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_D 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 0.000 176.271 176.300 -0.049 0.000 2.045 10 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 10 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 11 P HA 0.482 nan 4.420 nan 0.000 0.301 11 P C -1.111 176.119 177.300 -0.116 0.000 1.309 11 P CA -0.905 62.148 63.100 -0.078 0.000 0.782 11 P CB 0.430 32.077 31.700 -0.088 0.000 1.282 12 N N -0.059 118.564 118.700 -0.128 0.000 2.361 12 N HA 0.074 4.814 4.740 -0.000 0.000 0.302 12 N C 0.788 176.235 175.510 -0.105 0.000 1.074 12 N CA -0.785 52.103 53.050 -0.271 0.000 0.850 12 N CB 0.593 38.924 38.487 -0.260 0.000 1.228 12 N HN 0.323 nan 8.380 nan 0.000 0.491 13 F N 0.457 120.454 119.950 0.078 0.000 2.135 13 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 13 F C 1.812 177.682 175.800 0.118 0.000 1.074 13 F CA 0.481 58.535 58.000 0.091 0.000 1.262 13 F CB -1.457 37.622 39.000 0.130 0.000 1.013 13 F HN 0.422 nan 8.300 nan 0.000 0.489 14 F N 1.938 122.316 119.950 0.713 0.000 2.065 14 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 14 F C 2.197 178.072 175.800 0.124 0.000 1.112 14 F CA 1.999 60.201 58.000 0.337 0.000 1.212 14 F CB -0.589 38.587 39.000 0.294 0.000 0.975 14 F HN -0.152 nan 8.300 nan 0.000 0.476 15 K N -0.046 120.339 120.400 -0.024 0.000 2.031 15 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 15 K C 2.318 178.760 176.600 -0.263 0.000 1.049 15 K CA 1.471 57.621 56.287 -0.228 0.000 0.939 15 K CB -0.866 31.555 32.500 -0.132 0.000 0.717 15 K HN 0.367 nan 8.250 nan 0.000 0.438 16 M N 0.623 120.076 119.600 -0.245 0.000 2.082 16 M HA -0.202 4.278 4.480 -0.000 0.000 0.258 16 M C 2.249 178.056 176.300 -0.821 0.000 1.071 16 M CA 1.702 56.663 55.300 -0.565 0.000 1.103 16 M CB -0.508 31.844 32.600 -0.413 0.000 1.307 16 M HN -0.152 nan 8.290 nan 0.000 0.409 17 V N -0.126 119.620 119.914 -0.280 0.000 2.343 17 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 17 V C 2.117 178.194 176.094 -0.027 0.000 1.051 17 V CA 2.042 64.351 62.300 0.014 0.000 1.036 17 V CB -0.882 31.100 31.823 0.264 0.000 0.654 17 V HN 0.515 nan 8.190 nan 0.000 0.451 18 E N 0.441 120.566 120.200 -0.125 0.000 2.085 18 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 18 E C 2.273 178.828 176.600 -0.076 0.000 0.994 18 E CA 1.544 57.864 56.400 -0.134 0.000 0.801 18 E CB -0.456 29.017 29.700 -0.378 0.000 0.743 18 E HN 0.599 nan 8.360 nan 0.000 0.453 19 G N 0.154 108.825 108.800 -0.215 0.000 2.414 19 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 19 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 19 G C 1.372 176.191 174.900 -0.135 0.000 1.188 19 G CA 0.678 45.656 45.100 -0.203 0.000 0.783 19 G HN 0.306 nan 8.290 nan 0.000 0.537 20 F N -0.167 119.608 119.950 -0.291 0.000 2.087 20 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 20 F C 2.356 177.822 175.800 -0.557 0.000 1.100 20 F CA 1.139 58.780 58.000 -0.599 0.000 1.226 20 F CB -0.337 38.002 39.000 -1.103 0.000 0.983 20 F HN 0.183 nan 8.300 nan 0.000 0.479 21 F N 1.527 121.333 119.950 -0.240 0.000 2.051 21 F HA -0.249 4.278 4.527 -0.000 0.000 0.296 21 F C 2.291 177.999 175.800 -0.154 0.000 1.122 21 F CA 1.915 59.784 58.000 -0.219 0.000 1.201 21 F CB -0.752 38.178 39.000 -0.118 0.000 0.978 21 F HN -0.118 nan 8.300 nan 0.000 0.472 22 D N 0.376 120.745 120.400 -0.052 0.000 2.126 22 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 22 D C 2.441 178.596 176.300 -0.242 0.000 1.001 22 D CA 1.357 55.289 54.000 -0.113 0.000 0.841 22 D CB -0.564 40.244 40.800 0.012 0.000 0.949 22 D HN 0.244 nan 8.370 nan 0.000 0.446 23 R N 0.805 121.190 120.500 -0.191 0.000 2.113 23 R HA -0.158 4.182 4.340 -0.000 0.000 0.244 23 R C 2.269 178.430 176.300 -0.232 0.000 1.142 23 R CA 1.989 57.989 56.100 -0.167 0.000 0.953 23 R CB -0.874 29.359 30.300 -0.111 0.000 0.860 23 R HN 0.257 nan 8.270 nan 0.000 0.438 24 G N -0.425 108.180 108.800 -0.324 0.000 2.408 24 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 24 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 24 G C 1.599 176.240 174.900 -0.432 0.000 1.156 24 G CA 0.728 45.609 45.100 -0.366 0.000 0.793 24 G HN 0.493 nan 8.290 nan 0.000 0.535 25 A N 1.577 124.044 122.820 -0.588 0.000 1.917 25 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 25 A C 2.754 180.163 177.584 -0.291 0.000 1.182 25 A CA 2.863 54.578 52.037 -0.536 0.000 0.633 25 A CB -0.807 17.780 19.000 -0.688 0.000 0.819 25 A HN 0.633 nan 8.150 nan 0.000 0.448 26 S N 0.297 115.855 115.700 -0.237 0.000 2.345 26 S HA -0.112 4.358 4.470 -0.000 0.000 0.220 26 S C 1.866 176.386 174.600 -0.133 0.000 1.031 26 S CA 1.337 59.450 58.200 -0.145 0.000 0.996 26 S CB -0.919 62.215 63.200 -0.109 0.000 0.882 26 S HN 0.488 nan 8.310 nan 0.000 0.445 27 I N 1.695 122.165 120.570 -0.166 0.000 2.194 27 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 27 I C 2.488 178.531 176.117 -0.122 0.000 1.093 27 I CA 1.193 62.411 61.300 -0.136 0.000 1.355 27 I CB -0.688 37.167 38.000 -0.242 0.000 1.046 27 I HN 0.196 nan 8.210 nan 0.000 0.413 28 V N 0.559 120.310 119.914 -0.271 0.000 2.295 28 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 28 V C 2.466 178.500 176.094 -0.101 0.000 1.049 28 V CA 2.045 64.218 62.300 -0.212 0.000 1.024 28 V CB -0.624 31.022 31.823 -0.295 0.000 0.648 28 V HN 0.487 nan 8.190 nan 0.000 0.447 29 E N 0.388 120.507 120.200 -0.135 0.000 2.072 29 E HA -0.346 4.004 4.350 -0.000 0.000 0.218 29 E C 1.910 178.465 176.600 -0.075 0.000 1.051 29 E CA 2.446 58.777 56.400 -0.115 0.000 0.880 29 E CB -0.290 29.361 29.700 -0.081 0.000 0.783 29 E HN 0.700 nan 8.360 nan 0.000 0.473 30 D N 0.172 120.553 120.400 -0.032 0.000 2.108 30 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 30 D C 2.037 178.329 176.300 -0.014 0.000 0.995 30 D CA 1.017 55.007 54.000 -0.016 0.000 0.834 30 D CB -0.307 40.493 40.800 -0.001 0.000 0.967 30 D HN 0.084 nan 8.370 nan 0.000 0.446 31 K N 0.917 121.333 120.400 0.026 0.000 2.001 31 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 31 K C 2.343 178.925 176.600 -0.030 0.000 1.050 31 K CA 0.599 56.883 56.287 -0.004 0.000 0.934 31 K CB -0.922 31.591 32.500 0.021 0.000 0.718 31 K HN 0.112 nan 8.250 nan 0.000 0.443 32 L N 1.061 122.262 121.223 -0.036 0.000 2.051 32 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 32 L C 2.157 178.945 176.870 -0.136 0.000 1.076 32 L CA 1.631 56.385 54.840 -0.144 0.000 0.758 32 L CB -0.634 41.219 42.059 -0.343 0.000 0.890 32 L HN -0.033 nan 8.230 nan 0.000 0.433 33 V N 0.405 120.256 119.914 -0.105 0.000 2.239 33 V HA -0.201 3.919 4.120 -0.000 0.000 0.242 33 V C 2.145 178.225 176.094 -0.024 0.000 1.038 33 V CA 1.478 63.746 62.300 -0.053 0.000 1.002 33 V CB -0.852 30.948 31.823 -0.038 0.000 0.641 33 V HN 0.737 nan 8.190 nan 0.000 0.449 34 E N 2.085 122.269 120.200 -0.027 0.000 4.193 34 E HA -0.311 4.039 4.350 -0.000 0.000 0.554 34 E C 1.681 178.270 176.600 -0.018 0.000 0.728 34 E CA 1.332 57.720 56.400 -0.021 0.000 3.698 34 E CB -0.880 28.804 29.700 -0.027 0.000 1.176 34 E HN 0.555 nan 8.360 nan 0.000 0.360 35 D N 0.660 121.043 120.400 -0.027 0.000 2.276 35 D HA -0.252 4.388 4.640 -0.000 0.000 0.200 35 D C 2.091 178.382 176.300 -0.015 0.000 1.004 35 D CA 1.633 55.618 54.000 -0.025 0.000 0.898 35 D CB -0.427 40.348 40.800 -0.041 0.000 0.906 35 D HN 0.397 nan 8.370 nan 0.000 0.457 36 L N -0.416 120.798 121.223 -0.015 0.000 2.068 36 L HA -0.027 4.313 4.340 -0.000 0.000 0.204 36 L C 2.512 179.399 176.870 0.028 0.000 1.076 36 L CA 1.805 56.647 54.840 0.004 0.000 0.753 36 L CB -0.008 42.050 42.059 -0.003 0.000 0.910 36 L HN 0.156 nan 8.230 nan 0.000 0.439 37 R N -3.774 116.743 120.500 0.028 0.000 2.556 37 R HA 0.155 4.495 4.340 -0.000 0.000 0.276 37 R C 1.310 177.634 176.300 0.040 0.000 0.931 37 R CA 0.292 56.423 56.100 0.052 0.000 1.061 37 R CB -0.935 29.424 30.300 0.099 0.000 1.432 37 R HN -0.209 nan 8.270 nan 0.000 0.547 38 T N 1.273 115.840 114.554 0.022 0.000 3.098 38 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 38 T C 1.241 175.950 174.700 0.014 0.000 1.145 38 T CA 0.650 62.760 62.100 0.017 0.000 1.092 38 T CB -0.226 68.646 68.868 0.006 0.000 0.908 38 T HN 0.270 nan 8.240 nan 0.000 0.526 39 R N 1.728 122.238 120.500 0.016 0.000 2.134 39 R HA -0.177 4.163 4.340 -0.000 0.000 0.248 39 R C 1.546 177.855 176.300 0.014 0.000 1.143 39 R CA 1.799 57.907 56.100 0.013 0.000 0.957 39 R CB -0.326 29.984 30.300 0.016 0.000 0.867 39 R HN 0.645 nan 8.270 nan 0.000 0.441 40 E N 0.826 121.038 120.200 0.020 0.000 2.598 40 E HA 0.104 4.454 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 -0.193 56.218 56.400 0.019 0.000 1.473 40 E CB 0.742 30.456 29.700 0.023 0.000 1.398 40 E HN 0.042 nan 8.360 nan 0.000 0.431 41 S N 0.772 116.483 115.700 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 58.004 58.200 0.017 0.000 1.214 41 S CB -0.769 62.438 63.200 0.012 0.000 1.557 41 S HN 0.387 nan 8.310 nan 0.000 0.516 42 E N 2.221 122.431 120.200 0.016 0.000 2.265 42 E HA 0.102 4.452 4.350 -0.000 0.000 0.272 42 E C 0.553 177.158 176.600 0.009 0.000 1.067 42 E CA -0.269 56.137 56.400 0.011 0.000 0.900 42 E CB 0.166 29.873 29.700 0.011 0.000 1.017 42 E HN 0.390 nan 8.360 nan 0.000 0.431 43 E N 2.555 122.759 120.200 0.006 0.000 3.799 43 E HA -0.321 4.029 4.350 -0.000 0.000 0.320 43 E C 0.352 176.956 176.600 0.006 0.000 0.760 43 E CA 1.005 57.407 56.400 0.004 0.000 1.153 43 E CB -0.788 28.913 29.700 0.001 0.000 1.589 43 E HN 0.720 nan 8.360 nan 0.000 0.448 44 Q N -0.853 118.952 119.800 0.009 0.000 2.422 44 Q HA -0.233 4.107 4.340 -0.000 0.000 0.245 44 Q C -0.015 175.993 176.000 0.013 0.000 0.922 44 Q CA 1.794 57.604 55.803 0.011 0.000 1.192 44 Q CB -1.327 27.415 28.738 0.007 0.000 1.641 44 Q HN 0.543 nan 8.270 nan 0.000 0.552 45 K N 0.362 120.771 120.400 0.014 0.000 2.968 45 K HA 0.097 4.417 4.320 -0.000 0.000 0.249 45 K C 1.351 177.969 176.600 0.029 0.000 1.062 45 K CA -0.235 56.062 56.287 0.017 0.000 1.215 45 K CB 0.247 32.752 32.500 0.010 0.000 1.097 45 K HN 0.191 nan 8.250 nan 0.000 0.462 46 R N -0.167 120.352 120.500 0.033 0.000 2.127 46 R HA -0.055 4.285 4.340 -0.000 0.000 0.217 46 R C 1.526 177.855 176.300 0.050 0.000 1.074 46 R CA 0.786 56.916 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 0.228 nan 8.270 nan 0.000 0.450 47 N N 1.308 120.026 118.700 0.031 0.000 2.381 47 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 47 N C 1.751 177.283 175.510 0.036 0.000 1.025 47 N CA 0.796 53.861 53.050 0.025 0.000 0.888 47 N CB 0.097 38.593 38.487 0.014 0.000 0.965 47 N HN 0.125 nan 8.380 nan 0.000 0.438 48 R N -0.809 119.714 120.500 0.039 0.000 2.127 48 R HA 0.109 4.449 4.340 -0.000 0.000 0.217 48 R C 1.596 177.932 176.300 0.060 0.000 1.074 48 R CA 0.335 56.459 56.100 0.040 0.000 0.991 48 R CB -0.137 30.179 30.300 0.026 0.000 0.895 48 R HN 0.083 nan 8.270 nan 0.000 0.450 49 V N 2.647 122.608 119.914 0.078 0.000 3.241 49 V HA -0.158 3.962 4.120 -0.000 0.000 0.269 49 V C 1.917 178.117 176.094 0.177 0.000 1.151 49 V CA 1.267 63.635 62.300 0.113 0.000 1.158 49 V CB -0.571 31.329 31.823 0.129 0.000 0.764 49 V HN 0.323 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 4.401 4.340 -0.000 0.000 0.199 50 R C 1.847 178.226 176.300 0.131 0.000 1.018 50 R CA 1.032 57.228 56.100 0.160 0.000 1.036 50 R CB -0.803 29.541 30.300 0.073 0.000 0.899 50 R HN 0.396 nan 8.270 nan 0.000 0.473 51 G N 1.668 110.527 108.800 0.099 0.000 2.498 51 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 51 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 51 G C 1.308 176.229 174.900 0.034 0.000 1.119 51 G CA 0.342 45.480 45.100 0.063 0.000 0.766 51 G HN 0.215 nan 8.290 nan 0.000 0.552 52 I N 0.518 121.116 120.570 0.047 0.000 2.163 52 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 52 I C 2.691 178.765 176.117 -0.072 0.000 1.085 52 I CA 0.837 62.079 61.300 -0.096 0.000 1.347 52 I CB -1.239 36.722 38.000 -0.065 0.000 1.044 52 I HN 0.082 nan 8.210 nan 0.000 0.408 53 L N 0.964 122.265 121.223 0.131 0.000 2.079 53 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 53 L C 2.806 179.777 176.870 0.167 0.000 1.081 53 L CA 1.769 56.734 54.840 0.208 0.000 0.752 53 L CB -0.920 41.267 42.059 0.214 0.000 0.896 53 L HN 0.381 nan 8.230 nan 0.000 0.433 54 R N -0.798 119.753 120.500 0.086 0.000 2.189 54 R HA -0.056 4.284 4.340 -0.000 0.000 0.218 54 R C 2.065 178.357 176.300 -0.014 0.000 1.074 54 R CA 1.282 57.413 56.100 0.051 0.000 0.991 54 R CB -0.622 29.707 30.300 0.048 0.000 0.883 54 R HN 0.313 nan 8.270 nan 0.000 0.457 55 I N 1.126 121.657 120.570 -0.066 0.000 2.406 55 I HA -0.150 4.020 4.170 -0.000 0.000 0.249 55 I C 2.329 178.357 176.117 -0.148 0.000 1.122 55 I CA 0.954 62.186 61.300 -0.115 0.000 1.431 55 I CB -0.160 37.717 38.000 -0.205 0.000 1.087 55 I HN 0.081 nan 8.210 nan 0.000 0.424 56 I N 0.931 121.402 120.570 -0.165 0.000 2.179 56 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 56 I C 2.668 178.771 176.117 -0.023 0.000 1.088 56 I CA 1.431 62.708 61.300 -0.039 0.000 1.357 56 I CB -0.455 37.623 38.000 0.131 0.000 1.051 56 I HN 0.213 nan 8.210 nan 0.000 0.409 57 K N 1.396 121.674 120.400 -0.204 0.000 2.001 57 K HA -0.132 4.188 4.320 -0.000 0.000 0.214 57 K C -1.412 175.088 176.600 -0.166 0.000 1.050 57 K CA 0.994 56.976 56.287 -0.508 0.000 0.934 57 K CB -1.187 30.980 32.500 -0.555 0.000 0.718 57 K HN 0.204 nan 8.250 nan 0.000 0.443 58 P HA 0.089 nan 4.420 nan 0.000 0.276 58 P C -0.752 176.419 177.300 -0.216 0.000 1.253 58 P CA -0.179 62.867 63.100 -0.090 0.000 0.766 58 P CB 0.441 32.114 31.700 -0.045 0.000 0.845 59 C N 4.093 123.325 119.300 -0.114 0.000 2.638 59 C HA 0.003 4.463 4.460 -0.000 0.000 0.400 59 C C 2.182 177.105 174.990 -0.111 0.000 1.421 59 C CA -0.384 58.543 59.018 -0.151 0.000 1.492 59 C CB -2.322 25.461 27.740 0.073 0.000 2.372 59 C HN 0.580 nan 8.230 nan 0.000 0.618 60 N N 1.656 120.231 118.700 -0.209 0.000 2.036 60 N HA -0.130 4.610 4.740 -0.000 0.000 0.199 60 N C 0.444 176.052 175.510 0.164 0.000 1.036 60 N CA 1.639 54.610 53.050 -0.131 0.000 0.870 60 N CB -0.188 38.044 38.487 -0.424 0.000 1.055 60 N HN 0.772 nan 8.380 nan 0.000 0.436 61 H N -2.444 116.665 119.070 0.065 0.000 2.806 61 H HA 0.578 5.134 4.556 -0.000 0.000 0.367 61 H C -0.959 174.467 175.328 0.164 0.000 1.136 61 H CA -1.070 55.064 56.048 0.144 0.000 1.178 61 H CB 1.536 31.446 29.762 0.246 0.000 1.718 61 H HN -0.130 nan 8.280 nan 0.000 0.540 62 V N 4.087 124.137 119.914 0.226 0.000 2.612 62 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 62 V C -1.585 174.490 176.094 -0.033 0.000 1.059 62 V CA -0.697 61.646 62.300 0.072 0.000 0.886 62 V CB 1.684 33.529 31.823 0.037 0.000 1.007 62 V HN 0.541 nan 8.190 nan 0.000 0.426 63 L N 6.472 127.529 121.223 -0.276 0.000 2.309 63 L HA 0.860 5.200 4.340 -0.000 0.000 0.282 63 L C -0.033 176.764 176.870 -0.122 0.000 1.036 63 L CA 0.555 55.188 54.840 -0.345 0.000 0.806 63 L CB 2.198 43.663 42.059 -0.991 0.000 1.220 63 L HN 0.800 nan 8.230 nan 0.000 0.429 64 S N 5.871 121.568 115.700 -0.005 0.000 2.605 64 S HA 0.723 5.193 4.470 -0.000 0.000 0.308 64 S C -0.514 174.108 174.600 0.036 0.000 1.113 64 S CA -0.719 57.547 58.200 0.109 0.000 1.049 64 S CB 1.012 64.341 63.200 0.215 0.000 1.001 64 S HN 0.541 nan 8.310 nan 0.000 0.480 65 L N 1.889 123.127 121.223 0.025 0.000 2.335 65 L HA 0.846 5.186 4.340 -0.000 0.000 0.268 65 L C -0.091 176.823 176.870 0.074 0.000 1.016 65 L CA -0.843 54.066 54.840 0.115 0.000 0.805 65 L CB 1.750 43.988 42.059 0.299 0.000 1.311 65 L HN 0.799 nan 8.230 nan 0.000 0.456 66 S N 0.659 116.444 115.700 0.141 0.000 2.626 66 S HA 0.724 5.194 4.470 -0.000 0.000 0.275 66 S C -0.995 173.681 174.600 0.126 0.000 1.175 66 S CA -0.761 57.427 58.200 -0.019 0.000 0.982 66 S CB 1.016 64.197 63.200 -0.032 0.000 1.093 66 S HN 0.533 nan 8.310 nan 0.000 0.472 67 F N -0.049 119.891 119.950 -0.015 0.000 2.619 67 F HA 0.945 5.472 4.527 -0.000 0.000 0.308 67 F C -3.315 172.490 175.800 0.008 0.000 1.097 67 F CA -2.127 55.877 58.000 0.007 0.000 0.953 67 F CB 1.479 40.494 39.000 0.024 0.000 1.287 67 F HN 0.401 nan 8.300 nan 0.000 0.446 68 P HA 0.714 nan 4.420 nan 0.000 0.285 68 P C -1.269 176.119 177.300 0.146 0.000 1.280 68 P CA -0.520 62.636 63.100 0.094 0.000 0.862 68 P CB 3.002 34.810 31.700 0.180 0.000 1.153 69 I N -2.753 117.856 120.570 0.065 0.000 2.827 69 I HA 0.569 4.739 4.170 -0.000 0.000 0.298 69 I C -0.732 175.329 176.117 -0.094 0.000 1.235 69 I CA -1.442 59.866 61.300 0.013 0.000 1.021 69 I CB 3.067 41.060 38.000 -0.011 0.000 1.259 69 I HN 0.153 nan 8.210 nan 0.000 0.427 70 R N 5.099 125.467 120.500 -0.219 0.000 2.230 70 R HA 0.437 4.777 4.340 -0.000 0.000 0.337 70 R C -0.488 175.629 176.300 -0.305 0.000 1.063 70 R CA -0.603 55.201 56.100 -0.492 0.000 0.935 70 R CB 0.650 30.534 30.300 -0.694 0.000 1.121 70 R HN 0.764 nan 8.270 nan 0.000 0.486 71 R N 2.751 123.118 120.500 -0.221 0.000 2.697 71 R HA -0.091 4.249 4.340 -0.000 0.000 0.265 71 R C 0.475 176.685 176.300 -0.149 0.000 1.009 71 R CA -0.134 55.900 56.100 -0.111 0.000 1.099 71 R CB 0.385 30.650 30.300 -0.059 0.000 0.965 71 R HN 0.606 nan 8.270 nan 0.000 0.428 72 D N 1.457 121.803 120.400 -0.090 0.000 2.244 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 72 D C 0.551 176.792 176.300 -0.098 0.000 1.006 72 D CA 1.713 55.661 54.000 -0.086 0.000 0.888 72 D CB -0.114 40.658 40.800 -0.046 0.000 0.912 72 D HN 0.607 nan 8.370 nan 0.000 0.452 73 D N -0.776 119.567 120.400 -0.095 0.000 3.032 73 D HA 0.135 