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 3meb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVFSGFPAS PPDAILNLTV LYNADTNPKK VNLGVGAYRD ESGKPWILPA DATA SEQUENCE VKEAEAIISS DLSKYNKEYP PVAGFPLFLE AAQFLMFGKD SKAAQEGRIA DATA SEQUENCE SCQSLSGTGS LHIGFEFLHL WMPKAEFYMP STTWPNHYGI YDKVFNKLKV DATA SEQUENCE PYKEYTYLRK DGELEIDFSN TKKDIQSAPE KSIFLFHACA HNPSGIDFTE DATA SEQUENCE AQWKELLPIM KEKKHIAFFD SAYQGFATGS FEADAFAVRM FVDAGVEVLV DATA SEQUENCE AQSFSKNFGL YGERIGCLHV VHAGVEGSVE KNKALSAAMV SGMTLQIRKT DATA SEQUENCE WSMSAIHGAY IVQVIVHDKR LLQMFYDNVK EMSARIHRMR SLLHASLAKR DATA SEQUENCE KTPGPGSKGT WDHILTAIGM FTFTGLTPEH VDYLKEKWSI YLVKAGGRMS DATA SEQUENCE MCGLTESNCD YVAEAIHDAV TKLPFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 S N 0.597 116.310 115.700 0.023 0.000 2.572 2 S HA 0.383 4.856 4.470 0.004 0.000 0.279 2 S C 1.314 175.888 174.600 -0.044 0.000 1.341 2 S CA 0.472 58.686 58.200 0.024 0.000 1.043 2 S CB 1.251 64.516 63.200 0.109 0.000 0.887 2 S HN 1.533 nan 8.310 nan 0.000 0.516 3 V N 5.178 124.978 119.914 -0.191 0.000 2.913 3 V HA 0.026 4.148 4.120 0.004 0.000 0.260 3 V C 0.848 176.701 176.094 -0.402 0.000 1.098 3 V CA 1.643 63.731 62.300 -0.353 0.000 1.121 3 V CB -0.843 30.666 31.823 -0.523 0.000 0.714 3 V HN 0.881 nan 8.190 nan 0.000 0.487 4 F N 0.222 120.208 119.950 0.061 0.000 2.727 4 F HA 0.361 4.890 4.527 0.004 0.000 0.302 4 F C 1.572 177.449 175.800 0.128 0.000 1.097 4 F CA 0.281 58.343 58.000 0.103 0.000 1.330 4 F CB -0.560 38.454 39.000 0.024 0.000 1.084 4 F HN 0.104 nan 8.300 nan 0.000 0.578 5 S N 0.523 116.340 115.700 0.194 0.000 2.563 5 S HA 0.323 4.796 4.470 0.004 0.000 0.294 5 S C 1.402 176.088 174.600 0.143 0.000 1.279 5 S CA 0.781 59.068 58.200 0.144 0.000 1.069 5 S CB 0.128 63.376 63.200 0.079 0.000 0.828 5 S HN 0.906 nan 8.310 nan 0.000 0.497 6 G N 3.664 112.548 108.800 0.138 0.000 2.179 6 G HA2 -0.278 3.684 3.960 0.004 0.000 0.260 6 G HA3 -0.278 3.684 3.960 0.004 0.000 0.260 6 G C 0.074 175.051 174.900 0.128 0.000 0.977 6 G CA 0.061 45.224 45.100 0.105 0.000 0.641 6 G HN 0.916 nan 8.290 nan 0.000 0.533 7 F N 3.716 123.712 119.950 0.076 0.000 2.602 7 F HA 0.432 4.961 4.527 0.004 0.000 0.385 7 F C -0.381 175.445 175.800 0.044 0.000 1.063 7 F CA -0.737 57.308 58.000 0.075 0.000 1.233 7 F CB 0.587 39.645 39.000 0.096 0.000 1.067 7 F HN 0.116 nan 8.300 nan 0.000 0.564 8 P HA 0.307 nan 4.420 nan 0.000 0.282 8 P C -1.470 175.867 177.300 0.062 0.000 1.249 8 P CA -0.607 62.447 63.100 -0.076 0.000 0.806 8 P CB 1.276 32.874 31.700 -0.171 0.000 0.984 9 A N 2.348 125.220 122.820 0.086 0.000 2.409 9 A HA 0.386 4.708 4.320 0.004 0.000 0.262 9 A C 0.416 178.036 177.584 0.060 0.000 1.113 9 A CA -0.166 51.932 52.037 0.101 0.000 0.790 9 A CB -0.295 18.748 19.000 0.071 0.000 1.046 9 A HN 0.504 nan 8.150 nan 0.000 0.496 10 S N 3.506 119.250 115.700 0.073 0.000 2.499 10 S HA 0.488 4.961 4.470 0.004 0.000 0.279 10 S C -2.170 172.452 174.600 0.037 0.000 1.219 10 S CA -0.717 57.509 58.200 0.043 0.000 1.062 10 S CB 0.518 63.748 63.200 0.051 0.000 0.978 10 S HN 0.676 nan 8.310 nan 0.000 0.489 11 P HA 0.274 nan 4.420 nan 0.000 0.267 11 P C -2.435 174.878 177.300 0.021 0.000 1.200 11 P CA -0.956 62.158 63.100 0.023 0.000 0.772 11 P CB -0.596 31.115 31.700 0.018 0.000 0.855 12 P HA 0.068 nan 4.420 nan 0.000 0.269 12 P C -0.461 176.846 177.300 0.012 0.000 1.215 12 P CA -0.061 63.050 63.100 0.018 0.000 0.780 12 P CB 0.225 31.938 31.700 0.022 0.000 0.898 13 D N 0.766 121.168 120.400 0.003 0.000 2.533 13 D HA 0.089 4.731 4.640 0.004 0.000 0.236 13 D C 1.139 177.440 176.300 0.002 0.000 1.137 13 D CA 0.323 54.316 54.000 -0.011 0.000 0.867 13 D CB 0.553 41.340 40.800 -0.023 0.000 1.170 13 D HN 0.334 nan 8.370 nan 0.000 0.474 14 A N 3.768 126.586 122.820 -0.003 0.000 2.015 14 A HA -0.077 4.246 4.320 0.004 0.000 0.219 14 A C 1.922 179.525 177.584 0.031 0.000 1.163 14 A CA 0.903 52.951 52.037 0.018 0.000 0.646 14 A CB -0.382 18.626 19.000 0.015 0.000 0.806 14 A HN 0.732 nan 8.150 nan 0.000 0.448 15 I N -1.044 119.536 120.570 0.016 0.000 2.499 15 I HA -0.071 4.102 4.170 0.004 0.000 0.243 15 I C 2.200 178.349 176.117 0.054 0.000 1.085 15 I CA 0.519 61.845 61.300 0.043 0.000 1.422 15 I CB -0.387 37.640 38.000 0.046 0.000 1.165 15 I HN 0.186 nan 8.210 nan 0.000 0.440 16 L N 0.939 122.187 121.223 0.042 0.000 2.079 16 L HA -0.233 4.110 4.340 0.004 0.000 0.210 16 L C 2.199 179.088 176.870 0.031 0.000 1.081 16 L CA 1.552 56.418 54.840 0.043 0.000 0.752 16 L CB -0.796 41.285 42.059 0.037 0.000 0.896 16 L HN 0.367 nan 8.230 nan 0.000 0.433 17 N N 0.290 119.008 118.700 0.029 0.000 2.443 17 N HA -0.145 4.598 4.740 0.004 0.000 0.184 17 N C 1.756 177.281 175.510 0.025 0.000 1.037 17 N CA 0.696 53.762 53.050 0.026 0.000 0.896 17 N CB -0.066 38.440 38.487 0.031 0.000 0.959 17 N HN 0.259 nan 8.380 nan 0.000 0.442 18 L N -0.794 120.454 121.223 0.041 0.000 2.131 18 L HA -0.119 4.224 4.340 0.004 0.000 0.210 18 L C 1.932 178.769 176.870 -0.055 0.000 1.092 18 L CA 1.123 55.988 54.840 0.041 0.000 0.759 18 L CB -0.615 41.510 42.059 0.110 0.000 0.903 18 L HN 0.230 nan 8.230 nan 0.000 0.435 19 T N -0.827 113.713 114.554 -0.023 0.000 2.857 19 T HA -0.102 4.251 4.350 0.004 0.000 0.266 19 T C 2.032 176.731 174.700 -0.002 0.000 1.048 19 T CA 0.975 63.065 62.100 -0.017 0.000 1.139 19 T CB -0.073 68.789 68.868 -0.010 0.000 0.874 19 T HN 0.053 nan 8.240 nan 0.000 0.455 20 V N 1.724 121.628 119.914 -0.017 0.000 2.295 20 V HA -0.132 3.990 4.120 0.004 0.000 0.246 20 V C 2.482 178.541 176.094 -0.059 0.000 1.049 20 V CA 1.536 63.823 62.300 -0.022 0.000 1.024 20 V CB -0.707 31.111 31.823 -0.008 0.000 0.648 20 V HN 0.433 nan 8.190 nan 0.000 0.447 21 L N -1.212 119.954 121.223 -0.094 0.000 2.017 21 L HA -0.207 4.135 4.340 0.004 0.000 0.208 21 L C 2.540 179.207 176.870 -0.339 0.000 1.073 21 L CA 2.154 56.909 54.840 -0.142 0.000 0.745 21 L CB -0.778 41.248 42.059 -0.054 0.000 0.894 21 L HN 0.426 nan 8.230 nan 0.000 0.432 22 Y N 1.332 121.184 120.300 -0.746 0.000 2.207 22 Y HA -0.269 4.283 4.550 0.004 0.000 0.287 22 Y C 2.422 178.160 175.900 -0.271 0.000 1.156 22 Y CA 1.717 59.369 58.100 -0.747 0.000 1.182 22 Y CB -0.225 37.876 38.460 -0.597 0.000 0.979 22 Y HN 0.213 nan 8.280 nan 0.000 0.521 23 N N 0.386 118.986 118.700 -0.167 0.000 2.244 23 N HA -0.094 4.648 4.740 0.004 0.000 0.183 23 N C 1.832 177.234 175.510 -0.179 0.000 1.016 23 N CA 1.304 54.258 53.050 -0.160 0.000 0.866 23 N CB -0.563 37.909 38.487 -0.025 0.000 0.980 23 N HN 0.526 nan 8.380 nan 0.000 0.430 24 A N 0.085 122.820 122.820 -0.142 0.000 2.119 24 A HA -0.052 4.270 4.320 0.004 0.000 0.216 24 A C 0.822 178.342 177.584 -0.106 0.000 1.152 24 A CA 0.174 52.152 52.037 -0.098 0.000 0.708 24 A CB -0.120 18.847 19.000 -0.056 0.000 0.805 24 A HN 0.089 nan 8.150 nan 0.000 0.460 25 D N 0.746 121.053 120.400 -0.154 0.000 2.371 25 D HA 0.096 4.739 4.640 0.004 0.000 0.256 25 D C 1.230 177.456 176.300 -0.123 0.000 1.193 25 D CA 0.956 54.900 54.000 -0.093 0.000 0.881 25 D CB 1.109 41.894 40.800 -0.025 0.000 1.143 25 D HN 0.295 nan 8.370 nan 0.000 0.473 26 T N 0.726 115.238 114.554 -0.070 0.000 3.100 26 T HA -0.045 4.307 4.350 0.004 0.000 0.253 26 T C 0.937 175.600 174.700 -0.062 0.000 1.118 26 T CA -0.533 61.526 62.100 -0.070 0.000 1.058 26 T CB -0.013 68.826 68.868 -0.048 0.000 0.953 26 T HN 0.199 nan 8.240 nan 0.000 0.515 27 N N 3.550 122.221 118.700 -0.048 0.000 2.438 27 N HA 0.103 4.846 4.740 0.004 0.000 0.267 27 N C -1.346 174.133 175.510 -0.051 0.000 1.222 27 N CA -1.993 51.036 53.050 -0.035 0.000 0.930 27 N CB 1.520 40.007 38.487 0.000 0.000 1.083 27 N HN 0.116 nan 8.380 nan 0.000 0.476 28 P HA -0.082 nan 4.420 nan 0.000 0.226 28 P C 0.086 177.334 177.300 -0.087 0.000 1.153 28 P CA 1.099 64.160 63.100 -0.066 0.000 0.777 28 P CB 0.355 32.020 31.700 -0.058 0.000 0.794 29 K N 0.618 120.947 120.400 -0.119 0.000 2.437 29 K HA 0.066 4.389 4.320 0.004 0.000 0.198 29 K C 0.868 177.377 176.600 -0.151 0.000 1.024 29 K CA -0.168 55.955 56.287 -0.273 0.000 1.148 29 K CB 0.040 32.236 32.500 -0.506 0.000 0.860 29 K HN 0.335 nan 8.250 nan 0.000 0.515 30 K N 0.802 121.224 120.400 0.036 0.000 2.469 30 K HA 0.106 4.428 4.320 0.004 0.000 0.274 30 K C -0.368 176.475 176.600 0.405 0.000 0.983 30 K CA -0.042 56.390 56.287 0.242 0.000 0.974 30 K CB 0.761 33.342 32.500 0.135 0.000 0.913 30 K HN -0.276 nan 8.250 nan 0.000 0.493 31 V N 2.119 122.344 119.914 0.518 0.000 2.577 31 V HA 0.122 4.244 4.120 0.004 0.000 0.303 31 V C -0.907 175.342 176.094 0.257 0.000 1.042 31 V CA -1.086 61.419 62.300 0.342 0.000 0.872 31 V CB 1.529 33.502 31.823 0.249 0.000 0.998 31 V HN 0.873 nan 8.190 nan 0.000 0.423 32 N N 4.750 123.330 118.700 -0.200 0.000 2.462 32 N HA 0.431 5.174 4.740 0.004 0.000 0.242 32 N C -0.386 175.044 175.510 -0.134 0.000 1.010 32 N CA -0.253 52.551 53.050 -0.411 0.000 0.939 32 N CB 0.882 38.691 38.487 -1.130 0.000 1.127 32 N HN 0.704 nan 8.380 nan 0.000 0.509 33 L N 2.533 123.774 121.223 0.030 0.000 3.209 33 L HA 0.433 4.776 4.340 0.004 0.000 0.279 33 L C 1.317 178.262 176.870 0.125 0.000 1.301 33 L CA -0.474 54.404 54.840 0.064 0.000 1.004 33 L CB 0.712 42.821 42.059 0.083 0.000 1.402 33 L HN 0.538 nan 8.230 nan 0.000 0.577 34 G N -0.057 108.805 108.800 0.103 0.000 2.766 34 G HA2 0.174 4.136 3.960 0.004 0.000 0.206 34 G HA3 0.174 4.136 3.960 0.004 0.000 0.206 34 G C 0.338 175.351 174.900 0.189 0.000 2.072 34 G CA -0.125 45.058 45.100 0.138 0.000 0.798 34 G HN -0.080 nan 8.290 nan 0.000 0.703 35 V N 2.091 122.089 119.914 0.140 0.000 2.720 35 V HA 0.324 4.446 4.120 0.004 0.000 0.307 35 V C 1.358 177.600 176.094 0.247 0.000 1.071 35 V CA 0.448 62.860 62.300 0.187 0.000 1.199 35 V CB 0.733 32.610 31.823 0.090 0.000 0.900 35 V HN 0.538 nan 8.190 nan 0.000 0.494 36 G N 4.058 113.116 108.800 0.430 0.000 2.605 36 G HA2 0.505 4.467 3.960 0.004 0.000 0.301 36 G HA3 0.505 4.467 3.960 0.004 0.000 0.301 36 G C 0.033 175.026 174.900 0.156 0.000 0.881 36 G CA 0.433 45.689 45.100 0.261 0.000 1.553 36 G HN 1.207 nan 8.290 nan 0.000 0.483 37 A N 2.902 125.734 122.820 0.021 0.000 2.375 37 A HA 0.561 4.884 4.320 0.004 0.000 0.295 37 A C -0.781 176.817 177.584 0.024 0.000 1.066 37 A CA -0.817 51.163 52.037 -0.095 0.000 0.722 37 A CB 1.003 19.740 19.000 -0.439 0.000 1.206 37 A HN 0.647 nan 8.150 nan 0.000 0.435 38 Y N 3.098 123.504 120.300 0.176 0.000 2.805 38 Y HA 0.261 4.813 4.550 0.003 0.000 0.337 38 Y C 0.428 176.407 175.900 0.132 0.000 1.252 38 Y CA 1.025 59.240 58.100 0.193 0.000 1.515 38 Y CB 0.451 39.146 38.460 0.391 0.000 1.305 38 Y HN 0.630 nan 8.280 nan 0.000 0.600 39 R N 4.311 124.258 120.500 -0.923 0.000 2.744 39 R HA 0.219 4.561 4.340 0.004 0.000 0.279 39 R C -0.702 175.019 176.300 -0.966 0.000 0.977 39 R CA -0.912 54.808 56.100 -0.632 0.000 0.906 39 R CB 1.380 31.489 30.300 -0.318 0.000 1.197 39 R HN 0.825 nan 8.270 nan 0.000 0.463 40 D N 0.613 120.762 120.400 -0.419 0.000 2.414 40 D HA -0.004 4.638 4.640 0.004 0.000 0.259 40 D C 0.533 176.706 176.300 -0.213 0.000 1.269 40 D CA -0.271 53.541 54.000 -0.313 0.000 1.028 40 D CB 0.550 41.249 40.800 -0.168 0.000 1.093 40 D HN 0.337 nan 8.370 nan 0.000 0.545 41 E N -0.890 119.222 120.200 -0.146 0.000 2.219 41 E HA -0.118 4.235 4.350 0.004 0.000 0.198 41 E C 1.548 178.113 176.600 -0.058 0.000 0.998 41 E CA 1.552 57.900 56.400 -0.087 0.000 0.818 41 E CB -0.197 29.468 29.700 -0.059 0.000 0.741 41 E HN 0.360 nan 8.360 nan 0.000 0.477 42 S N -1.255 114.419 115.700 -0.043 0.000 2.577 42 S HA 0.273 4.745 4.470 0.004 0.000 0.219 42 S C 1.098 175.685 174.600 -0.022 0.000 0.962 42 S CA 0.353 58.543 58.200 -0.018 0.000 0.921 42 S CB 0.768 63.973 63.200 0.008 0.000 0.789 42 S HN 0.438 nan 8.310 nan 0.000 0.497 43 G N 1.988 110.753 108.800 -0.058 0.000 2.176 43 G HA2 -0.258 3.705 3.960 0.004 0.000 0.252 43 G HA3 -0.258 3.705 3.960 0.004 0.000 0.252 43 G C -0.198 174.677 174.900 -0.042 0.000 1.024 43 G CA 0.074 45.133 45.100 -0.068 0.000 0.755 43 G HN 0.455 nan 8.290 nan 0.000 0.507 44 K N 0.110 120.497 120.400 -0.021 0.000 2.208 44 K HA 0.545 4.868 4.320 0.004 0.000 0.247 44 K C -2.511 174.131 176.600 0.069 0.000 0.953 44 K CA -2.413 53.896 56.287 0.036 0.000 0.837 44 K CB 1.774 34.318 32.500 0.073 0.000 1.131 44 K HN -0.089 nan 8.250 nan 0.000 0.431 45 P HA -0.126 nan 4.420 nan 0.000 0.264 45 P C -1.382 176.102 177.300 0.306 0.000 1.179 45 P CA 0.225 63.423 63.100 0.164 0.000 0.763 45 P CB 0.301 32.074 31.700 0.121 0.000 0.806 46 W N 5.586 126.998 121.300 0.186 0.000 2.499 46 W HA 0.365 5.026 4.660 0.002 0.000 0.320 46 W C -1.245 175.421 176.519 0.245 0.000 1.010 46 W CA -0.632 56.853 57.345 0.234 0.000 1.267 46 W CB 0.723 30.410 29.460 0.379 0.000 1.316 46 W HN 0.179 nan 8.180 nan 0.000 0.431 47 I N 7.295 127.771 120.570 -0.157 0.000 2.436 47 I HA -0.008 4.165 4.170 0.004 0.000 0.289 47 I C 0.415 176.072 176.117 -0.767 0.000 1.083 47 I CA -0.645 60.491 61.300 -0.272 0.000 1.372 47 I CB 0.117 38.035 38.000 -0.137 0.000 1.408 47 I HN 0.177 nan 8.210 nan 0.000 0.516 48 L N 10.414 131.250 121.223 -0.645 0.000 2.540 48 L HA 0.012 4.355 4.340 0.004 0.000 0.276 48 L C -1.191 175.395 176.870 -0.474 0.000 1.212 48 L CA -0.345 54.022 54.840 -0.788 0.000 0.893 48 L CB -0.312 41.588 42.059 -0.265 0.000 1.138 48 L HN 0.392 nan 8.230 nan 0.000 0.491 49 P HA -0.219 nan 4.420 nan 0.000 0.216 49 P C 1.262 178.505 177.300 -0.095 0.000 1.150 49 P CA 1.801 64.800 63.100 -0.168 0.000 0.843 49 P CB 0.190 31.856 31.700 -0.057 0.000 0.787 50 A N -0.755 122.028 122.820 -0.061 0.000 1.902 50 A HA -0.163 4.159 4.320 0.004 0.000 0.217 50 A C 2.304 179.873 177.584 -0.024 0.000 1.181 50 A CA 1.847 53.876 52.037 -0.014 0.000 0.623 50 A CB -1.670 17.367 19.000 0.062 0.000 0.818 50 A HN 0.049 nan 8.150 nan 0.000 0.443 51 V N 0.252 120.153 119.914 -0.021 0.000 2.358 51 V HA -0.210 3.912 4.120 0.004 0.000 0.246 51 V C 3.159 179.222 176.094 -0.052 0.000 1.047 51 V CA 2.544 64.832 62.300 -0.020 0.000 1.035 51 V CB -1.281 30.552 31.823 0.017 0.000 0.658 51 V HN 0.738 nan 8.190 nan 0.000 0.452 52 K N 0.051 120.405 120.400 -0.078 0.000 2.063 52 K HA -0.255 4.067 4.320 0.004 0.000 0.208 52 K C 1.971 178.536 176.600 -0.059 0.000 1.048 52 K CA 1.877 58.124 56.287 -0.066 0.000 0.928 52 K CB -0.716 31.737 32.500 -0.078 0.000 0.713 52 K HN 0.634 nan 8.250 nan 0.000 0.442 53 E N -0.158 120.005 120.200 -0.061 0.000 2.077 53 E HA -0.093 4.259 4.350 0.004 0.000 0.193 53 E C 2.499 179.047 176.600 -0.087 0.000 0.989 53 E CA 1.108 57.470 56.400 -0.062 0.000 0.800 53 E CB -0.333 29.334 29.700 -0.054 0.000 0.746 53 E HN 0.597 nan 8.360 nan 0.000 0.452 54 A N 1.896 124.658 122.820 -0.098 0.000 1.883 54 A HA -0.217 4.106 4.320 0.004 0.000 0.217 54 A C 2.081 179.556 177.584 -0.181 0.000 1.186 54 A CA 1.340 53.288 52.037 -0.148 0.000 0.624 54 A CB -0.350 18.566 19.000 -0.140 0.000 0.822 54 A HN 0.083 nan 8.150 nan 