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 3ek1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLALKDPSLL KSQCLVNGRW IDAADGTTIK VTNPADGSVI GTVPSLSVAT DATA SEQUENCE IKEAIDASAK ALSGWAAKTA KERAGILRKW FDLIIANADD IALIMTSEQG DATA SEQUENCE KPLAEARGEV LYAASFIEWF AEEAKRVYGD TIPAPQNGQR LTVIRQPVGV DATA SEQUENCE TAAITPWNFP AAMITRKAAP ALAAGCTMIV RPADLTPLTA LALGVLAEKA DATA SEQUENCE GIPAGVLQIV TGKAREIGAE LTSNDTVRKL SFTGSTEVGR LLMAQCAPTI DATA SEQUENCE KRISLELGGN APFIVFDDAD LDAAVDGAMV SKYRNAGQTC VCANRIYVQR DATA SEQUENCE GVYDKFAEKL AAKVKELKVG NGTEPGVVIG PMIEEKAITK VKAHIEDAVS DATA SEQUENCE KGAKLITGGK ELGGLFFEPG ILTGVTSDML VAKEETFGPL APLFAFDTEE DATA SEQUENCE EVIAQANDTI FGLAAYFYTE NFSRAIRVSE ALEYGMVGHN TGLISNEVAP DATA SEQUENCE FGGVKQSGLG REGSKYGIEE YLETKYICSA YKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 3.198 124.419 121.223 -0.004 0.000 2.490 2 L HA 0.380 4.751 4.340 0.051 0.000 0.274 2 L C 0.863 177.731 176.870 -0.003 0.000 1.201 2 L CA -0.270 54.569 54.840 -0.002 0.000 0.869 2 L CB 0.910 42.968 42.059 -0.002 0.000 1.123 2 L HN 0.942 nan 8.230 nan 0.000 0.484 3 A N 6.339 129.158 122.820 -0.001 0.000 3.051 3 A HA 0.331 4.681 4.320 0.051 0.000 0.257 3 A C 0.140 177.722 177.584 -0.002 0.000 1.785 3 A CA -0.234 51.802 52.037 -0.002 0.000 1.420 3 A CB -0.969 18.031 19.000 -0.000 0.000 1.063 3 A HN 0.593 nan 8.150 nan 0.000 0.630 4 L N 0.433 121.653 121.223 -0.005 0.000 2.305 4 L HA 0.207 4.577 4.340 0.051 0.000 0.281 4 L C 1.261 178.127 176.870 -0.007 0.000 1.085 4 L CA -0.527 54.309 54.840 -0.006 0.000 0.813 4 L CB 1.132 43.185 42.059 -0.009 0.000 1.157 4 L HN 0.497 nan 8.230 nan 0.000 0.436 5 K N 0.733 121.130 120.400 -0.005 0.000 2.211 5 K HA -0.143 4.208 4.320 0.051 0.000 0.204 5 K C 0.186 176.782 176.600 -0.007 0.000 1.047 5 K CA 1.138 57.422 56.287 -0.005 0.000 0.935 5 K CB 0.012 32.510 32.500 -0.003 0.000 0.728 5 K HN 0.474 nan 8.250 nan 0.000 0.452 6 D N -0.684 119.710 120.400 -0.009 0.000 2.358 6 D HA 0.096 4.766 4.640 0.051 0.000 0.253 6 D C -2.219 174.067 176.300 -0.023 0.000 1.288 6 D CA -2.228 51.764 54.000 -0.014 0.000 0.950 6 D CB 1.525 42.320 40.800 -0.009 0.000 1.197 6 D HN -0.162 nan 8.370 nan 0.000 0.550 7 P HA -0.044 nan 4.420 nan 0.000 0.241 7 P C 0.938 178.202 177.300 -0.060 0.000 1.191 7 P CA 0.281 63.358 63.100 -0.038 0.000 0.771 7 P CB 0.114 31.794 31.700 -0.033 0.000 0.929 8 S N -0.745 114.915 115.700 -0.068 0.000 2.595 8 S HA 0.003 4.503 4.470 0.051 0.000 0.235 8 S C 1.725 176.244 174.600 -0.135 0.000 0.974 8 S CA 0.346 58.481 58.200 -0.110 0.000 0.942 8 S CB -1.311 61.830 63.200 -0.098 0.000 0.766 8 S HN 0.131 nan 8.310 nan 0.000 0.536 9 L N 0.031 121.203 121.223 -0.086 0.000 2.446 9 L HA 0.337 4.707 4.340 0.051 0.000 0.219 9 L C 0.561 177.384 176.870 -0.078 0.000 1.116 9 L CA -0.021 54.778 54.840 -0.069 0.000 0.844 9 L CB -0.042 42.006 42.059 -0.018 0.000 0.970 9 L HN 0.324 nan 8.230 nan 0.000 0.457 10 L N 1.571 122.744 121.223 -0.083 0.000 2.261 10 L HA 0.317 4.688 4.340 0.051 0.000 0.289 10 L C -0.254 176.544 176.870 -0.120 0.000 1.059 10 L CA 0.254 55.051 54.840 -0.071 0.000 0.816 10 L CB 0.044 42.074 42.059 -0.048 0.000 1.191 10 L HN -0.116 nan 8.230 nan 0.000 0.431 11 K N 2.555 122.882 120.400 -0.122 0.000 2.281 11 K HA 0.531 4.882 4.320 0.051 0.000 0.242 11 K C 0.370 176.933 176.600 -0.060 0.000 0.971 11 K CA -0.123 56.059 56.287 -0.174 0.000 0.834 11 K CB 1.840 34.151 32.500 -0.316 0.000 1.181 11 K HN 0.563 nan 8.250 nan 0.000 0.435 12 S N -0.583 115.091 115.700 -0.043 0.000 2.780 12 S HA 0.175 4.676 4.470 0.051 0.000 0.248 12 S C 0.001 174.639 174.600 0.065 0.000 1.036 12 S CA -0.417 57.791 58.200 0.014 0.000 1.061 12 S CB 0.398 63.598 63.200 -0.000 0.000 1.037 12 S HN 0.532 nan 8.310 nan 0.000 0.584 13 Q N -0.042 119.831 119.800 0.122 0.000 2.496 13 Q HA 0.630 5.000 4.340 0.051 0.000 0.286 13 Q C -1.260 174.985 176.000 0.408 0.000 1.103 13 Q CA -0.967 54.980 55.803 0.240 0.000 0.813 13 Q CB 1.964 30.876 28.738 0.290 0.000 1.444 13 Q HN 0.333 nan 8.270 nan 0.000 0.443 14 C N 1.182 120.655 119.300 0.288 0.000 2.365 14 C HA 0.457 4.947 4.460 0.051 0.000 0.351 14 C C -0.413 174.526 174.990 -0.086 0.000 1.240 14 C CA -0.569 58.537 59.018 0.146 0.000 2.062 14 C CB 0.220 27.987 27.740 0.045 0.000 2.387 14 C HN 0.615 nan 8.230 nan 0.000 0.537 15 L N 4.501 125.470 121.223 -0.424 0.000 2.295 15 L HA 0.563 4.934 4.340 0.051 0.000 0.288 15 L C -0.516 176.091 176.870 -0.439 0.000 1.079 15 L CA 0.592 54.927 54.840 -0.841 0.000 0.830 15 L CB 0.198 41.634 42.059 -1.038 0.000 1.200 15 L HN 0.525 nan 8.230 nan 0.000 0.438 16 V N 5.397 125.093 119.914 -0.365 0.000 2.482 16 V HA 0.349 4.499 4.120 0.051 0.000 0.295 16 V C 0.271 176.237 176.094 -0.214 0.000 1.026 16 V CA -0.907 61.257 62.300 -0.226 0.000 0.856 16 V CB 1.402 33.141 31.823 -0.140 0.000 1.001 16 V HN 0.790 nan 8.190 nan 0.000 0.424 17 N N 3.876 122.460 118.700 -0.193 0.000 2.714 17 N HA -0.209 4.562 4.740 0.051 0.000 0.252 17 N C 1.109 176.511 175.510 -0.180 0.000 1.014 17 N CA 1.913 54.865 53.050 -0.164 0.000 0.735 17 N CB -0.956 37.463 38.487 -0.112 0.000 0.924 17 N HN 1.706 nan 8.380 nan 0.000 0.540 18 G N -1.180 107.471 108.800 -0.248 0.000 2.184 18 G HA2 -0.338 3.652 3.960 0.051 0.000 0.264 18 G HA3 -0.338 3.652 3.960 0.051 0.000 0.264 18 G C 0.157 174.909 174.900 -0.246 0.000 0.975 18 G CA 0.701 45.660 45.100 -0.235 0.000 0.642 18 G HN 0.707 nan 8.290 nan 0.000 0.536 19 R N -1.450 118.875 120.500 -0.291 0.000 2.803 19 R HA 0.566 4.936 4.340 0.051 0.000 0.276 19 R C -1.037 175.051 176.300 -0.354 0.000 0.978 19 R CA -0.905 55.068 56.100 -0.212 0.000 0.939 19 R CB 1.160 31.407 30.300 -0.090 0.000 1.179 19 R HN 0.147 nan 8.270 nan 0.000 0.472 20 W N 4.088 125.377 121.300 -0.019 0.000 2.316 20 W HA 0.443 5.134 4.660 0.051 0.000 0.308 20 W C 0.261 176.774 176.519 -0.010 0.000 1.106 20 W CA -0.428 56.909 57.345 -0.014 0.000 1.262 20 W CB 0.711 30.166 29.460 -0.010 0.000 1.233 20 W HN 0.430 nan 8.180 nan 0.000 0.447 21 I N -0.346 120.321 120.570 0.162 0.000 3.002 21 I HA 0.610 4.811 4.170 0.051 0.000 0.310 21 I C -0.457 175.719 176.117 0.098 0.000 1.087 21 I CA -1.076 60.281 61.300 0.095 0.000 1.017 21 I CB 2.218 40.235 38.000 0.029 0.000 1.226 21 I HN 0.164 nan 8.210 nan 0.000 0.443 22 D N 2.144 122.584 120.400 0.068 0.000 2.384 22 D HA 0.498 5.168 4.640 0.051 0.000 0.250 22 D C -0.222 176.100 176.300 0.038 0.000 1.029 22 D CA -0.385 53.648 54.000 0.055 0.000 0.990 22 D CB 2.103 42.931 40.800 0.045 0.000 1.175 22 D HN 0.796 nan 8.370 nan 0.000 0.532 23 A N 0.134 122.973 122.820 0.033 0.000 2.483 23 A HA 0.349 4.700 4.320 0.051 0.000 0.238 23 A C 1.084 178.679 177.584 0.019 0.000 1.070 23 A CA 0.412 52.463 52.037 0.023 0.000 0.770 23 A CB 0.452 19.466 19.000 0.022 0.000 1.008 23 A HN 0.632 nan 8.150 nan 0.000 0.497 24 A N 1.326 124.154 122.820 0.014 0.000 2.015 24 A HA -0.083 4.268 4.320 0.051 0.000 0.219 24 A C 1.343 178.933 177.584 0.011 0.000 1.163 24 A CA 1.861 53.905 52.037 0.011 0.000 0.646 24 A CB -0.427 18.578 19.000 0.007 0.000 0.806 24 A HN 0.904 nan 8.150 nan 0.000 0.448 25 D N -2.538 117.868 120.400 0.011 0.000 2.340 25 D HA 0.290 4.960 4.640 0.051 0.000 0.217 25 D C 1.165 177.472 176.300 0.012 0.000 1.081 25 D CA 0.748 54.754 54.000 0.011 0.000 0.842 25 D CB -0.570 40.236 40.800 0.010 0.000 0.934 25 D HN 0.637 nan 8.370 nan 0.000 0.511 26 G N 0.569 109.378 108.800 0.015 0.000 2.189 26 G HA2 -0.334 3.657 3.960 0.051 0.000 0.267 26 G HA3 -0.334 3.657 3.960 0.051 0.000 0.267 26 G C 0.628 175.538 174.900 0.017 0.000 0.975 26 G CA 0.903 46.013 45.100 0.017 0.000 0.644 26 G HN 0.796 nan 8.290 nan 0.000 0.537 27 T N -0.305 114.259 114.554 0.016 0.000 2.903 27 T HA 0.535 4.915 4.350 0.051 0.000 0.314 27 T C 0.413 175.125 174.700 0.020 0.000 1.078 27 T CA 0.990 63.100 62.100 0.016 0.000 1.114 27 T CB 1.677 70.554 68.868 0.015 0.000 0.987 27 T HN 1.619 nan 8.240 nan 0.000 0.548 28 T N -1.204 113.362 114.554 0.019 0.000 2.816 28 T HA 0.667 5.048 4.350 0.051 0.000 0.299 28 T C -0.857 173.855 174.700 0.020 0.000 1.230 28 T CA -1.088 61.025 62.100 0.022 0.000 1.007 28 T CB 1.057 69.938 68.868 0.021 0.000 1.289 28 T HN 0.681 nan 8.240 nan 0.000 0.508 29 I N 0.880 121.464 120.570 0.023 0.000 2.474 29 I HA 0.473 4.673 4.170 0.051 0.000 0.294 29 I C -0.087 176.040 176.117 0.017 0.000 1.005 29 I CA -1.019 60.294 61.300 0.020 0.000 1.113 29 I CB 2.175 40.191 38.000 0.027 0.000 1.289 29 I HN 0.526 nan 8.210 nan 0.000 0.436 30 K N 3.981 124.387 120.400 0.010 0.000 2.174 30 K HA 0.564 4.914 4.320 0.051 0.000 0.275 30 K C -1.064 175.538 176.600 0.003 0.000 1.015 30 K CA -0.448 55.842 56.287 0.006 0.000 0.933 30 K CB 1.662 34.162 32.500 0.000 0.000 1.025 30 K HN 0.285 nan 8.250 nan 0.000 0.463 31 V N 3.040 122.956 119.914 0.003 0.000 2.378 31 V HA 0.248 4.398 4.120 0.051 0.000 0.288 31 V C -0.369 175.720 176.094 -0.008 0.000 1.016 31 V CA -0.754 61.546 62.300 -0.000 0.000 0.840 31 V CB 1.512 33.341 31.823 0.011 0.000 0.994 31 V HN 0.794 nan 8.190 nan 0.000 0.431 32 T N 3.705 118.246 114.554 -0.020 0.000 2.895 32 T HA 0.303 4.684 4.350 0.051 0.000 0.283 32 T C 0.056 174.737 174.700 -0.032 0.000 1.014 32 T CA -0.498 61.587 62.100 -0.024 0.000 1.037 32 T CB 1.223 70.072 68.868 -0.032 0.000 1.006 32 T HN 0.597 nan 8.240 nan 0.000 0.468 33 N N 3.360 122.046 118.700 -0.024 0.000 2.406 33 N HA 0.156 4.927 4.740 0.051 0.000 0.251 33 N C -1.554 173.931 175.510 -0.043 0.000 1.069 33 N CA -2.196 50.839 53.050 -0.025 0.000 0.947 33 N CB 1.346 39.830 38.487 -0.005 0.000 1.111 33 N HN 0.240 nan 8.380 nan 0.000 0.497 34 P HA -0.050 nan 4.420 nan 0.000 0.230 34 P C 0.603 177.815 177.300 -0.147 0.000 1.158 34 P CA 0.575 63.597 63.100 -0.131 0.000 0.769 34 P CB 0.286 31.873 31.700 -0.187 0.000 0.807 35 A N 0.709 123.494 122.820 -0.058 0.000 2.021 35 A HA -0.080 4.271 4.320 0.051 0.000 0.216 35 A C 1.590 179.281 177.584 0.179 0.000 1.163 35 A CA 1.666 53.750 52.037 0.078 0.000 0.676 35 A CB -0.481 18.619 19.000 0.167 0.000 0.818 35 A HN 0.320 nan 8.150 nan 0.000 0.453 36 D N -5.442 115.007 120.400 0.081 0.000 2.266 36 D HA 0.264 4.935 4.640 0.051 0.000 0.304 36 D C 1.063 177.385 176.300 0.037 0.000 1.080 36 D CA 1.100 55.145 54.000 0.075 0.000 0.850 36 D CB -0.415 40.421 40.800 0.061 0.000 1.515 36 D HN 0.838 nan 8.370 nan 0.000 0.531 37 G N 0.467 109.274 108.800 0.013 0.000 2.176 37 G HA2 -0.231 3.760 3.960 0.051 0.000 0.232 37 G HA3 -0.231 3.760 3.960 0.051 0.000 0.232 37 G C 0.366 175.265 174.900 -0.002 0.000 0.986 37 G CA 0.237 45.337 45.100 -0.001 0.000 0.643 37 G HN 0.875 nan 8.290 nan 0.000 0.522 38 S N -0.331 115.372 115.700 0.004 0.000 2.579 38 S HA 0.553 5.054 4.470 0.051 0.000 0.275 38 S C 0.488 175.086 174.600 -0.003 0.000 1.345 38 S CA -0.209 57.992 58.200 0.002 0.000 1.031 38 S CB 2.339 65.542 63.200 0.005 0.000 0.892 38 S HN 0.986 nan 8.310 nan 0.000 0.529 39 V N 3.308 123.220 119.914 -0.003 0.000 2.455 39 V HA 0.135 4.285 4.120 0.051 0.000 0.273 39 V C 1.156 177.249 176.094 -0.002 0.000 1.045 39 V CA -0.199 62.099 62.300 -0.003 0.000 0.976 39 V CB 0.207 32.029 31.823 -0.002 0.000 0.993 39 V HN 0.902 nan 8.190 nan 0.000 0.475 40 I N 3.562 124.131 120.570 -0.002 0.000 2.500 40 I HA 0.272 4.472 4.170 0.051 0.000 0.252 40 I C 1.265 177.382 176.117 -0.001 0.000 1.142 40 I CA 1.323 62.623 61.300 -0.001 0.000 1.451 40 I CB -0.082 37.919 38.000 0.001 0.000 1.093 40 I HN 0.828 nan 8.210 nan 0.000 0.430 41 G N -0.381 108.420 108.800 0.001 0.000 2.327 41 G HA2 0.371 4.362 3.960 0.051 0.000 0.291 41 G HA3 0.371 4.362 3.960 0.051 0.000 0.291 41 G C -0.979 173.925 174.900 0.007 0.000 1.290 41 G CA -0.107 44.994 45.100 0.001 0.000 0.857 41 G HN 0.060 nan 8.290 nan 0.000 0.520 42 T N -2.660 111.900 114.554 0.010 0.000 2.907 42 T HA 0.910 5.291 4.350 0.051 0.000 0.290 42 T C -0.149 174.567 174.700 0.027 0.000 1.066 42 T CA -0.143 61.967 62.100 0.017 0.000 1.012 42 T CB 1.501 70.378 68.868 0.016 0.000 1.184 42 T HN 2.151 nan 8.240 nan 0.000 0.522 43 V N -2.699 117.237 119.914 0.036 0.000 3.078 43 V HA 0.842 4.992 4.120 0.051 0.000 0.311 43 V C -3.288 172.835 176.094 0.048 0.000 1.138 43 V CA -3.146 59.185 62.300 0.052 0.000 1.007 43 V CB 1.495 33.355 31.823 0.063 0.000 1.045 43 V HN 0.752 nan 8.190 nan 0.000 0.432 44 P HA 0.247 nan 4.420 nan 0.000 0.272 44 P C -0.530 176.794 177.300 0.041 0.000 1.223 44 P CA 0.119 63.247 63.100 0.047 0.000 0.784 44 P CB 0.813 32.545 31.700 0.053 0.000 0.923 45 S N 2.408 118.127 115.700 0.032 0.000 2.567 45 S HA 0.340 4.841 4.470 0.051 0.000 0.262 45 S C -0.190 174.425 174.600 0.025 0.000 1.237 45 S CA -0.609 57.608 58.200 0.029 0.000 1.093 45 S CB -1.085 62.130 63.200 0.024 0.000 1.095 45 S HN 0.208 nan 8.310 nan 0.000 0.489 46 L N 3.640 124.878 121.223 0.025 0.000 2.452 46 L HA 0.336 4.707 4.340 0.051 0.000 0.267 46 L C 1.114 177.993 176.870 0.015 0.000 1.188 46 L CA -0.527 54.325 54.840 0.019 0.000 0.821 46 L CB 0.875 42.944 42.059 0.016 0.000 1.102 46 L HN 0.643 nan 8.230 nan 0.000 0.470 47 S N 0.917 116.624 115.700 0.011 0.000 2.652 47 S HA 0.225 4.725 4.470 0.051 0.000 0.270 47 S C 1.029 175.632 174.600 0.006 0.000 1.243 47 S CA -0.962 57.243 58.200 0.008 0.000 0.999 47 S CB 1.641 64.844 63.200 0.006 0.000 0.973 47 S HN 0.326 nan 8.310 nan 0.000 0.544 48 V N 1.672 121.589 119.914 0.005 0.000 2.332 48 V HA -0.174 3.976 4.120 0.051 0.000 0.248 48 V C 2.989 179.083 176.094 0.000 0.000 1.055 48 V CA 2.361 64.663 62.300 0.003 0.000 1.038 48 V CB -1.780 30.045 31.823 0.003 0.000 0.651 48 V HN 1.019 nan 8.190 nan 0.000 0.450 49 A N -0.196 122.624 122.820 -0.000 0.000 1.940 49 A HA -0.246 4.105 4.320 0.051 0.000 0.219 49 A C 2.382 179.963 177.584 -0.005 0.000 1.176 49 A CA 2.574 54.609 52.037 -0.002 0.000 0.631 49 A CB -0.924 18.075 19.000 -0.001 0.000 0.814 49 A HN 0.530 nan 8.150 nan 0.000 0.446 50 T N 0.358 114.910 114.554 -0.004 0.000 2.821 50 T HA -0.050 4.330 4.350 0.051 0.000 0.267 50 T C 1.766 176.459 174.700 -0.013 0.000 1.046 50 T CA 1.192 63.287 62.100 -0.008 0.000 1.139 50 T CB -0.234 68.631 68.868 -0.005 0.000 0.871 50 T HN 0.329 nan 8.240 nan 0.000 0.454 51 I N 1.805 122.370 120.570 -0.008 0.000 2.226 51 I HA -0.129 4.072 4.170 0.051 0.000 0.245 51 I C 2.262 178.371 176.117 -0.012 0.000 1.100 51 I CA 1.455 62.749 61.300 -0.009 0.000 1.374 51 I CB -0.943 37.056 38.000 -0.002 0.000 1.057 51 I HN 0.329 nan 8.210 nan 0.000 0.413 52 K N 0.800 121.194 120.400 -0.009 0.000 2.113 52 K HA -0.212 4.139 4.320 0.051 0.000 0.208 52 K C 1.906 178.497 176.600 -0.015 0.000 1.047 52 K CA 1.528 57.809 56.287 -0.010 0.000 0.928 52 K CB -0.165 32.331 32.500 -0.007 0.000 0.716 52 K HN 0.494 nan 8.250 nan 0.000 0.446 53 E N 0.719 120.908 120.200 -0.018 0.000 2.072 53 E HA -0.107 4.273 4.350 0.051 0.000 0.190 53 E C 2.155 178.735 176.600 -0.034 0.000 0.982 53 E CA 0.768 57.154 56.400 -0.024 0.000 0.803 53 E CB -0.126 29.559 29.700 -0.024 0.000 0.755 53 E HN 0.312 nan 8.360 nan 0.000 0.453 54 A N 1.559 124.356 122.820 -0.039 0.000 1.917 54 A HA -0.216 4.134 4.320 0.051 0.000 0.219 54 A C 2.215 179.772 177.584 -0.046 0.000 1.182 54 A CA 1.292 53.297 52.037 -0.053 0.000 0.633 54 A CB -0.708 18.259 19.000 -0.056 0.000 0.819 54 A HN 0.154 nan 8.150 nan 0.000 0.448 55 I N -0.124 120.428 120.570 -0.031 0.000 2.179 55 I HA -0.234 3.967 4.170 0.051 0.000 0.242 55 I C 1.866 177.969 176.117 -0.023 0.000 1.088 55 I CA 1.523 62.809 61.300 -0.023 0.000 1.357 55 I CB -0.531 37.461 38.000 -0.013 0.000 1.051 55 I HN 0.307 nan 8.210 nan 0.000 0.409 56 D N 1.326 121.713 120.400 -0.022 0.000 2.117 56 D HA -0.162 4.509 4.640 0.051 0.000 0.197 56 D C 2.263 178.547 176.300 -0.027 0.000 0.987 56 D CA 1.577 55.566 54.000 -0.020 0.000 0.829 56 D CB -0.220 40.570 40.800 -0.017 0.000 0.961 56 D HN 0.356 nan 8.370 nan 0.000 0.460 57 A N 0.694 123.491 122.820 -0.038 0.000 1.940 57 A HA -0.193 4.157 4.320 0.051 0.000 0.219 57 A C 2.402 179.951 177.584 -0.057 0.000 1.176 57 A CA 2.026 54.032 52.037 -0.051 0.000 0.631 57 A CB -0.622 18.337 19.000 -0.068 0.000 0.814 57 A HN 0.210 nan 8.150 nan 0.000 0.446 58 S N -0.838 114.829 115.700 -0.056 0.000 2.371 58 S HA 0.040 4.540 4.470 0.051 0.000 0.224 58 S C 2.210 176.791 174.600 -0.032 0.000 1.029 58 S CA 1.312 59.477 58.200 -0.059 0.000 0.978 58 S CB -0.418 62.750 63.200 -0.053 0.000 0.833 58 S HN 0.792 nan 8.310 nan 0.000 0.466 59 A N 1.085 123.894 122.820 -0.018 0.000 1.933 59 A HA -0.096 4.254 4.320 0.051 0.000 0.218 59 A C 2.042 179.627 177.584 0.001 0.000 1.175 59 A CA 1.939 53.975 52.037 -0.001 0.000 0.628 59 A CB -0.577 18.423 19.000 -0.000 0.000 0.814 59 A HN 0.581 nan 8.150 nan 0.000 0.444 60 K N -0.339 120.056 120.400 -0.009 0.000 2.097 60 K HA 0.014 4.364 4.320 0.051 0.000 0.205 60 K C 1.946 178.547 176.600 0.002 0.000 1.050 60 K CA 1.151 57.435 56.287 -0.005 0.000 0.938 60 K CB -0.281 32.210 32.500 -0.014 0.000 