4.775 4.640 -0.000 0.000 0.241 73 D C 1.347 177.576 176.300 -0.119 0.000 1.196 73 D CA 0.399 54.350 54.000 -0.083 0.000 0.927 73 D CB -0.375 40.391 40.800 -0.057 0.000 1.129 73 D HN 0.238 nan 8.370 nan 0.000 0.458 74 G N 1.423 110.114 108.800 -0.183 0.000 2.279 74 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.269 74 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.269 74 G C 0.679 175.284 174.900 -0.491 0.000 0.992 74 G CA 1.246 46.170 45.100 -0.293 0.000 0.656 74 G HN 0.717 nan 8.290 nan 0.000 0.551 75 S N -0.938 114.583 115.700 -0.297 0.000 2.634 75 S HA 0.584 5.054 4.470 -0.000 0.000 0.261 75 S C 0.028 174.445 174.600 -0.305 0.000 1.271 75 S CA -0.585 57.539 58.200 -0.127 0.000 0.985 75 S CB 1.152 64.362 63.200 0.016 0.000 0.968 75 S HN 0.385 nan 8.310 nan 0.000 0.568 76 W N 0.590 121.887 121.300 -0.004 0.000 2.475 76 W HA 0.482 5.142 4.660 -0.000 0.000 0.317 76 W C 0.198 176.708 176.519 -0.014 0.000 1.046 76 W CA -0.398 56.943 57.345 -0.007 0.000 1.215 76 W CB 1.458 30.913 29.460 -0.009 0.000 1.335 76 W HN 0.789 nan 8.180 nan 0.000 0.471 77 E N 1.855 122.130 120.200 0.124 0.000 2.227 77 E HA 0.436 4.786 4.350 -0.000 0.000 0.268 77 E C -1.203 175.405 176.600 0.014 0.000 0.907 77 E CA -0.574 55.862 56.400 0.061 0.000 0.786 77 E CB 2.686 32.412 29.700 0.043 0.000 1.191 77 E HN 0.287 nan 8.360 nan 0.000 0.411 78 V N 2.324 122.212 119.914 -0.044 0.000 2.326 78 V HA 0.453 4.573 4.120 -0.000 0.000 0.281 78 V C -0.422 175.505 176.094 -0.279 0.000 1.015 78 V CA -0.816 61.404 62.300 -0.133 0.000 0.823 78 V CB 0.413 32.193 31.823 -0.071 0.000 1.009 78 V HN 0.502 nan 8.190 nan 0.000 0.436 79 I N 5.262 125.511 120.570 -0.535 0.000 2.720 79 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 79 I C 0.673 176.274 176.117 -0.861 0.000 1.090 79 I CA 0.362 61.222 61.300 -0.733 0.000 1.384 79 I CB 1.007 38.403 38.000 -1.006 0.000 1.420 79 I HN 0.957 nan 8.210 nan 0.000 0.575 80 E N 3.591 123.450 120.200 -0.568 0.000 2.238 80 E HA 0.833 5.183 4.350 -0.000 0.000 0.267 80 E C -0.679 175.642 176.600 -0.466 0.000 0.887 80 E CA -1.048 55.087 56.400 -0.442 0.000 0.769 80 E CB 2.152 31.662 29.700 -0.316 0.000 1.187 80 E HN 0.683 nan 8.360 nan 0.000 0.416 81 G N 1.341 109.889 108.800 -0.421 0.000 2.687 81 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 81 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 81 G C -1.875 172.681 174.900 -0.573 0.000 1.420 81 G CA -0.788 44.040 45.100 -0.453 0.000 0.796 81 G HN 0.458 nan 8.290 nan 0.000 0.485 82 Y N -1.313 119.084 120.300 0.162 0.000 2.597 82 Y HA 0.830 5.380 4.550 -0.000 0.000 0.340 82 Y C -0.062 175.896 175.900 0.096 0.000 1.097 82 Y CA -1.151 56.998 58.100 0.081 0.000 1.037 82 Y CB 2.783 41.255 38.460 0.019 0.000 1.305 82 Y HN 0.708 nan 8.280 nan 0.000 0.463 83 R N 1.221 121.789 120.500 0.113 0.000 2.508 83 R HA 0.855 5.195 4.340 -0.000 0.000 0.283 83 R C -2.087 174.182 176.300 -0.052 0.000 1.120 83 R CA -0.342 55.777 56.100 0.032 0.000 0.958 83 R CB 1.375 31.629 30.300 -0.075 0.000 1.215 83 R HN 0.925 nan 8.270 nan 0.000 0.427 84 A N 3.603 126.462 122.820 0.064 0.000 2.355 84 A HA 0.629 4.949 4.320 -0.000 0.000 0.324 84 A C -1.163 176.522 177.584 0.169 0.000 1.117 84 A CA -0.685 51.416 52.037 0.106 0.000 0.785 84 A CB 1.640 20.677 19.000 0.061 0.000 1.254 84 A HN 0.718 nan 8.150 nan 0.000 0.453 85 Q N 0.631 120.561 119.800 0.216 0.000 2.363 85 Q HA 0.240 4.580 4.340 -0.000 0.000 0.265 85 Q C 0.146 176.174 176.000 0.046 0.000 1.032 85 Q CA -0.396 55.488 55.803 0.134 0.000 0.746 85 Q CB 1.530 30.343 28.738 0.124 0.000 1.237 85 Q HN 1.003 nan 8.270 nan 0.000 0.475 86 H N 1.707 120.764 119.070 -0.022 0.000 2.326 86 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 86 H C 0.129 175.425 175.328 -0.052 0.000 1.081 86 H CA 1.500 57.522 56.048 -0.042 0.000 1.334 86 H CB 0.660 30.382 29.762 -0.068 0.000 1.385 86 H HN 0.401 nan 8.280 nan 0.000 0.504 87 S N -1.173 114.579 115.700 0.085 0.000 2.536 87 S HA 0.285 4.755 4.470 -0.000 0.000 0.271 87 S C -0.825 173.785 174.600 0.017 0.000 1.134 87 S CA -0.784 57.474 58.200 0.095 0.000 0.897 87 S CB 1.929 65.381 63.200 0.419 0.000 1.094 87 S HN 0.432 nan 8.310 nan 0.000 0.473 88 Q N 1.920 121.693 119.800 -0.044 0.000 2.157 88 Q HA 0.217 4.557 4.340 -0.000 0.000 0.229 88 Q C 1.095 177.013 176.000 -0.136 0.000 0.827 88 Q CA -0.307 55.429 55.803 -0.112 0.000 1.055 88 Q CB 0.220 28.879 28.738 -0.132 0.000 1.157 88 Q HN 0.820 nan 8.270 nan 0.000 0.482 89 H N -0.959 118.017 119.070 -0.156 0.000 2.543 89 H HA 0.098 4.654 4.556 -0.000 0.000 0.286 89 H C -0.089 175.127 175.328 -0.186 0.000 1.037 89 H CA 0.680 56.551 56.048 -0.296 0.000 1.250 89 H CB 0.392 29.901 29.762 -0.422 0.000 1.373 89 H HN -0.108 nan 8.280 nan 0.000 0.580 90 R N 1.473 121.519 120.500 -0.757 0.000 2.514 90 R HA 0.149 4.489 4.340 -0.000 0.000 0.296 90 R C 0.825 176.962 176.300 -0.272 0.000 1.012 90 R CA 0.329 56.096 56.100 -0.555 0.000 0.897 90 R CB 1.131 31.011 30.300 -0.699 0.000 1.184 90 R HN 0.311 nan 8.270 nan 0.000 0.440 91 T N 1.049 115.514 114.554 -0.149 0.000 2.217 91 T HA -0.133 4.217 4.350 -0.000 0.000 0.206 91 T C -1.427 173.214 174.700 -0.099 0.000 1.634 91 T CA 0.580 62.631 62.100 -0.081 0.000 1.183 91 T CB -1.378 67.488 68.868 -0.004 0.000 0.861 91 T HN 0.417 nan 8.240 nan 0.000 0.392 92 P HA 0.311 nan 4.420 nan 0.000 0.261 92 P C -0.375 176.690 177.300 -0.392 0.000 1.203 92 P CA -0.474 62.438 63.100 -0.312 0.000 0.767 92 P CB -0.203 31.121 31.700 -0.627 0.000 0.785 93 C N 4.803 123.929 119.300 -0.289 0.000 2.662 93 C HA 0.286 4.746 4.460 -0.000 0.000 0.420 93 C C 0.941 175.697 174.990 -0.391 0.000 1.314 93 C CA 0.333 59.211 59.018 -0.235 0.000 1.963 93 C CB -0.874 26.788 27.740 -0.130 0.000 2.686 93 C HN 0.463 nan 8.230 nan 0.000 0.609 94 K N 1.014 121.198 120.400 -0.361 0.000 2.318 94 K HA 0.774 5.094 4.320 -0.000 0.000 0.249 94 K C -0.282 176.203 176.600 -0.192 0.000 0.942 94 K CA 0.061 56.083 56.287 -0.441 0.000 0.808 94 K CB 1.600 33.772 32.500 -0.548 0.000 1.189 94 K HN 1.075 nan 8.250 nan 0.000 0.428 95 G N 0.482 109.194 108.800 -0.148 0.000 2.384 95 G HA2 0.414 4.374 3.960 -0.000 0.000 0.300 95 G HA3 0.414 4.374 3.960 -0.000 0.000 0.300 95 G C -0.747 174.134 174.900 -0.032 0.000 1.582 95 G CA -0.424 44.638 45.100 -0.063 0.000 0.875 95 G HN 0.733 nan 8.290 nan 0.000 0.628 96 G N -1.090 107.707 108.800 -0.006 0.000 2.616 96 G HA2 0.597 4.557 3.960 -0.000 0.000 0.268 96 G HA3 0.597 4.557 3.960 -0.000 0.000 0.268 96 G C -0.292 174.641 174.900 0.055 0.000 1.213 96 G CA -0.656 44.451 45.100 0.012 0.000 0.926 96 G HN 0.751 nan 8.290 nan 0.000 0.523 97 I N 0.171 120.776 120.570 0.060 0.000 2.439 97 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 97 I C 0.044 176.199 176.117 0.063 0.000 1.021 97 I CA -0.570 60.803 61.300 0.121 0.000 1.091 97 I CB 2.007 40.110 38.000 0.172 0.000 1.242 97 I HN 0.380 nan 8.210 nan 0.000 0.439 98 R N 6.412 126.990 120.500 0.129 0.000 2.393 98 R HA 0.434 4.774 4.340 -0.000 0.000 0.310 98 R C -1.595 174.890 176.300 0.308 0.000 0.968 98 R CA -0.445 55.736 56.100 0.136 0.000 0.867 98 R CB 1.097 31.465 30.300 0.113 0.000 1.124 98 R HN 0.556 nan 8.270 nan 0.000 0.450 99 Y N 2.940 123.237 120.300 -0.006 0.000 2.717 99 Y HA 0.279 4.829 4.550 -0.000 0.000 0.329 99 Y C 0.002 175.910 175.900 0.014 0.000 1.017 99 Y CA -0.641 57.444 58.100 -0.027 0.000 1.275 99 Y CB 1.608 40.054 38.460 -0.023 0.000 1.109 99 Y HN 0.506 nan 8.280 nan 0.000 0.511 100 S N 1.344 117.136 115.700 0.153 0.000 2.535 100 S HA 0.225 4.695 4.470 -0.000 0.000 0.272 100 S C -0.555 174.102 174.600 0.094 0.000 1.149 100 S CA -0.786 57.487 58.200 0.122 0.000 0.888 100 S CB 1.228 64.503 63.200 0.125 0.000 1.110 100 S HN 0.453 nan 8.310 nan 0.000 0.463 101 T N 3.833 118.437 114.554 0.084 0.000 4.104 101 T HA 0.340 4.690 4.350 -0.000 0.000 0.285 101 T C -0.265 174.483 174.700 0.080 0.000 1.346 101 T CA 0.148 62.292 62.100 0.073 0.000 1.158 101 T CB -0.867 68.039 68.868 0.063 0.000 1.290 101 T HN 0.740 nan 8.240 nan 0.000 0.975 102 D N -1.517 118.943 120.400 0.099 0.000 3.531 102 D HA -0.096 4.544 4.640 -0.000 0.000 0.443 102 D C 0.253 176.629 176.300 0.127 0.000 0.722 102 D CA -0.433 53.628 54.000 0.101 0.000 0.931 102 D CB -1.367 39.489 40.800 0.093 0.000 1.666 102 D HN 0.452 nan 8.370 nan 0.000 0.244 103 V N 0.879 120.881 119.914 0.146 0.000 2.673 103 V HA 0.685 4.805 4.120 -0.000 0.000 0.303 103 V C 0.454 176.627 176.094 0.130 0.000 1.046 103 V CA 0.151 62.548 62.300 0.161 0.000 1.126 103 V CB 0.874 32.819 31.823 0.203 0.000 0.934 103 V HN 0.625 nan 8.190 nan 0.000 0.487 104 S N 1.919 117.609 115.700 -0.017 0.000 2.556 104 S HA 0.530 5.000 4.470 -0.000 0.000 0.271 104 S C 0.298 174.629 174.600 -0.449 0.000 1.135 104 S CA -0.211 57.835 58.200 -0.256 0.000 0.858 104 S CB 1.530 64.667 63.200 -0.104 0.000 1.114 104 S HN 0.744 nan 8.310 nan 0.000 0.468 105 V N 1.498 120.969 119.914 -0.740 0.000 2.439 105 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 105 V C 2.006 177.890 176.094 -0.349 0.000 1.074 105 V CA 2.419 64.389 62.300 -0.550 0.000 1.076 105 V CB -0.869 30.683 31.823 -0.451 0.000 0.664 105 V HN 0.903 nan 8.190 nan 0.000 0.461 106 D N -0.621 119.572 120.400 -0.344 0.000 2.149 106 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 106 D C 2.117 178.234 176.300 -0.305 0.000 0.972 106 D CA 1.238 54.984 54.000 -0.424 0.000 0.835 106 D CB 0.026 40.535 40.800 -0.486 0.000 0.966 106 D HN 0.638 nan 8.370 nan 0.000 0.476 107 E N 1.375 121.453 120.200 -0.204 0.000 2.031 107 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 107 E C 2.406 178.719 176.600 -0.478 0.000 0.994 107 E CA 1.781 57.883 56.400 -0.496 0.000 0.800 107 E CB 0.091 29.756 29.700 -0.059 0.000 0.752 107 E HN 0.147 nan 8.360 nan 0.000 0.447 108 V N -0.386 119.385 119.914 -0.238 0.000 2.287 108 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 108 V C 2.275 178.297 176.094 -0.120 0.000 1.053 108 V CA 2.091 64.310 62.300 -0.134 0.000 1.027 108 V CB -0.820 30.980 31.823 -0.038 0.000 0.646 108 V HN 0.142 nan 8.190 nan 0.000 0.447 109 K N 0.930 121.249 120.400 -0.134 0.000 2.074 109 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 109 K C 2.416 179.030 176.600 0.024 0.000 1.048 109 K CA 1.786 58.045 56.287 -0.046 0.000 0.926 109 K CB -0.549 31.898 32.500 -0.089 0.000 0.713 109 K HN 0.649 nan 8.250 nan 0.000 0.444 110 A N 1.403 124.191 122.820 -0.054 0.000 1.840 110 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 110 A C 2.147 179.712 177.584 -0.031 0.000 1.198 110 A CA 1.059 53.111 52.037 0.026 0.000 0.608 110 A CB -0.704 18.246 19.000 -0.084 0.000 0.839 110 A HN 0.147 nan 8.150 nan 0.000 0.443 111 L N -0.450 120.664 121.223 -0.181 0.000 2.079 111 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 111 L C 3.033 179.885 176.870 -0.030 0.000 1.081 111 L CA 1.146 55.931 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 0.453 nan 8.230 nan 0.000 0.433 112 A N -1.080 121.728 122.820 -0.021 0.000 2.024 112 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 112 A C 2.543 180.091 177.584 -0.060 0.000 1.164 112 A CA 2.069 54.109 52.037 0.004 0.000 0.643 112 A CB -0.513 18.526 19.000 0.064 0.000 0.806 112 A HN 0.381 nan 8.150 nan 0.000 0.451 113 S N -0.881 114.773 115.700 -0.077 0.000 2.345 113 S HA -0.098 4.372 4.470 -0.000 0.000 0.219 113 S C 1.891 176.301 174.600 -0.315 0.000 1.031 113 S CA 1.249 59.211 58.200 -0.397 0.000 0.984 113 S CB -0.452 62.748 63.200 -0.000 0.000 0.874 113 S HN 0.458 nan 8.310 nan 0.000 0.451 114 L N 1.940 123.198 121.223 0.059 0.000 2.010 114 L HA -0.147 4.193 4.340 -0.000 0.000 0.219 114 L C 2.447 179.325 176.870 0.013 0.000 1.077 114 L CA 2.052 57.011 54.840 0.199 0.000 0.773 114 L CB -0.582 41.593 42.059 0.193 0.000 0.892 114 L HN 0.333 nan 8.230 nan 0.000 0.436 115 M N -0.828 118.739 119.600 -0.055 0.000 2.195 115 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 115 M C 2.389 178.613 176.300 -0.128 0.000 1.066 115 M CA 2.369 57.626 55.300 -0.071 0.000 1.089 115 M CB -1.466 31.100 32.600 -0.056 0.000 1.377 115 M HN 0.683 nan 8.290 nan 0.000 0.411 116 T N -1.509 112.867 114.554 -0.297 0.000 2.857 116 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 116 T C 1.668 176.211 174.700 -0.262 0.000 1.048 116 T CA 1.062 62.983 62.100 -0.299 0.000 1.139 116 T CB -0.399 68.232 68.868 -0.394 0.000 0.874 116 T HN 0.287 nan 8.240 nan 0.000 0.455 117 Y N 1.685 121.967 120.300 -0.031 0.000 2.220 117 Y HA 0.237 4.787 4.550 -0.000 0.000 0.291 117 Y C 2.673 178.515 175.900 -0.096 0.000 1.129 117 Y CA 0.676 58.749 58.100 -0.046 0.000 1.161 117 Y CB -0.607 37.824 38.460 -0.048 0.000 0.997 117 Y HN 0.252 nan 8.280 nan 0.000 0.522 118 K N -0.151 120.260 120.400 0.018 0.000 2.026 118 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 118 K C 2.089 178.675 176.600 -0.024 0.000 1.048 118 K CA 1.823 58.096 56.287 -0.022 0.000 0.929 118 K CB -0.498 31.989 32.500 -0.022 0.000 0.713 118 K HN 0.317 nan 8.250 nan 0.000 0.439 119 C N 0.490 119.770 119.300 -0.034 0.000 2.432 119 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 119 C C 2.906 177.860 174.990 -0.061 0.000 1.249 119 C CA 0.901 59.881 59.018 -0.063 0.000 1.725 119 C CB -1.012 26.694 27.740 -0.058 0.000 2.028 119 C HN 0.680 nan 8.230 nan 0.000 0.477 120 A N 0.141 122.960 122.820 -0.002 0.000 1.908 120 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 120 A C 2.297 179.886 177.584 0.009 0.000 1.181 120 A CA 2.117 54.172 52.037 0.029 0.000 0.627 120 A CB -0.808 18.255 19.000 0.104 0.000 0.818 120 A HN 0.365 nan 8.150 nan 0.000 0.445 121 V N 0.210 120.128 119.914 0.007 0.000 2.252 121 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 121 V C 2.233 178.330 176.094 0.004 0.000 1.056 121 V CA 2.179 64.477 62.300 -0.002 0.000 1.022 121 V CB -0.710 31.114 31.823 0.001 0.000 0.641 121 V HN 0.666 nan 8.190 nan 0.000 0.445 122 V N -2.273 117.644 119.914 0.005 0.000 3.337 122 V HA 0.249 4.369 4.120 -0.000 0.000 0.343 122 V C 0.228 176.299 176.094 -0.038 0.000 1.302 122 V CA -0.255 62.046 62.300 0.003 0.000 1.268 122 V CB -1.105 30.719 31.823 0.002 0.000 1.185 122 V HN 0.651 nan 8.190 nan 0.000 0.447 123 D N 0.032 120.401 120.400 -0.052 0.000 2.740 123 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 123 D C -0.024 176.150 176.300 -0.211 0.000 1.194 123 D CA 0.832 54.784 54.000 -0.080 0.000 0.673 123 D CB -0.763 40.026 40.800 -0.018 0.000 0.995 123 D HN 0.511 nan 8.370 nan 0.000 0.411 124 V N 2.197 121.898 119.914 -0.354 0.000 2.347 124 V HA 0.209 4.329 4.120 -0.000 0.000 0.280 124 V C -1.390 174.212 176.094 -0.820 0.000 1.021 124 V CA -1.246 60.573 62.300 -0.802 0.000 0.847 124 V CB 1.823 33.263 31.823 -0.639 0.000 0.990 124 V HN 0.016 nan 8.190 nan 0.000 0.444 125 P HA 0.101 nan 4.420 nan 0.000 0.235 125 P C -0.676 176.216 177.300 -0.679 0.000 1.670 125 P CA 0.617 63.304 63.100 -0.688 0.000 1.017 125 P CB -0.576 30.838 31.700 -0.477 0.000 1.945 126 F N -0.449 119.276 119.950 -0.375 0.000 2.613 126 F HA 0.541 5.068 4.527 -0.000 0.000 0.310 126 F C 1.063 176.688 175.800 -0.293 0.000 1.085 126 F CA -1.397 56.385 58.000 -0.364 0.000 0.945 126 F CB 2.206 40.988 39.000 -0.364 0.000 1.298 126 F HN -0.042 nan 8.300 nan 0.000 0.455 127 G N 0.276 109.047 108.800 -0.049 0.000 2.476 127 G HA2 0.495 4.455 3.960 -0.000 0.000 0.286 127 G HA3 0.495 4.455 3.960 -0.000 0.000 0.286 127 G C -0.382 174.507 174.900 -0.017 0.000 1.177 127 G CA -0.589 44.487 45.100 -0.039 0.000 0.870 127 G HN 0.862 nan 8.290 nan 0.000 0.528 128 G N -1.011 107.791 108.800 0.004 0.000 2.395 128 G HA2 0.703 4.663 3.960 -0.000 0.000 0.283 128 G HA3 0.703 4.663 3.960 -0.000 0.000 0.283 128 G C -0.227 174.680 174.900 0.013 0.000 1.178 128 G CA 0.523 45.603 45.100 -0.032 0.000 0.837 128 G HN 1.226 nan 8.290 nan 0.000 0.518 129 A N 1.386 124.202 122.820 -0.007 0.000 2.609 129 A HA 0.933 5.253 4.320 -0.000 0.000 0.291 129 A C -0.811 176.787 177.584 0.023 0.000 1.096 129 A CA -0.811 51.243 52.037 0.029 0.000 0.684 129 A CB 2.463 21.474 19.000 0.018 0.000 1.282 129 A HN 0.888 nan 8.150 nan 0.000 0.412 130 K N -0.694 119.737 120.400 0.052 0.000 2.598 130 K HA 0.736 5.056 4.320 -0.000 0.000 0.271 130 K C -1.285 175.371 176.600 0.093 0.000 0.947 130 K CA 0.547 56.864 56.287 0.050 0.000 0.854 130 K CB 1.796 34.306 32.500 0.017 0.000 1.401 130 K HN 1.822 nan 8.250 nan 0.000 0.415 131 A N 1.099 123.997 122.820 0.130 0.000 2.430 131 A HA 0.946 5.266 4.320 -0.000 0.000 0.300 131 A C -0.774 176.933 177.584 0.204 0.000 1.124 131 A CA -0.437 51.729 52.037 0.214 0.000 0.766 131 A CB 1.867 21.068 19.000 0.335 0.000 1.328 131 A HN 0.866 nan 8.150 nan 0.000 0.424 132 G N -0.697 108.247 108.800 0.239 0.000 2.753 132 G HA2 0.553 4.513 3.960 -0.000 0.000 0.295 132 G HA3 0.553 4.513 3.960 -0.000 0.000 0.295 132 G C -1.810 173.115 174.900 0.041 0.000 1.437 132 G CA -0.276 44.937 45.100 0.188 0.000 1.094 132 G HN 0.954 nan 8.290 nan 0.000 0.540 133 V N 2.391 122.238 119.914 -0.111 0.000 2.313 133 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 133 V C 0.623 176.566 176.094 -0.253 0.000 1.017 133 V CA -0.891 61.174 62.300 -0.392 0.000 0.823 133 V CB 1.450 32.771 31.823 -0.836 0.000 1.010 133 V HN 0.774 nan 8.190 nan 0.000 0.443 134 K N 4.845 125.124 120.400 -0.200 0.000 1.985 134 K HA 0.247 4.567 4.320 -0.000 0.000 0.234 134 K C -0.760 175.759 176.600 -0.134 0.000 1.140 134 K CA 0.238 56.471 56.287 -0.090 0.000 1.141 134 K CB -0.294 32.181 32.500 -0.041 0.000 1.165 134 K HN 0.545 