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 1l1f_1_A DATA FIRST_RESID 10 DATA SEQUENCE DPNFFKMVEG FFDRGASIVE DKLVEDLRTR ESEEQKRNRV RGILRIIKPC DATA SEQUENCE NHVLSLSFPI RRDDGSWEVI EGYRAQHSQH RTPCKGGIRY STDVSVDEVK DATA SEQUENCE ALASLMTYKC AVVDVPFGGA KAGVKINPKN YTDNELEKIT RRFTMELAKK DATA SEQUENCE GFIGPGIDVP APDMSTGERE MSWIADTYAS TIGHYDINAH ACVTGKPISQ DATA SEQUENCE GGIHGRISAT GRGVFHGIEN FINEASYMSI LGMTPGFGDK TFVVQGFGNV DATA SEQUENCE GLHSMRYLHR FGAKCIAVGE SDGSIWNPDG IDPKELEDFK LQHGSILGFP DATA SEQUENCE KAKPYEGSIL EADCDILIPA ASEKQLTKSN APRVKAKIIA EGANGPTTPE DATA SEQUENCE ADKIFLERNI MVIPDLYLNA GGVTVSYFEW LKNLNHVSYG RLTFKYERDS DATA SEQUENCE NYHLLMSVQE SLERKFGKHG GTIPIVPTAE FQDRISGASE KDIVHSGLAY DATA SEQUENCE TMERSARQIM RTAMKYNLGL DLRTAAYVNA IEKVFKVYNE AGVTFT 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.272 176.300 -0.047 0.000 2.045 10 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 10 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 11 P HA 0.490 nan 4.420 nan 0.000 0.301 11 P C -1.125 176.107 177.300 -0.113 0.000 1.309 11 P CA -0.911 62.144 63.100 -0.076 0.000 0.782 11 P CB 0.427 32.076 31.700 -0.085 0.000 1.282 12 N N -0.068 118.557 118.700 -0.125 0.000 2.361 12 N HA 0.072 4.812 4.740 -0.000 0.000 0.302 12 N C 0.784 176.233 175.510 -0.101 0.000 1.074 12 N CA -0.789 52.102 53.050 -0.266 0.000 0.850 12 N CB 0.608 38.941 38.487 -0.256 0.000 1.228 12 N HN 0.329 nan 8.380 nan 0.000 0.491 13 F N 0.435 120.432 119.950 0.078 0.000 2.135 13 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 13 F C 1.820 177.691 175.800 0.118 0.000 1.074 13 F CA 0.470 58.524 58.000 0.091 0.000 1.262 13 F CB -1.456 37.621 39.000 0.129 0.000 1.013 13 F HN 0.422 nan 8.300 nan 0.000 0.489 14 F N 1.952 122.326 119.950 0.708 0.000 2.065 14 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 14 F C 2.199 178.073 175.800 0.123 0.000 1.112 14 F CA 2.004 60.204 58.000 0.333 0.000 1.212 14 F CB -0.594 38.579 39.000 0.289 0.000 0.975 14 F HN -0.152 nan 8.300 nan 0.000 0.476 15 K N -0.045 120.343 120.400 -0.021 0.000 2.031 15 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 15 K C 2.319 178.763 176.600 -0.261 0.000 1.049 15 K CA 1.480 57.632 56.287 -0.225 0.000 0.939 15 K CB -0.866 31.557 32.500 -0.129 0.000 0.717 15 K HN 0.369 nan 8.250 nan 0.000 0.438 16 M N 0.614 120.068 119.600 -0.243 0.000 2.082 16 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 16 M C 2.249 178.058 176.300 -0.819 0.000 1.071 16 M CA 1.692 56.653 55.300 -0.565 0.000 1.103 16 M CB -0.499 31.853 32.600 -0.414 0.000 1.307 16 M HN -0.152 nan 8.290 nan 0.000 0.409 17 V N -0.123 119.624 119.914 -0.278 0.000 2.358 17 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 17 V C 2.116 178.197 176.094 -0.021 0.000 1.047 17 V CA 2.033 64.343 62.300 0.016 0.000 1.035 17 V CB -0.878 31.101 31.823 0.260 0.000 0.658 17 V HN 0.514 nan 8.190 nan 0.000 0.452 18 E N 0.446 120.573 120.200 -0.123 0.000 2.085 18 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 18 E C 2.273 178.830 176.600 -0.073 0.000 0.994 18 E CA 1.545 57.865 56.400 -0.134 0.000 0.801 18 E CB -0.453 29.019 29.700 -0.380 0.000 0.743 18 E HN 0.599 nan 8.360 nan 0.000 0.453 19 G N 0.129 108.803 108.800 -0.210 0.000 2.414 19 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 19 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 19 G C 1.372 176.195 174.900 -0.128 0.000 1.188 19 G CA 0.654 45.636 45.100 -0.196 0.000 0.783 19 G HN 0.304 nan 8.290 nan 0.000 0.537 20 F N -0.172 119.613 119.950 -0.276 0.000 2.087 20 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 20 F C 2.355 177.825 175.800 -0.551 0.000 1.100 20 F CA 1.123 58.774 58.000 -0.582 0.000 1.226 20 F CB -0.333 38.054 39.000 -1.022 0.000 0.983 20 F HN 0.182 nan 8.300 nan 0.000 0.479 21 F N 1.540 121.352 119.950 -0.229 0.000 2.031 21 F HA -0.253 4.274 4.527 -0.000 0.000 0.295 21 F C 2.294 178.003 175.800 -0.153 0.000 1.133 21 F CA 1.925 59.796 58.000 -0.215 0.000 1.188 21 F CB -0.760 38.171 39.000 -0.115 0.000 0.974 21 F HN -0.117 nan 8.300 nan 0.000 0.473 22 D N 0.375 120.748 120.400 -0.045 0.000 2.126 22 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 22 D C 2.442 178.597 176.300 -0.242 0.000 1.001 22 D CA 1.386 55.320 54.000 -0.110 0.000 0.841 22 D CB -0.572 40.237 40.800 0.015 0.000 0.949 22 D HN 0.246 nan 8.370 nan 0.000 0.446 23 R N 0.800 121.185 120.500 -0.191 0.000 2.113 23 R HA -0.157 4.183 4.340 -0.000 0.000 0.244 23 R C 2.273 178.433 176.300 -0.233 0.000 1.142 23 R CA 1.986 57.985 56.100 -0.168 0.000 0.953 23 R CB -0.873 29.358 30.300 -0.115 0.000 0.860 23 R HN 0.258 nan 8.270 nan 0.000 0.438 24 G N -0.422 108.183 108.800 -0.325 0.000 2.408 24 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 24 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 24 G C 1.598 176.242 174.900 -0.428 0.000 1.156 24 G CA 0.726 45.609 45.100 -0.361 0.000 0.793 24 G HN 0.492 nan 8.290 nan 0.000 0.535 25 A N 1.575 124.042 122.820 -0.588 0.000 1.917 25 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 25 A C 2.753 180.163 177.584 -0.290 0.000 1.182 25 A CA 2.860 54.574 52.037 -0.537 0.000 0.633 25 A CB -0.804 17.782 19.000 -0.689 0.000 0.819 25 A HN 0.632 nan 8.150 nan 0.000 0.448 26 S N 0.287 115.845 115.700 -0.237 0.000 2.345 26 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 26 S C 1.867 176.386 174.600 -0.136 0.000 1.031 26 S CA 1.334 59.446 58.200 -0.146 0.000 0.996 26 S CB -0.913 62.221 63.200 -0.110 0.000 0.882 26 S HN 0.487 nan 8.310 nan 0.000 0.445 27 I N 1.686 122.155 120.570 -0.168 0.000 2.194 27 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 27 I C 2.489 178.521 176.117 -0.142 0.000 1.093 27 I CA 1.190 62.403 61.300 -0.144 0.000 1.355 27 I CB -0.678 37.177 38.000 -0.241 0.000 1.046 27 I HN 0.196 nan 8.210 nan 0.000 0.413 28 V N 0.561 120.310 119.914 -0.275 0.000 2.295 28 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 28 V C 2.465 178.491 176.094 -0.113 0.000 1.049 28 V CA 2.041 64.204 62.300 -0.228 0.000 1.024 28 V CB -0.620 31.026 31.823 -0.296 0.000 0.648 28 V HN 0.487 nan 8.190 nan 0.000 0.447 29 E N 0.378 120.494 120.200 -0.139 0.000 2.072 29 E HA -0.344 4.006 4.350 -0.000 0.000 0.218 29 E C 1.912 178.466 176.600 -0.077 0.000 1.051 29 E CA 2.435 58.765 56.400 -0.117 0.000 0.880 29 E CB -0.286 29.365 29.700 -0.081 0.000 0.783 29 E HN 0.698 nan 8.360 nan 0.000 0.473 30 D N 0.174 120.553 120.400 -0.034 0.000 2.108 30 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 30 D C 2.037 178.329 176.300 -0.013 0.000 0.995 30 D CA 1.014 55.004 54.000 -0.016 0.000 0.834 30 D CB -0.304 40.495 40.800 -0.001 0.000 0.967 30 D HN 0.084 nan 8.370 nan 0.000 0.446 31 K N 0.911 121.330 120.400 0.032 0.000 2.001 31 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 31 K C 2.340 178.924 176.600 -0.027 0.000 1.050 31 K CA 0.594 56.885 56.287 0.006 0.000 0.934 31 K CB -0.918 31.618 32.500 0.061 0.000 0.718 31 K HN 0.112 nan 8.250 nan 0.000 0.443 32 L N 1.066 122.267 121.223 -0.036 0.000 2.051 32 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 32 L C 2.159 178.940 176.870 -0.149 0.000 1.076 32 L CA 1.631 56.378 54.840 -0.154 0.000 0.758 32 L CB -0.640 41.203 42.059 -0.359 0.000 0.890 32 L HN -0.034 nan 8.230 nan 0.000 0.433 33 V N 0.414 120.260 119.914 -0.113 0.000 2.239 33 V HA -0.203 3.917 4.120 -0.000 0.000 0.242 33 V C 2.150 178.227 176.094 -0.028 0.000 1.038 33 V CA 1.490 63.755 62.300 -0.059 0.000 1.002 33 V CB -0.859 30.940 31.823 -0.041 0.000 0.641 33 V HN 0.737 nan 8.190 nan 0.000 0.449 34 E N 2.086 122.268 120.200 -0.029 0.000 4.193 34 E HA -0.310 4.040 4.350 -0.000 0.000 0.554 34 E C 1.682 178.270 176.600 -0.020 0.000 0.728 34 E CA 1.331 57.717 56.400 -0.022 0.000 3.698 34 E CB -0.881 28.802 29.700 -0.028 0.000 1.176 34 E HN 0.556 nan 8.360 nan 0.000 0.360 35 D N 0.657 121.040 120.400 -0.029 0.000 2.276 35 D HA -0.251 4.389 4.640 -0.000 0.000 0.200 35 D C 2.090 178.380 176.300 -0.017 0.000 1.004 35 D CA 1.619 55.603 54.000 -0.027 0.000 0.898 35 D CB -0.423 40.351 40.800 -0.044 0.000 0.906 35 D HN 0.395 nan 8.370 nan 0.000 0.457 36 L N -0.424 120.788 121.223 -0.018 0.000 2.068 36 L HA -0.025 4.315 4.340 -0.000 0.000 0.204 36 L C 2.505 179.390 176.870 0.026 0.000 1.076 36 L CA 1.789 56.630 54.840 0.001 0.000 0.753 36 L CB -0.004 42.051 42.059 -0.008 0.000 0.910 36 L HN 0.154 nan 8.230 nan 0.000 0.439 37 R N -3.787 116.729 120.500 0.026 0.000 2.556 37 R HA 0.155 4.495 4.340 -0.000 0.000 0.276 37 R C 1.306 177.629 176.300 0.039 0.000 0.931 37 R CA 0.292 56.423 56.100 0.051 0.000 1.061 37 R CB -0.939 29.420 30.300 0.099 0.000 1.432 37 R HN -0.210 nan 8.270 nan 0.000 0.547 38 T N 1.268 115.835 114.554 0.021 0.000 3.098 38 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 38 T C 1.242 175.950 174.700 0.014 0.000 1.145 38 T CA 0.651 62.761 62.100 0.016 0.000 1.092 38 T CB -0.225 68.646 68.868 0.005 0.000 0.908 38 T HN 0.270 nan 8.240 nan 0.000 0.526 39 R N 1.726 122.235 120.500 0.015 0.000 2.134 39 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 39 R C 1.545 177.853 176.300 0.014 0.000 1.143 39 R CA 1.789 57.897 56.100 0.012 0.000 0.957 39 R CB -0.322 29.988 30.300 0.016 0.000 0.867 39 R HN 0.645 nan 8.270 nan 0.000 0.441 40 E N 0.819 121.031 120.200 0.020 0.000 2.598 40 E HA 0.103 4.453 4.350 -0.000 0.000 0.233 40 E C -0.646 175.966 176.600 0.020 0.000 1.173 40 E CA -0.195 56.216 56.400 0.019 0.000 1.473 40 E CB 0.745 30.459 29.700 0.023 0.000 1.398 40 E HN 0.040 nan 8.360 nan 0.000 0.431 41 S N 0.774 116.484 115.700 0.017 0.000 3.605 41 S HA -0.083 4.387 4.470 -0.000 0.000 0.200 41 S C -0.108 174.500 174.600 0.014 0.000 0.975 41 S CA -0.206 58.003 58.200 0.016 0.000 1.214 41 S CB -0.772 62.435 63.200 0.012 0.000 1.557 41 S HN 0.388 nan 8.310 nan 0.000 0.516 42 E N 2.225 122.434 120.200 0.015 0.000 2.328 42 E HA 0.100 4.450 4.350 -0.000 0.000 0.265 42 E C 0.551 177.157 176.600 0.009 0.000 1.057 42 E CA -0.265 56.142 56.400 0.011 0.000 0.916 42 E CB 0.161 29.868 29.700 0.011 0.000 0.993 42 E HN 0.389 nan 8.360 nan 0.000 0.446 43 E N 2.555 122.759 120.200 0.006 0.000 3.799 43 E HA -0.320 4.030 4.350 -0.000 0.000 0.320 43 E C 0.348 176.952 176.600 0.006 0.000 0.760 43 E CA 1.002 57.405 56.400 0.004 0.000 1.153 43 E CB -0.791 28.910 29.700 0.001 0.000 1.589 43 E HN 0.721 nan 8.360 nan 0.000 0.448 44 Q N -0.852 118.954 119.800 0.009 0.000 2.422 44 Q HA -0.233 4.107 4.340 -0.000 0.000 0.245 44 Q C -0.022 175.986 176.000 0.013 0.000 0.922 44 Q CA 1.789 57.598 55.803 0.011 0.000 1.192 44 Q CB -1.328 27.414 28.738 0.007 0.000 1.641 44 Q HN 0.541 nan 8.270 nan 0.000 0.552 45 K N 0.362 120.771 120.400 0.014 0.000 2.911 45 K HA 0.098 4.418 4.320 -0.000 0.000 0.239 45 K C 1.351 177.968 176.600 0.029 0.000 1.090 45 K CA -0.237 56.060 56.287 0.017 0.000 1.225 45 K CB 0.249 32.755 32.500 0.010 0.000 1.087 45 K HN 0.191 nan 8.250 nan 0.000 0.464 46 R N -0.172 120.347 120.500 0.033 0.000 2.127 46 R HA -0.053 4.287 4.340 -0.000 0.000 0.217 46 R C 1.525 177.855 176.300 0.050 0.000 1.074 46 R CA 0.781 56.911 56.100 0.050 0.000 0.991 46 R CB -0.366 29.959 30.300 0.042 0.000 0.895 46 R HN 0.226 nan 8.270 nan 0.000 0.450 47 N N 1.312 120.031 118.700 0.031 0.000 2.381 47 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 47 N C 1.750 177.281 175.510 0.037 0.000 1.025 47 N CA 0.800 53.865 53.050 0.025 0.000 0.888 47 N CB 0.097 38.592 38.487 0.014 0.000 0.965 47 N HN 0.125 nan 8.380 nan 0.000 0.438 48 R N -0.814 119.709 120.500 0.039 0.000 2.127 48 R HA 0.109 4.449 4.340 -0.000 0.000 0.217 48 R C 1.594 177.929 176.300 0.059 0.000 1.074 48 R CA 0.336 56.459 56.100 0.040 0.000 0.991 48 R CB -0.136 30.180 30.300 0.026 0.000 0.895 48 R HN 0.082 nan 8.270 nan 0.000 0.450 49 V N 2.645 122.605 119.914 0.077 0.000 3.241 49 V HA -0.156 3.964 4.120 -0.000 0.000 0.269 49 V C 1.915 178.114 176.094 0.175 0.000 1.151 49 V CA 1.254 63.621 62.300 0.112 0.000 1.158 49 V CB -0.572 31.328 31.823 0.129 0.000 0.764 49 V HN 0.321 nan 8.190 nan 0.000 0.508 50 R N -0.121 120.467 120.500 0.147 0.000 2.339 50 R HA 0.061 4.400 4.340 -0.000 0.000 0.199 50 R C 1.843 178.220 176.300 0.128 0.000 1.018 50 R CA 1.035 57.232 56.100 0.161 0.000 1.036 50 R CB -0.800 29.545 30.300 0.075 0.000 0.899 50 R HN 0.397 nan 8.270 nan 0.000 0.473 51 G N 1.653 110.510 108.800 0.096 0.000 2.498 51 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 51 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 51 G C 1.308 176.226 174.900 0.030 0.000 1.119 51 G CA 0.332 45.468 45.100 0.060 0.000 0.766 51 G HN 0.215 nan 8.290 nan 0.000 0.552 52 I N 0.519 121.113 120.570 0.039 0.000 2.163 52 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 52 I C 2.690 178.758 176.117 -0.083 0.000 1.085 52 I CA 0.833 62.068 61.300 -0.108 0.000 1.347 52 I CB -1.235 36.714 38.000 -0.087 0.000 1.044 52 I HN 0.081 nan 8.210 nan 0.000 0.408 53 L N 0.972 122.268 121.223 0.121 0.000 2.079 53 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 53 L C 2.810 179.780 176.870 0.167 0.000 1.081 53 L CA 1.778 56.741 54.840 0.204 0.000 0.752 53 L CB -0.928 41.259 42.059 0.213 0.000 0.896 53 L HN 0.381 nan 8.230 nan 0.000 0.433 54 R N -0.783 119.769 120.500 0.086 0.000 2.189 54 R HA -0.059 4.281 4.340 -0.000 0.000 0.218 54 R C 2.068 178.359 176.300 -0.014 0.000 1.074 54 R CA 1.294 57.425 56.100 0.052 0.000 0.991 54 R CB -0.629 29.700 30.300 0.049 0.000 0.883 54 R HN 0.314 nan 8.270 nan 0.000 0.457 55 I N 1.116 121.647 120.570 -0.066 0.000 2.406 55 I HA -0.151 4.019 4.170 -0.000 0.000 0.249 55 I C 2.328 178.358 176.117 -0.145 0.000 1.122 55 I CA 0.960 62.192 61.300 -0.113 0.000 1.431 55 I CB -0.158 37.721 38.000 -0.202 0.000 1.087 55 I HN 0.083 nan 8.210 nan 0.000 0.424 56 I N 0.920 121.393 120.570 -0.161 0.000 2.179 56 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 56 I C 2.666 178.769 176.117 -0.024 0.000 1.088 56 I CA 1.417 62.696 61.300 -0.036 0.000 1.357 56 I CB -0.448 37.632 38.000 0.133 0.000 1.051 56 I HN 0.210 nan 8.210 nan 0.000 0.409 57 K N 1.394 121.671 120.400 -0.205 0.000 2.020 57 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 57 K C -1.416 175.079 176.600 -0.175 0.000 1.050 57 K CA 0.999 56.977 56.287 -0.516 0.000 0.929 57 K CB -1.183 30.982 32.500 -0.559 0.000 0.714 57 K HN 0.204 nan 8.250 nan 0.000 0.443 58 P HA 0.091 nan 4.420 nan 0.000 0.276 58 P C -0.757 176.412 177.300 -0.218 0.000 1.243 58 P CA -0.187 62.857 63.100 -0.093 0.000 0.768 58 P CB 0.464 32.137 31.700 -0.046 0.000 0.856 59 C N 4.082 123.315 119.300 -0.113 0.000 2.638 59 C HA 0.006 4.466 4.460 -0.000 0.000 0.400 59 C C 2.180 177.104 174.990 -0.109 0.000 1.421 59 C CA -0.397 58.532 59.018 -0.148 0.000 1.492 59 C CB -2.312 25.475 27.740 0.078 0.000 2.372 59 C HN 0.579 nan 8.230 nan 0.000 0.618 60 N N 1.662 120.239 118.700 -0.206 0.000 2.036 60 N HA -0.130 4.610 4.740 -0.000 0.000 0.199 60 N C 0.443 176.054 175.510 0.168 0.000 1.036 60 N CA 1.636 54.609 53.050 -0.128 0.000 0.870 60 N CB -0.195 38.036 38.487 -0.426 0.000 1.055 60 N HN 0.771 nan 8.380 nan 0.000 0.436 61 H N -2.387 116.722 119.070 0.065 0.000 2.717 61 H HA 0.577 5.133 4.556 -0.000 0.000 0.366 61 H C -0.942 174.490 175.328 0.174 0.000 1.132 61 H CA -1.071 55.065 56.048 0.146 0.000 1.180 61 H CB 1.554 31.460 29.762 0.241 0.000 1.678 61 H HN -0.127 nan 8.280 nan 0.000 0.537 62 V N 4.183 124.240 119.914 0.238 0.000 2.612 62 V HA 0.421 4.541 4.120 -0.000 0.000 0.301 62 V C -1.567 174.514 176.094 -0.021 0.000 1.059 62 V CA -0.703 61.647 62.300 0.084 0.000 0.886 62 V CB 1.647 33.495 31.823 0.043 0.000 1.007 62 V HN 0.538 nan 8.190 nan 0.000 0.426 63 L N 6.504 127.568 121.223 -0.265 0.000 2.309 63 L HA 0.850 5.190 4.340 -0.000 0.000 0.282 63 L C -0.006 176.792 176.870 -0.120 0.000 1.036 63 L CA 0.566 55.202 54.840 -0.341 0.000 0.806 63 L CB 2.168 43.633 42.059 -0.989 0.000 1.220 63 L HN 0.798 nan 8.230 nan 0.000 0.429 64 S N 5.904 121.602 115.700 -0.003 0.000 2.552 64 S HA 0.719 5.189 4.470 -0.000 0.000 0.314 64 S C -0.489 174.133 174.600 0.037 0.000 1.099 64 S CA -0.719 57.549 58.200 0.112 0.000 1.070 64 S CB 0.984 64.314 63.200 0.217 0.000 0.998 64 S HN 0.541 nan 8.310 nan 0.000 0.474 65 L N 1.896 123.134 121.223 0.026 0.000 2.335 65 L HA 0.842 5.182 4.340 -0.000 0.000 0.268 65 L C -0.072 176.847 176.870 0.081 0.000 1.016 65 L CA -0.840 54.069 54.840 0.115 0.000 0.805 65 L CB 1.710 43.942 42.059 0.289 0.000 1.311 65 L HN 0.794 nan 8.230 nan 0.000 0.456 66 S N 0.643 116.433 115.700 0.149 0.000 2.626 66 S HA 0.719 5.189 4.470 -0.000 0.000 0.275 66 S C -0.990 173.689 174.600 0.132 0.000 1.175 66 S CA -0.764 57.431 58.200 -0.009 0.000 0.982 66 S CB 0.987 64.170 63.200 -0.028 0.000 1.093 66 S HN 0.531 nan 8.310 nan 0.000 0.472 67 F N -0.023 119.917 119.950 -0.016 0.000 2.619 67 F HA 0.948 5.475 4.527 -0.000 0.000 0.308 67 F C -3.309 172.496 175.800 0.008 0.000 1.097 67 F CA -2.146 55.858 58.000 0.007 0.000 0.953 67 F CB 1.516 40.531 39.000 0.024 0.000 1.287 67 F HN 0.398 nan 8.300 nan 0.000 0.446 68 P HA 0.710 nan 4.420 nan 0.000 0.285 68 P C -1.279 176.102 177.300 0.135 0.000 1.280 68 P CA -0.523 62.627 63.100 0.082 0.000 0.862 68 P CB 3.002 34.806 31.700 0.174 0.000 1.153 69 I N -2.688 117.916 120.570 0.057 0.000 2.802 69 I HA 0.573 4.743 4.170 -0.000 0.000 0.298 69 I C -0.695 175.365 176.117 -0.095 0.000 1.176 69 I CA -1.449 59.856 61.300 0.008 0.000 1.025 69 I CB 3.066 41.056 38.000 -0.017 0.000 1.243 69 I HN 0.153 nan 8.210 nan 0.000 0.424 70 R N 5.100 125.469 120.500 -0.218 0.000 2.230 70 R HA 0.432 4.772 4.340 -0.000 0.000 0.337 70 R C -0.481 175.635 176.300 -0.306 0.000 1.063 70 R CA -0.599 55.206 56.100 -0.492 0.000 0.935 70 R CB 0.638 30.522 30.300 -0.692 0.000 1.121 70 R HN 0.762 nan 8.270 nan 0.000 0.486 71 R N 2.771 