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 1cg1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGQGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VARRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGRRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.862 174.900 -0.063 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 N N -0.162 118.535 118.700 -0.004 0.000 2.135 2 N HA -0.037 4.702 4.740 -0.002 0.000 0.186 2 N C 0.525 176.162 175.510 0.211 0.000 1.027 2 N CA 0.823 53.880 53.050 0.013 0.000 0.849 2 N CB -0.020 38.561 38.487 0.157 0.000 1.002 2 N HN 0.592 nan 8.380 nan 0.000 0.425 3 N N 0.483 119.322 118.700 0.233 0.000 2.485 3 N HA 0.295 5.034 4.740 -0.002 0.000 0.243 3 N C -1.261 174.409 175.510 0.266 0.000 0.987 3 N CA -0.282 52.978 53.050 0.350 0.000 0.940 3 N CB 1.858 40.580 38.487 0.392 0.000 1.122 3 N HN -0.188 nan 8.380 nan 0.000 0.509 4 V N 2.525 122.578 119.914 0.231 0.000 2.513 4 V HA 0.407 4.526 4.120 -0.002 0.000 0.299 4 V C 0.050 176.278 176.094 0.224 0.000 1.035 4 V CA -0.779 61.555 62.300 0.057 0.000 0.889 4 V CB 1.919 33.472 31.823 -0.450 0.000 0.988 4 V HN 0.239 nan 8.190 nan 0.000 0.440 5 V N 5.034 125.057 119.914 0.181 0.000 2.417 5 V HA 0.478 4.597 4.120 -0.002 0.000 0.291 5 V C -0.279 175.910 176.094 0.157 0.000 1.024 5 V CA -0.565 61.855 62.300 0.200 0.000 0.861 5 V CB 1.887 33.740 31.823 0.050 0.000 0.985 5 V HN 0.598 nan 8.190 nan 0.000 0.436 6 V N 6.756 126.783 119.914 0.188 0.000 2.378 6 V HA 0.584 4.703 4.120 -0.002 0.000 0.288 6 V C -0.402 175.787 176.094 0.158 0.000 1.016 6 V CA -0.430 61.951 62.300 0.135 0.000 0.840 6 V CB 1.447 33.326 31.823 0.094 0.000 0.994 6 V HN 0.702 nan 8.190 nan 0.000 0.431 7 L N 3.011 124.307 121.223 0.122 0.000 2.415 7 L HA 0.887 5.226 4.340 -0.002 0.000 0.256 7 L C 0.048 176.955 176.870 0.063 0.000 1.010 7 L CA -0.628 54.279 54.840 0.111 0.000 0.826 7 L CB 1.656 43.812 42.059 0.161 0.000 1.405 7 L HN 0.608 nan 8.230 nan 0.000 0.410 8 G N -0.182 108.640 108.800 0.035 0.000 2.349 8 G HA2 0.386 4.345 3.960 -0.002 0.000 0.281 8 G HA3 0.386 4.345 3.960 -0.002 0.000 0.281 8 G C 0.857 175.762 174.900 0.008 0.000 1.182 8 G CA 0.372 45.479 45.100 0.012 0.000 0.899 8 G HN 0.974 nan 8.290 nan 0.000 0.455 9 T N -0.232 114.330 114.554 0.012 0.000 3.148 9 T HA 0.101 4.450 4.350 -0.002 0.000 0.253 9 T C 1.084 175.708 174.700 -0.127 0.000 1.134 9 T CA 0.722 62.819 62.100 -0.006 0.000 1.051 9 T CB 0.052 68.974 68.868 0.090 0.000 0.959 9 T HN 0.540 nan 8.240 nan 0.000 0.525 10 Q N -0.475 119.231 119.800 -0.157 0.000 3.046 10 Q HA 0.384 4.723 4.340 -0.002 0.000 0.211 10 Q C 0.003 175.783 176.000 -0.367 0.000 1.153 10 Q CA -0.720 54.864 55.803 -0.365 0.000 0.326 10 Q CB 0.768 29.423 28.738 -0.138 0.000 5.660 10 Q HN 0.480 nan 8.270 nan 0.000 0.312 11 W N 1.423 122.665 121.300 -0.097 0.000 1.710 11 W HA 0.505 5.164 4.660 -0.002 0.000 0.326 11 W C 0.048 176.508 176.519 -0.099 0.000 0.801 11 W CA 0.152 57.425 57.345 -0.119 0.000 2.715 11 W CB 0.636 29.961 29.460 -0.225 0.000 1.934 11 W HN 0.786 nan 8.180 nan 0.000 0.609 12 G N 1.738 110.608 108.800 0.117 0.000 2.796 12 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.571 12 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.571 12 G C 0.112 175.033 174.900 0.036 0.000 1.370 12 G CA -0.237 44.903 45.100 0.067 0.000 0.856 12 G HN 0.233 nan 8.290 nan 0.000 0.538 13 D N -0.908 119.502 120.400 0.016 0.000 2.860 13 D HA -0.165 4.474 4.640 -0.002 0.000 0.229 13 D C 1.302 177.582 176.300 -0.034 0.000 1.169 13 D CA 1.809 55.807 54.000 -0.004 0.000 0.737 13 D CB -0.762 40.042 40.800 0.006 0.000 1.080 13 D HN 0.742 nan 8.370 nan 0.000 0.424 14 E N -0.209 119.963 120.200 -0.046 0.000 2.285 14 E HA 0.268 4.617 4.350 -0.002 0.000 0.194 14 E C 1.723 178.291 176.600 -0.054 0.000 0.997 14 E CA 0.969 57.334 56.400 -0.058 0.000 0.845 14 E CB 0.160 29.835 29.700 -0.042 0.000 0.782 14 E HN 0.472 nan 8.360 nan 0.000 0.491 15 G N 0.646 109.407 108.800 -0.066 0.000 2.247 15 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.111 15 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.111 15 G C 0.470 175.320 174.900 -0.083 0.000 1.045 15 G CA 0.085 45.151 45.100 -0.057 0.000 0.715 15 G HN 0.169 nan 8.290 nan 0.000 0.485 16 Q N -0.079 119.622 119.800 -0.166 0.000 2.079 16 Q HA 0.067 4.406 4.340 -0.002 0.000 0.200 16 Q C 2.795 178.708 176.000 -0.145 0.000 0.974 16 Q CA 1.758 57.456 55.803 -0.174 0.000 0.840 16 Q CB -0.139 28.439 28.738 -0.266 0.000 0.898 16 Q HN 0.644 nan 8.270 nan 0.000 0.430 17 G N 2.034 110.716 108.800 -0.196 0.000 2.514 17 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.217 17 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.217 17 G C 1.317 176.225 174.900 0.013 0.000 1.198 17 G CA 1.266 46.358 45.100 -0.013 0.000 0.780 17 G HN 0.303 nan 8.290 nan 0.000 0.565 18 K N -0.063 120.339 120.400 0.003 0.000 2.020 18 K HA -0.130 4.189 4.320 -0.002 0.000 0.212 18 K C 2.433 179.040 176.600 0.012 0.000 1.050 18 K CA 1.596 57.891 56.287 0.012 0.000 0.929 18 K CB -0.250 32.256 32.500 0.010 0.000 0.714 18 K HN 0.244 nan 8.250 nan 0.000 0.443 19 I N 1.299 121.870 120.570 0.002 0.000 2.361 19 I HA -0.193 3.976 4.170 -0.002 0.000 0.251 19 I C 2.362 178.490 176.117 0.019 0.000 1.133 19 I CA 0.890 62.194 61.300 0.007 0.000 1.413 19 I CB -0.900 37.103 38.000 0.004 0.000 1.073 19 I HN 0.075 nan 8.210 nan 0.000 0.424 20 V N 1.121 121.052 119.914 0.028 0.000 2.323 20 V HA -0.268 3.851 4.120 -0.002 0.000 0.244 20 V C 2.340 178.471 176.094 0.062 0.000 1.041 20 V CA 2.096 64.428 62.300 0.054 0.000 1.025 20 V CB -0.776 31.093 31.823 0.075 0.000 0.656 20 V HN 0.347 nan 8.190 nan 0.000 0.451 21 D N -0.048 120.384 120.400 0.053 0.000 2.149 21 D HA -0.226 4.413 4.640 -0.002 0.000 0.198 21 D C 1.973 178.302 176.300 0.049 0.000 0.990 21 D CA 1.504 55.533 54.000 0.050 0.000 0.839 21 D CB -0.088 40.736 40.800 0.040 0.000 0.948 21 D HN 0.298 nan 8.370 nan 0.000 0.460 22 L N 0.024 121.273 121.223 0.042 0.000 2.005 22 L HA 0.003 4.342 4.340 -0.002 0.000 0.207 22 L C 2.049 178.957 176.870 0.063 0.000 1.072 22 L CA 1.567 56.431 54.840 0.041 0.000 0.744 22 L CB -0.467 41.608 42.059 0.025 0.000 0.895 22 L HN 0.194 nan 8.230 nan 0.000 0.433 23 L N -0.696 120.569 121.223 0.070 0.000 2.395 23 L HA -0.075 4.264 4.340 -0.002 0.000 0.218 23 L C 2.160 179.177 176.870 0.245 0.000 1.130 23 L CA 1.060 55.973 54.840 0.123 0.000 0.826 23 L CB -1.044 41.030 42.059 0.024 0.000 0.941 23 L HN 0.458 nan 8.230 nan 0.000 0.451 24 T N -3.508 111.153 114.554 0.177 0.000 3.051 24 T HA -0.200 4.149 4.350 -0.002 0.000 0.269 24 T C 1.516 176.287 174.700 0.118 0.000 1.127 24 T CA 0.851 63.057 62.100 0.178 0.000 1.107 24 T CB -0.209 68.728 68.868 0.113 0.000 0.898 24 T HN 0.401 nan 8.240 nan 0.000 0.517 25 E N 1.507 121.769 120.200 0.104 0.000 2.219 25 E HA -0.213 4.136 4.350 -0.002 0.000 0.198 25 E C 1.999 178.614 176.600 0.025 0.000 0.998 25 E CA 0.998 57.431 56.400 0.055 0.000 0.818 25 E CB 0.007 29.740 29.700 0.056 0.000 0.741 25 E HN 0.568 nan 8.360 nan 0.000 0.477 26 R N -0.614 119.919 120.500 0.056 0.000 2.397 26 R HA 0.315 4.654 4.340 -0.002 0.000 0.241 26 R C 0.043 176.237 176.300 -0.176 0.000 0.914 26 R CA 0.107 56.172 56.100 -0.057 0.000 1.071 26 R CB 1.053 31.370 30.300 0.028 0.000 1.116 26 R HN -0.017 nan 8.270 nan 0.000 0.524 27 A N 1.075 123.849 122.820 -0.076 0.000 2.316 27 A HA 0.265 4.584 4.320 -0.002 0.000 0.284 27 A C 0.561 178.070 177.584 -0.124 0.000 1.115 27 A CA -0.426 51.565 52.037 -0.076 0.000 0.812 27 A CB 0.720 19.807 19.000 0.144 0.000 1.064 27 A HN -0.052 nan 8.150 nan 0.000 0.489 28 K N 0.220 120.521 120.400 -0.165 0.000 2.099 28 K HA 0.088 4.407 4.320 -0.002 0.000 0.203 28 K C -0.433 175.845 176.600 -0.537 0.000 1.047 28 K CA 1.408 57.460 56.287 -0.392 0.000 0.963 28 K CB -0.207 32.007 32.500 -0.476 0.000 0.759 28 K HN 0.722 nan 8.250 nan 0.000 0.451 29 Y N -0.868 119.422 120.300 -0.017 0.000 2.598 29 Y HA 0.470 5.019 4.550 -0.002 0.000 0.340 29 Y C -0.297 175.575 175.900 -0.048 0.000 1.038 29 Y CA -1.216 56.861 58.100 -0.038 0.000 1.100 29 Y CB 1.961 40.378 38.460 -0.072 0.000 1.281 29 Y HN -0.426 nan 8.280 nan 0.000 0.488 30 V N 2.334 122.320 119.914 0.120 0.000 2.623 30 V HA 0.545 4.664 4.120 -0.002 0.000 0.304 30 V C -1.287 174.823 176.094 0.027 0.000 1.054 30 V CA -0.821 61.508 62.300 0.047 0.000 0.882 30 V CB 1.857 33.724 31.823 0.073 0.000 1.002 30 V HN 0.533 nan 8.190 nan 0.000 0.424 31 V N 4.864 124.757 119.914 -0.036 0.000 2.531 31 V HA 0.596 4.714 4.120 -0.002 0.000 0.301 31 V C -0.098 176.142 176.094 0.243 0.000 1.034 31 V CA -0.931 61.407 62.300 0.063 0.000 0.865 31 V CB 2.038 33.848 31.823 -0.021 0.000 0.995 31 V HN 0.712 nan 8.190 nan 0.000 0.424 32 R N 2.941 123.557 120.500 0.194 0.000 2.357 32 R HA 0.355 4.694 4.340 -0.002 0.000 0.296 32 R C -0.118 176.318 176.300 0.226 0.000 1.052 32 R CA -0.177 56.004 56.100 0.135 0.000 0.988 32 R CB 1.151 31.487 30.300 0.060 0.000 1.025 32 R HN 0.950 nan 8.270 nan 0.000 0.469 33 Y N -0.902 119.511 120.300 0.188 0.000 2.563 33 Y HA 0.264 4.813 4.550 -0.002 0.000 0.250 33 Y C -0.409 175.586 175.900 0.159 0.000 1.126 33 Y CA -0.665 57.543 58.100 0.180 0.000 1.231 33 Y CB 0.636 39.215 38.460 0.200 0.000 1.288 33 Y HN 0.412 nan 8.280 nan 0.000 0.537 34 Q N -0.074 119.661 119.800 -0.107 0.000 2.633 34 Q HA 0.681 5.020 4.340 -0.002 0.000 0.289 34 Q C -0.073 175.947 176.000 0.034 0.000 0.940 34 Q CA -0.836 54.994 55.803 0.045 0.000 0.785 34 Q CB 1.373 30.151 28.738 0.067 0.000 1.467 34 Q HN 0.764 nan 8.270 nan 0.000 0.401 35 G N -0.929 107.984 108.800 0.187 0.000 2.660 35 G HA2 0.350 4.309 3.960 -0.002 0.000 0.215 35 G HA3 0.350 4.309 3.960 -0.002 0.000 0.215 35 G C -0.012 174.969 174.900 0.134 0.000 1.345 35 G CA 0.163 45.365 45.100 0.170 0.000 0.877 35 G HN 1.605 nan 8.290 nan 0.000 0.549 36 G N -2.770 106.088 108.800 0.097 0.000 3.198 36 G HA2 0.625 4.583 3.960 -0.002 0.000 0.166 36 G HA3 0.625 4.583 3.960 -0.002 0.000 0.166 36 G C 0.554 175.540 174.900 0.142 0.000 1.134 36 G CA 0.827 45.993 45.100 0.111 0.000 0.941 36 G HN 1.793 nan 8.290 nan 0.000 0.639 37 H N 1.148 120.213 119.070 -0.008 0.000 2.567 37 H HA 0.132 4.686 4.556 -0.002 0.000 0.294 37 H C 1.060 176.399 175.328 0.020 0.000 1.050 37 H CA 0.529 56.583 56.048 0.010 0.000 1.168 37 H CB -0.481 29.265 29.762 -0.027 0.000 1.422 37 H HN 0.369 nan 8.280 nan 0.000 0.562 38 N N 1.301 119.963 118.700 -0.064 0.000 2.300 38 N HA -0.005 4.734 4.740 -0.002 0.000 0.179 38 N C 0.945 176.489 175.510 0.056 0.000 1.016 38 N CA 0.610 53.627 53.050 -0.055 0.000 0.876 38 N CB -0.399 38.060 38.487 -0.047 0.000 0.979 38 N HN 0.361 nan 8.380 nan 0.000 0.432 39 A N -0.110 122.747 122.820 0.062 0.000 2.366 39 A HA 0.590 4.909 4.320 -0.002 0.000 0.250 39 A C 0.592 178.217 177.584 0.068 0.000 1.099 39 A CA 0.278 52.346 52.037 0.052 0.000 0.794 39 A CB -0.211 18.719 19.000 -0.117 0.000 1.056 39 A HN 0.459 nan 8.150 nan 0.000 0.499 40 G N 0.302 109.141 108.800 0.065 0.000 2.182 40 G HA2 0.519 4.478 3.960 -0.002 0.000 0.293 40 G HA3 0.519 4.478 3.960 -0.002 0.000 0.293 40 G C -1.050 173.928 174.900 0.130 0.000 1.409 40 G CA -0.503 44.570 45.100 -0.045 0.000 1.153 40 G HN 0.848 nan 8.290 nan 0.000 0.586 41 H N 1.393 120.383 119.070 -0.133 0.000 2.504 41 H HA 0.439 4.994 4.556 -0.002 0.000 0.322 41 H C -0.319 174.966 175.328 -0.073 0.000 1.055 41 H CA -0.797 55.210 56.048 -0.068 0.000 1.231 41 H CB 1.898 31.636 29.762 -0.041 0.000 1.417 41 H HN 0.274 nan 8.280 nan 0.000 0.472 42 T N 5.197 119.800 114.554 0.082 0.000 2.728 42 T HA 0.199 4.548 4.350 -0.002 0.000 0.296 42 T C -0.043 174.682 174.700 0.042 0.000 0.940 42 T CA -0.694 61.433 62.100 0.044 0.000 1.013 42 T CB 0.248 69.144 68.868 0.046 0.000 0.912 42 T HN 0.114 nan 8.240 nan 0.000 0.484 43 L N 3.901 125.145 121.223 0.035 0.000 2.322 43 L HA 0.661 5.000 4.340 -0.002 0.000 0.279 43 L C -0.223 176.666 176.870 0.032 0.000 1.036 43 L CA -0.612 54.248 54.840 0.033 0.000 0.807 43 L CB 1.851 43.929 42.059 0.032 0.000 1.226 43 L HN 0.391 nan 8.230 nan 0.000 0.433 44 V N 4.541 124.474 119.914 0.032 0.000 2.488 44 V HA 0.446 4.564 4.120 -0.002 0.000 0.293 44 V C -0.893 175.219 176.094 0.030 0.000 1.027 44 V CA -0.347 61.974 62.300 0.035 0.000 0.862 44 V CB 1.762 33.612 31.823 0.045 0.000 1.008 44 V HN 0.448 nan 8.190 nan 0.000 0.428 45 I N 4.891 125.478 120.570 0.027 0.000 2.382 45 I HA 0.523 4.692 4.170 -0.002 0.000 0.286 45 I C 0.403 176.534 176.117 0.025 0.000 1.002 45 I CA -0.287 61.027 61.300 0.023 0.000 1.135 45 I CB 1.376 39.388 38.000 0.020 0.000 1.288 45 I HN 0.594 nan 8.210 nan 0.000 0.448 46 N N 5.176 123.892 118.700 0.026 0.000 2.716 46 N HA -0.209 4.530 4.740 -0.002 0.000 0.250 46 N C 1.068 176.598 175.510 0.034 0.000 1.033 46 N CA 1.427 54.494 53.050 0.029 0.000 0.727 46 N CB -1.161 37.340 38.487 0.022 0.000 0.950 46 N HN 1.154 nan 8.380 nan 0.000 0.541 47 G N -1.206 107.619 108.800 0.041 0.000 2.241 47 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.244 47 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.244 47 G C -0.180 174.741 174.900 0.035 0.000 0.998 47 G CA 0.371 45.497 45.100 0.044 0.000 0.621 47 G HN 0.625 nan 8.290 nan 0.000 0.519 48 E N 1.049 121.266 120.200 0.030 0.000 2.152 48 E HA 0.450 4.798 4.350 -0.002 0.000 0.285 48 E C 0.184 176.800 176.600 0.027 0.000 1.043 48 E CA -0.525 55.890 56.400 0.025 0.000 0.839 48 E CB 0.378 30.090 29.700 0.020 0.000 1.069 48 E HN 0.350 nan 8.360 nan 0.000 0.399 49 K N 2.839 123.255 120.400 0.027 0.000 2.172 49 K HA 0.253 4.572 4.320 -0.002 0.000 0.276 49 K C -1.147 175.467 176.600 0.023 0.000 1.013 49 K CA -0.174 56.130 56.287 0.028 0.000 0.913 49 K CB 1.308 33.827 32.500 0.031 0.000 1.055 49 K HN 0.306 nan 8.250 nan 0.000 0.461 50 T N 2.710 117.276 114.554 0.020 0.000 2.881 50 T HA 0.337 4.686 4.350 -0.002 0.000 0.290 50 T C -1.381 173.318 174.700 -0.001 0.000 1.000 50 T CA -0.667 61.440 62.100 0.012 0.000 0.978 50 T CB 1.563 70.438 68.868 0.012 0.000 0.997 50 T HN 0.287 nan 8.240 nan 0.000 0.443 51 V N 4.850 124.749 119.914 -0.024 0.000 2.378 51 V HA 0.480 4.599 4.120 -0.002 0.000 0.288 51 V C -0.345 175.629 176.094 -0.200 0.000 1.016 51 V CA -0.725 61.517 62.300 -0.096 0.000 0.840 51 V CB 1.135 32.909 31.823 -0.080 0.000 0.994 51 V HN 0.705 nan 8.190 nan 0.000 0.431 52 L N 4.239 125.326 121.223 -0.227 0.000 2.334 52 L HA 0.600 4.939 4.340 -0.002 0.000 0.275 52 L C 0.485 177.062 176.870 -0.489 0.000 1.036 52 L CA -0.423 54.273 54.840 -0.240 0.000 0.807 52 L CB 1.562 43.560 42.059 -0.101 0.000 1.231 52 L HN 0.703 nan 8.230 nan 0.000 0.438 53 H N 0.796 119.815 119.070 -0.085 0.000 2.249 53 H HA 0.118 4.673 4.556 -0.002 0.000 0.261 53 H C 1.018 176.278 175.328 -0.113 0.000 0.976 53 H CA 0.185 56.174 56.048 -0.099 0.000 1.322 53 H CB 0.394 30.162 29.762 0.009 0.000 1.418 53 H HN 0.442 nan 8.280 nan 0.000 0.561 54 L N 0.459 121.731 121.223 0.082 0.000 2.357 54 L HA 0.331 4.670 4.340 -0.002 0.000 0.211 54 L C 0.019 176.886 176.870 -0.005 0.000 1.075 54 L CA 0.749 55.604 54.840 0.025 0.000 0.830 54 L CB 0.244 42.309 42.059 0.010 0.000 0.996 54 L HN 0.108 nan 8.230 nan 0.000 0.467 55 I N 2.455 123.022 120.570 -0.005 0.000 2.533 55 I HA 0.137 4.306 4.170 -0.002 0.000 0.284 55 I C -1.840 174.279 176.117 0.004 0.000 1.109 55 I CA -1.745 59.555 61.300 0.001 0.000 1.412 55 I CB 0.379 38.382 38.000 0.005 0.000 1.396 55 I HN 0.075 nan 8.210 nan 0.000 0.543 56 P HA 0.013 nan 4.420 nan 0.000 0.268 56 P C 0.340 177.672 177.300 0.054 0.000 1.208 56 P CA 0.073 63.202 63.100 0.049 0.000 0.777 56 P CB 0.520 32.259 31.700 0.064 0.000 0.875 57 S N 1.216 116.966 115.700 0.084 0.000 2.547 57 S HA -0.040 4.429 4.470 -0.002 0.000 0.235 57 S C 1.819 176.457 174.600 0.063 0.000 0.980 57 S CA 1.194 59.443 58.200 0.082 0.000 0.941 57 S CB -0.788 62.483 63.200 0.120 0.000 0.763 57 S HN 0.743 nan 8.310 nan 0.000 0.532 58 G N 0.470 109.306 108.800 0.059 0.000 3.042 58 G HA2 0.048 4.007 3.960 -0.002 0.000 0.212 58 G HA3 0.048 4.007 3.960 -0.002 0.000 0.212 58 G C 1.033 175.952 174.900 0.031 0.000 1.166 58 G CA -0.274 44.855 45.100 0.048 0.000 0.767 58 G HN 0.436 nan 8.290 nan 0.000 0.546 59 I N 0.879 121.468 120.570 0.031 0.000 2.502 59 I HA -0.101 4.068 4.170 -0.002 0.000 0.258 59 I C 2.140 178.266 176.117 0.014 0.000 1.172 59 I CA 1.022 62.335 61.300 0.021 0.000 1.430 59 I CB 0.133 38.144 38.000 0.020 0.000 1.086 59 I HN 0.155 nan 8.210 nan 0.000 0.440 60 L N 0.112 121.345 121.223 0.017 0.000 2.592 60 L HA 0.124 4.463 4.340 -0.002 0.000 0.227 60 L C 0.528 177.403 176.870 0.007 0.000 1.127 60 L CA -0.005 54.842 54.840 0.012 0.000 0.884 60 L CB -0.460 41.608 42.059 0.015 0.000 1.065 60 L HN 0.019 nan 8.230 nan 0.000 0.457 61 R N 1.043 121.547 120.500 0.006 0.000 2.246 61 R HA 0.130 4.468 4.340 -0.002 0.000 0.332 61 R C 0.689 176.981 176.300 -0.015 0.000 0.974 61 R CA -0.243 55.855 56.100 -0.003 0.000 0.837 61 R CB 1.151 31.452 30.300 0.001 0.000 1.145 61 R HN 0.075 nan 8.270 nan 0.000 0.467 62 E N 2.519 122.707 120.200 -0.018 0.000 2.333 62 E HA -0.251 4.098 4.350 -0.002 0.000 0.198 62 E C 0.881 177.455 176.600 -0.044 0.000 1.007 62 E CA 1.895 58.280 56.400 -0.026 0.000 0.845 62 E CB -0.149 29.538 29.700 -0.022 0.000 0.766 62 E HN 0.756 nan 8.360 nan 0.000 0.507 63 N N -0.099 118.570 118.700 -0.052 0.000 2.515 63 N HA -0.022 4.717 4.740 -0.002 0.000 0.185 63 N C -0.352 175.092 175.510 -0.110 0.000 1.109 63 N CA 0.321 53.323 53.050 -0.080 0.000 0.903 63 N CB 0.411 38.851 38.487 -0.079 0.000 0.969 63 N HN 0.018 nan 8.380 nan 0.000 0.450 64 V N 0.448 120.311 119.914 -0.085 0.000 2.547 64 V HA 0.305 4.424 4.120 -0.002 0.000 0.299 64 V C -0.084 175.958 176.094 -0.086 0.000 1.040 64 V CA -0.806 61.433 62.300 -0.103 0.000 0.913 64 V CB 1.687 33.487 31.823 -0.039 0.000 0.992 64 V HN 0.148 nan 8.190 nan 0.000 0.449 65 T N 3.222 117.699 114.554 -0.128 0.000 2.733 65 T HA 0.287 4.636 4.350 -0.002 0.000 0.294 65 T C 0.143 174.889 174.700 0.077 0.000 0.956 65 T CA -0.112 61.973 62.100 -0.024 0.000 0.987 65 T CB 0.859 69.721 68.868 -0.010 0.000 0.920 65 T HN 0.637 nan 8.240 nan 0.000 0.470 66 S N 3.577 119.318 115.700 0.068 0.000 2.513 66 S HA 0.517 4.986 4.470 -0.002 0.000 0.276 66 S C 0.010 174.666 174.600 0.092 0.000 1.254 66 S CA -0.622 57.624 58.200 0.077 0.000 1.053 66 S CB 0.170 63.401 63.200 0.051 0.000 0.958 66 S HN 0.512 nan 8.310 nan 0.000 0.491 67 I N 3.371 123.998 120.570 0.095 0.000 2.466 67 I HA 0.418 4.587 4.170 -0.002 0.000 0.289 67 I C -0.649 175.517 176.117 0.082 0.000 1.026 67 I CA -0.518 60.833 61.300 0.085 0.000 1.078 67 I CB 1.668 39.714 38.000 0.076 0.000 1.249 67 I HN 0.454 nan 8.210 nan 0.000 0.429 68 I N 5.429 126.042 120.570 0.072 0.000 2.287 68 I HA 0.271 4.440 4.170 -0.002 0.000 0.290 68 I C 1.007 177.177 176.117 0.089 0.000 1.069 68 I CA -0.056 61.287 61.300 0.072 0.000 1.237 68 I CB 0.823 38.850 38.000 0.046 0.000 1.418 68 I HN 0.688 nan 8.210 nan 0.000 0.481 69 G N 4.641 113.517 108.800 0.126 0.000 2.572 69 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.261 69 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.261 69 G C 1.105 176.085 174.900 0.133 0.000 1.197 69 G CA -0.546 44.643 45.100 0.148 0.000 0.870 69 G HN 0.801 nan 8.290 nan 0.000 0.548 70 N N 0.241 119.018 118.700 0.128 0.000 2.417 70 N HA -0.137 4.602 4.740 -0.002 0.000 0.187 70 N C 1.806 177.396 175.510 0.132 0.000 1.027 70 N CA 1.371 54.489 53.050 0.113 0.000 0.891 70 N CB -0.217 38.334 38.487 0.107 0.000 0.956 70 N HN 0.508 nan 8.380 nan 0.000 0.442 71 G N 0.699 109.605 108.800 0.176 0.000 2.572 71 G HA2 0.060 4.019 3.960 -0.002 0.000 0.216 71 G HA3 0.060 4.019 3.960 -0.002 0.000 0.216 71 G C 0.575 175.602 174.900 0.212 0.000 1.133 71 G CA -0.058 45.174 45.100 0.221 0.000 0.791 71 G HN 0.203 nan 8.290 nan 0.000 0.538 72 V N 1.776 121.773 119.914 0.138 0.000 2.555 72 V HA 0.242 4.361 4.120 -0.002 0.000 0.286 72 V C 0.545 176.630 176.094 -0.015 0.000 1.044 72 V CA -0.799 61.550 62.300 0.082 0.000 1.026 72 V CB 1.357 33.219 31.823 0.065 0.000 0.981 72 V HN 0.206 nan 8.190 nan 0.000 0.480 73 V N 4.931 124.780 119.914 -0.109 0.000 2.389 73 V HA 0.515 4.634 4.120 -0.002 0.000 0.264 73 V C -0.406 175.638 176.094 -0.083 0.000 1.049 73 V CA -0.598 61.562 62.300 -0.234 0.000 0.932 73 V CB 1.000 32.508 31.823 -0.525 0.000 1.011 73 V HN 0.633 nan 8.190 nan 0.000 0.475 74 L N 4.886 126.070 121.223 -0.066 0.000 2.265 74 L HA 0.636 4.975 4.340 -0.002 0.000 0.289 74 L C 0.292 177.125 176.870 -0.061 0.000 1.033 74 L CA -0.051 54.761 54.840 -0.047 0.000 0.814 74 L CB 1.170 43.208 42.059 -0.036 0.000 1.203 74 L HN 0.836 nan 8.230 nan 0.000 0.423 75 S N 6.759 122.391 115.700 -0.112 0.000 2.411 75 S HA 0.470 4.939 4.470 -0.002 0.000 0.294 75 S C -1.701 172.796 174.600 -0.171 0.000 1.115 75 S CA -1.146 56.956 58.200 -0.163 0.000 1.071 75 S CB 0.812 63.796 63.200 -0.360 0.000 0.967 75 S HN 0.662 nan 8.310 nan 0.000 0.488 76 P HA -0.094 nan 4.420 nan 0.000 0.215 76 P C 1.406 178.639 177.300 -0.112 0.000 1.153 76 P CA 1.490 64.528 63.100 -0.104 0.000 0.853 76 P CB 0.074 31.721 31.700 -0.087 0.000 0.788 77 A N 0.052 122.803 122.820 -0.115 0.000 1.858 77 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 77 A C 2.358 179.856 177.584 -0.142 0.000 1.190 77 A CA 2.318 54.291 52.037 -0.107 0.000 0.617 77 A CB -1.691 17.254 19.000 -0.091 0.000 0.827 77 A HN 0.190 nan 8.150 nan 0.000 0.443 78 A N -0.616 122.060 122.820 -0.241 0.000 1.883 78 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 78 A C 2.151 179.625 177.584 -0.184 0.000 1.186 78 A CA 1.871 53.722 52.037 -0.310 0.000 0.624 78 A CB -0.701 17.857 19.000 -0.737 0.000 0.822 78 A HN 0.670 nan 8.150 nan 0.000 0.444 79 L N -0.793 120.334 121.223 -0.161 0.000 1.989 79 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 79 L C 2.424 179.254 176.870 -0.067 0.000 1.071 79 L CA 2.165 56.948 54.840 -0.094 0.000 0.749 79 L CB -0.574 41.435 42.059 -0.083 0.000 0.890 79 L HN 0.320 nan 8.230 nan 0.000 0.431 80 M N -0.436 119.121 119.600 -0.071 0.000 2.108 80 M HA -0.250 4.229 4.480 -0.002 0.000 0.261 80 M C 2.287 178.562 176.300 -0.042 0.000 1.066 80 M CA 1.800 57.068 55.300 -0.053 0.000 1.107 80 M CB -1.309 31.257 32.600 -0.056 0.000 1.356 80 M HN 0.357 nan 8.290 nan 0.000 0.406 81 K N 0.552 120.923 120.400 -0.049 0.000 2.057 81 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 81 K C 1.760 178.352 176.600 -0.013 0.000 1.049 81 K CA 1.566 57.833 56.287 -0.033 0.000 0.931 81 K CB 0.029 32.503 32.500 -0.042 0.000 0.714 81 K HN 0.400 nan 8.250 nan 0.000 0.440 82 E N 0.177 120.371 120.200 -0.010 0.000 2.107 82 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 82 E C 2.152 178.755 176.600 0.005 0.000 0.982 82 E CA 1.192 57.601 56.400 0.015 0.000 0.809 82 E CB -0.036 29.682 29.700 0.030 0.000 0.756 82 E HN 0.367 nan 8.360 nan 0.000 0.459 83 M N 0.759 120.355 119.600 -0.008 0.000 2.065 83 M HA -0.181 4.298 4.480 -0.002 0.000 0.259 83 M C 2.428 178.724 176.300 -0.006 0.000 1.069 83 M CA 1.268 56.563 55.300 -0.008 0.000 1.110 83 M CB -0.233 32.358 32.600 -0.016 0.000 1.328 83 M HN -0.100 nan 8.290 nan 0.000 0.405 84 K N 0.978 121.373 120.400 -0.009 0.000 2.032 84 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 84 K C 1.617 178.217 176.600 -0.001 0.000 1.048 84 K CA 1.788 58.071 56.287 -0.007 0.000 0.927 84 K CB -0.329 32.165 32.500 -0.010 0.000 0.712 84 K HN 0.457 nan 8.250 nan 0.000 0.441 85 E N 0.241 120.443 120.200 0.003 0.000 2.077 85 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 85 E C 2.156 178.762 176.600 0.010 0.000 0.989 85 E CA 1.172 57.578 56.400 0.009 0.000 0.800 85 E CB -0.056 29.655 29.700 0.019 0.000 0.746 85 E HN 0.256 nan 8.360 nan 0.000 0.452 86 L N 0.513 121.741 121.223 0.009 0.000 2.131 86 L HA -0.096 4.243 4.340 -0.002 0.000 0.206 86 L C 2.261 179.134 176.870 0.005 0.000 1.087 86 L CA 0.862 55.706 54.840 0.008 0.000 0.767 86 L CB -0.327 41.737 42.059 0.008 0.000 0.917 86 L HN 0.069 nan 8.230 nan 0.000 0.441 87 E N 0.412 120.613 120.200 0.002 0.000 2.077 87 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 87 E C 1.657 178.258 176.600 0.001 0.000 0.989 87 E CA 1.319 57.720 56.400 0.000 0.000 0.800 87 E CB -0.050 29.649 29.700 -0.002 0.000 0.746 87 E HN 0.385 nan 8.360 nan 0.000 0.452 88 D N 0.232 120.632 120.400 0.001 0.000 2.265 88 D HA -0.137 4.502 4.640 -0.002 0.000 0.208 88 D C 1.136 177.438 176.300 0.003 0.000 0.977 88 D CA 0.983 54.984 54.000 0.002 0.000 0.871 88 D CB -0.046 40.756 40.800 0.002 0.000 0.925 88 D HN 0.106 nan 8.370 nan 0.000 0.485 89 R N -0.821 119.681 120.500 0.004 0.000 2.426 89 R HA 0.294 4.633 4.340 -0.002 0.000 0.263 89 R C 1.158 177.460 176.300 0.004 0.000 0.961 89 R CA 0.400 56.503 56.100 0.005 0.000 1.086 89 R CB 0.569 30.874 30.300 0.008 0.000 1.186 89 R HN 0.077 nan 8.270 nan 0.000 0.537 90 G N 1.286 110.088 108.800 0.003 0.000 2.179 90 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.260 90 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.260 90 G C 0.047 174.948 174.900 0.001 0.000 0.977 90 G CA -0.293 44.807 45.100 0.001 0.000 0.641 90 G HN 0.221 nan 8.290 nan 0.000 0.533 91 I N 3.055 123.627 120.570 0.002 0.000 2.291 91 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 91 I C -1.467 174.651 176.117 0.001 0.000 1.064 91 I CA -2.425 58.877 61.300 0.002 0.000 1.269 91 I CB 1.295 39.298 38.000 0.005 0.000 1.418 91 I HN -0.095 nan 8.210 nan 0.000 0.485 92 P HA 0.019 nan 4.420 nan 0.000 0.231 92 P C 1.245 178.545 177.300 0.001 0.000 1.756 92 P CA 0.092 63.191 63.100 -0.001 0.000 0.990 92 P CB 0.175 31.874 31.700 -0.002 0.000 1.973 93 V N 2.865 122.780 119.914 0.001 0.000 2.252 93 V HA -0.322 3.797 4.120 -0.002 0.000 0.255 93 V C 2.618 178.715 176.094 0.005 0.000 1.071 93 V CA 2.132 64.433 62.300 0.003 0.000 1.050 93 V CB -1.177 30.647 31.823 0.001 0.000 0.654 93 V HN 0.413 nan 8.190 nan 0.000 0.448 94 R N -0.286 120.216 120.500 0.002 0.000 2.249 94 R HA -0.174 4.165 4.340 -0.002 0.000 0.230 94 R C 2.078 178.383 176.300 0.008 0.000 1.121 94 R CA 1.453 57.555 56.100 0.004 0.000 0.997 94 R CB -0.264 30.037 30.300 0.001 0.000 0.867 94 R HN 0.693 nan 8.270 nan 0.000 0.465 95 E N -0.151 120.053 120.200 0.006 0.000 2.276 95 E HA -0.016 4.332 4.350 -0.002 0.000 0.193 95 E C 1.663 178.268 176.600 0.008 0.000 0.983 95 E CA 0.379 56.783 56.400 0.006 0.000 0.861 95 E CB 0.312 30.012 29.700 0.000 0.000 0.817 95 E HN 0.282 nan 8.360 nan 0.000 0.485 96 R N 0.094 120.599 120.500 0.008 0.000 2.265 96 R HA 0.182 4.521 4.340 -0.002 0.000 0.194 96 R C 0.293 176.608 176.300 0.025 0.000 0.931 96 R CA -0.081 56.025 56.100 0.010 0.000 1.032 96 R CB 0.348 30.651 30.300 0.004 0.000 0.980 96 R HN -0.009 nan 8.270 nan 0.000 0.497 97 L N 1.243 122.482 121.223 0.027 0.000 2.309 97 L HA 0.465 4.804 4.340 -0.002 0.000 0.282 97 L C -1.085 175.811 176.870 0.042 0.000 1.036 97 L CA -0.381 54.480 54.840 0.036 0.000 0.806 97 L CB 1.163 43.236 42.059 0.024 0.000 1.220 97 L HN -0.097 nan 8.230 nan 0.000 0.429 98 L N 5.135 126.392 121.223 0.056 0.000 2.333 98 L HA 0.697 5.036 4.340 -0.002 0.000 0.263 98 L C -1.105 175.798 176.870 0.055 0.000 1.014 98 L CA -0.955 53.921 54.840 0.060 0.000 0.820 98 L CB 2.111 44.216 42.059 0.078 0.000 1.352 98 L HN 0.648 nan 8.230 nan 0.000 0.421 99 L N -1.402 119.854 121.223 0.055 0.000 2.502 99 L HA 0.710 5.048 4.340 -0.002 0.000 0.253 99 L C -0.488 176.421 176.870 0.064 0.000 1.070 99 L CA -0.603 54.268 54.840 0.052 0.000 0.871 99 L CB 1.752 43.830 42.059 0.032 0.000 1.487 99 L HN 0.367 nan 8.230 nan 0.000 0.408 100 S N -0.693 115.046 115.700 0.066 0.000 2.480 100 S HA 0.292 4.761 4.470 -0.002 0.000 0.286 100 S C 0.806 175.454 174.600 0.081 0.000 1.180 100 S CA -0.066 58.181 58.200 0.078 0.000 1.075 100 S CB 0.755 64.005 63.200 0.082 0.000 0.996 100 S HN 0.886 nan 8.310 nan 0.000 0.487 101 E N 3.717 123.986 120.200 0.114 0.000 2.409 101 E HA -0.050 4.299 4.350 -0.002 0.000 0.198 101 E C 1.283 177.948 176.600 0.109 0.000 1.024 101 E CA 0.937 57.421 56.400 0.139 0.000 0.861 101 E CB -0.123 29.733 29.700 0.259 0.000 0.788 101 E HN 0.589 nan 8.360 nan 0.000 0.521 102 A N 0.778 123.654 122.820 0.094 0.000 2.251 102 A HA 0.120 4.439 4.320 -0.002 0.000 0.209 102 A C 0.883 178.508 177.584 0.069 0.000 1.187 102 A CA -0.294 51.793 52.037 0.084 0.000 0.823 102 A CB -0.179 18.872 19.000 0.084 0.000 0.846 102 A HN 0.360 nan 8.150 nan 0.000 0.486 103 C N 1.945 121.279 119.300 0.056 0.000 2.648 103 C HA 0.330 4.789 4.460 -0.002 0.000 0.415 103 C C -2.045 172.954 174.990 0.015 0.000 1.366 103 C CA -0.843 58.194 59.018 0.032 0.000 1.756 103 C CB -0.114 27.639 27.740 0.021 0.000 2.549 103 C HN 0.374 nan 8.230 nan 0.000 0.597 104 P HA 0.319 nan 4.420 nan 0.000 0.272 104 P C -0.781 176.504 177.300 -0.025 0.000 1.240 104 P CA -0.098 62.989 63.100 -0.022 0.000 0.791 104 P CB 0.437 32.074 31.700 -0.104 0.000 0.978 105 L N 1.742 122.985 121.223 0.033 0.000 2.317 105 L HA 0.480 4.819 4.340 -0.002 0.000 0.281 105 L C 0.155 177.063 176.870 0.064 0.000 1.024 105 L CA -0.598 54.271 54.840 0.048 0.000 0.810 105 L CB 0.886 43.016 42.059 0.119 0.000 1.240 105 L HN 0.181 nan 8.230 nan 0.000 0.427 106 I N 4.301 124.890 120.570 0.032 0.000 2.312 106 I HA 0.357 4.526 4.170 -0.002 0.000 0.290 106 I C -0.265 175.890 176.117 0.064 0.000 1.008 106 I CA -0.242 61.122 61.300 0.108 0.000 1.226 106 I CB 1.008 39.044 38.000 0.058 0.000 1.371 106 I HN 0.402 nan 8.210 nan 0.000 0.468 107 L N 4.683 125.870 121.223 -0.061 0.000 2.304 107 L HA 0.435 4.774 4.340 -0.002 0.000 0.268 107 L C 0.904 177.523 176.870 -0.418 0.000 1.010 107 L CA -0.804 53.832 54.840 -0.340 0.000 0.813 107 L CB 1.108 42.877 42.059 -0.483 0.000 1.315 107 L HN 0.420 nan 8.230 nan 0.000 0.445 108 D N -0.261 120.005 120.400 -0.224 0.000 2.158 108 D HA -0.236 4.403 4.640 -0.002 0.000 0.197 108 D C 1.800 178.024 176.300 -0.126 0.000 0.995 108 D CA 1.890 55.824 54.000 -0.110 0.000 0.846 108 D CB -0.218 40.576 40.800 -0.009 0.000 0.941 108 D HN 0.631 nan 8.370 nan 0.000 0.456 109 Y N -0.737 119.492 120.300 -0.118 0.000 2.274 109 Y HA -0.096 4.453 4.550 -0.002 0.000 0.290 109 Y C 2.136 177.923 175.900 -0.189 0.000 1.145 109 Y CA 1.234 59.242 58.100 -0.154 0.000 1.203 109 Y CB -1.292 37.081 38.460 -0.145 0.000 0.984 109 Y HN 0.182 nan 8.280 nan 0.000 0.533 110 H N -0.115 118.759 119.070 -0.326 0.000 2.387 110 