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 3e82_1_A DATA FIRST_RESID 15 DATA SEQUENCE TINIALIGYG FVGKTFHAPL IRSVPGLNLA FVASRDEEKV KRDLPDVTVI DATA SEQUENCE ASPEAAVQHP DVDLVVIASP NATHAPLARL ALNAGKHVVV DKPFTLDXQE DATA SEQUENCE ARELIALAEE KQRLLSVFHN RRWDSDYLGI RQVIEQGTLG AVKHFESHFD DATA SEQUENCE RFRPEVXXXX XXXXXXXSGL WFDLGPHLID QALQLFGLPQ SVQGNIATLR DATA SEQUENCE DGAEINDWAH VVLNYPAHKV ILHCSXLVAG GSSRFTVHGD KGSVIKARAD DATA SEQUENCE QQESQLLAGV VPGSADWGQD DDPLVIYDAS LQAHAQATPQ GDQRQYYXLI DATA SEQUENCE RDALKGQIAN PVPPVEALAV XAVLEAAVRS AESGXVQTLD LSDDERNTLR DATA SEQUENCE EGHH 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.700 174.700 -0.001 0.000 1.109 15 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 15 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 16 I N 2.781 123.348 120.570 -0.005 0.000 2.307 16 I HA 0.318 4.488 4.170 0.000 0.000 0.289 16 I C -0.145 175.979 176.117 0.011 0.000 1.021 16 I CA -0.799 60.508 61.300 0.012 0.000 1.224 16 I CB 0.834 38.837 38.000 0.005 0.000 1.376 16 I HN 0.424 nan 8.210 nan 0.000 0.470 17 N N 7.530 126.251 118.700 0.034 0.000 2.430 17 N HA 0.444 5.184 4.740 0.000 0.000 0.265 17 N C -0.546 175.002 175.510 0.064 0.000 1.100 17 N CA -0.010 53.062 53.050 0.036 0.000 0.961 17 N CB 1.225 39.758 38.487 0.076 0.000 1.075 17 N HN 0.444 nan 8.380 nan 0.000 0.478 18 I N 0.913 121.503 120.570 0.034 0.000 2.493 18 I HA 0.497 4.667 4.170 0.000 0.000 0.298 18 I C 0.056 176.225 176.117 0.086 0.000 0.998 18 I CA -1.098 60.230 61.300 0.047 0.000 1.137 18 I CB 1.741 39.737 38.000 -0.008 0.000 1.310 18 I HN 0.361 nan 8.210 nan 0.000 0.445 19 A N 6.372 129.250 122.820 0.097 0.000 2.285 19 A HA 0.600 4.921 4.320 0.000 0.000 0.310 19 A C -0.980 176.631 177.584 0.045 0.000 1.266 19 A CA -0.461 51.645 52.037 0.115 0.000 0.832 19 A CB 0.871 19.919 19.000 0.080 0.000 1.163 19 A HN 0.571 nan 8.150 nan 0.000 0.499 20 L N 4.804 126.048 121.223 0.034 0.000 2.265 20 L HA 0.449 4.789 4.340 0.000 0.000 0.288 20 L C -0.658 176.227 176.870 0.025 0.000 1.058 20 L CA -0.290 54.553 54.840 0.006 0.000 0.809 20 L CB 0.448 42.522 42.059 0.025 0.000 1.179 20 L HN 0.531 nan 8.230 nan 0.000 0.429 21 I N 6.241 126.810 120.570 -0.003 0.000 2.281 21 I HA 0.563 4.733 4.170 0.000 0.000 0.293 21 I C 0.775 176.916 176.117 0.041 0.000 1.085 21 I CA -0.222 61.090 61.300 0.019 0.000 1.257 21 I CB -0.369 37.633 38.000 0.003 0.000 1.430 21 I HN 0.785 nan 8.210 nan 0.000 0.489 22 G N 5.751 114.604 108.800 0.088 0.000 3.233 22 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 22 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 22 G C -1.201 173.818 174.900 0.199 0.000 1.153 22 G CA -0.799 44.375 45.100 0.123 0.000 0.853 22 G HN 0.523 nan 8.290 nan 0.000 0.582 23 Y N 2.845 123.172 120.300 0.046 0.000 2.617 23 Y HA 0.535 5.085 4.550 0.000 0.000 0.328 23 Y C 1.182 177.122 175.900 0.067 0.000 0.946 23 Y CA 0.131 58.258 58.100 0.045 0.000 1.241 23 Y CB 0.145 38.623 38.460 0.030 0.000 1.226 23 Y HN 0.909 nan 8.280 nan 0.000 0.582 24 G N -0.306 108.511 108.800 0.027 0.000 2.509 24 G HA2 0.003 3.963 3.960 0.000 0.000 0.269 24 G HA3 0.003 3.963 3.960 0.000 0.000 0.269 24 G C 0.674 175.577 174.900 0.005 0.000 1.416 24 G CA -0.273 44.854 45.100 0.046 0.000 1.052 24 G HN 0.368 nan 8.290 nan 0.000 0.542 25 F N -0.178 119.760 119.950 -0.019 0.000 2.043 25 F HA -0.214 4.314 4.527 0.000 0.000 0.297 25 F C 2.710 178.550 175.800 0.066 0.000 1.118 25 F CA 2.363 60.368 58.000 0.008 0.000 1.202 25 F CB -0.503 38.529 39.000 0.053 0.000 0.965 25 F HN 0.001 nan 8.300 nan 0.000 0.482 26 V N 0.490 120.418 119.914 0.024 0.000 2.343 26 V HA -0.225 3.895 4.120 0.000 0.000 0.247 26 V C 2.775 178.888 176.094 0.031 0.000 1.051 26 V CA 1.903 64.198 62.300 -0.008 0.000 1.036 26 V CB -1.774 30.103 31.823 0.091 0.000 0.654 26 V HN 0.582 nan 8.190 nan 0.000 0.451 27 G N -0.275 108.548 108.800 0.039 0.000 2.446 27 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 27 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 27 G C 1.679 176.507 174.900 -0.120 0.000 1.168 27 G CA 1.108 46.241 45.100 0.056 0.000 0.771 27 G HN 0.432 nan 8.290 nan 0.000 0.551 28 K N 0.078 120.187 120.400 -0.485 0.000 2.062 28 K HA -0.035 4.285 4.320 0.000 0.000 0.205 28 K C 2.417 178.804 176.600 -0.355 0.000 1.051 28 K CA 1.645 57.514 56.287 -0.697 0.000 0.941 28 K CB -0.441 31.421 32.500 -1.063 0.000 0.719 28 K HN 0.301 nan 8.250 nan 0.000 0.440 29 T N 0.179 114.492 114.554 -0.402 0.000 2.978 29 T HA 0.048 4.398 4.350 0.000 0.000 0.262 29 T C 1.464 175.880 174.700 -0.474 0.000 1.063 29 T CA 0.959 62.776 62.100 -0.470 0.000 1.140 29 T CB -0.100 68.283 68.868 -0.808 0.000 0.886 29 T HN 0.113 nan 8.240 nan 0.000 0.470 30 F N 0.134 119.883 119.950 -0.335 0.000 2.485 30 F HA 0.240 4.767 4.527 0.000 0.000 0.274 30 F C 2.678 178.311 175.800 -0.278 0.000 0.963 30 F CA 0.241 58.071 58.000 -0.283 0.000 1.169 30 F CB -0.312 38.449 39.000 -0.399 0.000 1.145 30 F HN 0.037 nan 8.300 nan 0.000 0.682 31 H N 0.372 119.481 119.070 0.066 0.000 2.290 31 H HA -0.114 4.442 4.556 0.000 0.000 0.298 31 H C 2.254 177.519 175.328 -0.105 0.000 1.087 31 H CA 1.642 57.657 56.048 -0.055 0.000 1.291 31 H CB -0.892 28.799 29.762 -0.118 0.000 1.369 31 H HN 0.305 nan 8.280 nan 0.000 0.492 32 A N 1.515 124.371 122.820 0.061 0.000 1.865 32 A HA -0.109 4.211 4.320 0.000 0.000 0.217 32 A C 0.002 177.549 177.584 -0.062 0.000 1.191 32 A CA 1.649 53.701 52.037 0.024 0.000 0.623 32 A CB -1.432 17.666 19.000 0.163 0.000 0.826 32 A HN 0.331 nan 8.150 nan 0.000 0.444 33 P HA -0.122 nan 4.420 nan 0.000 0.215 33 P C 1.486 178.680 177.300 -0.176 0.000 1.153 33 P CA 0.891 63.904 63.100 -0.145 0.000 0.853 33 P CB -0.128 31.462 31.700 -0.183 0.000 0.788 34 L N -1.467 119.680 121.223 -0.126 0.000 2.005 34 L HA -0.158 4.182 4.340 0.000 0.000 0.207 34 L C 2.469 179.243 176.870 -0.161 0.000 1.072 34 L CA 1.437 56.233 54.840 -0.074 0.000 0.744 34 L CB -0.905 41.266 42.059 0.188 0.000 0.895 34 L HN -0.085 nan 8.230 nan 0.000 0.433 35 I N -0.623 119.760 120.570 -0.311 0.000 2.127 35 I HA -0.297 3.873 4.170 0.000 0.000 0.241 35 I C 2.787 178.770 176.117 -0.223 0.000 1.075 35 I CA 1.178 62.232 61.300 -0.409 0.000 1.334 35 I CB -0.408 37.327 38.000 -0.442 0.000 1.040 35 I HN 0.238 nan 8.210 nan 0.000 0.405 36 R N 0.684 121.078 120.500 -0.176 0.000 2.159 36 R HA -0.144 4.196 4.340 0.000 0.000 0.237 36 R C 2.296 178.515 176.300 -0.136 0.000 1.131 36 R CA 1.746 57.762 56.100 -0.140 0.000 0.982 36 R CB -0.718 29.509 30.300 -0.121 0.000 0.868 36 R HN 0.517 nan 8.270 nan 0.000 0.453 37 S N -0.680 114.927 115.700 -0.155 0.000 2.593 37 S HA 0.070 4.540 4.470 0.000 0.000 0.217 37 S C 0.682 175.214 174.600 -0.113 0.000 0.966 37 S CA -0.358 57.750 58.200 -0.154 0.000 0.914 37 S CB 0.367 63.431 63.200 -0.228 0.000 0.776 37 S HN -0.100 nan 8.310 nan 0.000 0.523 38 V N 4.941 124.796 119.914 -0.098 0.000 2.328 38 V HA 0.435 4.555 4.120 0.000 0.000 0.278 38 V C -2.209 173.849 176.094 -0.061 0.000 1.021 38 V CA -2.158 60.105 62.300 -0.062 0.000 0.838 38 V CB 1.135 32.942 31.823 -0.028 0.000 0.999 38 V HN 0.321 nan 8.190 nan 0.000 0.447 39 P HA 0.243 nan 4.420 nan 0.000 0.271 39 P C 0.850 178.127 177.300 -0.039 0.000 1.218 39 P CA 0.934 64.006 63.100 -0.046 0.000 0.780 39 P CB 1.284 32.960 31.700 -0.039 0.000 0.901 40 G N 1.345 110.122 108.800 -0.039 0.000 2.213 40 G HA2 -0.173 3.787 3.960 0.000 0.000 0.236 40 G HA3 -0.173 3.787 3.960 0.000 0.000 0.236 40 G C -0.220 174.660 174.900 -0.034 0.000 0.991 40 G CA -0.245 44.835 45.100 -0.032 0.000 0.629 40 G HN 0.486 nan 8.290 nan 0.000 0.517 41 L N 0.438 121.634 121.223 -0.046 0.000 2.346 41 L HA 0.660 5.000 4.340 0.000 0.000 0.274 41 L C -0.398 176.429 176.870 -0.072 0.000 1.007 41 L CA -1.107 53.701 54.840 -0.054 0.000 0.818 41 L CB 2.039 44.055 42.059 -0.072 0.000 1.284 41 L HN 0.144 nan 8.230 nan 0.000 0.424 42 N N 2.801 121.459 118.700 -0.070 0.000 2.531 42 N HA 0.256 4.996 4.740 0.000 0.000 0.268 42 N C -1.227 174.218 175.510 -0.108 0.000 1.023 42 N CA -0.540 52.455 53.050 -0.091 0.000 0.896 42 N CB 1.230 39.666 38.487 -0.085 0.000 1.233 42 N HN 0.402 nan 8.380 nan 0.000 0.512 43 L N 3.827 124.974 121.223 -0.127 0.000 2.454 43 L HA 0.484 4.825 4.340 0.000 0.000 0.284 43 L C 0.781 177.537 176.870 -0.191 0.000 1.139 43 L CA 0.301 55.063 54.840 -0.131 0.000 0.911 43 L CB -0.196 41.789 42.059 -0.124 0.000 1.262 43 L HN 0.727 nan 8.230 nan 0.000 0.453 44 A N 4.584 127.250 122.820 -0.256 0.000 2.085 44 A HA 0.351 4.671 4.320 0.000 0.000 0.208 44 A C 0.204 177.317 177.584 -0.785 0.000 1.191 44 A CA 0.306 52.013 52.037 -0.549 0.000 0.799 44 A CB 0.024 18.600 19.000 -0.707 0.000 0.877 44 A HN 0.515 nan 8.150 nan 0.000 0.473 45 F N -1.283 118.587 119.950 -0.133 0.000 2.563 45 F HA 0.630 5.157 4.527 0.000 0.000 0.316 45 F C -0.504 175.232 175.800 -0.107 0.000 1.076 45 F CA -1.074 56.844 58.000 -0.138 0.000 0.921 45 F CB 2.348 41.242 39.000 -0.178 0.000 1.209 45 F HN -0.221 nan 8.300 nan 0.000 0.462 46 V N 2.085 122.056 119.914 0.094 0.000 2.569 46 V HA 0.696 4.816 4.120 0.000 0.000 0.301 46 V C -0.564 175.552 176.094 0.036 0.000 1.044 46 V CA -1.066 61.247 62.300 0.021 0.000 0.874 46 V CB 1.663 33.421 31.823 -0.108 0.000 1.002 46 V HN 0.918 nan 8.190 nan 0.000 0.424 47 A N 3.618 126.467 122.820 0.048 0.000 2.302 47 A HA 0.822 5.142 4.320 0.000 0.000 0.295 47 A C 0.115 177.733 177.584 0.057 0.000 1.235 47 A CA -0.022 52.041 52.037 0.044 0.000 0.876 47 A CB 0.708 19.731 19.000 0.038 0.000 1.133 47 A HN 1.043 nan 8.150 nan 0.000 0.533 48 S N 1.695 117.423 115.700 0.048 0.000 2.542 48 S HA 0.397 4.867 4.470 0.000 0.000 0.276 48 S C 0.329 174.958 174.600 0.047 0.000 1.148 48 S CA -0.719 57.519 58.200 0.064 0.000 0.886 48 S CB 0.929 64.178 63.200 0.080 0.000 1.109 48 S HN 0.613 nan 8.310 nan 0.000 0.458 49 R N 1.493 122.025 120.500 0.053 0.000 2.307 49 R HA 0.156 4.496 4.340 0.000 0.000 0.199 49 R C -0.253 176.071 176.300 0.040 0.000 1.000 49 R CA 0.343 56.468 56.100 0.042 0.000 1.023 49 R CB -0.460 29.865 30.300 0.042 0.000 0.908 49 R HN 0.601 nan 8.270 nan 0.000 0.473 50 D N 0.711 121.141 120.400 0.050 0.000 2.458 50 D HA 0.040 4.680 4.640 0.000 0.000 0.258 50 D C 0.710 177.027 176.300 0.028 0.000 1.134 50 D CA -0.124 53.905 54.000 0.047 0.000 0.915 50 D CB 0.829 41.673 40.800 0.072 0.000 1.028 50 D HN 0.046 nan 8.370 nan 0.000 0.508 51 E N 2.183 122.389 120.200 0.009 0.000 2.085 51 E HA -0.228 4.123 4.350 0.000 0.000 0.194 51 E C 1.398 177.984 176.600 -0.024 0.000 0.994 51 E CA 1.066 57.456 56.400 -0.017 0.000 0.801 51 E CB 0.280 29.973 29.700 -0.011 0.000 0.743 51 E HN 0.580 nan 8.360 nan 0.000 0.453 52 E N 0.717 120.916 120.200 -0.002 0.000 2.085 52 E HA -0.292 4.058 4.350 0.000 0.000 0.194 52 E C 2.099 178.706 176.600 0.013 0.000 0.994 52 E CA 1.526 57.928 56.400 0.003 0.000 0.801 52 E CB -0.068 29.641 29.700 0.014 0.000 0.743 52 E HN 0.108 nan 8.360 nan 0.000 0.453 53 K N 0.054 120.480 120.400 0.043 0.000 2.057 53 K HA -0.142 4.178 4.320 0.000 0.000 0.207 53 K C 2.033 178.681 176.600 0.079 0.000 1.049 53 K CA 1.512 57.860 56.287 0.102 0.000 0.931 53 K CB 0.048 32.649 32.500 0.169 0.000 0.714 53 K HN 0.058 nan 8.250 nan 0.000 0.440 54 V N 1.910 121.768 119.914 -0.094 0.000 2.270 54 V HA -0.216 3.904 4.120 0.000 0.000 0.245 54 V C 2.211 178.147 176.094 -0.264 0.000 1.043 54 V CA 1.680 63.705 62.300 -0.458 0.000 