123.138 120.500 -0.222 0.000 2.638 71 R HA -0.091 4.249 4.340 -0.000 0.000 0.268 71 R C 0.476 176.686 176.300 -0.150 0.000 1.006 71 R CA -0.138 55.895 56.100 -0.113 0.000 1.088 71 R CB 0.383 30.646 30.300 -0.061 0.000 0.950 71 R HN 0.606 nan 8.270 nan 0.000 0.419 72 D N 1.465 121.810 120.400 -0.092 0.000 2.244 72 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 72 D C 0.560 176.800 176.300 -0.100 0.000 1.006 72 D CA 1.713 55.660 54.000 -0.088 0.000 0.888 72 D CB -0.114 40.657 40.800 -0.048 0.000 0.912 72 D HN 0.608 nan 8.370 nan 0.000 0.452 73 D N -0.774 119.568 120.400 -0.096 0.000 3.032 73 D HA 0.133 4.773 4.640 -0.000 0.000 0.241 73 D C 1.349 177.577 176.300 -0.121 0.000 1.196 73 D CA 0.403 54.352 54.000 -0.085 0.000 0.927 73 D CB -0.389 40.376 40.800 -0.059 0.000 1.129 73 D HN 0.238 nan 8.370 nan 0.000 0.458 74 G N 1.406 110.096 108.800 -0.185 0.000 2.298 74 G HA2 -0.412 3.547 3.960 -0.000 0.000 0.271 74 G HA3 -0.412 3.547 3.960 -0.000 0.000 0.271 74 G C 0.677 175.282 174.900 -0.491 0.000 1.004 74 G CA 1.245 46.168 45.100 -0.296 0.000 0.664 74 G HN 0.715 nan 8.290 nan 0.000 0.553 75 S N -0.943 114.579 115.700 -0.298 0.000 2.634 75 S HA 0.585 5.055 4.470 -0.000 0.000 0.261 75 S C 0.029 174.446 174.600 -0.305 0.000 1.271 75 S CA -0.594 57.528 58.200 -0.129 0.000 0.985 75 S CB 1.155 64.364 63.200 0.015 0.000 0.968 75 S HN 0.381 nan 8.310 nan 0.000 0.568 76 W N 0.605 121.901 121.300 -0.006 0.000 2.475 76 W HA 0.481 5.141 4.660 -0.000 0.000 0.317 76 W C 0.208 176.718 176.519 -0.016 0.000 1.046 76 W CA -0.396 56.944 57.345 -0.009 0.000 1.215 76 W CB 1.440 30.893 29.460 -0.011 0.000 1.335 76 W HN 0.789 nan 8.180 nan 0.000 0.471 77 E N 1.866 122.140 120.200 0.123 0.000 2.227 77 E HA 0.440 4.790 4.350 -0.000 0.000 0.268 77 E C -1.209 175.397 176.600 0.010 0.000 0.907 77 E CA -0.575 55.860 56.400 0.059 0.000 0.786 77 E CB 2.685 32.410 29.700 0.041 0.000 1.191 77 E HN 0.286 nan 8.360 nan 0.000 0.411 78 V N 2.263 122.148 119.914 -0.048 0.000 2.349 78 V HA 0.454 4.574 4.120 -0.000 0.000 0.284 78 V C -0.430 175.496 176.094 -0.281 0.000 1.014 78 V CA -0.825 61.392 62.300 -0.137 0.000 0.826 78 V CB 0.436 32.215 31.823 -0.074 0.000 1.009 78 V HN 0.502 nan 8.190 nan 0.000 0.431 79 I N 5.254 125.500 120.570 -0.539 0.000 2.638 79 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 79 I C 0.671 176.276 176.117 -0.854 0.000 1.088 79 I CA 0.357 61.216 61.300 -0.736 0.000 1.397 79 I CB 1.017 38.407 38.000 -1.017 0.000 1.414 79 I HN 0.957 nan 8.210 nan 0.000 0.566 80 E N 3.709 123.576 120.200 -0.556 0.000 2.238 80 E HA 0.829 5.179 4.350 -0.000 0.000 0.267 80 E C -0.675 175.653 176.600 -0.453 0.000 0.887 80 E CA -1.036 55.107 56.400 -0.428 0.000 0.769 80 E CB 2.128 31.642 29.700 -0.311 0.000 1.187 80 E HN 0.682 nan 8.360 nan 0.000 0.416 81 G N 1.432 109.990 108.800 -0.402 0.000 2.727 81 G HA2 0.602 4.562 3.960 -0.000 0.000 0.289 81 G HA3 0.602 4.562 3.960 -0.000 0.000 0.289 81 G C -1.865 172.701 174.900 -0.557 0.000 1.418 81 G CA -0.793 44.044 45.100 -0.439 0.000 0.818 81 G HN 0.461 nan 8.290 nan 0.000 0.486 82 Y N -1.315 119.086 120.300 0.168 0.000 2.597 82 Y HA 0.825 5.375 4.550 -0.000 0.000 0.340 82 Y C -0.067 175.891 175.900 0.096 0.000 1.097 82 Y CA -1.148 57.001 58.100 0.082 0.000 1.037 82 Y CB 2.794 41.267 38.460 0.021 0.000 1.305 82 Y HN 0.703 nan 8.280 nan 0.000 0.463 83 R N 1.256 121.822 120.500 0.111 0.000 2.508 83 R HA 0.854 5.194 4.340 -0.000 0.000 0.283 83 R C -2.081 174.188 176.300 -0.052 0.000 1.120 83 R CA -0.345 55.770 56.100 0.026 0.000 0.958 83 R CB 1.365 31.610 30.300 -0.092 0.000 1.215 83 R HN 0.920 nan 8.270 nan 0.000 0.427 84 A N 3.646 126.506 122.820 0.068 0.000 2.350 84 A HA 0.616 4.936 4.320 -0.000 0.000 0.324 84 A C -1.140 176.549 177.584 0.175 0.000 1.118 84 A CA -0.677 51.427 52.037 0.112 0.000 0.783 84 A CB 1.601 20.640 19.000 0.065 0.000 1.236 84 A HN 0.721 nan 8.150 nan 0.000 0.457 85 Q N 0.701 120.634 119.800 0.222 0.000 2.363 85 Q HA 0.237 4.577 4.340 -0.000 0.000 0.265 85 Q C 0.169 176.198 176.000 0.047 0.000 1.032 85 Q CA -0.391 55.492 55.803 0.134 0.000 0.746 85 Q CB 1.500 30.309 28.738 0.119 0.000 1.237 85 Q HN 1.004 nan 8.270 nan 0.000 0.475 86 H N 1.703 120.759 119.070 -0.023 0.000 2.326 86 H HA 0.044 4.600 4.556 -0.000 0.000 0.301 86 H C 0.120 175.416 175.328 -0.054 0.000 1.081 86 H CA 1.472 57.494 56.048 -0.043 0.000 1.334 86 H CB 0.662 30.382 29.762 -0.069 0.000 1.385 86 H HN 0.400 nan 8.280 nan 0.000 0.504 87 S N -1.153 114.598 115.700 0.085 0.000 2.536 87 S HA 0.279 4.749 4.470 -0.000 0.000 0.271 87 S C -0.822 173.785 174.600 0.012 0.000 1.134 87 S CA -0.786 57.469 58.200 0.092 0.000 0.897 87 S CB 1.919 65.373 63.200 0.422 0.000 1.094 87 S HN 0.430 nan 8.310 nan 0.000 0.473 88 Q N 1.961 121.731 119.800 -0.050 0.000 2.157 88 Q HA 0.217 4.557 4.340 -0.000 0.000 0.229 88 Q C 1.121 177.038 176.000 -0.139 0.000 0.827 88 Q CA -0.296 55.437 55.803 -0.116 0.000 1.055 88 Q CB 0.202 28.859 28.738 -0.136 0.000 1.157 88 Q HN 0.821 nan 8.270 nan 0.000 0.482 89 H N -0.945 118.031 119.070 -0.158 0.000 2.543 89 H HA 0.096 4.652 4.556 -0.000 0.000 0.286 89 H C -0.094 175.120 175.328 -0.190 0.000 1.037 89 H CA 0.681 56.551 56.048 -0.297 0.000 1.250 89 H CB 0.392 29.898 29.762 -0.427 0.000 1.373 89 H HN -0.106 nan 8.280 nan 0.000 0.580 90 R N 1.446 121.490 120.500 -0.759 0.000 2.515 90 R HA 0.147 4.487 4.340 -0.000 0.000 0.291 90 R C 0.827 176.961 176.300 -0.276 0.000 1.046 90 R CA 0.328 56.095 56.100 -0.555 0.000 0.914 90 R CB 1.144 31.019 30.300 -0.709 0.000 1.191 90 R HN 0.307 nan 8.270 nan 0.000 0.435 91 T N 1.033 115.496 114.554 -0.152 0.000 2.217 91 T HA -0.131 4.219 4.350 -0.000 0.000 0.206 91 T C -1.429 173.214 174.700 -0.096 0.000 1.634 91 T CA 0.581 62.632 62.100 -0.082 0.000 1.183 91 T CB -1.371 67.495 68.868 -0.004 0.000 0.861 91 T HN 0.417 nan 8.240 nan 0.000 0.392 92 P HA 0.310 nan 4.420 nan 0.000 0.261 92 P C -0.385 176.688 177.300 -0.379 0.000 1.203 92 P CA -0.470 62.452 63.100 -0.297 0.000 0.767 92 P CB -0.201 31.141 31.700 -0.597 0.000 0.785 93 C N 4.817 123.947 119.300 -0.283 0.000 2.644 93 C HA 0.287 4.747 4.460 -0.000 0.000 0.417 93 C C 0.942 175.698 174.990 -0.390 0.000 1.304 93 C CA 0.310 59.188 59.018 -0.234 0.000 2.035 93 C CB -0.866 26.795 27.740 -0.132 0.000 2.673 93 C HN 0.461 nan 8.230 nan 0.000 0.602 94 K N 1.043 121.224 120.400 -0.366 0.000 2.259 94 K HA 0.772 5.092 4.320 -0.000 0.000 0.249 94 K C -0.272 176.211 176.600 -0.195 0.000 0.942 94 K CA 0.059 56.077 56.287 -0.448 0.000 0.816 94 K CB 1.577 33.741 32.500 -0.560 0.000 1.155 94 K HN 1.072 nan 8.250 nan 0.000 0.428 95 G N 0.517 109.227 108.800 -0.150 0.000 2.384 95 G HA2 0.416 4.376 3.960 -0.000 0.000 0.300 95 G HA3 0.416 4.376 3.960 -0.000 0.000 0.300 95 G C -0.745 174.136 174.900 -0.032 0.000 1.582 95 G CA -0.426 44.636 45.100 -0.064 0.000 0.875 95 G HN 0.732 nan 8.290 nan 0.000 0.628 96 G N -1.048 107.748 108.800 -0.007 0.000 2.616 96 G HA2 0.594 4.554 3.960 -0.000 0.000 0.268 96 G HA3 0.594 4.554 3.960 -0.000 0.000 0.268 96 G C -0.277 174.656 174.900 0.054 0.000 1.213 96 G CA -0.659 44.449 45.100 0.012 0.000 0.926 96 G HN 0.746 nan 8.290 nan 0.000 0.523 97 I N 0.193 120.798 120.570 0.059 0.000 2.439 97 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 97 I C 0.067 176.219 176.117 0.059 0.000 1.021 97 I CA -0.570 60.802 61.300 0.120 0.000 1.091 97 I CB 1.980 40.081 38.000 0.169 0.000 1.242 97 I HN 0.379 nan 8.210 nan 0.000 0.439 98 R N 6.432 127.007 120.500 0.125 0.000 2.445 98 R HA 0.429 4.769 4.340 -0.000 0.000 0.308 98 R C -1.592 174.889 176.300 0.301 0.000 0.961 98 R CA -0.447 55.732 56.100 0.131 0.000 0.862 98 R CB 1.093 31.460 30.300 0.112 0.000 1.144 98 R HN 0.556 nan 8.270 nan 0.000 0.447 99 Y N 2.957 123.253 120.300 -0.007 0.000 2.717 99 Y HA 0.277 4.827 4.550 -0.000 0.000 0.329 99 Y C 0.004 175.911 175.900 0.013 0.000 1.017 99 Y CA -0.634 57.449 58.100 -0.029 0.000 1.275 99 Y CB 1.601 40.046 38.460 -0.026 0.000 1.109 99 Y HN 0.506 nan 8.280 nan 0.000 0.511 100 S N 1.365 117.155 115.700 0.151 0.000 2.535 100 S HA 0.230 4.700 4.470 -0.000 0.000 0.272 100 S C -0.563 174.093 174.600 0.093 0.000 1.149 100 S CA -0.785 57.487 58.200 0.120 0.000 0.888 100 S CB 1.238 64.512 63.200 0.123 0.000 1.110 100 S HN 0.452 nan 8.310 nan 0.000 0.463 101 T N 3.845 118.449 114.554 0.083 0.000 3.781 101 T HA 0.345 4.695 4.350 -0.000 0.000 0.286 101 T C -0.280 174.468 174.700 0.080 0.000 1.277 101 T CA 0.139 62.283 62.100 0.072 0.000 1.136 101 T CB -0.856 68.050 68.868 0.062 0.000 1.202 101 T HN 0.742 nan 8.240 nan 0.000 0.884 102 D N -1.494 118.965 120.400 0.099 0.000 3.531 102 D HA -0.097 4.543 4.640 -0.000 0.000 0.443 102 D C 0.249 176.625 176.300 0.126 0.000 0.722 102 D CA -0.432 53.628 54.000 0.100 0.000 0.931 102 D CB -1.385 39.470 40.800 0.092 0.000 1.666 102 D HN 0.455 nan 8.370 nan 0.000 0.244 103 V N 0.866 120.868 119.914 0.146 0.000 2.673 103 V HA 0.689 4.809 4.120 -0.000 0.000 0.303 103 V C 0.458 176.632 176.094 0.133 0.000 1.046 103 V CA 0.154 62.551 62.300 0.162 0.000 1.126 103 V CB 0.889 32.835 31.823 0.205 0.000 0.934 103 V HN 0.628 nan 8.190 nan 0.000 0.487 104 S N 1.917 117.607 115.700 -0.016 0.000 2.556 104 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 104 S C 0.296 174.625 174.600 -0.452 0.000 1.135 104 S CA -0.211 57.836 58.200 -0.256 0.000 0.858 104 S CB 1.530 64.668 63.200 -0.103 0.000 1.114 104 S HN 0.735 nan 8.310 nan 0.000 0.468 105 V N 1.511 120.979 119.914 -0.743 0.000 2.370 105 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 105 V C 2.028 177.912 176.094 -0.351 0.000 1.068 105 V CA 2.417 64.385 62.300 -0.553 0.000 1.061 105 V CB -0.874 30.677 31.823 -0.454 0.000 0.656 105 V HN 0.904 nan 8.190 nan 0.000 0.455 106 D N -0.584 119.608 120.400 -0.346 0.000 2.149 106 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 106 D C 2.120 178.237 176.300 -0.305 0.000 0.972 106 D CA 1.294 55.039 54.000 -0.425 0.000 0.835 106 D CB 0.012 40.520 40.800 -0.487 0.000 0.966 106 D HN 0.639 nan 8.370 nan 0.000 0.476 107 E N 1.346 121.425 120.200 -0.202 0.000 2.031 107 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 107 E C 2.408 178.726 176.600 -0.471 0.000 0.994 107 E CA 1.780 57.887 56.400 -0.488 0.000 0.800 107 E CB 0.092 29.759 29.700 -0.054 0.000 0.752 107 E HN 0.151 nan 8.360 nan 0.000 0.447 108 V N -0.406 119.367 119.914 -0.235 0.000 2.295 108 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 108 V C 2.279 178.302 176.094 -0.118 0.000 1.049 108 V CA 2.074 64.295 62.300 -0.132 0.000 1.024 108 V CB -0.810 30.991 31.823 -0.037 0.000 0.648 108 V HN 0.140 nan 8.190 nan 0.000 0.447 109 K N 0.939 121.259 120.400 -0.133 0.000 2.074 109 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 109 K C 2.428 179.043 176.600 0.024 0.000 1.048 109 K CA 1.789 58.048 56.287 -0.045 0.000 0.926 109 K CB -0.558 31.890 32.500 -0.087 0.000 0.713 109 K HN 0.641 nan 8.250 nan 0.000 0.444 110 A N 1.425 124.215 122.820 -0.050 0.000 1.841 110 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 110 A C 2.151 179.716 177.584 -0.032 0.000 1.195 110 A CA 1.106 53.161 52.037 0.030 0.000 0.611 110 A CB -0.717 18.241 19.000 -0.069 0.000 0.835 110 A HN 0.151 nan 8.150 nan 0.000 0.443 111 L N -0.480 120.635 121.223 -0.180 0.000 2.079 111 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 111 L C 3.033 179.884 176.870 -0.031 0.000 1.081 111 L CA 1.134 55.919 54.840 -0.092 0.000 0.752 111 L CB -0.631 41.348 42.059 -0.133 0.000 0.896 111 L HN 0.452 nan 8.230 nan 0.000 0.433 112 A N -1.075 121.732 122.820 -0.022 0.000 2.024 112 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 112 A C 2.542 180.088 177.584 -0.064 0.000 1.164 112 A CA 2.063 54.102 52.037 0.002 0.000 0.643 112 A CB -0.509 18.529 19.000 0.063 0.000 0.806 112 A HN 0.380 nan 8.150 nan 0.000 0.451 113 S N -0.875 114.776 115.700 -0.082 0.000 2.335 113 S HA -0.098 4.372 4.470 -0.000 0.000 0.217 113 S C 1.890 176.297 174.600 -0.322 0.000 1.032 113 S CA 1.250 59.208 58.200 -0.404 0.000 0.985 113 S CB -0.453 62.743 63.200 -0.007 0.000 0.896 113 S HN 0.458 nan 8.310 nan 0.000 0.445 114 L N 1.945 123.200 121.223 0.054 0.000 2.010 114 L HA -0.149 4.191 4.340 -0.000 0.000 0.219 114 L C 2.448 179.327 176.870 0.016 0.000 1.077 114 L CA 2.054 57.011 54.840 0.196 0.000 0.773 114 L CB -0.581 41.591 42.059 0.188 0.000 0.892 114 L HN 0.334 nan 8.230 nan 0.000 0.436 115 M N -0.826 118.741 119.600 -0.055 0.000 2.195 115 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 115 M C 2.383 178.608 176.300 -0.127 0.000 1.066 115 M CA 2.377 57.635 55.300 -0.070 0.000 1.089 115 M CB -1.458 31.108 32.600 -0.056 0.000 1.377 115 M HN 0.686 nan 8.290 nan 0.000 0.411 116 T N -1.569 112.806 114.554 -0.298 0.000 2.857 116 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 116 T C 1.676 176.222 174.700 -0.256 0.000 1.048 116 T CA 1.030 62.953 62.100 -0.295 0.000 1.139 116 T CB -0.422 68.212 68.868 -0.390 0.000 0.874 116 T HN 0.284 nan 8.240 nan 0.000 0.455 117 Y N 1.750 122.036 120.300 -0.025 0.000 2.200 117 Y HA 0.217 4.767 4.550 -0.000 0.000 0.290 117 Y C 2.679 178.525 175.900 -0.089 0.000 1.137 117 Y CA 0.714 58.792 58.100 -0.036 0.000 1.163 117 Y CB -0.622 37.822 38.460 -0.028 0.000 0.988 117 Y HN 0.256 nan 8.280 nan 0.000 0.518 118 K N -0.155 120.261 120.400 0.026 0.000 2.026 118 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 118 K C 2.096 178.683 176.600 -0.022 0.000 1.048 118 K CA 1.837 58.112 56.287 -0.020 0.000 0.929 118 K CB -0.504 31.984 32.500 -0.019 0.000 0.713 118 K HN 0.319 nan 8.250 nan 0.000 0.439 119 C N 0.485 119.767 119.300 -0.030 0.000 2.429 119 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 119 C C 2.905 177.860 174.990 -0.058 0.000 1.262 119 C CA 0.888 59.871 59.018 -0.058 0.000 1.733 119 C CB -1.006 26.702 27.740 -0.052 0.000 2.010 119 C HN 0.680 nan 8.230 nan 0.000 0.483 120 A N 0.149 122.969 122.820 0.001 0.000 1.908 120 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 120 A C 2.299 179.889 177.584 0.010 0.000 1.181 120 A CA 2.116 54.172 52.037 0.031 0.000 0.627 120 A CB -0.819 18.245 19.000 0.106 0.000 0.818 120 A HN 0.362 nan 8.150 nan 0.000 0.445 121 V N 0.216 120.135 119.914 0.008 0.000 2.252 121 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 121 V C 2.237 178.337 176.094 0.009 0.000 1.056 121 V CA 2.190 64.490 62.300 0.000 0.000 1.022 121 V CB -0.713 31.110 31.823 0.000 0.000 0.641 121 V HN 0.668 nan 8.190 nan 0.000 0.445 122 V N -2.289 117.630 119.914 0.007 0.000 3.337 122 V HA 0.251 4.371 4.120 -0.000 0.000 0.343 122 V C 0.220 176.291 176.094 -0.038 0.000 1.302 122 V CA -0.250 62.054 62.300 0.006 0.000 1.268 122 V CB -1.086 30.737 31.823 0.000 0.000 1.185 122 V HN 0.651 nan 8.190 nan 0.000 0.447 123 D N 0.004 120.373 120.400 -0.052 0.000 2.740 123 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 123 D C -0.036 176.133 176.300 -0.218 0.000 1.194 123 D CA 0.830 54.781 54.000 -0.083 0.000 0.673 123 D CB -0.791 39.995 40.800 -0.022 0.000 0.995 123 D HN 0.510 nan 8.370 nan 0.000 0.411 124 V N 2.160 121.863 119.914 -0.353 0.000 2.347 124 V HA 0.218 4.338 4.120 -0.000 0.000 0.280 124 V C -1.423 174.188 176.094 -0.804 0.000 1.021 124 V CA -1.260 60.570 62.300 -0.783 0.000 0.847 124 V CB 1.860 33.320 31.823 -0.605 0.000 0.990 124 V HN 0.013 nan 8.190 nan 0.000 0.444 125 P HA 0.113 nan 4.420 nan 0.000 0.235 125 P C -0.699 176.177 177.300 -0.706 0.000 1.720 125 P CA 0.608 63.284 63.100 -0.708 0.000 1.003 125 P CB -0.586 30.807 31.700 -0.512 0.000 1.968 126 F N -0.444 119.279 119.950 -0.378 0.000 2.613 126 F HA 0.537 5.064 4.527 -0.000 0.000 0.310 126 F C 1.034 176.655 175.800 -0.299 0.000 1.085 126 F CA -1.395 56.384 58.000 -0.368 0.000 0.945 126 F CB 2.194 40.974 39.000 -0.366 0.000 1.298 126 F HN -0.041 nan 8.300 nan 0.000 0.455 127 G N 0.280 109.047 108.800 -0.056 0.000 2.476 127 G HA2 0.494 4.454 3.960 -0.000 0.000 0.286 127 G HA3 0.494 4.454 3.960 -0.000 0.000 0.286 127 G C -0.375 174.512 174.900 -0.022 0.000 1.177 127 G CA -0.591 44.480 45.100 -0.048 0.000 0.870 127 G HN 0.865 nan 8.290 nan 0.000 0.528 128 G N -0.961 107.839 108.800 -0.000 0.000 2.415 128 G HA2 0.696 4.656 3.960 -0.000 0.000 0.269 128 G HA3 0.696 4.656 3.960 -0.000 0.000 0.269 128 G C -0.202 174.704 174.900 0.010 0.000 1.209 128 G CA 0.542 45.620 45.100 -0.035 0.000 0.835 128 G HN 1.208 nan 8.290 nan 0.000 0.534 129 A N 1.461 124.275 122.820 -0.009 0.000 2.594 129 A HA 0.936 5.256 4.320 -0.000 0.000 0.291 129 A C -0.791 176.806 177.584 0.022 0.000 1.105 129 A CA -0.820 51.234 52.037 0.028 0.000 0.694 129 A CB 2.471 21.481 19.000 0.017 0.000 1.291 129 A HN 0.872 nan 8.150 nan 0.000 0.410 130 K N -0.688 119.743 120.400 0.052 0.000 2.589 130 K HA 0.734 5.054 4.320 -0.000 0.000 0.265 130 K C -1.263 175.393 176.600 0.094 0.000 0.935 130 K CA 0.540 56.858 56.287 0.050 0.000 0.850 130 K CB 1.805 34.316 32.500 0.017 0.000 1.372 130 K HN 1.787 nan 8.250 nan 0.000 0.420 131 A N 1.115 124.013 122.820 0.131 0.000 2.430 131 A HA 0.945 5.265 4.320 -0.000 0.000 0.300 131 A C -0.755 176.953 177.584 0.207 0.000 1.124 131 A CA -0.437 51.729 52.037 0.216 0.000 0.766 131 A CB 1.850 21.052 19.000 0.336 0.000 1.328 131 A HN 0.857 nan 8.150 nan 0.000 0.424 132 G N -0.701 108.245 108.800 0.244 0.000 2.739 132 G HA2 0.551 4.511 3.960 -0.000 0.000 0.292 132 G HA3 0.551 4.511 3.960 -0.000 0.000 0.292 132 G C -1.800 173.128 174.900 0.047 0.000 1.444 132 G CA -0.270 44.946 45.100 0.193 0.000 1.144 132 G HN 0.943 nan 8.290 nan 0.000 0.550 133 V N 2.423 122.273 119.914 -0.105 0.000 2.313 133 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 133 V C 0.634 176.579 176.094 -0.248 0.000 1.017 133 V CA -0.888 61.181 62.300 -0.386 0.000 0.823 133 V CB 1.435 32.756 