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 110 H C 2.164 177.415 175.328 -0.128 0.000 1.090 110 H CA 1.417 57.335 56.048 -0.216 0.000 1.332 110 H CB -0.017 29.594 29.762 -0.252 0.000 1.386 110 H HN 0.276 nan 8.280 nan 0.000 0.516 111 V N 0.746 120.654 119.914 -0.009 0.000 2.358 111 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 111 V C 2.605 178.682 176.094 -0.028 0.000 1.047 111 V CA 1.517 63.807 62.300 -0.017 0.000 1.035 111 V CB -0.833 30.980 31.823 -0.016 0.000 0.658 111 V HN 0.556 nan 8.190 nan 0.000 0.452 112 A N -0.101 122.705 122.820 -0.022 0.000 1.933 112 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 112 A C 2.213 179.754 177.584 -0.071 0.000 1.175 112 A CA 1.841 53.862 52.037 -0.025 0.000 0.628 112 A CB -0.511 18.498 19.000 0.015 0.000 0.814 112 A HN 0.509 nan 8.150 nan 0.000 0.444 113 L N -0.763 120.423 121.223 -0.061 0.000 2.027 113 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 113 L C 2.445 179.235 176.870 -0.134 0.000 1.074 113 L CA 1.489 56.261 54.840 -0.113 0.000 0.745 113 L CB -0.557 41.476 42.059 -0.043 0.000 0.898 113 L HN 0.347 nan 8.230 nan 0.000 0.433 114 D N 0.457 120.816 120.400 -0.068 0.000 2.123 114 D HA -0.201 4.437 4.640 -0.002 0.000 0.196 114 D C 1.817 178.066 176.300 -0.086 0.000 0.992 114 D CA 1.647 55.610 54.000 -0.061 0.000 0.833 114 D CB -0.108 40.668 40.800 -0.039 0.000 0.954 114 D HN 0.356 nan 8.370 nan 0.000 0.455 115 N N -0.226 118.420 118.700 -0.090 0.000 2.106 115 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 115 N C 1.886 177.317 175.510 -0.131 0.000 1.029 115 N CA 1.137 54.135 53.050 -0.086 0.000 0.848 115 N CB -0.117 38.331 38.487 -0.065 0.000 1.007 115 N HN 0.157 nan 8.380 nan 0.000 0.423 116 A N 2.456 125.136 122.820 -0.234 0.000 1.851 116 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 116 A C 2.121 179.467 177.584 -0.396 0.000 1.195 116 A CA 1.299 53.082 52.037 -0.423 0.000 0.622 116 A CB -0.481 17.986 19.000 -0.888 0.000 0.831 116 A HN 0.188 nan 8.150 nan 0.000 0.444 117 R N -0.523 119.748 120.500 -0.383 0.000 2.096 117 R HA -0.210 4.129 4.340 -0.002 0.000 0.240 117 R C 2.048 178.333 176.300 -0.026 0.000 1.139 117 R CA 1.733 57.767 56.100 -0.109 0.000 0.952 117 R CB -0.834 29.446 30.300 -0.032 0.000 0.854 117 R HN 0.633 nan 8.270 nan 0.000 0.436 118 E N 1.245 121.416 120.200 -0.050 0.000 2.070 118 E HA -0.219 4.130 4.350 -0.002 0.000 0.197 118 E C 1.915 178.515 176.600 -0.001 0.000 1.004 118 E CA 1.805 58.194 56.400 -0.018 0.000 0.805 118 E CB -0.093 29.591 29.700 -0.026 0.000 0.744 118 E HN 0.187 nan 8.360 nan 0.000 0.451 119 K N -0.002 120.388 120.400 -0.016 0.000 1.991 119 K HA -0.122 4.197 4.320 -0.002 0.000 0.212 119 K C 1.995 178.620 176.600 0.043 0.000 1.049 119 K CA 1.820 58.110 56.287 0.006 0.000 0.932 119 K CB -0.715 31.781 32.500 -0.006 0.000 0.717 119 K HN 0.144 nan 8.250 nan 0.000 0.441 120 A N 1.158 124.029 122.820 0.084 0.000 1.958 120 A HA -0.239 4.080 4.320 -0.002 0.000 0.221 120 A C 2.059 179.702 177.584 0.098 0.000 1.178 120 A CA 2.029 54.153 52.037 0.144 0.000 0.642 120 A CB -0.668 18.520 19.000 0.313 0.000 0.816 120 A HN 0.431 nan 8.150 nan 0.000 0.453 121 R N -0.835 119.711 120.500 0.077 0.000 2.293 121 R HA 0.076 4.415 4.340 -0.002 0.000 0.219 121 R C 1.717 178.048 176.300 0.051 0.000 1.091 121 R CA 0.376 56.512 56.100 0.059 0.000 1.004 121 R CB -0.653 29.674 30.300 0.044 0.000 0.865 121 R HN 0.680 nan 8.270 nan 0.000 0.469 122 G N 0.832 109.658 108.800 0.044 0.000 2.672 122 G HA2 -0.479 3.480 3.960 -0.002 0.000 0.324 122 G HA3 -0.479 3.480 3.960 -0.002 0.000 0.324 122 G C 1.021 175.943 174.900 0.035 0.000 1.286 122 G CA 0.912 46.033 45.100 0.035 0.000 1.004 122 G HN 0.395 nan 8.290 nan 0.000 0.548 123 A N 0.464 123.304 122.820 0.033 0.000 1.948 123 A HA -0.027 4.292 4.320 -0.002 0.000 0.220 123 A C 2.048 179.662 177.584 0.050 0.000 1.177 123 A CA 2.858 54.915 52.037 0.032 0.000 0.636 123 A CB -0.515 18.501 19.000 0.027 0.000 0.815 123 A HN 1.437 nan 8.150 nan 0.000 0.449 124 K N 0.261 120.703 120.400 0.069 0.000 2.745 124 K HA 0.523 4.842 4.320 -0.002 0.000 0.223 124 K C 0.203 176.884 176.600 0.134 0.000 1.057 124 K CA 0.228 56.586 56.287 0.118 0.000 1.217 124 K CB -0.363 32.204 32.500 0.111 0.000 0.993 124 K HN 0.242 nan 8.250 nan 0.000 0.478 125 A N 1.361 124.239 122.820 0.096 0.000 2.492 125 A HA 0.132 4.451 4.320 -0.002 0.000 0.254 125 A C 1.092 178.759 177.584 0.139 0.000 1.091 125 A CA -0.452 51.634 52.037 0.081 0.000 0.768 125 A CB -0.178 18.849 19.000 0.046 0.000 1.028 125 A HN 0.563 nan 8.150 nan 0.000 0.498 126 I N 2.018 122.653 120.570 0.108 0.000 2.264 126 I HA -0.166 4.002 4.170 -0.002 0.000 0.248 126 I C 1.790 177.982 176.117 0.125 0.000 1.111 126 I CA 1.691 63.082 61.300 0.152 0.000 1.382 126 I CB -0.312 37.693 38.000 0.008 0.000 1.060 126 I HN 1.007 nan 8.210 nan 0.000 0.418 127 G N 1.932 110.765 108.800 0.056 0.000 2.255 127 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.239 127 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.239 127 G C 0.354 175.260 174.900 0.010 0.000 1.083 127 G CA 0.185 45.299 45.100 0.023 0.000 0.826 127 G HN 0.485 nan 8.290 nan 0.000 0.493 128 T N -2.467 112.090 114.554 0.003 0.000 2.802 128 T HA 0.465 4.814 4.350 -0.002 0.000 0.305 128 T C 1.927 176.614 174.700 -0.021 0.000 1.053 128 T CA 1.078 63.172 62.100 -0.009 0.000 1.058 128 T CB 1.118 69.975 68.868 -0.018 0.000 0.988 128 T HN 1.329 nan 8.240 nan 0.000 0.539 129 T N -2.158 112.376 114.554 -0.033 0.000 3.163 129 T HA 0.249 4.598 4.350 -0.002 0.000 0.260 129 T C 1.744 176.401 174.700 -0.071 0.000 1.156 129 T CA 0.412 62.482 62.100 -0.049 0.000 1.072 129 T CB -1.177 67.654 68.868 -0.062 0.000 0.937 129 T HN 1.857 nan 8.240 nan 0.000 0.528 130 G N 1.041 109.802 108.800 -0.064 0.000 2.168 130 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 130 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 130 G C 0.089 174.934 174.900 -0.092 0.000 0.997 130 G CA 0.121 45.182 45.100 -0.065 0.000 0.708 130 G HN 0.685 nan 8.290 nan 0.000 0.520 131 R N -0.792 119.619 120.500 -0.149 0.000 2.691 131 R HA 0.629 4.968 4.340 -0.002 0.000 0.259 131 R C 1.298 177.523 176.300 -0.126 0.000 1.048 131 R CA 0.076 56.039 56.100 -0.229 0.000 1.086 131 R CB 0.834 30.784 30.300 -0.584 0.000 1.166 131 R HN 0.291 nan 8.270 nan 0.000 0.526 132 G N 1.562 110.322 108.800 -0.068 0.000 3.530 132 G HA2 0.067 4.026 3.960 -0.002 0.000 0.269 132 G HA3 0.067 4.026 3.960 -0.002 0.000 0.269 132 G C 0.799 175.649 174.900 -0.083 0.000 1.314 132 G CA -0.211 44.871 45.100 -0.029 0.000 1.441 132 G HN 0.332 nan 8.290 nan 0.000 0.595 133 I N 1.857 122.382 120.570 -0.075 0.000 2.053 133 I HA -0.182 3.986 4.170 -0.002 0.000 0.236 133 I C 2.877 179.034 176.117 0.066 0.000 1.038 133 I CA 1.866 63.155 61.300 -0.019 0.000 1.304 133 I CB -1.530 36.498 38.000 0.047 0.000 1.023 133 I HN 0.270 nan 8.210 nan 0.000 0.395 134 G N 1.870 110.724 108.800 0.089 0.000 2.491 134 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.218 134 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.218 134 G C -0.424 174.524 174.900 0.080 0.000 1.180 134 G CA 0.886 46.061 45.100 0.125 0.000 0.774 134 G HN 0.317 nan 8.290 nan 0.000 0.562 135 P HA -0.076 nan 4.420 nan 0.000 0.216 135 P C 2.202 179.384 177.300 -0.195 0.000 1.153 135 P CA 2.060 65.162 63.100 0.003 0.000 0.858 135 P CB -0.158 31.580 31.700 0.064 0.000 0.789 136 A N -1.868 120.644 122.820 -0.514 0.000 1.933 136 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 136 A C 2.055 179.442 177.584 -0.328 0.000 1.175 136 A CA 1.405 52.981 52.037 -0.768 0.000 0.628 136 A CB -1.854 16.713 19.000 -0.723 0.000 0.814 136 A HN 0.185 nan 8.150 nan 0.000 0.444 137 Y N 0.247 120.478 120.300 -0.115 0.000 2.314 137 Y HA -0.149 4.400 4.550 -0.002 0.000 0.293 137 Y C 2.516 178.421 175.900 0.008 0.000 1.129 137 Y CA 1.452 59.534 58.100 -0.030 0.000 1.201 137 Y CB -0.047 38.407 38.460 -0.010 0.000 0.999 137 Y HN 0.447 nan 8.280 nan 0.000 0.541 138 E N 0.093 120.391 120.200 0.164 0.000 2.051 138 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 138 E C 1.489 178.181 176.600 0.154 0.000 0.991 138 E CA 1.447 57.939 56.400 0.154 0.000 0.799 138 E CB -0.184 29.614 29.700 0.164 0.000 0.748 138 E HN 0.434 nan 8.360 nan 0.000 0.449 139 D N 0.714 121.212 120.400 0.163 0.000 2.123 139 D HA -0.178 4.461 4.640 -0.002 0.000 0.196 139 D C 1.788 178.162 176.300 0.123 0.000 0.992 139 D CA 1.102 55.222 54.000 0.199 0.000 0.833 139 D CB -0.173 40.823 40.800 0.327 0.000 0.954 139 D HN 0.100 nan 8.370 nan 0.000 0.455 140 K N 0.677 121.131 120.400 0.089 0.000 1.991 140 K HA -0.138 4.181 4.320 -0.002 0.000 0.212 140 K C 2.023 178.677 176.600 0.090 0.000 1.049 140 K CA 1.180 57.516 56.287 0.081 0.000 0.932 140 K CB -0.478 32.072 32.500 0.084 0.000 0.717 140 K HN -0.058 nan 8.250 nan 0.000 0.441 141 V N 1.283 121.263 119.914 0.109 0.000 2.469 141 V HA -0.217 3.902 4.120 -0.002 0.000 0.251 141 V C 2.332 178.464 176.094 0.063 0.000 1.064 141 V CA 2.007 64.360 62.300 0.088 0.000 1.066 141 V CB -0.452 31.429 31.823 0.097 0.000 0.667 141 V HN 0.583 nan 8.190 nan 0.000 0.461 142 A N -0.796 122.064 122.820 0.067 0.000 2.119 142 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 142 A C 1.433 179.024 177.584 0.012 0.000 1.153 142 A CA 0.927 52.986 52.037 0.036 0.000 0.692 142 A CB -0.238 18.786 19.000 0.040 0.000 0.799 142 A HN 0.617 nan 8.150 nan 0.000 0.458 143 R N -2.344 118.174 120.500 0.029 0.000 3.774 143 R HA -0.196 4.143 4.340 -0.002 0.000 0.320 143 R C 0.983 177.283 176.300 -0.000 0.000 1.175 143 R CA 1.350 57.461 56.100 0.019 0.000 0.849 143 R CB -2.328 27.977 30.300 0.007 0.000 1.365 143 R HN 0.822 nan 8.270 nan 0.000 0.502 144 R N -0.978 119.523 120.500 0.003 0.000 2.344 144 R HA 0.227 4.566 4.340 -0.002 0.000 0.209 144 R C 0.945 177.273 176.300 0.046 0.000 0.886 144 R CA 0.401 56.484 56.100 -0.029 0.000 1.040 144 R CB 0.501 30.728 30.300 -0.122 0.000 1.114 144 R HN 0.105 nan 8.270 nan 0.000 0.547 145 G N 1.929 110.793 108.800 0.108 0.000 2.544 145 G HA2 0.301 4.259 3.960 -0.002 0.000 0.242 145 G HA3 0.301 4.259 3.960 -0.002 0.000 0.242 145 G C -0.287 174.690 174.900 0.129 0.000 1.247 145 G CA -0.484 44.719 45.100 0.171 0.000 0.840 145 G HN -0.038 nan 8.290 nan 0.000 0.578 146 L N 0.725 122.049 121.223 0.169 0.000 2.399 146 L HA 0.536 4.875 4.340 -0.002 0.000 0.266 146 L C 0.891 177.861 176.870 0.167 0.000 1.114 146 L CA 0.015 54.950 54.840 0.158 0.000 0.804 146 L CB 1.144 43.320 42.059 0.196 0.000 1.146 146 L HN 0.632 nan 8.230 nan 0.000 0.451 147 R N 0.778 121.377 120.500 0.165 0.000 2.888 147 R HA 0.425 4.763 4.340 -0.002 0.000 0.264 147 R C 0.896 177.258 176.300 0.103 0.000 1.045 147 R CA -0.964 55.205 56.100 0.115 0.000 0.962 147 R CB 1.402 31.759 30.300 0.094 0.000 1.210 147 R HN 0.206 nan 8.270 nan 0.000 0.479 148 V N 1.113 121.049 119.914 0.037 0.000 2.317 148 V HA -0.251 3.868 4.120 -0.002 0.000 0.251 148 V C 2.205 178.231 176.094 -0.112 0.000 1.065 148 V CA 2.619 64.886 62.300 -0.055 0.000 1.049 148 V CB -0.777 31.018 31.823 -0.047 0.000 0.651 148 V HN 1.108 nan 8.190 nan 0.000 0.450 149 G N -0.739 108.090 108.800 0.049 0.000 2.448 149 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 149 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 149 G C 1.206 176.210 174.900 0.173 0.000 1.127 149 G CA 0.878 46.096 45.100 0.196 0.000 0.766 149 G HN 0.538 nan 8.290 nan 0.000 0.552 150 D N 0.477 120.970 120.400 0.155 0.000 2.263 150 D HA -0.044 4.595 4.640 -0.002 0.000 0.208 150 D C 2.331 178.758 176.300 0.211 0.000 0.971 150 D CA 0.373 54.526 54.000 0.254 0.000 0.867 150 D CB 0.038 41.059 40.800 0.368 0.000 0.929 150 D HN 0.322 nan 8.370 nan 0.000 0.492 151 L N -0.185 120.977 121.223 -0.102 0.000 2.622 151 L HA -0.024 4.315 4.340 -0.002 0.000 0.233 151 L C 1.594 178.319 176.870 -0.242 0.000 1.156 151 L CA 0.165 54.791 54.840 -0.358 0.000 0.866 151 L CB -0.355 41.372 42.059 -0.554 0.000 0.980 151 L HN -0.059 nan 8.230 nan 0.000 0.448 152 F N -0.520 119.441 119.950 0.018 0.000 2.816 152 F HA -0.015 4.511 4.527 -0.002 0.000 0.302 152 F C 0.772 176.592 175.800 0.033 0.000 1.178 152 F CA 0.276 58.287 58.000 0.018 0.000 1.421 152 F CB 0.282 39.297 39.000 0.026 0.000 1.114 152 F HN 0.051 nan 8.300 nan 0.000 0.573 153 D N -0.102 120.413 120.400 0.191 0.000 2.474 153 D HA 0.044 4.683 4.640 -0.002 0.000 0.234 153 D C 0.392 176.784 176.300 0.154 0.000 1.323 153 D CA -0.073 54.020 54.000 0.155 0.000 0.915 153 D CB 0.570 41.463 40.800 0.154 0.000 1.487 153 D HN 0.071 nan 8.370 nan 0.000 0.524 154 K N 0.886 121.348 120.400 0.104 0.000 2.152 154 K HA -0.153 4.165 4.320 -0.002 0.000 0.206 154 K C 1.527 178.234 176.600 0.179 0.000 1.048 154 K CA 1.264 57.618 56.287 0.113 0.000 0.933 154 K CB 0.445 32.965 32.500 0.034 0.000 0.721 154 K HN 0.454 nan 8.250 nan 0.000 0.447 155 E N 0.049 120.330 120.200 0.135 0.000 2.028 155 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 155 E C 2.116 178.798 176.600 0.136 0.000 0.988 155 E CA 1.382 57.856 56.400 0.123 0.000 0.799 155 E CB -0.132 29.620 29.700 0.088 0.000 0.755 155 E HN 0.176 nan 8.360 nan 0.000 0.447 156 T N 0.815 115.447 114.554 0.131 0.000 2.803 156 T HA -0.163 4.186 4.350 -0.002 0.000 0.269 156 T C 1.415 176.194 174.700 0.132 0.000 1.052 156 T CA 0.943 63.110 62.100 0.112 0.000 1.136 156 T CB -0.314 68.617 68.868 0.106 0.000 0.864 156 T HN 0.158 nan 8.240 nan 0.000 0.467 157 F N 1.901 121.888 119.950 0.061 0.000 2.102 157 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 157 F C 2.382 178.237 175.800 0.093 0.000 1.105 157 F CA 1.115 59.154 58.000 0.064 0.000 1.239 157 F CB -0.554 38.471 39.000 0.042 0.000 0.991 157 F HN 0.141 nan 8.300 nan 0.000 0.474 158 A N 0.184 123.164 122.820 0.267 0.000 1.908 158 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 158 A C 2.081 179.766 177.584 0.169 0.000 1.181 158 A CA 2.069 54.259 52.037 0.255 0.000 0.627 158 A CB -0.910 18.245 19.000 0.258 0.000 0.818 158 A HN 0.594 nan 8.150 nan 0.000 0.445 159 E N -0.185 120.061 120.200 0.076 0.000 2.031 159 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 159 E C 2.112 178.680 176.600 -0.054 0.000 0.994 159 E CA 1.446 57.850 56.400 0.008 0.000 0.800 159 E CB -0.200 29.505 29.700 0.009 0.000 0.752 159 E HN 0.593 nan 8.360 nan 0.000 0.447 160 K N 0.580 120.923 120.400 -0.096 0.000 2.032 160 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 160 K C 2.242 178.727 176.600 -0.192 0.000 1.048 160 K CA 1.051 57.246 56.287 -0.154 0.000 0.927 160 K CB -0.242 32.144 32.500 -0.190 0.000 0.712 160 K HN 0.024 nan 8.250 nan 0.000 0.441 161 L N 1.853 122.916 121.223 -0.266 0.000 2.083 161 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 161 L C 2.205 179.097 176.870 0.037 0.000 1.083 161 L CA 1.718 56.471 54.840 -0.146 0.000 0.752 161 L CB -0.247 41.712 42.059 -0.167 0.000 0.899 161 L HN 0.048 nan 8.230 nan 0.000 0.433 162 K N -0.381 120.046 120.400 0.044 0.000 1.991 162 K HA -0.228 4.091 4.320 -0.002 0.000 0.212 162 K C 1.974 178.456 176.600 -0.196 0.000 1.049 162 K CA 2.077 58.194 56.287 -0.283 0.000 0.932 162 K CB -0.158 32.061 32.500 -0.469 0.000 0.717 162 K HN 0.468 nan 8.250 nan 0.000 