326 117.586 119.914 -0.004 0.000 2.515 219 V HA -0.176 3.943 4.120 -0.003 0.000 0.250 219 V C 1.729 177.856 176.094 0.055 0.000 1.058 219 V CA 2.215 64.495 62.300 -0.033 0.000 1.064 219 V CB -0.797 30.863 31.823 -0.272 0.000 0.675 219 V HN 0.371 nan 8.190 nan 0.000 0.461 220 D N 0.040 120.355 120.400 -0.141 0.000 2.144 220 D HA -0.141 4.498 4.640 -0.003 0.000 0.199 220 D C 1.841 178.126 176.300 -0.024 0.000 0.984 220 D CA 1.844 55.644 54.000 -0.333 0.000 0.834 220 D CB -0.302 39.831 40.800 -1.112 0.000 0.955 220 D HN 0.734 nan 8.370 nan 0.000 0.465 221 W N 0.487 121.950 121.300 0.272 0.000 2.388 221 W HA -0.083 4.575 4.660 -0.002 0.000 0.294 221 W C 2.422 179.149 176.519 0.346 0.000 1.212 221 W CA -0.269 57.287 57.345 0.351 0.000 1.271 221 W CB -0.419 29.221 29.460 0.300 0.000 1.126 221 W HN 0.074 nan 8.180 nan 0.000 0.535 222 W N 1.597 123.105 121.300 0.347 0.000 2.355 222 W HA -0.224 4.434 4.660 -0.003 0.000 0.309 222 W C 2.078 178.749 176.519 0.253 0.000 1.206 222 W CA 2.418 59.907 57.345 0.240 0.000 1.284 222 W CB -0.981 28.553 29.460 0.123 0.000 1.145 222 W HN -0.093 nan 8.180 nan 0.000 0.502 223 A N 1.604 124.752 122.820 0.546 0.000 1.948 223 A HA -0.245 4.074 4.320 -0.003 0.000 0.220 223 A C 2.281 180.143 177.584 0.462 0.000 1.177 223 A CA 1.809 54.168 52.037 0.537 0.000 0.636 223 A CB -1.324 18.010 19.000 0.557 0.000 0.815 223 A HN 0.440 nan 8.150 nan 0.000 0.449 224 L N -0.588 120.922 121.223 0.478 0.000 2.042 224 L HA -0.157 4.182 4.340 -0.003 0.000 0.210 224 L C 2.500 179.537 176.870 0.278 0.000 1.076 224 L CA 1.965 57.069 54.840 0.440 0.000 0.749 224 L CB -0.992 41.423 42.059 0.593 0.000 0.893 224 L HN 0.465 nan 8.230 nan 0.000 0.432 225 G N -0.879 108.021 108.800 0.166 0.000 2.422 225 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.218 225 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.218 225 G C 1.562 176.429 174.900 -0.056 0.000 1.146 225 G CA 0.945 46.042 45.100 -0.005 0.000 0.769 225 G HN 0.328 nan 8.290 nan 0.000 0.547 226 V N 1.124 120.960 119.914 -0.130 0.000 2.307 226 V HA -0.077 4.041 4.120 -0.003 0.000 0.245 226 V C 2.642 178.725 176.094 -0.019 0.000 1.045 226 V CA 1.308 63.463 62.300 -0.241 0.000 1.024 226 V CB -0.437 31.055 31.823 -0.552 0.000 0.651 226 V HN 0.342 nan 8.190 nan 0.000 0.449 227 L N 0.011 121.400 121.223 0.275 0.000 2.042 227 L HA -0.172 4.167 4.340 -0.003 0.000 0.210 227 L C 2.278 179.302 176.870 0.255 0.000 1.076 227 L CA 2.256 57.350 54.840 0.425 0.000 0.749 227 L CB -0.600 41.729 42.059 0.450 0.000 0.893 227 L HN 0.273 nan 8.230 nan 0.000 0.432 228 I N -1.228 119.455 120.570 0.187 0.000 2.252 228 I HA -0.328 3.840 4.170 -0.003 0.000 0.245 228 I C 2.515 178.657 176.117 0.041 0.000 1.102 228 I CA 1.098 62.457 61.300 0.099 0.000 1.385 228 I CB -0.461 37.521 38.000 -0.030 0.000 1.064 228 I HN 0.248 nan 8.210 nan 0.000 0.414 229 Y N 1.900 122.163 120.300 -0.061 0.000 2.097 229 Y HA -0.332 4.217 4.550 -0.003 0.000 0.282 229 Y C 2.585 178.466 175.900 -0.032 0.000 1.152 229 Y CA 2.197 60.292 58.100 -0.010 0.000 1.136 229 Y CB -0.402 38.019 38.460 -0.065 0.000 0.975 229 Y HN 0.192 nan 8.280 nan 0.000 0.498 230 E N -0.405 119.951 120.200 0.260 0.000 2.118 230 E HA -0.237 4.111 4.350 -0.003 0.000 0.195 230 E C 2.118 178.685 176.600 -0.054 0.000 0.992 230 E CA 1.686 58.150 56.400 0.106 0.000 0.804 230 E CB -0.218 29.573 29.700 0.151 0.000 0.741 230 E HN 0.564 nan 8.360 nan 0.000 0.458 231 M N -0.034 119.548 119.600 -0.031 0.000 2.132 231 M HA -0.095 4.383 4.480 -0.003 0.000 0.263 231 M C 2.317 178.511 176.300 -0.177 0.000 1.065 231 M CA 1.484 56.676 55.300 -0.180 0.000 1.122 231 M CB -0.069 32.624 32.600 0.155 0.000 1.365 231 M HN 0.212 nan 8.290 nan 0.000 0.411 232 A N -0.673 122.103 122.820 -0.075 0.000 2.218 232 A HA 0.379 4.697 4.320 -0.003 0.000 0.209 232 A C 1.993 179.675 177.584 0.163 0.000 1.168 232 A CA 1.139 53.144 52.037 -0.055 0.000 0.804 232 A CB -0.315 18.437 19.000 -0.413 0.000 0.834 232 A HN 0.466 nan 8.150 nan 0.000 