0.718 60 K HN 0.355 nan 8.250 nan 0.000 0.442 61 A N 0.741 123.555 122.820 -0.010 0.000 2.066 61 A HA -0.049 4.301 4.320 0.051 0.000 0.218 61 A C 1.902 179.519 177.584 0.056 0.000 1.157 61 A CA 0.754 52.790 52.037 -0.001 0.000 0.670 61 A CB -0.451 18.512 19.000 -0.061 0.000 0.804 61 A HN 0.374 nan 8.150 nan 0.000 0.453 62 L N -0.106 121.149 121.223 0.053 0.000 1.990 62 L HA -0.160 4.210 4.340 0.051 0.000 0.213 62 L C 2.509 179.457 176.870 0.129 0.000 1.072 62 L CA 2.684 57.586 54.840 0.104 0.000 0.755 62 L CB -0.968 41.133 42.059 0.070 0.000 0.889 62 L HN 0.303 nan 8.230 nan 0.000 0.432 63 S N -0.665 115.083 115.700 0.080 0.000 2.359 63 S HA -0.153 4.348 4.470 0.051 0.000 0.224 63 S C 1.970 176.611 174.600 0.070 0.000 1.035 63 S CA 1.366 59.603 58.200 0.062 0.000 1.018 63 S CB -0.921 62.302 63.200 0.039 0.000 0.876 63 S HN 0.720 nan 8.310 nan 0.000 0.448 64 G N 0.068 108.921 108.800 0.089 0.000 2.402 64 G HA2 -0.209 3.782 3.960 0.051 0.000 0.216 64 G HA3 -0.209 3.782 3.960 0.051 0.000 0.216 64 G C 1.358 176.344 174.900 0.143 0.000 1.162 64 G CA 0.657 45.814 45.100 0.094 0.000 0.777 64 G HN 0.666 nan 8.290 nan 0.000 0.539 65 W N 1.507 122.793 121.300 -0.023 0.000 2.381 65 W HA -0.014 4.677 4.660 0.052 0.000 0.301 65 W C 2.551 179.058 176.519 -0.019 0.000 1.205 65 W CA 1.335 58.665 57.345 -0.026 0.000 1.285 65 W CB -0.044 29.395 29.460 -0.034 0.000 1.133 65 W HN 0.310 nan 8.180 nan 0.000 0.521 66 A N 0.822 123.656 122.820 0.023 0.000 1.933 66 A HA -0.068 4.282 4.320 0.051 0.000 0.218 66 A C 2.040 179.551 177.584 -0.122 0.000 1.175 66 A CA 2.180 54.167 52.037 -0.085 0.000 0.628 66 A CB -1.194 17.815 19.000 0.015 0.000 0.814 66 A HN 0.302 nan 8.150 nan 0.000 0.444 67 A N -0.429 122.348 122.820 -0.072 0.000 2.066 67 A HA 0.074 4.425 4.320 0.051 0.000 0.218 67 A C 1.202 178.721 177.584 -0.109 0.000 1.157 67 A CA 0.569 52.565 52.037 -0.068 0.000 0.670 67 A CB -0.238 18.745 19.000 -0.028 0.000 0.804 67 A HN 0.519 nan 8.150 nan 0.000 0.453 68 K N 1.271 121.566 120.400 -0.175 0.000 2.440 68 K HA 0.198 4.549 4.320 0.051 0.000 0.270 68 K C 0.668 177.142 176.600 -0.210 0.000 0.980 68 K CA 0.539 56.698 56.287 -0.212 0.000 0.953 68 K CB 0.281 32.572 32.500 -0.349 0.000 0.925 68 K HN 0.461 nan 8.250 nan 0.000 0.497 69 T N -0.935 113.523 114.554 -0.160 0.000 2.856 69 T HA 0.138 4.518 4.350 0.051 0.000 0.306 69 T C 1.353 175.942 174.700 -0.184 0.000 1.062 69 T CA -0.244 61.773 62.100 -0.139 0.000 1.083 69 T CB 1.273 70.084 68.868 -0.095 0.000 0.984 69 T HN 0.568 nan 8.240 nan 0.000 0.542 70 A N 1.590 124.317 122.820 -0.154 0.000 1.908 70 A HA -0.111 4.239 4.320 0.051 0.000 0.218 70 A C 2.338 179.844 177.584 -0.130 0.000 1.181 70 A CA 2.092 54.035 52.037 -0.157 0.000 0.627 70 A CB -1.003 17.919 19.000 -0.130 0.000 0.818 70 A HN 1.035 nan 8.150 nan 0.000 0.445 71 K N -0.145 120.195 120.400 -0.099 0.000 2.074 71 K HA -0.270 4.081 4.320 0.051 0.000 0.209 71 K C 2.055 178.615 176.600 -0.066 0.000 1.048 71 K CA 2.060 58.304 56.287 -0.071 0.000 0.926 71 K CB -0.205 32.263 32.500 -0.054 0.000 0.713 71 K HN 0.657 nan 8.250 nan 0.000 0.444 72 E N 0.159 120.304 120.200 -0.092 0.000 2.072 72 E HA -0.160 4.220 4.350 0.051 0.000 0.190 72 E C 2.071 178.609 176.600 -0.103 0.000 0.982 72 E CA 0.799 57.148 56.400 -0.084 0.000 0.803 72 E CB 0.098 29.736 29.700 -0.102 0.000 0.755 72 E HN 0.283 nan 8.360 nan 0.000 0.453 73 R N 0.090 120.454 120.500 -0.227 0.000 2.096 73 R HA -0.106 4.265 4.340 0.051 0.000 0.235 73 R C 2.393 178.692 176.300 -0.001 0.000 1.127 73 R CA 1.076 57.028 56.100 -0.246 0.000 0.968 73 R CB -0.297 29.712 30.300 -0.486 0.000 0.861 73 R HN 0.187 nan 8.270 nan 0.000 0.440 74 A N 0.653 123.459 122.820 -0.024 0.000 1.933 74 A HA -0.069 4.281 4.320 0.051 0.000 0.218 74 A C 2.347 179.970 177.584 0.064 0.000 1.175 74 A CA 1.705 53.754 52.037 0.021 0.000 0.628 74 A CB -0.918 18.065 19.000 -0.029 0.000 0.814 74 A HN 0.466 nan 8.150 nan 0.000 0.444 75 G N 0.012 108.844 108.800 0.052 0.000 2.404 75 G HA2 -0.146 3.844 3.960 0.051 0.000 0.215 75 G HA3 -0.146 3.844 3.960 0.051 0.000 0.215 75 G C 1.521 176.498 174.900 0.128 0.000 1.174 75 G CA 1.046 46.191 45.100 0.075 0.000 0.780 75 G HN 0.459 nan 8.290 nan 0.000 0.537 76 I N 0.426 121.088 120.570 0.152 0.000 2.208 76 I HA -0.157 4.043 4.170 0.051 0.000 0.245 76 I C 2.716 178.997 176.117 0.274 0.000 1.097 76 I CA 0.760 62.187 61.300 0.211 0.000 1.363 76 I CB -0.181 37.991 38.000 0.287 0.000 1.051 76 I HN 0.126 nan 8.210 nan 0.000 0.413 77 L N 0.072 121.476 121.223 0.302 0.000 2.046 77 L HA -0.205 4.165 4.340 0.051 0.000 0.208 77 L C 2.747 179.830 176.870 0.355 0.000 1.077 77 L CA 1.285 56.356 54.840 0.385 0.000 0.747 77 L CB -0.562 41.695 42.059 0.329 0.000 0.896 77 L HN 0.202 nan 8.230 nan 0.000 0.432 78 R N 0.654 121.303 120.500 0.248 0.000 2.120 78 R HA -0.175 4.195 4.340 0.051 0.000 0.234 78 R C 2.212 178.696 176.300 0.306 0.000 1.123 78 R CA 1.334 57.590 56.100 0.261 0.000 0.975 78 R CB 0.030 30.429 30.300 0.166 0.000 0.866 78 R HN 0.292 nan 8.270 nan 0.000 0.446 79 K N -0.846 119.708 120.400 0.258 0.000 2.097 79 K HA -0.183 4.168 4.320 0.051 0.000 0.205 79 K C 1.710 178.492 176.600 0.303 0.000 1.050 79 K CA 1.305 57.728 56.287 0.227 0.000 0.938 79 K CB -0.284 32.322 32.500 0.178 0.000 0.718 79 K HN 0.250 nan 8.250 nan 0.000 0.442 80 W N 1.429 122.813 121.300 0.139 0.000 2.355 80 W HA -0.202 4.488 4.660 0.050 0.000 0.309 80 W C 1.840 178.451 176.519 0.153 0.000 1.206 80 W CA 0.815 58.236 57.345 0.128 0.000 1.284 80 W CB -0.835 28.701 29.460 0.128 0.000 1.145 80 W HN 0.025 nan 8.180 nan 0.000 0.502 81 F N 1.996 121.981 119.950 0.058 0.000 2.095 81 F HA -0.268 4.293 4.527 0.056 0.000 0.298 81 F C 2.049 177.842 175.800 -0.013 0.000 1.104 81 F CA 2.656 60.612 58.000 -0.073 0.000 1.232 81 F CB -0.833 38.154 39.000 -0.020 0.000 0.987 81 F HN -0.239 nan 8.300 nan 0.000 0.475 82 D N 0.638 120.974 120.400 -0.107 0.000 2.144 82 D HA -0.164 4.507 4.640 0.051 0.000 0.199 82 D C 2.426 178.631 176.300 -0.159 0.000 0.984 82 D CA 1.599 55.465 54.000 -0.223 0.000 0.834 82 D CB -0.492 40.302 40.800 -0.010 0.000 0.955 82 D HN 0.364 nan 8.370 nan 0.000 0.465 83 L N 0.196 121.407 121.223 -0.020 0.000 2.109 83 L HA -0.071 4.299 4.340 0.051 0.000 0.207 83 L C 2.427 179.283 176.870 -0.022 0.000 1.086 83 L CA 0.461 55.316 54.840 0.024 0.000 0.760 83 L CB -0.141 42.000 42.059 0.136 0.000 0.910 83 L HN -0.007 nan 8.230 nan 0.000 0.437 84 I N -0.569 119.951 120.570 -0.084 0.000 2.202 84 I HA -0.291 3.909 4.170 0.051 0.000 0.242 84 I C 2.323 178.351 176.117 -0.147 0.000 1.091 84 I CA 1.008 62.241 61.300 -0.111 0.000 1.368 84 I CB -0.206 37.683 38.000 -0.186 0.000 1.058 84 I HN 0.139 nan 8.210 nan 0.000 0.410 85 I N 1.074 121.474 120.570 -0.283 0.000 2.208 85 I HA -0.286 3.914 4.170 0.051 0.000 0.245 85 I C 2.824 178.851 176.117 -0.149 0.000 1.097 85 I CA 1.782 62.922 61.300 -0.267 0.000 1.363 85 I CB -1.580 36.137 38.000 -0.471 0.000 1.051 85 I HN 0.198 nan 8.210 nan 0.000 0.413 86 A N 0.716 123.459 122.820 -0.128 0.000 1.972 86 A HA -0.163 4.188 4.320 0.051 0.000 0.219 86 A C 1.779 179.340 177.584 -0.038 0.000 1.169 86 A CA 1.465 53.462 52.037 -0.066 0.000 0.635 86 A CB -0.621 18.353 19.000 -0.045 0.000 0.810 86 A HN 0.524 nan 8.150 nan 0.000 0.446 87 N N -0.196 118.485 118.700 -0.031 0.000 2.295 87 N HA 0.269 5.040 4.740 0.051 0.000 0.221 87 N C 1.372 176.877 175.510 -0.008 0.000 1.129 87 N CA 0.613 53.657 53.050 -0.010 0.000 0.836 87 N CB 0.355 38.848 38.487 0.010 0.000 1.040 87 N HN 0.465 nan 8.380 nan 0.000 0.494 88 A N 1.494 124.301 122.820 -0.021 0.000 1.892 88 A HA -0.203 4.148 4.320 0.051 0.000 0.218 88 A C 1.821 179.408 177.584 0.005 0.000 1.188 88 A CA 1.463 53.495 52.037 -0.010 0.000 0.631 88 A CB -0.172 18.817 19.000 -0.017 0.000 0.822 88 A HN 0.131 nan 8.150 nan 0.000 0.447 89 D N 0.037 120.438 120.400 0.003 0.000 2.104 89 D HA -0.137 4.534 4.640 0.051 0.000 0.194 89 D C 1.411 177.717 176.300 0.011 0.000 0.994 89 D CA 1.617 55.621 54.000 0.007 0.000 0.830 89 D CB -0.492 40.311 40.800 0.004 0.000 0.959 89 D HN 0.380 nan 8.370 nan 0.000 0.452 90 D N 0.103 120.508 120.400 0.009 0.000 2.144 90 D HA -0.052 4.619 4.640 0.051 0.000 0.200 90 D C 2.236 178.547 176.300 0.017 0.000 0.978 90 D CA 0.313 54.319 54.000 0.010 0.000 0.833 90 D CB -0.201 40.602 40.800 0.006 0.000 0.961 90 D HN 0.266 nan 8.370 nan 0.000 0.470 91 I N 0.696 121.279 120.570 0.022 0.000 2.315 91 I HA -0.200 4.001 4.170 0.051 0.000 0.248 91 I C 2.387 178.525 176.117 0.035 0.000 1.117 91 I CA 0.807 62.127 61.300 0.034 0.000 1.404 91 I CB -0.148 37.876 38.000 0.040 0.000 1.071 91 I HN -0.077 nan 8.210 nan 0.000 0.419 92 A N 0.813 123.651 122.820 0.031 0.000 1.902 92 A HA -0.217 4.134 4.320 0.051 0.000 0.217 92 A C 2.252 179.852 177.584 0.027 0.000 1.181 92 A CA 1.576 53.632 52.037 0.032 0.000 0.623 92 A CB -0.805 18.212 19.000 0.029 0.000 0.818 92 A HN 0.374 nan 8.150 nan 0.000 0.443 93 L N 0.201 121.437 121.223 0.021 0.000 2.017 93 L HA -0.119 4.252 4.340 0.051 0.000 0.208 93 L C 2.231 179.112 176.870 0.019 0.000 1.073 93 L CA 1.757 56.608 54.840 0.018 0.000 0.745 93 L CB -0.567 41.500 42.059 0.013 0.000 0.894 93 L HN 0.452 nan 8.230 nan 0.000 0.432 94 I N -0.968 119.615 120.570 0.021 0.000 2.194 94 I HA -0.375 3.825 4.170 0.051 0.000 0.246 94 I C 2.616 178.750 176.117 0.029 0.000 1.093 94 I CA 2.116 63.429 61.300 0.023 0.000 1.355 94 I CB -0.358 37.658 38.000 0.027 0.000 1.046 94 I HN 0.448 nan 8.210 nan 0.000 0.413 95 M N 0.281 119.902 119.600 0.034 0.000 2.099 95 M HA -0.193 4.318 4.480 0.051 0.000 0.262 95 M C 2.367 178.682 176.300 0.025 0.000 1.067 95 M CA 2.002 57.324 55.300 0.037 0.000 1.124 95 M CB -0.237 32.388 32.600 0.043 0.000 1.353 95 M HN 0.121 nan 8.290 nan 0.000 0.410 96 T N 0.754 115.321 114.554 0.021 0.000 2.720 96 T HA -0.133 4.248 4.350 0.051 0.000 0.268 96 T C 1.818 176.526 174.700 0.013 0.000 1.037 96 T CA 1.898 64.007 62.100 0.016 0.000 1.144 96 T CB -0.297 68.583 68.868 0.021 0.000 0.864 96 T HN 0.499 nan 8.240 nan 0.000 0.444 97 S N 1.484 117.193 115.700 0.015 0.000 2.356 97 S HA -0.167 4.333 4.470 0.051 0.000 0.223 97 S C 2.195 176.795 174.600 0.001 0.000 1.032 97 S CA 1.627 59.833 58.200 0.010 0.000 1.005 97 S CB -0.323 62.884 63.200 0.011 0.000 0.867 97 S HN 0.846 nan 8.310 nan 0.000 0.449 98 E N 1.296 121.501 120.200 0.007 0.000 2.122 98 E HA -0.162 4.219 4.350 0.051 0.000 0.190 98 E C 1.863 178.458 176.600 -0.009 0.000 0.977 98 E CA 1.071 57.473 56.400 0.003 0.000 0.820 98 E CB -0.218 29.495 29.700 0.022 0.000 0.770 98 E HN 0.595 nan 8.360 nan 0.000 0.462 99 Q N -0.062 119.740 119.800 0.005 0.000 2.317 99 Q HA 0.279 4.650 4.340 0.051 0.000 0.220 99 Q C 1.383 177.365 176.000 -0.031 0.000 0.873 99 Q CA 0.858 56.662 55.803 0.002 0.000 0.936 99 Q CB 1.008 29.801 28.738 0.091 0.000 1.105 99 Q HN 0.307 nan 8.270 nan 0.000 0.520 100 G N 0.895 109.677 108.800 -0.029 0.000 2.213 100 G HA2 -0.308 3.682 3.960 0.051 0.000 0.226 100 G HA3 -0.308 3.682 3.960 0.051 0.000 0.226 100 G C -0.110 174.781 174.900 -0.016 0.000 0.992 100 G CA -0.034 45.038 45.100 -0.045 0.000 0.632 100 G HN 0.610 nan 8.290 nan 0.000 0.511 101 K N 1.007 121.401 120.400 -0.010 0.000 2.258 101 K HA 0.528 4.878 4.320 0.051 0.000 0.264 101 K C -2.622 173.986 176.600 0.013 0.000 1.007 101 K CA -1.372 54.912 56.287 -0.006 0.000 0.941 101 K CB 0.715 33.191 32.500 -0.040 0.000 0.966 101 K HN 0.082 nan 8.250 nan 0.000 0.480 102 P HA -0.036 nan 4.420 nan 0.000 0.269 102 P C 0.604 177.918 177.300 0.024 0.000 1.215 102 P CA -0.159 62.959 63.100 0.030 0.000 0.780 102 P CB 0.441 32.160 31.700 0.032 0.000 0.898 103 L N 1.615 122.853 121.223 0.025 0.000 2.043 103 L HA -0.308 4.063 4.340 0.051 0.000 0.212 103 L C 2.349 179.234 176.870 0.025 0.000 1.075 103 L CA 2.255 57.109 54.840 0.023 0.000 0.752 103 L CB -0.987 41.085 42.059 0.021 0.000 0.891 103 L HN 0.448 nan 8.230 nan 0.000 0.432 104 A N -0.390 122.444 122.820 0.023 0.000 1.902 104 A HA -0.218 4.133 4.320 0.051 0.000 0.217 104 A C 2.182 179.784 177.584 0.032 0.000 1.181 104 A CA 1.696 53.748 52.037 0.025 0.000 0.623 104 A CB -0.401 18.612 19.000 0.021 0.000 0.818 104 A HN 0.471 nan 8.150 nan 0.000 0.443 105 E N -0.285 119.933 120.200 0.030 0.000 2.072 105 E HA -0.085 4.295 4.350 0.051 0.000 0.191 105 E C 2.368 178.994 176.600 0.044 0.000 0.985 105 E CA 0.829 57.249 56.400 0.034 0.000 0.801 105 E CB -0.307 29.403 29.700 0.017 0.000 0.750 105 E HN 0.605 nan 8.360 nan 0.000 0.452 106 A N 1.680 124.519 122.820 0.033 0.000 1.892 106 A HA -0.255 4.096 4.320 0.051 0.000 0.218 106 A C 2.124 179.745 177.584 0.062 0.000 1.188 106 A CA 1.754 53.816 52.037 0.041 0.000 0.631 106 A CB -0.510 18.508 19.000 0.030 0.000 0.822 106 A HN 0.082 nan 8.150 nan 0.000 0.447 107 R N -0.873 119.658 120.500 0.051 0.000 2.090 107 R HA -0.066 4.304 4.340 0.051 0.000 0.228 107 R C 2.305 178.649 176.300 0.072 0.000 1.110 107 R CA 1.226 57.358 56.100 0.052 0.000 0.973 107 R CB -0.595 29.726 30.300 0.036 0.000 0.869 107 R HN 0.491 nan 8.270 nan 0.000 0.440 108 G N 0.597 109.443 108.800 0.077 0.000 2.446 108 G HA2 -0.332 3.659 3.960 0.051 0.000 0.217 108 G HA3 -0.332 3.659 3.960 0.051 0.000 0.217 108 G C 1.242 176.241 174.900 0.164 0.000 1.168 108 G CA 0.890 46.047 45.100 0.095 0.000 0.771 108 G HN 0.470 nan 8.290 nan 0.000 0.551 109 E N -0.056 120.258 120.200 0.190 0.000 2.077 109 E HA -0.101 4.279 4.350 0.051 0.000 0.193 109 E C 2.665 179.431 176.600 0.275 0.000 0.989 109 E CA 1.050 57.640 56.400 0.318 0.000 0.800 109 E CB -0.066 29.826 29.700 0.319 0.000 0.746 109 E HN 0.265 nan 8.360 nan 0.000 0.452 110 V N 1.004 121.016 119.914 0.164 0.000 2.343 110 V HA -0.268 3.883 4.120 0.051 0.000 0.247 110 V C 2.382 178.538 176.094 0.103 0.000 1.051 110 V CA 1.291 63.657 62.300 0.110 0.000 1.036 110 V CB -0.442 31.419 31.823 0.063 0.000 0.654 110 V HN 0.266 nan 8.190 nan 0.000 0.451 111 L N -1.045 120.247 121.223 0.115 0.000 2.017 111 L HA -0.174 4.196 4.340 0.051 0.000 0.208 111 L C 2.340 179.308 176.870 0.164 0.000 1.073 111 L CA 2.092 57.000 54.840 0.114 0.000 0.745 111 L CB -1.142 40.974 42.059 0.093 0.000 0.894 111 L HN 0.480 nan 8.230 nan 0.000 0.432 112 Y N 0.375 120.714 120.300 0.065 0.000 2.097 112 Y HA -0.294 4.286 4.550 0.050 0.000 0.282 112 Y C 2.407 178.406 175.900 0.165 0.000 1.152 112 Y CA 1.539 59.674 58.100 0.057 0.000 1.136 112 Y CB -0.673 37.835 38.460 0.079 0.000 0.975 112 Y HN 0.116 nan 8.280 nan 0.000 0.498 113 A N 0.872 123.729 122.820 0.062 0.000 1.917 113 A HA -0.215 4.135 4.320 0.051 0.000 0.219 113 A C 2.460 180.082 177.584 0.064 0.000 1.182 113 A CA 2.511 54.570 52.037 0.037 0.000 0.633 113 A CB -1.644 17.386 19.000 0.050 0.000 0.819 113 A HN 0.703 nan 8.150 nan 0.000 0.448 114 A N 0.110 122.969 122.820 0.064 0.000 1.969 114 A HA -0.042 4.308 4.320 0.051 0.000 0.218 114 A C 2.450 180.149 177.584 0.193 0.000 1.169 114 A CA 2.120 54.242 52.037 0.142 0.000 0.635 114 A CB -0.946 18.154 19.000 0.167 0.000 0.810 114 A HN 1.101 nan 8.150 nan 0.000 0.445 115 S N -0.879 114.839 115.700 0.030 0.000 2.419 115 S HA -0.141 4.360 4.470 0.051 0.000 0.233 115 S C 1.608 176.012 174.600 -0.327 0.000 1.016 115 S CA 1.358 59.440 58.200 -0.197 0.000 0.974 115 S CB -0.801 62.218 63.200 -0.302 0.000 0.786 115 S HN 0.392 nan 8.310 nan 0.000 0.492 116 F N 1.464 121.331 119.950 -0.138 0.000 2.259 116 F HA 0.246 4.802 4.527 0.049 0.000 0.298 116 F C 2.133 177.997 175.800 0.105 0.000 1.088 116 F CA 0.628 58.614 58.000 -0.024 0.000 1.358 116 F CB -0.379 38.609 39.000 -0.019 0.000 1.040 116 F HN 0.203 nan 8.300 nan 0.000 0.505 117 I N -0.396 120.256 120.570 0.137 0.000 2.333 117 I HA -0.204 3.996 4.170 0.051 0.000 0.246 117 I C 2.488 178.602 176.117 -0.006 0.000 1.106 117 I CA 1.161 62.525 61.300 0.106 0.000 1.411 117 I CB -0.421 37.551 38.000 -0.047 0.000 1.082 117 I HN 0.142 nan 8.210 nan 0.000 0.420 118 E N 1.120 121.126 120.200 -0.323 0.000 2.051 118 E HA -0.287 4.094 4.350 0.051 0.000 0.192 118 E C 2.199 178.635 176.600 -0.274 0.000 0.991 118 E CA 1.606 57.646 56.400 -0.601 0.000 0.799 118 E CB -0.295 28.611 29.700 -1.322 0.000 0.748 118 E HN 0.594 nan 8.360 nan 0.000 0.449 119 W N 0.417 121.470 121.300 -0.410 0.000 2.333 119 W HA -0.251 4.432 4.660 0.039 0.000 0.316 119 W C 1.512 177.795 176.519 -0.393 0.000 1.215 119 W CA 1.248 58.325 57.345 -0.447 0.000 1.278 119 W CB -0.443 28.640 29.460 -0.630 0.000 1.154 119 W HN 0.126 nan 8.180 nan 0.000 0.486 120 F N 0.943 120.888 119.950 -0.008 0.000 2.456 120 F HA 0.019 4.573 4.527 0.046 0.000 0.298 120 F C 2.672 178.402 175.800 -0.117 0.000 1.104 120 F CA 1.410 59.361 58.000 -0.082 0.000 1.435 120 F CB -1.357 37.697 39.000 0.091 0.000 1.078 120 F HN -0.107 nan 8.300 nan 0.000 0.546 121 A N 0.377 123.224 122.820 0.045 0.000 1.908 121 A HA -0.232 4.119 4.320 0.051 0.000 0.218 121 A C 2.129 179.645 177.584 -0.113 