1.014 54 V CB -0.410 31.118 31.823 -0.490 0.000 0.645 54 V HN 0.287 nan 8.190 nan 0.000 0.447 55 K N 0.910 121.222 120.400 -0.146 0.000 2.209 55 K HA -0.177 4.144 4.320 0.000 0.000 0.204 55 K C 2.160 178.725 176.600 -0.058 0.000 1.048 55 K CA 1.508 57.736 56.287 -0.098 0.000 0.940 55 K CB -0.470 31.990 32.500 -0.067 0.000 0.729 55 K HN 0.669 nan 8.250 nan 0.000 0.451 56 R N 0.591 121.075 120.500 -0.026 0.000 2.148 56 R HA -0.062 4.278 4.340 0.000 0.000 0.227 56 R C 0.895 177.196 176.300 0.002 0.000 1.103 56 R CA 1.487 57.586 56.100 -0.003 0.000 0.983 56 R CB -0.080 30.233 30.300 0.021 0.000 0.874 56 R HN 0.013 nan 8.270 nan 0.000 0.451 57 D N 0.771 121.175 120.400 0.006 0.000 2.338 57 D HA 0.131 4.771 4.640 0.000 0.000 0.224 57 D C 0.487 176.771 176.300 -0.027 0.000 0.967 57 D CA 0.729 54.743 54.000 0.023 0.000 0.896 57 D CB 0.400 41.276 40.800 0.128 0.000 1.028 57 D HN 0.161 nan 8.370 nan 0.000 0.493 58 L N 2.639 123.811 121.223 -0.084 0.000 2.502 58 L HA 0.264 4.604 4.340 0.000 0.000 0.247 58 L C -1.768 175.034 176.870 -0.115 0.000 1.180 58 L CA -1.208 53.565 54.840 -0.112 0.000 0.956 58 L CB 2.196 44.156 42.059 -0.166 0.000 1.282 58 L HN -0.167 nan 8.230 nan 0.000 0.470 59 P HA -0.177 nan 4.420 nan 0.000 0.222 59 P C 0.484 177.733 177.300 -0.085 0.000 1.147 59 P CA 1.240 64.295 63.100 -0.075 0.000 0.790 59 P CB 0.258 31.924 31.700 -0.056 0.000 0.780 60 D N -0.000 120.341 120.400 -0.099 0.000 2.340 60 D HA 0.025 4.665 4.640 0.000 0.000 0.217 60 D C 0.805 177.014 176.300 -0.151 0.000 1.081 60 D CA -0.119 53.815 54.000 -0.111 0.000 0.842 60 D CB -0.237 40.499 40.800 -0.105 0.000 0.934 60 D HN 0.093 nan 8.370 nan 0.000 0.511 61 V N -1.940 117.878 119.914 -0.160 0.000 2.973 61 V HA 0.597 4.717 4.120 0.000 0.000 0.314 61 V C 0.061 176.050 176.094 -0.174 0.000 1.066 61 V CA -0.585 61.591 62.300 -0.207 0.000 1.021 61 V CB 1.457 33.161 31.823 -0.198 0.000 1.076 61 V HN -0.077 nan 8.190 nan 0.000 0.462 62 T N 2.572 117.005 114.554 -0.201 0.000 2.749 62 T HA 0.526 4.876 4.350 0.000 0.000 0.287 62 T C -0.251 174.488 174.700 0.065 0.000 0.970 62 T CA -0.204 61.872 62.100 -0.040 0.000 0.980 62 T CB 1.069 69.967 68.868 0.049 0.000 0.924 62 T HN 0.674 nan 8.240 nan 0.000 0.456 63 V N 5.813 125.746 119.914 0.030 0.000 2.406 63 V HA 0.381 4.501 4.120 0.000 0.000 0.272 63 V C 0.196 176.326 176.094 0.061 0.000 1.043 63 V CA -0.564 61.751 62.300 0.024 0.000 0.915 63 V CB 0.606 32.416 31.823 -0.023 0.000 0.988 63 V HN 0.780 nan 8.190 nan 0.000 0.466 64 I N 4.006 124.615 120.570 0.066 0.000 2.339 64 I HA 0.385 4.556 4.170 0.000 0.000 0.290 64 I C 1.332 177.468 176.117 0.032 0.000 0.994 64 I CA -0.386 60.944 61.300 0.049 0.000 1.191 64 I CB 1.808 39.825 38.000 0.028 0.000 1.343 64 I HN 0.702 nan 8.210 nan 0.000 0.458 65 A N 4.211 127.047 122.820 0.027 0.000 1.902 65 A HA -0.105 4.215 4.320 0.000 0.000 0.217 65 A C 1.395 178.993 177.584 0.024 0.000 1.181 65 A CA 1.174 53.225 52.037 0.025 0.000 0.623 65 A CB -0.103 18.910 19.000 0.021 0.000 0.818 65 A HN 0.606 nan 8.150 nan 0.000 0.443 66 S N -0.467 115.244 115.700 0.017 0.000 2.438 66 S HA 0.443 4.913 4.470 0.000 0.000 0.293 66 S C -1.735 172.872 174.600 0.013 0.000 1.141 66 S CA -1.612 56.596 58.200 0.014 0.000 1.080 66 S CB 1.100 64.304 63.200 0.006 0.000 0.978 66 S HN 0.072 nan 8.310 nan 0.000 0.479 67 P HA -0.078 nan 4.420 nan 0.000 0.215 67 P C 0.904 178.210 177.300 0.010 0.000 1.157 67 P CA 1.096 64.208 63.100 0.020 0.000 0.868 67 P CB 0.161 31.880 31.700 0.032 0.000 0.788 68 E N -0.228 119.977 120.200 0.008 0.000 2.085 68 E HA -0.147 4.203 4.350 0.000 0.000 0.194 68 E C 2.126 178.719 176.600 -0.011 0.000 0.994 68 E CA 1.599 57.999 56.400 0.001 0.000 0.801 68 E CB -1.279 28.422 29.700 0.001 0.000 0.743 68 E HN 0.161 nan 8.360 nan 0.000 0.453 69 A N 0.929 123.740 122.820 -0.014 0.000 1.930 69 A HA -0.034 4.286 4.320 0.000 0.000 0.217 69 A C 2.350 179.913 177.584 -0.034 0.000 1.175 69 A CA 1.735 53.755 52.037 -0.029 0.000 0.627 69 A CB -0.794 18.191 19.000 -0.025 0.000 0.815 69 A HN 0.282 nan 8.150 nan 0.000 0.443 70 A N 0.113 122.917 122.820 -0.027 0.000 1.858 70 A HA -0.060 4.260 4.320 0.000 0.000 0.216 70 A C 2.277 179.837 177.584 -0.040 0.000 1.190 70 A CA 2.254 54.262 52.037 -0.048 0.000 0.617 70 A CB -1.380 17.606 19.000 -0.022 0.000 0.827 70 A HN 1.219 nan 8.150 nan 0.000 0.443 71 V N -2.581 117.322 119.914 -0.017 0.000 3.026 71 V HA -0.160 3.960 4.120 0.000 0.000 0.265 71 V C 1.416 177.502 176.094 -0.013 0.000 1.121 71 V CA 2.198 64.492 62.300 -0.009 0.000 1.142 71 V CB -0.885 30.938 31.823 0.000 0.000 0.730 71 V HN 0.638 nan 8.190 nan 0.000 0.503 72 Q N -0.981 118.805 119.800 -0.024 0.000 2.194 72 Q HA 0.225 4.565 4.340 0.000 0.000 0.214 72 Q C 0.382 176.351 176.000 -0.052 0.000 0.838 72 Q CA -0.300 55.482 55.803 -0.035 0.000 0.972 72 Q CB 0.228 28.940 28.738 -0.043 0.000 1.131 72 Q HN 0.740 nan 8.270 nan 0.000 0.498 73 H N 1.638 120.609 119.070 -0.165 0.000 2.928 73 H HA 0.008 4.564 4.556 0.000 0.000 0.338 73 H C -1.791 173.445 175.328 -0.154 0.000 1.047 73 H CA -1.208 54.700 56.048 -0.234 0.000 1.435 73 H CB 1.265 30.729 29.762 -0.497 0.000 1.428 73 H HN -0.050 nan 8.280 nan 0.000 0.590 74 P HA -0.152 nan 4.420 nan 0.000 0.215 74 P C 0.596 177.994 177.300 0.163 0.000 1.157 74 P CA 1.513 64.626 63.100 0.022 0.000 0.874 74 P CB 0.318 31.974 31.700 -0.074 0.000 0.790 75 D N -1.258 119.352 120.400 0.349 0.000 2.336 75 D HA 0.028 4.668 4.640 0.000 0.000 0.229 75 D C 0.104 176.537 176.300 0.222 0.000 1.061 75 D CA 0.365 54.523 54.000 0.264 0.000 0.875 75 D CB 0.112 41.114 40.800 0.336 0.000 0.904 75 D HN 0.075 nan 8.370 nan 0.000 0.525 76 V N 2.022 122.036 119.914 0.166 0.000 2.432 76 V HA 0.047 4.167 4.120 0.000 0.000 0.275 76 V C 0.983 177.138 176.094 0.103 0.000 1.043 76 V CA -0.182 62.194 62.300 0.126 0.000 0.925 76 V CB 1.983 33.840 31.823 0.057 0.000 0.985 76 V HN -0.052 nan 8.190 nan 0.000 0.466 77 D N 3.024 123.494 120.400 0.116 0.000 2.338 77 D HA 0.143 4.783 4.640 0.000 0.000 0.224 77 D C 0.187 176.596 176.300 0.181 0.000 0.967 77 D CA 0.586 54.671 54.000 0.141 0.000 0.896 77 D CB 0.892 41.779 40.800 0.144 0.000 1.028 77 D HN 0.355 nan 8.370 nan 0.000 0.493 78 L N 1.184 122.493 121.223 0.143 0.000 2.385 78 L HA 0.403 4.743 4.340 0.000 0.000 0.273 78 L C -1.296 175.632 176.870 0.096 0.000 0.990 78 L CA -0.737 54.190 54.840 0.144 0.000 0.821 78 L CB 2.351 44.490 42.059 0.133 0.000 1.279 78 L HN -0.341 nan 8.230 nan 0.000 0.412 79 V N 5.451 125.414 119.914 0.081 0.000 2.435 79 V HA 0.529 4.649 4.120 0.000 0.000 0.290 79 V C -0.513 175.595 176.094 0.024 0.000 1.030 79 V CA -0.646 61.680 62.300 0.043 0.000 0.881 79 V CB 1.831 33.670 31.823 0.027 0.000 0.983 79 V HN 0.530 nan 8.190 nan 0.000 0.445 80 V N 6.597 126.500 119.914 -0.018 0.000 2.313 80 V HA 0.429 4.550 4.120 0.000 0.000 0.278 80 V C -0.004 175.986 176.094 -0.174 0.000 1.017 80 V CA -0.335 61.905 62.300 -0.100 0.000 0.823 80 V CB 1.400 33.148 31.823 -0.125 0.000 1.010 80 V HN 0.673 nan 8.190 nan 0.000 0.443 81 I N 4.503 124.949 120.570 -0.206 0.000 2.308 81 I HA 0.426 4.596 4.170 0.000 0.000 0.293 81 I C 0.868 176.780 176.117 -0.342 0.000 1.078 81 I CA 0.124 61.289 61.300 -0.225 0.000 1.292 81 I CB 1.122 38.991 38.000 -0.218 0.000 1.423 81 I HN 0.672 nan 8.210 nan 0.000 0.493 82 A N 4.733 127.437 122.820 -0.193 0.000 2.643 82 A HA 0.355 4.675 4.320 0.000 0.000 0.295 82 A C 0.629 178.267 177.584 0.091 0.000 1.065 82 A CA -0.383 51.601 52.037 -0.089 0.000 0.986 82 A CB -0.033 18.917 19.000 -0.083 0.000 1.212 82 A HN 0.655 nan 8.150 nan 0.000 0.516 83 S N -0.219 115.562 115.700 0.135 0.000 2.671 83 S HA 0.625 5.095 4.470 0.000 0.000 0.272 83 S C -2.760 171.993 174.600 0.256 0.000 1.174 83 S CA -1.304 57.005 58.200 0.182 0.000 1.004 83 S CB -0.230 63.059 63.200 0.149 0.000 1.077 83 S HN 0.123 nan 8.310 nan 0.000 0.553 84 P HA 0.202 nan 4.420 nan 0.000 0.268 84 P C 0.343 177.576 177.300 -0.113 0.000 1.208 84 P CA -0.124 63.004 63.100 0.048 0.000 0.777 84 P CB 0.259 31.978 31.700 0.031 0.000 0.875 85 N N 2.011 120.557 118.700 -0.257 0.000 2.037 85 N HA -0.231 4.509 4.740 0.000 0.000 0.196 85 N C 1.687 176.979 175.510 -0.363 0.000 1.034 85 N CA 2.152 54.886 53.050 -0.526 0.000 0.861 85 N CB -1.231 37.135 38.487 -0.203 0.000 1.039 85 N HN 0.459 nan 8.380 nan 0.000 0.427 86 A N -0.116 122.615 122.820 -0.149 0.000 2.125 86 A HA -0.104 4.216 4.320 0.000 0.000 0.219 86 A C 2.127 179.701 177.584 -0.017 0.000 1.156 86 A CA 1.979 53.975 52.037 -0.068 0.000 0.671 86 A CB -0.827 18.148 19.000 -0.042 0.000 0.794 86 A HN 0.557 nan 8.150 nan 0.000 0.459 87 T N -4.318 110.244 114.554 0.014 0.000 3.081 87 T HA 0.070 4.420 4.350 0.000 0.000 0.250 87 T C 1.400 176.210 174.700 0.183 0.000 1.100 87 T CA 0.756 62.909 62.100 0.088 0.000 1.038 87 T CB -0.693 68.235 68.868 0.100 0.000 0.962 87 T HN 0.684 nan 8.240 nan 0.000 0.516 88 H N 1.315 120.413 119.070 0.045 0.000 2.267 88 H HA 0.018 4.574 4.556 0.000 0.000 0.297 88 H C 2.805 178.170 175.328 0.061 0.000 1.080 88 H CA 1.067 57.152 56.048 0.062 0.000 1.278 88 H CB -0.170 29.644 29.762 0.088 0.000 1.365 88 H HN 0.537 nan 8.280 nan 0.000 0.489 89 A N 1.229 124.153 122.820 0.173 0.000 1.883 89 A HA -0.115 4.205 4.320 0.000 0.000 0.217 89 A C -0.212 177.409 177.584 0.062 0.000 1.186 89 A CA 1.541 53.625 52.037 0.078 0.000 0.624 89 A CB -1.314 17.691 19.000 0.008 0.000 0.822 89 A HN 0.325 nan 8.150 nan 0.000 0.444 90 P HA -0.115 nan 4.420 nan 0.000 0.215 90 P C 1.478 178.806 177.300 0.045 0.000 1.157 90 P CA 0.847 63.971 63.100 0.041 0.000 0.863 90 P CB -0.143 31.578 31.700 0.036 0.000 0.787 91 L N -1.245 120.014 121.223 0.060 0.000 2.141 91 L HA -0.133 4.207 4.340 0.000 0.000 0.209 91 L C 2.449 179.347 176.870 0.046 0.000 1.094 91 L CA 1.343 56.212 54.840 0.049 0.000 0.763 91 L CB -1.058 41.034 42.059 0.054 0.000 0.908 91 L HN -0.043 nan 8.230 nan 0.000 0.437 92 A N 0.158 123.017 122.820 0.066 0.000 1.877 92 A HA -0.206 4.114 4.320 0.000 0.000 0.216 92 A C 2.390 180.011 177.584 0.062 0.000 1.186 92 A CA 1.405 53.488 52.037 0.077 0.000 0.620 92 A CB -0.436 18.643 19.000 0.132 0.000 0.822 92 A HN 0.284 nan 8.150 nan 0.000 0.443 93 R N -1.306 119.225 120.500 0.052 0.000 2.083 93 R HA -0.127 4.213 4.340 0.000 0.000 0.237 93 R C 2.113 178.427 176.300 0.023 0.000 1.137 93 R CA 1.529 57.651 56.100 0.036 0.000 0.951 93 R CB -0.558 29.757 30.300 0.025 0.000 0.851 93 R HN 0.462 nan 8.270 nan 0.000 0.434 94 L N 0.569 121.804 121.223 0.021 0.000 2.046 94 L HA -0.144 4.197 4.340 0.000 0.000 0.208 94 L C 2.236 179.109 176.870 0.006 0.000 1.077 94 L CA 1.934 56.780 54.840 0.011 0.000 0.747 94 L CB -0.561 41.504 42.059 0.011 0.000 0.896 94 L HN 0.163 nan 8.230 nan 0.000 0.432 95 A N -0.746 122.081 122.820 0.012 0.000 1.855 95 A HA -0.161 4.159 4.320 0.000 0.000 0.215 95 A C 2.238 179.819 177.584 -0.005 0.000 1.191 95 A CA 1.876 53.917 52.037 0.006 0.000 0.613 95 A CB -0.876 18.134 19.000 0.017 0.000 0.829 95 A HN 0.449 nan 8.150 nan 0.000 0.442 96 L N -0.547 120.680 121.223 0.006 0.000 2.083 96 L HA -0.228 4.112 4.340 0.000 0.000 0.209 96 L C 2.243 179.103 176.870 -0.016 0.000 1.083 96 L CA 1.758 56.595 54.840 -0.006 0.000 0.752 96 L CB -0.663 41.408 42.059 0.021 0.000 0.899 96 L HN 0.484 nan 8.230 nan 0.000 0.433 97 N N -0.265 118.431 118.700 -0.007 0.000 2.309 97 N HA -0.088 4.652 4.740 0.000 0.000 0.182 97 N C 