31.823 -0.837 0.000 1.010 133 V HN 0.774 nan 8.190 nan 0.000 0.443 134 K N 4.847 125.128 120.400 -0.198 0.000 1.985 134 K HA 0.242 4.562 4.320 -0.000 0.000 0.234 134 K C -0.759 175.759 176.600 -0.136 0.000 1.140 134 K CA 0.240 56.474 56.287 -0.089 0.000 1.141 134 K CB -0.295 32.180 32.500 -0.041 0.000 1.165 134 K HN 0.544 nan 8.250 nan 0.000 0.301 135 I N 1.900 122.396 120.570 -0.124 0.000 2.913 135 I HA 0.209 4.379 4.170 -0.000 0.000 0.302 135 I C -1.548 174.598 176.117 0.048 0.000 1.246 135 I CA -0.756 60.476 61.300 -0.112 0.000 1.010 135 I CB 2.165 39.902 38.000 -0.438 0.000 1.259 135 I HN 0.389 nan 8.210 nan 0.000 0.434 136 N N 6.201 125.030 118.700 0.215 0.000 2.564 136 N HA 0.420 5.160 4.740 -0.000 0.000 0.248 136 N C -2.366 173.349 175.510 0.342 0.000 0.986 136 N CA -2.136 51.047 53.050 0.220 0.000 0.921 136 N CB 2.211 40.791 38.487 0.156 0.000 1.136 136 N HN 0.211 nan 8.380 nan 0.000 0.509 137 P HA -0.185 nan 4.420 nan 0.000 0.217 137 P C 1.076 178.549 177.300 0.288 0.000 1.148 137 P CA 1.300 64.590 63.100 0.318 0.000 0.834 137 P CB 0.436 32.289 31.700 0.255 0.000 0.783 138 K N -0.746 119.766 120.400 0.187 0.000 2.103 138 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 138 K C 1.229 177.860 176.600 0.052 0.000 1.048 138 K CA 1.181 57.533 56.287 0.108 0.000 0.930 138 K CB -1.124 31.419 32.500 0.071 0.000 0.716 138 K HN 0.256 nan 8.250 nan 0.000 0.444 139 N N 0.053 118.753 118.700 0.001 0.000 2.515 139 N HA -0.036 4.704 4.740 -0.000 0.000 0.191 139 N C -0.318 174.850 175.510 -0.571 0.000 1.182 139 N CA 0.443 53.310 53.050 -0.304 0.000 0.879 139 N CB -0.026 38.175 38.487 -0.477 0.000 0.984 139 N HN 0.230 nan 8.380 nan 0.000 0.453 140 Y N -1.265 119.049 120.300 0.023 0.000 2.512 140 Y HA 0.299 4.849 4.550 -0.000 0.000 0.348 140 Y C 0.711 176.633 175.900 0.037 0.000 0.990 140 Y CA -1.251 56.860 58.100 0.018 0.000 1.033 140 Y CB 1.271 39.740 38.460 0.015 0.000 1.259 140 Y HN -0.299 nan 8.280 nan 0.000 0.461 141 T N 0.210 114.864 114.554 0.166 0.000 2.899 141 T HA 0.038 4.388 4.350 -0.000 0.000 0.295 141 T C 0.888 175.678 174.700 0.150 0.000 1.033 141 T CA -0.417 61.753 62.100 0.118 0.000 1.084 141 T CB 0.505 69.410 68.868 0.062 0.000 0.979 141 T HN 0.720 nan 8.240 nan 0.000 0.532 142 D N 2.654 123.146 120.400 0.154 0.000 2.158 142 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 142 D C 1.828 178.196 176.300 0.114 0.000 0.995 142 D CA 1.057 55.188 54.000 0.219 0.000 0.846 142 D CB -0.192 40.752 40.800 0.241 0.000 0.941 142 D HN 0.661 nan 8.370 nan 0.000 0.456 143 N N 1.028 119.756 118.700 0.046 0.000 2.120 143 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 143 N C 1.529 176.981 175.510 -0.095 0.000 1.024 143 N CA 0.883 53.904 53.050 -0.048 0.000 0.852 143 N CB 0.150 38.622 38.487 -0.026 0.000 1.003 143 N HN 0.281 nan 8.380 nan 0.000 0.424 144 E N 0.313 120.504 120.200 -0.015 0.000 2.152 144 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 144 E C 2.106 178.664 176.600 -0.070 0.000 0.983 144 E CA 0.420 56.813 56.400 -0.011 0.000 0.818 144 E CB 0.107 29.886 29.700 0.131 0.000 0.758 144 E HN 0.357 nan 8.360 nan 0.000 0.467 145 L N 0.665 121.878 121.223 -0.016 0.000 2.109 145 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 145 L C 2.590 179.325 176.870 -0.225 0.000 1.086 145 L CA 1.086 55.950 54.840 0.040 0.000 0.760 145 L CB -0.218 42.043 42.059 0.337 0.000 0.910 145 L HN 0.170 nan 8.230 nan 0.000 0.437 146 E N 0.559 120.282 120.200 -0.795 0.000 2.051 146 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 146 E C 2.140 178.363 176.600 -0.628 0.000 0.991 146 E CA 1.186 56.661 56.400 -1.541 0.000 0.799 146 E CB 0.157 28.922 29.700 -1.558 0.000 0.748 146 E HN 0.344 nan 8.360 nan 0.000 0.449 147 K N 0.326 120.509 120.400 -0.363 0.000 2.009 147 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 147 K C 2.289 178.838 176.600 -0.085 0.000 1.049 147 K CA 1.700 57.877 56.287 -0.185 0.000 0.929 147 K CB -0.256 32.168 32.500 -0.126 0.000 0.714 147 K HN 0.263 nan 8.250 nan 0.000 0.440 148 I N 1.256 121.785 120.570 -0.068 0.000 2.163 148 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 148 I C 2.819 178.995 176.117 0.099 0.000 1.085 148 I CA 1.841 63.165 61.300 0.040 0.000 1.347 148 I CB -0.905 37.011 38.000 -0.140 0.000 1.044 148 I HN 0.400 nan 8.210 nan 0.000 0.408 149 T N -0.527 114.102 114.554 0.124 0.000 2.746 149 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 149 T C 1.986 176.813 174.700 0.211 0.000 1.039 149 T CA 1.045 63.329 62.100 0.308 0.000 1.142 149 T CB -0.404 68.783 68.868 0.531 0.000 0.866 149 T HN 0.336 nan 8.240 nan 0.000 0.444 150 R N 1.040 121.577 120.500 0.062 0.000 2.075 150 R HA 0.118 4.458 4.340 -0.000 0.000 0.232 150 R C 3.010 179.302 176.300 -0.015 0.000 1.126 150 R CA 1.203 57.317 56.100 0.023 0.000 0.963 150 R CB -0.302 29.965 30.300 -0.054 0.000 0.858 150 R HN 0.434 nan 8.270 nan 0.000 0.435 151 R N 0.101 120.579 120.500 -0.035 0.000 2.081 151 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 151 R C 2.174 178.294 176.300 -0.299 0.000 1.131 151 R CA 1.330 57.370 56.100 -0.098 0.000 0.960 151 R CB -0.498 29.813 30.300 0.018 0.000 0.856 151 R HN 0.146 nan 8.270 nan 0.000 0.436 152 F N 2.088 121.701 119.950 -0.561 0.000 2.126 152 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 152 F C 2.084 177.688 175.800 -0.327 0.000 1.096 152 F CA 1.737 59.301 58.000 -0.728 0.000 1.255 152 F CB -0.594 38.182 39.000 -0.375 0.000 0.997 152 F HN -0.118 nan 8.300 nan 0.000 0.479 153 T N 1.259 115.723 114.554 -0.150 0.000 2.674 153 T HA -0.218 4.132 4.350 -0.000 0.000 0.265 153 T C 2.121 176.735 174.700 -0.142 0.000 1.039 153 T CA 1.811 63.825 62.100 -0.145 0.000 1.150 153 T CB -0.265 68.623 68.868 0.032 0.000 0.864 153 T HN 0.158 nan 8.240 nan 0.000 0.427 154 M N 1.210 120.742 119.600 -0.112 0.000 2.082 154 M HA -0.108 4.372 4.480 -0.000 0.000 0.258 154 M C 2.275 178.507 176.300 -0.114 0.000 1.069 154 M CA 1.551 56.799 55.300 -0.087 0.000 1.102 154 M CB -1.047 31.506 32.600 -0.078 0.000 1.336 154 M HN 0.230 nan 8.290 nan 0.000 0.404 155 E N 0.245 120.325 120.200 -0.201 0.000 2.031 155 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 155 E C 2.182 178.682 176.600 -0.167 0.000 0.994 155 E CA 0.969 57.258 56.400 -0.186 0.000 0.800 155 E CB -0.798 28.743 29.700 -0.266 0.000 0.752 155 E HN 0.304 nan 8.360 nan 0.000 0.447 156 L N 1.137 122.173 121.223 -0.312 0.000 2.013 156 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 156 L C 2.350 179.216 176.870 -0.006 0.000 1.073 156 L CA 2.077 56.783 54.840 -0.222 0.000 0.753 156 L CB -1.142 40.667 42.059 -0.417 0.000 0.890 156 L HN 0.107 nan 8.230 nan 0.000 0.432 157 A N -1.083 121.732 122.820 -0.009 0.000 1.877 157 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 157 A C 2.295 179.916 177.584 0.061 0.000 1.186 157 A CA 1.899 53.988 52.037 0.087 0.000 0.620 157 A CB -0.471 18.608 19.000 0.132 0.000 0.822 157 A HN 0.440 nan 8.150 nan 0.000 0.443 158 K N -0.618 119.796 120.400 0.023 0.000 2.283 158 K HA -0.055 4.264 4.320 -0.000 0.000 0.202 158 K C 0.736 177.363 176.600 0.046 0.000 1.048 158 K CA 1.007 57.308 56.287 0.023 0.000 0.948 158 K CB 0.044 32.546 32.500 0.004 0.000 0.742 158 K HN 0.179 nan 8.250 nan 0.000 0.458 159 K N -0.364 120.093 120.400 0.096 0.000 2.399 159 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 159 K C 0.355 177.026 176.600 0.118 0.000 1.023 159 K CA 0.309 56.693 56.287 0.162 0.000 1.127 159 K CB 1.120 33.773 32.500 0.256 0.000 0.856 159 K HN 0.284 nan 8.250 nan 0.000 0.514 160 G N 1.568 110.369 108.800 0.002 0.000 2.248 160 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.263 160 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.263 160 G C -0.006 174.603 174.900 -0.485 0.000 1.082 160 G CA -0.253 44.720 45.100 -0.211 0.000 0.863 160 G HN 0.317 nan 8.290 nan 0.000 0.495 161 F N -0.879 119.047 119.950 -0.040 0.000 2.791 161 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 161 F C 1.366 177.105 175.800 -0.101 0.000 1.134 161 F CA -0.469 57.494 58.000 -0.062 0.000 1.222 161 F CB 0.673 39.630 39.000 -0.073 0.000 1.034 161 F HN 0.283 nan 8.300 nan 0.000 0.516 162 I N -1.079 119.488 120.570 -0.005 0.000 4.845 162 I HA 0.215 4.385 4.170 -0.000 0.000 0.376 162 I C 1.047 177.030 176.117 -0.222 0.000 1.188 162 I CA 0.427 61.676 61.300 -0.085 0.000 1.390 162 I CB -0.008 37.949 38.000 -0.070 0.000 1.939 162 I HN 0.086 nan 8.210 nan 0.000 0.641 163 G N 2.858 111.566 108.800 -0.154 0.000 2.594 163 G HA2 0.196 4.156 3.960 -0.000 0.000 0.243 163 G HA3 0.196 4.156 3.960 -0.000 0.000 0.243 163 G C -1.299 173.492 174.900 -0.181 0.000 1.229 163 G CA -0.433 44.523 45.100 -0.241 0.000 0.843 163 G HN 0.083 nan 8.290 nan 0.000 0.578 164 P HA -0.089 nan 4.420 nan 0.000 0.218 164 P C 1.307 178.761 177.300 0.257 0.000 1.148 164 P CA 1.794 64.950 63.100 0.093 0.000 0.822 164 P CB 0.222 31.973 31.700 0.086 0.000 0.784 165 G N -1.851 107.038 108.800 0.148 0.000 3.393 165 G HA2 0.311 4.271 3.960 -0.000 0.000 0.255 165 G HA3 0.311 4.271 3.960 -0.000 0.000 0.255 165 G C 1.155 176.086 174.900 0.051 0.000 1.097 165 G CA -0.077 45.126 45.100 0.171 0.000 0.780 165 G HN 0.231 nan 8.290 nan 0.000 0.540 166 I N -1.396 119.161 120.570 -0.022 0.000 3.746 166 I HA 0.309 4.479 4.170 -0.000 0.000 0.262 166 I C -0.507 175.524 176.117 -0.144 0.000 1.153 166 I CA 0.055 61.305 61.300 -0.083 0.000 1.395 166 I CB 1.171 39.120 38.000 -0.084 0.000 1.589 166 I HN -0.108 nan 8.210 nan 0.000 0.441 167 D N 0.322 120.626 120.400 -0.160 0.000 2.977 167 D HA 0.370 5.010 4.640 -0.000 0.000 0.220 167 D C -1.373 174.798 176.300 -0.216 0.000 1.267 167 D CA -0.051 53.837 54.000 -0.188 0.000 0.884 167 D CB 2.965 43.701 40.800 -0.106 0.000 1.667 167 D HN -0.227 nan 8.370 nan 0.000 0.536 168 V N 5.065 124.797 119.914 -0.302 0.000 2.327 168 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 168 V C -2.094 173.870 176.094 -0.217 0.000 1.019 168 V CA -1.401 60.735 62.300 -0.273 0.000 0.814 168 V CB 1.236 32.820 31.823 -0.398 0.000 1.040 168 V HN 0.407 nan 8.190 nan 0.000 0.440 169 P HA 0.498 nan 4.420 nan 0.000 0.280 169 P C -0.235 177.033 177.300 -0.053 0.000 1.278 169 P CA 0.175 63.240 63.100 -0.058 0.000 0.787 169 P CB 0.708 32.412 31.700 0.006 0.000 1.163 170 A N -1.491 121.315 122.820 -0.024 0.000 2.540 170 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 170 A C -2.973 174.596 177.584 -0.026 0.000 1.083 170 A CA -1.218 50.804 52.037 -0.026 0.000 0.650 170 A CB 0.307 19.287 19.000 -0.035 0.000 1.292 170 A HN 0.210 nan 8.150 nan 0.000 0.435 171 P HA 0.513 nan 4.420 nan 0.000 0.275 171 P C -1.069 176.205 177.300 -0.043 0.000 1.266 171 P CA 0.120 63.183 63.100 -0.063 0.000 0.793 171 P CB 0.587 32.246 31.700 -0.068 0.000 1.074 172 D N -0.850 119.518 120.400 -0.053 0.000 2.609 172 D HA 0.206 4.846 4.640 -0.000 0.000 0.239 172 D C 1.078 177.363 176.300 -0.025 0.000 1.229 172 D CA -0.419 53.568 54.000 -0.021 0.000 0.808 172 D CB 1.104 41.904 40.800 -0.002 0.000 1.448 172 D HN 0.029 nan 8.370 nan 0.000 0.433 173 M N 0.601 120.203 119.600 0.003 0.000 2.192 173 M HA -0.186 4.294 4.480 -0.000 0.000 0.256 173 M C 1.841 178.140 176.300 -0.001 0.000 1.076 173 M CA 1.565 56.870 55.300 0.008 0.000 1.075 173 M CB -1.590 31.029 32.600 0.032 0.000 1.368 173 M HN 0.478 nan 8.290 nan 0.000 0.406 174 S N -1.237 114.461 115.700 -0.003 0.000 2.406 174 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 174 S C 1.142 175.680 174.600 -0.102 0.000 1.020 174 S CA 0.773 58.971 58.200 -0.003 0.000 0.965 174 S CB -0.858 62.373 63.200 0.052 0.000 0.798 174 S HN 0.596 nan 8.310 nan 0.000 0.488 175 T N -1.694 112.747 114.554 -0.189 0.000 2.949 175 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 175 T C 0.055 174.649 174.700 -0.178 0.000 1.034 175 T CA -0.341 61.581 62.100 -0.295 0.000 1.018 175 T CB 1.699 70.299 68.868 -0.447 0.000 1.135 175 T HN 0.487 nan 8.240 nan 0.000 0.532 176 G N -0.425 108.261 108.800 -0.191 0.000 2.682 176 G HA2 0.455 4.415 3.960 -0.000 0.000 0.303 176 G HA3 0.455 4.415 3.960 -0.000 0.000 0.303 176 G C 0.201 174.996 174.900 -0.176 0.000 1.341 176 G CA -0.302 44.709 45.100 -0.149 0.000 0.784 176 G HN 0.776 nan 8.290 nan 0.000 0.497 177 E N -0.123 119.988 120.200 -0.147 0.000 2.333 177 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 177 E C 1.975 178.418 176.600 -0.262 0.000 1.010 177 E CA 1.074 57.380 56.400 -0.157 0.000 0.841 177 E CB -0.032 29.601 29.700 -0.111 0.000 0.757 177 E HN 0.419 nan 8.360 nan 0.000 0.508 178 R N 0.802 121.070 120.500 -0.387 0.000 2.055 178 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 178 R C 2.144 177.862 176.300 -0.970 0.000 1.143 178 R CA 1.631 57.289 56.100 -0.737 0.000 0.945 178 R CB -0.215 29.563 30.300 -0.870 0.000 0.841 178 R HN 0.140 nan 8.270 nan 0.000 0.429 179 E N 0.456 120.263 120.200 -0.656 0.000 2.118 179 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 179 E C 1.780 178.351 176.600 -0.049 0.000 0.992 179 E CA 1.329 57.595 56.400 -0.223 0.000 0.804 179 E CB -0.089 29.537 29.700 -0.125 0.000 0.741 179 E HN 0.099 nan 8.360 nan 0.000 0.458 180 M N -0.478 119.048 119.600 -0.124 0.000 2.229 180 M HA -0.044 4.435 4.480 -0.000 0.000 0.264 180 M C 2.215 178.513 176.300 -0.004 0.000 1.063 180 M CA 1.102 56.380 55.300 -0.037 0.000 1.114 180 M CB -0.337 32.230 32.600 -0.054 0.000 1.387 180 M HN -0.013 nan 8.290 nan 0.000 0.420 181 S N -1.175 114.476 115.700 -0.083 0.000 2.387 181 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 181 S C 1.666 176.355 174.600 0.148 0.000 1.026 181 S CA 0.812 59.008 58.200 -0.007 0.000 0.972 181 S CB -0.204 62.939 63.200 -0.095 0.000 0.814 181 S HN 0.544 nan 8.310 nan 0.000 0.477 182 W N 1.971 123.304 121.300 0.054 0.000 2.354 182 W HA -0.005 4.655 4.660 -0.000 0.000 0.315 182 W C 2.110 178.667 176.519 0.062 0.000 1.206 182 W CA 0.162 57.542 57.345 0.059 0.000 1.290 182 W CB -1.419 28.081 29.460 0.067 0.000 1.152 182 W HN 0.330 nan 8.180 nan 0.000 0.489 183 I N 0.552 121.315 120.570 0.322 0.000 2.052 183 I HA -0.364 3.806 4.170 -0.000 0.000 0.235 183 I C 2.631 178.839 176.117 0.151 0.000 1.046 183 I CA 1.982 63.406 61.300 0.206 0.000 1.308 183 I CB -1.457 36.638 38.000 0.159 0.000 1.031 183 I HN -0.131 nan 8.210 nan 0.000 0.395 184 A N 0.536 123.422 122.820 0.109 0.000 1.915 184 A HA -0.387 3.933 4.320 -0.000 0.000 0.220 184 A C 1.961 179.560 177.584 0.026 0.000 1.198 184 A CA 2.798 54.865 52.037 0.051 0.000 0.647 184 A CB -1.106 17.943 19.000 0.082 0.000 0.825 184 A HN 0.561 nan 8.150 nan 0.000 0.456 185 D N -1.543 118.921 120.400 0.106 0.000 2.092 185 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 185 D C 2.034 178.379 176.300 0.074 0.000 0.994 185 D CA 2.015 56.079 54.000 0.108 0.000 0.828 185 D CB -0.180 40.728 40.800 0.179 0.000 0.963 185 D HN 0.392 nan 8.370 nan 0.000 0.450 186 T N -1.003 113.610 114.554 0.100 0.000 2.788 186 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 186 T C 1.583 176.306 174.700 0.037 0.000 1.044 186 T CA 1.255 63.390 62.100 0.059 0.000 1.139 186 T CB -0.583 68.324 68.868 0.065 0.000 0.867 186 T HN 0.290 nan 8.240 nan 0.000 0.454 187 Y N 1.879 122.158 120.300 -0.035 0.000 2.163 187 Y HA 0.060 4.610 4.550 -0.000 0.000 0.288 187 Y C 2.449 178.308 175.900 -0.068 0.000 1.136 187 Y CA 0.986 59.056 58.100 -0.050 0.000 1.147 187 Y CB -0.510 37.917 38.460 -0.055 0.000 0.987 187 Y HN 0.166 nan 8.280 nan 0.000 0.509 188 A N -1.287 121.541 122.820 0.013 0.000 2.248 188 A HA -0.028 4.292 4.320 -0.000 0.000 0.210 188 A C 1.823 179.370 177.584 -0.062 0.000 1.174 188 A CA 1.526 53.510 52.037 -0.088 0.000 0.750 188 A CB -0.603 18.211 19.000 -0.310 0.000 0.780 188 A HN 0.449 nan 8.150 nan 0.000 0.478 189 S N -2.259 113.400 115.700 -0.069 0.000 2.578 189 S HA 0.126 4.596 4.470 -0.000 0.000 0.228 189 S C 1.120 175.658 174.600 -0.104 0.000 1.022 189 S CA 0.517 58.685 58.200 -0.053 0.000 0.967 189 S CB 0.531 63.715 63.200 -0.027 0.000 0.914 189 S HN 0.523 nan 8.310 nan 0.000 0.515 190 T N 1.993 116.464 114.554 -0.139 0.000 2.995 190 T HA 0.326 4.676 4.350 -0.000 0.000 0.170 190 T C 1.463 176.052 174.700 -0.185 0.000 0.844 190 T CA -0.257 61.756 62.100 -0.145 0.000 1.137 190 T CB -0.242 68.552 68.868 -0.124 0.000 2.193 190 T HN -0.003 nan 8.240 nan 0.000 0.384 191 I N 1.768 122.168 120.570 -0.283 0.000 2.286 191 I HA 0.003 4.173 4.170 -0.000 0.000 0.248 191 I C 2.310 178.144 176.117 -0.472 0.000 1.115 191 I CA 1.499 62.601 61.300 -0.331 0.000 1.392 191 I CB -1.447 36.357 38.000 -0.326 0.000 1.065 191 I HN 0.479 nan 8.210 nan 0.000 0.418 192 G N -1.122 107.175 108.800 -0.839 0.000 3.448 192 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.261 192 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.261 192 G C 1.225 176.008 174.900 -0.195 0.000 1.173 192 G CA -0.099 44.639 45.100 -0.603 0.000 0.835 192 G HN 0.375 nan 8.290 nan 0.000 0.534 193 H N 0.147 119.055 119.070 -0.269 0.000 2.426 193 H HA -0.150 4.405 4.556 -0.000 0.000 0.298 193 H C 1.374 176.510 175.328 -0.321 0.000 1.107 193 H CA 1.541 57.398 56.048 -0.318 0.000 1.298 193 H CB -0.089 29.378 29.762 -0.492 0.000 1.377 193 H HN 0.488 nan 8.280 nan 0.000 0.519 194 Y N -0.532 119.591 120.300 -0.295 0.000 2.500 194 Y HA 0.066 4.616 4.550 -0.000 0.000 0.270 194 Y C 0.868 176.677 175.900 -0.151 0.000 1.134 194 Y CA 0.056 57.971 58.100 -0.309 0.000 1.293 194 Y CB 0.439 38.801 38.460 -0.163 0.000 1.063 194 Y HN 0.162 nan 8.280 nan 0.000 0.534 195 D N 1.449 121.876 120.400 0.046 0.000 2.371 195 D HA -0.032 4.608 4.640 -0.000 0.000 0.256 195 D C 1.083 177.431 176.300 0.081 0.000 1.193 195 D CA 0.291 54.345 54.000 0.089 0.000 0.881 195 D CB 0.939 41.838 40.800 0.164 0.000 1.143 195 D HN 0.319 nan 8.370 nan 0.000 0.473 196 I N 3.562 124.177 120.570 