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 1up4_1_B DATA FIRST_RESID 2 DATA SEQUENCE RIAVIGGGSS YTPELVKGLL DISEDVRIDE VIFYDIDEEK QKIVVDFVKR DATA SEQUENCE LVKDRFKVLI SDTFEGAVVD AKYVIFQFRP GGLKGRENDE GIPLKYGLIG DATA SEQUENCE QETTGVGGFS AALRAFPIVE EYVDTVRKTS NATIVNFTNP SGHITEFVRN DATA SEQUENCE YLEYEKFIGL CNVPINFIRE IAEXFSARLE DVFLKYYGLN HLSFIEKVFV DATA SEQUENCE KGEDVTEKVF ENLKLKXXXX XXEDFPTWFY DSVRLIVNPY LRYYLXEKKX DATA SEQUENCE FKKISTHELR AREVXKIEKE LFEKYRTAVE IPEEXXXXXX SXYSTAAAHL DATA SEQUENCE IRDLETDEGK IHIVNTRNNG SIENLPDDYV LEIPCYVRSG RVHTLSQGKG DATA SEQUENCE DHFALSFIHA VKXYERLTIE AYLKRSKKLA LKALLSHPLG PDVEDAKDLL DATA SEQUENCE EEILEANREY VKLG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.249 176.300 -0.085 0.000 0.893 2 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 2 R CB 0.000 30.246 30.300 -0.090 0.000 0.687 3 I N 3.371 123.861 120.570 -0.134 0.000 2.378 3 I HA 0.498 4.669 4.170 0.001 0.000 0.291 3 I C 0.224 176.229 176.117 -0.186 0.000 0.992 3 I CA -0.833 60.396 61.300 -0.118 0.000 1.154 3 I CB 1.907 39.808 38.000 -0.165 0.000 1.315 3 I HN 0.711 nan 8.210 nan 0.000 0.448 4 A N 6.433 129.169 122.820 -0.140 0.000 2.312 4 A HA 0.746 5.066 4.320 0.001 0.000 0.326 4 A C -0.617 176.900 177.584 -0.110 0.000 1.172 4 A CA -0.452 51.483 52.037 -0.170 0.000 0.821 4 A CB 1.181 20.081 19.000 -0.167 0.000 1.166 4 A HN 0.467 nan 8.150 nan 0.000 0.493 5 V N 4.547 124.369 119.914 -0.154 0.000 2.376 5 V HA 0.265 4.385 4.120 0.001 0.000 0.287 5 V C -0.696 175.529 176.094 0.218 0.000 1.015 5 V CA -0.430 61.885 62.300 0.024 0.000 0.834 5 V CB 1.182 32.950 31.823 -0.092 0.000 1.001 5 V HN 0.692 nan 8.190 nan 0.000 0.428 6 I N 4.229 125.014 120.570 0.359 0.000 2.297 6 I HA 0.580 4.751 4.170 0.001 0.000 0.291 6 I C 1.058 177.483 176.117 0.513 0.000 1.033 6 I CA -0.031 61.527 61.300 0.429 0.000 1.253 6 I CB 0.359 38.619 38.000 0.433 0.000 1.396 6 I HN 0.897 nan 8.210 nan 0.000 0.476 7 G N 4.307 113.336 108.800 0.381 0.000 2.427 7 G HA2 -0.138 3.823 3.960 0.001 0.000 0.193 7 G HA3 -0.138 3.823 3.960 0.001 0.000 0.193 7 G C 0.862 175.968 174.900 0.343 0.000 1.086 7 G CA -0.193 45.127 45.100 0.367 0.000 0.818 7 G HN 0.904 nan 8.290 nan 0.000 0.490 8 G N 0.270 109.266 108.800 0.327 0.000 2.462 8 G HA2 0.170 4.131 3.960 0.001 0.000 0.220 8 G HA3 0.170 4.131 3.960 0.001 0.000 0.220 8 G C 1.628 176.649 174.900 0.202 0.000 1.121 8 G CA 1.356 46.676 45.100 0.367 0.000 0.758 8 G HN 1.557 nan 8.290 nan 0.000 0.559 9 G N -0.005 108.916 108.800 0.202 0.000 2.956 9 G HA2 0.207 4.168 3.960 0.001 0.000 0.207 9 G HA3 0.207 4.168 3.960 0.001 0.000 0.207 9 G C 0.809 175.925 174.900 0.361 0.000 1.162 9 G CA 0.584 45.839 45.100 0.257 0.000 0.796 9 G HN 0.496 nan 8.290 nan 0.000 0.527 10 S N 0.476 116.356 115.700 0.300 0.000 2.549 10 S HA 0.165 4.636 4.470 0.001 0.000 0.286 10 S C 1.946 176.693 174.600 0.245 0.000 1.314 10 S CA 0.360 58.739 58.200 0.299 0.000 1.062 10 S CB 0.768 64.161 63.200 0.322 0.000 0.865 10 S HN 0.411 nan 8.310 nan 0.000 0.498 11 S N 4.116 119.932 115.700 0.194 0.000 2.547 11 S HA -0.045 4.426 4.470 0.001 0.000 0.235 11 S C 0.984 175.567 174.600 -0.027 0.000 0.980 11 S CA 0.510 58.746 58.200 0.060 0.000 0.941 11 S CB -0.508 62.696 63.200 0.007 0.000 0.763 11 S HN 0.842 nan 8.310 nan 0.000 0.532 12 Y N 2.259 122.620 120.300 0.102 0.000 2.523 12 Y HA 0.163 4.713 4.550 0.001 0.000 0.279 12 Y C 2.598 178.611 175.900 0.189 0.000 1.139 12 Y CA 0.121 58.276 58.100 0.092 0.000 1.296 12 Y CB -0.927 37.438 38.460 -0.158 0.000 1.045 12 Y HN 0.232 nan 8.280 nan 0.000 0.538 13 T N 1.033 115.745 114.554 0.263 0.000 2.665 13 T HA -0.181 4.169 4.350 0.001 0.000 0.268 13 T C -0.437 174.316 174.700 0.088 0.000 1.035 13 T CA 1.844 64.066 62.100 0.202 0.000 1.151 13 T CB -1.270 67.662 68.868 0.107 0.000 0.862 13 T HN 0.198 nan 8.240 nan 0.000 0.438 14 P HA -0.110 nan 4.420 nan 0.000 0.216 14 P C 1.642 178.940 177.300 -0.003 0.000 1.157 14 P CA 1.081 64.099 63.100 -0.137 0.000 0.880 14 P CB -0.045 31.573 31.700 -0.137 0.000 0.791 15 E N -0.806 119.464 120.200 0.117 0.000 2.077 15 E HA -0.168 4.182 4.350 0.001 0.000 0.193 15 E C 1.964 178.615 176.600 0.086 0.000 0.989 15 E CA 0.891 57.371 56.400 0.133 0.000 0.800 15 E CB -0.994 28.847 29.700 0.235 0.000 0.746 15 E HN 0.179 nan 8.360 nan 0.000 0.452 16 L N 0.779 122.069 121.223 0.111 0.000 2.012 16 L HA -0.159 4.182 4.340 0.001 0.000 0.210 16 L C 2.281 179.191 176.870 0.067 0.000 1.073 16 L CA 1.461 56.311 54.840 0.017 0.000 0.748 16 L CB -0.606 41.496 42.059 0.073 0.000 0.891 16 L HN -0.109 nan 8.230 nan 0.000 0.431 17 V N 0.191 120.174 119.914 0.114 0.000 2.407 17 V HA -0.279 3.841 4.120 0.001 0.000 0.248 17 V C 2.736 178.886 176.094 0.092 0.000 1.055 17 V CA 2.006 64.394 62.300 0.147 0.000 1.049 17 V CB -0.947 30.956 31.823 0.133 0.000 0.662 17 V HN 0.529 nan 8.190 nan 0.000 0.455 18 K N 0.573 120.991 120.400 0.029 0.000 2.044 18 K HA -0.215 4.106 4.320 0.001 0.000 0.210 18 K C 2.187 178.816 176.600 0.049 0.000 1.049 18 K CA 1.984 58.283 56.287 0.020 0.000 0.927 18 K CB -0.760 31.748 32.500 0.014 0.000 0.713 18 K HN 0.518 nan 8.250 nan 0.000 0.443 19 G N 1.532 110.360 108.800 0.046 0.000 2.440 19 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 19 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 19 G C 1.673 176.617 174.900 0.074 0.000 1.154 19 G CA 0.712 45.844 45.100 0.053 0.000 0.767 19 G HN 0.250 nan 8.290 nan 0.000 0.552 20 L N -0.153 121.121 121.223 0.085 0.000 2.083 20 L HA -0.010 4.331 4.340 0.001 0.000 0.209 20 L C 2.906 179.901 176.870 0.209 0.000 1.083 20 L CA 0.521 55.425 54.840 0.107 0.000 0.752 20 L CB -0.393 41.732 42.059 0.110 0.000 0.899 20 L HN 0.203 nan 8.230 nan 0.000 0.433 21 L N -0.637 120.716 121.223 0.217 0.000 2.093 21 L HA -0.210 4.131 4.340 0.001 0.000 0.208 21 L C 2.270 179.193 176.870 0.088 0.000 1.085 21 L CA 1.038 55.969 54.840 0.152 0.000 0.755 21 L CB -0.636 41.437 42.059 0.022 0.000 0.904 21 L HN 0.272 nan 8.230 nan 0.000 0.435 22 D N 0.570 121.013 120.400 0.071 0.000 2.117 22 D HA -0.181 4.460 4.640 0.001 0.000 0.197 22 D C 2.119 178.439 176.300 0.033 0.000 0.987 22 D CA 1.833 55.865 54.000 0.053 0.000 0.829 22 D CB -0.079 40.764 40.800 0.072 0.000 0.961 22 D HN 0.543 nan 8.370 nan 0.000 0.460 23 I N -0.265 120.323 120.570 0.030 0.000 3.059 23 I HA -0.066 4.105 4.170 0.001 0.000 0.270 23 I C 1.768 177.886 176.117 0.002 0.000 1.238 23 I CA 0.577 61.866 61.300 -0.018 0.000 1.478 23 I CB -0.235 37.732 38.000 -0.055 0.000 1.097 23 I HN -0.200 nan 8.210 nan 0.000 0.455 24 S N 0.162 115.895 115.700 0.054 0.000 2.595 24 S HA -0.008 4.463 4.470 0.001 0.000 0.235 24 S C 1.561 176.193 174.600 0.053 0.000 0.974 24 S CA 0.523 58.772 58.200 0.083 0.000 0.942 24 S CB -0.424 62.904 63.200 0.214 0.000 0.766 24 S HN 0.582 nan 8.310 nan 0.000 0.536 25 E N 1.282 121.498 120.200 0.026 0.000 2.276 25 E HA -0.020 4.331 4.350 0.001 0.000 0.193 25 E C 0.765 177.364 176.600 -0.001 0.000 0.983 25 E CA 0.712 57.119 56.400 0.013 0.000 0.861 25 E CB 0.023 29.727 29.700 0.007 0.000 0.817 25 E HN 0.700 nan 8.360 nan 0.000 0.485 26 D N -0.126 120.265 120.400 -0.015 0.000 2.346 26 D HA 0.030 4.671 4.640 0.001 0.000 0.206 26 D C 0.570 176.856 176.300 -0.023 0.000 1.001 26 D CA 0.226 54.211 54.000 -0.025 0.000 0.871 26 D CB 1.301 42.074 40.800 -0.045 0.000 0.943 26 D HN -0.097 nan 8.370 nan 0.000 0.518 27 V N 0.703 120.605 119.914 -0.020 0.000 2.841 27 V HA 0.231 4.352 4.120 0.001 0.000 0.310 27 V C -0.786 175.304 176.094 -0.006 0.000 1.090 27 V CA -1.140 61.148 62.300 -0.021 0.000 0.930 27 V CB 3.172 34.968 31.823 -0.045 0.000 1.014 27 V HN -0.066 nan 8.190 nan 0.000 0.425 28 R N 5.480 125.979 120.500 -0.001 0.000 2.316 28 R HA 0.520 4.861 4.340 0.001 0.000 0.314 28 R C -1.148 175.146 176.300 -0.010 0.000 1.069 28 R CA 0.310 56.415 56.100 0.008 0.000 0.959 28 R CB 0.209 30.515 30.300 0.009 0.000 0.987 28 R HN 0.616 nan 8.270 nan 0.000 0.446 29 I N 4.675 125.239 120.570 -0.009 0.000 2.439 29 I HA 0.192 4.363 4.170 0.001 0.000 0.285 29 I C -0.090 176.007 176.117 -0.034 0.000 1.021 29 I CA -0.705 60.538 61.300 -0.095 0.000 1.091 29 I CB 2.181 40.019 38.000 -0.270 0.000 1.242 29 I HN 0.753 nan 8.210 nan 0.000 0.439 30 D N 4.280 124.652 120.400 -0.045 0.000 2.259 30 D HA 0.008 4.649 4.640 0.001 0.000 0.216 30 D C 0.369 176.689 176.300 0.033 0.000 0.961 30 D CA 1.025 55.036 54.000 0.018 0.000 0.878 30 D CB 0.931 41.734 40.800 0.005 0.000 1.009 30 D HN 0.712 nan 8.370 nan 0.000 0.490 31 E N 0.229 120.384 120.200 -0.076 0.000 2.352 31 E HA 0.421 4.771 4.350 0.001 0.000 0.280 31 E C -1.588 174.889 176.600 -0.205 0.000 0.930 31 E CA -0.712 55.654 56.400 -0.056 0.000 0.765 31 E CB 2.270 31.968 29.700 -0.003 0.000 1.219 31 E HN -0.273 nan 8.360 nan 0.000 0.434 32 V N 3.959 123.771 119.914 -0.171 0.000 2.409 32 V HA 0.449 4.569 4.120 0.001 0.000 0.291 32 V C -0.178 175.772 176.094 -0.241 0.000 1.020 32 V CA -0.722 61.404 62.300 -0.289 0.000 0.848 32 V CB 1.388 33.019 31.823 -0.321 0.000 0.990 32 V HN 0.745 nan 8.190 nan 0.000 0.430 33 I N 4.773 125.137 120.570 -0.343 0.000 2.441 33 I HA 0.612 4.783 4.170 0.001 0.000 0.295 33 I C -1.332 174.564 176.117 -0.368 0.000 0.994 33 I CA -0.479 60.698 61.300 -0.205 0.000 1.144 33 I CB 1.460 39.402 38.000 -0.096 0.000 1.314 33 I HN 0.466 nan 8.210 nan 0.000 0.445 34 F N 6.978 126.981 119.950 0.087 0.000 2.480 34 F HA 0.451 4.978 4.527 0.001 0.000 0.329 34 F C -0.786 175.120 175.800 0.176 0.000 1.091 34 F CA -0.500 57.573 58.000 0.122 0.000 0.972 34 F CB 1.524 40.587 39.000 0.106 0.000 1.150 34 F HN 0.327 nan 8.300 nan 0.000 0.467 35 Y N 2.399 122.825 120.300 0.210 0.000 2.457 35 Y HA 0.530 5.080 4.550 0.001 0.000 0.343 35 Y C -1.552 174.452 175.900 0.172 0.000 0.994 35 Y CA -1.022 57.161 58.100 0.138 0.000 1.031 35 Y CB 1.437 39.916 38.460 0.032 0.000 1.246 35 Y HN 0.639 nan 8.280 nan 0.000 0.449 36 D N 4.877 124.822 120.400 -0.758 0.000 2.753 36 D HA 0.219 4.859 4.640 0.001 0.000 0.224 36 D C 0.580 176.494 176.300 -0.642 0.000 1.213 36 D CA -0.378 53.284 54.000 -0.564 0.000 0.833 36 D CB 1.863 42.588 40.800 -0.124 0.000 1.607 36 D HN 0.746 nan 8.370 nan 0.000 0.463 37 I N -1.324 119.028 120.570 -0.363 0.000 3.111 37 I HA 0.155 4.326 4.170 0.001 0.000 0.272 37 I C 0.473 176.548 176.117 -0.071 0.000 1.268 37 I CA 0.535 61.742 61.300 -0.155 0.000 1.467 37 I CB 0.149 38.135 38.000 -0.024 0.000 1.087 37 I HN -0.012 nan 8.210 nan 0.000 0.467 38 D N 2.214 122.576 120.400 -0.064 0.000 2.493 38 D HA 0.116 4.756 4.640 0.001 0.000 0.235 38 D C 0.989 177.278 176.300 -0.019 0.000 1.117 38 D CA -0.095 53.888 54.000 -0.027 0.000 0.930 38 D CB 0.662 41.452 40.800 -0.017 0.000 1.010 38 D HN 0.217 nan 8.370 nan 0.000 0.514 39 E N 1.437 121.629 120.200 -0.013 0.000 2.085 39 E HA -0.204 4.146 4.350 0.001 0.000 0.194 39 E C 1.031 177.646 176.600 0.025 0.000 0.994 39 E CA 1.075 57.480 56.400 0.008 0.000 0.801 39 E CB 0.431 30.144 29.700 0.021 0.000 0.743 39 E HN 0.587 nan 8.360 nan 0.000 0.453 40 E N 0.286 120.497 120.200 0.019 0.000 2.107 40 E HA -0.129 4.222 4.350 0.001 0.000 0.191 40 E C 2.064 178.693 176.600 0.047 0.000 0.982 40 E CA 0.542 56.958 56.400 0.027 0.000 0.809 40 E CB 0.138 29.844 29.700 0.011 0.000 0.756 40 E HN 0.043 nan 8.360 nan 0.000 0.459 41 K N 0.744 121.162 120.400 0.030 0.000 2.032 41 K HA -0.243 4.078 4.320 0.001 0.000 0.209 41 K C 2.256 178.983 176.600 0.212 0.000 1.048 41 K CA 1.483 57.815 56.287 0.076 0.000 0.927 41 K CB -0.071 32.419 32.500 -0.018 0.000 0.712 41 K HN 0.090 nan 8.250 nan 0.000 0.441 42 Q N 0.501 120.376 119.800 0.125 0.000 2.124 42 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 42 Q C 2.000 178.033 176.000 0.055 0.000 0.977 42 Q CA 1.263 57.122 55.803 0.093 0.000 0.850 42 Q CB 0.159 28.931 28.738 0.057 0.000 0.901 42 Q HN 0.067 nan 8.270 nan 0.000 0.429 43 K N 0.460 120.898 120.400 0.063 0.000 2.063 43 K HA -0.169 4.151 4.320 0.001 0.000 0.208 43 K C 1.965 178.600 176.600 0.058 0.000 1.048 43 K CA 1.171 57.487 56.287 0.049 0.000 0.928 43 K CB -0.260 32.270 32.500 0.051 0.000 0.713 43 K HN 0.275 nan 8.250 nan 0.000 0.442 44 I N 0.225 120.863 120.570 0.113 0.000 2.179 44 I HA -0.281 3.890 4.170 0.001 0.000 0.242 44 I C 2.263 178.435 176.117 0.091 0.000 1.088 44 I CA 0.884 62.270 61.300 0.143 0.000 1.357 44 I CB -0.195 37.971 38.000 0.277 0.000 1.051 44 I HN -0.135 nan 8.210 nan 0.000 0.409 45 V N -0.159 119.789 119.914 0.058 0.000 2.270 45 V HA -0.232 3.888 4.120 0.001 0.000 0.245 45 V C 2.349 178.342 176.094 -0.168 0.000 1.043 45 V CA 1.644 63.875 62.300 -0.115 0.000 1.014 45 V CB -0.555 31.194 31.823 -0.123 0.000 0.645 45 V HN 0.240 nan 8.190 nan 0.000 0.447 46 V N 0.174 119.968 119.914 -0.200 0.000 2.490 46 V HA -0.230 3.891 4.120 0.001 0.000 0.250 46 V C 2.271 178.286 176.094 -0.132 0.000 1.061 46 V CA 1.913 64.040 62.300 -0.288 0.000 1.064 46 V CB -0.768 30.873 31.823 -0.303 0.000 0.670 46 V HN 0.543 nan 8.190 nan 0.000 0.461 47 D N -0.258 120.119 120.400 -0.037 0.000 2.149 47 D HA -0.182 4.459 4.640 0.001 0.000 0.198 47 D C 1.880 178.212 176.300 0.054 0.000 0.990 47 D CA 1.298 55.307 54.000 0.015 0.000 0.839 47 D CB -0.212 40.616 40.800 0.046 0.000 0.948 47 D HN 0.475 nan 8.370 nan 0.000 0.460 48 F N 1.385 121.255 119.950 -0.134 0.000 2.163 48 F HA -0.107 4.421 4.527 0.000 0.000 0.297 48 F C 2.138 177.843 175.800 -0.159 0.000 1.094 