1.552 177.050 175.510 -0.019 0.000 1.018 97 N CA 0.804 53.848 53.050 -0.010 0.000 0.876 97 N CB -0.061 38.424 38.487 -0.004 0.000 0.972 97 N HN 0.287 nan 8.380 nan 0.000 0.434 98 A N 0.215 123.022 122.820 -0.022 0.000 2.278 98 A HA 0.365 4.685 4.320 0.000 0.000 0.212 98 A C 1.467 179.028 177.584 -0.039 0.000 1.213 98 A CA 0.541 52.561 52.037 -0.027 0.000 0.840 98 A CB -0.421 18.565 19.000 -0.024 0.000 0.866 98 A HN 0.290 nan 8.150 nan 0.000 0.489 99 G N -0.746 108.023 108.800 -0.052 0.000 2.147 99 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 99 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 99 G C 0.045 174.858 174.900 -0.144 0.000 1.005 99 G CA 0.654 45.702 45.100 -0.086 0.000 0.713 99 G HN 0.515 nan 8.290 nan 0.000 0.515 100 K N -0.012 120.317 120.400 -0.118 0.000 2.098 100 K HA 0.684 5.004 4.320 0.000 0.000 0.258 100 K C 0.389 176.884 176.600 -0.175 0.000 0.973 100 K CA -0.692 55.521 56.287 -0.124 0.000 0.898 100 K CB 0.603 33.088 32.500 -0.024 0.000 1.057 100 K HN 0.475 nan 8.250 nan 0.000 0.447 101 H N -0.878 118.211 119.070 0.031 0.000 2.551 101 H HA 0.459 5.015 4.556 0.000 0.000 0.358 101 H C -0.580 174.770 175.328 0.036 0.000 1.151 101 H CA -0.427 55.640 56.048 0.033 0.000 1.374 101 H CB 0.894 30.675 29.762 0.032 0.000 1.473 101 H HN 0.056 nan 8.280 nan 0.000 0.574 102 V N 2.643 122.650 119.914 0.155 0.000 2.760 102 V HA 0.265 4.385 4.120 0.000 0.000 0.309 102 V C -0.824 175.319 176.094 0.082 0.000 1.077 102 V CA -0.794 61.564 62.300 0.096 0.000 0.910 102 V CB 2.188 34.054 31.823 0.072 0.000 1.008 102 V HN 0.439 nan 8.190 nan 0.000 0.424 103 V N 4.865 124.819 119.914 0.067 0.000 2.444 103 V HA 0.507 4.627 4.120 0.000 0.000 0.294 103 V C -0.424 175.649 176.094 -0.035 0.000 1.022 103 V CA -0.510 61.834 62.300 0.072 0.000 0.850 103 V CB 2.108 34.036 31.823 0.175 0.000 0.992 103 V HN 0.646 nan 8.190 nan 0.000 0.426 104 V N 3.809 123.684 119.914 -0.064 0.000 2.398 104 V HA 0.352 4.472 4.120 0.000 0.000 0.286 104 V C -0.039 175.962 176.094 -0.155 0.000 1.026 104 V CA -0.706 61.511 62.300 -0.140 0.000 0.868 104 V CB 1.777 33.594 31.823 -0.010 0.000 0.982 104 V HN 0.923 nan 8.190 nan 0.000 0.443 105 D N 3.651 123.885 120.400 -0.277 0.000 2.372 105 D HA 0.170 4.810 4.640 0.000 0.000 0.243 105 D C 0.297 176.618 176.300 0.035 0.000 1.121 105 D CA -0.066 53.878 54.000 -0.094 0.000 0.898 105 D CB 0.718 41.463 40.800 -0.091 0.000 1.202 105 D HN 0.467 nan 8.370 nan 0.000 0.428 106 K N 3.432 123.870 120.400 0.063 0.000 2.436 106 K HA 0.156 4.477 4.320 0.000 0.000 0.275 106 K C -1.980 174.731 176.600 0.185 0.000 0.999 106 K CA -1.001 55.306 56.287 0.034 0.000 0.980 106 K CB 0.321 32.732 32.500 -0.148 0.000 0.919 106 K HN 0.463 nan 8.250 nan 0.000 0.484 107 P HA -0.029 nan 4.420 nan 0.000 0.282 107 P C 0.241 177.747 177.300 0.344 0.000 1.249 107 P CA -0.299 62.875 63.100 0.124 0.000 0.806 107 P CB 0.637 32.423 31.700 0.143 0.000 0.984 108 F N 2.119 122.110 119.950 0.069 0.000 2.043 108 F HA -0.215 4.312 4.527 0.000 0.000 0.297 108 F C 0.845 176.727 175.800 0.137 0.000 1.118 108 F CA 1.756 59.806 58.000 0.083 0.000 1.202 108 F CB 0.179 39.212 39.000 0.054 0.000 0.965 108 F HN 0.437 nan 8.300 nan 0.000 0.482 109 T N -3.146 111.477 114.554 0.116 0.000 2.762 109 T HA 0.345 4.695 4.350 0.000 0.000 0.301 109 T C -0.209 174.517 174.700 0.043 0.000 1.299 109 T CA -0.845 61.242 62.100 -0.023 0.000 1.005 109 T CB 1.499 70.211 68.868 -0.259 0.000 1.377 109 T HN 0.086 nan 8.240 nan 0.000 0.504 110 L N 0.269 121.505 121.223 0.021 0.000 2.667 110 L HA 0.473 4.813 4.340 0.000 0.000 0.232 110 L C 0.232 177.115 176.870 0.021 0.000 1.138 110 L CA 0.112 54.982 54.840 0.050 0.000 0.921 110 L CB -0.245 41.818 42.059 0.007 0.000 1.180 110 L HN 0.796 nan 8.230 nan 0.000 0.487 114 E N 0.658 120.802 120.200 -0.094 0.000 2.106 114 E HA -0.040 4.310 4.350 0.000 0.000 0.192 114 E C 1.689 178.157 176.600 -0.220 0.000 0.984 114 E CA 1.078 57.402 56.400 -0.125 0.000 0.806 114 E CB -0.035 29.589 29.700 -0.126 0.000 0.750 114 E HN 0.437 nan 8.360 nan 0.000 0.458 115 A N 2.015 124.633 122.820 -0.335 0.000 1.883 115 A HA -0.237 4.083 4.320 0.000 0.000 0.217 115 A C 2.129 179.600 177.584 -0.188 0.000 1.186 115 A CA 1.561 53.246 52.037 -0.587 0.000 0.624 115 A CB -0.507 18.199 19.000 -0.490 0.000 0.822 115 A HN 0.096 nan 8.150 nan 0.000 0.444 116 R N -0.453 120.004 120.500 -0.071 0.000 2.096 116 R HA -0.129 4.211 4.340 0.000 0.000 0.235 116 R C 2.097 178.405 176.300 0.013 0.000 1.127 116 R CA 1.518 57.623 56.100 0.009 0.000 0.968 116 R CB -0.322 29.983 30.300 0.009 0.000 0.861 116 R HN 0.692 nan 8.270 nan 0.000 0.440 117 E N 0.642 120.831 120.200 -0.018 0.000 2.106 117 E HA -0.131 4.219 4.350 0.000 0.000 0.192 117 E C 2.044 178.656 176.600 0.021 0.000 0.984 117 E CA 0.828 57.227 56.400 -0.002 0.000 0.806 117 E CB -0.001 29.689 29.700 -0.017 0.000 0.750 117 E HN 0.295 nan 8.360 nan 0.000 0.458 118 L N 0.688 121.921 121.223 0.016 0.000 2.056 118 L HA -0.163 4.177 4.340 0.000 0.000 0.207 118 L C 2.440 179.403 176.870 0.155 0.000 1.078 118 L CA 0.844 55.738 54.840 0.089 0.000 0.749 118 L CB -0.323 41.804 42.059 0.113 0.000 0.901 118 L HN 0.168 nan 8.230 nan 0.000 0.433 119 I N 0.004 120.686 120.570 0.187 0.000 2.208 119 I HA -0.317 3.853 4.170 0.000 0.000 0.245 119 I C 2.809 178.989 176.117 0.106 0.000 1.097 119 I CA 1.276 62.684 61.300 0.179 0.000 1.363 119 I CB -0.467 37.640 38.000 0.179 0.000 1.051 119 I HN 0.225 nan 8.210 nan 0.000 0.413 120 A N 0.666 123.533 122.820 0.077 0.000 1.877 120 A HA -0.216 4.104 4.320 0.000 0.000 0.216 120 A C 2.249 179.862 177.584 0.048 0.000 1.186 120 A CA 1.491 53.560 52.037 0.053 0.000 0.620 120 A CB -0.801 18.222 19.000 0.038 0.000 0.822 120 A HN 0.374 nan 8.150 nan 0.000 0.443 121 L N -0.131 121.122 121.223 0.050 0.000 2.017 121 L HA -0.083 4.258 4.340 0.000 0.000 0.208 121 L C 2.694 179.591 176.870 0.044 0.000 1.073 121 L CA 2.274 57.139 54.840 0.042 0.000 0.745 121 L CB -0.834 41.250 42.059 0.041 0.000 0.894 121 L HN 0.349 nan 8.230 nan 0.000 0.432 122 A N -0.753 122.105 122.820 0.063 0.000 1.908 122 A HA -0.244 4.076 4.320 0.000 0.000 0.218 122 A C 2.134 179.749 177.584 0.051 0.000 1.181 122 A CA 1.964 54.037 52.037 0.061 0.000 0.627 122 A CB -0.647 18.405 19.000 0.087 0.000 0.818 122 A HN 0.655 nan 8.150 nan 0.000 0.445 123 E N -0.717 119.515 120.200 0.053 0.000 2.072 123 E HA -0.206 4.144 4.350 0.000 0.000 0.191 123 E C 2.085 178.705 176.600 0.033 0.000 0.985 123 E CA 1.109 57.535 56.400 0.044 0.000 0.801 123 E CB -0.211 29.515 29.700 0.044 0.000 0.750 123 E HN 0.846 nan 8.360 nan 0.000 0.452 124 E N 1.235 121.452 120.200 0.030 0.000 2.085 124 E HA -0.200 4.150 4.350 0.000 0.000 0.194 124 E C 1.506 178.116 176.600 0.016 0.000 0.994 124 E CA 0.994 57.407 56.400 0.021 0.000 0.801 124 E CB 0.228 29.939 29.700 0.019 0.000 0.743 124 E HN -0.059 nan 8.360 nan 0.000 0.453 125 K N 0.469 120.877 120.400 0.014 0.000 2.487 125 K HA -0.003 4.317 4.320 0.000 0.000 0.192 125 K C 0.111 176.711 176.600 0.000 0.000 1.027 125 K CA 0.276 56.564 56.287 0.001 0.000 1.054 125 K CB 0.126 32.621 32.500 -0.008 0.000 0.824 125 K HN 0.285 nan 8.250 nan 0.000 0.510 126 Q N 1.041 120.852 119.800 0.018 0.000 2.435 126 Q HA -0.217 4.123 4.340 0.000 0.000 0.312 126 Q C -0.510 175.515 176.000 0.042 0.000 1.333 126 Q CA 0.803 56.626 55.803 0.033 0.000 0.883 126 Q CB -0.641 28.114 28.738 0.030 0.000 1.170 126 Q HN 0.120 nan 8.270 nan 0.000 0.443 127 R N 0.185 120.708 120.500 0.039 0.000 2.854 127 R HA 0.537 4.877 4.340 0.000 0.000 0.271 127 R C -0.307 176.103 176.300 0.183 0.000 0.994 127 R CA -1.111 55.018 56.100 0.049 0.000 0.945 127 R CB 1.141 31.357 30.300 -0.139 0.000 1.194 127 R HN 0.294 nan 8.270 nan 0.000 0.476 128 L N 2.094 123.579 121.223 0.438 0.000 2.349 128 L HA 0.356 4.696 4.340 0.000 0.000 0.275 128 L C -0.914 176.052 176.870 0.160 0.000 1.115 128 L CA -0.533 54.447 54.840 0.234 0.000 0.820 128 L CB 0.501 42.640 42.059 0.134 0.000 1.135 128 L HN 0.384 nan 8.230 nan 0.000 0.445 129 L N 5.064 126.341 121.223 0.090 0.000 2.409 129 L HA 0.656 4.996 4.340 0.000 0.000 0.272 129 L C -0.812 176.054 176.870 -0.006 0.000 0.980 129 L CA 0.342 55.216 54.840 0.056 0.000 0.826 129 L CB 1.861 43.965 42.059 0.075 0.000 1.268 129 L HN 0.675 nan 8.230 nan 0.000 0.407 130 S N 3.035 118.718 115.700 -0.028 0.000 2.607 130 S HA 0.916 5.386 4.470 0.000 0.000 0.273 130 S C -1.628 172.914 174.600 -0.097 0.000 1.148 130 S CA -0.459 57.721 58.200 -0.034 0.000 0.833 130 S CB 1.727 64.978 63.200 0.085 0.000 1.130 130 S HN 0.468 nan 8.310 nan 0.000 0.470 131 V N 2.580 122.435 119.914 -0.099 0.000 2.769 131 V HA 0.526 4.646 4.120 0.000 0.000 0.312 131 V C -0.612 175.407 176.094 -0.126 0.000 1.061 131 V CA -0.703 61.476 62.300 -0.202 0.000 0.931 131 V CB 1.623 33.200 31.823 -0.411 0.000 1.010 131 V HN 0.889 nan 8.190 nan 0.000 0.433 132 F N 4.619 124.319 119.950 -0.417 0.000 2.677 132 F HA 0.235 4.762 4.527 0.000 0.000 0.358 132 F C 0.675 176.144 175.800 -0.552 0.000 1.266 132 F CA -0.123 57.504 58.000 -0.623 0.000 1.262 132 F CB -0.715 38.068 39.000 -0.361 0.000 1.684 132 F HN 0.479 nan 8.300 nan 0.000 0.671 133 H N 4.244 123.048 119.070 -0.445 0.000 2.821 133 H HA 0.145 4.701 4.556 0.000 0.000 0.262 133 H C 0.846 175.944 175.328 -0.383 0.000 1.402 133 H CA -0.164 55.698 56.048 -0.310 0.000 1.293 133 H CB 0.126 29.811 29.762 -0.128 0.000 1.533 133 H HN 0.496 nan 8.280 nan 0.000 0.528 134 N N 1.705 120.040 118.700 -0.607 0.000 2.276 134 N HA -0.035 4.705 4.740 0.000 0.000 0.212 134 N C 0.525 176.007 175.510 -0.046 0.000 1.127 134 N CA -0.285 52.499 53.050 -0.444 0.000 0.834 134 N CB 0.411 38.145 38.487 -1.254 0.000 1.014 134 N HN 0.177 nan 8.380 nan 0.000 0.491 135 R N 0.419 120.845 120.500 -0.124 0.000 2.468 135 R HA 0.253 4.593 4.340 0.000 0.000 0.280 135 R C 0.900 177.019 176.300 -0.302 0.000 0.963 135 R CA -0.171 55.845 56.100 -0.139 0.000 1.083 135 R CB -0.039 30.158 30.300 -0.170 0.000 1.200 135 R HN 0.301 nan 8.270 nan 0.000 0.541 136 R N -0.282 119.868 120.500 -0.584 0.000 2.323 136 R HA 0.066 4.406 4.340 0.000 0.000 0.198 136 R C 0.323 176.115 176.300 -0.847 0.000 0.988 136 R CA 0.579 56.072 56.100 -1.011 0.000 1.041 136 R CB 0.231 29.590 30.300 -1.568 0.000 0.926 136 R HN 0.214 nan 8.270 nan 0.000 0.476 137 W N 1.060 122.431 121.300 0.119 0.000 2.300 137 W HA 0.252 4.912 4.660 0.000 0.000 0.366 137 W C -0.813 175.772 176.519 0.110 0.000 0.913 137 W CA -1.040 56.388 57.345 0.138 0.000 2.200 137 W CB 0.275 29.800 29.460 0.108 0.000 1.182 137 W HN -0.097 nan 8.180 nan 0.000 0.586 138 D N 0.224 120.770 120.400 0.243 0.000 2.341 138 D HA 0.034 4.674 4.640 0.000 0.000 0.245 138 D C 1.639 178.039 176.300 0.167 0.000 1.106 138 D CA 0.429 54.535 54.000 0.177 0.000 0.905 138 D CB 1.600 42.503 40.800 0.172 0.000 1.202 138 D HN -0.120 nan 8.370 nan 0.000 0.426 139 S N 1.656 117.411 115.700 0.092 0.000 2.359 139 S HA -0.278 4.192 4.470 0.000 0.000 0.224 139 S C 1.310 175.964 174.600 0.090 0.000 1.035 139 S CA 1.666 59.904 58.200 0.064 0.000 1.018 139 S CB -0.411 62.800 63.200 0.018 0.000 0.876 139 S HN 0.592 nan 8.310 nan 0.000 0.448 140 D N 0.888 121.382 120.400 0.157 0.000 2.092 140 D HA -0.227 4.413 4.640 0.000 0.000 0.193 140 D C 1.834 178.243 176.300 0.183 0.000 0.994 140 D CA 1.542 55.678 54.000 0.226 0.000 0.828 140 D CB -1.118 39.905 40.800 0.371 0.000 0.963 