0.073 0.000 2.830 196 I HA -0.164 4.006 4.170 -0.000 0.000 0.263 196 I C 0.378 176.612 176.117 0.194 0.000 1.230 196 I CA 0.696 62.043 61.300 0.078 0.000 1.480 196 I CB 0.203 38.208 38.000 0.007 0.000 1.095 196 I HN 0.207 nan 8.210 nan 0.000 0.455 197 N N 1.086 119.883 118.700 0.161 0.000 2.328 197 N HA 0.233 4.973 4.740 -0.000 0.000 0.247 197 N C 1.316 176.902 175.510 0.126 0.000 1.165 197 N CA 0.595 53.721 53.050 0.128 0.000 0.873 197 N CB 0.810 39.303 38.487 0.010 0.000 1.125 197 N HN 0.271 nan 8.380 nan 0.000 0.513 198 A N 0.438 123.366 122.820 0.179 0.000 1.948 198 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 198 A C 1.459 179.079 177.584 0.059 0.000 1.177 198 A CA 1.465 53.621 52.037 0.198 0.000 0.636 198 A CB -0.754 18.339 19.000 0.155 0.000 0.815 198 A HN 0.356 nan 8.150 nan 0.000 0.449 199 H N -0.870 118.261 119.070 0.102 0.000 2.563 199 H HA 0.303 4.859 4.556 -0.000 0.000 0.272 199 H C 1.798 177.136 175.328 0.016 0.000 1.005 199 H CA 0.680 56.764 56.048 0.060 0.000 1.171 199 H CB -0.014 29.777 29.762 0.047 0.000 1.351 199 H HN 0.525 nan 8.280 nan 0.000 0.602 200 A N 0.121 122.981 122.820 0.067 0.000 2.275 200 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 200 A C 2.149 179.794 177.584 0.101 0.000 1.201 200 A CA 0.361 52.436 52.037 0.064 0.000 0.843 200 A CB -0.914 18.035 19.000 -0.085 0.000 0.873 200 A HN 0.715 nan 8.150 nan 0.000 0.492 201 C N -2.140 117.119 119.300 -0.068 0.000 2.422 201 C HA 0.342 4.802 4.460 -0.000 0.000 0.286 201 C C 0.911 175.821 174.990 -0.134 0.000 1.412 201 C CA 0.470 59.343 59.018 -0.241 0.000 1.786 201 C CB -1.785 25.554 27.740 -0.668 0.000 1.835 201 C HN 0.427 nan 8.230 nan 0.000 0.533 202 V N 0.564 120.458 119.914 -0.034 0.000 3.048 202 V HA 0.654 4.774 4.120 -0.000 0.000 0.303 202 V C -0.318 175.798 176.094 0.037 0.000 1.214 202 V CA 0.540 62.831 62.300 -0.016 0.000 0.984 202 V CB 2.504 34.319 31.823 -0.014 0.000 1.054 202 V HN 0.590 nan 8.190 nan 0.000 0.430 203 T N 1.093 115.662 114.554 0.024 0.000 2.950 203 T HA 0.786 5.136 4.350 -0.000 0.000 0.288 203 T C 0.764 175.474 174.700 0.018 0.000 1.035 203 T CA -0.001 62.129 62.100 0.050 0.000 1.028 203 T CB 1.522 70.433 68.868 0.072 0.000 1.109 203 T HN 2.444 nan 8.240 nan 0.000 0.514 204 G N 0.845 109.655 108.800 0.017 0.000 2.159 204 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.227 204 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.227 204 G C -0.127 174.759 174.900 -0.024 0.000 0.986 204 G CA -0.021 45.074 45.100 -0.009 0.000 0.651 204 G HN 0.952 nan 8.290 nan 0.000 0.523 205 K N 0.484 120.878 120.400 -0.011 0.000 2.138 205 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 205 K C -2.510 174.066 176.600 -0.040 0.000 1.015 205 K CA -1.834 54.440 56.287 -0.023 0.000 0.917 205 K CB 0.511 33.019 32.500 0.013 0.000 1.021 205 K HN 0.039 nan 8.250 nan 0.000 0.485 206 P HA 0.008 nan 4.420 nan 0.000 0.272 206 P C 0.686 177.947 177.300 -0.066 0.000 1.240 206 P CA -0.308 62.758 63.100 -0.057 0.000 0.791 206 P CB 0.379 32.048 31.700 -0.052 0.000 0.978 207 I N 0.815 121.329 120.570 -0.093 0.000 2.179 207 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 207 I C 2.048 178.119 176.117 -0.076 0.000 1.088 207 I CA 2.260 63.475 61.300 -0.143 0.000 1.357 207 I CB -1.814 36.061 38.000 -0.209 0.000 1.051 207 I HN 0.387 nan 8.210 nan 0.000 0.409 208 S N 0.625 116.301 115.700 -0.040 0.000 2.469 208 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 208 S C 1.475 176.059 174.600 -0.027 0.000 0.998 208 S CA 0.792 58.980 58.200 -0.021 0.000 0.957 208 S CB -0.255 62.942 63.200 -0.005 0.000 0.764 208 S HN 0.496 nan 8.310 nan 0.000 0.514 209 Q N 0.390 120.174 119.800 -0.026 0.000 2.198 209 Q HA 0.350 4.690 4.340 -0.000 0.000 0.209 209 Q C 1.104 177.098 176.000 -0.010 0.000 0.848 209 Q CA 0.552 56.352 55.803 -0.005 0.000 0.974 209 Q CB 0.613 29.367 28.738 0.026 0.000 1.115 209 Q HN 0.771 nan 8.270 nan 0.000 0.494 210 G N 0.191 108.964 108.800 -0.044 0.000 2.143 210 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.175 210 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.175 210 G C 0.434 175.312 174.900 -0.037 0.000 1.004 210 G CA -0.342 44.732 45.100 -0.044 0.000 0.671 210 G HN 0.522 nan 8.290 nan 0.000 0.512 211 G N -0.778 107.984 108.800 -0.064 0.000 2.651 211 G HA2 0.574 4.534 3.960 -0.000 0.000 0.260 211 G HA3 0.574 4.534 3.960 -0.000 0.000 0.260 211 G C 0.015 174.844 174.900 -0.117 0.000 1.216 211 G CA -0.160 44.896 45.100 -0.073 0.000 0.913 211 G HN 0.848 nan 8.290 nan 0.000 0.535 212 I N -0.913 119.612 120.570 -0.076 0.000 2.562 212 I HA 0.380 4.550 4.170 -0.000 0.000 0.301 212 I C -0.400 175.669 176.117 -0.080 0.000 1.003 212 I CA -1.045 60.234 61.300 -0.035 0.000 1.127 212 I CB 1.606 39.672 38.000 0.110 0.000 1.304 212 I HN 0.528 nan 8.210 nan 0.000 0.446 213 H N 4.213 123.317 119.070 0.056 0.000 2.582 213 H HA 0.477 5.033 4.556 -0.000 0.000 0.345 213 H C 0.721 176.031 175.328 -0.029 0.000 1.104 213 H CA 0.712 56.772 56.048 0.021 0.000 1.390 213 H CB 1.210 30.985 29.762 0.022 0.000 1.461 213 H HN 0.815 nan 8.280 nan 0.000 0.551 214 G N 1.901 110.742 108.800 0.070 0.000 2.134 214 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.209 214 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.209 214 G C 1.235 176.179 174.900 0.072 0.000 0.993 214 G CA 0.280 45.339 45.100 -0.069 0.000 0.669 214 G HN 0.643 nan 8.290 nan 0.000 0.519 215 R N -0.015 120.523 120.500 0.064 0.000 2.057 215 R HA 0.242 4.582 4.340 -0.000 0.000 0.224 215 R C 2.662 178.977 176.300 0.024 0.000 1.136 215 R CA 1.135 57.263 56.100 0.046 0.000 0.968 215 R CB -0.274 30.041 30.300 0.025 0.000 0.863 215 R HN 0.478 nan 8.270 nan 0.000 0.433 216 I N 1.132 121.712 120.570 0.017 0.000 2.091 216 I HA -0.310 3.860 4.170 -0.000 0.000 0.239 216 I C 2.466 178.487 176.117 -0.160 0.000 1.061 216 I CA 1.920 63.211 61.300 -0.016 0.000 1.317 216 I CB -0.702 37.322 38.000 0.040 0.000 1.031 216 I HN 0.311 nan 8.210 nan 0.000 0.401 217 S N 1.384 116.920 115.700 -0.273 0.000 2.474 217 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 217 S C 2.160 176.652 174.600 -0.180 0.000 0.997 217 S CA 0.643 58.510 58.200 -0.556 0.000 0.949 217 S CB -0.414 62.658 63.200 -0.213 0.000 0.766 217 S HN 0.421 nan 8.310 nan 0.000 0.517 218 A N 2.601 125.408 122.820 -0.021 0.000 1.882 218 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 218 A C 2.520 180.088 177.584 -0.025 0.000 1.253 218 A CA 2.874 54.925 52.037 0.024 0.000 0.664 218 A CB -2.121 16.898 19.000 0.032 0.000 0.838 218 A HN 0.712 nan 8.150 nan 0.000 0.460 219 T N -0.753 113.782 114.554 -0.032 0.000 2.759 219 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 219 T C 1.907 176.604 174.700 -0.005 0.000 1.042 219 T CA 1.501 63.588 62.100 -0.022 0.000 1.140 219 T CB -0.859 68.004 68.868 -0.007 0.000 0.864 219 T HN 0.644 nan 8.240 nan 0.000 0.455 220 G N 1.817 110.631 108.800 0.024 0.000 2.414 220 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 220 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 220 G C 1.750 176.698 174.900 0.080 0.000 1.188 220 G CA 0.239 45.415 45.100 0.127 0.000 0.783 220 G HN 0.444 nan 8.290 nan 0.000 0.537 221 R N 0.352 120.807 120.500 -0.074 0.000 2.127 221 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 221 R C 2.833 179.132 176.300 -0.003 0.000 1.134 221 R CA 0.930 56.875 56.100 -0.259 0.000 0.975 221 R CB -0.597 29.452 30.300 -0.418 0.000 0.865 221 R HN 0.363 nan 8.270 nan 0.000 0.447 222 G N 0.851 109.648 108.800 -0.005 0.000 2.446 222 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.217 222 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.217 222 G C 1.495 176.327 174.900 -0.114 0.000 1.168 222 G CA 0.741 45.816 45.100 -0.042 0.000 0.771 222 G HN 0.131 nan 8.290 nan 0.000 0.551 223 V N 0.556 120.416 119.914 -0.090 0.000 2.255 223 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 223 V C 2.308 178.327 176.094 -0.125 0.000 1.051 223 V CA 2.103 64.338 62.300 -0.108 0.000 1.018 223 V CB -0.668 31.130 31.823 -0.042 0.000 0.641 223 V HN 0.443 nan 8.190 nan 0.000 0.445 224 F N 1.039 120.852 119.950 -0.228 0.000 2.025 224 F HA -0.329 4.198 4.527 -0.000 0.000 0.297 224 F C 2.440 178.025 175.800 -0.359 0.000 1.132 224 F CA 2.587 60.382 58.000 -0.342 0.000 1.191 224 F CB -0.585 38.128 39.000 -0.477 0.000 0.963 224 F HN 0.287 nan 8.300 nan 0.000 0.481 225 H N -0.471 118.229 119.070 -0.616 0.000 2.422 225 H HA -0.050 4.506 4.556 -0.000 0.000 0.298 225 H C 2.450 177.551 175.328 -0.378 0.000 1.098 225 H CA 1.107 56.780 56.048 -0.624 0.000 1.315 225 H CB -0.858 28.717 29.762 -0.312 0.000 1.382 225 H HN 0.495 nan 8.280 nan 0.000 0.523 226 G N 0.624 109.317 108.800 -0.177 0.000 2.433 226 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 226 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 226 G C 1.659 176.585 174.900 0.044 0.000 1.186 226 G CA 1.011 46.070 45.100 -0.068 0.000 0.779 226 G HN 0.324 nan 8.290 nan 0.000 0.543 227 I N 0.523 121.015 120.570 -0.130 0.000 2.226 227 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 227 I C 2.642 178.683 176.117 -0.126 0.000 1.100 227 I CA 1.497 62.729 61.300 -0.114 0.000 1.374 227 I CB -0.239 37.653 38.000 -0.181 0.000 1.057 227 I HN 0.339 nan 8.210 nan 0.000 0.413 228 E N 1.403 121.401 120.200 -0.336 0.000 2.021 228 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 228 E C 1.997 178.488 176.600 -0.181 0.000 1.015 228 E CA 1.724 57.907 56.400 -0.362 0.000 0.824 228 E CB -0.088 29.196 29.700 -0.693 0.000 0.762 228 E HN 0.407 nan 8.360 nan 0.000 0.454 229 N N -0.597 118.009 118.700 -0.156 0.000 2.184 229 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 229 N C 1.692 177.042 175.510 -0.266 0.000 1.011 229 N CA 1.381 54.319 53.050 -0.187 0.000 0.867 229 N CB -0.240 38.134 38.487 -0.188 0.000 0.993 229 N HN 0.210 nan 8.380 nan 0.000 0.433 230 F N 0.169 120.008 119.950 -0.184 0.000 2.317 230 F HA 0.099 4.626 4.527 -0.000 0.000 0.293 230 F C 2.077 177.806 175.800 -0.118 0.000 1.085 230 F CA -0.092 57.770 58.000 -0.230 0.000 1.390 230 F CB -0.139 38.697 39.000 -0.274 0.000 1.077 230 F HN -0.102 nan 8.300 nan 0.000 0.517 231 I N 0.560 121.176 120.570 0.077 0.000 2.756 231 I HA -0.208 3.962 4.170 -0.000 0.000 0.262 231 I C 1.050 177.179 176.117 0.019 0.000 1.225 231 I CA 1.521 62.845 61.300 0.040 0.000 1.472 231 I CB -0.756 37.241 38.000 -0.006 0.000 1.094 231 I HN 0.081 nan 8.210 nan 0.000 0.454 232 N N -0.505 118.186 118.700 -0.015 0.000 2.236 232 N HA 0.010 4.750 4.740 -0.000 0.000 0.196 232 N C 0.155 175.660 175.510 -0.007 0.000 1.114 232 N CA -0.097 52.944 53.050 -0.015 0.000 0.859 232 N CB 0.246 38.708 38.487 -0.041 0.000 0.982 232 N HN 0.108 nan 8.380 nan 0.000 0.493 233 E N 1.298 121.502 120.200 0.006 0.000 2.105 233 E HA 0.348 4.698 4.350 -0.000 0.000 0.285 233 E C 0.611 177.279 176.600 0.114 0.000 1.055 233 E CA -0.375 56.052 56.400 0.045 0.000 0.843 233 E CB 0.630 30.349 29.700 0.032 0.000 1.067 233 E HN 0.219 nan 8.360 nan 0.000 0.398 234 A N 3.844 126.705 122.820 0.070 0.000 1.849 234 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 234 A C 2.056 179.678 177.584 0.064 0.000 1.225 234 A CA 2.369 54.440 52.037 0.056 0.000 0.653 234 A CB -1.268 17.748 19.000 0.028 0.000 0.844 234 A HN 0.750 nan 8.150 nan 0.000 0.453 235 S N -0.739 114.982 115.700 0.035 0.000 2.408 235 S HA -0.343 4.127 4.470 -0.000 0.000 0.241 235 S C 1.796 176.339 174.600 -0.095 0.000 1.080 235 S CA 2.258 60.430 58.200 -0.045 0.000 1.109 235 S CB -0.995 62.151 63.200 -0.091 0.000 0.966 235 S HN 0.594 nan 8.310 nan 0.000 0.449 236 Y N 1.142 121.464 120.300 0.036 0.000 2.133 236 Y HA -0.003 4.547 4.550 -0.000 0.000 0.287 236 Y C 2.786 178.719 175.900 0.054 0.000 1.134 236 Y CA 1.161 59.304 58.100 0.072 0.000 1.133 236 Y CB -0.400 38.149 38.460 0.149 0.000 0.987 236 Y HN 0.152 nan 8.280 nan 0.000 0.502 237 M N -0.622 119.094 119.600 0.193 0.000 2.446 237 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 237 M C 2.014 178.352 176.300 0.065 0.000 1.066 237 M CA 1.082 56.451 55.300 0.114 0.000 1.087 237 M CB -1.304 31.353 32.600 0.095 0.000 1.406 237 M HN 0.151 nan 8.290 nan 0.000 0.459 238 S N 0.998 116.723 115.700 0.041 0.000 2.335 238 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 238 S C 1.894 176.500 174.600 0.011 0.000 1.032 238 S CA 0.842 59.052 58.200 0.017 0.000 0.985 238 S CB -0.133 63.064 63.200 -0.005 0.000 0.896 238 S HN 0.333 nan 8.310 nan 0.000 0.445 239 I N 1.852 122.416 120.570 -0.009 0.000 2.502 239 I HA -0.133 4.037 4.170 -0.000 0.000 0.258 239 I C 1.725 177.853 176.117 0.019 0.000 1.172 239 I CA 1.347 62.641 61.300 -0.011 0.000 1.430 239 I CB -1.419 36.555 38.000 -0.043 0.000 1.086 239 I HN 0.290 nan 8.210 nan 0.000 0.440 240 L N -0.326 120.919 121.223 0.037 0.000 2.556 240 L HA 0.277 4.616 4.340 -0.000 0.000 0.226 240 L C 1.595 178.490 176.870 0.042 0.000 1.089 240 L CA 0.608 55.475 54.840 0.045 0.000 0.864 240 L CB -0.233 41.861 42.059 0.058 0.000 1.067 240 L HN 0.400 nan 8.230 nan 0.000 0.477 241 G N 0.341 109.164 108.800 0.039 0.000 2.143 241 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 241 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 241 G C 0.414 175.340 174.900 0.043 0.000 0.991 241 G CA 0.116 45.239 45.100 0.039 0.000 0.689 241 G HN 0.059 nan 8.290 nan 0.000 0.522 242 M N -0.763 118.865 119.600 0.046 0.000 1.855 242 M HA 0.471 4.951 4.480 -0.000 0.000 0.221 242 M C 1.707 178.034 176.300 0.044 0.000 1.275 242 M CA 1.098 56.425 55.300 0.046 0.000 0.937 242 M CB -0.550 32.082 32.600 0.053 0.000 1.279 242 M HN 0.527 nan 8.290 nan 0.000 0.490 243 T N 1.006 115.584 114.554 0.040 0.000 3.970 243 T HA -0.070 4.280 4.350 -0.000 0.000 0.361 243 T C -2.436 172.286 174.700 0.035 0.000 0.758 243 T CA -0.396 61.726 62.100 0.036 0.000 1.940 243 T CB -1.371 67.520 68.868 0.040 0.000 1.821 243 T HN 0.345 nan 8.240 nan 0.000 0.818 244 P HA 0.393 nan 4.420 nan 0.000 0.272 244 P C 1.183 178.511 177.300 0.046 0.000 1.223 244 P CA 0.242 63.366 63.100 0.040 0.000 0.784 244 P CB 0.376 32.095 31.700 0.032 0.000 0.923 245 G N 0.106 108.953 108.800 0.078 0.000 2.421 245 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 245 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 245 G C 0.795 175.790 174.900 0.158 0.000 1.143 245 G CA 0.439 45.599 45.100 0.100 0.000 0.784 245 G HN 0.521 nan 8.290 nan 0.000 0.541 246 F N 0.883 120.847 119.950 0.024 0.000 2.619 246 F HA 0.336 4.862 4.527 -0.000 0.000 0.281 246 F C 2.297 178.113 175.800 0.026 0.000 1.065 246 F CA 0.697 58.711 58.000 0.023 0.000 1.304 246 F CB -0.144 38.870 39.000 0.022 0.000 1.059 246 F HN 0.054 nan 8.300 nan 0.000 0.648 247 G N 0.184 108.887 108.800 -0.162 0.000 2.418 247 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 247 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 247 G C 0.819 175.600 174.900 -0.199 0.000 1.158 247 G CA 1.320 46.295 45.100 -0.209 0.000 0.771 247 G HN 0.474 nan 8.290 nan 0.000 0.545 248 D N -0.414 119.924 120.400 -0.105 0.000 4.317 248 D HA -0.232 4.408 4.640 -0.000 0.000 0.206 248 D C 0.328 176.612 176.300 -0.028 0.000 0.647 248 D CA 2.109 56.073 54.000 -0.061 0.000 1.051 248 D CB -0.752 39.996 40.800 -0.086 0.000 0.501 248 D HN 0.461 nan 8.370 nan 0.000 0.419 249 K N -0.447 119.937 120.400 -0.027 0.000 2.601 249 K HA 0.581 4.901 4.320 -0.000 0.000 0.249 249 K C -1.325 175.302 176.600 0.046 0.000 0.966 249 K CA -0.271 56.036 56.287 0.034 0.000 0.827 249 K CB 2.237 34.780 32.500 0.071 0.000 1.178 249 K HN 0.421 nan 8.250 nan 0.000 0.437 250 T N -0.201 114.392 114.554 0.065 0.000 3.109 250 T HA 0.630 4.980 4.350 -0.000 0.000 0.311 250 T C -0.700 174.067 174.700 0.112 0.000 1.011 250 T CA -0.925 61.187 62.100 0.020 0.000 1.026 250 T CB 0.292 69.100 68.868 -0.099 0.000 1.047 250 T HN 0.411 nan 8.240 nan 0.000 0.448 251 F N 0.721 120.623 119.950 -0.080 0.000 2.577 251 F HA 0.910 5.437 4.527 -0.000 0.000 0.318 251 F C -1.608 174.133 175.800 -0.099 0.000 1.065 251 F CA -1.719 56.241 58.000 -0.066 0.000 0.929 251 F CB 1.443 40.430 39.000 -0.022 0.000 1.237 251 F HN 0.409 nan 8.300 nan 0.000 0.468 252 V N 3.684 123.592 119.914 -0.009 0.000 2.407 252 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 252 V C -0.853 175.274 176.094 0.055 0.000 1.018 252 V CA -0.911 61.321 62.300 -0.114 0.000 0.842 252 V CB 1.408 33.172 31.823 -0.099 0.000 0.996 252 V HN 0.871 nan 8.190 nan 0.000 0.426 253 V N 6.385 126.328 119.914 0.048 0.000 2.318 253 V HA 0.419 4.539 4.120 -0.000 0.000 0.271 253 V C 0.139 176.293 176.094 0.101 0.000 1.030 253 V CA -0.204 62.186 62.300 0.149 0.000 0.844 253 V CB 1.353 33.333 31.823 0.261 0.000 1.015 253 V HN 1.010 nan 8.190 nan 0.000 0.460 254 Q N 6.022 125.885 119.800 0.104 0.000 2.307 254 Q HA 0.567 4.907 4.340 -0.000 0.000 0.259 254 Q C 0.066 176.139 176.000 0.121 0.000 0.998 254 Q CA 0.552 56.417 55.803 0.103 0.000 0.923 254 Q CB 0.883 29.681 28.738 0.100 0.000 1.196 254 Q HN 1.551 nan 8.270 nan 0.000 0.416 255 G N 3.806 112.688 108.800 0.136 0.000 3.209 255 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 255 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 255 G C -1.168 173.871 174.900 0.231 0.000 1.065 255 G CA -0.525 44.667 45.100 0.153 0.000 0.812 255 G HN 0.689 nan 8.290 nan 0.000 0.573 256 F N 3.350 123.313 119.950 0.021 0.000 2.530 256 F HA 0.569 5.096 4.527 -0.000 0.000 0.318 256 F C 0.918 176.721 175.800 0.005 0.000 1.356 256 F CA 0.143 58.143 58.000 -0.000 0.000 1.135 256 F CB 0.319 39.304 39.000 -0.026 0.000 1.315 256 F HN 0.788 nan 8.300 nan 0.000 0.549 257 G N 0.937 109.675 108.800 -0.104 0.000 2.568 257 G HA2 0.093 4.053 3.960 -0.000 0.000 0.313 257 G HA3 0.093 4.053 3.960 -0.000 0.000 0.313 257 G C 0.427 175.236 174.900 -0.152 