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 2w3s_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLEWLRAE GLTGTKEGCN EGDCGACTVM DATA SEQUENCE IRDAAGSRAV NACLMMLPQI AGKALRTIEG IAAPDGRLHP VQQAMIDHHG DATA SEQUENCE SQCGFCTPGF IVSMAAAHDR DRKDYDDLLA GNLCRCTGYA PILRAAEAAA DATA SEQUENCE GEPPADWLQA DAAFTLXXXX XXXXXXXXPA FLPETSDALA DWYLAHPEAT DATA SEQUENCE LIAGGTDVSL WVTKALRDLP EVAFLSHCKD LAQIRETPDG YGIGAGVTIA DATA SEQUENCE ALRAFAEGPH PALAGLLRRF ASEQVRQVAT IGGNIANGSP IGDGPPALIA DATA SEQUENCE MGASLTLRRG QERRRMPLED FFLEYRKQDR RPGEFVESVT LPKSAPGLRC DATA SEQUENCE YKLSKRFDQD ISAVCGCLNL TLKGSKIETA RIAFGGMAGV PKRAAAFEAA DATA SEQUENCE LIGQDFREDT IAAALPLLAQ DFTPLSDMRA SAAYRMNAAQ AMALRYVREL DATA SEQUENCE SGEAVAVLEV MP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 E N 5.890 126.091 120.200 0.002 0.000 2.179 2 E HA 0.777 5.127 4.350 -0.000 0.000 0.275 2 E C -1.278 175.307 176.600 -0.024 0.000 0.945 2 E CA -0.730 55.664 56.400 -0.009 0.000 0.792 2 E CB 1.737 31.431 29.700 -0.010 0.000 1.125 2 E HN 0.712 nan 8.360 nan 0.000 0.397 3 I N 0.145 120.696 120.570 -0.032 0.000 3.170 3 I HA 0.911 5.081 4.170 -0.000 0.000 0.312 3 I C -1.004 175.075 176.117 -0.064 0.000 1.085 3 I CA -1.169 60.113 61.300 -0.030 0.000 0.999 3 I CB 2.248 40.248 38.000 -0.001 0.000 1.233 3 I HN 0.520 nan 8.210 nan 0.000 0.467 4 A N 2.452 125.259 122.820 -0.022 0.000 2.455 4 A HA 0.886 5.206 4.320 -0.000 0.000 0.300 4 A C -1.170 176.475 177.584 0.101 0.000 1.040 4 A CA -0.441 51.545 52.037 -0.086 0.000 0.697 4 A CB 1.147 20.148 19.000 0.002 0.000 1.265 4 A HN 0.938 nan 8.150 nan 0.000 0.407 5 F N -0.017 119.928 119.950 -0.009 0.000 2.668 5 F HA 0.755 5.281 4.527 -0.000 0.000 0.309 5 F C -1.535 173.997 175.800 -0.447 0.000 1.117 5 F CA -1.410 56.461 58.000 -0.214 0.000 0.951 5 F CB 1.184 40.061 39.000 -0.204 0.000 1.323 5 F HN 0.473 nan 8.300 nan 0.000 0.451 6 L N 2.937 123.811 121.223 -0.581 0.000 2.275 6 L HA 0.702 5.042 4.340 -0.000 0.000 0.288 6 L C -1.295 175.542 176.870 -0.055 0.000 1.046 6 L CA -0.644 53.907 54.840 -0.482 0.000 0.805 6 L CB 1.252 42.811 42.059 -0.834 0.000 1.193 6 L HN 0.783 nan 8.230 nan 0.000 0.426 7 L N 5.852 127.110 121.223 0.057 0.000 2.316 7 L HA 0.516 4.856 4.340 -0.000 0.000 0.280 7 L C -0.204 176.714 176.870 0.080 0.000 1.006 7 L CA 0.014 54.943 54.840 0.148 0.000 0.836 7 L CB 0.601 42.850 42.059 0.318 0.000 1.221 7 L HN 0.745 nan 8.230 nan 0.000 0.418 8 N N 4.367 123.103 118.700 0.060 0.000 2.725 8 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 8 N C 0.955 176.497 175.510 0.053 0.000 1.031 8 N CA 1.300 54.387 53.050 0.062 0.000 0.720 8 N CB -1.080 37.443 38.487 0.060 0.000 0.930 8 N HN 1.200 nan 8.380 nan 0.000 0.543 9 G N -1.172 107.652 108.800 0.040 0.000 2.162 9 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 9 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 9 G C -0.116 174.798 174.900 0.024 0.000 0.976 9 G CA 0.846 45.970 45.100 0.040 0.000 0.655 9 G HN 0.585 nan 8.290 nan 0.000 0.533 10 E N 0.453 120.660 120.200 0.011 0.000 2.221 10 E HA 0.528 4.878 4.350 -0.000 0.000 0.268 10 E C 0.041 176.623 176.600 -0.031 0.000 0.933 10 E CA -0.217 56.186 56.400 0.005 0.000 0.809 10 E CB 1.276 30.985 29.700 0.016 0.000 1.190 10 E HN 0.280 nan 8.360 nan 0.000 0.406 11 T N 0.648 115.187 114.554 -0.024 0.000 2.845 11 T HA 0.581 4.930 4.350 -0.000 0.000 0.288 11 T C -0.086 174.540 