0.482 233 A N -2.675 120.135 122.820 -0.017 0.000 2.074 233 A HA 0.483 4.802 4.320 -0.003 0.000 0.200 233 A C 1.745 179.188 177.584 -0.236 0.000 1.335 233 A CA 1.143 53.056 52.037 -0.206 0.000 0.922 233 A CB -0.072 18.400 19.000 -0.879 0.000 0.972 233 A HN 1.659 nan 8.150 nan 0.000 0.475 234 G N -1.909 106.756 108.800 -0.226 0.000 2.232 234 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.226 234 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.226 234 G C 0.091 174.982 174.900 -0.014 0.000 0.996 234 G CA 0.510 45.534 45.100 -0.127 0.000 0.626 234 G HN 1.579 nan 8.290 nan 0.000 0.509 235 Y N -0.790 119.500 120.300 -0.016 0.000 2.562 235 Y HA 0.811 5.359 4.550 -0.003 0.000 0.345 235 Y C -2.819 173.148 175.900 0.111 0.000 1.045 235 Y CA -2.953 55.134 58.100 -0.022 0.000 1.028 235 Y CB 1.085 39.453 38.460 -0.153 0.000 1.297 235 Y HN 0.075 nan 8.280 nan 0.000 0.463 236 P HA 0.103 nan 4.420 nan 0.000 0.271 236 P C -2.148 175.013 177.300 -0.231 0.000 1.218 236 P CA -1.432 61.665 63.100 -0.006 0.000 0.780 236 P CB 1.496 33.244 31.700 0.079 0.000 0.901 237 P HA -0.111 nan 4.420 nan 0.000 0.219 237 P C 0.222 176.862 177.300 -1.100 0.000 1.146 237 P CA 1.558 63.737 63.100 -1.535 0.000 0.808 237 P CB -0.093 30.366 31.700 -2.068 0.000 0.779 238 F N -1.409 118.415 119.950 -0.212 0.000 2.928 238 F HA 0.326 4.852 4.527 -0.003 0.000 0.337 238 F C 0.732 176.513 175.800 -0.031 0.000 1.259 238 F CA -1.201 56.740 58.000 -0.098 0.000 1.267 238 F CB -0.466 38.492 39.000 -0.070 0.000 0.986 238 F HN -0.235 nan 8.300 nan 0.000 0.507 239 F N 2.163 122.111 119.950 -0.003 0.000 2.450 239 F HA 0.615 5.140 4.527 -0.003 0.000 0.339 239 F C 0.221 176.013 175.800 -0.013 0.000 1.146 239 F CA -0.332 57.674 58.000 0.011 0.000 1.267 239 F CB 0.499 39.514 39.000 0.026 0.000 1.178 239 F HN 0.141 nan 8.300 nan 0.000 0.585 240 A N 4.226 126.329 122.820 -1.196 0.000 2.583 240 A HA 0.306 4.625 4.320 -0.003 0.000 0.292 240 A C -0.313 176.722 177.584 -0.914 0.000 1.045 240 A CA -0.589 50.995 52.037 -0.755 0.000 0.672 240 A CB 0.519 19.310 19.000 -0.349 0.000 1.283 240 A HN 0.606 nan 8.150 nan 0.000 0.419 241 D N 0.264 120.399 120.400 -0.442 0.000 2.194 241 D HA 0.027 4.666 4.640 -0.003 0.000 0.204 241 D C 0.038 176.209 176.300 -0.215 0.000 0.964 241 D CA 1.429 55.270 54.000 -0.265 0.000 0.846 241 D CB 0.267 41.012 40.800 -0.092 0.000 0.962 241 D HN 0.396 nan 8.370 nan 0.000 0.490 242 Q N -0.009 119.668 119.800 -0.205 0.000 2.307 242 Q HA 0.252 4.591 4.340 -0.003 0.000 0.262 242 Q C -1.790 174.076 176.000 -0.223 0.000 0.961 242 Q CA -2.166 53.541 55.803 -0.161 0.000 0.882 242 Q CB 1.563 30.239 28.738 -0.103 0.000 1.264 242 Q HN -0.081 nan 8.270 nan 0.000 0.446 243 P HA -0.194 nan 4.420 nan 0.000 0.216 243 P C 1.054 178.069 177.300 -0.474 0.000 1.154 243 P CA 1.383 64.262 63.100 -0.369 0.000 0.865 243 P CB 0.235 31.844 31.700 -0.151 0.000 0.789 244 I N -0.837 119.642 120.570 -0.151 0.000 2.163 244 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 244 I C 2.470 178.540 176.117 -0.078 0.000 1.085 244 I CA 1.662 62.954 61.300 -0.013 0.000 1.347 244 I CB -0.832 37.176 38.000 0.014 0.000 1.044 244 I HN 0.049 nan 8.210 nan 0.000 0.408 245 Q N 0.616 120.340 119.800 -0.126 0.000 2.124 245 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 245 Q C 2.373 178.288 176.000 -0.141 0.000 0.977 245 Q CA 1.440 57.179 55.803 -0.108 0.000 0.850 245 Q CB -0.180 28.492 28.738 -0.109 0.000 0.901 245 Q HN 0.570 nan 8.270 nan 0.000 0.429 246 I N 0.027 120.431 120.570 -0.277 0.000 2.163 246 I HA -0.312 3.856 4.170 -0.003 0.000 0.243 246 I C 1.956 177.947 176.117 -0.210 0.000 1.085 246 I CA 1.429 62.559 61.300 -0.283 0.000 1.347 246 I CB -0.485 37.227 38.000 -0.479 0.000 1.044 246 I HN 0.158 nan 8.210 nan 0.000 0.408 247 Y N 1.125 121.382 120.300 -0.071 0.000 2.224 247 Y HA -0.179 4.369 4.550 -0.003 0.000 0.289 247 Y C 2.544 178.376 175.900 -0.114 0.000 1.146 247 Y CA 0.858 58.893 58.100 -0.108 0.000 1.182 247 Y CB -0.935 37.468 38.460 -0.094 0.000 0.983 247 Y HN 0.240 nan 8.280 nan 0.000 0.524 248 E N 0.233 120.466 120.200 0.054 0.000 2.150 248 E HA -0.173 4.176 4.350 -0.003 0.000 0.193 248 E C 1.967 178.566 176.600 -0.002 0.000 0.985 248 E CA 1.047 57.457 56.400 0.016 0.000 0.814 248 E CB -0.115 29.592 29.700 0.011 0.000 0.752 248 E HN 0.514 nan 8.360 nan 0.000 0.466 249 K N 0.595 120.999 120.400 0.007 0.000 2.031 249 K HA -0.061 4.258 4.320 -0.003 0.000 0.205 249 K C 2.225 178.791 176.600 -0.057 0.000 1.049 249 K CA 0.848 57.183 56.287 0.079 0.000 0.939 249 K CB -0.097 32.526 32.500 0.206 0.000 0.717 249 K HN 0.106 nan 8.250 nan 0.000 0.438 250 I N 1.046 121.425 120.570 -0.317 0.000 2.151 250 I HA -0.298 3.871 4.170 -0.003 0.000 0.243 250 I C 2.285 178.190 176.117 -0.354 0.000 1.080 250 I CA 1.243 62.116 61.300 -0.711 0.000 1.339 250 I CB -0.364 37.377 38.000 -0.432 0.000 1.039 250 I HN -0.057 nan 8.210 nan 0.000 0.409 251 V N 0.799 120.598 119.914 -0.192 0.000 2.490 251 V HA -0.245 3.874 4.120 -0.003 0.000 0.250 251 V C 2.585 178.641 176.094 -0.064 0.000 1.061 251 V CA 2.162 64.380 62.300 -0.136 0.000 1.064 251 V CB -0.522 31.246 31.823 -0.092 0.000 0.670 251 V HN 0.618 nan 8.190 nan 0.000 0.461 252 S N -0.085 115.601 115.700 -0.022 0.000 2.489 252 S HA 0.089 4.558 4.470 -0.003 0.000 0.228 252 S C 1.885 176.530 174.600 0.075 0.000 0.995 252 S CA 1.117 59.333 58.200 0.027 0.000 0.934 252 S CB 0.131 63.356 63.200 0.042 0.000 0.771 252 S HN 1.096 nan 8.310 nan 0.000 0.522 253 G N 1.574 110.445 108.800 0.118 0.000 2.228 253 G HA2 -0.329 3.630 3.960 -0.003 0.000 0.270 253 G HA3 -0.329 3.630 3.960 -0.003 0.000 0.270 253 G C 0.018 175.076 174.900 0.263 0.000 0.976 253 G CA 0.663 45.912 45.100 0.248 0.000 0.636 253 G HN 0.658 nan 8.290 nan 0.000 0.542 254 K N 0.399 120.909 120.400 0.185 0.000 2.416 254 K HA 0.456 4.774 4.320 -0.003 0.000 0.283 254 K C -0.168 176.433 176.600 0.002 0.000 1.037 254 K CA -0.088 56.246 56.287 0.077 0.000 0.995 254 K CB 1.871 34.396 32.500 0.043 0.000 0.938 254 K HN 0.090 nan 8.250 nan 0.000 0.475 255 V N 3.551 123.353 119.914 -0.187 0.000 2.735 255 V HA 0.365 4.483 4.120 -0.003 0.000 0.310 255 V C -0.323 175.433 176.094 -0.563 0.000 1.061 255 V CA -0.956 61.047 62.300 -0.494 0.000 0.913 255 V CB 1.951 33.335 31.823 -0.732 0.000 1.005 255 V HN 0.707 nan 8.190 nan 0.000 0.428 256 R N 3.020 123.209 120.500 -0.518 0.000 2.393 256 R HA 0.581 4.920 4.340 -0.003 0.000 0.315 256 R C -1.671 174.393 176.300 -0.394 0.000 0.952 256 R CA -0.435 55.445 56.100 -0.366 0.000 0.842 256 R CB 0.966 31.158 30.300 -0.180 0.000 1.163 256 R HN 0.533 nan 8.270 nan 0.000 0.450 257 F N 4.732 124.582 119.950 -0.167 0.000 2.399 257 F HA 0.426 4.951 4.527 -0.003 0.000 0.334 257 F C -1.447 174.025 175.800 -0.547 0.000 1.097 257 F CA -2.337 55.404 58.000 -0.432 0.000 1.076 257 F CB 0.643 39.436 39.000 -0.345 0.000 1.162 257 F HN 0.419 nan 8.300 nan 0.000 0.495 258 P HA 0.041 nan 4.420 nan 0.000 0.269 258 P C 0.616 177.672 177.300 -0.406 0.000 1.217 258 P CA 0.039 62.785 63.100 -0.589 0.000 0.783 258 P CB 0.613 31.740 31.700 -0.955 0.000 0.898 259 S N 0.451 116.035 115.700 -0.194 0.000 2.370 259 S HA -0.260 4.209 4.470 -0.003 0.000 0.226 259 S C 1.703 176.289 174.600 -0.024 0.000 1.033 259 S CA 1.479 59.639 58.200 -0.067 0.000 1.011 259 S CB -1.417 61.785 63.200 0.004 0.000 0.852 259 S HN 0.694 nan 8.310 nan 0.000 0.457 260 H N -0.512 118.581 119.070 0.038 0.000 2.546 260 H HA 0.151 4.706 4.556 -0.003 0.000 0.277 260 H C -0.216 175.215 175.328 0.172 0.000 1.004 260 H CA -0.046 56.053 56.048 0.084 0.000 1.231 260 H CB -0.622 29.183 29.762 0.072 0.000 1.382 260 H HN 0.319 nan 8.280 nan 0.000 0.580 261 F N 3.796 123.520 119.950 -0.377 0.000 2.578 261 F HA 0.038 4.563 4.527 -0.003 0.000 0.376 261 F C 1.202 176.888 175.800 -0.190 0.000 1.085 261 F CA -0.565 57.251 58.000 -0.306 0.000 1.260 261 F CB 0.624 39.361 39.000 -0.438 0.000 1.095 261 F HN 0.180 nan 8.300 nan 0.000 0.573 262 S N 1.571 117.240 115.700 -0.051 0.000 