nan 8.250 nan 0.000 0.301 135 I N 1.865 122.363 120.570 -0.121 0.000 3.006 135 I HA 0.208 4.378 4.170 -0.000 0.000 0.306 135 I C -1.548 174.602 176.117 0.055 0.000 1.250 135 I CA -0.756 60.481 61.300 -0.104 0.000 0.996 135 I CB 2.168 39.911 38.000 -0.428 0.000 1.261 135 I HN 0.386 nan 8.210 nan 0.000 0.442 136 N N 6.150 124.982 118.700 0.222 0.000 2.564 136 N HA 0.419 5.158 4.740 -0.000 0.000 0.248 136 N C -2.365 173.352 175.510 0.345 0.000 0.986 136 N CA -2.128 51.056 53.050 0.224 0.000 0.921 136 N CB 2.201 40.781 38.487 0.156 0.000 1.136 136 N HN 0.212 nan 8.380 nan 0.000 0.509 137 P HA -0.186 nan 4.420 nan 0.000 0.217 137 P C 1.074 178.548 177.300 0.289 0.000 1.148 137 P CA 1.301 64.594 63.100 0.322 0.000 0.834 137 P CB 0.436 32.291 31.700 0.258 0.000 0.783 138 K N -0.769 119.744 120.400 0.188 0.000 2.103 138 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 138 K C 1.228 177.859 176.600 0.053 0.000 1.048 138 K CA 1.174 57.526 56.287 0.109 0.000 0.930 138 K CB -1.112 31.431 32.500 0.072 0.000 0.716 138 K HN 0.255 nan 8.250 nan 0.000 0.444 139 N N 0.054 118.754 118.700 -0.000 0.000 2.515 139 N HA -0.035 4.705 4.740 -0.000 0.000 0.191 139 N C -0.323 174.849 175.510 -0.564 0.000 1.182 139 N CA 0.436 53.305 53.050 -0.302 0.000 0.879 139 N CB -0.020 38.179 38.487 -0.480 0.000 0.984 139 N HN 0.228 nan 8.380 nan 0.000 0.453 140 Y N -1.235 119.080 120.300 0.025 0.000 2.512 140 Y HA 0.301 4.851 4.550 -0.000 0.000 0.348 140 Y C 0.720 176.643 175.900 0.039 0.000 0.990 140 Y CA -1.251 56.861 58.100 0.021 0.000 1.033 140 Y CB 1.278 39.749 38.460 0.019 0.000 1.259 140 Y HN -0.298 nan 8.280 nan 0.000 0.461 141 T N 0.211 114.867 114.554 0.171 0.000 2.899 141 T HA 0.039 4.389 4.350 -0.000 0.000 0.295 141 T C 0.889 175.679 174.700 0.150 0.000 1.033 141 T CA -0.427 61.745 62.100 0.120 0.000 1.084 141 T CB 0.510 69.416 68.868 0.064 0.000 0.979 141 T HN 0.721 nan 8.240 nan 0.000 0.532 142 D N 2.656 123.149 120.400 0.154 0.000 2.158 142 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 142 D C 1.826 178.193 176.300 0.112 0.000 0.995 142 D CA 1.051 55.182 54.000 0.219 0.000 0.846 142 D CB -0.186 40.758 40.800 0.241 0.000 0.941 142 D HN 0.660 nan 8.370 nan 0.000 0.456 143 N N 1.036 119.763 118.700 0.045 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 -0.097 0.000 1.024 143 N CA 0.882 53.902 53.050 -0.049 0.000 0.852 143 N CB 0.150 38.620 38.487 -0.027 0.000 1.003 143 N HN 0.279 nan 8.380 nan 0.000 0.424 144 E N 0.325 120.515 120.200 -0.016 0.000 2.150 144 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 144 E C 2.107 178.665 176.600 -0.070 0.000 0.985 144 E CA 0.429 56.821 56.400 -0.012 0.000 0.814 144 E CB 0.103 29.880 29.700 0.128 0.000 0.752 144 E HN 0.360 nan 8.360 nan 0.000 0.466 145 L N 0.655 121.868 121.223 -0.016 0.000 2.109 145 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 145 L C 2.592 179.331 176.870 -0.218 0.000 1.086 145 L CA 1.090 55.956 54.840 0.044 0.000 0.760 145 L CB -0.221 42.043 42.059 0.341 0.000 0.910 145 L HN 0.169 nan 8.230 nan 0.000 0.437 146 E N 0.557 120.282 120.200 -0.792 0.000 2.051 146 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 146 E C 2.140 178.365 176.600 -0.626 0.000 0.991 146 E CA 1.175 56.651 56.400 -1.541 0.000 0.799 146 E CB 0.158 28.919 29.700 -1.566 0.000 0.748 146 E HN 0.345 nan 8.360 nan 0.000 0.449 147 K N 0.330 120.513 120.400 -0.362 0.000 2.032 147 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 147 K C 2.287 178.836 176.600 -0.085 0.000 1.048 147 K CA 1.684 57.860 56.287 -0.186 0.000 0.927 147 K CB -0.252 32.172 32.500 -0.127 0.000 0.712 147 K HN 0.263 nan 8.250 nan 0.000 0.441 148 I N 1.267 121.797 120.570 -0.066 0.000 2.163 148 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 148 I C 2.821 178.998 176.117 0.100 0.000 1.085 148 I CA 1.848 63.173 61.300 0.042 0.000 1.347 148 I CB -0.917 37.003 38.000 -0.133 0.000 1.044 148 I HN 0.398 nan 8.210 nan 0.000 0.408 149 T N -0.513 114.118 114.554 0.129 0.000 2.746 149 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 149 T C 1.986 176.812 174.700 0.210 0.000 1.039 149 T CA 1.048 63.334 62.100 0.311 0.000 1.142 149 T CB -0.405 68.786 68.868 0.537 0.000 0.866 149 T HN 0.336 nan 8.240 nan 0.000 0.444 150 R N 1.052 121.588 120.500 0.060 0.000 2.066 150 R HA 0.115 4.455 4.340 -0.000 0.000 0.232 150 R C 3.012 179.299 176.300 -0.022 0.000 1.131 150 R CA 1.208 57.319 56.100 0.019 0.000 0.955 150 R CB -0.310 29.956 30.300 -0.056 0.000 0.851 150 R HN 0.436 nan 8.270 nan 0.000 0.432 151 R N 0.129 120.602 120.500 -0.045 0.000 2.081 151 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 151 R C 2.184 178.291 176.300 -0.322 0.000 1.131 151 R CA 1.369 57.401 56.100 -0.114 0.000 0.960 151 R CB -0.517 29.782 30.300 -0.001 0.000 0.856 151 R HN 0.146 nan 8.270 nan 0.000 0.436 152 F N 2.087 121.688 119.950 -0.581 0.000 2.095 152 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 152 F C 2.099 177.704 175.800 -0.325 0.000 1.104 152 F CA 1.765 59.327 58.000 -0.730 0.000 1.232 152 F CB -0.605 38.171 39.000 -0.373 0.000 0.987 152 F HN -0.114 nan 8.300 nan 0.000 0.475 153 T N 1.239 115.696 114.554 -0.162 0.000 2.708 153 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 153 T C 2.121 176.734 174.700 -0.144 0.000 1.037 153 T CA 1.788 63.798 62.100 -0.150 0.000 1.146 153 T CB -0.259 68.626 68.868 0.028 0.000 0.865 153 T HN 0.157 nan 8.240 nan 0.000 0.435 154 M N 1.214 120.744 119.600 -0.117 0.000 2.082 154 M HA -0.108 4.372 4.480 -0.000 0.000 0.258 154 M C 2.279 178.510 176.300 -0.115 0.000 1.069 154 M CA 1.557 56.803 55.300 -0.090 0.000 1.102 154 M CB -1.051 31.499 32.600 -0.082 0.000 1.336 154 M HN 0.227 nan 8.290 nan 0.000 0.404 155 E N 0.245 120.323 120.200 -0.203 0.000 2.031 155 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 155 E C 2.182 178.684 176.600 -0.163 0.000 0.994 155 E CA 0.979 57.268 56.400 -0.185 0.000 0.800 155 E CB -0.799 28.742 29.700 -0.265 0.000 0.752 155 E HN 0.306 nan 8.360 nan 0.000 0.447 156 L N 1.126 122.164 121.223 -0.307 0.000 2.013 156 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 156 L C 2.347 179.214 176.870 -0.005 0.000 1.073 156 L CA 2.063 56.776 54.840 -0.213 0.000 0.753 156 L CB -1.128 40.685 42.059 -0.410 0.000 0.890 156 L HN 0.106 nan 8.230 nan 0.000 0.432 157 A N -1.024 121.790 122.820 -0.010 0.000 1.877 157 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 157 A C 2.290 179.909 177.584 0.059 0.000 1.186 157 A CA 1.935 54.022 52.037 0.084 0.000 0.620 157 A CB -0.483 18.594 19.000 0.129 0.000 0.822 157 A HN 0.443 nan 8.150 nan 0.000 0.443 158 K N -0.610 119.803 120.400 0.022 0.000 2.280 158 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 158 K C 0.774 177.399 176.600 0.043 0.000 1.047 158 K CA 1.048 57.348 56.287 0.022 0.000 0.942 158 K CB 0.031 32.533 32.500 0.003 0.000 0.739 158 K HN 0.191 nan 8.250 nan 0.000 0.457 159 K N -0.404 120.052 120.400 0.092 0.000 2.399 159 K HA 0.120 4.440 4.320 -0.000 0.000 0.204 159 K C 0.375 177.035 176.600 0.099 0.000 1.023 159 K CA 0.337 56.718 56.287 0.156 0.000 1.127 159 K CB 1.159 33.812 32.500 0.256 0.000 0.856 159 K HN 0.285 nan 8.250 nan 0.000 0.514 160 G N 1.594 110.386 108.800 -0.012 0.000 2.248 160 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.263 160 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.263 160 G C -0.023 174.567 174.900 -0.518 0.000 1.082 160 G CA -0.275 44.689 45.100 -0.227 0.000 0.863 160 G HN 0.308 nan 8.290 nan 0.000 0.495 161 F N -0.854 119.072 119.950 -0.039 0.000 2.791 161 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 161 F C 1.352 177.092 175.800 -0.101 0.000 1.134 161 F CA -0.482 57.481 58.000 -0.061 0.000 1.222 161 F CB 0.671 39.629 39.000 -0.071 0.000 1.034 161 F HN 0.284 nan 8.300 nan 0.000 0.516 162 I N -1.078 119.482 120.570 -0.016 0.000 4.845 162 I HA 0.214 4.384 4.170 -0.000 0.000 0.376 162 I C 1.039 177.017 176.117 -0.233 0.000 1.188 162 I CA 0.427 61.671 61.300 -0.093 0.000 1.390 162 I CB 0.009 37.964 38.000 -0.075 0.000 1.939 162 I HN 0.087 nan 8.210 nan 0.000 0.641 163 G N 2.897 111.600 108.800 -0.162 0.000 2.594 163 G HA2 0.197 4.157 3.960 -0.000 0.000 0.243 163 G HA3 0.197 4.157 3.960 -0.000 0.000 0.243 163 G C -1.288 173.500 174.900 -0.186 0.000 1.229 163 G CA -0.439 44.515 45.100 -0.243 0.000 0.843 163 G HN 0.084 nan 8.290 nan 0.000 0.578 164 P HA -0.089 nan 4.420 nan 0.000 0.218 164 P C 1.286 178.740 177.300 0.256 0.000 1.148 164 P CA 1.787 64.943 63.100 0.094 0.000 0.822 164 P CB 0.235 31.991 31.700 0.094 0.000 0.784 165 G N -1.842 107.046 108.800 0.147 0.000 3.393 165 G HA2 0.318 4.278 3.960 -0.000 0.000 0.255 165 G HA3 0.318 4.278 3.960 -0.000 0.000 0.255 165 G C 1.144 176.072 174.900 0.046 0.000 1.097 165 G CA -0.081 45.121 45.100 0.170 0.000 0.780 165 G HN 0.228 nan 8.290 nan 0.000 0.540 166 I N -1.378 119.175 120.570 -0.028 0.000 3.739 166 I HA 0.309 4.479 4.170 -0.000 0.000 0.272 166 I C -0.494 175.533 176.117 -0.151 0.000 1.167 166 I CA 0.062 61.309 61.300 -0.089 0.000 1.386 166 I CB 1.173 39.120 38.000 -0.089 0.000 1.490 166 I HN -0.103 nan 8.210 nan 0.000 0.452 167 D N 0.303 120.602 120.400 -0.168 0.000 2.977 167 D HA 0.371 5.011 4.640 -0.000 0.000 0.220 167 D C -1.378 174.787 176.300 -0.225 0.000 1.267 167 D CA -0.057 53.826 54.000 -0.195 0.000 0.884 167 D CB 2.961 43.693 40.800 -0.113 0.000 1.667 167 D HN -0.224 nan 8.370 nan 0.000 0.536 168 V N 4.974 124.702 119.914 -0.310 0.000 2.327 168 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 168 V C -2.097 173.865 176.094 -0.221 0.000 1.019 168 V CA -1.403 60.728 62.300 -0.281 0.000 0.814 168 V CB 1.237 32.813 31.823 -0.412 0.000 1.040 168 V HN 0.408 nan 8.190 nan 0.000 0.440 169 P HA 0.495 nan 4.420 nan 0.000 0.278 169 P C -0.234 177.032 177.300 -0.055 0.000 1.270 169 P CA 0.182 63.246 63.100 -0.059 0.000 0.800 169 P CB 0.697 32.400 31.700 0.005 0.000 1.142 170 A N -1.521 121.284 122.820 -0.025 0.000 2.540 170 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 170 A C -2.976 174.592 177.584 -0.027 0.000 1.083 170 A CA -1.206 50.815 52.037 -0.027 0.000 0.650 170 A CB 0.290 19.269 19.000 -0.036 0.000 1.292 170 A HN 0.209 nan 8.150 nan 0.000 0.435 171 P HA 0.507 nan 4.420 nan 0.000 0.275 171 P C -1.048 176.226 177.300 -0.044 0.000 1.266 171 P CA 0.128 63.189 63.100 -0.064 0.000 0.793 171 P CB 0.576 32.234 31.700 -0.070 0.000 1.074 172 D N -0.907 119.461 120.400 -0.054 0.000 2.609 172 D HA 0.206 4.846 4.640 -0.000 0.000 0.239 172 D C 1.081 177.365 176.300 -0.026 0.000 1.229 172 D CA -0.421 53.566 54.000 -0.021 0.000 0.808 172 D CB 1.097 41.896 40.800 -0.001 0.000 1.448 172 D HN 0.028 nan 8.370 nan 0.000 0.433 173 M N 0.582 120.184 119.600 0.003 0.000 2.192 173 M HA -0.185 4.295 4.480 -0.000 0.000 0.256 173 M C 1.843 178.142 176.300 -0.001 0.000 1.076 173 M CA 1.555 56.860 55.300 0.008 0.000 1.075 173 M CB -1.587 31.032 32.600 0.032 0.000 1.368 173 M HN 0.477 nan 8.290 nan 0.000 0.406 174 S N -1.205 114.493 115.700 -0.003 0.000 2.406 174 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 174 S C 1.146 175.683 174.600 -0.105 0.000 1.020 174 S CA 0.791 58.989 58.200 -0.003 0.000 0.965 174 S CB -0.869 62.363 63.200 0.053 0.000 0.798 174 S HN 0.597 nan 8.310 nan 0.000 0.488 175 T N -1.691 112.747 114.554 -0.193 0.000 2.949 175 T HA 0.803 5.153 4.350 -0.000 0.000 0.287 175 T C 0.057 174.647 174.700 -0.182 0.000 1.034 175 T CA -0.341 61.579 62.100 -0.301 0.000 1.018 175 T CB 1.704 70.301 68.868 -0.452 0.000 1.135 175 T HN 0.486 nan 8.240 nan 0.000 0.532 176 G N -0.416 108.266 108.800 -0.196 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 0.209 175.002 174.900 -0.179 0.000 1.341 176 G CA -0.296 44.713 45.100 -0.152 0.000 0.784 176 G HN 0.777 nan 8.290 nan 0.000 0.497 177 E N -0.117 119.993 120.200 -0.150 0.000 2.333 177 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 177 E C 1.979 178.420 176.600 -0.265 0.000 1.010 177 E CA 1.084 57.389 56.400 -0.159 0.000 0.841 177 E CB -0.039 29.593 29.700 -0.112 0.000 0.757 177 E HN 0.421 nan 8.360 nan 0.000 0.508 178 R N 0.801 121.066 120.500 -0.391 0.000 2.055 178 R HA -0.088 4.252 4.340 -0.000 0.000 0.228 178 R C 2.142 177.855 176.300 -0.980 0.000 1.143 178 R CA 1.647 57.302 56.100 -0.742 0.000 0.945 178 R CB -0.216 29.558 30.300 -0.876 0.000 0.841 178 R HN 0.143 nan 8.270 nan 0.000 0.429 179 E N 0.431 120.231 120.200 -0.667 0.000 2.160 179 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 179 E C 1.777 178.341 176.600 -0.059 0.000 0.991 179 E CA 1.301 57.557 56.400 -0.240 0.000 0.810 179 E CB -0.081 29.537 29.700 -0.137 0.000 0.742 179 E HN 0.099 nan 8.360 nan 0.000 0.466 180 M N -0.481 119.040 119.600 -0.133 0.000 2.229 180 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 180 M C 2.219 178.514 176.300 -0.007 0.000 1.063 180 M CA 1.105 56.379 55.300 -0.043 0.000 1.114 180 M CB -0.344 32.222 32.600 -0.057 0.000 1.387 180 M HN -0.014 nan 8.290 nan 0.000 0.420 181 S N -1.162 114.486 115.700 -0.087 0.000 2.387 181 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 181 S C 1.669 176.357 174.600 0.146 0.000 1.026 181 S CA 0.839 59.033 58.200 -0.009 0.000 0.972 181 S CB -0.211 62.931 63.200 -0.098 0.000 0.814 181 S HN 0.544 nan 8.310 nan 0.000 0.477 182 W N 1.959 123.291 121.300 0.053 0.000 2.354 182 W HA -0.012 4.648 4.660 0.000 0.000 0.315 182 W C 2.113 178.668 176.519 0.060 0.000 1.206 182 W CA 0.176 57.556 57.345 0.058 0.000 1.290 182 W CB -1.412 28.087 29.460 0.065 0.000 1.152 182 W HN 0.334 nan 8.180 nan 0.000 0.489 183 I N 0.502 121.263 120.570 0.318 0.000 2.058 183 I HA -0.354 3.816 4.170 -0.000 0.000 0.235 183 I C 2.634 178.840 176.117 0.149 0.000 1.053 183 I CA 1.928 63.350 61.300 0.204 0.000 1.313 183 I CB -1.445 36.649 38.000 0.157 0.000 1.039 183 I HN -0.135 nan 8.210 nan 0.000 0.396 184 A N 0.567 123.450 122.820 0.106 0.000 1.915 184 A HA -0.387 3.933 4.320 -0.000 0.000 0.220 184 A C 1.960 179.557 177.584 0.022 0.000 1.198 184 A CA 2.795 54.861 52.037 0.047 0.000 0.647 184 A CB -1.109 17.939 19.000 0.079 0.000 0.825 184 A HN 0.554 nan 8.150 nan 0.000 0.456 185 D N -1.520 118.942 120.400 0.103 0.000 2.092 185 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 185 D C 2.034 178.378 176.300 0.073 0.000 0.994 185 D CA 2.038 56.101 54.000 0.105 0.000 0.828 185 D CB -0.188 40.718 40.800 0.177 0.000 0.963 185 D HN 0.392 nan 8.370 nan 0.000 0.450 186 T N -1.018 113.595 114.554 0.098 0.000 2.788 186 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 186 T C 1.585 176.307 174.700 0.037 0.000 1.044 186 T CA 1.255 63.389 62.100 0.057 0.000 1.139 186 T CB -0.578 68.328 68.868 0.063 0.000 0.867 186 T HN 0.292 nan 8.240 nan 0.000 0.454 187 Y N 1.864 122.141 120.300 -0.038 0.000 2.163 187 Y HA 0.073 4.623 4.550 -0.000 0.000 0.288 187 Y C 2.442 178.301 175.900 -0.069 0.000 1.136 187 Y CA 0.963 59.032 58.100 -0.052 0.000 1.147 187 Y CB -0.499 37.926 38.460 -0.057 0.000 0.987 187 Y HN 0.165 nan 8.280 nan 0.000 0.509 188 A N -1.286 121.540 122.820 0.010 0.000 2.248 188 A HA -0.021 4.299 4.320 -0.000 0.000 0.210 188 A C 1.823 179.369 177.584 -0.064 0.000 1.174 188 A CA 1.494 53.476 52.037 -0.091 0.000 0.750 188 A CB -0.597 18.214 19.000 -0.315 0.000 0.780 188 A HN 0.445 nan 8.150 nan 0.000 0.478 189 S N -2.197 113.461 115.700 -0.069 0.000 2.578 189 S HA 0.131 4.601 4.470 -0.000 0.000 0.228 189 S C 1.105 175.643 174.600 -0.103 0.000 1.022 189 S CA 0.523 58.692 58.200 -0.052 0.000 0.967 189 S CB 0.535 63.719 63.200 -0.027 0.000 0.914 189 S HN 0.525 nan 8.310 nan 0.000 0.515 190 T N 1.898 116.368 114.554 -0.139 0.000 3.257 190 T HA 0.328 4.678 4.350 -0.000 0.000 0.176 190 T C 1.444 176.034 174.700 -0.184 0.000 0.892 190 T CA -0.262 61.751 62.100 -0.145 0.000 1.147 190 T CB -0.236 68.558 68.868 -0.123 0.000 1.840 190 T HN -0.003 nan 8.240 nan 0.000 0.375 191 I N 1.771 122.171 120.570 -0.283 0.000 2.315 191 I HA 0.012 4.181 4.170 -0.000 0.000 0.248 191 I C 2.312 178.144 176.117 -0.474 0.000 1.117 191 I CA 1.502 62.603 61.300 -0.331 0.000 1.404 191 I CB -1.431 36.376 38.000 -0.322 0.000 1.071 191 I HN 0.476 nan 8.210 nan 0.000 0.419 192 G N -1.087 107.202 108.800 -0.852 0.000 3.448 192 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.261 192 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.261 192 G C 1.223 176.002 174.900 -0.202 0.000 1.173 192 G CA -0.098 44.633 45.100 -0.616 0.000 0.835 192 G HN 0.378 nan 8.290 nan 0.000 0.534 193 H N 0.135 119.042 119.070 -0.272 0.000 2.390 193 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 193 H C 1.370 176.502 175.328 -0.327 0.000 1.106 193 H CA 1.542 57.397 56.048 -0.323 0.000 1.297 193 H CB -0.087 29.377 29.762 -0.496 0.000 1.375 193 H HN 0.487 nan 8.280 nan 0.000 0.509 194 Y N -0.518 119.606 120.300 -0.293 0.000 2.500 194 Y HA 0.067 4.617 4.550 -0.000 0.000 0.270 194 Y C 0.860 176.670 175.900 -0.150 0.000 1.134 194 Y CA 0.055 57.973 58.100 -0.304 0.000 1.293 194 Y CB 0.439 38.805 38.460 -0.157 0.000 1.063 194 Y HN 0.165 nan 8.280 nan 0.000 0.534 195 D N 1.427 121.853 120.400 0.044 0.000 2.371 195 D HA -0.030 4.610 4.640 -0.000 0.000 0.256 195 D C 1.086 177.435 176.300 0.081 0.000 1.193 195 D CA 0.284 54.337 54.000 0.088 0.000 0.881 195 D CB 0.954 41.852 40.800 0.164 0.000 1.143 195 D HN 0.317 nan 8.370 nan 0.000 0.473 196 I N 3.573 124.189 120.570 0.076 0.000 2.830 196 I HA -0.166 4.004 4.170 -0.000 0.000 0.263 196 I C 0.390 176.628 176.117 0.202 0.000 1.230 196 I CA 0.703 62.054 61.300 