0.441 163 E N 0.103 120.212 120.200 -0.151 0.000 2.049 163 E HA -0.225 4.124 4.350 -0.002 0.000 0.198 163 E C 2.019 178.542 176.600 -0.129 0.000 1.007 163 E CA 1.569 57.893 56.400 -0.128 0.000 0.809 163 E CB -0.266 29.362 29.700 -0.120 0.000 0.749 163 E HN 0.149 nan 8.360 nan 0.000 0.450 164 V N 1.066 120.887 119.914 -0.155 0.000 2.295 164 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 164 V C 2.183 178.121 176.094 -0.260 0.000 1.049 164 V CA 1.809 63.985 62.300 -0.206 0.000 1.024 164 V CB -0.218 31.520 31.823 -0.141 0.000 0.648 164 V HN 0.304 nan 8.190 nan 0.000 0.447 165 M N -0.821 118.608 119.600 -0.284 0.000 2.175 165 M HA -0.192 4.287 4.480 -0.002 0.000 0.264 165 M C 2.083 178.323 176.300 -0.100 0.000 1.063 165 M CA 2.144 57.272 55.300 -0.286 0.000 1.119 165 M CB -0.436 32.056 32.600 -0.179 0.000 1.377 165 M HN 0.424 nan 8.290 nan 0.000 0.415 166 E N -0.370 119.785 120.200 -0.074 0.000 2.038 166 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 166 E C 1.788 178.415 176.600 0.044 0.000 1.000 166 E CA 1.713 58.104 56.400 -0.016 0.000 0.803 166 E CB -0.303 29.373 29.700 -0.039 0.000 0.750 166 E HN 0.464 nan 8.360 nan 0.000 0.448 167 Y N 1.067 121.294 120.300 -0.122 0.000 2.053 167 Y HA -0.330 4.219 4.550 -0.002 0.000 0.277 167 Y C 2.033 177.911 175.900 -0.037 0.000 1.159 167 Y CA 2.430 60.442 58.100 -0.146 0.000 1.125 167 Y CB -0.581 37.686 38.460 -0.321 0.000 0.969 167 Y HN 0.173 nan 8.280 nan 0.000 0.492 168 H N -0.926 118.095 119.070 -0.082 0.000 2.389 168 H HA -0.119 4.436 4.556 -0.002 0.000 0.299 168 H C 2.032 177.341 175.328 -0.031 0.000 1.081 168 H CA 0.922 56.902 56.048 -0.113 0.000 1.345 168 H CB -0.061 29.697 29.762 -0.007 0.000 1.393 168 H HN 0.334 nan 8.280 nan 0.000 0.520 169 N N 0.594 119.354 118.700 0.100 0.000 2.166 169 N HA -0.166 4.572 4.740 -0.002 0.000 0.186 169 N C 1.686 177.239 175.510 0.071 0.000 1.019 169 N CA 0.866 53.963 53.050 0.079 0.000 0.856 169 N CB -0.431 38.085 38.487 0.047 0.000 0.993 169 N HN 0.275 nan 8.380 nan 0.000 0.426 170 F N 2.110 122.030 119.950 -0.050 0.000 2.091 170 F HA -0.279 4.247 4.527 -0.002 0.000 0.299 170 F C 2.732 178.512 175.800 -0.034 0.000 1.103 170 F CA 1.833 59.800 58.000 -0.055 0.000 1.228 170 F CB -0.149 38.793 39.000 -0.098 0.000 0.984 170 F HN 0.113 nan 8.300 nan 0.000 0.477 171 Q N 0.446 120.399 119.800 0.256 0.000 2.046 171 Q HA -0.192 4.147 4.340 -0.002 0.000 0.200 171 Q C 2.310 178.464 176.000 0.256 0.000 0.975 171 Q CA 1.867 57.796 55.803 0.210 0.000 0.836 171 Q CB -0.327 28.464 28.738 0.088 0.000 0.896 171 Q HN 0.586 nan 8.270 nan 0.000 0.428 172 L N 0.418 121.783 121.223 0.236 0.000 2.012 172 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 172 L C 2.638 179.602 176.870 0.157 0.000 1.073 172 L CA 1.614 56.602 54.840 0.246 0.000 0.748 172 L CB -0.559 41.588 42.059 0.147 0.000 0.891 172 L HN 0.362 nan 8.230 nan 0.000 0.431 173 V N -1.928 118.008 119.914 0.037 0.000 2.331 173 V HA -0.081 4.038 4.120 -0.002 0.000 0.242 173 V C 2.093 178.144 176.094 -0.072 0.000 1.034 173 V CA 1.462 63.746 62.300 -0.027 0.000 1.027 173 V CB -0.560 31.220 31.823 -0.072 0.000 0.667 173 V HN 0.390 nan 8.190 nan 0.000 0.457 174 N N -0.640 117.948 118.700 -0.187 0.000 2.166 174 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 174 N C 1.733 177.221 175.510 -0.037 0.000 1.019 174 N CA 2.400 55.333 53.050 -0.195 0.000 0.856 174 N CB -0.342 37.866 38.487 -0.465 0.000 0.993 174 N HN 0.799 nan 8.380 nan 0.000 0.426 175 Y N -0.369 119.857 120.300 -0.124 0.000 2.284 175 Y HA 0.056 4.605 4.550 -0.002 0.000 0.293 175 Y C 1.714 177.487 175.900 -0.212 0.000 1.140 175 Y CA 0.745 58.734 58.100 -0.185 0.000 1.153 175 Y CB -0.377 37.919 38.460 -0.272 0.000 1.114 175 Y HN -0.116 nan 8.280 nan 0.000 0.521 176 Y N 0.740 121.105 120.300 0.109 0.000 2.516 176 Y HA 0.035 4.583 4.550 -0.002 0.000 0.291 176 Y C 0.731 176.601 175.900 -0.049 0.000 1.131 176 Y CA 0.908 59.006 58.100 -0.004 0.000 1.281 176 Y CB 0.032 38.553 38.460 0.103 0.000 1.013 176 Y HN -0.005 nan 8.280 nan 0.000 0.554 177 K N -0.526 119.923 120.400 0.082 0.000 3.125 177 K HA -0.181 4.138 4.320 -0.002 0.000 0.268 177 K C -0.418 176.212 176.600 0.050 0.000 1.078 177 K CA 0.297 56.600 56.287 0.025 0.000 0.775 177 K CB -1.459 31.030 32.500 -0.018 0.000 1.253 177 K HN 0.319 nan 8.250 nan 0.000 0.486 178 A N 1.032 123.903 122.820 0.085 0.000 2.322 178 A HA 0.552 4.871 4.320 -0.002 0.000 0.327 178 A C -0.012 177.597 177.584 0.041 0.000 1.134 178 A CA -0.757 51.317 52.037 0.061 0.000 0.831 178 A CB 0.586 19.628 19.000 0.070 0.000 1.288 178 A HN 0.338 nan 8.150 nan 0.000 0.472 179 E N 0.819 121.035 120.200 0.028 0.000 2.398 179 E HA 0.442 4.791 4.350 -0.002 0.000 0.263 179 E C 0.209 176.830 176.600 0.034 0.000 1.046 179 E CA -0.116 56.297 56.400 0.023 0.000 0.908 179 E CB 0.535 30.246 29.700 0.018 0.000 0.963 179 E HN 0.705 nan 8.360 nan 0.000 0.431 180 A N 2.787 125.625 122.820 0.031 0.000 2.332 180 A HA 0.351 4.670 4.320 -0.002 0.000 0.258 180 A C -0.150 177.467 177.584 0.055 0.000 1.087 180 A CA -0.747 51.316 52.037 0.043 0.000 0.802 180 A CB 0.809 19.827 19.000 0.030 0.000 1.042 180 A HN 0.446 nan 8.150 nan 0.000 0.489 181 V N 1.841 121.802 119.914 0.077 0.000 2.481 181 V HA 0.180 4.299 4.120 -0.002 0.000 0.286 181 V C 0.023 176.177 176.094 0.099 0.000 1.042 181 V CA -0.420 61.936 62.300 0.094 0.000 0.928 181 V CB 1.429 33.340 31.823 0.147 0.000 0.986 181 V HN 0.987 nan 8.190 nan 0.000 0.462 182 D N 2.281 122.734 120.400 0.088 0.000 2.371 182 D HA 0.071 4.710 4.640 -0.002 0.000 0.256 182 D C 0.658 177.035 176.300 0.129 0.000 1.193 182 D CA 0.042 54.101 54.000 0.098 0.000 0.881 182 D CB 0.545 41.386 40.800 0.068 0.000 1.143 182 D HN 0.529 nan 8.370 nan 0.000 0.473 183 Y N 3.889 124.208 120.300 0.031 0.000 2.030 183 Y HA -0.330 4.219 4.550 -0.002 0.000 0.274 183 Y C 2.090 178.021 175.900 0.051 0.000 1.153 183 Y CA 2.286 60.405 58.100 0.031 0.000 1.115 183 Y CB -0.553 37.912 38.460 0.008 0.000 0.969 183 Y HN 0.533 nan 8.280 nan 0.000 0.488 184 Q N 0.905 120.667 119.800 -0.063 0.000 2.112 184 Q HA -0.231 4.108 4.340 -0.002 0.000 0.206 184 Q C 2.287 178.201 176.000 -0.144 0.000 0.987 184 Q CA 2.208 57.908 55.803 -0.171 0.000 0.858 184 Q CB -0.426 28.332 28.738 0.034 0.000 0.905 184 Q HN 0.304 nan 8.270 nan 0.000 0.420 185 K N -0.490 119.878 120.400 -0.054 0.000 2.032 185 K HA -0.095 4.224 4.320 -0.002 0.000 0.209 185 K C 1.956 178.531 176.600 -0.042 0.000 1.048 185 K CA 1.537 57.806 56.287 -0.030 0.000 0.927 185 K CB -0.594 31.910 32.500 0.006 0.000 0.712 185 K HN 0.237 nan 8.250 nan 0.000 0.441 186 V N 1.615 121.505 119.914 -0.038 0.000 2.358 186 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 186 V C 2.491 178.562 176.094 -0.038 0.000 1.047 186 V CA 1.346 63.646 62.300 -0.001 0.000 1.035 186 V CB -0.447 31.433 31.823 0.095 0.000 0.658 186 V HN 0.221 nan 8.190 nan 0.000 0.452 187 L N 0.533 121.649 121.223 -0.178 0.000 1.989 187 L HA -0.192 4.147 4.340 -0.002 0.000 0.211 187 L C 2.172 178.992 176.870 -0.083 0.000 1.071 187 L CA 2.167 56.907 54.840 -0.167 0.000 0.749 187 L CB -0.950 40.830 42.059 -0.466 0.000 0.890 187 L HN 0.317 nan 8.230 nan 0.000 0.431 188 D N -0.313 120.030 120.400 -0.095 0.000 2.087 188 D HA -0.196 4.443 4.640 -0.002 0.000 0.192 188 D C 1.835 178.106 176.300 -0.049 0.000 0.993 188 D CA 1.616 55.580 54.000 -0.059 0.000 0.828 188 D CB -0.401 40.370 40.800 -0.047 0.000 0.968 188 D HN 0.372 nan 8.370 nan 0.000 0.448 189 D N 0.089 120.464 120.400 -0.043 0.000 2.133 189 D HA -0.131 4.508 4.640 -0.002 0.000 0.192 189 D C 2.067 178.336 176.300 -0.052 0.000 1.001 189 D CA 1.534 55.510 54.000 -0.039 0.000 0.844 189 D CB -0.654 40.129 40.800 -0.029 0.000 0.944 189 D HN 0.176 nan 8.370 nan 0.000 0.447 190 T N 0.686 115.211 114.554 -0.047 0.000 2.746 190 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 190 T C 1.892 176.506 174.700 -0.143 0.000 1.039 190 T CA 0.975 63.026 62.100 -0.082 0.000 1.142 190 T CB -0.078 68.770 68.868 -0.034 0.000 0.866 190 T HN 0.081 nan 8.240 nan 0.000 0.444 191 M N 1.162 120.688 119.600 -0.123 0.000 2.229 191 M HA 0.096 4.575 4.480 -0.002 0.000 0.264 191 M C 2.805 179.045 176.300 -0.100 0.000 1.063 191 M CA 0.989 56.211 55.300 -0.131 0.000 1.114 191 M CB -1.533 31.016 32.600 -0.085 0.000 1.387 191 M HN 0.319 nan 8.290 nan 0.000 0.420 192 A N 0.258 123.032 122.820 -0.076 0.000 1.940 192 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 192 A C 2.184 179.727 177.584 -0.069 0.000 1.176 192 A CA 2.329 54.330 52.037 -0.061 0.000 0.631 192 A CB -0.871 18.100 19.000 -0.049 0.000 0.814 192 A HN 0.436 nan 8.150 nan 0.000 0.446 193 V N -4.051 115.810 119.914 -0.087 0.000 3.431 193 V HA 0.412 4.531 4.120 -0.002 0.000 0.253 193 V C 2.263 178.288 176.094 -0.116 0.000 1.184 193 V CA 0.745 62.991 62.300 -0.090 0.000 1.104 193 V CB -1.004 30.768 31.823 -0.086 0.000 0.799 193 V HN 0.554 nan 8.190 nan 0.000 0.462 194 A N 1.855 124.581 122.820 -0.158 0.000 1.900 194 A HA -0.415 3.904 4.320 -0.002 0.000 0.225 194 A C 1.834 179.318 177.584 -0.167 0.000 1.414 194 A CA 3.056 54.968 52.037 -0.209 0.000 0.702 194 A CB -1.397 17.454 19.000 -0.249 0.000 0.845 194 A HN 0.591 nan 8.150 nan 0.000 0.478 195 D N -0.497 119.836 120.400 -0.112 0.000 2.182 195 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 195 D C 1.790 178.059 176.300 -0.051 0.000 0.986 195 D CA 1.274 55.235 54.000 -0.066 0.000 0.847 195 D CB -0.368 40.409 40.800 -0.037 0.000 0.942 195 D HN 0.623 nan 8.370 nan 0.000 0.467 196 I N 0.087 120.621 120.570 -0.060 0.000 2.162 196 I HA -0.207 3.962 4.170 -0.002 0.000 0.238 196 I C 2.215 178.301 176.117 -0.052 0.000 1.076 196 I CA 0.291 61.564 61.300 -0.045 0.000 1.353 196 I CB -0.075 37.898 38.000 -0.045 0.000 1.063 196 I HN 0.007 nan 8.210 nan 0.000 0.408 197 L N 0.540 121.712 121.223 -0.085 0.000 1.963 197 L HA -0.302 4.037 4.340 -0.002 0.000 0.220 197 L C 2.654 179.469 176.870 -0.092 0.000 1.076 197 L CA 2.281 57.063 54.840 -0.097 0.000 0.772 197 L CB -1.768 40.203 42.059 -0.148 0.000 0.892 197 L HN 0.257 nan 8.230 nan 0.000 0.435 198 T N -0.397 114.065 114.554 -0.153 0.000 2.778 198 T HA -0.169 4.180 4.350 -0.002 0.000 0.269 198 T C 1.973 176.711 174.700 0.063 0.000 1.050 198 T CA 1.620 63.633 62.100 -0.145 0.000 1.137 198 T CB -0.136 68.588 68.868 -0.240 0.000 0.860 198 T HN 0.641 nan 8.240 nan 0.000 0.468 199 S N 0.276 115.994 115.700 0.030 0.000 2.453 199 S HA 0.074 4.543 4.470 -0.002 0.000 0.231 199 S C 1.730 176.363 174.600 0.055 0.000 1.005 199 S CA 0.632 58.865 58.200 0.054 0.000 0.949 199 S CB -0.354 62.861 63.200 0.025 0.000 0.774 199 S HN 0.480 nan 8.310 nan 0.000 0.510 200 M N 1.586 121.212 119.600 0.043 0.000 2.431 200 M HA 0.289 4.768 4.480 -0.002 0.000 0.237 200 M C -0.427 175.913 176.300 0.066 0.000 1.130 200 M CA -0.138 55.188 55.300 0.045 0.000 1.002 200 M CB 0.736 33.350 32.600 0.025 0.000 1.524 200 M HN 0.060 nan 8.290 nan 0.000 0.482 201 V N 1.222 121.197 119.914 0.103 0.000 2.585 201 V HA 0.121 4.239 4.120 -0.002 0.000 0.296 201 V C 0.009 176.168 176.094 0.109 0.000 1.035 201 V CA -0.055 62.327 62.300 0.136 0.000 1.084 201 V CB 1.208 33.199 31.823 0.280 0.000 0.953 201 V HN 0.079 nan 8.190 nan 0.000 0.483 202 V N 3.953 123.919 119.914 0.087 0.000 3.078 202 V HA 0.478 4.597 4.120 -0.002 0.000 0.311 202 V C -0.727 175.402 176.094 0.058 0.000 1.138 202 V CA -0.789 61.548 62.300 0.063 0.000 1.007 202 V CB 2.451 34.305 31.823 0.053 0.000 1.045 202 V HN 0.922 nan 8.190 nan 0.000 0.432 203 D N 3.306 123.730 120.400 0.039 0.000 2.470 203 D HA 0.150 4.789 4.640 -0.002 0.000 0.226 203 D C 1.089 177.403 176.300 0.024 0.000 1.196 203 D CA 0.259 54.280 54.000 0.035 0.000 0.979 203 D CB 1.009 41.822 40.800 0.022 0.000 1.059 203 D HN 0.313 nan 8.370 nan 0.000 0.515 204 V N 3.301 123.235 119.914 0.033 0.000 2.324 204 V HA -0.311 3.808 4.120 -0.002 0.000 0.250 204 V C 2.599 178.702 176.094 0.014 0.000 1.060 204 V CA 2.291 64.602 62.300 0.019 0.000 1.042 204 V CB -0.803 31.050 31.823 0.051 0.000 0.650 204 V HN 0.663 nan 8.190 nan 0.000 0.450 205 S N 0.081 115.803 115.700 0.037 0.000 2.368 205 S HA -0.282 4.187 4.470 -0.002 0.000 0.224 205 S C 1.777 176.391 174.600 0.022 0.000 1.029 205 S CA 1.893 60.119 58.200 0.043 0.000 0.988 205 S CB -0.606 62.626 63.200 0.053 0.000 0.838 205 S HN 0.665 nan 8.310 nan 0.000 0.462 206 D N 1.078 121.485 120.400 0.012 0.000 2.117 206 D HA -0.032 4.607 4.640 -0.002 0.000 0.198 206 D C 2.013 178.300 176.300 -0.023 0.000 0.982 206 D CA 1.064 55.065 54.000 0.001 0.000 0.828 206 D CB -0.298 40.505 40.800 0.005 0.000 0.967 206 D HN 0.436 nan 8.370 nan 0.000 0.464 207 L N 0.038 121.236 121.223 -0.041 0.000 1.989 207 L HA -0.174 4.165 4.340 -0.002 0.000 0.211 207 L C 2.136 178.910 176.870 -0.160 0.000 1.071 207 L CA 1.321 56.104 54.840 -0.096 0.000 0.749 207 L CB -0.272 41.714 42.059 -0.122 0.000 0.890 207 L HN 0.161 nan 8.230 nan 0.000 0.431 208 L N -0.152 120.984 121.223 -0.145 0.000 2.131 208 L HA -0.225 4.113 4.340 -0.002 0.000 0.210 208 L C 2.224 179.064 176.870 -0.049 0.000 1.092 208 L CA 1.407 56.178 54.840 -0.116 0.000 0.759 208 L CB -0.715 41.350 42.059 0.009 0.000 0.903 208 L HN 0.408 nan 8.230 nan 0.000 0.435 209 D N -0.298 120.082 120.400 -0.032 0.000 2.144 209 D HA -0.195 4.444 4.640 -0.002 0.000 0.200 209 D C 2.235 178.497 176.300 -0.065 0.000 0.978 209 D CA 1.253 55.224 54.000 -0.049 0.000 0.833 209 D CB 0.160 40.949 40.800 -0.018 0.000 0.961 209 D HN 0.320 nan 8.370 nan 0.000 0.470 210 Q N -0.250 119.523 119.800 -0.046 0.000 2.083 210 Q HA -0.009 4.330 4.340 -0.002 0.000 0.198 210 Q C 2.308 178.303 176.000 -0.009 0.000 0.969 210 Q CA 1.250 57.037 55.803 -0.027 0.000 0.838 210 Q CB -0.167 28.564 28.738 -0.011 0.000 0.900 210 Q HN 0.321 nan 8.270 nan 0.000 0.436 211 A N 1.617 124.429 122.820 -0.013 0.000 1.883 211 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 211 A C 2.120 179.733 177.584 0.048 0.000 1.186 211 A CA 1.422 53.498 52.037 0.066 0.000 0.624 211 A CB -0.564 18.460 19.000 0.041 0.000 0.822 211 A HN 0.137 nan 8.150 nan 0.000 0.444 212 R N -0.041 120.453 120.500 -0.009 0.000 2.091 212 R HA -0.174 4.165 4.340 -0.002 0.000 0.238 212 R C 2.137 178.393 176.300 -0.074 0.000 1.136 212 R CA 2.181 58.248 56.100 -0.054 0.000 0.959 212 R CB -0.539 29.641 30.300 -0.200 0.000 0.856 212 R HN 0.765 nan 8.270 nan 0.000 0.437 213 Q N -0.485 119.267 119.800 -0.081 0.000 2.224 213 Q HA -0.067 4.271 4.340 -0.002 0.000 0.203 213 Q C 1.851 177.840 176.000 -0.018 0.000 0.970 213 Q CA 1.056 56.821 55.803 -0.063 0.000 0.865 213 Q CB 0.051 28.753 28.738 -0.060 0.000 0.922 213 Q HN 0.315 nan 8.270 nan 0.000 0.445 214 R N -0.433 120.070 120.500 0.004 0.000 2.310 214 R HA 0.078 4.417 4.340 -0.002 0.000 0.202 214 R C 0.916 177.236 176.300 0.033 0.000 0.933 214 R CA 0.527 56.637 56.100 0.017 0.000 1.054 214 R CB 0.303 30.620 30.300 0.028 0.000 0.985 214 R HN 0.301 nan 8.270 nan 0.000 0.489 215 G N 2.039 110.870 108.800 0.053 0.000 2.179 215 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.257 215 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.257 215 G C -0.405 174.590 174.900 0.160 0.000 1.010 215 G CA 0.154 45.316 