140 D HN 0.526 nan 8.370 nan 0.000 0.450 141 Y N 1.111 121.488 120.300 0.128 0.000 2.128 141 Y HA -0.120 4.430 4.550 0.000 0.000 0.284 141 Y C 2.183 177.993 175.900 -0.152 0.000 1.154 141 Y CA 1.398 59.454 58.100 -0.073 0.000 1.149 141 Y CB -0.408 38.073 38.460 0.036 0.000 0.976 141 Y HN -0.024 nan 8.280 nan 0.000 0.505 142 L N -0.695 120.443 121.223 -0.141 0.000 2.083 142 L HA -0.158 4.182 4.340 0.000 0.000 0.209 142 L C 2.706 179.441 176.870 -0.225 0.000 1.083 142 L CA 1.244 55.945 54.840 -0.231 0.000 0.752 142 L CB -1.226 40.809 42.059 -0.040 0.000 0.899 142 L HN 0.416 nan 8.230 nan 0.000 0.433 143 G N 0.310 109.025 108.800 -0.141 0.000 2.421 143 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 143 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 143 G C 1.514 176.302 174.900 -0.186 0.000 1.171 143 G CA 0.432 45.458 45.100 -0.123 0.000 0.775 143 G HN 0.133 nan 8.290 nan 0.000 0.543 144 I N 0.770 121.177 120.570 -0.273 0.000 2.179 144 I HA -0.093 4.077 4.170 0.000 0.000 0.242 144 I C 2.663 178.590 176.117 -0.317 0.000 1.088 144 I CA 1.122 62.230 61.300 -0.321 0.000 1.357 144 I CB -0.931 36.722 38.000 -0.579 0.000 1.051 144 I HN 0.210 nan 8.210 nan 0.000 0.409 145 R N 0.723 120.941 120.500 -0.470 0.000 2.105 145 R HA -0.232 4.108 4.340 0.000 0.000 0.239 145 R C 2.301 178.427 176.300 -0.290 0.000 1.135 145 R CA 1.645 57.470 56.100 -0.459 0.000 0.967 145 R CB -0.156 29.742 30.300 -0.670 0.000 0.861 145 R HN 0.450 nan 8.270 nan 0.000 0.442 146 Q N 0.005 119.660 119.800 -0.242 0.000 2.020 146 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 146 Q C 1.983 177.910 176.000 -0.122 0.000 0.982 146 Q CA 1.970 57.677 55.803 -0.159 0.000 0.838 146 Q CB 0.074 28.738 28.738 -0.125 0.000 0.899 146 Q HN 0.261 nan 8.270 nan 0.000 0.423 147 V N 1.148 120.992 119.914 -0.116 0.000 2.332 147 V HA -0.292 3.828 4.120 0.000 0.000 0.248 147 V C 2.287 178.341 176.094 -0.067 0.000 1.055 147 V CA 1.731 63.985 62.300 -0.078 0.000 1.038 147 V CB -0.518 31.260 31.823 -0.075 0.000 0.651 147 V HN 0.408 nan 8.190 nan 0.000 0.450 148 I N -0.157 120.359 120.570 -0.090 0.000 2.252 148 I HA -0.212 3.958 4.170 0.000 0.000 0.245 148 I C 2.443 178.511 176.117 -0.081 0.000 1.102 148 I CA 1.567 62.824 61.300 -0.071 0.000 1.385 148 I CB -0.377 37.568 38.000 -0.091 0.000 1.064 148 I HN 0.388 nan 8.210 nan 0.000 0.414 149 E N 0.304 120.438 120.200 -0.111 0.000 2.358 149 E HA -0.182 4.168 4.350 0.000 0.000 0.195 149 E C 2.010 178.566 176.600 -0.073 0.000 1.010 149 E CA 0.477 56.815 56.400 -0.104 0.000 0.856 149 E CB -0.006 29.616 29.700 -0.131 0.000 0.795 149 E HN 0.568 nan 8.360 nan 0.000 0.504 150 Q N -0.422 119.342 119.800 -0.061 0.000 2.297 150 Q HA -0.033 4.307 4.340 0.000 0.000 0.204 150 Q C 1.306 177.290 176.000 -0.026 0.000 0.962 150 Q CA 0.819 56.598 55.803 -0.040 0.000 0.879 150 Q CB 0.322 29.043 28.738 -0.029 0.000 0.947 150 Q HN 0.429 nan 8.270 nan 0.000 0.462 151 G N -0.274 108.511 108.800 -0.024 0.000 2.176 151 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 151 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 151 G C 0.836 175.739 174.900 0.005 0.000 0.979 151 G CA 0.585 45.678 45.100 -0.012 0.000 0.641 151 G HN 0.345 nan 8.290 nan 0.000 0.530 152 T N 0.837 115.397 114.554 0.010 0.000 2.737 152 T HA -0.120 4.230 4.350 0.000 0.000 0.269 152 T C 2.042 176.769 174.700 0.045 0.000 1.040 152 T CA 1.981 64.101 62.100 0.033 0.000 1.142 152 T CB -0.206 68.686 68.868 0.040 0.000 0.861 152 T HN 0.829 nan 8.240 nan 0.000 0.456 153 L N -0.963 120.283 121.223 0.038 0.000 2.640 153 L HA 0.619 4.959 4.340 0.000 0.000 0.230 153 L C 1.221 178.119 176.870 0.047 0.000 1.123 153 L CA -0.322 54.551 54.840 0.055 0.000 0.900 153 L CB -1.290 40.807 42.059 0.064 0.000 1.146 153 L HN 0.258 nan 8.230 nan 0.000 0.484 154 G N 0.367 109.184 108.800 0.029 0.000 2.539 154 G HA2 -0.052 3.908 3.960 0.000 0.000 0.256 154 G HA3 -0.052 3.908 3.960 0.000 0.000 0.256 154 G C 0.108 175.018 174.900 0.016 0.000 1.233 154 G CA 0.085 45.198 45.100 0.022 0.000 0.936 154 G HN 0.903 nan 8.290 nan 0.000 0.571 155 A N -0.625 122.203 122.820 0.014 0.000 2.409 155 A HA 0.593 4.913 4.320 0.000 0.000 0.262 155 A C 0.690 178.278 177.584 0.006 0.000 1.113 155 A CA 0.426 52.462 52.037 -0.001 0.000 0.790 155 A CB 0.604 19.603 19.000 -0.002 0.000 1.046 155 A HN 1.800 nan 8.150 nan 0.000 0.496 156 V N 4.204 124.103 119.914 -0.025 0.000 2.572 156 V HA 0.096 4.216 4.120 0.000 0.000 0.291 156 V C 0.822 176.897 176.094 -0.032 0.000 1.039 156 V CA 0.376 62.671 62.300 -0.009 0.000 1.055 156 V CB 0.861 32.667 31.823 -0.027 0.000 0.969 156 V HN 0.999 nan 8.190 nan 0.000 0.482 157 K N 2.038 122.499 120.400 0.102 0.000 2.474 157 K HA 0.194 4.514 4.320 0.000 0.000 0.204 157 K C 0.336 177.089 176.600 0.256 0.000 1.220 157 K CA 0.229 56.612 56.287 0.160 0.000 0.966 157 K CB 0.470 33.057 32.500 0.144 0.000 1.049 157 K HN 0.728 nan 8.250 nan 0.000 0.554 158 H N -0.323 118.857 119.070 0.182 0.000 3.013 158 H HA 0.288 4.845 4.556 0.000 0.000 0.326 158 H C -1.849 173.615 175.328 0.227 0.000 0.973 158 H CA -0.734 55.443 56.048 0.214 0.000 1.369 158 H CB 0.499 30.429 29.762 0.279 0.000 1.598 158 H HN -0.111 nan 8.280 nan 0.000 0.518 159 F N 4.759 124.689 119.950 -0.034 0.000 2.403 159 F HA 0.335 4.862 4.527 0.000 0.000 0.355 159 F C -0.629 175.195 175.800 0.041 0.000 1.119 159 F CA -0.509 57.547 58.000 0.093 0.000 1.007 159 F CB 1.086 40.192 39.000 0.176 0.000 1.194 159 F HN 0.554 nan 8.300 nan 0.000 0.443 160 E N 3.951 124.016 120.200 -0.225 0.000 2.187 160 E HA 0.465 4.815 4.350 0.000 0.000 0.268 160 E C -1.513 174.993 176.600 -0.156 0.000 0.896 160 E CA -0.610 55.743 56.400 -0.079 0.000 0.766 160 E CB 1.668 31.474 29.700 0.177 0.000 1.142 160 E HN 0.499 nan 8.360 nan 0.000 0.408 161 S N 4.080 119.722 115.700 -0.098 0.000 2.647 161 S HA 0.369 4.839 4.470 0.000 0.000 0.300 161 S C -1.497 172.941 174.600 -0.269 0.000 1.129 161 S CA -0.605 57.400 58.200 -0.325 0.000 1.029 161 S CB 0.563 63.657 63.200 -0.177 0.000 1.007 161 S HN 0.572 nan 8.310 nan 0.000 0.484 162 H N 3.151 121.931 119.070 -0.484 0.000 2.524 162 H HA 0.460 5.016 4.556 0.000 0.000 0.353 162 H C -1.425 173.747 175.328 -0.261 0.000 1.136 162 H CA -0.661 55.243 56.048 -0.240 0.000 1.193 162 H CB 1.426 31.133 29.762 -0.092 0.000 1.558 162 H HN 0.472 nan 8.280 nan 0.000 0.515 163 F N 2.425 122.423 119.950 0.080 0.000 2.564 163 F HA 0.209 4.736 4.527 0.000 0.000 0.368 163 F C -0.353 175.513 175.800 0.109 0.000 1.127 163 F CA -0.922 57.115 58.000 0.062 0.000 1.170 163 F CB 0.710 39.739 39.000 0.049 0.000 1.397 163 F HN 0.403 nan 8.300 nan 0.000 0.493 164 D N 2.808 123.406 120.400 0.331 0.000 2.433 164 D HA 0.723 5.363 4.640 0.000 0.000 0.236 164 D C -0.219 176.212 176.300 0.218 0.000 1.026 164 D CA -0.412 53.752 54.000 0.273 0.000 0.884 164 D CB 2.559 43.538 40.800 0.300 0.000 1.384 164 D HN 0.516 nan 8.370 nan 0.000 0.477 165 R N -0.623 120.005 120.500 0.213 0.000 2.741 165 R HA 0.521 4.861 4.340 0.000 0.000 0.274 165 R C -1.664 174.798 176.300 0.270 0.000 1.029 165 R CA -0.946 55.277 56.100 0.205 0.000 0.880 165 R CB 0.766 31.154 30.300 0.148 0.000 1.264 165 R HN 0.259 nan 8.270 nan 0.000 0.465 166 F N 1.547 121.544 119.950 0.078 0.000 2.325 166 F HA 0.525 5.052 4.527 0.000 0.000 0.369 166 F C -0.572 175.263 175.800 0.059 0.000 1.095 166 F CA -0.825 57.218 58.000 0.072 0.000 1.082 166 F CB 1.031 40.068 39.000 0.062 0.000 1.289 166 F HN 0.399 nan 8.300 nan 0.000 0.462 167 R N 7.089 127.389 120.500 -0.333 0.000 2.644 167 R HA 0.201 4.541 4.340 0.000 0.000 0.271 167 R C -2.056 174.024 176.300 -0.367 0.000 1.687 167 R CA -1.278 54.648 56.100 -0.290 0.000 1.655 167 R CB 0.779 31.017 30.300 -0.102 0.000 1.285 167 R HN 0.362 nan 8.270 nan 0.000 0.643 168 P HA -0.174 nan 4.420 nan 0.000 0.222 168 P C -0.069 177.116 177.300 -0.193 0.000 1.147 168 P CA 1.118 63.976 63.100 -0.403 0.000 0.790 168 P CB 0.279 31.690 31.700 -0.481 0.000 0.780 169 E N 1.654 121.757 120.200 -0.163 0.000 2.166 169 E HA 0.169 4.519 4.350 0.000 0.000 0.279 169 E C -0.097 176.463 176.600 -0.068 0.000 1.095 169 E CA -0.555 55.792 56.400 -0.087 0.000 0.888 169 E CB 0.662 30.324 29.700 -0.064 0.000 1.041 169 E HN -0.073 nan 8.360 nan 0.000 0.414 183 G N 1.323 110.164 108.800 0.068 0.000 2.650 183 G HA2 0.160 4.120 3.960 0.000 0.000 0.686 183 G HA3 0.160 4.120 3.960 0.000 0.000 0.686 183 G C -0.032 174.968 174.900 0.166 0.000 1.205 183 G CA -0.292 44.880 45.100 0.119 0.000 0.781 183 G HN 0.964 nan 8.290 nan 0.000 0.648 184 L N 1.117 122.434 121.223 0.157 0.000 2.046 184 L HA 0.094 4.434 4.340 0.000 0.000 0.208 184 L C 2.477 179.467 176.870 0.200 0.000 1.077 184 L CA 2.790 57.718 54.840 0.148 0.000 0.747 184 L CB -0.612 41.529 42.059 0.137 0.000 0.896 184 L HN 0.789 nan 8.230 nan 0.000 0.432 185 W N -0.833 120.498 121.300 0.051 0.000 2.335 185 W HA -0.346 4.314 4.660 0.000 0.000 0.311 185 W C 2.344 178.908 176.519 0.076 0.000 1.213 185 W CA 1.597 58.966 57.345 0.041 0.000 1.274 185 W CB -0.467 29.021 29.460 0.047 0.000 1.148 185 W HN 0.282 nan 8.180 nan 0.000 0.498 186 F N 2.188 122.081 119.950 -0.096 0.000 2.171 186 F HA -0.240 4.287 4.527 0.000 0.000 0.300 186 F C 2.008 177.665 175.800 -0.238 0.000 1.090 186 F CA 2.375 60.246 58.000 -0.215 0.000 1.293 186 F CB -0.644 38.319 39.000 -0.063 0.000 1.013 186 F HN -0.194 nan 8.300 nan 0.000 0.486 187 D N -0.148 120.221 120.400 -0.051 0.000 2.120 187 D HA -0.040 4.600 4.640 0.000 0.000 0.202 187 D C 2.269 178.372 176.300 -0.328 0.000 0.972 187 D CA 1.381 55.287 54.000 -0.157 0.000 0.837 187 D CB -0.285 40.504 40.800 -0.018 0.000 0.989 187 D HN 0.308 nan 8.370 nan 0.000 0.469 188 L N 0.055 121.135 121.223 -0.238 0.000 2.513 188 L HA 0.237 4.577 4.340 0.000 0.000 0.222 188 L C 2.355 179.084 176.870 -0.234 0.000 1.096 188 L CA 0.308 55.024 54.840 -0.206 0.000 0.857 188 L CB -0.090 41.995 42.059 0.044 0.000 1.026 188 L HN 0.008 nan 8.230 nan 0.000 0.469 189 G N 1.592 110.078 108.800 -0.523 0.000 2.440 189 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 189 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 189 G C -0.747 173.773 174.900 -0.634 0.000 1.154 189 G CA 0.708 45.225 45.100 -0.971 0.000 0.767 189 G HN 0.284 nan 8.290 nan 0.000 0.552 190 P HA -0.146 nan 4.420 nan 0.000 0.216 190 P C 1.479 178.675 177.300 -0.173 0.000 1.153 190 P CA 1.352 64.233 63.100 -0.365 0.000 0.858 190 P CB -0.094 31.381 31.700 -0.375 0.000 0.789 191 H N -0.833 118.218 119.070 -0.032 0.000 2.293 191 H HA -0.052 4.504 4.556 0.000 0.000 0.300 191 H C 2.113 177.456 175.328 0.025 0.000 1.082 191 H CA 1.121 57.208 56.048 0.064 0.000 1.308 191 H CB -1.336 28.621 29.762 0.325 0.000 1.375 191 H HN 0.136 nan 8.280 nan 0.000 0.495 192 L N 0.060 121.383 121.223 0.167 0.000 2.017 192 L HA -0.158 4.182 4.340 0.000 0.000 0.208 192 L C 2.681 179.578 176.870 0.045 0.000 1.073 192 L CA 1.103 55.962 54.840 0.031 0.000 0.745 192 L CB -0.489 41.578 42.059 0.013 0.000 0.894 192 L HN 0.145 nan 8.230 nan 0.000 0.432 193 I N -0.123 120.436 120.570 -0.018 0.000 2.163 193 I HA -0.300 3.870 4.170 0.000 0.000 0.240 193 I C 2.296 178.376 176.117 -0.062 0.000 1.081 193 I CA 1.553 62.846 61.300 -0.011 0.000 1.353 193 I CB -0.391 37.566 38.000 -0.072 0.000 1.054 193 I HN 0.270 nan 8.210 nan 0.000 0.407 194 D N 0.738 121.042 120.400 -0.161 0.000 2.133 194 D HA -0.255 4.386 4.640 0.000 