48 F CA 0.558 58.468 58.000 -0.151 0.000 1.290 48 F CB -0.651 38.203 39.000 -0.243 0.000 1.017 48 F HN -0.238 nan 8.300 nan 0.000 0.483 49 V N 1.245 120.941 119.914 -0.363 0.000 2.287 49 V HA -0.348 3.772 4.120 0.001 0.000 0.248 49 V C 2.497 178.442 176.094 -0.248 0.000 1.053 49 V CA 2.322 64.383 62.300 -0.398 0.000 1.027 49 V CB -0.657 30.965 31.823 -0.334 0.000 0.646 49 V HN 0.289 nan 8.190 nan 0.000 0.447 50 K N -0.386 119.927 120.400 -0.146 0.000 2.152 50 K HA -0.175 4.146 4.320 0.001 0.000 0.206 50 K C 2.280 178.821 176.600 -0.099 0.000 1.048 50 K CA 1.377 57.610 56.287 -0.090 0.000 0.933 50 K CB -0.253 32.225 32.500 -0.037 0.000 0.721 50 K HN 0.464 nan 8.250 nan 0.000 0.447 51 R N 0.560 121.008 120.500 -0.088 0.000 2.115 51 R HA -0.019 4.321 4.340 0.001 0.000 0.226 51 R C 2.292 178.526 176.300 -0.110 0.000 1.100 51 R CA 0.822 56.889 56.100 -0.055 0.000 0.980 51 R CB -0.212 30.114 30.300 0.043 0.000 0.875 51 R HN 0.155 nan 8.270 nan 0.000 0.445 52 L N -0.157 120.933 121.223 -0.222 0.000 2.095 52 L HA -0.082 4.259 4.340 0.001 0.000 0.204 52 L C 2.294 179.040 176.870 -0.206 0.000 1.080 52 L CA 0.663 55.361 54.840 -0.237 0.000 0.759 52 L CB -0.257 41.573 42.059 -0.381 0.000 0.914 52 L HN -0.018 nan 8.230 nan 0.000 0.439 53 V N -0.621 119.149 119.914 -0.239 0.000 2.358 53 V HA -0.202 3.918 4.120 0.001 0.000 0.246 53 V C 1.072 177.007 176.094 -0.264 0.000 1.047 53 V CA 0.981 63.086 62.300 -0.327 0.000 1.035 53 V CB -0.486 31.087 31.823 -0.416 0.000 0.658 53 V HN 0.490 nan 8.190 nan 0.000 0.452 54 K N 0.408 120.702 120.400 -0.175 0.000 3.257 54 K HA -0.255 4.065 4.320 0.001 0.000 0.270 54 K C 0.109 176.636 176.600 -0.122 0.000 0.984 54 K CA 0.687 56.903 56.287 -0.119 0.000 0.739 54 K CB -1.391 31.053 32.500 -0.093 0.000 1.351 54 K HN 0.534 nan 8.250 nan 0.000 0.463 55 D N -1.876 118.445 120.400 -0.133 0.000 3.076 55 D HA -0.209 4.432 4.640 0.001 0.000 0.218 55 D C 0.869 177.100 176.300 -0.115 0.000 1.156 55 D CA 1.505 55.448 54.000 -0.096 0.000 0.921 55 D CB -0.437 40.335 40.800 -0.046 0.000 1.113 55 D HN 0.540 nan 8.370 nan 0.000 0.418 56 R N -0.688 119.675 120.500 -0.228 0.000 2.115 56 R HA 0.047 4.387 4.340 0.001 0.000 0.226 56 R C 1.053 177.288 176.300 -0.109 0.000 1.100 56 R CA 1.242 57.221 56.100 -0.201 0.000 0.980 56 R CB 0.146 30.293 30.300 -0.255 0.000 0.875 56 R HN 0.338 nan 8.270 nan 0.000 0.445 57 F N -2.595 117.359 119.950 0.006 0.000 2.715 57 F HA 0.496 5.024 4.527 0.002 0.000 0.318 57 F C -1.040 174.773 175.800 0.021 0.000 1.141 57 F CA -1.895 56.111 58.000 0.011 0.000 0.950 57 F CB 0.801 39.805 39.000 0.008 0.000 1.374 57 F HN -0.488 nan 8.300 nan 0.000 0.477 58 K N 1.404 122.024 120.400 0.365 0.000 2.276 58 K HA 0.570 4.891 4.320 0.001 0.000 0.283 58 K C -1.251 175.533 176.600 0.307 0.000 1.044 58 K CA -0.609 55.817 56.287 0.232 0.000 0.944 58 K CB 1.692 34.275 32.500 0.138 0.000 1.012 58 K HN 0.517 nan 8.250 nan 0.000 0.472 59 V N 5.978 126.040 119.914 0.247 0.000 2.347 59 V HA 0.371 4.492 4.120 0.001 0.000 0.280 59 V C -0.159 176.075 176.094 0.234 0.000 1.021 59 V CA -0.722 61.763 62.300 0.307 0.000 0.847 59 V CB 0.895 32.886 31.823 0.280 0.000 0.990 59 V HN 0.608 nan 8.190 nan 0.000 0.444 60 L N 5.506 126.883 121.223 0.257 0.000 2.370 60 L HA 0.674 5.014 4.340 0.001 0.000 0.266 60 L C -0.888 176.132 176.870 0.250 0.000 1.002 60 L CA -0.611 54.342 54.840 0.188 0.000 0.818 60 L CB 2.523 44.645 42.059 0.106 0.000 1.325 60 L HN 0.462 nan 8.230 nan 0.000 0.418 61 I N 0.953 121.636 120.570 0.188 0.000 2.441 61 I HA 0.357 4.528 4.170 0.001 0.000 0.295 61 I C -0.091 176.116 176.117 0.150 0.000 0.994 61 I CA -0.085 61.336 61.300 0.201 0.000 1.144 61 I CB 2.068 40.167 38.000 0.165 0.000 1.314 61 I HN 0.451 nan 8.210 nan 0.000 0.445 62 S N 3.391 119.195 115.700 0.173 0.000 2.475 62 S HA 0.311 4.781 4.470 0.001 0.000 0.298 62 S C 0.400 175.137 174.600 0.228 0.000 1.119 62 S CA -0.649 57.634 58.200 0.138 0.000 1.085 62 S CB 1.038 64.271 63.200 0.055 0.000 1.028 62 S HN 0.592 nan 8.310 nan 0.000 0.489 63 D N 2.240 122.737 120.400 0.162 0.000 2.277 63 D HA 0.073 4.713 4.640 0.001 0.000 0.208 63 D C 0.801 177.256 176.300 0.258 0.000 0.962 63 D CA 0.968 55.086 54.000 0.196 0.000 0.865 63 D CB 0.140 41.011 40.800 0.118 0.000 0.939 63 D HN 0.742 nan 8.370 nan 0.000 0.510 64 T N -3.069 111.537 114.554 0.087 0.000 2.916 64 T HA 0.281 4.632 4.350 0.001 0.000 0.292 64 T C 0.739 175.059 174.700 -0.634 0.000 1.055 64 T CA -0.916 61.114 62.100 -0.117 0.000 1.009 64 T CB 1.594 70.425 68.868 -0.061 0.000 1.118 64 T HN -0.156 nan 8.240 nan 0.000 0.497 65 F N 1.069 120.365 119.950 -1.089 0.000 2.069 65 F HA -0.028 4.500 4.527 0.001 0.000 0.298 65 F C 2.425 177.912 175.800 -0.522 0.000 1.113 65 F CA 2.045 59.377 58.000 -1.114 0.000 1.214 65 F CB -0.162 38.337 39.000 -0.834 0.000 0.978 65 F HN 0.886 nan 8.300 nan 0.000 0.474 66 E N -0.232 119.845 120.200 -0.205 0.000 2.085 66 E HA -0.180 4.171 4.350 0.001 0.000 0.194 66 E C 2.463 178.916 176.600 -0.244 0.000 0.994 66 E CA 1.280 57.572 56.400 -0.181 0.000 0.801 66 E CB -0.794 28.891 29.700 -0.024 0.000 0.743 66 E HN 0.533 nan 8.360 nan 0.000 0.453 67 G N 0.286 108.963 108.800 -0.204 0.000 2.450 67 G HA2 -0.291 3.670 3.960 0.001 0.000 0.220 67 G HA3 -0.291 3.670 3.960 0.001 0.000 0.220 67 G C 1.550 176.336 174.900 -0.191 0.000 1.130 67 G CA 0.956 45.965 45.100 -0.152 0.000 0.760 67 G HN 0.422 nan 8.290 nan 0.000 0.557 68 A N 0.263 122.897 122.820 -0.308 0.000 1.898 68 A HA 0.185 4.505 4.320 0.001 0.000 0.214 68 A C 2.565 179.954 177.584 -0.324 0.000 1.183 68 A CA 2.058 53.922 52.037 -0.289 0.000 0.622 68 A CB -0.504 18.309 19.000 -0.311 0.000 0.824 68 A HN 0.871 nan 8.150 nan 0.000 0.444 69 V N -3.218 116.414 119.914 -0.470 0.000 3.354 69 V HA 0.034 4.155 4.120 0.001 0.000 0.258 69 V C 1.991 177.951 176.094 -0.223 0.000 1.159 69 V CA 1.135 63.209 62.300 -0.377 0.000 1.125 69 V CB -0.519 30.994 31.823 -0.517 0.000 0.774 69 V HN 0.162 nan 8.190 nan 0.000 0.464 70 V N 1.467 121.265 119.914 -0.194 0.000 2.324 70 V HA -0.246 3.875 4.120 0.001 0.000 0.250 70 V C 1.735 177.772 176.094 -0.095 0.000 1.060 70 V CA 2.855 65.085 62.300 -0.118 0.000 1.042 70 V CB -0.375 31.392 31.823 -0.093 0.000 0.650 70 V HN 0.703 nan 8.190 nan 0.000 0.450 71 D N -0.227 120.113 120.400 -0.100 0.000 2.559 71 D HA 0.362 5.002 4.640 0.001 0.000 0.234 71 D C 0.195 176.435 176.300 -0.099 0.000 1.226 71 D CA 0.544 54.493 54.000 -0.085 0.000 0.830 71 D CB 0.581 41.340 40.800 -0.067 0.000 1.028 71 D HN 0.503 nan 8.370 nan 0.000 0.492 72 A N 0.565 123.314 122.820 -0.118 0.000 2.309 72 A HA 0.243 4.564 4.320 0.001 0.000 0.298 72 A C 1.275 178.764 177.584 -0.159 0.000 1.165 72 A CA -0.389 51.572 52.037 -0.128 0.000 0.821 72 A CB 1.499 20.418 19.000 -0.135 0.000 1.102 72 A HN -0.054 nan 8.150 nan 0.000 0.500 73 K N 0.507 120.786 120.400 -0.202 0.000 2.211 73 K HA 0.087 4.408 4.320 0.001 0.000 0.201 73 K C -0.910 175.279 176.600 -0.685 0.000 1.052 73 K CA 0.960 56.998 56.287 -0.416 0.000 0.973 73 K CB 0.053 32.285 32.500 -0.448 0.000 0.766 73 K HN 0.736 nan 8.250 nan 0.000 0.466 74 Y N -0.584 119.656 120.300 -0.100 0.000 2.477 74 Y HA 0.373 4.924 4.550 0.001 0.000 0.347 74 Y C -0.769 175.066 175.900 -0.108 0.000 0.981 74 Y CA -1.146 56.888 58.100 -0.110 0.000 1.033 74 Y CB 2.149 40.533 38.460 -0.126 0.000 1.245 74 Y HN -0.405 nan 8.280 nan 0.000 0.455 75 V N 4.868 124.806 119.914 0.039 0.000 2.483 75 V HA 0.440 4.560 4.120 0.001 0.000 0.297 75 V C -0.472 175.645 176.094 0.038 0.000 1.027 75 V CA -0.833 61.487 62.300 0.033 0.000 0.855 75 V CB 1.651 33.498 31.823 0.040 0.000 0.995 75 V HN 0.599 nan 8.190 nan 0.000 0.424 76 I N 5.209 125.861 120.570 0.137 0.000 2.312 76 I HA 0.397 4.568 4.170 0.001 0.000 0.290 76 I C -0.741 175.681 176.117 0.507 0.000 1.008 76 I CA -0.280 61.129 61.300 0.183 0.000 1.226 76 I CB 0.997 39.105 38.000 0.181 0.000 1.371 76 I HN 0.366 nan 8.210 nan 0.000 0.468 77 F N 5.468 125.545 119.950 0.212 0.000 2.421 77 F HA 0.242 4.770 4.527 0.001 0.000 0.358 77 F C 0.903 176.880 175.800 0.296 0.000 1.115 77 F CA -0.961 57.270 58.000 0.384 0.000 1.160 77 F CB 0.859 40.058 39.000 0.331 0.000 1.123 77 F HN 0.516 nan 8.300 nan 0.000 0.508 78 Q N 3.113 123.238 119.800 0.542 0.000 2.074 78 Q HA 0.246 4.587 4.340 0.001 0.000 0.265 78 Q C -1.041 175.150 176.000 0.318 0.000 0.855 78 Q CA -0.376 55.690 55.803 0.437 0.000 1.083 78 Q CB -0.214 28.874 28.738 0.583 0.000 1.260 78 Q HN 0.334 nan 8.270 nan 0.000 0.427 79 F N -0.653 119.465 119.950 0.280 0.000 2.408 79 F HA 0.697 5.225 4.527 0.001 0.000 0.325 79 F C -0.029 175.862 175.800 0.152 0.000 1.082 79 F CA -1.527 56.591 58.000 0.198 0.000 1.032 79 F CB 0.926 40.033 39.000 0.179 0.000 1.259 79 F HN -0.044 nan 8.300 nan 0.000 0.503 80 R N 1.859 122.504 120.500 0.242 0.000 2.352 80 R HA 0.435 4.776 4.340 0.001 0.000 0.304 80 R C -2.928 173.441 176.300 0.115 0.000 1.104 80 R CA -1.973 54.186 56.100 0.099 0.000 0.991 80 R CB 0.838 31.183 30.300 0.074 0.000 1.140 80 R HN 0.418 nan 8.270 nan 0.000 0.540 81 P HA 0.082 nan 4.420 nan 0.000 0.262 81 P C 0.446 177.569 177.300 -0.294 0.000 1.199 81 P CA 0.893 63.987 63.100 -0.009 0.000 0.763 81 P CB 1.027 32.711 31.700 -0.028 0.000 0.790 82 G N 2.574 111.131 108.800 -0.404 0.000 2.176 82 G HA2 -0.044 3.917 3.960 0.001 0.000 0.253 82 G HA3 -0.044 3.917 3.960 0.001 0.000 0.253 82 G C 0.689 175.489 174.900 -0.167 0.000 0.979 82 G CA 0.230 44.990 45.100 -0.566 0.000 0.641 82 G HN 0.984 nan 8.290 nan 0.000 0.530 83 G N -0.636 108.121 108.800 -0.072 0.000 2.601 83 G HA2 -0.168 3.793 3.960 0.001 0.000 0.261 83 G HA3 -0.168 3.793 3.960 0.001 0.000 0.261 83 G C 0.976 175.856 174.900 -0.034 0.000 1.289 83 G CA 0.392 45.482 45.100 -0.017 0.000 0.920 83 G HN 1.185 nan 8.290 nan 0.000 0.571 84 L N 0.402 121.614 121.223 -0.019 0.000 2.217 84 L HA 0.031 4.372 4.340 0.001 0.000 0.211 84 L C 2.979 179.832 176.870 -0.029 0.000 1.107 84 L CA 1.675 56.501 54.840 -0.022 0.000 0.783 84 L CB -0.390 41.659 42.059 -0.017 0.000 0.919 84 L HN 0.718 nan 8.230 nan 0.000 0.442 85 K N 0.744 121.128 120.400 -0.026 0.000 2.103 85 K HA -0.172 4.148 4.320 0.001 0.000 0.207 85 K C 1.983 178.561 176.600 -0.037 0.000 1.048 85 K CA 1.557 57.832 56.287 -0.021 0.000 0.930 85 K CB -0.238 32.261 32.500 -0.003 0.000 0.716 85 K HN 0.345 nan 8.250 nan 0.000 0.444 86 G N 1.162 109.919 108.800 -0.071 0.000 2.421 86 G HA2 -0.277 3.683 3.960 0.001 0.000 0.216 86 G HA3 -0.277 3.683 3.960 0.001 0.000 0.216 86 G C 1.607 176.455 174.900 -0.087 0.000 1.171 86 G CA 0.760 45.790 45.100 -0.116 0.000 0.775 86 G HN 0.343 nan 8.290 nan 0.000 0.543 87 R N 0.566 121.024 120.500 -0.071 0.000 2.091 87 R HA -0.124 4.216 4.340 0.001 0.000 0.238 87 R C 2.436 178.712 176.300 -0.039 0.000 1.136 87 R CA 1.936 58.005 56.100 -0.052 0.000 0.959 87 R CB -0.332 29.947 30.300 -0.035 0.000 0.856 87 R HN 0.566 nan 8.270 nan 0.000 0.437 88 E N -0.026 120.155 120.200 -0.032 0.000 2.077 88 E HA -0.215 4.136 4.350 0.001 0.000 0.193 88 E C 1.478 178.067 176.600 -0.019 0.000 0.989 88 E CA 1.410 57.796 56.400 -0.024 0.000 0.800 88 E CB -0.017 29.672 29.700 -0.019 0.000 0.746 88 E HN 0.359 nan 8.360 nan 0.000 0.452 89 N N 1.273 119.961 118.700 -0.019 0.000 2.104 89 N HA -0.156 4.584 4.740 0.001 0.000 0.190 89 N C 1.351 176.857 175.510 -0.008 0.000 1.024 89 N CA 1.552 54.597 53.050 -0.008 0.000 0.853 89 N CB -0.445 38.037 38.487 -0.009 0.000 1.008 89 N HN 0.285 nan 8.380 nan 0.000 0.424 90 D N 0.909 121.293 120.400 -0.027 0.000 2.149 90 D HA -0.127 4.513 4.640 0.001 0.000 0.198 90 D C 1.635 177.918 176.300 -0.028 0.000 0.990 90 D CA 1.027 55.011 54.000 -0.028 0.000 0.839 90 D CB -0.195 40.575 40.800 -0.049 0.000 0.948 90 D HN 0.487 nan 8.370 nan 0.000 0.460 91 E N -0.201 119.980 120.200 -0.032 0.000 2.170 91 E HA 0.050 4.401 4.350 0.001 0.000 0.191 91 E C 2.153 178.741 176.600 -0.020 0.000 0.981 91 E CA 0.699 57.075 56.400 -0.039 0.000 0.830 91 E CB 0.014 29.689 29.700 -0.042 0.000 0.775 91 E HN 0.261 nan 8.360 nan 0.000 0.470 92 G N 0.920 109.716 108.800 -0.007 0.000 2.411 92 G HA2 -0.147 3.813 3.960 0.001 0.000 0.213 92 G HA3 -0.147 3.813 3.960 0.001 0.000 0.213 92 G C 1.576 176.498 174.900 0.038 0.000 1.166 92 G CA 0.145 45.247 45.100 0.005 0.000 0.802 92 G HN 0.055 nan 8.290 nan 0.000 0.533 93 I N 1.516 122.120 120.570 0.056 0.000 2.179 93 I HA -0.083 4.088 4.170 0.001 0.000 0.242 93 I C -0.312 175.926 176.117 0.201 0.000 1.088 93 I CA 0.996 62.364 61.300 0.114 0.000 1.357 93 I CB -0.527 37.536 38.000 0.104 0.000 1.051 93 I HN 0.150 nan 8.210 nan 0.000 0.409 94 P HA -0.114 nan 4.420 nan 0.000 0.223 94 P C 1.685 179.145 177.300 0.267 0.000 1.151 94 P CA 0.831 64.048 63.100 0.195 0.000 0.787 94 P CB 0.081 31.818 31.700 0.061 0.000 0.788 95 L N 0.394 121.738 121.223 0.202 0.000 2.042 95 L HA -0.195 4.146 4.340 0.001 0.000 0.210 95 L C 1.940 178.949 176.870 0.231 0.000 1.076 95 L CA 1.976 56.969 54.840 0.255 0.000 0.749 95 L CB -1.543 40.563 42.059 0.079 0.000 0.893 95 L HN 0.032 nan 8.230 nan 0.000 0.432 96 K N -1.874 118.563 120.400 0.062 0.000 2.360 96 K HA -0.175 4.146 4.320 0.001 0.000 0.201 96 K C 1.266 177.680 176.600 -0.311 0.000 1.046 96 K CA 1.311 57.501 56.287 -0.160 0.000 0.940 96 K CB -0.333 31.966 32.500 -0.336 0.000 0.748 96 K HN 0.325 nan 8.250 nan 0.000 0.465 97 Y N -0.050 120.264 120.300 0.024 0.000 2.458 97 Y HA 