0.000 1.227 257 G CA -0.517 44.508 45.100 -0.126 0.000 0.979 257 G HN 0.351 nan 8.290 nan 0.000 0.486 258 N N -0.467 118.181 118.700 -0.088 0.000 2.144 258 N HA -0.320 4.420 4.740 -0.000 0.000 0.165 258 N C 2.110 177.710 175.510 0.149 0.000 0.756 258 N CA 3.316 56.398 53.050 0.053 0.000 0.879 258 N CB -0.696 37.850 38.487 0.097 0.000 0.975 258 N HN 0.682 nan 8.380 nan 0.000 1.054 259 V N -0.221 119.741 119.914 0.080 0.000 2.270 259 V HA 0.016 4.136 4.120 -0.000 0.000 0.245 259 V C 2.238 178.372 176.094 0.066 0.000 1.043 259 V CA 2.754 65.106 62.300 0.087 0.000 1.014 259 V CB -1.278 30.577 31.823 0.052 0.000 0.645 259 V HN 0.538 nan 8.190 nan 0.000 0.447 260 G N 0.012 108.826 108.800 0.023 0.000 2.422 260 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 260 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 260 G C 1.520 176.419 174.900 -0.002 0.000 1.146 260 G CA 1.216 46.352 45.100 0.060 0.000 0.769 260 G HN 0.563 nan 8.290 nan 0.000 0.547 261 L N 0.443 121.484 121.223 -0.303 0.000 1.961 261 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 261 L C 2.498 179.205 176.870 -0.272 0.000 1.072 261 L CA 2.306 56.794 54.840 -0.586 0.000 0.749 261 L CB -1.474 40.040 42.059 -0.909 0.000 0.889 261 L HN 0.355 nan 8.230 nan 0.000 0.432 262 H N -0.782 118.216 119.070 -0.121 0.000 2.387 262 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 262 H C 2.304 177.647 175.328 0.025 0.000 1.099 262 H CA 1.598 57.612 56.048 -0.057 0.000 1.315 262 H CB -0.112 29.700 29.762 0.084 0.000 1.380 262 H HN 0.409 nan 8.280 nan 0.000 0.513 263 S N 0.243 116.048 115.700 0.176 0.000 2.356 263 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 263 S C 2.149 176.796 174.600 0.078 0.000 1.032 263 S CA 1.291 59.571 58.200 0.133 0.000 1.005 263 S CB -0.262 62.987 63.200 0.082 0.000 0.867 263 S HN 0.411 nan 8.310 nan 0.000 0.449 264 M N 1.298 121.013 119.600 0.191 0.000 2.144 264 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 264 M C 2.176 178.623 176.300 0.245 0.000 1.067 264 M CA 1.418 56.962 55.300 0.407 0.000 1.095 264 M CB -0.156 32.668 32.600 0.373 0.000 1.365 264 M HN 0.182 nan 8.290 nan 0.000 0.406 265 R N -0.467 120.028 120.500 -0.007 0.000 2.070 265 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 265 R C 1.997 178.174 176.300 -0.206 0.000 1.138 265 R CA 2.133 58.120 56.100 -0.189 0.000 0.936 265 R CB -0.985 29.019 30.300 -0.493 0.000 0.839 265 R HN 0.482 nan 8.270 nan 0.000 0.429 266 Y N 0.711 120.974 120.300 -0.062 0.000 2.220 266 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 266 Y C 2.368 178.121 175.900 -0.245 0.000 1.129 266 Y CA 0.484 58.395 58.100 -0.315 0.000 1.161 266 Y CB -0.537 37.431 38.460 -0.819 0.000 0.997 266 Y HN -0.036 nan 8.280 nan 0.000 0.522 267 L N -0.075 121.145 121.223 -0.005 0.000 2.013 267 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 267 L C 2.528 179.482 176.870 0.140 0.000 1.073 267 L CA 2.172 56.974 54.840 -0.063 0.000 0.753 267 L CB -1.499 40.007 42.059 -0.922 0.000 0.890 267 L HN 0.461 nan 8.230 nan 0.000 0.432 268 H N 0.361 119.528 119.070 0.161 0.000 2.299 268 H HA -0.192 4.364 4.556 -0.000 0.000 0.302 268 H C 2.323 177.714 175.328 0.104 0.000 1.078 268 H CA 1.822 58.003 56.048 0.221 0.000 1.323 268 H CB 0.088 29.966 29.762 0.192 0.000 1.381 268 H HN 0.200 nan 8.280 nan 0.000 0.498 269 R N -0.206 120.307 120.500 0.022 0.000 2.261 269 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 269 R C 0.735 176.805 176.300 -0.384 0.000 1.141 269 R CA 1.406 57.397 56.100 -0.182 0.000 1.001 269 R CB -0.281 29.948 30.300 -0.118 0.000 0.866 269 R HN 0.254 nan 8.270 nan 0.000 0.468 270 F N -0.522 119.353 119.950 -0.125 0.000 2.684 270 F HA 0.330 4.857 4.527 -0.000 0.000 0.298 270 F C 1.086 176.872 175.800 -0.025 0.000 1.120 270 F CA 0.281 58.262 58.000 -0.033 0.000 1.332 270 F CB 1.406 40.466 39.000 0.101 0.000 0.986 270 F HN 0.199 nan 8.300 nan 0.000 0.524 271 G N 0.849 109.638 108.800 -0.020 0.000 2.140 271 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.211 271 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.211 271 G C -0.100 174.827 174.900 0.046 0.000 1.013 271 G CA -0.177 44.910 45.100 -0.023 0.000 0.705 271 G HN 0.636 nan 8.290 nan 0.000 0.508 272 A N -0.308 122.582 122.820 0.116 0.000 2.325 272 A HA 0.822 5.142 4.320 -0.000 0.000 0.333 272 A C 0.214 177.975 177.584 0.295 0.000 1.155 272 A CA -0.471 51.718 52.037 0.252 0.000 0.814 272 A CB 1.107 20.326 19.000 0.365 0.000 1.206 272 A HN 0.358 nan 8.150 nan 0.000 0.482 273 K N 1.251 121.755 120.400 0.173 0.000 2.253 273 K HA 0.327 4.647 4.320 -0.000 0.000 0.277 273 K C -0.961 175.475 176.600 -0.272 0.000 1.053 273 K CA -0.329 55.960 56.287 0.003 0.000 0.892 273 K CB 0.830 33.280 32.500 -0.084 0.000 1.102 273 K HN 0.708 nan 8.250 nan 0.000 0.469 274 C N 6.952 125.987 119.300 -0.443 0.000 2.345 274 C HA 0.206 4.666 4.460 -0.000 0.000 0.349 274 C C 1.771 176.390 174.990 -0.620 0.000 1.130 274 C CA -0.586 57.857 59.018 -0.958 0.000 1.574 274 C CB -1.695 25.535 27.740 -0.849 0.000 2.108 274 C HN 1.019 nan 8.230 nan 0.000 0.516 275 I N 4.491 124.677 120.570 -0.641 0.000 2.406 275 I HA 0.192 4.362 4.170 -0.000 0.000 0.249 275 I C 0.997 176.653 176.117 -0.768 0.000 1.122 275 I CA 1.095 61.972 61.300 -0.705 0.000 1.431 275 I CB 0.209 37.733 38.000 -0.793 0.000 1.087 275 I HN 0.751 nan 8.210 nan 0.000 0.424 276 A N 0.098 122.550 122.820 -0.614 0.000 2.488 276 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 276 A C -1.149 176.246 177.584 -0.316 0.000 1.045 276 A CA -0.440 51.334 52.037 -0.438 0.000 0.703 276 A CB 1.330 20.061 19.000 -0.449 0.000 1.271 276 A HN -0.059 nan 8.150 nan 0.000 0.400 277 V N 0.997 120.760 119.914 -0.251 0.000 2.850 277 V HA 0.888 5.008 4.120 -0.000 0.000 0.315 277 V C 0.862 176.896 176.094 -0.098 0.000 1.064 277 V CA 0.163 62.339 62.300 -0.207 0.000 0.979 277 V CB 2.074 33.667 31.823 -0.382 0.000 1.039 277 V HN 1.351 nan 8.190 nan 0.000 0.452 278 G N 1.023 109.810 108.800 -0.023 0.000 2.630 278 G HA2 0.784 4.744 3.960 -0.000 0.000 0.296 278 G HA3 0.784 4.744 3.960 -0.000 0.000 0.296 278 G C -1.144 173.797 174.900 0.068 0.000 1.285 278 G CA -0.226 44.902 45.100 0.047 0.000 0.958 278 G HN 0.543 nan 8.290 nan 0.000 0.479 279 E N -1.361 118.890 120.200 0.085 0.000 2.245 279 E HA 0.301 4.651 4.350 -0.000 0.000 0.199 279 E C 1.249 177.907 176.600 0.096 0.000 0.951 279 E CA 0.059 56.520 56.400 0.101 0.000 0.866 279 E CB 0.948 30.702 29.700 0.091 0.000 2.026 279 E HN 0.443 nan 8.360 nan 0.000 0.436 280 S N -0.757 114.998 115.700 0.091 0.000 2.483 280 S HA 0.049 4.519 4.470 -0.000 0.000 0.221 280 S C 0.557 175.199 174.600 0.071 0.000 1.030 280 S CA 0.644 58.891 58.200 0.079 0.000 0.925 280 S CB -0.065 63.181 63.200 0.077 0.000 0.795 280 S HN 0.298 nan 8.310 nan 0.000 0.511 281 D N 2.100 122.544 120.400 0.074 0.000 2.357 281 D HA 0.480 5.120 4.640 -0.000 0.000 0.284 281 D C 1.327 177.665 176.300 0.063 0.000 1.184 281 D CA 0.250 54.289 54.000 0.065 0.000 0.973 281 D CB -0.907 39.936 40.800 0.072 0.000 0.945 281 D HN 0.389 nan 8.370 nan 0.000 0.279 282 G N -1.081 107.757 108.800 0.064 0.000 2.504 282 G HA2 0.474 4.434 3.960 -0.000 0.000 0.257 282 G HA3 0.474 4.434 3.960 -0.000 0.000 0.257 282 G C -0.263 174.690 174.900 0.088 0.000 1.451 282 G CA -0.377 44.762 45.100 0.064 0.000 1.059 282 G HN 0.313 nan 8.290 nan 0.000 0.550 283 S N -2.011 113.762 115.700 0.120 0.000 2.851 283 S HA 0.727 5.197 4.470 -0.000 0.000 0.317 283 S C -0.765 173.939 174.600 0.172 0.000 1.144 283 S CA -0.466 57.843 58.200 0.182 0.000 0.862 283 S CB 1.519 64.953 63.200 0.391 0.000 1.259 283 S HN 0.463 nan 8.310 nan 0.000 0.564 284 I N 0.357 121.034 120.570 0.179 0.000 3.095 284 I HA 0.550 4.720 4.170 -0.000 0.000 0.310 284 I C -1.660 174.595 176.117 0.230 0.000 1.196 284 I CA -0.514 60.876 61.300 0.149 0.000 0.985 284 I CB 2.462 40.454 38.000 -0.013 0.000 1.250 284 I HN 0.618 nan 8.210 nan 0.000 0.446 285 W N 4.295 125.592 121.300 -0.006 0.000 3.137 285 W HA 0.456 5.116 4.660 0.000 0.000 0.324 285 W C -2.161 174.332 176.519 -0.045 0.000 1.253 285 W CA -0.476 56.830 57.345 -0.065 0.000 1.183 285 W CB 2.225 31.715 29.460 0.049 0.000 1.424 285 W HN 0.527 nan 8.180 nan 0.000 0.566 286 N N 4.038 122.374 118.700 -0.606 0.000 5.160 286 N HA 0.070 4.810 4.740 -0.000 0.000 0.154 286 N C -2.606 172.560 175.510 -0.573 0.000 1.159 286 N CA -0.564 52.272 53.050 -0.357 0.000 1.002 286 N CB 1.129 39.534 38.487 -0.136 0.000 1.603 286 N HN -0.047 nan 8.380 nan 0.000 0.997 287 P HA 0.023 nan 4.420 nan 0.000 0.225 287 P C 0.331 177.511 177.300 -0.200 0.000 1.148 287 P CA 0.911 63.801 63.100 -0.350 0.000 0.779 287 P CB 0.362 32.031 31.700 -0.051 0.000 0.780 288 D N -1.081 119.236 120.400 -0.137 0.000 2.347 288 D HA 0.157 4.797 4.640 -0.000 0.000 0.213 288 D C 1.060 177.303 176.300 -0.095 0.000 0.985 288 D CA 0.899 54.852 54.000 -0.080 0.000 0.879 288 D CB 0.007 40.787 40.800 -0.034 0.000 0.919 288 D HN 0.102 nan 8.370 nan 0.000 0.526 289 G N 0.977 109.684 108.800 -0.156 0.000 3.363 289 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.685 289 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.685 289 G C -0.690 174.139 174.900 -0.119 0.000 1.199 289 G CA -0.902 44.111 45.100 -0.145 0.000 0.946 289 G HN 0.110 nan 8.290 nan 0.000 0.558 290 I N 2.527 122.985 120.570 -0.186 0.000 2.342 290 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 290 I C 0.452 176.428 176.117 -0.236 0.000 1.010 290 I CA -0.632 60.578 61.300 -0.150 0.000 1.308 290 I CB 1.556 39.405 38.000 -0.252 0.000 1.400 290 I HN 0.552 nan 8.210 nan 0.000 0.488 291 D N 8.323 128.623 120.400 -0.166 0.000 2.312 291 D HA 0.151 4.791 4.640 -0.000 0.000 0.252 291 D C -1.863 174.253 176.300 -0.307 0.000 1.150 291 D CA -1.611 52.216 54.000 -0.288 0.000 0.870 291 D CB 2.090 42.822 40.800 -0.114 0.000 1.153 291 D HN 0.206 nan 8.370 nan 0.000 0.457 292 P HA -0.201 nan 4.420 nan 0.000 0.215 292 P C 1.232 178.456 177.300 -0.127 0.000 1.163 292 P CA 1.647 64.619 63.100 -0.213 0.000 0.894 292 P CB 0.243 31.820 31.700 -0.205 0.000 0.791 293 K N 0.366 120.698 120.400 -0.114 0.000 2.001 293 K HA -0.217 4.103 4.320 -0.000 0.000 0.214 293 K C 1.968 178.554 176.600 -0.023 0.000 1.050 293 K CA 1.918 58.171 56.287 -0.055 0.000 0.934 293 K CB -0.760 31.721 32.500 -0.032 0.000 0.718 293 K HN 0.073 nan 8.250 nan 0.000 0.443 294 E N 0.100 120.296 120.200 -0.006 0.000 2.021 294 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 294 E C 2.032 178.625 176.600 -0.012 0.000 1.015 294 E CA 1.580 58.034 56.400 0.090 0.000 0.824 294 E CB -0.372 29.476 29.700 0.247 0.000 0.762 294 E HN 0.225 nan 8.360 nan 0.000 0.454 295 L N 1.626 122.616 121.223 -0.388 0.000 2.129 295 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 295 L C 2.247 179.033 176.870 -0.140 0.000 1.087 295 L CA 1.881 56.276 54.840 -0.741 0.000 0.757 295 L CB -0.338 41.125 42.059 -0.993 0.000 0.896 295 L HN 0.172 nan 8.230 nan 0.000 0.434 296 E N -0.846 119.389 120.200 0.059 0.000 2.017 296 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 296 E C 1.746 178.408 176.600 0.103 0.000 0.997 296 E CA 1.505 58.001 56.400 0.160 0.000 0.804 296 E CB -0.132 29.581 29.700 0.021 0.000 0.757 296 E HN 0.516 nan 8.360 nan 0.000 0.448 297 D N -0.081 120.355 120.400 0.061 0.000 2.190 297 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 297 D C 1.714 178.029 176.300 0.026 0.000 0.992 297 D CA 0.841 54.866 54.000 0.041 0.000 0.854 297 D CB -0.306 40.521 40.800 0.046 0.000 0.936 297 D HN 0.223 nan 8.370 nan 0.000 0.462 298 F N 1.882 121.782 119.950 -0.083 0.000 2.060 298 F HA -0.203 4.324 4.527 -0.000 0.000 0.295 298 F C 2.361 178.019 175.800 -0.236 0.000 1.120 298 F CA 1.460 59.357 58.000 -0.172 0.000 1.205 298 F CB -0.011 39.002 39.000 0.022 0.000 0.986 298 F HN -0.250 nan 8.300 nan 0.000 0.470 299 K N 0.353 120.934 120.400 0.302 0.000 2.281 299 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 299 K C 1.835 178.480 176.600 0.076 0.000 1.046 299 K CA 1.308 57.748 56.287 0.255 0.000 0.938 299 K CB -0.433 32.311 32.500 0.407 0.000 0.737 299 K HN 0.403 nan 8.250 nan 0.000 0.458 300 L N 0.390 121.612 121.223 -0.000 0.000 2.200 300 L HA 0.002 4.342 4.340 -0.000 0.000 0.200 300 L C 2.288 179.096 176.870 -0.103 0.000 1.072 300 L CA 1.534 56.354 54.840 -0.034 0.000 0.787 300 L CB -0.831 41.215 42.059 -0.022 0.000 0.957 300 L HN 0.469 nan 8.230 nan 0.000 0.459 301 Q N 0.332 120.002 119.800 -0.216 0.000 2.297 301 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 301 Q C -0.790 175.056 176.000 -0.257 0.000 0.981 301 Q CA 1.272 56.915 55.803 -0.266 0.000 0.876 301 Q CB 0.004 28.524 28.738 -0.363 0.000 0.921 301 Q HN 0.764 nan 8.270 nan 0.000 0.446 302 H N -4.705 114.276 119.070 -0.150 0.000 3.174 302 H HA 0.429 4.985 4.556 -0.000 0.000 0.307 302 H C 0.307 175.582 175.328 -0.087 0.000 1.116 302 H CA -0.354 55.607 56.048 -0.145 0.000 1.489 302 H CB 0.203 29.835 29.762 -0.216 0.000 2.104 302 H HN 0.153 nan 8.280 nan 0.000 0.414 303 G N 1.958 110.838 108.800 0.133 0.000 2.686 303 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.359 303 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.359 303 G C 0.676 175.692 174.900 0.193 0.000 1.222 303 G CA 1.174 46.358 45.100 0.140 0.000 0.956 303 G HN 1.094 nan 8.290 nan 0.000 0.565 304 S N -0.455 115.384 115.700 0.232 0.000 2.681 304 S HA 0.418 4.888 4.470 -0.000 0.000 0.270 304 S C 1.799 176.666 174.600 0.444 0.000 1.209 304 S CA 0.286 58.645 58.200 0.265 0.000 0.988 304 S CB 0.732 64.048 63.200 0.194 0.000 1.006 304 S HN 1.260 nan 8.310 nan 0.000 0.558 305 I N 0.808 121.544 120.570 0.276 0.000 3.444 305 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 305 I C 0.077 176.219 176.117 0.042 0.000 1.302 305 I CA 0.129 61.479 61.300 0.082 0.000 1.368 305 I CB -0.763 37.035 38.000 -0.338 0.000 1.048 305 I HN 0.233 nan 8.210 nan 0.000 0.487 306 L N 3.662 125.034 121.223 0.248 0.000 2.667 306 L HA 0.217 4.557 4.340 -0.000 0.000 0.278 306 L C 1.484 178.535 176.870 0.302 0.000 1.217 306 L CA 1.097 56.062 54.840 0.207 0.000 0.935 306 L CB -1.180 40.994 42.059 0.192 0.000 1.193 306 L HN 0.658 nan 8.230 nan 0.000 0.493 307 G N 3.262 112.154 108.800 0.154 0.000 2.182 307 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 307 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 307 G C 0.092 175.073 174.900 0.136 0.000 1.042 307 G CA -0.132 45.072 45.100 0.173 0.000 0.775 307 G HN 0.566 nan 8.290 nan 0.000 0.501 308 F N 1.697 121.394 119.950 -0.422 0.000 2.541 308 F HA 0.523 5.050 4.527 -0.000 0.000 0.378 308 F C -1.577 174.081 175.800 -0.236 0.000 1.068 308 F CA -2.554 54.970 58.000 -0.793 0.000 1.199 308 F CB 0.620 39.084 39.000 -0.892 0.000 1.091 308 F HN 0.026 nan 8.300 nan 0.000 0.555 309 P HA 0.074 nan 4.420 nan 0.000 0.268 309 P C -1.008 175.739 177.300 -0.922 0.000 1.205 309 P CA 0.589 63.384 63.100 -0.508 0.000 0.771 309 P CB 0.334 31.848 31.700 -0.311 0.000 0.858 310 K N -0.378 119.732 120.400 -0.483 0.000 3.299 310 K HA -0.049 4.271 4.320 -0.000 0.000 0.284 310 K C -0.427 176.020 176.600 -0.254 0.000 1.235 310 K CA 0.650 56.717 56.287 -0.366 0.000 0.833 310 K CB -2.251 29.998 32.500 -0.419 0.000 1.330 310 K HN 0.590 nan 8.250 nan 0.000 0.510 311 A N 1.440 124.160 122.820 -0.167 0.000 2.497 311 A HA 0.469 4.789 4.320 -0.000 0.000 0.280 311 A C -0.885 176.730 177.584 0.052 0.000 1.065 311 A CA -0.797 51.255 52.037 0.025 0.000 0.781 311 A CB 1.278 20.386 19.000 0.179 0.000 1.289 311 A HN 0.133 nan 8.150 nan 0.000 0.415 312 K N 3.364 123.837 120.400 0.121 0.000 2.349 312 K HA 0.458 4.778 4.320 -0.000 0.000 0.288 312 K C -2.695 174.002 176.600 0.161 0.000 1.058 312 K CA -1.903 54.461 56.287 0.128 0.000 0.953 312 K CB 0.356 32.957 32.500 0.168 0.000 0.997 312 K HN 0.297 nan 8.250 nan 0.000 0.477 313 P HA -0.098 nan 4.420 nan 0.000 0.257 313 P C -1.325 176.042 177.300 0.112 0.000 1.359 313 P CA 0.085 63.246 63.100 0.102 0.000 1.239 313 P CB -0.434 31.296 31.700 0.050 0.000 1.549 314 Y N 3.110 123.449 120.300 0.065 0.000 2.569 314 Y HA 0.152 4.702 4.550 -0.000 0.000 0.332 314 Y C 0.250 176.145 175.900 -0.008 0.000 1.120 314 Y CA -0.019 58.091 58.100 0.017 0.000 1.416 314 Y CB 0.301 38.875 38.460 0.190 0.000 1.210 314 Y HN 0.193 nan 8.280 nan 0.000 0.528 315 E N 4.368 124.228 120.200 -0.567 0.000 2.165 315 E HA 0.719 5.069 4.350 -0.000 0.000 0.266 315 E C -0.363 175.834 176.600 -0.671 0.000 0.889 315 E CA 0.031 56.134 56.400 -0.495 0.000 0.756 315 E CB 1.336 30.898 29.700 -0.230 0.000 1.131 315 E HN 0.985 nan 8.360 nan 0.000 0.411 316 G N 1.440 109.915 108.800 -0.541 0.000 2.361 316 G HA2 0.154 4.114 3.960 -0.000 0.000 0.305 316 G HA3 0.154 4.114 3.960 -0.000 0.000 0.305 316 G C -0.997 173.822 174.900 -0.135 0.000 1.367 316 G CA -0.406 44.489 45.100 -0.342 0.000 0.951 316 G HN 0.645 nan 8.290 nan 0.000 0.615 317 S N 0.747 116.472 115.700 0.042 0.000 2.481 317 S HA 0.370 4.840 4.470 -0.000 0.000 0.276 317 S C 2.011 176.820 174.600 0.348 0.000 1.247 317 S CA -0.058 58.243 58.200 0.168 0.000 1.053 317 S CB 0.711 63.983 63.200 0.120 0.000 0.925 317 S HN 1.614 nan 8.310 nan 0.000 0.491 318 I N 1.191 122.031 120.570 0.449 0.000 2.502 318 I HA -0.166 4.004 4.170 -0.000 0.000 0.258 318 I C 1.342 177.581 176.117 0.204 0.000 1.172 318 I CA 1.233 62.732 61.300 0.331 0.000 1.430 318 I CB -1.675 36.409 38.000 0.141 0.000 1.086 318 I HN 0.506 nan 8.210 nan 0.000 0.440 319 L N 1.248 122.586 121.223 0.192 0.000 2.131 319 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 319 L C 2.533 179.504 176.870 0.168 0.000 1.092 319 L CA 1.651 56.585 54.840 0.156 0.000 0.759 319 L CB -1.244 40.906 42.059 0.151 0.000 0.903 319 L HN 0.196 nan 8.230 nan 0.000 0.435 320 E N -0.218 120.100 120.200 0.197 0.000 2.285 320 