45.100 0.104 0.000 0.736 215 G HN 0.280 nan 8.290 nan 0.000 0.513 216 D N -0.404 120.081 120.400 0.143 0.000 2.399 216 D HA 0.341 4.980 4.640 -0.002 0.000 0.241 216 D C 0.715 177.213 176.300 0.329 0.000 1.133 216 D CA 0.051 54.146 54.000 0.158 0.000 0.890 216 D CB 0.257 41.170 40.800 0.188 0.000 1.201 216 D HN -0.031 nan 8.370 nan 0.000 0.432 217 F N 1.191 121.084 119.950 -0.095 0.000 2.445 217 F HA 0.182 4.708 4.527 -0.001 0.000 0.359 217 F C 0.549 176.353 175.800 0.007 0.000 1.101 217 F CA -0.682 57.200 58.000 -0.197 0.000 1.177 217 F CB 0.417 38.936 39.000 -0.802 0.000 1.110 217 F HN -0.138 nan 8.300 nan 0.000 0.522 218 V N 5.688 125.818 119.914 0.360 0.000 2.604 218 V HA 0.493 4.612 4.120 -0.002 0.000 0.305 218 V C -0.294 175.936 176.094 0.227 0.000 1.043 218 V CA -0.932 61.507 62.300 0.231 0.000 0.888 218 V CB 2.126 34.005 31.823 0.093 0.000 0.995 218 V HN 0.742 nan 8.190 nan 0.000 0.429 219 M N 4.471 124.104 119.600 0.055 0.000 2.321 219 M HA 0.686 5.165 4.480 -0.002 0.000 0.315 219 M C -2.005 174.213 176.300 -0.136 0.000 1.052 219 M CA -0.222 55.124 55.300 0.076 0.000 0.936 219 M CB 1.576 34.287 32.600 0.186 0.000 1.639 219 M HN 0.504 nan 8.290 nan 0.000 0.433 220 F N 2.752 122.810 119.950 0.179 0.000 2.411 220 F HA 0.385 4.911 4.527 -0.002 0.000 0.352 220 F C 0.160 176.143 175.800 0.306 0.000 1.123 220 F CA -0.500 57.650 58.000 0.250 0.000 1.044 220 F CB 1.221 40.310 39.000 0.148 0.000 1.135 220 F HN 0.529 nan 8.300 nan 0.000 0.461 221 E N 2.665 123.117 120.200 0.421 0.000 2.130 221 E HA 0.433 4.782 4.350 -0.002 0.000 0.284 221 E C 0.303 177.002 176.600 0.165 0.000 1.018 221 E CA -0.463 56.098 56.400 0.268 0.000 0.817 221 E CB 0.877 30.687 29.700 0.183 0.000 1.078 221 E HN 0.832 nan 8.360 nan 0.000 0.396 222 G N 2.645 111.538 108.800 0.155 0.000 2.599 222 G HA2 0.525 4.484 3.960 -0.002 0.000 0.264 222 G HA3 0.525 4.484 3.960 -0.002 0.000 0.264 222 G C -0.856 174.035 174.900 -0.016 0.000 1.200 222 G CA -0.014 45.069 45.100 -0.028 0.000 0.896 222 G HN 0.610 nan 8.290 nan 0.000 0.536 223 A N -0.389 122.403 122.820 -0.046 0.000 2.498 223 A HA 0.765 5.084 4.320 -0.002 0.000 0.298 223 A C -0.155 177.468 177.584 0.065 0.000 1.075 223 A CA -0.307 51.786 52.037 0.093 0.000 0.714 223 A CB 1.391 20.412 19.000 0.036 0.000 1.299 223 A HN 0.966 nan 8.150 nan 0.000 0.407 224 Q N -1.253 118.611 119.800 0.107 0.000 0.603 224 Q HA -0.030 4.308 4.340 -0.002 0.000 0.339 224 Q C 0.336 176.369 176.000 0.054 0.000 1.076 224 Q CA 2.006 57.855 55.803 0.077 0.000 0.347 224 Q CB -1.177 27.601 28.738 0.067 0.000 5.454 224 Q HN 2.008 nan 8.270 nan 0.000 0.353 225 G N -2.278 106.554 108.800 0.052 0.000 2.730 225 G HA2 0.523 4.481 3.960 -0.002 0.000 0.289 225 G HA3 0.523 4.481 3.960 -0.002 0.000 0.289 225 G C 0.291 175.189 174.900 -0.003 0.000 1.341 225 G CA 0.013 45.123 45.100 0.017 0.000 0.932 225 G HN 0.453 nan 8.290 nan 0.000 0.481 226 T N 0.619 115.147 114.554 -0.043 0.000 2.665 226 T HA -0.150 4.199 4.350 -0.002 0.000 0.268 226 T C 2.254 176.930 174.700 -0.040 0.000 1.035 226 T CA 1.228 63.307 62.100 -0.036 0.000 1.151 226 T CB -0.343 68.488 68.868 -0.061 0.000 0.862 226 T HN 0.235 nan 8.240 nan 0.000 0.438 227 L N 0.553 121.674 121.223 -0.171 0.000 2.622 227 L HA 0.131 4.469 4.340 -0.002 0.000 0.233 227 L C 1.541 178.452 176.870 0.068 0.000 1.156 227 L CA 0.502 55.268 54.840 -0.123 0.000 0.866 227 L CB -0.318 41.431 42.059 -0.517 0.000 0.980 227 L HN 0.291 nan 8.230 nan 0.000 0.448 228 L N -1.335 119.934 121.223 0.077 0.000 2.693 228 L HA 0.129 4.468 4.340 -0.002 0.000 0.235 228 L C 0.776 177.698 176.870 0.086 0.000 1.127 228 L CA -0.165 54.742 54.840 0.112 0.000 0.914 228 L CB 0.092 42.217 42.059 0.110 0.000 1.193 228 L HN 0.146 nan 8.230 nan 0.000 0.502 229 D N 1.234 121.687 120.400 0.088 0.000 2.450 229 D HA -0.085 4.554 4.640 -0.002 0.000 0.247 229 D C 1.259 177.603 176.300 0.072 0.000 1.162 229 D CA 0.001 54.052 54.000 0.085 0.000 0.879 229 D CB 1.419 42.301 40.800 0.137 0.000 1.163 229 D HN 0.011 nan 8.370 nan 0.000 0.472 230 I N 4.461 125.047 120.570 0.026 0.000 2.236 230 I HA -0.299 3.870 4.170 -0.002 0.000 0.249 230 I C 1.542 177.645 176.117 -0.023 0.000 1.102 230 I CA 1.731 63.047 61.300 0.028 0.000 1.365 230 I CB -0.009 37.964 38.000 -0.045 0.000 1.051 230 I HN 0.477 nan 8.210 nan 0.000 0.420 231 D N -1.368 118.953 120.400 -0.132 0.000 2.197 231 D HA -0.043 4.596 4.640 -0.002 0.000 0.212 231 D C 1.650 177.705 176.300 -0.407 0.000 0.963 231 D CA 1.020 54.806 54.000 -0.358 0.000 0.864 231 D CB -0.121 40.334 40.800 -0.575 0.000 1.009 231 D HN 0.508 nan 8.370 nan 0.000 0.479 232 H N 0.015 119.106 119.070 0.035 0.000 2.551 232 H HA 0.270 4.825 4.556 -0.002 0.000 0.271 232 H C 1.223 176.622 175.328 0.118 0.000 0.984 232 H CA 0.015 56.100 56.048 0.061 0.000 1.164 232 H CB 0.682 30.465 29.762 0.036 0.000 1.437 232 H HN -0.018 nan 8.280 nan 0.000 0.550 233 G N 0.873 109.791 108.800 0.196 0.000 2.563 233 G HA2 0.112 4.071 3.960 -0.002 0.000 0.283 233 G HA3 0.112 4.071 3.960 -0.002 0.000 0.283 233 G C 0.430 175.492 174.900 0.269 0.000 1.309 233 G CA -0.282 44.945 45.100 0.212 0.000 1.022 233 G HN 0.240 nan 8.290 nan 0.000 0.501 234 T N -1.686 113.008 114.554 0.232 0.000 4.578 234 T HA 0.103 4.452 4.350 -0.002 0.000 0.236 234 T C 0.166 175.000 174.700 0.224 0.000 1.038 234 T CA -0.461 61.759 62.100 0.199 0.000 1.067 234 T CB -1.021 67.789 68.868 -0.097 0.000 1.390 234 T HN 0.328 nan 8.240 nan 0.000 1.076 235 Y N 3.897 124.261 120.300 0.107 0.000 2.702 235 Y HA 0.160 4.709 4.550 -0.002 0.000 0.336 235 Y C -1.260 174.622 175.900 -0.031 0.000 1.235 235 Y CA -1.615 56.496 58.100 0.019 0.000 1.492 235 Y CB 1.002 39.472 38.460 0.016 0.000 1.308 235 Y HN 0.295 nan 8.280 nan 0.000 0.589 236 P HA -0.031 nan 4.420 nan 0.000 0.257 236 P C -0.902 175.958 177.300 -0.733 0.000 1.281 236 P CA 0.491 62.828 63.100 -1.271 0.000 0.826 236 P CB -0.102 30.839 31.700 -1.265 0.000 1.237 237 Y N 1.725 121.919 120.300 -0.176 0.000 2.734 237 Y HA 0.186 4.735 4.550 -0.002 0.000 0.353 237 Y C 1.348 177.217 175.900 -0.052 0.000 1.244 237 Y CA -0.188 57.848 58.100 -0.107 0.000 1.950 237 Y CB -0.765 37.634 38.460 -0.101 0.000 2.028 237 Y HN -0.086 nan 8.280 nan 0.000 0.421 238 V N -2.944 116.964 119.914 -0.011 0.000 3.103 238 V HA 0.660 4.779 4.120 -0.002 0.000 0.311 238 V C -0.237 175.868 176.094 0.019 0.000 1.322 238 V CA -1.052 61.274 62.300 0.044 0.000 1.063 238 V CB 1.837 33.711 31.823 0.084 0.000 1.090 238 V HN 0.120 nan 8.190 nan 0.000 0.462 239 T N -0.514 114.058 114.554 0.030 0.000 2.927 239 T HA 0.435 4.783 4.350 -0.002 0.000 0.281 239 T C 0.811 175.493 174.700 -0.031 0.000 0.998 239 T CA 0.317 62.423 62.100 0.011 0.000 1.019 239 T CB 1.442 70.324 68.868 0.024 0.000 1.061 239 T HN 0.917 nan 8.240 nan 0.000 0.518 240 S N 1.624 117.277 115.700 -0.077 0.000 2.671 240 S HA 0.181 4.650 4.470 -0.002 0.000 0.220 240 S C 0.521 174.775 174.600 -0.577 0.000 0.951 240 S CA -0.459 57.612 58.200 -0.215 0.000 0.932 240 S CB -0.299 62.843 63.200 -0.097 0.000 0.777 240 S HN 0.759 nan 8.310 nan 0.000 0.508 241 S N 0.829 116.264 115.700 -0.441 0.000 2.671 241 S HA 0.504 4.973 4.470 -0.002 0.000 0.299 241 S C -0.909 173.602 174.600 -0.148 0.000 1.116 241 S CA -1.174 56.753 58.200 -0.456 0.000 0.912 241 S CB 0.623 63.619 63.200 -0.339 0.000 1.130 241 S HN 0.180 nan 8.310 nan 0.000 0.501 242 N N 1.320 119.984 118.700 -0.060 0.000 2.401 242 N HA 0.267 5.006 4.740 -0.002 0.000 0.255 242 N C 1.054 176.626 175.510 0.103 0.000 1.110 242 N CA 0.005 53.078 53.050 0.038 0.000 0.949 242 N CB 1.090 39.615 38.487 0.063 0.000 1.110 242 N HN 0.814 nan 8.380 nan 0.000 0.490 243 T N -2.030 112.582 114.554 0.096 0.000 3.081 243 T HA -0.045 4.303 4.350 -0.002 0.000 0.255 243 T C 1.004 175.796 174.700 0.155 0.000 1.113 243 T CA -0.033 62.137 62.100 0.117 0.000 1.082 243 T CB -0.351 68.560 68.868 0.072 0.000 0.939 243 T HN 0.487 nan 8.240 nan 0.000 0.506 244 T N -0.278 114.351 114.554 0.125 0.000 2.813 244 T HA 0.620 4.969 4.350 -0.002 0.000 0.297 244 T C 1.775 176.515 174.700 0.068 0.000 1.036 244 T CA -0.227 61.919 62.100 0.077 0.000 1.044 244 T CB 0.954 69.847 68.868 0.040 0.000 0.993 244 T HN 0.204 nan 8.240 nan 0.000 0.535 245 A N 1.243 124.057 122.820 -0.010 0.000 2.032 245 A HA 0.030 4.349 4.320 -0.002 0.000 0.221 245 A C 2.463 179.953 177.584 -0.157 0.000 1.165 245 A CA 1.903 53.883 52.037 -0.096 0.000 0.645 245 A CB -1.691 17.236 19.000 -0.121 0.000 0.807 245 A HN 1.121 nan 8.150 nan 0.000 0.453 246 G N -0.689 108.055 108.800 -0.093 0.000 2.448 246 G HA2 0.036 3.995 3.960 -0.002 0.000 0.219 246 G HA3 0.036 3.995 3.960 -0.002 0.000 0.219 246 G C 1.414 176.260 174.900 -0.090 0.000 1.127 246 G CA 1.091 46.135 45.100 -0.094 0.000 0.766 246 G HN 0.733 nan 8.290 nan 0.000 0.552 247 G N 0.391 109.175 108.800 -0.027 0.000 2.470 247 G HA2 -0.094 3.864 3.960 -0.002 0.000 0.220 247 G HA3 -0.094 3.864 3.960 -0.002 0.000 0.220 247 G C 1.678 176.507 174.900 -0.118 0.000 1.121 247 G CA 0.944 46.083 45.100 0.064 0.000 0.766 247 G HN 0.319 nan 8.290 nan 0.000 0.553 248 V N 1.255 120.828 119.914 -0.568 0.000 2.287 248 V HA -0.185 3.934 4.120 -0.002 0.000 0.248 248 V C 3.244 179.074 176.094 -0.440 0.000 1.053 248 V CA 2.248 63.984 62.300 -0.941 0.000 1.027 248 V CB -0.722 30.509 31.823 -0.987 0.000 0.646 248 V HN 0.476 nan 8.190 nan 0.000 0.447 249 A N 0.379 123.022 122.820 -0.295 0.000 1.898 249 A HA -0.148 4.171 4.320 -0.002 0.000 0.214 249 A C 2.495 180.049 177.584 -0.049 0.000 1.183 249 A CA 2.011 53.953 52.037 -0.158 0.000 0.622 249 A CB -0.941 17.972 19.000 -0.145 0.000 0.824 249 A HN 0.617 nan 8.150 nan 0.000 0.444 250 T N -2.454 112.085 114.554 -0.025 0.000 2.746 250 T HA -0.019 4.330 4.350 -0.002 0.000 0.267 250 T C 1.668 176.418 174.700 0.084 0.000 1.039 250 T CA 1.618 63.738 62.100 0.033 0.000 1.142 250 T CB -0.777 68.118 68.868 0.045 0.000 0.866 250 T HN 0.432 nan 8.240 nan 0.000 0.444 251 G N 0.392 109.269 108.800 0.129 0.000 3.088 251 G HA2 0.290 4.249 3.960 -0.002 0.000 0.212 251 G HA3 0.290 4.249 3.960 -0.002 0.000 0.212 251 G C 1.329 176.358 174.900 0.215 0.000 1.173 251 G CA 0.536 45.760 45.100 0.206 0.000 0.779 251 G HN 0.734 nan 8.290 nan 0.000 0.540 252 S N -2.856 112.942 115.700 0.163 0.000 2.653 252 S HA 0.394 4.863 4.470 -0.002 0.000 0.259 252 S C 1.671 176.353 174.600 0.137 0.000 1.076 252 S CA 0.993 59.311 58.200 0.197 0.000 1.051 252 S CB 0.456 63.852 63.200 0.328 0.000 0.994 252 S HN 1.350 nan 8.310 nan 0.000 0.552 253 G N 1.335 110.191 108.800 0.092 0.000 2.195 253 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.246 253 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.246 253 G C -0.099 174.847 174.900 0.077 0.000 0.984 253 G CA 0.152 45.296 45.100 0.074 0.000 0.633 253 G HN 0.853 nan 8.290 nan 0.000 0.525 254 L N 2.225 123.501 121.223 0.089 0.000 2.380 254 L HA 0.688 5.027 4.340 -0.002 0.000 0.273 254 L C 1.150 178.063 176.870 0.071 0.000 1.138 254 L CA 0.447 55.359 54.840 0.120 0.000 0.832 254 L CB 0.735 42.891 42.059 0.162 0.000 1.124 254 L HN 0.470 nan 8.230 nan 0.000 0.454 255 G N 4.895 113.797 108.800 0.170 0.000 2.380 255 G HA2 0.198 4.157 3.960 -0.002 0.000 0.242 255 G HA3 0.198 4.157 3.960 -0.002 0.000 0.242 255 G C -1.652 173.147 174.900 -0.168 0.000 1.298 255 G CA -0.480 44.617 45.100 -0.005 0.000 0.878 255 G HN 0.752 nan 8.290 nan 0.000 0.542 256 P HA -0.131 nan 4.420 nan 0.000 0.219 256 P C 1.384 178.514 177.300 -0.284 0.000 1.146 256 P CA 0.818 63.783 63.100 -0.225 0.000 0.808 256 P CB 0.278 31.871 31.700 -0.177 0.000 0.779 257 R N -1.435 118.799 120.500 -0.443 0.000 2.339 257 R HA -0.036 4.303 4.340 -0.002 0.000 0.199 257 R C 1.065 177.095 176.300 -0.450 0.000 1.018 257 R CA 0.640 56.462 56.100 -0.463 0.000 1.036 257 R CB -0.359 29.637 30.300 -0.506 0.000 0.899 257 R HN 0.317 nan 8.270 nan 0.000 0.473 258 Y N -0.611 119.661 120.300 -0.047 0.000 2.468 258 Y HA 0.135 4.684 4.550 -0.001 0.000 0.268 258 Y C 0.527 176.410 175.900 -0.027 0.000 1.177 258 Y CA -0.772 57.318 58.100 -0.018 0.000 1.265 258 Y CB 0.249 38.717 38.460 0.013 0.000 1.103 258 Y HN -0.291 nan 8.280 nan 0.000 0.522 259 V N 2.288 122.194 119.914 -0.013 0.000 2.455 259 V HA 0.030 4.149 4.120 -0.002 0.000 0.273 259 V C 0.459 176.558 176.094 0.009 0.000 1.045 259 V CA -0.054 62.219 62.300 -0.045 0.000 0.976 259 V CB 1.033 32.763 31.823 -0.155 0.000 0.993 259 V HN 0.291 nan 8.190 nan 0.000 0.475 260 D N 2.839 123.281 120.400 0.070 0.000 2.338 260 D HA 0.049 4.688 4.640 -0.002 0.000 0.224 260 D C -0.005 176.351 176.300 0.094 0.000 0.967 260 D CA 1.093 55.139 54.000 0.077 0.000 0.896 260 D CB 0.486 41.348 40.800 0.103 0.000 1.028 260 D HN 0.520 nan 8.370 nan 0.000 0.493 261 Y N 0.852 121.115 120.300 -0.062 0.000 2.421 261 Y HA 0.386 4.935 4.550 -0.002 0.000 0.339 261 Y C -1.492 174.350 175.900 -0.097 0.000 0.996 261 Y CA -1.049 56.995 58.100 -0.094 0.000 1.046 261 Y CB 1.766 40.153 38.460 -0.122 0.000 1.226 261 Y HN -0.382 nan 8.280 nan 0.000 0.445 262 V N 7.526 127.339 119.914 -0.168 0.000 2.328 262 V HA 0.299 4.418 4.120 -0.002 0.000 0.278 262 V C -0.533 175.510 176.094 -0.084 0.000 1.021 262 V CA -0.829 61.420 62.300 -0.085 0.000 0.838 262 V CB 1.257 32.981 31.823 -0.165 0.000 0.999 262 V HN 0.678 nan 8.190 nan 0.000 0.447 263 L N 5.074 126.396 121.223 0.165 0.000 2.257 263 L HA 0.668 5.007 4.340 -0.002 0.000 0.290 263 L C 0.575 177.509 176.870 0.107 0.000 1.044 263 L CA 0.142 55.111 54.840 0.214 0.000 0.810 263 L CB 1.065 43.267 42.059 0.237 0.000 1.193 263 L HN 0.756 nan 8.230 nan 0.000 0.425 264 G N 6.441 115.297 108.800 0.092 0.000 2.329 264 G HA2 0.398 4.357 3.960 -0.002 0.000 0.309 264 G HA3 0.398 4.357 3.960 -0.002 0.000 0.309 264 G C -0.121 174.933 174.900 0.256 0.000 1.110 264 G CA -0.577 44.620 45.100 0.162 0.000 0.923 264 G HN 0.478 nan 8.290 nan 0.000 0.430 265 I N 2.871 123.525 120.570 0.141 0.000 2.452 265 I HA 0.166 4.335 4.170 -0.002 0.000 0.287 265 I C -0.175 175.973 176.117 0.052 0.000 1.079 265 I CA -0.722 60.630 61.300 0.086 0.000 1.387 265 I CB 0.978 38.995 38.000 0.027 0.000 1.404 265 I HN 0.196 nan 8.210 nan 0.000 0.522 266 L N 7.640 128.863 121.223 0.000 0.000 2.342 266 L HA 0.338 4.677 4.340 -0.002 0.000 0.276 266 L C 1.142 177.962 176.870 -0.083 0.000 0.997 266 L CA -0.171 54.599 54.840 -0.117 0.000 0.838 266 L CB 1.072 42.895 42.059 -0.393 0.000 1.224 266 L HN 0.592 nan 8.230 nan 0.000 0.416 267 K N 4.394 124.743 120.400 -0.085 0.000 2.280 267 K HA -0.010 4.309 4.320 -0.002 0.000 0.202 267 K C 1.103 177.671 176.600 -0.053 0.000 1.047 267 K CA 1.379 57.595 56.287 -0.119 0.000 0.942 267 K CB 0.129 32.470 32.500 -0.265 0.000 0.739 267 K HN 0.940 nan 8.250 nan 0.000 0.457 268 A N -1.923 120.940 122.820 0.072 0.000 3.779 268 A HA -0.219 4.100 4.320 -0.002 0.000 0.240 268 A C 0.006 177.895 177.584 0.508 0.000 0.903 268 A CA 1.328 53.568 52.037 0.339 0.000 1.633 268 A CB -1.951 17.306 19.000 0.429 0.000 0.917 268 A HN 0.621 nan 8.150 nan 0.000 0.761 269 Y N -2.714 117.745 120.300 0.265 0.000 2.725 269 Y HA 0.790 5.339 4.550 -0.002 0.000 0.333 269 Y C -0.183 175.873 175.900 0.261 0.000 1.242 269 Y CA -0.558 57.708 58.100 0.277 0.000 1.059 269 Y