0.245 4.796 4.550 0.001 0.000 0.256 97 Y C 1.232 177.068 175.900 -0.106 0.000 1.159 97 Y CA -0.098 57.982 58.100 -0.034 0.000 1.261 97 Y CB 0.829 39.266 38.460 -0.039 0.000 1.119 97 Y HN 0.187 nan 8.280 nan 0.000 0.524 98 G N 0.743 109.518 108.800 -0.043 0.000 2.160 98 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 98 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 98 G C -0.658 173.949 174.900 -0.488 0.000 1.022 98 G CA -0.233 44.552 45.100 -0.524 0.000 0.741 98 G HN 0.123 nan 8.290 nan 0.000 0.508 99 L N 0.462 121.655 121.223 -0.050 0.000 2.334 99 L HA 0.630 4.970 4.340 0.001 0.000 0.273 99 L C 0.802 177.784 176.870 0.187 0.000 1.013 99 L CA -1.526 53.321 54.840 0.012 0.000 0.816 99 L CB 1.396 43.461 42.059 0.010 0.000 1.278 99 L HN 0.101 nan 8.230 nan 0.000 0.431 100 I N 2.262 122.892 120.570 0.100 0.000 2.662 100 I HA 0.090 4.261 4.170 0.001 0.000 0.285 100 I C 0.883 176.979 176.117 -0.035 0.000 1.161 100 I CA 0.412 61.757 61.300 0.075 0.000 1.415 100 I CB 0.114 38.089 38.000 -0.042 0.000 1.385 100 I HN 0.654 nan 8.210 nan 0.000 0.552 101 G N 7.214 115.998 108.800 -0.027 0.000 2.428 101 G HA2 0.427 4.388 3.960 0.001 0.000 0.320 101 G HA3 0.427 4.388 3.960 0.001 0.000 0.320 101 G C -0.469 174.344 174.900 -0.145 0.000 1.098 101 G CA -0.269 44.789 45.100 -0.070 0.000 0.984 101 G HN 0.567 nan 8.290 nan 0.000 0.444 102 Q N 1.520 121.207 119.800 -0.189 0.000 2.340 102 Q HA 0.136 4.476 4.340 0.001 0.000 0.276 102 Q C 0.630 176.540 176.000 -0.150 0.000 1.048 102 Q CA -0.679 54.986 55.803 -0.230 0.000 0.832 102 Q CB 2.149 30.584 28.738 -0.504 0.000 1.373 102 Q HN 0.743 nan 8.270 nan 0.000 0.409 103 E N 0.936 121.077 120.200 -0.099 0.000 2.114 103 E HA -0.236 4.115 4.350 0.001 0.000 0.199 103 E C 0.735 177.282 176.600 -0.087 0.000 1.008 103 E CA 2.483 58.840 56.400 -0.072 0.000 0.810 103 E CB 0.448 30.127 29.700 -0.035 0.000 0.739 103 E HN 0.730 nan 8.360 nan 0.000 0.456 104 T N -3.680 110.794 114.554 -0.133 0.000 3.043 104 T HA 0.191 4.542 4.350 0.001 0.000 0.272 104 T C 0.326 174.976 174.700 -0.083 0.000 0.990 104 T CA -0.365 61.651 62.100 -0.140 0.000 0.897 104 T CB 0.881 69.533 68.868 -0.360 0.000 1.111 104 T HN -0.146 nan 8.240 nan 0.000 0.529 105 T N 1.790 116.278 114.554 -0.111 0.000 2.824 105 T HA 0.658 5.009 4.350 0.001 0.000 0.282 105 T C 0.659 175.232 174.700 -0.212 0.000 0.993 105 T CA 0.343 62.403 62.100 -0.066 0.000 0.967 105 T CB 1.123 69.967 68.868 -0.039 0.000 0.960 105 T HN 0.816 nan 8.240 nan 0.000 0.441 106 G N 1.965 110.557 108.800 -0.346 0.000 2.562 106 G HA2 -0.245 3.716 3.960 0.001 0.000 0.250 106 G HA3 -0.245 3.716 3.960 0.001 0.000 0.250 106 G C 1.040 175.634 174.900 -0.509 0.000 1.269 106 G CA -0.159 44.437 45.100 -0.839 0.000 0.919 106 G HN 0.673 nan 8.290 nan 0.000 0.574 107 V N 1.766 121.444 119.914 -0.394 0.000 2.380 107 V HA -0.126 3.995 4.120 0.001 0.000 0.251 107 V C 3.209 179.304 176.094 0.001 0.000 1.063 107 V CA 3.533 65.733 62.300 -0.166 0.000 1.055 107 V CB -1.294 30.428 31.823 -0.168 0.000 0.657 107 V HN 1.543 nan 8.190 nan 0.000 0.455 108 G N -0.184 108.577 108.800 -0.066 0.000 2.418 108 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 108 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 108 G C 1.585 176.482 174.900 -0.005 0.000 1.158 108 G CA 0.885 45.964 45.100 -0.035 0.000 0.771 108 G HN 0.604 nan 8.290 nan 0.000 0.545 109 G N 0.122 108.930 108.800 0.013 0.000 2.448 109 G HA2 -0.094 3.866 3.960 0.001 0.000 0.218 109 G HA3 -0.094 3.866 3.960 0.001 0.000 0.218 109 G C 1.522 176.524 174.900 0.170 0.000 1.135 109 G CA 0.731 45.879 45.100 0.079 0.000 0.784 109 G HN 0.377 nan 8.290 nan 0.000 0.543 110 F N 2.941 122.956 119.950 0.108 0.000 2.075 110 F HA -0.177 4.351 4.527 0.001 0.000 0.297 110 F C 2.989 178.764 175.800 -0.042 0.000 1.113 110 F CA 2.219 60.315 58.000 0.159 0.000 1.218 110 F CB -0.357 38.762 39.000 0.199 0.000 0.984 110 F HN 0.235 nan 8.300 nan 0.000 0.472 111 S N 0.735 116.426 115.700 -0.015 0.000 2.383 111 S HA -0.107 4.364 4.470 0.001 0.000 0.227 111 S C 2.263 176.695 174.600 -0.279 0.000 1.026 111 S CA 0.813 58.904 58.200 -0.181 0.000 0.981 111 S CB -1.236 61.958 63.200 -0.011 0.000 0.818 111 S HN 0.499 nan 8.310 nan 0.000 0.472 112 A N 2.285 124.979 122.820 -0.210 0.000 1.908 112 A HA 0.208 4.529 4.320 0.001 0.000 0.218 112 A C 2.581 179.914 177.584 -0.418 0.000 1.181 112 A CA 2.001 53.889 52.037 -0.249 0.000 0.627 112 A CB -1.580 17.330 19.000 -0.150 0.000 0.818 112 A HN 0.937 nan 8.150 nan 0.000 0.445 113 A N -0.230 122.262 122.820 -0.547 0.000 1.877 113 A HA -0.055 4.265 4.320 0.001 0.000 0.216 113 A C 2.154 178.813 177.584 -1.542 0.000 1.186 113 A CA 1.485 52.868 52.037 -1.090 0.000 0.620 113 A CB -0.661 17.646 19.000 -1.155 0.000 0.822 113 A HN 0.477 nan 8.150 nan 0.000 0.443 114 L N -1.272 119.292 121.223 -1.099 0.000 2.127 114 L HA -0.207 4.134 4.340 0.001 0.000 0.211 114 L C 2.859 179.372 176.870 -0.595 0.000 1.089 114 L CA 1.514 55.845 54.840 -0.848 0.000 0.757 114 L CB -0.473 41.216 42.059 -0.616 0.000 0.899 114 L HN 0.402 nan 8.230 nan 0.000 0.434 115 R N -0.529 119.680 120.500 -0.485 0.000 2.115 115 R HA -0.087 4.254 4.340 0.001 0.000 0.226 115 R C 2.334 178.465 176.300 -0.281 0.000 1.100 115 R CA 1.182 57.093 56.100 -0.315 0.000 0.980 115 R CB -0.135 29.948 30.300 -0.361 0.000 0.875 115 R HN 0.355 nan 8.270 nan 0.000 0.445 116 A N 0.453 123.032 122.820 -0.401 0.000 1.878 116 A HA -0.072 4.249 4.320 0.001 0.000 0.213 116 A C 1.692 179.198 177.584 -0.129 0.000 1.192 116 A CA 0.643 52.554 52.037 -0.211 0.000 0.619 116 A CB -0.485 18.392 19.000 -0.206 0.000 0.837 116 A HN 0.145 nan 8.150 nan 0.000 0.446 117 F N 0.648 120.288 119.950 -0.517 0.000 2.063 117 F HA -0.153 4.374 4.527 0.001 0.000 0.298 117 F C -0.231 175.330 175.800 -0.399 0.000 1.105 117 F CA 1.863 59.410 58.000 -0.753 0.000 1.215 117 F CB -2.250 35.708 39.000 -1.736 0.000 0.972 117 F HN 0.213 nan 8.300 nan 0.000 0.483 118 P HA -0.140 nan 4.420 nan 0.000 0.216 118 P C 2.128 179.406 177.300 -0.036 0.000 1.153 118 P CA 1.588 64.729 63.100 0.069 0.000 0.848 118 P CB -0.093 31.648 31.700 0.068 0.000 0.787 119 I N -0.547 119.941 120.570 -0.136 0.000 2.202 119 I HA -0.168 4.003 4.170 0.001 0.000 0.242 119 I C 2.448 178.267 176.117 -0.497 0.000 1.091 119 I CA 1.283 62.332 61.300 -0.419 0.000 1.368 119 I CB -0.760 37.004 38.000 -0.394 0.000 1.058 119 I HN -0.130 nan 8.210 nan 0.000 0.410 120 V N -0.522 119.356 119.914 -0.059 0.000 2.667 120 V HA -0.212 3.909 4.120 0.001 0.000 0.252 120 V C 2.157 178.358 176.094 0.177 0.000 1.065 120 V CA 1.835 64.251 62.300 0.194 0.000 1.083 120 V CB -0.332 31.788 31.823 0.495 0.000 0.692 120 V HN 0.468 nan 8.190 nan 0.000 0.468 121 E N 0.325 120.631 120.200 0.177 0.000 2.038 121 E HA -0.297 4.053 4.350 0.001 0.000 0.195 121 E C 2.273 178.896 176.600 0.038 0.000 1.000 121 E CA 1.852 58.333 56.400 0.135 0.000 0.803 121 E CB -0.339 29.511 29.700 0.250 0.000 0.750 121 E HN 0.817 nan 8.360 nan 0.000 0.448 122 E N -0.679 119.497 120.200 -0.041 0.000 2.070 122 E HA -0.241 4.110 4.350 0.001 0.000 0.197 122 E C 1.970 178.544 176.600 -0.044 0.000 1.004 122 E CA 1.410 57.760 56.400 -0.083 0.000 0.805 122 E CB -0.123 29.464 29.700 -0.189 0.000 0.744 122 E HN 0.358 nan 8.360 nan 0.000 0.451 123 Y N 0.060 120.194 120.300 -0.277 0.000 2.200 123 Y HA -0.136 4.415 4.550 0.001 0.000 0.290 123 Y C 2.474 178.437 175.900 0.105 0.000 1.137 123 Y CA 0.493 58.322 58.100 -0.452 0.000 1.163 123 Y CB -0.874 37.231 38.460 -0.591 0.000 0.988 123 Y HN -0.036 nan 8.280 nan 0.000 0.518 124 V N 0.227 120.323 119.914 0.302 0.000 2.343 124 V HA -0.280 3.841 4.120 0.001 0.000 0.247 124 V C 2.063 178.131 176.094 -0.043 0.000 1.051 124 V CA 2.169 64.520 62.300 0.084 0.000 1.036 124 V CB -0.635 31.164 31.823 -0.040 0.000 0.654 124 V HN 0.264 nan 8.190 nan 0.000 0.451 125 D N -0.318 120.092 120.400 0.017 0.000 2.104 125 D HA -0.184 4.456 4.640 0.001 0.000 0.194 125 D C 2.205 178.541 176.300 0.059 0.000 0.994 125 D CA 2.027 56.039 54.000 0.020 0.000 0.830 125 D CB -0.099 40.719 40.800 0.030 0.000 0.959 125 D HN 0.387 nan 8.370 nan 0.000 0.452 126 T N -0.786 113.846 114.554 0.131 0.000 2.746 126 T HA -0.118 4.232 4.350 0.001 0.000 0.267 126 T C 2.064 176.861 174.700 0.161 0.000 1.039 126 T CA 1.073 63.284 62.100 0.185 0.000 1.142 126 T CB -0.375 68.697 68.868 0.340 0.000 0.866 126 T HN -0.014 nan 8.240 nan 0.000 0.444 127 V N 1.560 121.589 119.914 0.191 0.000 2.343 127 V HA -0.174 3.947 4.120 0.001 0.000 0.247 127 V C 2.623 178.732 176.094 0.026 0.000 1.051 127 V CA 1.777 64.126 62.300 0.081 0.000 1.036 127 V CB -0.596 31.259 31.823 0.054 0.000 0.654 127 V HN 0.384 nan 8.190 nan 0.000 0.451 128 R N 0.336 120.820 120.500 -0.025 0.000 2.120 128 R HA -0.161 4.180 4.340 0.001 0.000 0.234 128 R C 2.062 178.410 176.300 0.079 0.000 1.123 128 R CA 1.548 57.690 56.100 0.070 0.000 0.975 128 R CB -0.097 30.227 30.300 0.041 0.000 0.866 128 R HN 0.438 nan 8.270 nan 0.000 0.446 129 K N -0.475 119.957 120.400 0.054 0.000 2.444 129 K HA 0.016 4.337 4.320 0.001 0.000 0.193 129 K C 1.086 177.705 176.600 0.033 0.000 1.024 129 K CA 1.017 57.330 56.287 0.044 0.000 1.077 129 K CB 0.722 33.246 32.500 0.041 0.000 0.833 129 K HN 0.406 nan 8.250 nan 0.000 0.517 130 T N -2.976 111.596 114.554 0.031 0.000 3.257 130 T HA -0.037 4.314 4.350 0.001 0.000 0.176 130 T C 1.883 176.584 174.700 0.001 0.000 0.892 130 T CA 0.325 62.429 62.100 0.008 0.000 1.147 130 T CB -0.352 68.510 68.868 -0.009 0.000 1.840 130 T HN 0.008 nan 8.240 nan 0.000 0.375 131 S N 1.187 116.880 115.700 -0.011 0.000 2.496 131 S HA 0.106 4.577 4.470 0.001 0.000 0.224 131 S C 1.080 175.678 174.600 -0.003 0.000 0.996 131 S CA 0.389 58.573 58.200 -0.028 0.000 0.927 131 S CB -0.979 62.183 63.200 -0.063 0.000 0.774 131 S HN 0.603 nan 8.310 nan 0.000 0.524 132 N N 1.772 120.505 118.700 0.055 0.000 2.714 132 N HA -0.158 4.582 4.740 0.001 0.000 0.252 132 N C 0.079 175.642 175.510 0.089 0.000 1.014 132 N CA 0.716 53.843 53.050 0.129 0.000 0.735 132 N CB -1.295 37.242 38.487 0.084 0.000 0.924 132 N HN 0.776 nan 8.380 nan 0.000 0.540 133 A N -0.068 122.789 122.820 0.062 0.000 2.332 133 A HA 0.402 4.723 4.320 0.001 0.000 0.258 133 A C 0.690 178.291 177.584 0.029 0.000 1.087 133 A CA 0.118 52.130 52.037 -0.043 0.000 0.802 133 A CB 0.444 19.392 19.000 -0.086 0.000 1.042 133 A HN 0.248 nan 8.150 nan 0.000 0.489 134 T N 1.737 116.229 114.554 -0.104 0.000 2.834 134 T HA 0.357 4.708 4.350 0.001 0.000 0.298 134 T C 0.059 174.746 174.700 -0.022 0.000 0.966 134 T CA 0.682 62.765 62.100 -0.027 0.000 1.141 134 T CB -0.385 68.472 68.868 -0.018 0.000 0.905 134 T HN 0.350 nan 8.240 nan 0.000 0.535 135 I N 3.756 124.285 120.570 -0.068 0.000 2.315 135 I HA 0.299 4.470 4.170 0.001 0.000 0.291 135 I C -0.148 175.639 176.117 -0.550 0.000 1.006 135 I CA -0.798 60.291 61.300 -0.351 0.000 1.265 135 I CB 1.337 39.000 38.000 -0.563 0.000 1.387 135 I HN 0.256 nan 8.210 nan 0.000 0.475 136 V N 5.616 125.248 119.914 -0.471 0.000 2.370 136 V HA 0.273 4.393 4.120 0.001 0.000 0.279 136 V C -0.140 175.563 176.094 -0.652 0.000 1.029 136 V CA -0.643 61.332 62.300 -0.541 0.000 0.870 136 V CB 1.345 32.926 31.823 -0.403 0.000 0.984 136 V HN 0.729 nan 8.190 nan 0.000 0.451 137 N N 2.871 121.125 118.700 -0.742 0.000 2.408 137 N HA 0.514 5.255 4.740 0.001 0.000 0.280 137 N C -0.165 175.081 175.510 -0.439 0.000 1.002 137 N CA -0.464 52.297 53.050 -0.481 0.000 0.907 137 N CB 1.104 39.369 38.487 -0.370 0.000 1.161 137 N HN 0.407 nan 8.380 nan 0.000 0.488 138 F N 0.098 120.112 119.950 0.105 0.000 2.712 138 F HA 0.274 4.802 4.527 0.001 0.000 0.297 138 F C 0.998 176.834 175.800 0.059 0.000 1.114 138 F CA -0.154 57.912 58.000 0.110 0.000 1.305 138 F CB -0.272 38.842 39.000 0.191 0.000 1.086 138 F HN 0.305 nan 8.300 nan 0.000 0.599 139 T N 2.944 117.598 114.554 0.166 0.000 2.849 139 T HA -0.089 4.262 4.350 0.001 0.000 0.289 139 T C 0.331 175.065 174.700 0.056 0.000 1.010 139 T CA 0.300 62.374 62.100 -0.045 0.000 1.161 139 T CB -0.192 68.434 68.868 -0.404 0.000 0.989 139 T HN 0.011 nan 8.240 nan 0.000 0.523 140 N N 4.153 122.874 118.700 0.034 0.000 2.524 140 N HA 0.310 5.050 4.740 0.001 0.000 0.283 140 N C -2.530 172.988 175.510 0.013 0.000 1.142 140 N CA -1.649 51.442 53.050 0.067 0.000 0.984 140 N CB 1.234 39.762 38.487 0.068 0.000 1.155 140 N HN 0.305 nan 8.380 nan 0.000 0.467 141 P HA 0.163 nan 4.420 nan 0.000 0.287 141 P C 0.544 177.981 177.300 0.229 0.000 1.294 141 P CA -0.243 62.953 63.100 0.160 0.000 0.776 141 P CB 1.214 33.043 31.700 0.216 0.000 0.889 142 S N 3.355 119.195 115.700 0.234 0.000 2.356 142 S HA -0.107 4.363 4.470 0.001 0.000 0.223 142 S C 2.094 176.860 174.600 0.277 0.000 1.032 142 S CA 2.007 60.353 58.200 0.243 0.000 1.005 142 S CB -1.113 62.203 63.200 0.193 0.000 0.867 142 S HN 0.562 nan 8.310 nan 0.000 0.449 143 G N -0.387 108.563 108.800 0.251 0.000 2.402 143 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 143 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 143 G C 1.358 176.454 174.900 0.327 0.000 1.162 143 G CA 1.039 46.289 45.100 0.250 0.000 0.777 143 G HN 0.755 nan 8.290 nan 0.000 0.539 144 H N -0.077 119.135 119.070 0.236 0.000 2.353 144 H HA 0.033 4.589 4.556 0.001 0.000 0.300 144 H C 2.633 178.151 175.328 0.316 0.000 1.090 144 H CA 0.867 57.069 56.048 0.256 0.000 1.327 144 H CB 0.030 29.945 