0.000 0.192 194 D C 2.239 178.405 176.300 -0.224 0.000 1.001 194 D CA 1.744 55.587 54.000 -0.263 0.000 0.844 194 D CB -0.016 40.550 40.800 -0.391 0.000 0.944 194 D HN 0.335 nan 8.370 nan 0.000 0.447 195 Q N -0.369 119.293 119.800 -0.229 0.000 2.084 195 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 195 Q C 2.297 178.247 176.000 -0.084 0.000 0.978 195 Q CA 1.467 57.075 55.803 -0.325 0.000 0.844 195 Q CB -0.217 28.307 28.738 -0.358 0.000 0.898 195 Q HN 0.369 nan 8.270 nan 0.000 0.426 196 A N 0.984 123.819 122.820 0.024 0.000 1.898 196 A HA -0.135 4.185 4.320 0.000 0.000 0.216 196 A C 2.069 179.664 177.584 0.019 0.000 1.181 196 A CA 1.055 53.128 52.037 0.061 0.000 0.620 196 A CB -0.618 18.539 19.000 0.262 0.000 0.819 196 A HN 0.280 nan 8.150 nan 0.000 0.442 197 L N -0.842 120.392 121.223 0.018 0.000 2.141 197 L HA -0.179 4.161 4.340 0.000 0.000 0.209 197 L C 2.768 179.601 176.870 -0.061 0.000 1.094 197 L CA 0.895 55.735 54.840 0.000 0.000 0.763 197 L CB -0.596 41.442 42.059 -0.036 0.000 0.908 197 L HN 0.395 nan 8.230 nan 0.000 0.437 198 Q N 0.138 119.896 119.800 -0.070 0.000 2.119 198 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 198 Q C 2.354 178.355 176.000 0.000 0.000 0.972 198 Q CA 1.357 57.159 55.803 -0.001 0.000 0.847 198 Q CB -0.059 28.653 28.738 -0.044 0.000 0.903 198 Q HN 0.550 nan 8.270 nan 0.000 0.433 199 L N -1.392 119.662 121.223 -0.281 0.000 2.095 199 L HA -0.047 4.293 4.340 0.000 0.000 0.204 199 L C 1.246 177.680 176.870 -0.727 0.000 1.080 199 L CA 0.837 55.249 54.840 -0.714 0.000 0.759 199 L CB -0.048 41.140 42.059 -1.452 0.000 0.914 199 L HN 0.113 nan 8.230 nan 0.000 0.439 200 F N -0.917 118.966 119.950 -0.113 0.000 2.746 200 F HA 0.465 4.992 4.527 0.000 0.000 0.320 200 F C 1.303 177.029 175.800 -0.123 0.000 1.097 200 F CA 0.007 57.902 58.000 -0.175 0.000 1.195 200 F CB -0.250 38.390 39.000 -0.599 0.000 1.056 200 F HN 0.052 nan 8.300 nan 0.000 0.562 201 G N 1.293 109.938 108.800 -0.257 0.000 2.693 201 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 201 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 201 G C -0.484 174.446 174.900 0.050 0.000 1.354 201 G CA -0.828 43.986 45.100 -0.476 0.000 0.873 201 G HN 0.147 nan 8.290 nan 0.000 0.562 202 L N 2.404 123.626 121.223 -0.002 0.000 2.426 202 L HA 0.354 4.694 4.340 0.000 0.000 0.271 202 L C -1.062 175.756 176.870 -0.087 0.000 1.169 202 L CA -1.308 53.531 54.840 -0.002 0.000 0.836 202 L CB 0.556 42.589 42.059 -0.043 0.000 1.112 202 L HN 0.548 nan 8.230 nan 0.000 0.465 203 P HA 0.160 nan 4.420 nan 0.000 0.278 203 P C -0.557 176.466 177.300 -0.462 0.000 1.258 203 P CA -0.582 61.944 63.100 -0.957 0.000 0.811 203 P CB 1.164 32.336 31.700 -0.880 0.000 1.063 204 Q N -0.067 119.474 119.800 -0.433 0.000 2.137 204 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 204 Q C 0.735 176.630 176.000 -0.175 0.000 0.960 204 Q CA 1.035 56.707 55.803 -0.219 0.000 0.847 204 Q CB 0.023 28.662 28.738 -0.164 0.000 0.915 204 Q HN 0.652 nan 8.270 nan 0.000 0.448 205 S N -1.563 114.013 115.700 -0.206 0.000 2.625 205 S HA 0.642 5.112 4.470 0.000 0.000 0.271 205 S C -1.039 173.476 174.600 -0.142 0.000 1.161 205 S CA -1.047 57.071 58.200 -0.137 0.000 0.820 205 S CB 1.986 65.126 63.200 -0.099 0.000 1.137 205 S HN -0.093 nan 8.310 nan 0.000 0.470 206 V N 1.672 121.531 119.914 -0.091 0.000 2.638 206 V HA 0.661 4.781 4.120 0.000 0.000 0.306 206 V C -1.048 175.007 176.094 -0.064 0.000 1.052 206 V CA -0.425 61.830 62.300 -0.074 0.000 0.885 206 V CB 1.701 33.503 31.823 -0.035 0.000 0.999 206 V HN 0.916 nan 8.190 nan 0.000 0.424 207 Q N 2.457 122.211 119.800 -0.077 0.000 2.330 207 Q HA 0.698 5.038 4.340 0.000 0.000 0.269 207 Q C -0.500 175.434 176.000 -0.110 0.000 1.022 207 Q CA -0.316 55.444 55.803 -0.070 0.000 0.796 207 Q CB 2.140 30.847 28.738 -0.051 0.000 1.271 207 Q HN 0.973 nan 8.270 nan 0.000 0.450 208 G N 2.763 111.494 108.800 -0.115 0.000 2.519 208 G HA2 0.464 4.424 3.960 0.000 0.000 0.307 208 G HA3 0.464 4.424 3.960 0.000 0.000 0.307 208 G C -1.173 173.661 174.900 -0.111 0.000 1.266 208 G CA -0.452 44.530 45.100 -0.197 0.000 0.970 208 G HN 0.529 nan 8.290 nan 0.000 0.481 209 N N 0.901 119.543 118.700 -0.097 0.000 2.549 209 N HA 0.392 5.132 4.740 0.000 0.000 0.281 209 N C -1.265 174.307 175.510 0.103 0.000 1.084 209 N CA -0.374 52.727 53.050 0.086 0.000 0.862 209 N CB 1.337 39.998 38.487 0.290 0.000 1.333 209 N HN 0.387 nan 8.380 nan 0.000 0.523 210 I N 1.872 122.479 120.570 0.063 0.000 2.465 210 I HA 0.748 4.918 4.170 0.000 0.000 0.291 210 I C -0.134 176.080 176.117 0.163 0.000 1.014 210 I CA -0.762 60.586 61.300 0.080 0.000 1.093 210 I CB 1.940 39.895 38.000 -0.076 0.000 1.267 210 I HN 0.492 nan 8.210 nan 0.000 0.431 211 A N 3.383 126.359 122.820 0.259 0.000 2.593 211 A HA 0.850 5.170 4.320 0.000 0.000 0.290 211 A C -0.879 176.790 177.584 0.142 0.000 1.126 211 A CA -0.550 51.574 52.037 0.146 0.000 0.695 211 A CB 1.947 20.968 19.000 0.035 0.000 1.290 211 A HN 0.534 nan 8.150 nan 0.000 0.414 212 T N 2.101 116.694 114.554 0.064 0.000 2.893 212 T HA 0.458 4.808 4.350 0.000 0.000 0.324 212 T C 0.544 175.253 174.700 0.016 0.000 1.082 212 T CA -0.110 62.022 62.100 0.054 0.000 0.983 212 T CB 0.065 68.953 68.868 0.033 0.000 1.005 212 T HN 0.448 nan 8.240 nan 0.000 0.475 213 L N 1.261 122.498 121.223 0.023 0.000 2.575 213 L HA 0.324 4.664 4.340 0.000 0.000 0.228 213 L C 1.327 178.193 176.870 -0.006 0.000 1.075 213 L CA -0.063 54.764 54.840 -0.023 0.000 0.867 213 L CB 0.120 42.135 42.059 -0.074 0.000 1.097 213 L HN 0.318 nan 8.230 nan 0.000 0.485 214 R N 1.469 121.978 120.500 0.015 0.000 2.489 214 R HA 0.017 4.357 4.340 0.000 0.000 0.287 214 R C -0.332 175.964 176.300 -0.006 0.000 1.053 214 R CA -0.214 55.887 56.100 0.002 0.000 1.036 214 R CB 0.275 30.572 30.300 -0.006 0.000 0.966 214 R HN -0.053 nan 8.270 nan 0.000 0.432 215 D N 1.166 121.560 120.400 -0.010 0.000 2.472 215 D HA 0.059 4.699 4.640 0.000 0.000 0.248 215 D C 1.151 177.444 176.300 -0.011 0.000 1.174 215 D CA 2.016 56.009 54.000 -0.011 0.000 0.883 215 D CB 0.435 41.230 40.800 -0.009 0.000 1.149 215 D HN 0.678 nan 8.370 nan 0.000 0.488 216 G N 2.393 111.187 108.800 -0.010 0.000 2.179 216 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 216 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 216 G C 0.546 175.441 174.900 -0.008 0.000 0.977 216 G CA 0.255 45.350 45.100 -0.009 0.000 0.641 216 G HN 0.896 nan 8.290 nan 0.000 0.533 217 A N -0.250 122.567 122.820 -0.005 0.000 2.406 217 A HA 0.637 4.957 4.320 0.000 0.000 0.243 217 A C 1.165 178.750 177.584 0.002 0.000 1.082 217 A CA 0.892 52.929 52.037 -0.000 0.000 0.786 217 A CB 0.328 19.333 19.000 0.008 0.000 1.029 217 A HN 0.247 nan 8.150 nan 0.000 0.495 218 E N -0.342 119.860 120.200 0.003 0.000 2.490 218 E HA 0.177 4.527 4.350 0.000 0.000 0.209 218 E C 0.199 176.804 176.600 0.008 0.000 0.971 218 E CA 0.448 56.849 56.400 0.002 0.000 0.988 218 E CB 0.266 29.963 29.700 -0.004 0.000 1.029 218 E HN 0.732 nan 8.360 nan 0.000 0.496 219 I N -0.657 119.923 120.570 0.018 0.000 2.828 219 I HA 0.392 4.562 4.170 0.000 0.000 0.302 219 I C -0.408 175.742 176.117 0.055 0.000 1.101 219 I CA -1.652 59.666 61.300 0.030 0.000 1.031 219 I CB 1.630 39.645 38.000 0.024 0.000 1.231 219 I HN -0.238 nan 8.210 nan 0.000 0.427 220 N N 1.618 120.364 118.700 0.078 0.000 2.356 220 N HA 0.009 4.749 4.740 0.000 0.000 0.252 220 N C -0.351 175.234 175.510 0.126 0.000 1.241 220 N CA 0.281 53.398 53.050 0.112 0.000 0.861 220 N CB 0.325 38.893 38.487 0.135 0.000 1.075 220 N HN 0.813 nan 8.380 nan 0.000 0.461 221 D N -0.577 119.914 120.400 0.152 0.000 2.556 221 D HA 0.124 4.764 4.640 0.000 0.000 0.237 221 D C -1.291 175.151 176.300 0.236 0.000 1.296 221 D CA -0.414 53.678 54.000 0.155 0.000 0.807 221 D CB -0.562 40.309 40.800 0.117 0.000 1.084 221 D HN 0.653 nan 8.370 nan 0.000 0.510 222 W N 1.252 122.558 121.300 0.010 0.000 3.132 222 W HA 0.673 5.333 4.660 0.000 0.000 0.337 222 W C -1.982 174.485 176.519 -0.086 0.000 1.082 222 W CA -0.634 56.688 57.345 -0.039 0.000 1.242 222 W CB 1.593 31.049 29.460 -0.008 0.000 1.354 222 W HN 0.041 nan 8.180 nan 0.000 0.461 223 A N 4.990 127.470 122.820 -0.568 0.000 2.381 223 A HA 0.510 4.830 4.320 0.000 0.000 0.299 223 A C -2.053 174.950 177.584 -0.968 0.000 1.049 223 A CA -0.512 51.187 52.037 -0.564 0.000 0.715 223 A CB 1.255 20.103 19.000 -0.252 0.000 1.222 223 A HN 0.677 nan 8.150 nan 0.000 0.428 224 H N 2.760 121.272 119.070 -0.930 0.000 2.860 224 H HA 0.553 5.109 4.556 0.000 0.000 0.312 224 H C -1.836 173.253 175.328 -0.399 0.000 0.995 224 H CA -0.238 55.410 56.048 -0.667 0.000 1.311 224 H CB 1.294 30.695 29.762 -0.603 0.000 1.478 224 H HN 0.393 nan 8.280 nan 0.000 0.508 225 V N 6.170 125.732 119.914 -0.587 0.000 2.448 225 V HA 0.254 4.374 4.120 0.000 0.000 0.295 225 V C -0.154 175.749 176.094 -0.318 0.000 1.025 225 V CA -0.761 61.275 62.300 -0.440 0.000 0.859 225 V CB 1.912 33.443 31.823 -0.487 0.000 0.988 225 V HN 0.447 nan 8.190 nan 0.000 0.431 226 V N 6.125 125.903 119.914 -0.226 0.000 2.459 226 V HA 0.501 4.621 4.120 0.000 0.000 0.295 226 V C -0.568 175.469 176.094 -0.094 0.000 1.029 226 V CA -0.626 61.583 62.300 -0.152 0.000 0.874 226 V CB 1.675 33.425 31.823 -0.120 0.000 0.985 226 V HN 0.570 nan 8.190 nan 0.000 0.438 227 L N 5.227 126.417 121.223 -0.056 0.000 2.287 227 L HA 0.502 4.842 4.340 0.000 0.000 0.287 227 L C 0.161 176.941 176.870 -0.149 0.000 1.022 227 L CA -0.096 54.691 54.840 -0.089 0.000 0.814 227 L CB 1.392 43.465 42.059 0.024 0.000 1.217 227 L HN 0.552 nan 8.230 nan 0.000 0.420 228 N N 3.568 122.121 118.700 -0.246 0.000 2.434 228 N HA 0.336 5.076 4.740 0.000 0.000 0.272 228 N C -1.029 174.232 175.510 -0.415 0.000 1.040 228 N CA -0.171 52.739 53.050 -0.232 0.000 0.956 228 N CB 1.276 39.669 38.487 -0.156 0.000 1.108 228 N HN 0.368 nan 8.380 nan 0.000 0.481 229 Y N 0.947 121.064 120.300 -0.304 0.000 2.598 229 Y HA 0.316 4.866 4.550 0.000 0.000 0.340 229 Y C -1.287 174.522 175.900 -0.152 0.000 1.038 229 Y CA -1.816 56.114 58.100 -0.283 0.000 1.100 229 Y CB 1.322 39.413 38.460 -0.615 0.000 1.281 229 Y HN 0.383 nan 8.280 nan 0.000 0.488 230 P HA -0.199 nan 4.420 nan 0.000 0.216 230 P C 0.319 177.668 177.300 0.082 0.000 1.153 230 P CA 2.522 65.666 63.100 0.073 0.000 0.858 230 P CB 0.268 32.022 31.700 0.090 0.000 0.789 231 A N -2.121 120.783 122.820 0.139 0.000 2.571 231 A HA 0.224 4.544 4.320 0.000 0.000 0.274 231 A C 0.254 177.945 177.584 0.178 0.000 1.196 231 A CA -0.141 51.974 52.037 0.129 0.000 0.957 231 A CB -0.391 18.674 19.000 0.108 0.000 1.150 231 A HN 0.328 nan 8.150 nan 0.000 0.539 232 H N -1.953 117.111 119.070 -0.011 0.000 2.981 232 H HA 0.578 5.134 4.556 0.000 0.000 0.327 232 H C -1.885 173.427 175.328 -0.026 0.000 1.342 232 H CA -0.952 55.060 56.048 -0.059 0.000 1.123 232 H CB 0.544 30.186 29.762 -0.200 0.000 1.851 232 H HN -0.129 nan 8.280 nan 0.000 0.531 233 K N 1.184 121.537 120.400 -0.077 0.000 2.259 233 K HA 0.572 4.892 4.320 0.000 0.000 0.249 233 K C -0.864 175.665 176.600 -0.118 0.000 0.942 233 K CA -1.066 55.146 56.287 -0.126 0.000 0.816 233 K CB 3.076 35.542 32.500 -0.056 0.000 1.155 233 K HN 0.395 nan 8.250 nan 0.000 0.428 234 V N 3.771 123.647 119.914 -0.064 0.000 2.531 234 V HA 0.470 4.591 4.120 0.000 0.000 0.301 234 V C -0.336 175.762 176.094 0.006 0.000 1.034 234 V CA -0.777 61.565 62.300 0.069 0.000 0.865 234 V