0.000 0.444 55 E N -0.127 120.002 120.200 -0.118 0.000 2.058 55 E HA -0.196 4.156 4.350 0.004 0.000 0.194 55 E C 2.395 178.938 176.600 -0.095 0.000 0.997 55 E CA 1.372 57.722 56.400 -0.085 0.000 0.801 55 E CB -0.611 29.082 29.700 -0.012 0.000 0.746 55 E HN 0.558 nan 8.360 nan 0.000 0.450 56 A N 0.906 123.678 122.820 -0.081 0.000 1.940 56 A HA -0.176 4.147 4.320 0.004 0.000 0.219 56 A C 2.340 179.861 177.584 -0.104 0.000 1.176 56 A CA 1.274 53.268 52.037 -0.072 0.000 0.631 56 A CB -0.623 18.345 19.000 -0.054 0.000 0.814 56 A HN 0.199 nan 8.150 nan 0.000 0.446 57 I N 0.185 120.664 120.570 -0.152 0.000 2.163 57 I HA -0.225 3.948 4.170 0.004 0.000 0.240 57 I C 2.458 178.391 176.117 -0.307 0.000 1.081 57 I CA 1.735 62.923 61.300 -0.187 0.000 1.353 57 I CB -0.290 37.587 38.000 -0.205 0.000 1.054 57 I HN 0.564 nan 8.210 nan 0.000 0.407 58 I N -2.477 117.791 120.570 -0.504 0.000 2.617 58 I HA -0.076 4.097 4.170 0.004 0.000 0.256 58 I C 2.159 178.103 176.117 -0.288 0.000 1.167 58 I CA 1.069 61.884 61.300 -0.808 0.000 1.469 58 I CB -0.379 37.010 38.000 -1.018 0.000 1.098 58 I HN -0.030 nan 8.210 nan 0.000 0.436 59 S N 0.944 116.560 115.700 -0.141 0.000 2.522 59 S HA 0.007 4.480 4.470 0.004 0.000 0.227 59 S C 1.959 176.546 174.600 -0.021 0.000 0.986 59 S CA 1.089 59.270 58.200 -0.031 0.000 0.929 59 S CB -0.093 63.104 63.200 -0.005 0.000 0.769 59 S HN 0.526 nan 8.310 nan 0.000 0.529 60 S N 0.784 116.462 115.700 -0.036 0.000 2.478 60 S HA 0.072 4.545 4.470 0.004 0.000 0.222 60 S C 0.413 175.017 174.600 0.007 0.000 1.008 60 S CA 0.199 58.390 58.200 -0.015 0.000 0.928 60 S CB 0.115 63.301 63.200 -0.023 0.000 0.781 60 S HN 0.418 nan 8.310 nan 0.000 0.518 61 D N 0.638 121.061 120.400 0.037 0.000 2.358 61 D HA 0.265 4.907 4.640 0.004 0.000 0.253 61 D C 0.139 176.476 176.300 0.062 0.000 1.288 61 D CA -0.252 53.774 54.000 0.043 0.000 0.950 61 D CB 0.441 41.266 40.800 0.041 0.000 1.197 61 D HN 0.052 nan 8.370 nan 0.000 0.550 62 L N 1.704 122.946 121.223 0.033 0.000 2.591 62 L HA 0.100 4.443 4.340 0.004 0.000 0.228 62 L C 1.848 178.723 176.870 0.008 0.000 1.133 62 L CA 0.082 54.946 54.840 0.040 0.000 0.880 62 L CB 0.062 42.146 42.059 0.042 0.000 1.033 62 L HN 0.186 nan 8.230 nan 0.000 0.450 63 S N -0.010 115.676 115.700 -0.024 0.000 2.371 63 S HA -0.107 4.366 4.470 0.004 0.000 0.221 63 S C 1.955 176.486 174.600 -0.115 0.000 1.036 63 S CA 0.866 59.036 58.200 -0.050 0.000 0.965 63 S CB 0.142 63.313 63.200 -0.048 0.000 0.845 63 S HN 0.326 nan 8.310 nan 0.000 0.475 64 K N 0.313 120.601 120.400 -0.186 0.000 2.001 64 K HA -0.070 4.252 4.320 0.004 0.000 0.208 64 K C -0.191 176.035 176.600 -0.624 0.000 1.048 64 K CA 1.169 57.208 56.287 -0.414 0.000 0.932 64 K CB -0.133 32.070 32.500 -0.495 0.000 0.715 64 K HN 0.309 nan 8.250 nan 0.000 0.437 65 Y N 2.357 122.470 120.300 -0.312 0.000 2.812 65 Y HA 0.114 4.667 4.550 0.004 0.000 0.354 65 Y C -0.120 175.701 175.900 -0.132 0.000 1.276 65 Y CA -1.328 56.447 58.100 -0.543 0.000 1.639 65 Y CB -0.546 37.455 38.460 -0.765 0.000 1.741 65 Y HN 0.259 nan 8.280 nan 0.000 0.479 66 N N 0.033 118.780 118.700 0.078 0.000 2.364 66 N HA 0.127 4.870 4.740 0.004 0.000 0.264 66 N C 0.010 175.672 175.510 0.254 0.000 1.263 66 N CA -0.566 52.564 53.050 0.133 0.000 0.959 66 N CB 0.729 39.254 38.487 0.063 0.000 1.204 66 N HN 0.216 nan 8.380 nan 0.000 0.550 67 K N -0.967 119.524 120.400 0.152 0.000 2.514 67 K HA 0.171 4.493 4.320 0.004 0.000 0.207 67 K C -0.495 176.126 176.600 0.035 0.000 1.035 67 K CA -0.371 55.990 56.287 0.123 0.000 1.113 67 K CB 0.289 32.832 32.500 0.070 0.000 0.846 67 K HN 0.515 nan 8.250 nan 0.000 0.491 68 E N 0.359 120.596 120.200 0.062 0.000 2.369 68 E HA 0.050 4.402 4.350 0.004 0.000 0.255 68 E C -0.178 176.447 176.600 0.042 0.000 1.172 68 E CA -0.219 56.177 56.400 -0.006 0.000 0.932 68 E CB 0.290 30.026 29.700 0.060 0.000 1.040 68 E HN 0.007 nan 8.360 nan 0.000 0.454 69 Y N 1.763 122.101 120.300 0.064 0.000 2.721 69 Y HA 0.021 4.573 4.550 0.004 0.000 0.329 69 Y C -1.320 174.597 175.900 0.029 0.000 1.211 69 Y CA -1.020 57.099 58.100 0.031 0.000 1.512 69 Y CB -0.601 37.871 38.460 0.020 0.000 1.249 69 Y HN 0.232 nan 8.280 nan 0.000 0.549 70 P HA 0.178 nan 4.420 nan 0.000 0.275 70 P C -2.636 174.628 177.300 -0.059 0.000 1.266 70 P CA -1.630 61.413 63.100 -0.095 0.000 0.793 70 P CB 0.218 31.538 31.700 -0.634 0.000 1.074 71 P HA -0.058 nan 4.420 nan 0.000 0.267 71 P C 1.342 178.597 177.300 -0.076 0.000 1.200 71 P CA -0.010 63.073 63.100 -0.028 0.000 0.772 71 P CB 0.111 31.823 31.700 0.021 0.000 0.855 72 V N 0.890 120.776 119.914 -0.047 0.000 2.392 72 V HA -0.253 3.869 4.120 0.004 0.000 0.249 72 V C 1.818 177.886 176.094 -0.043 0.000 1.059 72 V CA 2.128 64.395 62.300 -0.056 0.000 1.051 72 V CB -2.092 29.696 31.823 -0.058 0.000 0.658 72 V HN 0.534 nan 8.190 nan 0.000 0.455 73 A N -0.001 122.806 122.820 -0.021 0.000 2.169 73 A HA 0.541 4.864 4.320 0.004 0.000 0.212 73 A C 1.414 179.012 177.584 0.024 0.000 1.153 73 A CA 1.101 53.144 52.037 0.011 0.000 0.756 73 A CB -0.695 18.324 19.000 0.032 0.000 0.813 73 A HN 1.924 nan 8.150 nan 0.000 0.471 74 G N -1.866 106.902 108.800 -0.053 0.000 2.497 74 G HA2 0.150 4.112 3.960 0.004 0.000 0.686 74 G HA3 0.150 4.112 3.960 0.004 0.000 0.686 74 G C -0.600 174.260 174.900 -0.066 0.000 1.288 74 G CA -0.814 44.200 45.100 -0.145 0.000 0.899 74 G HN 0.355 nan 8.290 nan 0.000 0.608 75 F N 0.829 120.851 119.950 0.119 0.000 2.608 75 F HA 0.326 4.855 4.527 0.004 0.000 0.380 75 F C -0.489 175.421 175.800 0.183 0.000 1.083 75 F CA -0.847 57.234 58.000 0.136 0.000 1.266 75 F CB 0.340 39.424 39.000 0.139 0.000 1.076 75 F HN 0.204 nan 8.300 nan 0.000 0.574 76 P HA -0.195 nan 4.420 nan 0.000 0.216 76 P C 1.930 179.351 177.300 0.201 0.000 1.153 76 P CA 1.499 64.723 63.100 0.206 0.000 0.858 76 P CB 0.140 31.921 31.700 0.135 0.000 0.789 77 L N -2.487 118.839 121.223 0.173 0.000 2.079 77 L HA -0.202 4.140 4.340 0.004 0.000 0.210 77 L C 2.405 179.466 176.870 0.318 0.000 1.081 77 L CA 1.450 56.352 54.840 0.103 0.000 0.752 77 L CB -0.882 41.102 42.059 -0.126 0.000 0.896 77 L HN -0.028 nan 8.230 nan 0.000 0.433 78 F N 0.627 120.720 119.950 0.237 0.000 2.113 78 F HA -0.198 4.331 4.527 0.004 0.000 0.297 78 F C 2.192 178.115 175.800 0.206 0.000 1.103 78 F CA 1.478 59.601 58.000 0.204 0.000 1.248 78 F CB -0.228 38.900 39.000 0.213 0.000 0.999 78 F HN -0.147 nan 8.300 nan 0.000 0.475 79 L N 0.270 121.555 121.223 0.103 0.000 2.046 79 L HA -0.225 4.118 4.340 0.004 0.000 0.208 79 L C 2.582 179.484 176.870 0.053 0.000 1.077 79 L CA 2.000 56.855 54.840 0.025 0.000 0.747 79 L CB -0.931 41.226 42.059 0.164 0.000 0.896 79 L HN 0.287 nan 8.230 nan 0.000 0.432 80 E N 0.395 120.669 120.200 0.124 0.000 2.077 80 E HA -0.258 4.094 4.350 0.004 0.000 0.193 80 E C 2.223 178.890 176.600 0.112 0.000 0.989 80 E CA 1.241 57.734 56.400 0.155 0.000 0.800 80 E CB 0.002 29.834 29.700 0.220 0.000 0.746 80 E HN 0.454 nan 8.360 nan 0.000 0.452 81 A N 1.287 124.134 122.820 0.045 0.000 1.883 81 A HA -0.157 4.166 4.320 0.004 0.000 0.217 81 A C 2.419 180.002 177.584 -0.001 0.000 1.186 81 A CA 2.074 54.051 52.037 -0.100 0.000 0.624 81 A CB -0.895 17.998 19.000 -0.177 0.000 0.822 81 A HN 0.434 nan 8.150 nan 0.000 0.444 82 A N -0.847 121.901 122.820 -0.120 0.000 1.877 82 A HA -0.210 4.113 4.320 0.004 0.000 0.216 82 A C 2.139 179.863 177.584 0.234 0.000 1.186 82 A CA 1.694 53.799 52.037 0.113 0.000 0.620 82 A CB -0.629 18.351 19.000 -0.033 0.000 0.822 82 A HN 0.657 nan 8.150 nan 0.000 0.443 83 Q N -1.643 118.301 119.800 0.241 0.000 2.061 83 Q HA -0.189 4.153 4.340 0.004 0.000 0.204 83 Q C 1.930 178.066 176.000 0.227 0.000 0.984 83 Q CA 1.699 57.658 55.803 0.260 0.000 0.846 83 Q CB -0.395 28.495 28.738 0.253 0.000 0.902 83 Q HN 0.764 nan 8.270 nan 0.000 0.421 84 F N 1.302 121.294 119.950 0.070 0.000 2.091 84 F HA -0.265 4.265 4.527 0.004 0.000 0.299 84 F C 1.744 177.579 175.800 0.059 0.000 1.103 84 F CA 1.482 59.508 58.000 0.043 0.000 1.228 84 F CB -0.186 38.796 39.000 -0.030 0.000 0.984 84 F HN -0.030 nan 8.300 nan 0.000 0.477 85 L N -0.703 120.533 121.223 0.022 0.000 2.093 85 L HA -0.197 4.145 4.340 0.004 0.000 0.208 85 L C 2.417 179.260 176.870 -0.045 0.000 1.085 85 L CA 1.474 56.321 54.840 0.011 0.000 0.755 85 L CB -0.544 41.730 42.059 0.359 0.000 0.904 85 L HN 0.355 nan 8.230 nan 0.000 0.435 86 M N -0.634 118.856 119.600 -0.184 0.000 2.216 86 M HA -0.060 4.422 4.480 0.004 0.000 0.264 86 M C 1.456 177.354 176.300 -0.670 0.000 1.080 86 M CA 1.945 56.921 55.300 -0.541 0.000 1.153 86 M CB -0.158 31.815 32.600 -1.046 0.000 1.356 86 M HN 0.031 nan 8.290 nan 0.000 0.432 87 F N 0.285 120.126 119.950 -0.182 0.000 2.721 87 F HA 0.566 5.095 4.527 0.004 0.000 0.301 87 F C 1.333 177.032 175.800 -0.169 0.000 1.096 87 F CA 0.246 58.135 58.000 -0.185 0.000 1.308 87 F CB -0.490 38.399 39.000 -0.186 0.000 1.086 87 F HN 0.307 nan 8.300 nan 0.000 0.587 88 G N 0.975 109.715 108.800 -0.100 0.000 2.707 88 G HA2 -0.159 3.803 3.960 0.004 0.000 0.686 88 G HA3 -0.159 3.803 3.960 0.004 0.000 0.686 88 G C -0.914 173.971 174.900 -0.025 0.000 1.315 88 G CA -1.153 43.851 45.100 -0.161 0.000 0.832 88 G HN 0.207 nan 8.290 nan 0.000 0.573 89 K N 1.163 121.593 120.400 0.049 0.000 2.339 89 K HA 0.456 4.778 4.320 0.004 0.000 0.286 89 K C 0.615 177.300 176.600 0.142 0.000 1.050 89 K CA 0.663 57.111 56.287 0.268 0.000 0.956 89 K CB 0.185 32.899 32.500 0.356 0.000 0.990 89 K HN 0.668 nan 8.250 nan 0.000 0.475 90 D N 2.395 122.874 120.400 0.132 0.000 2.697 90 D HA -0.195 4.448 4.640 0.004 0.000 0.235 90 D C -0.700 175.623 176.300 0.038 0.000 1.167 90 D CA 1.304 55.347 54.000 0.071 0.000 0.656 90 D CB -1.345 39.490 40.800 0.059 0.000 1.025 90 D HN 0.695 nan 8.370 nan 0.000 0.419 91 S N -0.924 114.795 115.700 0.031 0.000 2.569 91 S HA -0.003 4.469 4.470 0.004 0.000 0.274 91 S C 1.431 176.012 174.600 -0.033 0.000 1.353 91 S CA -0.052 58.148 58.200 -0.001 0.000 1.023 91 S CB 2.277 65.475 63.200 -0.003 0.000 0.876 91 S HN 0.384 nan 8.310 nan 0.000 0.540 92 K N 1.282 121.658 120.400 -0.040 0.000 2.063 92 K HA -0.182 4.140 4.320 0.004 0.000 0.208 92 K C 2.234 178.781 176.600 -0.088 0.000 1.048 92 K CA 1.460 57.717 56.287 -0.051 0.000 0.928 92 K CB -0.898 31.576 32.500 -0.044 0.000 0.713 92 K HN 0.797 nan 8.250 nan 0.000 0.442 93 A N 1.002 123.741 122.820 -0.135 0.000 1.902 93 A HA -0.108 4.214 4.320 0.004 0.000 0.217 93 A C 2.327 179.784 177.584 -0.212 0.000 1.181 93 A CA 1.900 53.809 52.037 -0.213 0.000 0.623 93 A CB -0.766 18.036 19.000 -0.329 0.000 0.818 93 A HN 0.498 nan 8.150 nan 0.000 0.443 94 A N -0.802 121.910 122.820 -0.180 0.000 1.877 94 A HA -0.208 4.114 4.320 0.004 0.000 0.216 94 A C 2.118 179.660 177.584 -0.071 0.000 1.186 94 A CA 1.576 53.540 52.037 -0.121 0.000 0.620 94 A CB -0.604 18.359 19.000 -0.062 0.000 0.822 94 A HN 0.626 nan 8.150 nan 0.000 0.443 95 Q N -0.501 119.267 119.800 -0.054 0.000 2.170 95 Q HA -0.184 4.158 4.340 0.004 0.000 0.203 95 Q C 1.343 177.322 176.000 -0.036 0.000 0.976 95 Q CA 1.525 57.309 55.803 -0.031 0.000 0.858 95 Q CB -0.154 28.571 28.738 -0.022 0.000 0.907 95 Q HN 0.776 nan 8.270 nan 0.000 0.433 96 E N -0.831 119.333 120.200 -0.060 0.000 2.489 96 E HA 0.077 4.430 4.350 0.004 0.000 0.193 96 E C 0.657 177.222 176.600 -0.058 0.000 1.057 96 E CA 0.265 56.632 56.400 -0.056 0.000 0.866 96 E CB 0.447 30.104 29.700 -0.072 0.000 0.916 96 E HN 0.466 nan 8.360 nan 0.000 0.500 97 G N 2.115 110.874 108.800 -0.068 0.000 2.147 97 G HA2 -0.341 3.622 3.960 0.004 0.000 0.244 97 G HA3 -0.341 3.622 3.960 0.004 0.000 0.244 97 G C 0.767 175.613 174.900 -0.089 0.000 1.005 97 G CA 0.341 45.416 45.100 -0.041 0.000 0.713 97 G HN 0.253 nan 8.290 nan 0.000 0.515 98 R N -0.821 119.525 120.500 -0.258 0.000 2.280 98 R HA 0.341 4.683 4.340 0.004 0.000 0.195 98 R C 0.991 177.040 176.300 -0.418 0.000 0.935 98 R CA 0.298 56.035 56.100 -0.606 0.000 1.033 98 R CB 0.340 30.299 30.300 -0.568 0.000 0.964 98 R HN 0.519 nan 8.270 nan 0.000 0.489 99 I N 1.208 121.629 120.570 -0.250 0.000 2.321 99 I HA 0.270 4.443 4.170 0.004 0.000 0.291 99 I C -0.236 175.857 176.117 -0.039 0.000 0.998 99 I CA -0.689 60.491 61.300 -0.200 0.000 1.227 99 I CB 1.701 39.517 38.000 -0.307 0.000 1.368 99 I HN -0.050 nan 8.210 nan 0.000 0.466 100 A N 5.167 127.993 122.820 0.011 0.000 2.256 100 A HA 0.715 5.037 4.320 0.004 0.000 0.317 100 A C -0.311 177.309 177.584 0.059 0.000 1.318 100 A CA -0.342 51.716 52.037 0.034 0.000 0.894 100 A CB 0.537 19.544 19.000 0.012 0.000 1.165 100 A HN 0.634 nan 8.150 nan 0.000 0.525 101 S N 0.743 116.494 115.700 0.086 0.000 2.500 101 S HA 0.624 5.096 4.470 0.004 0.000 0.301 101 S C -0.893 173.725 174.600 0.029 0.000 1.092 101 S CA -0.565 57.693 58.200 0.096 0.000 1.030 101 S CB 1.384 64.727 63.200 0.237 0.000 1.031 101 S HN 1.016 nan 8.310 nan 0.000 0.483 102 C N 3.806 123.090 119.300 -0.026 0.000 2.516 102 C HA 0.459 4.922 4.460 0.004 0.000 0.338 102 C C -0.177 174.851 174.990 0.064 0.000 1.132 102 C CA -0.517 58.515 59.018 0.023 0.000 1.310 102 C CB 0.758 28.494 27.740 -0.005 0.000 1.898 102 C HN 1.026 nan 8.230 nan 0.000 0.452 103 Q N 3.432 123.327 119.800 0.158 0.000 2.333 103 Q HA 0.390 4.733 4.340 0.004 0.000 0.299 103 Q C 0.012 176.106 176.000 0.157 0.000 1.067 103 Q CA 0.922 56.852 55.803 0.212 0.000 0.943 103 Q CB 0.620 29.413 28.738 0.091 0.000 1.233 103 Q HN 0.892 nan 8.270 nan 0.000 0.401 104 S N 2.284 118.078 115.700 0.158 0.000 2.794 104 S HA 0.459 4.931 4.470 0.004 0.000 0.299 104 S C -1.108 173.539 174.600 0.079 0.000 1.179 104 S CA -0.840 57.498 58.200 0.231 0.000 0.838 104 S CB 0.846 64.204 63.200 0.264 0.000 1.206 104 S HN 0.645 nan 8.310 nan 0.000 0.523 105 L N 2.857 124.065 121.223 -0.025 0.000 2.384 105 L HA 0.327 4.669 4.340 0.004 0.000 0.258 105 L C 0.787 177.585 176.870 -0.120 0.000 1.266 105 L CA 0.171 54.865 54.840 -0.244 0.000 1.162 105 L CB -0.488 41.178 42.059 -0.654 0.000 1.375 105 L HN 0.859 nan 8.230 nan 0.000 0.420 106 S N 1.822 117.483 115.700 -0.065 0.000 3.109 106 S HA -0.262 4.210 4.470 0.004 0.000 0.632 106 S C 1.581 176.150 174.600 -0.052 0.000 2.927 106 S CA 0.889 59.055 58.200 -0.057 0.000 3.233 106 S CB -0.973 62.200 63.200 -0.045 0.000 0.325 106 S HN 0.821 nan 8.310 nan 0.000 1.720 107 G N -0.165 108.588 108.800 -0.078 0.000 2.446 107 G HA2 -0.142 3.820 3.960 0.004 0.000 0.217 107 G HA3 -0.142 3.820 3.960 0.004 0.000 0.217 107 G C 1.460 176.367 174.900 0.011 0.000 1.168 107 G CA 1.852 46.909 45.100 -0.072 0.000 0.771 107 G HN 0.886 nan 8.290 nan 0.000 0.551 108 T N 0.936 115.520 114.554 0.050 0.000 2.708 108 T HA -0.051 4.301 4.350 0.004 0.000 0.266 108 T C 2.480 177.241 174.700 0.101 0.000 1.037 108 T CA 1.541 63.717 62.100 0.127 0.000 1.146 108 T CB -0.611 68.359 68.868 0.169 0.000 0.865 108 T HN 0.365 nan 8.240 nan 0.000 0.435 109 G N 0.699 109.538 108.800 0.065 0.000 2.422 109 G