2.608 262 S HA 0.161 4.629 4.470 -0.003 0.000 0.261 262 S C 1.224 175.770 174.600 -0.090 0.000 1.314 262 S CA -0.345 57.834 58.200 -0.035 0.000 0.992 262 S CB 1.067 64.275 63.200 0.014 0.000 0.935 262 S HN 0.545 nan 8.310 nan 0.000 0.564 263 S N 1.100 116.770 115.700 -0.050 0.000 2.348 263 S HA -0.117 4.352 4.470 -0.003 0.000 0.221 263 S C 1.399 175.962 174.600 -0.062 0.000 1.033 263 S CA 1.492 59.652 58.200 -0.066 0.000 1.010 263 S CB -0.768 62.417 63.200 -0.024 0.000 0.891 263 S HN 0.812 nan 8.310 nan 0.000 0.442 264 D N 1.189 121.607 120.400 0.031 0.000 2.158 264 D HA -0.089 4.549 4.640 -0.003 0.000 0.197 264 D C 1.822 178.106 176.300 -0.028 0.000 0.995 264 D CA 0.555 54.643 54.000 0.148 0.000 0.846 264 D CB -0.419 40.554 40.800 0.289 0.000 0.941 264 D HN 0.220 nan 8.370 nan 0.000 0.456 265 L N 0.995 122.045 121.223 -0.288 0.000 2.027 265 L HA -0.099 4.240 4.340 -0.003 0.000 0.206 265 L C 1.918 178.371 176.870 -0.696 0.000 1.074 265 L CA 1.772 56.103 54.840 -0.849 0.000 0.745 265 L CB -0.397 41.101 42.059 -0.934 0.000 0.898 265 L HN -0.199 nan 8.230 nan 0.000 0.433 266 K N -0.327 119.712 120.400 -0.602 0.000 2.032 266 K HA -0.247 4.071 4.320 -0.003 0.000 0.209 266 K C 1.917 178.207 176.600 -0.516 0.000 1.048 266 K CA 1.977 57.745 56.287 -0.865 0.000 0.927 266 K CB -0.387 31.622 32.500 -0.817 0.000 0.712 266 K HN 0.463 nan 8.250 nan 0.000 0.441 267 D N 0.292 120.525 120.400 -0.278 0.000 2.104 267 D HA -0.183 4.456 4.640 -0.003 0.000 0.194 267 D C 1.792 177.968 176.300 -0.207 0.000 0.994 267 D CA 0.872 54.804 54.000 -0.113 0.000 0.830 267 D CB -0.007 40.846 40.800 0.089 0.000 0.959 267 D HN 0.032 nan 8.370 nan 0.000 0.452 268 L N -0.132 120.835 121.223 -0.427 0.000 2.012 268 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 268 L C 1.964 178.557 176.870 -0.463 0.000 1.073 268 L CA 1.463 55.854 54.840 -0.749 0.000 0.748 268 L CB -0.602 40.880 42.059 -0.962 0.000 0.891 268 L HN 0.145 nan 8.230 nan 0.000 0.431 269 L N -0.405 120.592 121.223 -0.376 0.000 2.141 269 L HA -0.117 4.221 4.340 -0.003 0.000 0.209 269 L C 2.686 179.532 176.870 -0.040 0.000 1.094 269 L CA 1.526 56.272 54.840 -0.156 0.000 0.763 269 L CB -0.878 41.193 42.059 0.020 0.000 0.908 269 L HN 0.282 nan 8.230 nan 0.000 0.437 270 R N -0.840 119.641 120.500 -0.032 0.000 2.148 270 R HA -0.064 4.274 4.340 -0.003 0.000 0.227 270 R C 1.666 177.901 176.300 -0.108 0.000 1.103 270 R CA 0.907 57.024 56.100 0.029 0.000 0.983 270 R CB -0.241 30.089 30.300 0.050 0.000 0.874 270 R HN 0.489 nan 8.270 nan 0.000 0.451 271 N N 0.343 118.857 118.700 -0.310 0.000 2.416 271 N HA -0.010 4.729 4.740 -0.003 0.000 0.177 271 N C 1.668 176.997 175.510 -0.301 0.000 1.036 271 N CA 0.668 53.398 53.050 -0.533 0.000 0.901 271 N CB 0.320 37.888 38.487 -1.532 0.000 0.976 271 N HN 0.208 nan 8.380 nan 0.000 0.444 272 L N 0.372 121.484 121.223 -0.185 0.000 2.202 272 L HA 0.139 4.477 4.340 -0.003 0.000 0.205 272 L C 0.953 177.796 176.870 -0.045 0.000 1.083 272 L CA 0.458 55.292 54.840 -0.010 0.000 0.790 272 L CB 0.094 42.159 42.059 0.010 0.000 0.942 272 L HN -0.014 nan 8.230 nan 0.000 0.452 273 L N 1.005 122.118 121.223 -0.184 0.000 2.934 273 L HA 0.167 4.505 4.340 -0.003 0.000 0.233 273 L C -0.107 176.779 176.870 0.026 0.000 1.358 273 L CA -0.197 54.385 54.840 -0.430 0.000 1.233 273 L CB -0.204 41.587 42.059 -0.446 0.000 1.594 273 L HN 0.160 nan 8.230 nan 0.000 0.439 274 Q N 0.367 120.313 119.800 0.244 0.000 2.331 274 Q HA 0.167 4.506 4.340 -0.003 0.000 0.257 274 Q C 0.957 177.210 176.000 0.421 0.000 0.957 274 Q CA -0.085 55.886 55.803 0.279 0.000 0.923 274 Q CB 2.339 31.184 28.738 0.179 0.000 1.212 274 Q HN 0.188 nan 8.270 nan 0.000 0.443 275 V N 1.753 121.863 119.914 0.327 0.000 2.667 275 V HA -0.142 3.976 4.120 -0.003 0.000 0.252 275 V C 0.774 176.913 176.094 0.075 0.000 1.065 275 V CA 1.180 63.571 62.300 0.152 0.000 1.083 275 V CB -0.130 31.737 31.823 0.074 0.000 0.692 275 V HN 0.627 nan 8.190 nan 0.000 0.468 276 D N 0.357 120.818 120.400 0.101 0.000 