0.085 0.000 1.480 196 I CB 0.206 38.216 38.000 0.016 0.000 1.095 196 I HN 0.209 nan 8.210 nan 0.000 0.455 197 N N 1.072 119.869 118.700 0.162 0.000 2.328 197 N HA 0.232 4.972 4.740 -0.000 0.000 0.247 197 N C 1.313 176.901 175.510 0.128 0.000 1.165 197 N CA 0.593 53.718 53.050 0.124 0.000 0.873 197 N CB 0.811 39.302 38.487 0.008 0.000 1.125 197 N HN 0.270 nan 8.380 nan 0.000 0.513 198 A N 0.401 123.330 122.820 0.181 0.000 1.948 198 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 198 A C 1.464 179.088 177.584 0.066 0.000 1.177 198 A CA 1.458 53.617 52.037 0.203 0.000 0.636 198 A CB -0.734 18.360 19.000 0.158 0.000 0.815 198 A HN 0.352 nan 8.150 nan 0.000 0.449 199 H N -0.889 118.242 119.070 0.103 0.000 2.563 199 H HA 0.308 4.864 4.556 -0.000 0.000 0.272 199 H C 1.817 177.157 175.328 0.021 0.000 1.005 199 H CA 0.678 56.763 56.048 0.062 0.000 1.171 199 H CB -0.004 29.787 29.762 0.048 0.000 1.351 199 H HN 0.524 nan 8.280 nan 0.000 0.602 200 A N 0.147 123.013 122.820 0.076 0.000 2.275 200 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 200 A C 2.154 179.804 177.584 0.110 0.000 1.201 200 A CA 0.385 52.469 52.037 0.079 0.000 0.843 200 A CB -0.936 18.028 19.000 -0.059 0.000 0.873 200 A HN 0.718 nan 8.150 nan 0.000 0.492 201 C N -2.162 117.099 119.300 -0.065 0.000 2.422 201 C HA 0.344 4.804 4.460 -0.000 0.000 0.286 201 C C 0.912 175.817 174.990 -0.141 0.000 1.412 201 C CA 0.466 59.336 59.018 -0.246 0.000 1.786 201 C CB -1.780 25.554 27.740 -0.677 0.000 1.835 201 C HN 0.428 nan 8.230 nan 0.000 0.533 202 V N 0.596 120.487 119.914 -0.038 0.000 3.048 202 V HA 0.653 4.773 4.120 -0.000 0.000 0.303 202 V C -0.312 175.802 176.094 0.032 0.000 1.214 202 V CA 0.540 62.827 62.300 -0.021 0.000 0.984 202 V CB 2.498 34.310 31.823 -0.018 0.000 1.054 202 V HN 0.590 nan 8.190 nan 0.000 0.430 203 T N 1.129 115.694 114.554 0.020 0.000 2.950 203 T HA 0.786 5.136 4.350 -0.000 0.000 0.288 203 T C 0.768 175.477 174.700 0.015 0.000 1.035 203 T CA 0.004 62.132 62.100 0.047 0.000 1.028 203 T CB 1.518 70.427 68.868 0.068 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 0.015 0.000 2.163 204 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.213 204 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.213 204 G C -0.125 174.759 174.900 -0.026 0.000 0.991 204 G CA -0.031 45.063 45.100 -0.010 0.000 0.653 204 G HN 0.953 nan 8.290 nan 0.000 0.518 205 K N 0.495 120.888 120.400 -0.012 0.000 2.138 205 K HA 0.524 4.844 4.320 -0.000 0.000 0.251 205 K C -2.508 174.068 176.600 -0.041 0.000 1.015 205 K CA -1.808 54.465 56.287 -0.023 0.000 0.917 205 K CB 0.510 33.017 32.500 0.012 0.000 1.021 205 K HN 0.042 nan 8.250 nan 0.000 0.485 206 P HA 0.012 nan 4.420 nan 0.000 0.272 206 P C 0.693 177.952 177.300 -0.068 0.000 1.240 206 P CA -0.327 62.739 63.100 -0.058 0.000 0.791 206 P CB 0.382 32.051 31.700 -0.052 0.000 0.978 207 I N 0.802 121.315 120.570 -0.096 0.000 2.179 207 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 207 I C 2.044 178.113 176.117 -0.080 0.000 1.088 207 I CA 2.248 63.458 61.300 -0.151 0.000 1.357 207 I CB -1.827 36.042 38.000 -0.218 0.000 1.051 207 I HN 0.387 nan 8.210 nan 0.000 0.409 208 S N 0.608 116.283 115.700 -0.041 0.000 2.493 208 S HA -0.160 4.310 4.470 -0.000 0.000 0.243 208 S C 1.430 176.014 174.600 -0.026 0.000 0.991 208 S CA 0.834 59.022 58.200 -0.021 0.000 0.957 208 S CB -0.242 62.956 63.200 -0.005 0.000 0.756 208 S HN 0.505 nan 8.310 nan 0.000 0.521 209 Q N 0.215 119.999 119.800 -0.026 0.000 2.179 209 Q HA 0.356 4.696 4.340 -0.000 0.000 0.213 209 Q C 1.049 177.040 176.000 -0.015 0.000 0.833 209 Q CA 0.527 56.325 55.803 -0.007 0.000 0.990 209 Q CB 0.724 29.481 28.738 0.033 0.000 1.132 209 Q HN 0.751 nan 8.270 nan 0.000 0.493 210 G N 0.202 108.974 108.800 -0.047 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 0.438 175.316 174.900 -0.037 0.000 1.004 210 G CA -0.350 44.722 45.100 -0.046 0.000 0.671 210 G HN 0.510 nan 8.290 nan 0.000 0.512 211 G N -0.749 108.013 108.800 -0.063 0.000 2.651 211 G HA2 0.565 4.525 3.960 -0.000 0.000 0.260 211 G HA3 0.565 4.525 3.960 -0.000 0.000 0.260 211 G C 0.023 174.852 174.900 -0.118 0.000 1.216 211 G CA -0.134 44.921 45.100 -0.074 0.000 0.913 211 G HN 0.846 nan 8.290 nan 0.000 0.535 212 I N -0.885 119.639 120.570 -0.077 0.000 2.562 212 I HA 0.382 4.552 4.170 -0.000 0.000 0.301 212 I C -0.395 175.672 176.117 -0.084 0.000 1.003 212 I CA -1.044 60.235 61.300 -0.036 0.000 1.127 212 I CB 1.596 39.661 38.000 0.109 0.000 1.304 212 I HN 0.528 nan 8.210 nan 0.000 0.446 213 H N 4.160 123.263 119.070 0.055 0.000 2.525 213 H HA 0.482 5.038 4.556 -0.000 0.000 0.339 213 H C 0.706 176.018 175.328 -0.027 0.000 1.109 213 H CA 0.684 56.745 56.048 0.020 0.000 1.352 213 H CB 1.246 31.020 29.762 0.020 0.000 1.461 213 H HN 0.812 nan 8.280 nan 0.000 0.533 214 G N 1.888 110.733 108.800 0.075 0.000 2.134 214 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.209 214 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.209 214 G C 1.231 176.178 174.900 0.079 0.000 0.993 214 G CA 0.287 45.360 45.100 -0.045 0.000 0.669 214 G HN 0.645 nan 8.290 nan 0.000 0.519 215 R N -0.040 120.498 120.500 0.063 0.000 2.057 215 R HA 0.246 4.586 4.340 -0.000 0.000 0.224 215 R C 2.659 178.971 176.300 0.020 0.000 1.136 215 R CA 1.107 57.233 56.100 0.044 0.000 0.968 215 R CB -0.268 30.046 30.300 0.023 0.000 0.863 215 R HN 0.478 nan 8.270 nan 0.000 0.433 216 I N 1.135 121.713 120.570 0.013 0.000 2.091 216 I HA -0.312 3.858 4.170 -0.000 0.000 0.239 216 I C 2.456 178.474 176.117 -0.165 0.000 1.061 216 I CA 1.932 63.219 61.300 -0.021 0.000 1.317 216 I CB -0.705 37.316 38.000 0.035 0.000 1.031 216 I HN 0.310 nan 8.210 nan 0.000 0.401 217 S N 1.372 116.902 115.700 -0.283 0.000 2.507 217 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 217 S C 2.148 176.641 174.600 -0.179 0.000 0.988 217 S CA 0.642 58.505 58.200 -0.562 0.000 0.944 217 S CB -0.407 62.658 63.200 -0.225 0.000 0.762 217 S HN 0.421 nan 8.310 nan 0.000 0.526 218 A N 2.595 125.397 122.820 -0.029 0.000 1.894 218 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 218 A C 2.521 180.090 177.584 -0.026 0.000 1.237 218 A CA 2.844 54.892 52.037 0.018 0.000 0.660 218 A CB -2.108 16.909 19.000 0.027 0.000 0.835 218 A HN 0.711 nan 8.150 nan 0.000 0.461 219 T N -0.737 113.798 114.554 -0.031 0.000 2.788 219 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 219 T C 1.918 176.617 174.700 -0.002 0.000 1.044 219 T CA 1.501 63.588 62.100 -0.021 0.000 1.139 219 T CB -0.884 67.980 68.868 -0.007 0.000 0.867 219 T HN 0.639 nan 8.240 nan 0.000 0.454 220 G N 1.829 110.647 108.800 0.029 0.000 2.433 220 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 220 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 220 G C 1.753 176.704 174.900 0.086 0.000 1.186 220 G CA 0.274 45.453 45.100 0.132 0.000 0.779 220 G HN 0.446 nan 8.290 nan 0.000 0.543 221 R N 0.344 120.804 120.500 -0.066 0.000 2.127 221 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 221 R C 2.839 179.139 176.300 0.001 0.000 1.134 221 R CA 0.916 56.868 56.100 -0.248 0.000 0.975 221 R CB -0.592 29.467 30.300 -0.402 0.000 0.865 221 R HN 0.364 nan 8.270 nan 0.000 0.447 222 G N 0.854 109.653 108.800 -0.002 0.000 2.446 222 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 222 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 222 G C 1.494 176.327 174.900 -0.112 0.000 1.168 222 G CA 0.742 45.817 45.100 -0.041 0.000 0.771 222 G HN 0.130 nan 8.290 nan 0.000 0.551 223 V N 0.552 120.413 119.914 -0.088 0.000 2.255 223 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 223 V C 2.309 178.328 176.094 -0.124 0.000 1.051 223 V CA 2.102 64.339 62.300 -0.106 0.000 1.018 223 V CB -0.669 31.130 31.823 -0.040 0.000 0.641 223 V HN 0.441 nan 8.190 nan 0.000 0.445 224 F N 1.038 120.853 119.950 -0.226 0.000 2.025 224 F HA -0.327 4.200 4.527 -0.000 0.000 0.297 224 F C 2.441 178.023 175.800 -0.363 0.000 1.132 224 F CA 2.585 60.381 58.000 -0.340 0.000 1.191 224 F CB -0.584 38.134 39.000 -0.471 0.000 0.963 224 F HN 0.287 nan 8.300 nan 0.000 0.481 225 H N -0.475 118.233 119.070 -0.603 0.000 2.422 225 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 225 H C 2.451 177.556 175.328 -0.373 0.000 1.098 225 H CA 1.118 56.798 56.048 -0.613 0.000 1.315 225 H CB -0.865 28.715 29.762 -0.304 0.000 1.382 225 H HN 0.493 nan 8.280 nan 0.000 0.523 226 G N 0.630 109.324 108.800 -0.176 0.000 2.433 226 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 226 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 226 G C 1.660 176.587 174.900 0.045 0.000 1.186 226 G CA 1.018 46.078 45.100 -0.067 0.000 0.779 226 G HN 0.323 nan 8.290 nan 0.000 0.543 227 I N 0.534 121.027 120.570 -0.128 0.000 2.226 227 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 227 I C 2.642 178.683 176.117 -0.127 0.000 1.100 227 I CA 1.519 62.751 61.300 -0.114 0.000 1.374 227 I CB -0.242 37.648 38.000 -0.182 0.000 1.057 227 I HN 0.340 nan 8.210 nan 0.000 0.413 228 E N 1.403 121.402 120.200 -0.335 0.000 2.021 228 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 228 E C 1.999 178.492 176.600 -0.179 0.000 1.015 228 E CA 1.728 57.912 56.400 -0.361 0.000 0.824 228 E CB -0.092 29.193 29.700 -0.692 0.000 0.762 228 E HN 0.408 nan 8.360 nan 0.000 0.454 229 N N -0.588 118.020 118.700 -0.154 0.000 2.184 229 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 229 N C 1.703 177.057 175.510 -0.261 0.000 1.011 229 N CA 1.402 54.342 53.050 -0.183 0.000 0.867 229 N CB -0.249 38.128 38.487 -0.184 0.000 0.993 229 N HN 0.211 nan 8.380 nan 0.000 0.433 230 F N 0.186 120.027 119.950 -0.181 0.000 2.317 230 F HA 0.094 4.621 4.527 -0.000 0.000 0.293 230 F C 2.085 177.814 175.800 -0.117 0.000 1.085 230 F CA -0.081 57.782 58.000 -0.227 0.000 1.390 230 F CB -0.142 38.697 39.000 -0.270 0.000 1.077 230 F HN -0.101 nan 8.300 nan 0.000 0.517 231 I N 0.564 121.181 120.570 0.078 0.000 2.756 231 I HA -0.209 3.961 4.170 -0.000 0.000 0.262 231 I C 1.051 177.179 176.117 0.019 0.000 1.225 231 I CA 1.523 62.847 61.300 0.040 0.000 1.472 231 I CB -0.758 37.237 38.000 -0.007 0.000 1.094 231 I HN 0.081 nan 8.210 nan 0.000 0.454 232 N N -0.511 118.180 118.700 -0.015 0.000 2.236 232 N HA 0.010 4.750 4.740 -0.000 0.000 0.196 232 N C 0.156 175.662 175.510 -0.007 0.000 1.114 232 N CA -0.098 52.943 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 1.297 121.501 120.200 0.006 0.000 2.105 233 E HA 0.348 4.697 4.350 -0.000 0.000 0.285 233 E C 0.610 177.277 176.600 0.112 0.000 1.055 233 E CA -0.372 56.054 56.400 0.044 0.000 0.843 233 E CB 0.640 30.358 29.700 0.030 0.000 1.067 233 E HN 0.219 nan 8.360 nan 0.000 0.398 234 A N 3.845 126.706 122.820 0.069 0.000 1.848 234 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 234 A C 2.055 179.676 177.584 0.063 0.000 1.220 234 A CA 2.352 54.422 52.037 0.055 0.000 0.645 234 A CB -1.260 17.756 19.000 0.027 0.000 0.842 234 A HN 0.749 nan 8.150 nan 0.000 0.451 235 S N -0.728 114.993 115.700 0.035 0.000 2.408 235 S HA -0.341 4.129 4.470 -0.000 0.000 0.241 235 S C 1.797 176.341 174.600 -0.093 0.000 1.080 235 S CA 2.251 60.424 58.200 -0.044 0.000 1.109 235 S CB -0.992 62.155 63.200 -0.088 0.000 0.966 235 S HN 0.594 nan 8.310 nan 0.000 0.449 236 Y N 1.156 121.478 120.300 0.036 0.000 2.133 236 Y HA -0.005 4.545 4.550 -0.000 0.000 0.287 236 Y C 2.792 178.724 175.900 0.053 0.000 1.134 236 Y CA 1.165 59.308 58.100 0.071 0.000 1.133 236 Y CB -0.409 38.140 38.460 0.148 0.000 0.987 236 Y HN 0.150 nan 8.280 nan 0.000 0.502 237 M N -0.610 119.104 119.600 0.191 0.000 2.446 237 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 237 M C 2.019 178.358 176.300 0.064 0.000 1.066 237 M CA 1.099 56.467 55.300 0.113 0.000 1.087 237 M CB -1.316 31.340 32.600 0.093 0.000 1.406 237 M HN 0.152 nan 8.290 nan 0.000 0.459 238 S N 0.984 116.708 115.700 0.040 0.000 2.335 238 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 238 S C 1.893 176.500 174.600 0.010 0.000 1.032 238 S CA 0.842 59.051 58.200 0.016 0.000 0.985 238 S CB -0.134 63.063 63.200 -0.004 0.000 0.896 238 S HN 0.333 nan 8.310 nan 0.000 0.445 239 I N 1.837 122.402 120.570 -0.009 0.000 2.502 239 I HA -0.133 4.037 4.170 -0.000 0.000 0.258 239 I C 1.714 177.842 176.117 0.018 0.000 1.172 239 I CA 1.352 62.645 61.300 -0.011 0.000 1.430 239 I CB -1.411 36.563 38.000 -0.043 0.000 1.086 239 I HN 0.291 nan 8.210 nan 0.000 0.440 240 L N -0.341 120.904 121.223 0.037 0.000 2.590 240 L HA 0.280 4.620 4.340 -0.000 0.000 0.227 240 L C 1.588 178.484 176.870 0.042 0.000 1.099 240 L CA 0.598 55.465 54.840 0.044 0.000 0.872 240 L CB -0.214 41.879 42.059 0.057 0.000 1.088 240 L HN 0.398 nan 8.230 nan 0.000 0.479 241 G N 0.366 109.190 108.800 0.039 0.000 2.147 241 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 241 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 241 G C 0.418 175.343 174.900 0.043 0.000 1.005 241 G CA 0.131 45.254 45.100 0.039 0.000 0.713 241 G HN 0.063 nan 8.290 nan 0.000 0.515 242 M N -0.783 118.845 119.600 0.046 0.000 1.855 242 M HA 0.471 4.951 4.480 -0.000 0.000 0.221 242 M C 1.708 178.034 176.300 0.043 0.000 1.275 242 M CA 1.088 56.415 55.300 0.045 0.000 0.937 242 M CB -0.548 32.083 32.600 0.052 0.000 1.279 242 M HN 0.522 nan 8.290 nan 0.000 0.490 243 T N 1.009 115.586 114.554 0.039 0.000 3.970 243 T HA -0.070 4.280 4.350 -0.000 0.000 0.361 243 T C -2.437 172.284 174.700 0.035 0.000 0.758 243 T CA -0.396 61.726 62.100 0.036 0.000 1.940 243 T CB -1.373 67.518 68.868 0.039 0.000 1.821 243 T HN 0.343 nan 8.240 nan 0.000 0.818 244 P HA 0.392 nan 4.420 nan 0.000 0.272 244 P C 1.182 178.509 177.300 0.046 0.000 1.223 244 P CA 0.241 63.365 63.100 0.040 0.000 0.784 244 P CB 0.379 32.098 31.700 0.031 0.000 0.923 245 G N 0.117 108.964 108.800 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 0.793 175.787 174.900 0.157 0.000 1.143 245 G CA 0.439 45.599 45.100 0.099 0.000 0.784 245 G HN 0.521 nan 8.290 nan 0.000 0.541 246 F N 0.882 120.846 119.950 0.024 0.000 2.619 246 F HA 0.336 4.863 4.527 -0.000 0.000 0.281 246 F C 2.295 178.111 175.800 0.026 0.000 1.065 246 F CA 0.694 58.708 58.000 0.023 0.000 1.304 246 F CB -0.144 38.869 39.000 0.022 0.000 1.059 246 F HN 0.054 nan 8.300 nan 0.000 0.648 247 G N 0.180 108.884 108.800 -0.161 0.000 2.421 247 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 247 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 247 G C 0.816 175.597 174.900 -0.199 0.000 1.171 247 G CA 1.318 46.293 45.100 -0.209 0.000 0.775 247 G HN 0.473 nan 8.290 nan 0.000 0.543 248 D N -0.412 119.925 120.400 -0.104 0.000 4.334 248 D HA -0.231 4.409 4.640 -0.000 0.000 0.183 248 D C 0.324 176.607 176.300 -0.028 0.000 0.667 248 D CA 2.105 56.069 54.000 -0.061 0.000 1.106 248 D CB -0.757 39.991 40.800 -0.086 0.000 0.544 248 D HN 0.462 nan 8.370 nan 0.000 0.458 249 K N -0.445 119.939 120.400 -0.027 0.000 2.601 249 K HA 0.582 4.902 4.320 -0.000 0.000 0.249 249 K C -1.324 175.303 176.600 0.045 0.000 0.966 249 K CA -0.273 56.034 56.287 0.034 0.000 0.827 249 K CB 2.238 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 -0.203 114.390 114.554 0.065 0.000 3.109 250 T HA 0.631 4.981 4.350 -0.000 0.000 0.311 250 T C -0.703 174.064 174.700 0.111 0.000 1.011 250 T CA -0.925 61.187 62.100 0.020 0.000 1.026 250 T CB 0.291 69.100 68.868 -0.098 0.000 1.047 250 T HN 0.411 nan 8.240 nan 0.000 0.448 251 F N 0.723 120.625 119.950 -0.080 0.000 2.577 251 F HA 0.910 5.437 4.527 -0.000 0.000 0.318 251 F C -1.613 174.128 175.800 -0.099 0.000 1.065 251 F CA -1.719 56.242 58.000 -0.066 0.000 0.929 251 F CB 1.445 40.432 39.000 -0.022 0.000 1.237 251 F HN 0.410 nan 8.300 nan 0.000 0.468 252 V N 3.682 123.591 119.914 -0.007 0.000 2.407 252 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 252 V C -0.867 175.261 176.094 0.056 0.000 1.018 252 V CA -0.910 61.323 62.300 -0.113 0.000 0.842 252 V CB 1.417 33.181 31.823 -0.099 0.000 0.996 252 V HN 0.873 nan 8.190 nan 0.000 0.426 253 V N 6.362 126.305 119.914 0.048 0.000 2.333 253 V HA 0.426 4.546 4.120 -0.000 0.000 0.274 253 V C 0.119 176.274 176.094 0.102 0.000 1.028 253 V CA -0.203 62.187 62.300 0.149 0.000 0.851 253 V CB 1.365 33.345 31.823 0.260 0.000 1.000 253 V HN 1.010 nan 8.190 nan 0.000 0.456 254 Q N 6.015 125.878 119.800 0.105 0.000 2.307 254 Q HA 0.571 4.911 4.340 -0.000 0.000 0.259 254 Q C 0.058 176.131 176.000 0.122 0.000 0.998 254 Q CA 0.537 56.402 55.803 0.104 0.000 0.923 254 Q CB 0.912 29.710 28.738 0.101 0.000 1.196 254 Q HN 1.554 nan 8.270 nan 0.000 0.416 255 G N 3.801 112.684 108.800 0.138 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 -1.168 173.872 174.900 0.233 0.000 1.065 255 G CA -0.527 44.666 45.100 0.155 0.000 0.812 255 G HN 0.689 nan 8.290 nan 0.000 0.573 256 F N 3.355 123.318 119.950 0.022 0.000 2.530 256 F HA 0.568 5.095 4.527 -0.000 0.000 0.318 256 F C 0.923 176.726 175.800 0.005 0.000 1.356 256 F CA 0.138 58.138 58.000 0.000 0.000 1.135 256 F CB 0.316 39.301 39.000 -0.026 0.000 1.315 256 F HN 0.786 nan 8.300 nan 0.000 0.549 257 G N 0.921 109.657 108.800 -0.106 0.000 2.568 257 G HA2 0.092 4.052 3.960 -0.000 0.000 0.313 257 G HA3 0.092 4.052 3.960 -0.000 0.000 0.313 257 G C 0.435 175.241 174.900 -0.156 0.000 1.227 257 G CA -0.510 44.512 45.100 -0.129 0.000 0.979 257 G HN 0.352 nan 8.290 nan 0.000 0.486 258 N N -0.473 118.171 118.700 -0.092 0.000 2.144 258 N HA -0.320 4.420 4.740 -0.000 0.000 0.165 258 N C 2.107 177.704 175.510 0.145 0.000 0.756 258 N CA 3.314 56.394 