HA2 -0.137 3.826 3.960 0.004 0.000 0.218 109 G HA3 -0.137 3.826 3.960 0.004 0.000 0.218 109 G C 1.852 176.919 174.900 0.279 0.000 1.140 109 G CA 0.897 46.090 45.100 0.155 0.000 0.775 109 G HN 0.487 nan 8.290 nan 0.000 0.545 110 S N 0.450 116.247 115.700 0.162 0.000 2.368 110 S HA 0.009 4.482 4.470 0.004 0.000 0.224 110 S C 2.285 177.003 174.600 0.197 0.000 1.029 110 S CA 0.681 58.981 58.200 0.166 0.000 0.988 110 S CB -0.194 63.063 63.200 0.095 0.000 0.838 110 S HN 0.310 nan 8.310 nan 0.000 0.462 111 L N 0.586 121.865 121.223 0.092 0.000 2.017 111 L HA -0.140 4.203 4.340 0.004 0.000 0.208 111 L C 2.489 179.144 176.870 -0.358 0.000 1.073 111 L CA 1.728 56.438 54.840 -0.218 0.000 0.745 111 L CB -0.766 41.027 42.059 -0.444 0.000 0.894 111 L HN 0.346 nan 8.230 nan 0.000 0.432 112 H N 0.469 119.436 119.070 -0.172 0.000 2.265 112 H HA -0.233 4.325 4.556 0.004 0.000 0.293 112 H C 2.134 177.539 175.328 0.129 0.000 1.089 112 H CA 2.256 58.293 56.048 -0.018 0.000 1.244 112 H CB -0.009 29.824 29.762 0.118 0.000 1.355 112 H HN 0.064 nan 8.280 nan 0.000 0.485 113 I N 0.352 120.950 120.570 0.048 0.000 2.315 113 I HA -0.118 4.055 4.170 0.004 0.000 0.248 113 I C 2.696 178.919 176.117 0.176 0.000 1.117 113 I CA 1.404 62.717 61.300 0.022 0.000 1.404 113 I CB -1.658 36.415 38.000 0.122 0.000 1.071 113 I HN 0.545 nan 8.210 nan 0.000 0.419 114 G N 0.327 109.317 108.800 0.317 0.000 2.394 114 G HA2 -0.207 3.756 3.960 0.004 0.000 0.215 114 G HA3 -0.207 3.756 3.960 0.004 0.000 0.215 114 G C 1.521 176.942 174.900 0.868 0.000 1.165 114 G CA 0.120 45.568 45.100 0.581 0.000 0.784 114 G HN 0.131 nan 8.290 nan 0.000 0.535 115 F N 1.224 121.419 119.950 0.410 0.000 2.095 115 F HA -0.022 4.507 4.527 0.004 0.000 0.298 115 F C 2.543 178.414 175.800 0.120 0.000 1.104 115 F CA 1.111 59.288 58.000 0.295 0.000 1.232 115 F CB -0.878 38.198 39.000 0.127 0.000 0.987 115 F HN 0.315 nan 8.300 nan 0.000 0.475 116 E N -0.432 119.869 120.200 0.168 0.000 2.106 116 E HA -0.258 4.095 4.350 0.004 0.000 0.192 116 E C 2.339 179.023 176.600 0.139 0.000 0.984 116 E CA 0.950 57.348 56.400 -0.003 0.000 0.806 116 E CB -0.471 29.131 29.700 -0.164 0.000 0.750 116 E HN 0.317 nan 8.360 nan 0.000 0.458 117 F N 1.281 121.297 119.950 0.111 0.000 2.091 117 F HA -0.222 4.308 4.527 0.004 0.000 0.299 117 F C 1.892 177.829 175.800 0.229 0.000 1.103 117 F CA 1.633 59.719 58.000 0.143 0.000 1.228 117 F CB -0.103 38.990 39.000 0.155 0.000 0.984 117 F HN 0.009 nan 8.300 nan 0.000 0.477 118 L N -0.994 120.524 121.223 0.492 0.000 2.109 118 L HA -0.179 4.164 4.340 0.004 0.000 0.207 118 L C 2.433 179.474 176.870 0.284 0.000 1.086 118 L CA 1.371 56.478 54.840 0.444 0.000 0.760 118 L CB -0.969 41.473 42.059 0.640 0.000 0.910 118 L HN 0.202 nan 8.230 nan 0.000 0.437 119 H N 0.376 119.464 119.070 0.031 0.000 2.423 119 H HA -0.101 4.457 4.556 0.004 0.000 0.297 119 H C 2.102 177.356 175.328 -0.124 0.000 1.075 119 H CA 1.491 57.419 56.048 -0.200 0.000 1.342 119 H CB 0.068 29.315 29.762 -0.858 0.000 1.395 119 H HN 0.150 nan 8.280 nan 0.000 0.530 120 L N -1.134 120.007 121.223 -0.137 0.000 2.044 120 L HA -0.155 4.187 4.340 0.004 0.000 0.205 120 L C 2.533 179.356 176.870 -0.079 0.000 1.075 120 L CA 1.200 55.950 54.840 -0.151 0.000 0.747 120 L CB -0.531 41.476 42.059 -0.086 0.000 0.903 120 L HN 0.488 nan 8.230 nan 0.000 0.435 121 W N 1.769 122.918 121.300 -0.253 0.000 2.453 121 W HA -0.051 4.612 4.660 0.004 0.000 0.289 121 W C 0.935 177.384 176.519 -0.118 0.000 1.215 121 W CA 0.710 57.917 57.345 -0.230 0.000 1.297 121 W CB 0.329 29.572 29.460 -0.362 0.000 1.113 121 W HN 0.080 nan 8.180 nan 0.000 0.551 122 M N 0.589 120.109 119.600 -0.133 0.000 2.693 122 M HA 0.318 4.800 4.480 0.004 0.000 0.224 122 M C -2.261 174.013 176.300 -0.043 0.000 1.149 122 M CA -1.496 53.708 55.300 -0.160 0.000 0.622 122 M CB 0.702 33.303 32.600 0.001 0.000 1.443 122 M HN -0.377 nan 8.290 nan 0.000 0.431 123 P HA -0.096 nan 4.420 nan 0.000 0.225 123 P C 0.597 177.911 177.300 0.024 0.000 1.148 123 P CA 1.282 64.288 63.100 -0.156 0.000 0.779 123 P CB 0.120 31.659 31.700 -0.269 0.000 0.780 124 K N -0.660 119.750 120.400 0.016 0.000 2.393 124 K HA 0.239 4.562 4.320 0.004 0.000 0.193 124 K C 0.934 177.599 176.600 0.108 0.000 1.026 124 K CA -0.189 56.130 56.287 0.054 0.000 1.064 124 K CB 0.216 32.722 32.500 0.010 0.000 0.833 124 K HN 0.036 nan 8.250 nan 0.000 0.521 125 A N 2.520 125.427 122.820 0.146 0.000 2.450 125 A HA 0.048 4.370 4.320 0.004 0.000 0.255 125 A C -0.033 177.676 177.584 0.207 0.000 1.096 125 A CA -0.221 51.923 52.037 0.179 0.000 0.778 125 A CB 0.211 19.335 19.000 0.207 0.000 1.031 125 A HN 0.106 nan 8.150 nan 0.000 0.494 126 E N 1.037 121.330 120.200 0.156 0.000 2.373 126 E HA 0.190 4.543 4.350 0.004 0.000 0.267 126 E C -1.296 175.332 176.600 0.048 0.000 1.032 126 E CA 0.250 56.698 56.400 0.080 0.000 0.889 126 E CB 0.933 30.674 29.700 0.068 0.000 0.984 126 E HN 0.504 nan 8.360 nan 0.000 0.425 127 F N 2.597 122.404 119.950 -0.238 0.000 2.444 127 F HA 0.283 4.813 4.527 0.004 0.000 0.342 127 F C -1.168 174.347 175.800 -0.475 0.000 1.121 127 F CA -0.751 57.068 58.000 -0.301 0.000 0.997 127 F CB 0.746 39.526 39.000 -0.367 0.000 1.130 127 F HN 0.286 nan 8.300 nan 0.000 0.454 128 Y N 6.434 126.346 120.300 -0.646 0.000 2.328 128 Y HA 0.480 5.032 4.550 0.004 0.000 0.336 128 Y C -0.056 175.728 175.900 -0.194 0.000 0.960 128 Y CA -0.925 56.944 58.100 -0.385 0.000 1.134 128 Y CB 1.453 39.493 38.460 -0.701 0.000 1.166 128 Y HN 0.342 nan 8.280 nan 0.000 0.464 129 M N 5.867 125.483 119.600 0.027 0.000 2.478 129 M HA 0.389 4.872 4.480 0.004 0.000 0.327 129 M C -2.560 173.530 176.300 -0.351 0.000 1.187 129 M CA -1.965 53.289 55.300 -0.077 0.000 1.022 129 M CB 1.429 33.922 32.600 -0.179 0.000 1.629 129 M HN 0.301 nan 8.290 nan 0.000 0.461 130 P HA 0.041 nan 4.420 nan 0.000 0.269 130 P C 0.402 177.510 177.300 -0.320 0.000 1.209 130 P CA 0.080 62.648 63.100 -0.887 0.000 0.776 130 P CB 0.258 31.615 31.700 -0.573 0.000 0.876 131 S N 0.425 116.016 115.700 -0.181 0.000 2.442 131 S HA -0.037 4.436 4.470 0.004 0.000 0.236 131 S C 0.726 175.368 174.600 0.069 0.000 1.007 131 S CA 0.848 59.054 58.200 0.010 0.000 0.965 131 S CB -0.795 62.443 63.200 0.064 0.000 0.773 131 S HN 0.529 nan 8.310 nan 0.000 0.504 132 T N 1.172 115.740 114.554 0.024 0.000 2.824 132 T HA 0.676 5.029 4.350 0.004 0.000 0.282 132 T C -0.612 174.085 174.700 -0.007 0.000 0.993 132 T CA -0.412 61.715 62.100 0.045 0.000 0.967 132 T CB 1.947 70.841 68.868 0.043 0.000 0.960 132 T HN 0.272 nan 8.240 nan 0.000 0.441 133 T N 1.006 115.547 114.554 -0.021 0.000 2.711 133 T HA 0.404 4.756 4.350 0.004 0.000 0.302 133 T C -1.873 172.798 174.700 -0.049 0.000 1.373 133 T CA -0.708 61.376 62.100 -0.028 0.000 1.000 133 T CB 0.672 69.613 68.868 0.122 0.000 1.483 133 T HN 0.554 nan 8.240 nan 0.000 0.499 134 W N 3.585 124.722 121.300 -0.271 0.000 2.381 134 W HA 0.333 4.995 4.660 0.004 0.000 0.321 134 W C -2.068 174.175 176.519 -0.461 0.000 1.407 134 W CA -1.554 55.537 57.345 -0.424 0.000 1.274 134 W CB 0.468 29.513 29.460 -0.692 0.000 1.310 134 W HN 0.540 nan 8.180 nan 0.000 0.551 135 P HA -0.294 nan 4.420 nan 0.000 0.217 135 P C 1.432 178.406 177.300 -0.544 0.000 1.151 135 P CA 2.053 64.916 63.100 -0.395 0.000 0.849 135 P CB 0.231 31.778 31.700 -0.255 0.000 0.787 136 N N -1.460 116.624 118.700 -1.027 0.000 2.453 136 N HA -0.149 4.594 4.740 0.004 0.000 0.183 136 N C 1.503 176.777 175.510 -0.393 0.000 1.041 136 N CA 0.969 53.508 53.050 -0.850 0.000 0.900 136 N CB -0.685 36.935 38.487 -1.445 0.000 0.961 136 N HN 0.329 nan 8.380 nan 0.000 0.443 137 H N -1.775 117.105 119.070 -0.316 0.000 2.390 137 H HA -0.174 4.384 4.556 0.004 0.000 0.298 137 H C 1.058 176.319 175.328 -0.111 0.000 1.106 137 H CA 1.633 57.617 56.048 -0.106 0.000 1.297 137 H CB -0.001 29.673 29.762 -0.147 0.000 1.375 137 H HN 0.325 nan 8.280 nan 0.000 0.509 138 Y N -0.235 120.087 120.300 0.037 0.000 2.224 138 Y HA -0.116 4.436 4.550 0.004 0.000 0.289 138 Y C 2.715 178.680 175.900 0.109 0.000 1.146 138 Y CA 1.039 59.126 58.100 -0.021 0.000 1.182 138 Y CB -0.800 37.630 38.460 -0.050 0.000 0.983 138 Y HN 0.218 nan 8.280 nan 0.000 0.524 139 G N -0.299 108.611 108.800 0.183 0.000 2.396 139 G HA2 -0.142 3.821 3.960 0.004 0.000 0.214 139 G HA3 -0.142 3.821 3.960 0.004 0.000 0.214 139 G C 1.725 176.724 174.900 0.165 0.000 1.166 139 G CA 0.785 45.969 45.100 0.140 0.000 0.793 139 G HN 0.369 nan 8.290 nan 0.000 0.533 140 I N -0.598 120.069 120.570 0.162 0.000 2.163 140 I HA -0.205 3.967 4.170 0.004 0.000 0.243 140 I C 2.433 178.763 176.117 0.354 0.000 1.085 140 I CA 1.291 62.707 61.300 0.194 0.000 1.347 140 I CB -0.315 37.734 38.000 0.082 0.000 1.044 140 I HN 0.208 nan 8.210 nan 0.000 0.408 141 Y N 1.672 122.166 120.300 0.323 0.000 2.128 141 Y HA -0.360 4.193 4.550 0.004 0.000 0.284 141 Y C 2.255 178.303 175.900 0.246 0.000 1.154 141 Y CA 2.245 60.507 58.100 0.269 0.000 1.149 141 Y CB -0.331 38.089 38.460 -0.067 0.000 0.976 141 Y HN 0.237 nan 8.280 nan 0.000 0.505 142 D N -0.064 120.559 120.400 0.371 0.000 2.117 142 D HA -0.230 4.413 4.640 0.004 0.000 0.197 142 D C 2.152 178.527 176.300 0.126 0.000 0.987 142 D CA 1.721 55.872 54.000 0.252 0.000 0.829 142 D CB -0.303 40.629 40.800 0.221 0.000 0.961 142 D HN 0.390 nan 8.370 nan 0.000 0.460 143 K N -0.430 120.051 120.400 0.134 0.000 2.148 143 K HA -0.069 4.253 4.320 0.004 0.000 0.204 143 K C 1.750 178.390 176.600 0.066 0.000 1.050 143 K CA 0.966 57.315 56.287 0.103 0.000 0.942 143 K CB 0.132 32.702 32.500 0.118 0.000 0.724 143 K HN 0.055 nan 8.250 nan 0.000 0.446 144 V N 0.114 120.045 119.914 0.028 0.000 2.379 144 V HA -0.081 4.042 4.120 0.004 0.000 0.243 144 V C 1.626 177.435 176.094 -0.476 0.000 1.035 144 V CA 1.426 63.621 62.300 -0.175 0.000 1.035 144 V CB -0.335 31.355 31.823 -0.220 0.000 0.673 144 V HN 0.233 nan 8.190 nan 0.000 0.457 145 F N -0.889 118.699 119.950 -0.602 0.000 2.622 145 F HA 0.347 4.877 4.527 0.004 0.000 0.288 145 F C 1.035 176.614 175.800 -0.367 0.000 1.120 145 F CA 0.368 57.868 58.000 -0.833 0.000 1.423 145 F CB 0.346 38.586 39.000 -1.267 0.000 1.127 145 F HN 0.181 nan 8.300 nan 0.000 0.588 146 N N 1.459 120.147 118.700 -0.019 0.000 2.371 146 N HA -0.201 4.542 4.740 0.004 0.000 0.286 146 N C 0.650 176.234 175.510 0.123 0.000 1.438 146 N CA 0.236 53.321 53.050 0.058 0.000 0.640 146 N CB -0.323 38.188 38.487 0.040 0.000 0.914 146 N HN 0.292 nan 8.380 nan 0.000 0.495 147 K N 1.712 122.224 120.400 0.185 0.000 2.144 147 K HA -0.206 4.117 4.320 0.004 0.000 0.209 147 K C 1.494 178.129 176.600 0.058 0.000 1.047 147 K CA 1.744 58.140 56.287 0.182 0.000 0.927 147 K CB 0.059 32.645 32.500 0.143 0.000 0.716 147 K HN 0.413 nan 8.250 nan 0.000 0.454 148 L N 0.654 121.902 121.223 0.042 0.000 2.249 148 L HA -0.051 4.291 4.340 0.004 0.000 0.207 148 L C 2.001 178.877 176.870 0.011 0.000 1.090 148 L CA 1.501 56.344 54.840 0.006 0.000 0.802 148 L CB -0.192 41.870 42.059 0.005 0.000 0.947 148 L HN 0.002 nan 8.230 nan 0.000 0.453 149 K N -0.991 119.430 120.400 0.035 0.000 2.076 149 K HA 0.123 4.445 4.320 0.004 0.000 0.204 149 K C 0.065 176.698 176.600 0.056 0.000 1.051 149 K CA 0.732 57.044 56.287 0.041 0.000 0.949 149 K CB 0.285 32.817 32.500 0.052 0.000 0.726 149 K HN 0.009 nan 8.250 nan 0.000 0.443 150 V N 3.662 123.628 119.914 0.087 0.000 2.383 150 V HA 0.178 4.301 4.120 0.004 0.000 0.261 150 V C -2.569 173.602 176.094 0.129 0.000 0.987 150 V CA -1.814 60.559 62.300 0.121 0.000 0.853 150 V CB 0.627 32.577 31.823 0.211 0.000 1.095 150 V HN 0.071 nan 8.190 nan 0.000 0.461 151 P HA 0.079 nan 4.420 nan 0.000 0.267 151 P C -0.524 176.624 177.300 -0.253 0.000 1.200 151 P CA 0.084 63.077 63.100 -0.178 0.000 0.772 151 P CB 0.460 31.993 31.700 -0.279 0.000 0.855 152 Y N -0.643 119.394 120.300 -0.438 0.000 2.379 152 Y HA 0.517 5.069 4.550 0.004 0.000 0.337 152 Y C 0.699 176.336 175.900 -0.438 0.000 1.238 152 Y CA -1.067 56.644 58.100 -0.649 0.000 1.405 152 Y CB -0.491 37.307 38.460 -1.103 0.000 1.310 152 Y HN 0.468 nan 8.280 nan 0.000 0.569 153 K N 1.580 121.767 120.400 -0.354 0.000 2.210 153 K HA 0.631 4.954 4.320 0.004 0.000 0.236 153 K C -0.844 175.695 176.600 -0.101 0.000 1.016 153 K CA -0.806 55.233 56.287 -0.414 0.000 0.913 153 K CB 0.635 32.523 32.500 -1.020 0.000 1.141 153 K HN 0.881 nan 8.250 nan 0.000 0.462 154 E N -0.346 119.892 120.200 0.064 0.000 2.288 154 E HA 0.517 4.870 4.350 0.004 0.000 0.268 154 E C -1.326 175.510 176.600 0.394 0.000 0.885 154 E CA -1.045 55.464 56.400 0.182 0.000 0.767 154 E CB 1.847 31.623 29.700 0.127 0.000 1.220 154 E HN 0.633 nan 8.360 nan 0.000 0.427 155 Y N -1.718 118.789 120.300 0.345 0.000 2.446 155 Y HA 0.509 5.061 4.550 0.004 0.000 0.338 155 Y C 0.027 176.085 175.900 0.263 0.000 1.055 155 Y CA -1.204 57.086 58.100 0.317 0.000 1.101 155 Y CB 0.696 39.369 38.460 0.354 0.000 1.221 155 Y HN 0.168 nan 8.280 nan 0.000 0.460 156 T N 3.431 118.192 114.554 0.345 0.000 2.902 156 T HA -0.005 4.348 4.350 0.004 0.000 0.301 156 T C -0.517 174.384 174.700 0.335 0.000 1.012 156 T CA 0.636 62.880 62.100 0.240 0.000 1.151 156 T CB 0.070 69.042 68.868 0.172 0.000 0.946 156 T HN 0.815 nan 8.240 nan 0.000 0.542 157 Y N 2.940 123.278 120.300 0.062 0.000 3.052 157 Y HA 0.480 5.032 4.550 0.004 0.000 0.176 157 Y C 0.578 176.475 175.900 -0.006 0.000 0.916 157 Y CA -0.164 57.947 58.100 0.019 0.000 1.720 157 Y CB 0.079 38.448 38.460 -0.151 0.000 1.299 157 Y HN 0.437 nan 8.280 nan 0.000 0.428 158 L N 2.404 123.670 121.223 0.072 0.000 2.466 158 L HA 0.270 4.612 4.340 0.004 0.000 0.257 158 L C 0.201 177.086 176.870 0.024 0.000 1.189 158 L CA -0.545 54.291 54.840 -0.007 0.000 0.813 158 L CB 0.412 42.508 42.059 0.061 0.000 1.118 158 L HN 0.253 nan 8.230 nan 0.000 0.471 159 R N 0.966 121.471 120.500 0.007 0.000 2.679 159 R HA 0.043 4.385 4.340 0.004 0.000 0.268 159 R C 1.223 177.541 176.300 0.031 0.000 1.044 159 R CA 0.341 56.451 56.100 0.017 0.000 1.105 159 R CB 0.202 30.503 30.300 0.003 0.000 0.989 159 R HN 0.722 nan 8.270 nan 0.000 0.447 160 K N 2.561 122.979 120.400 0.030 0.000 2.059 160 K HA -0.216 4.107 4.320 0.004 0.000 0.212 160 K C 1.345 177.959 176.600 0.024 0.000 1.050 160 K CA 2.378 58.684 56.287 0.031 0.000 0.927 160 K CB -1.035 31.480 32.500 0.025 0.000 0.714 160 K HN 0.884 nan 8.250 nan 0.000 0.447 161 D N -2.067 118.340 120.400 0.011 0.000 2.403 161 D HA 0.131 4.774 4.640 0.004 0.000 0.227 161 D C 1.237 177.535 176.300 -0.003 0.000 0.995 161 D CA 1.151 55.151 54.000 0.000 0.000 0.928 161 D CB -0.463 40.330 40.800 -0.012 0.000 0.887 161 D HN 0.881 nan 8.370 nan 0.000 0.529 162 G N -0.759 108.050 108.800 0.015 0.000 2.195 162 G HA2 -0.276 3.687 3.960 0.004 0.000 0.246 162 G HA3 -0.276 3.687 3.960 0.004 0.000 0.246 162 G C 0.079 174.983 174.900 0.005 0.000 0.984 162 G CA 0.095 45.209 45.100 0.025 0.000 0.633 162 G HN 0.397 nan 8.290 nan 