2.352 276 D HA 0.119 4.758 4.640 -0.003 0.000 0.245 276 D C 1.102 177.455 176.300 0.089 0.000 1.224 276 D CA 0.112 54.155 54.000 0.073 0.000 0.879 276 D CB 0.783 41.625 40.800 0.070 0.000 1.057 276 D HN 0.168 nan 8.370 nan 0.000 0.491 277 L N 2.812 124.074 121.223 0.064 0.000 2.353 277 L HA -0.152 4.187 4.340 -0.003 0.000 0.220 277 L C 2.294 179.212 176.870 0.080 0.000 1.133 277 L CA 1.405 56.290 54.840 0.075 0.000 0.798 277 L CB -0.589 41.494 42.059 0.040 0.000 0.922 277 L HN 0.511 nan 8.230 nan 0.000 0.445 278 T N -3.929 110.665 114.554 0.067 0.000 3.085 278 T HA -0.070 4.279 4.350 -0.003 0.000 0.263 278 T C 1.487 176.239 174.700 0.088 0.000 1.127 278 T CA 0.561 62.700 62.100 0.065 0.000 1.103 278 T CB 0.032 68.930 68.868 0.050 0.000 0.921 278 T HN 0.319 nan 8.240 nan 0.000 0.510 279 K N -0.141 120.324 120.400 0.108 0.000 2.438 279 K HA 0.275 4.593 4.320 -0.003 0.000 0.206 279 K C 0.658 177.367 176.600 0.182 0.000 1.081 279 K CA -0.434 55.934 56.287 0.135 0.000 1.053 279 K CB 0.818 33.380 32.500 0.104 0.000 0.908 279 K HN 0.165 nan 8.250 nan 0.000 0.556 280 R N 1.424 122.038 120.500 0.191 0.000 2.298 280 R HA 0.163 4.502 4.340 -0.003 0.000 0.310 280 R C -0.751 175.742 176.300 0.322 0.000 1.068 280 R CA -0.233 56.009 56.100 0.237 0.000 0.957 280 R CB 0.272 30.724 30.300 0.252 0.000 1.003 280 R HN -0.053 nan 8.270 nan 0.000 0.454 281 F N 3.349 123.323 119.950 0.039 0.000 2.608 281 F HA 0.001 4.526 4.527 -0.003 0.000 0.380 281 F C 1.771 177.436 175.800 -0.226 0.000 1.083 281 F CA 1.202 59.165 58.000 -0.062 0.000 1.266 281 F CB 1.011 39.981 39.000 -0.050 0.000 1.076 281 F HN 0.971 nan 8.300 nan 0.000 0.574 282 G N 2.769 111.404 108.800 -0.275 0.000 2.308 282 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.221 282 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.221 282 G C 0.769 175.577 174.900 -0.153 0.000 1.032 282 G CA 0.378 45.087 45.100 -0.650 0.000 0.623 282 G HN 0.637 nan 8.290 nan 0.000 0.506 283 N N -0.181 118.534 118.700 0.024 0.000 2.353 283 N HA 0.324 5.062 4.740 -0.003 0.000 0.185 283 N C 0.926 176.462 175.510 0.043 0.000 1.098 283 N CA 0.102 53.207 53.050 0.092 0.000 0.872 283 N CB 0.000 38.573 38.487 0.143 0.000 0.970 283 N HN 0.378 nan 8.380 nan 0.000 0.467 284 L N 1.322 122.550 121.223 0.009 0.000 2.488 284 L HA 0.228 4.567 4.340 -0.003 0.000 0.249 284 L C 1.895 178.744 176.870 -0.036 0.000 1.151 284 L CA 0.000 54.838 54.840 -0.003 0.000 0.806 284 L CB 0.223 42.282 42.059 0.000 0.000 1.261 284 L HN 0.138 nan 8.230 nan 0.000 0.484 285 K N -0.026 120.356 120.400 -0.031 0.000 2.071 285 K HA -0.287 4.032 4.320 -0.003 0.000 0.217 285 K C 0.953 177.517 176.600 -0.060 0.000 1.054 285 K CA 2.716 58.980 56.287 -0.037 0.000 0.937 285 K CB -0.579 31.902 32.500 -0.031 0.000 0.719 285 K HN 0.581 nan 8.250 nan 0.000 0.454 286 N N 0.739 119.381 118.700 -0.097 0.000 2.398 286 N HA 0.102 4.841 4.740 -0.003 0.000 0.188 286 N C 0.861 176.284 175.510 -0.145 0.000 1.122 286 N CA 0.495 53.472 53.050 -0.122 0.000 0.866 286 N CB 0.817 39.211 38.487 -0.154 0.000 0.970 286 N HN 0.574 nan 8.380 nan 0.000 0.462 287 G N 0.741 109.456 108.800 -0.141 0.000 2.583 287 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.292 287 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.292 287 G C 0.831 175.554 174.900 -0.294 0.000 1.203 287 G CA 0.241 45.252 45.100 -0.150 0.000 0.987 287 G HN 0.203 nan 8.290 nan 0.000 0.554 288 V N 1.877 121.630 119.914 -0.268 0.000 3.078 288 V HA -0.043 4.076 4.120 -0.003 0.000 0.265 288 V C 2.248 178.111 176.094 -0.384 0.000 1.122 288 V CA 2.819 64.875 62.300 -0.407 0.000 1.141 288 V CB -0.854 30.847 31.823 -0.203 0.000 0.735 288 V HN 0.595 nan 8.190 nan 0.000 0.498 289 N N -0.374 118.140 118.700 -0.310 0.000 2.354 289 N HA -0.114 4.625 4.740 -0.003 0.000 0.179 289 N C 1.253 176.588 175.510 -0.291 0.000 1.021 289 N CA 0.933 53.809 53.050 -0.291 0.000 0.887 289 N CB -0.034 38.324 38.487 -0.216 0.000 0.974 289 N HN 0.428 nan 8.380 nan 0.000 0.437 290 D