E HA 0.138 4.488 4.350 -0.000 0.000 0.194 320 E C 1.063 177.790 176.600 0.212 0.000 0.997 320 E CA 0.490 57.002 56.400 0.185 0.000 0.845 320 E CB -0.194 29.604 29.700 0.164 0.000 0.782 320 E HN 0.403 nan 8.360 nan 0.000 0.491 321 A N 1.142 124.122 122.820 0.266 0.000 2.586 321 A HA -0.075 4.245 4.320 -0.000 0.000 0.231 321 A C 0.017 177.726 177.584 0.208 0.000 1.055 321 A CA 0.248 52.453 52.037 0.279 0.000 0.756 321 A CB 0.031 19.130 19.000 0.165 0.000 0.988 321 A HN 0.082 nan 8.150 nan 0.000 0.509 322 D N 0.189 120.745 120.400 0.261 0.000 2.313 322 D HA 0.512 5.152 4.640 -0.000 0.000 0.239 322 D C -0.261 176.094 176.300 0.092 0.000 1.142 322 D CA 0.334 54.437 54.000 0.173 0.000 0.847 322 D CB 0.345 41.259 40.800 0.191 0.000 1.082 322 D HN 0.849 nan 8.370 nan 0.000 0.480 323 C N 1.895 121.222 119.300 0.046 0.000 3.306 323 C HA 0.458 4.918 4.460 -0.000 0.000 0.335 323 C C 0.722 175.724 174.990 0.019 0.000 1.382 323 C CA -0.759 58.256 59.018 -0.005 0.000 1.254 323 C CB 1.151 28.868 27.740 -0.038 0.000 1.555 323 C HN 0.503 nan 8.230 nan 0.000 0.463 324 D N 0.929 121.340 120.400 0.017 0.000 2.149 324 D HA 0.087 4.727 4.640 -0.000 0.000 0.206 324 D C 0.800 177.116 176.300 0.025 0.000 0.967 324 D CA 1.644 55.659 54.000 0.024 0.000 0.848 324 D CB 0.133 40.947 40.800 0.023 0.000 0.998 324 D HN 0.795 nan 8.370 nan 0.000 0.474 325 I N -0.380 120.221 120.570 0.052 0.000 2.436 325 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 325 I C -0.896 175.270 176.117 0.082 0.000 1.010 325 I CA -0.934 60.392 61.300 0.045 0.000 1.098 325 I CB 2.698 40.719 38.000 0.036 0.000 1.266 325 I HN -0.175 nan 8.210 nan 0.000 0.434 326 L N 8.824 130.066 121.223 0.031 0.000 2.298 326 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 326 L C -0.699 176.191 176.870 0.034 0.000 1.013 326 L CA -0.547 54.320 54.840 0.045 0.000 0.824 326 L CB 1.685 43.755 42.059 0.018 0.000 1.221 326 L HN 0.786 nan 8.230 nan 0.000 0.418 327 I N 3.662 124.281 120.570 0.081 0.000 2.371 327 I HA 0.443 4.613 4.170 -0.000 0.000 0.282 327 I C -2.518 173.643 176.117 0.074 0.000 1.031 327 I CA -2.258 59.079 61.300 0.062 0.000 1.180 327 I CB 1.326 39.367 38.000 0.069 0.000 1.336 327 I HN 0.392 nan 8.210 nan 0.000 0.467 328 P HA 0.186 nan 4.420 nan 0.000 0.268 328 P C 0.187 177.529 177.300 0.069 0.000 1.541 328 P CA 0.035 63.176 63.100 0.070 0.000 1.093 328 P CB 0.835 32.575 31.700 0.066 0.000 1.551 329 A N 2.701 125.570 122.820 0.082 0.000 3.282 329 A HA 0.675 4.995 4.320 -0.000 0.000 0.287 329 A C 0.466 178.099 177.584 0.081 0.000 1.366 329 A CA -0.095 51.987 52.037 0.076 0.000 1.069 329 A CB -0.448 18.603 19.000 0.085 0.000 1.109 329 A HN 0.462 nan 8.150 nan 0.000 0.638 330 A N -1.077 121.792 122.820 0.081 0.000 2.483 330 A HA 0.707 5.027 4.320 -0.000 0.000 0.306 330 A C 0.146 177.779 177.584 0.083 0.000 1.137 330 A CA -0.200 51.886 52.037 0.083 0.000 0.626 330 A CB -0.526 18.529 19.000 0.091 0.000 1.352 330 A HN 0.874 nan 8.150 nan 0.000 0.508 331 S N 0.719 116.468 115.700 0.082 0.000 3.658 331 S HA -0.095 4.375 4.470 -0.000 0.000 0.437 331 S C 0.450 175.101 174.600 0.086 0.000 1.120 331 S CA 1.378 59.626 58.200 0.081 0.000 0.854 331 S CB -0.230 63.015 63.200 0.075 0.000 0.724 331 S HN 0.837 nan 8.310 nan 0.000 0.438 332 E N 2.841 123.093 120.200 0.087 0.000 2.459 332 E HA -0.051 4.299 4.350 -0.000 0.000 0.264 332 E C 0.312 176.964 176.600 0.087 0.000 1.055 332 E CA -0.015 56.442 56.400 0.095 0.000 0.957 332 E CB 0.202 29.957 29.700 0.092 0.000 0.952 332 E HN 0.572 nan 8.360 nan 0.000 0.448 333 K N 2.266 122.725 120.400 0.099 0.000 4.971 333 K HA -0.325 3.995 4.320 -0.000 0.000 0.296 333 K C 0.090 176.743 176.600 0.088 0.000 0.724 333 K CA 0.911 57.256 56.287 0.096 0.000 0.844 333 K CB -0.512 32.035 32.500 0.079 0.000 1.993 333 K HN 0.534 nan 8.250 nan 0.000 0.384 334 Q N 1.672 121.533 119.800 0.102 0.000 2.304 334 Q HA 0.267 4.607 4.340 -0.000 0.000 0.204 334 Q C 0.238 176.307 176.000 0.116 0.000 0.936 334 Q CA 0.649 56.512 55.803 0.099 0.000 0.878 334 Q CB 0.500 29.300 28.738 0.102 0.000 0.983 334 Q HN 0.713 nan 8.270 nan 0.000 0.516 335 L N 2.051 123.365 121.223 0.152 0.000 2.283 335 L HA 0.321 4.661 4.340 -0.000 0.000 0.287 335 L C -0.142 176.815 176.870 0.145 0.000 1.073 335 L CA -0.460 54.504 54.840 0.206 0.000 0.822 335 L CB 0.658 42.932 42.059 0.358 0.000 1.186 335 L HN 0.150 nan 8.230 nan 0.000 0.436 336 T N -1.768 112.831 114.554 0.075 0.000 2.926 336 T HA 0.249 4.599 4.350 -0.000 0.000 0.289 336 T C 0.815 175.485 174.700 -0.050 0.000 1.054 336 T CA -0.981 61.130 62.100 0.017 0.000 1.015 336 T CB 2.000 70.880 68.868 0.020 0.000 1.167 336 T HN 0.464 nan 8.240 nan 0.000 0.526 337 K N 0.208 120.569 120.400 -0.065 0.000 2.218 337 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 337 K C 2.165 178.723 176.600 -0.070 0.000 1.046 337 K CA 1.611 57.842 56.287 -0.094 0.000 0.933 337 K CB -0.420 32.041 32.500 -0.065 0.000 0.728 337 K HN 0.550 nan 8.250 nan 0.000 0.454 338 S N 1.275 116.954 115.700 -0.036 0.000 2.349 338 S HA -0.184 4.286 4.470 -0.000 0.000 0.216 338 S C 1.509 176.102 174.600 -0.012 0.000 1.033 338 S CA 1.840 60.030 58.200 -0.018 0.000 1.021 338 S CB -0.453 62.746 63.200 -0.001 0.000 0.968 338 S HN 0.728 nan 8.310 nan 0.000 0.426 339 N N 0.609 119.314 118.700 0.008 0.000 2.422 339 N HA 0.211 4.951 4.740 -0.000 0.000 0.181 339 N C 1.828 177.360 175.510 0.036 0.000 1.080 339 N CA 0.654 53.725 53.050 0.035 0.000 0.893 339 N CB -0.180 38.349 38.487 0.069 0.000 0.973 339 N HN 0.408 nan 8.380 nan 0.000 0.456 340 A N 2.707 125.497 122.820 -0.049 0.000 1.884 340 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 340 A C -0.154 177.361 177.584 -0.116 0.000 1.197 340 A CA 1.556 53.459 52.037 -0.223 0.000 0.637 340 A CB -1.626 17.012 19.000 -0.603 0.000 0.827 340 A HN 0.304 nan 8.150 nan 0.000 0.450 341 P HA -0.052 nan 4.420 nan 0.000 0.234 341 P C 1.224 178.547 177.300 0.039 0.000 1.167 341 P CA 1.054 64.139 63.100 -0.026 0.000 0.763 341 P CB 0.016 31.694 31.700 -0.038 0.000 0.835 342 R N 0.086 120.622 120.500 0.061 0.000 2.397 342 R HA 0.128 4.468 4.340 -0.000 0.000 0.241 342 R C 0.182 176.553 176.300 0.119 0.000 0.914 342 R CA -0.041 56.106 56.100 0.078 0.000 1.071 342 R CB 0.269 30.605 30.300 0.060 0.000 1.116 342 R HN 0.035 nan 8.270 nan 0.000 0.524 343 V N -0.035 119.983 119.914 0.173 0.000 2.811 343 V HA 0.212 4.331 4.120 -0.000 0.000 0.302 343 V C 0.442 176.633 176.094 0.161 0.000 1.063 343 V CA -0.371 62.050 62.300 0.201 0.000 1.088 343 V CB 1.583 33.596 31.823 0.316 0.000 0.982 343 V HN 0.035 nan 8.190 nan 0.000 0.485 344 K N 2.525 123.003 120.400 0.131 0.000 2.348 344 K HA 0.439 4.759 4.320 -0.000 0.000 0.194 344 K C 0.881 177.530 176.600 0.082 0.000 1.052 344 K CA 0.883 57.235 56.287 0.109 0.000 1.004 344 K CB 0.126 32.695 32.500 0.115 0.000 0.873 344 K HN 0.949 nan 8.250 nan 0.000 0.523 345 A N 2.025 124.882 122.820 0.062 0.000 2.425 345 A HA 0.182 4.502 4.320 -0.000 0.000 0.249 345 A C 0.855 178.437 177.584 -0.003 0.000 1.084 345 A CA -0.053 51.997 52.037 0.023 0.000 0.781 345 A CB 0.460 19.460 19.000 0.000 0.000 1.019 345 A HN -0.074 nan 8.150 nan 0.000 0.490 346 K N 0.863 121.263 120.400 -0.001 0.000 2.393 346 K HA 0.291 4.611 4.320 -0.000 0.000 0.193 346 K C -0.275 176.299 176.600 -0.043 0.000 1.026 346 K CA 0.772 57.056 56.287 -0.004 0.000 1.064 346 K CB 0.006 32.519 32.500 0.021 0.000 0.833 346 K HN 0.698 nan 8.250 nan 0.000 0.521 347 I N 1.186 121.714 120.570 -0.069 0.000 2.534 347 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 347 I C -0.795 175.236 176.117 -0.144 0.000 1.077 347 I CA -0.601 60.636 61.300 -0.104 0.000 1.051 347 I CB 2.225 40.186 38.000 -0.065 0.000 1.234 347 I HN -0.233 nan 8.210 nan 0.000 0.425 348 I N 5.913 126.356 120.570 -0.212 0.000 2.405 348 I HA 0.404 4.574 4.170 -0.000 0.000 0.280 348 I C 0.245 176.263 176.117 -0.165 0.000 1.027 348 I CA -0.390 60.779 61.300 -0.218 0.000 1.161 348 I CB 1.505 39.275 38.000 -0.384 0.000 1.300 348 I HN 0.590 nan 8.210 nan 0.000 0.463 349 A N 6.164 128.914 122.820 -0.115 0.000 2.391 349 A HA 0.337 4.657 4.320 -0.000 0.000 0.316 349 A C 0.234 177.775 177.584 -0.072 0.000 1.381 349 A CA -0.466 51.506 52.037 -0.108 0.000 0.998 349 A CB -0.142 18.797 19.000 -0.102 0.000 1.147 349 A HN 0.692 nan 8.150 nan 0.000 0.545 350 E N 2.564 122.722 120.200 -0.070 0.000 1.881 350 E HA 0.147 4.497 4.350 -0.000 0.000 0.264 350 E C 1.299 177.882 176.600 -0.029 0.000 1.243 350 E CA 0.175 56.557 56.400 -0.031 0.000 0.965 350 E CB 0.586 30.277 29.700 -0.015 0.000 1.055 350 E HN 0.801 nan 8.360 nan 0.000 0.412 351 G N 2.901 111.695 108.800 -0.010 0.000 2.430 351 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 351 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 351 G C 0.727 175.635 174.900 0.013 0.000 1.146 351 G CA 0.394 45.491 45.100 -0.006 0.000 0.793 351 G HN 0.534 nan 8.290 nan 0.000 0.537 352 A N -0.044 122.796 122.820 0.033 0.000 2.271 352 A HA 0.535 4.855 4.320 -0.000 0.000 0.288 352 A C 0.012 177.631 177.584 0.058 0.000 1.094 352 A CA -0.584 51.483 52.037 0.051 0.000 0.828 352 A CB 0.381 19.422 19.000 0.068 0.000 1.091 352 A HN 0.166 nan 8.150 nan 0.000 0.493 353 N N 0.320 119.065 118.700 0.075 0.000 2.430 353 N HA 0.367 5.107 4.740 -0.000 0.000 0.265 353 N C 0.683 176.274 175.510 0.134 0.000 1.100 353 N CA 1.428 54.537 53.050 0.098 0.000 0.961 353 N CB 0.902 39.452 38.487 0.104 0.000 1.075 353 N HN 1.261 nan 8.380 nan 0.000 0.478 354 G N 4.365 113.258 108.800 0.155 0.000 2.351 354 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.297 354 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.297 354 G C -1.659 173.336 174.900 0.157 0.000 1.054 354 G CA -0.345 44.870 45.100 0.193 0.000 1.123 354 G HN 0.551 nan 8.290 nan 0.000 0.512 355 P HA 0.107 nan 4.420 nan 0.000 0.257 355 P C 0.642 178.027 177.300 0.141 0.000 1.241 355 P CA 1.305 64.477 63.100 0.120 0.000 0.816 355 P CB 0.533 32.290 31.700 0.096 0.000 1.150 356 T N -2.043 112.611 114.554 0.167 0.000 2.848 356 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 356 T C 0.104 174.928 174.700 0.208 0.000 0.995 356 T CA -0.458 61.766 62.100 0.206 0.000 0.970 356 T CB 1.402 70.436 68.868 0.277 0.000 0.976 356 T HN -0.040 nan 8.240 nan 0.000 0.441 357 T N 1.545 116.198 114.554 0.165 0.000 2.860 357 T HA 0.323 4.673 4.350 -0.000 0.000 0.299 357 T C -1.683 173.107 174.700 0.149 0.000 1.045 357 T CA -1.329 60.850 62.100 0.132 0.000 1.071 357 T CB 0.284 69.191 68.868 0.064 0.000 0.985 357 T HN 0.333 nan 8.240 nan 0.000 0.537 358 P HA -0.078 nan 4.420 nan 0.000 0.218 358 P C 1.605 178.948 177.300 0.072 0.000 1.148 358 P CA 0.723 63.911 63.100 0.146 0.000 0.822 358 P CB 0.131 31.868 31.700 0.061 0.000 0.784 359 E N -0.436 119.779 120.200 0.025 0.000 2.028 359 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 359 E C 2.138 178.701 176.600 -0.061 0.000 0.984 359 E CA 1.388 57.778 56.400 -0.018 0.000 0.800 359 E CB -1.007 28.673 29.700 -0.034 0.000 0.758 359 E HN 0.045 nan 8.360 nan 0.000 0.448 360 A N 1.802 124.574 122.820 -0.081 0.000 1.948 360 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 360 A C 1.832 179.283 177.584 -0.223 0.000 1.177 360 A CA 2.033 53.914 52.037 -0.260 0.000 0.636 360 A CB -0.547 18.371 19.000 -0.137 0.000 0.815 360 A HN 0.151 nan 8.150 nan 0.000 0.449 361 D N -0.150 120.294 120.400 0.074 0.000 2.092 361 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 361 D C 1.929 178.292 176.300 0.106 0.000 0.994 361 D CA 1.669 55.787 54.000 0.197 0.000 0.828 361 D CB -0.338 40.562 40.800 0.166 0.000 0.963 361 D HN 0.526 nan 8.370 nan 0.000 0.450 362 K N -0.004 120.414 120.400 0.029 0.000 2.044 362 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 362 K C 2.176 178.765 176.600 -0.017 0.000 1.049 362 K CA 0.826 57.119 56.287 0.010 0.000 0.927 362 K CB -0.176 32.319 32.500 -0.009 0.000 0.713 362 K HN 0.054 nan 8.250 nan 0.000 0.443 363 I N 0.375 120.879 120.570 -0.111 0.000 2.127 363 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 363 I C 2.003 178.072 176.117 -0.080 0.000 1.075 363 I CA 1.541 62.743 61.300 -0.163 0.000 1.334 363 I CB -0.485 37.314 38.000 -0.334 0.000 1.040 363 I HN 0.014 nan 8.210 nan 0.000 0.405 364 F N 0.005 119.969 119.950 0.023 0.000 2.095 364 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 364 F C 2.441 178.252 175.800 0.020 0.000 1.104 364 F CA 1.491 59.505 58.000 0.023 0.000 1.232 364 F CB -1.335 37.678 39.000 0.022 0.000 0.987 364 F HN 0.041 nan 8.300 nan 0.000 0.475 365 L N 0.139 121.491 121.223 0.215 0.000 1.990 365 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 365 L C 2.260 179.182 176.870 0.086 0.000 1.072 365 L CA 1.889 56.803 54.840 0.124 0.000 0.755 365 L CB -0.537 41.574 42.059 0.087 0.000 0.889 365 L HN 0.158 nan 8.230 nan 0.000 0.432 366 E N 0.087 120.325 120.200 0.063 0.000 2.085 366 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 366 E C 1.598 178.229 176.600 0.052 0.000 0.994 366 E CA 1.634 58.059 56.400 0.041 0.000 0.801 366 E CB -0.106 29.604 29.700 0.017 0.000 0.743 366 E HN 0.622 nan 8.360 nan 0.000 0.453 367 R N 0.589 121.136 120.500 0.077 0.000 2.568 367 R HA 0.186 4.526 4.340 -0.000 0.000 0.288 367 R C -0.203 176.157 176.300 0.100 0.000 1.077 367 R CA -0.066 56.084 56.100 0.085 0.000 1.102 367 R CB -0.442 29.910 30.300 0.087 0.000 1.278 367 R HN 0.005 nan 8.270 nan 0.000 0.560 368 N N 1.153 119.908 118.700 0.091 0.000 2.716 368 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 368 N C -0.698 174.859 175.510 0.078 0.000 1.033 368 N CA 0.770 53.866 53.050 0.077 0.000 0.727 368 N CB -0.399 38.119 38.487 0.052 0.000 0.950 368 N HN 0.393 nan 8.380 nan 0.000 0.541 369 I N 1.126 121.762 120.570 0.110 0.000 2.342 369 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 369 I C 0.919 177.026 176.117 -0.016 0.000 1.010 369 I CA -0.106 61.217 61.300 0.038 0.000 1.308 369 I CB 1.242 39.271 38.000 0.049 0.000 1.400 369 I HN 0.124 nan 8.210 nan 0.000 0.488 370 M N 7.530 127.100 119.600 -0.049 0.000 2.105 370 M HA 0.324 4.804 4.480 -0.000 0.000 0.350 370 M C -1.231 174.972 176.300 -0.162 0.000 1.308 370 M CA -0.371 54.892 55.300 -0.062 0.000 1.108 370 M CB 0.683 33.274 32.600 -0.015 0.000 1.622 370 M HN 0.274 nan 8.290 nan 0.000 0.468 371 V N 7.518 127.333 119.914 -0.165 0.000 2.347 371 V HA 0.343 4.463 4.120 -0.000 0.000 0.280 371 V C 0.072 176.042 176.094 -0.206 0.000 1.021 371 V CA -0.582 61.599 62.300 -0.199 0.000 0.847 371 V CB 1.056 32.787 31.823 -0.153 0.000 0.990 371 V HN 0.759 nan 8.190 nan 0.000 0.444 372 I N 7.580 128.004 120.570 -0.243 0.000 2.363 372 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 372 I C -2.144 173.890 176.117 -0.137 0.000 1.075 372 I CA -1.810 59.327 61.300 -0.273 0.000 1.333 372 I CB 0.943 38.767 38.000 -0.294 0.000 1.415 372 I HN 0.388 nan 8.210 nan 0.000 0.502 373 P HA -0.081 nan 4.420 nan 0.000 0.263 373 P C 0.136 177.417 177.300 -0.032 0.000 1.175 373 P CA 0.048 63.119 63.100 -0.048 0.000 0.761 373 P CB 0.432 32.107 31.700 -0.041 0.000 0.794 374 D N 3.274 123.661 120.400 -0.021 0.000 2.123 374 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 374 D C 1.660 177.940 176.300 -0.033 0.000 0.992 374 D CA 1.178 55.171 54.000 -0.013 0.000 0.833 374 D CB -1.083 39.744 40.800 0.044 0.000 0.954 374 D HN 0.175 nan 8.370 nan 0.000 0.455 375 L N -0.811 120.379 121.223 -0.055 0.000 2.051 375 L HA -0.198 4.142 4.340 -0.000 0.000 0.214 375 L C 2.428 179.275 176.870 -0.038 0.000 1.076 375 L CA 1.768 56.540 54.840 -0.112 0.000 0.758 375 L CB -0.769 41.083 42.059 -0.345 0.000 0.890 375 L HN 0.297 nan 8.230 nan 0.000 0.433 376 Y N -2.437 117.786 120.300 -0.129 0.000 2.314 376 Y HA -0.054 4.496 4.550 -0.000 0.000 0.294 376 Y C 2.291 178.149 175.900 -0.070 0.000 1.139 376 Y CA 0.851 58.895 58.100 -0.094 0.000 1.162 376 Y CB -0.137 38.274 38.460 -0.081 0.000 1.121 376 Y HN 0.085 nan 8.280 nan 0.000 0.529 377 L N 2.130 123.108 121.223 -0.409 0.000 2.081 377 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 377 L C 1.456 178.135 176.870 -0.319 0.000 1.080 377 L CA 2.594 57.147 54.840 -0.480 0.000 0.754 377 L CB -0.875 41.034 42.059 -0.250 0.000 0.893 377 L HN 0.657 nan 8.230 nan 0.000 0.433 378 N N -1.811 116.777 118.700 -0.187 0.000 2.251 378 N HA 0.151 4.891 4.740 -0.000 0.000 0.217 378 N C 1.147 176.595 175.510 -0.104 0.000 1.124 378 N CA 0.534 53.512 53.050 -0.120 0.000 0.843 378 N CB 0.165 38.618 38.487 -0.057 0.000 1.024 378 N HN 0.184 nan 8.380 nan 0.000 0.501 379 A N 0.307 123.045 122.820 -0.136 0.000 2.255 379 A HA 0.205 4.525 4.320 -0.000 0.000 0.206 379 A C 2.027 179.551 177.584 -0.100 0.000 1.193 379 A CA 0.481 52.461 52.037 -0.096 0.000 0.794 379 A CB -0.670 18.283 19.000 -0.078 0.000 0.794 379 A HN 0.506 nan 8.150 nan 0.000 0.481 380 G N -0.106 108.628 108.800 -0.110 0.000 2.422 380 G HA2 0.040 4.000 3.960 -0.000 0.000 0.218 380 G HA3 0.040 4.000 3.960 -0.000 0.000 0.218 380 G C 1.398 176.252 174.900 -0.077 0.000 1.140 380 G CA 1.029 46.075 45.100 -0.090 0.000 0.775 380 G HN 0.581 nan 8.290 nan 0.000 0.545 381 G N 0.655 109.419 108.800 -0.059 0.000 2.402 381 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 381 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 381 G C 1.783 176.654 174.900 -0.048 0.000 1.162 381 G CA 1.273 46.348 45.100 -0.042 0.000 0.777 381 G HN 0.308 nan 8.290 nan 0.000 0.539 382 V N 1.254 121.140 119.914 -0.047 0.000 2.295 382 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 382 V C 3.087 179.142 176.094 -0.065 0.000 1.049 382 V CA 2.351 64.636 62.300 -0.025 0.000 1.024 382 V CB -1.357 30.451 31.823 -0.025 0.000 0.648 382 V HN 0.371 nan 8.190 nan 0.000 0.447 383 T N 0.542 115.007 114.554 -0.149 0.000 2.607 383 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 