0.000 0.525 163 E N 0.130 120.318 120.200 -0.021 0.000 2.383 163 E HA 0.325 4.677 4.350 0.004 0.000 0.264 163 E C 0.939 177.527 176.600 -0.021 0.000 1.050 163 E CA -0.415 55.955 56.400 -0.050 0.000 0.896 163 E CB 0.624 30.288 29.700 -0.060 0.000 0.982 163 E HN 0.346 nan 8.360 nan 0.000 0.424 164 L N 2.684 123.887 121.223 -0.034 0.000 2.391 164 L HA 0.134 4.476 4.340 0.004 0.000 0.249 164 L C 0.650 177.504 176.870 -0.025 0.000 1.308 164 L CA 0.287 55.130 54.840 0.005 0.000 1.209 164 L CB -0.400 41.680 42.059 0.034 0.000 1.401 164 L HN 0.402 nan 8.230 nan 0.000 0.416 165 E N 1.667 121.839 120.200 -0.046 0.000 2.343 165 E HA 0.371 4.723 4.350 0.004 0.000 0.278 165 E C -0.940 175.593 176.600 -0.112 0.000 0.910 165 E CA -0.828 55.528 56.400 -0.073 0.000 0.757 165 E CB 2.215 31.887 29.700 -0.047 0.000 1.218 165 E HN 0.216 nan 8.360 nan 0.000 0.435 166 I N 2.991 123.453 120.570 -0.181 0.000 2.533 166 I HA 0.013 4.185 4.170 0.004 0.000 0.284 166 I C 0.365 176.465 176.117 -0.028 0.000 1.109 166 I CA 0.093 61.257 61.300 -0.227 0.000 1.412 166 I CB 0.488 38.263 38.000 -0.375 0.000 1.396 166 I HN 0.466 nan 8.210 nan 0.000 0.543 167 D N 6.242 126.642 120.400 0.000 0.000 2.608 167 D HA -0.048 4.595 4.640 0.004 0.000 0.224 167 D C 0.876 177.236 176.300 0.099 0.000 1.123 167 D CA 0.049 54.079 54.000 0.050 0.000 1.030 167 D CB -0.065 40.756 40.800 0.035 0.000 1.093 167 D HN 0.392 nan 8.370 nan 0.000 0.497 168 F N 1.632 121.571 119.950 -0.018 0.000 2.216 168 F HA -0.138 4.392 4.527 0.004 0.000 0.300 168 F C 2.314 178.108 175.800 -0.011 0.000 1.085 168 F CA 0.998 58.995 58.000 -0.004 0.000 1.326 168 F CB -0.226 38.760 39.000 -0.023 0.000 1.027 168 F HN 0.259 nan 8.300 nan 0.000 0.497 169 S N 0.287 115.953 115.700 -0.057 0.000 2.359 169 S HA -0.283 4.189 4.470 0.004 0.000 0.223 169 S C 1.871 176.382 174.600 -0.149 0.000 1.039 169 S CA 2.217 60.345 58.200 -0.119 0.000 1.042 169 S CB -0.590 62.595 63.200 -0.024 0.000 0.915 169 S HN 0.630 nan 8.310 nan 0.000 0.439 170 N N -0.360 118.298 118.700 -0.070 0.000 2.244 170 N HA -0.041 4.702 4.740 0.004 0.000 0.183 170 N C 1.699 177.187 175.510 -0.037 0.000 1.016 170 N CA 1.496 54.526 53.050 -0.034 0.000 0.866 170 N CB -0.230 38.270 38.487 0.022 0.000 0.980 170 N HN 0.351 nan 8.380 nan 0.000 0.430 171 T N 1.157 115.674 114.554 -0.062 0.000 2.635 171 T HA -0.184 4.169 4.350 0.004 0.000 0.267 171 T C 1.637 176.202 174.700 -0.225 0.000 1.040 171 T CA 1.284 63.365 62.100 -0.032 0.000 1.156 171 T CB -0.181 68.695 68.868 0.012 0.000 0.863 171 T HN 0.262 nan 8.240 nan 0.000 0.430 172 K N 0.808 120.933 120.400 -0.458 0.000 2.057 172 K HA -0.059 4.264 4.320 0.004 0.000 0.207 172 K C 2.474 178.944 176.600 -0.217 0.000 1.049 172 K CA 1.146 57.190 56.287 -0.405 0.000 0.931 172 K CB -0.113 32.100 32.500 -0.477 0.000 0.714 172 K HN 0.295 nan 8.250 nan 0.000 0.440 173 K N 0.787 121.096 120.400 -0.151 0.000 2.057 173 K HA -0.151 4.171 4.320 0.004 0.000 0.207 173 K C 1.711 178.290 176.600 -0.035 0.000 1.049 173 K CA 1.625 57.869 56.287 -0.073 0.000 0.931 173 K CB -0.052 32.424 32.500 -0.041 0.000 0.714 173 K HN 0.087 nan 8.250 nan 0.000 0.440 174 D N 0.746 121.141 120.400 -0.008 0.000 2.117 174 D HA -0.108 4.534 4.640 0.004 0.000 0.197 174 D C 1.804 178.098 176.300 -0.010 0.000 0.987 174 D CA 1.044 55.081 54.000 0.061 0.000 0.829 174 D CB -0.042 40.864 40.800 0.177 0.000 0.961 174 D HN 0.190 nan 8.370 nan 0.000 0.460 175 I N 0.097 120.578 120.570 -0.148 0.000 2.500 175 I HA -0.188 3.984 4.170 0.004 0.000 0.252 175 I C 2.264 178.320 176.117 -0.102 0.000 1.142 175 I CA 0.556 61.635 61.300 -0.368 0.000 1.451 175 I CB -0.031 37.569 38.000 -0.668 0.000 1.093 175 I HN -0.077 nan 8.210 nan 0.000 0.430 176 Q N 1.185 120.936 119.800 -0.080 0.000 2.172 176 Q HA -0.156 4.186 4.340 0.004 0.000 0.200 176 Q C 2.192 178.205 176.000 0.023 0.000 0.964 176 Q CA 1.985 57.770 55.803 -0.030 0.000 0.855 176 Q CB -0.055 28.646 28.738 -0.063 0.000 0.918 176 Q HN 0.499 nan 8.270 nan 0.000 0.444 177 S N -1.194 114.525 115.700 0.031 0.000 2.548 177 S HA 0.394 4.866 4.470 0.004 0.000 0.215 177 S C 0.783 175.443 174.600 0.100 0.000 0.976 177 S CA -0.066 58.169 58.200 0.058 0.000 0.908 177 S CB -0.054 63.178 63.200 0.053 0.000 0.781 177 S HN 0.401 nan 8.310 nan 0.000 0.519 178 A N 2.993 125.879 122.820 0.110 0.000 2.425 178 A HA 0.553 4.875 4.320 0.004 0.000 0.242 178 A C -2.431 175.288 177.584 0.224 0.000 1.077 178 A CA -1.380 50.740 52.037 0.139 0.000 0.781 178 A CB -0.468 18.456 19.000 -0.126 0.000 1.020 178 A HN 0.327 nan 8.150 nan 0.000 0.494 179 P HA 0.079 nan 4.420 nan 0.000 0.267 179 P C -0.220 177.241 177.300 0.267 0.000 1.200 179 P CA 0.072 63.291 63.100 0.198 0.000 0.772 179 P CB 0.309 32.114 31.700 0.174 0.000 0.855 180 E N 1.859 122.152 120.200 0.156 0.000 2.436 180 E HA -0.074 4.278 4.350 0.004 0.000 0.262 180 E C 0.218 176.929 176.600 0.184 0.000 1.063 180 E CA 0.184 56.641 56.400 0.095 0.000 0.944 180 E CB -0.032 29.672 29.700 0.007 0.000 0.950 180 E HN 0.322 nan 8.360 nan 0.000 0.444 181 K N -0.058 120.466 120.400 0.207 0.000 3.071 181 K HA -0.162 4.161 4.320 0.004 0.000 0.265 181 K C -0.535 176.251 176.600 0.311 0.000 1.060 181 K CA 0.104 56.543 56.287 0.253 0.000 0.767 181 K CB -1.567 31.025 32.500 0.154 0.000 1.241 181 K HN 0.290 nan 8.250 nan 0.000 0.486 182 S N 0.202 116.181 115.700 0.465 0.000 2.669 182 S HA 0.546 5.018 4.470 0.004 0.000 0.270 182 S C 0.558 175.203 174.600 0.076 0.000 1.225 182 S CA -0.639 57.676 58.200 0.192 0.000 0.991 182 S CB 0.967 64.178 63.200 0.017 0.000 0.987 182 S HN 0.241 nan 8.310 nan 0.000 0.552 183 I N 1.716 122.194 120.570 -0.153 0.000 2.354 183 I HA 0.390 4.562 4.170 0.004 0.000 0.292 183 I C -1.270 174.411 176.117 -0.727 0.000 0.989 183 I CA -0.219 60.940 61.300 -0.234 0.000 1.188 183 I CB 0.895 38.787 38.000 -0.179 0.000 1.342 183 I HN 0.406 nan 8.210 nan 0.000 0.457 184 F N 6.351 126.056 119.950 -0.407 0.000 2.449 184 F HA 0.409 4.939 4.527 0.004 0.000 0.342 184 F C -0.226 175.159 175.800 -0.691 0.000 1.127 184 F CA -0.778 56.851 58.000 -0.618 0.000 0.975 184 F CB 1.673 40.174 39.000 -0.831 0.000 1.146 184 F HN 0.239 nan 8.300 nan 0.000 0.444 185 L N 4.875 125.815 121.223 -0.473 0.000 2.319 185 L HA 0.502 4.844 4.340 0.004 0.000 0.280 185 L C -1.432 175.382 176.870 -0.093 0.000 1.099 185 L CA 0.111 54.824 54.840 -0.212 0.000 0.828 185 L CB -0.181 41.795 42.059 -0.139 0.000 1.150 185 L HN 0.337 nan 8.230 nan 0.000 0.442 186 F N 3.226 123.356 119.950 0.300 0.000 2.551 186 F HA 0.443 4.972 4.527 0.004 0.000 0.316 186 F C 0.194 176.319 175.800 0.542 0.000 1.089 186 F CA -0.704 57.576 58.000 0.467 0.000 0.915 186 F CB 1.329 40.491 39.000 0.270 0.000 1.186 186 F HN 0.425 nan 8.300 nan 0.000 0.456 187 H N 1.780 121.262 119.070 0.687 0.000 2.646 187 H HA 0.337 4.896 4.556 0.004 0.000 0.325 187 H C 0.553 176.306 175.328 0.709 0.000 1.075 187 H CA 0.009 56.404 56.048 0.579 0.000 1.421 187 H CB 1.700 31.720 29.762 0.431 0.000 1.461 187 H HN 0.866 nan 8.280 nan 0.000 0.525 188 A N 3.585 126.808 122.820 0.673 0.000 1.930 188 A HA -0.058 4.265 4.320 0.004 0.000 0.217 188 A C 1.074 178.898 177.584 0.401 0.000 1.175 188 A CA 1.406 53.717 52.037 0.455 0.000 0.627 188 A CB -0.289 18.791 19.000 0.133 0.000 0.815 188 A HN 0.841 nan 8.150 nan 0.000 0.443 189 C N -6.553 112.990 119.300 0.406 0.000 3.275 189 C HA 0.694 5.156 4.460 0.004 0.000 0.340 189 C C 0.571 175.761 174.990 0.332 0.000 1.366 189 C CA -0.682 58.545 59.018 0.348 0.000 1.227 189 C CB 0.825 28.697 27.740 0.219 0.000 1.512 189 C HN 2.223 nan 8.230 nan 0.000 0.461 190 A N 0.908 123.870 122.820 0.237 0.000 2.610 190 A HA -0.124 4.199 4.320 0.004 0.000 0.299 190 A C 0.371 178.051 177.584 0.160 0.000 1.487 190 A CA 1.328 53.435 52.037 0.118 0.000 0.743 190 A CB -2.375 16.598 19.000 -0.045 0.000 1.070 190 A HN 2.281 nan 8.150 nan 0.000 0.439 191 H N 0.615 119.745 119.070 0.100 0.000 3.140 191 H HA 0.112 4.670 4.556 0.004 0.000 0.316 191 H C 0.157 175.437 175.328 -0.080 0.000 0.986 191 H CA 1.633 57.644 56.048 -0.062 0.000 1.397 191 H CB 0.405 30.032 29.762 -0.225 0.000 1.377 191 H HN 0.658 nan 8.280 nan 0.000 0.585 192 N N 6.872 125.258 118.700 -0.523 0.000 2.443 192 N HA 0.178 4.920 4.740 0.004 0.000 0.269 192 N C -2.280 172.905 175.510 -0.542 0.000 0.985 192 N CA -2.259 50.617 53.050 -0.291 0.000 0.921 192 N CB 1.750 40.240 38.487 0.004 0.000 1.195 192 N HN 0.397 nan 8.380 nan 0.000 0.492 193 P HA 0.108 nan 4.420 nan 0.000 0.275 193 P C 0.654 177.737 177.300 -0.361 0.000 1.310 193 P CA 0.161 63.047 63.100 -0.357 0.000 0.904 193 P CB 0.459 32.019 31.700 -0.234 0.000 1.381 194 S N -0.252 115.248 115.700 -0.335 0.000 2.414 194 S HA 0.157 4.630 4.470 0.004 0.000 0.227 194 S C 1.872 176.501 174.600 0.049 0.000 1.022 194 S CA 1.209 59.218 58.200 -0.319 0.000 0.958 194 S CB -1.666 61.452 63.200 -0.135 0.000 0.797 194 S HN 0.241 nan 8.310 nan 0.000 0.493 195 G N 0.973 109.850 108.800 0.128 0.000 2.148 195 G HA2 -0.186 3.776 3.960 0.004 0.000 0.254 195 G HA3 -0.186 3.776 3.960 0.004 0.000 0.254 195 G C -0.069 174.896 174.900 0.108 0.000 0.981 195 G CA 0.347 45.528 45.100 0.133 0.000 0.670 195 G HN 0.528 nan 8.290 nan 0.000 0.528 196 I N 1.059 121.680 120.570 0.084 0.000 2.354 196 I HA 0.543 4.715 4.170 0.004 0.000 0.292 196 I C -0.512 175.583 176.117 -0.035 0.000 0.989 196 I CA -1.309 59.991 61.300 0.001 0.000 1.188 196 I CB 1.435 39.392 38.000 -0.072 0.000 1.342 196 I HN -0.102 nan 8.210 nan 0.000 0.457 197 D N 4.665 125.037 120.400 -0.047 0.000 2.340 197 D HA 0.445 5.087 4.640 0.004 0.000 0.240 197 D C -0.389 175.803 176.300 -0.180 0.000 1.001 197 D CA -0.302 53.671 54.000 -0.046 0.000 0.888 197 D CB 1.344 42.220 40.800 0.126 0.000 1.310 197 D HN 0.001 nan 8.370 nan 0.000 0.474 198 F N 0.916 120.740 119.950 -0.209 0.000 2.607 198 F HA 0.087 4.616 4.527 0.004 0.000 0.374 198 F C 1.834 177.461 175.800 -0.289 0.000 1.104 198 F CA -0.460 57.234 58.000 -0.511 0.000 1.296 198 F CB -0.331 37.953 39.000 -1.193 0.000 1.085 198 F HN 0.059 nan 8.300 nan 0.000 0.584 199 T N -0.560 113.939 114.554 -0.091 0.000 2.788 199 T HA 0.147 4.500 4.350 0.004 0.000 0.287 199 T C 1.124 175.885 174.700 0.102 0.000 1.007 199 T CA -0.638 61.452 62.100 -0.017 0.000 1.005 199 T CB 0.726 69.537 68.868 -0.095 0.000 1.012 199 T HN 0.680 nan 8.240 nan 0.000 0.530 200 E N 0.653 120.883 120.200 0.050 0.000 2.085 200 E HA -0.183 4.169 4.350 0.004 0.000 0.194 200 E C 2.460 179.151 176.600 0.151 0.000 0.994 200 E CA 1.273 57.685 56.400 0.022 0.000 0.801 200 E CB -0.466 28.947 29.700 -0.478 0.000 0.743 200 E HN 0.802 nan 8.360 nan 0.000 0.453 201 A N 1.301 124.131 122.820 0.016 0.000 1.902 201 A HA -0.252 4.071 4.320 0.004 0.000 0.217 201 A C 2.065 179.629 177.584 -0.032 0.000 1.181 201 A CA 1.429 53.471 52.037 0.008 0.000 0.623 201 A CB -0.408 18.565 19.000 -0.045 0.000 0.818 201 A HN 0.189 nan 8.150 nan 0.000 0.443 202 Q N -1.635 118.033 119.800 -0.220 0.000 2.079 202 Q HA -0.210 4.132 4.340 0.004 0.000 0.200 202 Q C 1.973 177.839 176.000 -0.224 0.000 0.974 202 Q CA 1.580 57.029 55.803 -0.589 0.000 0.840 202 Q CB -0.261 27.741 28.738 -1.226 0.000 0.898 202 Q HN 0.874 nan 8.270 nan 0.000 0.430 203 W N 1.383 122.654 121.300 -0.048 0.000 2.338 203 W HA -0.179 4.483 4.660 0.004 0.000 0.304 203 W C 2.155 178.781 176.519 0.177 0.000 1.212 203 W CA 0.766 58.156 57.345 0.076 0.000 1.264 203 W CB 0.071 29.667 29.460 0.226 0.000 1.142 203 W HN 0.058 nan 8.180 nan 0.000 0.512 204 K N 0.186 120.833 120.400 0.412 0.000 2.209 204 K HA -0.163 4.159 4.320 0.004 0.000 0.204 204 K C 1.637 178.349 176.600 0.187 0.000 1.048 204 K CA 1.322 57.781 56.287 0.286 0.000 0.940 204 K CB -0.234 32.407 32.500 0.235 0.000 0.729 204 K HN 0.276 nan 8.250 nan 0.000 0.451 205 E N 0.679 120.986 120.200 0.178 0.000 2.152 205 E HA -0.115 4.238 4.350 0.004 0.000 0.192 205 E C 1.934 178.596 176.600 0.104 0.000 0.983 205 E CA 0.712 57.204 56.400 0.154 0.000 0.818 205 E CB 0.038 29.897 29.700 0.266 0.000 0.758 205 E HN 0.267 nan 8.360 nan 0.000 0.467 206 L N 0.628 121.933 121.223 0.138 0.000 2.156 206 L HA -0.148 4.195 4.340 0.004 0.000 0.208 206 L C 2.468 179.330 176.870 -0.014 0.000 1.095 206 L CA 0.085 54.951 54.840 0.043 0.000 0.770 206 L CB -0.321 41.766 42.059 0.046 0.000 0.914 206 L HN 0.177 nan 8.230 nan 0.000 0.439 207 L N 1.611 122.849 121.223 0.025 0.000 1.963 207 L HA -0.178 4.165 4.340 0.004 0.000 0.220 207 L C -0.363 176.394 176.870 -0.188 0.000 1.076 207 L CA 2.434 57.157 54.840 -0.196 0.000 0.772 207 L CB -1.687 40.342 42.059 -0.051 0.000 0.892 207 L HN 0.114 nan 8.230 nan 0.000 0.435 208 P HA -0.164 nan 4.420 nan 0.000 0.220 208 P C 2.097 179.331 177.300 -0.111 0.000 1.148 208 P CA 1.741 64.787 63.100 -0.091 0.000 0.803 208 P CB -0.104 31.565 31.700 -0.051 0.000 0.782 209 I N -1.016 119.484 120.570 -0.116 0.000 2.202 209 I HA -0.189 3.983 4.170 0.004 0.000 0.242 209 I C 2.680 178.701 176.117 -0.160 0.000 1.091 209 I CA 1.242 62.464 61.300 -0.130 0.000 1.368 209 I CB -0.647 37.273 38.000 -0.134 0.000 1.058 209 I HN -0.149 nan 8.210 nan 0.000 0.410 210 M N 0.338 119.839 119.600 -0.165 0.000 2.117 210 M HA -0.161 4.321 4.480 0.004 0.000 0.262 210 M C 2.248 178.446 176.300 -0.171 0.000 1.065 210 M CA 1.639 56.849 55.300 -0.150 0.000 1.114 210 M CB -0.995 31.450 32.600 -0.258 0.000 1.361 210 M HN 0.135 nan 8.290 nan 0.000 0.408 211 K N 0.336 120.629 120.400 -0.179 0.000 2.001 211 K HA -0.159 4.163 4.320 0.004 0.000 0.208 211 K C 1.886 178.414 176.600 -0.121 0.000 1.048 211 K CA 1.337 57.545 56.287 -0.132 0.000 0.932 211 K CB -0.606 31.824 32.500 -0.116 0.000 0.715 211 K HN 0.500 nan 8.250 nan 0.000 0.437 212 E N 1.022 121.145 120.200 -0.129 0.000 2.077 212 E HA -0.171 4.182 4.350 0.004 0.000 0.193 212 E C 1.297 177.803 176.600 -0.157 0.000 0.989 212 E CA 1.176 57.505 56.400 -0.118 0.000 0.800 212 E CB 0.245 29.882 29.700 -0.104 0.000 0.746 212 E HN 0.012 nan 8.360 nan 0.000 0.452 213 K N -0.263 119.978 120.400 -0.264 0.000 2.426 213 K HA -0.007 4.315 4.320 0.004 0.000 0.193 213 K C 0.876 177.238 176.600 -0.397 0.000 1.028 213 K CA 0.969 57.000 56.287 -0.427 0.000 1.047 213 K CB 0.482 32.458 32.500 -0.873 0.000 0.821 213 K HN 0.192 nan 8.250 nan 0.000 0.513 214 K N 1.806 122.070 120.400 -0.225 0.000 3.035 214 K HA -0.189 4.134 4.320 0.004 0.000 0.262 214 K C -0.176 176.441 176.600 0.029 0.000 1.024 214 K CA 1.494 57.738 56.287 -0.072 0.000 0.748 214 K CB -2.955 29.532 32.500 -0.021 0.000 1.247 214 K HN 0.381 nan 8.250 nan 0.000 0.482 215 H N -1.216 117.906 119.070 0.087 0.000 2.679 215 H HA 0.593 5.152 4.556 0.004 0.000 0.369 215 H C 0.719 176.163 175.328 0.193 0.000 1.178 215 H CA -0.508 55.645 56.048 0.174 0.000 1.419 215 H CB 0.751 30.641 29.762 0.213 0.000 1.458 215 H HN 0.415 nan 8.280 nan 0.000 0.605 216 I N 1.007 121.810 120.570 0.388 0.000 2.359 216 I HA 0.313 4.486 