29.762 0.255 0.000 1.383 144 H HN 0.343 nan 8.280 nan 0.000 0.508 145 I N 0.153 120.983 120.570 0.433 0.000 2.226 145 I HA -0.267 3.903 4.170 0.001 0.000 0.245 145 I C 2.372 178.669 176.117 0.301 0.000 1.100 145 I CA 1.498 63.048 61.300 0.416 0.000 1.374 145 I CB -0.197 38.055 38.000 0.420 0.000 1.057 145 I HN 0.321 nan 8.210 nan 0.000 0.413 146 T N -0.332 114.438 114.554 0.359 0.000 2.746 146 T HA -0.239 4.112 4.350 0.001 0.000 0.267 146 T C 1.775 176.591 174.700 0.195 0.000 1.039 146 T CA 1.667 63.958 62.100 0.318 0.000 1.142 146 T CB -0.262 68.835 68.868 0.382 0.000 0.866 146 T HN 0.305 nan 8.240 nan 0.000 0.444 147 E N 0.786 121.139 120.200 0.255 0.000 2.097 147 E HA -0.170 4.181 4.350 0.001 0.000 0.196 147 E C 1.735 178.505 176.600 0.283 0.000 1.000 147 E CA 1.219 57.772 56.400 0.255 0.000 0.804 147 E CB -0.521 29.352 29.700 0.288 0.000 0.740 147 E HN 0.485 nan 8.360 nan 0.000 0.454 148 F N 0.022 119.993 119.950 0.036 0.000 2.084 148 F HA -0.105 4.423 4.527 0.001 0.000 0.296 148 F C 2.036 177.789 175.800 -0.080 0.000 1.111 148 F CA 1.456 59.383 58.000 -0.121 0.000 1.224 148 F CB -0.717 37.982 39.000 -0.503 0.000 0.991 148 F HN -0.029 nan 8.300 nan 0.000 0.471 149 V N 1.256 120.906 119.914 -0.440 0.000 2.358 149 V HA -0.227 3.894 4.120 0.001 0.000 0.246 149 V C 2.642 178.572 176.094 -0.273 0.000 1.047 149 V CA 1.879 63.817 62.300 -0.602 0.000 1.035 149 V CB -0.705 30.462 31.823 -1.093 0.000 0.658 149 V HN 0.235 nan 8.190 nan 0.000 0.452 150 R N 0.479 120.909 120.500 -0.116 0.000 2.090 150 R HA -0.003 4.338 4.340 0.001 0.000 0.228 150 R C 1.650 177.921 176.300 -0.048 0.000 1.110 150 R CA 1.038 57.124 56.100 -0.023 0.000 0.973 150 R CB -0.635 29.695 30.300 0.051 0.000 0.869 150 R HN 0.493 nan 8.270 nan 0.000 0.440 151 N N -1.057 117.619 118.700 -0.040 0.000 2.250 151 N HA 0.058 4.799 4.740 0.001 0.000 0.190 151 N C 0.749 176.006 175.510 -0.421 0.000 1.116 151 N CA 0.442 53.383 53.050 -0.181 0.000 0.881 151 N CB 0.429 38.823 38.487 -0.154 0.000 1.006 151 N HN 0.218 nan 8.380 nan 0.000 0.491 152 Y N -0.219 119.996 120.300 -0.142 0.000 2.736 152 Y HA 0.342 4.893 4.550 0.001 0.000 0.272 152 Y C 1.822 177.583 175.900 -0.232 0.000 1.118 152 Y CA -0.029 57.981 58.100 -0.149 0.000 1.248 152 Y CB 0.252 38.669 38.460 -0.071 0.000 1.437 152 Y HN -0.163 nan 8.280 nan 0.000 0.481 153 L N 0.190 121.254 121.223 -0.265 0.000 2.395 153 L HA -0.030 4.311 4.340 0.001 0.000 0.218 153 L C 0.129 176.935 176.870 -0.106 0.000 1.130 153 L CA 0.817 55.506 54.840 -0.251 0.000 0.826 153 L CB -0.398 41.404 42.059 -0.429 0.000 0.941 153 L HN 0.258 nan 8.230 nan 0.000 0.451 154 E N -0.330 119.811 120.200 -0.098 0.000 2.228 154 E HA -0.292 4.059 4.350 0.001 0.000 0.213 154 E C -0.536 176.081 176.600 0.028 0.000 1.282 154 E CA 0.316 56.687 56.400 -0.048 0.000 0.707 154 E CB -1.174 28.494 29.700 -0.053 0.000 1.150 154 E HN 0.349 nan 8.360 nan 0.000 0.362 155 Y N 0.047 120.288 120.300 -0.098 0.000 2.369 155 Y HA 0.212 4.763 4.550 0.001 0.000 0.337 155 Y C 1.056 176.954 175.900 -0.003 0.000 0.961 155 Y CA -0.378 57.696 58.100 -0.042 0.000 1.186 155 Y CB 0.904 39.347 38.460 -0.030 0.000 1.139 155 Y HN 0.159 nan 8.280 nan 0.000 0.494 156 E N 3.387 123.370 120.200 -0.363 0.000 2.106 156 E HA -0.138 4.213 4.350 0.001 0.000 0.192 156 E C 0.259 176.722 176.600 -0.229 0.000 0.984 156 E CA 0.893 57.150 56.400 -0.239 0.000 0.806 156 E CB 0.253 29.820 29.700 -0.221 0.000 0.750 156 E HN 0.536 nan 8.360 nan 0.000 0.458 157 K N 0.605 120.713 120.400 -0.486 0.000 2.737 157 K HA 0.105 4.426 4.320 0.001 0.000 0.251 157 K C -1.139 175.519 176.600 0.096 0.000 1.280 157 K CA -0.104 56.053 56.287 -0.218 0.000 1.219 157 K CB -0.179 32.171 32.500 -0.249 0.000 1.587 157 K HN 0.026 nan 8.250 nan 0.000 0.279 158 F N 1.687 121.635 119.950 -0.003 0.000 2.577 158 F HA 0.432 4.960 4.527 0.001 0.000 0.344 158 F C -0.916 174.877 175.800 -0.012 0.000 1.145 158 F CA -1.040 56.988 58.000 0.048 0.000 0.996 158 F CB 0.782 39.859 39.000 0.129 0.000 1.248 158 F HN -0.009 nan 8.300 nan 0.000 0.447 159 I N 5.412 125.800 120.570 -0.303 0.000 2.362 159 I HA 0.430 4.600 4.170 0.001 0.000 0.289 159 I C 0.577 176.514 176.117 -0.300 0.000 0.994 159 I CA -0.830 60.358 61.300 -0.186 0.000 1.158 159 I CB 1.604 39.501 38.000 -0.173 0.000 1.315 159 I HN 0.698 nan 8.210 nan 0.000 0.451 160 G N 6.334 115.088 108.800 -0.077 0.000 2.390 160 G HA2 0.540 4.500 3.960 0.001 0.000 0.270 160 G HA3 0.540 4.500 3.960 0.001 0.000 0.270 160 G C -0.929 173.918 174.900 -0.088 0.000 1.211 160 G CA -0.157 44.915 45.100 -0.047 0.000 0.842 160 G HN 0.303 nan 8.290 nan 0.000 0.519 161 L N 0.966 122.104 121.223 -0.142 0.000 2.323 161 L HA 0.820 5.160 4.340 0.001 0.000 0.265 161 L C -0.301 176.633 176.870 0.106 0.000 1.012 161 L CA -0.837 53.953 54.840 -0.083 0.000 0.820 161 L CB 2.163 44.029 42.059 -0.321 0.000 1.334 161 L HN 0.717 nan 8.230 nan 0.000 0.427 162 C N 1.181 120.573 119.300 0.153 0.000 3.285 162 C HA 0.399 4.860 4.460 0.001 0.000 0.325 162 C C 0.710 175.779 174.990 0.132 0.000 1.304 162 C CA -0.348 58.749 59.018 0.132 0.000 1.319 162 C CB 1.491 29.205 27.740 -0.043 0.000 1.640 162 C HN 1.018 nan 8.230 nan 0.000 0.477 163 N N 1.559 120.324 118.700 0.108 0.000 2.353 163 N HA -0.017 4.723 4.740 0.001 0.000 0.185 163 N C 1.126 176.693 175.510 0.096 0.000 1.098 163 N CA 0.904 54.014 53.050 0.100 0.000 0.872 163 N CB 0.364 38.892 38.487 0.068 0.000 0.970 163 N HN 0.675 nan 8.380 nan 0.000 0.467 164 V N -0.113 119.856 119.914 0.091 0.000 2.323 164 V HA 0.136 4.256 4.120 0.001 0.000 0.244 164 V C -0.761 175.418 176.094 0.143 0.000 1.041 164 V CA 1.060 63.442 62.300 0.137 0.000 1.025 164 V CB -1.212 30.703 31.823 0.153 0.000 0.656 164 V HN 0.088 nan 8.190 nan 0.000 0.451 165 P HA -0.153 nan 4.420 nan 0.000 0.214 165 P C 1.943 179.263 177.300 0.034 0.000 1.163 165 P CA 2.059 65.131 63.100 -0.046 0.000 0.889 165 P CB -0.200 31.353 31.700 -0.244 0.000 0.790 166 I N -0.818 119.770 120.570 0.031 0.000 2.361 166 I HA -0.200 3.970 4.170 0.001 0.000 0.251 166 I C 1.700 177.849 176.117 0.053 0.000 1.133 166 I CA 1.643 62.962 61.300 0.031 0.000 1.413 166 I CB -0.573 37.434 38.000 0.011 0.000 1.073 166 I HN -0.154 nan 8.210 nan 0.000 0.424 167 N N 0.007 118.760 118.700 0.088 0.000 2.142 167 N HA -0.205 4.536 4.740 0.001 0.000 0.186 167 N C 1.870 177.440 175.510 0.100 0.000 1.023 167 N CA 1.455 54.559 53.050 0.090 0.000 0.852 167 N CB -0.546 38.009 38.487 0.113 0.000 0.998 167 N HN 0.408 nan 8.380 nan 0.000 0.424 168 F N 1.856 121.827 119.950 0.036 0.000 2.102 168 F HA -0.014 4.513 4.527 0.001 0.000 0.298 168 F C 2.207 178.023 175.800 0.027 0.000 1.105 168 F CA 0.952 58.975 58.000 0.038 0.000 1.239 168 F CB -0.296 38.743 39.000 0.066 0.000 0.991 168 F HN -0.091 nan 8.300 nan 0.000 0.474 169 I N 0.049 120.682 120.570 0.104 0.000 2.163 169 I HA -0.360 3.811 4.170 0.001 0.000 0.243 169 I C 2.663 178.747 176.117 -0.054 0.000 1.085 169 I CA 1.795 63.111 61.300 0.027 0.000 1.347 169 I CB -0.549 37.478 38.000 0.044 0.000 1.044 169 I HN 0.090 nan 8.210 nan 0.000 0.408 170 R N 0.929 121.404 120.500 -0.042 0.000 2.096 170 R HA -0.230 4.110 4.340 0.001 0.000 0.235 170 R C 2.259 178.508 176.300 -0.086 0.000 1.127 170 R CA 1.734 57.807 56.100 -0.044 0.000 0.968 170 R CB -0.215 30.070 30.300 -0.024 0.000 0.861 170 R HN 0.386 nan 8.270 nan 0.000 0.440 171 E N 0.272 120.377 120.200 -0.159 0.000 2.038 171 E HA -0.216 4.135 4.350 0.001 0.000 0.195 171 E C 1.894 178.354 176.600 -0.234 0.000 1.000 171 E CA 1.466 57.734 56.400 -0.221 0.000 0.803 171 E CB 0.022 29.526 29.700 -0.328 0.000 0.750 171 E HN 0.318 nan 8.360 nan 0.000 0.448 172 I N 1.103 121.488 120.570 -0.309 0.000 2.226 172 I HA -0.236 3.934 4.170 0.001 0.000 0.245 172 I C 2.635 178.809 176.117 0.096 0.000 1.100 172 I CA 1.222 62.457 61.300 -0.108 0.000 1.374 172 I CB -1.520 36.393 38.000 -0.144 0.000 1.057 172 I HN 0.147 nan 8.210 nan 0.000 0.413 173 A N 1.087 123.923 122.820 0.028 0.000 1.892 173 A HA -0.201 4.119 4.320 0.001 0.000 0.218 173 A C 1.393 179.009 177.584 0.054 0.000 1.188 173 A CA 1.313 53.387 52.037 0.061 0.000 0.631 173 A CB -0.838 18.177 19.000 0.026 0.000 0.822 173 A HN 0.668 nan 8.150 nan 0.000 0.447 177 S N 0.532 116.295 115.700 0.105 0.000 3.711 177 S HA 0.067 4.537 4.470 0.001 0.000 0.374 177 S C 0.026 174.675 174.600 0.081 0.000 0.969 177 S CA 0.498 58.739 58.200 0.067 0.000 1.198 177 S CB -1.757 61.471 63.200 0.046 0.000 0.903 177 S HN 0.944 nan 8.310 nan 0.000 0.493 178 A N 0.807 123.680 122.820 0.089 0.000 2.479 178 A HA 0.828 5.148 4.320 0.001 0.000 0.296 178 A C 0.180 177.797 177.584 0.055 0.000 1.121 178 A CA -1.236 50.844 52.037 0.073 0.000 0.743 178 A CB 1.121 20.172 19.000 0.084 0.000 1.323 178 A HN 0.433 nan 8.150 nan 0.000 0.415 179 R N 0.037 120.564 120.500 0.046 0.000 2.637 179 R HA 0.291 4.632 4.340 0.001 0.000 0.269 179 R C 0.312 176.639 176.300 0.044 0.000 1.089 179 R CA -0.822 55.303 56.100 0.042 0.000 1.177 179 R CB 0.040 30.363 30.300 0.038 0.000 1.091 179 R HN 0.486 nan 8.270 nan 0.000 0.540 180 L N 1.678 122.927 121.223 0.044 0.000 2.012 180 L HA -0.218 4.122 4.340 0.001 0.000 0.210 180 L C 2.262 179.155 176.870 0.038 0.000 1.073 180 L CA 1.852 56.716 54.840 0.040 0.000 0.748 180 L CB -1.019 41.069 42.059 0.049 0.000 0.891 180 L HN 0.750 nan 8.230 nan 0.000 0.431 181 E N -1.439 118.783 120.200 0.038 0.000 2.418 181 E HA -0.171 4.180 4.350 0.001 0.000 0.197 181 E C 0.742 177.379 176.600 0.061 0.000 1.026 181 E CA 0.873 57.294 56.400 0.036 0.000 0.862 181 E CB -0.318 29.394 29.700 0.020 0.000 0.799 181 E HN 0.439 nan 8.360 nan 0.000 0.518 182 D N 1.149 121.583 120.400 0.056 0.000 2.363 182 D HA 0.008 4.649 4.640 0.001 0.000 0.220 182 D C 0.014 176.366 176.300 0.086 0.000 0.994 182 D CA 0.393 54.428 54.000 0.060 0.000 0.890 182 D CB 0.356 41.181 40.800 0.043 0.000 0.906 182 D HN 0.014 nan 8.370 nan 0.000 0.530 183 V N 1.386 121.360 119.914 0.099 0.000 2.370 183 V HA 0.325 4.445 4.120 0.001 0.000 0.279 183 V C -0.573 175.644 176.094 0.204 0.000 1.029 183 V CA -0.870 61.505 62.300 0.125 0.000 0.870 183 V CB 1.244 33.115 31.823 0.080 0.000 0.984 183 V HN -0.105 nan 8.190 nan 0.000 0.451 184 F N 6.003 126.021 119.950 0.113 0.000 2.518 184 F HA 0.763 5.290 4.527 0.001 0.000 0.323 184 F C -1.106 174.847 175.800 0.255 0.000 1.129 184 F CA -0.706 57.376 58.000 0.137 0.000 0.920 184 F CB 1.533 40.576 39.000 0.072 0.000 1.160 184 F HN 0.260 nan 8.300 nan 0.000 0.440 185 L N 5.080 126.143 121.223 -0.266 0.000 2.342 185 L HA 0.452 4.792 4.340 0.001 0.000 0.271 185 L C -0.538 176.326 176.870 -0.011 0.000 1.008 185 L CA -1.026 53.818 54.840 0.006 0.000 0.818 185 L CB 1.876 43.958 42.059 0.039 0.000 1.296 185 L HN 0.524 nan 8.230 nan 0.000 0.427 186 K N 2.491 123.023 120.400 0.220 0.000 2.263 186 K HA 0.287 4.608 4.320 0.001 0.000 0.282 186 K C -1.830 174.930 176.600 0.266 0.000 1.089 186 K CA -0.256 56.185 56.287 0.256 0.000 0.907 186 K CB 0.248 32.937 32.500 0.314 0.000 1.148 186 K HN 0.518 nan 8.250 nan 0.000 0.470 187 Y N 5.284 125.664 120.300 0.133 0.000 2.421 187 Y HA 0.356 4.907 4.550 0.001 0.000 0.339 187 Y C -1.723 174.293 175.900 0.195 0.000 0.996 187 Y CA -0.745 57.384 58.100 0.048 0.000 1.046 187 Y CB 1.152 39.590 38.460 -0.035 0.000 1.226 187 Y HN 0.552 nan 8.280 nan 0.000 0.445 188 Y N 2.475 122.750 120.300 -0.041 0.000 2.656 188 Y HA 0.931 5.482 4.550 0.001 0.000 0.334 188 Y C -0.381 175.557 175.900 0.065 0.000 1.179 188 Y CA -1.106 57.050 58.100 0.093 0.000 1.050 188 Y CB 1.212 39.737 38.460 0.108 0.000 1.308 188 Y HN 0.960 nan 8.280 nan 0.000 0.456 189 G N 0.363 109.331 108.800 0.280 0.000 2.340 189 G HA2 0.344 4.305 3.960 0.001 0.000 0.282 189 G HA3 0.344 4.305 3.960 0.001 0.000 0.282 189 G C -2.560 172.459 174.900 0.199 0.000 1.312 189 G CA -0.891 44.362 45.100 0.255 0.000 0.942 189 G HN 0.646 nan 8.290 nan 0.000 0.495 190 L N 1.190 122.502 121.223 0.149 0.000 2.365 190 L HA 0.510 4.851 4.340 0.001 0.000 0.267 190 L C 1.149 178.066 176.870 0.079 0.000 1.033 190 L CA -1.064 53.853 54.840 0.129 0.000 0.802 190 L CB 1.393 43.527 42.059 0.124 0.000 1.267 190 L HN 0.771 nan 8.230 nan 0.000 0.457 191 N N 0.597 119.347 118.700 0.084 0.000 2.412 191 N HA -0.087 4.654 4.740 0.001 0.000 0.258 191 N C -0.241 175.256 175.510 -0.022 0.000 1.236 191 N CA 0.243 53.288 53.050 -0.007 0.000 0.882 191 N CB 0.040 38.547 38.487 0.033 0.000 1.066 191 N HN 0.662 nan 8.380 nan 0.000 0.465 192 H N 0.582 119.615 119.070 -0.062 0.000 2.958 192 H HA -0.150 4.406 4.556 0.001 0.000 0.274 192 H C -0.411 174.874 175.328 -0.071 0.000 1.184 192 H CA 0.653 56.598 56.048 -0.172 0.000 1.143 192 H CB -0.868 28.619 29.762 -0.459 0.000 1.297 192 H HN 0.424 nan 8.280 nan 0.000 0.356 193 L N 1.282 122.474 121.223 -0.052 0.000 2.559 193 L HA 0.265 4.605 4.340 0.001 0.000 0.276 193 L C -0.201 176.442 176.870 -0.378 0.000 1.457 193 L CA 0.273 55.004 54.840 -0.181 0.000 0.708 193 L CB 0.322 42.360 42.059 -0.036 0.000 0.987 193 L HN 0.251 nan 8.230 nan 0.000 0.518 194 S N -0.933 114.390 115.700 -0.629 0.000 2.600 194 S HA 0.857 5.328 4.470 0.001 0.000 0.300 194 S C -0.900 172.977 174.600 -1.206 0.000 1.087 194 S CA -0.546 57.223 58.200 -0.719 0.000 0.965 194 S CB 2.592 65.486 63.200 -0.511 0.000 1.089 194 S HN 0.136 nan 8.310 nan 0.000 0.496 195 F N -0.061 119.431 119.950 -0.763 0.000 2.578 195 F HA 0.614 5.142 