CB 1.681 33.633 31.823 0.215 0.000 0.995 234 V HN 0.586 nan 8.190 nan 0.000 0.424 235 I N 6.169 126.723 120.570 -0.027 0.000 2.389 235 I HA 0.458 4.628 4.170 0.000 0.000 0.288 235 I C -0.757 175.321 176.117 -0.064 0.000 0.999 235 I CA -0.428 60.804 61.300 -0.113 0.000 1.129 235 I CB 1.596 39.516 38.000 -0.132 0.000 1.288 235 I HN 0.322 nan 8.210 nan 0.000 0.444 236 L N 6.427 127.588 121.223 -0.104 0.000 2.313 236 L HA 0.539 4.879 4.340 0.000 0.000 0.283 236 L C -0.422 176.352 176.870 -0.160 0.000 1.013 236 L CA -0.539 54.273 54.840 -0.047 0.000 0.816 236 L CB 1.309 43.443 42.059 0.126 0.000 1.236 236 L HN 0.567 nan 8.230 nan 0.000 0.419 237 H N 3.286 122.144 119.070 -0.352 0.000 2.865 237 H HA 0.576 5.132 4.556 0.000 0.000 0.362 237 H C -1.575 173.569 175.328 -0.308 0.000 1.114 237 H CA -0.513 55.258 56.048 -0.462 0.000 1.208 237 H CB 2.332 31.618 29.762 -0.794 0.000 1.727 237 H HN 0.863 nan 8.280 nan 0.000 0.534 238 C N 2.746 121.725 119.300 -0.536 0.000 2.880 238 C HA 0.823 5.283 4.460 0.000 0.000 0.320 238 C C -0.370 174.462 174.990 -0.264 0.000 1.176 238 C CA -0.811 58.125 59.018 -0.136 0.000 1.390 238 C CB 0.864 28.667 27.740 0.104 0.000 1.846 238 C HN 0.743 nan 8.230 nan 0.000 0.478 242 V N 0.723 120.926 119.914 0.481 0.000 2.443 242 V HA 0.321 4.442 4.120 0.000 0.000 0.272 242 V C 1.020 177.251 176.094 0.229 0.000 1.002 242 V CA 0.300 62.793 62.300 0.320 0.000 0.840 242 V CB 1.510 33.489 31.823 0.261 0.000 1.042 242 V HN 0.558 nan 8.190 nan 0.000 0.446 243 A N 3.126 125.901 122.820 -0.076 0.000 1.972 243 A HA 0.514 4.834 4.320 0.000 0.000 0.219 243 A C 1.190 178.665 177.584 -0.180 0.000 1.169 243 A CA 1.451 53.187 52.037 -0.503 0.000 0.635 243 A CB -0.079 18.386 19.000 -0.892 0.000 0.810 243 A HN 1.352 nan 8.150 nan 0.000 0.446 244 G N -5.596 103.157 108.800 -0.078 0.000 2.338 244 G HA2 0.537 4.497 3.960 0.000 0.000 0.295 244 G HA3 0.537 4.497 3.960 0.000 0.000 0.295 244 G C 0.478 175.365 174.900 -0.023 0.000 1.461 244 G CA 0.522 45.599 45.100 -0.039 0.000 0.817 244 G HN 1.633 nan 8.290 nan 0.000 0.556 245 G N -1.382 107.405 108.800 -0.022 0.000 2.213 245 G HA2 0.124 4.084 3.960 0.000 0.000 0.226 245 G HA3 0.124 4.084 3.960 0.000 0.000 0.226 245 G C 0.759 175.629 174.900 -0.050 0.000 0.992 245 G CA 1.107 46.191 45.100 -0.028 0.000 0.632 245 G HN 2.300 nan 8.290 nan 0.000 0.511 246 S N -0.480 115.184 115.700 -0.059 0.000 2.722 246 S HA 0.857 5.327 4.470 0.000 0.000 0.292 246 S C -0.128 174.375 174.600 -0.163 0.000 1.135 246 S CA 0.254 58.359 58.200 -0.158 0.000 1.003 246 S CB 2.330 65.434 63.200 -0.159 0.000 1.067 246 S HN 0.768 nan 8.310 nan 0.000 0.546 247 S N 0.291 115.823 115.700 -0.280 0.000 2.513 247 S HA 0.446 4.917 4.470 0.000 0.000 0.299 247 S C 0.732 175.203 174.600 -0.215 0.000 1.087 247 S CA -0.811 57.281 58.200 -0.180 0.000 1.012 247 S CB 1.794 64.918 63.200 -0.126 0.000 1.044 247 S HN 0.801 nan 8.310 nan 0.000 0.485 248 R N 1.590 122.012 120.500 -0.129 0.000 2.091 248 R HA 0.045 4.385 4.340 0.000 0.000 0.238 248 R C -0.730 175.273 176.300 -0.496 0.000 1.136 248 R CA 1.877 57.835 56.100 -0.237 0.000 0.959 248 R CB -0.159 30.063 30.300 -0.130 0.000 0.856 248 R HN 0.527 nan 8.270 nan 0.000 0.437 249 F N -1.404 118.479 119.950 -0.111 0.000 2.581 249 F HA 0.412 4.939 4.527 0.000 0.000 0.311 249 F C -0.868 174.814 175.800 -0.195 0.000 1.113 249 F CA -0.664 57.221 58.000 -0.191 0.000 0.935 249 F CB 2.616 41.505 39.000 -0.184 0.000 1.232 249 F HN -0.298 nan 8.300 nan 0.000 0.445 250 T N 3.200 117.737 114.554 -0.027 0.000 2.949 250 T HA 0.633 4.983 4.350 0.000 0.000 0.300 250 T C -1.282 173.283 174.700 -0.226 0.000 0.988 250 T CA -0.577 61.444 62.100 -0.133 0.000 0.993 250 T CB 1.368 70.169 68.868 -0.112 0.000 0.984 250 T HN 0.254 nan 8.240 nan 0.000 0.442 251 V N 4.706 124.451 119.914 -0.282 0.000 2.588 251 V HA 0.523 4.643 4.120 0.000 0.000 0.304 251 V C -0.829 175.110 176.094 -0.258 0.000 1.042 251 V CA -0.965 61.234 62.300 -0.167 0.000 0.877 251 V CB 1.795 33.630 31.823 0.021 0.000 0.996 251 V HN 0.828 nan 8.190 nan 0.000 0.425 252 H N 2.486 121.656 119.070 0.166 0.000 2.538 252 H HA 0.788 5.344 4.556 0.000 0.000 0.353 252 H C 0.210 175.602 175.328 0.106 0.000 1.109 252 H CA -0.197 55.907 56.048 0.093 0.000 1.192 252 H CB 2.456 32.229 29.762 0.018 0.000 1.555 252 H HN 0.888 nan 8.280 nan 0.000 0.518 253 G N 0.431 109.347 108.800 0.193 0.000 2.818 253 G HA2 0.230 4.190 3.960 0.000 0.000 0.286 253 G HA3 0.230 4.190 3.960 0.000 0.000 0.286 253 G C -0.114 174.842 174.900 0.094 0.000 1.364 253 G CA -0.844 44.329 45.100 0.122 0.000 0.938 253 G HN 0.541 nan 8.290 nan 0.000 0.490 254 D N -1.255 119.183 120.400 0.064 0.000 2.349 254 D HA 0.045 4.685 4.640 0.000 0.000 0.224 254 D C 1.230 177.556 176.300 0.044 0.000 1.029 254 D CA 0.594 54.622 54.000 0.047 0.000 0.879 254 D CB 0.508 41.330 40.800 0.036 0.000 0.906 254 D HN 0.388 nan 8.370 nan 0.000 0.528 255 K N -0.737 119.695 120.400 0.053 0.000 2.412 255 K HA 0.425 4.745 4.320 0.000 0.000 0.202 255 K C 0.646 177.289 176.600 0.071 0.000 1.102 255 K CA 0.217 56.535 56.287 0.051 0.000 1.027 255 K CB 1.641 34.166 32.500 0.043 0.000 0.931 255 K HN 0.201 nan 8.250 nan 0.000 0.557 256 G N -0.012 108.842 108.800 0.090 0.000 2.315 256 G HA2 0.196 4.156 3.960 0.000 0.000 0.294 256 G HA3 0.196 4.156 3.960 0.000 0.000 0.294 256 G C -1.489 173.504 174.900 0.155 0.000 1.300 256 G CA -0.694 44.480 45.100 0.124 0.000 0.843 256 G HN -0.070 nan 8.290 nan 0.000 0.527 257 S N -1.762 114.061 115.700 0.205 0.000 2.599 257 S HA 0.834 5.304 4.470 0.000 0.000 0.294 257 S C -1.097 173.611 174.600 0.179 0.000 1.094 257 S CA -0.606 57.724 58.200 0.217 0.000 0.931 257 S CB 1.984 65.383 63.200 0.331 0.000 1.093 257 S HN 1.581 nan 8.310 nan 0.000 0.488 258 V N 2.630 122.590 119.914 0.077 0.000 2.686 258 V HA 0.699 4.819 4.120 0.000 0.000 0.306 258 V C -2.011 174.093 176.094 0.017 0.000 1.065 258 V CA -0.602 61.716 62.300 0.030 0.000 0.894 258 V CB 1.439 33.245 31.823 -0.029 0.000 1.004 258 V HN 0.762 nan 8.190 nan 0.000 0.424 259 I N 5.902 126.498 120.570 0.043 0.000 2.509 259 I HA 0.626 4.796 4.170 0.000 0.000 0.293 259 I C -0.522 175.613 176.117 0.029 0.000 1.020 259 I CA -0.488 60.839 61.300 0.044 0.000 1.088 259 I CB 2.019 40.079 38.000 0.101 0.000 1.267 259 I HN 0.546 nan 8.210 nan 0.000 0.430 260 K N 4.831 125.267 120.400 0.061 0.000 2.507 260 K HA 0.743 5.063 4.320 0.000 0.000 0.253 260 K C 0.224 176.858 176.600 0.057 0.000 0.969 260 K CA -0.270 56.062 56.287 0.076 0.000 0.908 260 K CB 1.387 33.985 32.500 0.164 0.000 1.127 260 K HN 0.631 nan 8.250 nan 0.000 0.437 261 A N 4.545 127.382 122.820 0.028 0.000 1.841 261 A HA -0.020 4.300 4.320 0.000 0.000 0.214 261 A C 0.962 178.555 177.584 0.016 0.000 1.195 261 A CA 1.006 53.050 52.037 0.010 0.000 0.611 261 A CB -0.255 18.750 19.000 0.009 0.000 0.835 261 A HN 0.650 nan 8.150 nan 0.000 0.443 262 R N -0.350 120.169 120.500 0.032 0.000 2.457 262 R HA 0.533 4.873 4.340 0.000 0.000 0.284 262 R C -0.225 176.114 176.300 0.064 0.000 1.024 262 R CA 0.045 56.170 56.100 0.042 0.000 1.025 262 R CB 0.901 31.223 30.300 0.036 0.000 1.063 262 R HN 0.400 nan 8.270 nan 0.000 0.493 263 A N 2.669 125.537 122.820 0.079 0.000 2.304 263 A HA 0.091 4.411 4.320 0.000 0.000 0.271 263 A C -0.335 177.307 177.584 0.098 0.000 1.091 263 A CA -0.513 51.595 52.037 0.118 0.000 0.812 263 A CB 0.432 19.543 19.000 0.185 0.000 1.056 263 A HN 0.903 nan 8.150 nan 0.000 0.489 264 D N 0.417 120.886 120.400 0.116 0.000 2.571 264 D HA -0.050 4.590 4.640 0.000 0.000 0.231 264 D C -0.024 176.279 176.300 0.005 0.000 1.133 264 D CA 0.371 54.402 54.000 0.052 0.000 0.862 264 D CB 0.648 41.487 40.800 0.065 0.000 1.179 264 D HN 0.408 nan 8.370 nan 0.000 0.474 265 Q N 2.643 122.415 119.800 -0.048 0.000 2.222 265 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 265 Q C 1.332 177.256 176.000 -0.126 0.000 0.877 265 Q CA 0.130 55.899 55.803 -0.057 0.000 0.958 265 Q CB 0.485 29.200 28.738 -0.038 0.000 1.075 265 Q HN 0.633 nan 8.270 nan 0.000 0.483 266 Q N 0.534 120.199 119.800 -0.226 0.000 2.124 266 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 266 Q C 1.796 177.719 176.000 -0.127 0.000 0.977 266 Q CA 1.246 56.806 55.803 -0.405 0.000 0.850 266 Q CB 0.122 28.518 28.738 -0.569 0.000 0.901 266 Q HN 0.448 nan 8.270 nan 0.000 0.429 267 E N 0.471 120.648 120.200 -0.037 0.000 2.077 267 E HA -0.193 4.157 4.350 0.000 0.000 0.193 267 E C 2.066 178.666 176.600 0.001 0.000 0.989 267 E CA 1.483 57.895 56.400 0.020 0.000 0.800 267 E CB 0.053 29.819 29.700 0.109 0.000 0.746 267 E HN 0.342 nan 8.360 nan 0.000 0.452 268 S N 0.018 115.726 115.700 0.012 0.000 2.402 268 S HA -0.198 4.272 4.470 0.000 0.000 0.229 268 S C 1.957 176.575 174.600 0.029 0.000 1.021 268 S CA 1.044 59.261 58.200 0.027 0.000 0.974 268 S CB -0.256 62.960 63.200 0.028 0.000 0.800 268 S HN 0.312 nan 8.310 nan 0.000 0.484 269 Q N 0.874 120.695 119.800 0.035 0.000 2.046 269 Q HA 0.074 4.414 4.340 0.000 0.000 0.200 269 Q C 2.343 178.412 176.000 0.115 0.000 0.975 269 Q CA 1.545 57.411 55.803 0.105 0.000 0.836 269 Q CB -0.452 28.391 28.738 0.176 0.000 0.896 269 Q HN 0.542 nan 8.270 nan 0.000 0.428 270 L N 0.439 121.719 121.223 0.095 0.000 2.046 270 L HA -0.221 4.119 4.340 0.000 0.000 0.208 270 L C 2.344 179.136 176.870 -0.130 0.000 1.077 270 L CA 0.939 55.735 54.840 -0.072 0.000 0.747 270 L CB -0.439 41.420 42.059 -0.333 0.000 0.896 270 L HN 0.276 nan 8.230 nan 0.000 0.432 271 L N -0.323 120.850 121.223 -0.083 0.000 2.083 271 L HA -0.201 4.139 4.340 0.000 0.000 0.209 271 L C 2.678 179.556 176.870 0.014 0.000 1.083 271 L CA 1.213 56.050 54.840 -0.005 0.000 0.752 271 L CB -0.601 41.500 42.059 0.070 0.000 0.899 271 L HN 0.256 nan 8.230 nan 0.000 0.433 272 A N -0.747 122.084 122.820 0.019 0.000 2.167 272 A HA 0.195 4.516 4.320 0.000 0.000 0.214 272 A C 1.719 179.310 177.584 0.013 0.000 1.151 272 A CA 0.899 52.951 52.037 0.026 0.000 0.735 272 A CB -0.409 18.613 19.000 0.036 0.000 0.802 272 A HN 0.560 nan 8.150 nan 0.000 0.467 273 G N -1.569 107.227 108.800 -0.008 0.000 2.131 273 G HA2 -0.174 3.786 3.960 0.000 0.000 0.223 273 G HA3 -0.174 3.786 3.960 0.000 0.000 0.223 273 G C 0.140 175.028 174.900 -0.019 0.000 0.990 273 G CA 0.017 45.101 45.100 -0.026 0.000 0.671 273 G HN 0.733 nan 8.290 nan 0.000 0.521 274 V N 0.784 120.710 119.914 0.020 0.000 2.655 274 V HA 0.306 4.426 4.120 0.000 0.000 0.300 274 V C 1.369 177.434 176.094 -0.048 0.000 1.044 274 V CA -0.241 62.084 62.300 0.042 0.000 1.095 274 V CB 1.661 33.579 31.823 0.159 0.000 0.952 274 V HN 0.277 nan 8.190 nan 0.000 0.485 275 V N 7.824 127.680 119.914 -0.095 0.000 2.508 275 V HA 0.171 4.291 4.120 0.000 0.000 0.281 275 V C -2.038 173.788 176.094 -0.446 0.000 1.041 275 V CA -1.432 60.735 62.300 -0.222 0.000 1.016 275 V CB 0.976 32.705 31.823 -0.157 0.000 0.984 275 V HN 0.803 nan 8.190 nan 0.000 0.478 276 P HA 0.213 nan 4.420 nan 0.000 0.265 276 P C 0.924 177.633 177.300 -0.985 0.000 1.193 276 P CA 1.262 63.366 63.100 -1.660 0.000 0.765 276 P CB 0.613 31.552 31.700 -1.269 0.000 0.823 277 G N 1.580 109.755 108.800 -1.041 0.000 2.176 277 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 277 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 277 G C 0.397 175.259 174.900 -0.064 0.000 0.979 277 G CA 0.269 45.207 45.100 -0.270 0.000 0.641 277 G HN 0.757 nan 8.290 nan 0.000 0.530 278 S N -0.093 