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 2jb1_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLIGKVKGSH SVVVLGGGPA GLCSAFELQK AGYKVTVLEA RTRPGGRVWT DATA SEQUENCE ARGGSEETDL SGETQKCTFS EGHFYNVGAT RIPQSHITLD YCRELGVEIQ DATA SEQUENCE GFGNQNANTF VNYQSDTSLS GQSVTYRAAK ADTFGYMSEL LKKATDQGAL DATA SEQUENCE DQVLSREDKD ALSEFLSDFG DLSDDGRYLG SSRRGYDSEP GAGLNFGTEK DATA SEQUENCE KPFAMQEVIR SGIGRNFSFD FGYDQAMMMF TPVGGMDRIY YAFQDRIGTD DATA SEQUENCE NIVFGAEVTS MKNVSEGVTV EYTAGGSKKS ITADYAICTI PPHLVGRLQN DATA SEQUENCE NLPGDVLTAL KAAKPSSSGK LGIEYSRRWW ETEDRIYGGA SNTDKDISQI DATA SEQUENCE MFPYDHYNSD RGVVVAYYSS GKRQEAFESL THRQRLAKAI AEGSEIHGEK DATA SEQUENCE YTRDISSSFS GSWRRTKYSE SAWANWAGSX XXXXXXATPE YEKLLEPVDK DATA SEQUENCE IYFAGDHLSN AIAWQHGALT SARDVVTHIH ERVAQE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.275 176.300 -0.042 0.000 2.045 4 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 4 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 5 L N 1.745 122.941 121.223 -0.046 0.000 1.994 5 L HA 0.286 4.628 4.340 0.003 0.000 0.208 5 L C 0.705 177.518 176.870 -0.095 0.000 1.071 5 L CA 1.770 56.576 54.840 -0.056 0.000 0.745 5 L CB -0.180 41.855 42.059 -0.040 0.000 0.892 5 L HN 0.395 nan 8.230 nan 0.000 0.431 6 I N -4.089 116.392 120.570 -0.148 0.000 2.865 6 I HA 0.617 4.789 4.170 0.003 0.000 0.302 6 I C -0.079 175.936 176.117 -0.170 0.000 1.140 6 I CA -0.717 60.442 61.300 -0.235 0.000 1.021 6 I CB 1.754 39.380 38.000 -0.622 0.000 1.233 6 I HN -0.076 nan 8.210 nan 0.000 0.427 7 G N 3.400 112.166 108.800 -0.057 0.000 3.428 7 G HA2 0.401 4.363 3.960 0.003 0.000 0.344 7 G HA3 0.401 4.363 3.960 0.003 0.000 0.344 7 G C -0.493 174.448 174.900 0.068 0.000 1.256 7 G CA -0.447 44.658 45.100 0.009 0.000 1.209 7 G HN 0.614 nan 8.290 nan 0.000 0.470 8 K N -0.072 120.344 120.400 0.027 0.000 6.999 8 K HA -0.191 4.130 4.320 0.003 0.000 0.712 8 K C -0.121 176.555 176.600 0.125 0.000 2.465 8 K CA 0.150 56.465 56.287 0.047 0.000 1.780 8 K CB -0.542 31.967 32.500 0.016 0.000 1.897 8 K HN 0.486 nan 8.250 nan 0.000 0.299 9 V N 2.860 122.823 119.914 0.081 0.000 2.686 9 V HA 0.236 4.357 4.120 0.003 0.000 0.295 9 V C 0.050 176.105 176.094 -0.064 0.000 1.057 9 V CA -0.310 61.976 62.300 -0.024 0.000 1.012 9 V CB 1.172 32.758 31.823 -0.394 0.000 1.006 9 V HN 0.602 nan 8.190 nan 0.000 0.477 10 K N 4.316 124.681 120.400 -0.058 0.000 2.211 10 K HA 0.730 5.052 4.320 0.003 0.000 0.275 10 K C 0.298 176.954 176.600 0.094 0.000 1.024 10 K CA 0.687 56.975 56.287 0.002 0.000 0.887 10 K CB 1.049 33.547 32.500 -0.003 0.000 1.084 10 K HN 1.275 nan 8.250 nan 0.000 0.463 11 G N 1.320 110.143 108.800 0.039 0.000 2.681 11 G HA2 -0.212 3.750 3.960 0.003 0.000 0.220 11 G HA3 -0.212 3.750 3.960 0.003 0.000 0.220 11 G C -0.868 173.975 174.900 -0.094 0.000 1.353 11 G CA -0.844 44.248 45.100 -0.014 0.000 0.872 11 G HN 0.468 nan 8.290 nan 0.000 0.557 12 S N 1.523 117.042 115.700 -0.300 0.000 2.438 12 S HA 0.713 5.185 4.470 0.003 0.000 0.293 12 S C -0.348 173.857 174.600 -0.658 0.000 1.141 12 S CA -0.539 57.473 58.200 -0.313 0.000 1.080 12 S CB 0.788 63.871 63.200 -0.196 0.000 0.978 12 S HN 0.664 nan 8.310 nan 0.000 0.479 13 H N 0.897 119.945 119.070 -0.037 0.000 2.894 13 H HA 0.496 5.053 4.556 0.003 0.000 0.367 13 H C -0.785 174.656 175.328 0.188 0.000 1.144 13 H CA -0.668 55.428 56.048 0.080 0.000 1.180 13 H CB 2.026 31.831 29.762 0.071 0.000 1.758 13 H HN 0.649 nan 8.280 nan 0.000 0.541 14 S N 1.203 117.094 115.700 0.319 0.000 2.542 14 S HA 0.724 5.196 4.470 0.003 0.000 0.293 14 S C -0.677 174.076 174.600 0.256 0.000 1.089 14 S CA -0.728 57.616 58.200 0.240 0.000 0.961 14 S CB 2.135 65.408 63.200 0.121 0.000 1.062 14 S HN 0.274 nan 8.310 nan 0.000 0.483 15 V N 1.912 121.927 119.914 0.169 0.000 2.709 15 V HA 0.646 4.767 4.120 0.003 0.000 0.308 15 V C -0.617 175.501 176.094 0.039 0.000 1.062 15 V CA -0.855 61.508 62.300 0.104 0.000 0.901 15 V CB 1.823 33.646 31.823 0.001 0.000 1.003 15 V HN 0.871 nan 8.190 nan 0.000 0.425 16 V N 5.947 125.877 119.914 0.026 0.000 2.398 16 V HA 0.611 4.732 4.120 0.003 0.000 0.286 16 V C -0.505 175.563 176.094 -0.043 0.000 1.026 16 V CA -0.147 62.141 62.300 -0.020 0.000 0.868 16 V CB 1.854 33.666 31.823 -0.017 0.000 0.982 16 V HN 0.663 nan 8.190 nan 0.000 0.443 17 V N 8.186 128.051 119.914 -0.081 0.000 2.347 17 V HA 0.422 4.543 4.120 0.003 0.000 0.280 17 V C -0.321 175.704 176.094 -0.115 0.000 1.021 17 V CA -0.588 61.656 62.300 -0.093 0.000 0.847 17 V CB 1.342 33.098 31.823 -0.112 0.000 0.990 17 V HN 0.712 nan 8.190 nan 0.000 0.444 18 L N 5.126 126.298 121.223 -0.085 0.000 2.268 18 L HA 0.785 5.126 4.340 0.003 0.000 0.289 18 L C 0.734 177.552 176.870 -0.086 0.000 1.064 18 L CA 0.572 55.358 54.840 -0.090 0.000 0.824 18 L CB 0.675 42.709 42.059 -0.041 0.000 1.202 18 L HN 0.946 nan 8.230 nan 0.000 0.433 19 G N 1.955 110.677 108.800 -0.130 0.000 3.225 19 G HA2 0.139 4.101 3.960 0.003 0.000 0.686 19 G HA3 0.139 4.101 3.960 0.003 0.000 0.686 19 G C 0.054 174.869 174.900 -0.142 0.000 1.105 19 G CA -0.578 44.447 45.100 -0.125 0.000 0.831 19 G HN 0.902 nan 8.290 nan 0.000 0.578 20 G N 0.925 109.635 108.800 -0.150 0.000 4.125 20 G HA2 0.690 4.652 3.960 0.003 0.000 0.301 20 G HA3 0.690 4.652 3.960 0.003 0.000 0.301 20 G C 0.868 175.696 174.900 -0.120 0.000 1.273 20 G CA 0.917 45.930 45.100 -0.145 0.000 1.095 20 G HN 1.289 nan 8.290 nan 0.000 0.582 21 G N 0.522 109.232 108.800 -0.149 0.000 2.510 21 G HA2 0.446 4.407 3.960 0.003 0.000 0.280 21 G HA3 0.446 4.407 3.960 0.003 0.000 0.280 21 G C -1.078 173.641 174.900 -0.303 0.000 1.386 21 G CA -0.893 44.073 45.100 -0.224 0.000 1.047 21 G HN 0.006 nan 8.290 nan 0.000 0.527 22 P HA -0.075 nan 4.420 nan 0.000 0.215 22 P C 2.067 179.227 177.300 -0.233 0.000 1.153 22 P CA 2.270 65.164 63.100 -0.342 0.000 0.853 22 P CB 0.074 31.597 31.700 -0.295 0.000 0.788 23 A N -0.332 122.387 122.820 -0.169 0.000 1.898 23 A HA -0.045 4.277 4.320 0.003 0.000 0.216 23 A C 2.477 179.957 177.584 -0.172 0.000 1.181 23 A CA 2.018 53.972 52.037 -0.138 0.000 0.620 23 A CB -1.821 17.144 19.000 -0.058 0.000 0.819 23 A HN 0.274 nan 8.150 nan 0.000 0.442 24 G N -0.296 108.405 108.800 -0.165 0.000 2.402 24 G HA2 -0.094 3.868 3.960 0.003 0.000 0.216 24 G HA3 -0.094 3.868 3.960 0.003 0.000 0.216 24 G C 1.555 176.325 174.900 -0.218 0.000 1.162 24 G CA 0.965 45.967 45.100 -0.164 0.000 0.777 24 G HN 0.415 nan 8.290 nan 0.000 0.539 25 L N -0.088 120.961 121.223 -0.290 0.000 2.072 25 L HA -0.052 4.290 4.340 0.003 0.000 0.205 25 L C 2.983 179.465 176.870 -0.645 0.000 1.079 25 L CA 0.743 55.348 54.840 -0.392 0.000 0.752 25 L CB -0.561 41.278 42.059 -0.367 0.000 0.906 25 L HN 0.386 nan 8.230 nan 0.000 0.436 26 C N -0.542 118.277 119.300 -0.801 0.000 2.429 26 C HA -0.155 4.307 4.460 0.003 0.000 0.277 26 C C 3.178 178.034 174.990 -0.223 0.000 1.262 26 C CA 1.393 59.995 59.018 -0.693 0.000 1.733 26 C CB -0.533 26.864 27.740 -0.572 0.000 2.010 26 C HN 0.516 nan 8.230 nan 0.000 0.483 27 S N 0.867 116.444 115.700 -0.204 0.000 2.353 27 S HA -0.151 4.321 4.470 0.003 0.000 0.222 27 S C 2.228 176.761 174.600 -0.112 0.000 1.035 27 S CA 1.711 59.823 58.200 -0.145 0.000 1.025 27 S CB -0.729 62.379 63.200 -0.153 0.000 0.902 27 S HN 0.857 nan 8.310 nan 0.000 0.440 28 A N 0.894 123.651 122.820 -0.104 0.000 1.908 28 A HA -0.105 4.216 4.320 0.003 0.000 0.218 28 A C 1.929 179.533 177.584 0.035 0.000 1.181 28 A CA 1.640 53.646 52.037 -0.052 0.000 0.627 28 A CB -0.925 18.041 19.000 -0.056 0.000 0.818 28 A HN 0.504 nan 8.150 nan 0.000 0.445 29 F N 0.933 120.840 119.950 -0.071 0.000 2.095 29 F HA -0.181 4.348 4.527 0.003 0.000 0.298 29 F C 2.271 178.107 175.800 0.059 0.000 1.104 29 F CA 2.239 60.273 58.000 0.057 0.000 1.232 29 F CB -0.036 39.086 39.000 0.203 0.000 0.987 29 F HN 0.227 nan 8.300 nan 0.000 0.475 30 E N 0.543 120.774 120.200 0.051 0.000 2.107 30 E HA -0.127 4.225 4.350 0.003 0.000 0.191 30 E C 2.453 178.970 176.600 -0.138 0.000 0.982 30 E CA 1.090 57.444 56.400 -0.075 0.000 0.809 30 E CB -0.620 29.095 29.700 0.025 0.000 0.756 30 E HN 0.472 nan 8.360 nan 0.000 0.459 31 L N 0.912 122.053 121.223 -0.137 0.000 2.046 31 L HA -0.218 4.123 4.340 0.003 0.000 0.208 31 L C 2.693 179.588 176.870 0.043 0.000 1.077 31 L CA 1.270 56.022 54.840 -0.148 0.000 0.747 31 L CB -0.374 41.532 42.059 -0.254 0.000 0.896 31 L HN 0.113 nan 8.230 nan 0.000 0.432 32 Q N -0.086 119.704 119.800 -0.015 0.000 2.096 32 Q HA -0.240 4.101 4.340 0.003 0.000 0.204 32 Q C 2.237 178.207 176.000 -0.050 0.000 0.982 32 Q CA 1.468 57.268 55.803 -0.005 0.000 0.850 32 Q CB -0.081 28.637 28.738 -0.033 0.000 0.901 32 Q HN 0.430 nan 8.270 nan 0.000 0.422 33 K N 0.008 120.311 120.400 -0.162 0.000 2.152 33 K HA -0.121 4.201 4.320 0.003 0.000 0.206 33 K C 1.754 178.303 176.600 -0.085 0.000 1.048 33 K CA 1.148 57.327 56.287 -0.180 0.000 0.933 33 K CB -0.050 32.269 32.500 -0.301 0.000 0.721 33 K HN 0.122 nan 8.250 nan 0.000 0.447 34 A N 0.051 122.855 122.820 -0.027 0.000 2.251 34 A HA 0.205 4.526 4.320 0.003 0.000 0.209 34 A C 1.292 178.905 177.584 0.048 0.000 1.187 34 A CA 0.857 52.907 52.037 0.021 0.000 0.823 34 A CB 0.026 19.049 19.000 0.039 0.000 0.846 34 A HN 0.401 nan 8.150 nan 0.000 0.486 35 G N -2.299 106.530 108.800 0.049 0.000 2.144 35 G HA2 -0.245 3.716 3.960 0.003 0.000 0.218 35 G HA3 -0.245 3.716 3.960 0.003 0.000 0.218 35 G C -0.068 174.809 174.900 -0.039 0.000 0.988 35 G CA 0.009 45.102 45.100 -0.013 0.000 0.659 35 G HN 0.399 nan 8.290 nan 0.000 0.522 36 Y N 0.220 120.533 120.300 0.021 0.000 2.326 36 Y HA 0.500 5.052 4.550 0.003 0.000 0.333 36 Y C 0.910 176.826 175.900 0.027 0.000 1.240 36 Y CA 0.005 58.135 58.100 0.049 0.000 1.365 36 Y CB 0.796 39.276 38.460 0.033 0.000 1.289 36 Y HN 0.108 nan 8.280 nan 0.000 0.548 37 K N 1.794 122.306 120.400 0.187 0.000 2.312 37 K HA 0.485 4.807 4.320 0.003 0.000 0.287 37 K C -1.717 174.955 176.600 0.120 0.000 1.062 37 K CA -0.090 56.265 56.287 0.114 0.000 0.934 37 K CB 0.253 32.799 32.500 0.077 0.000 1.027 37 K HN 0.438 nan 8.250 nan 0.000 0.478 38 V N 3.507 123.461 119.914 0.067 0.000 2.789 38 V HA 0.524 4.646 4.120 0.003 0.000 0.311 38 V C -0.784 175.305 176.094 -0.008 0.000 1.073 38 V CA -0.899 61.418 62.300 0.027 0.000 0.921 38 V CB 2.385 34.211 31.823 0.005 0.000 1.009 38 V HN 0.891 nan 8.190 nan 0.000 0.426 39 T N 2.751 117.283 114.554 -0.036 0.000 2.881 39 T HA 0.546 4.898 4.350 0.003 0.000 0.291 39 T C -0.614 174.009 174.700 -0.128 0.000 0.990 39 T CA -0.430 61.623 62.100 -0.078 0.000 0.976 39 T CB 1.682 70.510 68.868 -0.068 0.000 0.970 39 T HN 0.372 nan 8.240 nan 0.000 0.438 40 V N 4.880 124.688 119.914 -0.176 0.000 2.407 40 V HA 0.454 4.576 4.120 0.003 0.000 0.278 40 V C -0.178 175.725 176.094 -0.318 0.000 1.037 40 V CA -0.789 61.374 62.300 -0.228 0.000 0.900 40 V CB 1.156 32.835 31.823 -0.240 0.000 0.983 40 V HN 0.720 nan 8.190 nan 0.000 0.459 41 L N 4.482 125.512 121.223 -0.323 0.000 2.280 41 L HA 0.631 4.972 4.340 0.003 0.000 0.287 41 L C -0.287 176.387 176.870 -0.326 0.000 1.023 41 L CA -0.357 54.241 54.840 -0.403 0.000 0.819 41 L CB 1.465 43.238 42.059 -0.476 0.000 1.212 41 L HN 0.616 nan 8.230 nan 0.000 0.420 42 E N 2.195 122.191 120.200 -0.339 0.000 2.199 42 E HA 0.516 4.867 4.350 0.003 0.000 0.265 42 E C 0.211 176.683 176.600 -0.213 0.000 0.882 42 E CA -0.348 55.902 56.400 -0.251 0.000 0.759 42 E CB 2.100 31.668 29.700 -0.221 0.000 1.148 42 E HN 0.546 nan 8.360 nan 0.000 0.412 43 A N 5.309 127.923 122.820 -0.342 0.000 1.930 43 A HA 0.004 4.326 4.320 0.003 0.000 0.217 43 A C 1.067 178.412 177.584 -0.399 0.000 1.175 43 A CA 0.891 52.590 52.037 -0.564 0.000 0.627 43 A CB -0.180 17.993 19.000 -1.379 0.000 0.815 43 A HN 0.597 nan 8.150 nan 0.000 0.443 44 R N -0.849 119.501 120.500 -0.249 0.000 2.652 44 R HA 0.313 4.655 4.340 0.003 0.000 0.271 44 R C 1.203 177.540 176.300 0.061 0.000 1.129 44 R CA 0.564 56.632 56.100 -0.054 0.000 1.200 44 R CB 0.059 30.334 30.300 -0.042 0.000 1.146 44 R HN 0.377 nan 8.270 nan 0.000 0.581 45 T N -2.163 112.379 114.554 -0.020 0.000 3.086 45 T HA 0.100 4.452 4.350 0.003 0.000 0.250 45 T C 0.431 174.852 174.700 -0.465 0.000 1.074 45 T CA -0.284 61.725 62.100 -0.151 0.000 0.988 45 T CB -0.211 68.598 68.868 -0.099 0.000 0.988 45 T HN 0.557 nan 8.240 nan 0.000 0.530 46 R N 0.580 120.912 120.500 -0.280 0.000 2.803 46 R HA 0.733 5.075 4.340 0.003 0.000 0.276 46 R C -3.304 172.927 176.300 -0.115 0.000 0.978 46 R CA -2.374 53.550 56.100 -0.294 0.000 0.939 46 R CB 0.943 31.208 30.300 -0.059 0.000 1.179 46 R HN -0.055 nan 8.270 nan 0.000 0.472 47 P HA 0.231 nan 4.420 nan 0.000 0.286 47 P C 0.110 177.379 177.300 -0.052 0.000 1.261 47 P CA 0.123 63.224 63.100 0.002 0.000 0.821 47 P CB 1.621 33.286 31.700 -0.058 0.000 1.013 48 G N 0.757 109.522 108.800 -0.058 0.000 2.421 48 G HA2 0.048 4.010 3.960 0.003 0.000 0.188 48 G HA3 0.048 4.010 3.960 0.003 0.000 0.188 48 G C 0.660 175.440 174.900 -0.200 0.000 1.001 48 G CA 0.391 45.369 45.100 -0.204 0.000 0.693 48 G HN 0.889 nan 8.290 nan 0.000 0.479 49 G N 0.601 109.357 108.800 -0.074 0.000 2.602 49 G HA2 -0.400 3.562 3.960 0.003 0.000 0.310 49 G HA3 -0.400 3.562 3.960 0.003 0.000 0.310 49 G C 0.971 175.906 174.900 0.057 0.000 1.183 49 G CA 1.364 46.447 45.100 -0.028 0.000 0.979 49 G HN 1.042 nan 8.290 nan 0.000 0.545 50 R N -0.050 120.405 120.500 -0.074 0.000 2.316 50 R HA 0.227 4.569 4.340 0.003 0.000 0.202 50 R C 0.632 176.872 176.300 -0.100 0.000 1.029 50 R CA 0.544 56.465 56.100 -0.299 0.000 1.018 50 R CB -0.016 29.970 30.300 -0.523 0.000 0.888 50 R HN 0.243 nan 8.270 nan 0.000 0.471 51 V N 1.634 121.547 119.914 -0.003 0.000 2.339 51 V HA 0.075 4.197 4.120 0.003 0.000 0.261 51 V C -0.826 175.471 176.094 0.340 0.000 1.058 51 V CA -0.353 62.027 62.300 0.134 0.000 0.897 51 V CB 0.273 32.120 31.823 0.039 0.000 1.052 51 V HN 0.211 nan 8.190 nan 0.000 0.480 52 W N 4.665 126.094 121.300 0.216 0.000 2.781 52 W HA 0.635 5.296 4.660 0.002 0.000 0.333 52 W C -0.529 176.080 176.519 0.149 0.000 1.047 52 W CA -0.870 56.610 57.345 0.225 0.000 1.236 52 W CB 1.929 31.602 29.460 0.356 0.000 1.394 52 W HN 0.389 nan 8.180 nan 0.000 0.466 53 T N 5.106 119.748 114.554 0.147 0.000 2.791 53 T HA 0.653 5.004 4.350 0.003 0.000 0.288 53 T C -0.123 174.403 174.700 -0.290 0.000 0.999 53 T CA -0.380 61.664 62.100 -0.094 0.000 0.952 53 T CB 1.059 69.939 68.868 0.020 0.000 0.938 53 T HN 0.550 nan 8.240 nan 0.000 0.444 54 A N 4.953 127.425 122.820 -0.580 0.000 2.354 54 A HA 0.688 5.009 4.320 0.003 0.000 0.281 54 A C 0.483 177.970 177.584 -0.162 0.000 1.174 54 A CA -0.602 51.046 52.037 -0.649 0.000 0.828 54 A CB 0.190 18.561 19.000 -1.048 0.000 1.099 54 A HN 0.911 nan 8.150 nan 0.000 0.516 55 R N 1.980 122.386 120.500 -0.157 0.000 2.869 55 R HA 0.709 5.050 4.340 0.003 0.000 0.263 55 R C 0.295 176.533 176.300 -0.102 0.000 1.066 55 R CA -0.616 55.518 56.100 0.057 0.000 0.960 55 R CB 0.605 30.969 30.300 0.107 0.000 1.221 55 R HN 0.694 nan 8.270 nan 0.000 0.474 56 G N -0.587 108.220 108.800 0.013 0.000 2.202 56 G HA2 0.312 4.273 3.960 0.003 0.000 0.251 56 G HA3 0.312 4.273 3.960 0.003 0.000 0.251 56 G C 0.921 175.782 174.900 -0.066 0.000 1.219 56 G CA 0.534 45.605 45.100 -0.048 0.000 0.943 56 G HN 1.076 nan 8.290 nan 0.000 0.465 57 G N 1.505 110.246 108.800 -0.099 0.000 2.259 57 G HA2 -0.236 3.726 3.960 0.003 0.000 0.217 57 G HA3 -0.236 3.726 3.960 0.003 0.000 0.217 57 G C 0.729 175.590 174.900 -0.065 0.000 1.001 57 G CA 0.222 45.285 45.100 -0.062 0.000 0.627 57 G HN 1.137 nan 8.290 nan 0.000 0.501 58 S N 1.126 116.747 115.700 -0.132 0.000 2.525 58 S HA 0.432 4.904 4.470 0.003 0.000 0.285 58 S C 0.072 174.664 174.600 -0.012 0.000 1.283 58 S CA 0.561 58.707 58.200 -0.090 0.000 1.072 58 S CB 1.447 64.480 63.200 -0.279 0.000 0.867 58 S HN 0.565 nan 8.310 nan 0.000 0.492 59 E N 1.870 122.132 120.200 0.104 0.000 2.234 59 E HA 0.457 4.808 4.350 0.003 0.000 0.266 59 E C -1.161 175.560 176.600 0.202 0.000 0.877 59 E CA -0.565 55.926 56.400 0.152 0.000 0.758 59 E CB 1.228 30.973 29.700 0.076 0.000 1.170 59 E HN 0.529 nan 8.360 nan 0.000 0.415 60 E N 2.108 122.455 120.200 0.244 0.000 2.275 60 E HA 0.341 4.693 4.350 0.003 0.000 0.270 60 E C -1.752 174.882 176.600 0.057 0.000 0.882 60 E CA -0.544 55.953 56.400 0.162 0.000 0.758 60 E CB 2.045 31.940 29.700 0.326 0.000 1.195 60 E HN 0.317 nan 8.360 nan 0.000 0.419 61 T N 4.215 118.770 114.554 0.002 0.000 2.756 61 T HA 0.339 4.691 4.350 0.003 0.000 0.290 61 T C -0.756 173.909 174.700 -0.057 0.000 0.985 61 T CA -0.846 61.239 62.100 -0.025 0.000 0.955 61 T CB 0.468 69.324 68.868 -0.020 0.000 0.930 61 T HN 0.542 nan 8.240 nan 0.000 0.451 62 D N 2.388 122.752 120.400 -0.061 0.000 2.451 62 D HA 0.159 4.800 4.640 0.003 0.000 0.259 62 D C 1.181 177.438 176.300 -0.072 0.000 1.201 62 D CA -0.969 52.984 54.000 -0.077 0.000 1.028 62 D CB 0.652 41.409 40.800 -0.071 0.000 1.095 62 D HN 0.319 nan 8.370 nan 0.000 0.539 63 L N -0.367 120.811 121.223 -0.075 0.000 2.549 63 L HA -0.044 4.298 4.340 0.003 0.000 0.229 63 L C 1.744 178.586 176.870 -0.046 0.000 1.158 63 L CA 0.520 55.319 54.840 -0.069 0.000 0.842 63 L CB -0.285 41.733 42.059 -0.069 0.000 0.952 63 L HN 0.328 nan 8.230 nan 0.000 0.452 64 S N -0.576 115.102 115.700 -0.037 0.000 2.548 64 S HA 0.158 4.630 4.470 0.003 0.000 0.215 64 S C 1.504 176.090 174.600 -0.023 0.000 0.976 64 S CA 0.689 58.874 58.200 -0.025 0.000 0.908 64 S CB 0.459 63.649 63.200 -0.017 0.000 0.781 64 S HN 0.641 nan 8.310 nan 0.000 0.519 65 G N 1.922 110.705 108.800 -0.029 0.000 2.157 65 G HA2 -0.250 3.712 3.960 0.003 0.000 0.248 65 G HA3 -0.250 3.712 3.960 0.003 0.000 0.248 65 G C -0.143 174.746 174.900 -0.019 0.000 0.979 65 G CA 0.151 45.237 45.100 -0.024 0.000 0.650 65 G HN 0.538 nan 8.290 nan 0.000 0.529 66 E N 0.932 121.120 120.200 -0.021 0.000 2.259 66 E HA 0.526 4.878 4.350 0.003 0.000 0.281 66 E C -0.279 176.305 176.600 -0.026 0.000 1.027 66 E CA -0.178 56.211 56.400 -0.018 0.000 0.838 66 E CB 0.526 30.218 29.700 -0.012 0.000 1.066 66 E HN 0.098 nan 8.360 nan 0.000 0.401 67 T N 4.887 119.430 114.554 -0.018 0.000 2.758 67 T HA 0.231 4.583 4.350 0.003 0.000 0.285 67 T C -0.549 174.135 174.700 -0.027 0.000 0.981 67 T CA -0.546 61.546 62.100 -0.013 0.000 0.965 67 T CB 1.143 70.013 68.868 0.003 0.000 0.927 67 T HN 0.457 nan 8.240 nan 0.000 0.448 68 Q N 2.218 121.992 119.800 -0.044 0.000 2.274 68 Q HA 0.449 4.790 4.340 0.003 0.000 0.260 68 Q C -0.552 175.520 176.000 0.120 0.000 0.974 68 Q CA -0.765 54.993 55.803 -0.074 0.000 0.876 68 Q CB 1.983 30.476 28.738 -0.408 0.000 1.297 68 Q HN 0.434 nan 8.270 nan 0.000 0.446 69 K N 1.498 121.953 120.400 0.092 0.000 2.507 69 K HA 0.273 4.594 4.320 0.003 0.000 0.253 69 K C -1.025 175.584 176.600 0.016 0.000 0.969 69 K CA -0.484 55.849 56.287 0.076 0.000 0.908 69 K CB 1.400 33.911 32.500 0.018 0.000 1.127 69 K HN 0.578 nan 8.250 nan 0.000 0.437 70 C N 3.130 122.369 119.300 -0.102 0.000 2.648 70 C HA 0.155 4.617 4.460 0.003 0.000 0.419 70 C C 1.418 176.214 174.990 -0.324 0.000 1.352 70 C CA 0.250 59.009 59.018 -0.432 0.000 1.816 70 C CB -0.881 26.238 27.740 -1.036 0.000 2.598 70 C HN 0.937 nan 8.230 nan 0.000 0.598 71 T N 2.918 117.282 114.554 -0.317 0.000 3.380 71 T HA 0.313 4.664 4.350 0.003 0.000 0.289 71 T C -0.141 174.557 174.700 -0.005 0.000 1.012 71 T CA -0.397 61.629 62.100 -0.125 0.000 0.944 71 T CB -0.596 68.238 68.868 -0.057 0.000 1.172 71 T HN 0.454 nan 8.240 nan 0.000 0.502 72 F N 2.717 122.644 119.950 -0.038 0.000 2.553 72 F HA 0.386 4.916 4.527 0.004 0.000 0.356 72 F C 1.342 177.140 175.800 -0.003 0.000 1.142 72 F CA -0.862 57.124 58.000 -0.024 0.000 1.322 72 F CB -0.003 38.999 39.000 0.004 0.000 1.126 72 F HN 0.108 nan 8.300 nan 0.000 0.599 73 S N 0.814 116.623 115.700 0.182 0.000 2.566 73 S HA -0.039 4.433 4.470 0.003 0.000 0.280 73 S C 0.183 174.900 174.600 0.195 0.000 1.343 73 S CA -0.670 57.596 58.200 0.110 0.000 1.036 73 S CB 0.105 63.291 63.200 -0.023 0.000 0.866 73 S HN 0.590 nan 8.310 nan 0.000 0.526 74 E N 0.373 120.657 120.200 0.141 0.000 2.529 74 E HA 0.208 4.560 4.350 0.003 0.000 0.259 74 E C 1.243 177.936 176.600 0.156 0.000 0.966 74 E CA 0.800 57.277 56.400 0.128 0.000 0.937 74 E CB -0.155 29.593 29.700 0.080 0.000 0.923 74 E HN 0.891 nan 8.360 nan 0.000 0.468 75 G N 3.713 112.593 108.800 0.133 0.000 2.199 75 G HA2 -0.267 3.694 3.960 0.003 0.000 0.254 75 G HA3 -0.267 3.694 3.960 0.003 0.000 0.254 75 G C -0.260 174.666 174.900 0.042 0.000 0.982 75 G CA 0.423 45.588 45.100 0.108 0.000 0.632 75 G HN 0.722 nan 8.290 nan 0.000 0.529 76 H N -0.180 118.960 119.070 0.117 0.000 2.458 76 H HA 0.705 5.262 4.556 0.003 0.000 0.330 76 H C 0.145 175.503 175.328 0.051 0.000 1.111 76 H CA 0.171 56.185 56.048 -0.057 0.000 1.245 76 H CB 1.044 30.651 29.762 -0.259 0.000 1.456 76 H HN 0.617 nan 8.280 nan 0.000 0.488 77 F N 0.331 120.257 119.950 -0.039 0.000 2.817 77 F HA 0.543 5.071 4.527 0.002 0.000 0.317 77 F C -1.966 173.852 175.800 0.029 0.000 1.168 77 F CA -1.497 56.525 58.000 0.035 0.000 0.911 77 F CB 1.179 40.203 39.000 0.040 0.000 1.337 77 F HN 0.497 nan 8.300 nan 0.000 0.464 78 Y N -0.566 119.784 120.300 0.083 0.000 2.597 78 Y HA 0.594 5.145 4.550 0.002 0.000 0.340 78 Y C -1.955 174.088 175.900 0.238 0.000 1.097 78 Y CA -1.628 56.505 58.100 0.055 0.000 1.037 78 Y CB 1.355 39.748 38.460 -0.112 0.000 1.305 78 Y HN 0.726 nan 8.280 nan 0.000 0.463 79 N N 1.769 120.616 118.700 0.245 0.000 2.411 79 N HA 0.283 5.024 4.740 0.003 0.000 0.259 79 N C 0.315 175.812 175.510 -0.020 0.000 1.103 79 N CA -0.422 52.695 53.050 0.111 0.000 0.954 79 N CB 1.884 40.536 38.487 0.274 0.000 1.085 79 N HN 0.578 nan 8.380 nan 0.000 0.485 80 V N 1.454 121.230 119.914 -0.229 0.000 2.719 80 V HA 0.009 4.130 4.120 0.003 0.000 0.252 80 V C 1.536 177.911 176.094 0.469 0.000 1.065 80 V CA 1.623 63.898 62.300 -0.041 0.000 1.086 80 V CB -0.577 31.013 31.823 -0.389 0.000 0.700 80 V HN 0.804 nan 8.190 nan 0.000 0.467 81 G N -0.824 108.244 108.800 0.446 0.000 3.345 81 G HA2 0.532 4.494 3.960 0.003 0.000 0.202 81 G HA3 0.532 4.494 3.960 0.003 0.000 0.202 81 G C 0.314 175.258 174.900 0.074 0.000 1.740 81 G CA 0.151 45.390 45.100 0.231 0.000 0.806 81 G HN 0.473 nan 8.290 nan 0.000 0.718 82 A N -0.646 122.205 122.820 0.052 0.000 2.540 82 A HA 0.477 4.799 4.320 0.003 0.000 0.239 82 A C 0.875 178.516 177.584 0.095 0.000 1.061 82 A CA 1.455 53.525 52.037 0.055 0.000 0.758 82 A CB 0.375 19.438 19.000 0.105 0.000 0.991 82 A HN 0.698 nan 8.150 nan 0.000 0.502 83 T N 0.943 115.518 114.554 0.035 0.000 3.029 83 T HA 0.193 4.545 4.350 0.003 0.000 0.256 83 T C 0.405 174.976 174.700 -0.215 0.000 0.914 83 T CA 0.436 62.555 62.100 0.032 0.000 0.880 83 T CB -0.056 68.887 68.868 0.124 0.000 1.246 83 T HN 0.941 nan 8.240 nan 0.000 0.523 84 R N 0.615 120.957 120.500 -0.262 0.000 2.771 84 R HA 0.779 5.120 4.340 0.003 0.000 0.274 84 R C -1.716 174.594 176.300 0.017 0.000 0.987 84 R CA -0.919 54.918 56.100 -0.438 0.000 0.908 84 R CB 1.469 31.208 30.300 -0.935 0.000 1.213 84 R HN 0.177 nan 8.270 nan 0.000 0.468 85 I N 2.077 122.642 120.570 -0.008 0.000 2.534 85 I HA 0.391 4.563 4.170 0.003 0.000 0.288 85 I C -2.428 173.630 176.117 -0.099 0.000 1.077 85 I CA -2.487 58.841 61.300 0.047 0.000 1.051 85 I CB 2.811 40.897 38.000 0.143 0.000 1.234 85 I HN 0.496 nan 8.210 nan 0.000 0.425 86 P HA 0.221 nan 4.420 nan 0.000 0.278 86 P C -0.313 176.801 177.300 -0.310 0.000 1.258 86 P CA -0.316 62.505 63.100 -0.464 0.000 0.811 86 P CB 1.056 32.217 31.700 -0.899 0.000 1.063 87 Q N 0.212 119.900 119.800 -0.187 0.000 2.224 87 Q HA -0.096 4.245 4.340 0.003 0.000 0.203 87 Q C 1.932 177.862 176.000 -0.117 0.000 0.970 87 Q CA 1.923 57.675 55.803 -0.086 0.000 0.865 87 Q CB -0.373 28.346 28.738 -0.032 0.000 0.922 87 Q HN 0.564 nan 8.270 nan 0.000 0.445 88 S N -0.764 114.816 115.700 -0.200 0.000 2.527 88 S HA -0.027 4.444 4.470 0.003 0.000 0.222 88 S C 0.333 174.935 174.600 0.003 0.000 0.985 88 S CA -0.154 57.997 58.200 -0.082 0.000 0.921 88 S CB -0.050 63.118 63.200 -0.053 0.000 0.772 88 S HN 0.236 nan 8.310 nan 0.000 0.529 89 H N 1.041 119.987 119.070 -0.205 0.000 2.582 89 H HA 0.355 4.912 4.556 0.003 0.000 0.345 89 H C 1.044 176.452 175.328 0.134 0.000 1.104 89 H CA -1.006 54.959 56.048 -0.138 0.000 1.390 89 H CB 0.730 30.426 29.762 -0.110 0.000 1.461 89 H HN 0.145 nan 8.280 nan 0.000 0.551 90 I N 1.679 122.549 120.570 0.501 0.000 2.916 90 I HA -0.218 3.954 4.170 0.003 0.000 0.267 90 I C 1.150 177.478 176.117 0.352 0.000 1.263 90 I CA 0.694 62.197 61.300 0.338 0.000 1.471 90 I CB 0.060 38.244 38.000 0.306 0.000 1.089 90 I HN 0.597 nan 8.210 nan 0.000 0.468 91 T N 1.326 116.105 114.554 0.375 0.000 2.737 91 T HA -0.223 4.128 4.350 0.003 0.000 0.269 91 T C 1.815 176.643 174.700 0.213 0.000 1.040 91 T CA 1.480 63.776 62.100 0.327 0.000 1.142 91 T CB -0.306 68.757 68.868 0.326 0.000 0.861 91 T HN 0.358 nan 8.240 nan 0.000 0.456 92 L N 0.895 122.208 121.223 0.150 0.000 2.093 92 L HA -0.085 4.257 4.340 0.003 0.000 0.208 92 L C 2.509 179.377 176.870 -0.003 0.000 1.085 92 L CA 1.182 56.049 54.840 0.046 0.000 0.755 92 L CB -0.633 41.420 42.059 -0.010 0.000 0.904 92 L HN 0.249 nan 8.230 nan 0.000 0.435 93 D N -0.475 119.923 120.400 -0.003 0.000 2.144 93 D HA -0.202 4.440 4.640 0.003 0.000 0.199 93 D C 2.055 178.244 176.300 -0.185 0.000 0.984 93 D CA 1.501 55.437 54.000 -0.107 0.000 0.834 93 D CB -0.069 40.643 40.800 -0.147 0.000 0.955 93 D HN 0.339 nan 8.370 nan 0.000 0.465 94 Y N 0.910 121.186 120.300 -0.040 0.000 2.314 94 Y HA -0.131 4.421 4.550 0.003 0.000 0.293 94 Y C 2.717 178.469 175.900 -0.246 0.000 1.129 94 Y CA 0.312 58.322 58.100 -0.150 0.000 1.201 94 Y CB -0.595 37.790 38.460 -0.125 0.000 0.999 94 Y HN 0.046 nan 8.280 nan 0.000 0.541 95 C N -0.395 118.883 119.300 -0.038 0.000 2.413 95 C HA -0.202 4.260 4.460 0.003 0.000 0.276 95 C C 2.872 177.799 174.990 -0.105 0.000 1.248 95 C CA 1.283 60.243 59.018 -0.096 0.000 1.742 95 C CB -1.005 26.705 27.740 -0.051 0.000 2.017 95 C HN 0.496 nan 8.230 nan 0.000 0.481 96 R N 1.080 121.524 120.500 -0.094 0.000 2.073 96 R HA -0.174 4.167 4.340 0.003 0.000 0.234 96 R C 2.172 178.418 176.300 -0.091 0.000 1.134 96 R CA 2.111 58.157 56.100 -0.091 0.000 0.952 96 R CB -0.414 29.832 30.300 -0.091 0.000 0.850 96 R HN 0.487 nan 8.270 nan 0.000 0.433 97 E N 0.685 120.819 120.200 -0.110 0.000 2.110 97 E HA -0.147 4.205 4.350 0.003 0.000 0.193 97 E C 1.743 178.295 176.600 -0.080 0.000 0.988 97 E CA 1.376 57.729 56.400 -0.077 0.000 0.804 97 E CB -0.143 29.508 29.700 -0.081 0.000 0.745 97 E HN 0.481 nan 8.360 nan 0.000 0.458 98 L N -1.277 119.844 121.223 -0.169 0.000 2.567 98 L HA 0.285 4.626 4.340 0.003 0.000 0.225 98 L C 1.312 178.101 176.870 -0.135 0.000 1.119 98 L CA 0.284 54.994 54.840 -0.217 0.000 0.871 98 L CB 0.038 41.837 42.059 -0.432 0.000 1.036 98 L HN 0.375 nan 8.230 nan 0.000 0.459 99 G N 0.839 109.578 108.800 -0.103 0.000 2.182 99 G HA2 -0.230 3.731 3.960 0.003 0.000 0.248 99 G HA3 -0.230 3.731 3.960 0.003 0.000 0.248 99 G C -0.001 174.854 174.900 -0.074 0.000 1.042 99 G CA -0.002 45.056 45.100 -0.071 0.000 0.775 99 G HN 0.100 nan 8.290 nan 0.000 0.501 100 V N 1.528 121.385 119.914 -0.095 0.000 2.334 100 V HA 0.298 4.419 4.120 0.003 0.000 0.267 100 V C 0.563 176.627 176.094 -0.051 0.000 1.040 100 V CA -0.997 61.254 62.300 -0.083 0.000 0.866 100 V CB 1.304 33.054 31.823 -0.120 0.000 1.019 100 V HN 0.359 nan 8.190 nan 0.000 0.468 101 E N 5.127 125.308 120.200 -0.031 0.000 2.414 101 E HA 0.220 4.571 4.350 0.003 0.000 0.263 101 E C -0.028 176.582 176.600 0.017 0.000 1.000 101 E CA 0.158 56.552 56.400 -0.009 0.000 0.914 101 E CB 1.428 31.128 29.700 -0.001 0.000 0.948 101 E HN 0.745 nan 8.360 nan 0.000 0.444 102 I N -0.881 119.709 120.570 0.033 0.000 2.863 102 I HA 0.472 4.643 4.170 0.003 0.000 0.311 102 I C -0.136 176.069 176.117 0.147 0.000 1.026 102 I CA -0.989 60.367 61.300 0.092 0.000 1.077 102 I CB 1.749 39.806 38.000 0.095 0.000 1.262 102 I HN 0.360 nan 8.210 nan 0.000 0.461 103 Q N 2.893 122.823 119.800 0.216 0.000 2.495 103 Q HA 0.908 5.250 4.340 0.003 0.000 0.287 103 Q C -0.914 175.251 176.000 0.276 0.000 1.078 103 Q CA -1.054 54.894 55.803 0.242 0.000 0.793 103 Q CB 2.701 31.549 28.738 0.183 0.000 1.459 103 Q HN 1.106 nan 8.270 nan 0.000 0.422 104 G N 0.095 109.016 108.800 0.202 0.000 0.000 104 G HA2 0.387 4.349 3.960 0.003 0.000 0.000 104 G HA3 0.387 4.349 3.960 0.003 0.000 0.000 104 G C -2.399 172.464 174.900 -0.063 0.000 0.000 104 G CA -0.901 nan 45.100 nan 0.000 0.000 104 G HN 0.517 nan 8.290 nan 0.000 0.000 105 F N 1.515 121.268 119.950 -0.328 0.000 2.415 105 F HA 0.617 5.146 4.527 0.002 0.000 0.348 105 F C 0.776 176.524 175.800 -0.086 0.000 1.119 105 F CA -0.281 57.581 58.000 -0.231 0.000 1.069 105 F CB 1.668 40.502 39.000 -0.276 0.000 1.124 105 F HN 0.609 nan 8.300 nan 0.000 0.472 106 G N 4.358 112.875 108.800 -0.472 0.000 2.508 106 G HA2 0.013 3.974 3.960 0.003 0.000 0.301 106 G HA3 0.013 3.974 3.960 0.003 0.000 0.301 106 G C 0.218 175.044 174.900 -0.123 0.000 0.965 106 G CA -0.352 44.631 45.100 -0.195 0.000 1.339 106 G HN 0.730 nan 8.290 nan 0.000 0.455 107 N N 0.693 119.491 118.700 0.164 0.000 2.236 107 N HA 0.056 4.797 4.740 0.003 0.000 0.196 107 N C 0.361 176.013 175.510 0.237 0.000 1.114 107 N CA 0.119 53.385 53.050 0.360 0.000 0.859 107 N CB 0.367 39.121 38.487 0.446 0.000 0.982 107 N HN 0.637 nan 8.380 nan 0.000 0.493 108 Q N 0.114 119.973 119.800 0.098 0.000 2.284 108 Q HA 0.364 4.705 4.340 0.003 0.000 0.269 108 Q C -2.109 173.877 176.000 -0.023 0.000 1.026 108 Q CA -0.727 55.078 55.803 0.002 0.000 0.831 108 Q CB 1.182 29.919 28.738 -0.001 0.000 1.322 108 Q HN 0.010 nan 8.270 nan 0.000 0.419 109 N N 1.625 120.281 118.700 -0.073 0.000 2.455 109 N HA 0.352 5.093 4.740 0.003 0.000 0.285 109 N C -0.452 175.087 175.510 0.047 0.000 1.080 109 N CA 0.367 53.424 53.050 0.012 0.000 0.932 109 N CB 2.014 40.547 38.487 0.077 0.000 1.610 109 N HN 0.660 nan 8.380 nan 0.000 0.493 110 A N 3.149 126.014 122.820 0.075 0.000 2.019 110 A HA -0.075 4.247 4.320 0.003 0.000 0.219 110 A C 1.334 179.059 177.584 0.235 0.000 1.164 110 A CA 1.300 53.422 52.037 0.141 0.000 0.644 110 A CB -0.324 18.731 19.000 0.091 0.000 0.805 110 A HN 0.837 nan 8.150 nan 0.000 0.449 111 N N -0.781 118.048 118.700 0.215 0.000 2.325 111 N HA 0.001 4.742 4.740 0.003 0.000 0.182 111 N C 0.413 176.113 175.510 0.317 0.000 1.088 111 N CA 0.502 53.701 53.050 0.249 0.000 0.879 111 N CB 0.216 38.806 38.487 0.171 0.000 0.983 111 N HN 0.613 nan 8.380 nan 0.000 0.471 112 T N -1.007 113.746 114.554 0.332 0.000 2.754 112 T HA 0.243 4.595 4.350 0.003 0.000 0.286 112 T C -0.100 174.956 174.700 0.594 0.000 0.997 112 T CA -0.239 62.070 62.100 0.347 0.000 0.982 112 T CB 0.587 69.695 68.868 0.400 0.000 1.027 112 T HN -0.189 nan 8.240 nan 0.000 0.529 113 F N 0.231 120.320 119.950 0.232 0.000 2.470 113 F HA 0.615 5.144 4.527 0.003 0.000 0.329 113 F C 0.349 176.005 175.800 -0.241 0.000 1.072 113 F CA -2.114 55.864 58.000 -0.036 0.000 0.989 113 F CB 1.430 40.347 39.000 -0.138 0.000 1.193 113 F HN 0.646 nan 8.300 nan 0.000 0.481 114 V N 0.370 120.142 119.914 -0.236 0.000 2.667 114 V HA 0.681 4.802 4.120 0.003 0.000 0.308 114 V C -0.802 174.958 176.094 -0.556 0.000 1.048 114 V CA -0.554 61.450 62.300 -0.493 0.000 0.928 114 V CB 1.921 33.436 31.823 -0.512 0.000 1.004 114 V HN 0.821 nan 8.190 nan 0.000 0.444 115 N N 2.413 120.571 118.700 -0.903 0.000 2.655 115 N HA 0.406 5.148 4.740 0.003 0.000 0.277 115 N C -2.218 172.889 175.510 -0.671 0.000 1.177 115 N CA -0.156 52.527 53.050 -0.611 0.000 0.882 115 N CB 1.622 39.927 38.487 -0.303 0.000 1.481 115 N HN 0.803 nan 8.380 nan 0.000 0.547 116 Y N 0.133 120.384 120.300 -0.081 0.000 2.545 116 Y HA 0.422 4.973 4.550 0.003 0.000 0.348 116 Y C 0.406 176.260 175.900 -0.076 0.000 1.002 116 Y CA -0.867 57.190 58.100 -0.072 0.000 1.039 116 Y CB 1.053 39.465 38.460 -0.080 0.000 1.271 116 Y HN 0.208 nan 8.280 nan 0.000 0.467 117 Q N 1.654 121.518 119.800 0.106 0.000 2.340 117 Q HA 0.594 4.936 4.340 0.003 0.000 0.249 117 Q C -0.313 175.699 176.000 0.020 0.000 0.957 117 Q CA -0.205 55.617 55.803 0.031 0.000 0.882 117 Q CB 1.697 30.444 28.738 0.014 0.000 1.235 117 Q HN 0.901 nan 8.270 nan 0.000 0.439 118 S N -0.212 115.481 115.700 -0.012 0.000 2.661 118 S HA 0.293 4.765 4.470 0.003 0.000 0.268 118 S C -1.078 173.501 174.600 -0.036 0.000 1.162 118 S CA -0.921 57.263 58.200 -0.027 0.000 0.817 118 S CB 0.899 64.079 63.200 -0.034 0.000 1.141 118 S HN 0.410 nan 8.310 nan 0.000 0.477 119 D N 2.047 122.424 120.400 -0.038 0.000 3.168 119 D HA 0.348 4.990 4.640 0.003 0.000 0.255 119 D C 0.280 176.553 176.300 -0.046 0.000 1.314 119 D CA 0.324 54.301 54.000 -0.038 0.000 0.900 119 D CB 0.182 40.962 40.800 -0.033 0.000 1.072 119 D HN 0.732 nan 8.370 nan 0.000 0.487 120 T N -4.558 109.962 114.554 -0.057 0.000 2.804 120 T HA 0.280 4.632 4.350 0.003 0.000 0.290 120 T C 1.036 175.685 174.700 -0.084 0.000 1.099 120 T CA -0.557 61.501 62.100 -0.071 0.000 1.011 120 T CB 1.652 70.468 68.868 -0.088 0.000 1.291 120 T HN -0.252 nan 8.240 nan 0.000 0.523 121 S N -0.214 115.427 115.700 -0.099 0.000 2.561 121 S HA 0.176 4.647 4.470 0.003 0.000 0.225 121 S C 1.500 176.000 174.600 -0.167 0.000 0.977 121 S CA 0.116 58.250 58.200 -0.110 0.000 0.926 121 S CB -0.689 62.457 63.200 -0.090 0.000 0.769 121 S HN 0.536 nan 8.310 nan 0.000 0.533 122 L N 0.797 121.894 121.223 -0.211 0.000 2.591 122 L HA 0.187 4.529 4.340 0.003 0.000 0.228 122 L C 1.040 177.811 176.870 -0.165 0.000 1.133 122 L CA -0.112 54.569 54.840 -0.266 0.000 0.880 122 L CB -0.123 