4.527 0.001 0.000 0.311 195 F C -0.413 174.900 175.800 -0.811 0.000 1.094 195 F CA -0.951 56.637 58.000 -0.686 0.000 0.923 195 F CB 1.689 40.300 39.000 -0.649 0.000 1.230 195 F HN 0.473 nan 8.300 nan 0.000 0.450 196 I N 1.923 122.273 120.570 -0.368 0.000 2.406 196 I HA 0.296 4.466 4.170 0.001 0.000 0.290 196 I C 0.486 176.539 176.117 -0.108 0.000 0.999 196 I CA -0.096 61.039 61.300 -0.275 0.000 1.124 196 I CB 2.111 39.892 38.000 -0.365 0.000 1.289 196 I HN 0.804 nan 8.210 nan 0.000 0.441 197 E N 3.840 124.046 120.200 0.010 0.000 2.330 197 E HA 0.166 4.517 4.350 0.001 0.000 0.200 197 E C -0.160 176.491 176.600 0.085 0.000 0.922 197 E CA 0.464 56.926 56.400 0.104 0.000 0.935 197 E CB 0.839 30.673 29.700 0.223 0.000 0.917 197 E HN 0.374 nan 8.360 nan 0.000 0.491 198 K N 0.037 120.481 120.400 0.074 0.000 2.501 198 K HA 0.383 4.703 4.320 0.001 0.000 0.252 198 K C -1.755 174.813 176.600 -0.054 0.000 0.934 198 K CA -0.497 55.786 56.287 -0.008 0.000 0.797 198 K CB 2.625 35.212 32.500 0.144 0.000 1.270 198 K HN -0.188 nan 8.250 nan 0.000 0.431 199 V N 4.139 123.887 119.914 -0.277 0.000 2.487 199 V HA 0.576 4.697 4.120 0.001 0.000 0.298 199 V C -1.220 174.617 176.094 -0.428 0.000 1.028 199 V CA -0.746 61.455 62.300 -0.164 0.000 0.860 199 V CB 1.036 32.819 31.823 -0.067 0.000 0.991 199 V HN 0.566 nan 8.190 nan 0.000 0.427 200 F N 3.263 123.246 119.950 0.056 0.000 2.507 200 F HA 0.720 5.248 4.527 0.001 0.000 0.325 200 F C -0.123 175.651 175.800 -0.043 0.000 1.116 200 F CA -0.923 57.088 58.000 0.019 0.000 0.930 200 F CB 2.195 41.261 39.000 0.111 0.000 1.146 200 F HN 0.160 nan 8.300 nan 0.000 0.447 201 V N 3.401 123.305 119.914 -0.017 0.000 2.483 201 V HA 0.303 4.423 4.120 0.001 0.000 0.297 201 V C -0.087 175.979 176.094 -0.047 0.000 1.027 201 V CA -1.601 60.633 62.300 -0.110 0.000 0.855 201 V CB 1.604 33.162 31.823 -0.442 0.000 0.995 201 V HN 0.760 nan 8.190 nan 0.000 0.424 202 K N 3.933 124.337 120.400 0.007 0.000 3.012 202 K HA -0.274 4.046 4.320 0.001 0.000 0.259 202 K C 1.169 177.777 176.600 0.012 0.000 0.989 202 K CA 0.749 57.041 56.287 0.009 0.000 0.728 202 K CB -1.364 31.138 32.500 0.002 0.000 1.260 202 K HN 1.536 nan 8.250 nan 0.000 0.480 203 G N 0.081 108.904 108.800 0.039 0.000 2.253 203 G HA2 -0.366 3.594 3.960 0.001 0.000 0.251 203 G HA3 -0.366 3.594 3.960 0.001 0.000 0.251 203 G C -0.070 174.912 174.900 0.137 0.000 0.998 203 G CA 0.482 45.601 45.100 0.032 0.000 0.621 203 G HN 0.520 nan 8.290 nan 0.000 0.524 204 E N 1.208 121.473 120.200 0.108 0.000 2.313 204 E HA 0.354 4.705 4.350 0.001 0.000 0.276 204 E C -0.769 175.891 176.600 0.100 0.000 1.031 204 E CA -0.590 55.864 56.400 0.090 0.000 0.857 204 E CB 0.464 30.159 29.700 -0.008 0.000 1.040 204 E HN 0.107 nan 8.360 nan 0.000 0.408 205 D N 4.215 124.652 120.400 0.061 0.000 2.344 205 D HA 0.011 4.652 4.640 0.001 0.000 0.253 205 D C 0.410 176.577 176.300 -0.222 0.000 1.255 205 D CA -0.091 53.757 54.000 -0.254 0.000 0.894 205 D CB 0.834 41.563 40.800 -0.118 0.000 1.067 205 D HN 0.282 nan 8.370 nan 0.000 0.492 206 V N 1.210 120.941 119.914 -0.305 0.000 3.319 206 V HA 0.097 4.218 4.120 0.001 0.000 0.317 206 V C 1.766 177.789 176.094 -0.118 0.000 1.411 206 V CA -0.170 62.010 62.300 -0.200 0.000 1.112 206 V CB -0.188 31.382 31.823 -0.422 0.000 1.031 206 V HN 0.331 nan 8.190 nan 0.000 0.448 207 T N 1.109 115.554 114.554 -0.182 0.000 2.624 207 T HA -0.284 4.066 4.350 0.001 0.000 0.268 207 T C 1.677 176.393 174.700 0.026 0.000 1.041 207 T CA 2.713 64.736 62.100 -0.129 0.000 1.159 207 T CB -0.188 68.616 68.868 -0.105 0.000 0.863 207 T HN 0.591 nan 8.240 nan 0.000 0.434 208 E N 0.730 120.993 120.200 0.106 0.000 2.085 208 E HA -0.090 4.260 4.350 0.001 0.000 0.194 208 E C 2.278 178.973 176.600 0.159 0.000 0.994 208 E CA 1.149 57.659 56.400 0.184 0.000 0.801 208 E CB -0.072 29.695 29.700 0.112 0.000 0.743 208 E HN 0.396 nan 8.360 nan 0.000 0.453 209 K N -0.406 120.067 120.400 0.122 0.000 2.148 209 K HA -0.085 4.235 4.320 0.001 0.000 0.204 209 K C 1.988 178.664 176.600 0.127 0.000 1.050 209 K CA 1.038 57.412 56.287 0.145 0.000 0.942 209 K CB 0.047 32.685 32.500 0.230 0.000 0.724 209 K HN 0.045 nan 8.250 nan 0.000 0.446 210 V N 0.690 120.661 119.914 0.094 0.000 2.358 210 V HA -0.212 3.909 4.120 0.001 0.000 0.246 210 V C 1.918 177.967 176.094 -0.074 0.000 1.047 210 V CA 1.587 63.889 62.300 0.004 0.000 1.035 210 V CB -0.490 31.293 31.823 -0.067 0.000 0.658 210 V HN 0.137 nan 8.190 nan 0.000 0.452 211 F N 0.616 120.551 119.950 -0.025 0.000 2.134 211 F HA -0.102 4.425 4.527 0.001 0.000 0.299 211 F C 2.586 178.351 175.800 -0.059 0.000 1.097 211 F CA 1.403 59.348 58.000 -0.092 0.000 1.264 211 F CB -0.514 38.451 39.000 -0.059 0.000 1.001 211 F HN 0.166 nan 8.300 nan 0.000 0.479 212 E N -0.230 120.075 120.200 0.176 0.000 2.153 212 E HA -0.174 4.176 4.350 0.001 0.000 0.194 212 E C 1.774 178.410 176.600 0.059 0.000 0.988 212 E CA 0.813 57.277 56.400 0.107 0.000 0.811 212 E CB -0.438 29.314 29.700 0.086 0.000 0.746 212 E HN 0.492 nan 8.360 nan 0.000 0.466 213 N N 0.481 119.198 118.700 0.028 0.000 2.376 213 N HA -0.047 4.693 4.740 0.001 0.000 0.177 213 N C 1.830 177.333 175.510 -0.012 0.000 1.024 213 N CA 0.173 53.215 53.050 -0.012 0.000 0.893 213 N CB 0.095 38.545 38.487 -0.062 0.000 0.980 213 N HN 0.081 nan 8.380 nan 0.000 0.439 214 L N 1.582 122.794 121.223 -0.018 0.000 2.275 214 L HA -0.044 4.296 4.340 0.001 0.000 0.215 214 L C 1.959 178.855 176.870 0.043 0.000 1.119 214 L CA 1.219 56.038 54.840 -0.035 0.000 0.790 214 L CB -0.036 41.908 42.059 -0.191 0.000 0.919 214 L HN -0.054 nan 8.230 nan 0.000 0.443 215 K N -0.706 119.738 120.400 0.072 0.000 2.525 215 K HA 0.092 4.413 4.320 0.001 0.000 0.192 215 K C 0.553 177.199 176.600 0.077 0.000 1.029 215 K CA 0.437 56.791 56.287 0.112 0.000 1.029 215 K CB 0.178 32.744 32.500 0.110 0.000 0.814 215 K HN 0.303 nan 8.250 nan 0.000 0.503 216 L N 0.260 121.511 121.223 0.048 0.000 3.289 216 L HA 0.215 4.556 4.340 0.001 0.000 0.291 216 L C 0.239 177.121 176.870 0.020 0.000 1.279 216 L CA -0.272 54.586 54.840 0.031 0.000 1.025 216 L CB 0.483 42.551 42.059 0.016 0.000 1.413 216 L HN -0.114 nan 8.230 nan 0.000 0.593 225 D N -0.198 120.055 120.400 -0.244 0.000 2.340 225 D HA 0.423 5.064 4.640 0.001 0.000 0.243 225 D C -0.316 175.773 176.300 -0.352 0.000 0.988 225 D CA -0.658 53.168 54.000 -0.290 0.000 0.959 225 D CB 0.848 41.613 40.800 -0.058 0.000 1.226 225 D HN -0.171 nan 8.370 nan 0.000 0.509 226 F N 0.820 120.603 119.950 -0.279 0.000 2.602 226 F HA 0.218 4.745 4.527 0.001 0.000 0.367 226 F C -1.520 174.049 175.800 -0.386 0.000 1.126 226 F CA -1.070 56.613 58.000 -0.528 0.000 1.321 226 F CB -0.313 38.133 39.000 -0.923 0.000 1.094 226 F HN 0.125 nan 8.300 nan 0.000 0.594 227 P HA 0.179 nan 4.420 nan 0.000 0.276 227 P C 0.649 177.821 177.300 -0.214 0.000 1.261 227 P CA -0.353 62.614 63.100 -0.221 0.000 0.800 227 P CB 0.515 32.025 31.700 -0.317 0.000 1.066 228 T N -0.260 114.296 114.554 0.003 0.000 2.665 228 T HA -0.162 4.189 4.350 0.001 0.000 0.268 228 T C 1.460 176.199 174.700 0.065 0.000 1.035 228 T CA 1.794 63.967 62.100 0.121 0.000 1.151 228 T CB -0.720 68.244 68.868 0.161 0.000 0.862 228 T HN 0.635 nan 8.240 nan 0.000 0.438 229 W N 0.965 122.325 121.300 0.100 0.000 2.350 229 W HA -0.146 4.515 4.660 0.001 0.000 0.289 229 W C 1.881 178.410 176.519 0.016 0.000 1.215 229 W CA 0.367 57.742 57.345 0.050 0.000 1.236 229 W CB -1.352 28.136 29.460 0.047 0.000 1.130 229 W HN 0.232 nan 8.180 nan 0.000 0.541 230 F N 1.675 121.062 119.950 -0.938 0.000 2.134 230 F HA -0.224 4.303 4.527 0.001 0.000 0.299 230 F C 2.347 177.833 175.800 -0.523 0.000 1.097 230 F CA 1.901 59.333 58.000 -0.946 0.000 1.264 230 F CB -0.934 37.343 39.000 -1.204 0.000 1.001 230 F HN -0.276 nan 8.300 nan 0.000 0.479 231 Y N 0.523 120.704 120.300 -0.198 0.000 2.263 231 Y HA -0.141 4.410 4.550 0.001 0.000 0.292 231 Y C 2.309 177.944 175.900 -0.442 0.000 1.130 231 Y CA 1.232 59.175 58.100 -0.262 0.000 1.179 231 Y CB -1.123 37.339 38.460 0.003 0.000 0.998 231 Y HN 0.053 nan 8.280 nan 0.000 0.532 232 D N -0.792 119.529 120.400 -0.131 0.000 2.144 232 D HA -0.132 4.509 4.640 0.001 0.000 0.199 232 D C 2.072 178.266 176.300 -0.176 0.000 0.984 232 D CA 1.682 55.593 54.000 -0.147 0.000 0.834 232 D CB -0.119 40.681 40.800 -0.000 0.000 0.955 232 D HN 0.238 nan 8.370 nan 0.000 0.465 233 S N -0.707 114.884 115.700 -0.180 0.000 2.398 233 S HA 0.012 4.482 4.470 0.001 0.000 0.220 233 S C 2.239 176.636 174.600 -0.339 0.000 1.046 233 S CA 0.092 58.190 58.200 -0.169 0.000 0.953 233 S CB 0.005 63.204 63.200 -0.001 0.000 0.856 233 S HN 0.044 nan 8.310 nan 0.000 0.506 234 V N 1.956 121.495 119.914 -0.625 0.000 2.548 234 V HA 0.018 4.138 4.120 0.001 0.000 0.249 234 V C 0.763 176.590 176.094 -0.446 0.000 1.055 234 V CA 0.765 62.606 62.300 -0.765 0.000 1.065 234 V CB -0.930 30.041 31.823 -1.421 0.000 0.681 234 V HN 0.478 nan 8.190 nan 0.000 0.462 235 R N -0.623 119.651 120.500 -0.377 0.000 3.516 235 R HA -0.197 4.143 4.340 0.001 0.000 0.271 235 R C -0.638 175.717 176.300 0.092 0.000 1.098 235 R CA 0.444 56.388 56.100 -0.261 0.000 0.732 235 R CB -2.171 28.005 30.300 -0.208 0.000 1.152 235 R HN 0.419 nan 8.270 nan 0.000 0.455 236 L N 0.252 121.572 121.223 0.161 0.000 2.388 236 L HA 0.582 4.923 4.340 0.001 0.000 0.264 236 L C 0.329 177.394 176.870 0.325 0.000 0.998 236 L CA -1.122 53.867 54.840 0.247 0.000 0.817 236 L CB 2.092 44.236 42.059 0.141 0.000 1.338 236 L HN -0.046 nan 8.230 nan 0.000 0.414 237 I N 2.219 122.845 120.570 0.093 0.000 2.371 237 I HA 0.290 4.460 4.170 0.001 0.000 0.290 237 I C -0.349 175.717 176.117 -0.084 0.000 1.028 237 I CA -0.284 60.984 61.300 -0.053 0.000 1.345 237 I CB 1.590 39.375 38.000 -0.359 0.000 1.407 237 I HN 0.192 nan 8.210 nan 0.000 0.501 238 V N 7.147 127.059 119.914 -0.004 0.000 2.555 238 V HA 0.272 4.392 4.120 0.001 0.000 0.302 238 V C 0.172 176.182 176.094 -0.141 0.000 1.038 238 V CA -0.797 61.426 62.300 -0.128 0.000 0.887 238 V CB 1.977 33.768 31.823 -0.054 0.000 0.991 238 V HN 0.732 nan 8.190 nan 0.000 0.434 239 N N 6.006 124.534 118.700 -0.288 0.000 2.412 239 N HA 0.081 4.821 4.740 0.001 0.000 0.254 239 N C -1.821 173.727 175.510 0.063 0.000 1.232 239 N CA -0.852 52.133 53.050 -0.110 0.000 0.880 239 N CB 1.830 40.208 38.487 -0.183 0.000 1.076 239 N HN 0.322 nan 8.380 nan 0.000 0.458 240 P HA -0.059 nan 4.420 nan 0.000 0.222 240 P C 0.569 177.850 177.300 -0.032 0.000 1.147 240 P CA 1.152 64.288 63.100 0.061 0.000 0.790 240 P CB -0.026 31.666 31.700 -0.013 0.000 0.780 241 Y N -0.887 119.469 120.300 0.095 0.000 2.403 241 Y HA -0.097 4.454 4.550 0.001 0.000 0.291 241 Y C 2.156 178.191 175.900 0.224 0.000 1.143 241 Y CA 0.536 58.761 58.100 0.208 0.000 1.257 241 Y CB -0.865 37.790 38.460 0.324 0.000 0.984 241 Y HN -0.116 nan 8.280 nan 0.000 0.550 242 L N -0.060 121.300 121.223 0.229 0.000 2.353 242 L HA -0.210 4.130 4.340 0.001 0.000 0.220 242 L C 2.104 179.122 176.870 0.247 0.000 1.133 242 L CA 1.498 56.446 54.840 0.180 0.000 0.798 242 L CB -0.865 41.187 42.059 -0.012 0.000 0.922 242 L HN 0.282 nan 8.230 nan 0.000 0.445 243 R N -1.376 119.134 120.500 0.016 0.000 2.127 243 R HA -0.215 4.125 4.340 0.001 0.000 0.238 243 R C 2.108 178.282 176.300 -0.209 0.000 1.134 243 R CA 1.437 57.363 56.100 -0.290 0.000 0.975 243 R CB -0.203 29.731 30.300 -0.611 0.000 0.865 243 R HN 0.286 nan 8.270 nan 0.000 0.447 244 Y N -1.549 118.795 120.300 0.074 0.000 2.352 244 Y HA -0.181 4.370 4.550 0.001 0.000 0.292 244 Y C 1.597 177.474 175.900 -0.038 0.000 1.136 244 Y CA 0.939 59.038 58.100 -0.001 0.000 1.227 244 Y CB -0.320 38.117 38.460 -0.039 0.000 0.991 244 Y HN 0.085 nan 8.280 nan 0.000 0.545 245 Y N -1.334 119.102 120.300 0.226 0.000 2.201 245 Y HA 0.000 4.551 4.550 0.001 0.000 0.292 245 Y C 1.246 177.293 175.900 0.246 0.000 1.119 245 Y CA 0.132 58.382 58.100 0.251 0.000 1.127 245 Y CB -0.411 38.210 38.460 0.268 0.000 1.019 245 Y HN -0.113 nan 8.280 nan 0.000 0.514 249 K N 1.526 121.981 120.400 0.092 0.000 2.044 249 K HA -0.141 4.180 4.320 0.001 0.000 0.210 249 K C 1.156 177.826 176.600 0.117 0.000 1.049 249 K CA 1.358 57.707 56.287 0.103 0.000 0.927 249 K CB -0.139 32.401 32.500 0.068 0.000 0.713 249 K HN -0.163 nan 8.250 nan 0.000 0.443 253 K N 1.564 121.970 120.400 0.011 0.000 2.063 253 K HA -0.192 4.128 4.320 0.001 0.000 0.208 253 K C 1.926 178.400 176.600 -0.211 0.000 1.048 253 K CA 1.751 57.985 56.287 -0.089 0.000 0.928 253 K CB -0.201 32.305 32.500 0.010 0.000 0.713 253 K HN 0.336 nan 8.250 nan 0.000 0.442 254 K N 0.780 121.101 120.400 -0.132 0.000 2.001 254 K HA -0.083 4.238 4.320 0.001 0.000 0.208 254 K C 2.217 178.742 176.600 -0.124 0.000 1.048 254 K CA 1.077 57.313 56.287 -0.086 0.000 0.932 254 K CB -0.117 32.396 32.500 0.021 0.000 0.715 254 K HN 0.019 nan 8.250 nan 0.000 0.437 255 I N 1.375 121.861 120.570 -0.139 0.000 2.208 255 I HA -0.270 3.901 4.170 0.001 0.000 0.245 255 I C 2.216 178.173 176.117 -0.267 0.000 1.097 255 I CA 1.596 62.809 61.300 -0.145 0.000 1.363 255 I CB -0.213 37.707 38.000 -0.135 0.000 1.051 255 I HN 0.263 nan 8.210 nan 0.000 0.413 256 S N -1.071 114.336 115.700 -0.488 0.000 2.562 256 S HA -0.029 4.442 4.470 0.001 0.000 0.221 256 S C 1.493 175.883 174.600 -0.351 0.000 0.975 256 S CA 0.721 58.623 58.200 -0.496 0.000 0.918 256 S CB -0.616 62.062 63.200 -0.871 0.000 0.772 256 S HN 0.543 nan 8.310 