0.000 1.181 121 A CA 2.036 54.073 52.037 -0.000 0.000 0.627 121 A CB -0.705 18.295 19.000 0.000 0.000 0.818 121 A HN 0.444 nan 8.150 nan 0.000 0.445 122 E N -0.536 119.520 120.200 -0.240 0.000 2.107 122 E HA -0.127 4.253 4.350 0.051 0.000 0.191 122 E C 1.914 178.284 176.600 -0.383 0.000 0.982 122 E CA 0.883 57.091 56.400 -0.319 0.000 0.809 122 E CB -0.120 29.329 29.700 -0.420 0.000 0.756 122 E HN 0.538 nan 8.360 nan 0.000 0.459 123 E N 0.872 120.788 120.200 -0.473 0.000 2.150 123 E HA -0.152 4.229 4.350 0.051 0.000 0.193 123 E C 2.139 178.614 176.600 -0.207 0.000 0.985 123 E CA 0.841 57.018 56.400 -0.372 0.000 0.814 123 E CB -0.196 29.361 29.700 -0.238 0.000 0.752 123 E HN 0.240 nan 8.360 nan 0.000 0.466 124 A N 1.871 124.619 122.820 -0.119 0.000 1.958 124 A HA -0.245 4.106 4.320 0.051 0.000 0.221 124 A C 1.971 179.458 177.584 -0.162 0.000 1.178 124 A CA 1.761 53.738 52.037 -0.100 0.000 0.642 124 A CB -0.411 18.548 19.000 -0.067 0.000 0.816 124 A HN 0.147 nan 8.150 nan 0.000 0.453 125 K N -1.198 119.088 120.400 -0.190 0.000 2.487 125 K HA 0.069 4.420 4.320 0.051 0.000 0.192 125 K C 0.787 177.202 176.600 -0.308 0.000 1.027 125 K CA 0.472 56.644 56.287 -0.192 0.000 1.054 125 K CB 0.133 32.547 32.500 -0.144 0.000 0.824 125 K HN 0.372 nan 8.250 nan 0.000 0.510 126 R N 0.703 120.923 120.500 -0.467 0.000 2.662 126 R HA 0.153 4.524 4.340 0.051 0.000 0.396 126 R C -0.623 175.108 176.300 -0.950 0.000 1.096 126 R CA -0.160 55.361 56.100 -0.966 0.000 1.081 126 R CB 1.124 31.041 30.300 -0.638 0.000 1.382 126 R HN -0.138 nan 8.270 nan 0.000 0.580 127 V N 2.970 122.575 119.914 -0.516 0.000 2.302 127 V HA 0.030 4.181 4.120 0.051 0.000 0.244 127 V C -0.408 175.559 176.094 -0.213 0.000 1.160 127 V CA 0.209 62.343 62.300 -0.277 0.000 1.127 127 V CB -0.799 30.950 31.823 -0.123 0.000 1.253 127 V HN 0.150 nan 8.190 nan 0.000 0.496 128 Y N 2.632 122.932 120.300 -0.001 0.000 2.299 128 Y HA 0.636 5.209 4.550 0.039 0.000 0.326 128 Y C 0.988 176.897 175.900 0.014 0.000 1.164 128 Y CA -0.346 57.754 58.100 -0.000 0.000 1.234 128 Y CB 1.137 39.594 38.460 -0.005 0.000 1.219 128 Y HN 0.566 nan 8.280 nan 0.000 0.497 129 G N 1.267 110.182 108.800 0.190 0.000 2.642 129 G HA2 0.507 4.498 3.960 0.051 0.000 0.291 129 G HA3 0.507 4.498 3.960 0.051 0.000 0.291 129 G C -1.063 173.893 174.900 0.092 0.000 1.345 129 G CA -0.825 44.345 45.100 0.117 0.000 1.043 129 G HN 0.533 nan 8.290 nan 0.000 0.528 130 D N -0.716 119.725 120.400 0.068 0.000 2.490 130 D HA 0.499 5.170 4.640 0.051 0.000 0.232 130 D C -0.298 176.027 176.300 0.041 0.000 1.053 130 D CA -0.236 53.791 54.000 0.045 0.000 0.914 130 D CB 1.905 42.729 40.800 0.040 0.000 1.431 130 D HN 0.531 nan 8.370 nan 0.000 0.483 131 T N -1.951 112.618 114.554 0.025 0.000 2.888 131 T HA 0.774 5.155 4.350 0.051 0.000 0.284 131 T C -0.104 174.609 174.700 0.021 0.000 1.017 131 T CA -0.707 61.410 62.100 0.027 0.000 1.022 131 T CB 0.883 69.759 68.868 0.013 0.000 1.013 131 T HN 0.311 nan 8.240 nan 0.000 0.465 132 I N 2.535 123.123 120.570 0.029 0.000 2.582 132 I HA 0.395 4.596 4.170 0.051 0.000 0.292 132 I C -2.576 173.555 176.117 0.025 0.000 1.066 132 I CA -2.885 58.425 61.300 0.016 0.000 1.053 132 I CB 2.599 40.598 38.000 -0.001 0.000 1.241 132 I HN 0.436 nan 8.210 nan 0.000 0.421 133 P HA 0.123 nan 4.420 nan 0.000 0.267 133 P C -0.687 176.632 177.300 0.031 0.000 1.205 133 P CA -0.145 62.969 63.100 0.024 0.000 0.765 133 P CB 0.632 32.341 31.700 0.015 0.000 0.828 134 A N 5.568 128.418 122.820 0.049 0.000 2.328 134 A HA 0.421 4.772 4.320 0.051 0.000 0.284 134 A C -1.215 176.396 177.584 0.045 0.000 1.160 134 A CA -1.048 51.026 52.037 0.061 0.000 0.818 134 A CB -0.290 18.764 19.000 0.089 0.000 1.087 134 A HN 0.420 nan 8.150 nan 0.000 0.504 135 P HA -0.078 nan 4.420 nan 0.000 0.222 135 P C -0.005 177.312 177.300 0.029 0.000 1.147 135 P CA 1.187 64.304 63.100 0.027 0.000 0.790 135 P CB 0.250 31.963 31.700 0.022 0.000 0.780 136 Q N 0.009 119.831 119.800 0.038 0.000 2.274 136 Q HA 0.253 4.623 4.340 0.051 0.000 0.260 136 Q C -0.292 175.729 176.000 0.035 0.000 0.974 136 Q CA -0.611 55.209 55.803 0.029 0.000 0.876 136 Q CB 1.414 30.168 28.738 0.027 0.000 1.297 136 Q HN 0.138 nan 8.270 nan 0.000 0.446 137 N N -0.356 118.355 118.700 0.019 0.000 2.453 137 N HA 0.233 5.003 4.740 0.051 0.000 0.253 137 N C 0.806 176.299 175.510 -0.028 0.000 1.252 137 N CA 1.135 54.195 53.050 0.017 0.000 0.917 137 N CB 0.388 38.877 38.487 0.003 0.000 1.117 137 N HN 0.851 nan 8.380 nan 0.000 0.442 138 G N -0.016 108.743 108.800 -0.070 0.000 2.148 138 G HA2 -0.280 3.711 3.960 0.051 0.000 0.254 138 G HA3 -0.280 3.711 3.960 0.051 0.000 0.254 138 G C -0.257 174.577 174.900 -0.111 0.000 0.981 138 G CA 0.004 44.892 45.100 -0.353 0.000 0.670 138 G HN 0.549 nan 8.290 nan 0.000 0.528 139 Q N -0.835 119.059 119.800 0.156 0.000 2.397 139 Q HA 0.691 5.062 4.340 0.051 0.000 0.275 139 Q C -0.473 175.664 176.000 0.229 0.000 1.090 139 Q CA -1.038 54.885 55.803 0.199 0.000 0.809 139 Q CB 1.842 30.645 28.738 0.109 0.000 1.362 139 Q HN 0.178 nan 8.270 nan 0.000 0.431 140 R N 1.453 122.062 120.500 0.183 0.000 2.686 140 R HA 0.566 4.936 4.340 0.051 0.000 0.286 140 R C -1.367 175.000 176.300 0.111 0.000 0.969 140 R CA -1.028 55.138 56.100 0.110 0.000 0.898 140 R CB 1.341 31.660 30.300 0.033 0.000 1.183 140 R HN 0.378 nan 8.270 nan 0.000 0.456 141 L N 1.640 122.933 121.223 0.118 0.000 2.313 141 L HA 0.518 4.889 4.340 0.051 0.000 0.283 141 L C 0.141 177.096 176.870 0.142 0.000 1.013 141 L CA -0.166 54.785 54.840 0.186 0.000 0.816 141 L CB 1.839 44.015 42.059 0.195 0.000 1.236 141 L HN 0.542 nan 8.230 nan 0.000 0.419 142 T N 2.318 116.971 114.554 0.165 0.000 2.907 142 T HA 0.805 5.186 4.350 0.051 0.000 0.292 142 T C -0.877 173.923 174.700 0.167 0.000 1.043 142 T CA -0.511 61.661 62.100 0.121 0.000 1.003 142 T CB 2.314 71.223 68.868 0.069 0.000 1.084 142 T HN 0.172 nan 8.240 nan 0.000 0.483 143 V N 3.705 123.691 119.914 0.119 0.000 2.577 143 V HA 0.632 4.783 4.120 0.051 0.000 0.303 143 V C -0.353 175.793 176.094 0.086 0.000 1.042 143 V CA -0.868 61.504 62.300 0.119 0.000 0.872 143 V CB 1.277 33.160 31.823 0.100 0.000 0.998 143 V HN 0.845 nan 8.190 nan 0.000 0.423 144 I N 1.951 122.568 120.570 0.078 0.000 3.002 144 I HA 0.807 5.007 4.170 0.051 0.000 0.310 144 I C -0.647 175.506 176.117 0.059 0.000 1.087 144 I CA -1.148 60.188 61.300 0.061 0.000 1.017 144 I CB 2.537 40.563 38.000 0.044 0.000 1.226 144 I HN 0.442 nan 8.210 nan 0.000 0.443 145 R N 2.859 123.388 120.500 0.049 0.000 2.513 145 R HA 0.559 4.930 4.340 0.051 0.000 0.301 145 R C -1.265 175.054 176.300 0.033 0.000 0.968 145 R CA -0.663 55.465 56.100 0.046 0.000 0.872 145 R CB 2.260 32.590 30.300 0.050 0.000 1.177 145 R HN 0.672 nan 8.270 nan 0.000 0.444 146 Q N 2.531 122.352 119.800 0.036 0.000 2.433 146 Q HA 0.453 4.824 4.340 0.051 0.000 0.279 146 Q C -2.487 173.539 176.000 0.044 0.000 1.105 146 Q CA -2.430 53.391 55.803 0.029 0.000 0.815 146 Q CB 2.751 31.504 28.738 0.025 0.000 1.403 146 Q HN 0.322 nan 8.270 nan 0.000 0.435 147 P HA -0.058 nan 4.420 nan 0.000 0.268 147 P C 0.429 177.776 177.300 0.077 0.000 1.204 147 P CA 0.166 63.312 63.100 0.076 0.000 0.768 147 P CB 0.874 32.621 31.700 0.078 0.000 0.842 148 V N 2.207 122.177 119.914 0.094 0.000 2.490 148 V HA -0.047 4.103 4.120 0.051 0.000 0.250 148 V C 1.689 177.826 176.094 0.072 0.000 1.061 148 V CA 2.533 64.878 62.300 0.074 0.000 1.064 148 V CB -1.511 30.354 31.823 0.069 0.000 0.670 148 V HN 1.079 nan 8.190 nan 0.000 0.461 149 G N -0.908 107.947 108.800 0.092 0.000 2.390 149 G HA2 -0.135 3.855 3.960 0.051 0.000 0.202 149 G HA3 -0.135 3.855 3.960 0.051 0.000 0.202 149 G C -0.500 174.449 174.900 0.081 0.000 1.210 149 G CA -0.293 44.855 45.100 0.079 0.000 1.271 149 G HN 0.213 nan 8.290 nan 0.000 0.543 150 V N 2.468 122.416 119.914 0.057 0.000 2.488 150 V HA 0.582 4.732 4.120 0.051 0.000 0.277 150 V C 1.012 177.140 176.094 0.057 0.000 1.046 150 V CA 0.799 63.125 62.300 0.044 0.000 0.986 150 V CB 0.567 32.403 31.823 0.022 0.000 0.989 150 V HN 1.393 nan 8.190 nan 0.000 0.475 151 T N 2.334 116.926 114.554 0.064 0.000 2.916 151 T HA 0.881 5.262 4.350 0.051 0.000 0.292 151 T C -0.543 174.199 174.700 0.070 0.000 1.055 151 T CA -0.514 61.644 62.100 0.097 0.000 1.009 151 T CB 2.167 71.151 68.868 0.193 0.000 1.118 151 T HN 0.995 nan 8.240 nan 0.000 0.497 152 A N 0.740 123.611 122.820 0.085 0.000 2.386 152 A HA 0.928 5.279 4.320 0.051 0.000 0.311 152 A C -0.310 177.334 177.584 0.100 0.000 1.068 152 A CA -0.802 51.277 52.037 0.071 0.000 0.743 152 A CB 1.228 20.262 19.000 0.057 0.000 1.258 152 A HN 1.611 nan 8.150 nan 0.000 0.429 153 A N 1.991 124.864 122.820 0.089 0.000 2.356 153 A HA 0.768 5.119 4.320 0.051 0.000 0.310 153 A C -0.918 176.732 177.584 0.109 0.000 1.075 153 A CA -0.340 51.759 52.037 0.103 0.000 0.746 153 A CB 0.658 19.704 19.000 0.076 0.000 1.221 153 A HN 0.740 nan 8.150 nan 0.000 0.443 154 I N 2.556 123.219 120.570 0.155 0.000 2.418 154 I HA 0.455 4.656 4.170 0.051 0.000 0.287 154 I C 0.160 176.316 176.117 0.064 0.000 1.008 154 I CA -0.264 61.149 61.300 0.189 0.000 1.104 154 I CB 2.361 40.582 38.000 0.369 0.000 1.264 154 I HN 0.760 nan 8.210 nan 0.000 0.438 155 T N 3.942 118.510 114.554 0.025 0.000 2.908 155 T HA 0.696 5.076 4.350 0.051 0.000 0.290 155 T C -2.785 171.889 174.700 -0.044 0.000 1.034 155 T CA -2.045 60.022 62.100 -0.056 0.000 1.010 155 T CB 2.362 71.226 68.868 -0.006 0.000 1.068 155 T HN 0.223 nan 8.240 nan 0.000 0.481 156 P HA 0.301 nan 4.420 nan 0.000 0.287 156 P C 0.753 178.027 177.300 -0.044 0.000 1.296 156 P CA -0.901 62.111 63.100 -0.147 0.000 0.811 156 P CB 1.084 32.590 31.700 -0.323 0.000 1.211 157 W N 1.114 122.447 121.300 0.055 0.000 2.737 157 W HA -0.016 4.676 4.660 0.053 0.000 0.262 157 W C 0.889 177.433 176.519 0.041 0.000 1.282 157 W CA 0.606 57.979 57.345 0.046 0.000 1.386 157 W CB -1.715 27.763 29.460 0.030 0.000 1.099 157 W HN 0.236 nan 8.180 nan 0.000 0.621 158 N N 1.574 120.060 118.700 -0.356 0.000 2.331 158 N HA -0.134 4.637 4.740 0.051 0.000 0.180 158 N C -0.303 175.002 175.510 -0.342 0.000 1.019 158 N CA 0.610 53.514 53.050 -0.243 0.000 0.881 158 N CB -1.136 37.070 38.487 -0.469 0.000 0.972 158 N HN 0.084 nan 8.380 nan 0.000 0.435 159 F N -0.052 119.889 119.950 -0.015 0.000 2.691 159 F HA 0.424 4.983 4.527 0.053 0.000 0.371 159 F C -1.886 173.942 175.800 0.046 0.000 1.159 159 F CA -1.997 56.031 58.000 0.046 0.000 1.174 159 F CB 2.397 41.435 39.000 0.063 0.000 1.419 159 F HN -0.146 nan 8.300 nan 0.000 0.514 160 P HA -0.005 nan 4.420 nan 0.000 0.236 160 P C 1.077 178.452 177.300 0.125 0.000 1.177 160 P CA 0.797 63.976 63.100 0.130 0.000 0.773 160 P CB 0.488 32.259 31.700 0.119 0.000 0.878 161 A N -0.120 122.786 122.820 0.142 0.000 1.944 161 A HA 0.407 4.758 4.320 0.051 0.000 0.207 161 A C 2.198 179.832 177.584 0.083 0.000 1.265 161 A CA 0.941 53.047 52.037 0.114 0.000 0.712 161 A CB -1.141 17.927 19.000 0.113 0.000 0.915 161 A HN 0.110 nan 8.150 nan 0.000 0.470 162 A N -0.977 121.921 122.820 0.131 0.000 2.014 162 A HA 0.041 4.392 4.320 0.051 0.000 0.218 162 A C 1.996 179.497 177.584 -0.138 0.000 1.163 162 A CA 1.574 53.605 52.037 -0.010 0.000 0.652 162 A CB -0.419 18.634 19.000 0.088 0.000 0.808 162 A HN 0.354 nan 8.150 nan 0.000 0.449 163 M N -0.407 119.180 119.600 -0.021 0.000 2.374 163 M HA 0.074 4.585 4.480 0.051 0.000 0.264 163 M C 1.859 178.111 176.300 -0.081 0.000 1.067 163 M CA 0.882 56.135 55.300 -0.079 0.000 1.103 163 M CB -1.056 31.531 32.600 -0.022 0.000 1.402 163 M HN 0.431 nan 8.290 nan 0.000 0.444 164 I N -0.403 120.150 120.570 -0.029 0.000 2.277 164 I HA -0.226 3.974 4.170 0.051 0.000 0.243 164 I C 2.386 178.493 176.117 -0.016 0.000 1.094 164 I CA 1.644 62.947 61.300 0.006 0.000 1.393 164 I CB -0.536 37.506 38.000 0.070 0.000 1.078 164 I HN 0.323 nan 8.210 nan 0.000 0.417 165 T N -1.124 113.396 114.554 -0.058 0.000 2.821 165 T HA -0.166 4.214 4.350 0.051 0.000 0.267 165 T C 1.993 176.616 174.700 -0.128 0.000 1.046 165 T CA 0.889 62.945 62.100 -0.073 0.000 1.139 165 T CB -0.454 68.352 68.868 -0.104 0.000 0.871 165 T HN 0.229 nan 8.240 nan 0.000 0.454 166 R N 1.108 121.380 120.500 -0.379 0.000 2.200 166 R HA 0.016 4.386 4.340 0.051 0.000 0.234 166 R C 2.445 178.616 176.300 -0.216 0.000 1.127 166 R CA 1.373 57.150 56.100 -0.538 0.000 0.989 166 R CB -0.085 29.757 30.300 -0.764 0.000 0.869 166 R HN 0.509 nan 8.270 nan 0.000 0.459 167 K N -1.170 119.147 120.400 -0.138 0.000 2.262 167 K HA 0.174 4.525 4.320 0.051 0.000 0.200 167 K C 1.883 178.351 176.600 -0.220 0.000 1.058 167 K CA 0.645 56.881 56.287 -0.085 0.000 0.974 167 K CB 0.322 32.830 32.500 0.014 0.000 0.910 167 K HN 0.027 nan 8.250 nan 0.000 0.484 168 A N 1.462 124.224 122.820 -0.096 0.000 1.970 168 A HA 0.102 4.452 4.320 0.051 0.000 0.216 168 A C 2.286 179.857 177.584 -0.022 0.000 1.170 168 A CA 1.326 53.333 52.037 -0.051 0.000 0.645 168 A CB -0.408 18.670 19.000 0.131 0.000 0.816 168 A HN 0.257 nan 8.150 nan 0.000 0.447 169 A N 0.750 123.590 122.820 0.034 0.000 1.877 169 A HA -0.033 4.318 4.320 0.051 0.000 0.216 169 A C 0.410 177.926 177.584 -0.113 0.000 1.186 169 A CA 1.741 53.855 52.037 0.129 0.000 0.620 169 A CB -1.350 17.833 19.000 0.304 0.000 0.822 169 A HN 0.499 nan 8.150 nan 0.000 0.443 170 P HA -0.052 nan 4.420 nan 0.000 0.218 170 P C 1.653 178.594 177.300 -0.597 0.000 1.152 170 P CA 1.752 64.309 63.100 -0.906 0.000 0.826 170 P CB -0.138 30.776 31.700 -1.310 0.000 0.790 171 A N 0.346 122.607 122.820 -0.932 0.000 1.873 171 A HA -0.190 4.160 4.320 0.051 0.000 0.218 171 A C 2.262 179.759 177.584 -0.145 0.000 1.193 171 A CA 1.866 53.467 52.037 -0.726 0.000 0.629 171 A CB -1.687 16.894 19.000 -0.699 0.000 0.826 171 A HN 0.091 nan 8.150 nan 0.000 0.447 172 L N -0.551 120.652 121.223 -0.034 0.000 2.093 172 L HA -0.049 4.322 4.340 0.051 0.000 0.208 172 L C 3.001 180.099 176.870 0.380 0.000 1.085 172 L CA 1.767 56.777 54.840 0.283 0.000 0.755 172 L CB -0.920 41.253 42.059 0.189 0.000 0.904 172 L HN 0.402 nan 8.230 nan 0.000 0.435 173 A N -0.556 122.368 122.820 0.173 0.000 1.908 173 A HA -0.196 4.154 4.320 0.051 0.000 0.218 173 A C 2.450 180.058 177.584 0.040 0.000 1.181 173 A CA 1.854 53.961 52.037 0.117 0.000 0.627 173 A CB -0.896 18.182 19.000 0.129 0.000 0.818 173 A HN 0.388 nan 8.150 nan 0.000 0.445 174 A N -2.214 120.629 122.820 0.038 0.000 2.067 174 A HA 0.347 4.697 4.320 0.051 0.000 0.219 174 A C 1.935 179.533 177.584 0.024 0.000 1.158 174 A CA 1.680 53.739 52.037 0.037 0.000 0.661 174 A CB -0.722 18.332 19.000 0.089 0.000 0.801 174 A HN 1.934 nan 8.150 nan 0.000 0.452 175 G N -2.917 105.924 108.800 0.068 0.000 2.175 175 G HA2 -0.175 3.816 3.960 0.051 0.000 0.182 175 G HA3 -0.175 3.816 3.960 0.051 0.000 0.182 175 G C 0.143 175.206 174.900 0.271 0.000 1.003 175 G CA -0.162 44.948 45.100 0.017 0.000 0.666 175 G HN 0.578 nan 8.290 nan 0.000 0.506 176 C N 1.567 121.028 119.300 0.267 0.000 2.500 176 C HA 0.809 5.300 4.460 0.051 0.000 0.367 176 C C 1.351 176.452 174.990 0.186 0.000 1.283 176 C CA 0.510 59.655 59.018 0.212 0.000 2.456 176 C CB 0.823 28.647 27.740 0.140 0.000 2.457 176 C HN 0.825 nan 8.230 nan 0.000 0.632 177 T N -0.100 114.487 114.554 0.056 0.000 2.952 177 T HA 0.719 5.099 4.350 0.051 0.000 0.286 177 T C -0.756 173.902 174.700 -0.069 0.000 1.024 177 T CA -0.649 61.393 62.100 -0.096 0.000 1.029 177 T CB 1.399 70.206 68.868 -0.101 0.000 1.094 177 T HN 0.758 nan 8.240 nan 0.000 0.515 178 M N 1.704 121.235 119.600 -0.114 0.000 2.371 178 M HA 0.542 5.052 4.480 0.051 0.000 0.287 178 M C -2.159 174.096 176.300 -0.075 0.000 1.149 178 M CA -0.814 54.445 55.300 -0.068 0.000 0.929 178 M CB 1.790 34.343 32.600 -0.078 0.000 1.683 178 M HN 0.682 nan 8.290 nan 0.000 0.470 179 I N 4.954 125.502 120.570 -0.036 0.000 2.330 179 I HA 0.430 4.631 4.170 0.051 0.000 0.289 179 I C -0.830 175.285 176.117 -0.002 0.000 1.001 179 I CA -0.960 60.319 61.300 -0.034 0.000 1.193 179 I CB 1.623 39.608 38.000 -0.025 0.000 1.345 179 I HN 0.342 nan 8.210 nan 0.000 0.461 180 V N 6.937 126.849 119.914 -0.003 0.000 2.398 180 V HA 0.407 4.558 4.120 0.051 0.000 0.286 180 V C 0.221 176.338 176.094 0.038 0.000 1.026 180 V CA -0.691 61.626 62.300 0.028 0.000 0.868 180 V CB 1.648 33.492 31.823 0.036 0.000 0.982 180 V HN 0.672 nan 8.190 nan 0.000 0.443 181 R N 6.857 127.392 120.500 0.058 0.000 2.246 181 R HA 0.450 4.821 4.340 0.051 0.000 0.332 181 R C -2.685 173.665 176.300 0.083 0.000 0.974 181 R CA -1.629 54.512 56.100 0.068 0.000 0.837 181 R CB 1.918 32.262 30.300 0.074 0.000 1.145 181 R HN 0.477 nan 8.270 nan 0.000 0.467 182 P HA 0.206 nan 4.420 nan 0.000 0.280 182 P C -0.940 176.426 177.300 0.110 0.000 1.272 182 P CA -0.534 62.623 63.100 0.095 0.000 0.819 182 P CB 1.001 32.761 31.700 0.099 0.000 1.122 183 A N 1.276 124.174 122.820 0.131 0.000 2.498 183 A HA 0.040 4.391 4.320 0.051 