N 0.971 121.133 120.400 -0.396 0.000 2.218 290 D HA -0.074 4.564 4.640 -0.003 0.000 0.204 290 D C 1.765 177.787 176.300 -0.464 0.000 0.976 290 D CA 0.770 54.405 54.000 -0.608 0.000 0.853 290 D CB 0.108 40.280 40.800 -1.047 0.000 0.939 290 D HN 0.341 nan 8.370 nan 0.000 0.481 291 I N 0.193 120.592 120.570 -0.285 0.000 2.296 291 I HA -0.129 4.040 4.170 -0.003 0.000 0.242 291 I C 2.183 178.374 176.117 0.123 0.000 1.087 291 I CA 0.556 61.884 61.300 0.046 0.000 1.393 291 I CB -0.052 37.891 38.000 -0.096 0.000 1.093 291 I HN -0.157 nan 8.210 nan 0.000 0.421 292 K N 1.022 121.296 120.400 -0.211 0.000 2.211 292 K HA -0.140 4.179 4.320 -0.003 0.000 0.204 292 K C 1.061 177.724 176.600 0.104 0.000 1.047 292 K CA 1.427 57.514 56.287 -0.333 0.000 0.935 292 K CB -0.290 31.678 32.500 -0.887 0.000 0.728 292 K HN 0.440 nan 8.250 nan 0.000 0.452 293 N N -0.116 118.630 118.700 0.077 0.000 2.270 293 N HA -0.039 4.700 4.740 -0.003 0.000 0.198 293 N C -0.133 175.508 175.510 0.218 0.000 1.117 293 N CA -0.247 52.882 53.050 0.131 0.000 0.845 293 N CB 0.281 38.773 38.487 0.009 0.000 0.980 293 N HN 0.135 nan 8.380 nan 0.000 0.486 294 H N 1.803 121.049 119.070 0.292 0.000 2.732 294 H HA 0.093 4.648 4.556 -0.002 0.000 0.351 294 H C 0.822 176.341 175.328 0.319 0.000 1.090 294 H CA 0.716 56.967 56.048 0.338 0.000 1.431 294 H CB 0.998 31.046 29.762 0.476 0.000 1.447 294 H HN -0.032 nan 8.280 nan 0.000 0.582 295 K N 2.897 123.293 120.400 -0.007 0.000 2.228 295 K HA -0.228 4.091 4.320 -0.003 0.000 0.205 295 K C 1.748 178.527 176.600 0.298 0.000 1.045 295 K CA 1.577 57.934 56.287 0.117 0.000 0.931 295 K CB -0.063 32.432 32.500 -0.009 0.000 0.727 295 K HN 0.609 nan 8.250 nan 0.000 0.458 296 W N -0.081 121.422 121.300 0.338 0.000 2.467 296 W HA -0.076 4.583 4.660 -0.003 0.000 0.275 296 W C 0.853 177.296 176.519 -0.127 0.000 1.239 296 W CA 0.906 58.249 57.345 -0.004 0.000 1.266 296 W CB 0.054 29.379 29.460 -0.225 0.000 1.112 296 W HN -0.090 nan 8.180 nan 0.000 0.576 297 F N 0.027 120.153 119.950 0.293 0.000 2.660 297 F HA 0.295 4.821 4.527 -0.003 0.000 0.302 297 F C 2.061 177.902 175.800 0.069 0.000 1.103 297 F CA 0.387 58.463 58.000 0.126 0.000 1.340 297 F CB -0.951 38.309 39.000 0.434 0.000 1.048 297 F HN -0.078 nan 8.300 nan 0.000 0.551 298 A N -0.070 122.866 122.820 0.194 0.000 1.940 298 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 298 A C 2.155 179.760 177.584 0.035 0.000 1.176 298 A CA 2.271 54.381 52.037 0.121 0.000 0.631 298 A CB -1.243 17.798 19.000 0.068 0.000 0.814 298 A HN 0.340 nan 8.150 nan 0.000 0.446 299 T N -2.795 111.728 114.554 -0.052 0.000 3.324 299 T HA 0.240 4.588 4.350 -0.003 0.000 0.250 299 T C 0.278 174.899 174.700 -0.132 0.000 1.059 299 T CA 0.414 62.458 62.100 -0.093 0.000 0.951 299 T CB -0.530 68.255 68.868 -0.138 0.000 1.030 299 T HN 0.149 nan 8.240 nan 0.000 0.576 300 T N 2.826 117.293 114.554 -0.147 0.000 2.795 300 T HA 0.327 4.676 4.350 -0.003 0.000 0.282 300 T C -0.717 173.746 174.700 -0.396 0.000 0.980 300 T CA -0.551 61.339 62.100 -0.349 0.000 1.012 300 T CB 1.321 69.828 68.868 -0.601 0.000 0.936 300 T HN 0.189 nan 8.240 nan 0.000 0.457 301 D N 2.307 122.518 120.400 -0.314 0.000 2.485 301 D HA 0.196 4.834 4.640 -0.003 0.000 0.221 301 D C 0.410 176.616 176.300 -0.157 0.000 1.112 301 D CA -0.863 53.047 54.000 -0.151 0.000 0.911 301 D CB 0.219 40.992 40.800 -0.045 0.000 1.019 301 D HN 0.575 nan 8.370 nan 0.000 0.516 302 W N 2.883 124.207 121.300 0.040 0.000 2.321 302 W HA -0.172 4.486 4.660 -0.003 0.000 0.306 302 W C 2.074 178.642 176.519 0.082 0.000 1.217 302 W CA 0.424 57.791 57.345 0.037 0.000 1.257 302 W CB -0.327 29.128 29.460 -0.009 0.000 1.145 302 W HN 0.426 nan 8.180 nan 0.000 0.509 303 I N -0.142 120.584 120.570 0.260 0.000 2.252 303 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 303 I C 2.616 178.861 176.117 0.213 0.000 1.102 303 I CA 1.204 62.634 61.300 0.216 0.000 1.385 303 I CB -1.094 36.994 38.000 0.146 0.000 1.064 303 I HN -0.028 nan 8.210 nan 0.000 0.414 