nan 0.000 0.531 257 T N -1.643 112.664 114.554 -0.412 0.000 3.174 257 T HA 0.414 4.765 4.350 0.001 0.000 0.269 257 T C -0.108 174.262 174.700 -0.550 0.000 1.017 257 T CA -0.532 61.300 62.100 -0.446 0.000 0.899 257 T CB -0.374 68.217 68.868 -0.462 0.000 1.077 257 T HN 0.563 nan 8.240 nan 0.000 0.552 258 H N 0.336 119.349 119.070 -0.095 0.000 2.865 258 H HA 0.507 5.064 4.556 0.001 0.000 0.372 258 H C -0.548 174.740 175.328 -0.068 0.000 1.173 258 H CA -1.195 54.810 56.048 -0.071 0.000 1.147 258 H CB 1.589 31.311 29.762 -0.066 0.000 1.805 258 H HN 0.223 nan 8.280 nan 0.000 0.553 259 E N 1.853 122.106 120.200 0.089 0.000 2.653 259 E HA -0.076 4.275 4.350 0.001 0.000 0.264 259 E C -0.556 176.053 176.600 0.016 0.000 0.949 259 E CA -0.212 56.204 56.400 0.026 0.000 0.953 259 E CB 0.481 30.188 29.700 0.011 0.000 0.925 259 E HN 0.301 nan 8.360 nan 0.000 0.475 260 L N 4.406 125.625 121.223 -0.007 0.000 2.514 260 L HA -0.014 4.326 4.340 0.001 0.000 0.280 260 L C 1.737 178.601 176.870 -0.010 0.000 1.223 260 L CA -0.162 54.670 54.840 -0.014 0.000 0.864 260 L CB 0.166 42.212 42.059 -0.022 0.000 1.118 260 L HN 0.644 nan 8.230 nan 0.000 0.494 261 R N 3.254 123.749 120.500 -0.009 0.000 2.105 261 R HA -0.166 4.175 4.340 0.001 0.000 0.239 261 R C 1.990 178.286 176.300 -0.007 0.000 1.135 261 R CA 1.892 57.989 56.100 -0.005 0.000 0.967 261 R CB -0.570 29.732 30.300 0.003 0.000 0.861 261 R HN 0.814 nan 8.270 nan 0.000 0.442 262 A N 0.537 123.351 122.820 -0.010 0.000 1.978 262 A HA -0.156 4.165 4.320 0.001 0.000 0.220 262 A C 2.182 179.758 177.584 -0.014 0.000 1.170 262 A CA 1.541 53.571 52.037 -0.011 0.000 0.636 262 A CB -0.505 18.486 19.000 -0.016 0.000 0.810 262 A HN 0.339 nan 8.150 nan 0.000 0.448 263 R N -0.987 119.504 120.500 -0.016 0.000 2.115 263 R HA -0.087 4.254 4.340 0.001 0.000 0.226 263 R C 2.042 178.330 176.300 -0.020 0.000 1.100 263 R CA 1.433 57.523 56.100 -0.018 0.000 0.980 263 R CB -0.157 30.133 30.300 -0.017 0.000 0.875 263 R HN 0.704 nan 8.270 nan 0.000 0.445 264 E N -0.058 120.131 120.200 -0.018 0.000 2.072 264 E HA -0.061 4.289 4.350 0.001 0.000 0.190 264 E C 0.632 177.219 176.600 -0.022 0.000 0.982 264 E CA 0.491 56.878 56.400 -0.022 0.000 0.803 264 E CB 0.225 29.912 29.700 -0.022 0.000 0.755 264 E HN -0.047 nan 8.360 nan 0.000 0.453 268 I N 2.336 122.881 120.570 -0.041 0.000 2.202 268 I HA -0.215 3.956 4.170 0.001 0.000 0.242 268 I C 1.856 177.938 176.117 -0.058 0.000 1.091 268 I CA 1.524 62.791 61.300 -0.055 0.000 1.368 268 I CB -0.020 37.946 38.000 -0.056 0.000 1.058 268 I HN 0.235 nan 8.210 nan 0.000 0.410 269 E N 0.555 120.741 120.200 -0.024 0.000 2.106 269 E HA -0.262 4.089 4.350 0.001 0.000 0.192 269 E C 2.109 178.789 176.600 0.133 0.000 0.984 269 E CA 0.887 57.324 56.400 0.061 0.000 0.806 269 E CB -0.101 29.652 29.700 0.089 0.000 0.750 269 E HN 0.361 nan 8.360 nan 0.000 0.458 270 K N 1.026 121.441 120.400 0.026 0.000 2.147 270 K HA -0.182 4.138 4.320 0.001 0.000 0.205 270 K C 1.945 178.545 176.600 -0.000 0.000 1.049 270 K CA 1.055 57.346 56.287 0.006 0.000 0.936 270 K CB 0.144 32.623 32.500 -0.036 0.000 0.722 270 K HN 0.082 nan 8.250 nan 0.000 0.446 271 E N 0.354 120.525 120.200 -0.047 0.000 2.076 271 E HA -0.109 4.242 4.350 0.001 0.000 0.190 271 E C 2.100 178.587 176.600 -0.189 0.000 0.979 271 E CA 0.612 56.954 56.400 -0.096 0.000 0.807 271 E CB 0.069 29.712 29.700 -0.094 0.000 0.761 271 E HN 0.292 nan 8.360 nan 0.000 0.454 272 L N -0.046 121.015 121.223 -0.269 0.000 2.093 272 L HA -0.162 4.178 4.340 0.001 0.000 0.208 272 L C 2.285 178.570 176.870 -0.975 0.000 1.085 272 L CA 0.957 55.410 54.840 -0.646 0.000 0.755 272 L CB -0.286 41.364 42.059 -0.681 0.000 0.904 272 L HN 0.112 nan 8.230 nan 0.000 0.435 273 F N 0.233 119.869 119.950 -0.523 0.000 2.186 273 F HA -0.209 4.319 4.527 0.001 0.000 0.299 273 F C 2.531 178.215 175.800 -0.194 0.000 1.090 273 F CA 1.388 59.221 58.000 -0.279 0.000 1.307 273 F CB -0.160 38.784 39.000 -0.093 0.000 1.019 273 F HN 0.045 nan 8.300 nan 0.000 0.489 274 E N -0.032 120.151 120.200 -0.029 0.000 2.110 274 E HA -0.206 4.144 4.350 0.001 0.000 0.193 274 E C 2.053 178.579 176.600 -0.123 0.000 0.988 274 E CA 1.127 57.496 56.400 -0.052 0.000 0.804 274 E CB 0.004 29.673 29.700 -0.052 0.000 0.745 274 E HN 0.276 nan 8.360 nan 0.000 0.458 275 K N -0.562 119.696 120.400 -0.236 0.000 2.097 275 K HA -0.130 4.191 4.320 0.001 0.000 0.205 275 K C 1.772 178.203 176.600 -0.282 0.000 1.050 275 K CA 1.003 57.133 56.287 -0.262 0.000 0.938 275 K CB -0.050 32.261 32.500 -0.314 0.000 0.718 275 K HN 0.147 nan 8.250 nan 0.000 0.442 276 Y N 1.105 121.167 120.300 -0.398 0.000 2.333 276 Y HA -0.121 4.429 4.550 0.001 0.000 0.290 276 Y C 1.869 177.546 175.900 -0.372 0.000 1.144 276 Y CA 0.854 58.593 58.100 -0.601 0.000 1.228 276 Y CB -0.406 37.759 38.460 -0.492 0.000 0.985 276 Y HN 0.016 nan 8.280 nan 0.000 0.542 277 R N -0.700 119.776 120.500 -0.039 0.000 2.148 277 R HA -0.085 4.256 4.340 0.001 0.000 0.227 277 R C 1.763 178.038 176.300 -0.042 0.000 1.103 277 R CA 1.763 57.857 56.100 -0.010 0.000 0.983 277 R CB -0.485 29.822 30.300 0.012 0.000 0.874 277 R HN 0.423 nan 8.270 nan 0.000 0.451 278 T N -3.150 111.348 114.554 -0.093 0.000 2.971 278 T HA 0.368 4.719 4.350 0.001 0.000 0.252 278 T C 0.742 175.389 174.700 -0.089 0.000 1.022 278 T CA -0.090 61.967 62.100 -0.072 0.000 0.980 278 T CB 0.451 69.282 68.868 -0.063 0.000 1.044 278 T HN 0.137 nan 8.240 nan 0.000 0.501 279 A N 1.698 124.395 122.820 -0.206 0.000 2.407 279 A HA 0.583 4.904 4.320 0.001 0.000 0.248 279 A C 1.176 178.797 177.584 0.062 0.000 1.082 279 A CA -0.201 51.725 52.037 -0.184 0.000 0.785 279 A CB 0.413 19.116 19.000 -0.495 0.000 1.020 279 A HN 0.734 nan 8.150 nan 0.000 0.489 280 V N -1.401 118.601 119.914 0.147 0.000 3.477 280 V HA 0.396 4.516 4.120 0.001 0.000 0.297 280 V C 0.232 176.466 176.094 0.234 0.000 1.433 280 V CA 0.314 62.736 62.300 0.204 0.000 1.052 280 V CB -1.054 30.826 31.823 0.095 0.000 0.895 280 V HN 0.797 nan 8.190 nan 0.000 0.438 281 E N -0.242 120.131 120.200 0.289 0.000 2.412 281 E HA 0.555 4.906 4.350 0.001 0.000 0.279 281 E C -1.352 175.451 176.600 0.338 0.000 0.984 281 E CA -0.967 55.575 56.400 0.237 0.000 0.788 281 E CB 2.882 32.649 29.700 0.112 0.000 1.277 281 E HN 0.204 nan 8.360 nan 0.000 0.455 282 I N 3.757 124.495 120.570 0.280 0.000 2.598 282 I HA 0.094 4.264 4.170 0.001 0.000 0.284 282 I C -1.754 174.472 176.117 0.183 0.000 1.140 282 I CA -1.225 60.259 61.300 0.307 0.000 1.420 282 I CB -0.028 38.087 38.000 0.193 0.000 1.387 282 I HN 0.214 nan 8.210 nan 0.000 0.553 283 P HA 0.100 nan 4.420 nan 0.000 0.275 283 P C 0.299 177.632 177.300 0.055 0.000 1.228 283 P CA -0.304 62.834 63.100 0.063 0.000 0.786 283 P CB 0.882 32.582 31.700 -0.001 0.000 0.927 284 E N 0.649 120.866 120.200 0.028 0.000 2.171 284 E HA -0.175 4.176 4.350 0.001 0.000 0.197 284 E C 1.186 177.796 176.600 0.017 0.000 0.997 284 E CA 1.508 57.922 56.400 0.024 0.000 0.810 284 E CB 0.062 29.768 29.700 0.011 0.000 0.738 284 E HN 0.770 nan 8.360 nan 0.000 0.467 295 S N 1.022 116.382 115.700 -0.567 0.000 2.353 295 S HA -0.191 4.280 4.470 0.001 0.000 0.222 295 S C 1.690 176.120 174.600 -0.284 0.000 1.035 295 S CA 2.514 60.359 58.200 -0.592 0.000 1.025 295 S CB -1.177 61.915 63.200 -0.180 0.000 0.902 295 S HN 0.582 nan 8.310 nan 0.000 0.440 296 T N 2.521 116.958 114.554 -0.194 0.000 2.720 296 T HA 0.008 4.358 4.350 0.001 0.000 0.268 296 T C 2.197 176.736 174.700 -0.267 0.000 1.037 296 T CA 1.592 63.531 62.100 -0.269 0.000 1.144 296 T CB -1.017 67.653 68.868 -0.329 0.000 0.864 296 T HN 0.671 nan 8.240 nan 0.000 0.444 297 A N 1.401 124.137 122.820 -0.140 0.000 1.883 297 A HA 0.076 4.397 4.320 0.001 0.000 0.217 297 A C 2.636 180.211 177.584 -0.015 0.000 1.186 297 A CA 2.026 54.047 52.037 -0.028 0.000 0.624 297 A CB -1.141 17.903 19.000 0.073 0.000 0.822 297 A HN 0.526 nan 8.150 nan 0.000 0.444 298 A N -0.349 122.485 122.820 0.023 0.000 1.873 298 A HA 0.217 4.537 4.320 0.001 0.000 0.215 298 A C 2.526 180.057 177.584 -0.088 0.000 1.186 298 A CA 2.054 54.097 52.037 0.009 0.000 0.616 298 A CB -1.052 18.049 19.000 0.168 0.000 0.823 298 A HN 1.067 nan 8.150 nan 0.000 0.442 299 A N -1.013 121.777 122.820 -0.050 0.000 1.898 299 A HA -0.174 4.146 4.320 0.001 0.000 0.216 299 A C 1.985 179.593 177.584 0.040 0.000 1.181 299 A CA 1.516 53.543 52.037 -0.017 0.000 0.620 299 A CB -1.007 18.025 19.000 0.052 0.000 0.819 299 A HN 0.748 nan 8.150 nan 0.000 0.442 300 H N -1.584 117.425 119.070 -0.100 0.000 2.423 300 H HA -0.083 4.474 4.556 0.001 0.000 0.297 300 H C 2.089 177.285 175.328 -0.220 0.000 1.075 300 H CA 1.198 57.212 56.048 -0.057 0.000 1.342 300 H CB 0.036 29.856 29.762 0.097 0.000 1.395 300 H HN 0.439 nan 8.280 nan 0.000 0.530 301 L N 1.116 122.173 121.223 -0.278 0.000 2.017 301 L HA -0.124 4.217 4.340 0.001 0.000 0.208 301 L C 2.131 178.771 176.870 -0.384 0.000 1.073 301 L CA 1.372 55.884 54.840 -0.547 0.000 0.745 301 L CB -0.531 41.262 42.059 -0.443 0.000 0.894 301 L HN 0.171 nan 8.230 nan 0.000 0.432 302 I N -0.813 119.530 120.570 -0.378 0.000 2.252 302 I HA -0.244 3.926 4.170 0.001 0.000 0.245 302 I C 2.714 178.580 176.117 -0.418 0.000 1.102 302 I CA 0.966 61.916 61.300 -0.582 0.000 1.385 302 I CB -0.417 37.168 38.000 -0.691 0.000 1.064 302 I HN 0.315 nan 8.210 nan 0.000 0.414 303 R N 0.952 121.292 120.500 -0.266 0.000 2.103 303 R HA -0.228 4.113 4.340 0.001 0.000 0.242 303 R C 1.438 177.657 176.300 -0.136 0.000 1.142 303 R CA 2.175 58.167 56.100 -0.180 0.000 0.960 303 R CB -0.272 29.928 30.300 -0.166 0.000 0.858 303 R HN 0.352 nan 8.270 nan 0.000 0.439 304 D N -0.107 120.215 120.400 -0.130 0.000 2.271 304 D HA -0.053 4.587 4.640 0.001 0.000 0.206 304 D C 1.789 178.043 176.300 -0.077 0.000 0.967 304 D CA 0.171 54.130 54.000 -0.068 0.000 0.867 304 D CB 0.021 40.852 40.800 0.051 0.000 0.960 304 D HN 0.096 nan 8.370 nan 0.000 0.509 305 L N 1.206 122.368 121.223 -0.102 0.000 2.131 305 L HA -0.112 4.229 4.340 0.001 0.000 0.210 305 L C 2.132 179.023 176.870 0.035 0.000 1.092 305 L CA 1.544 56.370 54.840 -0.022 0.000 0.759 305 L CB -0.662 41.412 42.059 0.025 0.000 0.903 305 L HN -0.041 nan 8.230 nan 0.000 0.435 306 E N -0.550 119.651 120.200 0.001 0.000 2.051 306 E HA -0.031 4.319 4.350 0.001 0.000 0.189 306 E C 1.144 177.748 176.600 0.007 0.000 0.979 306 E CA 0.816 57.238 56.400 0.036 0.000 0.803 306 E CB -0.267 29.431 29.700 -0.003 0.000 0.761 306 E HN 0.540 nan 8.360 nan 0.000 0.451 307 T N -1.262 113.279 114.554 -0.021 0.000 2.816 307 T HA 0.168 4.518 4.350 0.001 0.000 0.282 307 T C 0.535 175.224 174.700 -0.019 0.000 0.993 307 T CA -0.433 61.655 62.100 -0.020 0.000 0.994 307 T CB 1.189 70.039 68.868 -0.030 0.000 1.025 307 T HN -0.223 nan 8.240 nan 0.000 0.529 308 D N -1.347 119.046 120.400 -0.012 0.000 2.388 308 D HA 0.126 4.766 4.640 0.001 0.000 0.221 308 D C 1.540 177.836 176.300 -0.007 0.000 1.133 308 D CA -0.137 53.860 54.000 -0.005 0.000 0.831 308 D CB 0.023 40.829 40.800 0.010 0.000 0.962 308 D HN 0.757 nan 8.370 nan 0.000 0.502 309 E N 0.496 120.682 120.200 -0.023 0.000 2.038 309 E HA -0.017 4.333 4.350 0.001 0.000 0.195 309 E C 0.665 177.247 176.600 -0.031 0.000 1.000 309 E CA 1.125 57.514 56.400 -0.018 0.000 0.803 309 E CB -0.057 29.628 29.700 -0.026 0.000 0.750 309 E HN 0.224 nan 8.360 nan 0.000 0.448 310 G N 1.068 109.781 108.800 -0.145 0.000 3.269 310 G HA2 -0.145 3.816 3.960 0.001 0.000 0.668 310 G HA3 -0.145 3.816 3.960 0.001 0.000 0.668 310 G C -0.934 173.808 174.900 -0.263 0.000 1.100 310 G CA 0.025 44.871 45.100 -0.422 0.000 0.940 310 G HN 0.088 nan 8.290 nan 0.000 0.438 311 K N 1.907 122.129 120.400 -0.297 0.000 2.508 311 K HA 0.559 4.879 4.320 0.001 0.000 0.260 311 K C -0.216 176.347 176.600 -0.062 0.000 0.949 311 K CA -1.132 55.098 56.287 -0.096 0.000 0.834 311 K CB 2.227 34.695 32.500 -0.053 0.000 1.365 311 K HN 0.300 nan 8.250 nan 0.000 0.437 312 I N 3.035 123.565 120.570 -0.067 0.000 2.342 312 I HA 0.227 4.398 4.170 0.001 0.000 0.291 312 I C 0.133 176.070 176.117 -0.300 0.000 1.010 312 I CA -0.037 61.247 61.300 -0.026 0.000 1.308 312 I CB 0.205 38.262 38.000 0.096 0.000 1.400 312 I HN 0.361 nan 8.210 nan 0.000 0.488 313 H N 6.293 125.368 119.070 0.008 0.000 2.717 313 H HA 0.470 5.027 4.556 0.001 0.000 0.366 313 H C -0.508 174.785 175.328 -0.059 0.000 1.132 313 H CA -0.659 55.371 56.048 -0.030 0.000 1.180 313 H CB 2.797 32.541 29.762 -0.029 0.000 1.678 313 H HN 0.384 nan 8.280 nan 0.000 0.537 314 I N 3.760 124.327 120.570 -0.006 0.000 2.337 314 I HA 0.125 4.296 4.170 0.001 0.000 0.291 314 I C 0.486 176.580 176.117 -0.038 0.000 1.046 314 I CA -0.248 60.987 61.300 -0.108 0.000 1.324 314 I CB 0.447 38.219 38.000 -0.379 0.000 1.409 314 I HN 0.227 nan 8.210 nan 0.000 0.494 315 V N 3.330 123.247 119.914 0.004 0.000 3.160 315 V HA 0.540 4.661 4.120 0.001 0.000 0.310 315 V C -0.579 175.545 176.094 0.050 0.000 1.181 315 V CA -1.010 61.297 62.300 0.012 0.000 1.047 315 V CB 2.190 34.010 31.823 -0.004 0.000 1.068 315 V HN 0.578 nan 8.190 nan 0.000 0.441 316 N N 1.655 120.388 118.700 0.055 0.000 2.419 316 N HA 0.605 5.345 4.740 0.001 0.000 0.264 316 N C -0.509 175.067 175.510 0.110 0.000 1.031 316 N CA 0.217 53.328 53.050 0.102 0.000 0.951 316 N CB 1.591 40.151 38.487 0.121 0.000 1.101 316 N HN 1.020 nan 8.380 nan 0.000 0.488 317 T N 0.702 115.329 114.554 0.122 0.000 2.718 317 T HA 0.239 