0.000 0.239 183 A C 1.206 178.875 177.584 0.141 0.000 1.068 183 A CA 0.086 52.223 52.037 0.166 0.000 0.766 183 A CB -0.657 18.495 19.000 0.254 0.000 1.003 183 A HN 0.519 nan 8.150 nan 0.000 0.497 184 D N 1.447 121.919 120.400 0.121 0.000 2.149 184 D HA -0.175 4.496 4.640 0.051 0.000 0.194 184 D C 1.699 178.037 176.300 0.064 0.000 1.001 184 D CA 1.610 55.658 54.000 0.081 0.000 0.849 184 D CB -0.169 40.668 40.800 0.062 0.000 0.939 184 D HN 0.594 nan 8.370 nan 0.000 0.449 185 L N -0.162 121.100 121.223 0.064 0.000 2.362 185 L HA -0.079 4.292 4.340 0.051 0.000 0.219 185 L C 1.081 177.981 176.870 0.051 0.000 1.134 185 L CA 1.259 56.106 54.840 0.011 0.000 0.807 185 L CB -0.149 41.853 42.059 -0.095 0.000 0.927 185 L HN 0.120 nan 8.230 nan 0.000 0.447 186 T N -5.439 109.182 114.554 0.112 0.000 4.003 186 T HA 0.247 4.627 4.350 0.051 0.000 0.239 186 T C -2.068 172.697 174.700 0.107 0.000 0.992 186 T CA -0.861 61.307 62.100 0.114 0.000 1.317 186 T CB 0.577 69.547 68.868 0.170 0.000 0.940 186 T HN -0.090 nan 8.240 nan 0.000 0.593 187 P HA 0.243 nan 4.420 nan 0.000 0.245 187 P C 1.442 178.799 177.300 0.095 0.000 1.203 187 P CA -0.093 63.064 63.100 0.095 0.000 0.792 187 P CB 0.299 32.052 31.700 0.087 0.000 0.997 188 L N -0.425 120.845 121.223 0.078 0.000 2.109 188 L HA -0.071 4.299 4.340 0.051 0.000 0.207 188 L C 2.482 179.400 176.870 0.080 0.000 1.086 188 L CA 1.624 56.505 54.840 0.069 0.000 0.760 188 L CB -1.698 40.387 42.059 0.044 0.000 0.910 188 L HN -0.039 nan 8.230 nan 0.000 0.437 189 T N 0.212 114.816 114.554 0.084 0.000 2.720 189 T HA -0.213 4.168 4.350 0.051 0.000 0.268 189 T C 2.067 176.839 174.700 0.120 0.000 1.037 189 T CA 1.391 63.546 62.100 0.093 0.000 1.144 189 T CB -0.283 68.639 68.868 0.091 0.000 0.864 189 T HN 0.447 nan 8.240 nan 0.000 0.444 190 A N 1.435 124.331 122.820 0.127 0.000 1.883 190 A HA -0.017 4.334 4.320 0.051 0.000 0.217 190 A C 2.308 180.007 177.584 0.192 0.000 1.186 190 A CA 1.314 53.442 52.037 0.151 0.000 0.624 190 A CB -0.893 18.186 19.000 0.131 0.000 0.822 190 A HN 0.496 nan 8.150 nan 0.000 0.444 191 L N -0.864 120.475 121.223 0.194 0.000 2.141 191 L HA -0.159 4.212 4.340 0.051 0.000 0.209 191 L C 3.041 180.057 176.870 0.244 0.000 1.094 191 L CA 0.825 55.834 54.840 0.280 0.000 0.763 191 L CB -0.599 41.602 42.059 0.237 0.000 0.908 191 L HN 0.447 nan 8.230 nan 0.000 0.437 192 A N 0.541 123.452 122.820 0.151 0.000 1.877 192 A HA -0.160 4.190 4.320 0.051 0.000 0.216 192 A C 2.254 179.963 177.584 0.208 0.000 1.186 192 A CA 1.385 53.497 52.037 0.126 0.000 0.620 192 A CB -0.704 18.348 19.000 0.086 0.000 0.822 192 A HN 0.353 nan 8.150 nan 0.000 0.443 193 L N -0.606 120.767 121.223 0.250 0.000 2.127 193 L HA -0.154 4.217 4.340 0.051 0.000 0.211 193 L C 2.798 179.937 176.870 0.449 0.000 1.089 193 L CA 1.017 56.090 54.840 0.389 0.000 0.757 193 L CB -0.884 41.402 42.059 0.379 0.000 0.899 193 L HN 0.511 nan 8.230 nan 0.000 0.434 194 G N -0.231 108.769 108.800 0.334 0.000 2.418 194 G HA2 -0.203 3.788 3.960 0.051 0.000 0.217 194 G HA3 -0.203 3.788 3.960 0.051 0.000 0.217 194 G C 1.603 176.712 174.900 0.348 0.000 1.158 194 G CA 0.911 46.176 45.100 0.275 0.000 0.771 194 G HN 0.187 nan 8.290 nan 0.000 0.545 195 V N 1.084 121.253 119.914 0.425 0.000 2.287 195 V HA -0.159 3.991 4.120 0.051 0.000 0.248 195 V C 2.906 179.128 176.094 0.212 0.000 1.053 195 V CA 1.587 64.079 62.300 0.320 0.000 1.027 195 V CB -0.446 31.432 31.823 0.091 0.000 0.646 195 V HN 0.351 nan 8.190 nan 0.000 0.447 196 L N -0.206 121.160 121.223 0.239 0.000 2.141 196 L HA -0.094 4.277 4.340 0.051 0.000 0.209 196 L C 2.725 179.677 176.870 0.135 0.000 1.094 196 L CA 1.232 56.231 54.840 0.265 0.000 0.763 196 L CB -0.852 41.435 42.059 0.380 0.000 0.908 196 L HN 0.370 nan 8.230 nan 0.000 0.437 197 A N 0.049 122.790 122.820 -0.131 0.000 1.877 197 A HA -0.230 4.120 4.320 0.051 0.000 0.216 197 A C 2.210 179.561 177.584 -0.389 0.000 1.186 197 A CA 1.606 53.156 52.037 -0.812 0.000 0.620 197 A CB -0.465 17.973 19.000 -0.937 0.000 0.822 197 A HN 0.383 nan 8.150 nan 0.000 0.443 198 E N -0.582 119.513 120.200 -0.174 0.000 2.033 198 E HA -0.274 4.106 4.350 0.051 0.000 0.199 198 E C 2.151 178.735 176.600 -0.026 0.000 1.011 198 E CA 1.786 58.139 56.400 -0.078 0.000 0.815 198 E CB -0.164 29.573 29.700 0.062 0.000 0.755 198 E HN 0.488 nan 8.360 nan 0.000 0.451 199 K N 0.398 120.817 120.400 0.030 0.000 2.113 199 K HA -0.175 4.176 4.320 0.051 0.000 0.208 199 K C 1.766 178.394 176.600 0.047 0.000 1.047 199 K CA 1.363 57.681 56.287 0.052 0.000 0.928 199 K CB -0.266 32.284 32.500 0.084 0.000 0.716 199 K HN 0.143 nan 8.250 nan 0.000 0.446 200 A N -0.774 122.068 122.820 0.035 0.000 2.121 200 A HA 0.093 4.444 4.320 0.051 0.000 0.218 200 A C 1.476 179.084 177.584 0.041 0.000 1.154 200 A CA 1.330 53.408 52.037 0.069 0.000 0.679 200 A CB -0.614 18.442 19.000 0.093 0.000 0.795 200 A HN 0.515 nan 8.150 nan 0.000 0.458 201 G N -1.333 107.464 108.800 -0.006 0.000 2.131 201 G HA2 -0.192 3.799 3.960 0.051 0.000 0.223 201 G HA3 -0.192 3.799 3.960 0.051 0.000 0.223 201 G C 0.065 174.947 174.900 -0.029 0.000 0.990 201 G CA 0.020 45.123 45.100 0.005 0.000 0.671 201 G HN 0.471 nan 8.290 nan 0.000 0.521 202 I N 2.124 122.603 120.570 -0.152 0.000 2.505 202 I HA 0.167 4.367 4.170 0.051 0.000 0.287 202 I C -1.426 174.519 176.117 -0.286 0.000 1.104 202 I CA -1.616 59.499 61.300 -0.308 0.000 1.387 202 I CB 0.599 38.287 38.000 -0.520 0.000 1.404 202 I HN -0.064 nan 8.210 nan 0.000 0.528 203 P HA 0.017 nan 4.420 nan 0.000 0.268 203 P C -0.344 176.823 177.300 -0.223 0.000 1.208 203 P CA -0.325 62.676 63.100 -0.165 0.000 0.777 203 P CB 0.518 32.179 31.700 -0.065 0.000 0.875 204 A N 2.594 125.320 122.820 -0.158 0.000 2.580 204 A HA 0.340 4.691 4.320 0.051 0.000 0.244 204 A C 1.644 179.124 177.584 -0.173 0.000 1.045 204 A CA 0.949 52.887 52.037 -0.165 0.000 0.761 204 A CB -1.564 17.368 19.000 -0.113 0.000 0.962 204 A HN 0.910 nan 8.150 nan 0.000 0.512 205 G N 1.200 109.877 108.800 -0.204 0.000 2.253 205 G HA2 -0.295 3.696 3.960 0.051 0.000 0.251 205 G HA3 -0.295 3.696 3.960 0.051 0.000 0.251 205 G C 1.028 175.791 174.900 -0.229 0.000 0.998 205 G CA 0.699 45.688 45.100 -0.184 0.000 0.621 205 G HN 1.268 nan 8.290 nan 0.000 0.524 206 V N 0.138 119.855 119.914 -0.328 0.000 2.307 206 V HA 0.212 4.362 4.120 0.051 0.000 0.245 206 V C 1.351 177.179 176.094 -0.444 0.000 1.045 206 V CA 2.052 64.058 62.300 -0.490 0.000 1.024 206 V CB -0.228 31.064 31.823 -0.885 0.000 0.651 206 V HN 0.520 nan 8.190 nan 0.000 0.449 207 L N 0.394 121.362 121.223 -0.424 0.000 2.346 207 L HA 0.561 4.932 4.340 0.051 0.000 0.276 207 L C -0.672 176.030 176.870 -0.280 0.000 1.006 207 L CA 0.035 54.672 54.840 -0.337 0.000 0.817 207 L CB 1.665 43.482 42.059 -0.403 0.000 1.272 207 L HN 0.265 nan 8.230 nan 0.000 0.421 208 Q N 5.126 124.802 119.800 -0.206 0.000 2.345 208 Q HA 0.623 4.994 4.340 0.051 0.000 0.275 208 Q C -1.536 174.388 176.000 -0.126 0.000 1.063 208 Q CA -0.591 55.096 55.803 -0.194 0.000 0.819 208 Q CB 3.010 31.648 28.738 -0.168 0.000 1.356 208 Q HN 0.590 nan 8.270 nan 0.000 0.418 209 I N 2.203 122.696 120.570 -0.128 0.000 2.410 209 I HA 0.448 4.649 4.170 0.051 0.000 0.286 209 I C -0.553 175.547 176.117 -0.028 0.000 1.009 209 I CA -1.109 60.165 61.300 -0.043 0.000 1.111 209 I CB 1.684 39.690 38.000 0.010 0.000 1.262 209 I HN 0.314 nan 8.210 nan 0.000 0.443 210 V N 2.147 122.062 119.914 0.001 0.000 2.604 210 V HA 0.815 4.965 4.120 0.051 0.000 0.305 210 V C -0.026 176.092 176.094 0.039 0.000 1.043 210 V CA -0.348 61.959 62.300 0.012 0.000 0.888 210 V CB 1.492 33.314 31.823 -0.002 0.000 0.995 210 V HN 0.780 nan 8.190 nan 0.000 0.429 211 T N 0.918 115.500 114.554 0.048 0.000 2.912 211 T HA 1.008 5.389 4.350 0.051 0.000 0.288 211 T C 0.209 174.937 174.700 0.046 0.000 1.030 211 T CA -0.111 62.023 62.100 0.056 0.000 1.020 211 T CB 1.499 70.407 68.868 0.067 0.000 1.056 211 T HN 2.212 nan 8.240 nan 0.000 0.480 212 G N 0.933 109.762 108.800 0.047 0.000 2.343 212 G HA2 0.291 4.282 3.960 0.051 0.000 0.289 212 G HA3 0.291 4.282 3.960 0.051 0.000 0.289 212 G C -1.634 173.291 174.900 0.042 0.000 1.295 212 G CA -1.264 43.859 45.100 0.039 0.000 0.869 212 G HN 0.797 nan 8.290 nan 0.000 0.522 213 K N 0.588 121.009 120.400 0.034 0.000 2.472 213 K HA 0.383 4.734 4.320 0.051 0.000 0.280 213 K C 1.506 178.129 176.600 0.039 0.000 1.028 213 K CA 0.426 56.733 56.287 0.034 0.000 1.045 213 K CB 1.401 33.916 32.500 0.025 0.000 0.902 213 K HN 0.709 nan 8.250 nan 0.000 0.478 214 A N 4.287 127.136 122.820 0.048 0.000 1.858 214 A HA -0.216 4.134 4.320 0.051 0.000 0.216 214 A C 2.186 179.791 177.584 0.034 0.000 1.190 214 A CA 1.653 53.724 52.037 0.056 0.000 0.617 214 A CB -0.353 18.692 19.000 0.076 0.000 0.827 214 A HN 0.890 nan 8.150 nan 0.000 0.443 215 R N -0.325 120.188 120.500 0.022 0.000 2.073 215 R HA -0.195 4.175 4.340 0.051 0.000 0.234 215 R C 2.028 178.331 176.300 0.005 0.000 1.134 215 R CA 2.006 58.110 56.100 0.007 0.000 0.952 215 R CB -0.274 30.029 30.300 0.005 0.000 0.850 215 R HN 0.561 nan 8.270 nan 0.000 0.433 216 E N 0.391 120.598 120.200 0.010 0.000 2.047 216 E HA -0.137 4.244 4.350 0.051 0.000 0.191 216 E C 1.951 178.557 176.600 0.010 0.000 0.987 216 E CA 1.645 58.050 56.400 0.008 0.000 0.799 216 E CB -0.108 29.598 29.700 0.010 0.000 0.752 216 E HN 0.396 nan 8.360 nan 0.000 0.449 217 I N 0.255 120.835 120.570 0.017 0.000 2.252 217 I HA -0.166 4.035 4.170 0.051 0.000 0.245 217 I C 2.381 178.509 176.117 0.018 0.000 1.102 217 I CA 1.259 62.571 61.300 0.020 0.000 1.385 217 I CB -0.579 37.438 38.000 0.029 0.000 1.064 217 I HN 0.194 nan 8.210 nan 0.000 0.414 218 G N 0.473 109.284 108.800 0.018 0.000 2.422 218 G HA2 -0.167 3.824 3.960 0.051 0.000 0.218 218 G HA3 -0.167 3.824 3.960 0.051 0.000 0.218 218 G C 1.882 176.777 174.900 -0.009 0.000 1.140 218 G CA 0.745 45.849 45.100 0.007 0.000 0.775 218 G HN 0.474 nan 8.290 nan 0.000 0.545 219 A N 0.900 123.714 122.820 -0.009 0.000 1.908 219 A HA -0.056 4.295 4.320 0.051 0.000 0.218 219 A C 2.182 179.762 177.584 -0.006 0.000 1.181 219 A CA 2.270 54.300 52.037 -0.012 0.000 0.627 219 A CB -0.387 18.608 19.000 -0.009 0.000 0.818 219 A HN 0.392 nan 8.150 nan 0.000 0.445 220 E N 0.244 120.443 120.200 -0.001 0.000 2.072 220 E HA -0.087 4.294 4.350 0.051 0.000 0.191 220 E C 1.823 178.424 176.600 0.002 0.000 0.985 220 E CA 1.200 57.600 56.400 0.000 0.000 0.801 220 E CB -0.458 29.244 29.700 0.002 0.000 0.750 220 E HN 0.575 nan 8.360 nan 0.000 0.452 221 L N 0.334 121.560 121.223 0.006 0.000 2.131 221 L HA -0.126 4.245 4.340 0.051 0.000 0.210 221 L C 2.376 179.251 176.870 0.007 0.000 1.092 221 L CA 1.750 56.596 54.840 0.010 0.000 0.759 221 L CB -0.665 41.406 42.059 0.021 0.000 0.903 221 L HN 0.325 nan 8.230 nan 0.000 0.435 222 T N -5.153 109.401 114.554 -0.001 0.000 3.065 222 T HA 0.005 4.385 4.350 0.051 0.000 0.252 222 T C 1.644 176.340 174.700 -0.007 0.000 1.099 222 T CA 0.641 62.737 62.100 -0.006 0.000 1.063 222 T CB 0.064 68.920 68.868 -0.020 0.000 0.948 222 T HN 0.364 nan 8.240 nan 0.000 0.506 223 S N 0.167 115.864 115.700 -0.005 0.000 2.526 223 S HA 0.215 4.716 4.470 0.051 0.000 0.220 223 S C 0.661 175.260 174.600 -0.002 0.000 1.017 223 S CA -0.608 57.589 58.200 -0.005 0.000 0.930 223 S CB -0.433 62.764 63.200 -0.006 0.000 0.856 223 S HN 0.367 nan 8.310 nan 0.000 0.497 224 N N 2.404 121.104 118.700 -0.000 0.000 2.442 224 N HA 0.134 4.905 4.740 0.051 0.000 0.265 224 N C -0.177 175.335 175.510 0.003 0.000 1.138 224 N CA 0.292 53.342 53.050 0.001 0.000 0.956 224 N CB 1.117 39.604 38.487 0.001 0.000 1.067 224 N HN 0.100 nan 8.380 nan 0.000 0.474 225 D N 1.785 122.186 120.400 0.002 0.000 2.221 225 D HA -0.111 4.559 4.640 0.051 0.000 0.204 225 D C 1.164 177.468 176.300 0.007 0.000 0.982 225 D CA 1.486 55.489 54.000 0.004 0.000 0.857 225 D CB 0.335 41.136 40.800 0.003 0.000 0.934 225 D HN 0.568 nan 8.370 nan 0.000 0.475 226 T N -0.367 114.191 114.554 0.006 0.000 2.867 226 T HA -0.035 4.346 4.350 0.051 0.000 0.268 226 T C 0.805 175.513 174.700 0.013 0.000 1.057 226 T CA 0.345 62.450 62.100 0.008 0.000 1.136 226 T CB 0.114 68.984 68.868 0.004 0.000 0.874 226 T HN -0.073 nan 8.240 nan 0.000 0.466 227 V N 2.647 122.568 119.914 0.013 0.000 2.439 227 V HA 0.185 4.336 4.120 0.051 0.000 0.271 227 V C 1.123 177.230 176.094 0.022 0.000 1.040 227 V CA 0.169 62.481 62.300 0.020 0.000 1.002 227 V CB 0.936 32.770 31.823 0.019 0.000 1.000 227 V HN 0.307 nan 8.190 nan 0.000 0.477 228 R N 2.936 123.454 120.500 0.030 0.000 2.308 228 R HA 0.235 4.606 4.340 0.051 0.000 0.202 228 R C 0.488 176.802 176.300 0.023 0.000 0.898 228 R CA 0.026 56.142 56.100 0.026 0.000 1.046 228 R CB 0.592 30.910 30.300 0.030 0.000 1.026 228 R HN 0.632 nan 8.270 nan 0.000 0.512 229 K N 0.781 121.202 120.400 0.035 0.000 2.523 229 K HA 0.284 4.634 4.320 0.051 0.000 0.257 229 K C -1.997 174.631 176.600 0.046 0.000 0.932 229 K CA -0.755 55.545 56.287 0.022 0.000 0.812 229 K CB 1.736 34.239 32.500 0.006 0.000 1.326 229 K HN -0.125 nan 8.250 nan 0.000 0.433 230 L N 2.288 123.532 121.223 0.035 0.000 2.346 230 L HA 0.603 4.973 4.340 0.051 0.000 0.276 230 L C -1.261 175.656 176.870 0.078 0.000 1.006 230 L CA 0.108 54.987 54.840 0.066 0.000 0.817 230 L CB 2.036 44.126 42.059 0.052 0.000 1.272 230 L HN 0.645 nan 8.230 nan 0.000 0.421 231 S N 4.863 120.639 115.700 0.127 0.000 2.519 231 S HA 0.701 5.202 4.470 0.051 0.000 0.309 231 S C -1.280 173.435 174.600 0.191 0.000 1.100 231 S CA -0.444 57.837 58.200 0.136 0.000 1.059 231 S CB 0.404 63.702 63.200 0.163 0.000 1.008 231 S HN 0.518 nan 8.310 nan 0.000 0.478 232 F N 3.599 123.567 119.950 0.030 0.000 2.547 232 F HA 0.666 5.223 4.527 0.050 0.000 0.316 232 F C -0.743 175.071 175.800 0.023 0.000 1.121 232 F CA -0.164 57.851 58.000 0.026 0.000 0.911 232 F CB 2.070 41.083 39.000 0.022 0.000 1.179 232 F HN 0.440 nan 8.300 nan 0.000 0.443 233 T N 4.609 118.628 114.554 -0.893 0.000 2.812 233 T HA 0.812 5.192 4.350 0.051 0.000 0.282 233 T C -0.155 173.801 174.700 -1.240 0.000 0.990 233 T CA -0.179 61.459 62.100 -0.770 0.000 0.960 233 T CB 1.232 69.888 68.868 -0.355 0.000 0.948 233 T HN 1.161 nan 8.240 nan 0.000 0.438 234 G N 1.885 110.167 108.800 -0.862 0.000 2.404 234 G HA2 0.405 4.395 3.960 0.051 0.000 0.253 234 G HA3 0.405 4.395 3.960 0.051 0.000 0.253 234 G C -0.622 174.306 174.900 0.047 0.000 1.253 234 G CA -0.273 44.564 45.100 -0.438 0.000 0.917 234 G HN 0.961 nan 8.290 nan 0.000 0.480 235 S N -0.315 115.530 115.700 0.242 0.000 2.576 235 S HA 0.450 4.951 4.470 0.051 0.000 0.276 235 S C 1.398 176.145 174.600 0.244 0.000 1.339 235 S CA 1.034 59.328 58.200 0.158 0.000 1.039 235 S CB 1.319 64.586 63.200 0.112 0.000 0.902 235 S HN 0.899 nan 8.310 nan 0.000 0.516 236 T N 2.396 117.062 114.554 0.187 0.000 2.720 236 T HA -0.123 4.257 4.350 0.051 0.000 0.268 236 T C 1.475 176.255 174.700 0.134 0.000 1.037 236 T CA 2.051 64.278 62.100 0.212 0.000 1.144 236 T CB -0.566 68.499 68.868 0.328 0.000 0.864 236 T HN 0.764 nan 8.240 nan 0.000 0.444 237 E N 0.712 120.976 120.200 0.107 0.000 2.085 237 E HA -0.083 4.298 4.350 0.051 0.000 0.194 237 E C 2.321 178.922 176.600 0.002 0.000 0.994 237 E CA 0.743 57.175 56.400 0.053 0.000 0.801 237 E CB -0.725 29.006 29.700 0.051 0.000 0.743 237 E HN 0.292 nan 8.360 nan 0.000 0.453 238 V N 0.235 120.145 119.914 -0.007 0.000 2.453 238 V HA -0.103 4.048 4.120 0.051 0.000 0.247 238 V C 2.224 178.105 176.094 -0.355 0.000 1.048 238 V CA 1.739 63.944 62.300 -0.159 0.000 1.049 238 V CB -1.031 30.721 31.823 -0.118 0.000 0.672 238 V HN 0.419 nan 8.190 nan 0.000 0.457 239 G N 0.245 108.902 108.800 -0.238 0.000 2.476 239 G HA2 -0.284 3.707 3.960 0.051 0.000 0.218 239 G HA3 -0.284 3.707 3.960 0.051 0.000 0.218 239 G C 1.736 176.574 174.900 -0.104 0.000 1.164 239 G CA 0.939 45.939 45.100 -0.167 0.000 0.768 239 G HN 0.433 nan 8.290 nan 0.000 0.560 240 R N -0.257 120.216 120.500 -0.047 0.000 2.091 240 R HA 0.016 4.386 4.340 0.051 0.000 0.238 240 R C 2.676 178.938 176.300 -0.064 0.000 1.136 240 R CA 1.149 57.227 56.100 -0.036 0.000 0.959 240 R CB -0.497 29.794 30.300 -0.015 0.000 0.856 240 R HN 0.348 nan 8.270 nan 0.000 0.437 241 L N 0.459 121.628 121.223 -0.090 0.000 2.027 241 L HA -0.183 4.188 4.340 0.051 0.000 0.206 241 L C 2.416 179.218 176.870 -0.113 0.000 1.074 241 L CA 1.181 55.965 54.840 -0.092 0.000 0.745 241 L CB -0.425 41.577 42.059 -0.095 0.000 0.898 241 L HN 0.183 nan 8.230 nan 0.000 0.433 242 L N -0.968 120.146 121.223 -0.182 0.000 2.046 242 L HA -0.272 4.099 4.340 0.051 0.000 0.208 242 L C 2.674 179.484 176.870 -0.100 0.000 1.077 242 L CA 1.425 56.159 54.840 -0.176 0.000 0.747 242 L CB -0.367 41.507 42.059 -0.308 0.000 0.896 242 L HN 0.345 nan 8.230 nan 0.000 0.432 243 M N -0.476 119.074 119.600 -0.084 0.000 2.117 243 M HA -0.219 4.292 4.480 0.051 0.000 0.262 243 M C 2.312 178.589 176.300 -0.038 