53.050 0.049 0.000 0.879 258 N CB -0.694 37.850 38.487 0.095 0.000 0.975 258 N HN 0.677 nan 8.380 nan 0.000 1.054 259 V N -0.227 119.734 119.914 0.079 0.000 2.270 259 V HA 0.018 4.138 4.120 -0.000 0.000 0.245 259 V C 2.235 178.368 176.094 0.065 0.000 1.043 259 V CA 2.746 65.099 62.300 0.087 0.000 1.014 259 V CB -1.273 30.582 31.823 0.053 0.000 0.645 259 V HN 0.538 nan 8.190 nan 0.000 0.447 260 G N 0.008 108.821 108.800 0.022 0.000 2.422 260 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 260 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 260 G C 1.519 176.417 174.900 -0.003 0.000 1.146 260 G CA 1.207 46.343 45.100 0.059 0.000 0.769 260 G HN 0.562 nan 8.290 nan 0.000 0.547 261 L N 0.457 121.498 121.223 -0.304 0.000 1.961 261 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 261 L C 2.497 179.202 176.870 -0.275 0.000 1.072 261 L CA 2.306 56.793 54.840 -0.589 0.000 0.749 261 L CB -1.477 40.034 42.059 -0.914 0.000 0.889 261 L HN 0.356 nan 8.230 nan 0.000 0.432 262 H N -0.789 118.209 119.070 -0.120 0.000 2.422 262 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 262 H C 2.304 177.647 175.328 0.026 0.000 1.098 262 H CA 1.594 57.608 56.048 -0.055 0.000 1.315 262 H CB -0.109 29.704 29.762 0.086 0.000 1.382 262 H HN 0.410 nan 8.280 nan 0.000 0.523 263 S N 0.224 116.028 115.700 0.174 0.000 2.356 263 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 263 S C 2.148 176.796 174.600 0.080 0.000 1.032 263 S CA 1.270 59.550 58.200 0.133 0.000 1.005 263 S CB -0.255 62.994 63.200 0.083 0.000 0.867 263 S HN 0.410 nan 8.310 nan 0.000 0.449 264 M N 1.306 121.021 119.600 0.191 0.000 2.144 264 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 264 M C 2.177 178.622 176.300 0.242 0.000 1.067 264 M CA 1.417 56.958 55.300 0.402 0.000 1.095 264 M CB -0.157 32.666 32.600 0.371 0.000 1.365 264 M HN 0.183 nan 8.290 nan 0.000 0.406 265 R N -0.469 120.027 120.500 -0.007 0.000 2.070 265 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 265 R C 1.997 178.175 176.300 -0.202 0.000 1.138 265 R CA 2.133 58.122 56.100 -0.186 0.000 0.936 265 R CB -0.985 29.022 30.300 -0.489 0.000 0.839 265 R HN 0.482 nan 8.270 nan 0.000 0.429 266 Y N 0.701 120.967 120.300 -0.056 0.000 2.220 266 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 266 Y C 2.364 178.126 175.900 -0.229 0.000 1.129 266 Y CA 0.487 58.404 58.100 -0.305 0.000 1.161 266 Y CB -0.528 37.445 38.460 -0.812 0.000 0.997 266 Y HN -0.034 nan 8.280 nan 0.000 0.522 267 L N -0.091 121.135 121.223 0.006 0.000 2.013 267 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 267 L C 2.527 179.486 176.870 0.149 0.000 1.073 267 L CA 2.162 56.970 54.840 -0.054 0.000 0.753 267 L CB -1.494 40.019 42.059 -0.910 0.000 0.890 267 L HN 0.459 nan 8.230 nan 0.000 0.432 268 H N 0.346 119.516 119.070 0.166 0.000 2.299 268 H HA -0.189 4.367 4.556 -0.000 0.000 0.302 268 H C 2.321 177.713 175.328 0.107 0.000 1.078 268 H CA 1.799 57.981 56.048 0.223 0.000 1.323 268 H CB 0.097 29.974 29.762 0.192 0.000 1.381 268 H HN 0.200 nan 8.280 nan 0.000 0.498 269 R N -0.198 120.318 120.500 0.025 0.000 2.261 269 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 269 R C 0.729 176.802 176.300 -0.377 0.000 1.141 269 R CA 1.387 57.379 56.100 -0.180 0.000 1.001 269 R CB -0.279 29.952 30.300 -0.115 0.000 0.866 269 R HN 0.253 nan 8.270 nan 0.000 0.468 270 F N -0.514 119.364 119.950 -0.120 0.000 2.684 270 F HA 0.330 4.857 4.527 -0.000 0.000 0.298 270 F C 1.089 176.876 175.800 -0.023 0.000 1.120 270 F CA 0.282 58.265 58.000 -0.030 0.000 1.332 270 F CB 1.403 40.466 39.000 0.105 0.000 0.986 270 F HN 0.200 nan 8.300 nan 0.000 0.524 271 G N 0.844 109.635 108.800 -0.015 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 -0.100 174.828 174.900 0.048 0.000 1.013 271 G CA -0.179 44.909 45.100 -0.020 0.000 0.705 271 G HN 0.635 nan 8.290 nan 0.000 0.508 272 A N -0.307 122.585 122.820 0.119 0.000 2.325 272 A HA 0.822 5.142 4.320 -0.000 0.000 0.333 272 A C 0.212 177.972 177.584 0.294 0.000 1.155 272 A CA -0.467 51.721 52.037 0.252 0.000 0.814 272 A CB 1.110 20.328 19.000 0.363 0.000 1.206 272 A HN 0.359 nan 8.150 nan 0.000 0.482 273 K N 1.238 121.742 120.400 0.173 0.000 2.253 273 K HA 0.331 4.651 4.320 -0.000 0.000 0.277 273 K C -0.969 175.470 176.600 -0.268 0.000 1.053 273 K CA -0.333 55.957 56.287 0.005 0.000 0.892 273 K CB 0.846 33.296 32.500 -0.082 0.000 1.102 273 K HN 0.709 nan 8.250 nan 0.000 0.469 274 C N 6.957 125.994 119.300 -0.438 0.000 2.252 274 C HA 0.210 4.670 4.460 -0.000 0.000 0.342 274 C C 1.765 176.385 174.990 -0.616 0.000 1.110 274 C CA -0.590 57.858 59.018 -0.950 0.000 1.581 274 C CB -1.689 25.544 27.740 -0.844 0.000 2.087 274 C HN 1.021 nan 8.230 nan 0.000 0.500 275 I N 4.491 124.679 120.570 -0.638 0.000 2.406 275 I HA 0.195 4.365 4.170 -0.000 0.000 0.249 275 I C 0.997 176.655 176.117 -0.766 0.000 1.122 275 I CA 1.088 61.967 61.300 -0.702 0.000 1.431 275 I CB 0.211 37.737 38.000 -0.789 0.000 1.087 275 I HN 0.752 nan 8.210 nan 0.000 0.424 276 A N 0.095 122.548 122.820 -0.612 0.000 2.488 276 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 276 A C -1.155 176.240 177.584 -0.316 0.000 1.045 276 A CA -0.439 51.335 52.037 -0.438 0.000 0.703 276 A CB 1.331 20.059 19.000 -0.452 0.000 1.271 276 A HN -0.060 nan 8.150 nan 0.000 0.400 277 V N 1.006 120.769 119.914 -0.251 0.000 2.850 277 V HA 0.887 5.007 4.120 -0.000 0.000 0.315 277 V C 0.861 176.896 176.094 -0.099 0.000 1.064 277 V CA 0.164 62.340 62.300 -0.207 0.000 0.979 277 V CB 2.073 33.664 31.823 -0.386 0.000 1.039 277 V HN 1.351 nan 8.190 nan 0.000 0.452 278 G N 1.045 109.831 108.800 -0.022 0.000 2.630 278 G HA2 0.785 4.745 3.960 -0.000 0.000 0.296 278 G HA3 0.785 4.745 3.960 -0.000 0.000 0.296 278 G C -1.140 173.801 174.900 0.069 0.000 1.285 278 G CA -0.226 44.903 45.100 0.048 0.000 0.958 278 G HN 0.544 nan 8.290 nan 0.000 0.479 279 E N -1.378 118.873 120.200 0.086 0.000 2.245 279 E HA 0.301 4.651 4.350 -0.000 0.000 0.199 279 E C 1.238 177.896 176.600 0.096 0.000 0.951 279 E CA 0.062 56.524 56.400 0.102 0.000 0.866 279 E CB 0.944 30.699 29.700 0.092 0.000 2.026 279 E HN 0.443 nan 8.360 nan 0.000 0.436 280 S N -0.769 114.987 115.700 0.092 0.000 2.483 280 S HA 0.053 4.523 4.470 -0.000 0.000 0.221 280 S C 0.552 175.195 174.600 0.071 0.000 1.030 280 S CA 0.626 58.874 58.200 0.080 0.000 0.925 280 S CB -0.058 63.188 63.200 0.077 0.000 0.795 280 S HN 0.297 nan 8.310 nan 0.000 0.511 281 D N 2.115 122.560 120.400 0.074 0.000 2.357 281 D HA 0.480 5.120 4.640 -0.000 0.000 0.284 281 D C 1.330 177.668 176.300 0.063 0.000 1.184 281 D CA 0.247 54.287 54.000 0.066 0.000 0.973 281 D CB -0.912 39.931 40.800 0.072 0.000 0.945 281 D HN 0.388 nan 8.370 nan 0.000 0.279 282 G N -1.080 107.759 108.800 0.064 0.000 2.504 282 G HA2 0.472 4.432 3.960 -0.000 0.000 0.257 282 G HA3 0.472 4.432 3.960 -0.000 0.000 0.257 282 G C -0.259 174.694 174.900 0.088 0.000 1.451 282 G CA -0.374 44.765 45.100 0.064 0.000 1.059 282 G HN 0.313 nan 8.290 nan 0.000 0.550 283 S N -2.017 113.756 115.700 0.121 0.000 2.851 283 S HA 0.727 5.197 4.470 -0.000 0.000 0.317 283 S C -0.769 173.934 174.600 0.173 0.000 1.144 283 S CA -0.466 57.843 58.200 0.182 0.000 0.862 283 S CB 1.520 64.954 63.200 0.389 0.000 1.259 283 S HN 0.463 nan 8.310 nan 0.000 0.564 284 I N 0.362 121.040 120.570 0.180 0.000 3.095 284 I HA 0.549 4.719 4.170 -0.000 0.000 0.310 284 I C -1.662 174.593 176.117 0.230 0.000 1.196 284 I CA -0.513 60.877 61.300 0.150 0.000 0.985 284 I CB 2.461 40.453 38.000 -0.014 0.000 1.250 284 I HN 0.617 nan 8.210 nan 0.000 0.446 285 W N 4.312 125.609 121.300 -0.005 0.000 3.137 285 W HA 0.458 5.118 4.660 -0.000 0.000 0.324 285 W C -2.155 174.337 176.519 -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 31.716 29.460 0.051 0.000 1.424 285 W HN 0.526 nan 8.180 nan 0.000 0.566 286 N N 4.063 122.403 118.700 -0.601 0.000 5.160 286 N HA 0.072 4.812 4.740 -0.000 0.000 0.154 286 N C -2.603 172.566 175.510 -0.567 0.000 1.159 286 N CA -0.569 52.268 53.050 -0.355 0.000 1.002 286 N CB 1.151 39.556 38.487 -0.135 0.000 1.603 286 N HN -0.048 nan 8.380 nan 0.000 0.997 287 P HA 0.022 nan 4.420 nan 0.000 0.225 287 P C 0.332 177.513 177.300 -0.199 0.000 1.148 287 P CA 0.912 63.803 63.100 -0.348 0.000 0.779 287 P CB 0.362 32.032 31.700 -0.051 0.000 0.780 288 D N -1.080 119.238 120.400 -0.136 0.000 2.347 288 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 288 D C 1.059 177.302 176.300 -0.094 0.000 0.985 288 D CA 0.900 54.853 54.000 -0.079 0.000 0.879 288 D CB 0.004 40.784 40.800 -0.034 0.000 0.919 288 D HN 0.103 nan 8.370 nan 0.000 0.526 289 G N 0.979 109.686 108.800 -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 -0.687 174.141 174.900 -0.120 0.000 1.199 289 G CA -0.902 44.111 45.100 -0.145 0.000 0.946 289 G HN 0.111 nan 8.290 nan 0.000 0.558 290 I N 2.524 122.981 120.570 -0.187 0.000 2.342 290 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 290 I C 0.453 176.426 176.117 -0.239 0.000 1.010 290 I CA -0.631 60.578 61.300 -0.152 0.000 1.308 290 I CB 1.557 39.405 38.000 -0.253 0.000 1.400 290 I HN 0.552 nan 8.210 nan 0.000 0.488 291 D N 8.309 128.608 120.400 -0.169 0.000 2.312 291 D HA 0.153 4.793 4.640 -0.000 0.000 0.252 291 D C -1.865 174.250 176.300 -0.309 0.000 1.150 291 D CA -1.616 52.210 54.000 -0.290 0.000 0.870 291 D CB 2.096 42.828 40.800 -0.113 0.000 1.153 291 D HN 0.205 nan 8.370 nan 0.000 0.457 292 P HA -0.200 nan 4.420 nan 0.000 0.215 292 P C 1.231 178.456 177.300 -0.125 0.000 1.163 292 P CA 1.644 64.616 63.100 -0.212 0.000 0.894 292 P CB 0.244 31.822 31.700 -0.203 0.000 0.791 293 K N 0.366 120.699 120.400 -0.112 0.000 1.991 293 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 293 K C 1.969 178.556 176.600 -0.022 0.000 1.049 293 K CA 1.913 58.168 56.287 -0.053 0.000 0.932 293 K CB -0.758 31.724 32.500 -0.030 0.000 0.717 293 K HN 0.072 nan 8.250 nan 0.000 0.441 294 E N 0.103 120.299 120.200 -0.006 0.000 2.021 294 E HA -0.240 4.109 4.350 -0.000 0.000 0.200 294 E C 2.033 178.625 176.600 -0.014 0.000 1.015 294 E CA 1.577 58.030 56.400 0.088 0.000 0.824 294 E CB -0.370 29.476 29.700 0.243 0.000 0.762 294 E HN 0.223 nan 8.360 nan 0.000 0.454 295 L N 1.630 122.619 121.223 -0.390 0.000 2.129 295 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 295 L C 2.250 179.041 176.870 -0.133 0.000 1.087 295 L CA 1.887 56.283 54.840 -0.740 0.000 0.757 295 L CB -0.342 41.123 42.059 -0.989 0.000 0.896 295 L HN 0.171 nan 8.230 nan 0.000 0.434 296 E N -0.843 119.396 120.200 0.065 0.000 2.017 296 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 296 E C 1.750 178.413 176.600 0.106 0.000 0.997 296 E CA 1.519 58.018 56.400 0.164 0.000 0.804 296 E CB -0.134 29.580 29.700 0.023 0.000 0.757 296 E HN 0.517 nan 8.360 nan 0.000 0.448 297 D N -0.092 120.346 120.400 0.063 0.000 2.190 297 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 297 D C 1.714 178.032 176.300 0.029 0.000 0.992 297 D CA 0.845 54.870 54.000 0.042 0.000 0.854 297 D CB -0.306 40.522 40.800 0.047 0.000 0.936 297 D HN 0.224 nan 8.370 nan 0.000 0.462 298 F N 1.877 121.778 119.950 -0.081 0.000 2.060 298 F HA -0.201 4.326 4.527 -0.000 0.000 0.295 298 F C 2.359 178.020 175.800 -0.231 0.000 1.120 298 F CA 1.449 59.348 58.000 -0.170 0.000 1.205 298 F CB -0.009 39.004 39.000 0.022 0.000 0.986 298 F HN -0.251 nan 8.300 nan 0.000 0.470 299 K N 0.353 120.937 120.400 0.307 0.000 2.281 299 K HA -0.167 4.153 4.320 -0.000 0.000 0.203 299 K C 1.834 178.480 176.600 0.078 0.000 1.046 299 K CA 1.313 57.755 56.287 0.258 0.000 0.938 299 K CB -0.432 32.316 32.500 0.413 0.000 0.737 299 K HN 0.403 nan 8.250 nan 0.000 0.458 300 L N 0.381 121.605 121.223 0.002 0.000 2.200 300 L HA 0.003 4.343 4.340 -0.000 0.000 0.200 300 L C 2.289 179.098 176.870 -0.101 0.000 1.072 300 L CA 1.529 56.349 54.840 -0.032 0.000 0.787 300 L CB -0.831 41.215 42.059 -0.021 0.000 0.957 300 L HN 0.469 nan 8.230 nan 0.000 0.459 301 Q N 0.339 120.011 119.800 -0.214 0.000 2.297 301 Q HA -0.176 4.164 4.340 -0.000 0.000 0.208 301 Q C -0.789 175.056 176.000 -0.258 0.000 0.981 301 Q CA 1.277 56.921 55.803 -0.265 0.000 0.876 301 Q CB 0.003 28.525 28.738 -0.359 0.000 0.921 301 Q HN 0.764 nan 8.270 nan 0.000 0.446 302 H N -4.688 114.292 119.070 -0.150 0.000 3.174 302 H HA 0.430 4.986 4.556 -0.000 0.000 0.307 302 H C 0.303 175.579 175.328 -0.087 0.000 1.116 302 H CA -0.350 55.611 56.048 -0.145 0.000 1.489 302 H CB 0.206 29.838 29.762 -0.216 0.000 2.104 302 H HN 0.155 nan 8.280 nan 0.000 0.414 303 G N 1.953 110.833 108.800 0.133 0.000 2.685 303 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.357 303 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.357 303 G C 0.670 175.687 174.900 0.194 0.000 1.272 303 G CA 1.150 46.334 45.100 0.141 0.000 0.972 303 G HN 1.095 nan 8.290 nan 0.000 0.550 304 S N -0.446 115.394 115.700 0.232 0.000 2.681 304 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 304 S C 1.803 176.671 174.600 0.447 0.000 1.209 304 S CA 0.286 58.645 58.200 0.266 0.000 0.988 304 S CB 0.723 64.040 63.200 0.195 0.000 1.006 304 S HN 1.262 nan 8.310 nan 0.000 0.558 305 I N 0.829 121.566 120.570 0.278 0.000 3.444 305 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 305 I C 0.078 176.223 176.117 0.045 0.000 1.302 305 I CA 0.131 61.480 61.300 0.083 0.000 1.368 305 I CB -0.765 37.033 38.000 -0.337 0.000 1.048 305 I HN 0.233 nan 8.210 nan 0.000 0.487 306 L N 3.662 125.035 121.223 0.250 0.000 2.667 306 L HA 0.217 4.557 4.340 -0.000 0.000 0.278 306 L C 1.483 178.534 176.870 0.303 0.000 1.217 306 L CA 1.093 56.058 54.840 0.208 0.000 0.935 306 L CB -1.182 40.993 42.059 0.192 0.000 1.193 306 L HN 0.658 nan 8.230 nan 0.000 0.493 307 G N 3.267 112.159 108.800 0.155 0.000 2.182 307 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 307 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 307 G C 0.090 175.071 174.900 0.135 0.000 1.042 307 G CA -0.136 45.068 45.100 0.173 0.000 0.775 307 G HN 0.565 nan 8.290 nan 0.000 0.501 308 F N 1.698 121.398 119.950 -0.416 0.000 2.541 308 F HA 0.523 5.050 4.527 -0.000 0.000 0.378 308 F C -1.574 174.084 175.800 -0.235 0.000 1.068 308 F CA -2.563 54.967 58.000 -0.785 0.000 1.199 308 F CB 0.616 39.085 39.000 -0.886 0.000 1.091 308 F HN 0.027 nan 8.300 nan 0.000 0.555 309 P HA 0.072 nan 4.420 nan 0.000 0.268 309 P C -1.004 175.743 177.300 -0.921 0.000 1.205 309 P CA 0.597 63.392 63.100 -0.508 0.000 0.771 309 P CB 0.332 31.846 31.700 -0.309 0.000 0.858 310 K N -0.365 119.745 120.400 -0.482 0.000 3.299 310 K HA -0.047 4.273 4.320 -0.000 0.000 0.284 310 K C -0.428 176.020 176.600 -0.253 0.000 1.235 310 K CA 0.648 56.716 56.287 -0.365 0.000 0.833 310 K CB -2.246 30.005 32.500 -0.415 0.000 1.330 310 K HN 0.591 nan 8.250 nan 0.000 0.510 311 A N 1.438 124.157 122.820 -0.168 0.000 2.497 311 A HA 0.469 4.789 4.320 -0.000 0.000 0.280 311 A C -0.889 176.726 177.584 0.052 0.000 1.065 311 A CA -0.797 51.254 52.037 0.023 0.000 0.781 311 A CB 1.279 20.385 19.000 0.176 0.000 1.289 311 A HN 0.133 nan 8.150 nan 0.000 0.415 312 K N 3.356 123.828 120.400 0.120 0.000 2.349 312 K HA 0.460 4.780 4.320 -0.000 0.000 0.288 312 K C -2.694 174.003 176.600 0.161 0.000 1.058 312 K CA -1.898 54.465 56.287 0.128 0.000 0.953 312 K CB 0.364 32.965 32.500 0.167 0.000 0.997 312 K HN 0.296 nan 8.250 nan 0.000 0.477 313 P HA -0.096 nan 4.420 nan 0.000 0.257 313 P C -1.325 176.042 177.300 0.111 0.000 1.359 313 P CA 0.080 63.241 63.100 0.102 0.000 1.239 313 P CB -0.437 31.293 31.700 0.050 0.000 1.549 314 Y N 3.092 123.431 120.300 0.065 0.000 2.569 314 Y HA 0.148 4.698 4.550 -0.000 0.000 0.332 314 Y C 0.251 176.147 175.900 -0.007 0.000 1.120 314 Y CA -0.009 58.102 58.100 0.019 0.000 1.416 314 Y CB 0.300 38.876 38.460 0.192 0.000 1.210 314 Y HN 0.192 nan 8.280 nan 0.000 0.528 315 E N 4.372 124.231 120.200 -0.568 0.000 2.165 315 E HA 0.719 5.069 4.350 -0.000 0.000 0.266 315 E C -0.364 175.834 176.600 -0.671 0.000 0.889 315 E CA 0.031 56.133 56.400 -0.497 0.000 0.756 315 E CB 1.333 30.895 29.700 -0.230 0.000 1.131 315 E HN 0.984 nan 8.360 nan 0.000 0.411 316 G N 1.433 109.909 108.800 -0.541 0.000 2.361 316 G HA2 0.156 4.116 3.960 -0.000 0.000 0.305 316 G HA3 0.156 4.116 3.960 -0.000 0.000 0.305 316 G C -0.997 173.823 174.900 -0.134 0.000 1.367 316 G CA -0.406 44.489 45.100 -0.341 0.000 0.951 316 G HN 0.642 nan 8.290 nan 0.000 0.615 317 S N 0.742 116.467 115.700 0.043 0.000 2.481 317 S HA 0.370 4.840 4.470 -0.000 0.000 0.276 317 S C 2.009 176.818 174.600 0.348 0.000 1.247 317 S CA -0.059 58.243 58.200 0.169 0.000 1.053 317 S CB 0.712 63.985 63.200 0.121 0.000 0.925 317 S HN 1.610 nan 8.310 nan 0.000 0.491 318 I N 1.185 122.024 120.570 0.448 0.000 2.502 318 I HA -0.164 4.006 4.170 -0.000 0.000 0.258 318 I C 1.340 177.580 176.117 0.205 0.000 1.172 318 I CA 1.228 62.727 61.300 0.332 0.000 1.430 318 I CB -1.670 36.415 38.000 0.143 0.000 1.086 318 I HN 0.506 nan 8.210 nan 0.000 0.440 319 L N 1.252 122.590 121.223 0.192 0.000 2.131 319 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 319 L C 2.531 179.502 176.870 0.168 0.000 1.092 319 L CA 1.648 56.582 54.840 0.157 0.000 0.759 319 L CB -1.246 40.904 42.059 0.152 0.000 0.903 319 L HN 0.195 nan 8.230 nan 0.000 0.435 320 E N -0.214 120.104 120.200 0.197 0.000 2.285 320 E HA 0.137 4.487 4.350 -0.000 0.000 0.194 320 E C 1.067 177.794 176.600 0.212 0.000 0.997 320 E CA 0.493 57.005 56.400 0.186 0.000 0.845 320 E CB -0.198 29.601 29.700 0.165 0.000 0.782 320 E HN 0.403 nan 