383 T C 1.945 176.252 174.700 -0.656 0.000 1.049 383 T CA 1.980 63.881 62.100 -0.331 0.000 1.162 383 T CB -0.477 68.231 68.868 -0.268 0.000 0.863 383 T HN 0.298 nan 8.240 nan 0.000 0.424 384 V N 2.187 121.856 119.914 -0.409 0.000 2.594 384 V HA -0.171 3.949 4.120 -0.000 0.000 0.253 384 V C 2.822 178.867 176.094 -0.082 0.000 1.069 384 V CA 1.875 64.002 62.300 -0.288 0.000 1.082 384 V CB -0.968 30.837 31.823 -0.030 0.000 0.680 384 V HN 0.701 nan 8.190 nan 0.000 0.469 385 S N -0.506 115.188 115.700 -0.011 0.000 2.383 385 S HA -0.288 4.182 4.470 -0.000 0.000 0.227 385 S C 2.003 176.780 174.600 0.295 0.000 1.026 385 S CA 1.583 59.856 58.200 0.122 0.000 0.981 385 S CB -0.891 62.364 63.200 0.093 0.000 0.818 385 S HN 0.706 nan 8.310 nan 0.000 0.472 386 Y N 1.479 121.847 120.300 0.113 0.000 2.207 386 Y HA -0.166 4.384 4.550 -0.000 0.000 0.287 386 Y C 1.855 178.035 175.900 0.467 0.000 1.156 386 Y CA 1.644 59.910 58.100 0.276 0.000 1.182 386 Y CB -0.364 38.062 38.460 -0.057 0.000 0.979 386 Y HN 0.298 nan 8.280 nan 0.000 0.521 387 F N 0.438 120.470 119.950 0.138 0.000 2.234 387 F HA -0.170 4.357 4.527 0.000 0.000 0.299 387 F C 2.514 178.417 175.800 0.171 0.000 1.087 387 F CA 0.896 58.921 58.000 0.042 0.000 1.340 387 F CB -0.285 38.709 39.000 -0.009 0.000 1.031 387 F HN 0.192 nan 8.300 nan 0.000 0.500 388 E N 0.425 120.838 120.200 0.355 0.000 2.017 388 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 388 E C 2.080 178.827 176.600 0.245 0.000 0.997 388 E CA 1.730 58.278 56.400 0.247 0.000 0.804 388 E CB -0.504 29.305 29.700 0.183 0.000 0.757 388 E HN 0.411 nan 8.360 nan 0.000 0.448 389 W N 1.539 122.921 121.300 0.136 0.000 2.304 389 W HA -0.265 4.395 4.660 -0.000 0.000 0.315 389 W C 1.896 178.466 176.519 0.086 0.000 1.233 389 W CA 2.141 59.562 57.345 0.127 0.000 1.261 389 W CB -0.519 29.105 29.460 0.273 0.000 1.150 389 W HN 0.135 nan 8.180 nan 0.000 0.494 390 L N 0.454 121.786 121.223 0.181 0.000 1.994 390 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 390 L C 2.660 179.418 176.870 -0.186 0.000 1.071 390 L CA 2.115 56.897 54.840 -0.096 0.000 0.745 390 L CB -1.315 40.752 42.059 0.013 0.000 0.892 390 L HN -0.042 nan 8.230 nan 0.000 0.431 391 K N 0.338 120.697 120.400 -0.069 0.000 2.089 391 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 391 K C 1.891 178.324 176.600 -0.277 0.000 1.048 391 K CA 1.972 58.128 56.287 -0.218 0.000 0.926 391 K CB -0.056 32.404 32.500 -0.066 0.000 0.714 391 K HN 0.310 nan 8.250 nan 0.000 0.448 392 N N 0.801 119.359 118.700 -0.237 0.000 2.166 392 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 392 N C 1.856 177.012 175.510 -0.589 0.000 1.019 392 N CA 1.221 54.081 53.050 -0.316 0.000 0.856 392 N CB -0.231 38.149 38.487 -0.178 0.000 0.993 392 N HN 0.257 nan 8.380 nan 0.000 0.426 393 L N 0.876 121.748 121.223 -0.584 0.000 2.027 393 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 393 L C 1.686 178.210 176.870 -0.578 0.000 1.074 393 L CA 0.871 55.349 54.840 -0.603 0.000 0.745 393 L CB -0.512 41.204 42.059 -0.572 0.000 0.898 393 L HN 0.104 nan 8.230 nan 0.000 0.433 394 N N -0.752 117.687 118.700 -0.434 0.000 2.205 394 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 394 N C 0.368 175.776 175.510 -0.169 0.000 1.015 394 N CA 0.914 53.796 53.050 -0.280 0.000 0.862 394 N CB -0.329 37.958 38.487 -0.334 0.000 0.986 394 N HN 0.352 nan 8.380 nan 0.000 0.429 395 H N -2.180 116.785 119.070 -0.176 0.000 2.941 395 H HA -0.100 4.456 4.556 -0.000 0.000 0.279 395 H C -0.687 174.553 175.328 -0.147 0.000 1.247 395 H CA 0.859 56.824 56.048 -0.139 0.000 1.129 395 H CB -2.081 27.614 29.762 -0.111 0.000 1.313 395 H HN 0.040 nan 8.280 nan 0.000 0.384 396 V N -1.640 118.186 119.914 -0.147 0.000 3.167 396 V HA 0.434 4.554 4.120 -0.000 0.000 0.293 396 V C 0.316 176.257 176.094 -0.255 0.000 1.379 396 V CA -0.642 61.562 62.300 -0.160 0.000 1.019 396 V CB 2.154 33.878 31.823 -0.165 0.000 1.115 396 V HN 0.307 nan 8.190 nan 0.000 0.442 397 S N 0.559 116.155 115.700 -0.172 0.000 2.584 397 S HA 0.679 5.149 4.470 -0.000 0.000 0.273 397 S C -0.554 173.919 174.600 -0.212 0.000 1.311 397 S CA -0.521 57.596 58.200 -0.140 0.000 1.034 397 S CB 0.286 63.499 63.200 0.021 0.000 0.939 397 S HN 0.569 nan 8.310 nan 0.000 0.513 398 Y N 1.241 121.493 120.300 -0.079 0.000 2.702 398 Y HA 0.334 4.884 4.550 -0.000 0.000 0.336 398 Y C 1.920 177.653 175.900 -0.277 0.000 1.235 398 Y CA 1.358 59.365 58.100 -0.155 0.000 1.492 398 Y CB -0.029 38.358 38.460 -0.121 0.000 1.308 398 Y HN 1.147 nan 8.280 nan 0.000 0.589 399 G N 1.929 110.510 108.800 -0.365 0.000 2.189 399 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 399 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 399 G C 1.612 175.938 174.900 -0.956 0.000 0.975 399 G CA 0.534 44.931 45.100 -1.172 0.000 0.644 399 G HN 0.631 nan 8.290 nan 0.000 0.537 400 R N -0.037 120.233 120.500 -0.382 0.000 2.105 400 R HA 0.082 4.422 4.340 -0.000 0.000 0.239 400 R C 2.249 178.460 176.300 -0.149 0.000 1.135 400 R CA 1.852 57.848 56.100 -0.174 0.000 0.967 400 R CB -0.312 29.925 30.300 -0.105 0.000 0.861 400 R HN 0.566 nan 8.270 nan 0.000 0.442 401 L N -0.510 120.599 121.223 -0.190 0.000 2.640 401 L HA 0.049 4.389 4.340 -0.000 0.000 0.230 401 L C 1.750 178.555 176.870 -0.109 0.000 1.123 401 L CA 0.701 55.466 54.840 -0.124 0.000 0.900 401 L CB 0.575 42.559 42.059 -0.125 0.000 1.146 401 L HN 0.219 nan 8.230 nan 0.000 0.484 402 T N -5.588 108.861 114.554 -0.176 0.000 2.978 402 T HA 0.105 4.455 4.350 -0.000 0.000 0.248 402 T C 1.695 176.456 174.700 0.102 0.000 1.018 402 T CA -0.029 62.035 62.100 -0.059 0.000 1.026 402 T CB -0.452 68.348 68.868 -0.113 0.000 1.032 402 T HN 0.038 nan 8.240 nan 0.000 0.485 403 F N 2.308 122.306 119.950 0.079 0.000 2.063 403 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 403 F C 2.722 178.572 175.800 0.084 0.000 1.105 403 F CA 1.434 59.479 58.000 0.075 0.000 1.215 403 F CB -0.211 38.816 39.000 0.044 0.000 0.972 403 F HN 0.167 nan 8.300 nan 0.000 0.483 404 K N 0.115 120.676 120.400 0.268 0.000 2.025 404 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 404 K C 1.890 178.595 176.600 0.176 0.000 1.049 404 K CA 1.456 57.844 56.287 0.167 0.000 0.933 404 K CB -1.137 31.433 32.500 0.118 0.000 0.714 404 K HN 0.299 nan 8.250 nan 0.000 0.438 405 Y N 1.580 121.925 120.300 0.075 0.000 2.151 405 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 405 Y C 2.215 178.176 175.900 0.102 0.000 1.166 405 Y CA 2.467 60.608 58.100 0.068 0.000 1.163 405 Y CB -0.178 38.305 38.460 0.040 0.000 0.974 405 Y HN 0.361 nan 8.280 nan 0.000 0.511 406 E N 0.039 120.399 120.200 0.267 0.000 2.031 406 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 406 E C 2.533 179.229 176.600 0.161 0.000 0.994 406 E CA 1.072 57.599 56.400 0.211 0.000 0.800 406 E CB -0.327 29.537 29.700 0.272 0.000 0.752 406 E HN 0.423 nan 8.360 nan 0.000 0.447 407 R N 0.548 121.147 120.500 0.166 0.000 2.119 407 R HA -0.210 4.130 4.340 -0.000 0.000 0.246 407 R C 1.585 178.004 176.300 0.198 0.000 1.146 407 R CA 2.210 58.414 56.100 0.174 0.000 0.962 407 R CB -0.283 30.060 30.300 0.071 0.000 0.863 407 R HN 0.185 nan 8.270 nan 0.000 0.442 408 D N -0.217 120.217 120.400 0.056 0.000 2.084 408 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 408 D C 2.021 178.395 176.300 0.124 0.000 0.990 408 D CA 1.597 55.611 54.000 0.023 0.000 0.826 408 D CB -0.386 40.386 40.800 -0.047 0.000 0.971 408 D HN 0.129 nan 8.370 nan 0.000 0.453 409 S N 0.211 115.928 115.700 0.029 0.000 2.368 409 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 409 S C 1.677 176.372 174.600 0.158 0.000 1.030 409 S CA 0.978 59.221 58.200 0.072 0.000 0.999 409 S CB -0.421 62.738 63.200 -0.069 0.000 0.844 409 S HN 0.322 nan 8.310 nan 0.000 0.459 410 N N -0.085 118.719 118.700 0.173 0.000 2.036 410 N HA -0.170 4.570 4.740 -0.000 0.000 0.195 410 N C 1.518 177.086 175.510 0.096 0.000 1.037 410 N CA 1.714 54.865 53.050 0.170 0.000 0.855 410 N CB -0.335 38.279 38.487 0.212 0.000 1.033 410 N HN 0.425 nan 8.380 nan 0.000 0.423 411 Y N 0.514 120.811 120.300 -0.006 0.000 2.256 411 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 411 Y C 2.541 178.371 175.900 -0.117 0.000 1.155 411 Y CA 1.035 59.087 58.100 -0.081 0.000 1.203 411 Y CB -0.183 38.185 38.460 -0.153 0.000 0.980 411 Y HN 0.279 nan 8.280 nan 0.000 0.530 412 H N -0.827 118.316 119.070 0.122 0.000 2.357 412 H HA -0.145 4.410 4.556 -0.000 0.000 0.301 412 H C 2.282 177.634 175.328 0.041 0.000 1.082 412 H CA 1.232 57.316 56.048 0.058 0.000 1.342 412 H CB -0.206 29.567 29.762 0.019 0.000 1.389 412 H HN 0.235 nan 8.280 nan 0.000 0.511 413 L N 0.744 122.060 121.223 0.156 0.000 1.970 413 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 413 L C 2.772 179.677 176.870 0.058 0.000 1.071 413 L CA 1.307 56.202 54.840 0.091 0.000 0.751 413 L CB -1.246 40.855 42.059 0.071 0.000 0.889 413 L HN 0.258 nan 8.230 nan 0.000 0.432 414 L N -1.564 119.679 121.223 0.032 0.000 2.012 414 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 414 L C 2.635 179.516 176.870 0.019 0.000 1.073 414 L CA 1.059 55.902 54.840 0.005 0.000 0.748 414 L CB -0.539 41.490 42.059 -0.049 0.000 0.891 414 L HN 0.286 nan 8.230 nan 0.000 0.431 415 M N -0.518 119.098 119.600 0.027 0.000 2.279 415 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 415 M C 2.381 178.714 176.300 0.055 0.000 1.062 415 M CA 1.438 56.759 55.300 0.035 0.000 1.099 415 M CB -0.879 31.732 32.600 0.018 0.000 1.394 415 M HN 0.170 nan 8.290 nan 0.000 0.426 416 S N -0.362 115.379 115.700 0.069 0.000 2.395 416 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 416 S C 2.009 176.636 174.600 0.045 0.000 1.027 416 S CA 0.745 58.984 58.200 0.065 0.000 0.965 416 S CB -0.031 63.211 63.200 0.070 0.000 0.812 416 S HN 0.282 nan 8.310 nan 0.000 0.482 417 V N 1.944 121.880 119.914 0.037 0.000 2.307 417 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 417 V C 2.555 178.666 176.094 0.029 0.000 1.045 417 V CA 2.026 64.342 62.300 0.027 0.000 1.024 417 V CB -0.696 31.138 31.823 0.017 0.000 0.651 417 V HN 0.488 nan 8.190 nan 0.000 0.449 418 Q N 0.133 119.951 119.800 0.030 0.000 1.975 418 Q HA -0.272 4.068 4.340 -0.000 0.000 0.205 418 Q C 2.288 178.315 176.000 0.046 0.000 0.990 418 Q CA 2.419 58.242 55.803 0.034 0.000 0.845 418 Q CB -0.257 28.500 28.738 0.032 0.000 0.913 418 Q HN 0.675 nan 8.270 nan 0.000 0.420 419 E N -0.255 119.974 120.200 0.049 0.000 2.097 419 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 419 E C 2.178 178.809 176.600 0.051 0.000 1.000 419 E CA 1.503 57.936 56.400 0.054 0.000 0.804 419 E CB -0.040 29.692 29.700 0.053 0.000 0.740 419 E HN 0.354 nan 8.360 nan 0.000 0.454 420 S N 0.767 116.494 115.700 0.044 0.000 2.368 420 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 420 S C 1.858 176.484 174.600 0.044 0.000 1.030 420 S CA 0.701 58.924 58.200 0.039 0.000 0.999 420 S CB -0.113 63.106 63.200 0.032 0.000 0.844 420 S HN 0.087 nan 8.310 nan 0.000 0.459 421 L N 1.729 122.979 121.223 0.045 0.000 2.109 421 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 421 L C 2.143 179.059 176.870 0.077 0.000 1.086 421 L CA 1.545 56.415 54.840 0.049 0.000 0.760 421 L CB -0.845 41.234 42.059 0.033 0.000 0.910 421 L HN 0.303 nan 8.230 nan 0.000 0.437 422 E N -1.078 119.174 120.200 0.087 0.000 2.418 422 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 422 E C 1.823 178.501 176.600 0.131 0.000 1.026 422 E CA 0.105 56.586 56.400 0.135 0.000 0.862 422 E CB 0.019 29.799 29.700 0.134 0.000 0.799 422 E HN 0.372 nan 8.360 nan 0.000 0.518 423 R N 0.995 121.545 120.500 0.084 0.000 2.313 423 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 423 R C 1.174 177.510 176.300 0.061 0.000 0.958 423 R CA 0.380 56.513 56.100 0.056 0.000 1.047 423 R CB 0.152 30.473 30.300 0.036 0.000 0.955 423 R HN -0.123 nan 8.270 nan 0.000 0.481 424 K N 0.570 121.029 120.400 0.098 0.000 3.147 424 K HA 0.118 4.438 4.320 -0.000 0.000 0.214 424 K C -1.421 175.310 176.600 0.218 0.000 1.221 424 K CA -0.060 56.292 56.287 0.108 0.000 1.117 424 K CB 0.108 32.659 32.500 0.084 0.000 1.278 424 K HN -0.060 nan 8.250 nan 0.000 0.479 425 F N -2.058 117.901 119.950 0.016 0.000 2.945 425 F HA 0.144 4.671 4.527 0.000 0.000 0.336 425 F C -0.807 175.008 175.800 0.025 0.000 1.122 425 F CA -0.725 57.288 58.000 0.023 0.000 0.880 425 F CB 0.369 39.388 39.000 0.032 0.000 1.477 425 F HN 0.013 nan 8.300 nan 0.000 0.454 426 G N 3.345 111.469 108.800 -1.127 0.000 3.541 426 G HA2 0.373 4.333 3.960 -0.000 0.000 0.253 426 G HA3 0.373 4.333 3.960 -0.000 0.000 0.253 426 G C -0.733 174.070 174.900 -0.161 0.000 1.017 426 G CA -0.085 44.647 45.100 -0.614 0.000 1.832 426 G HN 0.401 nan 8.290 nan 0.000 0.649 427 K N 0.840 121.418 120.400 0.297 0.000 2.118 427 K HA 0.540 4.860 4.320 -0.000 0.000 0.254 427 K C -0.158 176.721 176.600 0.466 0.000 0.961 427 K CA -0.969 55.682 56.287 0.607 0.000 0.876 427 K CB 0.615 33.468 32.500 0.588 0.000 1.077 427 K HN 0.590 nan 8.250 nan 0.000 0.440 428 H N 0.955 120.105 119.070 0.133 0.000 2.838 428 H HA 0.366 4.922 4.556 -0.000 0.000 0.234 428 H C 0.310 175.676 175.328 0.063 0.000 1.397 428 H CA -0.624 55.470 56.048 0.076 0.000 1.470 428 H CB 0.316 30.109 29.762 0.051 0.000 1.974 428 H HN 0.729 nan 8.280 nan 0.000 0.625 429 G N 0.513 109.370 108.800 0.095 0.000 2.159 429 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.170 429 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.170 429 G C 0.887 175.790 174.900 0.005 0.000 1.007 429 G CA -0.068 45.046 45.100 0.024 0.000 0.672 429 G HN 0.870 nan 8.290 nan 0.000 0.507 430 G N -0.425 108.393 108.800 0.029 0.000 2.437 430 G HA2 0.322 4.282 3.960 -0.000 0.000 0.212 430 G HA3 0.322 4.282 3.960 -0.000 0.000 0.212 430 G C 0.711 175.591 174.900 -0.032 0.000 1.174 430 G CA 1.329 46.420 45.100 -0.015 0.000 0.811 430 G HN 0.732 nan 8.290 nan 0.000 0.537 431 T N 3.083 117.631 114.554 -0.010 0.000 2.729 431 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 431 T C -0.136 174.563 174.700 -0.001 0.000 0.928 431 T CA -0.143 61.946 62.100 -0.017 0.000 1.045 431 T CB 1.381 70.246 68.868 -0.004 0.000 0.902 431 T HN 0.053 nan 8.240 nan 0.000 0.500 432 I N 5.167 125.731 120.570 -0.010 0.000 2.523 432 I HA 0.279 4.449 4.170 -0.000 0.000 0.281 432 I C -2.231 173.884 176.117 -0.004 0.000 1.126 432 I CA -2.843 58.455 61.300 -0.003 0.000 1.187 432 I CB 0.305 38.301 38.000 -0.007 0.000 1.478 432 I HN 0.325 nan 8.210 nan 0.000 0.522 433 P HA 0.037 nan 4.420 nan 0.000 0.224 433 P C 2.118 179.411 177.300 -0.011 0.000 1.157 433 P CA 0.603 63.700 63.100 -0.004 0.000 0.799 433 P CB 0.263 31.964 31.700 0.000 0.000 0.809 434 I N -3.166 117.399 120.570 -0.008 0.000 2.450 434 I HA -0.169 4.001 4.170 -0.000 0.000 0.260 434 I C 0.902 176.991 176.117 -0.046 0.000 1.145 434 I CA 0.992 62.282 61.300 -0.018 0.000 1.413 434 I CB -1.144 36.867 38.000 0.018 0.000 1.090 434 I HN -0.212 nan 8.210 nan 0.000 0.445 435 V N 4.026 123.925 119.914 -0.025 0.000 2.405 435 V HA 0.331 4.451 4.120 -0.000 0.000 0.264 435 V C -1.996 174.083 176.094 -0.026 0.000 1.048 435 V CA -1.531 60.754 62.300 -0.026 0.000 0.966 435 V CB 0.293 32.112 31.823 -0.007 0.000 1.015 435 V HN 0.146 nan 8.190 nan 0.000 0.477 436 P HA 0.267 nan 4.420 nan 0.000 0.274 436 P C -0.270 177.073 177.300 0.073 0.000 1.231 436 P CA -0.156 62.974 63.100 0.050 0.000 0.790 436 P CB 0.458 32.080 31.700 -0.130 0.000 0.951 437 T N -1.036 113.602 114.554 0.140 0.000 2.903 437 T HA 0.195 4.545 4.350 -0.000 0.000 0.314 437 T C 1.421 176.173 174.700 0.085 0.000 1.078 437 T CA 0.034 62.187 62.100 0.088 0.000 1.114 437 T CB 0.428 69.344 68.868 0.081 0.000 0.987 437 T HN 0.370 nan 8.240 nan 0.000 0.548 438 A N 2.004 124.851 122.820 0.045 0.000 1.917 438 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 438 A C 2.194 179.808 177.584 0.049 0.000 1.182 438 A CA 2.066 54.121 52.037 0.030 0.000 0.633 438 A CB -1.073 17.937 19.000 0.016 0.000 0.819 438 A HN 0.941 nan 8.150 nan 0.000 0.448 439 E N -0.815 119.424 120.200 0.066 0.000 2.070 439 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 439 E C 1.716 178.408 176.600 0.153 0.000 1.004 439 E CA 1.457 57.905 56.400 0.080 0.000 0.805 439 E CB -0.538 29.200 29.700 0.062 0.000 0.744 439 E HN 0.758 nan 8.360 nan 0.000 0.451 440 F N 0.474 120.411 119.950 -0.022 0.000 2.325 440 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 440 F C 2.293 178.079 175.800 -0.024 0.000 1.090 440 F CA 0.458 58.441 58.000 -0.027 0.000 1.392 440 F CB 0.312 39.283 39.000 -0.049 0.000 1.053 440 F HN 0.041 nan 8.300 nan 0.000 0.521 441 Q N 1.074 120.870 119.800 -0.006 0.000 2.119 441 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 441 Q C 1.510 177.469 176.000 -0.068 0.000 0.972 441 Q CA 2.086 57.827 55.803 -0.105 0.000 0.847 441 Q CB -0.432 28.278 28.738 -0.047 0.000 0.903 441 Q HN 0.351 nan 8.270 nan 0.000 0.433 442 D N -0.287 120.105 120.400 -0.013 0.000 2.084 442 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 442 D C 1.798 178.086 176.300 -0.021 0.000 0.985 442 D CA 1.358 55.351 54.000 -0.012 0.000 0.826 442 D CB -0.409 40.397 40.800 0.010 0.000 0.978 442 D HN 0.339 nan 8.370 nan 0.000 0.456 443 R N 0.903 121.415 120.500 0.021 0.000 2.112 443 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 443 R C 2.421 178.691 176.300 -0.051 0.000 1.137 443 R CA 1.385 57.505 56.100 0.033 0.000 0.944 443 R CB -0.516 29.885 30.300 0.169 0.000 0.857 443 R HN 0.159 nan 8.270 nan 0.000 0.435 444 I N 0.676 121.179 120.570 -0.111 0.000 2.127 444 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 444 I C 1.995 178.033 176.117 -0.132 0.000 1.075 444 I CA 1.732 62.934 61.300 -0.165 0.000 1.334 444 I CB -0.309 37.526 38.000 -0.274 0.000 1.040 444 I HN 0.255 nan 8.210 nan 