0.000 1.065 243 M CA 2.037 57.310 55.300 -0.045 0.000 1.114 243 M CB -0.084 32.498 32.600 -0.030 0.000 1.361 243 M HN 0.268 nan 8.290 nan 0.000 0.408 244 A N -0.254 122.541 122.820 -0.042 0.000 1.898 244 A HA -0.207 4.144 4.320 0.051 0.000 0.216 244 A C 1.911 179.477 177.584 -0.031 0.000 1.181 244 A CA 1.671 53.689 52.037 -0.033 0.000 0.620 244 A CB -0.757 18.223 19.000 -0.033 0.000 0.819 244 A HN 0.684 nan 8.150 nan 0.000 0.442 245 Q N -1.047 118.729 119.800 -0.040 0.000 2.181 245 Q HA -0.195 4.176 4.340 0.051 0.000 0.205 245 Q C 2.102 178.086 176.000 -0.027 0.000 0.980 245 Q CA 1.626 57.408 55.803 -0.035 0.000 0.862 245 Q CB -0.443 28.267 28.738 -0.046 0.000 0.905 245 Q HN 0.761 nan 8.270 nan 0.000 0.429 246 C N -0.157 119.127 119.300 -0.027 0.000 2.448 246 C HA 0.012 4.502 4.460 0.051 0.000 0.280 246 C C 2.679 177.660 174.990 -0.014 0.000 1.398 246 C CA 0.325 59.332 59.018 -0.018 0.000 1.774 246 C CB -1.134 26.596 27.740 -0.017 0.000 1.888 246 C HN 0.575 nan 8.230 nan 0.000 0.519 247 A N 1.878 124.688 122.820 -0.016 0.000 1.902 247 A HA -0.096 4.254 4.320 0.051 0.000 0.217 247 A C 0.183 177.761 177.584 -0.010 0.000 1.181 247 A CA 1.640 53.669 52.037 -0.013 0.000 0.623 247 A CB -1.693 17.299 19.000 -0.015 0.000 0.818 247 A HN 0.447 nan 8.150 nan 0.000 0.443 248 P HA -0.062 nan 4.420 nan 0.000 0.222 248 P C 1.030 178.327 177.300 -0.006 0.000 1.147 248 P CA 1.792 64.887 63.100 -0.008 0.000 0.790 248 P CB -0.044 31.651 31.700 -0.008 0.000 0.780 249 T N -4.590 109.961 114.554 -0.005 0.000 3.174 249 T HA 0.197 4.577 4.350 0.051 0.000 0.269 249 T C 0.615 175.314 174.700 -0.002 0.000 1.017 249 T CA -0.472 61.626 62.100 -0.003 0.000 0.899 249 T CB -0.556 68.311 68.868 -0.001 0.000 1.077 249 T HN -0.174 nan 8.240 nan 0.000 0.552 250 I N 0.137 120.704 120.570 -0.004 0.000 6.250 250 I HA -0.206 3.995 4.170 0.051 0.000 0.126 250 I C 0.341 176.455 176.117 -0.004 0.000 1.820 250 I CA 0.414 61.711 61.300 -0.004 0.000 2.062 250 I CB -2.408 35.591 38.000 -0.002 0.000 3.453 250 I HN 0.538 nan 8.210 nan 0.000 0.177 251 K N 1.800 122.197 120.400 -0.005 0.000 2.436 251 K HA 0.134 4.485 4.320 0.051 0.000 0.275 251 K C 0.995 177.589 176.600 -0.009 0.000 0.999 251 K CA -0.496 55.788 56.287 -0.004 0.000 0.980 251 K CB 0.708 33.206 32.500 -0.002 0.000 0.919 251 K HN 0.145 nan 8.250 nan 0.000 0.484 252 R N 2.289 122.781 120.500 -0.013 0.000 2.643 252 R HA 0.223 4.593 4.340 0.051 0.000 0.270 252 R C 0.101 176.382 176.300 -0.032 0.000 1.061 252 R CA 0.144 56.227 56.100 -0.030 0.000 1.107 252 R CB 0.155 30.427 30.300 -0.045 0.000 0.999 252 R HN 0.636 nan 8.270 nan 0.000 0.460 253 I N 0.320 120.866 120.570 -0.041 0.000 2.685 253 I HA 0.126 4.327 4.170 0.051 0.000 0.289 253 I C -1.165 174.936 176.117 -0.027 0.000 1.292 253 I CA -0.138 61.149 61.300 -0.022 0.000 1.050 253 I CB 2.106 40.105 38.000 -0.003 0.000 1.301 253 I HN 0.447 nan 8.210 nan 0.000 0.425 254 S N 7.530 123.220 115.700 -0.016 0.000 2.472 254 S HA 0.751 5.252 4.470 0.051 0.000 0.303 254 S C -0.840 173.806 174.600 0.076 0.000 1.099 254 S CA -0.564 57.639 58.200 0.004 0.000 1.077 254 S CB 1.623 64.805 63.200 -0.030 0.000 1.031 254 S HN 0.414 nan 8.310 nan 0.000 0.487 255 L N 2.448 123.724 121.223 0.088 0.000 2.410 255 L HA 0.571 4.942 4.340 0.051 0.000 0.270 255 L C -0.467 176.465 176.870 0.102 0.000 0.983 255 L CA -0.467 54.464 54.840 0.151 0.000 0.822 255 L CB 2.165 44.322 42.059 0.163 0.000 1.285 255 L HN 0.588 nan 8.230 nan 0.000 0.409 256 E N 3.485 123.730 120.200 0.075 0.000 2.216 256 E HA 0.637 5.017 4.350 0.051 0.000 0.260 256 E C -1.242 175.375 176.600 0.028 0.000 0.880 256 E CA -0.330 56.096 56.400 0.042 0.000 0.765 256 E CB 1.292 31.002 29.700 0.017 0.000 1.174 256 E HN 0.504 nan 8.360 nan 0.000 0.417 257 L N 2.025 123.292 121.223 0.074 0.000 2.867 257 L HA 0.676 5.047 4.340 0.051 0.000 0.235 257 L C 1.029 177.913 176.870 0.023 0.000 2.007 257 L CA -1.128 53.772 54.840 0.101 0.000 2.313 257 L CB 0.008 42.184 42.059 0.195 0.000 2.475 257 L HN 0.549 nan 8.230 nan 0.000 0.585 258 G N -0.875 107.918 108.800 -0.012 0.000 2.544 258 G HA2 0.461 4.451 3.960 0.051 0.000 0.242 258 G HA3 0.461 4.451 3.960 0.051 0.000 0.242 258 G C -0.381 174.188 174.900 -0.551 0.000 1.247 258 G CA 0.310 45.170 45.100 -0.400 0.000 0.840 258 G HN 0.650 nan 8.290 nan 0.000 0.578 259 G N -0.679 107.794 108.800 -0.545 0.000 2.788 259 G HA2 0.466 4.457 3.960 0.051 0.000 0.293 259 G HA3 0.466 4.457 3.960 0.051 0.000 0.293 259 G C -0.712 173.991 174.900 -0.329 0.000 1.305 259 G CA -0.674 44.263 45.100 -0.271 0.000 1.005 259 G HN 0.740 nan 8.290 nan 0.000 0.496 260 N N -0.818 117.928 118.700 0.076 0.000 2.700 260 N HA 0.356 5.127 4.740 0.051 0.000 0.242 260 N C -0.155 175.490 175.510 0.225 0.000 1.541 260 N CA -0.248 52.899 53.050 0.162 0.000 0.764 260 N CB 0.691 39.371 38.487 0.322 0.000 1.319 260 N HN 0.696 nan 8.380 nan 0.000 0.518 261 A N 2.549 125.474 122.820 0.175 0.000 2.522 261 A HA 0.374 4.725 4.320 0.051 0.000 0.256 261 A C -2.202 175.473 177.584 0.152 0.000 1.086 261 A CA -0.572 51.555 52.037 0.151 0.000 0.763 261 A CB -0.219 18.909 19.000 0.213 0.000 1.024 261 A HN 0.448 nan 8.150 nan 0.000 0.502 262 P HA 0.372 nan 4.420 nan 0.000 0.290 262 P C -1.087 176.359 177.300 0.242 0.000 1.276 262 P CA -0.148 63.039 63.100 0.145 0.000 0.808 262 P CB 0.861 32.580 31.700 0.032 0.000 0.966 263 F N 4.353 124.404 119.950 0.169 0.000 2.445 263 F HA 0.528 5.086 4.527 0.052 0.000 0.348 263 F C -0.802 175.083 175.800 0.141 0.000 1.125 263 F CA -0.914 57.206 58.000 0.200 0.000 0.983 263 F CB 0.795 39.852 39.000 0.095 0.000 1.198 263 F HN 0.112 nan 8.300 nan 0.000 0.436 264 I N 7.075 127.674 120.570 0.049 0.000 2.378 264 I HA 0.417 4.617 4.170 0.051 0.000 0.291 264 I C -1.083 175.059 176.117 0.042 0.000 0.992 264 I CA -1.085 60.228 61.300 0.023 0.000 1.154 264 I CB 1.842 39.745 38.000 -0.161 0.000 1.315 264 I HN 0.222 nan 8.210 nan 0.000 0.448 265 V N 6.787 126.714 119.914 0.020 0.000 2.350 265 V HA 0.384 4.534 4.120 0.051 0.000 0.285 265 V C -0.296 175.828 176.094 0.050 0.000 1.014 265 V CA -0.497 61.819 62.300 0.026 0.000 0.831 265 V CB 1.036 32.700 31.823 -0.265 0.000 1.000 265 V HN 0.386 nan 8.190 nan 0.000 0.433 266 F N 1.953 122.061 119.950 0.262 0.000 2.378 266 F HA 0.364 4.921 4.527 0.051 0.000 0.325 266 F C 1.623 177.500 175.800 0.129 0.000 1.097 266 F CA -0.353 57.796 58.000 0.248 0.000 1.079 266 F CB 0.886 40.039 39.000 0.256 0.000 1.240 266 F HN 0.474 nan 8.300 nan 0.000 0.519 267 D N 0.405 120.968 120.400 0.271 0.000 2.265 267 D HA -0.149 4.522 4.640 0.051 0.000 0.208 267 D C 1.125 177.530 176.300 0.175 0.000 0.977 267 D CA 1.323 55.418 54.000 0.158 0.000 0.871 267 D CB -0.255 40.609 40.800 0.107 0.000 0.925 267 D HN 0.527 nan 8.370 nan 0.000 0.485 268 D N -0.390 120.142 120.400 0.220 0.000 2.388 268 D HA 0.192 4.863 4.640 0.051 0.000 0.221 268 D C 0.510 176.930 176.300 0.199 0.000 1.133 268 D CA -0.337 53.766 54.000 0.172 0.000 0.831 268 D CB -0.387 40.493 40.800 0.133 0.000 0.962 268 D HN -0.027 nan 8.370 nan 0.000 0.502 269 A N 0.528 123.500 122.820 0.253 0.000 2.429 269 A HA 0.160 4.511 4.320 0.051 0.000 0.242 269 A C 0.370 178.081 177.584 0.211 0.000 1.088 269 A CA -0.197 52.004 52.037 0.273 0.000 0.784 269 A CB 0.142 19.331 19.000 0.316 0.000 1.038 269 A HN 0.202 nan 8.150 nan 0.000 0.501 270 D N 0.922 121.456 120.400 0.223 0.000 2.338 270 D HA 0.139 4.809 4.640 0.051 0.000 0.255 270 D C 0.685 177.096 176.300 0.185 0.000 1.237 270 D CA -0.241 53.866 54.000 0.179 0.000 0.883 270 D CB 0.753 41.654 40.800 0.167 0.000 1.087 270 D HN 0.314 nan 8.370 nan 0.000 0.485 271 L N 4.333 125.645 121.223 0.148 0.000 2.131 271 L HA -0.048 4.323 4.340 0.051 0.000 0.206 271 L C 1.560 178.509 176.870 0.132 0.000 1.087 271 L CA 1.371 56.307 54.840 0.161 0.000 0.767 271 L CB -0.065 42.088 42.059 0.157 0.000 0.917 271 L HN 0.352 nan 8.230 nan 0.000 0.441 272 D N -0.519 119.933 120.400 0.087 0.000 2.123 272 D HA -0.082 4.589 4.640 0.051 0.000 0.200 272 D C 2.236 178.567 176.300 0.050 0.000 0.976 272 D CA 1.271 55.298 54.000 0.046 0.000 0.831 272 D CB -0.178 40.641 40.800 0.032 0.000 0.974 272 D HN 0.372 nan 8.370 nan 0.000 0.469 273 A N 1.375 124.253 122.820 0.095 0.000 1.873 273 A HA -0.181 4.170 4.320 0.051 0.000 0.218 273 A C 2.343 179.937 177.584 0.018 0.000 1.193 273 A CA 2.695 54.825 52.037 0.155 0.000 0.629 273 A CB -0.936 18.229 19.000 0.275 0.000 0.826 273 A HN 0.249 nan 8.150 nan 0.000 0.447 274 A N -0.954 121.744 122.820 -0.202 0.000 1.940 274 A HA 0.007 4.358 4.320 0.051 0.000 0.219 274 A C 2.245 179.787 177.584 -0.070 0.000 1.176 274 A CA 1.823 53.419 52.037 -0.735 0.000 0.631 274 A CB -0.841 17.928 19.000 -0.385 0.000 0.814 274 A HN 0.415 nan 8.150 nan 0.000 0.446 275 V N 0.416 120.378 119.914 0.079 0.000 2.358 275 V HA -0.207 3.943 4.120 0.051 0.000 0.246 275 V C 2.071 178.127 176.094 -0.063 0.000 1.047 275 V CA 2.279 64.552 62.300 -0.046 0.000 1.035 275 V CB -0.744 30.944 31.823 -0.225 0.000 0.658 275 V HN 0.490 nan 8.190 nan 0.000 0.452 276 D N 0.547 120.932 120.400 -0.024 0.000 2.218 276 D HA -0.096 4.574 4.640 0.051 0.000 0.204 276 D C 2.133 178.456 176.300 0.039 0.000 0.976 276 D CA 1.428 55.431 54.000 0.005 0.000 0.853 276 D CB -0.463 40.358 40.800 0.035 0.000 0.939 276 D HN 0.470 nan 8.370 nan 0.000 0.481 277 G N 0.502 109.349 108.800 0.079 0.000 2.394 277 G HA2 -0.098 3.893 3.960 0.051 0.000 0.215 277 G HA3 -0.098 3.893 3.960 0.051 0.000 0.215 277 G C 1.697 176.630 174.900 0.055 0.000 1.165 277 G CA 0.864 46.106 45.100 0.236 0.000 0.784 277 G HN 0.366 nan 8.290 nan 0.000 0.535 278 A N 0.592 123.279 122.820 -0.221 0.000 1.933 278 A HA 0.026 4.377 4.320 0.051 0.000 0.218 278 A C 2.412 179.810 177.584 -0.310 0.000 1.175 278 A CA 1.843 53.450 52.037 -0.717 0.000 0.628 278 A CB -0.323 18.353 19.000 -0.539 0.000 0.814 278 A HN 0.286 nan 8.150 nan 0.000 0.444 279 M N -0.869 118.674 119.600 -0.095 0.000 2.117 279 M HA -0.063 4.447 4.480 0.051 0.000 0.262 279 M C 2.205 178.545 176.300 0.066 0.000 1.065 279 M CA 1.194 56.544 55.300 0.082 0.000 1.114 279 M CB -1.257 31.365 32.600 0.037 0.000 1.361 279 M HN 0.250 nan 8.290 nan 0.000 0.408 280 V N 0.283 120.193 119.914 -0.007 0.000 2.488 280 V HA -0.163 3.988 4.120 0.051 0.000 0.246 280 V C 2.464 178.527 176.094 -0.052 0.000 1.046 280 V CA 1.937 64.239 62.300 0.002 0.000 1.053 280 V CB -0.285 31.554 31.823 0.027 0.000 0.679 280 V HN 0.612 nan 8.190 nan 0.000 0.458 281 S N -0.655 114.954 115.700 -0.152 0.000 2.446 281 S HA -0.097 4.404 4.470 0.051 0.000 0.225 281 S C 1.883 176.332 174.600 -0.253 0.000 1.016 281 S CA 1.011 59.074 58.200 -0.228 0.000 0.943 281 S CB -0.110 62.799 63.200 -0.486 0.000 0.786 281 S HN 0.461 nan 8.310 nan 0.000 0.508 282 K N 0.593 120.780 120.400 -0.356 0.000 2.098 282 K HA 0.191 4.542 4.320 0.051 0.000 0.203 282 K C 0.906 177.185 176.600 -0.534 0.000 1.051 282 K CA 1.058 57.027 56.287 -0.529 0.000 0.957 282 K CB -0.329 31.683 32.500 -0.812 0.000 0.738 282 K HN 0.498 nan 8.250 nan 0.000 0.447 283 Y N -0.241 120.009 120.300 -0.084 0.000 2.467 283 Y HA 0.344 4.925 4.550 0.051 0.000 0.250 283 Y C 0.833 176.713 175.900 -0.034 0.000 1.155 283 Y CA 0.066 58.135 58.100 -0.051 0.000 1.249 283 Y CB -0.176 38.256 38.460 -0.047 0.000 1.146 283 Y HN -0.071 nan 8.280 nan 0.000 0.524 284 R N 1.237 121.776 120.500 0.065 0.000 2.623 284 R HA 0.104 4.475 4.340 0.051 0.000 0.271 284 R C 0.823 177.138 176.300 0.025 0.000 1.043 284 R CA 0.465 56.596 56.100 0.052 0.000 1.083 284 R CB -0.925 29.408 30.300 0.055 0.000 0.974 284 R HN 0.497 nan 8.270 nan 0.000 0.436 285 N N -0.142 118.565 118.700 0.012 0.000 2.725 285 N HA -0.213 4.558 4.740 0.051 0.000 0.249 285 N C 0.492 176.004 175.510 0.004 0.000 1.103 285 N CA 2.135 55.169 53.050 -0.027 0.000 0.707 285 N CB -1.378 37.048 38.487 -0.102 0.000 1.043 285 N HN 2.210 nan 8.380 nan 0.000 0.553 286 A N -1.936 120.913 122.820 0.048 0.000 2.832 286 A HA 0.075 4.426 4.320 0.051 0.000 0.280 286 A C 2.061 179.658 177.584 0.023 0.000 1.464 286 A CA 1.747 53.832 52.037 0.080 0.000 0.804 286 A CB -1.965 17.077 19.000 0.071 0.000 1.020 286 A HN 2.164 nan 8.150 nan 0.000 0.563 287 G N -2.206 106.563 108.800 -0.051 0.000 2.168 287 G HA2 -0.332 3.658 3.960 0.051 0.000 0.257 287 G HA3 -0.332 3.658 3.960 0.051 0.000 0.257 287 G C 0.343 175.044 174.900 -0.332 0.000 0.997 287 G CA 1.059 46.054 45.100 -0.175 0.000 0.708 287 G HN 1.248 nan 8.290 nan 0.000 0.520 288 Q N 0.104 119.725 119.800 -0.297 0.000 2.222 288 Q HA 0.199 4.570 4.340 0.051 0.000 0.206 288 Q C 1.398 176.976 176.000 -0.703 0.000 0.877 288 Q CA 0.625 56.119 55.803 -0.514 0.000 0.958 288 Q CB 0.555 29.394 28.738 0.168 0.000 1.075 288 Q HN 0.678 nan 8.270 nan 0.000 0.483 289 T N -3.609 110.680 114.554 -0.442 0.000 2.874 289 T HA 0.116 4.496 4.350 0.051 0.000 0.281 289 T C 0.845 175.407 174.700 -0.229 0.000 0.994 289 T CA -0.715 61.334 62.100 -0.086 0.000 1.015 289 T CB 1.658 70.638 68.868 0.188 0.000 1.028 289 T HN 0.162 nan 8.240 nan 0.000 0.523 290 C N 1.862 121.182 119.300 0.033 0.000 2.696 290 C HA 0.259 4.750 4.460 0.051 0.000 0.264 290 C C 2.077 177.102 174.990 0.058 0.000 1.288 290 C CA 0.236 59.313 59.018 0.099 0.000 1.717 290 C CB -1.563 26.273 27.740 0.160 0.000 1.893 290 C HN 0.801 nan 8.230 nan 0.000 0.577 291 V N -1.958 117.994 119.914 0.063 0.000 3.421 291 V HA 0.292 4.442 4.120 0.051 0.000 0.316 291 V C 0.686 176.893 176.094 0.188 0.000 1.347 291 V CA -0.417 61.952 62.300 0.115 0.000 1.183 291 V CB -1.986 29.914 31.823 0.130 0.000 1.092 291 V HN 0.456 nan 8.190 nan 0.000 0.433 292 C N 2.392 121.727 119.300 0.058 0.000 2.652 292 C HA 0.692 5.183 4.460 0.051 0.000 0.412 292 C C 1.425 176.452 174.990 0.061 0.000 1.294 292 C CA 0.052 59.069 59.018 -0.001 0.000 2.127 292 C CB 0.411 28.059 27.740 -0.153 0.000 2.691 292 C HN 0.808 nan 8.230 nan 0.000 0.615 293 A N 2.968 125.789 122.820 0.003 0.000 2.524 293 A HA 0.132 4.483 4.320 0.051 0.000 0.250 293 A C 0.854 178.444 177.584 0.009 0.000 1.078 293 A CA 0.251 52.321 52.037 0.055 0.000 0.761 293 A CB -0.102 18.837 19.000 -0.102 0.000 1.012 293 A HN 0.981 nan 8.150 nan 0.000 0.500 294 N N 1.159 119.909 118.700 0.082 0.000 2.397 294 N HA 0.072 4.842 4.740 0.051 0.000 0.190 294 N C 0.001 175.582 175.510 0.118 0.000 1.099 294 N CA 0.474 53.580 53.050 0.092 0.000 0.876 294 N CB 0.397 38.962 38.487 0.129 0.000 1.143 294 N HN 0.680 nan 8.380 nan 0.000 0.468 295 R N 0.484 121.031 120.500 0.078 0.000 2.473 295 R HA 0.418 4.789 4.340 0.051 0.000 0.303 295 R C -1.110 175.133 176.300 -0.096 0.000 1.002 295 R CA -0.444 55.614 56.100 -0.070 0.000 0.884 295 R CB 1.868 31.917 30.300 -0.418 0.000 1.173 295 R HN 0.086 nan 8.270 nan 0.000 0.464 296 I N 4.055 124.627 120.570 0.003 0.000 2.306 296 I HA 0.234 4.434 4.170 0.051 0.000 0.288 296 I C -0.678 175.461 176.117 0.036 0.000 1.036 296 I CA -0.612 60.733 61.300 0.076 0.000 1.221 296 I CB 0.467 38.502 38.000 0.058 0.000 1.385 296 I HN 0.421 nan 8.210 nan 0.000 0.472 297 Y N 5.576 125.956 120.300 0.133 0.000 2.327 297 Y HA 0.491 5.071 4.550 0.051 0.000 0.336 297 Y C 0.074 176.117 175.900 0.238 0.000 1.035 297 Y CA -0.576 57.627 58.100 0.171 0.000 1.165 297 Y CB 1.305 39.700 38.460 -0.109 0.000 1.181 297 Y HN 0.169 nan 8.280 nan 0.000 0.494 298 V N 3.933 124.130 119.914 0.472 0.000 2.577 298 V HA 0.244 4.395 4.120 0.051 0.000 0.303 298 V C -0.349 175.741 176.094 -0.007 0.000 1.042 298 V CA -1.346 61.051 62.300 0.162 0.000 0.872 298 V CB 1.615 33.354 31.823 -0.141 0.000 0.998 298 V HN 0.688 nan 8.190 nan 0.000 0.423 299 Q N 2.502 122.020 119.800 -0.470 0.000 2.364 299 Q HA 0.152 4.523 4.340 0.051 0.000 0.267 299 Q C 1.427 177.234 176.000 -0.322 0.000 0.999 299 Q CA 0.088 55.303 55.803 -0.980 0.000 0.886 299 Q CB 0.843 29.153 28.738 -0.713 0.000 1.243 299 Q HN 0.650 nan 8.270 nan 0.000 0.415 300 R N 2.718 123.034 120.500 -0.306 0.000 2.119 300 R HA -0.205 4.165 4.340 0.051 0.000 0.246 300 R C 1.742 178.031 176.300 -0.018 0.000 1.146 300 R CA 2.130 58.164 56.100 -0.110 0.000 0.962 300 R CB -0.643 29.587 30.300 -0.117 0.000 0.863 300 R HN 0.905 nan 8.270 nan 0.000 0.442 301 G N -0.662 108.117 108.800 -0.034 0.000 2.448 301 G HA2 -0.186 3.805 3.960 0.051 0.000 0.219 301 G HA3 -0.186 3.805 3.960 0.051 0.000 0.219 301 G C 1.065 175.998 174.900 0.056 0.000 1.127 301 G CA 1.070 46.179 45.100 0.016 0.000 0.766 301 G HN 0.414 nan 8.290 nan 0.000 0.552 302 V N -3.704 116.253 119.914 0.071 0.000 3.346 302 V HA 0.405 4.556 4.120 0.051 0.000 0.309 302 V C 1.618 177.813 176.094 0.168 0.000 1.457 302 V CA -0.305 62.061 62.300 0.110 0.000 1.069 302 V CB -0.737 31.146 31.823 0.100 0.000 0.944 302 V HN 0.221 nan 8.190 nan 0.000 0.449 303 Y N 2.448 122.776 120.300 0.046 0.000 2.049 303 Y HA -0.212 4.368 4.550 0.051 0.000 0.277 303 Y C 2.296 178.276 175.900 0.134 0.000 1.143 303 Y CA 2.651 60.804 