8.360 nan 0.000 0.491 321 A N 1.135 124.115 122.820 0.266 0.000 2.586 321 A HA -0.075 4.245 4.320 -0.000 0.000 0.231 321 A C 0.017 177.725 177.584 0.207 0.000 1.055 321 A CA 0.248 52.451 52.037 0.277 0.000 0.756 321 A CB 0.032 19.130 19.000 0.162 0.000 0.988 321 A HN 0.081 nan 8.150 nan 0.000 0.509 322 D N 0.174 120.730 120.400 0.259 0.000 2.313 322 D HA 0.512 5.152 4.640 -0.000 0.000 0.239 322 D C -0.265 176.090 176.300 0.092 0.000 1.142 322 D CA 0.329 54.432 54.000 0.172 0.000 0.847 322 D CB 0.341 41.255 40.800 0.190 0.000 1.082 322 D HN 0.847 nan 8.370 nan 0.000 0.480 323 C N 1.880 121.207 119.300 0.045 0.000 3.306 323 C HA 0.458 4.918 4.460 -0.000 0.000 0.335 323 C C 0.721 175.723 174.990 0.019 0.000 1.382 323 C CA -0.760 58.255 59.018 -0.005 0.000 1.254 323 C CB 1.153 28.871 27.740 -0.038 0.000 1.555 323 C HN 0.501 nan 8.230 nan 0.000 0.463 324 D N 0.920 121.330 120.400 0.017 0.000 2.149 324 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 324 D C 0.795 177.110 176.300 0.025 0.000 0.967 324 D CA 1.636 55.650 54.000 0.024 0.000 0.848 324 D CB 0.138 40.952 40.800 0.023 0.000 0.998 324 D HN 0.794 nan 8.370 nan 0.000 0.474 325 I N -0.386 120.215 120.570 0.052 0.000 2.436 325 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 325 I C -0.904 175.262 176.117 0.082 0.000 1.010 325 I CA -0.939 60.388 61.300 0.044 0.000 1.098 325 I CB 2.709 40.729 38.000 0.034 0.000 1.266 325 I HN -0.176 nan 8.210 nan 0.000 0.434 326 L N 8.805 130.047 121.223 0.032 0.000 2.319 326 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 326 L C -0.719 176.172 176.870 0.035 0.000 1.005 326 L CA -0.548 54.319 54.840 0.046 0.000 0.828 326 L CB 1.699 43.769 42.059 0.019 0.000 1.227 326 L HN 0.785 nan 8.230 nan 0.000 0.415 327 I N 3.648 124.268 120.570 0.082 0.000 2.371 327 I HA 0.446 4.616 4.170 -0.000 0.000 0.282 327 I C -2.524 173.638 176.117 0.075 0.000 1.031 327 I CA -2.260 59.077 61.300 0.063 0.000 1.180 327 I CB 1.348 39.389 38.000 0.069 0.000 1.336 327 I HN 0.393 nan 8.210 nan 0.000 0.467 328 P HA 0.192 nan 4.420 nan 0.000 0.268 328 P C 0.157 177.500 177.300 0.071 0.000 1.541 328 P CA 0.027 63.170 63.100 0.072 0.000 1.093 328 P CB 0.862 32.603 31.700 0.069 0.000 1.551 329 A N 2.730 125.600 122.820 0.084 0.000 3.282 329 A HA 0.681 5.001 4.320 -0.000 0.000 0.287 329 A C 0.444 178.077 177.584 0.082 0.000 1.366 329 A CA -0.114 51.970 52.037 0.078 0.000 1.069 329 A CB -0.437 18.615 19.000 0.086 0.000 1.109 329 A HN 0.465 nan 8.150 nan 0.000 0.638 330 A N -1.058 121.812 122.820 0.082 0.000 2.483 330 A HA 0.706 5.026 4.320 -0.000 0.000 0.306 330 A C 0.140 177.775 177.584 0.084 0.000 1.137 330 A CA -0.198 51.890 52.037 0.084 0.000 0.626 330 A CB -0.539 18.516 19.000 0.092 0.000 1.352 330 A HN 0.886 nan 8.150 nan 0.000 0.508 331 S N 0.720 116.470 115.700 0.083 0.000 3.658 331 S HA -0.092 4.378 4.470 -0.000 0.000 0.437 331 S C 0.452 175.104 174.600 0.086 0.000 1.120 331 S CA 1.378 59.627 58.200 0.081 0.000 0.854 331 S CB -0.226 63.019 63.200 0.075 0.000 0.724 331 S HN 0.837 nan 8.310 nan 0.000 0.438 332 E N 2.835 123.088 120.200 0.088 0.000 2.459 332 E HA -0.050 4.300 4.350 -0.000 0.000 0.264 332 E C 0.306 176.956 176.600 0.083 0.000 1.055 332 E CA -0.030 56.427 56.400 0.094 0.000 0.957 332 E CB 0.203 29.956 29.700 0.089 0.000 0.952 332 E HN 0.571 nan 8.360 nan 0.000 0.448 333 K N 2.250 122.706 120.400 0.093 0.000 4.971 333 K HA -0.325 3.995 4.320 -0.000 0.000 0.296 333 K C 0.091 176.741 176.600 0.084 0.000 0.724 333 K CA 0.913 57.254 56.287 0.090 0.000 0.844 333 K CB -0.514 32.027 32.500 0.068 0.000 1.993 333 K HN 0.534 nan 8.250 nan 0.000 0.384 334 Q N 1.667 121.527 119.800 0.100 0.000 2.304 334 Q HA 0.267 4.607 4.340 -0.000 0.000 0.204 334 Q C 0.233 176.302 176.000 0.115 0.000 0.936 334 Q CA 0.639 56.501 55.803 0.098 0.000 0.878 334 Q CB 0.502 29.301 28.738 0.102 0.000 0.983 334 Q HN 0.712 nan 8.270 nan 0.000 0.516 335 L N 2.054 123.367 121.223 0.151 0.000 2.283 335 L HA 0.322 4.662 4.340 -0.000 0.000 0.287 335 L C -0.149 176.807 176.870 0.143 0.000 1.073 335 L CA -0.459 54.505 54.840 0.205 0.000 0.822 335 L CB 0.660 42.934 42.059 0.359 0.000 1.186 335 L HN 0.149 nan 8.230 nan 0.000 0.436 336 T N -1.777 112.821 114.554 0.072 0.000 2.926 336 T HA 0.249 4.599 4.350 -0.000 0.000 0.289 336 T C 0.814 175.483 174.700 -0.052 0.000 1.054 336 T CA -0.982 61.126 62.100 0.014 0.000 1.015 336 T CB 2.000 70.878 68.868 0.017 0.000 1.167 336 T HN 0.464 nan 8.240 nan 0.000 0.526 337 K N 0.214 120.573 120.400 -0.068 0.000 2.218 337 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 337 K C 2.164 178.721 176.600 -0.071 0.000 1.046 337 K CA 1.626 57.855 56.287 -0.096 0.000 0.933 337 K CB -0.422 32.037 32.500 -0.068 0.000 0.728 337 K HN 0.550 nan 8.250 nan 0.000 0.454 338 S N 1.265 116.943 115.700 -0.037 0.000 2.349 338 S HA -0.184 4.286 4.470 -0.000 0.000 0.216 338 S C 1.510 176.102 174.600 -0.013 0.000 1.033 338 S CA 1.844 60.032 58.200 -0.019 0.000 1.021 338 S CB -0.453 62.746 63.200 -0.002 0.000 0.968 338 S HN 0.729 nan 8.310 nan 0.000 0.426 339 N N 0.610 119.314 118.700 0.007 0.000 2.422 339 N HA 0.213 4.953 4.740 -0.000 0.000 0.181 339 N C 1.831 177.362 175.510 0.035 0.000 1.080 339 N CA 0.655 53.725 53.050 0.034 0.000 0.893 339 N CB -0.183 38.345 38.487 0.069 0.000 0.973 339 N HN 0.408 nan 8.380 nan 0.000 0.456 340 A N 2.720 125.509 122.820 -0.050 0.000 1.869 340 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 340 A C -0.158 177.356 177.584 -0.116 0.000 1.203 340 A CA 1.575 53.477 52.037 -0.226 0.000 0.638 340 A CB -1.640 16.995 19.000 -0.607 0.000 0.831 340 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 1.218 178.542 177.300 0.039 0.000 1.167 341 P CA 1.063 64.147 63.100 -0.026 0.000 0.763 341 P CB 0.014 31.691 31.700 -0.038 0.000 0.835 342 R N 0.082 120.618 120.500 0.061 0.000 2.397 342 R HA 0.128 4.468 4.340 -0.000 0.000 0.241 342 R C 0.179 176.551 176.300 0.120 0.000 0.914 342 R CA -0.039 56.108 56.100 0.078 0.000 1.071 342 R CB 0.277 30.613 30.300 0.060 0.000 1.116 342 R HN 0.034 nan 8.270 nan 0.000 0.524 343 V N 0.002 120.020 119.914 0.174 0.000 2.811 343 V HA 0.210 4.330 4.120 -0.000 0.000 0.302 343 V C 0.443 176.634 176.094 0.161 0.000 1.063 343 V CA -0.369 62.053 62.300 0.202 0.000 1.088 343 V CB 1.582 33.596 31.823 0.318 0.000 0.982 343 V HN 0.036 nan 8.190 nan 0.000 0.485 344 K N 2.573 123.052 120.400 0.132 0.000 2.348 344 K HA 0.438 4.758 4.320 -0.000 0.000 0.194 344 K C 0.885 177.534 176.600 0.082 0.000 1.052 344 K CA 0.890 57.242 56.287 0.109 0.000 1.004 344 K CB 0.117 32.686 32.500 0.115 0.000 0.873 344 K HN 0.950 nan 8.250 nan 0.000 0.523 345 A N 2.019 124.876 122.820 0.062 0.000 2.425 345 A HA 0.183 4.503 4.320 -0.000 0.000 0.249 345 A C 0.852 178.434 177.584 -0.003 0.000 1.084 345 A CA -0.057 51.993 52.037 0.023 0.000 0.781 345 A CB 0.461 19.462 19.000 0.001 0.000 1.019 345 A HN -0.074 nan 8.150 nan 0.000 0.490 346 K N 0.863 121.262 120.400 -0.001 0.000 2.393 346 K HA 0.293 4.613 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 0.770 57.054 56.287 -0.004 0.000 1.064 346 K CB 0.006 32.518 32.500 0.021 0.000 0.833 346 K HN 0.697 nan 8.250 nan 0.000 0.521 347 I N 1.169 121.697 120.570 -0.069 0.000 2.534 347 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 347 I C -0.807 175.224 176.117 -0.142 0.000 1.077 347 I CA -0.610 60.628 61.300 -0.103 0.000 1.051 347 I CB 2.236 40.197 38.000 -0.065 0.000 1.234 347 I HN -0.233 nan 8.210 nan 0.000 0.425 348 I N 5.887 126.331 120.570 -0.209 0.000 2.405 348 I HA 0.406 4.576 4.170 -0.000 0.000 0.280 348 I C 0.231 176.251 176.117 -0.161 0.000 1.027 348 I CA -0.391 60.780 61.300 -0.214 0.000 1.161 348 I CB 1.528 39.301 38.000 -0.377 0.000 1.300 348 I HN 0.590 nan 8.210 nan 0.000 0.463 349 A N 6.164 128.916 122.820 -0.112 0.000 2.391 349 A HA 0.340 4.660 4.320 -0.000 0.000 0.316 349 A C 0.223 177.767 177.584 -0.067 0.000 1.381 349 A CA -0.466 51.508 52.037 -0.105 0.000 0.998 349 A CB -0.137 18.803 19.000 -0.099 0.000 1.147 349 A HN 0.693 nan 8.150 nan 0.000 0.545 350 E N 2.553 122.714 120.200 -0.064 0.000 1.881 350 E HA 0.149 4.499 4.350 -0.000 0.000 0.264 350 E C 1.297 177.883 176.600 -0.023 0.000 1.243 350 E CA 0.173 56.558 56.400 -0.024 0.000 0.965 350 E CB 0.599 30.295 29.700 -0.005 0.000 1.055 350 E HN 0.802 nan 8.360 nan 0.000 0.412 351 G N 2.906 111.703 108.800 -0.005 0.000 2.430 351 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 351 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 351 G C 0.730 175.641 174.900 0.017 0.000 1.146 351 G CA 0.395 45.494 45.100 -0.002 0.000 0.793 351 G HN 0.535 nan 8.290 nan 0.000 0.537 352 A N -0.036 122.807 122.820 0.038 0.000 2.287 352 A HA 0.531 4.851 4.320 -0.000 0.000 0.273 352 A C 0.020 177.642 177.584 0.064 0.000 1.091 352 A CA -0.574 51.497 52.037 0.056 0.000 0.817 352 A CB 0.367 19.410 19.000 0.071 0.000 1.069 352 A HN 0.170 nan 8.150 nan 0.000 0.492 353 N N 0.308 119.057 118.700 0.081 0.000 2.430 353 N HA 0.369 5.109 4.740 -0.000 0.000 0.265 353 N C 0.672 176.267 175.510 0.142 0.000 1.100 353 N CA 1.422 54.536 53.050 0.106 0.000 0.961 353 N CB 0.902 39.455 38.487 0.109 0.000 1.075 353 N HN 1.262 nan 8.380 nan 0.000 0.478 354 G N 4.376 113.275 108.800 0.166 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 -1.669 173.327 174.900 0.161 0.000 1.054 354 G CA -0.352 44.868 45.100 0.201 0.000 1.123 354 G HN 0.550 nan 8.290 nan 0.000 0.512 355 P HA 0.108 nan 4.420 nan 0.000 0.257 355 P C 0.643 178.029 177.300 0.144 0.000 1.241 355 P CA 1.301 64.475 63.100 0.124 0.000 0.816 355 P CB 0.536 32.296 31.700 0.100 0.000 1.150 356 T N -2.035 112.622 114.554 0.172 0.000 2.848 356 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 356 T C 0.101 174.926 174.700 0.208 0.000 0.995 356 T CA -0.457 61.769 62.100 0.211 0.000 0.970 356 T CB 1.396 70.435 68.868 0.285 0.000 0.976 356 T HN -0.040 nan 8.240 nan 0.000 0.441 357 T N 1.563 116.212 114.554 0.158 0.000 2.860 357 T HA 0.323 4.673 4.350 -0.000 0.000 0.299 357 T C -1.684 173.095 174.700 0.131 0.000 1.045 357 T CA -1.331 60.837 62.100 0.114 0.000 1.071 357 T CB 0.296 69.194 68.868 0.050 0.000 0.985 357 T HN 0.333 nan 8.240 nan 0.000 0.537 358 P HA -0.080 nan 4.420 nan 0.000 0.218 358 P C 1.604 178.940 177.300 0.060 0.000 1.148 358 P CA 0.728 63.892 63.100 0.107 0.000 0.822 358 P CB 0.132 31.824 31.700 -0.012 0.000 0.784 359 E N -0.431 119.777 120.200 0.013 0.000 2.028 359 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 359 E C 2.140 178.702 176.600 -0.062 0.000 0.984 359 E CA 1.394 57.780 56.400 -0.024 0.000 0.800 359 E CB -1.013 28.663 29.700 -0.039 0.000 0.758 359 E HN 0.046 nan 8.360 nan 0.000 0.448 360 A N 1.785 124.556 122.820 -0.082 0.000 1.948 360 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 360 A C 1.828 179.284 177.584 -0.215 0.000 1.177 360 A CA 2.021 53.904 52.037 -0.257 0.000 0.636 360 A CB -0.534 18.384 19.000 -0.136 0.000 0.815 360 A HN 0.149 nan 8.150 nan 0.000 0.449 361 D N -0.151 120.297 120.400 0.081 0.000 2.092 361 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 361 D C 1.931 178.300 176.300 0.115 0.000 0.994 361 D CA 1.646 55.771 54.000 0.209 0.000 0.828 361 D CB -0.334 40.580 40.800 0.190 0.000 0.963 361 D HN 0.522 nan 8.370 nan 0.000 0.450 362 K N 0.012 120.434 120.400 0.036 0.000 2.044 362 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 362 K C 2.172 178.764 176.600 -0.014 0.000 1.049 362 K CA 0.835 57.130 56.287 0.014 0.000 0.927 362 K CB -0.180 32.316 32.500 -0.008 0.000 0.713 362 K HN 0.053 nan 8.250 nan 0.000 0.443 363 I N 0.381 120.886 120.570 -0.108 0.000 2.127 363 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 363 I C 2.007 178.078 176.117 -0.077 0.000 1.075 363 I CA 1.547 62.751 61.300 -0.161 0.000 1.334 363 I CB -0.488 37.312 38.000 -0.334 0.000 1.040 363 I HN 0.015 nan 8.210 nan 0.000 0.405 364 F N -0.007 119.959 119.950 0.026 0.000 2.095 364 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 364 F C 2.440 178.253 175.800 0.021 0.000 1.104 364 F CA 1.487 59.502 58.000 0.025 0.000 1.232 364 F CB -1.338 37.677 39.000 0.025 0.000 0.987 364 F HN 0.040 nan 8.300 nan 0.000 0.475 365 L N 0.145 121.499 121.223 0.219 0.000 1.990 365 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 365 L C 2.261 179.183 176.870 0.087 0.000 1.072 365 L CA 1.891 56.806 54.840 0.125 0.000 0.755 365 L CB -0.537 41.576 42.059 0.090 0.000 0.889 365 L HN 0.158 nan 8.230 nan 0.000 0.432 366 E N 0.085 120.324 120.200 0.065 0.000 2.085 366 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 366 E C 1.602 178.234 176.600 0.053 0.000 0.994 366 E CA 1.639 58.064 56.400 0.042 0.000 0.801 366 E CB -0.110 29.601 29.700 0.018 0.000 0.743 366 E HN 0.622 nan 8.360 nan 0.000 0.453 367 R N 0.597 121.144 120.500 0.078 0.000 2.568 367 R HA 0.186 4.526 4.340 -0.000 0.000 0.288 367 R C -0.202 176.158 176.300 0.100 0.000 1.077 367 R CA -0.066 56.085 56.100 0.085 0.000 1.102 367 R CB -0.442 29.911 30.300 0.088 0.000 1.278 367 R HN 0.005 nan 8.270 nan 0.000 0.560 368 N N 1.158 119.913 118.700 0.091 0.000 2.716 368 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 368 N C -0.701 174.855 175.510 0.078 0.000 1.033 368 N CA 0.769 53.865 53.050 0.077 0.000 0.727 368 N CB -0.398 38.120 38.487 0.051 0.000 0.950 368 N HN 0.393 nan 8.380 nan 0.000 0.541 369 I N 1.132 121.767 120.570 0.109 0.000 2.325 369 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 369 I C 0.918 177.025 176.117 -0.017 0.000 1.019 369 I CA -0.099 61.224 61.300 0.037 0.000 1.302 369 I CB 1.228 39.256 38.000 0.047 0.000 1.401 369 I HN 0.125 nan 8.210 nan 0.000 0.485 370 M N 7.550 127.121 119.600 -0.050 0.000 2.105 370 M HA 0.323 4.803 4.480 -0.000 0.000 0.350 370 M C -1.227 174.977 176.300 -0.160 0.000 1.308 370 M CA -0.372 54.891 55.300 -0.062 0.000 1.108 370 M CB 0.687 33.279 32.600 -0.015 0.000 1.622 370 M HN 0.273 nan 8.290 nan 0.000 0.468 371 V N 7.528 127.344 119.914 -0.163 0.000 2.347 371 V HA 0.342 4.462 4.120 -0.000 0.000 0.280 371 V C 0.074 176.047 176.094 -0.202 0.000 1.021 371 V CA -0.578 61.604 62.300 -0.196 0.000 0.847 371 V CB 1.036 32.770 31.823 -0.148 0.000 0.990 371 V HN 0.759 nan 8.190 nan 0.000 0.444 372 I N 7.618 128.045 120.570 -0.238 0.000 2.363 372 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 372 I C -2.141 173.898 176.117 -0.131 0.000 1.075 372 I CA -1.810 59.330 61.300 -0.267 0.000 1.333 372 I CB 0.958 38.785 38.000 -0.288 0.000 1.415 372 I HN 0.389 nan 8.210 nan 0.000 0.502 373 P HA -0.076 nan 4.420 nan 0.000 0.263 373 P C 0.124 177.411 177.300 -0.022 0.000 1.175 373 P CA 0.032 63.106 63.100 -0.043 0.000 0.761 373 P CB 0.434 32.108 31.700 -0.042 0.000 0.794 374 D N 3.272 123.669 120.400 -0.005 0.000 2.123 374 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 374 D C 1.661 177.951 176.300 -0.017 0.000 0.992 374 D CA 1.180 55.182 54.000 0.004 0.000 0.833 374 D CB -1.088 39.751 40.800 0.065 0.000 0.954 374 D HN 0.174 nan 8.370 nan 0.000 0.455 375 L N -0.822 120.381 121.223 -0.033 0.000 2.051 375 L HA -0.199 4.141 4.340 -0.000 0.000 0.214 375 L C 2.425 179.276 176.870 -0.032 0.000 1.076 375 L CA 1.770 56.553 54.840 -0.094 0.000 0.758 375 L CB -0.764 41.093 42.059 -0.337 0.000 0.890 375 L HN 0.299 nan 8.230 nan 0.000 0.433 376 Y N -2.464 117.759 120.300 -0.128 0.000 2.314 376 Y HA -0.050 4.500 4.550 -0.000 0.000 0.294 376 Y C 2.287 178.146 175.900 -0.068 0.000 1.139 376 Y CA 0.833 58.877 58.100 -0.095 0.000 1.162 376 Y CB -0.142 38.268 38.460 -0.084 0.000 1.121 376 Y HN 0.082 nan 8.280 nan 0.000 0.529 377 L N 2.145 123.126 121.223 -0.404 0.000 2.081 377 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 377 L C 1.452 178.134 176.870 -0.314 0.000 1.080 377 L CA 2.596 57.150 54.840 -0.476 0.000 0.754 377 L CB -0.884 41.029 42.059 -0.243 0.000 0.893 377 L HN 0.658 nan 8.230 nan 0.000 0.433 378 N N -1.800 116.792 118.700 -0.181 0.000 2.251 378 N HA 0.152 4.892 4.740 -0.000 0.000 0.217 378 N C 1.141 176.591 175.510 -0.101 0.000 1.124 378 N CA 0.533 53.514 53.050 -0.116 0.000 0.843 378 N CB 0.167 38.623 38.487 -0.053 0.000 1.024 378 N HN 0.186 nan 8.380 nan 0.000 0.501 379 A N 0.294 123.033 122.820 -0.134 0.000 2.252 379 A HA 0.207 4.527 4.320 -0.000 0.000 0.207 379 A C 2.025 179.549 177.584 -0.101 0.000 1.194 379 A CA 0.473 52.453 52.037 -0.095 0.000 0.809 379 A CB -0.660 18.293 19.000 -0.078 0.000 0.814 379 A HN 0.507 nan 8.150 nan 0.000 0.482 380 G N -0.109 108.624 108.800 -0.111 0.000 2.422 380 G HA2 0.043 4.003 3.960 -0.000 0.000 0.218 380 G HA3 0.043 4.003 3.960 -0.000 0.000 0.218 380 G C 1.399 176.252 174.900 -0.078 0.000 1.140 380 G CA 1.026 46.071 45.100 -0.091 0.000 0.775 380 G HN 0.580 nan 8.290 nan 0.000 0.545 381 G N 0.673 109.438 108.800 -0.059 0.000 2.402 381 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 381 G HA3 -0.122 3.838 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 1.290 46.364 45.100 -0.042 0.000 0.777 381 G HN 0.309 nan 8.290 nan 0.000 0.539 382 V N 1.235 121.121 119.914 -0.047 0.000 2.295 382 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 382 V C 3.086 179.142 176.094 -0.064 0.000 1.049 382 V CA 2.347 64.632 62.300 -0.025 0.000 1.024 382 V CB -1.354 30.454 31.823 -0.025 0.000 0.648 382 V HN 0.371 nan 8.190 nan 0.000 0.447 383 T N 0.550 115.015 114.554 -0.148 0.000 2.607 383 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 383 T C 1.948 176.258 174.700 -0.649 0.000 1.049 383 T CA 1.976 63.879 62.100 -0.329 0.000 