41.725 42.059 -0.352 0.000 1.033 122 L HN 0.117 nan 8.230 nan 0.000 0.450 123 S N 0.545 116.177 115.700 -0.114 0.000 2.546 123 S HA 0.210 4.682 4.470 0.003 0.000 0.290 123 S C 1.371 175.923 174.600 -0.080 0.000 1.262 123 S CA 0.686 58.842 58.200 -0.074 0.000 1.083 123 S CB 0.108 63.274 63.200 -0.056 0.000 0.859 123 S HN 0.659 nan 8.310 nan 0.000 0.495 124 G N 3.340 112.094 108.800 -0.076 0.000 2.155 124 G HA2 -0.294 3.668 3.960 0.003 0.000 0.257 124 G HA3 -0.294 3.668 3.960 0.003 0.000 0.257 124 G C -0.010 174.819 174.900 -0.119 0.000 0.983 124 G CA 0.698 45.745 45.100 -0.088 0.000 0.676 124 G HN 0.843 nan 8.290 nan 0.000 0.528 125 Q N 0.628 120.341 119.800 -0.146 0.000 2.256 125 Q HA 0.601 4.943 4.340 0.003 0.000 0.254 125 Q C 0.096 175.968 176.000 -0.214 0.000 0.916 125 Q CA -0.345 55.357 55.803 -0.169 0.000 0.932 125 Q CB 0.705 29.329 28.738 -0.189 0.000 1.207 125 Q HN 0.214 nan 8.270 nan 0.000 0.426 126 S N 2.159 117.712 115.700 -0.245 0.000 2.548 126 S HA 0.397 4.869 4.470 0.003 0.000 0.277 126 S C -0.824 173.540 174.600 -0.393 0.000 1.315 126 S CA -0.592 57.394 58.200 -0.357 0.000 1.050 126 S CB 1.015 63.925 63.200 -0.484 0.000 0.918 126 S HN 0.470 nan 8.310 nan 0.000 0.497 127 V N 3.047 122.761 119.914 -0.332 0.000 2.638 127 V HA 0.409 4.531 4.120 0.003 0.000 0.306 127 V C 0.451 176.455 176.094 -0.150 0.000 1.052 127 V CA -1.127 61.067 62.300 -0.177 0.000 0.885 127 V CB 2.027 33.856 31.823 0.011 0.000 0.999 127 V HN 0.996 nan 8.190 nan 0.000 0.424 128 T N 0.701 115.212 114.554 -0.072 0.000 2.900 128 T HA 0.159 4.510 4.350 0.003 0.000 0.307 128 T C 0.926 175.716 174.700 0.150 0.000 1.065 128 T CA 0.277 62.461 62.100 0.140 0.000 1.105 128 T CB 0.386 69.365 68.868 0.184 0.000 0.979 128 T HN 0.482 nan 8.240 nan 0.000 0.544 129 Y N 1.602 122.015 120.300 0.190 0.000 2.207 129 Y HA -0.176 4.375 4.550 0.003 0.000 0.287 129 Y C 2.957 178.877 175.900 0.033 0.000 1.156 129 Y CA 2.043 60.225 58.100 0.137 0.000 1.182 129 Y CB -0.244 38.288 38.460 0.120 0.000 0.979 129 Y HN 0.723 nan 8.280 nan 0.000 0.521 130 R N 0.059 120.679 120.500 0.199 0.000 2.092 130 R HA -0.074 4.268 4.340 0.003 0.000 0.231 130 R C 2.286 178.611 176.300 0.041 0.000 1.119 130 R CA 1.262 57.413 56.100 0.085 0.000 0.970 130 R CB -0.851 29.495 30.300 0.077 0.000 0.864 130 R HN 0.188 nan 8.270 nan 0.000 0.440 131 A N 1.614 124.466 122.820 0.054 0.000 1.898 131 A HA 0.077 4.399 4.320 0.003 0.000 0.216 131 A C 2.534 180.161 177.584 0.070 0.000 1.181 131 A CA 1.363 53.413 52.037 0.021 0.000 0.620 131 A CB -0.705 18.292 19.000 -0.005 0.000 0.819 131 A HN 0.525 nan 8.150 nan 0.000 0.442 132 A N -0.165 122.736 122.820 0.136 0.000 1.902 132 A HA -0.147 4.175 4.320 0.003 0.000 0.217 132 A C 2.119 179.820 177.584 0.195 0.000 1.181 132 A CA 1.819 53.996 52.037 0.234 0.000 0.623 132 A CB -0.386 18.803 19.000 0.316 0.000 0.818 132 A HN 0.536 nan 8.150 nan 0.000 0.443 133 K N -0.397 119.976 120.400 -0.045 0.000 2.057 133 K HA 0.006 4.328 4.320 0.003 0.000 0.206 133 K C 2.349 178.787 176.600 -0.269 0.000 1.050 133 K CA 1.020 57.034 56.287 -0.454 0.000 0.935 133 K CB -0.311 31.914 32.500 -0.458 0.000 0.715 133 K HN 0.419 nan 8.250 nan 0.000 0.439 134 A N 1.923 124.671 122.820 -0.121 0.000 1.908 134 A HA -0.220 4.101 4.320 0.003 0.000 0.218 134 A C 1.584 178.958 177.584 -0.349 0.000 1.181 134 A CA 2.042 53.994 52.037 -0.142 0.000 0.627 134 A CB -0.443 18.533 19.000 -0.040 0.000 0.818 134 A HN 0.182 nan 8.150 nan 0.000 0.445 135 D N -0.807 119.478 120.400 -0.193 0.000 2.103 135 D HA -0.060 4.582 4.640 0.003 0.000 0.199 135 D C 2.101 178.273 176.300 -0.213 0.000 0.978 135 D CA 1.801 55.666 54.000 -0.224 0.000 0.829 135 D CB -0.708 40.204 40.800 0.186 0.000 0.981 135 D HN 0.387 nan 8.370 nan 0.000 0.464 136 T N 0.598 115.105 114.554 -0.079 0.000 2.674 136 T HA -0.124 4.228 4.350 0.003 0.000 0.265 136 T C 1.694 176.392 174.700 -0.004 0.000 1.039 136 T CA 0.888 62.974 62.100 -0.023 0.000 1.150 136 T CB -0.404 68.440 68.868 -0.041 0.000 0.864 136 T HN 0.051 nan 8.240 nan 0.000 0.427 137 F N 1.499 121.447 119.950 -0.002 0.000 2.325 137 F HA 0.196 4.725 4.527 0.003 0.000 0.299 137 F C 2.562 178.238 175.800 -0.206 0.000 1.090 137 F CA 0.072 58.058 58.000 -0.024 0.000 1.392 137 F CB -1.405 37.490 39.000 -0.175 0.000 1.053 137 F HN 0.208 nan 8.300 nan 0.000 0.521 138 G N -0.651 107.886 108.800 -0.438 0.000 2.453 138 G HA2 -0.281 3.681 3.960 0.003 0.000 0.215 138 G HA3 -0.281 3.681 3.960 0.003 0.000 0.215 138 G C 1.463 176.101 174.900 -0.437 0.000 1.201 138 G CA 0.839 45.388 45.100 -0.920 0.000 0.784 138 G HN 0.282 nan 8.290 nan 0.000 0.545 139 Y N -0.064 120.106 120.300 -0.217 0.000 2.242 139 Y HA 0.053 4.605 4.550 0.003 0.000 0.291 139 Y C 2.859 178.807 175.900 0.080 0.000 1.137 139 Y CA 1.120 59.239 58.100 0.032 0.000 1.181 139 Y CB -0.503 37.997 38.460 0.066 0.000 0.989 139 Y HN 0.168 nan 8.280 nan 0.000 0.527 140 M N -0.690 119.058 119.600 0.246 0.000 2.080 140 M HA -0.276 4.205 4.480 0.003 0.000 0.260 140 M C 2.141 178.574 176.300 0.221 0.000 1.068 140 M CA 2.210 57.659 55.300 0.248 0.000 1.109 140 M CB -0.184 32.619 32.600 0.339 0.000 1.342 140 M HN 0.144 nan 8.290 nan 0.000 0.405 141 S N 0.216 116.045 115.700 0.216 0.000 2.368 141 S HA -0.198 4.274 4.470 0.003 0.000 0.224 141 S C 1.676 176.365 174.600 0.149 0.000 1.029 141 S CA 1.656 59.967 58.200 0.185 0.000 0.988 141 S CB -0.439 62.863 63.200 0.169 0.000 0.838 141 S HN 0.607 nan 8.310 nan 0.000 0.462 142 E N 1.133 121.426 120.200 0.155 0.000 2.058 142 E HA -0.160 4.191 4.350 0.003 0.000 0.194 142 E C 1.970 178.660 176.600 0.150 0.000 0.997 142 E CA 1.021 57.519 56.400 0.163 0.000 0.801 142 E CB -0.187 29.649 29.700 0.227 0.000 0.746 142 E HN 0.429 nan 8.360 nan 0.000 0.450 143 L N 0.373 121.693 121.223 0.163 0.000 2.017 143 L HA -0.180 4.161 4.340 0.003 0.000 0.208 143 L C 2.693 179.628 176.870 0.109 0.000 1.073 143 L CA 0.557 55.475 54.840 0.130 0.000 0.745 143 L CB -0.395 41.741 42.059 0.129 0.000 0.894 143 L HN 0.275 nan 8.230 nan 0.000 0.432 144 L N 0.257 121.551 121.223 0.118 0.000 2.093 144 L HA -0.196 4.146 4.340 0.003 0.000 0.208 144 L C 2.499 179.423 176.870 0.091 0.000 1.085 144 L CA 1.747 56.647 54.840 0.101 0.000 0.755 144 L CB -0.616 41.510 42.059 0.112 0.000 0.904 144 L HN 0.140 nan 8.230 nan 0.000 0.435 145 K N -0.367 120.092 120.400 0.098 0.000 2.097 145 K HA -0.249 4.072 4.320 0.003 0.000 0.206 145 K C 2.296 178.940 176.600 0.073 0.000 1.049 145 K CA 1.607 57.945 56.287 0.085 0.000 0.933 145 K CB -0.134 32.419 32.500 0.087 0.000 0.717 145 K HN 0.319 nan 8.250 nan 0.000 0.442 146 K N 0.140 120.587 120.400 0.077 0.000 2.026 146 K HA -0.140 4.182 4.320 0.003 0.000 0.208 146 K C 1.960 178.593 176.600 0.056 0.000 1.048 146 K CA 1.351 57.678 56.287 0.066 0.000 0.929 146 K CB -0.215 32.328 32.500 0.073 0.000 0.713 146 K HN 0.223 nan 8.250 nan 0.000 0.439 147 A N 0.525 123.380 122.820 0.058 0.000 1.902 147 A HA -0.120 4.201 4.320 0.003 0.000 0.217 147 A C 2.172 179.782 177.584 0.042 0.000 1.181 147 A CA 2.103 54.169 52.037 0.048 0.000 0.623 147 A CB -0.978 18.051 19.000 0.050 0.000 0.818 147 A HN 0.456 nan 8.150 nan 0.000 0.443 148 T N 0.388 114.970 114.554 0.047 0.000 2.708 148 T HA -0.133 4.219 4.350 0.003 0.000 0.266 148 T C 1.492 176.214 174.700 0.036 0.000 1.037 148 T CA 1.618 63.743 62.100 0.041 0.000 1.146 148 T CB -0.453 68.444 68.868 0.048 0.000 0.865 148 T HN 0.459 nan 8.240 nan 0.000 0.435 149 D N 0.845 121.269 120.400 0.040 0.000 2.178 149 D HA -0.082 4.559 4.640 0.003 0.000 0.201 149 D C 2.125 178.443 176.300 0.030 0.000 0.980 149 D CA 0.841 54.862 54.000 0.035 0.000 0.842 149 D CB -0.356 40.467 40.800 0.038 0.000 0.948 149 D HN 0.431 nan 8.370 nan 0.000 0.472 150 Q N -0.498 119.320 119.800 0.031 0.000 2.291 150 Q HA -0.044 4.297 4.340 0.003 0.000 0.205 150 Q C 0.974 176.988 176.000 0.023 0.000 0.970 150 Q CA 1.284 57.103 55.803 0.027 0.000 0.876 150 Q CB 0.137 28.892 28.738 0.029 0.000 0.935 150 Q HN 0.352 nan 8.270 nan 0.000 0.455 151 G N -1.450 107.364 108.800 0.023 0.000 2.144 151 G HA2 -0.288 3.674 3.960 0.003 0.000 0.218 151 G HA3 -0.288 3.674 3.960 0.003 0.000 0.218 151 G C 0.635 175.546 174.900 0.019 0.000 0.988 151 G CA 0.370 45.481 45.100 0.020 0.000 0.659 151 G HN 0.490 nan 8.290 nan 0.000 0.522 152 A N -0.468 122.366 122.820 0.022 0.000 2.067 152 A HA 0.438 4.760 4.320 0.003 0.000 0.219 152 A C 1.870 179.465 177.584 0.019 0.000 1.158 152 A CA 1.600 53.649 52.037 0.021 0.000 0.661 152 A CB -0.140 18.875 19.000 0.025 0.000 0.801 152 A HN 0.942 nan 8.150 nan 0.000 0.452 153 L N -0.790 120.444 121.223 0.019 0.000 3.110 153 L HA 0.192 4.534 4.340 0.003 0.000 0.266 153 L C 0.333 177.210 176.870 0.012 0.000 1.257 153 L CA -0.280 54.569 54.840 0.015 0.000 1.038 153 L CB 0.353 42.423 42.059 0.018 0.000 1.395 153 L HN 0.051 nan 8.230 nan 0.000 0.566 154 D N 0.308 120.715 120.400 0.012 0.000 2.269 154 D HA -0.116 4.525 4.640 0.003 0.000 0.208 154 D C 1.908 178.212 176.300 0.006 0.000 0.963 154 D CA 0.978 54.984 54.000 0.010 0.000 0.864 154 D CB 0.312 41.118 40.800 0.010 0.000 0.936 154 D HN 0.265 nan 8.370 nan 0.000 0.505 155 Q N -0.055 119.749 119.800 0.006 0.000 2.451 155 Q HA 0.017 4.358 4.340 0.003 0.000 0.206 155 Q C 1.922 177.922 176.000 0.001 0.000 0.947 155 Q CA 0.367 56.172 55.803 0.004 0.000 0.937 155 Q CB 0.498 29.238 28.738 0.004 0.000 1.025 155 Q HN 0.405 nan 8.270 nan 0.000 0.511 156 V N -4.582 115.332 119.914 0.001 0.000 3.548 156 V HA 0.351 4.472 4.120 0.003 0.000 0.279 156 V C 0.550 176.641 176.094 -0.005 0.000 1.446 156 V CA -0.057 62.241 62.300 -0.003 0.000 1.023 156 V CB 0.284 32.105 31.823 -0.003 0.000 0.820 156 V HN -0.008 nan 8.190 nan 0.000 0.438 157 L N 2.360 123.582 121.223 -0.001 0.000 2.365 157 L HA 0.707 5.048 4.340 0.003 0.000 0.273 157 L C 0.473 177.343 176.870 0.000 0.000 1.000 157 L CA -0.392 54.447 54.840 -0.002 0.000 0.819 157 L CB 2.225 44.285 42.059 0.002 0.000 1.284 157 L HN 0.330 nan 8.230 nan 0.000 0.418 158 S N 1.456 117.155 115.700 -0.002 0.000 2.634 158 S HA 0.190 4.661 4.470 0.003 0.000 0.261 158 S C 0.997 175.599 174.600 0.004 0.000 1.271 158 S CA -0.413 57.787 58.200 0.000 0.000 0.985 158 S CB 1.352 64.550 63.200 -0.002 0.000 0.968 158 S HN 0.709 nan 8.310 nan 0.000 0.568 159 R N 0.918 121.421 120.500 0.005 0.000 2.103 159 R HA -0.114 4.228 4.340 0.003 0.000 0.242 159 R C 1.765 178.070 176.300 0.009 0.000 1.142 159 R CA 2.274 58.379 56.100 0.009 0.000 0.960 159 R CB -1.208 29.097 30.300 0.008 0.000 0.858 159 R HN 0.837 nan 8.270 nan 0.000 0.439 160 E N 0.243 120.446 120.200 0.006 0.000 2.152 160 E HA -0.081 4.270 4.350 0.003 0.000 0.192 160 E C 1.587 178.190 176.600 0.005 0.000 0.983 160 E CA 1.371 57.774 56.400 0.006 0.000 0.818 160 E CB -0.148 29.554 29.700 0.002 0.000 0.758 160 E HN 0.399 nan 8.360 nan 0.000 0.467 161 D N 0.706 121.107 120.400 0.001 0.000 2.097 161 D HA -0.132 4.509 4.640 0.003 0.000 0.195 161 D C 1.612 177.916 176.300 0.007 0.000 0.989 161 D CA 1.066 55.064 54.000 -0.003 0.000 0.827 161 D CB -0.139 40.655 40.800 -0.009 0.000 0.966 161 D HN 0.131 nan 8.370 nan 0.000 0.456 162 K N 0.444 120.852 120.400 0.013 0.000 2.063 162 K HA -0.127 4.195 4.320 0.003 0.000 0.208 162 K C 1.628 178.248 176.600 0.033 0.000 1.048 162 K CA 1.196 57.497 56.287 0.023 0.000 0.928 162 K CB 0.042 32.556 32.500 0.022 0.000 0.713 162 K HN 0.073 nan 8.250 nan 0.000 0.442 163 D N 0.473 120.890 120.400 0.028 0.000 2.144 163 D HA -0.102 4.540 4.640 0.003 0.000 0.200 163 D C 1.848 178.173 176.300 0.043 0.000 0.978 163 D CA 1.251 55.271 54.000 0.033 0.000 0.833 163 D CB -0.177 40.638 40.800 0.025 0.000 0.961 163 D HN 0.209 nan 8.370 nan 0.000 0.470 164 A N 0.709 123.551 122.820 0.036 0.000 1.898 164 A HA -0.109 4.213 4.320 0.003 0.000 0.216 164 A C 2.146 179.774 177.584 0.074 0.000 1.181 164 A CA 0.862 52.925 52.037 0.043 0.000 0.620 164 A CB -0.633 18.376 19.000 0.014 0.000 0.819 164 A HN 0.230 nan 8.150 nan 0.000 0.442 165 L N -0.045 121.215 121.223 0.061 0.000 2.056 165 L HA -0.085 4.256 4.340 0.003 0.000 0.207 165 L C 2.493 179.454 176.870 0.152 0.000 1.078 165 L CA 2.542 57.441 54.840 0.098 0.000 0.749 165 L CB -0.654 41.439 42.059 0.056 0.000 0.901 165 L HN 0.279 nan 8.230 nan 0.000 0.433 166 S N -0.519 115.243 115.700 0.102 0.000 2.370 166 S HA -0.263 4.209 4.470 0.003 0.000 0.226 166 S C 1.853 176.509 174.600 0.095 0.000 1.033 166 S CA 1.508 59.764 58.200 0.092 0.000 1.011 166 S CB -0.396 62.842 63.200 0.065 0.000 0.852 166 S HN 0.628 nan 8.310 nan 0.000 0.457 167 E N 0.283 120.542 120.200 0.098 0.000 2.058 167 E HA -0.215 4.137 4.350 0.003 0.000 0.194 167 E C 1.890 178.559 176.600 0.115 0.000 0.997 167 E CA 1.226 57.681 56.400 0.091 0.000 0.801 167 E CB -0.246 29.506 29.700 0.088 0.000 0.746 167 E HN 0.532 nan 8.360 nan 0.000 0.450 168 F N 1.232 121.198 119.950 0.028 0.000 2.134 168 F HA -0.128 4.401 4.527 0.003 0.000 0.299 168 F C 1.888 177.736 175.800 0.081 0.000 1.097 168 F CA 1.327 59.347 58.000 0.034 0.000 1.264 168 F CB -0.145 38.845 39.000 -0.016 0.000 1.001 168 F HN 0.005 nan 8.300 nan 0.000 0.479 169 L N -0.851 120.380 121.223 0.013 0.000 2.093 169 L HA -0.181 4.161 4.340 0.003 0.000 0.208 169 L C 2.755 179.607 176.870 -0.030 0.000 1.085 169 L CA 1.299 56.123 54.840 -0.026 0.000 0.755 169 L CB -1.049 41.076 42.059 0.110 0.000 0.904 169 L HN 0.207 nan 8.230 nan 0.000 0.435 170 S N 0.022 115.721 115.700 -0.002 0.000 2.365 170 S HA -0.284 4.187 4.470 0.003 0.000 0.225 170 S C 1.667 176.247 174.600 -0.033 0.000 1.039 170 S CA 2.245 60.447 58.200 0.002 0.000 1.033 170 S CB -0.152 63.057 63.200 0.016 0.000 0.887 170 S HN 0.527 nan 8.310 nan 0.000 0.447 171 D N -0.968 119.389 120.400 -0.072 0.000 2.183 171 D HA 0.003 4.644 4.640 0.003 0.000 0.205 171 D C 1.680 177.894 176.300 -0.143 0.000 0.962 171 D CA 0.660 54.609 54.000 -0.085 0.000 0.849 171 D CB -0.300 40.466 40.800 -0.056 0.000 0.978 171 D HN 0.430 nan 8.370 nan 0.000 0.488 172 F N 0.473 120.155 119.950 -0.447 0.000 2.134 172 F HA 0.090 4.619 4.527 0.003 0.000 0.299 172 F C 2.099 177.751 175.800 -0.247 0.000 1.097 172 F CA 1.844 59.552 58.000 -0.488 0.000 1.264 172 F CB -0.238 38.199 39.000 -0.938 0.000 1.001 172 F HN 0.046 nan 8.300 nan 0.000 0.479 173 G N -1.278 107.444 108.800 -0.129 0.000 3.042 173 G HA2 -0.069 3.892 3.960 0.003 0.000 0.212 173 G HA3 -0.069 3.892 3.960 0.003 0.000 0.212 173 G C -0.066 174.798 174.900 -0.059 0.000 1.166 173 G CA 0.547 45.578 45.100 -0.116 0.000 0.767 173 G HN 0.339 nan 8.290 nan 0.000 0.546 174 D N -0.359 120.011 120.400 -0.050 0.000 2.697 174 D HA -0.161 4.480 4.640 0.003 0.000 0.238 174 D C 0.453 176.792 176.300 0.066 0.000 1.152 174 D CA 0.301 54.304 54.000 0.005 0.000 0.666 174 D CB -1.444 39.363 40.800 0.011 0.000 1.037 174 D HN 0.287 nan 8.370 nan 0.000 0.423 175 L N 0.268 121.523 121.223 0.054 0.000 2.436 175 L HA 0.279 4.621 4.340 0.003 0.000 0.265 175 L C 1.643 178.528 176.870 0.024 0.000 1.168 175 L CA -0.407 54.473 54.840 0.067 0.000 0.815 175 L CB 0.868 42.968 42.059 0.067 0.000 1.109 175 L HN 0.269 nan 8.230 nan 0.000 0.462 176 S N -0.235 115.471 115.700 0.011 0.000 2.598 176 S HA -0.021 4.450 4.470 0.003 0.000 0.256 176 S C 0.639 175.243 174.600 0.007 0.000 1.350 176 S CA -0.496 57.701 58.200 -0.006 0.000 0.984 176 S CB 0.595 63.786 63.200 -0.015 0.000 0.930 176 S HN 0.612 nan 8.310 nan 0.000 0.577 177 D N 0.993 121.394 120.400 0.001 0.000 2.218 177 D HA -0.079 4.562 4.640 0.003 0.000 0.204 177 D C 1.154 177.463 176.300 0.014 0.000 0.976 177 D CA 1.510 55.514 54.000 0.007 0.000 0.853 177 D CB -0.423 40.378 40.800 0.002 0.000 0.939 177 D HN 0.863 nan 8.370 nan 0.000 0.481 178 D N -1.119 119.290 120.400 0.015 0.000 2.325 178 D HA 0.152 4.793 4.640 0.003 0.000 0.225 178 D C 1.313 177.633 176.300 0.033 0.000 1.096 178 D CA 0.428 54.441 54.000 0.021 0.000 0.844 178 D CB -0.037 40.773 40.800 0.017 0.000 0.925 178 D HN 0.165 nan 8.370 nan 0.000 0.513 179 G N 0.413 109.236 108.800 0.038 0.000 2.131 179 G HA2 -0.268 3.694 3.960 0.003 0.000 0.223 179 G HA3 -0.268 3.694 3.960 0.003 0.000 0.223 179 G C 0.027 174.972 174.900 0.075 0.000 0.990 179 G CA -0.310 44.823 45.100 0.055 0.000 0.671 179 G HN 0.449 nan 8.290 nan 0.000 0.521 180 R N -0.856 119.684 120.500 0.067 0.000 2.604 180 R HA 0.537 4.879 4.340 0.003 0.000 0.287 180 R C -0.599 175.756 176.300 0.092 0.000 0.970 180 R CA -0.973 55.181 56.100 0.090 0.000 0.946 180 R CB 1.315 31.652 30.300 0.061 0.000 1.127 180 R HN 0.180 nan 8.270 nan 0.000 0.473 181 Y N 3.094 123.385 120.300 -0.015 0.000 2.404 181 Y HA 0.189 4.741 4.550 0.003 0.000 0.344 181 Y C -0.030 175.800 175.900 -0.116 0.000 0.995 181 Y CA -0.347 57.672 58.100 -0.136 0.000 1.201 181 Y CB 0.425 38.671 38.460 -0.356 0.000 1.151 181 Y HN 0.509 nan 8.280 nan 0.000 