58.100 0.087 0.000 1.115 303 Y CB -0.082 38.400 38.460 0.036 0.000 0.975 303 Y HN 0.304 nan 8.280 nan 0.000 0.487 304 D N 0.103 120.719 120.400 0.359 0.000 2.123 304 D HA -0.209 4.462 4.640 0.051 0.000 0.196 304 D C 2.027 178.391 176.300 0.106 0.000 0.992 304 D CA 1.717 55.855 54.000 0.229 0.000 0.833 304 D CB -0.388 40.520 40.800 0.181 0.000 0.954 304 D HN 0.395 nan 8.370 nan 0.000 0.455 305 K N -0.302 120.164 120.400 0.110 0.000 2.097 305 K HA -0.127 4.223 4.320 0.051 0.000 0.205 305 K C 2.097 178.734 176.600 0.062 0.000 1.050 305 K CA 0.514 56.845 56.287 0.073 0.000 0.938 305 K CB -0.199 32.351 32.500 0.083 0.000 0.718 305 K HN 0.034 nan 8.250 nan 0.000 0.442 306 F N 1.154 121.073 119.950 -0.052 0.000 2.113 306 F HA -0.087 4.471 4.527 0.051 0.000 0.297 306 F C 1.990 177.712 175.800 -0.130 0.000 1.103 306 F CA 1.484 59.430 58.000 -0.089 0.000 1.248 306 F CB -0.467 38.471 39.000 -0.103 0.000 0.999 306 F HN 0.074 nan 8.300 nan 0.000 0.475 307 A N -0.027 122.735 122.820 -0.096 0.000 1.908 307 A HA -0.256 4.094 4.320 0.051 0.000 0.218 307 A C 2.168 179.640 177.584 -0.186 0.000 1.181 307 A CA 1.944 53.868 52.037 -0.188 0.000 0.627 307 A CB -1.112 17.798 19.000 -0.150 0.000 0.818 307 A HN 0.567 nan 8.150 nan 0.000 0.445 308 E N -0.301 119.829 120.200 -0.116 0.000 2.049 308 E HA -0.246 4.134 4.350 0.051 0.000 0.198 308 E C 2.053 178.561 176.600 -0.154 0.000 1.007 308 E CA 1.862 58.203 56.400 -0.100 0.000 0.809 308 E CB -0.098 29.571 29.700 -0.051 0.000 0.749 308 E HN 0.630 nan 8.360 nan 0.000 0.450 309 K N -0.055 120.222 120.400 -0.204 0.000 2.097 309 K HA -0.145 4.206 4.320 0.051 0.000 0.205 309 K C 2.145 178.558 176.600 -0.312 0.000 1.050 309 K CA 0.771 56.921 56.287 -0.227 0.000 0.938 309 K CB -0.131 32.240 32.500 -0.215 0.000 0.718 309 K HN 0.084 nan 8.250 nan 0.000 0.442 310 L N 1.077 122.007 121.223 -0.488 0.000 2.017 310 L HA -0.153 4.217 4.340 0.051 0.000 0.208 310 L C 2.208 178.929 176.870 -0.248 0.000 1.073 310 L CA 1.799 56.370 54.840 -0.447 0.000 0.745 310 L CB -0.669 41.029 42.059 -0.602 0.000 0.894 310 L HN 0.145 nan 8.230 nan 0.000 0.432 311 A N -0.483 122.215 122.820 -0.203 0.000 1.917 311 A HA -0.235 4.115 4.320 0.051 0.000 0.219 311 A C 2.465 179.969 177.584 -0.133 0.000 1.182 311 A CA 2.129 54.083 52.037 -0.138 0.000 0.633 311 A CB -1.277 17.662 19.000 -0.102 0.000 0.819 311 A HN 0.586 nan 8.150 nan 0.000 0.448 312 A N -0.549 122.191 122.820 -0.133 0.000 1.908 312 A HA -0.188 4.163 4.320 0.051 0.000 0.218 312 A C 2.129 179.638 177.584 -0.124 0.000 1.181 312 A CA 1.919 53.888 52.037 -0.114 0.000 0.627 312 A CB -0.324 18.615 19.000 -0.101 0.000 0.818 312 A HN 0.431 nan 8.150 nan 0.000 0.445 313 K N -0.490 119.821 120.400 -0.149 0.000 2.076 313 K HA 0.034 4.384 4.320 0.051 0.000 0.204 313 K C 2.037 178.520 176.600 -0.195 0.000 1.051 313 K CA 1.126 57.322 56.287 -0.152 0.000 0.949 313 K CB -0.858 31.551 32.500 -0.151 0.000 0.726 313 K HN 0.347 nan 8.250 nan 0.000 0.443 314 V N 2.248 122.020 119.914 -0.236 0.000 2.252 314 V HA -0.278 3.873 4.120 0.051 0.000 0.249 314 V C 2.562 178.515 176.094 -0.235 0.000 1.056 314 V CA 1.987 64.089 62.300 -0.330 0.000 1.022 314 V CB -0.507 31.139 31.823 -0.296 0.000 0.641 314 V HN 0.370 nan 8.190 nan 0.000 0.445 315 K N -0.104 120.197 120.400 -0.166 0.000 2.160 315 K HA -0.231 4.120 4.320 0.051 0.000 0.206 315 K C 1.805 178.335 176.600 -0.116 0.000 1.047 315 K CA 1.609 57.820 56.287 -0.126 0.000 0.930 315 K CB -0.059 32.381 32.500 -0.100 0.000 0.720 315 K HN 0.429 nan 8.250 nan 0.000 0.450 316 E N 0.505 120.633 120.200 -0.121 0.000 2.502 316 E HA 0.001 4.382 4.350 0.051 0.000 0.194 316 E C -0.027 176.510 176.600 -0.104 0.000 1.062 316 E CA 0.208 56.548 56.400 -0.100 0.000 0.867 316 E CB 0.045 29.692 29.700 -0.088 0.000 0.888 316 E HN 0.369 nan 8.360 nan 0.000 0.510 317 L N 2.069 123.210 121.223 -0.136 0.000 2.456 317 L HA 0.083 4.454 4.340 0.051 0.000 0.277 317 L C 0.777 177.594 176.870 -0.088 0.000 1.124 317 L CA -0.034 54.728 54.840 -0.129 0.000 0.880 317 L CB 0.180 42.118 42.059 -0.202 0.000 1.192 317 L HN -0.242 nan 8.230 nan 0.000 0.463 318 K N 3.426 123.789 120.400 -0.062 0.000 2.338 318 K HA 0.274 4.624 4.320 0.051 0.000 0.290 318 K C -0.734 175.851 176.600 -0.025 0.000 1.069 318 K CA -0.442 55.816 56.287 -0.048 0.000 0.941 318 K CB 0.665 33.141 32.500 -0.041 0.000 1.023 318 K HN 0.327 nan 8.250 nan 0.000 0.477 319 V N 3.696 123.593 119.914 -0.028 0.000 2.509 319 V HA 0.704 4.855 4.120 0.051 0.000 0.284 319 V C 0.775 176.840 176.094 -0.049 0.000 1.047 319 V CA 0.054 62.367 62.300 0.022 0.000 0.952 319 V CB 1.082 32.928 31.823 0.040 0.000 0.988 319 V HN 1.061 nan 8.190 nan 0.000 0.469 320 G N 3.234 112.057 108.800 0.038 0.000 2.321 320 G HA2 0.116 4.107 3.960 0.051 0.000 0.296 320 G HA3 0.116 4.107 3.960 0.051 0.000 0.296 320 G C -1.139 173.896 174.900 0.225 0.000 1.287 320 G CA -0.852 44.182 45.100 -0.111 0.000 0.846 320 G HN 0.585 nan 8.290 nan 0.000 0.508 321 N N 0.432 119.206 118.700 0.124 0.000 2.454 321 N HA 0.142 4.913 4.740 0.051 0.000 0.260 321 N C 1.666 177.257 175.510 0.134 0.000 1.218 321 N CA 0.943 54.125 53.050 0.220 0.000 0.904 321 N CB 1.319 39.874 38.487 0.114 0.000 1.065 321 N HN 0.825 nan 8.380 nan 0.000 0.462 322 G N 1.723 110.598 108.800 0.124 0.000 2.470 322 G HA2 -0.235 3.756 3.960 0.051 0.000 0.220 322 G HA3 -0.235 3.756 3.960 0.051 0.000 0.220 322 G C 1.306 176.236 174.900 0.049 0.000 1.121 322 G CA 1.336 46.482 45.100 0.076 0.000 0.766 322 G HN 0.739 nan 8.290 nan 0.000 0.553 323 T N -1.588 112.992 114.554 0.045 0.000 3.148 323 T HA 0.189 4.570 4.350 0.051 0.000 0.253 323 T C 0.597 175.309 174.700 0.020 0.000 1.134 323 T CA -0.022 62.095 62.100 0.029 0.000 1.051 323 T CB 0.247 69.130 68.868 0.026 0.000 0.959 323 T HN 0.107 nan 8.240 nan 0.000 0.525 324 E N 3.186 123.399 120.200 0.022 0.000 2.194 324 E HA 0.276 4.656 4.350 0.051 0.000 0.284 324 E C -2.547 174.055 176.600 0.003 0.000 1.035 324 E CA -2.510 53.895 56.400 0.007 0.000 0.836 324 E CB 1.079 30.778 29.700 -0.001 0.000 1.070 324 E HN 0.264 nan 8.360 nan 0.000 0.401 325 P HA -0.056 nan 4.420 nan 0.000 0.261 325 P C 0.799 178.094 177.300 -0.008 0.000 1.173 325 P CA 0.929 64.027 63.100 -0.004 0.000 0.760 325 P CB 0.406 32.102 31.700 -0.007 0.000 0.783 326 G N 1.412 110.209 108.800 -0.005 0.000 2.234 326 G HA2 -0.255 3.736 3.960 0.051 0.000 0.260 326 G HA3 -0.255 3.736 3.960 0.051 0.000 0.260 326 G C 0.217 175.112 174.900 -0.008 0.000 0.987 326 G CA -0.048 45.046 45.100 -0.010 0.000 0.625 326 G HN 0.565 nan 8.290 nan 0.000 0.532 327 V N 1.835 121.749 119.914 0.000 0.000 2.529 327 V HA 0.316 4.466 4.120 0.051 0.000 0.292 327 V C 1.771 177.877 176.094 0.020 0.000 1.028 327 V CA 0.741 63.048 62.300 0.011 0.000 1.074 327 V CB 1.445 33.287 31.823 0.032 0.000 0.958 327 V HN 1.017 nan 8.190 nan 0.000 0.481 328 V N 3.742 123.666 119.914 0.017 0.000 3.605 328 V HA 0.451 4.602 4.120 0.051 0.000 0.284 328 V C 0.436 176.554 176.094 0.039 0.000 1.386 328 V CA 0.284 62.596 62.300 0.020 0.000 1.053 328 V CB 0.456 32.279 31.823 0.001 0.000 0.857 328 V HN 0.548 nan 8.190 nan 0.000 0.436 329 I N 2.126 122.730 120.570 0.058 0.000 2.439 329 I HA 0.705 4.906 4.170 0.051 0.000 0.285 329 I C 0.742 176.952 176.117 0.155 0.000 1.021 329 I CA 0.049 61.405 61.300 0.094 0.000 1.091 329 I CB 1.013 39.066 38.000 0.089 0.000 1.242 329 I HN 0.216 nan 8.210 nan 0.000 0.439 330 G N 7.660 116.537 108.800 0.128 0.000 2.525 330 G HA2 0.597 4.587 3.960 0.051 0.000 0.287 330 G HA3 0.597 4.587 3.960 0.051 0.000 0.287 330 G C -2.643 172.255 174.900 -0.004 0.000 1.350 330 G CA -0.945 44.237 45.100 0.136 0.000 1.039 330 G HN 0.345 nan 8.290 nan 0.000 0.513 331 P HA 0.105 nan 4.420 nan 0.000 0.272 331 P C 0.015 177.128 177.300 -0.311 0.000 1.240 331 P CA -0.004 62.623 63.100 -0.789 0.000 0.791 331 P CB 0.729 31.817 31.700 -1.020 0.000 0.978 332 M N 1.157 120.616 119.600 -0.235 0.000 2.163 332 M HA 0.141 4.651 4.480 0.051 0.000 0.305 332 M C 1.709 177.872 176.300 -0.228 0.000 1.166 332 M CA -0.183 55.023 55.300 -0.155 0.000 1.132 332 M CB 0.342 32.877 32.600 -0.108 0.000 1.413 332 M HN 0.263 nan 8.290 nan 0.000 0.478 333 I N -0.174 120.227 120.570 -0.281 0.000 2.852 333 I HA -0.050 4.150 4.170 0.051 0.000 0.264 333 I C 0.361 176.254 176.117 -0.373 0.000 1.179 333 I CA 0.983 62.029 61.300 -0.422 0.000 1.480 333 I CB 0.277 37.745 38.000 -0.886 0.000 1.111 333 I HN 0.686 nan 8.210 nan 0.000 0.441 334 E N -2.137 117.881 120.200 -0.302 0.000 2.416 334 E HA 0.381 4.761 4.350 0.051 0.000 0.280 334 E C 0.352 176.857 176.600 -0.158 0.000 1.055 334 E CA 0.085 56.349 56.400 -0.227 0.000 0.825 334 E CB 0.577 30.123 29.700 -0.257 0.000 1.312 334 E HN -0.174 nan 8.360 nan 0.000 0.452 335 E N 1.530 121.663 120.200 -0.112 0.000 2.072 335 E HA -0.184 4.197 4.350 0.051 0.000 0.191 335 E C 1.800 178.354 176.600 -0.077 0.000 0.985 335 E CA 1.854 58.208 56.400 -0.076 0.000 0.801 335 E CB -0.513 29.160 29.700 -0.046 0.000 0.750 335 E HN 0.563 nan 8.360 nan 0.000 0.452 336 K N -0.226 120.127 120.400 -0.078 0.000 2.097 336 K HA -0.219 4.132 4.320 0.051 0.000 0.214 336 K C 2.442 178.992 176.600 -0.083 0.000 1.052 336 K CA 1.729 57.975 56.287 -0.068 0.000 0.932 336 K CB -0.427 32.035 32.500 -0.064 0.000 0.716 336 K HN 0.395 nan 8.250 nan 0.000 0.455 337 A N 0.694 123.452 122.820 -0.102 0.000 1.877 337 A HA -0.163 4.187 4.320 0.051 0.000 0.216 337 A C 2.102 179.578 177.584 -0.180 0.000 1.186 337 A CA 1.757 53.731 52.037 -0.105 0.000 0.620 337 A CB -0.576 18.375 19.000 -0.083 0.000 0.822 337 A HN 0.342 nan 8.150 nan 0.000 0.443 338 I N -0.023 120.430 120.570 -0.195 0.000 2.264 338 I HA -0.248 3.953 4.170 0.051 0.000 0.248 338 I C 2.590 178.574 176.117 -0.222 0.000 1.111 338 I CA 1.811 62.936 61.300 -0.291 0.000 1.382 338 I CB -0.519 37.410 38.000 -0.119 0.000 1.060 338 I HN 0.292 nan 8.210 nan 0.000 0.418 339 T N 0.316 114.801 114.554 -0.115 0.000 2.684 339 T HA -0.265 4.116 4.350 0.051 0.000 0.267 339 T C 1.935 176.587 174.700 -0.081 0.000 1.036 339 T CA 1.563 63.626 62.100 -0.062 0.000 1.148 339 T CB -0.239 68.609 68.868 -0.034 0.000 0.863 339 T HN 0.333 nan 8.240 nan 0.000 0.436 340 K N 0.830 121.156 120.400 -0.123 0.000 2.025 340 K HA -0.076 4.274 4.320 0.051 0.000 0.207 340 K C 2.297 178.729 176.600 -0.280 0.000 1.049 340 K CA 1.051 57.238 56.287 -0.166 0.000 0.933 340 K CB -0.372 32.014 32.500 -0.189 0.000 0.714 340 K HN 0.153 nan 8.250 nan 0.000 0.438 341 V N 2.080 121.797 119.914 -0.328 0.000 2.324 341 V HA -0.284 3.867 4.120 0.051 0.000 0.250 341 V C 2.243 178.248 176.094 -0.149 0.000 1.060 341 V CA 1.970 64.064 62.300 -0.343 0.000 1.042 341 V CB -0.422 31.028 31.823 -0.622 0.000 0.650 341 V HN 0.377 nan 8.190 nan 0.000 0.450 342 K N 0.076 120.408 120.400 -0.114 0.000 2.057 342 K HA -0.106 4.244 4.320 0.051 0.000 0.207 342 K C 2.322 178.980 176.600 0.097 0.000 1.049 342 K CA 1.402 57.733 56.287 0.074 0.000 0.931 342 K CB -0.439 32.124 32.500 0.104 0.000 0.714 342 K HN 0.476 nan 8.250 nan 0.000 0.440 343 A N 1.149 124.017 122.820 0.079 0.000 1.978 343 A HA -0.208 4.143 4.320 0.051 0.000 0.220 343 A C 1.751 179.466 177.584 0.219 0.000 1.170 343 A CA 1.387 53.503 52.037 0.132 0.000 0.636 343 A CB -0.743 18.337 19.000 0.133 0.000 0.810 343 A HN 0.376 nan 8.150 nan 0.000 0.448 344 H N -1.078 118.014 119.070 0.037 0.000 2.363 344 H HA 0.023 4.609 4.556 0.051 0.000 0.301 344 H C 2.031 177.387 175.328 0.046 0.000 1.074 344 H CA 1.207 57.282 56.048 0.044 0.000 1.354 344 H CB -0.023 29.767 29.762 0.046 0.000 1.397 344 H HN 0.453 nan 8.280 nan 0.000 0.516 345 I N 1.085 121.771 120.570 0.194 0.000 2.286 345 I HA -0.237 3.964 4.170 0.051 0.000 0.248 345 I C 2.256 178.430 176.117 0.094 0.000 1.115 345 I CA 1.066 62.447 61.300 0.135 0.000 1.392 345 I CB -0.062 38.035 38.000 0.161 0.000 1.065 345 I HN 0.267 nan 8.210 nan 0.000 0.418 346 E N 0.481 120.739 120.200 0.096 0.000 2.046 346 E HA -0.240 4.141 4.350 0.051 0.000 0.190 346 E C 1.755 178.384 176.600 0.048 0.000 0.982 346 E CA 1.246 57.687 56.400 0.068 0.000 0.800 346 E CB -0.589 29.151 29.700 0.068 0.000 0.756 346 E HN 0.547 nan 8.360 nan 0.000 0.449 347 D N 1.071 121.500 120.400 0.049 0.000 2.104 347 D HA -0.160 4.511 4.640 0.051 0.000 0.194 347 D C 1.857 178.159 176.300 0.004 0.000 0.994 347 D CA 1.578 55.592 54.000 0.023 0.000 0.830 347 D CB 0.164 40.971 40.800 0.012 0.000 0.959 347 D HN 0.048 nan 8.370 nan 0.000 0.452 348 A N 0.697 123.517 122.820 0.000 0.000 1.858 348 A HA -0.123 4.228 4.320 0.051 0.000 0.216 348 A C 2.709 180.285 177.584 -0.013 0.000 1.190 348 A CA 1.977 54.000 52.037 -0.025 0.000 0.617 348 A CB -0.936 18.047 19.000 -0.027 0.000 0.827 348 A HN 0.241 nan 8.150 nan 0.000 0.443 349 V N 1.014 120.933 119.914 0.008 0.000 2.407 349 V HA -0.229 3.922 4.120 0.051 0.000 0.248 349 V C 2.934 179.032 176.094 0.007 0.000 1.055 349 V CA 2.296 64.601 62.300 0.010 0.000 1.049 349 V CB -1.092 30.744 31.823 0.021 0.000 0.662 349 V HN 0.819 nan 8.190 nan 0.000 0.455 350 S N 0.427 116.133 115.700 0.011 0.000 2.419 350 S HA -0.181 4.320 4.470 0.051 0.000 0.233 350 S C 1.642 176.245 174.600 0.004 0.000 1.016 350 S CA 1.218 59.424 58.200 0.010 0.000 0.974 350 S CB -0.398 62.810 63.200 0.015 0.000 0.786 350 S HN 0.682 nan 8.310 nan 0.000 0.492 351 K N 0.536 120.934 120.400 -0.003 0.000 2.410 351 K HA 0.386 4.736 4.320 0.051 0.000 0.200 351 K C 1.088 177.680 176.600 -0.013 0.000 1.023 351 K CA 0.329 56.612 56.287 -0.007 0.000 1.149 351 K CB 0.315 32.809 32.500 -0.010 0.000 0.859 351 K HN 0.523 nan 8.250 nan 0.000 0.514 352 G N 0.691 109.484 108.800 -0.012 0.000 2.211 352 G HA2 -0.235 3.756 3.960 0.051 0.000 0.201 352 G HA3 -0.235 3.756 3.960 0.051 0.000 0.201 352 G C 0.259 175.149 174.900 -0.017 0.000 0.997 352 G CA -0.246 44.846 45.100 -0.013 0.000 0.652 352 G HN 0.413 nan 8.290 nan 0.000 0.500 353 A N 0.667 123.471 122.820 -0.025 0.000 2.498 353 A HA 0.546 4.897 4.320 0.051 0.000 0.239 353 A C 0.463 178.045 177.584 -0.003 0.000 1.068 353 A CA 0.536 52.557 52.037 -0.026 0.000 0.766 353 A CB 0.368 19.340 19.000 -0.046 0.000 1.003 353 A HN 0.204 nan 8.150 nan 0.000 0.497 354 K N 1.305 121.710 120.400 0.008 0.000 2.159 354 K HA 0.374 4.725 4.320 0.051 0.000 0.266 354 K C -1.006 175.608 176.600 0.024 0.000 0.975 354 K CA -0.698 55.600 56.287 0.018 0.000 0.865 354 K CB 1.664 34.178 32.500 0.023 0.000 1.087 354 K HN 0.517 nan 8.250 nan 0.000 0.446 355 L N 5.177 126.414 121.223 0.023 0.000 2.358 355 L HA 0.219 4.589 4.340 0.051 0.000 0.274 355 L C 0.913 177.794 176.870 0.019 0.000 1.136 355 L CA 0.046 54.903 54.840 0.028 0.000 0.970 355 L CB -0.470 41.609 42.059 0.032 0.000 1.314 355 L HN 0.682 nan 8.230 nan 0.000 0.427 356 I N 0.392 120.973 120.570 0.019 0.000 3.001 356 I HA 0.140 4.340 4.170 0.051 0.000 0.268 356 I C 0.693 176.807 176.117 -0.006 0.000 1.267 356 I CA 0.580 61.885 61.300 0.008 0.000 1.472 356 I CB -0.320 37.687 38.000 0.011 0.000 1.089 356 I HN 0.611 nan 8.210 nan 0.000 0.468 357 T N -0.640 113.912 114.554 -0.004 0.000 2.886 357 T HA 0.520 4.901 4.350 0.051 0.000 0.330 357 T C 0.244 174.934 174.700 -0.017 0.000 1.488 357 T CA 0.078 62.166 62.100 -0.021 0.000 1.054 357 T CB 0.824 69.670 68.868 -0.038 0.000 1.348 357 T HN 0.812 nan 8.240 nan 0.000 0.489 358 G N 2.221 110.995 108.800 -0.045 0.000 2.602 358 G HA2 0.206 4.197 3.960 0.051 0.000 0.317 358 G HA3 0.206 4.197 3.960 0.051 0.000 0.317 358 G C 1.076 175.934 174.900 -0.069 0.000 1.327 358 G CA 1.343 46.401 45.100 -0.070 0.000 0.971 358 G HN 2.611 nan 8.290 nan 0.000 0.540 359 G N -1.661 107.074 108.800 -0.108 0.000 2.203 359 G HA2 0.236 4.227 3.960 0.051 0.000 0.231 359 G HA3 0.236 4.227 3.960 0.051 0.000 0.231 359 G C -0.037 174.690 174.900 -0.288 0.000 1.058 359 G CA 1.445 46.518 45.100 -0.045 0.000 0.781 359 G HN 1.864 nan 8.290 nan 0.000 0.496 360 K N -0.697 119.250 120.400 -0.754 0.000 2.532 360 K HA 0.633 4.984 4.320 0.051 0.000 0.265 360 K C -0.545 175.547 176.600 -0.846 0.000 0.948 360 K CA -1.210 54.699 56.287 -0.630 0.000 0.842 360 K CB 1.774 34.118 32.500 -0.260 0.000 1.392 360 K HN 0.015 nan 8.250 nan 0.000 0.436 361 E N 1.341 121.307 120.200 -0.391 0.000 2.502 361 E HA -0.039 4.342 4.350 0.051 0.000 0.261 361 E C -0.033 176.505 176.600 -0.103 0.000 0.974 361 E CA 0.364 56.699 56.400 -0.108 0.000 0.936 361 E CB 0.279 30.017 29.700 0.063 0.000 0.926 361 E HN 0.461 nan 8.360 nan 0.000 0.459 362 L N 2.190 123.405 121.223 -0.013 0.000 2.857 362 L HA 0.350 4.721 4.340 0.051 0.000 0.249 362 L C 0.666 177.568 176.870 0.054 0.000 1.172 362 L CA -0.039 54.802 54.840 0.001 0.000 0.980 362 L CB -0.209 41.854 42.059 0.006 0.000 1.299 362 L HN 0.745 nan 8.230 nan 0.000 0.535 363 G N -0.637 108.219 108.800 0.092 0.000 2.692 363 G HA2 0.240 4.230 3.960 0.051 0.000 0.686 363 G HA3 0.240 4.230 3.960 0.051 0.000 0.686 363 G C 0.303 175.317 174.900 