CB 0.380 38.944 38.460 0.173 0.000 1.306 269 Y HN 0.347 nan 8.280 nan 0.000 0.454 270 S N 0.698 116.611 115.700 0.355 0.000 2.593 270 S HA 0.815 5.284 4.470 -0.002 0.000 0.297 270 S C -0.692 174.076 174.600 0.280 0.000 1.112 270 S CA -0.367 58.043 58.200 0.350 0.000 1.043 270 S CB 1.637 65.286 63.200 0.749 0.000 1.054 270 S HN 0.921 nan 8.310 nan 0.000 0.516 271 T N -0.456 114.121 114.554 0.038 0.000 2.900 271 T HA 0.756 5.104 4.350 -0.002 0.000 0.303 271 T C -0.972 173.453 174.700 -0.458 0.000 1.142 271 T CA -0.995 61.037 62.100 -0.114 0.000 1.007 271 T CB 1.801 70.625 68.868 -0.073 0.000 1.156 271 T HN 0.677 nan 8.240 nan 0.000 0.490 272 R N 1.307 121.445 120.500 -0.604 0.000 2.584 272 R HA 0.672 5.011 4.340 -0.002 0.000 0.276 272 R C -1.960 174.115 176.300 -0.375 0.000 1.046 272 R CA -0.789 54.880 56.100 -0.719 0.000 0.906 272 R CB 2.093 31.488 30.300 -1.509 0.000 1.215 272 R HN 0.710 nan 8.270 nan 0.000 0.449 273 V N 2.019 121.788 119.914 -0.240 0.000 2.540 273 V HA 0.948 5.067 4.120 -0.002 0.000 0.302 273 V C 0.334 176.353 176.094 -0.126 0.000 1.035 273 V CA -0.082 62.130 62.300 -0.148 0.000 0.873 273 V CB 1.080 32.857 31.823 -0.078 0.000 0.992 273 V HN 1.116 nan 8.190 nan 0.000 0.428 274 G N 2.541 111.276 108.800 -0.108 0.000 2.497 274 G HA2 0.478 4.437 3.960 -0.002 0.000 0.686 274 G HA3 0.478 4.437 3.960 -0.002 0.000 0.686 274 G C -0.318 174.506 174.900 -0.125 0.000 1.288 274 G CA -0.127 44.928 45.100 -0.076 0.000 0.899 274 G HN 1.693 nan 8.290 nan 0.000 0.608 275 A N -0.564 122.194 122.820 -0.102 0.000 2.346 275 A HA 1.114 5.433 4.320 -0.002 0.000 0.252 275 A C 1.245 178.594 177.584 -0.392 0.000 1.089 275 A CA 1.236 53.121 52.037 -0.253 0.000 0.797 275 A CB 0.686 19.520 19.000 -0.276 0.000 1.047 275 A HN 2.933 nan 8.150 nan 0.000 0.494 276 G N -0.396 108.049 108.800 -0.592 0.000 2.317 276 G HA2 0.374 4.332 3.960 -0.002 0.000 0.445 276 G HA3 0.374 4.332 3.960 -0.002 0.000 0.445 276 G C -3.464 171.215 174.900 -0.367 0.000 1.486 276 G CA -0.732 44.062 45.100 -0.510 0.000 0.991 276 G HN 0.664 nan 8.290 nan 0.000 0.660 277 P HA 0.497 nan 4.420 nan 0.000 0.268 277 P C -0.620 176.552 177.300 -0.213 0.000 1.208 277 P CA 0.033 62.967 63.100 -0.277 0.000 0.777 277 P CB 0.305 31.648 31.700 -0.596 0.000 0.875 278 F N 4.083 123.895 119.950 -0.231 0.000 3.098 278 F HA 0.281 4.807 4.527 -0.002 0.000 0.403 278 F C -2.311 173.477 175.800 -0.019 0.000 1.195 278 F CA -2.645 55.211 58.000 -0.239 0.000 1.220 278 F CB 0.122 38.861 39.000 -0.434 0.000 2.443 278 F HN 0.178 nan 8.300 nan 0.000 0.632 279 P HA -0.185 nan 4.420 nan 0.000 0.217 279 P C 1.470 178.812 177.300 0.069 0.000 1.162 279 P CA 2.581 65.771 63.100 0.150 0.000 0.901 279 P CB 0.017 31.781 31.700 0.106 0.000 0.793 280 T N -3.673 110.961 114.554 0.133 0.000 3.317 280 T HA 0.062 4.411 4.350 -0.002 0.000 0.250 280 T C 0.500 175.021 174.700 -0.299 0.000 1.106 280 T CA -0.318 61.876 62.100 0.157 0.000 0.986 280 T CB -0.910 68.242 68.868 0.473 0.000 1.010 280 T HN 0.163 nan 8.240 nan 0.000 0.560 281 E N 1.209 120.892 120.200 -0.863 0.000 2.414 281 E HA 0.218 4.567 4.350 -0.002 0.000 0.263 281 E C -0.778 175.350 176.600 -0.787 0.000 1.000 281 E CA -0.207 55.416 56.400 -1.294 0.000 0.914 281 E CB 0.345 29.215 29.700 -1.384 0.000 0.948 281 E HN 0.479 nan 8.360 nan 0.000 0.444 282 L N 5.472 126.209 121.223 -0.811 0.000 2.313 282 L HA 0.287 4.626 4.340 -0.002 0.000 0.283 282 L C -0.331 176.176 176.870 -0.604 0.000 1.013 282 L CA -0.555 53.962 54.840 -0.539 0.000 0.816 282 L CB 0.862 42.624 42.059 -0.495 0.000 1.236 282 L HN 0.702 nan 8.230 nan 0.000 0.419 283 F N -0.036 119.831 119.950 -0.139 0.000 2.668 283 F HA 0.126 4.652 4.527 -0.002 0.000 0.301 283 F C 0.755 176.506 175.800 -0.083 0.000 1.106 283 F CA -0.882 57.056 58.000 -0.103 0.000 1.289 283 F CB 0.094 39.045 39.000 -0.081 0.000 1.006 283 F HN 0.489 nan 8.300 nan 0.000 0.535 284 D N -0.757 119.662 120.400 0.033 0.000 2.589 284 D HA 0.114 4.753 4.640 -0.002 0.000 0.268 284 D C 1.158 177.436 176.300 -0.036 0.000 1.182 284 D CA -0.483 53.523 54.000 0.008 0.000 1.087 284 D CB 0.099 40.901 40.800 0.004 0.000 1.186 284 D HN 0.090 nan 8.370 nan 0.000 0.620 285 E N -0.874 119.304 120.200 -0.037 0.000 2.110 285 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 285 E C 1.825 178.389 176.600 -0.061 0.000 0.988 285 E CA 1.741 58.118 56.400 -0.039 0.000 0.804 285 E CB -0.412 29.264 29.700 -0.041 0.000 0.745 285 E HN 0.648 nan 8.360 nan 0.000 0.458 286 T N -0.002 114.478 114.554 -0.123 0.000 2.867 286 T HA -0.078 4.270 4.350 -0.002 0.000 0.268 286 T C 2.009 176.573 174.700 -0.228 0.000 1.057 286 T CA 1.496 63.476 62.100 -0.199 0.000 1.136 286 T CB -0.407 68.290 68.868 -0.286 0.000 0.874 286 T HN 0.232 nan 8.240 nan 0.000 0.466 287 G N 0.707 109.357 108.800 -0.250 0.000 2.421 287 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 287 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 287 G C 1.475 176.272 174.900 -0.172 0.000 1.171 287 G CA 0.976 45.911 45.100 -0.275 0.000 0.775 287 G HN 0.680 nan 8.290 nan 0.000 0.543 288 E N -0.365 119.777 120.200 -0.097 0.000 2.077 288 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 288 E C 2.097 178.683 176.600 -0.023 0.000 0.989 288 E CA 0.880 57.251 56.400 -0.049 0.000 0.800 288 E CB -0.298 29.395 29.700 -0.011 0.000 0.746 288 E HN 0.403 nan 8.360 nan 0.000 0.452 289 F N 1.469 121.317 119.950 -0.171 0.000 2.134 289 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 289 F C 1.992 177.657 175.800 -0.225 0.000 1.097 289 F CA 1.349 59.244 58.000 -0.175 0.000 1.264 289 F CB -0.205 38.679 39.000 -0.193 0.000 1.001 289 F HN -0.011 nan 8.300 nan 0.000 0.479 290 L N -0.539 120.578 121.223 -0.177 0.000 1.970 290 L HA -0.319 4.020 4.340 -0.002 0.000 0.212 290 L C 2.898 179.569 176.870 -0.332 0.000 1.071 290 L CA 1.649 56.237 54.840 -0.420 0.000 0.751 290 L CB -1.301 40.490 42.059 -0.446 0.000 0.889 290 L HN 0.434 nan 8.230 nan 0.000 0.432 291 C N 0.377 119.550 119.300 -0.212 0.000 2.367 291 C HA -0.257 4.202 4.460 -0.002 0.000 0.276 291 C C 2.954 177.859 174.990 -0.142 0.000 1.195 291 C CA 1.485 60.393 59.018 -0.183 0.000 1.756 291 C CB -0.680 26.941 27.740 -0.198 0.000 2.046 291 C HN 0.396 nan 8.230 nan 0.000 0.453 292 K N -0.574 119.740 120.400 -0.142 0.000 1.987 292 K HA -0.190 4.128 4.320 -0.002 0.000 0.216 292 K C 2.323 178.811 176.600 -0.187 0.000 1.051 292 K CA 1.970 58.190 56.287 -0.113 0.000 0.942 292 K CB -0.383 32.030 32.500 -0.146 0.000 0.722 292 K HN 0.560 nan 8.250 nan 0.000 0.444 293 Q N -0.989 118.563 119.800 -0.413 0.000 2.170 293 Q HA -0.085 4.254 4.340 -0.002 0.000 0.203 293 Q C 1.841 177.720 176.000 -0.202 0.000 0.976 293 Q CA 1.477 57.031 55.803 -0.414 0.000 0.858 293 Q CB -0.128 28.129 28.738 -0.802 0.000 0.907 293 Q HN 0.437 nan 8.270 nan 0.000 0.433 294 G N 0.779 109.485 108.800 -0.156 0.000 3.284 294 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.236 294 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.236 294 G C 0.355 175.297 174.900 0.070 0.000 1.158 294 G CA -0.268 44.848 45.100 0.027 0.000 0.774 294 G HN 0.514 nan 8.290 nan 0.000 0.545 295 N N 0.875 119.609 118.700 0.058 0.000 2.707 295 N HA -0.152 4.587 4.740 -0.002 0.000 0.253 295 N C -0.658 174.963 175.510 0.185 0.000 0.998 295 N CA 0.107 53.260 53.050 0.171 0.000 0.751 295 N CB -0.215 38.358 38.487 0.143 0.000 0.920 295 N HN 0.229 nan 8.380 nan 0.000 0.539 296 E N 1.084 121.280 120.200 -0.006 0.000 1.775 296 E HA 0.078 4.427 4.350 -0.002 0.000 0.266 296 E C -0.739 175.546 176.600 -0.525 0.000 1.191 296 E CA 0.548 56.851 56.400 -0.162 0.000 1.048 296 E CB -0.426 29.184 29.700 -0.149 0.000 1.081 296 E HN 0.264 nan 8.360 nan 0.000 0.434 297 F N -0.443 119.518 119.950 0.019 0.000 2.547 297 F HA 0.341 4.867 4.527 -0.002 0.000 0.316 297 F C 1.129 176.943 175.800 0.024 0.000 1.121 297 F CA -1.120 56.889 58.000 0.014 0.000 0.911 297 F CB 1.739 40.745 39.000 0.011 0.000 1.179 297 F HN 0.223 nan 8.300 nan 0.000 0.443 298 G N 1.360 110.239 108.800 0.132 0.000 2.192 298 G HA2 0.276 4.234 3.960 -0.002 0.000 0.258 298 G HA3 0.276 4.234 3.960 -0.002 0.000 0.258 298 G C 0.786 175.768 174.900 0.137 0.000 1.185 298 G CA 0.172 45.334 45.100 0.104 0.000 0.976 298 G HN 1.011 nan 8.290 nan 0.000 0.446 299 A N 2.717 125.614 122.820 0.129 0.000 2.248 299 A HA 0.142 4.461 4.320 -0.002 0.000 0.210 299 A C 1.996 179.707 177.584 0.211 0.000 1.174 299 A CA 1.781 53.902 52.037 0.139 0.000 0.750 299 A CB 0.013 19.072 19.000 0.098 0.000 0.780 299 A HN 0.588 nan 8.150 nan 0.000 0.478 300 T N -2.104 112.564 114.554 0.189 0.000 3.075 300 T HA 0.019 4.368 4.350 -0.002 0.000 0.251 300 T C 1.907 176.656 174.700 0.082 0.000 0.979 300 T CA 1.164 63.379 62.100 0.192 0.000 1.033 300 T CB 0.111 69.082 68.868 0.172 0.000 1.104 300 T HN 0.638 nan 8.240 nan 0.000 0.473 301 T N -0.967 113.629 114.554 0.070 0.000 3.040 301 T HA 0.421 4.770 4.350 -0.002 0.000 0.250 301 T C 1.897 176.637 174.700 0.066 0.000 1.058 301 T CA 0.910 63.037 62.100 0.045 0.000 0.988 301 T CB 0.147 69.032 68.868 0.028 0.000 0.993 301 T HN 0.501 nan 8.240 nan 0.000 0.519 302 G N 2.020 110.882 108.800 0.102 0.000 2.189 302 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.267 302 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.267 302 G C 0.289 175.309 174.900 0.199 0.000 0.975 302 G CA 0.151 45.330 45.100 0.132 0.000 0.644 302 G HN 0.674 nan 8.290 nan 0.000 0.537 303 R N 0.344 120.930 120.500 0.143 0.000 2.643 303 R HA 0.332 4.670 4.340 -0.002 0.000 0.270 303 R C 1.093 177.478 176.300 0.142 0.000 1.061 303 R CA -0.286 55.890 56.100 0.128 0.000 1.107 303 R CB 0.425 30.754 30.300 0.049 0.000 0.999 303 R HN 0.411 nan 8.270 nan 0.000 0.460 304 R N 2.199 122.754 120.500 0.092 0.000 2.543 304 R HA 0.060 4.399 4.340 -0.002 0.000 0.277 304 R C -0.508 175.643 176.300 -0.249 0.000 1.074 304 R CA -0.029 55.929 56.100 -0.237 0.000 1.076 304 R CB 0.631 30.851 30.300 -0.135 0.000 0.993 304 R HN 0.482 nan 8.270 nan 0.000 0.459 305 R N 3.337 123.614 120.500 -0.370 0.000 2.297 305 R HA 0.209 4.548 4.340 -0.002 0.000 0.308 305 R C -0.260 175.926 176.300 -0.189 0.000 1.029 305 R CA -0.592 55.372 56.100 -0.227 0.000 0.929 305 R CB 1.259 31.445 30.300 -0.189 0.000 1.046 305 R HN 0.557 nan 8.270 nan 0.000 0.461 306 R N 1.046 121.466 120.500 -0.133 0.000 2.537 306 R HA 0.093 4.432 4.340 -0.002 0.000 0.280 306 R C 0.170 176.510 176.300 0.066 0.000 1.058 306 R CA 0.210 56.275 56.100 -0.059 0.000 1.057 306 R CB 0.437 30.745 30.300 0.014 0.000 0.973 306 R HN 0.619 nan 8.270 nan 0.000 0.438 307 T N -1.075 113.484 114.554 0.010 0.000 2.924 307 T HA 0.837 5.186 4.350 -0.002 0.000 0.291 307 T C 0.187 174.819 174.700 -0.112 0.000 1.045 307 T CA -0.703 61.445 62.100 0.081 0.000 1.015 307 T CB 2.389 71.252 68.868 -0.010 0.000 1.103 307 T HN 0.692 nan 8.240 nan 0.000 0.496 308 G N -0.647 108.165 108.800 0.020 0.000 2.554 308 G HA2 0.525 4.484 3.960 -0.002 0.000 0.306 308 G HA3 0.525 4.484 3.960 -0.002 0.000 0.306 308 G C -2.005 172.908 174.900 0.022 0.000 1.320 308 G CA -1.265 43.684 45.100 -0.253 0.000 0.800 308 G HN 0.737 nan 8.290 nan 0.000 0.481 309 W N -0.504 120.897 121.300 0.169 0.000 2.283 309 W HA 0.568 5.227 4.660 -0.002 0.000 0.341 309 W C 0.483 177.218 176.519 0.361 0.000 1.206 309 W CA -0.724 56.771 57.345 0.251 0.000 1.294 309 W CB 1.034 30.604 29.460 0.183 0.000 1.154 309 W HN 0.372 nan 8.180 nan 0.000 0.613 310 L N 3.259 124.871 121.223 0.648 0.000 2.525 310 L HA 0.004 4.343 4.340 -0.002 0.000 0.278 310 L C -0.205 176.926 176.870 0.436 0.000 1.218 310 L CA 0.567 55.683 54.840 0.460 0.000 0.878 310 L CB -0.163 42.118 42.059 0.370 0.000 1.127 310 L HN 0.321 nan 8.230 nan 0.000 0.492 311 D N 2.881 123.509 120.400 0.380 0.000 2.464 311 D HA 0.208 4.847 4.640 -0.002 0.000 0.243 311 D C 0.603 177.017 176.300 0.189 0.000 1.104 311 D CA -0.206 54.008 54.000 0.357 0.000 0.883 311 D CB 1.069 42.179 40.800 0.518 0.000 1.050 311 D HN 0.702 nan 8.370 nan 0.000 0.524 312 T N 1.804 116.429 114.554 0.119 0.000 3.007 312 T HA -0.047 4.302 4.350 -0.002 0.000 0.270 312 T C 1.900 176.590 174.700 -0.017 0.000 1.107 312 T CA 0.586 62.706 62.100 0.034 0.000 1.118 312 T CB 0.342 69.220 68.868 0.016 0.000 0.889 312 T HN 0.278 nan 8.240 nan 0.000 0.506 313 V N 1.484 121.363 119.914 -0.058 0.000 2.302 313 V HA -0.061 4.058 4.120 -0.002 0.000 0.243 313 V C 2.887 178.896 176.094 -0.142 0.000 1.036 313 V CA 1.556 63.712 62.300 -0.240 0.000 1.020 313 V CB -1.196 30.213 31.823 -0.690 0.000 0.657 313 V HN 0.483 nan 8.190 nan 0.000 0.453 314 A N 0.060 122.890 122.820 0.017 0.000 1.883 314 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 314 A C 2.372 179.943 177.584 -0.023 0.000 1.186 314 A CA 2.153 54.236 52.037 0.077 0.000 0.624 314 A CB -0.857 18.235 19.000 0.154 0.000 0.822 314 A HN 0.320 nan 8.150 nan 0.000 0.444 315 V N -0.078 119.825 119.914 -0.018 0.000 2.469 315 V HA -0.278 3.841 4.120 -0.002 0.000 0.251 315 V C 2.577 178.699 176.094 0.047 0.000 1.064 315 V CA 2.264 64.567 62.300 0.004 0.000 1.066 315 V CB -0.843 30.979 31.823 -0.002 0.000 0.667 315 V HN 0.516 nan 8.190 nan 0.000 0.461 316 R N -0.591 119.914 120.500 0.008 0.000 2.189 316 R HA -0.095 4.244 4.340 -0.002 0.000 0.218 316 R C 2.449 178.727 176.300 -0.037 0.000 1.074 316 R CA 0.838 56.933 56.100 -0.008 0.000 0.991 316 R CB -0.187 30.090 30.300 -0.038 0.000 0.883 316 R HN 0.322 nan 8.270 nan 0.000 0.457 317 R N 0.942 121.416 120.500 -0.042 0.000 2.073 317 R HA 0.009 4.348 4.340 -0.002 0.000 0.229 317 R C 1.879 178.148 176.300 -0.053 0.000 1.120 317 R CA 1.701 57.774 56.100 -0.046 0.000 0.967 317 R CB -0.494 29.799 30.300 -0.012 0.000 0.862 317 R HN 0.160 nan 8.270 nan 0.000 0.436 318 A N -0.110 122.687 122.820 -0.038 0.000 1.933 318 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 318 A C 2.272 179.826 177.584 -0.050 0.000 1.175 318 A CA 1.629 53.643 52.037 -0.038 0.000 0.628 318 A CB -0.696 18.297 19.000 -0.011 0.000 0.814 318 A HN 0.174 nan 8.150 nan 0.000 0.444 319 V N 1.302 121.193 119.914 -0.037 0.000 2.233 319 V HA -0.395 3.724 4.120 -0.002 0.000 0.247 319 V C 2.900 178.918 176.094 -0.127 0.000 1.050 319 V CA 2.514 64.752 62.300 -0.104 0.000 1.010 319 V CB -1.153 30.617 31.823 -0.088 0.000 0.637 319 V HN 0.914 nan 8.190 nan 0.000 0.444 320 Q N -0.096 119.640 119.800 -0.107 0.000 2.046 320 Q HA -0.158 4.180 4.340 -0.002 0.000 0.200 320 Q C 2.248 178.165 176.000 -0.138 0.000 0.975 320 Q CA 1.831 57.563 55.803 -0.118 0.000 0.836 320 Q CB -0.591 28.086 28.738 -0.102 0.000 0.896 320 Q HN 0.535 nan 8.270 nan 0.000 0.428 321 L N 1.015 122.149 121.223 -0.149 0.000 2.079 321 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 321 L C 1.577 178.349 176.870 -0.163 0.000 1.081 321 L CA 1.106 55.828 54.840 -0.198 0.000 0.752 321 L CB -0.380 41.544 42.059 -0.225 0.000 0.896 321 L HN 0.397 nan 8.230 nan 0.000 0.433 322 N N -0.726 117.894 118.700 -0.134 0.000 2.236 322 N HA 0.005 4.744 4.740 -0.002 0.000 0.196 322 N C 0.419 175.838 175.510 -0.152 0.000 1.114 322 N CA 0.831 53.806 53.050 -0.125 0.000 0.859 322 N CB 0.504 38.936 38.487 -0.092 0.000 0.982 322 N HN 0.238 nan 8.380 nan 0.000 0.493 323 S N 0.214 115.815 