4.170 0.004 0.000 0.294 216 I C 0.420 176.750 176.117 0.355 0.000 0.987 216 I CA -0.327 61.170 61.300 0.328 0.000 1.225 216 I CB 1.350 39.532 38.000 0.304 0.000 1.366 216 I HN 0.544 nan 8.210 nan 0.000 0.466 217 A N 6.604 129.656 122.820 0.386 0.000 2.260 217 A HA 0.557 4.879 4.320 0.004 0.000 0.314 217 A C -0.900 176.856 177.584 0.287 0.000 1.257 217 A CA -0.330 51.948 52.037 0.402 0.000 0.871 217 A CB 0.078 19.417 19.000 0.564 0.000 1.166 217 A HN 0.621 nan 8.150 nan 0.000 0.522 218 F N 3.217 123.214 119.950 0.078 0.000 2.332 218 F HA 0.588 5.117 4.527 0.004 0.000 0.368 218 F C -1.056 174.827 175.800 0.138 0.000 1.110 218 F CA -0.722 57.380 58.000 0.170 0.000 1.087 218 F CB 0.539 39.647 39.000 0.181 0.000 1.235 218 F HN 0.523 nan 8.300 nan 0.000 0.470 219 F N 4.146 124.417 119.950 0.535 0.000 2.411 219 F HA 0.193 4.723 4.527 0.004 0.000 0.350 219 F C 0.303 176.371 175.800 0.447 0.000 1.114 219 F CA -0.544 57.729 58.000 0.454 0.000 1.135 219 F CB 0.677 39.817 39.000 0.234 0.000 1.120 219 F HN 0.337 nan 8.300 nan 0.000 0.495 220 D N 2.264 122.975 120.400 0.518 0.000 2.317 220 D HA 0.146 4.788 4.640 0.004 0.000 0.234 220 D C -0.874 175.554 176.300 0.214 0.000 1.112 220 D CA 0.074 54.249 54.000 0.291 0.000 0.840 220 D CB 1.390 42.251 40.800 0.102 0.000 1.078 220 D HN 0.381 nan 8.370 nan 0.000 0.486 221 S N 2.764 118.534 115.700 0.117 0.000 2.539 221 S HA 0.581 5.054 4.470 0.004 0.000 0.235 221 S C 0.132 174.683 174.600 -0.081 0.000 1.326 221 S CA -0.347 57.882 58.200 0.050 0.000 1.183 221 S CB 0.482 63.689 63.200 0.013 0.000 1.073 221 S HN 0.484 nan 8.310 nan 0.000 0.480 222 A N 3.538 126.257 122.820 -0.167 0.000 2.324 222 A HA 0.404 4.726 4.320 0.004 0.000 0.220 222 A C 0.162 177.437 177.584 -0.516 0.000 1.209 222 A CA 0.137 51.913 52.037 -0.434 0.000 0.918 222 A CB 0.044 18.611 19.000 -0.721 0.000 0.959 222 A HN 0.743 nan 8.150 nan 0.000 0.507 223 Y N 0.258 120.589 120.300 0.052 0.000 2.706 223 Y HA 0.310 4.862 4.550 0.004 0.000 0.255 223 Y C 0.709 176.667 175.900 0.097 0.000 1.163 223 Y CA -0.778 57.401 58.100 0.133 0.000 1.174 223 Y CB 0.026 38.537 38.460 0.084 0.000 1.200 223 Y HN 0.328 nan 8.280 nan 0.000 0.544 224 Q N 0.711 120.518 119.800 0.011 0.000 2.255 224 Q HA 0.314 4.657 4.340 0.004 0.000 0.280 224 Q C 1.092 176.669 176.000 -0.705 0.000 1.068 224 Q CA 1.419 57.023 55.803 -0.332 0.000 0.911 224 Q CB 0.266 28.761 28.738 -0.405 0.000 1.157 224 Q HN 0.790 nan 8.270 nan 0.000 0.380 225 G N 3.288 111.688 108.800 -0.668 0.000 2.259 225 G HA2 -0.264 3.698 3.960 0.004 0.000 0.217 225 G HA3 -0.264 3.698 3.960 0.004 0.000 0.217 225 G C 0.199 174.867 174.900 -0.388 0.000 1.001 225 G CA 0.041 44.789 45.100 -0.587 0.000 0.627 225 G HN 0.647 nan 8.290 nan 0.000 0.501 226 F N 1.494 121.397 119.950 -0.078 0.000 2.695 226 F HA 0.647 5.176 4.527 0.004 0.000 0.303 226 F C 2.331 178.120 175.800 -0.018 0.000 1.091 226 F CA 1.019 59.007 58.000 -0.021 0.000 1.300 226 F CB 0.410 39.434 39.000 0.039 0.000 1.071 226 F HN 0.382 nan 8.300 nan 0.000 0.578 227 A N 0.092 122.992 122.820 0.134 0.000 1.908 227 A HA -0.051 4.272 4.320 0.004 0.000 0.217 227 A C 2.168 179.804 177.584 0.087 0.000 1.378 227 A CA 1.575 53.676 52.037 0.108 0.000 0.613 227 A CB -1.244 17.817 19.000 0.102 0.000 1.053 227 A HN 0.238 nan 8.150 nan 0.000 0.484 228 T N -3.562 111.012 114.554 0.034 0.000 3.129 228 T HA 0.379 4.732 4.350 0.004 0.000 0.251 228 T C 1.342 176.032 174.700 -0.016 0.000 1.117 228 T CA 1.228 63.333 62.100 0.008 0.000 1.034 228 T CB -0.002 68.851 68.868 -0.025 0.000 0.968 228 T HN 1.959 nan 8.240 nan 0.000 0.526 229 G N 0.685 109.463 108.800 -0.037 0.000 2.179 229 G HA2 -0.254 3.709 3.960 0.004 0.000 0.260 229 G HA3 -0.254 3.709 3.960 0.004 0.000 0.260 229 G C 0.187 175.022 174.900 -0.109 0.000 0.977 229 G CA 0.400 45.447 45.100 -0.088 0.000 0.641 229 G HN 1.249 nan 8.290 nan 0.000 0.533 230 S N -0.928 114.711 115.700 -0.101 0.000 2.478 230 S HA 0.700 5.172 4.470 0.004 0.000 0.312 230 S C 1.051 175.599 174.600 -0.087 0.000 1.094 230 S CA -0.148 57.996 58.200 -0.094 0.000 1.081 230 S CB 0.907 64.052 63.200 -0.091 0.000 1.007 230 S HN 0.261 nan 8.310 nan 0.000 0.475 231 F N 2.877 122.689 119.950 -0.230 0.000 2.095 231 F HA -0.083 4.446 4.527 0.004 0.000 0.298 231 F C 2.506 178.217 175.800 -0.149 0.000 1.104 231 F CA 2.125 60.029 58.000 -0.160 0.000 1.232 231 F CB -0.053 38.857 39.000 -0.151 0.000 0.987 231 F HN 0.803 nan 8.300 nan 0.000 0.475 232 E N 0.300 120.500 120.200 -0.001 0.000 2.038 232 E HA -0.262 4.090 4.350 0.004 0.000 0.195 232 E C 2.307 178.884 176.600 -0.039 0.000 1.000 232 E CA 1.216 57.589 56.400 -0.046 0.000 0.803 232 E CB -0.255 29.407 29.700 -0.063 0.000 0.750 232 E HN 0.339 nan 8.360 nan 0.000 0.448 233 A N 1.242 124.037 122.820 -0.041 0.000 1.902 233 A HA -0.199 4.124 4.320 0.004 0.000 0.217 233 A C 1.799 179.372 177.584 -0.019 0.000 1.181 233 A CA 1.862 53.886 52.037 -0.023 0.000 0.623 233 A CB -0.580 18.389 19.000 -0.053 0.000 0.818 233 A HN 0.312 nan 8.150 nan 0.000 0.443 234 D N 0.020 120.378 120.400 -0.070 0.000 2.309 234 D HA 0.015 4.657 4.640 0.004 0.000 0.212 234 D C 1.608 177.845 176.300 -0.103 0.000 0.968 234 D CA 1.221 55.177 54.000 -0.074 0.000 0.882 234 D CB -0.188 40.530 40.800 -0.137 0.000 0.918 234 D HN 0.458 nan 8.370 nan 0.000 0.503 235 A N -0.556 122.183 122.820 -0.135 0.000 2.345 235 A HA 0.125 4.448 4.320 0.004 0.000 0.225 235 A C 1.526 178.952 177.584 -0.263 0.000 1.243 235 A CA -0.474 51.422 52.037 -0.236 0.000 0.875 235 A CB -0.801 18.047 19.000 -0.254 0.000 0.929 235 A HN 0.171 nan 8.150 nan 0.000 0.502 236 F N 1.279 121.056 119.950 -0.288 0.000 2.063 236 F HA -0.376 4.153 4.527 0.004 0.000 0.297 236 F C 2.349 177.872 175.800 -0.461 0.000 1.099 236 F CA 2.288 60.114 58.000 -0.291 0.000 1.220 236 F CB -0.219 38.655 39.000 -0.209 0.000 0.972 236 F HN 0.307 nan 8.300 nan 0.000 0.487 237 A N -0.520 121.805 122.820 -0.824 0.000 1.930 237 A HA -0.068 4.255 4.320 0.004 0.000 0.217 237 A C 2.213 179.004 177.584 -1.321 0.000 1.175 237 A CA 1.685 52.850 52.037 -1.453 0.000 0.627 237 A CB -1.237 16.332 19.000 -2.385 0.000 0.815 237 A HN 0.316 nan 8.150 nan 0.000 0.443 238 V N 0.092 119.262 119.914 -1.239 0.000 2.270 238 V HA -0.245 3.877 4.120 0.004 0.000 0.245 238 V C 2.621 178.436 176.094 -0.466 0.000 1.043 238 V CA 2.170 63.807 62.300 -1.104 0.000 1.014 238 V CB -0.846 30.405 31.823 -0.954 0.000 0.645 238 V HN 0.512 nan 8.190 nan 0.000 0.447 239 R N -0.654 119.602 120.500 -0.408 0.000 2.081 239 R HA -0.129 4.213 4.340 0.004 0.000 0.235 239 R C 2.375 178.544 176.300 -0.219 0.000 1.131 239 R CA 1.620 57.592 56.100 -0.214 0.000 0.960 239 R CB -0.446 29.743 30.300 -0.185 0.000 0.856 239 R HN 0.389 nan 8.270 nan 0.000 0.436 240 M N 0.170 119.524 119.600 -0.411 0.000 2.080 240 M HA -0.182 4.300 4.480 0.004 0.000 0.260 240 M C 1.681 177.977 176.300 -0.007 0.000 1.068 240 M CA 1.840 56.947 55.300 -0.321 0.000 1.109 240 M CB -0.283 31.899 32.600 -0.695 0.000 1.342 240 M HN 0.049 nan 8.290 nan 0.000 0.405 241 F N 0.073 119.881 119.950 -0.237 0.000 2.102 241 F HA -0.160 4.370 4.527 0.004 0.000 0.298 241 F C 2.540 178.323 175.800 -0.028 0.000 1.105 241 F CA 1.150 59.112 58.000 -0.062 0.000 1.239 241 F CB -1.455 37.598 39.000 0.088 0.000 0.991 241 F HN -0.047 nan 8.300 nan 0.000 0.474 242 V N -0.069 119.932 119.914 0.145 0.000 2.295 242 V HA -0.267 3.856 4.120 0.004 0.000 0.246 242 V C 2.034 178.124 176.094 -0.006 0.000 1.049 242 V CA 2.056 64.389 62.300 0.056 0.000 1.024 242 V CB -0.571 31.266 31.823 0.022 0.000 0.648 242 V HN 0.176 nan 8.190 nan 0.000 0.447 243 D N 0.476 120.862 120.400 -0.022 0.000 2.178 243 D HA -0.092 4.550 4.640 0.004 0.000 0.201 243 D C 2.022 178.304 176.300 -0.030 0.000 0.980 243 D CA 1.523 55.502 54.000 -0.036 0.000 0.842 243 D CB -0.201 40.571 40.800 -0.046 0.000 0.948 243 D HN 0.466 nan 8.370 nan 0.000 0.472 244 A N -0.467 122.338 122.820 -0.026 0.000 2.208 244 A HA 0.380 4.703 4.320 0.004 0.000 0.209 244 A C 1.722 179.283 177.584 -0.039 0.000 1.161 244 A CA 1.108 53.122 52.037 -0.038 0.000 0.782 244 A CB -0.162 18.802 19.000 -0.060 0.000 0.816 244 A HN 0.250 nan 8.150 nan 0.000 0.477 245 G N -1.403 107.383 108.800 -0.024 0.000 2.132 245 G HA2 -0.174 3.788 3.960 0.004 0.000 0.234 245 G HA3 -0.174 3.788 3.960 0.004 0.000 0.234 245 G C 0.083 174.982 174.900 -0.001 0.000 0.989 245 G CA 0.045 45.138 45.100 -0.012 0.000 0.676 245 G HN 0.751 nan 8.290 nan 0.000 0.522 246 V N 0.922 120.833 119.914 -0.005 0.000 2.614 246 V HA 0.309 4.431 4.120 0.004 0.000 0.291 246 V C 0.795 176.958 176.094 0.116 0.000 1.049 246 V CA -0.255 62.055 62.300 0.017 0.000 1.038 246 V CB 1.415 33.190 31.823 -0.079 0.000 0.980 246 V HN 0.405 nan 8.190 nan 0.000 0.481 247 E N 3.238 123.524 120.200 0.144 0.000 2.259 247 E HA 0.456 4.809 4.350 0.004 0.000 0.281 247 E C -0.465 176.281 176.600 0.243 0.000 1.037 247 E CA -0.242 56.265 56.400 0.178 0.000 0.854 247 E CB 1.790 31.603 29.700 0.188 0.000 1.051 247 E HN 0.613 nan 8.360 nan 0.000 0.409 248 V N 1.057 121.116 119.914 0.242 0.000 2.914 248 V HA 0.606 4.728 4.120 0.004 0.000 0.314 248 V C -1.062 175.142 176.094 0.185 0.000 1.084 248 V CA -1.030 61.452 62.300 0.304 0.000 0.963 248 V CB 1.496 33.598 31.823 0.466 0.000 1.025 248 V HN 0.410 nan 8.190 nan 0.000 0.432 249 L N 3.266 124.533 121.223 0.074 0.000 2.330 249 L HA 0.844 5.187 4.340 0.004 0.000 0.271 249 L C -0.365 176.473 176.870 -0.053 0.000 1.013 249 L CA -0.503 54.235 54.840 -0.170 0.000 0.816 249 L CB 2.086 43.715 42.059 -0.716 0.000 1.287 249 L HN 0.651 nan 8.230 nan 0.000 0.435 250 V N 1.259 121.191 119.914 0.029 0.000 2.525 250 V HA 0.720 4.842 4.120 0.004 0.000 0.299 250 V C -0.353 175.826 176.094 0.143 0.000 1.034 250 V CA -0.867 61.544 62.300 0.185 0.000 0.863 250 V CB 1.676 33.639 31.823 0.234 0.000 0.999 250 V HN 0.804 nan 8.190 nan 0.000 0.423 251 A N 4.307 127.269 122.820 0.235 0.000 2.294 251 A HA 0.636 4.958 4.320 0.004 0.000 0.316 251 A C -0.201 177.423 177.584 0.067 0.000 1.359 251 A CA -0.341 51.816 52.037 0.200 0.000 0.956 251 A CB 0.513 19.734 19.000 0.368 0.000 1.155 251 A HN 0.826 nan 8.150 nan 0.000 0.544 252 Q N 2.653 122.421 119.800 -0.054 0.000 2.368 252 Q HA 0.475 4.817 4.340 0.004 0.000 0.263 252 Q C -0.641 175.102 176.000 -0.429 0.000 1.009 252 Q CA -0.237 55.444 55.803 -0.203 0.000 0.818 252 Q CB 1.093 29.732 28.738 -0.164 0.000 1.239 252 Q HN 0.673 nan 8.270 nan 0.000 0.464 253 S N 3.568 119.033 115.700 -0.392 0.000 2.489 253 S HA 0.452 4.924 4.470 0.004 0.000 0.291 253 S C -0.410 173.963 174.600 -0.379 0.000 1.151 253 S CA -0.535 57.438 58.200 -0.377 0.000 1.082 253 S CB 0.406 63.452 63.200 -0.257 0.000 1.019 253 S HN 0.611 nan 8.310 nan 0.000 0.492 254 F N 2.718 122.719 119.950 0.085 0.000 2.647 254 F HA 0.348 4.878 4.527 0.004 0.000 0.300 254 F C 2.031 177.872 175.800 0.069 0.000 1.106 254 F CA -0.445 57.665 58.000 0.184 0.000 1.313 254 F CB -0.430 38.628 39.000 0.098 0.000 1.007 254 F HN 0.504 nan 8.300 nan 0.000 0.536 255 S N 0.302 116.018 115.700 0.025 0.000 2.368 255 S HA -0.151 4.321 4.470 0.004 0.000 0.224 255 S C 1.975 176.221 174.600 -0.590 0.000 1.029 255 S CA 1.519 59.579 58.200 -0.234 0.000 0.988 255 S CB 0.068 63.173 63.200 -0.159 0.000 0.838 255 S HN 0.308 nan 8.310 nan 0.000 0.462 256 K N 1.412 121.677 120.400 -0.226 0.000 2.172 256 K HA 0.123 4.445 4.320 0.004 0.000 0.203 256 K C 1.842 178.649 176.600 0.345 0.000 1.040 256 K CA 0.905 57.151 56.287 -0.068 0.000 0.974 256 K CB -0.246 32.218 32.500 -0.059 0.000 0.857 256 K HN 0.321 nan 8.250 nan 0.000 0.464 257 N N 0.505 119.490 118.700 0.475 0.000 2.188 257 N HA -0.148 4.595 4.740 0.004 0.000 0.184 257 N C 1.166 176.935 175.510 0.431 0.000 1.018 257 N CA 1.466 54.826 53.050 0.517 0.000 0.858 257 N CB -0.646 38.162 38.487 0.536 0.000 0.989 257 N HN 0.087 nan 8.380 nan 0.000 0.426 258 F N -0.255 119.941 119.950 0.410 0.000 2.789 258 F HA 0.375 4.905 4.527 0.004 0.000 0.300 258 F C 1.713 177.604 175.800 0.152 0.000 1.132 258 F CA 0.299 58.472 58.000 0.287 0.000 1.404 258 F CB -0.181 38.863 39.000 0.073 0.000 1.114 258 F HN 0.260 nan 8.300 nan 0.000 0.584 259 G N 1.182 110.110 108.800 0.213 0.000 2.249 259 G HA2 -0.304 3.659 3.960 0.004 0.000 0.273 259 G HA3 -0.304 3.659 3.960 0.004 0.000 0.273 259 G C 0.492 175.431 174.900 0.064 0.000 1.036 259 G CA 0.269 45.427 45.100 0.097 0.000 0.824 259 G HN 0.434 nan 8.290 nan 0.000 0.504 260 L N -0.582 120.624 121.223 -0.029 0.000 2.848 260 L HA 0.276 4.618 4.340 0.004 0.000 0.240 260 L C 2.172 179.078 176.870 0.060 0.000 1.232 260 L CA -0.862 54.022 54.840 0.073 0.000 1.031 260 L CB -0.449 41.664 42.059 0.089 0.000 1.338 260 L HN 0.283 nan 8.230 nan 0.000 0.509 261 Y N 1.269 121.661 120.300 0.152 0.000 1.980 261 Y HA -0.388 4.164 4.550 0.004 0.000 0.249 261 Y C 2.512 178.458 175.900 0.077 0.000 1.215 261 Y CA 2.068 60.236 58.100 0.112 0.000 1.075 261 Y CB -1.229 37.300 38.460 0.115 0.000 0.894 261 Y HN 0.313 nan 8.280 nan 0.000 0.503 262 G N -0.838 108.117 108.800 0.258 0.000 2.534 262 G HA2 -0.131 3.832 3.960 0.004 0.000 0.217 262 G HA3 -0.131 3.832 3.960 0.004 0.000 0.217 262 G C 1.369 176.316 174.900 0.079 0.000 1.128 262 G CA 0.692 45.875 45.100 0.138 0.000 0.784 262 G HN 0.350 nan 8.290 nan 0.000 0.542 263 E N 0.527 120.779 120.200 0.086 0.000 2.268 263 E HA -0.064 4.288 4.350 0.004 0.000 0.195 263 E C 0.513 177.115 176.600 0.003 0.000 0.995 263 E CA 0.237 56.670 56.400 0.055 0.000 0.836 263 E CB -0.028 29.720 29.700 0.080 0.000 0.763 263 E HN 0.183 nan 8.360 nan 0.000 0.491 264 R N -0.146 120.356 120.500 0.003 0.000 3.144 264 R HA -0.197 4.146 4.340 0.004 0.000 0.255 264 R C -0.460 175.801 176.300 -0.065 0.000 0.949 264 R CA 0.233 56.306 56.100 -0.045 0.000 0.649 264 R CB -2.922 27.315 30.300 -0.105 0.000 1.229 264 R HN 0.161 nan 8.270 nan 0.000 0.440 265 I N -0.568 119.996 120.570 -0.009 0.000 2.447 265 I HA 0.771 4.943 4.170 0.004 0.000 0.287 265 I C 0.467 176.660 176.117 0.127 0.000 1.023 265 I CA 0.007 61.321 61.300 0.024 0.000 1.083 265 I CB 1.959 39.968 38.000 0.015 0.000 1.245 265 I HN 0.463 nan 8.210 nan 0.000 0.434 266 G N 4.807 113.677 108.800 0.117 0.000 2.619 266 G HA2 0.616 4.578 3.960 0.004 0.000 0.305 266 G HA3 0.616 4.578 3.960 0.004 0.000 0.305 266 G C -2.038 172.968 174.900 0.177 0.000 1.330 266 G CA -0.481 44.616 45.100 -0.005 0.000 0.789 266 G HN 0.692 nan 8.290 nan 0.000 0.487 267 C N -0.480 118.810 119.300 -0.017 0.000 2.880 267 C HA 0.739 5.202 4.460 0.004 0.000 0.320 267 C C -1.308 173.541 174.990 -0.236 0.000 1.176 267 C CA -0.673 58.321 59.018 -0.040 0.000 1.390 267 C CB 0.805 28.494 27.740 -0.085 0.000 1.846 267 C HN 0.904 nan 8.230 nan 0.000 0.478 268 L N 6.167 127.252 121.223 -0.230 0.000 2.295 268 L HA 0.673 5.015 4.340 0.004 0.000 0.285 268 L C -0.579 176.077 176.870 -0.358 0.000 1.035 268 L CA 0.426 55.143 