115.582 115.700 -0.041 0.000 2.645 278 S HA 0.762 5.232 4.470 0.000 0.000 0.266 278 S C 1.942 176.615 174.600 0.122 0.000 1.258 278 S CA 0.503 58.723 58.200 0.033 0.000 0.990 278 S CB 1.528 64.737 63.200 0.015 0.000 0.967 278 S HN 1.752 nan 8.310 nan 0.000 0.556 279 A N 0.793 123.662 122.820 0.083 0.000 1.909 279 A HA -0.253 4.067 4.320 0.000 0.000 0.221 279 A C 1.674 179.323 177.584 0.108 0.000 1.223 279 A CA 2.586 54.673 52.037 0.083 0.000 0.658 279 A CB -1.440 17.592 19.000 0.054 0.000 0.831 279 A HN 0.944 nan 8.150 nan 0.000 0.462 280 D N -2.471 118.002 120.400 0.122 0.000 2.340 280 D HA 0.029 4.669 4.640 0.000 0.000 0.217 280 D C 0.294 176.684 176.300 0.151 0.000 1.081 280 D CA -0.541 53.524 54.000 0.109 0.000 0.842 280 D CB -0.131 40.716 40.800 0.078 0.000 0.934 280 D HN 0.554 nan 8.370 nan 0.000 0.511 281 W N 0.880 122.188 121.300 0.013 0.000 2.397 281 W HA 0.244 4.905 4.660 0.000 0.000 0.327 281 W C 0.970 177.507 176.519 0.030 0.000 1.421 281 W CA 1.070 58.425 57.345 0.016 0.000 1.288 281 W CB 0.315 29.782 29.460 0.012 0.000 1.312 281 W HN 0.304 nan 8.180 nan 0.000 0.559 282 G N 3.627 112.049 108.800 -0.630 0.000 2.168 282 G HA2 -0.301 3.659 3.960 0.000 0.000 0.263 282 G HA3 -0.301 3.659 3.960 0.000 0.000 0.263 282 G C 0.301 175.084 174.900 -0.195 0.000 0.977 282 G CA -0.017 44.768 45.100 -0.524 0.000 0.659 282 G HN 0.569 nan 8.290 nan 0.000 0.533 283 Q N 0.603 120.340 119.800 -0.105 0.000 2.352 283 Q HA 0.422 4.762 4.340 0.000 0.000 0.260 283 Q C -0.661 175.315 176.000 -0.041 0.000 0.976 283 Q CA 0.250 56.029 55.803 -0.040 0.000 0.881 283 Q CB 1.428 30.165 28.738 -0.003 0.000 1.235 283 Q HN 0.375 nan 8.270 nan 0.000 0.419 284 D N 1.742 122.130 120.400 -0.021 0.000 2.421 284 D HA 0.055 4.695 4.640 0.000 0.000 0.254 284 D C -0.377 175.921 176.300 -0.002 0.000 1.238 284 D CA -0.374 53.620 54.000 -0.011 0.000 0.919 284 D CB 0.759 41.556 40.800 -0.005 0.000 1.152 284 D HN 0.446 nan 8.370 nan 0.000 0.552 285 D N 1.567 121.967 120.400 0.000 0.000 2.328 285 D HA -0.029 4.611 4.640 0.000 0.000 0.226 285 D C 0.057 176.357 176.300 0.001 0.000 1.066 285 D CA -0.289 53.712 54.000 0.002 0.000 0.861 285 D CB 0.026 40.828 40.800 0.004 0.000 0.912 285 D HN 0.207 nan 8.370 nan 0.000 0.521 286 D N 2.005 122.407 120.400 0.003 0.000 2.380 286 D HA 0.181 4.822 4.640 0.000 0.000 0.230 286 D C -2.287 174.013 176.300 -0.001 0.000 1.154 286 D CA -2.050 51.952 54.000 0.004 0.000 0.859 286 D CB 1.307 42.114 40.800 0.013 0.000 1.045 286 D HN -0.012 nan 8.370 nan 0.000 0.495 287 P HA 0.120 nan 4.420 nan 0.000 0.274 287 P C -0.391 176.887 177.300 -0.036 0.000 1.256 287 P CA -0.474 62.611 63.100 -0.025 0.000 0.795 287 P CB 1.003 32.684 31.700 -0.032 0.000 1.038 288 L N 0.663 121.853 121.223 -0.055 0.000 2.305 288 L HA 0.280 4.620 4.340 0.000 0.000 0.281 288 L C 0.226 177.014 176.870 -0.137 0.000 1.085 288 L CA -0.804 53.991 54.840 -0.075 0.000 0.813 288 L CB 0.969 42.978 42.059 -0.082 0.000 1.157 288 L HN 0.081 nan 8.230 nan 0.000 0.436 289 V N 5.405 125.232 119.914 -0.145 0.000 2.350 289 V HA 0.384 4.504 4.120 0.000 0.000 0.276 289 V C 0.184 176.071 176.094 -0.345 0.000 1.028 289 V CA -0.247 61.897 62.300 -0.260 0.000 0.860 289 V CB 1.261 32.965 31.823 -0.197 0.000 0.990 289 V HN 0.490 nan 8.190 nan 0.000 0.453 290 I N 5.418 125.662 120.570 -0.543 0.000 2.354 290 I HA 0.441 4.611 4.170 0.000 0.000 0.292 290 I C -1.011 174.832 176.117 -0.456 0.000 0.989 290 I CA -0.629 60.392 61.300 -0.465 0.000 1.188 290 I CB 1.421 39.077 38.000 -0.573 0.000 1.342 290 I HN 0.464 nan 8.210 nan 0.000 0.457 291 Y N 4.055 124.331 120.300 -0.040 0.000 2.331 291 Y HA 0.273 4.823 4.550 0.000 0.000 0.338 291 Y C 0.218 176.156 175.900 0.063 0.000 0.976 291 Y CA -0.954 57.163 58.100 0.029 0.000 1.137 291 Y CB 0.912 39.390 38.460 0.030 0.000 1.172 291 Y HN 0.599 nan 8.280 nan 0.000 0.478 292 D N 0.868 121.394 120.400 0.211 0.000 2.529 292 D HA 0.392 5.032 4.640 0.000 0.000 0.273 292 D C 1.105 177.479 176.300 0.123 0.000 1.197 292 D CA -0.506 53.586 54.000 0.153 0.000 1.070 292 D CB 0.519 41.393 40.800 0.124 0.000 1.134 292 D HN 0.453 nan 8.370 nan 0.000 0.590 293 A N -0.522 122.347 122.820 0.082 0.000 2.186 293 A HA -0.104 4.216 4.320 0.000 0.000 0.219 293 A C 1.828 179.444 177.584 0.053 0.000 1.159 293 A CA 1.819 53.891 52.037 0.058 0.000 0.680 293 A CB -1.119 17.905 19.000 0.040 0.000 0.787 293 A HN 0.568 nan 8.150 nan 0.000 0.467 294 S N -1.055 114.683 115.700 0.064 0.000 2.575 294 S HA 0.298 4.768 4.470 0.000 0.000 0.215 294 S C 0.849 175.493 174.600 0.074 0.000 0.966 294 S CA 0.465 58.698 58.200 0.055 0.000 0.911 294 S CB -0.658 62.569 63.200 0.046 0.000 0.780 294 S HN 0.844 nan 8.310 nan 0.000 0.514 295 L N -1.401 119.885 121.223 0.105 0.000 4.884 295 L HA -0.240 4.101 4.340 0.000 0.000 0.430 295 L C 0.079 177.086 176.870 0.228 0.000 1.087 295 L CA 0.802 55.725 54.840 0.138 0.000 1.033 295 L CB -2.272 39.825 42.059 0.064 0.000 2.030 295 L HN 0.493 nan 8.230 nan 0.000 0.762 296 Q N 0.179 120.087 119.800 0.181 0.000 2.222 296 Q HA 0.740 5.080 4.340 0.000 0.000 0.252 296 Q C 0.229 176.292 176.000 0.104 0.000 0.926 296 Q CA 0.254 56.146 55.803 0.148 0.000 0.899 296 Q CB 2.128 30.916 28.738 0.083 0.000 1.250 296 Q HN 0.319 nan 8.270 nan 0.000 0.441 297 A N 2.410 125.207 122.820 -0.038 0.000 2.320 297 A HA 0.638 4.958 4.320 0.000 0.000 0.334 297 A C -1.030 176.495 177.584 -0.098 0.000 1.147 297 A CA -0.565 51.285 52.037 -0.311 0.000 0.820 297 A CB 0.803 19.352 19.000 -0.750 0.000 1.218 297 A HN 0.857 nan 8.150 nan 0.000 0.482 298 H N -0.396 118.541 119.070 -0.221 0.000 2.961 298 H HA 0.781 5.338 4.556 0.000 0.000 0.371 298 H C -0.757 174.489 175.328 -0.137 0.000 1.190 298 H CA -0.308 55.659 56.048 -0.135 0.000 1.138 298 H CB 1.368 31.078 29.762 -0.088 0.000 1.816 298 H HN 0.804 nan 8.280 nan 0.000 0.551 299 A N 1.652 124.428 122.820 -0.073 0.000 2.293 299 A HA 0.450 4.770 4.320 0.000 0.000 0.302 299 A C -0.284 177.272 177.584 -0.047 0.000 1.119 299 A CA -0.717 51.251 52.037 -0.114 0.000 0.823 299 A CB 1.172 20.136 19.000 -0.061 0.000 1.097 299 A HN 0.757 nan 8.150 nan 0.000 0.491 300 Q N 0.910 120.665 119.800 -0.075 0.000 2.263 300 Q HA 0.552 4.892 4.340 0.000 0.000 0.266 300 Q C -0.503 175.478 176.000 -0.032 0.000 1.002 300 Q CA -0.703 55.082 55.803 -0.030 0.000 0.790 300 Q CB 1.756 30.469 28.738 -0.042 0.000 1.272 300 Q HN 1.200 nan 8.270 nan 0.000 0.435 301 A N 2.798 125.609 122.820 -0.015 0.000 2.587 301 A HA 0.167 4.487 4.320 0.000 0.000 0.235 301 A C -0.064 177.509 177.584 -0.018 0.000 1.044 301 A CA 0.552 52.581 52.037 -0.014 0.000 0.754 301 A CB 0.149 19.146 19.000 -0.006 0.000 0.968 301 A HN 0.694 nan 8.150 nan 0.000 0.509 302 T N 5.577 120.122 114.554 -0.015 0.000 2.817 302 T HA 0.494 4.844 4.350 0.000 0.000 0.293 302 T C -2.078 172.617 174.700 -0.008 0.000 0.964 302 T CA -0.602 61.490 62.100 -0.014 0.000 1.085 302 T CB 0.853 69.719 68.868 -0.003 0.000 0.921 302 T HN 0.663 nan 8.240 nan 0.000 0.502 303 P HA 0.091 nan 4.420 nan 0.000 0.272 303 P C -0.378 176.928 177.300 0.009 0.000 1.223 303 P CA -0.582 62.518 63.100 -0.000 0.000 0.784 303 P CB 0.603 32.300 31.700 -0.005 0.000 0.923 304 Q N 0.659 120.469 119.800 0.015 0.000 2.394 304 Q HA 0.540 4.880 4.340 0.000 0.000 0.248 304 Q C 0.189 176.203 176.000 0.023 0.000 0.992 304 Q CA -0.693 55.114 55.803 0.007 0.000 0.888 304 Q CB 0.318 29.065 28.738 0.016 0.000 1.257 304 Q HN 0.519 nan 8.270 nan 0.000 0.462 305 G N 0.458 109.248 108.800 -0.017 0.000 2.471 305 G HA2 0.479 4.439 3.960 0.000 0.000 0.332 305 G HA3 0.479 4.439 3.960 0.000 0.000 0.332 305 G C -1.389 173.505 174.900 -0.011 0.000 1.176 305 G CA -0.437 44.679 45.100 0.026 0.000 0.949 305 G HN 0.703 nan 8.290 nan 0.000 0.488 306 D N -0.696 119.783 120.400 0.132 0.000 2.312 306 D HA 0.031 4.671 4.640 0.000 0.000 0.229 306 D C 1.113 177.589 176.300 0.293 0.000 1.337 306 D CA -0.495 53.643 54.000 0.230 0.000 0.964 306 D CB 0.937 41.898 40.800 0.269 0.000 1.456 306 D HN 0.468 nan 8.370 nan 0.000 0.547 307 Q N 1.880 121.895 119.800 0.358 0.000 2.500 307 Q HA -0.030 4.310 4.340 0.000 0.000 0.213 307 Q C 1.038 177.189 176.000 0.252 0.000 0.974 307 Q CA 0.498 56.508 55.803 0.345 0.000 0.918 307 Q CB 0.126 29.079 28.738 0.357 0.000 0.980 307 Q HN 0.309 nan 8.270 nan 0.000 0.505 308 R N 0.388 121.068 120.500 0.301 0.000 2.200 308 R HA -0.106 4.234 4.340 0.000 0.000 0.234 308 R C 2.124 178.424 176.300 -0.000 0.000 1.127 308 R CA 1.145 57.370 56.100 0.209 0.000 0.989 308 R CB -0.083 30.308 30.300 0.151 0.000 0.869 308 R HN 0.338 nan 8.270 nan 0.000 0.459 309 Q N -0.186 119.459 119.800 -0.259 0.000 2.152 309 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 309 Q C 1.716 177.220 176.000 -0.826 0.000 0.985 309 Q CA 1.584 56.982 55.803 -0.675 0.000 0.863 309 Q CB -0.424 27.491 28.738 -1.371 0.000 0.904 309 Q HN 0.479 nan 8.270 nan 0.000 0.422 310 Y N 0.177 119.905 120.300 -0.954 0.000 2.081 310 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 310 Y C 0.660 176.367 175.900 -0.322 0.000 1.163 310 Y CA 1.187 58.911 58.100 -0.627 0.000 1.135 310 Y CB -0.332 37.937 38.460 -0.319 0.000 0.970 310 Y HN 0.012 nan 8.280 nan 0.000 0.498 314 I N 1.237 121.637 120.570 -0.284 0.000 2.252 314 I HA -0.207 3.963 4.170 0.000 0.000 0.245 314 I C 2.594 178.638 176.117 -0.121 0.000 1.102 314 I CA 1.650 62.804 61.300 -0.244 0.000 1.385 314 I CB -0.789 37.032 38.000 -0.298 0.000 1.064 314 I HN 0.380 nan 8.210 nan 0.000 0.414 315 R N 1.089 121.547 120.500 -0.070 0.000 2.080 315 R HA -0.215 4.126 4.340 0.000 0.000 0.236 315 R C 1.812 178.073 176.300 -0.065 0.000 1.137 315 R CA 2.169 58.242 56.100 -0.046 0.000 0.943 315 R CB -0.166 30.122 30.300 -0.020 0.000 0.846 315 R HN 0.273 nan 8.270 nan 0.000 0.431 316 D N 0.303 120.664 120.400 -0.066 0.000 2.144 316 D HA -0.125 4.515 4.640 0.000 0.000 0.199 316 D C 1.744 178.007 176.300 -0.061 0.000 0.984 316 D CA 1.470 55.437 54.000 -0.056 0.000 0.834 316 D CB -0.289 40.483 40.800 -0.048 0.000 0.955 316 D HN 0.422 nan 8.370 nan 0.000 0.465 317 A N 0.722 123.495 122.820 -0.079 0.000 1.877 317 A HA -0.109 4.211 4.320 0.000 0.000 0.216 317 A C 2.332 179.854 177.584 -0.103 0.000 1.186 317 A CA 0.850 52.839 52.037 -0.079 0.000 0.620 317 A CB -0.797 18.149 19.000 -0.090 0.000 0.822 317 A HN 0.219 nan 8.150 nan 0.000 0.443 318 L N -1.076 120.060 121.223 -0.145 0.000 2.265 318 L HA -0.132 4.208 4.340 0.000 0.000 0.215 318 L C 1.949 178.743 176.870 -0.127 0.000 1.117 318 L CA 1.251 55.961 54.840 -0.216 0.000 0.782 318 L CB -0.282 41.624 42.059 -0.255 0.000 0.914 318 L HN 0.356 nan 8.230 nan 0.000 0.441 319 K N -0.189 120.163 120.400 -0.079 0.000 2.404 319 K HA 0.157 4.477 4.320 0.000 0.000 0.194 319 K C 1.158 177.739 176.600 -0.032 0.000 1.023 319 K CA 0.509 56.768 56.287 -0.046 0.000 1.094 319 K CB 0.375 32.854 32.500 -0.036 0.000 0.841 319 K HN 0.312 nan 8.250 nan 0.000 0.523 320 G N 1.876 110.653 108.800 -0.038 0.000 2.160 320 G HA2 -0.331 3.629 3.960 0.000 0.000 0.251 320 G HA3 -0.331 3.629 3.960 0.000 0.000 0.251 320 G C 0.569 175.459 174.900 -0.015 0.000 1.008 320 G CA 0.482 45.569 45.100 -0.021 0.000 0.724 320 G HN 0.422 nan 8.290 nan 0.000 0.514 321 Q N -0.770 119.018 119.800 -0.021 0.000 2.302 321 Q HA 0.410 4.750 4.340 0.000 0.000 0.202 321 Q C 1.512 177.507 176.000 -0.009 0.000 0.936 321 Q CA 1.292 57.087 55.803 -0.014 0.000 0.886 321 Q CB 0.377 