0.190 0.000 1.243 363 G CA -0.520 44.644 45.100 0.106 0.000 0.782 363 G HN 0.616 nan 8.290 nan 0.000 0.625 364 G N -0.477 108.408 108.800 0.142 0.000 2.611 364 G HA2 -0.130 3.861 3.960 0.051 0.000 0.301 364 G HA3 -0.130 3.861 3.960 0.051 0.000 0.301 364 G C 1.059 176.013 174.900 0.090 0.000 1.233 364 G CA 0.934 46.115 45.100 0.135 0.000 0.993 364 G HN 1.721 nan 8.290 nan 0.000 0.553 365 L N 0.366 121.586 121.223 -0.005 0.000 2.700 365 L HA 0.417 4.788 4.340 0.051 0.000 0.234 365 L C 0.304 177.081 176.870 -0.154 0.000 1.156 365 L CA -0.398 54.376 54.840 -0.110 0.000 0.946 365 L CB -0.016 41.915 42.059 -0.214 0.000 1.216 365 L HN 0.238 nan 8.230 nan 0.000 0.493 366 F N -0.107 119.885 119.950 0.071 0.000 2.399 366 F HA 0.318 4.876 4.527 0.051 0.000 0.342 366 F C -0.061 175.833 175.800 0.156 0.000 1.106 366 F CA -0.018 58.034 58.000 0.087 0.000 1.196 366 F CB 0.731 39.752 39.000 0.035 0.000 1.163 366 F HN -0.217 nan 8.300 nan 0.000 0.547 367 F N 2.050 122.099 119.950 0.164 0.000 2.604 367 F HA 0.257 4.814 4.527 0.051 0.000 0.316 367 F C -0.634 175.220 175.800 0.090 0.000 1.136 367 F CA -0.830 57.226 58.000 0.094 0.000 0.989 367 F CB 1.306 40.338 39.000 0.052 0.000 1.258 367 F HN 0.477 nan 8.300 nan 0.000 0.451 368 E N 6.887 126.880 120.200 -0.345 0.000 2.259 368 E HA 0.304 4.684 4.350 0.051 0.000 0.281 368 E C -2.390 174.214 176.600 0.007 0.000 1.037 368 E CA -2.050 54.264 56.400 -0.143 0.000 0.854 368 E CB 0.956 30.520 29.700 -0.226 0.000 1.051 368 E HN 0.212 nan 8.360 nan 0.000 0.409 369 P HA -0.040 nan 4.420 nan 0.000 0.260 369 P C -0.587 176.754 177.300 0.068 0.000 1.172 369 P CA 0.410 63.567 63.100 0.096 0.000 0.760 369 P CB 0.701 32.292 31.700 -0.181 0.000 0.773 370 G N 2.527 111.445 108.800 0.197 0.000 2.630 370 G HA2 0.811 4.802 3.960 0.051 0.000 0.296 370 G HA3 0.811 4.802 3.960 0.051 0.000 0.296 370 G C -1.393 173.608 174.900 0.168 0.000 1.285 370 G CA -0.704 44.478 45.100 0.138 0.000 0.958 370 G HN 0.383 nan 8.290 nan 0.000 0.479 371 I N -0.119 120.509 120.570 0.097 0.000 2.656 371 I HA 0.364 4.564 4.170 0.051 0.000 0.292 371 I C -0.920 175.230 176.117 0.055 0.000 1.144 371 I CA -0.543 60.805 61.300 0.079 0.000 1.038 371 I CB 2.506 40.530 38.000 0.040 0.000 1.244 371 I HN 0.106 nan 8.210 nan 0.000 0.420 372 L N 4.949 126.200 121.223 0.048 0.000 2.322 372 L HA 0.606 4.977 4.340 0.051 0.000 0.281 372 L C 0.200 177.093 176.870 0.038 0.000 1.014 372 L CA -0.476 54.382 54.840 0.031 0.000 0.815 372 L CB 2.136 44.199 42.059 0.006 0.000 1.247 372 L HN 0.656 nan 8.230 nan 0.000 0.421 373 T N -1.838 112.756 114.554 0.067 0.000 2.948 373 T HA 0.602 4.983 4.350 0.051 0.000 0.285 373 T C 0.915 175.669 174.700 0.091 0.000 1.019 373 T CA -0.010 62.186 62.100 0.161 0.000 1.013 373 T CB 1.732 70.738 68.868 0.230 0.000 1.117 373 T HN 0.920 nan 8.240 nan 0.000 0.533 374 G N 0.075 108.945 108.800 0.118 0.000 2.153 374 G HA2 -0.224 3.767 3.960 0.051 0.000 0.252 374 G HA3 -0.224 3.767 3.960 0.051 0.000 0.252 374 G C 0.124 174.965 174.900 -0.098 0.000 0.994 374 G CA 0.029 45.115 45.100 -0.023 0.000 0.698 374 G HN 1.117 nan 8.290 nan 0.000 0.521 375 V N 1.314 121.117 119.914 -0.185 0.000 2.763 375 V HA 0.545 4.695 4.120 0.051 0.000 0.306 375 V C 1.071 176.848 176.094 -0.528 0.000 1.059 375 V CA 0.881 62.891 62.300 -0.483 0.000 1.138 375 V CB 1.049 32.344 31.823 -0.880 0.000 0.940 375 V HN 0.978 nan 8.190 nan 0.000 0.489 376 T N -0.409 113.913 114.554 -0.386 0.000 2.865 376 T HA 0.353 4.733 4.350 0.051 0.000 0.294 376 T C 0.928 175.729 174.700 0.168 0.000 1.119 376 T CA -0.002 62.080 62.100 -0.031 0.000 1.007 376 T CB 1.651 70.526 68.868 0.011 0.000 1.225 376 T HN 0.708 nan 8.240 nan 0.000 0.515 377 S N -0.030 115.855 115.700 0.309 0.000 2.474 377 S HA -0.118 4.383 4.470 0.051 0.000 0.235 377 S C 1.221 175.932 174.600 0.185 0.000 0.997 377 S CA 1.206 59.598 58.200 0.320 0.000 0.949 377 S CB -0.696 62.648 63.200 0.241 0.000 0.766 377 S HN 0.897 nan 8.310 nan 0.000 0.517 378 D N 0.333 120.801 120.400 0.114 0.000 2.340 378 D HA 0.136 4.807 4.640 0.051 0.000 0.217 378 D C 0.481 176.808 176.300 0.045 0.000 1.081 378 D CA -0.162 53.880 54.000 0.070 0.000 0.842 378 D CB -0.233 40.596 40.800 0.049 0.000 0.934 378 D HN 0.402 nan 8.370 nan 0.000 0.511 379 M N 0.108 119.732 119.600 0.040 0.000 2.283 379 M HA 0.168 4.678 4.480 0.051 0.000 0.314 379 M C 1.208 177.505 176.300 -0.004 0.000 1.153 379 M CA -0.835 54.461 55.300 -0.007 0.000 1.084 379 M CB 1.882 34.443 32.600 -0.066 0.000 1.468 379 M HN -0.170 nan 8.290 nan 0.000 0.474 380 L N 1.671 122.850 121.223 -0.072 0.000 2.056 380 L HA -0.090 4.281 4.340 0.051 0.000 0.207 380 L C 2.030 178.773 176.870 -0.210 0.000 1.078 380 L CA 1.540 56.299 54.840 -0.134 0.000 0.749 380 L CB -0.251 41.686 42.059 -0.203 0.000 0.901 380 L HN 0.647 nan 8.230 nan 0.000 0.433 381 V N -0.241 119.501 119.914 -0.286 0.000 2.867 381 V HA -0.227 3.924 4.120 0.051 0.000 0.260 381 V C 2.440 178.619 176.094 0.141 0.000 1.099 381 V CA 1.481 63.681 62.300 -0.166 0.000 1.122 381 V CB -0.473 31.331 31.823 -0.031 0.000 0.708 381 V HN 0.568 nan 8.190 nan 0.000 0.490 382 A N -0.743 122.208 122.820 0.219 0.000 2.015 382 A HA -0.084 4.267 4.320 0.051 0.000 0.219 382 A C 2.180 179.882 177.584 0.197 0.000 1.163 382 A CA 1.462 53.685 52.037 0.310 0.000 0.646 382 A CB -0.213 19.002 19.000 0.358 0.000 0.806 382 A HN 0.481 nan 8.150 nan 0.000 0.448 383 K N -0.854 119.638 120.400 0.154 0.000 2.391 383 K HA 0.204 4.555 4.320 0.051 0.000 0.197 383 K C 0.153 176.882 176.600 0.216 0.000 1.087 383 K CA 0.177 56.564 56.287 0.166 0.000 1.012 383 K CB 0.704 33.275 32.500 0.118 0.000 0.925 383 K HN 0.679 nan 8.250 nan 0.000 0.547 384 E N 1.266 121.576 120.200 0.185 0.000 2.238 384 E HA 0.178 4.559 4.350 0.051 0.000 0.267 384 E C -1.276 175.510 176.600 0.311 0.000 0.887 384 E CA -0.393 56.154 56.400 0.246 0.000 0.769 384 E CB 1.476 31.322 29.700 0.242 0.000 1.187 384 E HN -0.060 nan 8.360 nan 0.000 0.416 385 E N 2.233 122.596 120.200 0.272 0.000 2.299 385 E HA 0.053 4.434 4.350 0.051 0.000 0.272 385 E C 0.357 177.149 176.600 0.320 0.000 1.043 385 E CA 0.115 56.681 56.400 0.277 0.000 0.895 385 E CB 1.104 30.949 29.700 0.242 0.000 1.011 385 E HN 0.538 nan 8.360 nan 0.000 0.432 386 T N 2.928 117.660 114.554 0.297 0.000 2.708 386 T HA -0.195 4.186 4.350 0.051 0.000 0.266 386 T C 0.633 175.386 174.700 0.087 0.000 1.037 386 T CA 0.753 62.857 62.100 0.008 0.000 1.146 386 T CB -0.316 68.624 68.868 0.119 0.000 0.865 386 T HN 0.671 nan 8.240 nan 0.000 0.435 387 F N 0.654 120.586 119.950 -0.031 0.000 3.080 387 F HA -0.163 4.395 4.527 0.050 0.000 0.292 387 F C 0.647 176.438 175.800 -0.015 0.000 0.891 387 F CA 0.263 58.262 58.000 -0.002 0.000 1.086 387 F CB -1.113 37.906 39.000 0.032 0.000 1.095 387 F HN 0.380 nan 8.300 nan 0.000 0.633 388 G N -0.578 108.217 108.800 -0.008 0.000 2.727 388 G HA2 0.627 4.618 3.960 0.051 0.000 0.289 388 G HA3 0.627 4.618 3.960 0.051 0.000 0.289 388 G C -3.040 171.849 174.900 -0.018 0.000 1.418 388 G CA -0.721 44.361 45.100 -0.030 0.000 0.818 388 G HN -0.183 nan 8.290 nan 0.000 0.486 389 P HA 0.283 nan 4.420 nan 0.000 0.218 389 P C -0.892 176.584 177.300 0.294 0.000 1.793 389 P CA -0.098 63.130 63.100 0.213 0.000 0.941 389 P CB 0.213 32.136 31.700 0.372 0.000 1.919 390 L N 0.997 122.278 121.223 0.095 0.000 2.376 390 L HA 0.715 5.086 4.340 0.051 0.000 0.275 390 L C -0.760 176.114 176.870 0.007 0.000 0.987 390 L CA -0.931 53.984 54.840 0.127 0.000 0.828 390 L CB 1.954 44.093 42.059 0.133 0.000 1.249 390 L HN 0.052 nan 8.230 nan 0.000 0.409 391 A N 6.977 129.825 122.820 0.046 0.000 2.341 391 A HA 0.785 5.135 4.320 0.051 0.000 0.326 391 A C -2.592 175.018 177.584 0.043 0.000 1.402 391 A CA -1.319 50.716 52.037 -0.003 0.000 0.957 391 A CB -0.194 18.820 19.000 0.023 0.000 1.151 391 A HN 0.490 nan 8.150 nan 0.000 0.533 392 P HA 0.384 nan 4.420 nan 0.000 0.297 392 P C -0.824 176.510 177.300 0.058 0.000 1.342 392 P CA -0.110 62.999 63.100 0.015 0.000 0.801 392 P CB 0.935 32.630 31.700 -0.008 0.000 0.920 393 L N 4.838 126.082 121.223 0.035 0.000 2.255 393 L HA 0.420 4.791 4.340 0.051 0.000 0.289 393 L C 0.136 177.143 176.870 0.229 0.000 1.046 393 L CA -0.508 54.410 54.840 0.130 0.000 0.816 393 L CB -0.178 41.883 42.059 0.004 0.000 1.197 393 L HN 0.247 nan 8.230 nan 0.000 0.427 394 F N 1.914 121.911 119.950 0.078 0.000 2.404 394 F HA 0.588 5.146 4.527 0.052 0.000 0.339 394 F C 0.806 176.830 175.800 0.372 0.000 1.105 394 F CA -0.651 57.415 58.000 0.110 0.000 1.087 394 F CB 1.415 40.280 39.000 -0.224 0.000 1.143 394 F HN 0.474 nan 8.300 nan 0.000 0.491 395 A N 4.067 127.157 122.820 0.449 0.000 2.304 395 A HA 0.781 5.132 4.320 0.051 0.000 0.301 395 A C -1.015 176.804 177.584 0.393 0.000 1.132 395 A CA -0.356 51.853 52.037 0.287 0.000 0.819 395 A CB 0.355 19.230 19.000 -0.209 0.000 1.094 395 A HN 0.744 nan 8.150 nan 0.000 0.492 396 F N -0.800 119.244 119.950 0.157 0.000 2.626 396 F HA 0.621 5.179 4.527 0.052 0.000 0.311 396 F C -0.223 175.612 175.800 0.058 0.000 1.088 396 F CA -1.030 57.031 58.000 0.101 0.000 0.949 396 F CB 1.202 40.249 39.000 0.078 0.000 1.322 396 F HN 0.418 nan 8.300 nan 0.000 0.461 397 D N 0.117 120.609 120.400 0.153 0.000 2.414 397 D HA 0.055 4.726 4.640 0.051 0.000 0.237 397 D C 0.679 177.076 176.300 0.162 0.000 0.975 397 D CA 1.730 55.759 54.000 0.049 0.000 0.917 397 D CB 0.363 41.200 40.800 0.061 0.000 1.061 397 D HN 0.677 nan 8.370 nan 0.000 0.480 398 T N -1.979 112.767 114.554 0.320 0.000 2.932 398 T HA 0.303 4.684 4.350 0.051 0.000 0.289 398 T C 0.896 175.829 174.700 0.388 0.000 1.039 398 T CA -0.756 61.527 62.100 0.305 0.000 1.024 398 T CB 3.077 72.042 68.868 0.162 0.000 1.090 398 T HN -0.087 nan 8.240 nan 0.000 0.496 399 E N 0.602 121.026 120.200 0.373 0.000 2.070 399 E HA -0.273 4.108 4.350 0.051 0.000 0.197 399 E C 1.486 178.128 176.600 0.070 0.000 1.004 399 E CA 1.959 58.544 56.400 0.307 0.000 0.805 399 E CB -0.057 29.760 29.700 0.194 0.000 0.744 399 E HN 0.788 nan 8.360 nan 0.000 0.451 400 E N 0.523 120.751 120.200 0.047 0.000 2.077 400 E HA -0.236 4.145 4.350 0.051 0.000 0.193 400 E C 1.942 178.517 176.600 -0.042 0.000 0.989 400 E CA 1.662 58.055 56.400 -0.011 0.000 0.800 400 E CB -0.233 29.468 29.700 0.001 0.000 0.746 400 E HN 0.565 nan 8.360 nan 0.000 0.452 401 E N 0.550 120.745 120.200 -0.008 0.000 2.072 401 E HA -0.155 4.225 4.350 0.051 0.000 0.191 401 E C 2.123 178.619 176.600 -0.174 0.000 0.985 401 E CA 1.278 57.655 56.400 -0.037 0.000 0.801 401 E CB -0.314 29.416 29.700 0.051 0.000 0.750 401 E HN 0.162 nan 8.360 nan 0.000 0.452 402 V N 0.838 120.561 119.914 -0.318 0.000 2.548 402 V HA -0.145 4.006 4.120 0.051 0.000 0.249 402 V C 2.185 177.941 176.094 -0.564 0.000 1.055 402 V CA 1.172 63.044 62.300 -0.714 0.000 1.065 402 V CB -0.272 30.617 31.823 -1.557 0.000 0.681 402 V HN 0.344 nan 8.190 nan 0.000 0.462 403 I N 0.263 120.633 120.570 -0.334 0.000 2.202 403 I HA -0.185 4.016 4.170 0.051 0.000 0.242 403 I C 2.704 178.695 176.117 -0.209 0.000 1.091 403 I CA 1.465 62.616 61.300 -0.248 0.000 1.368 403 I CB -0.637 37.263 38.000 -0.167 0.000 1.058 403 I HN 0.363 nan 8.210 nan 0.000 0.410 404 A N 0.107 122.822 122.820 -0.175 0.000 1.908 404 A HA -0.285 4.066 4.320 0.051 0.000 0.218 404 A C 2.256 179.751 177.584 -0.148 0.000 1.181 404 A CA 1.786 53.746 52.037 -0.128 0.000 0.627 404 A CB -0.644 18.302 19.000 -0.091 0.000 0.818 404 A HN 0.480 nan 8.150 nan 0.000 0.445 405 Q N -1.022 118.637 119.800 -0.235 0.000 2.083 405 Q HA -0.012 4.359 4.340 0.051 0.000 0.198 405 Q C 2.492 178.319 176.000 -0.287 0.000 0.969 405 Q CA 1.044 56.696 55.803 -0.252 0.000 0.838 405 Q CB -0.365 28.163 28.738 -0.349 0.000 0.900 405 Q HN 0.679 nan 8.270 nan 0.000 0.436 406 A N 1.760 124.320 122.820 -0.434 0.000 1.903 406 A HA -0.237 4.114 4.320 0.051 0.000 0.219 406 A C 1.652 179.256 177.584 0.033 0.000 1.191 406 A CA 1.906 53.795 52.037 -0.247 0.000 0.638 406 A CB -0.519 18.307 19.000 -0.290 0.000 0.823 406 A HN 0.298 nan 8.150 nan 0.000 0.451 407 N N -0.038 118.659 118.700 -0.005 0.000 2.461 407 N HA 0.011 4.782 4.740 0.051 0.000 0.188 407 N C -0.225 175.270 175.510 -0.025 0.000 1.134 407 N CA 0.533 53.591 53.050 0.013 0.000 0.878 407 N CB -0.116 38.350 38.487 -0.035 0.000 0.972 407 N HN 0.468 nan 8.380 nan 0.000 0.456 408 D N 0.491 120.880 120.400 -0.018 0.000 2.619 408 D HA 0.120 4.791 4.640 0.051 0.000 0.224 408 D C -0.688 175.619 176.300 0.010 0.000 1.133 408 D CA 0.044 54.034 54.000 -0.016 0.000 1.017 408 D CB -0.116 40.676 40.800 -0.014 0.000 1.077 408 D HN -0.069 nan 8.370 nan 0.000 0.503 409 T N 0.181 114.726 114.554 -0.014 0.000 2.830 409 T HA 0.180 4.561 4.350 0.051 0.000 0.322 409 T C 1.170 175.786 174.700 -0.139 0.000 1.501 409 T CA -0.737 61.355 62.100 -0.014 0.000 1.036 409 T CB 0.517 69.463 68.868 0.131 0.000 1.379 409 T HN 0.148 nan 8.240 nan 0.000 0.493 410 I N 0.078 120.462 120.570 -0.310 0.000 3.001 410 I HA 0.339 4.540 4.170 0.051 0.000 0.268 410 I C -0.213 175.604 176.117 -0.501 0.000 1.267 410 I CA 0.355 61.378 61.300 -0.462 0.000 1.472 410 I CB -0.256 37.389 38.000 -0.591 0.000 1.089 410 I HN 0.218 nan 8.210 nan 0.000 0.468 411 F N 1.770 121.686 119.950 -0.057 0.000 2.410 411 F HA 0.710 5.267 4.527 0.050 0.000 0.324 411 F C 1.091 176.746 175.800 -0.241 0.000 1.093 411 F CA -0.865 57.091 58.000 -0.073 0.000 1.028 411 F CB 1.223 40.236 39.000 0.022 0.000 1.309 411 F HN -0.105 nan 8.300 nan 0.000 0.499 412 G N 0.677 109.469 108.800 -0.012 0.000 4.918 412 G HA2 0.264 4.255 3.960 0.051 0.000 0.220 412 G HA3 0.264 4.255 3.960 0.051 0.000 0.220 412 G C -0.438 174.408 174.900 -0.089 0.000 2.090 412 G CA -0.210 44.622 45.100 -0.446 0.000 0.632 412 G HN 0.496 nan 8.290 nan 0.000 0.234 413 L N 1.027 122.333 121.223 0.139 0.000 2.140 413 L HA 0.866 5.236 4.340 0.051 0.000 0.201 413 L C 1.339 178.288 176.870 0.132 0.000 1.191 413 L CA 1.644 56.546 54.840 0.103 0.000 0.825 413 L CB -0.294 41.805 42.059 0.066 0.000 0.970 413 L HN 0.393 nan 8.230 nan 0.000 0.477 414 A N -1.223 121.655 122.820 0.095 0.000 2.356 414 A HA 0.863 5.214 4.320 0.051 0.000 0.323 414 A C -1.023 176.341 177.584 -0.367 0.000 1.119 414 A CA 0.053 51.987 52.037 -0.172 0.000 0.790 414 A CB 1.156 19.997 19.000 -0.264 0.000 1.273 414 A HN 0.610 nan 8.150 nan 0.000 0.452 415 A N 0.250 122.656 122.820 -0.691 0.000 2.594 415 A HA 0.855 5.205 4.320 0.051 0.000 0.291 415 A C -1.737 175.385 177.584 -0.770 0.000 1.105 415 A CA -0.474 51.113 52.037 -0.751 0.000 0.694 415 A CB 1.013 19.405 19.000 -1.013 0.000 1.291 415 A HN 0.982 nan 8.150 nan 0.000 0.410 416 Y N -0.726 119.505 120.300 -0.114 0.000 2.534 416 Y HA 0.670 5.252 4.550 0.052 0.000 0.345 416 Y C -0.515 175.330 175.900 -0.091 0.000 1.031 416 Y CA -0.714 57.303 58.100 -0.138 0.000 1.022 416 Y CB 2.153 40.452 38.460 -0.269 0.000 1.292 416 Y HN 0.863 nan 8.280 nan 0.000 0.459 417 F N -0.549 119.348 119.950 -0.089 0.000 2.668 417 F HA 0.777 5.334 4.527 0.049 0.000 0.309 417 F C -2.390 173.470 175.800 0.101 0.000 1.117 417 F CA -1.682 56.318 58.000 -0.001 0.000 0.951 417 F CB 1.669 40.721 39.000 0.088 0.000 1.323 417 F HN 0.392 nan 8.300 nan 0.000 0.451 418 Y N 0.973 121.352 120.300 0.132 0.000 2.326 418 Y HA 0.615 5.196 4.550 0.053 0.000 0.329 418 Y C -0.116 175.974 175.900 0.317 0.000 0.973 418 Y CA -0.607 57.541 58.100 0.080 0.000 1.162 418 Y CB 2.254 40.741 38.460 0.045 0.000 1.147 418 Y HN 0.988 nan 8.280 nan 0.000 0.456 419 T N 2.051 116.805 114.554 0.334 0.000 2.885 419 T HA 0.229 4.610 4.350 0.051 0.000 0.322 419 T C -0.125 174.719 174.700 0.240 0.000 1.387 419 T CA -0.523 61.768 62.100 0.318 0.000 1.041 419 T CB 1.423 70.437 68.868 0.243 0.000 1.287 419 T HN 0.620 nan 8.240 nan 0.000 0.491 420 E N 1.580 121.885 120.200 0.175 0.000 2.460 420 E HA 0.110 4.490 4.350 0.051 0.000 0.200 420 E C 0.501 177.182 176.600 0.136 0.000 1.011 420 E CA -0.039 56.444 56.400 0.139 0.000 0.912 420 E CB 0.286 30.054 29.700 0.113 0.000 0.953 420 E HN 0.539 nan 8.360 nan 0.000 0.494 421 N N 0.778 119.543 118.700 0.109 0.000 2.458 421 N HA -0.025 4.746 4.740 0.051 0.000 0.270 421 N C 0.600 176.166 175.510 0.092 0.000 1.102 421 N CA -0.081 53.023 53.050 0.089 0.000 0.967 421 N CB 0.640 39.142 38.487 0.025 0.000 1.078 421 N HN -0.120 nan 8.380 nan 0.000 0.471 422 F N 3.904 123.865 119.950 0.017 0.000 2.069 422 F HA -0.197 4.359 4.527 0.049 0.000 0.298 422 F C 2.325 178.110 175.800 -0.024 0.000 1.113 422 F CA 1.585 59.590 58.000 0.009 0.000 1.214 422 F CB -0.283 38.723 39.000 0.010 0.000 0.978 422 F HN 0.495 nan 8.300 nan 0.000 0.474 423 S N 0.022 115.702 115.700 -0.034 0.000 2.382 423 S HA -0.200 4.301 4.470 0.051 0.000 0.228 423 S C 2.101 176.561 174.600 -0.233 0.000 1.027 423 S CA 1.241 59.356 58.200 -0.141 0.000 0.991 423 S CB -0.404 62.794 63.200 -0.003 0.000 0.823 423 S HN 0.403 nan 8.310 nan 0.000 0.469 424 R N 1.081 