54.840 -0.205 0.000 0.806 268 L CB 0.718 42.737 42.059 -0.066 0.000 1.214 268 L HN 0.704 nan 8.230 nan 0.000 0.426 269 H N 4.392 123.473 119.070 0.019 0.000 2.538 269 H HA 0.590 5.148 4.556 0.004 0.000 0.353 269 H C -1.135 174.164 175.328 -0.050 0.000 1.109 269 H CA -0.762 55.312 56.048 0.043 0.000 1.192 269 H CB 2.120 32.029 29.762 0.245 0.000 1.555 269 H HN 0.364 nan 8.280 nan 0.000 0.518 270 V N 3.307 123.236 119.914 0.025 0.000 2.409 270 V HA 0.190 4.313 4.120 0.004 0.000 0.291 270 V C 0.015 176.117 176.094 0.014 0.000 1.020 270 V CA -0.811 61.471 62.300 -0.029 0.000 0.848 270 V CB 1.783 33.512 31.823 -0.157 0.000 0.990 270 V HN 0.473 nan 8.190 nan 0.000 0.430 271 V N 5.279 125.205 119.914 0.018 0.000 2.293 271 V HA 0.358 4.480 4.120 0.004 0.000 0.275 271 V C 0.089 176.173 176.094 -0.016 0.000 1.021 271 V CA -0.733 61.512 62.300 -0.091 0.000 0.815 271 V CB 0.561 32.279 31.823 -0.174 0.000 1.025 271 V HN 1.107 nan 8.190 nan 0.000 0.448 272 H N 2.902 121.969 119.070 -0.005 0.000 2.544 272 H HA 0.663 5.222 4.556 0.004 0.000 0.365 272 H C 1.183 176.518 175.328 0.013 0.000 1.268 272 H CA -0.074 55.990 56.048 0.027 0.000 1.400 272 H CB 1.172 30.951 29.762 0.028 0.000 1.538 272 H HN 0.474 nan 8.280 nan 0.000 0.597 273 A N 0.994 123.916 122.820 0.170 0.000 2.172 273 A HA 0.160 4.482 4.320 0.004 0.000 0.216 273 A C 1.936 179.555 177.584 0.058 0.000 1.154 273 A CA 0.660 52.746 52.037 0.081 0.000 0.701 273 A CB -1.451 17.610 19.000 0.101 0.000 0.789 273 A HN 1.596 nan 8.150 nan 0.000 0.465 274 G N -0.928 107.972 108.800 0.166 0.000 2.246 274 G HA2 -0.163 3.800 3.960 0.004 0.000 0.273 274 G HA3 -0.163 3.800 3.960 0.004 0.000 0.273 274 G C 0.558 175.531 174.900 0.122 0.000 1.055 274 G CA 0.747 45.919 45.100 0.119 0.000 0.851 274 G HN 1.693 nan 8.290 nan 0.000 0.500 275 V N -3.276 116.724 119.914 0.143 0.000 3.099 275 V HA 0.462 4.585 4.120 0.004 0.000 0.356 275 V C 1.395 177.528 176.094 0.066 0.000 1.364 275 V CA 0.481 62.830 62.300 0.081 0.000 1.229 275 V CB 0.623 32.486 31.823 0.067 0.000 1.227 275 V HN 0.166 nan 8.190 nan 0.000 0.493 276 E N 2.152 122.396 120.200 0.073 0.000 2.427 276 E HA 0.186 4.538 4.350 0.004 0.000 0.196 276 E C 1.876 178.493 176.600 0.029 0.000 1.028 276 E CA 1.043 57.463 56.400 0.033 0.000 0.864 276 E CB 0.415 30.120 29.700 0.007 0.000 0.813 276 E HN 0.976 nan 8.360 nan 0.000 0.514 277 G N 0.773 109.594 108.800 0.035 0.000 2.255 277 G HA2 -0.210 3.753 3.960 0.004 0.000 0.196 277 G HA3 -0.210 3.753 3.960 0.004 0.000 0.196 277 G C 0.322 175.236 174.900 0.023 0.000 0.998 277 G CA 0.283 45.399 45.100 0.026 0.000 0.656 277 G HN 0.498 nan 8.290 nan 0.000 0.490 278 S N -1.841 113.876 115.700 0.029 0.000 2.595 278 S HA 0.592 5.064 4.470 0.004 0.000 0.270 278 S C 0.747 175.366 174.600 0.031 0.000 1.145 278 S CA 0.244 58.458 58.200 0.024 0.000 0.825 278 S CB 1.385 64.596 63.200 0.019 0.000 1.107 278 S HN 0.944 nan 8.310 nan 0.000 0.461 279 V N 1.462 121.390 119.914 0.023 0.000 2.407 279 V HA -0.130 3.992 4.120 0.004 0.000 0.248 279 V C 2.454 178.566 176.094 0.030 0.000 1.055 279 V CA 2.540 64.854 62.300 0.023 0.000 1.049 279 V CB -1.263 30.567 31.823 0.011 0.000 0.662 279 V HN 0.913 nan 8.190 nan 0.000 0.455 280 E N 0.144 120.359 120.200 0.024 0.000 2.072 280 E HA -0.160 4.192 4.350 0.004 0.000 0.191 280 E C 2.237 178.853 176.600 0.026 0.000 0.985 280 E CA 1.020 57.433 56.400 0.022 0.000 0.801 280 E CB -0.244 29.466 29.700 0.016 0.000 0.750 280 E HN 0.533 nan 8.360 nan 0.000 0.452 281 K N 0.364 120.780 120.400 0.026 0.000 2.097 281 K HA -0.040 4.283 4.320 0.004 0.000 0.205 281 K C 1.741 178.361 176.600 0.033 0.000 1.050 281 K CA 0.922 57.221 56.287 0.020 0.000 0.938 281 K CB -0.054 32.455 32.500 0.015 0.000 0.718 281 K HN 0.050 nan 8.250 nan 0.000 0.442 282 N N 1.406 120.156 118.700 0.083 0.000 2.069 282 N HA -0.153 4.589 4.740 0.004 0.000 0.191 282 N C 1.467 177.097 175.510 0.199 0.000 1.031 282 N CA 1.336 54.510 53.050 0.206 0.000 0.852 282 N CB -0.082 38.529 38.487 0.206 0.000 1.018 282 N HN 0.193 nan 8.380 nan 0.000 0.423 283 K N 0.623 121.083 120.400 0.101 0.000 2.097 283 K HA 0.048 4.371 4.320 0.004 0.000 0.205 283 K C 2.049 178.679 176.600 0.050 0.000 1.050 283 K CA 1.059 57.390 56.287 0.073 0.000 0.938 283 K CB -0.100 32.424 32.500 0.041 0.000 0.718 283 K HN 0.129 nan 8.250 nan 0.000 0.442 284 A N 1.482 124.319 122.820 0.028 0.000 1.902 284 A HA -0.160 4.163 4.320 0.004 0.000 0.217 284 A C 2.091 179.662 177.584 -0.020 0.000 1.181 284 A CA 1.180 53.219 52.037 0.004 0.000 0.623 284 A CB -0.470 18.528 19.000 -0.004 0.000 0.818 284 A HN 0.246 nan 8.150 nan 0.000 0.443 285 L N -0.044 121.148 121.223 -0.052 0.000 2.027 285 L HA -0.077 4.266 4.340 0.004 0.000 0.206 285 L C 2.437 179.264 176.870 -0.072 0.000 1.074 285 L CA 2.668 57.422 54.840 -0.143 0.000 0.745 285 L CB -0.894 40.942 42.059 -0.372 0.000 0.898 285 L HN 0.266 nan 8.230 nan 0.000 0.433 286 S N 0.106 115.837 115.700 0.052 0.000 2.370 286 S HA -0.186 4.287 4.470 0.004 0.000 0.226 286 S C 2.087 176.712 174.600 0.042 0.000 1.033 286 S CA 1.242 59.505 58.200 0.106 0.000 1.011 286 S CB -0.708 62.578 63.200 0.144 0.000 0.852 286 S HN 0.699 nan 8.310 nan 0.000 0.457 287 A N 1.388 124.225 122.820 0.028 0.000 1.930 287 A HA 0.171 4.493 4.320 0.004 0.000 0.217 287 A C 2.341 179.928 177.584 0.005 0.000 1.175 287 A CA 1.590 53.638 52.037 0.018 0.000 0.627 287 A CB -0.985 18.024 19.000 0.016 0.000 0.815 287 A HN 0.510 nan 8.150 nan 0.000 0.443 288 A N -0.389 122.423 122.820 -0.013 0.000 1.902 288 A HA -0.126 4.196 4.320 0.004 0.000 0.217 288 A C 2.259 179.837 177.584 -0.010 0.000 1.181 288 A CA 1.792 53.811 52.037 -0.030 0.000 0.623 288 A CB -0.542 18.417 19.000 -0.069 0.000 0.818 288 A HN 0.525 nan 8.150 nan 0.000 0.443 289 M N -0.684 118.921 119.600 0.008 0.000 2.117 289 M HA -0.135 4.348 4.480 0.004 0.000 0.262 289 M C 2.125 178.482 176.300 0.096 0.000 1.065 289 M CA 1.373 56.743 55.300 0.116 0.000 1.114 289 M CB -0.512 32.159 32.600 0.119 0.000 1.361 289 M HN 0.266 nan 8.290 nan 0.000 0.408 290 V N 0.436 120.366 119.914 0.027 0.000 2.332 290 V HA -0.283 3.839 4.120 0.004 0.000 0.248 290 V C 2.609 178.717 176.094 0.023 0.000 1.055 290 V CA 2.220 64.527 62.300 0.012 0.000 1.038 290 V CB -1.124 30.707 31.823 0.014 0.000 0.651 290 V HN 0.645 nan 8.190 nan 0.000 0.450 291 S N 1.040 116.753 115.700 0.021 0.000 2.383 291 S HA -0.154 4.318 4.470 0.004 0.000 0.229 291 S C 2.054 176.667 174.600 0.021 0.000 1.030 291 S CA 1.828 60.034 58.200 0.011 0.000 1.002 291 S CB -0.887 62.313 63.200 0.000 0.000 0.829 291 S HN 0.566 nan 8.310 nan 0.000 0.467 292 G N 1.311 110.147 108.800 0.060 0.000 2.394 292 G HA2 -0.039 3.924 3.960 0.004 0.000 0.214 292 G HA3 -0.039 3.924 3.960 0.004 0.000 0.214 292 G C 1.563 176.533 174.900 0.117 0.000 1.176 292 G CA 0.854 46.004 45.100 0.084 0.000 0.786 292 G HN 0.526 nan 8.290 nan 0.000 0.533 293 M N 1.258 120.952 119.600 0.157 0.000 2.106 293 M HA -0.116 4.366 4.480 0.004 0.000 0.259 293 M C 2.929 179.222 176.300 -0.012 0.000 1.068 293 M CA 2.075 57.424 55.300 0.081 0.000 1.100 293 M CB -0.726 31.870 32.600 -0.006 0.000 1.351 293 M HN 0.433 nan 8.290 nan 0.000 0.404 294 T N -0.924 113.616 114.554 -0.022 0.000 2.951 294 T HA -0.079 4.273 4.350 0.004 0.000 0.268 294 T C 1.624 176.270 174.700 -0.089 0.000 1.073 294 T CA 0.794 62.855 62.100 -0.064 0.000 1.134 294 T CB -0.405 68.437 68.868 -0.044 0.000 0.884 294 T HN 0.264 nan 8.240 nan 0.000 0.479 295 L N 1.204 122.393 121.223 -0.057 0.000 2.056 295 L HA 0.073 4.415 4.340 0.004 0.000 0.207 295 L C 2.657 179.472 176.870 -0.092 0.000 1.078 295 L CA 1.619 56.420 54.840 -0.064 0.000 0.749 295 L CB -0.979 41.058 42.059 -0.036 0.000 0.901 295 L HN 0.259 nan 8.230 nan 0.000 0.433 296 Q N -0.426 119.326 119.800 -0.081 0.000 2.061 296 Q HA -0.230 4.113 4.340 0.004 0.000 0.204 296 Q C 2.306 178.160 176.000 -0.242 0.000 0.984 296 Q CA 2.366 58.102 55.803 -0.113 0.000 0.846 296 Q CB -0.304 28.394 28.738 -0.067 0.000 0.902 296 Q HN 0.567 nan 8.270 nan 0.000 0.421 297 I N 0.228 120.595 120.570 -0.339 0.000 2.226 297 I HA -0.274 3.899 4.170 0.004 0.000 0.245 297 I C 2.503 178.298 176.117 -0.536 0.000 1.100 297 I CA 0.793 61.693 61.300 -0.667 0.000 1.374 297 I CB -0.143 37.508 38.000 -0.581 0.000 1.057 297 I HN 0.121 nan 8.210 nan 0.000 0.413 298 R N 2.022 122.344 120.500 -0.296 0.000 2.103 298 R HA -0.195 4.148 4.340 0.004 0.000 0.242 298 R C 1.836 178.036 176.300 -0.167 0.000 1.142 298 R CA 1.766 57.746 56.100 -0.201 0.000 0.960 298 R CB -0.412 29.806 30.300 -0.136 0.000 0.858 298 R HN 0.285 nan 8.270 nan 0.000 0.439 299 K N -1.001 119.307 120.400 -0.154 0.000 2.525 299 K HA 0.054 4.376 4.320 0.004 0.000 0.192 299 K C 0.945 177.495 176.600 -0.083 0.000 1.029 299 K CA 1.226 57.456 56.287 -0.096 0.000 1.029 299 K CB 0.443 32.902 32.500 -0.067 0.000 0.814 299 K HN 0.272 nan 8.250 nan 0.000 0.503 300 T N -0.874 113.580 114.554 -0.166 0.000 3.182 300 T HA 0.015 4.367 4.350 0.004 0.000 0.244 300 T C 0.553 175.302 174.700 0.083 0.000 0.981 300 T CA 0.089 62.136 62.100 -0.089 0.000 1.182 300 T CB 0.029 68.752 68.868 -0.240 0.000 1.043 300 T HN 0.570 nan 8.240 nan 0.000 0.424 301 W N 0.453 121.761 121.300 0.014 0.000 1.737 301 W HA 0.758 5.421 4.660 0.004 0.000 0.262 301 W C 0.656 177.168 176.519 -0.012 0.000 0.852 301 W CA -0.291 57.056 57.345 0.002 0.000 1.462 301 W CB -0.075 29.387 29.460 0.003 0.000 1.005 301 W HN 0.249 nan 8.180 nan 0.000 0.472 302 S N 0.718 116.376 115.700 -0.071 0.000 2.260 302 S HA -0.306 4.166 4.470 0.004 0.000 0.243 302 S C 0.540 175.082 174.600 -0.097 0.000 1.065 302 S CA 2.829 60.975 58.200 -0.090 0.000 2.199 302 S CB -1.484 61.682 63.200 -0.057 0.000 1.307 302 S HN 0.940 nan 8.310 nan 0.000 0.497 303 M N -0.171 119.470 119.600 0.068 0.000 2.924 303 M HA 0.804 5.286 4.480 0.004 0.000 0.271 303 M C -0.476 176.006 176.300 0.303 0.000 1.280 303 M CA -0.414 54.947 55.300 0.101 0.000 0.813 303 M CB 0.919 33.513 32.600 -0.010 0.000 1.658 303 M HN 0.261 nan 8.290 nan 0.000 0.467 304 S N 0.523 116.339 115.700 0.193 0.000 2.713 304 S HA 0.891 5.364 4.470 0.004 0.000 0.277 304 S C -0.208 174.359 174.600 -0.055 0.000 1.168 304 S CA -0.253 58.032 58.200 0.141 0.000 0.994 304 S CB 1.309 64.587 63.200 0.130 0.000 1.054 304 S HN 0.872 nan 8.310 nan 0.000 0.555 305 A N 1.064 123.805 122.820 -0.131 0.000 2.301 305 A HA 0.486 4.808 4.320 0.004 0.000 0.298 305 A C 1.127 178.594 177.584 -0.195 0.000 1.185 305 A CA -0.668 51.291 52.037 -0.129 0.000 0.830 305 A CB -0.336 18.595 19.000 -0.115 0.000 1.112 305 A HN 0.866 nan 8.150 nan 0.000 0.508 306 I N -0.264 120.205 120.570 -0.169 0.000 2.500 306 I HA -0.083 4.090 4.170 0.004 0.000 0.252 306 I C 1.820 177.781 176.117 -0.261 0.000 1.142 306 I CA 1.701 62.833 61.300 -0.279 0.000 1.451 306 I CB -0.487 37.365 38.000 -0.247 0.000 1.093 306 I HN 0.865 nan 8.210 nan 0.000 0.430 307 H N 1.687 120.676 119.070 -0.134 0.000 2.326 307 H HA 0.026 4.584 4.556 0.004 0.000 0.301 307 H C 2.344 177.660 175.328 -0.019 0.000 1.081 307 H CA 2.092 58.138 56.048 -0.004 0.000 1.334 307 H CB -0.376 29.401 29.762 0.024 0.000 1.385 307 H HN 0.384 nan 8.280 nan 0.000 0.504 308 G N -0.299 108.475 108.800 -0.043 0.000 2.408 308 G HA2 -0.224 3.738 3.960 0.004 0.000 0.217 308 G HA3 -0.224 3.738 3.960 0.004 0.000 0.217 308 G C 1.883 176.661 174.900 -0.204 0.000 1.150 308 G CA 0.729 45.763 45.100 -0.111 0.000 0.776 308 G HN 0.576 nan 8.290 nan 0.000 0.542 309 A N 0.289 122.930 122.820 -0.299 0.000 1.902 309 A HA -0.013 4.309 4.320 0.004 0.000 0.217 309 A C 2.228 179.834 177.584 0.038 0.000 1.181 309 A CA 1.543 53.351 52.037 -0.382 0.000 0.623 309 A CB -0.655 18.027 19.000 -0.529 0.000 0.818 309 A HN 0.334 nan 8.150 nan 0.000 0.443 310 Y N 0.046 120.336 120.300 -0.017 0.000 2.128 310 Y HA -0.188 4.364 4.550 0.004 0.000 0.284 310 Y C 2.287 178.057 175.900 -0.216 0.000 1.154 310 Y CA 0.835 58.876 58.100 -0.100 0.000 1.149 310 Y CB -0.861 37.483 38.460 -0.193 0.000 0.976 310 Y HN 0.250 nan 8.280 nan 0.000 0.505 311 I N -1.226 119.263 120.570 -0.135 0.000 2.142 311 I HA -0.293 3.879 4.170 0.004 0.000 0.240 311 I C 2.252 178.225 176.117 -0.240 0.000 1.078 311 I CA 1.257 62.432 61.300 -0.209 0.000 1.343 311 I CB -0.735 37.140 38.000 -0.207 0.000 1.046 311 I HN -0.023 nan 8.210 nan 0.000 0.405 312 V N 1.441 121.144 119.914 -0.352 0.000 2.287 312 V HA -0.318 3.804 4.120 0.004 0.000 0.248 312 V C 2.599 178.537 176.094 -0.260 0.000 1.053 312 V CA 2.405 64.339 62.300 -0.609 0.000 1.027 312 V CB -1.029 30.326 31.823 -0.780 0.000 0.646 312 V HN 0.627 nan 8.190 nan 0.000 0.447 313 Q N -0.178 119.629 119.800 0.011 0.000 2.119 313 Q HA -0.141 4.201 4.340 0.004 0.000 0.201 313 Q C 2.135 178.212 176.000 0.128 0.000 0.972 313 Q CA 2.102 58.004 55.803 0.165 0.000 0.847 313 Q CB -0.559 28.354 28.738 0.292 0.000 0.903 313 Q HN 0.431 nan 8.270 nan 0.000 0.433 314 V N 1.455 121.381 119.914 0.020 0.000 2.343 314 V HA -0.253 3.870 4.120 0.004 0.000 0.247 314 V C 2.372 178.431 176.094 -0.059 0.000 1.051 314 V CA 1.650 63.935 62.300 -0.026 0.000 1.036 314 V CB -0.467 31.280 31.823 -0.128 0.000 0.654 314 V HN 0.361 nan 8.190 nan 0.000 0.451 315 I N -0.512 119.996 120.570 -0.103 0.000 2.113 315 I HA -0.201 3.971 4.170 0.004 0.000 0.238 315 I C 2.354 178.364 176.117 -0.179 0.000 1.070 315 I CA 1.380 62.604 61.300 -0.127 0.000 1.332 315 I CB -0.411 37.523 38.000 -0.111 0.000 1.044 315 I HN 0.119 nan 8.210 nan 0.000 0.402 316 V N 0.116 119.894 119.914 -0.226 0.000 2.515 316 V HA -0.261 3.861 4.120 0.004 0.000 0.250 316 V C 2.050 177.855 176.094 -0.482 0.000 1.058 316 V CA 1.654 63.729 62.300 -0.375 0.000 1.064 316 V CB -0.889 30.690 31.823 -0.407 0.000 0.675 316 V HN 0.452 nan 8.190 nan 0.000 0.461 317 H N -1.106 117.840 119.070 -0.207 0.000 2.539 317 H HA 0.188 4.746 4.556 0.004 0.000 0.269 317 H C 0.388 175.626 175.328 -0.149 0.000 0.980 317 H CA 0.161 56.098 56.048 -0.185 0.000 1.152 317 H CB 0.381 30.067 29.762 -0.126 0.000 1.407 317 H HN 0.418 nan 8.280 nan 0.000 0.564 318 D N 0.838 121.198 120.400 -0.068 0.000 2.381 318 D HA 0.149 4.792 4.640 0.004 0.000 0.235 318 D C 1.259 177.497 176.300 -0.104 0.000 1.068 318 D CA -0.033 53.926 54.000 -0.068 0.000 0.832 318 D CB 1.417 42.184 40.800 -0.056 0.000 1.101 318 D HN 0.183 nan 8.370 nan 0.000 0.515 319 K N 4.218 124.565 120.400 -0.088 0.000 2.044 319 K HA -0.224 4.098 4.320 0.004 0.000 0.210 319 K C 2.004 178.558 176.600 -0.077 0.000 1.049 319 K CA 1.780 58.015 56.287 -0.086 0.000 0.927 319 K CB -0.543 31.926 32.500 -0.052 0.000 0.713 319 K HN 0.572 nan 8.250 nan 0.000 0.443 320 R N -0.084 120.381 120.500 -0.058 0.000 2.066 320 R HA 0.043 4.385 4.340 0.004 0.000 0.232 320 R C 2.488 178.753 176.300 -0.058 0.000 1.131 320 R CA 1.457 57.530 56.100 -0.046 0.000 0.955 320 R CB -0.387 29.893 30.300 -0.034 0.000 0.851 320 R HN 0.459 nan 8.270 