4.589 4.350 0.001 0.000 0.306 317 T C -0.983 173.788 174.700 0.119 0.000 1.485 317 T CA -0.722 61.444 62.100 0.111 0.000 0.997 317 T CB 1.019 69.932 68.868 0.076 0.000 1.504 317 T HN 0.383 nan 8.240 nan 0.000 0.497 318 R N 2.197 122.756 120.500 0.100 0.000 2.570 318 R HA 0.102 4.443 4.340 0.001 0.000 0.277 318 R C 1.458 177.818 176.300 0.100 0.000 1.039 318 R CA -0.213 55.948 56.100 0.102 0.000 1.065 318 R CB 0.231 30.573 30.300 0.071 0.000 0.964 318 R HN 0.601 nan 8.270 nan 0.000 0.428 319 N N 3.123 121.893 118.700 0.117 0.000 2.011 319 N HA -0.298 4.442 4.740 0.001 0.000 0.199 319 N C -0.394 175.155 175.510 0.065 0.000 1.047 319 N CA 1.933 55.039 53.050 0.094 0.000 0.863 319 N CB -0.341 38.193 38.487 0.077 0.000 1.056 319 N HN 0.718 nan 8.380 nan 0.000 0.427 320 N N -0.837 117.892 118.700 0.049 0.000 2.699 320 N HA -0.213 4.528 4.740 0.001 0.000 0.256 320 N C 0.430 175.960 175.510 0.033 0.000 0.993 320 N CA 0.372 53.445 53.050 0.037 0.000 0.759 320 N CB -1.328 37.184 38.487 0.042 0.000 0.906 320 N HN 0.670 nan 8.380 nan 0.000 0.541 321 G N -1.521 107.289 108.800 0.017 0.000 2.176 321 G HA2 -0.378 3.582 3.960 0.001 0.000 0.253 321 G HA3 -0.378 3.582 3.960 0.001 0.000 0.253 321 G C 0.941 175.849 174.900 0.014 0.000 0.979 321 G CA 0.878 45.983 45.100 0.008 0.000 0.641 321 G HN 0.576 nan 8.290 nan 0.000 0.530 322 S N -0.715 115.005 115.700 0.032 0.000 2.353 322 S HA 0.055 4.525 4.470 0.001 0.000 0.222 322 S C 1.129 175.728 174.600 -0.001 0.000 1.035 322 S CA 1.394 59.620 58.200 0.044 0.000 1.025 322 S CB -0.125 63.123 63.200 0.081 0.000 0.902 322 S HN 0.434 nan 8.310 nan 0.000 0.440 323 I N 2.444 122.991 120.570 -0.038 0.000 2.359 323 I HA 0.246 4.416 4.170 0.001 0.000 0.284 323 I C 1.136 177.191 176.117 -0.103 0.000 1.018 323 I CA -0.528 60.698 61.300 -0.123 0.000 1.173 323 I CB 1.067 38.941 38.000 -0.210 0.000 1.326 323 I HN 0.562 nan 8.210 nan 0.000 0.462 324 E N 3.899 124.045 120.200 -0.089 0.000 2.338 324 E HA -0.179 4.172 4.350 0.001 0.000 0.197 324 E C 0.747 177.306 176.600 -0.069 0.000 1.007 324 E CA 0.831 57.193 56.400 -0.064 0.000 0.849 324 E CB 0.130 29.802 29.700 -0.045 0.000 0.774 324 E HN 0.418 nan 8.360 nan 0.000 0.506 325 N N -0.008 118.638 118.700 -0.090 0.000 2.515 325 N HA 0.043 4.784 4.740 0.001 0.000 0.185 325 N C -0.719 174.743 175.510 -0.080 0.000 1.109 325 N CA 0.429 53.440 53.050 -0.065 0.000 0.903 325 N CB 0.173 38.609 38.487 -0.084 0.000 0.969 325 N HN 0.129 nan 8.380 nan 0.000 0.450 326 L N 0.213 121.350 121.223 -0.143 0.000 2.370 326 L HA 0.538 4.878 4.340 0.001 0.000 0.266 326 L C -2.219 174.472 176.870 -0.298 0.000 1.002 326 L CA -2.503 52.173 54.840 -0.273 0.000 0.818 326 L CB 1.697 43.580 42.059 -0.293 0.000 1.325 326 L HN -0.195 nan 8.230 nan 0.000 0.418 327 P HA 0.110 nan 4.420 nan 0.000 0.266 327 P C -0.031 177.181 177.300 -0.148 0.000 1.195 327 P CA -0.101 62.831 63.100 -0.279 0.000 0.768 327 P CB 0.627 32.142 31.700 -0.307 0.000 0.838 328 D N 1.515 121.887 120.400 -0.047 0.000 2.172 328 D HA -0.200 4.441 4.640 0.001 0.000 0.196 328 D C 1.218 177.553 176.300 0.059 0.000 0.999 328 D CA 1.604 55.608 54.000 0.005 0.000 0.856 328 D CB -0.338 40.468 40.800 0.010 0.000 0.934 328 D HN 0.561 nan 8.370 nan 0.000 0.453 329 D N -0.961 119.497 120.400 0.098 0.000 2.349 329 D HA -0.161 4.480 4.640 0.001 0.000 0.215 329 D C 0.253 176.704 176.300 0.251 0.000 1.016 329 D CA -0.215 53.869 54.000 0.139 0.000 0.870 329 D CB -0.692 40.164 40.800 0.094 0.000 0.917 329 D HN 0.089 nan 8.370 nan 0.000 0.524 330 Y N 1.378 121.713 120.300 0.060 0.000 2.721 330 Y HA 0.061 4.612 4.550 0.001 0.000 0.329 330 Y C 0.831 176.784 175.900 0.088 0.000 1.211 330 Y CA -0.904 57.243 58.100 0.078 0.000 1.512 330 Y CB 0.337 38.834 38.460 0.062 0.000 1.249 330 Y HN -0.244 nan 8.280 nan 0.000 0.549 331 V N 7.153 127.194 119.914 0.211 0.000 2.479 331 V HA 0.106 4.227 4.120 0.001 0.000 0.281 331 V C 0.292 176.502 176.094 0.193 0.000 1.031 331 V CA -0.117 62.292 62.300 0.182 0.000 1.038 331 V CB -0.086 31.839 31.823 0.170 0.000 0.981 331 V HN 0.530 nan 8.190 nan 0.000 0.478 332 L N 3.989 125.329 121.223 0.194 0.000 2.301 332 L HA 0.606 4.947 4.340 0.001 0.000 0.264 332 L C 0.055 177.041 176.870 0.193 0.000 1.016 332 L CA -0.736 54.228 54.840 0.207 0.000 0.821 332 L CB 2.044 44.240 42.059 0.230 0.000 1.346 332 L HN 0.485 nan 8.230 nan 0.000 0.429 333 E N 2.648 122.979 120.200 0.218 0.000 2.044 333 E HA 0.523 4.874 4.350 0.001 0.000 0.282 333 E C -1.304 175.487 176.600 0.319 0.000 1.031 333 E CA -0.274 56.265 56.400 0.233 0.000 0.824 333 E CB 0.641 30.497 29.700 0.260 0.000 1.076 333 E HN 0.435 nan 8.360 nan 0.000 0.395 334 I N 0.895 121.593 120.570 0.212 0.000 3.006 334 I HA 0.542 4.713 4.170 0.001 0.000 0.306 334 I C -2.742 173.427 176.117 0.087 0.000 1.250 334 I CA -3.345 58.083 61.300 0.214 0.000 0.996 334 I CB 2.113 40.234 38.000 0.201 0.000 1.261 334 I HN 0.213 nan 8.210 nan 0.000 0.442 335 P HA 0.228 nan 4.420 nan 0.000 0.271 335 P C -0.971 176.377 177.300 0.081 0.000 1.220 335 P CA -0.040 63.054 63.100 -0.011 0.000 0.768 335 P CB 0.456 32.080 31.700 -0.125 0.000 0.848 336 C N 3.072 122.438 119.300 0.110 0.000 2.779 336 C HA 0.430 4.890 4.460 0.001 0.000 0.314 336 C C -0.505 174.628 174.990 0.238 0.000 1.231 336 C CA -0.589 58.534 59.018 0.174 0.000 1.652 336 C CB 1.089 28.913 27.740 0.141 0.000 2.198 336 C HN 0.513 nan 8.230 nan 0.000 0.483 337 Y N 1.332 121.725 120.300 0.154 0.000 2.350 337 Y HA 0.595 5.146 4.550 0.001 0.000 0.340 337 Y C -0.405 175.607 175.900 0.187 0.000 1.006 337 Y CA -0.094 58.098 58.100 0.154 0.000 1.166 337 Y CB 0.589 39.123 38.460 0.123 0.000 1.168 337 Y HN 0.477 nan 8.280 nan 0.000 0.502 338 V N 7.989 127.792 119.914 -0.186 0.000 2.459 338 V HA 0.633 4.753 4.120 0.001 0.000 0.295 338 V C -0.591 175.343 176.094 -0.267 0.000 1.029 338 V CA -0.874 61.363 62.300 -0.105 0.000 0.874 338 V CB 1.611 33.453 31.823 0.031 0.000 0.985 338 V HN 0.777 nan 8.190 nan 0.000 0.438 339 R N 2.952 123.378 120.500 -0.124 0.000 2.647 339 R HA 0.312 4.653 4.340 0.001 0.000 0.260 339 R C -0.396 175.906 176.300 0.004 0.000 1.154 339 R CA -0.142 55.894 56.100 -0.107 0.000 1.029 339 R CB 1.572 31.778 30.300 -0.156 0.000 1.262 339 R HN 0.792 nan 8.270 nan 0.000 0.437 340 S N 2.140 117.840 115.700 0.000 0.000 3.524 340 S HA -0.206 4.264 4.470 0.001 0.000 0.377 340 S C 0.981 175.597 174.600 0.026 0.000 0.949 340 S CA 1.462 59.675 58.200 0.021 0.000 1.264 340 S CB -1.307 61.912 63.200 0.031 0.000 0.918 340 S HN 1.329 nan 8.310 nan 0.000 0.517 341 G N -0.131 108.685 108.800 0.026 0.000 2.176 341 G HA2 -0.306 3.654 3.960 0.001 0.000 0.253 341 G HA3 -0.306 3.654 3.960 0.001 0.000 0.253 341 G C -0.036 174.856 174.900 -0.013 0.000 0.979 341 G CA 0.520 45.629 45.100 0.014 0.000 0.641 341 G HN 0.769 nan 8.290 nan 0.000 0.530 342 R N -0.939 119.557 120.500 -0.006 0.000 2.803 342 R HA 0.677 5.017 4.340 0.001 0.000 0.276 342 R C -0.963 175.300 176.300 -0.063 0.000 0.978 342 R CA -0.769 55.295 56.100 -0.060 0.000 0.939 342 R CB 2.653 32.934 30.300 -0.032 0.000 1.179 342 R HN 0.078 nan 8.270 nan 0.000 0.472 343 V N 3.663 123.478 119.914 -0.164 0.000 2.349 343 V HA 0.265 4.386 4.120 0.001 0.000 0.284 343 V C -0.576 175.423 176.094 -0.159 0.000 1.014 343 V CA -0.686 61.569 62.300 -0.075 0.000 0.826 343 V CB 1.119 32.915 31.823 -0.045 0.000 1.009 343 V HN 0.689 nan 8.190 nan 0.000 0.431 344 H N 2.593 121.740 119.070 0.129 0.000 2.467 344 H HA 0.400 4.957 4.556 0.001 0.000 0.326 344 H C 0.373 175.783 175.328 0.135 0.000 1.094 344 H CA -0.405 55.724 56.048 0.135 0.000 1.253 344 H CB 2.067 31.934 29.762 0.176 0.000 1.439 344 H HN 0.656 nan 8.280 nan 0.000 0.479 345 T N 0.921 115.592 114.554 0.194 0.000 2.899 345 T HA 0.306 4.657 4.350 0.001 0.000 0.295 345 T C 0.210 175.002 174.700 0.153 0.000 1.033 345 T CA -0.852 61.342 62.100 0.157 0.000 1.084 345 T CB 0.767 69.702 68.868 0.111 0.000 0.979 345 T HN 0.088 nan 8.240 nan 0.000 0.532 346 L N 1.794 123.102 121.223 0.142 0.000 2.334 346 L HA 0.475 4.816 4.340 0.001 0.000 0.276 346 L C 0.690 177.620 176.870 0.100 0.000 1.014 346 L CA -0.409 54.506 54.840 0.126 0.000 0.815 346 L CB 1.623 43.791 42.059 0.182 0.000 1.268 346 L HN 0.880 nan 8.230 nan 0.000 0.428 347 S N 1.559 117.301 115.700 0.070 0.000 2.563 347 S HA 0.058 4.529 4.470 0.001 0.000 0.294 347 S C 0.820 175.466 174.600 0.076 0.000 1.279 347 S CA 0.149 58.379 58.200 0.051 0.000 1.069 347 S CB 0.239 63.455 63.200 0.026 0.000 0.828 347 S HN 0.600 nan 8.310 nan 0.000 0.497 348 Q N 1.520 121.353 119.800 0.055 0.000 2.143 348 Q HA 0.267 4.608 4.340 0.001 0.000 0.242 348 Q C 1.040 177.056 176.000 0.026 0.000 0.790 348 Q CA 0.227 56.073 55.803 0.071 0.000 0.954 348 Q CB 1.013 29.801 28.738 0.085 0.000 1.155 348 Q HN 0.994 nan 8.270 nan 0.000 0.474 349 G N 2.310 111.104 108.800 -0.010 0.000 2.499 349 G HA2 -0.238 3.723 3.960 0.001 0.000 0.232 349 G HA3 -0.238 3.723 3.960 0.001 0.000 0.232 349 G C -0.809 174.035 174.900 -0.093 0.000 1.251 349 G CA -0.647 44.433 45.100 -0.034 0.000 0.917 349 G HN 0.076 nan 8.290 nan 0.000 0.580 350 K N 0.658 120.996 120.400 -0.104 0.000 2.118 350 K HA 0.557 4.878 4.320 0.001 0.000 0.267 350 K C 0.642 177.085 176.600 -0.262 0.000 0.991 350 K CA 0.061 56.256 56.287 -0.155 0.000 0.916 350 K CB 1.562 33.995 32.500 -0.112 0.000 1.041 350 K HN 0.883 nan 8.250 nan 0.000 0.455 351 G N 0.962 109.541 108.800 -0.367 0.000 2.448 351 G HA2 0.013 3.973 3.960 0.001 0.000 0.285 351 G HA3 0.013 3.973 3.960 0.001 0.000 0.285 351 G C -0.545 174.255 174.900 -0.165 0.000 1.176 351 G CA -0.399 44.396 45.100 -0.508 0.000 0.852 351 G HN 0.624 nan 8.290 nan 0.000 0.530 352 D N -0.359 120.051 120.400 0.017 0.000 2.443 352 D HA -0.033 4.608 4.640 0.001 0.000 0.239 352 D C 1.002 177.326 176.300 0.040 0.000 1.136 352 D CA -0.304 53.693 54.000 -0.006 0.000 0.879 352 D CB 0.575 41.419 40.800 0.072 0.000 1.195 352 D HN 0.385 nan 8.370 nan 0.000 0.443 353 H N 3.495 122.602 119.070 0.061 0.000 2.387 353 H HA -0.170 4.386 4.556 0.001 0.000 0.299 353 H C 1.548 176.916 175.328 0.068 0.000 1.099 353 H CA 0.842 56.925 56.048 0.058 0.000 1.315 353 H CB -0.344 29.450 29.762 0.054 0.000 1.380 353 H HN 0.535 nan 8.280 nan 0.000 0.513 354 F N 1.156 121.147 119.950 0.068 0.000 2.102 354 F HA -0.132 4.395 4.527 0.001 0.000 0.298 354 F C 2.561 178.346 175.800 -0.025 0.000 1.105 354 F CA 1.320 59.337 58.000 0.028 0.000 1.239 354 F CB -0.302 38.715 39.000 0.029 0.000 0.991 354 F HN 0.130 nan 8.300 nan 0.000 0.474 355 A N 0.162 122.944 122.820 -0.063 0.000 1.877 355 A HA -0.162 4.159 4.320 0.001 0.000 0.216 355 A C 2.013 179.513 177.584 -0.140 0.000 1.186 355 A CA 1.775 53.420 52.037 -0.653 0.000 0.620 355 A CB -1.140 17.317 19.000 -0.904 0.000 0.822 355 A HN 0.394 nan 8.150 nan 0.000 0.443 356 L N 0.800 122.026 121.223 0.004 0.000 2.131 356 L HA -0.147 4.194 4.340 0.001 0.000 0.210 356 L C 2.978 179.907 176.870 0.098 0.000 1.092 356 L CA 2.183 57.062 54.840 0.066 0.000 0.759 356 L CB -0.767 41.374 42.059 0.136 0.000 0.903 356 L HN 0.622 nan 8.230 nan 0.000 0.435 357 S N -1.069 114.616 115.700 -0.025 0.000 2.368 357 S HA -0.210 4.261 4.470 0.001 0.000 0.225 357 S C 2.053 176.530 174.600 -0.205 0.000 1.030 357 S CA 1.175 59.280 58.200 -0.159 0.000 0.999 357 S CB -0.944 62.026 63.200 -0.383 0.000 0.844 357 S HN 0.300 nan 8.310 nan 0.000 0.459 358 F N 1.711 121.616 119.950 -0.074 0.000 2.113 358 F HA 0.178 4.706 4.527 0.001 0.000 0.297 358 F C 2.326 178.136 175.800 0.017 0.000 1.103 358 F CA 0.740 58.706 58.000 -0.057 0.000 1.248 358 F CB -0.700 38.266 39.000 -0.056 0.000 0.999 358 F HN 0.149 nan 8.300 nan 0.000 0.475 359 I N -0.679 120.048 120.570 0.260 0.000 2.163 359 I HA -0.353 3.817 4.170 0.001 0.000 0.243 359 I C 2.596 178.803 176.117 0.149 0.000 1.085 359 I CA 1.452 62.866 61.300 0.190 0.000 1.347 359 I CB -0.634 37.473 38.000 0.178 0.000 1.044 359 I HN 0.193 nan 8.210 nan 0.000 0.408 360 H N 0.560 119.753 119.070 0.206 0.000 2.321 360 H HA -0.113 4.444 4.556 0.001 0.000 0.300 360 H C 2.356 177.738 175.328 0.090 0.000 1.087 360 H CA 1.714 57.880 56.048 0.197 0.000 1.319 360 H CB -0.427 29.423 29.762 0.147 0.000 1.379 360 H HN 0.390 nan 8.280 nan 0.000 0.501 361 A N 0.709 123.639 122.820 0.184 0.000 1.865 361 A HA -0.158 4.163 4.320 0.001 0.000 0.217 361 A C 2.722 180.351 177.584 0.075 0.000 1.191 361 A CA 2.502 54.595 52.037 0.093 0.000 0.623 361 A CB -1.062 17.959 19.000 0.035 0.000 0.826 361 A HN 0.345 nan 8.150 nan 0.000 0.444 362 V N -0.659 119.289 119.914 0.058 0.000 2.951 362 V HA 0.087 4.208 4.120 0.001 0.000 0.255 362 V C 1.178 177.333 176.094 0.100 0.000 1.088 362 V CA 1.641 63.966 62.300 0.041 0.000 1.109 362 V CB -0.847 30.957 31.823 -0.032 0.000 0.724 362 V HN 0.501 nan 8.190 nan 0.000 0.471 366 E N 1.590 121.560 120.200 -0.383 0.000 2.058 366 E HA -0.157 4.194 4.350 0.001 0.000 0.194 366 E C 1.709 178.233 176.600 -0.126 0.000 0.997 366 E CA 1.829 57.914 56.400 -0.526 0.000 0.801 366 E CB -0.070 29.399 29.700 -0.385 0.000 0.746 366 E HN 0.446 nan 8.360 nan 0.000 0.450 367 R N 0.300 120.763 120.500 -0.062 0.000 2.090 367 R HA -0.043 4.297 4.340 0.001 0.000 0.228 367 R C 2.523 178.805 176.300 -0.030 0.000 1.110 367 R CA 0.624 56.726 56.100 0.004 0.000 0.973 367 R CB -0.469 29.909 30.300 0.131 0.000 0.869 367 R HN 0.216 nan 8.270 nan 0.000 0.440 368 L N 0.551 121.758 121.223 -0.026 0.000 2.083 368 L HA -0.158 4.182 4.340 0.001 0.000 0.209 368 L C 2.386 179.262 176.870 0.010 0.000 1.083 368 L CA 1.451 56.295 54.840 0.007 0.000 0.752 368 L CB -0.640 41.441 42.059 0.037 0.000 0.899 368 L HN 0.169 nan 8.230 nan 0.000 0.433 369 T N -0.005 114.526 114.554 -0.037 0.000 2.737 369 T HA -0.135 4.215 4.350 0.001 0.000 0.265 369 T C 1.901 176.637 174.700 0.060 0.000 1.038 369 T CA 1.340 63.473 62.100 0.056 0.000 1.144 369 T CB -0.188 68.688 68.868 0.014 0.000 0.866 369 T HN 0.157 nan 8.240 nan 0.000 0.434 370 I N 0.840 121.392 120.570 -0.031 0.000 2.163 370 I HA -0.194 3.976 4.170 0.001 0.000 0.243 370 I C 2.613 178.621 176.117 -0.182 0.000 1.085 370 I CA 1.459 62.595 61.300 -0.273 0.000 1.347 370 I CB -0.297 37.326 38.000 -0.628 0.000 1.044 370 I HN 0.267 nan 8.210 nan 0.000 0.408 371 E N 0.531 120.645 120.200 -0.144 0.000 2.085 371 E HA -0.236 4.115 4.350 0.001 0.000 0.194 371 E C 2.305 178.900 176.600 -0.008 0.000 0.994 371 E CA 1.395 57.763 56.400 -0.054 0.000 0.801 371 E CB -0.198 29.506 29.700 0.006 0.000 0.743 371 E HN 0.529 nan 8.360 nan 0.000 0.453 372 A N 0.372 123.211 122.820 0.033 0.000 1.877 372 A HA -0.236 4.085 4.320 0.001 0.000 0.216 372 A C 2.075 179.693 177.584 0.056 0.000 1.186 372 A CA 1.648 53.721 52.037 0.061 0.000 0.620 372 A CB -0.847 18.224 19.000 0.119 0.000 0.822 372 A HN 0.479 nan 8.150 nan 0.000 0.443 373 Y N 0.489 120.762 120.300 -0.044 0.000 2.145 373 Y HA -0.140 4.411 4.550 0.001 0.000 0.286 373 Y C 1.917 177.791 175.900 -0.043 0.000 1.145 373 Y CA 1.788 59.860 58.100 -0.047 0.000 1.148 373 Y CB -0.478 37.970 38.460 -0.020 0.000 0.981 373 Y HN 0.193 nan 8.280 nan 0.000 0.507 374 L N 0.284 121.322 121.223 -0.309 0.000 2.127 374 L HA -0.222 4.118 4.340 0.001 0.000 0.211 374 L C 2.091 178.814 176.870 -0.245 0.000 1.089 374 L CA 1.639 56.276 54.840 -0.338 0.000 0.757 374 L CB -0.424 41.581 42.059 -0.092 0.000 0.899 374 L HN 0.168 nan 8.230 nan 0.000 0.434 375 K N -0.070 120.243 120.400 -0.146 0.000 2.404 375 K HA 0.100 4.420 4.320 0.001 0.000 0.194 375 K C 0.113 176.657 176.600 -0.093 0.000 1.023 375 K CA -0.215 56.018 56.287 -0.091 0.000 1.094 375 K CB 0.407 32.886 32.500 -0.036 0.000 0.841 375 K HN 0.073 nan 8.250 nan 0.000 0.523 376 R N 1.300 121.716 120.500 -0.140 0.000 3.225 376 R HA -0.147 4.194 4.340 0.001 0.000 0.245 376 R C -0.626 175.661 176.300 -0.022 0.000 0.928 376 R CA 0.550 56.598 56.100 -0.087 0.000 0.632 376 R CB -1.688 28.551 30.300 -0.103 0.000 1.038 376 R HN 0.037 nan 8.270 nan 0.000 0.461 377 S N -0.657 115.045 115.700 0.002 0.000 2.456 377 S HA 0.353 4.823 4.470 0.001 0.000 0.316 377 S C 1.011 175.638 174.600 0.046 0.000 1.089 377 S CA -0.957 57.255 58.200 0.020 0.000 1.101 377 S CB 1.545 64.755 63.200 0.017 0.000 0.995 377 S HN 0.343 nan 8.310 nan 0.000 0.468 378 K N 3.604 124.030 120.400 0.044 0.000 2.026 378 K HA -0.043 4.278 4.320 0.001 0.000 0.208 378 K C 1.913 178.546 176.600 0.055 0.000 1.048 378 K CA 1.592 57.913 56.287 0.057 0.000 0.929 378 K CB -0.035 32.490 32.500 0.042 0.000 0.713 378 K HN 0.594 nan 8.250 nan 0.000 0.439 379 K N 0.463 120.887 120.400 0.040 0.000 2.044 379 K HA -0.159 4.162 4.320 0.001 0.000 0.210 379 K C 2.000 178.627 176.600 0.045 0.000 1.049 379 K CA 1.433 57.741 56.287 0.035 0.000 0.927 379 K CB -0.196 32.320 32.500 0.026 0.000 0.713 379 K HN 0.129 nan 8.250 nan 0.000 0.443 380 L N 0.207 121.461 121.223 0.052 0.000 2.201 380 L HA -0.121 4.219 4.340 0.001 0.000 0.212 380 L C 2.540 179.470 176.870 0.099 0.000 1.105 380 L CA 0.713 55.591 54.840 0.063 0.000 0.775 380 L CB -0.552 41.539 42.059 0.054 0.000 0.913 380 L HN 0.231 nan 8.230 nan 0.000 0.440 381 A N -0.011 122.887 122.820 0.129 0.000 1.898 381 A HA -0.178 4.143 4.320 0.001 0.000 0.216 381 A C 2.145 179.809 177.584 0.134 0.000 1.181 381 A CA 1.151 53.324 52.037 0.227 0.000 0.620 381 A CB -0.461 18.707 19.000 0.279 0.000 0.819 381 A HN 0.228 nan 8.150 nan 0.000 0.442 382 L N 0.066 121.327 121.223 0.063 0.000 2.012 382 L HA -0.175 4.165 4.340 0.001 0.000 0.210 382 L C 2.340 179.211 176.870 0.002 0.000 1.073 382 L CA 2.274 57.115 54.840 0.001 0.000 0.748 382 L CB -1.085 40.978 42.059 0.006 0.000 0.891 382 L HN 0.484 nan 8.230 nan 0.000 0.431 383 K N -1.054 119.367 120.400 0.035 0.000 2.032 383 K HA -0.208 4.112 4.320 0.001 0.000 0.209 383 K C 2.005 178.643 176.600 0.063 0.000 1.048 383 K CA 1.582 57.895 56.287 0.043 0.000 0.927 383 K CB -0.042 32.489 32.500 0.051 0.000 0.712 383 K HN 0.331 nan 8.250 nan 0.000 0.441 384 A N 0.855 123.731 122.820 0.093 0.000 1.873 384 A HA -0.143 4.177 4.320 0.001 0.000 0.215 384 A C 1.999 179.667 177.584 0.139 0.000 1.186 384 A CA 1.088 53.214 52.037 0.149 0.000 0.616 384 A CB -0.636 18.506 19.000 0.237 0.000 0.823 384 A HN 0.291 nan 8.150 nan 0.000 0.442 385 L N -0.144 121.021 121.223 -0.097 0.000 2.043 385 L HA -0.155 4.186 4.340 0.001 0.000 0.212 385 L C 2.374 179.193 176.870 -0.085 0.000 1.075 385 L CA 1.641 56.312 54.840 -0.281 0.000 0.752 385 L CB -0.707 41.069 42.059 -0.472 0.000 0.891 385 L HN 0.420 nan 8.230 nan 0.000 0.432 386 L N -1.114 120.087 121.223 -0.036 0.000 2.265 386 L HA -0.177 4.163 4.340 0.001 0.000 0.215 386 L C 2.407 179.307 176.870 0.050 0.000 1.117 386 L CA 1.297 56.136 54.840 -0.003 0.000 0.782 386 L CB -0.629 41.430 42.059 -0.001 0.000 0.914 386 L HN 0.453 nan 8.230 nan 0.000 0.441 387 S N -2.535 113.228 115.700 0.106 0.000 2.528 387 S HA -0.072 4.399 4.470 0.001 0.000 0.219 387 S C 1.016 175.707 174.600 0.152 0.000 0.985 387 S CA -0.226 58.053 58.200 0.132 0.000 0.914 387 S CB -0.338 62.956 63.200 0.157 0.000 0.776 387 S HN 0.344 nan 8.310 nan 0.000 0.526 388 H N 3.312 122.421 119.070 0.066 0.000 2.767 388 H HA 0.266 4.823 4.556 0.001 0.000 0.316 388 H C -1.930 173.379 175.328 -0.032 0.000 1.059 388 H CA -1.554 54.449 56.048 -0.075 0.000 1.461 388 H CB 1.428 30.982 29.762 -0.346 0.000 1.475 388 H HN 0.059 nan 8.280 nan 0.000 0.531 389 P HA -0.132 nan 4.420 nan 0.000 0.218 389 P C 0.921 178.349 177.300 0.212 0.000 1.146 389 P CA 1.236 64.477 63.100 0.235 0.000 0.820 389 P CB 0.248 32.164 31.700 0.359 0.000 0.778 390 L N -2.543 118.842 121.223 0.270 0.000 2.818 390 L HA 0.315 4.656 4.340 0.001 0.000 0.243 390 L C 1.322 178.100 176.870 -0.154 0.000 1.185 390 L CA -0.597 54.206 54.840 -0.061 0.000 0.988 390 L CB -0.119 41.770 42.059 -0.283 0.000 1.292 390 L HN -0.054 nan 8.230 nan 0.000 0.519 391 G N 0.630 109.384 108.800 -0.076 0.000 2.563 391 G HA2 0.393 4.354 3.960 0.001 0.000 0.283 391 G HA3 0.393 4.354 3.960 0.001 0.000 0.283 391 G C -2.491 172.345 174.900 -0.107 0.000 1.309 391 G CA -0.822 44.200 45.100 -0.130 0.000 1.022 391 G HN -0.112 nan 8.290 nan 0.000 0.501 392 P HA 0.212 nan 4.420 nan 0.000 0.274 392 P C -0.787 176.469 177.300 -0.073 0.000 1.231 392 P CA -0.465 62.564 63.100 -0.119 0.000 0.790 392 P CB 1.002 32.591 31.700 -0.185 0.000 0.951 393 D N 0.275 120.645 120.400 -0.051 0.000 2.368 393 D HA -0.020 4.621 4.640 0.001 0.000 0.240 393 D C 1.611 177.890 176.300 -0.035 0.000 1.169 393 D CA -0.323 53.658 54.000 -0.032 0.000 0.906 393 D CB 0.486 41.273 40.800 -0.021 0.000 1.187 393 D HN -0.032 nan 8.370 nan 0.000 0.435 394 V N 1.463 121.363 119.914 -0.023 0.000 2.380 394 V HA -0.286 3.834 4.120 0.001 0.000 0.251 394 V C 2.230 178.314 176.094 -0.017 0.000 1.063 394 V CA 2.379 64.666 62.300 -0.021 0.000 1.055 394 V CB -0.760 31.057 31.823 -0.011 0.000 0.657 394 V HN 0.713 nan 8.190 nan 0.000 0.455 395 E N -0.419 119.777 120.200 -0.007 0.000 2.333 395 E HA -0.239 4.112 4.350 0.001 0.000 0.198 395 E C 1.116 177.726 176.600 0.016 0.000 1.007 395 E CA 1.601 58.004 56.400 0.006 0.000 0.845 395 E CB -0.169 29.538 29.700 0.011 0.000 0.766 395 E HN 0.606 nan 8.360 nan 0.000 0.507 396 D N 0.091 120.490 120.400 -0.002 0.000 2.449 396 D HA 0.190 4.831 4.640 0.001 0.000 0.210 396 D C 1.699 177.915 176.300 -0.141 0.000 1.094 396 D CA 0.671 54.668 54.000 -0.005 0.000 0.846 396 D CB 0.492 41.321 40.800 0.048 0.000 1.003 396 D HN 0.255 nan 8.370 nan 0.000 0.504 397 A N 1.707 124.456 122.820 -0.120 0.000 1.873 397 A HA -0.232 4.089 4.320 0.001 0.000 0.218 397 A C 2.111 179.616 177.584 -0.130 0.000 1.193 397 A CA 1.444 53.393 52.037 -0.148 0.000 0.629 397 A CB -0.347 18.594 19.000 -0.098 0.000 0.826 397 A HN 0.031 nan 8.150 nan 0.000 0.447 398 K N -0.868 119.490 120.400 -0.070 0.000 2.026 398 K HA -0.182 4.138 4.320 0.001 0.000 0.208 398 K C 1.568 178.149 176.600 -0.033 0.000 1.048 398 K CA 1.667 57.932 56.287 -0.038 0.000 0.929 398 K CB -0.287 32.206 32.500 -0.011 0.000 0.713 398 K HN 0.418 nan 8.250 nan 0.000 0.439 399 D N 1.004 121.393 120.400 -0.019 0.000 2.097 399 D HA -0.182 4.458 4.640 0.001 0.000 0.195 399 D C 1.910 178.184 176.300 -0.044 0.000 0.989 399 D CA 0.832 54.852 54.000 0.033 0.000 0.827 399 D CB -0.198 40.698 40.800 0.160 0.000 0.966 399 D HN 0.134 nan 8.370 nan 0.000 0.456 400 L N 0.591 121.622 121.223 -0.319 0.000 2.017 400 L HA -0.127 4.214 4.340 0.001 0.000 0.208 400 L C 2.207 178.968 176.870 -0.182 0.000 1.073 400 L CA 1.373 55.913 54.840 -0.500 0.000 0.745 400 L CB -0.726 40.802 42.059 -0.885 0.000 0.894 400 L HN 0.003 nan 8.230 nan 0.000 0.432 401 L N 0.176 121.322 121.223 -0.128 0.000 2.042 401 L HA -0.232 4.109 4.340 0.001 0.000 0.210 401 L C 2.542 179.427 176.870 0.026 0.000 1.076 401 L CA 2.298 57.129 54.840 -0.017 0.000 0.749 401 L CB -0.807 41.253 42.059 0.002 0.000 0.893 401 L HN 0.653 nan 8.230 nan 0.000 0.432 402 E N -0.407 119.802 120.200 0.015 0.000 2.118 402 E HA -0.308 4.043 4.350 0.001 0.000 0.195 402 E C 2.090 178.718 176.600 0.047 0.000 0.992 402 E CA 1.877 58.298 56.400 0.035 0.000 0.804 402 E CB -0.361 29.359 29.700 0.033 0.000 0.741 402 E HN 0.672 nan 8.360 nan 0.000 0.458 403 E N -0.057 120.176 120.200 0.055 0.000 2.072 403 E HA -0.140 4.210 4.350 0.001 0.000 0.191 403 E C 2.083 178.722 176.600 0.065 0.000 0.985 403 E CA 1.355 57.801 56.400 0.076 0.000 0.801 403 E CB -0.124 29.654 29.700 0.129 0.000 0.750 403 E HN 0.416 nan 8.360 nan 0.000 0.452 404 I N 0.864 121.471 120.570 0.061 0.000 2.163 404 I HA -0.317 3.854 4.170 0.001 0.000 0.243 404 I C 2.289 178.444 176.117 0.064 0.000 1.085 404 I CA 1.035 62.379 61.300 0.073 0.000 1.347 404 I CB -0.193 37.880 38.000 0.123 0.000 1.044 404 I HN 0.214 nan 8.210 nan 0.000 0.408 405 L N -0.177 121.086 121.223 0.067 0.000 2.093 405 L HA -0.177 4.164 4.340 0.001 0.000 0.208 405 L C 2.623 179.523 176.870 0.049 0.000 1.085 405 L CA 1.096 55.970 54.840 0.056 0.000 0.755 405 L CB -0.690 41.403 42.059 0.057 0.000 0.904 405 L HN 0.287 nan 8.230 nan 0.000 0.435 406 E N 0.578 120.806 120.200 0.047 0.000 2.051 406 E HA -0.210 4.141 4.350 0.001 0.000 0.192 406 E C 2.258 178.887 176.600 0.048 0.000 0.991 406 E CA 1.476 57.901 56.400 0.042 0.000 0.799 406 E CB 0.007 29.731 29.700 0.040 0.000 0.748 406 E HN 0.434 nan 8.360 nan 0.000 0.449 407 A N 1.378 124.229 122.820 0.051 0.000 1.933 407 A HA -0.141 4.180 4.320 0.001 0.000 0.218 407 A C 1.651 179.280 177.584 0.075 0.000 1.175 407 A CA 1.250 53.319 52.037 0.053 0.000 0.628 407 A CB -0.227 18.799 19.000 0.043 0.000 0.814 407 A HN 0.137 nan 8.150 nan 0.000 0.444 408 N N -0.862 117.883 118.700 0.076 0.000 2.276 408 N HA 0.083 4.824 4.740 0.001 0.000 0.212 408 N C 1.213 176.807 175.510 0.140 0.000 1.127 408 N CA -0.065 53.060 53.050 0.125 0.000 0.834 408 N CB -0.063 38.454 38.487 0.051 0.000 1.014 408 N HN 0.468 nan 8.380 nan 0.000 0.491 409 R N 1.274 121.824 120.500 0.083 0.000 2.159 409 R HA -0.192 4.149 4.340 0.001 0.000 0.252 409 R C 0.996 177.294 176.300 -0.003 0.000 1.144 409 R CA 1.698 57.820 56.100 0.037 0.000 0.961 409 R CB 0.044 30.357 30.300 0.021 0.000 0.877 409 R HN 0.329 nan 8.270 nan 0.000 0.444 410 E N -1.775 118.397 120.200 -0.047 0.000 2.482 410 E HA -0.133 4.218 4.350 0.001 0.000 0.196 410 E C 0.718 177.043 176.600 -0.458 0.000 1.047 410 E CA 0.659 56.894 56.400 -0.275 0.000 0.869 410 E CB 0.285 29.715 29.700 -0.450 0.000 0.836 410 E HN 0.472 nan 8.360 nan 0.000 0.520 411 Y N -1.687 118.594 120.300 -0.032 0.000 2.526 411 Y HA 0.217 4.767 4.550 0.001 0.000 0.265 411 Y C 0.315 176.189 175.900 -0.044 0.000 1.092 411 Y CA -0.270 57.801 58.100 -0.048 0.000 1.277 411 Y CB 1.402 39.821 38.460 -0.069 0.000 1.228 411 Y HN -0.144 nan 8.280 nan 0.000 0.507 412 V N 0.324 120.296 119.914 0.096 0.000 2.932 412 V HA 0.509 4.629 4.120 0.001 0.000 0.307 412 V C -1.773 174.351 176.094 0.050 0.000 1.147 412 V CA -0.906 61.436 62.300 0.070 0.000 0.951 412 V CB 2.283 34.130 31.823 0.040 0.000 1.031 412 V HN 0.014 nan 8.190 nan 0.000 0.426 413 K N 4.915 125.345 120.400 0.051 0.000 2.450 413 K HA 0.664 4.984 4.320 0.001 0.000 0.257 413 K C -1.954 174.666 176.600 0.034 0.000 0.953 413 K CA -0.709 55.598 56.287 0.032 0.000 0.844 413 K CB 1.653 34.162 32.500 0.016 0.000 1.103 413 K HN 0.601 nan 8.250 nan 0.000 0.429 414 L N 2.529 123.772 121.223 0.034 0.000 2.329 414 L HA 0.537 4.878 4.340 0.001 0.000 0.279 414 L C 0.541 177.424 176.870 0.022 0.000 1.014 414 L CA -0.132 54.727 54.840 0.032 0.000 0.814 414 L CB 1.683 43.773 42.059 0.050 0.000 1.257 414 L HN 0.762 nan 8.230 nan 0.000 0.424 415 G N 0.000 108.808 108.800 0.013 0.000 5.446 415 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 415 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 415 G CA 0.000 45.105 45.100 0.009 0.000 0.502 415 G HN 0.000 nan 8.290 nan 0.000 0.925