0.000 0.405 445 S N 0.208 115.844 115.700 -0.106 0.000 2.555 445 S HA 0.016 4.486 4.470 -0.000 0.000 0.230 445 S C 1.383 175.920 174.600 -0.104 0.000 0.978 445 S CA 0.859 59.005 58.200 -0.090 0.000 0.934 445 S CB -0.008 63.154 63.200 -0.063 0.000 0.766 445 S HN 0.631 nan 8.310 nan 0.000 0.533 446 G N 0.616 109.340 108.800 -0.127 0.000 4.250 446 G HA2 0.548 4.508 3.960 -0.000 0.000 0.295 446 G HA3 0.548 4.508 3.960 -0.000 0.000 0.295 446 G C 0.024 174.782 174.900 -0.237 0.000 1.081 446 G CA -0.214 44.803 45.100 -0.137 0.000 0.854 446 G HN 0.457 nan 8.290 nan 0.000 0.524 447 A N 1.165 123.745 122.820 -0.400 0.000 2.492 447 A HA 0.636 4.956 4.320 -0.000 0.000 0.254 447 A C 0.659 177.718 177.584 -0.875 0.000 1.091 447 A CA 0.663 52.173 52.037 -0.877 0.000 0.768 447 A CB 0.051 18.251 19.000 -1.333 0.000 1.028 447 A HN 1.325 nan 8.150 nan 0.000 0.498 448 S N 0.736 116.081 115.700 -0.590 0.000 2.595 448 S HA 0.349 4.819 4.470 -0.000 0.000 0.270 448 S C 0.508 175.238 174.600 0.217 0.000 1.145 448 S CA -0.029 58.155 58.200 -0.026 0.000 0.825 448 S CB 0.813 63.947 63.200 -0.110 0.000 1.107 448 S HN 0.788 nan 8.310 nan 0.000 0.461 449 E N 1.877 122.226 120.200 0.249 0.000 2.095 449 E HA -0.356 3.993 4.350 -0.000 0.000 0.212 449 E C 1.741 178.408 176.600 0.111 0.000 1.044 449 E CA 2.440 58.981 56.400 0.236 0.000 0.857 449 E CB -0.457 29.404 29.700 0.268 0.000 0.764 449 E HN 0.731 nan 8.360 nan 0.000 0.462 450 K N 0.167 120.576 120.400 0.016 0.000 2.189 450 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 450 K C 1.643 178.136 176.600 -0.178 0.000 1.046 450 K CA 1.960 58.149 56.287 -0.164 0.000 0.928 450 K CB -0.306 32.088 32.500 -0.177 0.000 0.720 450 K HN 0.159 nan 8.250 nan 0.000 0.458 451 D N 1.491 121.890 120.400 -0.001 0.000 2.087 451 D HA -0.137 4.503 4.640 -0.000 0.000 0.192 451 D C 2.065 178.406 176.300 0.069 0.000 0.993 451 D CA 1.324 55.367 54.000 0.073 0.000 0.828 451 D CB -0.171 40.681 40.800 0.087 0.000 0.968 451 D HN 0.202 nan 8.370 nan 0.000 0.448 452 I N 0.827 121.436 120.570 0.065 0.000 2.286 452 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 452 I C 2.536 178.521 176.117 -0.220 0.000 1.115 452 I CA 0.646 61.903 61.300 -0.071 0.000 1.392 452 I CB -1.225 36.716 38.000 -0.100 0.000 1.065 452 I HN -0.076 nan 8.210 nan 0.000 0.418 453 V N 0.897 120.708 119.914 -0.171 0.000 2.261 453 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 453 V C 2.481 178.643 176.094 0.114 0.000 1.047 453 V CA 1.942 64.186 62.300 -0.095 0.000 1.015 453 V CB -1.079 30.730 31.823 -0.024 0.000 0.642 453 V HN 0.434 nan 8.190 nan 0.000 0.446 454 H N -0.560 118.551 119.070 0.069 0.000 2.456 454 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 454 H C 2.563 177.909 175.328 0.030 0.000 1.079 454 H CA 1.205 57.294 56.048 0.068 0.000 1.322 454 H CB 0.099 29.903 29.762 0.069 0.000 1.388 454 H HN 0.480 nan 8.280 nan 0.000 0.538 455 S N 0.123 115.899 115.700 0.125 0.000 2.348 455 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 455 S C 2.535 177.161 174.600 0.044 0.000 1.033 455 S CA 1.278 59.507 58.200 0.048 0.000 1.010 455 S CB -0.720 62.479 63.200 -0.002 0.000 0.891 455 S HN 0.519 nan 8.310 nan 0.000 0.442 456 G N 1.830 110.622 108.800 -0.014 0.000 2.469 456 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 456 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 456 G C 1.533 176.648 174.900 0.359 0.000 1.150 456 G CA 0.983 46.117 45.100 0.056 0.000 0.763 456 G HN 0.511 nan 8.290 nan 0.000 0.561 457 L N 0.410 121.845 121.223 0.353 0.000 1.994 457 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 457 L C 3.320 180.172 176.870 -0.030 0.000 1.071 457 L CA 1.603 56.551 54.840 0.181 0.000 0.745 457 L CB -0.409 41.734 42.059 0.139 0.000 0.892 457 L HN 0.330 nan 8.230 nan 0.000 0.431 458 A N -0.851 121.856 122.820 -0.188 0.000 1.883 458 A HA -0.339 3.981 4.320 -0.000 0.000 0.217 458 A C 2.138 179.635 177.584 -0.146 0.000 1.186 458 A CA 1.940 53.705 52.037 -0.454 0.000 0.624 458 A CB -1.187 17.556 19.000 -0.428 0.000 0.822 458 A HN 0.637 nan 8.150 nan 0.000 0.444 459 Y N 1.126 121.364 120.300 -0.104 0.000 2.224 459 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 459 Y C 2.557 178.449 175.900 -0.014 0.000 1.146 459 Y CA 2.320 60.391 58.100 -0.048 0.000 1.182 459 Y CB -0.385 38.061 38.460 -0.023 0.000 0.983 459 Y HN 0.315 nan 8.280 nan 0.000 0.524 460 T N 0.624 115.209 114.554 0.053 0.000 2.809 460 T HA -0.127 4.223 4.350 -0.000 0.000 0.260 460 T C 1.853 176.526 174.700 -0.044 0.000 1.039 460 T CA 1.434 63.532 62.100 -0.002 0.000 1.141 460 T CB -0.170 68.785 68.868 0.145 0.000 0.869 460 T HN 0.228 nan 8.240 nan 0.000 0.437 461 M N 1.399 120.985 119.600 -0.024 0.000 2.108 461 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 461 M C 2.247 178.581 176.300 0.057 0.000 1.066 461 M CA 1.425 56.756 55.300 0.052 0.000 1.107 461 M CB -1.070 31.507 32.600 -0.039 0.000 1.356 461 M HN 0.403 nan 8.290 nan 0.000 0.406 462 E N 0.256 120.398 120.200 -0.097 0.000 2.016 462 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 462 E C 2.257 178.729 176.600 -0.213 0.000 0.985 462 E CA 0.866 57.176 56.400 -0.151 0.000 0.802 462 E CB -0.125 29.471 29.700 -0.174 0.000 0.762 462 E HN 0.372 nan 8.360 nan 0.000 0.448 463 R N 0.179 120.492 120.500 -0.311 0.000 2.139 463 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 463 R C 2.210 178.377 176.300 -0.221 0.000 1.145 463 R CA 1.744 57.648 56.100 -0.326 0.000 0.976 463 R CB -0.076 29.908 30.300 -0.526 0.000 0.866 463 R HN 0.112 nan 8.270 nan 0.000 0.449 464 S N 0.015 115.614 115.700 -0.168 0.000 2.377 464 S HA 0.013 4.483 4.470 -0.000 0.000 0.223 464 S C 1.912 176.321 174.600 -0.318 0.000 1.030 464 S CA 0.749 58.858 58.200 -0.152 0.000 0.970 464 S CB 0.057 63.253 63.200 -0.005 0.000 0.830 464 S HN 0.539 nan 8.310 nan 0.000 0.473 465 A N 2.751 125.359 122.820 -0.354 0.000 1.865 465 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 465 A C 2.145 179.430 177.584 -0.499 0.000 1.191 465 A CA 1.267 52.968 52.037 -0.559 0.000 0.623 465 A CB -0.493 18.278 19.000 -0.381 0.000 0.826 465 A HN 0.268 nan 8.150 nan 0.000 0.444 466 R N -0.341 119.940 120.500 -0.364 0.000 2.105 466 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 466 R C 2.262 178.434 176.300 -0.214 0.000 1.135 466 R CA 1.779 57.708 56.100 -0.286 0.000 0.967 466 R CB -0.770 29.403 30.300 -0.213 0.000 0.861 466 R HN 0.769 nan 8.270 nan 0.000 0.442 467 Q N 0.154 119.836 119.800 -0.196 0.000 2.046 467 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 467 Q C 2.298 178.227 176.000 -0.119 0.000 0.975 467 Q CA 1.188 56.912 55.803 -0.131 0.000 0.836 467 Q CB -0.115 28.555 28.738 -0.113 0.000 0.896 467 Q HN 0.310 nan 8.270 nan 0.000 0.428 468 I N 0.218 120.678 120.570 -0.183 0.000 2.208 468 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 468 I C 2.334 178.425 176.117 -0.043 0.000 1.097 468 I CA 1.207 62.428 61.300 -0.131 0.000 1.363 468 I CB -0.212 37.653 38.000 -0.225 0.000 1.051 468 I HN 0.327 nan 8.210 nan 0.000 0.413 469 M N -0.260 119.277 119.600 -0.106 0.000 2.065 469 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 469 M C 2.514 178.838 176.300 0.040 0.000 1.069 469 M CA 1.776 57.069 55.300 -0.013 0.000 1.110 469 M CB -0.484 32.014 32.600 -0.170 0.000 1.328 469 M HN 0.095 nan 8.290 nan 0.000 0.405 470 R N -0.573 119.915 120.500 -0.020 0.000 2.159 470 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 470 R C 1.838 178.154 176.300 0.027 0.000 1.131 470 R CA 1.651 57.748 56.100 -0.004 0.000 0.982 470 R CB -0.146 30.136 30.300 -0.030 0.000 0.868 470 R HN 0.279 nan 8.270 nan 0.000 0.453 471 T N -0.119 114.468 114.554 0.054 0.000 2.978 471 T HA 0.088 4.438 4.350 -0.000 0.000 0.262 471 T C 1.598 176.403 174.700 0.174 0.000 1.063 471 T CA 0.816 62.997 62.100 0.135 0.000 1.140 471 T CB 0.011 68.962 68.868 0.138 0.000 0.886 471 T HN 0.437 nan 8.240 nan 0.000 0.470 472 A N 1.525 124.423 122.820 0.130 0.000 1.873 472 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 472 A C 2.246 179.898 177.584 0.114 0.000 1.193 472 A CA 1.913 54.034 52.037 0.141 0.000 0.629 472 A CB -0.709 18.404 19.000 0.189 0.000 0.826 472 A HN 0.473 nan 8.150 nan 0.000 0.447 473 M N -0.861 118.786 119.600 0.080 0.000 2.086 473 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 473 M C 2.225 178.518 176.300 -0.011 0.000 1.067 473 M CA 2.058 57.374 55.300 0.027 0.000 1.116 473 M CB -0.327 32.279 32.600 0.010 0.000 1.348 473 M HN 0.492 nan 8.290 nan 0.000 0.407 474 K N 0.032 120.417 120.400 -0.024 0.000 2.089 474 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 474 K C 0.783 177.183 176.600 -0.334 0.000 1.048 474 K CA 1.765 57.950 56.287 -0.170 0.000 0.926 474 K CB -0.088 32.320 32.500 -0.153 0.000 0.714 474 K HN 0.358 nan 8.250 nan 0.000 0.448 475 Y N 0.113 120.401 120.300 -0.020 0.000 2.571 475 Y HA 0.178 4.728 4.550 -0.000 0.000 0.275 475 Y C 0.188 176.077 175.900 -0.019 0.000 1.179 475 Y CA -0.107 57.979 58.100 -0.025 0.000 1.242 475 Y CB -0.020 38.422 38.460 -0.030 0.000 1.126 475 Y HN 0.227 nan 8.280 nan 0.000 0.524 476 N N 0.379 119.114 118.700 0.058 0.000 2.696 476 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 476 N C -0.865 174.676 175.510 0.052 0.000 1.090 476 N CA 0.190 53.260 53.050 0.034 0.000 0.716 476 N CB -0.909 37.583 38.487 0.008 0.000 1.020 476 N HN 0.279 nan 8.380 nan 0.000 0.548 477 L N -1.257 120.015 121.223 0.082 0.000 2.453 477 L HA 0.403 4.743 4.340 -0.000 0.000 0.261 477 L C 1.924 178.828 176.870 0.056 0.000 1.179 477 L CA 0.233 55.113 54.840 0.068 0.000 0.813 477 L CB 0.549 42.653 42.059 0.076 0.000 1.110 477 L HN 0.161 nan 8.230 nan 0.000 0.466 478 G N 0.486 109.315 108.800 0.047 0.000 2.964 478 G HA2 0.172 4.132 3.960 -0.000 0.000 0.191 478 G HA3 0.172 4.132 3.960 -0.000 0.000 0.191 478 G C 0.323 175.266 174.900 0.072 0.000 1.978 478 G CA -0.169 44.953 45.100 0.036 0.000 0.861 478 G HN 0.332 nan 8.290 nan 0.000 0.584 479 L N 1.162 122.428 121.223 0.073 0.000 2.912 479 L HA 0.363 4.703 4.340 -0.000 0.000 0.240 479 L C -0.035 176.879 176.870 0.073 0.000 1.262 479 L CA -0.149 54.758 54.840 0.111 0.000 1.058 479 L CB 0.623 42.733 42.059 0.085 0.000 1.383 479 L HN 0.243 nan 8.230 nan 0.000 0.512 480 D N -0.544 119.896 120.400 0.067 0.000 2.943 480 D HA 0.073 4.713 4.640 -0.000 0.000 0.249 480 D C 1.401 177.719 176.300 0.030 0.000 1.231 480 D CA -0.037 53.987 54.000 0.041 0.000 0.979 480 D CB 0.388 41.209 40.800 0.036 0.000 1.053 480 D HN -0.055 nan 8.370 nan 0.000 0.504 481 L N 1.333 122.559 121.223 0.005 0.000 2.083 481 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 481 L C 2.359 179.207 176.870 -0.036 0.000 1.083 481 L CA 1.317 56.139 54.840 -0.030 0.000 0.752 481 L CB -0.765 41.192 42.059 -0.169 0.000 0.899 481 L HN 0.349 nan 8.230 nan 0.000 0.433 482 R N -0.516 119.961 120.500 -0.039 0.000 2.082 482 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 482 R C 2.249 178.575 176.300 0.043 0.000 1.136 482 R CA 2.291 58.375 56.100 -0.027 0.000 0.935 482 R CB -0.376 29.869 30.300 -0.092 0.000 0.842 482 R HN 0.540 nan 8.270 nan 0.000 0.430 483 T N -2.117 112.433 114.554 -0.007 0.000 2.995 483 T HA 0.078 4.428 4.350 -0.000 0.000 0.269 483 T C 1.822 176.506 174.700 -0.026 0.000 1.091 483 T CA 0.859 62.950 62.100 -0.015 0.000 1.128 483 T CB -0.031 68.800 68.868 -0.062 0.000 0.891 483 T HN 0.341 nan 8.240 nan 0.000 0.492 484 A N 1.457 124.269 122.820 -0.013 0.000 1.930 484 A HA 0.439 4.759 4.320 -0.000 0.000 0.217 484 A C 2.784 180.344 177.584 -0.040 0.000 1.175 484 A CA 1.525 53.553 52.037 -0.014 0.000 0.627 484 A CB -1.317 17.704 19.000 0.035 0.000 0.815 484 A HN 0.732 nan 8.150 nan 0.000 0.443 485 A N -0.883 121.911 122.820 -0.043 0.000 1.835 485 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 485 A C 2.059 179.563 177.584 -0.133 0.000 1.199 485 A CA 1.553 53.527 52.037 -0.105 0.000 0.615 485 A CB -1.064 17.844 19.000 -0.152 0.000 0.838 485 A HN 0.554 nan 8.150 nan 0.000 0.444 486 Y N -0.079 120.129 120.300 -0.153 0.000 2.193 486 Y HA -0.210 4.340 4.550 -0.000 0.000 0.285 486 Y C 2.602 178.362 175.900 -0.233 0.000 1.166 486 Y CA 1.472 59.450 58.100 -0.204 0.000 1.181 486 Y CB -0.564 37.734 38.460 -0.270 0.000 0.976 486 Y HN 0.106 nan 8.280 nan 0.000 0.520 487 V N 0.309 120.160 119.914 -0.105 0.000 2.295 487 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 487 V C 2.133 178.134 176.094 -0.154 0.000 1.049 487 V CA 2.179 64.332 62.300 -0.245 0.000 1.024 487 V CB -0.853 30.707 31.823 -0.438 0.000 0.648 487 V HN 0.475 nan 8.190 nan 0.000 0.447 488 N N 0.549 119.195 118.700 -0.090 0.000 2.094 488 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 488 N C 1.677 177.187 175.510 0.001 0.000 1.023 488 N CA 1.974 55.006 53.050 -0.030 0.000 0.857 488 N CB -0.319 38.145 38.487 -0.040 0.000 1.013 488 N HN 0.443 nan 8.380 nan 0.000 0.426 489 A N 0.773 123.592 122.820 -0.001 0.000 1.855 489 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 489 A C 2.145 179.814 177.584 0.142 0.000 1.191 489 A CA 1.351 53.440 52.037 0.087 0.000 0.613 489 A CB -0.726 18.354 19.000 0.132 0.000 0.829 489 A HN 0.347 nan 8.150 nan 0.000 0.442 490 I N 0.455 121.070 120.570 0.075 0.000 2.248 490 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 490 I C 2.287 178.482 176.117 0.131 0.000 1.107 490 I CA 1.721 63.080 61.300 0.098 0.000 1.373 490 I CB -1.775 36.159 38.000 -0.110 0.000 1.055 490 I HN 0.490 nan 8.210 nan 0.000 0.418 491 E N 1.182 121.420 120.200 0.064 0.000 2.051 491 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 491 E C 2.202 178.921 176.600 0.198 0.000 0.991 491 E CA 1.276 57.739 56.400 0.105 0.000 0.799 491 E CB -0.107 29.639 29.700 0.076 0.000 0.748 491 E HN 0.533 nan 8.360 nan 0.000 0.449 492 K N 0.557 121.049 120.400 0.154 0.000 1.991 492 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 492 K C 2.276 178.976 176.600 0.167 0.000 1.049 492 K CA 1.441 57.818 56.287 0.150 0.000 0.932 492 K CB -0.316 32.253 32.500 0.115 0.000 0.717 492 K HN -0.037 nan 8.250 nan 0.000 0.441 493 V N 1.278 121.280 119.914 0.147 0.000 2.332 493 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 493 V C 2.025 178.252 176.094 0.221 0.000 1.055 493 V CA 1.893 64.202 62.300 0.014 0.000 1.038 493 V CB -0.548 31.300 31.823 0.042 0.000 0.651 493 V HN 0.268 nan 8.190 nan 0.000 0.450 494 F N 0.922 120.966 119.950 0.157 0.000 2.171 494 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 494 F C 2.434 178.345 175.800 0.186 0.000 1.090 494 F CA 2.182 60.285 58.000 0.172 0.000 1.293 494 F CB -0.178 38.878 39.000 0.094 0.000 1.013 494 F HN -0.016 nan 8.300 nan 0.000 0.486 495 K N 0.091 120.679 120.400 0.314 0.000 2.057 495 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 495 K C 1.937 178.574 176.600 0.060 0.000 1.049 495 K CA 1.678 58.084 56.287 0.200 0.000 0.931 495 K CB -0.277 32.349 32.500 0.211 0.000 0.714 495 K HN 0.239 nan 8.250 nan 0.000 0.440 496 V N 0.544 120.503 119.914 0.075 0.000 2.287 496 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 496 V C 2.008 178.069 176.094 -0.056 0.000 1.053 496 V CA 1.772 64.085 62.300 0.023 0.000 1.027 496 V CB -0.733 31.143 31.823 0.089 0.000 0.646 496 V HN 0.291 nan 8.190 nan 0.000 0.447 497 Y N 0.528 120.759 120.300 -0.114 0.000 2.145 497 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 497 Y C 2.622 178.373 175.900 -0.250 0.000 1.145 497 Y CA 2.017 60.017 58.100 -0.167 0.000 1.148 497 Y CB -0.659 37.661 38.460 -0.232 0.000 0.981 497 Y HN 0.259 nan 8.280 nan 0.000 0.507 498 N N 0.476 119.010 118.700 -0.278 0.000 2.094 498 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 498 N C 0.312 175.777 175.510 -0.074 0.000 1.023 498 N CA 1.192 54.052 53.050 -0.316 0.000 0.857 498 N CB -0.131 38.112 38.487 -0.407 0.000 1.013 498 N HN 0.360 nan 8.380 nan 0.000 0.426 499 E N -0.556 119.626 120.200 -0.030 0.000 2.351 499 E HA 0.240 4.590 4.350 -0.000 0.000 0.236 499 E C -0.067 176.535 176.600 0.004 0.000 1.341 499 E CA -0.265 56.138 56.400 0.006 0.000 1.579 499 E CB 0.597 30.309 29.700 0.020 0.000 1.393 499 E HN 0.405 nan 8.360 nan 0.000 0.438 500 A N -1.216 121.608 122.820 0.007 0.000 2.064 500 A HA 0.708 5.028 4.320 -0.000 0.000 0.124 500 A C 1.081 178.700 177.584 0.058 0.000 1.521 500 A CA 0.236 52.285 52.037 0.020 0.000 2.622 500 A CB 0.018 19.011 19.000 -0.011 0.000 2.716 500 A HN 0.393 nan 8.150 nan 0.000 1.217 501 G N -1.913 106.938 108.800 0.085 0.000 1.800 501 G HA2 0.394 4.354 3.960 -0.000 0.000 0.054 501 G HA3 0.394 4.354 3.960 -0.000 0.000 0.054 501 G C 0.775 175.786 174.900 0.185 0.000 0.844 501 G CA 1.736 46.917 45.100 0.135 0.000 1.105 501 G HN 1.958 nan 8.290 nan 0.000 0.327 502 V N -3.748 116.265 119.914 0.164 0.000 4.397 502 V HA 0.422 4.542 4.120 -0.000 0.000 0.158 502 V C 1.871 177.935 176.094 -0.050 0.000 1.309 502 V CA 2.229 64.596 62.300 0.112 0.000 1.184 502 V CB 0.302 32.216 31.823 0.153 0.000 1.330 502 V HN 1.524 nan 8.190 nan 0.000 0.607 503 T N -1.903 112.481 114.554 -0.284 0.000 2.964 503 T HA 0.393 4.742 4.350 -0.000 0.000 0.250 503 T C 0.448 174.857 174.700 -0.485 0.000 0.982 503 T CA 0.462 62.257 62.100 -0.507 0.000 0.959 503 T CB -0.134 68.215 68.868 -0.866 0.000 1.141 503 T HN 0.360 nan 8.240 nan 0.000 0.494 504 F N 3.186 123.151 119.950 0.026 0.000 2.611 504 F HA 0.597 5.124 4.527 -0.000 0.000 0.321 504 F C 0.849 176.663 175.800 0.023 0.000 1.208 504 F CA -0.988 57.025 58.000 0.021 0.000 1.249 504 F CB -0.011 39.002 39.000 0.021 0.000 1.514 504 F HN 0.042 nan 8.300 nan 0.000 0.561 505 T N 0.000 114.598 114.554 0.074 0.000 3.816 505 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 505 T CA 0.000 62.134 62.100 0.056 0.000 1.349 505 T CB 0.000 68.876 68.868 0.013 0.000 0.612 505 T HN 0.000 nan 8.240 nan 0.000 0.658