0.517 182 L N 6.268 127.084 121.223 -0.678 0.000 3.122 182 L HA 0.484 4.825 4.340 0.003 0.000 0.274 182 L C 0.665 177.128 176.870 -0.679 0.000 1.222 182 L CA 0.147 54.665 54.840 -0.536 0.000 1.028 182 L CB -0.170 41.739 42.059 -0.250 0.000 1.386 182 L HN 0.961 nan 8.230 nan 0.000 0.578 183 G N 0.084 108.122 108.800 -1.269 0.000 2.525 183 G HA2 0.034 3.996 3.960 0.003 0.000 0.685 183 G HA3 0.034 3.996 3.960 0.003 0.000 0.685 183 G C -0.896 173.801 174.900 -0.338 0.000 1.290 183 G CA -0.146 44.522 45.100 -0.720 0.000 0.915 183 G HN 0.135 nan 8.290 nan 0.000 0.548 184 S N -1.924 113.680 115.700 -0.160 0.000 2.565 184 S HA 0.671 5.142 4.470 0.003 0.000 0.274 184 S C 1.303 175.813 174.600 -0.150 0.000 1.144 184 S CA 0.825 58.976 58.200 -0.082 0.000 0.849 184 S CB 1.035 64.260 63.200 0.042 0.000 1.103 184 S HN 2.390 nan 8.310 nan 0.000 0.455 185 S N 3.050 118.667 115.700 -0.139 0.000 2.442 185 S HA -0.103 4.369 4.470 0.003 0.000 0.236 185 S C 1.523 176.039 174.600 -0.141 0.000 1.007 185 S CA 0.828 58.906 58.200 -0.203 0.000 0.965 185 S CB -0.458 62.741 63.200 -0.002 0.000 0.773 185 S HN 0.745 nan 8.310 nan 0.000 0.504 186 R N 1.184 121.643 120.500 -0.069 0.000 2.200 186 R HA 0.075 4.416 4.340 0.003 0.000 0.234 186 R C 2.456 178.727 176.300 -0.048 0.000 1.127 186 R CA 1.221 57.298 56.100 -0.038 0.000 0.989 186 R CB -0.289 29.989 30.300 -0.037 0.000 0.869 186 R HN 0.502 nan 8.270 nan 0.000 0.459 187 R N 0.208 120.650 120.500 -0.096 0.000 2.189 187 R HA 0.053 4.395 4.340 0.003 0.000 0.218 187 R C 0.983 177.223 176.300 -0.099 0.000 1.074 187 R CA 0.592 56.634 56.100 -0.097 0.000 0.991 187 R CB 0.012 30.227 30.300 -0.142 0.000 0.883 187 R HN 0.324 nan 8.270 nan 0.000 0.457 188 G N -0.210 108.499 108.800 -0.153 0.000 2.660 188 G HA2 -0.255 3.707 3.960 0.003 0.000 0.247 188 G HA3 -0.255 3.707 3.960 0.003 0.000 0.247 188 G C -1.266 173.461 174.900 -0.288 0.000 1.328 188 G CA -0.812 44.245 45.100 -0.072 0.000 0.884 188 G HN 0.189 nan 8.290 nan 0.000 0.531 189 Y N -0.366 119.939 120.300 0.008 0.000 2.477 189 Y HA 0.502 5.054 4.550 0.003 0.000 0.347 189 Y C 0.852 176.758 175.900 0.010 0.000 0.981 189 Y CA -0.664 57.440 58.100 0.006 0.000 1.033 189 Y CB 2.301 40.769 38.460 0.015 0.000 1.245 189 Y HN 0.477 nan 8.280 nan 0.000 0.455 190 D N 0.340 120.826 120.400 0.143 0.000 2.249 190 D HA -0.025 4.617 4.640 0.003 0.000 0.205 190 D C 0.101 176.463 176.300 0.103 0.000 0.962 190 D CA 1.016 55.072 54.000 0.094 0.000 0.860 190 D CB 0.569 41.399 40.800 0.050 0.000 0.955 190 D HN 0.233 nan 8.370 nan 0.000 0.505 191 S N 0.039 115.822 115.700 0.138 0.000 2.594 191 S HA 0.246 4.718 4.470 0.003 0.000 0.296 191 S C -0.904 173.731 174.600 0.059 0.000 1.124 191 S CA -0.673 57.578 58.200 0.084 0.000 1.011 191 S CB 1.871 65.108 63.200 0.061 0.000 1.016 191 S HN -0.131 nan 8.310 nan 0.000 0.485 192 E N 4.215 124.407 120.200 -0.013 0.000 2.360 192 E HA 0.351 4.703 4.350 0.003 0.000 0.269 192 E C -2.450 174.029 176.600 -0.202 0.000 1.022 192 E CA -1.384 54.936 56.400 -0.133 0.000 0.887 192 E CB 0.516 30.167 29.700 -0.081 0.000 0.990 192 E HN 0.289 nan 8.360 nan 0.000 0.426 193 P HA 0.182 nan 4.420 nan 0.000 0.271 193 P C -0.410 176.795 177.300 -0.158 0.000 1.216 193 P CA 0.032 62.981 63.100 -0.252 0.000 0.771 193 P CB 1.453 32.950 31.700 -0.339 0.000 0.864 194 G N 1.157 109.887 108.800 -0.117 0.000 3.302 194 G HA2 0.687 4.648 3.960 0.003 0.000 0.170 194 G HA3 0.687 4.648 3.960 0.003 0.000 0.170 194 G C -1.089 173.756 174.900 -0.090 0.000 1.119 194 G CA -0.292 44.749 45.100 -0.098 0.000 0.826 194 G HN 0.607 nan 8.290 nan 0.000 0.646 195 A N -1.914 120.850 122.820 -0.094 0.000 2.281 195 A HA 0.790 5.112 4.320 0.003 0.000 0.329 195 A C 1.102 178.610 177.584 -0.126 0.000 1.122 195 A CA 0.834 52.820 52.037 -0.085 0.000 0.850 195 A CB 0.431 19.392 19.000 -0.065 0.000 1.207 195 A HN 2.535 nan 8.150 nan 0.000 0.495 196 G N -0.700 108.038 108.800 -0.103 0.000 2.591 196 G HA2 -0.248 3.714 3.960 0.003 0.000 0.298 196 G HA3 -0.248 3.714 3.960 0.003 0.000 0.298 196 G C 0.485 175.232 174.900 -0.255 0.000 1.195 196 G CA 0.587 45.610 45.100 -0.129 0.000 0.989 196 G HN 1.274 nan 8.290 nan 0.000 0.551 197 L N 1.413 122.411 121.223 -0.375 0.000 2.685 197 L HA 0.277 4.618 4.340 0.003 0.000 0.233 197 L C 0.957 177.203 176.870 -1.040 0.000 1.173 197 L CA 0.065 54.417 54.840 -0.813 0.000 0.961 197 L CB -0.154 41.659 42.059 -0.411 0.000 1.217 197 L HN 0.395 nan 8.230 nan 0.000 0.478 198 N N 0.498 118.825 118.700 -0.622 0.000 2.968 198 N HA 0.062 4.804 4.740 0.003 0.000 0.271 198 N C 0.648 175.961 175.510 -0.328 0.000 1.174 198 N CA -0.229 52.584 53.050 -0.395 0.000 1.096 198 N CB 0.067 38.427 38.487 -0.211 0.000 1.403 198 N HN 0.014 nan 8.380 nan 0.000 0.522 199 F N 1.078 121.014 119.950 -0.023 0.000 2.407 199 F HA 0.237 4.765 4.527 0.003 0.000 0.299 199 F C 2.005 177.784 175.800 -0.035 0.000 1.097 199 F CA 0.659 58.645 58.000 -0.023 0.000 1.422 199 F CB -0.763 38.241 39.000 0.007 0.000 1.067 199 F HN 0.440 nan 8.300 nan 0.000 0.539 200 G N 0.232 109.093 108.800 0.102 0.000 2.760 200 G HA2 -0.004 3.958 3.960 0.003 0.000 0.246 200 G HA3 -0.004 3.958 3.960 0.003 0.000 0.246 200 G C -0.355 174.680 174.900 0.226 0.000 1.359 200 G CA -0.482 44.672 45.100 0.091 0.000 0.861 200 G HN 0.620 nan 8.290 nan 0.000 0.541 201 T N -2.117 112.615 114.554 0.298 0.000 2.949 201 T HA 0.657 5.009 4.350 0.003 0.000 0.300 201 T C -0.306 174.520 174.700 0.210 0.000 0.988 201 T CA -0.276 61.957 62.100 0.223 0.000 0.993 201 T CB 1.920 70.859 68.868 0.118 0.000 0.984 201 T HN 0.759 nan 8.240 nan 0.000 0.442 202 E N 2.234 122.447 120.200 0.021 0.000 2.398 202 E HA 0.146 4.498 4.350 0.003 0.000 0.263 202 E C -0.002 176.482 176.600 -0.193 0.000 1.046 202 E CA -0.351 55.860 56.400 -0.315 0.000 0.908 202 E CB 0.815 30.311 29.700 -0.341 0.000 0.963 202 E HN 0.516 nan 8.360 nan 0.000 0.431 203 K N 2.855 123.113 120.400 -0.238 0.000 2.368 203 K HA 0.111 4.432 4.320 0.003 0.000 0.282 203 K C -0.085 176.382 176.600 -0.220 0.000 1.035 203 K CA 0.015 56.192 56.287 -0.183 0.000 0.973 203 K CB 0.632 33.029 32.500 -0.173 0.000 0.957 203 K HN 0.210 nan 8.250 nan 0.000 0.474 204 K N 3.798 124.077 120.400 -0.202 0.000 2.237 204 K HA 0.187 4.509 4.320 0.003 0.000 0.270 204 K C -2.095 174.318 176.600 -0.311 0.000 1.015 204 K CA -1.611 54.549 56.287 -0.210 0.000 0.949 204 K CB 0.366 32.782 32.500 -0.139 0.000 0.976 204 K HN 0.423 nan 8.250 nan 0.000 0.472 205 P HA 0.099 nan 4.420 nan 0.000 0.274 205 P C -0.708 176.493 177.300 -0.166 0.000 1.231 205 P CA -0.196 62.763 63.100 -0.234 0.000 0.790 205 P CB 0.411 32.030 31.700 -0.135 0.000 0.951 206 F N 0.436 120.479 119.950 0.156 0.000 2.403 206 F HA 0.398 4.927 4.527 0.003 0.000 0.320 206 F C 1.450 177.399 175.800 0.247 0.000 1.176 206 F CA -0.525 57.565 58.000 0.150 0.000 1.206 206 F CB -0.384 38.687 39.000 0.118 0.000 1.235 206 F HN 0.330 nan 8.300 nan 0.000 0.565 207 A N 2.351 125.370 122.820 0.332 0.000 2.332 207 A HA 0.279 4.601 4.320 0.003 0.000 0.258 207 A C 1.318 178.844 177.584 -0.098 0.000 1.087 207 A CA -0.457 51.664 52.037 0.140 0.000 0.802 207 A CB 0.196 19.230 19.000 0.058 0.000 1.042 207 A HN 1.011 nan 8.150 nan 0.000 0.489 208 M N 0.006 119.277 119.600 -0.548 0.000 2.067 208 M HA -0.210 4.272 4.480 0.003 0.000 0.260 208 M C 2.198 178.283 176.300 -0.358 0.000 1.069 208 M CA 2.392 57.105 55.300 -0.979 0.000 1.117 208 M CB -0.307 31.712 32.600 -0.969 0.000 1.334 208 M HN 0.970 nan 8.290 nan 0.000 0.407 209 Q N 0.108 119.783 119.800 -0.209 0.000 2.084 209 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 209 Q C 1.618 177.569 176.000 -0.081 0.000 0.978 209 Q CA 2.059 57.793 55.803 -0.114 0.000 0.844 209 Q CB -0.099 28.593 28.738 -0.078 0.000 0.898 209 Q HN 0.641 nan 8.270 nan 0.000 0.426 210 E N -0.418 119.743 120.200 -0.066 0.000 2.038 210 E HA -0.207 4.145 4.350 0.003 0.000 0.195 210 E C 2.109 178.681 176.600 -0.046 0.000 1.000 210 E CA 1.678 58.045 56.400 -0.056 0.000 0.803 210 E CB -0.096 29.578 29.700 -0.044 0.000 0.750 210 E HN 0.210 nan 8.360 nan 0.000 0.448 211 V N 1.590 121.505 119.914 0.003 0.000 2.295 211 V HA -0.269 3.853 4.120 0.003 0.000 0.246 211 V C 2.306 178.404 176.094 0.007 0.000 1.049 211 V CA 1.655 63.990 62.300 0.060 0.000 1.024 211 V CB -0.423 31.528 31.823 0.214 0.000 0.648 211 V HN 0.256 nan 8.190 nan 0.000 0.447 212 I N -0.560 119.999 120.570 -0.019 0.000 2.179 212 I HA -0.196 3.976 4.170 0.003 0.000 0.242 212 I C 2.611 178.704 176.117 -0.042 0.000 1.088 212 I CA 1.363 62.648 61.300 -0.025 0.000 1.357 212 I CB -0.401 37.582 38.000 -0.028 0.000 1.051 212 I HN 0.205 nan 8.210 nan 0.000 0.409 213 R N 0.627 121.098 120.500 -0.047 0.000 2.276 213 R HA -0.014 4.328 4.340 0.003 0.000 0.203 213 R C 2.347 178.613 176.300 -0.058 0.000 1.017 213 R CA 1.229 57.299 56.100 -0.050 0.000 1.010 213 R CB -0.638 29.633 30.300 -0.048 0.000 0.900 213 R HN 0.484 nan 8.270 nan 0.000 0.469 214 S N -0.453 115.210 115.700 -0.060 0.000 2.436 214 S HA -0.003 4.468 4.470 0.003 0.000 0.228 214 S C 1.518 176.084 174.600 -0.056 0.000 1.014 214 S CA 0.741 58.906 58.200 -0.058 0.000 0.950 214 S CB -0.105 63.052 63.200 -0.071 0.000 0.784 214 S HN 0.424 nan 8.310 nan 0.000 0.504 215 G N 2.177 110.921 108.800 -0.094 0.000 2.198 215 G HA2 -0.298 3.664 3.960 0.003 0.000 0.260 215 G HA3 -0.298 3.664 3.960 0.003 0.000 0.260 215 G C 0.540 175.311 174.900 -0.215 0.000 1.025 215 G CA 0.449 45.443 45.100 -0.176 0.000 0.769 215 G HN 1.085 nan 8.290 nan 0.000 0.507 216 I N -2.637 117.883 120.570 -0.084 0.000 2.916 216 I HA 0.237 4.409 4.170 0.003 0.000 0.267 216 I C 1.823 177.764 176.117 -0.293 0.000 1.263 216 I CA 1.175 62.489 61.300 0.023 0.000 1.471 216 I CB -0.182 37.857 38.000 0.064 0.000 1.089 216 I HN 0.132 nan 8.210 nan 0.000 0.468 217 G N 1.945 110.365 108.800 -0.634 0.000 3.284 217 G HA2 0.077 4.038 3.960 0.003 0.000 0.236 217 G HA3 0.077 4.038 3.960 0.003 0.000 0.236 217 G C 1.573 175.908 174.900 -0.942 0.000 1.158 217 G CA -0.084 44.074 45.100 -1.571 0.000 0.774 217 G HN 0.562 nan 8.290 nan 0.000 0.545 218 R N -0.218 119.953 120.500 -0.548 0.000 2.237 218 R HA 0.053 4.395 4.340 0.003 0.000 0.219 218 R C 1.388 177.588 176.300 -0.168 0.000 1.080 218 R CA 1.223 57.114 56.100 -0.347 0.000 0.995 218 R CB -0.337 29.694 30.300 -0.448 0.000 0.875 218 R HN 0.316 nan 8.270 nan 0.000 0.462 219 N N -0.410 118.245 118.700 -0.076 0.000 2.205 219 N HA 0.023 4.765 4.740 0.003 0.000 0.201 219 N C 0.344 176.097 175.510 0.406 0.000 1.128 219 N CA -0.235 52.935 53.050 0.200 0.000 0.867 219 N CB 0.266 38.942 38.487 0.315 0.000 0.996 219 N HN 0.064 nan 8.380 nan 0.000 0.503 220 F N 1.730 121.792 119.950 0.186 0.000 2.171 220 F HA -0.101 4.427 4.527 0.003 0.000 0.300 220 F C 2.812 178.564 175.800 -0.081 0.000 1.090 220 F CA 0.734 58.807 58.000 0.121 0.000 1.293 220 F CB -1.141 37.943 39.000 0.140 0.000 1.013 220 F HN 0.086 nan 8.300 nan 0.000 0.486 221 S N -0.268 115.546 115.700 0.190 0.000 2.474 221 S HA -0.228 4.243 4.470 0.003 0.000 0.235 221 S C 1.962 176.607 174.600 0.074 0.000 0.997 221 S CA 0.391 58.629 58.200 0.063 0.000 0.949 221 S CB -1.558 61.809 63.200 0.279 0.000 0.766 221 S HN 0.326 nan 8.310 nan 0.000 0.517 222 F N 3.339 123.313 119.950 0.040 0.000 2.154 222 F HA -0.146 4.383 4.527 0.003 0.000 0.301 222 F C 1.534 177.343 175.800 0.016 0.000 1.087 222 F CA 1.894 59.937 58.000 0.071 0.000 1.274 222 F CB -0.518 38.550 39.000 0.115 0.000 1.009 222 F HN 0.125 nan 8.300 nan 0.000 0.485 223 D N -0.079 120.300 120.400 -0.035 0.000 2.228 223 D HA -0.201 4.440 4.640 0.003 0.000 0.203 223 D C 1.731 177.989 176.300 -0.070 0.000 0.988 223 D CA 1.374 55.291 54.000 -0.137 0.000 0.864 223 D CB -0.429 40.207 40.800 -0.273 0.000 0.928 223 D HN 0.341 nan 8.370 nan 0.000 0.469 224 F N 0.218 120.183 119.950 0.025 0.000 2.749 224 F HA 0.294 4.823 4.527 0.003 0.000 0.300 224 F C 1.800 177.585 175.800 -0.025 0.000 1.103 224 F CA -0.678 57.333 58.000 0.018 0.000 1.342 224 F CB -0.738 38.305 39.000 0.072 0.000 1.098 224 F HN -0.254 nan 8.300 nan 0.000 0.586 225 G N -0.339 108.482 108.800 0.035 0.000 2.321 225 G HA2 -0.160 3.802 3.960 0.003 0.000 0.237 225 G HA3 -0.160 3.802 3.960 0.003 0.000 0.237 225 G C 0.656 175.551 174.900 -0.008 0.000 1.282 225 G CA -0.135 44.958 45.100 -0.011 0.000 0.886 225 G HN 0.331 nan 8.290 nan 0.000 0.528 226 Y N 1.075 121.343 120.300 -0.053 0.000 2.151 226 Y HA -0.184 4.368 4.550 0.003 0.000 0.284 226 Y C 1.999 177.783 175.900 -0.192 0.000 1.166 226 Y CA 2.337 60.381 58.100 -0.093 0.000 1.163 226 Y CB 0.354 38.766 38.460 -0.079 0.000 0.974 226 Y HN 0.556 nan 8.280 nan 0.000 0.511 227 D N -0.905 119.283 120.400 -0.354 0.000 2.328 227 D HA -0.020 4.622 4.640 0.003 0.000 0.221 227 D C 1.125 177.160 176.300 -0.442 0.000 1.072 227 D CA 0.312 53.920 54.000 -0.653 0.000 0.850 227 D CB 0.331 40.667 40.800 -0.773 0.000 0.922 227 D HN 0.513 nan 8.370 nan 0.000 0.516 228 Q N -0.106 119.515 119.800 -0.298 0.000 2.245 228 Q HA 0.214 4.555 4.340 0.003 0.000 0.250 228 Q C 0.642 176.511 176.000 -0.219 0.000 0.830 228 Q CA -0.000 55.646 55.803 -0.261 0.000 0.950 228 Q CB 0.897 29.264 28.738 -0.620 0.000 1.124 228 Q HN 0.080 nan 8.270 nan 0.000 0.502 229 A N 2.166 124.868 122.820 -0.197 0.000 2.498 229 A HA 0.203 4.525 4.320 0.003 0.000 0.239 229 A C 0.618 178.158 177.584 -0.073 0.000 1.068 229 A CA 0.013 51.996 52.037 -0.090 0.000 0.766 229 A CB 0.099 19.081 19.000 -0.030 0.000 1.003 229 A HN 0.113 nan 8.150 nan 0.000 0.497 230 M N 2.448 122.036 119.600 -0.019 0.000 2.252 230 M HA 0.105 4.586 4.480 0.003 0.000 0.333 230 M C 0.284 176.578 176.300 -0.010 0.000 1.111 230 M CA 0.522 55.808 55.300 -0.023 0.000 1.140 230 M CB 0.039 32.638 32.600 -0.002 0.000 1.538 230 M HN 0.564 nan 8.290 nan 0.000 0.448 231 M N 3.056 122.661 119.600 0.008 0.000 2.235 231 M HA 0.402 4.884 4.480 0.003 0.000 0.351 231 M C -0.204 175.999 176.300 -0.162 0.000 1.178 231 M CA 0.108 55.370 55.300 -0.063 0.000 1.143 231 M CB 1.020 33.679 32.600 0.098 0.000 1.530 231 M HN 0.511 nan 8.290 nan 0.000 0.461 232 M N 2.382 121.729 119.600 -0.421 0.000 2.664 232 M HA 0.631 5.113 4.480 0.003 0.000 0.314 232 M C -1.101 174.642 176.300 -0.929 0.000 1.200 232 M CA -0.345 54.728 55.300 -0.378 0.000 0.916 232 M CB 1.989 34.540 32.600 -0.082 0.000 1.717 232 M HN 0.474 nan 8.290 nan 0.000 0.470 233 F N -0.816 119.158 119.950 0.040 0.000 2.629 233 F HA 0.730 5.258 4.527 0.003 0.000 0.316 233 F C 0.159 175.961 175.800 0.003 0.000 1.081 233 F CA -0.599 57.426 58.000 0.042 0.000 0.954 233 F CB 2.224 41.231 39.000 0.010 0.000 1.337 233 F HN 0.473 nan 8.300 nan 0.000 0.474 234 T N 1.359 116.001 114.554 0.146 0.000 2.885 234 T HA 0.502 4.854 4.350 0.003 0.000 0.322 234 T C -3.150 171.605 174.700 0.091 0.000 1.387 234 T CA -1.818 60.311 62.100 0.049 0.000 1.041 234 T CB 2.063 70.851 68.868 -0.133 0.000 1.287 234 T HN 0.126 nan 8.240 nan 0.000 0.491 235 P HA 0.269 nan 4.420 nan 0.000 0.276 235 P C -0.602 176.763 177.300 0.108 0.000 1.230 235 P CA -0.408 62.739 63.100 0.078 0.000 0.776 235 P CB 0.471 32.195 31.700 0.041 0.000 0.888 236 V N 3.788 123.756 119.914 0.090 0.000 2.493 236 V HA 0.221 4.343 4.120 0.003 0.000 0.292 236 V C 1.670 177.769 176.094 0.009 0.000 1.016 236 V CA 1.940 64.300 62.300 0.101 0.000 1.097 236 V CB -0.598 31.259 31.823 0.057 0.000 0.947 236 V HN 1.042 nan 8.190 nan 0.000 0.479 237 G N 3.219 112.015 108.800 -0.006 0.000 2.175 237 G HA2 0.175 4.137 3.960 0.003 0.000 0.244 237 G HA3 0.175 4.137 3.960 0.003 0.000 0.244 237 G C 0.647 174.948 174.900 -0.999 0.000 0.982 237 G CA -0.208 44.671 45.100 -0.368 0.000 0.641 237 G HN 2.332 nan 8.290 nan 0.000 0.527 238 G N -2.069 106.334 108.800 -0.661 0.000 2.453 238 G HA2 0.374 4.335 3.960 0.003 0.000 0.665 238 G HA3 0.374 4.335 3.960 0.003 0.000 0.665 238 G C 0.194 175.057 174.900 -0.062 0.000 1.411 238 G CA 0.284 45.078 45.100 -0.509 0.000 0.889 238 G HN 1.238 nan 8.290 nan 0.000 0.651 239 M N 1.243 120.903 119.600 0.101 0.000 2.296 239 M HA 0.043 4.525 4.480 0.003 0.000 0.265 239 M C 2.181 178.614 176.300 0.223 0.000 1.064 239 M CA 2.534 57.937 55.300 0.171 0.000 1.109 239 M CB -0.280 32.456 32.600 0.227 0.000 1.396 239 M HN 0.700 nan 8.290 nan 0.000 0.430 240 D N -1.066 119.475 120.400 0.236 0.000 2.350 240 D HA -0.163 4.478 4.640 0.003 0.000 0.216 240 D C 1.458 177.958 176.300 0.332 0.000 0.968 240 D CA 0.636 54.859 54.000 0.371 0.000 0.894 240 D CB -0.555 40.495 40.800 0.417 0.000 0.909 240 D HN 0.284 nan 8.370 nan 0.000 0.520 241 R N 0.455 121.041 120.500 0.144 0.000 2.120 241 R HA 0.023 4.365 4.340 0.003 0.000 0.234 241 R C 2.396 178.679 176.300 -0.029 0.000 1.123 241 R CA 0.369 56.513 56.100 0.074 0.000 0.975 241 R CB -0.719 29.564 30.300 -0.028 0.000 0.866 241 R HN 0.388 nan 8.270 nan 