nan 0.000 0.432 321 L N 0.671 121.852 121.223 -0.071 0.000 2.093 321 L HA -0.159 4.184 4.340 0.004 0.000 0.208 321 L C 2.445 179.252 176.870 -0.105 0.000 1.085 321 L CA 0.435 55.232 54.840 -0.073 0.000 0.755 321 L CB -0.466 41.548 42.059 -0.074 0.000 0.904 321 L HN 0.270 nan 8.230 nan 0.000 0.435 322 L N 0.101 121.217 121.223 -0.178 0.000 2.017 322 L HA -0.224 4.118 4.340 0.004 0.000 0.208 322 L C 2.566 179.192 176.870 -0.407 0.000 1.073 322 L CA 1.750 56.392 54.840 -0.331 0.000 0.745 322 L CB -0.597 41.229 42.059 -0.388 0.000 0.894 322 L HN 0.180 nan 8.230 nan 0.000 0.432 323 Q N -0.581 119.094 119.800 -0.208 0.000 2.084 323 Q HA -0.259 4.084 4.340 0.004 0.000 0.202 323 Q C 2.338 178.315 176.000 -0.037 0.000 0.978 323 Q CA 2.500 58.260 55.803 -0.072 0.000 0.844 323 Q CB -0.459 28.282 28.738 0.004 0.000 0.898 323 Q HN 0.612 nan 8.270 nan 0.000 0.426 324 M N -1.025 118.552 119.600 -0.039 0.000 2.080 324 M HA -0.176 4.306 4.480 0.004 0.000 0.260 324 M C 1.780 178.076 176.300 -0.007 0.000 1.068 324 M CA 1.814 57.109 55.300 -0.009 0.000 1.109 324 M CB -0.327 32.269 32.600 -0.006 0.000 1.342 324 M HN 0.376 nan 8.290 nan 0.000 0.405 325 F N 0.652 120.484 119.950 -0.198 0.000 2.065 325 F HA -0.305 4.224 4.527 0.004 0.000 0.298 325 F C 1.676 177.378 175.800 -0.164 0.000 1.112 325 F CA 1.822 59.668 58.000 -0.257 0.000 1.212 325 F CB -0.971 37.773 39.000 -0.426 0.000 0.975 325 F HN 0.203 nan 8.300 nan 0.000 0.476 326 Y N 1.083 121.149 120.300 -0.390 0.000 2.165 326 Y HA -0.208 4.344 4.550 0.003 0.000 0.286 326 Y C 2.510 178.221 175.900 -0.315 0.000 1.155 326 Y CA 1.360 59.184 58.100 -0.461 0.000 1.164 326 Y CB -1.448 36.881 38.460 -0.218 0.000 0.978 326 Y HN 0.136 nan 8.280 nan 0.000 0.513 327 D N -0.428 119.963 120.400 -0.016 0.000 2.117 327 D HA -0.163 4.480 4.640 0.004 0.000 0.197 327 D C 1.738 178.011 176.300 -0.045 0.000 0.987 327 D CA 1.334 55.320 54.000 -0.022 0.000 0.829 327 D CB -0.601 40.206 40.800 0.012 0.000 0.961 327 D HN 0.495 nan 8.370 nan 0.000 0.460 328 N N -0.097 118.570 118.700 -0.056 0.000 2.084 328 N HA -0.105 4.637 4.740 0.004 0.000 0.190 328 N C 1.925 177.401 175.510 -0.056 0.000 1.030 328 N CA 0.736 53.820 53.050 0.058 0.000 0.849 328 N CB 0.156 38.672 38.487 0.050 0.000 1.012 328 N HN -0.036 nan 8.380 nan 0.000 0.423 329 V N 1.674 121.404 119.914 -0.305 0.000 2.343 329 V HA -0.240 3.883 4.120 0.004 0.000 0.247 329 V C 2.033 177.916 176.094 -0.352 0.000 1.051 329 V CA 1.636 63.684 62.300 -0.420 0.000 1.036 329 V CB -0.456 31.038 31.823 -0.548 0.000 0.654 329 V HN 0.266 nan 8.190 nan 0.000 0.451 330 K N 0.263 120.524 120.400 -0.231 0.000 2.063 330 K HA -0.211 4.111 4.320 0.004 0.000 0.208 330 K C 2.477 178.999 176.600 -0.130 0.000 1.048 330 K CA 1.926 58.119 56.287 -0.157 0.000 0.928 330 K CB -0.427 32.012 32.500 -0.101 0.000 0.713 330 K HN 0.668 nan 8.250 nan 0.000 0.442 331 E N 1.330 121.458 120.200 -0.120 0.000 2.085 331 E HA -0.199 4.154 4.350 0.004 0.000 0.194 331 E C 1.808 178.286 176.600 -0.204 0.000 0.994 331 E CA 1.804 58.128 56.400 -0.128 0.000 0.801 331 E CB -0.699 28.938 29.700 -0.104 0.000 0.743 331 E HN 0.323 nan 8.360 nan 0.000 0.453 332 M N 0.241 119.643 119.600 -0.329 0.000 2.086 332 M HA -0.102 4.380 4.480 0.004 0.000 0.261 332 M C 2.779 179.021 176.300 -0.096 0.000 1.067 332 M CA 1.825 56.854 55.300 -0.451 0.000 1.116 332 M CB -0.262 31.921 32.600 -0.695 0.000 1.348 332 M HN 0.402 nan 8.290 nan 0.000 0.407 333 S N 0.274 115.898 115.700 -0.127 0.000 2.382 333 S HA -0.099 4.374 4.470 0.004 0.000 0.228 333 S C 1.969 176.626 174.600 0.095 0.000 1.027 333 S CA 1.365 59.571 58.200 0.010 0.000 0.991 333 S CB -0.138 63.043 63.200 -0.031 0.000 0.823 333 S HN 0.489 nan 8.310 nan 0.000 0.469 334 A N 1.441 124.293 122.820 0.053 0.000 1.898 334 A HA -0.025 4.297 4.320 0.004 0.000 0.216 334 A C 2.221 179.853 177.584 0.080 0.000 1.181 334 A CA 1.440 53.526 52.037 0.082 0.000 0.620 334 A CB -0.659 18.350 19.000 0.014 0.000 0.819 334 A HN 0.577 nan 8.150 nan 0.000 0.442 335 R N -0.451 120.081 120.500 0.053 0.000 2.092 335 R HA -0.043 4.299 4.340 0.004 0.000 0.231 335 R C 1.930 178.269 176.300 0.065 0.000 1.119 335 R CA 1.433 57.570 56.100 0.062 0.000 0.970 335 R CB -0.353 29.999 30.300 0.088 0.000 0.864 335 R HN 0.589 nan 8.270 nan 0.000 0.440 336 I N -0.177 120.437 120.570 0.073 0.000 2.179 336 I HA -0.319 3.853 4.170 0.004 0.000 0.242 336 I C 2.244 178.316 176.117 -0.075 0.000 1.088 336 I CA 1.206 62.500 61.300 -0.010 0.000 1.357 336 I CB -0.466 37.511 38.000 -0.037 0.000 1.051 336 I HN 0.302 nan 8.210 nan 0.000 0.409 337 H N 1.023 120.112 119.070 0.032 0.000 2.319 337 H HA -0.107 4.451 4.556 0.004 0.000 0.299 337 H C 2.453 177.785 175.328 0.006 0.000 1.092 337 H CA 1.448 57.504 56.048 0.012 0.000 1.302 337 H CB -0.236 29.527 29.762 0.002 0.000 1.373 337 H HN 0.302 nan 8.280 nan 0.000 0.497 338 R N -0.301 120.269 120.500 0.117 0.000 2.105 338 R HA -0.116 4.227 4.340 0.004 0.000 0.239 338 R C 2.309 178.632 176.300 0.038 0.000 1.135 338 R CA 1.092 57.229 56.100 0.062 0.000 0.967 338 R CB 0.005 30.328 30.300 0.038 0.000 0.861 338 R HN 0.217 nan 8.270 nan 0.000 0.442 339 M N 0.030 119.644 119.600 0.023 0.000 2.200 339 M HA -0.076 4.406 4.480 0.004 0.000 0.265 339 M C 2.024 178.330 176.300 0.010 0.000 1.066 339 M CA 1.451 56.754 55.300 0.005 0.000 1.127 339 M CB -0.708 31.883 32.600 -0.014 0.000 1.379 339 M HN 0.079 nan 8.290 nan 0.000 0.420 340 R N -0.309 120.201 120.500 0.016 0.000 2.083 340 R HA -0.110 4.232 4.340 0.004 0.000 0.237 340 R C 2.409 178.745 176.300 0.059 0.000 1.137 340 R CA 1.893 58.011 56.100 0.031 0.000 0.951 340 R CB -0.501 29.821 30.300 0.036 0.000 0.851 340 R HN 0.315 nan 8.270 nan 0.000 0.434 341 S N 1.099 116.835 115.700 0.061 0.000 2.368 341 S HA -0.125 4.347 4.470 0.004 0.000 0.225 341 S C 1.813 176.460 174.600 0.079 0.000 1.030 341 S CA 0.956 59.197 58.200 0.068 0.000 0.999 341 S CB -0.238 62.992 63.200 0.050 0.000 0.844 341 S HN 0.156 nan 8.310 nan 0.000 0.459 342 L N 1.488 122.738 121.223 0.044 0.000 2.027 342 L HA 0.073 4.415 4.340 0.004 0.000 0.206 342 L C 2.058 178.930 176.870 0.004 0.000 1.074 342 L CA 1.378 56.231 54.840 0.022 0.000 0.745 342 L CB -0.762 41.302 42.059 0.007 0.000 0.898 342 L HN 0.266 nan 8.230 nan 0.000 0.433 343 L N -0.813 120.407 121.223 -0.004 0.000 2.046 343 L HA -0.240 4.102 4.340 0.004 0.000 0.208 343 L C 2.680 179.512 176.870 -0.064 0.000 1.077 343 L CA 2.086 56.892 54.840 -0.056 0.000 0.747 343 L CB -1.111 40.904 42.059 -0.073 0.000 0.896 343 L HN 0.534 nan 8.230 nan 0.000 0.432 344 H N -0.308 118.719 119.070 -0.072 0.000 2.353 344 H HA -0.127 4.431 4.556 0.004 0.000 0.300 344 H C 1.901 177.210 175.328 -0.033 0.000 1.090 344 H CA 1.600 57.622 56.048 -0.044 0.000 1.327 344 H CB 0.180 29.945 29.762 0.007 0.000 1.383 344 H HN 0.460 nan 8.280 nan 0.000 0.508 345 A N 0.268 123.111 122.820 0.038 0.000 1.933 345 A HA -0.142 4.181 4.320 0.004 0.000 0.218 345 A C 2.761 180.289 177.584 -0.093 0.000 1.175 345 A CA 1.814 53.844 52.037 -0.012 0.000 0.628 345 A CB -0.670 18.352 19.000 0.038 0.000 0.814 345 A HN 0.500 nan 8.150 nan 0.000 0.444 346 S N -0.331 115.307 115.700 -0.104 0.000 2.406 346 S HA -0.000 4.472 4.470 0.004 0.000 0.228 346 S C 1.771 176.261 174.600 -0.182 0.000 1.020 346 S CA 1.195 59.320 58.200 -0.125 0.000 0.965 346 S CB -0.349 62.781 63.200 -0.117 0.000 0.798 346 S HN 0.501 nan 8.310 nan 0.000 0.488 347 L N 1.107 122.180 121.223 -0.250 0.000 2.072 347 L HA -0.034 4.309 4.340 0.004 0.000 0.205 347 L C 2.779 179.543 176.870 -0.177 0.000 1.079 347 L CA 1.129 55.793 54.840 -0.293 0.000 0.752 347 L CB -0.637 41.108 42.059 -0.523 0.000 0.906 347 L HN 0.305 nan 8.230 nan 0.000 0.436 348 A N 0.559 123.243 122.820 -0.227 0.000 1.933 348 A HA -0.224 4.098 4.320 0.004 0.000 0.218 348 A C 2.609 180.148 177.584 -0.075 0.000 1.175 348 A CA 2.216 54.161 52.037 -0.154 0.000 0.628 348 A CB -0.700 18.163 19.000 -0.229 0.000 0.814 348 A HN 0.342 nan 8.150 nan 0.000 0.444 349 K N 0.154 120.502 120.400 -0.087 0.000 2.211 349 K HA -0.044 4.279 4.320 0.004 0.000 0.203 349 K C 1.907 178.463 176.600 -0.074 0.000 1.050 349 K CA 1.475 57.723 56.287 -0.066 0.000 0.945 349 K CB -0.571 31.889 32.500 -0.067 0.000 0.732 349 K HN 0.647 nan 8.250 nan 0.000 0.451 350 R N -0.934 119.506 120.500 -0.100 0.000 2.359 350 R HA 0.128 4.470 4.340 0.004 0.000 0.231 350 R C 1.039 177.339 176.300 -0.001 0.000 0.913 350 R CA 0.535 56.551 56.100 -0.140 0.000 1.075 350 R CB 0.093 30.205 30.300 -0.314 0.000 1.087 350 R HN 0.442 nan 8.270 nan 0.000 0.515 351 K N 0.693 121.115 120.400 0.036 0.000 3.012 351 K HA -0.186 4.136 4.320 0.004 0.000 0.259 351 K C 0.082 176.796 176.600 0.189 0.000 0.989 351 K CA 1.661 58.006 56.287 0.095 0.000 0.728 351 K CB -3.106 29.441 32.500 0.078 0.000 1.260 351 K HN 0.321 nan 8.250 nan 0.000 0.480 352 T N 2.652 117.351 114.554 0.241 0.000 2.793 352 T HA 0.344 4.696 4.350 0.004 0.000 0.289 352 T C -1.795 173.141 174.700 0.393 0.000 0.956 352 T CA -0.185 62.122 62.100 0.346 0.000 1.177 352 T CB 0.688 69.716 68.868 0.267 0.000 0.897 352 T HN 0.502 nan 8.240 nan 0.000 0.533 353 P HA 0.253 nan 4.420 nan 0.000 0.265 353 P C 0.317 177.800 177.300 0.304 0.000 1.187 353 P CA -0.004 63.226 63.100 0.215 0.000 0.766 353 P CB 0.463 32.263 31.700 0.166 0.000 0.820 354 G N 2.717 111.402 108.800 -0.191 0.000 2.644 354 G HA2 0.678 4.641 3.960 0.004 0.000 0.307 354 G HA3 0.678 4.641 3.960 0.004 0.000 0.307 354 G C -2.838 171.356 174.900 -1.176 0.000 1.250 354 G CA -1.690 42.826 45.100 -0.973 0.000 0.996 354 G HN 0.283 nan 8.290 nan 0.000 0.489 355 P HA 0.523 nan 4.420 nan 0.000 0.282 355 P C 0.528 177.349 177.300 -0.798 0.000 1.287 355 P CA 0.735 62.923 63.100 -1.520 0.000 0.792 355 P CB 1.145 32.224 31.700 -1.035 0.000 1.163 356 G N -0.568 107.903 108.800 -0.549 0.000 2.828 356 G HA2 -0.240 3.722 3.960 0.004 0.000 0.463 356 G HA3 -0.240 3.722 3.960 0.004 0.000 0.463 356 G C 0.867 175.610 174.900 -0.261 0.000 1.394 356 G CA 0.101 44.995 45.100 -0.342 0.000 0.862 356 G HN 0.532 nan 8.290 nan 0.000 0.540 357 S N -0.568 115.025 115.700 -0.179 0.000 2.382 357 S HA -0.072 4.401 4.470 0.004 0.000 0.228 357 S C 2.269 176.790 174.600 -0.132 0.000 1.027 357 S CA 2.114 60.237 58.200 -0.129 0.000 0.991 357 S CB -0.310 62.835 63.200 -0.092 0.000 0.823 357 S HN 0.623 nan 8.310 nan 0.000 0.469 358 K N -0.154 120.155 120.400 -0.151 0.000 2.155 358 K HA 0.070 4.392 4.320 0.004 0.000 0.203 358 K C 1.399 177.906 176.600 -0.155 0.000 1.052 358 K CA 0.636 56.847 56.287 -0.127 0.000 0.948 358 K CB -0.410 32.025 32.500 -0.110 0.000 0.728 358 K HN 0.509 nan 8.250 nan 0.000 0.448 359 G N 2.352 111.001 108.800 -0.251 0.000 2.198 359 G HA2 -0.288 3.674 3.960 0.004 0.000 0.260 359 G HA3 -0.288 3.674 3.960 0.004 0.000 0.260 359 G C 0.232 174.937 174.900 -0.326 0.000 1.025 359 G CA 0.867 45.777 45.100 -0.317 0.000 0.769 359 G HN 0.474 nan 8.290 nan 0.000 0.507 360 T N -4.590 109.784 114.554 -0.300 0.000 2.919 360 T HA 0.626 4.978 4.350 0.004 0.000 0.282 360 T C 0.474 175.008 174.700 -0.278 0.000 1.020 360 T CA -0.429 61.556 62.100 -0.192 0.000 0.994 360 T CB 1.560 70.428 68.868 0.000 0.000 1.180 360 T HN 0.289 nan 8.240 nan 0.000 0.566 361 W N -0.365 121.020 121.300 0.142 0.000 2.991 361 W HA 0.285 4.948 4.660 0.005 0.000 0.391 361 W C 0.871 177.467 176.519 0.129 0.000 1.054 361 W CA -0.514 56.880 57.345 0.082 0.000 1.856 361 W CB 0.317 29.761 29.460 -0.026 0.000 1.132 361 W HN 0.693 nan 8.180 nan 0.000 0.601 362 D N 0.006 120.644 120.400 0.396 0.000 2.228 362 D HA -0.243 4.400 4.640 0.004 0.000 0.203 362 D C 2.140 178.537 176.300 0.162 0.000 0.988 362 D CA 1.547 55.694 54.000 0.246 0.000 0.864 362 D CB -0.519 40.382 40.800 0.169 0.000 0.928 362 D HN 0.413 nan 8.370 nan 0.000 0.469 363 H N 0.015 119.164 119.070 0.131 0.000 2.521 363 H HA 0.001 4.559 4.556 0.004 0.000 0.286 363 H C 2.239 177.661 175.328 0.157 0.000 1.034 363 H CA 0.318 56.435 56.048 0.115 0.000 1.278 363 H CB -0.805 29.015 29.762 0.095 0.000 1.386 363 H HN 0.206 nan 8.280 nan 0.000 0.567 364 I N 0.864 121.347 120.570 -0.146 0.000 2.248 364 I HA -0.286 3.886 4.170 0.004 0.000 0.248 364 I C 2.353 178.488 176.117 0.029 0.000 1.107 364 I CA 1.181 62.472 61.300 -0.015 0.000 1.373 364 I CB -0.110 37.920 38.000 0.050 0.000 1.055 364 I HN 0.173 nan 8.210 nan 0.000 0.418 365 L N -0.428 120.796 121.223 0.002 0.000 2.209 365 L HA -0.086 4.256 4.340 0.004 0.000 0.207 365 L C 2.364 179.263 176.870 0.050 0.000 1.094 365 L CA 1.478 56.309 54.840 -0.015 0.000 0.790 365 L CB -0.523 41.446 42.059 -0.150 0.000 0.932 365 L HN 0.365 nan 8.230 nan 0.000 0.447 366 T N -3.404 111.189 114.554 0.064 0.000 3.022 366 T HA 0.353 4.705 4.350 0.004 0.000 0.250 366 T C 0.883 175.640 174.700 0.094 0.000 1.060 366 T CA 0.123 62.268 62.100 0.075 0.000 1.013 366 T CB 0.043 68.948 68.868 0.062 0.000 0.982 366 T HN 0.125 nan 8.240 nan 0.000 0.508 367 A N 2.390 125.275 122.820 0.107 0.000 2.531 367 A HA 0.491 4.814 4.320 0.004 0.000 0.236 367 A C 0.248 177.880 177.584 0.080 0.000 1.062 367 A CA -0.231 51.873 52.037 0.111 0.000 0.760 367 A CB -0.219 18.863 19.000 0.137 0.000 0.995 367 A HN 0.446 nan 8.150 nan 0.000 0.501 368 I N 1.968 122.583 120.570 0.075 0.000 2.359 368 I HA 0.601 4.774 4.170 0.004 0.000 0.294 368 I C 1.013 177.128 176.117 -0.002 0.000 0.987 368 I CA 1.231 62.566 61.300 0.058 0.000 1.225 368 I CB -0.027 38.022 38.000 0.083 0.000 1.366 368 I HN 1.198 nan 8.210 nan 0.000 0.466 369 G N 6.413 115.183 108.800 -0.048 0.000 2.445 369 G HA2 -0.201 3.761 3.960 0.004 0.000 0.212 369 G HA3 -0.201 3.761 3.960 0.004 0.000 0.212 369 G C 0.338 175.060 174.900 -0.296 0.000 1.217 369 G CA -0.142 44.846 45.100 -0.186 0.000 1.002 369 G HN 0.397 nan 8.290 nan 0.000 0.574 370 M N -0.072 119.160 119.600 -0.613 0.000 2.476 370 M HA 0.330 4.813 4.480 0.004 0.000 0.262 370 M C 0.222 176.135 176.300 -0.645 0.000 1.111 370 M CA 0.933 55.787 55.300 -0.744 0.000 1.127 370 M CB 0.064 31.934 32.600 -1.216 0.000 1.376 370 M HN 0.242 nan 8.290 nan 0.000 0.465 371 F N -0.768 119.121 119.950 -0.102 0.000 2.541 371 F HA 0.405 4.935 4.527 0.005 0.000 0.331 371 F C 0.296 176.124 175.800 0.047 0.000 1.057 371 F CA -0.982 57.014 58.000 -0.007 0.000 0.975 371 F CB 1.149 40.165 39.000 0.025 0.000 1.246 371 F HN -0.365 nan 8.300 nan 0.000 0.484 372 T N 1.472 116.221 114.554 0.325 0.000 2.812 372 T HA 0.288 4.640 4.350 0.004 0.000 0.282 372 T C -1.093 173.846 174.700 0.398 0.000 0.990 372 T CA -0.329 61.951 62.100 0.300 0.000 0.960 372 T CB 0.714 69.701 68.868 0.198 0.000 0.948 372 T HN 0.299 nan 8.240 nan 0.000 0.438 373 F N 4.365 124.451 119.950 0.227 0.000 2.566 373 F HA 0.205 4.735 4.527 0.004 0.000 0.349 373 F C 1.985 177.952 175.800 0.278 0.000 1.245 373 F CA -0.963 57.157 58.000 0.199 0.000 1.169 373 F CB -0.082 39.012 39.000 0.158 0.000 1.470 373 F HN 