1.162 383 T CB -0.475 68.232 68.868 -0.269 0.000 0.863 383 T HN 0.297 nan 8.240 nan 0.000 0.424 384 V N 2.194 121.864 119.914 -0.406 0.000 2.594 384 V HA -0.172 3.948 4.120 -0.000 0.000 0.253 384 V C 2.823 178.871 176.094 -0.076 0.000 1.069 384 V CA 1.878 64.009 62.300 -0.281 0.000 1.082 384 V CB -0.969 30.838 31.823 -0.027 0.000 0.680 384 V HN 0.701 nan 8.190 nan 0.000 0.469 385 S N -0.509 115.186 115.700 -0.008 0.000 2.383 385 S HA -0.286 4.184 4.470 -0.000 0.000 0.227 385 S C 2.004 176.780 174.600 0.293 0.000 1.026 385 S CA 1.574 59.846 58.200 0.120 0.000 0.981 385 S CB -0.887 62.365 63.200 0.088 0.000 0.818 385 S HN 0.708 nan 8.310 nan 0.000 0.472 386 Y N 1.446 121.816 120.300 0.118 0.000 2.207 386 Y HA -0.157 4.393 4.550 -0.000 0.000 0.287 386 Y C 1.843 178.023 175.900 0.465 0.000 1.156 386 Y CA 1.612 59.882 58.100 0.284 0.000 1.182 386 Y CB -0.357 38.069 38.460 -0.056 0.000 0.979 386 Y HN 0.297 nan 8.280 nan 0.000 0.521 387 F N 0.450 120.487 119.950 0.145 0.000 2.259 387 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 387 F C 2.513 178.417 175.800 0.173 0.000 1.088 387 F CA 0.895 58.920 58.000 0.042 0.000 1.358 387 F CB -0.273 38.721 39.000 -0.011 0.000 1.040 387 F HN 0.191 nan 8.300 nan 0.000 0.505 388 E N 0.416 120.829 120.200 0.355 0.000 2.017 388 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 388 E C 2.082 178.832 176.600 0.251 0.000 0.997 388 E CA 1.720 58.269 56.400 0.250 0.000 0.804 388 E CB -0.510 29.300 29.700 0.183 0.000 0.757 388 E HN 0.410 nan 8.360 nan 0.000 0.448 389 W N 1.548 122.929 121.300 0.136 0.000 2.304 389 W HA -0.262 4.398 4.660 -0.000 0.000 0.315 389 W C 1.894 178.464 176.519 0.084 0.000 1.233 389 W CA 2.116 59.535 57.345 0.124 0.000 1.261 389 W CB -0.500 29.117 29.460 0.261 0.000 1.150 389 W HN 0.136 nan 8.180 nan 0.000 0.494 390 L N 0.463 121.808 121.223 0.203 0.000 1.994 390 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 390 L C 2.663 179.429 176.870 -0.173 0.000 1.071 390 L CA 2.113 56.907 54.840 -0.078 0.000 0.745 390 L CB -1.280 40.796 42.059 0.028 0.000 0.892 390 L HN -0.035 nan 8.230 nan 0.000 0.431 391 K N 0.332 120.695 120.400 -0.061 0.000 2.089 391 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 391 K C 1.893 178.330 176.600 -0.271 0.000 1.048 391 K CA 1.930 58.091 56.287 -0.212 0.000 0.926 391 K CB -0.045 32.417 32.500 -0.063 0.000 0.714 391 K HN 0.303 nan 8.250 nan 0.000 0.448 392 N N 0.840 119.402 118.700 -0.230 0.000 2.166 392 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 392 N C 1.850 177.008 175.510 -0.586 0.000 1.019 392 N CA 1.196 54.060 53.050 -0.310 0.000 0.856 392 N CB -0.226 38.160 38.487 -0.167 0.000 0.993 392 N HN 0.255 nan 8.380 nan 0.000 0.426 393 L N 0.846 121.720 121.223 -0.582 0.000 2.044 393 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 393 L C 1.671 178.193 176.870 -0.580 0.000 1.075 393 L CA 0.869 55.344 54.840 -0.608 0.000 0.747 393 L CB -0.501 41.208 42.059 -0.582 0.000 0.903 393 L HN 0.107 nan 8.230 nan 0.000 0.435 394 N N -0.758 117.682 118.700 -0.433 0.000 2.205 394 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 394 N C 0.365 175.781 175.510 -0.157 0.000 1.015 394 N CA 0.893 53.777 53.050 -0.276 0.000 0.862 394 N CB -0.319 37.970 38.487 -0.331 0.000 0.986 394 N HN 0.348 nan 8.380 nan 0.000 0.429 395 H N -2.166 116.799 119.070 -0.175 0.000 2.903 395 H HA -0.100 4.456 4.556 -0.000 0.000 0.285 395 H C -0.686 174.554 175.328 -0.147 0.000 1.231 395 H CA 0.856 56.821 56.048 -0.139 0.000 1.135 395 H CB -2.083 27.612 29.762 -0.111 0.000 1.328 395 H HN 0.038 nan 8.280 nan 0.000 0.388 396 V N -1.632 118.196 119.914 -0.143 0.000 3.167 396 V HA 0.442 4.562 4.120 -0.000 0.000 0.293 396 V C 0.338 176.279 176.094 -0.254 0.000 1.379 396 V CA -0.642 61.561 62.300 -0.160 0.000 1.019 396 V CB 2.165 33.888 31.823 -0.167 0.000 1.115 396 V HN 0.308 nan 8.190 nan 0.000 0.442 397 S N 0.596 116.193 115.700 -0.172 0.000 2.565 397 S HA 0.668 5.138 4.470 -0.000 0.000 0.274 397 S C -0.553 173.919 174.600 -0.214 0.000 1.309 397 S CA -0.507 57.609 58.200 -0.139 0.000 1.043 397 S CB 0.248 63.459 63.200 0.019 0.000 0.939 397 S HN 0.567 nan 8.310 nan 0.000 0.504 398 Y N 1.267 121.518 120.300 -0.081 0.000 2.702 398 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 398 Y C 1.916 177.647 175.900 -0.282 0.000 1.235 398 Y CA 1.350 59.356 58.100 -0.157 0.000 1.492 398 Y CB -0.018 38.368 38.460 -0.122 0.000 1.308 398 Y HN 1.147 nan 8.280 nan 0.000 0.589 399 G N 1.947 110.527 108.800 -0.366 0.000 2.189 399 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 399 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 399 G C 1.613 175.936 174.900 -0.962 0.000 0.975 399 G CA 0.531 44.928 45.100 -1.172 0.000 0.644 399 G HN 0.630 nan 8.290 nan 0.000 0.537 400 R N -0.036 120.232 120.500 -0.387 0.000 2.105 400 R HA 0.086 4.426 4.340 -0.000 0.000 0.239 400 R C 2.251 178.461 176.300 -0.151 0.000 1.135 400 R CA 1.843 57.837 56.100 -0.176 0.000 0.967 400 R CB -0.312 29.923 30.300 -0.108 0.000 0.861 400 R HN 0.565 nan 8.270 nan 0.000 0.442 401 L N -0.488 120.621 121.223 -0.190 0.000 2.640 401 L HA 0.049 4.389 4.340 -0.000 0.000 0.230 401 L C 1.741 178.546 176.870 -0.109 0.000 1.123 401 L CA 0.710 55.475 54.840 -0.125 0.000 0.900 401 L CB 0.571 42.554 42.059 -0.126 0.000 1.146 401 L HN 0.220 nan 8.230 nan 0.000 0.484 402 T N -5.629 108.821 114.554 -0.174 0.000 2.978 402 T HA 0.107 4.457 4.350 -0.000 0.000 0.248 402 T C 1.689 176.453 174.700 0.107 0.000 1.018 402 T CA -0.039 62.028 62.100 -0.056 0.000 1.026 402 T CB -0.446 68.357 68.868 -0.108 0.000 1.032 402 T HN 0.038 nan 8.240 nan 0.000 0.485 403 F N 2.312 122.309 119.950 0.079 0.000 2.063 403 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 403 F C 2.724 178.574 175.800 0.083 0.000 1.105 403 F CA 1.434 59.479 58.000 0.074 0.000 1.215 403 F CB -0.215 38.811 39.000 0.044 0.000 0.972 403 F HN 0.165 nan 8.300 nan 0.000 0.483 404 K N 0.125 120.687 120.400 0.270 0.000 2.025 404 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 404 K C 1.891 178.597 176.600 0.177 0.000 1.049 404 K CA 1.469 57.857 56.287 0.167 0.000 0.933 404 K CB -1.144 31.427 32.500 0.118 0.000 0.714 404 K HN 0.298 nan 8.250 nan 0.000 0.438 405 Y N 1.574 121.919 120.300 0.075 0.000 2.151 405 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 405 Y C 2.217 178.178 175.900 0.102 0.000 1.166 405 Y CA 2.468 60.609 58.100 0.068 0.000 1.163 405 Y CB -0.176 38.308 38.460 0.041 0.000 0.974 405 Y HN 0.361 nan 8.280 nan 0.000 0.511 406 E N 0.026 120.387 120.200 0.268 0.000 2.028 406 E HA -0.275 4.075 4.350 -0.000 0.000 0.191 406 E C 2.532 179.227 176.600 0.159 0.000 0.988 406 E CA 1.050 57.576 56.400 0.210 0.000 0.799 406 E CB -0.326 29.537 29.700 0.272 0.000 0.755 406 E HN 0.421 nan 8.360 nan 0.000 0.447 407 R N 0.549 121.147 120.500 0.164 0.000 2.119 407 R HA -0.212 4.128 4.340 -0.000 0.000 0.246 407 R C 1.581 177.998 176.300 0.195 0.000 1.146 407 R CA 2.216 58.418 56.100 0.170 0.000 0.962 407 R CB -0.277 30.063 30.300 0.067 0.000 0.863 407 R HN 0.187 nan 8.270 nan 0.000 0.442 408 D N -0.245 120.188 120.400 0.054 0.000 2.084 408 D HA -0.095 4.545 4.640 -0.000 0.000 0.194 408 D C 2.020 178.394 176.300 0.122 0.000 0.990 408 D CA 1.579 55.593 54.000 0.022 0.000 0.826 408 D CB -0.387 40.386 40.800 -0.045 0.000 0.971 408 D HN 0.128 nan 8.370 nan 0.000 0.453 409 S N 0.232 115.949 115.700 0.028 0.000 2.368 409 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 409 S C 1.676 176.369 174.600 0.156 0.000 1.030 409 S CA 0.970 59.213 58.200 0.071 0.000 0.999 409 S CB -0.417 62.742 63.200 -0.069 0.000 0.844 409 S HN 0.321 nan 8.310 nan 0.000 0.459 410 N N -0.083 118.720 118.700 0.171 0.000 2.036 410 N HA -0.168 4.572 4.740 -0.000 0.000 0.195 410 N C 1.521 177.087 175.510 0.093 0.000 1.037 410 N CA 1.710 54.861 53.050 0.167 0.000 0.855 410 N CB -0.337 38.274 38.487 0.206 0.000 1.033 410 N HN 0.424 nan 8.380 nan 0.000 0.423 411 Y N 0.545 120.839 120.300 -0.010 0.000 2.256 411 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 411 Y C 2.546 178.372 175.900 -0.123 0.000 1.155 411 Y CA 1.048 59.097 58.100 -0.085 0.000 1.203 411 Y CB -0.194 38.172 38.460 -0.156 0.000 0.980 411 Y HN 0.281 nan 8.280 nan 0.000 0.530 412 H N -0.842 118.301 119.070 0.122 0.000 2.357 412 H HA -0.146 4.410 4.556 -0.000 0.000 0.301 412 H C 2.281 177.634 175.328 0.041 0.000 1.082 412 H CA 1.231 57.314 56.048 0.058 0.000 1.342 412 H CB -0.204 29.569 29.762 0.018 0.000 1.389 412 H HN 0.236 nan 8.280 nan 0.000 0.511 413 L N 0.752 122.067 121.223 0.154 0.000 1.970 413 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 413 L C 2.770 179.673 176.870 0.056 0.000 1.071 413 L CA 1.304 56.198 54.840 0.090 0.000 0.751 413 L CB -1.247 40.855 42.059 0.070 0.000 0.889 413 L HN 0.257 nan 8.230 nan 0.000 0.432 414 L N -1.574 119.667 121.223 0.030 0.000 2.012 414 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 414 L C 2.635 179.515 176.870 0.017 0.000 1.073 414 L CA 1.058 55.900 54.840 0.004 0.000 0.748 414 L CB -0.548 41.481 42.059 -0.051 0.000 0.891 414 L HN 0.285 nan 8.230 nan 0.000 0.431 415 M N -0.485 119.130 119.600 0.024 0.000 2.279 415 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 415 M C 2.388 178.720 176.300 0.053 0.000 1.062 415 M CA 1.456 56.776 55.300 0.033 0.000 1.099 415 M CB -0.891 31.718 32.600 0.015 0.000 1.394 415 M HN 0.172 nan 8.290 nan 0.000 0.426 416 S N -0.364 115.377 115.700 0.068 0.000 2.395 416 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 416 S C 2.015 176.642 174.600 0.045 0.000 1.027 416 S CA 0.746 58.985 58.200 0.064 0.000 0.965 416 S CB -0.039 63.203 63.200 0.069 0.000 0.812 416 S HN 0.283 nan 8.310 nan 0.000 0.482 417 V N 1.928 121.864 119.914 0.036 0.000 2.307 417 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 417 V C 2.558 178.669 176.094 0.029 0.000 1.045 417 V CA 2.015 64.331 62.300 0.027 0.000 1.024 417 V CB -0.699 31.134 31.823 0.017 0.000 0.651 417 V HN 0.486 nan 8.190 nan 0.000 0.449 418 Q N 0.151 119.969 119.800 0.029 0.000 1.975 418 Q HA -0.276 4.064 4.340 -0.000 0.000 0.205 418 Q C 2.284 178.311 176.000 0.045 0.000 0.990 418 Q CA 2.454 58.277 55.803 0.033 0.000 0.845 418 Q CB -0.264 28.492 28.738 0.031 0.000 0.913 418 Q HN 0.675 nan 8.270 nan 0.000 0.420 419 E N -0.254 119.975 120.200 0.049 0.000 2.070 419 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 419 E C 2.180 178.810 176.600 0.051 0.000 1.004 419 E CA 1.512 57.944 56.400 0.054 0.000 0.805 419 E CB -0.047 29.684 29.700 0.053 0.000 0.744 419 E HN 0.356 nan 8.360 nan 0.000 0.451 420 S N 0.763 116.489 115.700 0.044 0.000 2.368 420 S HA -0.140 4.330 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 0.703 58.926 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 1.721 122.971 121.223 0.045 0.000 2.109 421 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 421 L C 2.142 179.058 176.870 0.076 0.000 1.086 421 L CA 1.549 56.418 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 0.302 nan 8.230 nan 0.000 0.437 422 E N -1.084 119.168 120.200 0.087 0.000 2.418 422 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 422 E C 1.820 178.499 176.600 0.130 0.000 1.026 422 E CA 0.100 56.581 56.400 0.135 0.000 0.862 422 E CB 0.021 29.802 29.700 0.134 0.000 0.799 422 E HN 0.371 nan 8.360 nan 0.000 0.518 423 R N 0.999 121.549 120.500 0.084 0.000 2.313 423 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 423 R C 1.175 177.511 176.300 0.061 0.000 0.958 423 R CA 0.380 56.514 56.100 0.055 0.000 1.047 423 R CB 0.150 30.471 30.300 0.035 0.000 0.955 423 R HN -0.122 nan 8.270 nan 0.000 0.481 424 K N 0.572 121.031 120.400 0.098 0.000 3.147 424 K HA 0.118 4.438 4.320 -0.000 0.000 0.214 424 K C -1.419 175.311 176.600 0.217 0.000 1.221 424 K CA -0.060 56.292 56.287 0.108 0.000 1.117 424 K CB 0.108 32.658 32.500 0.084 0.000 1.278 424 K HN -0.060 nan 8.250 nan 0.000 0.479 425 F N -2.059 117.901 119.950 0.016 0.000 2.945 425 F HA 0.144 4.671 4.527 -0.000 0.000 0.336 425 F C -0.802 175.013 175.800 0.025 0.000 1.122 425 F CA -0.724 57.290 58.000 0.023 0.000 0.880 425 F CB 0.367 39.386 39.000 0.032 0.000 1.477 425 F HN 0.012 nan 8.300 nan 0.000 0.454 426 G N 3.343 111.470 108.800 -1.122 0.000 3.541 426 G HA2 0.371 4.331 3.960 -0.000 0.000 0.253 426 G HA3 0.371 4.331 3.960 -0.000 0.000 0.253 426 G C -0.728 174.074 174.900 -0.163 0.000 1.017 426 G CA -0.083 44.648 45.100 -0.615 0.000 1.832 426 G HN 0.401 nan 8.290 nan 0.000 0.649 427 K N 0.844 121.421 120.400 0.296 0.000 2.118 427 K HA 0.539 4.859 4.320 -0.000 0.000 0.254 427 K C -0.158 176.720 176.600 0.463 0.000 0.961 427 K CA -0.969 55.682 56.287 0.606 0.000 0.876 427 K CB 0.613 33.465 32.500 0.587 0.000 1.077 427 K HN 0.590 nan 8.250 nan 0.000 0.440 428 H N 0.963 120.113 119.070 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 0.313 30.105 29.762 0.051 0.000 1.974 428 H HN 0.728 nan 8.280 nan 0.000 0.625 429 G N 0.506 109.363 108.800 0.095 0.000 2.154 429 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.186 429 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.186 429 G C 0.883 175.785 174.900 0.005 0.000 1.000 429 G CA -0.067 45.047 45.100 0.024 0.000 0.664 429 G HN 0.871 nan 8.290 nan 0.000 0.513 430 G N -0.426 108.392 108.800 0.029 0.000 2.486 430 G HA2 0.322 4.282 3.960 -0.000 0.000 0.210 430 G HA3 0.322 4.282 3.960 -0.000 0.000 0.210 430 G C 0.712 175.592 174.900 -0.033 0.000 1.168 430 G CA 1.320 46.411 45.100 -0.015 0.000 0.820 430 G HN 0.731 nan 8.290 nan 0.000 0.544 431 T N 3.110 117.658 114.554 -0.010 0.000 2.729 431 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 431 T C -0.112 174.587 174.700 -0.002 0.000 0.928 431 T CA -0.142 61.947 62.100 -0.018 0.000 1.045 431 T CB 1.352 70.217 68.868 -0.004 0.000 0.902 431 T HN 0.054 nan 8.240 nan 0.000 0.500 432 I N 5.180 125.744 120.570 -0.010 0.000 2.417 432 I HA 0.277 4.447 4.170 -0.000 0.000 0.283 432 I C -2.211 173.903 176.117 -0.004 0.000 1.121 432 I CA -2.852 58.446 61.300 -0.003 0.000 1.211 432 I CB 0.251 38.246 38.000 -0.007 0.000 1.492 432 I HN 0.325 nan 8.210 nan 0.000 0.522 433 P HA 0.025 nan 4.420 nan 0.000 0.224 433 P C 2.120 179.413 177.300 -0.013 0.000 1.157 433 P CA 0.644 63.741 63.100 -0.005 0.000 0.799 433 P CB 0.254 31.953 31.700 -0.000 0.000 0.809 434 I N -3.170 117.394 120.570 -0.009 0.000 2.450 434 I HA -0.169 4.001 4.170 -0.000 0.000 0.260 434 I C 0.911 177.000 176.117 -0.047 0.000 1.145 434 I CA 0.987 62.276 61.300 -0.020 0.000 1.413 434 I CB -1.148 36.862 38.000 0.017 0.000 1.090 434 I HN -0.212 nan 8.210 nan 0.000 0.445 435 V N 4.019 123.917 119.914 -0.026 0.000 2.405 435 V HA 0.329 4.449 4.120 -0.000 0.000 0.264 435 V C -1.996 174.082 176.094 -0.027 0.000 1.048 435 V CA -1.523 60.761 62.300 -0.027 0.000 0.966 435 V CB 0.288 32.106 31.823 -0.008 0.000 1.015 435 V HN 0.146 nan 8.190 nan 0.000 0.477 436 P HA 0.266 nan 4.420 nan 0.000 0.274 436 P C -0.284 177.059 177.300 0.071 0.000 1.231 436 P CA -0.156 62.973 63.100 0.048 0.000 0.790 436 P CB 0.461 32.083 31.700 -0.131 0.000 0.951 437 T N -1.007 113.630 114.554 0.139 0.000 2.903 437 T HA 0.192 4.542 4.350 -0.000 0.000 0.314 437 T C 1.424 176.175 174.700 0.085 0.000 1.078 437 T CA 0.033 62.186 62.100 0.087 0.000 1.114 437 T CB 0.435 69.351 68.868 0.079 0.000 0.987 437 T HN 0.372 nan 8.240 nan 0.000 0.548 438 A N 2.083 124.930 122.820 0.045 0.000 1.917 438 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 438 A C 2.192 179.805 177.584 0.050 0.000 1.182 438 A CA 2.098 54.153 52.037 0.031 0.000 0.633 438 A CB -1.066 17.944 19.000 0.017 0.000 0.819 438 A HN 0.942 nan 8.150 nan 0.000 0.448 439 E N -0.830 119.409 120.200 0.066 0.000 2.058 439 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 439 E C 1.722 178.414 176.600 0.154 0.000 0.997 439 E CA 1.434 57.883 56.400 0.081 0.000 0.801 439 E CB -0.535 29.203 29.700 0.062 0.000 0.746 439 E HN 0.756 nan 8.360 nan 0.000 0.450 440 F N 0.503 120.439 119.950 -0.023 0.000 2.293 440 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 440 F C 2.292 178.077 175.800 -0.025 0.000 1.086 440 F CA 0.470 58.453 58.000 -0.028 0.000 1.375 440 F CB 0.311 39.281 39.000 -0.050 0.000 1.045 440 F HN 0.046 nan 8.300 nan 0.000 0.516 441 Q N 1.081 120.882 119.800 0.001 0.000 2.119 441 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 441 Q C 1.520 177.481 176.000 -0.065 0.000 0.972 441 Q CA 2.096 57.839 55.803 -0.099 0.000 0.847 441 Q CB -0.437 28.274 28.738 -0.044 0.000 0.903 441 Q HN 0.350 nan 8.270 nan 0.000 0.433 442 D N -0.292 120.102 120.400 -0.011 0.000 2.084 442 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 442 D C 1.802 178.090 176.300 -0.020 0.000 0.985 442 D CA 1.363 55.357 54.000 -0.011 0.000 0.826 442 D CB -0.404 40.403 40.800 0.011 0.000 0.978 442 D HN 0.338 nan 8.370 nan 0.000 0.456 443 R N 0.878 121.391 120.500 0.022 0.000 2.112 443 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 443 R C 2.419 178.688 176.300 -0.050 0.000 1.137 443 R CA 1.343 57.463 56.100 0.032 0.000 0.944 443 R CB -0.494 29.906 30.300 0.167 0.000 0.857 443 R HN 0.160 nan 8.270 nan 0.000 0.435 444 I N 0.653 121.158 120.570 -0.109 0.000 2.127 444 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 444 I C 2.002 178.039 176.117 -0.133 0.000 1.075 444 I CA 1.723 62.924 61.300 -0.165 0.000 1.334 444 I CB -0.305 37.531 38.000 -0.274 0.000 1.040 444 I HN 0.251 nan 8.210 nan 0.000 0.405 445 S N 0.223 115.860 115.700 -0.106 0.000 2.555 445 S HA 0.008 