0.000 0.446 242 I N -0.174 120.291 120.570 -0.175 0.000 2.208 242 I HA -0.304 3.867 4.170 0.003 0.000 0.245 242 I C 1.694 177.443 176.117 -0.612 0.000 1.097 242 I CA 1.570 62.565 61.300 -0.508 0.000 1.363 242 I CB -0.323 37.232 38.000 -0.742 0.000 1.051 242 I HN 0.066 nan 8.210 nan 0.000 0.413 243 Y N -1.289 119.096 120.300 0.141 0.000 2.490 243 Y HA -0.065 4.487 4.550 0.003 0.000 0.285 243 Y C 2.155 178.075 175.900 0.033 0.000 1.117 243 Y CA 0.428 58.621 58.100 0.154 0.000 1.262 243 Y CB -0.745 37.757 38.460 0.069 0.000 1.043 243 Y HN 0.056 nan 8.280 nan 0.000 0.553 244 Y N -0.476 119.900 120.300 0.128 0.000 2.293 244 Y HA -0.133 4.418 4.550 0.002 0.000 0.291 244 Y C 2.479 178.406 175.900 0.045 0.000 1.137 244 Y CA 0.930 59.085 58.100 0.091 0.000 1.202 244 Y CB -0.585 37.901 38.460 0.043 0.000 0.990 244 Y HN 0.096 nan 8.280 nan 0.000 0.537 245 A N -0.488 122.377 122.820 0.074 0.000 1.897 245 A HA -0.128 4.194 4.320 0.003 0.000 0.215 245 A C 1.906 179.461 177.584 -0.050 0.000 1.181 245 A CA 1.210 53.221 52.037 -0.044 0.000 0.620 245 A CB -1.121 17.764 19.000 -0.192 0.000 0.821 245 A HN 0.370 nan 8.150 nan 0.000 0.443 246 F N 0.251 120.123 119.950 -0.130 0.000 2.095 246 F HA -0.233 4.295 4.527 0.002 0.000 0.298 246 F C 2.655 178.469 175.800 0.024 0.000 1.104 246 F CA 1.900 59.824 58.000 -0.125 0.000 1.232 246 F CB -0.652 38.262 39.000 -0.143 0.000 0.987 246 F HN 0.394 nan 8.300 nan 0.000 0.475 247 Q N 0.382 120.332 119.800 0.250 0.000 2.077 247 Q HA -0.253 4.089 4.340 0.003 0.000 0.206 247 Q C 1.626 177.742 176.000 0.193 0.000 0.989 247 Q CA 2.205 58.131 55.803 0.205 0.000 0.853 247 Q CB -0.243 28.615 28.738 0.200 0.000 0.907 247 Q HN 0.308 nan 8.270 nan 0.000 0.418 248 D N -0.370 120.136 120.400 0.177 0.000 2.178 248 D HA -0.110 4.532 4.640 0.003 0.000 0.202 248 D C 1.978 178.367 176.300 0.149 0.000 0.974 248 D CA 0.685 54.774 54.000 0.149 0.000 0.841 248 D CB -0.062 40.811 40.800 0.122 0.000 0.953 248 D HN 0.208 nan 8.370 nan 0.000 0.478 249 R N 0.261 120.872 120.500 0.186 0.000 2.090 249 R HA 0.071 4.412 4.340 0.003 0.000 0.228 249 R C 2.487 178.936 176.300 0.249 0.000 1.110 249 R CA 0.284 56.533 56.100 0.247 0.000 0.973 249 R CB -0.552 29.989 30.300 0.400 0.000 0.869 249 R HN 0.305 nan 8.270 nan 0.000 0.440 250 I N 0.077 120.806 120.570 0.264 0.000 2.315 250 I HA -0.096 4.076 4.170 0.003 0.000 0.248 250 I C 0.784 176.969 176.117 0.114 0.000 1.117 250 I CA 1.089 62.500 61.300 0.186 0.000 1.404 250 I CB -0.297 37.799 38.000 0.159 0.000 1.071 250 I HN 0.293 nan 8.210 nan 0.000 0.419 251 G N 0.734 109.604 108.800 0.117 0.000 3.190 251 G HA2 -0.187 3.775 3.960 0.003 0.000 0.686 251 G HA3 -0.187 3.775 3.960 0.003 0.000 0.686 251 G C 0.542 175.491 174.900 0.081 0.000 1.033 251 G CA -0.121 45.035 45.100 0.093 0.000 0.797 251 G HN 0.262 nan 8.290 nan 0.000 0.567 252 T N -0.969 113.649 114.554 0.106 0.000 3.051 252 T HA -0.058 4.293 4.350 0.003 0.000 0.269 252 T C 1.539 176.275 174.700 0.061 0.000 1.127 252 T CA 1.881 64.051 62.100 0.117 0.000 1.107 252 T CB 0.033 69.014 68.868 0.190 0.000 0.898 252 T HN 0.601 nan 8.240 nan 0.000 0.517 253 D N 1.561 121.991 120.400 0.049 0.000 2.310 253 D HA -0.040 4.602 4.640 0.003 0.000 0.212 253 D C 1.634 177.935 176.300 0.003 0.000 0.965 253 D CA 0.609 54.627 54.000 0.030 0.000 0.879 253 D CB -0.202 40.618 40.800 0.034 0.000 0.921 253 D HN 0.348 nan 8.370 nan 0.000 0.510 254 N N -0.399 118.294 118.700 -0.011 0.000 2.230 254 N HA 0.150 4.891 4.740 0.003 0.000 0.202 254 N C -0.444 175.000 175.510 -0.109 0.000 1.119 254 N CA 0.088 53.115 53.050 -0.039 0.000 0.851 254 N CB 1.375 39.854 38.487 -0.013 0.000 0.990 254 N HN 0.271 nan 8.380 nan 0.000 0.497 255 I N 1.058 121.532 120.570 -0.159 0.000 2.447 255 I HA 0.254 4.426 4.170 0.003 0.000 0.287 255 I C -0.573 175.314 176.117 -0.384 0.000 1.023 255 I CA -0.869 60.217 61.300 -0.357 0.000 1.083 255 I CB 2.535 40.209 38.000 -0.544 0.000 1.245 255 I HN -0.374 nan 8.210 nan 0.000 0.434 256 V N 6.640 126.318 119.914 -0.393 0.000 2.318 256 V HA 0.328 4.450 4.120 0.003 0.000 0.271 256 V C -0.077 175.816 176.094 -0.334 0.000 1.030 256 V CA -0.385 61.755 62.300 -0.267 0.000 0.844 256 V CB 0.160 31.853 31.823 -0.216 0.000 1.015 256 V HN 0.363 nan 8.190 nan 0.000 0.460 257 F N 1.982 121.896 119.950 -0.059 0.000 2.380 257 F HA 0.593 5.122 4.527 0.003 0.000 0.325 257 F C 1.523 177.293 175.800 -0.049 0.000 1.136 257 F CA 0.556 58.517 58.000 -0.066 0.000 1.171 257 F CB 0.830 39.807 39.000 -0.039 0.000 1.230 257 F HN 0.691 nan 8.300 nan 0.000 0.554 258 G N 1.049 109.943 108.800 0.157 0.000 2.249 258 G HA2 -0.053 3.909 3.960 0.003 0.000 0.273 258 G HA3 -0.053 3.909 3.960 0.003 0.000 0.273 258 G C -0.209 174.718 174.900 0.045 0.000 1.036 258 G CA 0.122 45.265 45.100 0.071 0.000 0.824 258 G HN 1.072 nan 8.290 nan 0.000 0.504 259 A N 0.102 122.910 122.820 -0.020 0.000 2.394 259 A HA 0.680 5.001 4.320 0.003 0.000 0.333 259 A C 0.201 177.752 177.584 -0.055 0.000 1.397 259 A CA -0.055 51.984 52.037 0.003 0.000 0.884 259 A CB 0.534 19.411 19.000 -0.204 0.000 1.147 259 A HN 0.532 nan 8.150 nan 0.000 0.505 260 E N 3.132 123.353 120.200 0.035 0.000 2.052 260 E HA 0.374 4.726 4.350 0.003 0.000 0.283 260 E C -0.681 175.973 176.600 0.091 0.000 1.071 260 E CA -0.362 56.045 56.400 0.011 0.000 0.851 260 E CB 0.669 30.422 29.700 0.087 0.000 1.066 260 E HN 0.425 nan 8.360 nan 0.000 0.396 261 V N 4.598 124.537 119.914 0.041 0.000 2.585 261 V HA -0.005 4.117 4.120 0.003 0.000 0.296 261 V C 1.356 177.499 176.094 0.082 0.000 1.035 261 V CA 0.984 63.333 62.300 0.082 0.000 1.084 261 V CB 1.097 32.933 31.823 0.022 0.000 0.953 261 V HN 0.949 nan 8.190 nan 0.000 0.483 262 T N -0.481 114.127 114.554 0.089 0.000 2.958 262 T HA 0.243 4.595 4.350 0.003 0.000 0.256 262 T C 0.532 175.264 174.700 0.053 0.000 0.983 262 T CA 0.355 62.494 62.100 0.065 0.000 0.924 262 T CB 0.528 69.429 68.868 0.055 0.000 1.136 262 T HN 0.572 nan 8.240 nan 0.000 0.506 263 S N 0.351 116.086 115.700 0.058 0.000 2.541 263 S HA 0.728 5.200 4.470 0.003 0.000 0.271 263 S C -1.720 172.910 174.600 0.050 0.000 1.133 263 S CA -0.832 57.397 58.200 0.047 0.000 0.876 263 S CB 1.779 65.000 63.200 0.036 0.000 1.105 263 S HN 0.482 nan 8.310 nan 0.000 0.470 264 M N 4.261 123.886 119.600 0.043 0.000 2.206 264 M HA 0.508 4.990 4.480 0.003 0.000 0.272 264 M C -2.174 174.142 176.300 0.026 0.000 1.012 264 M CA -0.260 55.061 55.300 0.035 0.000 0.986 264 M CB 1.133 33.757 32.600 0.040 0.000 1.740 264 M HN 0.631 nan 8.290 nan 0.000 0.472 265 K N 3.309 123.717 120.400 0.014 0.000 2.482 265 K HA 0.424 4.745 4.320 0.003 0.000 0.251 265 K C -1.161 175.433 176.600 -0.009 0.000 0.936 265 K CA -0.773 55.517 56.287 0.005 0.000 0.791 265 K CB 2.167 34.672 32.500 0.008 0.000 1.213 265 K HN 0.688 nan 8.250 nan 0.000 0.428 266 N N 1.263 119.952 118.700 -0.018 0.000 2.454 266 N HA 0.132 4.873 4.740 0.003 0.000 0.260 266 N C -0.513 174.982 175.510 -0.025 0.000 1.218 266 N CA -0.037 52.994 53.050 -0.031 0.000 0.904 266 N CB 0.635 39.100 38.487 -0.037 0.000 1.065 266 N HN 0.288 nan 8.380 nan 0.000 0.462 267 V N -0.952 118.942 119.914 -0.032 0.000 3.160 267 V HA 0.432 4.554 4.120 0.003 0.000 0.310 267 V C 0.919 176.992 176.094 -0.036 0.000 1.181 267 V CA -0.789 61.495 62.300 -0.027 0.000 1.047 267 V CB 1.607 33.417 31.823 -0.020 0.000 1.068 267 V HN 0.600 nan 8.190 nan 0.000 0.441 268 S N 1.152 116.835 115.700 -0.029 0.000 2.380 268 S HA -0.182 4.290 4.470 0.003 0.000 0.229 268 S C 1.455 176.030 174.600 -0.041 0.000 1.043 268 S CA 2.211 60.393 58.200 -0.031 0.000 1.038 268 S CB -0.394 62.793 63.200 -0.023 0.000 0.872 268 S HN 1.032 nan 8.310 nan 0.000 0.456 269 E N 0.765 120.940 120.200 -0.041 0.000 2.479 269 E HA 0.336 4.687 4.350 0.003 0.000 0.193 269 E C 1.015 177.572 176.600 -0.072 0.000 1.049 269 E CA 0.645 57.016 56.400 -0.048 0.000 0.870 269 E CB 0.258 29.938 29.700 -0.033 0.000 0.944 269 E HN 0.477 nan 8.360 nan 0.000 0.492 270 G N 0.196 108.945 108.800 -0.085 0.000 2.152 270 G HA2 -0.008 3.954 3.960 0.003 0.000 0.058 270 G HA3 -0.008 3.954 3.960 0.003 0.000 0.058 270 G C -1.259 173.590 174.900 -0.084 0.000 0.966 270 G CA -0.191 44.834 45.100 -0.124 0.000 1.149 270 G HN 0.116 nan 8.290 nan 0.000 0.402 271 V N 1.210 121.092 119.914 -0.054 0.000 2.623 271 V HA 0.689 4.811 4.120 0.003 0.000 0.304 271 V C -0.390 175.700 176.094 -0.006 0.000 1.054 271 V CA -0.406 61.877 62.300 -0.028 0.000 0.882 271 V CB 1.623 33.435 31.823 -0.019 0.000 1.002 271 V HN 0.781 nan 8.190 nan 0.000 0.424 272 T N 4.134 118.688 114.554 0.001 0.000 2.771 272 T HA 0.623 4.975 4.350 0.003 0.000 0.281 272 T C -0.411 174.308 174.700 0.032 0.000 0.982 272 T CA -0.347 61.764 62.100 0.018 0.000 0.978 272 T CB 1.528 70.403 68.868 0.012 0.000 0.930 272 T HN 0.386 nan 8.240 nan 0.000 0.447 273 V N 4.146 124.096 119.914 0.059 0.000 2.444 273 V HA 0.362 4.484 4.120 0.003 0.000 0.294 273 V C -0.019 176.165 176.094 0.151 0.000 1.022 273 V CA -0.895 61.457 62.300 0.087 0.000 0.850 273 V CB 1.671 33.538 31.823 0.074 0.000 0.992 273 V HN 0.846 nan 8.190 nan 0.000 0.426 274 E N 4.500 124.770 120.200 0.117 0.000 2.231 274 E HA 0.650 5.002 4.350 0.003 0.000 0.277 274 E C -1.425 175.279 176.600 0.172 0.000 0.999 274 E CA -0.489 55.964 56.400 0.087 0.000 0.827 274 E CB 1.985 31.696 29.700 0.019 0.000 1.101 274 E HN 0.738 nan 8.360 nan 0.000 0.393 275 Y N -1.963 118.332 120.300 -0.009 0.000 2.609 275 Y HA 0.494 5.045 4.550 0.002 0.000 0.336 275 Y C -0.976 174.919 175.900 -0.007 0.000 1.129 275 Y CA -1.207 56.886 58.100 -0.012 0.000 1.040 275 Y CB 1.176 39.620 38.460 -0.028 0.000 1.310 275 Y HN 0.151 nan 8.280 nan 0.000 0.460 276 T N 2.459 117.079 114.554 0.110 0.000 2.758 276 T HA 0.816 5.168 4.350 0.003 0.000 0.285 276 T C -0.716 174.065 174.700 0.136 0.000 0.981 276 T CA -0.256 61.865 62.100 0.035 0.000 0.965 276 T CB 0.817 69.710 68.868 0.041 0.000 0.927 276 T HN 0.969 nan 8.240 nan 0.000 0.448 277 A N 1.779 124.652 122.820 0.089 0.000 2.459 277 A HA 0.756 5.078 4.320 0.003 0.000 0.296 277 A C 0.826 178.453 177.584 0.072 0.000 1.039 277 A CA -0.245 51.876 52.037 0.141 0.000 0.698 277 A CB 0.882 20.055 19.000 0.288 0.000 1.261 277 A HN 1.413 nan 8.150 nan 0.000 0.405 278 G N 0.790 109.631 108.800 0.068 0.000 2.225 278 G HA2 0.154 4.115 3.960 0.003 0.000 0.267 278 G HA3 0.154 4.115 3.960 0.003 0.000 0.267 278 G C 1.712 176.629 174.900 0.029 0.000 1.024 278 G CA 1.474 46.602 45.100 0.047 0.000 0.784 278 G HN 2.911 nan 8.290 nan 0.000 0.507 279 G N -2.349 106.468 108.800 0.028 0.000 2.205 279 G HA2 -0.079 3.883 3.960 0.003 0.000 0.261 279 G HA3 -0.079 3.883 3.960 0.003 0.000 0.261 279 G C 0.469 175.368 174.900 -0.002 0.000 0.980 279 G CA 0.822 45.932 45.100 0.016 0.000 0.632 279 G HN 1.782 nan 8.290 nan 0.000 0.533 280 S N 1.185 116.875 115.700 -0.016 0.000 2.525 280 S HA 0.598 5.069 4.470 0.003 0.000 0.290 280 S C 0.075 174.619 174.600 -0.094 0.000 1.152 280 S CA -0.815 57.357 58.200 -0.047 0.000 1.072 280 S CB 1.573 64.744 63.200 -0.049 0.000 1.027 280 S HN 0.281 nan 8.310 nan 0.000 0.500 281 K N 3.312 123.652 120.400 -0.100 0.000 2.349 281 K HA 0.288 4.610 4.320 0.003 0.000 0.288 281 K C -0.100 176.365 176.600 -0.225 0.000 1.058 281 K CA 0.113 56.314 56.287 -0.143 0.000 0.953 281 K CB 0.399 32.845 32.500 -0.089 0.000 0.997 281 K HN 0.524 nan 8.250 nan 0.000 0.477 282 K N 0.655 120.803 120.400 -0.420 0.000 2.350 282 K HA 0.445 4.767 4.320 0.003 0.000 0.241 282 K C -0.506 175.808 176.600 -0.477 0.000 0.994 282 K CA -0.835 55.125 56.287 -0.546 0.000 0.839 282 K CB 2.168 34.084 32.500 -0.972 0.000 1.244 282 K HN 0.404 nan 8.250 nan 0.000 0.443 283 S N 0.959 116.506 115.700 -0.254 0.000 2.540 283 S HA 0.617 5.089 4.470 0.003 0.000 0.275 283 S C -1.578 173.063 174.600 0.068 0.000 1.123 283 S CA -0.770 57.397 58.200 -0.055 0.000 0.907 283 S CB 0.901 64.079 63.200 -0.037 0.000 1.081 283 S HN 0.585 nan 8.310 nan 0.000 0.476 284 I N 2.972 123.636 120.570 0.156 0.000 2.647 284 I HA 0.615 4.787 4.170 0.003 0.000 0.295 284 I C -1.143 175.018 176.117 0.073 0.000 1.078 284 I CA -0.169 61.208 61.300 0.129 0.000 1.048 284 I CB 2.314 40.419 38.000 0.174 0.000 1.239 284 I HN 0.597 nan 8.210 nan 0.000 0.421 285 T N 6.242 120.822 114.554 0.044 0.000 2.841 285 T HA 0.835 5.186 4.350 0.003 0.000 0.283 285 T C -0.657 174.056 174.700 0.022 0.000 1.000 285 T CA -0.487 61.628 62.100 0.024 0.000 0.977 285 T CB 1.607 70.481 68.868 0.010 0.000 0.979 285 T HN 0.719 nan 8.240 nan 0.000 0.446 286 A N 1.674 124.505 122.820 0.018 0.000 2.532 286 A HA 0.685 5.006 4.320 0.003 0.000 0.290 286 A C 0.402 177.991 177.584 0.008 0.000 1.143 286 A CA -0.693 51.363 52.037 0.032 0.000 0.728 286 A CB 1.006 20.038 19.000 0.054 0.000 1.317 286 A HN 0.662 nan 8.150 nan 0.000 0.414 287 D N -0.639 119.781 120.400 0.033 0.000 2.144 287 D HA 0.006 4.648 4.640 0.003 0.000 0.199 287 D C -0.341 175.768 176.300 -0.317 0.000 0.984 287 D CA 2.215 56.163 54.000 -0.087 0.000 0.834 287 D CB -0.085 40.755 40.800 0.067 0.000 0.955 287 D HN 0.498 nan 8.370 nan 0.000 0.465 288 Y N -1.188 119.152 120.300 0.067 0.000 2.609 288 Y HA 0.581 5.132 4.550 0.003 0.000 0.342 288 Y C -0.328 175.587 175.900 0.025 0.000 1.058 288 Y CA -1.318 56.819 58.100 0.062 0.000 1.055 288 Y CB 2.024 40.513 38.460 0.048 0.000 1.292 288 Y HN -0.223 nan 8.280 nan 0.000 0.476 289 A N 1.951 124.887 122.820 0.195 0.000 2.386 289 A HA 0.841 5.162 4.320 0.003 0.000 0.311 289 A C -1.462 176.165 177.584 0.072 0.000 1.068 289 A CA -0.658 51.426 52.037 0.079 0.000 0.743 289 A CB 0.779 19.788 19.000 0.016 0.000 1.258 289 A HN 0.675 nan 8.150 nan 0.000 0.429 290 I N 1.744 122.317 120.570 0.006 0.000 2.382 290 I HA 0.250 4.421 4.170 0.003 0.000 0.285 290 I C -0.475 175.633 176.117 -0.015 0.000 1.007 290 I CA -0.349 60.946 61.300 -0.010 0.000 1.142 290 I CB 1.466 39.433 38.000 -0.055 0.000 1.289 290 I HN 0.635 nan 8.210 nan 0.000 0.453 291 C N 5.669 124.964 119.300 -0.007 0.000 2.225 291 C HA 0.362 4.824 4.460 0.003 0.000 0.328 291 C C 1.620 176.712 174.990 0.169 0.000 1.187 291 C CA -0.170 58.887 59.018 0.065 0.000 1.665 291 C CB -0.560 27.231 27.740 0.086 0.000 2.253 291 C HN 0.916 nan 8.230 nan 0.000 0.497 292 T N 3.233 117.847 114.554 0.099 0.000 3.092 292 T HA 0.281 4.633 4.350 0.003 0.000 0.258 292 T C 0.519 175.274 174.700 0.091 0.000 1.031 292 T CA -0.125 62.044 62.100 0.115 0.000 0.925 292 T CB -0.322 68.565 68.868 0.032 0.000 1.036 292 T HN 0.648 nan 8.240 nan 0.000 0.544 293 I N 3.146 123.755 120.570 0.066 0.000 2.752 293 I HA 0.168 4.340 4.170 0.003 0.000 0.289 293 I C -2.039 174.046 176.117 -0.053 0.000 1.197 293 I CA -2.017 59.285 61.300 0.003 0.000 1.432 293 I CB 0.386 38.388 38.000 0.004 0.000 1.359 293 I HN 0.050 nan 8.210 nan 0.000 0.571 294 P HA -0.032 nan 4.420 nan 0.000 0.265 294 P C -1.873 175.180 177.300 -0.412 0.000 1.187 294 P CA -0.817 62.102 63.100 -0.301 0.000 0.766 294 P CB 0.009 31.533 31.700 -0.294 0.000 0.820 295 P HA -0.211 nan 4.420 nan 0.000 0.218 295 P C 1.242 178.425 177.300 -0.194 0.000 1.149 295 P CA 1.729 64.648 63.100 -0.303 0.000 0.817 295 P CB -0.456 31.032 31.700 -0.354 0.000 0.785 296 H N -0.473 118.484 119.070 -0.187 0.000 2.521 296 H HA 0.058 4.615 4.556 0.002 0.000 0.286 296 H C 1.761 177.047 175.328 -0.071 0.000 1.034 296 H CA 0.625 56.600 56.048 -0.122 0.000 1.278 296 H CB -1.161 28.528 29.762 -0.121 0.000 1.386 296 H HN 0.195 nan 8.280 nan 0.000 0.567 297 L N 0.416 121.375 121.223 -0.440 0.000 2.416 297 L HA 0.026 4.367 4.340 0.003 0.000 0.216 297 L C 2.524 179.330 176.870 -0.107 0.000 1.098 297 L CA 0.035 54.727 54.840 -0.246 0.000 0.840 297 L CB 0.115 42.000 42.059 -0.290 0.000 0.981 297 L HN 0.032 nan 8.230 nan 0.000 0.462 298 V N 0.698 120.553 119.914 -0.098 0.000 2.407 298 V HA -0.194 3.928 4.120 0.003 0.000 0.248 298 V C 2.637 178.738 176.094 0.012 0.000 1.055 298 V CA 2.062 64.356 62.300 -0.010 0.000 1.049 298 V CB -1.148 30.686 31.823 0.019 0.000 0.662 298 V HN 0.567 nan 8.190 nan 0.000 0.455 299 G N -0.085 108.712 108.800 -0.006 0.000 2.462 299 G HA2 -0.234 3.727 3.960 0.003 0.000 0.220 299 G HA3 -0.234 3.727 3.960 0.003 0.000 0.220 299 G C 1.701 176.610 174.900 0.016 0.000 1.121 299 G CA 0.503 45.609 45.100 0.011 0.000 0.758 299 G HN 0.477 nan 8.290 nan 0.000 0.559 300 R N -0.487 120.018 120.500 0.009 0.000 2.189 300 R HA 0.151 4.492 4.340 0.003 0.000 0.218 300 R C 0.665 176.980 176.300 0.025 0.000 1.074 300 R CA -0.105 56.004 56.100 0.015 0.000 0.991 300 R CB -0.288 30.018 30.300 0.011 0.000 0.883 300 R HN 0.299 nan 8.270 nan 0.000 0.457 301 L N 2.096 123.338 121.223 0.031 0.000 2.461 301 L HA 0.016 4.357 4.340 0.003 0.000 0.272 301 L C 0.545 177.438 176.870 0.037 0.000 1.197 301 L CA -0.025 54.839 54.840 0.040 0.000 0.836 301 L CB 0.308 42.397 42.059 0.050 