0.740 nan 8.300 nan 0.000 0.634 374 T N 0.291 114.980 114.554 0.226 0.000 2.867 374 T HA 0.051 4.404 4.350 0.004 0.000 0.268 374 T C 1.926 176.806 174.700 0.301 0.000 1.057 374 T CA 1.017 63.346 62.100 0.382 0.000 1.136 374 T CB -0.565 68.531 68.868 0.381 0.000 0.874 374 T HN 1.012 nan 8.240 nan 0.000 0.466 375 G N 1.192 110.000 108.800 0.014 0.000 2.179 375 G HA2 -0.227 3.736 3.960 0.004 0.000 0.260 375 G HA3 -0.227 3.736 3.960 0.004 0.000 0.260 375 G C 0.058 175.093 174.900 0.225 0.000 0.977 375 G CA 0.168 45.260 45.100 -0.015 0.000 0.641 375 G HN 0.691 nan 8.290 nan 0.000 0.533 376 L N 1.981 123.404 121.223 0.334 0.000 2.514 376 L HA 0.359 4.701 4.340 0.004 0.000 0.280 376 L C 1.734 178.782 176.870 0.296 0.000 1.223 376 L CA 0.704 55.818 54.840 0.457 0.000 0.864 376 L CB 0.344 42.600 42.059 0.328 0.000 1.118 376 L HN 0.473 nan 8.230 nan 0.000 0.494 377 T N -0.440 114.290 114.554 0.293 0.000 2.847 377 T HA 0.273 4.625 4.350 0.004 0.000 0.279 377 T C -1.860 172.827 174.700 -0.022 0.000 0.984 377 T CA -1.756 60.343 62.100 -0.002 0.000 0.988 377 T CB 1.288 69.995 68.868 -0.268 0.000 1.040 377 T HN 0.350 nan 8.240 nan 0.000 0.528 378 P HA -0.018 nan 4.420 nan 0.000 0.218 378 P C 1.174 178.465 177.300 -0.016 0.000 1.149 378 P CA 0.893 63.986 63.100 -0.010 0.000 0.817 378 P CB 0.045 31.738 31.700 -0.012 0.000 0.785 379 E N -1.397 118.746 120.200 -0.095 0.000 2.051 379 E HA -0.196 4.156 4.350 0.004 0.000 0.192 379 E C 1.944 178.540 176.600 -0.006 0.000 0.991 379 E CA 1.282 57.627 56.400 -0.092 0.000 0.799 379 E CB -0.998 28.572 29.700 -0.216 0.000 0.748 379 E HN 0.502 nan 8.360 nan 0.000 0.449 380 H N -0.734 118.328 119.070 -0.013 0.000 2.319 380 H HA -0.092 4.467 4.556 0.004 0.000 0.299 380 H C 2.033 177.410 175.328 0.080 0.000 1.092 380 H CA 1.161 57.214 56.048 0.009 0.000 1.302 380 H CB 0.066 29.808 29.762 -0.034 0.000 1.373 380 H HN -0.021 nan 8.280 nan 0.000 0.497 381 V N 0.970 120.994 119.914 0.183 0.000 2.307 381 V HA -0.232 3.890 4.120 0.004 0.000 0.245 381 V C 1.748 177.899 176.094 0.097 0.000 1.045 381 V CA 1.894 64.267 62.300 0.120 0.000 1.024 381 V CB -0.270 31.607 31.823 0.090 0.000 0.651 381 V HN 0.479 nan 8.190 nan 0.000 0.449 382 D N -1.131 119.327 120.400 0.097 0.000 2.117 382 D HA -0.195 4.448 4.640 0.004 0.000 0.197 382 D C 1.923 178.281 176.300 0.098 0.000 0.987 382 D CA 1.474 55.520 54.000 0.078 0.000 0.829 382 D CB -0.264 40.578 40.800 0.071 0.000 0.961 382 D HN 0.574 nan 8.370 nan 0.000 0.460 383 Y N 1.330 121.657 120.300 0.046 0.000 2.181 383 Y HA -0.149 4.403 4.550 0.004 0.000 0.288 383 Y C 2.241 178.209 175.900 0.113 0.000 1.146 383 Y CA 1.265 59.410 58.100 0.075 0.000 1.164 383 Y CB -0.328 38.191 38.460 0.097 0.000 0.982 383 Y HN -0.102 nan 8.280 nan 0.000 0.515 384 L N 0.372 121.717 121.223 0.203 0.000 2.083 384 L HA -0.246 4.096 4.340 0.004 0.000 0.209 384 L C 2.601 179.465 176.870 -0.010 0.000 1.083 384 L CA 1.960 56.873 54.840 0.122 0.000 0.752 384 L CB -0.574 41.521 42.059 0.059 0.000 0.899 384 L HN 0.189 nan 8.230 nan 0.000 0.433 385 K N -0.020 120.309 120.400 -0.117 0.000 2.002 385 K HA -0.191 4.132 4.320 0.004 0.000 0.209 385 K C 2.050 178.526 176.600 -0.207 0.000 1.048 385 K CA 1.455 57.553 56.287 -0.315 0.000 0.930 385 K CB 0.064 32.402 32.500 -0.270 0.000 0.714 385 K HN 0.172 nan 8.250 nan 0.000 0.438 386 E N 0.207 120.320 120.200 -0.146 0.000 2.047 386 E HA -0.162 4.191 4.350 0.004 0.000 0.191 386 E C 2.306 178.774 176.600 -0.220 0.000 0.987 386 E CA 1.953 58.266 56.400 -0.144 0.000 0.799 386 E CB -0.274 29.351 29.700 -0.126 0.000 0.752 386 E HN 0.470 nan 8.360 nan 0.000 0.449 387 K N -0.045 120.138 120.400 -0.361 0.000 2.211 387 K HA -0.006 4.316 4.320 0.004 0.000 0.201 387 K C 1.489 177.760 176.600 -0.549 0.000 1.052 387 K CA 0.760 56.727 56.287 -0.533 0.000 0.973 387 K CB -0.598 31.357 32.500 -0.909 0.000 0.766 387 K HN 0.198 nan 8.250 nan 0.000 0.466 388 W N -0.163 121.013 121.300 -0.206 0.000 2.870 388 W HA 0.336 4.998 4.660 0.004 0.000 0.358 388 W C 0.442 176.994 176.519 0.055 0.000 1.043 388 W CA 0.061 57.367 57.345 -0.066 0.000 1.692 388 W CB 0.350 29.714 29.460 -0.159 0.000 1.100 388 W HN 0.057 nan 8.180 nan 0.000 0.557 389 S N 1.316 117.073 115.700 0.096 0.000 3.614 389 S HA -0.226 4.247 4.470 0.004 0.000 0.360 389 S C -0.063 174.587 174.600 0.083 0.000 1.023 389 S CA 0.579 58.802 58.200 0.039 0.000 1.114 389 S CB -1.975 61.330 63.200 0.176 0.000 0.907 389 S HN 0.215 nan 8.310 nan 0.000 0.470 390 I N 1.349 121.902 120.570 -0.028 0.000 2.339 390 I HA 0.366 4.538 4.170 0.004 0.000 0.290 390 I C -0.315 175.693 176.117 -0.181 0.000 0.994 390 I CA -0.556 60.770 61.300 0.044 0.000 1.191 390 I CB 1.002 39.056 38.000 0.090 0.000 1.343 390 I HN 0.130 nan 8.210 nan 0.000 0.458 391 Y N 7.033 127.423 120.300 0.149 0.000 2.369 391 Y HA 0.551 5.104 4.550 0.004 0.000 0.337 391 Y C -0.266 175.684 175.900 0.083 0.000 0.961 391 Y CA -0.478 57.693 58.100 0.118 0.000 1.186 391 Y CB 0.956 39.497 38.460 0.135 0.000 1.139 391 Y HN 0.366 nan 8.280 nan 0.000 0.494 392 L N 2.490 123.811 121.223 0.162 0.000 2.319 392 L HA 0.610 4.953 4.340 0.004 0.000 0.267 392 L C -0.518 176.430 176.870 0.129 0.000 1.011 392 L CA -1.302 53.618 54.840 0.134 0.000 0.818 392 L CB 1.717 43.835 42.059 0.099 0.000 1.316 392 L HN 0.197 nan 8.230 nan 0.000 0.432 393 V N 1.559 121.539 119.914 0.110 0.000 2.521 393 V HA -0.022 4.101 4.120 0.004 0.000 0.286 393 V C 1.257 177.394 176.094 0.070 0.000 1.034 393 V CA 0.050 62.401 62.300 0.085 0.000 1.045 393 V CB 0.905 32.764 31.823 0.060 0.000 0.974 393 V HN 0.738 nan 8.190 nan 0.000 0.480 394 K N 4.870 125.310 120.400 0.066 0.000 2.032 394 K HA -0.047 4.275 4.320 0.004 0.000 0.209 394 K C 1.127 177.747 176.600 0.034 0.000 1.048 394 K CA 1.322 57.641 56.287 0.052 0.000 0.927 394 K CB -0.165 32.365 32.500 0.051 0.000 0.712 394 K HN 0.860 nan 8.250 nan 0.000 0.441 395 A N 0.539 123.387 122.820 0.047 0.000 2.526 395 A HA 0.321 4.643 4.320 0.004 0.000 0.267 395 A C 1.017 178.604 177.584 0.005 0.000 1.095 395 A CA 0.605 52.679 52.037 0.061 0.000 0.775 395 A CB -1.177 17.893 19.000 0.116 0.000 1.036 395 A HN 0.715 nan 8.150 nan 0.000 0.510 396 G N 1.928 110.632 108.800 -0.160 0.000 2.189 396 G HA2 0.077 4.039 3.960 0.004 0.000 0.267 396 G HA3 0.077 4.039 3.960 0.004 0.000 0.267 396 G C 1.631 176.250 174.900 -0.469 0.000 0.975 396 G CA 0.918 45.625 45.100 -0.654 0.000 0.644 396 G HN 2.737 nan 8.290 nan 0.000 0.537 397 G N -0.443 108.273 108.800 -0.139 0.000 2.323 397 G HA2 -0.309 3.654 3.960 0.004 0.000 0.292 397 G HA3 -0.309 3.654 3.960 0.004 0.000 0.292 397 G C 0.320 175.236 174.900 0.026 0.000 1.040 397 G CA 1.265 46.360 45.100 -0.008 0.000 0.942 397 G HN 1.260 nan 8.290 nan 0.000 0.506 398 R N -0.354 120.175 120.500 0.048 0.000 2.502 398 R HA 0.348 4.691 4.340 0.004 0.000 0.292 398 R C 0.610 177.010 176.300 0.168 0.000 0.998 398 R CA 0.162 56.357 56.100 0.160 0.000 1.056 398 R CB 0.134 30.501 30.300 0.112 0.000 0.939 398 R HN 0.450 nan 8.270 nan 0.000 0.411 399 M N 3.833 123.578 119.600 0.242 0.000 2.243 399 M HA 0.149 4.631 4.480 0.004 0.000 0.324 399 M C -0.900 175.613 176.300 0.355 0.000 1.031 399 M CA -0.295 55.146 55.300 0.235 0.000 0.949 399 M CB 1.994 34.686 32.600 0.154 0.000 1.615 399 M HN 0.533 nan 8.290 nan 0.000 0.430 400 S N 5.090 120.988 115.700 0.330 0.000 2.422 400 S HA 0.206 4.679 4.470 0.004 0.000 0.283 400 S C 1.170 175.789 174.600 0.033 0.000 1.163 400 S CA -0.694 57.631 58.200 0.209 0.000 1.054 400 S CB 0.439 63.750 63.200 0.184 0.000 0.967 400 S HN 0.864 nan 8.310 nan 0.000 0.499 401 M N 3.518 123.097 119.600 -0.036 0.000 2.374 401 M HA -0.035 4.447 4.480 0.004 0.000 0.264 401 M C 2.113 178.371 176.300 -0.070 0.000 1.067 401 M CA 0.759 56.032 55.300 -0.045 0.000 1.103 401 M CB -2.012 30.550 32.600 -0.063 0.000 1.402 401 M HN 0.721 nan 8.290 nan 0.000 0.444 402 C N 0.306 119.544 119.300 -0.103 0.000 2.410 402 C HA -0.076 4.386 4.460 0.004 0.000 0.281 402 C C 2.664 177.550 174.990 -0.174 0.000 1.318 402 C CA 1.045 59.979 59.018 -0.140 0.000 1.776 402 C CB -1.948 25.715 27.740 -0.129 0.000 1.942 402 C HN 0.706 nan 8.230 nan 0.000 0.508 403 G N -0.366 108.365 108.800 -0.115 0.000 2.744 403 G HA2 0.202 4.164 3.960 0.004 0.000 0.211 403 G HA3 0.202 4.164 3.960 0.004 0.000 0.211 403 G C 0.494 175.351 174.900 -0.072 0.000 1.143 403 G CA 0.036 45.071 45.100 -0.109 0.000 0.788 403 G HN 0.474 nan 8.290 nan 0.000 0.534 404 L N 1.288 122.474 121.223 -0.061 0.000 2.375 404 L HA 0.548 4.890 4.340 0.004 0.000 0.271 404 L C 0.686 177.525 176.870 -0.051 0.000 1.107 404 L CA -0.498 54.320 54.840 -0.037 0.000 0.806 404 L CB 1.711 43.752 42.059 -0.029 0.000 1.146 404 L HN 0.120 nan 8.230 nan 0.000 0.447 405 T N -3.283 111.253 114.554 -0.030 0.000 2.865 405 T HA 0.275 4.628 4.350 0.004 0.000 0.294 405 T C 0.557 175.248 174.700 -0.016 0.000 1.119 405 T CA -0.875 61.206 62.100 -0.032 0.000 1.007 405 T CB 1.566 70.415 68.868 -0.033 0.000 1.225 405 T HN 0.578 nan 8.240 nan 0.000 0.515 406 E N 0.624 120.815 120.200 -0.016 0.000 2.160 406 E HA -0.116 4.236 4.350 0.004 0.000 0.195 406 E C 1.994 178.594 176.600 -0.001 0.000 0.991 406 E CA 1.477 57.873 56.400 -0.007 0.000 0.810 406 E CB -0.187 29.508 29.700 -0.007 0.000 0.742 406 E HN 0.591 nan 8.360 nan 0.000 0.466 407 S N 1.295 116.993 115.700 -0.002 0.000 2.414 407 S HA -0.095 4.377 4.470 0.004 0.000 0.227 407 S C 1.569 176.177 174.600 0.013 0.000 1.022 407 S CA 1.220 59.421 58.200 0.001 0.000 0.958 407 S CB -0.082 63.113 63.200 -0.008 0.000 0.797 407 S HN 0.362 nan 8.310 nan 0.000 0.493 408 N N -0.009 118.703 118.700 0.020 0.000 2.220 408 N HA 0.118 4.861 4.740 0.004 0.000 0.195 408 N C 1.184 176.750 175.510 0.092 0.000 1.123 408 N CA 0.056 53.142 53.050 0.060 0.000 0.874 408 N CB -1.037 37.479 38.487 0.047 0.000 0.995 408 N HN 0.191 nan 8.380 nan 0.000 0.498 409 C N 0.431 119.754 119.300 0.037 0.000 2.429 409 C HA -0.059 4.403 4.460 0.004 0.000 0.277 409 C C 2.235 177.218 174.990 -0.010 0.000 1.262 409 C CA 1.305 60.325 59.018 0.004 0.000 1.733 409 C CB -1.145 26.584 27.740 -0.017 0.000 2.010 409 C HN 0.538 nan 8.230 nan 0.000 0.483 410 D N -1.394 119.012 120.400 0.010 0.000 2.178 410 D HA -0.155 4.488 4.640 0.004 0.000 0.202 410 D C 1.844 178.142 176.300 -0.005 0.000 0.974 410 D CA 0.897 54.887 54.000 -0.017 0.000 0.841 410 D CB -0.235 40.565 40.800 -0.001 0.000 0.953 410 D HN 0.626 nan 8.370 nan 0.000 0.478 411 Y N 0.298 120.565 120.300 -0.055 0.000 2.145 411 Y HA -0.197 4.355 4.550 0.004 0.000 0.286 411 Y C 2.062 177.877 175.900 -0.142 0.000 1.145 411 Y CA 1.363 59.440 58.100 -0.040 0.000 1.148 411 Y CB -0.411 38.073 38.460 0.040 0.000 0.981 411 Y HN -0.114 nan 8.280 nan 0.000 0.507 412 V N 0.434 120.316 119.914 -0.053 0.000 2.343 412 V HA -0.330 3.792 4.120 0.004 0.000 0.247 412 V C 2.646 178.531 176.094 -0.348 0.000 1.051 412 V CA 1.786 63.968 62.300 -0.197 0.000 1.036 412 V CB -1.591 30.191 31.823 -0.068 0.000 0.654 412 V HN 0.575 nan 8.190 nan 0.000 0.451 413 A N -0.350 122.296 122.820 -0.290 0.000 1.873 413 A HA -0.263 4.059 4.320 0.004 0.000 0.215 413 A C 2.288 179.651 177.584 -0.369 0.000 1.186 413 A CA 1.872 53.709 52.037 -0.334 0.000 0.616 413 A CB -0.565 18.277 19.000 -0.264 0.000 0.823 413 A HN 0.606 nan 8.150 nan 0.000 0.442 414 E N -0.084 119.884 120.200 -0.386 0.000 2.097 414 E HA -0.206 4.147 4.350 0.004 0.000 0.196 414 E C 2.080 178.220 176.600 -0.768 0.000 1.000 414 E CA 1.280 57.415 56.400 -0.442 0.000 0.804 414 E CB -0.258 29.224 29.700 -0.363 0.000 0.740 414 E HN 0.553 nan 8.360 nan 0.000 0.454 415 A N 0.805 122.893 122.820 -1.220 0.000 1.898 415 A HA -0.126 4.196 4.320 0.004 0.000 0.216 415 A C 2.161 179.232 177.584 -0.855 0.000 1.181 415 A CA 1.210 52.185 52.037 -1.769 0.000 0.620 415 A CB -0.518 17.459 19.000 -1.704 0.000 0.819 415 A HN 0.329 nan 8.150 nan 0.000 0.442 416 I N -1.345 118.885 120.570 -0.565 0.000 2.286 416 I HA -0.260 3.912 4.170 0.004 0.000 0.248 416 I C 2.467 178.415 176.117 -0.281 0.000 1.115 416 I CA 1.783 62.853 61.300 -0.383 0.000 1.392 416 I CB -0.429 37.314 38.000 -0.429 0.000 1.065 416 I HN 0.558 nan 8.210 nan 0.000 0.418 417 H N 0.672 119.540 119.070 -0.337 0.000 2.353 417 H HA -0.233 4.325 4.556 0.004 0.000 0.300 417 H C 1.916 177.146 175.328 -0.163 0.000 1.090 417 H CA 2.223 58.149 56.048 -0.205 0.000 1.327 417 H CB 0.000 29.650 29.762 -0.186 0.000 1.383 417 H HN 0.271 nan 8.280 nan 0.000 0.508 418 D N -0.208 120.139 120.400 -0.089 0.000 2.084 418 D HA -0.122 4.521 4.640 0.004 0.000 0.194 418 D C 2.289 178.529 176.300 -0.100 0.000 0.990 418 D CA 1.544 55.550 54.000 0.009 0.000 0.826 418 D CB -0.538 40.393 40.800 0.217 0.000 0.971 418 D HN 0.475 nan 8.370 nan 0.000 0.453 419 A N -0.143 122.587 122.820 -0.151 0.000 1.908 419 A HA -0.132 4.191 4.320 0.004 0.000 0.218 419 A C 2.506 179.874 177.584 -0.360 0.000 1.181 419 A CA 1.801 53.661 52.037 -0.295 0.000 0.627 419 A CB -0.762 18.166 19.000 -0.120 0.000 0.818 419 A HN 0.245 nan 8.150 nan 0.000 0.445 420 V N -0.564 119.107 119.914 -0.405 0.000 2.649 420 V HA -0.125 3.997 4.120 0.004 0.000 0.248 420 V C 2.624 178.559 176.094 -0.265 0.000 1.054 420 V CA 2.105 64.153 62.300 -0.421 0.000 1.073 420 V CB -0.797 30.852 31.823 -0.290 0.000 0.699 420 V HN 0.625 nan 8.190 nan 0.000 0.463 421 T N -0.326 114.058 114.554 -0.283 0.000 2.732 421 T HA -0.144 4.208 4.350 0.004 0.000 0.261 421 T C 1.950 176.557 174.700 -0.155 0.000 1.040 421 T CA 1.076 63.045 62.100 -0.218 0.000 1.145 421 T CB -0.165 68.565 68.868 -0.230 0.000 0.866 421 T HN 0.364 nan 8.240 nan 0.000 0.427 422 K N 0.693 120.987 120.400 -0.177 0.000 2.097 422 K HA 0.029 4.352 4.320 0.004 0.000 0.206 422 K C 0.568 177.066 176.600 -0.170 0.000 1.049 422 K CA 0.891 57.073 56.287 -0.175 0.000 0.933 422 K CB -0.164 32.175 32.500 -0.269 0.000 0.717 422 K HN 0.331 nan 8.250 nan 0.000 0.442 423 L N 2.027 123.143 121.223 -0.178 0.000 2.495 423 L HA 0.278 4.621 4.340 0.004 0.000 0.248 423 L C -2.553 174.259 176.870 -0.098 0.000 1.229 423 L CA -1.981 52.779 54.840 -0.134 0.000 0.942 423 L CB 1.289 43.264 42.059 -0.141 0.000 1.242 423 L HN -0.171 nan 8.230 nan 0.000 0.484 424 P HA 0.005 nan 4.420 nan 0.000 0.268 424 P C -0.394 176.843 177.300 -0.106 0.000 1.208 424 P CA 0.053 63.095 63.100 -0.097 0.000 0.777 424 P CB 0.380 32.061 31.700 -0.032 0.000 0.875 425 F N -0.055 119.925 119.950 0.049 0.000 2.529 425 F HA 0.313 4.843 4.527 0.004 0.000 0.365 425 F C 1.684 177.477 175.800 -0.013 0.000 1.102 425 F CA 0.395 58.412 58.000 0.028 0.000 1.271 425 F CB -0.335 38.669 39.000 0.006 0.000 1.120 425 F HN 0.204 nan 8.300 nan 0.000 0.579 426 K N 0.000 120.491 120.400 0.151 0.000 2.780 426 K HA 0.000 4.322 4.320 0.004 0.000 0.191 426 K CA 0.000 56.329 56.287 0.070 0.000 0.838 426 K CB 0.000 32.519 32.500 0.031 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543