115.700 -0.164 0.000 3.550 323 S HA -0.212 4.257 4.470 -0.002 0.000 0.372 323 S C 0.369 174.825 174.600 -0.240 0.000 0.966 323 S CA 0.179 58.267 58.200 -0.185 0.000 1.229 323 S CB -2.603 60.497 63.200 -0.168 0.000 0.917 323 S HN 0.338 nan 8.310 nan 0.000 0.496 324 L N 0.454 121.515 121.223 -0.270 0.000 2.529 324 L HA 0.054 4.393 4.340 -0.002 0.000 0.287 324 L C 1.582 178.184 176.870 -0.448 0.000 1.241 324 L CA 0.401 55.019 54.840 -0.371 0.000 0.857 324 L CB 0.174 41.935 42.059 -0.497 0.000 1.113 324 L HN 0.509 nan 8.230 nan 0.000 0.504 325 S N 0.224 115.558 115.700 -0.610 0.000 2.527 325 S HA 0.299 4.768 4.470 -0.002 0.000 0.227 325 S C 0.422 174.642 174.600 -0.634 0.000 1.059 325 S CA 0.385 58.124 58.200 -0.767 0.000 0.919 325 S CB 1.009 63.323 63.200 -1.477 0.000 0.805 325 S HN 0.908 nan 8.310 nan 0.000 0.500 326 G N -0.082 108.393 108.800 -0.542 0.000 2.559 326 G HA2 0.614 4.572 3.960 -0.002 0.000 0.291 326 G HA3 0.614 4.572 3.960 -0.002 0.000 0.291 326 G C -1.795 172.992 174.900 -0.189 0.000 1.424 326 G CA -0.757 44.198 45.100 -0.242 0.000 0.786 326 G HN 0.177 nan 8.290 nan 0.000 0.485 327 F N -1.070 118.899 119.950 0.032 0.000 2.575 327 F HA 0.621 5.147 4.527 -0.002 0.000 0.330 327 F C 0.193 176.017 175.800 0.039 0.000 1.056 327 F CA -0.809 57.205 58.000 0.024 0.000 0.964 327 F CB 2.586 41.588 39.000 0.003 0.000 1.258 327 F HN 0.583 nan 8.300 nan 0.000 0.484 328 C N 4.154 123.619 119.300 0.275 0.000 2.356 328 C HA 0.621 5.080 4.460 -0.002 0.000 0.324 328 C C -0.897 174.144 174.990 0.085 0.000 1.167 328 C CA -0.829 58.272 59.018 0.138 0.000 1.420 328 C CB -0.592 27.204 27.740 0.094 0.000 2.036 328 C HN 0.688 nan 8.230 nan 0.000 0.435 329 L N 7.526 128.787 121.223 0.063 0.000 2.315 329 L HA 0.573 4.912 4.340 -0.002 0.000 0.283 329 L C 0.735 177.639 176.870 0.056 0.000 1.089 329 L CA 1.043 55.901 54.840 0.030 0.000 0.833 329 L CB 1.032 43.116 42.059 0.042 0.000 1.170 329 L HN 0.886 nan 8.230 nan 0.000 0.442 330 T N 0.823 115.407 114.554 0.050 0.000 2.950 330 T HA 0.476 4.825 4.350 -0.002 0.000 0.288 330 T C 0.280 175.045 174.700 0.108 0.000 1.035 330 T CA -0.681 61.455 62.100 0.059 0.000 1.028 330 T CB 1.288 70.170 68.868 0.024 0.000 1.109 330 T HN 0.616 nan 8.240 nan 0.000 0.514 331 K N -0.275 120.204 120.400 0.131 0.000 3.020 331 K HA -0.190 4.129 4.320 -0.002 0.000 0.266 331 K C 0.892 177.674 176.600 0.304 0.000 1.067 331 K CA 0.527 56.946 56.287 0.221 0.000 0.780 331 K CB -1.570 31.086 32.500 0.260 0.000 1.220 331 K HN 0.530 nan 8.250 nan 0.000 0.483 332 L N 2.290 123.673 121.223 0.266 0.000 1.990 332 L HA -0.242 4.097 4.340 -0.002 0.000 0.213 332 L C 2.327 179.413 176.870 0.359 0.000 1.072 332 L CA 2.640 57.681 54.840 0.334 0.000 0.755 332 L CB -0.379 41.832 42.059 0.253 0.000 0.889 332 L HN 0.417 nan 8.230 nan 0.000 0.432 333 D N -1.180 119.394 120.400 0.289 0.000 2.254 333 D HA -0.224 4.414 4.640 -0.002 0.000 0.201 333 D C 1.933 178.398 176.300 0.275 0.000 0.998 333 D CA 1.746 55.934 54.000 0.314 0.000 0.885 333 D CB -0.811 40.192 40.800 0.339 0.000 0.915 333 D HN 0.374 nan 8.370 nan 0.000 0.460 334 V N 0.877 120.928 119.914 0.229 0.000 2.626 334 V HA -0.155 3.964 4.120 -0.002 0.000 0.252 334 V C 2.565 178.696 176.094 0.062 0.000 1.067 334 V CA 0.868 63.222 62.300 0.090 0.000 1.081 334 V CB -0.451 31.415 31.823 0.072 0.000 0.686 334 V HN 0.230 nan 8.190 nan 0.000 0.468 335 L N -0.639 120.664 121.223 0.133 0.000 2.552 335 L HA 0.058 4.397 4.340 -0.002 0.000 0.227 335 L C 0.335 177.098 176.870 -0.179 0.000 1.146 335 L CA 0.022 54.847 54.840 -0.024 0.000 0.858 335 L CB -0.515 41.470 42.059 -0.123 0.000 0.969 335 L HN 0.283 nan 8.230 nan 0.000 0.451 336 D N 1.584 122.022 120.400 0.064 0.000 2.531 336 D HA 0.213 4.852 4.640 -0.002 0.000 0.239 336 D C 1.175 177.476 176.300 0.001 0.000 1.144 336 D CA 1.341 55.376 54.000 0.058 0.000 0.869 336 D CB 0.691 41.632 40.800 0.235 0.000 1.160 336 D HN 0.283 nan 8.370 nan 0.000 0.484 337 G N 1.902 110.629 108.800 -0.120 0.000 2.204 337 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.244 337 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.244 337 G C -0.160 174.570 174.900 -0.283 0.000 1.062 337 G CA -0.409 44.621 45.100 -0.117 0.000 0.798 337 G HN 0.442 nan 8.290 nan 0.000 0.496 338 L N -0.798 120.192 121.223 -0.389 0.000 2.341 338 L HA 0.505 4.844 4.340 -0.002 0.000 0.278 338 L C 1.438 178.119 176.870 -0.315 0.000 1.005 338 L CA -1.044 53.548 54.840 -0.412 0.000 0.818 338 L CB 1.689 43.497 42.059 -0.417 0.000 1.259 338 L HN 0.106 nan 8.230 nan 0.000 0.418 339 K N 2.297 122.559 120.400 -0.229 0.000 2.032 339 K HA -0.112 4.207 4.320 -0.002 0.000 0.209 339 K C 0.161 176.666 176.600 -0.158 0.000 1.048 339 K CA 1.521 57.714 56.287 -0.157 0.000 0.927 339 K CB 0.272 32.701 32.500 -0.120 0.000 0.712 339 K HN 0.713 nan 8.250 nan 0.000 0.441 340 E N -1.107 118.990 120.200 -0.173 0.000 2.408 340 E HA 0.454 4.803 4.350 -0.002 0.000 0.275 340 E C -1.280 175.180 176.600 -0.233 0.000 0.935 340 E CA -1.185 55.102 56.400 -0.189 0.000 0.775 340 E CB 2.006 31.608 29.700 -0.162 0.000 1.277 340 E HN -0.079 nan 8.360 nan 0.000 0.455 341 V N -1.214 118.505 119.914 -0.324 0.000 2.709 341 V HA 0.712 4.830 4.120 -0.002 0.000 0.308 341 V C -0.660 175.057 176.094 -0.630 0.000 1.062 341 V CA -0.994 61.043 62.300 -0.438 0.000 0.901 341 V CB 1.326 32.951 31.823 -0.330 0.000 1.003 341 V HN 0.896 nan 8.190 nan 0.000 0.425 342 K N 3.834 123.453 120.400 -1.301 0.000 2.350 342 K HA 0.942 5.261 4.320 -0.002 0.000 0.241 342 K C -1.471 174.904 176.600 -0.375 0.000 0.994 342 K CA -1.006 54.759 56.287 -0.870 0.000 0.839 342 K CB 2.549 34.312 32.500 -1.229 0.000 1.244 342 K HN 0.793 nan 8.250 nan 0.000 0.443 343 L N -1.550 119.668 121.223 -0.009 0.000 2.422 343 L HA 0.549 4.888 4.340 -0.002 0.000 0.264 343 L C -0.822 176.248 176.870 0.333 0.000 0.984 343 L CA -0.951 54.027 54.840 0.230 0.000 0.819 343 L CB 1.488 43.653 42.059 0.177 0.000 1.330 343 L HN 0.859 nan 8.230 nan 0.000 0.410 344 C N 2.982 122.509 119.300 0.377 0.000 2.464 344 C HA 0.557 5.016 4.460 -0.002 0.000 0.370 344 C C 1.732 176.787 174.990 0.109 0.000 1.267 344 C CA 0.257 59.399 59.018 0.208 0.000 1.781 344 C CB -0.285 27.581 27.740 0.210 0.000 2.431 344 C HN 0.850 nan 8.230 nan 0.000 0.556 345 V N 3.842 123.787 119.914 0.052 0.000 3.565 345 V HA 0.589 4.708 4.120 -0.002 0.000 0.260 345 V C 0.729 176.801 176.094 -0.036 0.000 1.231 345 V CA 0.943 63.248 62.300 0.009 0.000 1.100 345 V CB -0.871 30.961 31.823 0.016 0.000 0.807 345 V HN 1.210 nan 8.190 nan 0.000 0.454 346 A N -1.072 121.736 122.820 -0.021 0.000 2.581 346 A HA 0.814 5.133 4.320 -0.002 0.000 0.290 346 A C -2.047 175.615 177.584 0.130 0.000 1.119 346 A CA -0.539 51.478 52.037 -0.033 0.000 0.670 346 A CB 1.186 20.177 19.000 -0.015 0.000 1.280 346 A HN 0.165 nan 8.150 nan 0.000 0.425 347 Y N -0.050 120.216 120.300 -0.056 0.000 2.409 347 Y HA 0.716 5.265 4.550 -0.002 0.000 0.343 347 Y C 0.270 176.142 175.900 -0.048 0.000 0.973 347 Y CA -1.269 56.797 58.100 -0.055 0.000 1.064 347 Y CB 1.889 40.310 38.460 -0.065 0.000 1.207 347 Y HN 0.762 nan 8.280 nan 0.000 0.452 348 R N 3.386 123.942 120.500 0.093 0.000 2.207 348 R HA 0.426 4.765 4.340 -0.002 0.000 0.334 348 R C -0.769 175.547 176.300 0.027 0.000 1.013 348 R CA -0.379 55.747 56.100 0.043 0.000 0.858 348 R CB 0.235 30.546 30.300 0.018 0.000 1.094 348 R HN 0.467 nan 8.270 nan 0.000 0.457 349 M N 6.995 126.613 119.600 0.030 0.000 2.242 349 M HA 0.230 4.709 4.480 -0.002 0.000 0.344 349 M C -1.360 174.947 176.300 0.012 0.000 1.140 349 M CA -2.754 52.556 55.300 0.016 0.000 1.160 349 M CB 0.703 33.312 32.600 0.015 0.000 1.491 349 M HN 0.445 nan 8.290 nan 0.000 0.459 350 P HA -0.178 nan 4.420 nan 0.000 0.222 350 P C 0.373 177.681 177.300 0.014 0.000 1.142 350 P CA 1.416 64.525 63.100 0.014 0.000 0.788 350 P CB -0.125 31.587 31.700 0.021 0.000 0.767 351 D N -1.661 118.746 120.400 0.013 0.000 2.328 351 D HA 0.100 4.739 4.640 -0.002 0.000 0.221 351 D C 1.463 177.769 176.300 0.010 0.000 1.072 351 D CA 0.423 54.429 54.000 0.011 0.000 0.850 351 D CB -0.566 40.240 40.800 0.010 0.000 0.922 351 D HN 0.245 nan 8.370 nan 0.000 0.516 352 G N 0.654 109.461 108.800 0.011 0.000 2.234 352 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.235 352 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.235 352 G C 0.386 175.292 174.900 0.010 0.000 0.997 352 G CA 0.032 45.138 45.100 0.010 0.000 0.623 352 G HN 0.610 nan 8.290 nan 0.000 0.514 353 R N 1.540 122.046 120.500 0.009 0.000 2.543 353 R HA 0.432 4.771 4.340 -0.002 0.000 0.277 353 R C 0.106 176.414 176.300 0.012 0.000 1.074 353 R CA 0.007 56.112 56.100 0.007 0.000 1.076 353 R CB 0.337 30.639 30.300 0.004 0.000 0.993 353 R HN 0.432 nan 8.270 nan 0.000 0.459 354 E N 2.909 123.114 120.200 0.009 0.000 2.249 354 E HA 0.307 4.656 4.350 -0.002 0.000 0.280 354 E C -1.426 175.176 176.600 0.003 0.000 1.016 354 E CA -0.690 55.718 56.400 0.012 0.000 0.830 354 E CB 1.491 31.195 29.700 0.007 0.000 1.081 354 E HN 0.286 nan 8.360 nan 0.000 0.395 355 V N 2.644 122.562 119.914 0.007 0.000 3.078 355 V HA 0.296 4.415 4.120 -0.002 0.000 0.311 355 V C 0.198 176.245 176.094 -0.078 0.000 1.138 355 V CA -0.339 61.946 62.300 -0.026 0.000 1.007 355 V CB 2.492 34.309 31.823 -0.010 0.000 1.045 355 V HN 0.943 nan 8.190 nan 0.000 0.432 356 T N -2.020 112.460 114.554 -0.123 0.000 3.200 356 T HA 0.288 4.637 4.350 -0.002 0.000 0.284 356 T C 0.208 174.765 174.700 -0.238 0.000 1.009 356 T CA -0.145 61.843 62.100 -0.185 0.000 0.907 356 T CB 0.221 69.017 68.868 -0.119 0.000 1.120 356 T HN 0.506 nan 8.240 nan 0.000 0.534 357 T N 2.930 117.344 114.554 -0.233 0.000 2.908 357 T HA 0.635 4.984 4.350 -0.002 0.000 0.290 357 T C -0.129 174.404 174.700 -0.279 0.000 1.034 357 T CA -0.428 61.543 62.100 -0.214 0.000 1.010 357 T CB 1.861 70.652 68.868 -0.129 0.000 1.068 357 T HN 0.493 nan 8.240 nan 0.000 0.481 358 T N 1.884 116.281 114.554 -0.262 0.000 2.918 358 T HA 0.693 5.042 4.350 -0.002 0.000 0.283 358 T C -2.628 171.875 174.700 -0.327 0.000 1.001 358 T CA -1.733 60.172 62.100 -0.324 0.000 1.041 358 T CB 0.928 69.664 68.868 -0.219 0.000 1.028 358 T HN 0.224 nan 8.240 nan 0.000 0.511 359 P HA 0.370 nan 4.420 nan 0.000 0.277 359 P C 0.518 177.734 177.300 -0.139 0.000 1.271 359 P CA -0.824 62.013 63.100 -0.439 0.000 0.795 359 P CB 0.717 31.985 31.700 -0.719 0.000 1.101 360 L N -0.276 121.010 121.223 0.104 0.000 2.496 360 L HA 0.308 4.647 4.340 -0.002 0.000 0.189 360 L C 1.190 178.357 176.870 0.494 0.000 1.308 360 L CA 0.083 55.094 54.840 0.285 0.000 0.912 360 L CB -1.308 40.850 42.059 0.166 0.000 1.148 360 L HN 0.331 nan 8.230 nan 0.000 0.537 361 A N -0.126 122.911 122.820 0.361 0.000 2.466 361 A HA 0.321 4.640 4.320 -0.002 0.000 0.238 361 A C 1.358 179.241 177.584 0.499 0.000 1.074 361 A CA 0.576 52.847 52.037 0.389 0.000 0.774 361 A CB 0.357 19.536 19.000 0.298 0.000 1.015 361 A HN 0.513 nan 8.150 nan 0.000 0.498 362 A N 1.175 124.228 122.820 0.388 0.000 1.903 362 A HA -0.240 4.078 4.320 -0.002 0.000 0.219 362 A C 1.612 179.427 177.584 0.384 0.000 1.191 362 A CA 2.434 54.663 52.037 0.321 0.000 0.638 362 A CB -0.821 18.415 19.000 0.392 0.000 0.823 362 A HN 0.830 nan 8.150 nan 0.000 0.451 363 D N 0.354 120.944 120.400 0.317 0.000 2.182 363 D HA -0.117 4.522 4.640 -0.002 0.000 0.201 363 D C 0.978 177.433 176.300 0.259 0.000 0.986 363 D CA 1.364 55.514 54.000 0.249 0.000 0.847 363 D CB -0.438 40.475 40.800 0.189 0.000 0.942 363 D HN 0.467 nan 8.370 nan 0.000 0.467 364 D N -1.011 119.570 120.400 0.301 0.000 2.378 364 D HA -0.096 4.543 4.640 -0.002 0.000 0.227 364 D C 1.071 177.494 176.300 0.205 0.000 1.012 364 D CA 0.267 54.392 54.000 0.207 0.000 0.905 364 D CB -0.291 40.593 40.800 0.140 0.000 0.895 364 D HN 0.446 nan 8.370 nan 0.000 0.532 365 W N 0.763 122.120 121.300 0.095 0.000 3.177 365 W HA 0.247 4.906 4.660 -0.002 0.000 0.309 365 W C 2.099 178.637 176.519 0.031 0.000 1.224 365 W CA -0.732 56.654 57.345 0.067 0.000 1.718 365 W CB 0.008 29.525 29.460 0.095 0.000 1.078 365 W HN -0.139 nan 8.180 nan 0.000 0.618 366 K N 0.339 120.886 120.400 0.244 0.000 2.148 366 K HA -0.199 4.120 4.320 -0.002 0.000 0.213 366 K C 1.628 178.285 176.600 0.096 0.000 1.050 366 K CA 1.920 58.294 56.287 0.146 0.000 0.932 366 K CB -0.511 32.058 32.500 0.115 0.000 0.717 366 K HN 0.210 nan 8.250 nan 0.000 0.462 367 G N 0.087 108.931 108.800 0.074 0.000 4.238 367 G HA2 0.215 4.174 3.960 -0.002 0.000 0.292 367 G HA3 0.215 4.174 3.960 -0.002 0.000 0.292 367 G C -0.576 174.335 174.900 0.018 0.000 1.036 367 G CA -0.037 45.088 45.100 0.042 0.000 0.812 367 G HN 0.202 nan 8.290 nan 0.000 0.489 368 V N -1.496 118.423 119.914 0.009 0.000 2.614 368 V HA 0.628 4.747 4.120 -0.002 0.000 0.291 368 V C -0.723 175.310 176.094 -0.103 0.000 1.049 368 V CA -0.615 61.639 62.300 -0.076 0.000 1.038 368 V CB 1.691 33.394 31.823 -0.199 0.000 0.980 368 V HN 0.059 nan 8.190 nan 0.000 0.481 369 E N 5.970 126.110 120.200 -0.100 0.000 2.227 369 E HA 0.567 4.916 4.350 -0.002 0.000 0.268 369 E C -2.770 173.759 176.600 -0.119 0.000 0.907 369 E CA -2.142 54.211 56.400 -0.078 0.000 0.786 369 E CB 2.352 32.037 29.700 -0.026 0.000 1.191 369 E HN 0.692 nan 8.360 nan 0.000 0.411 370 P HA 0.413 nan 4.420 nan 0.000 0.288 370 P C -0.354 176.717 177.300 -0.381 0.000 1.267 370 P CA -0.415 62.545 63.100 -0.234 0.000 0.815 370 P CB 1.101 32.560 31.700 -0.402 0.000 0.989 371 I N 3.677 124.094 120.570 -0.256 0.000 2.339 371 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 371 I C 0.068 176.074 176.117 -0.186 0.000 0.994 371 I CA -0.782 60.416 61.300 -0.171 0.000 1.191 371 I CB 0.680 38.661 38.000 -0.031 0.000 1.343 371 I HN 0.292 nan 8.210 nan 0.000 0.458 372 Y N 3.764 124.083 120.300 0.032 0.000 2.596 372 Y HA 0.530 5.079 4.550 -0.002 0.000 0.326 372 Y C 0.133 176.014 175.900 -0.031 0.000 1.167 372 Y CA -0.881 57.211 58.100 -0.013 0.000 1.246 372 Y CB 0.962 39.371 38.460 -0.085 0.000 1.347 372 Y HN 0.411 nan 8.280 nan 0.000 0.515 373 E N 0.221 120.510 120.200 0.149 0.000 2.241 373 E HA 0.341 4.690 4.350 -0.002 0.000 0.263 373 E C -1.474 175.111 176.600 -0.025 0.000 0.882 373 E CA -0.640 55.791 56.400 0.052 0.000 0.769 373 E CB 1.701 31.430 29.700 0.048 0.000 1.185 373 E HN 0.526 nan 8.360 nan 0.000 0.415 374 T N 4.298 118.813 114.554 -0.064 0.000 2.749 374 T HA 0.456 4.805 4.350 -0.002 0.000 0.287 374 T C 0.078 174.730 174.700 -0.081 0.000 0.970 374 T CA -0.354 61.654 62.100 -0.154 0.000 0.980 374 T CB 0.467 69.242 68.868 -0.155 0.000 0.924 374 T HN 0.265 nan 8.240 nan 0.000 0.456 375 M N 3.328 122.885 119.600 -0.071 0.000 2.724 375 M HA 0.459 4.938 4.480 -0.002 0.000 0.310 375 M C -2.575 173.721 176.300 -0.007 0.000 1.217 375 M CA -2.644 52.666 55.300 0.015 0.000 0.894 375 M CB 1.619 34.296 32.600 0.128 0.000 1.719 375 M HN 0.180 nan 8.290 nan 0.000 0.479 376 P HA 0.141 nan 4.420 nan 0.000 0.271 376 P C -0.243 177.087 177.300 0.049 0.000 1.218 376 P CA -0.017 63.103 63.100 0.034 0.000 0.780 376 P CB 0.495 32.242 31.700 0.078 0.000 0.901 377 G N 1.218 109.969 108.800 -0.083 0.000 2.531 377 G HA2 0.571 4.529 3.960 -0.002 0.000 0.253 377 G HA3 0.571 4.529 3.960 -0.002 0.000 0.253 377 G C -1.481 