0.000 1.105 301 L HN 0.111 nan 8.230 nan 0.000 0.477 302 Q N 3.927 123.748 119.800 0.035 0.000 2.330 302 Q HA 0.141 4.482 4.340 0.003 0.000 0.279 302 Q C -0.510 175.512 176.000 0.036 0.000 1.024 302 Q CA 0.299 56.120 55.803 0.031 0.000 0.900 302 Q CB 0.502 29.256 28.738 0.026 0.000 1.221 302 Q HN 0.670 nan 8.270 nan 0.000 0.396 303 N N 0.786 119.507 118.700 0.035 0.000 3.046 303 N HA 0.125 4.866 4.740 0.003 0.000 0.243 303 N C -1.337 174.193 175.510 0.034 0.000 1.452 303 N CA -0.717 52.358 53.050 0.041 0.000 0.882 303 N CB 0.781 39.305 38.487 0.061 0.000 1.425 303 N HN 0.521 nan 8.380 nan 0.000 0.517 304 N N 0.340 119.060 118.700 0.033 0.000 2.553 304 N HA 0.236 4.978 4.740 0.003 0.000 0.298 304 N C -0.849 174.681 175.510 0.033 0.000 1.596 304 N CA -0.375 52.690 53.050 0.026 0.000 0.910 304 N CB -0.042 38.453 38.487 0.014 0.000 1.336 304 N HN 0.476 nan 8.380 nan 0.000 0.497 305 L N 0.318 121.573 121.223 0.054 0.000 2.426 305 L HA 0.396 4.738 4.340 0.003 0.000 0.271 305 L C -1.809 175.094 176.870 0.056 0.000 1.169 305 L CA -1.681 53.203 54.840 0.073 0.000 0.836 305 L CB 0.185 42.320 42.059 0.126 0.000 1.112 305 L HN -0.037 nan 8.230 nan 0.000 0.465 306 P HA 0.019 nan 4.420 nan 0.000 0.269 306 P C 0.793 178.119 177.300 0.042 0.000 1.209 306 P CA -0.075 63.048 63.100 0.039 0.000 0.776 306 P CB 0.784 32.504 31.700 0.034 0.000 0.876 307 G N 2.446 111.266 108.800 0.033 0.000 2.469 307 G HA2 -0.291 3.670 3.960 0.003 0.000 0.220 307 G HA3 -0.291 3.670 3.960 0.003 0.000 0.220 307 G C 1.037 175.958 174.900 0.034 0.000 1.136 307 G CA 1.027 46.146 45.100 0.032 0.000 0.759 307 G HN 0.631 nan 8.290 nan 0.000 0.562 308 D N 0.472 120.893 120.400 0.035 0.000 2.224 308 D HA -0.055 4.586 4.640 0.003 0.000 0.205 308 D C 2.373 178.699 176.300 0.044 0.000 0.965 308 D CA 0.757 54.779 54.000 0.037 0.000 0.852 308 D CB -0.619 40.200 40.800 0.032 0.000 0.947 308 D HN 0.271 nan 8.370 nan 0.000 0.494 309 V N 0.864 120.809 119.914 0.052 0.000 2.379 309 V HA -0.136 3.986 4.120 0.003 0.000 0.245 309 V C 2.782 178.897 176.094 0.035 0.000 1.044 309 V CA 0.907 63.243 62.300 0.061 0.000 1.036 309 V CB -0.470 31.423 31.823 0.116 0.000 0.664 309 V HN 0.178 nan 8.190 nan 0.000 0.453 310 L N -0.248 121.000 121.223 0.042 0.000 2.083 310 L HA -0.167 4.174 4.340 0.003 0.000 0.209 310 L C 2.590 179.475 176.870 0.025 0.000 1.083 310 L CA 1.851 56.708 54.840 0.028 0.000 0.752 310 L CB -0.941 41.138 42.059 0.034 0.000 0.899 310 L HN 0.351 nan 8.230 nan 0.000 0.433 311 T N -0.219 114.356 114.554 0.035 0.000 2.821 311 T HA -0.101 4.250 4.350 0.003 0.000 0.267 311 T C 2.030 176.768 174.700 0.064 0.000 1.046 311 T CA 1.172 63.298 62.100 0.043 0.000 1.139 311 T CB -0.158 68.736 68.868 0.043 0.000 0.871 311 T HN 0.431 nan 8.240 nan 0.000 0.454 312 A N 1.316 124.179 122.820 0.072 0.000 1.933 312 A HA 0.023 4.344 4.320 0.003 0.000 0.218 312 A C 2.263 179.947 177.584 0.167 0.000 1.175 312 A CA 1.135 53.248 52.037 0.127 0.000 0.628 312 A CB -0.865 18.194 19.000 0.098 0.000 0.814 312 A HN 0.469 nan 8.150 nan 0.000 0.444 313 L N -0.732 120.522 121.223 0.051 0.000 2.079 313 L HA -0.213 4.129 4.340 0.003 0.000 0.210 313 L C 2.402 179.263 176.870 -0.015 0.000 1.081 313 L CA 1.696 56.529 54.840 -0.013 0.000 0.752 313 L CB -0.349 41.647 42.059 -0.104 0.000 0.896 313 L HN 0.341 nan 8.230 nan 0.000 0.433 314 K N -0.199 120.209 120.400 0.014 0.000 2.365 314 K HA -0.040 4.282 4.320 0.003 0.000 0.199 314 K C 2.063 178.664 176.600 0.001 0.000 1.045 314 K CA 0.878 57.166 56.287 0.002 0.000 0.962 314 K CB -0.122 32.388 32.500 0.017 0.000 0.759 314 K HN 0.278 nan 8.250 nan 0.000 0.469 315 A N 1.412 124.273 122.820 0.069 0.000 2.066 315 A HA 0.082 4.404 4.320 0.003 0.000 0.218 315 A C 1.310 178.866 177.584 -0.047 0.000 1.157 315 A CA 0.742 52.854 52.037 0.125 0.000 0.670 315 A CB -0.113 19.086 19.000 0.332 0.000 0.804 315 A HN 0.230 nan 8.150 nan 0.000 0.453 316 A N 1.537 124.121 122.820 -0.393 0.000 2.805 316 A HA 0.423 4.745 4.320 0.003 0.000 0.301 316 A C -0.062 177.259 177.584 -0.439 0.000 1.557 316 A CA -0.459 51.045 52.037 -0.889 0.000 1.254 316 A CB -0.207 18.053 19.000 -1.234 0.000 1.114 316 A HN 0.192 nan 8.150 nan 0.000 0.553 317 K N 3.328 123.545 120.400 -0.305 0.000 2.298 317 K HA 0.319 4.640 4.320 0.003 0.000 0.280 317 K C -2.625 173.822 176.600 -0.255 0.000 1.032 317 K CA -2.083 54.079 56.287 -0.210 0.000 0.958 317 K CB 0.698 33.129 32.500 -0.115 0.000 0.978 317 K HN 0.396 nan 8.250 nan 0.000 0.472 318 P HA 0.065 nan 4.420 nan 0.000 0.274 318 P C -0.445 176.688 177.300 -0.279 0.000 1.246 318 P CA -0.331 62.514 63.100 -0.425 0.000 0.795 318 P CB 0.816 32.129 31.700 -0.645 0.000 1.006 319 S N -0.379 115.129 115.700 -0.320 0.000 2.549 319 S HA 0.525 4.996 4.470 0.003 0.000 0.280 319 S C -0.655 173.739 174.600 -0.343 0.000 1.109 319 S CA -0.653 57.353 58.200 -0.322 0.000 0.905 319 S CB 1.065 63.992 63.200 -0.454 0.000 1.081 319 S HN 0.249 nan 8.310 nan 0.000 0.477 320 S N 1.875 117.440 115.700 -0.225 0.000 2.499 320 S HA 0.788 5.260 4.470 0.003 0.000 0.279 320 S C -0.463 174.050 174.600 -0.144 0.000 1.219 320 S CA -0.501 57.621 58.200 -0.129 0.000 1.062 320 S CB 1.036 64.213 63.200 -0.038 0.000 0.978 320 S HN 0.856 nan 8.310 nan 0.000 0.489 321 S N 1.420 117.097 115.700 -0.039 0.000 2.552 321 S HA 0.817 5.289 4.470 0.003 0.000 0.272 321 S C -0.732 174.090 174.600 0.369 0.000 1.150 321 S CA -0.328 57.949 58.200 0.127 0.000 0.849 321 S CB 1.432 64.610 63.200 -0.035 0.000 1.113 321 S HN 1.034 nan 8.310 nan 0.000 0.458 322 G N 2.096 111.168 108.800 0.453 0.000 2.646 322 G HA2 0.645 4.607 3.960 0.003 0.000 0.291 322 G HA3 0.645 4.607 3.960 0.003 0.000 0.291 322 G C -2.285 172.921 174.900 0.511 0.000 1.445 322 G CA -0.699 44.664 45.100 0.437 0.000 0.814 322 G HN 0.670 nan 8.290 nan 0.000 0.495 323 K N -0.600 119.986 120.400 0.311 0.000 2.482 323 K HA 0.709 5.031 4.320 0.003 0.000 0.257 323 K C -1.639 174.751 176.600 -0.349 0.000 0.969 323 K CA -0.808 55.518 56.287 0.065 0.000 0.842 323 K CB 3.221 35.851 32.500 0.217 0.000 1.359 323 K HN 0.407 nan 8.250 nan 0.000 0.441 324 L N 0.534 121.244 121.223 -0.855 0.000 2.438 324 L HA 0.594 4.936 4.340 0.003 0.000 0.270 324 L C -0.853 175.586 176.870 -0.720 0.000 0.972 324 L CA -0.335 54.055 54.840 -0.749 0.000 0.831 324 L CB 1.857 43.250 42.059 -1.110 0.000 1.273 324 L HN 0.793 nan 8.230 nan 0.000 0.405 325 G N 5.378 113.749 108.800 -0.716 0.000 2.388 325 G HA2 0.661 4.622 3.960 0.003 0.000 0.330 325 G HA3 0.661 4.622 3.960 0.003 0.000 0.330 325 G C -1.002 173.775 174.900 -0.204 0.000 1.142 325 G CA -0.506 44.132 45.100 -0.770 0.000 0.908 325 G HN 0.532 nan 8.290 nan 0.000 0.473 326 I N 1.113 121.509 120.570 -0.290 0.000 2.418 326 I HA 0.245 4.416 4.170 0.003 0.000 0.287 326 I C -0.011 175.896 176.117 -0.350 0.000 1.008 326 I CA -0.617 60.522 61.300 -0.268 0.000 1.104 326 I CB 2.325 40.046 38.000 -0.465 0.000 1.264 326 I HN 0.498 nan 8.210 nan 0.000 0.438 327 E N 6.267 126.331 120.200 -0.227 0.000 2.180 327 E HA 0.232 4.584 4.350 0.003 0.000 0.283 327 E C -1.541 174.930 176.600 -0.216 0.000 1.061 327 E CA -0.345 55.909 56.400 -0.244 0.000 0.861 327 E CB 0.683 30.297 29.700 -0.143 0.000 1.056 327 E HN 0.376 nan 8.360 nan 0.000 0.407 328 Y N 1.746 122.030 120.300 -0.028 0.000 2.334 328 Y HA 0.081 4.633 4.550 0.004 0.000 0.328 328 Y C 1.389 177.285 175.900 -0.008 0.000 1.130 328 Y CA -0.326 57.817 58.100 0.072 0.000 1.163 328 Y CB 1.948 40.581 38.460 0.288 0.000 1.207 328 Y HN 0.597 nan 8.280 nan 0.000 0.471 329 S N 1.887 117.680 115.700 0.156 0.000 2.634 329 S HA 0.254 4.726 4.470 0.003 0.000 0.221 329 S C 0.298 174.909 174.600 0.019 0.000 0.952 329 S CA -0.378 57.842 58.200 0.034 0.000 0.930 329 S CB -0.116 63.096 63.200 0.021 0.000 0.780 329 S HN 0.703 nan 8.310 nan 0.000 0.498 330 R N 0.668 121.200 120.500 0.053 0.000 2.515 330 R HA 0.330 4.672 4.340 0.003 0.000 0.278 330 R C -1.333 174.785 176.300 -0.303 0.000 1.107 330 R CA -0.547 55.514 56.100 -0.066 0.000 0.945 330 R CB 1.067 31.388 30.300 0.034 0.000 1.219 330 R HN 0.159 nan 8.270 nan 0.000 0.434 331 R N 5.250 125.360 120.500 -0.650 0.000 4.138 331 R HA 0.075 4.416 4.340 0.003 0.000 0.206 331 R C 0.979 176.428 176.300 -1.419 0.000 1.667 331 R CA -0.192 54.943 56.100 -1.610 0.000 1.481 331 R CB 0.056 29.552 30.300 -1.340 0.000 1.388 331 R HN 0.653 nan 8.270 nan 0.000 0.776 332 W N 0.912 121.720 121.300 -0.821 0.000 2.374 332 W HA -0.217 4.444 4.660 0.002 0.000 0.288 332 W C 0.723 177.016 176.519 -0.377 0.000 1.218 332 W CA 0.485 57.575 57.345 -0.424 0.000 1.245 332 W CB -0.915 28.421 29.460 -0.207 0.000 1.126 332 W HN 0.495 nan 8.180 nan 0.000 0.545 333 W N 1.748 122.474 121.300 -0.956 0.000 2.374 333 W HA 0.002 4.663 4.660 0.002 0.000 0.288 333 W C 1.778 177.922 176.519 -0.625 0.000 1.218 333 W CA 1.706 58.494 57.345 -0.929 0.000 1.245 333 W CB -1.236 27.250 29.460 -1.624 0.000 1.126 333 W HN -0.090 nan 8.180 nan 0.000 0.545 334 E N 0.507 120.078 120.200 -1.048 0.000 2.060 334 E HA -0.145 4.207 4.350 0.003 0.000 0.189 334 E C 2.412 178.721 176.600 -0.485 0.000 0.974 334 E CA 1.971 57.815 56.400 -0.927 0.000 0.808 334 E CB -0.396 28.541 29.700 -1.272 0.000 0.768 334 E HN 0.394 nan 8.360 nan 0.000 0.453 335 T N -0.970 113.332 114.554 -0.419 0.000 2.904 335 T HA -0.044 4.308 4.350 0.003 0.000 0.267 335 T C 1.669 176.322 174.700 -0.078 0.000 1.059 335 T CA 0.954 62.934 62.100 -0.199 0.000 1.137 335 T CB -0.027 68.733 68.868 -0.180 0.000 0.879 335 T HN 0.067 nan 8.240 nan 0.000 0.467 336 E N 0.647 120.826 120.200 -0.035 0.000 2.206 336 E HA 0.040 4.392 4.350 0.003 0.000 0.195 336 E C 1.233 177.889 176.600 0.093 0.000 0.935 336 E CA 0.587 57.023 56.400 0.059 0.000 0.875 336 E CB 0.301 30.077 29.700 0.128 0.000 0.841 336 E HN 0.405 nan 8.360 nan 0.000 0.477 337 D N 0.141 120.595 120.400 0.089 0.000 2.369 337 D HA 0.059 4.700 4.640 0.003 0.000 0.211 337 D C -0.096 176.249 176.300 0.075 0.000 1.077 337 D CA 0.067 54.148 54.000 0.135 0.000 0.842 337 D CB 0.472 41.365 40.800 0.156 0.000 0.947 337 D HN -0.082 nan 8.370 nan 0.000 0.509 338 R N 0.338 120.848 120.500 0.017 0.000 3.416 338 R HA -0.188 4.153 4.340 0.003 0.000 0.263 338 R C -0.393 175.968 176.300 0.100 0.000 1.053 338 R CA 0.337 56.489 56.100 0.087 0.000 0.705 338 R CB -2.870 27.509 30.300 0.132 0.000 1.124 338 R HN 0.343 nan 8.270 nan 0.000 0.444 339 I N 0.958 121.478 120.570 -0.082 0.000 2.330 339 I HA 0.228 4.399 4.170 0.003 0.000 0.289 339 I C 0.054 176.107 176.117 -0.108 0.000 1.001 339 I CA -0.578 60.653 61.300 -0.115 0.000 1.193 339 I CB 0.830 38.560 38.000 -0.450 0.000 1.345 339 I HN -0.017 nan 8.210 nan 0.000 0.461 340 Y N 5.078 125.357 120.300 -0.035 0.000 2.555 340 Y HA 0.547 5.098 4.550 0.003 0.000 0.326 340 Y C 0.879 176.843 175.900 0.106 0.000 0.984 340 Y CA -0.378 57.746 58.100 0.040 0.000 1.298 340 Y CB 1.493 39.842 38.460 -0.186 0.000 1.094 340 Y HN 0.832 nan 8.280 nan 0.000 0.500 341 G N 1.558 110.553 108.800 0.326 0.000 2.750 341 G HA2 0.256 4.218 3.960 0.003 0.000 0.228 341 G HA3 0.256 4.218 3.960 0.003 0.000 0.228 341 G C 0.156 175.147 174.900 0.151 0.000 1.367 341 G CA -0.185 45.048 45.100 0.223 0.000 0.871 341 G HN 1.626 nan 8.290 nan 0.000 0.560 342 G N -1.925 106.917 108.800 0.071 0.000 2.760 342 G HA2 0.497 4.458 3.960 0.003 0.000 0.246 342 G HA3 0.497 4.458 3.960 0.003 0.000 0.246 342 G C 0.113 175.138 174.900 0.209 0.000 1.359 342 G CA 0.914 46.081 45.100 0.112 0.000 0.861 342 G HN 2.915 nan 8.290 nan 0.000 0.541 343 A N -0.700 122.258 122.820 0.230 0.000 2.449 343 A HA 0.891 5.213 4.320 0.003 0.000 0.302 343 A C 0.093 177.881 177.584 0.340 0.000 1.048 343 A CA 0.655 52.828 52.037 0.226 0.000 0.708 343 A CB 1.696 20.783 19.000 0.146 0.000 1.274 343 A HN 1.879 nan 8.150 nan 0.000 0.410 344 S N 0.735 116.641 115.700 0.345 0.000 2.586 344 S HA 0.487 4.959 4.470 0.003 0.000 0.274 344 S C 0.006 174.734 174.600 0.212 0.000 1.281 344 S CA -0.332 58.078 58.200 0.349 0.000 1.035 344 S CB 0.798 64.257 63.200 0.431 0.000 0.962 344 S HN 0.751 nan 8.310 nan 0.000 0.512 345 N N 0.225 119.014 118.700 0.149 0.000 2.238 345 N HA 0.652 5.393 4.740 0.003 0.000 0.302 345 N C -1.047 174.444 175.510 -0.031 0.000 1.072 345 N CA -0.260 52.855 53.050 0.108 0.000 0.792 345 N CB 2.028 40.649 38.487 0.223 0.000 1.425 345 N HN 0.526 nan 8.380 nan 0.000 0.478 346 T N -0.107 114.485 114.554 0.063 0.000 2.821 346 T HA 0.218 4.570 4.350 0.003 0.000 0.306 346 T C -0.662 174.166 174.700 0.215 0.000 1.313 346 T CA -0.546 61.566 62.100 0.020 0.000 1.012 346 T CB 0.705 69.552 68.868 -0.036 0.000 1.298 346 T HN 0.627 nan 8.240 nan 0.000 0.502 347 D N 0.969 121.530 120.400 0.268 0.000 2.349 347 D HA 0.117 4.758 4.640 0.003 0.000 0.215 347 D C 0.407 176.762 176.300 0.092 0.000 1.016 347 D CA 0.163 54.272 54.000 0.181 0.000 0.870 347 D CB -0.025 40.883 40.800 0.180 0.000 0.917 347 D HN 0.427 nan 8.370 nan 0.000 0.524 348 K N 0.782 121.224 120.400 0.071 0.000 2.286 348 K HA 0.010 4.331 4.320 0.003 0.000 0.256 348 K C 0.641 177.281 176.600 0.068 0.000 0.999 348 K CA -0.256 56.059 56.287 0.047 0.000 0.908 348 K CB 0.639 33.161 32.500 0.036 0.000 0.981 348 K HN -0.184 nan 8.250 nan 0.000 0.500 349 D N 1.374 121.806 120.400 0.053 0.000 2.149 349 D HA -0.187 4.455 4.640 0.003 0.000 0.198 349 D C 1.736 178.183 176.300 0.245 0.000 0.990 349 D CA 1.435 55.489 54.000 0.090 0.000 0.839 349 D CB -0.300 40.453 40.800 -0.078 0.000 0.948 349 D HN 0.593 nan 8.370 nan 0.000 0.460 350 I N -1.765 118.960 120.570 0.259 0.000 2.335 350 I HA -0.266 3.906 4.170 0.003 0.000 0.251 350 I C 1.225 177.431 176.117 0.148 0.000 1.129 350 I CA 1.031 62.460 61.300 0.215 0.000 1.402 350 I CB -0.143 37.994 38.000 0.228 0.000 1.069 350 I HN -0.171 nan 8.210 nan 0.000 0.424 351 S N 0.251 116.022 115.700 0.119 0.000 1.616 351 S HA -0.315 4.157 4.470 0.003 0.000 0.237 351 S C 0.435 175.082 174.600 0.079 0.000 0.811 351 S CA 1.826 60.078 58.200 0.086 0.000 1.381 351 S CB -1.153 62.079 63.200 0.053 0.000 1.728 351 S HN 0.970 nan 8.310 nan 0.000 0.522 352 Q N -0.301 119.555 119.800 0.093 0.000 2.575 352 Q HA 0.787 5.129 4.340 0.003 0.000 0.290 352 Q C -1.814 174.230 176.000 0.074 0.000 0.963 352 Q CA -1.003 54.851 55.803 0.085 0.000 0.783 352 Q CB 1.548 30.329 28.738 0.071 0.000 1.467 352 Q HN 0.448 nan 8.270 nan 0.000 0.402 353 I N 1.927 122.502 120.570 0.008 0.000 2.439 353 I HA 0.387 4.559 4.170 0.003 0.000 0.285 353 I C -0.777 175.095 176.117 -0.408 0.000 1.021 353 I CA -0.771 60.426 61.300 -0.172 0.000 1.091 353 I CB 1.769 39.680 38.000 -0.149 0.000 1.242 353 I HN 0.528 nan 8.210 nan 0.000 0.439 354 M N 6.252 125.589 119.600 -0.438 0.000 2.149 354 M HA 0.495 4.977 4.480 0.003 0.000 0.342 354 M C -1.052 174.859 176.300 -0.648 0.000 1.068 354 M CA -0.419 54.673 55.300 -0.348 0.000 0.991 354 M CB 1.237 33.822 32.600 -0.025 0.000 1.596 354 M HN 0.242 nan 8.290 nan 0.000 0.439 355 F N 3.761 123.522 119.950 -0.315 0.000 2.379 355 F HA 0.529 5.057 4.527 0.003 0.000 0.332 355 F C -1.753 173.807 175.800 -0.399 0.000 1.096 355 F CA -2.043 55.612 58.000 -0.575 0.000 1.105 355 F CB 0.379 39.003 39.000 -0.625 0.000 1.189 355 F HN 0.349 nan 8.300 nan 0.000 0.515 356 P HA 0.041 nan 4.420 nan 0.000 0.274 356 P C -0.724 176.427 177.300 -0.248 0.000 1.231 356 P CA -0.131 62.738 63.100 -0.386 0.000 0.790 356 P CB 0.459 31.921 31.700 -0.396 0.000 0.951 357 Y N -0.863 119.317 120.300 -0.200 0.000 2.524 357 Y HA 0.364 4.916 4.550 0.003 0.000 0.266 357 Y C -0.141 175.419 175.900 -0.566 0.000 1.180 357 Y CA -1.047 56.918 58.100 -0.225 0.000 1.244 357 Y CB -0.411 37.961 38.460 -0.148 0.000 1.125 357 Y HN 0.160 nan 8.280 nan 0.000 0.524 358 D N -2.448 117.505 120.400 -0.744 0.000 2.592 358 D HA 0.181 4.822 4.640 0.003 0.000 0.263 358 D C -0.101 175.880 176.300 -0.532 0.000 1.132 358 D CA -0.880 52.718 54.000 -0.670 0.000 0.996 358 D CB 0.313 40.833 40.800 -0.467 0.000 1.442 358 D HN 0.213 nan 8.370 nan 0.000 0.486 359 H N -1.296 117.581 119.070 -0.320 0.000 2.741 359 H HA -0.201 4.357 4.556 0.003 0.000 0.305 359 H C -0.567 174.735 175.328 -0.043 0.000 1.169 359 H CA 0.567 56.531 56.048 -0.140 0.000 1.144 359 H CB -2.186 27.516 29.762 -0.100 0.000 1.397 359 H HN 0.366 nan 8.280 nan 0.000 0.409 360 Y N 1.027 121.409 120.300 0.137 0.000 2.712 360 Y HA -0.091 4.461 4.550 0.003 0.000 0.333 360 Y C 1.724 177.699 175.900 0.124 0.000 1.225 360 Y CA 0.579 58.777 58.100 0.163 0.000 1.499 360 Y CB 0.243 38.843 38.460 0.233 0.000 1.288 360 Y HN 0.290 nan 8.280 nan 0.000 0.575 361 N N -1.259 117.590 118.700 0.247 0.000 2.863 361 N HA -0.223 4.519 4.740 0.003 0.000 0.245 361 N C 0.185 175.714 175.510 0.033 0.000 1.001 361 N CA 1.053 54.171 53.050 0.113 0.000 0.901 361 N CB -1.279 37.304 38.487 0.160 0.000 1.124 361 N HN 0.662 nan 8.380 