304 A N 1.193 124.098 122.820 0.141 0.000 1.883 304 A HA -0.209 4.110 4.320 -0.003 0.000 0.217 304 A C 2.155 179.840 177.584 0.167 0.000 1.186 304 A CA 1.767 53.873 52.037 0.115 0.000 0.624 304 A CB -0.746 18.297 19.000 0.072 0.000 0.822 304 A HN 0.300 nan 8.150 nan 0.000 0.444 305 I N -1.787 118.893 120.570 0.185 0.000 2.286 305 I HA -0.208 3.960 4.170 -0.003 0.000 0.248 305 I C 2.309 178.669 176.117 0.404 0.000 1.115 305 I CA 1.316 62.779 61.300 0.272 0.000 1.392 305 I CB -0.736 37.306 38.000 0.069 0.000 1.065 305 I HN 0.552 nan 8.210 nan 0.000 0.418 306 Y N 1.605 122.035 120.300 0.217 0.000 2.181 306 Y HA -0.237 4.311 4.550 -0.003 0.000 0.288 306 Y C 2.194 178.045 175.900 -0.082 0.000 1.146 306 Y CA 1.684 59.850 58.100 0.110 0.000 1.164 306 Y CB -0.428 38.027 38.460 -0.008 0.000 0.982 306 Y HN 0.273 nan 8.280 nan 0.000 0.515 307 Q N 0.622 120.302 119.800 -0.201 0.000 2.444 307 Q HA 0.083 4.422 4.340 -0.003 0.000 0.206 307 Q C -0.093 175.725 176.000 -0.304 0.000 0.948 307 Q CA 0.220 55.817 55.803 -0.343 0.000 0.946 307 Q CB 0.093 28.767 28.738 -0.107 0.000 1.027 307 Q HN 0.384 nan 8.270 nan 0.000 0.513 308 R N 0.186 120.531 120.500 -0.258 0.000 3.525 308 R HA -0.187 4.152 4.340 -0.003 0.000 0.276 308 R C 0.256 176.438 176.300 -0.198 0.000 1.116 308 R CA 0.434 56.205 56.100 -0.550 0.000 0.745 308 R CB -1.157 28.581 30.300 -0.937 0.000 1.185 308 R HN 0.154 nan 8.270 nan 0.000 0.454 309 K N 0.323 120.735 120.400 0.020 0.000 2.356 309 K HA 0.120 4.439 4.320 -0.003 0.000 0.195 309 K C 1.019 177.698 176.600 0.132 0.000 1.037 309 K CA 0.468 56.786 56.287 0.051 0.000 1.014 309 K CB 0.466 32.982 32.500 0.026 0.000 0.815 309 K HN 0.061 nan 8.250 nan 0.000 0.507 310 V N 2.121 122.193 119.914 0.262 0.000 2.924 310 V HA 0.032 4.150 4.120 -0.003 0.000 0.305 310 V C 0.594 176.764 176.094 0.128 0.000 1.073 310 V CA -0.533 61.875 62.300 0.181 0.000 1.098 310 V CB 0.979 32.937 31.823 0.225 0.000 1.000 310 V HN 0.172 nan 8.190 nan 0.000 0.484 311 E N 2.442 122.591 120.200 -0.085 0.000 2.105 311 E HA 0.479 4.827 4.350 -0.003 0.000 0.285 311 E C 0.159 176.463 176.600 -0.494 0.000 1.055 311 E CA -0.517 55.781 56.400 -0.170 0.000 0.843 311 E CB 0.875 30.487 29.700 -0.147 0.000 1.067 311 E HN 0.886 nan 8.360 nan 0.000 0.398 312 A N 5.769 128.272 122.820 -0.528 0.000 2.466 312 A HA 0.139 4.458 4.320 -0.003 0.000 0.238 312 A C -1.479 175.709 177.584 -0.660 0.000 1.074 312 A CA -0.873 50.614 52.037 -0.918 0.000 0.774 312 A CB 0.063 18.840 19.000 -0.373 0.000 1.015 312 A HN 0.713 nan 8.150 nan 0.000 0.498 313 P HA 0.151 nan 4.420 nan 0.000 0.255 313 P C -0.471 176.662 177.300 -0.279 0.000 1.248 313 P CA 0.652 63.370 63.100 -0.636 0.000 0.807 313 P CB 0.023 30.930 31.700 -1.322 0.000 1.150 314 F N 1.202 120.951 119.950 -0.335 0.000 2.722 314 F HA 0.358 4.883 4.527 -0.003 0.000 0.336 314 F C -1.462 174.231 175.800 -0.180 0.000 1.216 314 F CA -1.403 56.457 58.000 -0.233 0.000 1.065 314 F CB 1.162 40.020 39.000 -0.237 0.000 1.325 314 F HN -0.362 nan 8.300 nan 0.000 0.524 315 I N 8.133 128.193 120.570 -0.852 0.000 2.304 315 I HA 0.322 4.490 4.170 -0.003 0.000 0.291 315 I C -2.019 173.347 176.117 -1.252 0.000 1.018 315 I CA -2.243 58.638 61.300 -0.697 0.000 1.260 315 I CB 0.801 38.590 38.000 -0.350 0.000 1.390 315 I HN 0.391 nan 8.210 nan 0.000 0.475 316 P HA 0.102 nan 4.420 nan 0.000 0.273 316 P C -0.331 176.458 177.300 -0.851 0.000 1.250 316 P CA -0.612 62.035 63.100 -0.756 0.000 0.793 316 P CB 1.245 32.818 31.700 -0.213 0.000 1.011 317 K N 0.808 120.899 120.400 -0.516 0.000 2.382 317 K HA 0.286 4.604 4.320 -0.003 0.000 0.275 317 K C -0.595 175.787 176.600 -0.363 0.000 1.009 317 K CA 0.106 56.097 56.287 -0.493 0.000 0.970 317 K CB -0.065 32.331 32.500 -0.173 0.000 0.934 317 K HN 0.475 nan 8.250 nan 0.000 0.479 333 E N -1.893 118.321 120.200 0.023 0.000 2.221 333 E HA 0.873 5.222 4.350 -0.003 0.000 0.242 333 E C -0.572 176.042 176.600 0.023 0.000 1.218 333 E CA 0.623 57.036 56.400 0.022 0.000 0.912 333 E CB 