29.105 28.738 -0.017 0.000 0.986 321 Q HN 0.980 nan 8.270 nan 0.000 0.487 322 I N -5.198 115.364 120.570 -0.013 0.000 3.181 322 I HA 0.725 4.895 4.170 0.000 0.000 0.311 322 I C -1.236 174.875 176.117 -0.009 0.000 1.287 322 I CA -1.620 59.678 61.300 -0.005 0.000 0.958 322 I CB 1.412 39.412 38.000 -0.001 0.000 1.294 322 I HN -0.254 nan 8.210 nan 0.000 0.467 323 A N 2.032 124.853 122.820 0.001 0.000 2.313 323 A HA 0.321 4.641 4.320 0.000 0.000 0.261 323 A C 0.147 177.726 177.584 -0.009 0.000 1.090 323 A CA -0.298 51.738 52.037 -0.002 0.000 0.807 323 A CB 0.108 19.111 19.000 0.005 0.000 1.055 323 A HN 0.839 nan 8.150 nan 0.000 0.492 324 N N 1.192 119.884 118.700 -0.012 0.000 2.294 324 N HA -0.024 4.716 4.740 0.000 0.000 0.263 324 N C -1.240 174.268 175.510 -0.004 0.000 1.281 324 N CA -0.984 52.053 53.050 -0.022 0.000 0.846 324 N CB 0.716 39.200 38.487 -0.006 0.000 1.061 324 N HN 0.338 nan 8.380 nan 0.000 0.478 325 P HA -0.072 nan 4.420 nan 0.000 0.221 325 P C -0.187 177.175 177.300 0.103 0.000 1.150 325 P CA 0.843 63.976 63.100 0.055 0.000 0.800 325 P CB 0.476 32.196 31.700 0.034 0.000 0.787 326 V N 2.817 122.782 119.914 0.085 0.000 2.383 326 V HA 0.238 4.358 4.120 0.000 0.000 0.264 326 V C -2.406 173.731 176.094 0.071 0.000 1.001 326 V CA -1.966 60.411 62.300 0.130 0.000 0.828 326 V CB 1.279 33.274 31.823 0.288 0.000 1.069 326 V HN 0.035 nan 8.190 nan 0.000 0.451 327 P HA 0.142 nan 4.420 nan 0.000 0.269 327 P C -1.884 175.423 177.300 0.012 0.000 1.209 327 P CA -1.105 62.009 63.100 0.022 0.000 0.776 327 P CB 0.794 32.506 31.700 0.021 0.000 0.876 328 P HA -0.152 nan 4.420 nan 0.000 0.218 328 P C 1.573 178.915 177.300 0.069 0.000 1.146 328 P CA 0.898 63.964 63.100 -0.057 0.000 0.813 328 P CB -0.036 31.656 31.700 -0.013 0.000 0.778 329 V N 0.452 120.415 119.914 0.080 0.000 2.594 329 V HA -0.196 3.924 4.120 0.000 0.000 0.253 329 V C 2.313 178.448 176.094 0.068 0.000 1.069 329 V CA 1.860 64.214 62.300 0.089 0.000 1.082 329 V CB -0.998 30.861 31.823 0.061 0.000 0.680 329 V HN 0.069 nan 8.190 nan 0.000 0.469 330 E N -0.143 120.082 120.200 0.042 0.000 2.152 330 E HA -0.091 4.259 4.350 0.000 0.000 0.192 330 E C 2.243 178.850 176.600 0.012 0.000 0.983 330 E CA 1.116 57.522 56.400 0.009 0.000 0.818 330 E CB -0.263 29.434 29.700 -0.005 0.000 0.758 330 E HN 0.693 nan 8.360 nan 0.000 0.467 331 A N 0.899 123.772 122.820 0.088 0.000 1.968 331 A HA -0.110 4.210 4.320 0.000 0.000 0.217 331 A C 2.087 179.811 177.584 0.233 0.000 1.169 331 A CA 0.647 52.812 52.037 0.214 0.000 0.638 331 A CB -0.320 18.744 19.000 0.107 0.000 0.812 331 A HN 0.212 nan 8.150 nan 0.000 0.446 332 L N -0.268 121.091 121.223 0.227 0.000 2.093 332 L HA -0.020 4.321 4.340 0.000 0.000 0.208 332 L C 2.632 179.567 176.870 0.108 0.000 1.085 332 L CA 1.983 56.947 54.840 0.206 0.000 0.755 332 L CB -0.595 41.574 42.059 0.183 0.000 0.904 332 L HN 0.324 nan 8.230 nan 0.000 0.435 333 A N -0.990 121.870 122.820 0.066 0.000 1.902 333 A HA -0.019 4.301 4.320 0.000 0.000 0.217 333 A C 1.414 179.003 177.584 0.008 0.000 1.181 333 A CA 1.221 53.272 52.037 0.023 0.000 0.623 333 A CB -0.941 18.056 19.000 -0.004 0.000 0.818 333 A HN 0.210 nan 8.150 nan 0.000 0.443 337 V N 0.818 120.766 119.914 0.058 0.000 2.379 337 V HA -0.149 3.971 4.120 0.000 0.000 0.245 337 V C 2.392 178.594 176.094 0.180 0.000 1.044 337 V CA 2.120 64.472 62.300 0.087 0.000 1.036 337 V CB -0.540 31.326 31.823 0.071 0.000 0.664 337 V HN 0.546 nan 8.190 nan 0.000 0.453 338 L N 0.277 121.589 121.223 0.149 0.000 2.012 338 L HA -0.195 4.145 4.340 0.000 0.000 0.210 338 L C 2.429 179.513 176.870 0.358 0.000 1.073 338 L CA 2.052 57.026 54.840 0.224 0.000 0.748 338 L CB -0.569 41.465 42.059 -0.041 0.000 0.891 338 L HN 0.359 nan 8.230 nan 0.000 0.431 339 E N -0.988 119.338 120.200 0.209 0.000 2.152 339 E HA -0.145 4.205 4.350 0.000 0.000 0.192 339 E C 2.143 178.829 176.600 0.143 0.000 0.983 339 E CA 0.831 57.338 56.400 0.180 0.000 0.818 339 E CB -0.211 29.562 29.700 0.120 0.000 0.758 339 E HN 0.636 nan 8.360 nan 0.000 0.467 340 A N 1.540 124.433 122.820 0.121 0.000 1.898 340 A HA -0.084 4.236 4.320 0.000 0.000 0.216 340 A C 2.387 180.009 177.584 0.063 0.000 1.181 340 A CA 1.544 53.624 52.037 0.072 0.000 0.620 340 A CB -0.519 18.510 19.000 0.047 0.000 0.819 340 A HN 0.283 nan 8.150 nan 0.000 0.442 341 A N -0.522 122.365 122.820 0.112 0.000 1.902 341 A HA 0.003 4.323 4.320 0.000 0.000 0.217 341 A C 2.224 179.776 177.584 -0.054 0.000 1.181 341 A CA 1.782 53.817 52.037 -0.003 0.000 0.623 341 A CB -0.902 18.092 19.000 -0.009 0.000 0.818 341 A HN 0.375 nan 8.150 nan 0.000 0.443 342 V N 0.026 119.987 119.914 0.079 0.000 2.295 342 V HA -0.263 3.857 4.120 0.000 0.000 0.246 342 V C 2.636 178.745 176.094 0.026 0.000 1.049 342 V CA 2.180 64.516 62.300 0.059 0.000 1.024 342 V CB -0.815 31.108 31.823 0.167 0.000 0.648 342 V HN 0.512 nan 8.190 nan 0.000 0.447 343 R N -0.269 120.254 120.500 0.038 0.000 2.091 343 R HA -0.173 4.167 4.340 0.000 0.000 0.238 343 R C 2.691 178.991 176.300 0.000 0.000 1.136 343 R CA 1.717 57.829 56.100 0.020 0.000 0.959 343 R CB -0.608 29.706 30.300 0.023 0.000 0.856 343 R HN 0.484 nan 8.270 nan 0.000 0.437 344 S N 0.268 115.961 115.700 -0.012 0.000 2.356 344 S HA -0.150 4.320 4.470 0.000 0.000 0.223 344 S C 2.036 176.618 174.600 -0.029 0.000 1.032 344 S CA 1.323 59.508 58.200 -0.026 0.000 1.005 344 S CB -0.117 63.056 63.200 -0.044 0.000 0.867 344 S HN 0.464 nan 8.310 nan 0.000 0.449 345 A N 0.918 123.710 122.820 -0.046 0.000 1.933 345 A HA -0.105 4.215 4.320 0.000 0.000 0.218 345 A C 1.952 179.528 177.584 -0.013 0.000 1.175 345 A CA 1.728 53.743 52.037 -0.037 0.000 0.628 345 A CB -0.627 18.332 19.000 -0.068 0.000 0.814 345 A HN 0.720 nan 8.150 nan 0.000 0.444 346 E N -0.034 120.161 120.200 -0.008 0.000 2.112 346 E HA -0.099 4.251 4.350 0.000 0.000 0.190 346 E C 2.222 178.821 176.600 -0.002 0.000 0.979 346 E CA 1.308 57.707 56.400 -0.001 0.000 0.814 346 E CB -0.117 29.585 29.700 0.005 0.000 0.762 346 E HN 0.767 nan 8.360 nan 0.000 0.460 347 S N -0.220 115.478 115.700 -0.003 0.000 2.503 347 S HA 0.257 4.727 4.470 0.000 0.000 0.217 347 S C 1.124 175.722 174.600 -0.004 0.000 0.999 347 S CA 0.133 58.331 58.200 -0.003 0.000 0.914 347 S CB 0.243 63.442 63.200 -0.002 0.000 0.782 347 S HN 0.358 nan 8.310 nan 0.000 0.520 351 Q N 1.549 121.331 119.800 -0.029 0.000 2.351 351 Q HA 0.778 5.118 4.340 0.000 0.000 0.273 351 Q C -0.201 175.779 176.000 -0.032 0.000 1.077 351 Q CA -0.608 55.181 55.803 -0.023 0.000 0.843 351 Q CB 2.686 31.417 28.738 -0.011 0.000 1.367 351 Q HN 0.989 nan 8.270 nan 0.000 0.449 352 T N -2.332 112.206 114.554 -0.026 0.000 2.937 352 T HA 0.712 5.062 4.350 0.000 0.000 0.283 352 T C 0.260 174.947 174.700 -0.021 0.000 1.012 352 T CA -0.848 61.232 62.100 -0.033 0.000 0.997 352 T CB 0.638 69.488 68.868 -0.030 0.000 1.136 352 T HN 0.371 nan 8.240 nan 0.000 0.551 353 L N 1.264 122.473 121.223 -0.024 0.000 2.326 353 L HA 0.360 4.700 4.340 0.000 0.000 0.278 353 L C 0.155 177.025 176.870 -0.001 0.000 1.092 353 L CA -0.720 54.115 54.840 -0.009 0.000 0.810 353 L CB 0.677 42.727 42.059 -0.016 0.000 1.153 353 L HN 0.739 nan 8.230 nan 0.000 0.439 354 D N 4.387 124.793 120.400 0.010 0.000 2.619 354 D HA 0.351 4.991 4.640 0.000 0.000 0.224 354 D C -0.761 175.548 176.300 0.015 0.000 1.133 354 D CA 0.163 54.170 54.000 0.012 0.000 1.017 354 D CB -0.212 40.598 40.800 0.017 0.000 1.077 354 D HN 0.266 nan 8.370 nan 0.000 0.503 355 L N 1.278 122.508 121.223 0.010 0.000 2.386 355 L HA 0.363 4.703 4.340 0.000 0.000 0.271 355 L C 0.679 177.556 176.870 0.011 0.000 0.993 355 L CA -1.032 53.817 54.840 0.014 0.000 0.819 355 L CB 1.995 44.061 42.059 0.012 0.000 1.294 355 L HN 0.115 nan 8.230 nan 0.000 0.414 356 S N -0.113 115.596 115.700 0.014 0.000 2.589 356 S HA 0.087 4.557 4.470 0.000 0.000 0.265 356 S C 0.587 175.194 174.600 0.012 0.000 1.342 356 S CA -0.548 57.659 58.200 0.012 0.000 1.005 356 S CB 0.885 64.094 63.200 0.015 0.000 0.909 356 S HN 0.646 nan 8.310 nan 0.000 0.555 357 D N 0.786 121.192 120.400 0.010 0.000 2.144 357 D HA -0.109 4.531 4.640 0.000 0.000 0.199 357 D C 1.133 177.441 176.300 0.013 0.000 0.984 357 D CA 1.331 55.337 54.000 0.010 0.000 0.834 357 D CB -0.289 40.517 40.800 0.009 0.000 0.955 357 D HN 0.605 nan 8.370 nan 0.000 0.465 358 D N 0.945 121.353 120.400 0.015 0.000 2.144 358 D HA -0.094 4.546 4.640 0.000 0.000 0.200 358 D C 1.984 178.296 176.300 0.019 0.000 0.978 358 D CA 0.653 54.663 54.000 0.017 0.000 0.833 358 D CB -0.149 40.662 40.800 0.018 0.000 0.961 358 D HN 0.380 nan 8.370 nan 0.000 0.470 359 E N 0.559 120.772 120.200 0.021 0.000 2.077 359 E HA -0.126 4.224 4.350 0.000 0.000 0.193 359 E C 2.224 178.836 176.600 0.019 0.000 0.989 359 E CA 0.692 57.106 56.400 0.024 0.000 0.800 359 E CB 0.015 29.732 29.700 0.028 0.000 0.746 359 E HN 0.218 nan 8.360 nan 0.000 0.452 360 R N 0.704 121.212 120.500 0.014 0.000 2.096 360 R HA -0.079 4.261 4.340 0.000 0.000 0.235 360 R C 2.090 178.398 176.300 0.014 0.000 1.127 360 R CA 1.136 57.242 56.100 0.010 0.000 0.968 360 R CB -0.216 30.087 30.300 0.006 0.000 0.861 360 R HN 0.158 nan 8.270 nan 0.000 0.440 361 N N -0.032 118.677 118.700 0.016 0.000 2.084 361 N HA -0.108 4.633 4.740 0.000 0.000 0.190 361 N C 1.729 177.251 175.510 0.019 0.000 1.030 361 N CA 1.701 54.763 53.050 0.019 0.000 0.849 361 N CB -0.532 37.966 38.487 0.017 0.000 1.012 361 N HN 0.158 nan 8.380 nan 0.000 0.423 362 T N 2.185 116.750 114.554 0.018 0.000 2.708 362 T HA -0.013 4.337 4.350 0.000 0.000 0.266 362 T C 2.216 176.924 174.700 0.013 0.000 1.037 362 T CA 0.718 62.828 62.100 0.016 0.000 1.146 362 T CB -0.319 68.561 68.868 0.019 0.000 0.865 362 T HN 0.110 nan 8.240 nan 0.000 0.435 363 L N 0.438 121.669 121.223 0.014 0.000 2.046 363 L HA -0.089 4.251 4.340 0.000 0.000 0.208 363 L C 2.844 179.729 176.870 0.025 0.000 1.077 363 L CA 1.417 56.263 54.840 0.010 0.000 0.747 363 L CB -0.453 41.606 42.059 -0.000 0.000 0.896 363 L HN 0.160 nan 8.230 nan 0.000 0.432 364 R N -0.028 120.490 120.500 0.030 0.000 2.073 364 R HA -0.168 4.172 4.340 0.000 0.000 0.234 364 R C 2.238 178.586 176.300 0.079 0.000 1.134 364 R CA 1.397 57.533 56.100 0.060 0.000 0.952 364 R CB -0.024 30.305 30.300 0.048 0.000 0.850 364 R HN 0.255 nan 8.270 nan 0.000 0.433 365 E N -0.335 119.890 120.200 0.042 0.000 2.110 365 E HA -0.113 4.237 4.350 0.000 0.000 0.193 365 E C 1.916 178.510 176.600 -0.010 0.000 0.988 365 E CA 1.377 57.792 56.400 0.024 0.000 0.804 365 E CB -0.459 29.249 29.700 0.013 0.000 0.745 365 E HN 0.610 nan 8.360 nan 0.000 0.458 366 G N 0.448 109.233 108.800 -0.025 0.000 2.422 366 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 366 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 366 G C 1.327 176.100 174.900 -0.212 0.000 1.146 366 G CA 0.728 45.763 45.100 -0.109 0.000 0.769 366 G HN 0.329 nan 8.290 nan 0.000 0.547 367 H N 0.849 119.830 119.070 -0.147 0.000 2.568 367 H HA 0.105 4.661 4.556 0.000 0.000 0.287 367 H C 0.440 175.794 175.328 0.043 0.000 1.084 367 H CA 0.313 56.325 56.048 -0.061 0.000 1.203 367 H CB -1.014 28.763 29.762 0.025 0.000 1.319 367 H HN 0.627 nan 8.280 nan 0.000 0.628 368 H N 0.000 119.053 119.070 -0.028 0.000 2.539 368 H HA 0.000 4.556 4.556 0.000 0.000 0.296 368 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 368 H CB 0.000 29.686 29.762 -0.126 0.000 1.292 368 H HN 0.000 nan 8.280 nan 0.000 0.496