nan 0.000 0.582 362 S N 0.053 115.773 115.700 0.033 0.000 2.607 362 S HA 0.341 4.812 4.470 0.003 0.000 0.272 362 S C 1.098 175.659 174.600 -0.066 0.000 1.166 362 S CA 0.295 58.506 58.200 0.018 0.000 1.021 362 S CB 1.025 64.278 63.200 0.089 0.000 1.113 362 S HN 0.206 nan 8.310 nan 0.000 0.531 363 D N -0.711 119.652 120.400 -0.062 0.000 2.360 363 D HA 0.108 4.749 4.640 0.003 0.000 0.210 363 D C 0.688 176.904 176.300 -0.139 0.000 1.047 363 D CA -0.087 53.854 54.000 -0.098 0.000 0.854 363 D CB -0.190 40.572 40.800 -0.064 0.000 0.936 363 D HN 0.743 nan 8.370 nan 0.000 0.514 364 R N -1.852 118.550 120.500 -0.163 0.000 2.728 364 R HA 0.652 4.994 4.340 0.003 0.000 0.274 364 R C -1.023 175.176 176.300 -0.168 0.000 1.030 364 R CA -0.918 55.057 56.100 -0.208 0.000 0.876 364 R CB 1.126 31.224 30.300 -0.336 0.000 1.259 364 R HN -0.021 nan 8.270 nan 0.000 0.468 365 G N 0.309 109.068 108.800 -0.068 0.000 2.547 365 G HA2 0.430 4.391 3.960 0.003 0.000 0.291 365 G HA3 0.430 4.391 3.960 0.003 0.000 0.291 365 G C -1.866 173.018 174.900 -0.026 0.000 1.471 365 G CA -0.652 44.497 45.100 0.082 0.000 0.798 365 G HN 0.349 nan 8.290 nan 0.000 0.504 366 V N 0.542 120.315 119.914 -0.235 0.000 2.394 366 V HA 0.553 4.674 4.120 0.003 0.000 0.282 366 V C 0.096 175.886 176.094 -0.506 0.000 1.031 366 V CA -0.623 61.404 62.300 -0.455 0.000 0.881 366 V CB 1.321 32.715 31.823 -0.714 0.000 0.982 366 V HN 0.594 nan 8.190 nan 0.000 0.451 367 V N 5.565 125.174 119.914 -0.508 0.000 2.435 367 V HA 0.325 4.446 4.120 0.003 0.000 0.290 367 V C 0.093 175.865 176.094 -0.536 0.000 1.030 367 V CA -0.669 61.252 62.300 -0.632 0.000 0.881 367 V CB 2.027 33.479 31.823 -0.618 0.000 0.983 367 V HN 0.611 nan 8.190 nan 0.000 0.445 368 V N 5.182 124.781 119.914 -0.525 0.000 2.352 368 V HA 0.169 4.291 4.120 0.003 0.000 0.253 368 V C 1.346 177.248 176.094 -0.319 0.000 1.083 368 V CA 0.588 62.612 62.300 -0.459 0.000 0.993 368 V CB 0.342 31.997 31.823 -0.280 0.000 1.111 368 V HN 1.079 nan 8.190 nan 0.000 0.490 369 A N 5.276 127.926 122.820 -0.283 0.000 2.066 369 A HA 0.081 4.403 4.320 0.003 0.000 0.218 369 A C 0.717 178.338 177.584 0.061 0.000 1.157 369 A CA 1.192 53.207 52.037 -0.038 0.000 0.670 369 A CB -0.115 18.902 19.000 0.027 0.000 0.804 369 A HN 0.996 nan 8.150 nan 0.000 0.453 370 Y N -4.977 115.267 120.300 -0.093 0.000 2.552 370 Y HA 0.616 5.168 4.550 0.002 0.000 0.337 370 Y C -1.343 174.584 175.900 0.045 0.000 1.094 370 Y CA -2.717 55.339 58.100 -0.073 0.000 1.028 370 Y CB 0.609 38.915 38.460 -0.258 0.000 1.321 370 Y HN 0.111 nan 8.280 nan 0.000 0.456 371 Y N 3.120 123.560 120.300 0.233 0.000 2.400 371 Y HA 0.689 5.241 4.550 0.003 0.000 0.335 371 Y C -1.436 174.594 175.900 0.217 0.000 1.066 371 Y CA -1.221 57.023 58.100 0.240 0.000 1.285 371 Y CB 1.184 39.757 38.460 0.188 0.000 1.103 371 Y HN 0.921 nan 8.280 nan 0.000 0.490 372 S N 2.884 118.750 115.700 0.276 0.000 2.599 372 S HA 0.982 5.453 4.470 0.003 0.000 0.294 372 S C -0.947 173.731 174.600 0.130 0.000 1.094 372 S CA -0.679 57.571 58.200 0.082 0.000 0.931 372 S CB 2.288 65.539 63.200 0.084 0.000 1.093 372 S HN 0.438 nan 8.310 nan 0.000 0.488 373 S N -0.277 115.477 115.700 0.090 0.000 2.618 373 S HA 0.930 5.402 4.470 0.003 0.000 0.277 373 S C 0.551 175.208 174.600 0.095 0.000 1.138 373 S CA -0.106 58.168 58.200 0.124 0.000 0.844 373 S CB 0.977 64.312 63.200 0.226 0.000 1.127 373 S HN 2.041 nan 8.310 nan 0.000 0.474 374 G N 2.179 111.022 108.800 0.073 0.000 2.574 374 G HA2 -0.345 3.616 3.960 0.003 0.000 0.286 374 G HA3 -0.345 3.616 3.960 0.003 0.000 0.286 374 G C 0.780 175.702 174.900 0.038 0.000 1.212 374 G CA 0.882 46.014 45.100 0.053 0.000 0.979 374 G HN 0.808 nan 8.290 nan 0.000 0.557 375 K N 0.524 120.942 120.400 0.030 0.000 2.074 375 K HA -0.078 4.243 4.320 0.003 0.000 0.209 375 K C 2.581 179.188 176.600 0.011 0.000 1.048 375 K CA 1.902 58.196 56.287 0.011 0.000 0.926 375 K CB -0.211 32.293 32.500 0.006 0.000 0.713 375 K HN 0.473 nan 8.250 nan 0.000 0.444 376 R N -0.203 120.318 120.500 0.036 0.000 2.276 376 R HA -0.081 4.261 4.340 0.003 0.000 0.203 376 R C 2.051 178.433 176.300 0.138 0.000 1.017 376 R CA 0.819 56.953 56.100 0.055 0.000 1.010 376 R CB 0.077 30.420 30.300 0.071 0.000 0.900 376 R HN 0.245 nan 8.270 nan 0.000 0.469 377 Q N 0.983 120.859 119.800 0.127 0.000 2.297 377 Q HA -0.025 4.316 4.340 0.003 0.000 0.203 377 Q C 1.179 177.258 176.000 0.132 0.000 0.931 377 Q CA 1.145 57.059 55.803 0.185 0.000 0.885 377 Q CB 0.416 29.241 28.738 0.145 0.000 0.991 377 Q HN 0.242 nan 8.270 nan 0.000 0.498 378 E N -0.108 120.121 120.200 0.049 0.000 2.267 378 E HA -0.163 4.189 4.350 0.003 0.000 0.197 378 E C 1.547 178.120 176.600 -0.045 0.000 0.998 378 E CA 0.838 57.241 56.400 0.006 0.000 0.830 378 E CB -0.115 29.577 29.700 -0.013 0.000 0.751 378 E HN 0.481 nan 8.360 nan 0.000 0.491 379 A N 0.010 122.763 122.820 -0.110 0.000 2.121 379 A HA -0.089 4.233 4.320 0.003 0.000 0.218 379 A C 1.473 178.765 177.584 -0.486 0.000 1.154 379 A CA 0.905 52.754 52.037 -0.313 0.000 0.679 379 A CB -0.220 18.514 19.000 -0.443 0.000 0.795 379 A HN 0.176 nan 8.150 nan 0.000 0.458 380 F N -0.975 118.906 119.950 -0.115 0.000 2.653 380 F HA 0.171 4.699 4.527 0.002 0.000 0.288 380 F C 2.069 177.850 175.800 -0.032 0.000 1.121 380 F CA 0.283 58.221 58.000 -0.104 0.000 1.384 380 F CB -0.119 38.754 39.000 -0.211 0.000 1.115 380 F HN 0.168 nan 8.300 nan 0.000 0.599 381 E N 0.315 120.597 120.200 0.137 0.000 2.086 381 E HA -0.203 4.148 4.350 0.003 0.000 0.200 381 E C 1.827 178.459 176.600 0.053 0.000 1.012 381 E CA 1.905 58.359 56.400 0.089 0.000 0.812 381 E CB -0.246 29.483 29.700 0.049 0.000 0.743 381 E HN 0.210 nan 8.360 nan 0.000 0.453 382 S N 0.223 115.937 115.700 0.023 0.000 2.558 382 S HA 0.100 4.571 4.470 0.003 0.000 0.217 382 S C 0.741 175.346 174.600 0.009 0.000 0.975 382 S CA -0.092 58.111 58.200 0.006 0.000 0.912 382 S CB 0.149 63.342 63.200 -0.013 0.000 0.776 382 S HN 0.098 nan 8.310 nan 0.000 0.526 383 L N 2.860 124.097 121.223 0.024 0.000 2.439 383 L HA 0.181 4.522 4.340 0.003 0.000 0.269 383 L C 1.206 178.103 176.870 0.045 0.000 1.179 383 L CA -0.544 54.313 54.840 0.028 0.000 0.828 383 L CB 0.204 42.289 42.059 0.043 0.000 1.106 383 L HN 0.195 nan 8.230 nan 0.000 0.467 384 T N -2.641 111.930 114.554 0.028 0.000 2.802 384 T HA -0.055 4.297 4.350 0.003 0.000 0.305 384 T C 1.043 175.768 174.700 0.041 0.000 1.053 384 T CA -0.130 61.991 62.100 0.035 0.000 1.058 384 T CB 0.643 69.525 68.868 0.023 0.000 0.988 384 T HN 0.672 nan 8.240 nan 0.000 0.539 385 H N 0.594 119.662 119.070 -0.002 0.000 2.387 385 H HA -0.035 4.522 4.556 0.003 0.000 0.299 385 H C 2.479 177.818 175.328 0.019 0.000 1.099 385 H CA 2.067 58.109 56.048 -0.011 0.000 1.315 385 H CB -0.072 29.642 29.762 -0.080 0.000 1.380 385 H HN 0.694 nan 8.280 nan 0.000 0.513 386 R N -0.008 120.425 120.500 -0.112 0.000 2.081 386 R HA -0.150 4.191 4.340 0.003 0.000 0.235 386 R C 2.316 178.559 176.300 -0.095 0.000 1.131 386 R CA 1.946 57.981 56.100 -0.108 0.000 0.960 386 R CB -0.005 30.287 30.300 -0.014 0.000 0.856 386 R HN 0.521 nan 8.270 nan 0.000 0.436 387 Q N -0.533 119.239 119.800 -0.048 0.000 2.119 387 Q HA -0.126 4.216 4.340 0.003 0.000 0.201 387 Q C 2.189 178.208 176.000 0.032 0.000 0.972 387 Q CA 1.397 57.194 55.803 -0.009 0.000 0.847 387 Q CB 0.035 28.772 28.738 -0.001 0.000 0.903 387 Q HN 0.311 nan 8.270 nan 0.000 0.433 388 R N 0.223 120.752 120.500 0.048 0.000 2.083 388 R HA -0.167 4.175 4.340 0.003 0.000 0.237 388 R C 2.307 178.714 176.300 0.179 0.000 1.137 388 R CA 1.221 57.463 56.100 0.236 0.000 0.951 388 R CB -0.473 29.970 30.300 0.240 0.000 0.851 388 R HN 0.168 nan 8.270 nan 0.000 0.434 389 L N 0.819 121.987 121.223 -0.092 0.000 2.012 389 L HA -0.134 4.208 4.340 0.003 0.000 0.210 389 L C 2.276 179.174 176.870 0.047 0.000 1.073 389 L CA 2.080 56.876 54.840 -0.072 0.000 0.748 389 L CB -0.684 41.251 42.059 -0.207 0.000 0.891 389 L HN 0.163 nan 8.230 nan 0.000 0.431 390 A N -0.566 122.272 122.820 0.030 0.000 1.908 390 A HA -0.292 4.029 4.320 0.003 0.000 0.218 390 A C 2.473 180.115 177.584 0.097 0.000 1.181 390 A CA 2.136 54.205 52.037 0.054 0.000 0.627 390 A CB -0.675 18.340 19.000 0.025 0.000 0.818 390 A HN 0.538 nan 8.150 nan 0.000 0.445 391 K N -0.430 120.045 120.400 0.124 0.000 2.057 391 K HA -0.033 4.289 4.320 0.003 0.000 0.206 391 K C 2.144 178.894 176.600 0.250 0.000 1.050 391 K CA 1.167 57.541 56.287 0.146 0.000 0.935 391 K CB -0.335 32.230 32.500 0.108 0.000 0.715 391 K HN 0.349 nan 8.250 nan 0.000 0.439 392 A N 1.177 124.209 122.820 0.354 0.000 1.902 392 A HA -0.128 4.194 4.320 0.003 0.000 0.217 392 A C 2.066 179.850 177.584 0.334 0.000 1.181 392 A CA 1.475 53.741 52.037 0.381 0.000 0.623 392 A CB -0.526 18.698 19.000 0.373 0.000 0.818 392 A HN 0.352 nan 8.150 nan 0.000 0.443 393 I N -0.494 120.251 120.570 0.292 0.000 2.353 393 I HA -0.204 3.968 4.170 0.003 0.000 0.248 393 I C 2.942 179.204 176.117 0.242 0.000 1.119 393 I CA 0.824 62.339 61.300 0.357 0.000 1.417 393 I CB -0.289 37.848 38.000 0.227 0.000 1.078 393 I HN 0.350 nan 8.210 nan 0.000 0.421 394 A N 0.759 123.668 122.820 0.149 0.000 1.858 394 A HA -0.234 4.088 4.320 0.003 0.000 0.216 394 A C 2.219 179.831 177.584 0.047 0.000 1.190 394 A CA 1.816 53.903 52.037 0.083 0.000 0.617 394 A CB -0.619 18.415 19.000 0.056 0.000 0.827 394 A HN 0.436 nan 8.150 nan 0.000 0.443 395 E N -0.826 119.409 120.200 0.059 0.000 2.106 395 E HA -0.073 4.279 4.350 0.003 0.000 0.192 395 E C 2.108 178.663 176.600 -0.074 0.000 0.984 395 E CA 0.653 57.063 56.400 0.017 0.000 0.806 395 E CB -0.339 29.402 29.700 0.068 0.000 0.750 395 E HN 0.613 nan 8.360 nan 0.000 0.458 396 G N 1.416 110.118 108.800 -0.163 0.000 2.408 396 G HA2 -0.295 3.667 3.960 0.003 0.000 0.217 396 G HA3 -0.295 3.667 3.960 0.003 0.000 0.217 396 G C 1.743 176.236 174.900 -0.678 0.000 1.150 396 G CA 1.084 45.757 45.100 -0.710 0.000 0.776 396 G HN 0.378 nan 8.290 nan 0.000 0.542 397 S N 0.609 116.157 115.700 -0.252 0.000 2.423 397 S HA -0.047 4.424 4.470 0.003 0.000 0.231 397 S C 1.886 176.450 174.600 -0.061 0.000 1.014 397 S CA 1.496 59.661 58.200 -0.058 0.000 0.965 397 S CB -0.247 62.990 63.200 0.062 0.000 0.785 397 S HN 0.539 nan 8.310 nan 0.000 0.495 398 E N 0.650 120.806 120.200 -0.073 0.000 2.338 398 E HA 0.085 4.437 4.350 0.003 0.000 0.197 398 E C 1.638 178.192 176.600 -0.077 0.000 1.007 398 E CA 1.052 57.415 56.400 -0.061 0.000 0.849 398 E CB -0.165 29.505 29.700 -0.051 0.000 0.774 398 E HN 0.661 nan 8.360 nan 0.000 0.506 399 I N -0.711 119.798 120.570 -0.101 0.000 2.947 399 I HA -0.052 4.120 4.170 0.003 0.000 0.263 399 I C 1.678 177.732 176.117 -0.104 0.000 1.130 399 I CA 0.448 61.685 61.300 -0.104 0.000 1.448 399 I CB 0.216 38.158 38.000 -0.098 0.000 1.222 399 I HN 0.130 nan 8.210 nan 0.000 0.453 400 H N 0.827 119.934 119.070 0.062 0.000 2.652 400 H HA 0.333 4.891 4.556 0.003 0.000 0.274 400 H C 0.807 176.158 175.328 0.039 0.000 1.021 400 H CA 0.802 56.946 56.048 0.161 0.000 1.187 400 H CB 0.760 30.635 29.762 0.188 0.000 1.505 400 H HN 0.377 nan 8.280 nan 0.000 0.530 401 G N 1.238 110.071 108.800 0.056 0.000 2.698 401 G HA2 -0.251 3.711 3.960 0.003 0.000 0.225 401 G HA3 -0.251 3.711 3.960 0.003 0.000 0.225 401 G C 0.706 175.601 174.900 -0.009 0.000 1.345 401 G CA -0.063 45.047 45.100 0.016 0.000 0.871 401 G HN 0.326 nan 8.290 nan 0.000 0.540 402 E N 0.552 120.739 120.200 -0.021 0.000 2.204 402 E HA -0.190 4.161 4.350 0.003 0.000 0.195 402 E C 2.514 179.065 176.600 -0.081 0.000 0.990 402 E CA 1.435 57.821 56.400 -0.023 0.000 0.821 402 E CB -0.173 29.516 29.700 -0.018 0.000 0.750 402 E HN 0.668 nan 8.360 nan 0.000 0.477 403 K N 0.294 120.584 120.400 -0.183 0.000 2.211 403 K HA -0.229 4.092 4.320 0.003 0.000 0.204 403 K C 1.832 178.056 176.600 -0.626 0.000 1.047 403 K CA 1.349 57.400 56.287 -0.394 0.000 0.935 403 K CB -0.434 31.770 32.500 -0.494 0.000 0.728 403 K HN 0.143 nan 8.250 nan 0.000 0.452 404 Y N 3.189 123.127 120.300 -0.603 0.000 2.403 404 Y HA -0.175 4.376 4.550 0.003 0.000 0.291 404 Y C 2.344 178.272 175.900 0.047 0.000 1.143 404 Y CA 1.880 59.758 58.100 -0.369 0.000 1.257 404 Y CB -0.058 38.331 38.460 -0.118 0.000 0.984 404 Y HN 0.396 nan 8.280 nan 0.000 0.550 405 T N -2.158 112.454 114.554 0.095 0.000 3.081 405 T HA 0.214 4.565 4.350 0.003 0.000 0.250 405 T C 0.703 175.453 174.700 0.083 0.000 1.100 405 T CA -0.233 61.933 62.100 0.110 0.000 1.038 405 T CB -0.018 68.902 68.868 0.086 0.000 0.962 405 T HN 0.031 nan 8.240 nan 0.000 0.516 406 R N 1.269 121.812 120.500 0.071 0.000 2.720 406 R HA 0.396 4.738 4.340 0.003 0.000 0.272 406 R C -0.490 175.930 176.300 0.200 0.000 0.991 406 R CA -0.617 55.531 56.100 0.080 0.000 1.010 406 R CB 0.556 30.867 30.300 0.018 0.000 1.141 406 R HN 0.142 nan 8.270 nan 0.000 0.494 407 D N 0.773 121.265 120.400 0.154 0.000 2.800 407 D HA -0.180 4.461 4.640 0.003 0.000 0.232 407 D C -0.511 175.908 176.300 0.198 0.000 1.137 407 D CA 0.979 55.095 54.000 0.193 0.000 0.718 407 D CB -1.008 39.945 40.800 0.255 0.000 1.084 407 D HN 0.429 nan 8.370 nan 0.000 0.432 408 I N 0.819 121.417 120.570 0.047 0.000 2.312 408 I HA 0.034 4.205 4.170 0.003 0.000 0.291 408 I C 1.569 177.639 176.117 -0.080 0.000 1.031 408 I CA -0.137 61.075 61.300 -0.146 0.000 1.293 408 I CB 1.445 39.332 38.000 -0.189 0.000 1.403 408 I HN -0.167 nan 8.210 nan 0.000 0.484 409 S N 3.327 118.974 115.700 -0.088 0.000 2.398 409 S HA 0.081 4.553 4.470 0.003 0.000 0.220 409 S C 0.560 175.157 174.600 -0.005 0.000 1.046 409 S CA 0.466 58.648 58.200 -0.030 0.000 0.953 409 S CB 0.232 63.419 63.200 -0.020 0.000 0.856 409 S HN 0.838 nan 8.310 nan 0.000 0.506 410 S N 0.124 115.833 115.700 0.015 0.000 2.661 410 S HA 0.713 5.185 4.470 0.003 0.000 0.268 410 S C -1.164 173.519 174.600 0.138 0.000 1.162 410 S CA -0.356 57.886 58.200 0.070 0.000 0.817 410 S CB 1.605 64.854 63.200 0.082 0.000 1.141 410 S HN 0.582 nan 8.310 nan 0.000 0.477 411 S N 0.097 115.888 115.700 0.152 0.000 2.588 411 S HA 0.851 5.322 4.470 0.003 0.000 0.269 411 S C -1.622 173.055 174.600 0.128 0.000 1.157 411 S CA -0.852 57.485 58.200 0.228 0.000 0.824 411 S CB 1.351 64.678 63.200 0.213 0.000 1.126 411 S HN 1.685 nan 8.310 nan 0.000 0.464 412 F N 1.315 121.245 119.950 -0.035 0.000 2.635 412 F HA 0.664 5.191 4.527 0.002 0.000 0.314 412 F C -0.873 174.916 175.800 -0.019 0.000 1.119 412 F CA 0.145 57.990 58.000 -0.258 0.000 1.000 412 F CB 1.959 40.754 39.000 -0.342 0.000 1.278 412 F HN 1.110 nan 8.300 nan 0.000 0.446 413 S N 3.248 118.620 115.700 -0.547 0.000 2.570 413 S HA 0.980 5.452 4.470 0.003 0.000 0.286 413 S C -0.763 173.621 174.600 -0.361 0.000 1.099 413 S CA -0.454 57.621 58.200 -0.207 0.000 0.913 413 S CB 1.909 65.143 63.200 0.056 0.000 1.085 413 S HN 1.177 nan 8.310 nan 0.000 0.480 414 G N -0.129 108.581 108.800 -0.150 0.000 2.591 414 G HA2 0.607 4.569 3.960 0.003 0.000 0.306 414 G HA3 0.607 4.569 3.960 0.003 0.000 0.306 414 G C -1.365 173.447 174.900 -0.146 0.000 1.334 414 G CA -0.714 44.272 45.100 -0.190 0.000 0.981 414 G HN 0.847 nan 8.290 nan 0.000 0.491 415 S N 0.763 116.355 115.700 -0.180 0.000 2.756 415 S HA 0.307 4.778 4.470 0.003 0.000 0.303 415 S C 0.184 174.711 174.600 -0.121 0.000 1.135 415 S CA -0.731 57.431 58.200 -0.063 0.000 1.066 415 S CB 0.461 63.687 63.200 0.043 0.000 1.008 415 S HN 0.590 nan 8.310 nan 0.000 0.482 416 W N 3.196 124.538 121.300 0.071 0.000 2.425 416 W HA 0.133 4.795 4.660 0.004 0.000 0.277 416 W C 2.335 178.845 176.519 -0.016 0.000 1.231 416 W CA 0.100 57.466 57.345 0.034 0.000 1.248 416 W CB 0.113 29.568 29.460 -0.008 0.000 1.117 416 W HN 0.491 nan 8.180 nan 0.000 0.568 417 R N 0.844 121.421 120.500 0.128 0.000 2.319 417 R HA 0.043 4.384 4.340 0.003 0.000 0.204 417 R C 0.856 177.167 176.300 0.018 0.000 0.954 417 R CA 0.482 56.608 56.100 0.043 0.000 1.066 417 R CB 0.023 30.315 30.300 -0.014 0.000 0.991 417 R HN 0.088 nan 8.270 nan 0.000 0.486 418 R N -0.675 119.830 120.500 0.009 0.000 2.565 418 R HA 0.171 4.513 4.340 0.003 0.000 0.347 418 R C -0.447 175.818 176.300 -0.058 0.000 1.010 418 R CA 0.066 56.151 56.100 -0.025 0.000 1.126 418 R CB 1.394 31.680 30.300 -0.024 0.000 1.331 418 R HN -0.097 nan 8.270 nan 0.000 0.552 419 T N 1.640 116.164 114.554 -0.049 0.000 2.758 419 T HA 0.215 4.567 4.350 0.003 0.000 0.285 419 T C 0.023 174.673 174.700 -0.084 0.000 0.981 419 T CA -0.376 61.663 62.100 -0.102 0.000 0.965 419 T CB 2.251 71.019 68.868 -0.167 0.000 0.927 419 T HN -0.068 nan 8.240 nan 0.000 0.448 420 K N 2.515 122.803 120.400 -0.187 0.000 2.489 420 K HA 0.017 4.338 4.320 0.003 0.000 0.278 420 K C -0.290 176.134 176.600 -0.293 0.000 1.000 420 K CA 0.194 56.260 56.287 -0.369 0.000 1.012 420 K CB 0.056 32.218 32.500 -0.563 0.000 0.903 420 K HN 0.684 nan 8.250 nan 0.000 0.485 421 Y N 0.366 120.662 