173.421 174.900 0.004 0.000 1.439 377 G CA -0.680 44.222 45.100 -0.329 0.000 1.056 377 G HN 0.640 nan 8.290 nan 0.000 0.555 378 W N -2.060 119.222 121.300 -0.030 0.000 3.425 378 W HA 0.541 5.200 4.660 -0.002 0.000 0.318 378 W C 0.478 176.998 176.519 0.001 0.000 1.201 378 W CA -0.356 56.984 57.345 -0.008 0.000 1.212 378 W CB 0.905 30.366 29.460 0.003 0.000 1.355 378 W HN 0.556 nan 8.180 nan 0.000 0.515 379 S N -0.373 115.435 115.700 0.181 0.000 2.478 379 S HA 0.052 4.521 4.470 -0.002 0.000 0.222 379 S C 0.219 174.917 174.600 0.163 0.000 1.008 379 S CA 0.190 58.454 58.200 0.106 0.000 0.928 379 S CB -0.239 62.995 63.200 0.055 0.000 0.781 379 S HN 0.545 nan 8.310 nan 0.000 0.518 380 E N 2.591 122.919 120.200 0.214 0.000 2.437 380 E HA 0.277 4.625 4.350 -0.002 0.000 0.263 380 E C -0.192 176.547 176.600 0.231 0.000 1.030 380 E CA 0.091 56.600 56.400 0.182 0.000 0.934 380 E CB 0.394 30.178 29.700 0.141 0.000 0.943 380 E HN 0.237 nan 8.360 nan 0.000 0.444 381 S N 1.071 116.874 115.700 0.173 0.000 2.505 381 S HA 0.118 4.587 4.470 -0.002 0.000 0.276 381 S C 0.739 175.458 174.600 0.199 0.000 1.274 381 S CA -0.098 58.218 58.200 0.194 0.000 1.053 381 S CB 0.202 63.493 63.200 0.152 0.000 0.919 381 S HN 0.613 nan 8.310 nan 0.000 0.490 382 T N 2.945 117.643 114.554 0.240 0.000 3.054 382 T HA 0.233 4.582 4.350 -0.002 0.000 0.255 382 T C 0.368 175.170 174.700 0.171 0.000 1.035 382 T CA -0.420 61.776 62.100 0.161 0.000 0.941 382 T CB -0.419 68.520 68.868 0.118 0.000 1.026 382 T HN 0.520 nan 8.240 nan 0.000 0.533 383 F N 3.200 123.203 119.950 0.088 0.000 2.612 383 F HA 0.376 4.902 4.527 -0.002 0.000 0.389 383 F C 1.548 177.379 175.800 0.052 0.000 1.055 383 F CA 1.146 59.188 58.000 0.071 0.000 1.232 383 F CB -0.143 38.896 39.000 0.064 0.000 1.044 383 F HN 0.418 nan 8.300 nan 0.000 0.560 384 G N 3.673 112.049 108.800 -0.707 0.000 2.196 384 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.268 384 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.268 384 G C 0.091 174.897 174.900 -0.157 0.000 0.975 384 G CA 0.175 44.998 45.100 -0.462 0.000 0.648 384 G HN 0.778 nan 8.290 nan 0.000 0.538 385 V N 1.380 121.243 119.914 -0.084 0.000 2.673 385 V HA 0.262 4.381 4.120 -0.002 0.000 0.303 385 V C 1.168 177.233 176.094 -0.048 0.000 1.046 385 V CA 0.978 63.257 62.300 -0.035 0.000 1.126 385 V CB 1.325 33.141 31.823 -0.013 0.000 0.934 385 V HN 0.363 nan 8.190 nan 0.000 0.487 386 K N 2.305 122.686 120.400 -0.032 0.000 2.438 386 K HA 0.386 4.704 4.320 -0.002 0.000 0.205 386 K C -0.440 176.150 176.600 -0.017 0.000 1.033 386 K CA -0.179 56.091 56.287 -0.028 0.000 1.089 386 K CB 0.684 33.170 32.500 -0.024 0.000 0.857 386 K HN 0.658 nan 8.250 nan 0.000 0.522 387 D N 0.081 120.471 120.400 -0.016 0.000 2.879 387 D HA 0.298 4.937 4.640 -0.002 0.000 0.236 387 D C 0.738 177.027 176.300 -0.019 0.000 1.171 387 D CA -0.507 53.486 54.000 -0.013 0.000 0.868 387 D CB 1.579 42.374 40.800 -0.008 0.000 1.598 387 D HN -0.223 nan 8.370 nan 0.000 0.497 388 R N 0.791 121.280 120.500 -0.018 0.000 2.091 388 R HA -0.095 4.244 4.340 -0.002 0.000 0.238 388 R C 1.785 178.067 176.300 -0.031 0.000 1.136 388 R CA 1.281 57.365 56.100 -0.027 0.000 0.959 388 R CB -0.200 30.087 30.300 -0.021 0.000 0.856 388 R HN 0.332 nan 8.270 nan 0.000 0.437 389 S N 0.153 115.842 115.700 -0.020 0.000 2.400 389 S HA -0.179 4.290 4.470 -0.002 0.000 0.234 389 S C 1.827 176.415 174.600 -0.020 0.000 1.049 389 S CA 1.500 59.690 58.200 -0.017 0.000 1.039 389 S CB -0.403 62.792 63.200 -0.008 0.000 0.856 389 S HN 0.664 nan 8.310 nan 0.000 0.465 390 G N 0.288 109.076 108.800 -0.020 0.000 3.026 390 G HA2 0.324 4.283 3.960 -0.002 0.000 0.208 390 G HA3 0.324 4.283 3.960 -0.002 0.000 0.208 390 G C 0.133 175.012 174.900 -0.035 0.000 1.169 390 G CA -0.142 44.948 45.100 -0.016 0.000 0.788 390 G HN 0.342 nan 8.290 nan 0.000 0.533 391 L N 1.454 122.638 121.223 -0.065 0.000 2.322 391 L HA 0.412 4.751 4.340 -0.002 0.000 0.279 391 L C -1.942 174.846 176.870 -0.138 0.000 1.036 391 L CA -2.255 52.509 54.840 -0.127 0.000 0.807 391 L CB 2.039 44.004 42.059 -0.157 0.000 1.226 391 L HN -0.096 nan 8.230 nan 0.000 0.433 392 P HA 0.062 nan 4.420 nan 0.000 0.274 392 P C -0.213 176.995 177.300 -0.152 0.000 1.237 392 P CA -0.459 62.566 63.100 -0.124 0.000 0.793 392 P CB 1.184 32.841 31.700 -0.072 0.000 0.977 393 Q N 2.074 121.835 119.800 -0.065 0.000 2.197 393 Q HA -0.188 4.150 4.340 -0.002 0.000 0.207 393 Q C 2.055 178.034 176.000 -0.035 0.000 0.984 393 Q CA 2.475 58.253 55.803 -0.042 0.000 0.869 393 Q CB -1.211 27.526 28.738 -0.001 0.000 0.906 393 Q HN 0.578 nan 8.270 nan 0.000 0.426 394 A N -0.118 122.703 122.820 0.002 0.000 1.902 394 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 394 A C 2.254 179.787 177.584 -0.085 0.000 1.181 394 A CA 1.806 53.920 52.037 0.127 0.000 0.623 394 A CB -1.083 18.149 19.000 0.387 0.000 0.818 394 A HN 0.494 nan 8.150 nan 0.000 0.443 395 A N -0.257 122.160 122.820 -0.671 0.000 1.898 395 A HA -0.009 4.310 4.320 -0.002 0.000 0.216 395 A C 2.161 179.530 177.584 -0.359 0.000 1.181 395 A CA 1.446 52.787 52.037 -1.160 0.000 0.620 395 A CB -0.595 17.588 19.000 -1.361 0.000 0.819 395 A HN 0.465 nan 8.150 nan 0.000 0.442 396 L N -0.412 120.679 121.223 -0.220 0.000 2.083 396 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 396 L C 2.342 179.205 176.870 -0.010 0.000 1.083 396 L CA 1.608 56.396 54.840 -0.086 0.000 0.752 396 L CB -0.724 41.294 42.059 -0.067 0.000 0.899 396 L HN 0.513 nan 8.230 nan 0.000 0.433 397 N N -0.836 117.876 118.700 0.019 0.000 2.058 397 N HA -0.267 4.472 4.740 -0.002 0.000 0.191 397 N C 1.926 177.512 175.510 0.127 0.000 1.037 397 N CA 1.252 54.345 53.050 0.071 0.000 0.848 397 N CB -0.280 38.263 38.487 0.092 0.000 1.021 397 N HN 0.200 nan 8.380 nan 0.000 0.422 398 Y N 2.115 122.448 120.300 0.054 0.000 2.139 398 Y HA -0.234 4.315 4.550 -0.002 0.000 0.282 398 Y C 1.987 177.925 175.900 0.064 0.000 1.179 398 Y CA 1.419 59.589 58.100 0.115 0.000 1.161 398 Y CB -0.369 38.246 38.460 0.259 0.000 0.970 398 Y HN 0.052 nan 8.280 nan 0.000 0.511 399 I N -0.075 120.537 120.570 0.070 0.000 2.142 399 I HA -0.313 3.856 4.170 -0.002 0.000 0.240 399 I C 2.492 178.585 176.117 -0.041 0.000 1.078 399 I CA 1.695 62.981 61.300 -0.023 0.000 1.343 399 I CB -0.510 37.499 38.000 0.016 0.000 1.046 399 I HN 0.076 nan 8.210 nan 0.000 0.405 400 K N 1.327 121.721 120.400 -0.009 0.000 2.063 400 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 400 K C 2.121 178.712 176.600 -0.016 0.000 1.048 400 K CA 1.571 57.856 56.287 -0.004 0.000 0.928 400 K CB -0.401 32.103 32.500 0.007 0.000 0.713 400 K HN -0.022 nan 8.250 nan 0.000 0.442 401 R N 0.777 121.262 120.500 -0.025 0.000 2.094 401 R HA -0.014 4.325 4.340 -0.002 0.000 0.239 401 R C 2.313 178.572 176.300 -0.069 0.000 1.137 401 R CA 1.970 58.049 56.100 -0.035 0.000 0.943 401 R CB -0.852 29.435 30.300 -0.022 0.000 0.850 401 R HN 0.349 nan 8.270 nan 0.000 0.433 402 I N 0.473 120.955 120.570 -0.147 0.000 2.194 402 I HA -0.314 3.855 4.170 -0.002 0.000 0.246 402 I C 2.112 178.212 176.117 -0.028 0.000 1.093 402 I CA 1.893 63.105 61.300 -0.147 0.000 1.355 402 I CB -0.418 37.420 38.000 -0.271 0.000 1.046 402 I HN 0.345 nan 8.210 nan 0.000 0.413 403 E N 0.670 120.871 120.200 0.002 0.000 2.051 403 E HA -0.240 4.109 4.350 -0.002 0.000 0.192 403 E C 2.089 178.709 176.600 0.033 0.000 0.991 403 E CA 1.301 57.736 56.400 0.058 0.000 0.799 403 E CB -0.164 29.564 29.700 0.047 0.000 0.748 403 E HN 0.528 nan 8.360 nan 0.000 0.449 404 E N 0.957 121.162 120.200 0.008 0.000 2.033 404 E HA -0.221 4.128 4.350 -0.002 0.000 0.199 404 E C 2.246 178.848 176.600 0.003 0.000 1.011 404 E CA 1.116 57.518 56.400 0.003 0.000 0.815 404 E CB -0.233 29.465 29.700 -0.002 0.000 0.755 404 E HN 0.212 nan 8.360 nan 0.000 0.451 405 L N 0.638 121.860 121.223 -0.001 0.000 2.127 405 L HA -0.187 4.151 4.340 -0.002 0.000 0.211 405 L C 2.727 179.604 176.870 0.011 0.000 1.089 405 L CA 1.626 56.465 54.840 -0.002 0.000 0.757 405 L CB -0.607 41.446 42.059 -0.010 0.000 0.899 405 L HN 0.383 nan 8.230 nan 0.000 0.434 406 T N -5.100 109.481 114.554 0.044 0.000 3.039 406 T HA 0.219 4.568 4.350 -0.002 0.000 0.250 406 T C 1.476 176.195 174.700 0.032 0.000 1.052 406 T CA 0.519 62.666 62.100 0.078 0.000 1.125 406 T CB 0.557 69.573 68.868 0.246 0.000 0.908 406 T HN 0.372 nan 8.240 nan 0.000 0.473 407 G N 0.728 109.541 108.800 0.023 0.000 2.137 407 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.237 407 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.237 407 G C -0.092 174.779 174.900 -0.049 0.000 1.002 407 G CA -0.032 45.057 45.100 -0.018 0.000 0.702 407 G HN 0.825 nan 8.290 nan 0.000 0.515 408 V N 1.739 121.637 119.914 -0.026 0.000 2.638 408 V HA 0.622 4.741 4.120 -0.002 0.000 0.306 408 V C -1.901 174.192 176.094 -0.001 0.000 1.052 408 V CA -1.600 60.619 62.300 -0.136 0.000 0.885 408 V CB 2.585 34.120 31.823 -0.481 0.000 0.999 408 V HN 0.189 nan 8.190 nan 0.000 0.424 409 P HA 0.328 nan 4.420 nan 0.000 0.275 409 P C -0.586 176.788 177.300 0.123 0.000 1.227 409 P CA -0.120 63.009 63.100 0.049 0.000 0.781 409 P CB 1.212 32.923 31.700 0.017 0.000 0.906 410 I N 3.438 124.102 120.570 0.156 0.000 2.269 410 I HA 0.052 4.221 4.170 -0.002 0.000 0.293 410 I C 0.921 177.109 176.117 0.119 0.000 1.106 410 I CA 0.009 61.422 61.300 0.187 0.000 1.248 410 I CB 0.217 38.300 38.000 0.138 0.000 1.444 410 I HN 0.189 nan 8.210 nan 0.000 0.497 411 D N 5.948 126.426 120.400 0.129 0.000 2.277 411 D HA 0.185 4.824 4.640 -0.002 0.000 0.208 411 D C 0.426 176.763 176.300 0.061 0.000 0.962 411 D CA 1.244 55.299 54.000 0.091 0.000 0.865 411 D CB 0.490 41.362 40.800 0.120 0.000 0.939 411 D HN 0.361 nan 8.370 nan 0.000 0.510 412 I N 0.343 120.956 120.570 0.072 0.000 2.722 412 I HA 0.336 4.505 4.170 -0.002 0.000 0.295 412 I C -0.986 175.161 176.117 0.049 0.000 1.161 412 I CA -0.783 60.544 61.300 0.044 0.000 1.032 412 I CB 2.820 40.839 38.000 0.031 0.000 1.244 412 I HN -0.367 nan 8.210 nan 0.000 0.421 413 I N 3.498 124.087 120.570 0.032 0.000 2.466 413 I HA 0.325 4.493 4.170 -0.002 0.000 0.289 413 I C -0.198 175.930 176.117 0.018 0.000 1.026 413 I CA -0.385 60.935 61.300 0.033 0.000 1.078 413 I CB 2.125 40.142 38.000 0.028 0.000 1.249 413 I HN 0.447 nan 8.210 nan 0.000 0.429 414 S N 2.868 118.583 115.700 0.025 0.000 2.462 414 S HA 0.537 5.006 4.470 -0.002 0.000 0.294 414 S C 0.319 174.922 174.600 0.006 0.000 1.144 414 S CA -0.339 57.865 58.200 0.007 0.000 1.088 414 S CB 0.713 63.922 63.200 0.015 0.000 1.009 414 S HN 0.742 nan 8.310 nan 0.000 0.484 415 T N 0.874 115.396 114.554 -0.054 0.000 3.415 415 T HA 0.645 4.994 4.350 -0.002 0.000 0.282 415 T C 0.293 174.823 174.700 -0.283 0.000 1.007 415 T CA -0.020 62.024 62.100 -0.094 0.000 0.958 415 T CB -0.210 68.590 68.868 -0.113 0.000 1.171 415 T HN 1.137 nan 8.240 nan 0.000 0.500 416 G N 2.068 110.765 108.800 -0.171 0.000 2.350 416 G HA2 0.373 4.332 3.960 -0.002 0.000 0.305 416 G HA3 0.373 4.332 3.960 -0.002 0.000 0.305 416 G C -2.737 172.136 174.900 -0.044 0.000 1.479 416 G CA -0.565 44.413 45.100 -0.203 0.000 0.949 416 G HN -0.148 nan 8.290 nan 0.000 0.651 417 P HA 0.028 nan 4.420 nan 0.000 0.222 417 P C 0.278 177.595 177.300 0.029 0.000 1.153 417 P CA 0.692 63.827 63.100 0.058 0.000 0.798 417 P CB 0.217 31.977 31.700 0.100 0.000 0.796 418 D N 0.450 120.857 120.400 0.012 0.000 2.414 418 D HA -0.036 4.603 4.640 -0.002 0.000 0.242 418 D C 1.487 177.781 176.300 -0.011 0.000 1.129 418 D CA -0.086 53.918 54.000 0.006 0.000 0.885 418 D CB 0.994 41.799 40.800 0.009 0.000 1.198 418 D HN -0.110 nan 8.370 nan 0.000 0.437 419 R N 1.584 122.086 120.500 0.003 0.000 2.140 419 R HA -0.223 4.116 4.340 -0.002 0.000 0.250 419 R C 1.691 177.986 176.300 -0.009 0.000 1.150 419 R CA 2.355 58.457 56.100 0.003 0.000 0.966 419 R CB -0.328 29.979 30.300 0.012 0.000 0.869 419 R HN 0.555 nan 8.270 nan 0.000 0.445 420 T N -2.670 111.874 114.554 -0.016 0.000 3.100 420 T HA 0.083 4.432 4.350 -0.002 0.000 0.253 420 T C 0.346 175.016 174.700 -0.049 0.000 1.118 420 T CA 0.066 62.152 62.100 -0.023 0.000 1.058 420 T CB 0.158 69.018 68.868 -0.013 0.000 0.953 420 T HN 0.313 nan 8.240 nan 0.000 0.515 421 E N 2.182 122.331 120.200 -0.085 0.000 1.972 421 E HA 0.321 4.670 4.350 -0.002 0.000 0.292 421 E C -0.719 175.814 176.600 -0.110 0.000 1.193 421 E CA -0.214 56.096 56.400 -0.150 0.000 1.228 421 E CB -0.064 29.463 29.700 -0.289 0.000 1.167 421 E HN 0.384 nan 8.360 nan 0.000 0.479 422 T N 0.868 115.382 114.554 -0.066 0.000 2.840 422 T HA 0.410 4.759 4.350 -0.002 0.000 0.317 422 T C -0.654 174.031 174.700 -0.025 0.000 1.401 422 T CA -0.866 61.211 62.100 -0.039 0.000 1.028 422 T CB 1.228 70.084 68.868 -0.021 0.000 1.317 422 T HN 0.123 nan 8.240 nan 0.000 0.495 423 M N 2.064 121.656 119.600 -0.014 0.000 2.253 423 M HA 0.548 5.027 4.480 -0.002 0.000 0.314 423 M C -0.951 175.349 176.300 0.001 0.000 1.019 423 M CA -0.516 54.780 55.300 -0.007 0.000 0.932 423 M CB 1.859 34.455 32.600 -0.006 0.000 1.606 423 M HN 0.398 nan 8.290 nan 0.000 0.430 424 I N 4.280 124.851 120.570 0.002 0.000 2.291 424 I HA 0.158 4.327 4.170 -0.002 0.000 0.290 424 I C 0.627 176.747 176.117 0.005 0.000 1.050 424 I CA -0.157 61.144 61.300 0.002 0.000 1.245 424 I CB 1.024 39.024 38.000 0.001 0.000 1.405 424 I HN 0.818 nan 8.210 nan 0.000 0.478 425 L N 5.597 126.826 121.223 0.010 0.000 2.209 425 L HA 0.195 4.534 4.340 -0.002 0.000 0.207 425 L C 1.109 177.986 176.870 0.011 0.000 1.094 425 L CA 0.639 55.487 54.840 0.013 0.000 0.790 425 L CB -0.105 41.967 42.059 0.021 0.000 0.932 425 L HN 0.518 nan 8.230 nan 0.000 0.447 426 R N 0.336 120.838 120.500 0.004 0.000 2.508 426 R HA 0.100 4.438 4.340 -0.002 0.000 0.283 426 R C -1.681 174.582 176.300 -0.062 0.000 1.120 426 R CA -0.519 55.575 56.100 -0.009 0.000 0.958 426 R CB 1.479 31.789 30.300 0.017 0.000 1.215 426 R HN -0.158 nan 8.270 nan 0.000 0.427 427 D N 5.851 126.207 120.400 -0.073 0.000 2.325 427 D HA 0.139 4.778 4.640 -0.002 0.000 0.251 427 D C -1.671 174.457 176.300 -0.285 0.000 1.196 427 D CA -1.932 51.993 54.000 -0.126 0.000 0.866 427 D CB 1.864 42.656 40.800 -0.013 0.000 1.101 427 D HN 0.282 nan 8.370 nan 0.000 0.476 428 P HA -0.155 nan 4.420 nan 0.000 0.217 428 P C 1.239 178.151 177.300 -0.647 0.000 1.151 428 P CA 1.158 63.587 63.100 -1.118 0.000 0.849 428 P CB -0.032 30.884 31.700 -1.308 0.000 0.787 429 F N -0.694 119.025 119.950 -0.385 0.000 2.333 429 F HA -0.149 4.377 4.527 -0.001 0.000 0.300 429 F C 1.779 177.391 175.800 -0.315 0.000 1.083 429 F CA 0.657 58.386 58.000 -0.452 0.000 1.395 429 F CB -0.251 38.480 39.000 -0.448 0.000 1.056 429 F HN -0.037 nan 8.300 nan 0.000 0.529 430 D N 0.032 120.427 120.400 -0.009 0.000 2.277 430 D HA 0.104 4.742 4.640 -0.002 0.000 0.209 430 D C 1.429 177.735 176.300 0.009 0.000 0.970 430 D CA 0.481 54.499 54.000 0.031 0.000 0.874 430 D CB -0.325 40.501 40.800 0.042 0.000 0.982 430 D HN 0.109 nan 8.370 nan 0.000 0.504 431 A N 0.000 122.803 122.820 -0.028 0.000 2.254 431 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 431 A CA 0.000 52.060 52.037 0.039 0.000 0.836 431 A CB 0.000 19.072 19.000 0.120 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486