121.459 120.500 -0.203 0.000 2.092 424 R HA -0.026 4.345 4.340 0.051 0.000 0.231 424 R C 2.322 178.435 176.300 -0.313 0.000 1.119 424 R CA 1.194 57.125 56.100 -0.282 0.000 0.970 424 R CB -0.428 29.678 30.300 -0.324 0.000 0.864 424 R HN 0.363 nan 8.270 nan 0.000 0.440 425 A N 1.480 124.144 122.820 -0.261 0.000 1.908 425 A HA -0.160 4.190 4.320 0.051 0.000 0.218 425 A C 2.053 179.452 177.584 -0.308 0.000 1.181 425 A CA 1.314 53.194 52.037 -0.263 0.000 0.627 425 A CB -0.435 18.282 19.000 -0.473 0.000 0.818 425 A HN 0.279 nan 8.150 nan 0.000 0.445 426 I N -0.331 119.988 120.570 -0.418 0.000 2.113 426 I HA -0.217 3.984 4.170 0.051 0.000 0.238 426 I C 2.642 178.596 176.117 -0.272 0.000 1.070 426 I CA 1.563 62.658 61.300 -0.342 0.000 1.332 426 I CB -1.421 36.362 38.000 -0.361 0.000 1.044 426 I HN 0.376 nan 8.210 nan 0.000 0.402 427 R N 0.304 120.637 120.500 -0.278 0.000 2.080 427 R HA -0.141 4.230 4.340 0.051 0.000 0.236 427 R C 2.338 178.454 176.300 -0.307 0.000 1.137 427 R CA 1.486 57.438 56.100 -0.247 0.000 0.943 427 R CB -0.650 29.515 30.300 -0.225 0.000 0.846 427 R HN 0.220 nan 8.270 nan 0.000 0.431 428 V N 1.200 120.834 119.914 -0.467 0.000 2.379 428 V HA -0.232 3.918 4.120 0.051 0.000 0.245 428 V C 2.579 178.295 176.094 -0.629 0.000 1.044 428 V CA 2.065 63.978 62.300 -0.646 0.000 1.036 428 V CB -0.468 30.701 31.823 -1.090 0.000 0.664 428 V HN 0.492 nan 8.190 nan 0.000 0.453 429 S N 0.159 115.520 115.700 -0.564 0.000 2.382 429 S HA -0.253 4.247 4.470 0.051 0.000 0.228 429 S C 1.773 176.282 174.600 -0.151 0.000 1.027 429 S CA 1.794 59.865 58.200 -0.214 0.000 0.991 429 S CB -0.455 62.754 63.200 0.016 0.000 0.823 429 S HN 0.732 nan 8.310 nan 0.000 0.469 430 E N 1.398 121.498 120.200 -0.167 0.000 2.170 430 E HA 0.171 4.552 4.350 0.051 0.000 0.191 430 E C 2.300 178.832 176.600 -0.113 0.000 0.981 430 E CA 0.690 57.020 56.400 -0.118 0.000 0.830 430 E CB -0.273 29.361 29.700 -0.111 0.000 0.775 430 E HN 0.711 nan 8.360 nan 0.000 0.470 431 A N 1.041 123.770 122.820 -0.151 0.000 2.066 431 A HA 0.004 4.355 4.320 0.051 0.000 0.218 431 A C 1.171 178.700 177.584 -0.092 0.000 1.157 431 A CA 0.275 52.236 52.037 -0.126 0.000 0.670 431 A CB -0.207 18.703 19.000 -0.150 0.000 0.804 431 A HN 0.086 nan 8.150 nan 0.000 0.453 432 L N 1.358 122.532 121.223 -0.083 0.000 2.361 432 L HA 0.102 4.472 4.340 0.051 0.000 0.278 432 L C -0.056 176.900 176.870 0.144 0.000 1.113 432 L CA -0.203 54.663 54.840 0.043 0.000 0.849 432 L CB 0.795 42.845 42.059 -0.014 0.000 1.155 432 L HN 0.332 nan 8.230 nan 0.000 0.452 433 E N 4.759 125.027 120.200 0.113 0.000 1.972 433 E HA 0.152 4.533 4.350 0.051 0.000 0.292 433 E C -1.399 174.925 176.600 -0.460 0.000 1.193 433 E CA 0.034 56.353 56.400 -0.135 0.000 1.228 433 E CB 0.022 29.597 29.700 -0.208 0.000 1.167 433 E HN 0.352 nan 8.360 nan 0.000 0.479 434 Y N -1.434 118.820 120.300 -0.077 0.000 2.524 434 Y HA 0.318 4.898 4.550 0.050 0.000 0.347 434 Y C 1.350 177.194 175.900 -0.094 0.000 1.005 434 Y CA -1.025 57.026 58.100 -0.082 0.000 1.025 434 Y CB 1.769 40.165 38.460 -0.106 0.000 1.275 434 Y HN 0.235 nan 8.280 nan 0.000 0.460 435 G N 1.359 110.161 108.800 0.004 0.000 2.421 435 G HA2 0.021 4.011 3.960 0.051 0.000 0.217 435 G HA3 0.021 4.011 3.960 0.051 0.000 0.217 435 G C 0.125 174.974 174.900 -0.084 0.000 1.143 435 G CA 0.515 45.587 45.100 -0.046 0.000 0.784 435 G HN 0.434 nan 8.290 nan 0.000 0.541 436 M N 0.122 119.652 119.600 -0.117 0.000 2.393 436 M HA 0.531 5.042 4.480 0.051 0.000 0.299 436 M C -1.740 174.437 176.300 -0.205 0.000 1.103 436 M CA -0.582 54.593 55.300 -0.208 0.000 0.910 436 M CB 3.468 35.808 32.600 -0.433 0.000 1.659 436 M HN -0.259 nan 8.290 nan 0.000 0.445 437 V N 1.451 121.266 119.914 -0.166 0.000 2.525 437 V HA 0.692 4.843 4.120 0.051 0.000 0.299 437 V C 0.072 176.092 176.094 -0.125 0.000 1.034 437 V CA -0.762 61.446 62.300 -0.154 0.000 0.863 437 V CB 1.912 33.731 31.823 -0.008 0.000 0.999 437 V HN 1.016 nan 8.190 nan 0.000 0.423 438 G N 2.068 110.751 108.800 -0.195 0.000 2.338 438 G HA2 0.500 4.490 3.960 0.051 0.000 0.298 438 G HA3 0.500 4.490 3.960 0.051 0.000 0.298 438 G C -0.690 174.114 174.900 -0.159 0.000 1.140 438 G CA -0.243 44.821 45.100 -0.059 0.000 0.860 438 G HN 0.868 nan 8.290 nan 0.000 0.470 439 H N 2.583 121.401 119.070 -0.420 0.000 2.587 439 H HA 0.188 4.774 4.556 0.050 0.000 0.325 439 H C 0.164 175.038 175.328 -0.758 0.000 1.012 439 H CA -0.717 54.815 56.048 -0.860 0.000 1.213 439 H CB 0.594 29.874 29.762 -0.803 0.000 1.431 439 H HN 0.537 nan 8.280 nan 0.000 0.492 440 N N 2.672 120.585 118.700 -1.313 0.000 2.714 440 N HA -0.193 4.578 4.740 0.051 0.000 0.250 440 N C -0.816 174.077 175.510 -1.028 0.000 1.117 440 N CA 1.620 53.677 53.050 -1.655 0.000 0.719 440 N CB -1.085 36.756 38.487 -1.076 0.000 1.081 440 N HN 0.710 nan 8.380 nan 0.000 0.557 441 T N -2.806 111.369 114.554 -0.632 0.000 2.932 441 T HA 0.592 4.973 4.350 0.051 0.000 0.318 441 T C 0.849 175.663 174.700 0.189 0.000 1.265 441 T CA 0.032 62.094 62.100 -0.063 0.000 1.036 441 T CB 1.379 70.211 68.868 -0.059 0.000 1.209 441 T HN 0.065 nan 8.240 nan 0.000 0.484 442 G N 2.184 111.147 108.800 0.271 0.000 3.088 442 G HA2 0.355 4.345 3.960 0.051 0.000 0.217 442 G HA3 0.355 4.345 3.960 0.051 0.000 0.217 442 G C 0.044 175.049 174.900 0.174 0.000 1.159 442 G CA -0.028 45.186 45.100 0.189 0.000 0.760 442 G HN 0.570 nan 8.290 nan 0.000 0.550 443 L N 1.701 123.026 121.223 0.171 0.000 2.345 443 L HA 0.462 4.833 4.340 0.051 0.000 0.274 443 L C 0.605 177.560 176.870 0.141 0.000 0.999 443 L CA -0.561 54.359 54.840 0.133 0.000 0.849 443 L CB 1.653 43.756 42.059 0.074 0.000 1.220 443 L HN 0.251 nan 8.230 nan 0.000 0.422 444 I N -2.254 118.433 120.570 0.195 0.000 4.240 444 I HA 0.304 4.505 4.170 0.051 0.000 0.331 444 I C 0.257 176.549 176.117 0.292 0.000 1.381 444 I CA -0.046 61.377 61.300 0.204 0.000 1.136 444 I CB 0.993 39.102 38.000 0.182 0.000 1.137 444 I HN 0.300 nan 8.210 nan 0.000 0.411 445 S N 3.197 119.010 115.700 0.189 0.000 2.499 445 S HA 0.493 4.994 4.470 0.051 0.000 0.275 445 S C -0.365 174.201 174.600 -0.056 0.000 1.257 445 S CA -0.358 57.856 58.200 0.024 0.000 1.050 445 S CB 0.600 63.624 63.200 -0.294 0.000 0.937 445 S HN 0.804 nan 8.310 nan 0.000 0.490 446 N N 0.773 119.422 118.700 -0.085 0.000 3.308 446 N HA 0.198 4.969 4.740 0.051 0.000 0.276 446 N C -0.121 175.164 175.510 -0.375 0.000 1.533 446 N CA -0.852 52.123 53.050 -0.125 0.000 0.878 446 N CB 0.390 38.788 38.487 -0.148 0.000 1.566 446 N HN 0.344 nan 8.380 nan 0.000 0.546 447 E N -0.205 119.558 120.200 -0.729 0.000 2.452 447 E HA 0.017 4.397 4.350 0.051 0.000 0.197 447 E C 0.947 176.844 176.600 -1.173 0.000 1.022 447 E CA 0.933 56.610 56.400 -1.205 0.000 0.890 447 E CB -0.107 28.699 29.700 -1.490 0.000 0.918 447 E HN 0.540 nan 8.360 nan 0.000 0.496 448 V N -1.964 117.383 119.914 -0.946 0.000 3.471 448 V HA 0.511 4.662 4.120 0.051 0.000 0.258 448 V C 1.076 176.870 176.094 -0.500 0.000 1.192 448 V CA 0.232 61.862 62.300 -1.116 0.000 1.116 448 V CB 0.019 31.371 31.823 -0.785 0.000 0.792 448 V HN 0.282 nan 8.190 nan 0.000 0.459 449 A N 1.943 124.624 122.820 -0.232 0.000 2.311 449 A HA 0.888 5.238 4.320 0.051 0.000 0.334 449 A C -2.867 174.832 177.584 0.192 0.000 1.139 449 A CA -2.069 49.987 52.037 0.031 0.000 0.830 449 A CB 0.922 19.986 19.000 0.106 0.000 1.234 449 A HN 0.331 nan 8.150 nan 0.000 0.483 450 P HA 0.436 nan 4.420 nan 0.000 0.297 450 P C -1.371 176.139 177.300 0.349 0.000 1.319 450 P CA 0.054 63.357 63.100 0.339 0.000 0.810 450 P CB 0.578 32.482 31.700 0.341 0.000 0.947 451 F N 2.569 122.592 119.950 0.121 0.000 2.458 451 F HA 0.694 5.249 4.527 0.047 0.000 0.336 451 F C 0.963 176.804 175.800 0.068 0.000 1.114 451 F CA 0.394 58.447 58.000 0.088 0.000 0.987 451 F CB 2.143 41.207 39.000 0.106 0.000 1.130 451 F HN 0.583 nan 8.300 nan 0.000 0.458 452 G N 1.813 110.623 108.800 0.018 0.000 2.324 452 G HA2 0.443 4.434 3.960 0.051 0.000 0.293 452 G HA3 0.443 4.434 3.960 0.051 0.000 0.293 452 G C -1.606 173.276 174.900 -0.029 0.000 1.297 452 G CA -0.209 44.909 45.100 0.031 0.000 0.853 452 G HN 0.908 nan 8.290 nan 0.000 0.535 453 G N -1.665 107.133 108.800 -0.003 0.000 2.685 453 G HA2 0.940 4.930 3.960 0.051 0.000 0.298 453 G HA3 0.940 4.930 3.960 0.051 0.000 0.298 453 G C -0.244 174.642 174.900 -0.024 0.000 1.277 453 G CA 0.194 45.287 45.100 -0.012 0.000 0.986 453 G HN 1.891 nan 8.290 nan 0.000 0.487 454 V N -2.449 117.433 119.914 -0.053 0.000 3.166 454 V HA 0.868 5.019 4.120 0.051 0.000 0.317 454 V C 0.591 176.640 176.094 -0.075 0.000 1.136 454 V CA -0.483 61.773 62.300 -0.073 0.000 1.035 454 V CB 1.046 32.804 31.823 -0.110 0.000 1.110 454 V HN 1.121 nan 8.190 nan 0.000 0.450 455 K N -0.529 119.822 120.400 -0.082 0.000 1.882 455 K HA -0.273 4.077 4.320 0.051 0.000 0.199 455 K C 0.997 177.570 176.600 -0.045 0.000 1.562 455 K CA 1.871 58.105 56.287 -0.087 0.000 0.515 455 K CB -1.157 31.261 32.500 -0.138 0.000 0.682 455 K HN 0.884 nan 8.250 nan 0.000 0.843 456 Q N 0.502 120.272 119.800 -0.051 0.000 2.373 456 Q HA 0.105 4.476 4.340 0.051 0.000 0.206 456 Q C 0.759 176.869 176.000 0.184 0.000 0.942 456 Q CA 0.355 56.166 55.803 0.013 0.000 0.953 456 Q CB 0.321 28.998 28.738 -0.102 0.000 1.022 456 Q HN 0.326 nan 8.270 nan 0.000 0.502 457 S N -0.065 115.743 115.700 0.180 0.000 2.562 457 S HA 0.198 4.699 4.470 0.051 0.000 0.221 457 S C 0.704 175.369 174.600 0.109 0.000 0.975 457 S CA 0.469 58.782 58.200 0.188 0.000 0.918 457 S CB 0.522 63.810 63.200 0.147 0.000 0.772 457 S HN 0.627 nan 8.310 nan 0.000 0.531 458 G N 0.358 109.206 108.800 0.079 0.000 2.320 458 G HA2 0.227 4.217 3.960 0.051 0.000 0.274 458 G HA3 0.227 4.217 3.960 0.051 0.000 0.274 458 G C -2.225 172.699 174.900 0.039 0.000 1.324 458 G CA -1.111 44.031 45.100 0.070 0.000 0.957 458 G HN 0.179 nan 8.290 nan 0.000 0.481 459 L N 0.422 121.669 121.223 0.040 0.000 2.431 459 L HA 0.722 5.093 4.340 0.051 0.000 0.266 459 L C 0.701 177.584 176.870 0.022 0.000 0.978 459 L CA 0.089 54.941 54.840 0.020 0.000 0.822 459 L CB 1.801 43.869 42.059 0.015 0.000 1.310 459 L HN 2.453 nan 8.230 nan 0.000 0.409 460 G N 2.070 110.879 108.800 0.014 0.000 2.756 460 G HA2 -0.069 3.922 3.960 0.051 0.000 0.678 460 G HA3 -0.069 3.922 3.960 0.051 0.000 0.678 460 G C -1.412 173.524 174.900 0.060 0.000 1.349 460 G CA -0.933 44.181 45.100 0.024 0.000 0.847 460 G HN 0.498 nan 8.290 nan 0.000 0.548 461 R N 0.133 120.694 120.500 0.102 0.000 2.771 461 R HA 0.622 4.992 4.340 0.051 0.000 0.274 461 R C -0.454 175.981 176.300 0.226 0.000 0.987 461 R CA -0.728 55.472 56.100 0.167 0.000 0.908 461 R CB 1.916 32.329 30.300 0.189 0.000 1.213 461 R HN 0.764 nan 8.270 nan 0.000 0.468 462 E N -0.097 120.267 120.200 0.273 0.000 2.277 462 E HA 0.612 4.993 4.350 0.051 0.000 0.266 462 E C -0.248 176.595 176.600 0.406 0.000 0.901 462 E CA -0.752 55.827 56.400 0.299 0.000 0.782 462 E CB 2.263 32.051 29.700 0.147 0.000 1.228 462 E HN 0.763 nan 8.360 nan 0.000 0.424 463 G N 1.617 110.772 108.800 0.592 0.000 2.860 463 G HA2 -0.041 3.950 3.960 0.051 0.000 0.553 463 G HA3 -0.041 3.950 3.960 0.051 0.000 0.553 463 G C -0.043 175.047 174.900 0.317 0.000 1.439 463 G CA -0.059 45.315 45.100 0.457 0.000 0.879 463 G HN 1.628 nan 8.290 nan 0.000 0.545 464 S N -1.749 113.867 115.700 -0.139 0.000 3.918 464 S HA -0.211 4.290 4.470 0.051 0.000 0.653 464 S C 1.301 176.168 174.600 0.445 0.000 1.661 464 S CA 1.377 59.601 58.200 0.040 0.000 1.805 464 S CB -0.929 62.347 63.200 0.127 0.000 0.331 464 S HN 2.508 nan 8.310 nan 0.000 1.611 465 K N 0.067 120.604 120.400 0.229 0.000 2.189 465 K HA -0.198 4.153 4.320 0.051 0.000 0.207 465 K C 1.480 177.959 176.600 -0.201 0.000 1.046 465 K CA 2.646 58.870 56.287 -0.105 0.000 0.928 465 K CB -0.423 31.774 32.500 -0.504 0.000 0.720 465 K HN 0.652 nan 8.250 nan 0.000 0.458 466 Y N -1.518 118.955 120.300 0.289 0.000 2.462 466 Y HA 0.246 4.816 4.550 0.033 0.000 0.261 466 Y C 2.095 178.164 175.900 0.281 0.000 1.146 466 Y CA 0.289 58.531 58.100 0.236 0.000 1.283 466 Y CB 0.037 38.603 38.460 0.176 0.000 1.090 466 Y HN 0.112 nan 8.280 nan 0.000 0.526 467 G N 0.157 109.274 108.800 0.529 0.000 2.403 467 G HA2 -0.195 3.796 3.960 0.051 0.000 0.216 467 G HA3 -0.195 3.796 3.960 0.051 0.000 0.216 467 G C 1.667 176.779 174.900 0.354 0.000 1.154 467 G CA 0.609 46.026 45.100 0.527 0.000 0.784 467 G HN 0.444 nan 8.290 nan 0.000 0.538 468 I N 1.215 122.023 120.570 0.396 0.000 2.546 468 I HA -0.094 4.107 4.170 0.051 0.000 0.255 468 I C 2.895 179.142 176.117 0.217 0.000 1.163 468 I CA 1.428 62.865 61.300 0.230 0.000 1.457 468 I CB -0.119 38.025 38.000 0.241 0.000 1.092 468 I HN 0.475 nan 8.210 nan 0.000 0.434 469 E N 0.259 120.577 120.200 0.196 0.000 2.265 469 E HA -0.252 4.129 4.350 0.051 0.000 0.196 469 E C 1.279 177.915 176.600 0.060 0.000 0.996 469 E CA 0.892 57.373 56.400 0.135 0.000 0.832 469 E CB -0.361 29.431 29.700 0.153 0.000 0.756 469 E HN 0.529 nan 8.360 nan 0.000 0.491 470 E N 0.193 120.399 120.200 0.010 0.000 2.338 470 E HA -0.129 4.251 4.350 0.051 0.000 0.197 470 E C 0.469 176.763 176.600 -0.510 0.000 1.007 470 E CA 0.816 57.064 56.400 -0.254 0.000 0.849 470 E CB -0.078 29.392 29.700 -0.383 0.000 0.774 470 E HN 0.581 nan 8.360 nan 0.000 0.506 471 Y N -0.406 119.902 120.300 0.013 0.000 2.612 471 Y HA 0.317 4.896 4.550 0.048 0.000 0.250 471 Y C 0.523 176.435 175.900 0.021 0.000 1.175 471 Y CA -0.145 57.960 58.100 0.008 0.000 1.205 471 Y CB 0.664 39.114 38.460 -0.017 0.000 1.201 471 Y HN -0.170 nan 8.280 nan 0.000 0.532 472 L N 0.339 121.621 121.223 0.100 0.000 2.341 472 L HA 0.507 4.878 4.340 0.051 0.000 0.267 472 L C -0.372 176.529 176.870 0.052 0.000 1.009 472 L CA -1.017 53.871 54.840 0.081 0.000 0.819 472 L CB 2.021 44.129 42.059 0.081 0.000 1.323 472 L HN -0.117 nan 8.230 nan 0.000 0.425 473 E N 0.983 121.212 120.200 0.050 0.000 2.179 473 E HA 0.332 4.712 4.350 0.051 0.000 0.275 473 E C -0.891 175.739 176.600 0.049 0.000 0.945 473 E CA -0.470 55.956 56.400 0.043 0.000 0.792 473 E CB 2.124 31.847 29.700 0.038 0.000 1.125 473 E HN 0.419 nan 8.360 nan 0.000 0.397 474 T N 2.819 117.405 114.554 0.052 0.000 2.794 474 T HA 0.200 4.580 4.350 0.051 0.000 0.296 474 T C 0.252 174.995 174.700 0.073 0.000 0.949 474 T CA -0.037 62.102 62.100 0.064 0.000 1.101 474 T CB 0.561 69.467 68.868 0.063 0.000 0.905 474 T HN 0.180 nan 8.240 nan 0.000 0.516 475 K N 3.044 123.493 120.400 0.081 0.000 2.413 475 K HA 0.321 4.672 4.320 0.051 0.000 0.257 475 K C -1.491 175.195 176.600 0.142 0.000 0.946 475 K CA -0.856 55.484 56.287 0.089 0.000 0.823 475 K CB 0.943 33.474 32.500 0.052 0.000 1.109 475 K HN 0.578 nan 8.250 nan 0.000 0.427 476 Y N 6.158 126.470 120.300 0.020 0.000 2.341 476 Y HA 0.413 4.995 4.550 0.053 0.000 0.340 476 Y C -1.139 174.772 175.900 0.019 0.000 0.997 476 Y CA -1.092 57.020 58.100 0.020 0.000 1.149 476 Y CB 0.443 38.914 38.460 0.019 0.000 1.171 476 Y HN 0.433 nan 8.280 nan 0.000 0.494 477 I N 6.851 127.387 120.570 -0.056 0.000 2.378 477 I HA 0.305 4.505 4.170 0.051 0.000 0.291 477 I C -0.800 175.162 176.117 -0.257 0.000 0.992 477 I CA -0.694 60.462 61.300 -0.240 0.000 1.154 477 I CB 1.446 39.401 38.000 -0.074 0.000 1.315 477 I HN 0.677 nan 8.210 nan 0.000 0.448 478 C N 5.295 124.355 119.300 -0.401 0.000 2.293 478 C HA 0.636 5.127 4.460 0.051 0.000 0.323 478 C C 0.022 174.970 174.990 -0.069 0.000 1.240 478 C CA -0.140 58.779 59.018 -0.165 0.000 1.497 478 C CB -0.320 27.292 27.740 -0.213 0.000 2.171 478 C HN 0.798 nan 8.230 nan 0.000 0.465 479 S N 4.342 120.050 115.700 0.014 0.000 2.456 479 S HA 0.731 5.231 4.470 0.051 0.000 0.316 479 S C 0.012 174.678 174.600 0.109 0.000 1.089 479 S CA -0.397 57.829 58.200 0.043 0.000 1.101 479 S CB 1.487 64.715 63.200 0.047 0.000 0.995 479 S HN 1.083 nan 8.310 nan 0.000 0.468 480 A N 3.023 125.893 122.820 0.084 0.000 2.327 480 A HA 0.751 5.102 4.320 0.051 0.000 0.283 480 A C -0.586 177.084 177.584 0.143 0.000 1.127 480 A CA -0.503 51.582 52.037 0.080 0.000 0.810 480 A CB 0.077 19.081 19.000 0.006 0.000 1.066 480 A HN 0.912 nan 8.150 nan 0.000 0.492 481 Y N -1.246 119.055 120.300 0.001 0.000 2.581 481 Y HA 0.761 5.342 4.550 0.052 0.000 0.345 481 Y C -0.060 175.841 175.900 0.001 0.000 1.036 481 Y CA -0.888 57.212 58.100 0.000 0.000 1.042 481 Y CB 0.893 39.354 38.460 0.002 0.000 1.289 481 Y HN 0.713 nan 8.280 nan 0.000 0.471 482 K N 2.906 123.263 120.400 -0.072 0.000 2.316 482 K HA 0.438 4.789 4.320 0.051 0.000 0.289 482 K C -0.316 176.238 176.600 -0.076 0.000 1.070 482 K CA -0.615 55.605 56.287 -0.113 0.000 0.928 482 K CB -0.025 32.470 32.500 -0.008 0.000 1.039 482 K HN 0.884 nan 8.250 nan 0.000 0.480 483 R N 0.000 120.372 120.500 -0.214 0.000 2.786 483 R HA 0.000 4.371 4.340 0.051 0.000 0.208 483 R CA 0.000 56.067 56.100 -0.054 0.000 0.921 483 R CB 0.000 30.232 30.300 -0.114 0.000 0.687 483 R HN 0.000 nan 8.270 nan 0.000 0.535