120.300 -0.008 0.000 4.841 421 Y HA -0.324 4.228 4.550 0.002 0.000 0.242 421 Y C 0.778 176.692 175.900 0.022 0.000 1.002 421 Y CA 0.967 59.060 58.100 -0.012 0.000 2.011 421 Y CB -2.221 36.223 38.460 -0.027 0.000 1.554 421 Y HN 0.625 nan 8.280 nan 0.000 0.618 422 S N -1.738 114.061 115.700 0.165 0.000 3.526 422 S HA 0.116 4.588 4.470 0.003 0.000 0.222 422 S C 0.766 175.520 174.600 0.255 0.000 1.001 422 S CA 0.089 58.424 58.200 0.225 0.000 0.831 422 S CB 0.576 64.030 63.200 0.423 0.000 0.941 422 S HN 0.397 nan 8.310 nan 0.000 0.585 423 E N 1.089 121.415 120.200 0.210 0.000 2.539 423 E HA -0.169 4.182 4.350 0.003 0.000 0.253 423 E C -0.481 176.191 176.600 0.120 0.000 1.145 423 E CA 0.707 57.212 56.400 0.176 0.000 0.738 423 E CB -1.190 28.624 29.700 0.190 0.000 1.308 423 E HN 0.258 nan 8.360 nan 0.000 0.409 424 S N -2.903 112.867 115.700 0.117 0.000 2.678 424 S HA 0.510 4.981 4.470 0.003 0.000 0.290 424 S C 0.097 174.668 174.600 -0.049 0.000 1.047 424 S CA -0.047 58.112 58.200 -0.068 0.000 0.851 424 S CB 1.276 64.340 63.200 -0.226 0.000 1.058 424 S HN 0.285 nan 8.310 nan 0.000 0.451 425 A N 1.873 124.509 122.820 -0.307 0.000 1.935 425 A HA 0.547 4.869 4.320 0.003 0.000 0.214 425 A C 0.261 177.662 177.584 -0.306 0.000 1.178 425 A CA 1.447 53.152 52.037 -0.552 0.000 0.640 425 A CB -0.402 17.882 19.000 -1.194 0.000 0.825 425 A HN 1.590 nan 8.150 nan 0.000 0.447 426 W N -4.610 116.650 121.300 -0.066 0.000 3.002 426 W HA 0.632 5.294 4.660 0.003 0.000 0.346 426 W C -0.621 175.854 176.519 -0.074 0.000 1.158 426 W CA -1.113 56.197 57.345 -0.059 0.000 1.150 426 W CB 0.196 29.627 29.460 -0.049 0.000 1.446 426 W HN 0.222 nan 8.180 nan 0.000 0.564 427 A N 1.523 124.477 122.820 0.223 0.000 2.293 427 A HA 0.747 5.068 4.320 0.003 0.000 0.302 427 A C -0.919 176.716 177.584 0.084 0.000 1.119 427 A CA -0.780 51.248 52.037 -0.014 0.000 0.823 427 A CB 0.400 19.260 19.000 -0.234 0.000 1.097 427 A HN 0.648 nan 8.150 nan 0.000 0.491 428 N N 0.482 119.156 118.700 -0.044 0.000 2.491 428 N HA 0.333 5.074 4.740 0.003 0.000 0.274 428 N C -1.655 173.831 175.510 -0.040 0.000 1.023 428 N CA -0.233 52.845 53.050 0.046 0.000 0.902 428 N CB 0.992 39.543 38.487 0.107 0.000 1.267 428 N HN 0.728 nan 8.380 nan 0.000 0.503 429 W N 2.243 123.611 121.300 0.114 0.000 2.303 429 W HA 0.362 5.024 4.660 0.003 0.000 0.318 429 W C 0.638 177.195 176.519 0.064 0.000 1.362 429 W CA -0.556 56.846 57.345 0.096 0.000 1.234 429 W CB 0.412 29.931 29.460 0.098 0.000 1.248 429 W HN 0.384 nan 8.180 nan 0.000 0.546 430 A N 3.276 126.250 122.820 0.256 0.000 2.492 430 A HA 0.488 4.809 4.320 0.003 0.000 0.254 430 A C 1.228 178.915 177.584 0.172 0.000 1.091 430 A CA 0.619 52.755 52.037 0.167 0.000 0.768 430 A CB -0.339 18.733 19.000 0.120 0.000 1.028 430 A HN 1.585 nan 8.150 nan 0.000 0.498 431 G N 1.780 110.653 108.800 0.121 0.000 2.157 431 G HA2 -0.161 3.801 3.960 0.003 0.000 0.239 431 G HA3 -0.161 3.801 3.960 0.003 0.000 0.239 431 G C 0.566 175.514 174.900 0.079 0.000 0.982 431 G CA 0.766 45.920 45.100 0.090 0.000 0.650 431 G HN 1.998 nan 8.290 nan 0.000 0.527 441 T N -0.384 114.015 114.554 -0.260 0.000 2.849 441 T HA 0.594 4.946 4.350 0.003 0.000 0.284 441 T C -1.905 172.754 174.700 -0.069 0.000 1.004 441 T CA -1.211 60.822 62.100 -0.112 0.000 1.021 441 T CB 0.876 69.718 68.868 -0.045 0.000 1.013 441 T HN 0.219 nan 8.240 nan 0.000 0.527 442 P HA 0.028 nan 4.420 nan 0.000 0.219 442 P C 1.134 178.436 177.300 0.004 0.000 1.150 442 P CA 0.795 63.895 63.100 0.001 0.000 0.814 442 P CB 0.083 31.794 31.700 0.018 0.000 0.787 443 E N -1.602 118.613 120.200 0.025 0.000 2.072 443 E HA -0.184 4.168 4.350 0.003 0.000 0.190 443 E C 1.938 178.489 176.600 -0.082 0.000 0.982 443 E CA 0.922 57.361 56.400 0.064 0.000 0.803 443 E CB -1.110 28.735 29.700 0.242 0.000 0.755 443 E HN 0.331 nan 8.360 nan 0.000 0.453 444 Y N 1.805 121.757 120.300 -0.581 0.000 2.145 444 Y HA -0.241 4.311 4.550 0.003 0.000 0.286 444 Y C 1.910 177.580 175.900 -0.383 0.000 1.145 444 Y CA 1.803 59.358 58.100 -0.909 0.000 1.148 444 Y CB 0.134 37.874 38.460 -1.200 0.000 0.981 444 Y HN 0.016 nan 8.280 nan 0.000 0.507 445 E N -0.025 120.177 120.200 0.003 0.000 2.077 445 E HA -0.263 4.089 4.350 0.003 0.000 0.193 445 E C 2.068 178.633 176.600 -0.058 0.000 0.989 445 E CA 1.380 57.778 56.400 -0.005 0.000 0.800 445 E CB -0.186 29.529 29.700 0.025 0.000 0.746 445 E HN 0.228 nan 8.360 nan 0.000 0.452 446 K N 1.419 121.795 120.400 -0.040 0.000 2.103 446 K HA -0.121 4.201 4.320 0.003 0.000 0.207 446 K C 1.764 178.357 176.600 -0.011 0.000 1.048 446 K CA 1.109 57.387 56.287 -0.015 0.000 0.930 446 K CB -0.216 32.291 32.500 0.011 0.000 0.716 446 K HN 0.077 nan 8.250 nan 0.000 0.444 447 L N 0.614 121.812 121.223 -0.041 0.000 2.599 447 L HA 0.078 4.420 4.340 0.003 0.000 0.230 447 L C 1.531 178.412 176.870 0.019 0.000 1.141 447 L CA 0.037 54.885 54.840 0.013 0.000 0.877 447 L CB -0.106 41.934 42.059 -0.032 0.000 1.009 447 L HN 0.134 nan 8.230 nan 0.000 0.447 448 L N -1.112 120.055 121.223 -0.094 0.000 2.313 448 L HA 0.007 4.348 4.340 0.003 0.000 0.214 448 L C 0.860 177.694 176.870 -0.059 0.000 1.119 448 L CA 0.343 55.131 54.840 -0.086 0.000 0.809 448 L CB -0.212 41.770 42.059 -0.129 0.000 0.933 448 L HN 0.188 nan 8.230 nan 0.000 0.449 449 E N 1.677 121.841 120.200 -0.059 0.000 2.331 449 E HA 0.211 4.562 4.350 0.003 0.000 0.272 449 E C -2.081 174.410 176.600 -0.181 0.000 1.036 449 E CA -2.139 54.193 56.400 -0.113 0.000 0.864 449 E CB 0.308 29.963 29.700 -0.074 0.000 1.035 449 E HN -0.011 nan 8.360 nan 0.000 0.408 450 P HA 0.044 nan 4.420 nan 0.000 0.271 450 P C -0.272 176.828 177.300 -0.334 0.000 1.218 450 P CA -0.232 62.477 63.100 -0.651 0.000 0.780 450 P CB 0.596 31.691 31.700 -1.008 0.000 0.901 451 V N 3.413 123.141 119.914 -0.309 0.000 2.247 451 V HA 0.106 4.228 4.120 0.003 0.000 0.262 451 V C 0.767 176.764 176.094 -0.161 0.000 1.096 451 V CA 0.111 62.316 62.300 -0.158 0.000 0.895 451 V CB -0.515 31.260 31.823 -0.080 0.000 1.141 451 V HN 0.693 nan 8.190 nan 0.000 0.478 452 D N 2.741 123.061 120.400 -0.134 0.000 4.372 452 D HA -0.241 4.401 4.640 0.003 0.000 0.169 452 D C 1.250 177.492 176.300 -0.097 0.000 0.680 452 D CA 1.847 55.789 54.000 -0.097 0.000 1.152 452 D CB -0.285 40.474 40.800 -0.069 0.000 0.585 452 D HN 0.482 nan 8.370 nan 0.000 0.493 453 K N 0.727 121.079 120.400 -0.079 0.000 2.373 453 K HA 0.347 4.669 4.320 0.003 0.000 0.202 453 K C 0.347 176.999 176.600 0.086 0.000 1.025 453 K CA -0.002 56.287 56.287 0.004 0.000 1.115 453 K CB 0.811 33.206 32.500 -0.174 0.000 0.858 453 K HN 0.418 nan 8.250 nan 0.000 0.525 454 I N 1.277 121.784 120.570 -0.105 0.000 2.336 454 I HA 0.211 4.383 4.170 0.003 0.000 0.292 454 I C -0.631 175.258 176.117 -0.379 0.000 0.991 454 I CA -0.843 60.349 61.300 -0.181 0.000 1.227 454 I CB 0.710 38.535 38.000 -0.292 0.000 1.366 454 I HN -0.075 nan 8.210 nan 0.000 0.466 455 Y N 5.351 125.479 120.300 -0.286 0.000 2.393 455 Y HA 0.479 5.030 4.550 0.002 0.000 0.341 455 Y C -0.349 175.324 175.900 -0.378 0.000 0.988 455 Y CA -0.762 57.177 58.100 -0.268 0.000 1.078 455 Y CB 1.621 40.017 38.460 -0.106 0.000 1.203 455 Y HN 0.304 nan 8.280 nan 0.000 0.453 456 F N 2.007 122.031 119.950 0.123 0.000 2.385 456 F HA 0.717 5.245 4.527 0.002 0.000 0.336 456 F C 0.292 176.127 175.800 0.057 0.000 1.100 456 F CA -0.614 57.441 58.000 0.092 0.000 1.116 456 F CB 1.234 40.286 39.000 0.087 0.000 1.166 456 F HN 0.476 nan 8.300 nan 0.000 0.511 457 A N 1.412 124.365 122.820 0.222 0.000 2.539 457 A HA 0.957 5.278 4.320 0.003 0.000 0.296 457 A C -0.409 177.224 177.584 0.080 0.000 1.073 457 A CA -0.138 51.947 52.037 0.080 0.000 0.700 457 A CB 1.749 20.769 19.000 0.034 0.000 1.296 457 A HN 1.378 nan 8.150 nan 0.000 0.405 458 G N 0.212 109.003 108.800 -0.016 0.000 2.350 458 G HA2 0.434 4.396 3.960 0.003 0.000 0.304 458 G HA3 0.434 4.396 3.960 0.003 0.000 0.304 458 G C -0.139 174.784 174.900 0.038 0.000 1.421 458 G CA 0.436 45.582 45.100 0.078 0.000 0.934 458 G HN 1.163 nan 8.290 nan 0.000 0.632 459 D N -0.626 119.879 120.400 0.176 0.000 2.263 459 D HA -0.173 4.468 4.640 0.003 0.000 0.208 459 D C 1.645 178.111 176.300 0.277 0.000 0.971 459 D CA 1.951 56.064 54.000 0.189 0.000 0.867 459 D CB -0.561 40.351 40.800 0.187 0.000 0.929 459 D HN 0.707 nan 8.370 nan 0.000 0.492 460 H N 0.441 119.666 119.070 0.257 0.000 2.491 460 H HA 0.040 4.598 4.556 0.003 0.000 0.290 460 H C 1.291 177.001 175.328 0.637 0.000 1.050 460 H CA 0.282 56.590 56.048 0.433 0.000 1.309 460 H CB -0.572 29.354 29.762 0.273 0.000 1.392 460 H HN 0.209 nan 8.280 nan 0.000 0.554 461 L N 2.397 123.548 121.223 -0.119 0.000 3.036 461 L HA 0.222 4.564 4.340 0.003 0.000 0.237 461 L C 0.142 176.987 176.870 -0.041 0.000 1.319 461 L CA -0.365 54.320 54.840 -0.259 0.000 1.112 461 L CB 0.140 41.937 42.059 -0.437 0.000 1.480 461 L HN 0.262 nan 8.230 nan 0.000 0.506 462 S N -2.776 113.094 115.700 0.284 0.000 2.685 462 S HA 0.416 4.887 4.470 0.003 0.000 0.282 462 S C 0.091 174.893 174.600 0.335 0.000 1.159 462 S CA -0.905 57.459 58.200 0.274 0.000 0.833 462 S CB 1.537 64.835 63.200 0.163 0.000 1.151 462 S HN 0.125 nan 8.310 nan 0.000 0.485 463 N N 0.609 119.447 118.700 0.229 0.000 2.295 463 N HA 0.349 5.091 4.740 0.003 0.000 0.221 463 N C -0.124 175.510 175.510 0.206 0.000 1.129 463 N CA 0.384 53.533 53.050 0.165 0.000 0.836 463 N CB 0.984 39.534 38.487 0.106 0.000 1.040 463 N HN 0.757 nan 8.380 nan 0.000 0.494 464 A N 0.691 123.670 122.820 0.265 0.000 3.234 464 A HA 0.345 4.667 4.320 0.003 0.000 0.247 464 A C 0.254 178.073 177.584 0.391 0.000 0.938 464 A CA -0.497 51.761 52.037 0.368 0.000 1.039 464 A CB -0.129 19.075 19.000 0.341 0.000 1.197 464 A HN 0.100 nan 8.150 nan 0.000 0.498 465 I N 0.681 121.428 120.570 0.296 0.000 2.815 465 I HA 0.165 4.336 4.170 0.003 0.000 0.291 465 I C 1.472 177.594 176.117 0.009 0.000 1.209 465 I CA 1.123 62.551 61.300 0.214 0.000 1.431 465 I CB 0.762 38.908 38.000 0.243 0.000 1.351 465 I HN 0.879 nan 8.210 nan 0.000 0.585 466 A N 4.174 126.962 122.820 -0.053 0.000 2.905 466 A HA -0.192 4.130 4.320 0.003 0.000 0.260 466 A C -0.595 176.653 177.584 -0.559 0.000 1.398 466 A CA 0.869 52.698 52.037 -0.346 0.000 0.840 466 A CB -2.142 16.268 19.000 -0.984 0.000 1.059 466 A HN 0.785 nan 8.150 nan 0.000 0.647 467 W N -1.415 119.919 121.300 0.056 0.000 2.915 467 W HA 0.593 5.255 4.660 0.003 0.000 0.337 467 W C 1.080 177.657 176.519 0.097 0.000 1.102 467 W CA -0.466 56.942 57.345 0.105 0.000 1.224 467 W CB 0.958 30.507 29.460 0.150 0.000 1.416 467 W HN 0.247 nan 8.180 nan 0.000 0.503 468 Q N 0.243 120.278 119.800 0.392 0.000 2.181 468 Q HA -0.301 4.041 4.340 0.003 0.000 0.205 468 Q C 1.764 177.905 176.000 0.236 0.000 0.980 468 Q CA 2.062 58.032 55.803 0.278 0.000 0.862 468 Q CB -0.178 28.760 28.738 0.334 0.000 0.905 468 Q HN 0.600 nan 8.270 nan 0.000 0.429 469 H N -0.023 119.108 119.070 0.101 0.000 2.353 469 H HA -0.128 4.429 4.556 0.003 0.000 0.298 469 H C 1.982 177.301 175.328 -0.016 0.000 1.103 469 H CA 1.976 57.967 56.048 -0.096 0.000 1.293 469 H CB -0.420 28.905 29.762 -0.728 0.000 1.372 469 H HN 0.283 nan 8.280 nan 0.000 0.501 470 G N -0.182 108.679 108.800 0.101 0.000 2.421 470 G HA2 -0.283 3.679 3.960 0.003 0.000 0.216 470 G HA3 -0.283 3.679 3.960 0.003 0.000 0.216 470 G C 1.919 176.831 174.900 0.020 0.000 1.171 470 G CA 1.009 46.156 45.100 0.077 0.000 0.775 470 G HN 0.626 nan 8.290 nan 0.000 0.543 471 A N 0.422 123.271 122.820 0.048 0.000 1.902 471 A HA 0.122 4.444 4.320 0.003 0.000 0.217 471 A C 2.456 180.016 177.584 -0.041 0.000 1.181 471 A CA 1.311 53.355 52.037 0.012 0.000 0.623 471 A CB -0.366 18.642 19.000 0.014 0.000 0.818 471 A HN 0.358 nan 8.150 nan 0.000 0.443 472 L N -0.216 120.980 121.223 -0.044 0.000 2.072 472 L HA -0.130 4.212 4.340 0.003 0.000 0.205 472 L C 2.979 179.806 176.870 -0.070 0.000 1.079 472 L CA 1.751 56.552 54.840 -0.065 0.000 0.752 472 L CB -0.965 41.098 42.059 0.006 0.000 0.906 472 L HN 0.620 nan 8.230 nan 0.000 0.436 473 T N -4.237 110.221 114.554 -0.161 0.000 2.915 473 T HA -0.163 4.189 4.350 0.003 0.000 0.269 473 T C 2.060 176.706 174.700 -0.090 0.000 1.071 473 T CA 1.288 63.292 62.100 -0.160 0.000 1.132 473 T CB -0.242 68.445 68.868 -0.301 0.000 0.878 473 T HN 0.209 nan 8.240 nan 0.000 0.479 474 S N 1.482 117.138 115.700 -0.073 0.000 2.355 474 S HA 0.043 4.514 4.470 0.003 0.000 0.222 474 S C 2.510 177.079 174.600 -0.052 0.000 1.031 474 S CA 1.226 59.397 58.200 -0.049 0.000 0.993 474 S CB -0.986 62.188 63.200 -0.043 0.000 0.859 474 S HN 0.728 nan 8.310 nan 0.000 0.453 475 A N 1.803 124.583 122.820 -0.067 0.000 1.892 475 A HA -0.147 4.175 4.320 0.003 0.000 0.218 475 A C 2.248 179.778 177.584 -0.090 0.000 1.188 475 A CA 1.766 53.751 52.037 -0.087 0.000 0.631 475 A CB -0.727 18.203 19.000 -0.117 0.000 0.822 475 A HN 0.640 nan 8.150 nan 0.000 0.447 476 R N -0.577 119.886 120.500 -0.061 0.000 2.081 476 R HA -0.113 4.229 4.340 0.003 0.000 0.235 476 R C 1.736 177.964 176.300 -0.120 0.000 1.131 476 R CA 1.458 57.526 56.100 -0.054 0.000 0.960 476 R CB -0.407 29.897 30.300 0.007 0.000 0.856 476 R HN 0.480 nan 8.270 nan 0.000 0.436 477 D N 0.004 120.330 120.400 -0.124 0.000 2.117 477 D HA -0.119 4.523 4.640 0.003 0.000 0.197 477 D C 1.922 178.060 176.300 -0.269 0.000 0.987 477 D CA 1.030 54.904 54.000 -0.211 0.000 0.829 477 D CB -0.173 40.562 40.800 -0.108 0.000 0.961 477 D HN -0.011 nan 8.370 nan 0.000 0.460 478 V N 0.423 120.273 119.914 -0.105 0.000 2.358 478 V HA -0.169 3.952 4.120 0.003 0.000 0.246 478 V C 2.566 178.491 176.094 -0.282 0.000 1.047 478 V CA 0.884 63.138 62.300 -0.078 0.000 1.035 478 V CB -0.278 31.519 31.823 -0.043 0.000 0.658 478 V HN 0.063 nan 8.190 nan 0.000 0.452 479 V N -0.077 119.678 119.914 -0.265 0.000 2.407 479 V HA -0.254 3.868 4.120 0.003 0.000 0.248 479 V C 2.546 178.470 176.094 -0.283 0.000 1.055 479 V CA 2.543 64.652 62.300 -0.319 0.000 1.049 479 V CB -0.932 30.737 31.823 -0.257 0.000 0.662 479 V HN 0.613 nan 8.190 nan 0.000 0.455 480 T N -1.233 113.175 114.554 -0.244 0.000 2.821 480 T HA -0.194 4.158 4.350 0.003 0.000 0.267 480 T C 1.694 176.300 174.700 -0.156 0.000 1.046 480 T CA 1.838 63.820 62.100 -0.196 0.000 1.139 480 T CB -0.335 68.391 68.868 -0.236 0.000 0.871 480 T HN 0.653 nan 8.240 nan 0.000 0.454 481 H N 0.342 119.323 119.070 -0.148 0.000 2.321 481 H HA 0.075 4.633 4.556 0.003 0.000 0.300 481 H C 2.238 177.421 175.328 -0.241 0.000 1.087 481 H CA 1.132 57.103 56.048 -0.128 0.000 1.319 481 H CB -0.152 29.581 29.762 -0.049 0.000 1.379 481 H HN 0.233 nan 8.280 nan 0.000 0.501 482 I N -0.125 120.216 120.570 -0.382 0.000 2.226 482 I HA -0.305 3.867 4.170 0.003 0.000 0.245 482 I C 2.458 178.374 176.117 -0.334 0.000 1.100 482 I CA 1.472 62.400 61.300 -0.621 0.000 1.374 482 I CB -0.193 37.259 38.000 -0.913 0.000 1.057 482 I HN 0.333 nan 8.210 nan 0.000 0.413 483 H N 1.112 120.008 119.070 -0.289 0.000 2.353 483 H HA -0.156 4.401 4.556 0.003 0.000 0.300 483 H C 2.079 177.361 175.328 -0.077 0.000 1.090 483 H CA 1.848 57.830 56.048 -0.110 0.000 1.327 483 H CB 0.057 29.775 29.762 -0.074 0.000 1.383 483 H HN 0.296 nan 8.280 nan 0.000 0.508 484 E N -0.266 119.919 120.200 -0.024 0.000 2.150 484 E HA -0.166 4.186 4.350 0.003 0.000 0.193 484 E C 2.310 178.880 176.600 -0.051 0.000 0.985 484 E CA 0.667 57.041 56.400 -0.044 0.000 0.814 484 E CB 0.046 29.761 29.700 0.025 0.000 0.752 484 E HN 0.390 nan 8.360 nan 0.000 0.466 485 R N 0.550 121.029 120.500 -0.036 0.000 2.073 485 R HA -0.078 4.264 4.340 0.003 0.000 0.229 485 R C 2.188 178.488 176.300 -0.000 0.000 1.120 485 R CA 0.768 56.876 56.100 0.014 0.000 0.967 485 R CB 0.013 30.357 30.300 0.073 0.000 0.862 485 R HN -0.002 nan 8.270 nan 0.000 0.436 486 V N 1.054 120.921 119.914 -0.078 0.000 2.407 486 V HA -0.181 3.940 4.120 0.003 0.000 0.248 486 V C 2.272 178.258 176.094 -0.180 0.000 1.055 486 V CA 1.874 64.101 62.300 -0.122 0.000 1.049 486 V CB -0.461 31.208 31.823 -0.256 0.000 0.662 486 V HN 0.524 nan 8.190 nan 0.000 0.455 487 A N -2.282 120.401 122.820 -0.228 0.000 2.119 487 A HA -0.050 4.272 4.320 0.003 0.000 0.217 487 A C 1.578 179.105 177.584 -0.095 0.000 1.153 487 A CA 1.366 53.282 52.037 -0.203 0.000 0.692 487 A CB -0.100 18.741 19.000 -0.264 0.000 0.799 487 A HN 0.559 nan 8.150 nan 0.000 0.458 488 Q N -3.464 116.302 119.800 -0.055 0.000 2.061 488 Q HA -0.218 4.123 4.340 0.003 0.000 0.228 488 Q C 0.505 176.494 176.000 -0.017 0.000 2.768 488 Q CA 3.979 59.772 55.803 -0.017 0.000 0.546 488 Q CB -1.408 27.325 28.738 -0.008 0.000 1.082 488 Q HN 1.630 nan 8.270 nan 0.000 0.476 489 E N 0.000 120.188 120.200 -0.020 0.000 2.725 489 E HA 0.000 4.352 4.350 0.003 0.000 0.291 489 E CA 0.000 nan 56.400 nan 0.000 0.976 489 E CB 0.000 nan 29.700 nan 0.000 0.812 489 E HN 0.000 nan 8.360 nan 0.000 0.440