0.106 29.819 29.700 0.021 0.000 1.771 333 E HN 2.073 nan 8.360 nan 0.000 0.490 334 E N -1.223 118.991 120.200 0.022 0.000 2.768 334 E HA 0.669 5.018 4.350 -0.003 0.000 0.290 334 E C 0.062 176.676 176.600 0.024 0.000 1.100 334 E CA -0.052 56.363 56.400 0.024 0.000 0.768 334 E CB -0.404 29.309 29.700 0.022 0.000 1.501 334 E HN 2.058 nan 8.360 nan 0.000 0.384 335 I N -0.322 120.264 120.570 0.026 0.000 3.079 335 I HA 0.965 5.134 4.170 -0.003 0.000 0.295 335 I C 0.865 176.998 176.117 0.026 0.000 1.094 335 I CA -0.075 61.239 61.300 0.024 0.000 1.295 335 I CB 0.695 38.709 38.000 0.023 0.000 1.443 335 I HN 1.389 nan 8.210 nan 0.000 0.607 336 R N 2.558 123.072 120.500 0.022 0.000 2.764 336 R HA 0.825 5.164 4.340 -0.003 0.000 0.270 336 R C -0.069 176.242 176.300 0.019 0.000 1.014 336 R CA 0.173 56.287 56.100 0.023 0.000 0.904 336 R CB 0.197 30.509 30.300 0.019 0.000 1.236 336 R HN 2.568 nan 8.270 nan 0.000 0.466 340 N N 0.705 119.404 118.700 -0.001 0.000 2.431 340 N HA 0.587 5.325 4.740 -0.003 0.000 0.275 340 N C -1.503 174.001 175.510 -0.010 0.000 1.091 340 N CA -0.183 52.864 53.050 -0.005 0.000 0.922 340 N CB 1.957 40.439 38.487 -0.008 0.000 1.666 340 N HN 0.212 nan 8.380 nan 0.000 0.484 341 E N 2.019 122.212 120.200 -0.011 0.000 2.223 341 E HA 0.229 4.578 4.350 -0.003 0.000 0.282 341 E C 0.263 176.846 176.600 -0.029 0.000 1.046 341 E CA -0.134 56.255 56.400 -0.018 0.000 0.857 341 E CB 0.933 30.626 29.700 -0.011 0.000 1.055 341 E HN 0.647 nan 8.360 nan 0.000 0.409 342 K N 1.203 121.578 120.400 -0.042 0.000 3.590 342 K HA 0.178 4.496 4.320 -0.003 0.000 0.170 342 K C 0.905 177.451 176.600 -0.089 0.000 1.138 342 K CA -0.198 56.054 56.287 -0.059 0.000 1.560 342 K CB -0.642 31.822 32.500 -0.060 0.000 2.149 342 K HN 0.356 nan 8.250 nan 0.000 0.487 343 C N 2.533 121.750 119.300 -0.138 0.000 2.456 343 C HA 0.026 4.485 4.460 -0.003 0.000 0.311 343 C C 1.927 176.782 174.990 -0.225 0.000 1.527 343 C CA 0.404 59.273 59.018 -0.248 0.000 1.633 343 C CB -2.313 25.174 27.740 -0.422 0.000 1.500 343 C HN 0.804 nan 8.230 nan 0.000 0.614 344 G N 0.248 108.989 108.800 -0.099 0.000 2.848 344 G HA2 0.161 4.119 3.960 -0.003 0.000 0.208 344 G HA3 0.161 4.119 3.960 -0.003 0.000 0.208 344 G C 1.431 176.319 174.900 -0.021 0.000 1.152 344 G CA 0.747 45.830 45.100 -0.028 0.000 0.789 344 G HN 0.677 nan 8.290 nan 0.000 0.531 345 K N 0.890 121.253 120.400 -0.061 0.000 2.596 345 K HA 0.386 4.704 4.320 -0.003 0.000 0.211 345 K C 1.109 177.685 176.600 -0.040 0.000 1.046 345 K CA 0.841 57.103 56.287 -0.042 0.000 1.202 345 K CB -0.682 31.787 32.500 -0.052 0.000 0.925 345 K HN 0.726 nan 8.250 nan 0.000 0.486 346 E N -2.766 117.419 120.200 -0.024 0.000 2.067 346 E HA 0.085 4.433 4.350 -0.003 0.000 0.219 346 E C 0.605 177.340 176.600 0.226 0.000 1.054 346 E CA -0.322 56.094 56.400 0.027 0.000 1.472 346 E CB -0.292 29.357 29.700 -0.085 0.000 3.768 346 E HN 0.304 nan 8.360 nan 0.000 1.006 347 F N 3.434 123.396 119.950 0.020 0.000 2.697 347 F HA 0.161 4.687 4.527 -0.000 0.000 0.297 347 F C 1.441 177.279 175.800 0.064 0.000 1.203 347 F CA 0.311 58.340 58.000 0.050 0.000 1.421 347 F CB 0.094 39.097 39.000 0.006 0.000 1.033 347 F HN 0.040 nan 8.300 nan 0.000 0.512 348 T N -0.167 114.518 114.554 0.219 0.000 2.544 348 T HA -0.284 4.064 4.350 -0.003 0.000 0.264 348 T C 1.418 176.206 174.700 0.148 0.000 1.096 348 T CA 1.719 63.901 62.100 0.137 0.000 1.181 348 T CB -0.564 68.355 68.868 0.084 0.000 0.864 348 T HN 0.491 nan 8.240 nan 0.000 0.415 349 E N 1.370 121.643 120.200 0.121 0.000 2.271 349 E HA 0.469 4.817 4.350 -0.003 0.000 0.255 349 E C -0.508 176.172 176.600 0.134 0.000 1.177 349 E CA -0.036 56.408 56.400 0.073 0.000 0.946 349 E CB -1.203 28.500 29.700 0.004 0.000 1.009 349 E HN 0.544 nan 8.360 nan 0.000 0.451 350 F N 0.000 119.925 119.950 -0.042 0.000 2.286 350 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 350 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 350 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574