4.478 4.470 -0.000 0.000 0.230 445 S C 1.405 175.942 174.600 -0.104 0.000 0.978 445 S CA 0.877 59.023 58.200 -0.090 0.000 0.934 445 S CB -0.027 63.136 63.200 -0.063 0.000 0.766 445 S HN 0.630 nan 8.310 nan 0.000 0.533 446 G N 0.615 109.339 108.800 -0.126 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 0.037 174.796 174.900 -0.235 0.000 1.081 446 G CA -0.209 44.809 45.100 -0.136 0.000 0.854 446 G HN 0.461 nan 8.290 nan 0.000 0.524 447 A N 1.161 123.742 122.820 -0.398 0.000 2.524 447 A HA 0.629 4.949 4.320 -0.000 0.000 0.250 447 A C 0.660 177.728 177.584 -0.860 0.000 1.078 447 A CA 0.664 52.177 52.037 -0.873 0.000 0.761 447 A CB 0.041 18.236 19.000 -1.342 0.000 1.012 447 A HN 1.309 nan 8.150 nan 0.000 0.500 448 S N 0.732 116.091 115.700 -0.570 0.000 2.595 448 S HA 0.349 4.819 4.470 -0.000 0.000 0.270 448 S C 0.506 175.239 174.600 0.221 0.000 1.145 448 S CA -0.032 58.160 58.200 -0.014 0.000 0.825 448 S CB 0.822 63.959 63.200 -0.106 0.000 1.107 448 S HN 0.788 nan 8.310 nan 0.000 0.461 449 E N 1.882 122.230 120.200 0.247 0.000 2.095 449 E HA -0.354 3.996 4.350 -0.000 0.000 0.212 449 E C 1.745 178.410 176.600 0.109 0.000 1.044 449 E CA 2.424 58.965 56.400 0.234 0.000 0.857 449 E CB -0.455 29.406 29.700 0.269 0.000 0.764 449 E HN 0.730 nan 8.360 nan 0.000 0.462 450 K N 0.172 120.579 120.400 0.012 0.000 2.189 450 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 450 K C 1.641 178.131 176.600 -0.184 0.000 1.046 450 K CA 1.973 58.158 56.287 -0.170 0.000 0.928 450 K CB -0.322 32.068 32.500 -0.183 0.000 0.720 450 K HN 0.159 nan 8.250 nan 0.000 0.458 451 D N 1.472 121.868 120.400 -0.005 0.000 2.087 451 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 451 D C 2.065 178.405 176.300 0.066 0.000 0.993 451 D CA 1.328 55.369 54.000 0.070 0.000 0.828 451 D CB -0.168 40.682 40.800 0.084 0.000 0.968 451 D HN 0.210 nan 8.370 nan 0.000 0.448 452 I N 0.790 121.397 120.570 0.061 0.000 2.286 452 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 452 I C 2.530 178.511 176.117 -0.226 0.000 1.115 452 I CA 0.628 61.884 61.300 -0.074 0.000 1.392 452 I CB -1.206 36.734 38.000 -0.100 0.000 1.065 452 I HN -0.076 nan 8.210 nan 0.000 0.418 453 V N 0.940 120.746 119.914 -0.179 0.000 2.261 453 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 453 V C 2.483 178.638 176.094 0.102 0.000 1.047 453 V CA 1.943 64.177 62.300 -0.110 0.000 1.015 453 V CB -1.083 30.720 31.823 -0.034 0.000 0.642 453 V HN 0.431 nan 8.190 nan 0.000 0.446 454 H N -0.526 118.582 119.070 0.063 0.000 2.421 454 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 454 H C 2.564 177.908 175.328 0.026 0.000 1.087 454 H CA 1.235 57.321 56.048 0.064 0.000 1.330 454 H CB 0.088 29.889 29.762 0.065 0.000 1.388 454 H HN 0.483 nan 8.280 nan 0.000 0.526 455 S N 0.123 115.896 115.700 0.121 0.000 2.348 455 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 455 S C 2.534 177.158 174.600 0.040 0.000 1.033 455 S CA 1.254 59.482 58.200 0.047 0.000 1.010 455 S CB -0.706 62.492 63.200 -0.004 0.000 0.891 455 S HN 0.516 nan 8.310 nan 0.000 0.442 456 G N 1.805 110.588 108.800 -0.028 0.000 2.440 456 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 456 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 456 G C 1.531 176.637 174.900 0.343 0.000 1.154 456 G CA 0.963 46.077 45.100 0.024 0.000 0.767 456 G HN 0.509 nan 8.290 nan 0.000 0.552 457 L N 0.411 121.846 121.223 0.354 0.000 1.994 457 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 457 L C 3.324 180.180 176.870 -0.024 0.000 1.071 457 L CA 1.591 56.547 54.840 0.193 0.000 0.745 457 L CB -0.402 41.742 42.059 0.141 0.000 0.892 457 L HN 0.329 nan 8.230 nan 0.000 0.431 458 A N -0.870 121.851 122.820 -0.165 0.000 1.883 458 A HA -0.338 3.982 4.320 -0.000 0.000 0.217 458 A C 2.137 179.650 177.584 -0.118 0.000 1.186 458 A CA 1.940 53.744 52.037 -0.389 0.000 0.624 458 A CB -1.176 17.620 19.000 -0.340 0.000 0.822 458 A HN 0.637 nan 8.150 nan 0.000 0.444 459 Y N 1.112 121.358 120.300 -0.090 0.000 2.224 459 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 459 Y C 2.557 178.450 175.900 -0.011 0.000 1.146 459 Y CA 2.313 60.388 58.100 -0.042 0.000 1.182 459 Y CB -0.389 38.058 38.460 -0.021 0.000 0.983 459 Y HN 0.313 nan 8.280 nan 0.000 0.524 460 T N 0.666 115.255 114.554 0.057 0.000 2.809 460 T HA -0.129 4.221 4.350 -0.000 0.000 0.260 460 T C 1.856 176.526 174.700 -0.050 0.000 1.039 460 T CA 1.447 63.547 62.100 -0.001 0.000 1.141 460 T CB -0.176 68.782 68.868 0.151 0.000 0.869 460 T HN 0.228 nan 8.240 nan 0.000 0.437 461 M N 1.404 120.986 119.600 -0.031 0.000 2.108 461 M HA -0.072 4.408 4.480 -0.000 0.000 0.261 461 M C 2.249 178.562 176.300 0.022 0.000 1.066 461 M CA 1.444 56.764 55.300 0.033 0.000 1.107 461 M CB -1.077 31.495 32.600 -0.047 0.000 1.356 461 M HN 0.405 nan 8.290 nan 0.000 0.406 462 E N 0.224 120.359 120.200 -0.109 0.000 2.016 462 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 462 E C 2.259 178.732 176.600 -0.211 0.000 0.985 462 E CA 0.851 57.158 56.400 -0.155 0.000 0.802 462 E CB -0.123 29.475 29.700 -0.170 0.000 0.762 462 E HN 0.376 nan 8.360 nan 0.000 0.448 463 R N 0.187 120.503 120.500 -0.307 0.000 2.139 463 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 463 R C 2.211 178.382 176.300 -0.214 0.000 1.145 463 R CA 1.731 57.639 56.100 -0.321 0.000 0.976 463 R CB -0.073 29.912 30.300 -0.525 0.000 0.866 463 R HN 0.111 nan 8.270 nan 0.000 0.449 464 S N 0.042 115.644 115.700 -0.164 0.000 2.377 464 S HA 0.011 4.481 4.470 -0.000 0.000 0.223 464 S C 1.920 176.357 174.600 -0.272 0.000 1.030 464 S CA 0.759 58.875 58.200 -0.141 0.000 0.970 464 S CB 0.034 63.226 63.200 -0.013 0.000 0.830 464 S HN 0.540 nan 8.310 nan 0.000 0.473 465 A N 2.760 125.403 122.820 -0.295 0.000 1.865 465 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 465 A C 2.142 179.457 177.584 -0.448 0.000 1.191 465 A CA 1.301 53.049 52.037 -0.483 0.000 0.623 465 A CB -0.508 18.273 19.000 -0.365 0.000 0.826 465 A HN 0.274 nan 8.150 nan 0.000 0.444 466 R N -0.365 119.941 120.500 -0.325 0.000 2.105 466 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 466 R C 2.258 178.440 176.300 -0.196 0.000 1.135 466 R CA 1.771 57.718 56.100 -0.255 0.000 0.967 466 R CB -0.747 29.437 30.300 -0.193 0.000 0.861 466 R HN 0.771 nan 8.270 nan 0.000 0.442 467 Q N 0.149 119.840 119.800 -0.182 0.000 2.046 467 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 467 Q C 2.294 178.225 176.000 -0.116 0.000 0.975 467 Q CA 1.147 56.876 55.803 -0.124 0.000 0.836 467 Q CB -0.101 28.573 28.738 -0.106 0.000 0.896 467 Q HN 0.307 nan 8.270 nan 0.000 0.428 468 I N 0.231 120.693 120.570 -0.180 0.000 2.208 468 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 468 I C 2.328 178.408 176.117 -0.061 0.000 1.097 468 I CA 1.201 62.417 61.300 -0.140 0.000 1.363 468 I CB -0.212 37.645 38.000 -0.238 0.000 1.051 468 I HN 0.326 nan 8.210 nan 0.000 0.413 469 M N -0.250 119.273 119.600 -0.129 0.000 2.065 469 M HA -0.246 4.234 4.480 -0.000 0.000 0.259 469 M C 2.516 178.829 176.300 0.021 0.000 1.069 469 M CA 1.784 57.059 55.300 -0.042 0.000 1.110 469 M CB -0.491 32.008 32.600 -0.168 0.000 1.328 469 M HN 0.095 nan 8.290 nan 0.000 0.405 470 R N -0.576 119.908 120.500 -0.028 0.000 2.159 470 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 470 R C 1.844 178.157 176.300 0.023 0.000 1.131 470 R CA 1.650 57.744 56.100 -0.010 0.000 0.982 470 R CB -0.144 30.137 30.300 -0.031 0.000 0.868 470 R HN 0.281 nan 8.270 nan 0.000 0.453 471 T N -0.149 114.434 114.554 0.049 0.000 2.978 471 T HA 0.093 4.443 4.350 -0.000 0.000 0.262 471 T C 1.590 176.392 174.700 0.171 0.000 1.063 471 T CA 0.803 62.982 62.100 0.133 0.000 1.140 471 T CB 0.020 68.969 68.868 0.135 0.000 0.886 471 T HN 0.435 nan 8.240 nan 0.000 0.470 472 A N 1.536 124.430 122.820 0.123 0.000 1.873 472 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 472 A C 2.244 179.893 177.584 0.109 0.000 1.193 472 A CA 1.913 54.032 52.037 0.136 0.000 0.629 472 A CB -0.711 18.399 19.000 0.184 0.000 0.826 472 A HN 0.473 nan 8.150 nan 0.000 0.447 473 M N -0.847 118.797 119.600 0.074 0.000 2.086 473 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 473 M C 2.222 178.515 176.300 -0.012 0.000 1.067 473 M CA 2.060 57.374 55.300 0.023 0.000 1.116 473 M CB -0.327 32.276 32.600 0.006 0.000 1.348 473 M HN 0.494 nan 8.290 nan 0.000 0.407 474 K N 0.035 120.420 120.400 -0.025 0.000 2.089 474 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 474 K C 0.791 177.192 176.600 -0.333 0.000 1.048 474 K CA 1.761 57.946 56.287 -0.171 0.000 0.926 474 K CB -0.088 32.321 32.500 -0.153 0.000 0.714 474 K HN 0.356 nan 8.250 nan 0.000 0.448 475 Y N 0.133 120.420 120.300 -0.022 0.000 2.571 475 Y HA 0.178 4.728 4.550 -0.000 0.000 0.275 475 Y C 0.190 176.078 175.900 -0.020 0.000 1.179 475 Y CA -0.099 57.985 58.100 -0.026 0.000 1.242 475 Y CB -0.027 38.414 38.460 -0.032 0.000 1.126 475 Y HN 0.230 nan 8.280 nan 0.000 0.524 476 N N 0.356 119.089 118.700 0.056 0.000 2.678 476 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 476 N C -0.857 174.683 175.510 0.050 0.000 1.119 476 N CA 0.190 53.259 53.050 0.032 0.000 0.718 476 N CB -0.910 37.580 38.487 0.006 0.000 1.060 476 N HN 0.278 nan 8.380 nan 0.000 0.552 477 L N -1.273 119.998 121.223 0.080 0.000 2.466 477 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 477 L C 1.922 178.824 176.870 0.053 0.000 1.189 477 L CA 0.246 55.126 54.840 0.066 0.000 0.813 477 L CB 0.537 42.641 42.059 0.075 0.000 1.118 477 L HN 0.160 nan 8.230 nan 0.000 0.471 478 G N 0.439 109.266 108.800 0.044 0.000 2.964 478 G HA2 0.179 4.139 3.960 -0.000 0.000 0.191 478 G HA3 0.179 4.139 3.960 -0.000 0.000 0.191 478 G C 0.317 175.256 174.900 0.065 0.000 1.978 478 G CA -0.176 44.941 45.100 0.027 0.000 0.861 478 G HN 0.330 nan 8.290 nan 0.000 0.584 479 L N 1.176 122.442 121.223 0.072 0.000 2.912 479 L HA 0.363 4.703 4.340 -0.000 0.000 0.240 479 L C -0.032 176.892 176.870 0.090 0.000 1.262 479 L CA -0.144 54.776 54.840 0.133 0.000 1.058 479 L CB 0.610 42.726 42.059 0.096 0.000 1.383 479 L HN 0.244 nan 8.230 nan 0.000 0.512 480 D N -0.554 119.893 120.400 0.078 0.000 2.767 480 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 480 D C 1.397 177.718 176.300 0.036 0.000 1.187 480 D CA -0.037 53.990 54.000 0.045 0.000 0.999 480 D CB 0.389 41.211 40.800 0.037 0.000 1.042 480 D HN -0.057 nan 8.370 nan 0.000 0.510 481 L N 1.354 122.586 121.223 0.015 0.000 2.083 481 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 481 L C 2.360 179.206 176.870 -0.041 0.000 1.083 481 L CA 1.317 56.143 54.840 -0.022 0.000 0.752 481 L CB -0.769 41.180 42.059 -0.182 0.000 0.899 481 L HN 0.350 nan 8.230 nan 0.000 0.433 482 R N -0.511 119.958 120.500 -0.051 0.000 2.082 482 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 482 R C 2.245 178.560 176.300 0.025 0.000 1.136 482 R CA 2.314 58.388 56.100 -0.045 0.000 0.935 482 R CB -0.382 29.846 30.300 -0.120 0.000 0.842 482 R HN 0.542 nan 8.270 nan 0.000 0.430 483 T N -2.126 112.416 114.554 -0.020 0.000 2.995 483 T HA 0.079 4.429 4.350 -0.000 0.000 0.269 483 T C 1.821 176.502 174.700 -0.031 0.000 1.091 483 T CA 0.859 62.945 62.100 -0.023 0.000 1.128 483 T CB -0.031 68.798 68.868 -0.065 0.000 0.891 483 T HN 0.343 nan 8.240 nan 0.000 0.492 484 A N 1.478 124.288 122.820 -0.017 0.000 1.930 484 A HA 0.435 4.755 4.320 -0.000 0.000 0.217 484 A C 2.787 180.343 177.584 -0.046 0.000 1.175 484 A CA 1.535 53.561 52.037 -0.018 0.000 0.627 484 A CB -1.331 17.689 19.000 0.034 0.000 0.815 484 A HN 0.732 nan 8.150 nan 0.000 0.443 485 A N -0.861 121.929 122.820 -0.050 0.000 1.835 485 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 485 A C 2.055 179.557 177.584 -0.138 0.000 1.199 485 A CA 1.566 53.535 52.037 -0.113 0.000 0.615 485 A CB -1.091 17.811 19.000 -0.162 0.000 0.838 485 A HN 0.557 nan 8.150 nan 0.000 0.444 486 Y N -0.086 120.118 120.300 -0.160 0.000 2.193 486 Y HA -0.213 4.337 4.550 -0.000 0.000 0.285 486 Y C 2.596 178.350 175.900 -0.243 0.000 1.166 486 Y CA 1.468 59.440 58.100 -0.213 0.000 1.181 486 Y CB -0.564 37.729 38.460 -0.278 0.000 0.976 486 Y HN 0.107 nan 8.280 nan 0.000 0.520 487 V N 0.280 120.127 119.914 -0.111 0.000 2.295 487 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 487 V C 2.130 178.129 176.094 -0.158 0.000 1.049 487 V CA 2.158 64.307 62.300 -0.252 0.000 1.024 487 V CB -0.840 30.716 31.823 -0.445 0.000 0.648 487 V HN 0.473 nan 8.190 nan 0.000 0.447 488 N N 0.585 119.229 118.700 -0.094 0.000 2.094 488 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 488 N C 1.688 177.198 175.510 0.001 0.000 1.023 488 N CA 1.972 55.003 53.050 -0.032 0.000 0.857 488 N CB -0.323 38.138 38.487 -0.043 0.000 1.013 488 N HN 0.437 nan 8.380 nan 0.000 0.426 489 A N 0.798 123.619 122.820 0.000 0.000 1.855 489 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 489 A C 2.148 179.823 177.584 0.151 0.000 1.191 489 A CA 1.378 53.471 52.037 0.094 0.000 0.613 489 A CB -0.741 18.349 19.000 0.151 0.000 0.829 489 A HN 0.351 nan 8.150 nan 0.000 0.442 490 I N 0.432 121.051 120.570 0.081 0.000 2.248 490 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 490 I C 2.289 178.486 176.117 0.134 0.000 1.107 490 I CA 1.715 63.077 61.300 0.105 0.000 1.373 490 I CB -1.774 36.157 38.000 -0.114 0.000 1.055 490 I HN 0.490 nan 8.210 nan 0.000 0.418 491 E N 1.172 121.411 120.200 0.066 0.000 2.051 491 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 491 E C 2.201 178.921 176.600 0.200 0.000 0.991 491 E CA 1.253 57.717 56.400 0.106 0.000 0.799 491 E CB -0.101 29.645 29.700 0.077 0.000 0.748 491 E HN 0.533 nan 8.360 nan 0.000 0.449 492 K N 0.559 121.052 120.400 0.155 0.000 1.991 492 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 492 K C 2.276 178.978 176.600 0.170 0.000 1.049 492 K CA 1.444 57.823 56.287 0.153 0.000 0.932 492 K CB -0.318 32.253 32.500 0.118 0.000 0.717 492 K HN -0.038 nan 8.250 nan 0.000 0.441 493 V N 1.281 121.283 119.914 0.146 0.000 2.332 493 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 493 V C 2.029 178.255 176.094 0.220 0.000 1.055 493 V CA 1.906 64.211 62.300 0.007 0.000 1.038 493 V CB -0.551 31.288 31.823 0.028 0.000 0.651 493 V HN 0.269 nan 8.190 nan 0.000 0.450 494 F N 0.908 120.952 119.950 0.158 0.000 2.171 494 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 494 F C 2.429 178.342 175.800 0.188 0.000 1.090 494 F CA 2.169 60.273 58.000 0.173 0.000 1.293 494 F CB -0.177 38.880 39.000 0.095 0.000 1.013 494 F HN -0.016 nan 8.300 nan 0.000 0.486 495 K N 0.082 120.667 120.400 0.309 0.000 2.057 495 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 495 K C 1.939 178.577 176.600 0.063 0.000 1.049 495 K CA 1.656 58.060 56.287 0.196 0.000 0.931 495 K CB -0.270 32.356 32.500 0.210 0.000 0.714 495 K HN 0.236 nan 8.250 nan 0.000 0.440 496 V N 0.553 120.516 119.914 0.081 0.000 2.287 496 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 496 V C 2.008 178.072 176.094 -0.049 0.000 1.053 496 V CA 1.775 64.093 62.300 0.030 0.000 1.027 496 V CB -0.737 31.148 31.823 0.103 0.000 0.646 496 V HN 0.290 nan 8.190 nan 0.000 0.447 497 Y N 0.530 120.765 120.300 -0.108 0.000 2.145 497 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 497 Y C 2.624 178.378 175.900 -0.244 0.000 1.145 497 Y CA 2.022 60.026 58.100 -0.161 0.000 1.148 497 Y CB -0.665 37.661 38.460 -0.223 0.000 0.981 497 Y HN 0.259 nan 8.280 nan 0.000 0.507 498 N N 0.482 119.019 118.700 -0.271 0.000 2.094 498 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 498 N C 0.321 175.787 175.510 -0.073 0.000 1.023 498 N CA 1.203 54.065 53.050 -0.314 0.000 0.857 498 N CB -0.134 38.105 38.487 -0.415 0.000 1.013 498 N HN 0.362 nan 8.380 nan 0.000 0.426 499 E N -0.563 119.620 120.200 -0.029 0.000 2.351 499 E HA 0.239 4.589 4.350 -0.000 0.000 0.236 499 E C -0.063 176.540 176.600 0.005 0.000 1.341 499 E CA -0.261 56.143 56.400 0.007 0.000 1.579 499 E CB 0.593 30.305 29.700 0.021 0.000 1.393 499 E HN 0.406 nan 8.360 nan 0.000 0.438 500 A N -1.231 121.594 122.820 0.008 0.000 2.064 500 A HA 0.709 5.029 4.320 -0.000 0.000 0.124 500 A C 1.082 178.701 177.584 0.059 0.000 1.521 500 A CA 0.238 52.288 52.037 0.021 0.000 2.622 500 A CB 0.023 19.016 19.000 -0.010 0.000 2.716 500 A HN 0.391 nan 8.150 nan 0.000 1.217 501 G N -1.912 106.940 108.800 0.087 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 0.774 175.786 174.900 0.187 0.000 0.844 501 G CA 1.734 46.916 45.100 0.137 0.000 1.105 501 G HN 1.956 nan 8.290 nan 0.000 0.327 502 V N -3.747 116.267 119.914 0.166 0.000 4.397 502 V HA 0.421 4.541 4.120 -0.000 0.000 0.158 502 V C 1.868 177.933 176.094 -0.049 0.000 1.309 502 V CA 2.227 64.595 62.300 0.113 0.000 1.184 502 V CB 0.303 32.219 31.823 0.155 0.000 1.330 502 V HN 1.522 nan 8.190 nan 0.000 0.607 503 T N -1.906 112.478 114.554 -0.284 0.000 2.964 503 T HA 0.393 4.743 4.350 -0.000 0.000 0.250 503 T C 0.445 174.854 174.700 -0.486 0.000 0.982 503 T CA 0.461 62.257 62.100 -0.507 0.000 0.959 503 T CB -0.132 68.217 68.868 -0.866 0.000 1.141 503 T HN 0.361 nan 8.240 nan 0.000 0.494 504 F N 3.181 123.147 119.950 0.027 0.000 2.611 504 F HA 0.597 5.124 4.527 -0.000 0.000 0.321 504 F C 0.848 176.662 175.800 0.024 0.000 1.208 504 F CA -0.989 57.025 58.000 0.022 0.000 1.249 504 F CB -0.003 39.010 39.000 0.022 0.000 1.514 504 F HN 0.042 nan 8.300 nan 0.000 0.561 505 T N 0.000 114.599 114.554 0.075 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 0.057 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