174.700 -0.122 0.000 0.980 11 T CA -0.835 61.230 62.100 -0.058 0.000 1.071 11 T CB 1.135 70.035 68.868 0.054 0.000 0.941 11 T HN 0.208 nan 8.240 nan 0.000 0.487 12 R N 1.384 121.706 120.500 -0.298 0.000 2.483 12 R HA 0.376 4.715 4.340 -0.000 0.000 0.303 12 R C -0.670 175.263 176.300 -0.611 0.000 0.987 12 R CA -0.560 55.276 56.100 -0.441 0.000 0.881 12 R CB 1.102 31.066 30.300 -0.559 0.000 1.177 12 R HN 0.613 nan 8.270 nan 0.000 0.451 13 R N 2.708 123.014 120.500 -0.323 0.000 2.265 13 R HA 0.537 4.877 4.340 -0.000 0.000 0.319 13 R C -0.830 175.350 176.300 -0.200 0.000 1.006 13 R CA -0.860 55.089 56.100 -0.251 0.000 0.880 13 R CB 1.814 32.045 30.300 -0.114 0.000 1.077 13 R HN 0.184 nan 8.270 nan 0.000 0.454 14 V N 3.609 123.411 119.914 -0.187 0.000 2.531 14 V HA 0.252 4.372 4.120 -0.000 0.000 0.301 14 V C -0.098 175.990 176.094 -0.009 0.000 1.034 14 V CA -0.975 61.293 62.300 -0.053 0.000 0.865 14 V CB 1.952 33.753 31.823 -0.036 0.000 0.995 14 V HN 0.621 nan 8.190 nan 0.000 0.424 15 R N 4.895 125.413 120.500 0.031 0.000 2.343 15 R HA 0.363 4.703 4.340 -0.000 0.000 0.326 15 R C -0.503 175.827 176.300 0.050 0.000 1.055 15 R CA 0.205 56.326 56.100 0.035 0.000 0.961 15 R CB -0.057 30.269 30.300 0.043 0.000 0.978 15 R HN 0.646 nan 8.270 nan 0.000 0.443 16 I N 4.206 124.796 120.570 0.034 0.000 2.472 16 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 16 I C 0.690 176.842 176.117 0.057 0.000 1.016 16 I CA 0.170 61.495 61.300 0.042 0.000 1.348 16 I CB 1.431 39.446 38.000 0.024 0.000 1.417 16 I HN 0.753 nan 8.210 nan 0.000 0.521 17 E N 2.503 122.746 120.200 0.070 0.000 2.744 17 E HA 0.076 4.426 4.350 -0.000 0.000 0.210 17 E C -1.048 175.599 176.600 0.077 0.000 0.950 17 E CA 0.066 56.508 56.400 0.070 0.000 1.282 17 E CB 0.846 30.587 29.700 0.069 0.000 1.123 17 E HN 0.535 nan 8.360 nan 0.000 0.544 18 D N 0.611 121.062 120.400 0.086 0.000 2.752 18 D HA 0.068 4.708 4.640 -0.000 0.000 0.242 18 D C -2.091 174.272 176.300 0.105 0.000 1.295 18 D CA -1.466 52.589 54.000 0.093 0.000 0.846 18 D CB 1.069 41.926 40.800 0.095 0.000 1.454 18 D HN -0.143 nan 8.370 nan 0.000 0.535 19 P HA -0.067 nan 4.420 nan 0.000 0.225 19 P C 1.226 178.661 177.300 0.225 0.000 1.148 19 P CA 0.713 63.927 63.100 0.190 0.000 0.779 19 P CB 0.388 32.241 31.700 0.255 0.000 0.780 20 T N -1.686 112.969 114.554 0.168 0.000 3.067 20 T HA -0.009 4.341 4.350 -0.000 0.000 0.257 20 T C 0.976 175.744 174.700 0.114 0.000 1.105 20 T CA -0.040 62.155 62.100 0.157 0.000 1.104 20 T CB -0.407 68.533 68.868 0.121 0.000 0.925 20 T HN 0.132 nan 8.240 nan 0.000 0.498 21 Q N 1.942 121.802 119.800 0.100 0.000 2.428 21 Q HA 0.103 4.443 4.340 -0.000 0.000 0.276 21 Q C -0.212 175.827 176.000 0.065 0.000 1.059 21 Q CA -0.022 55.837 55.803 0.092 0.000 0.923 21 Q CB 0.488 29.296 28.738 0.117 0.000 1.283 21 Q HN 0.488 nan 8.270 nan 0.000 0.447 22 S N 2.639 118.383 115.700 0.072 0.000 2.565 22 S HA 0.154 4.623 4.470 -0.000 0.000 0.290 22 S C 0.755 175.401 174.600 0.076 0.000 1.150 22 S CA -0.906 57.319 58.200 0.043 0.000 1.058 22 S CB 1.385 64.606 63.200 0.035 0.000 1.032 22 S HN 0.739 nan 8.310 nan 0.000 0.510 23 L N 2.602 123.831 121.223 0.011 0.000 2.021 23 L HA -0.094 4.245 4.340 -0.000 0.000 0.215 23 L C 2.074 179.023 176.870 0.131 0.000 1.074 23 L CA 1.956 56.818 54.840 0.037 0.000 0.760 23 L CB -1.332 40.672 42.059 -0.091 0.000 0.889 23 L HN 0.891 nan 8.230 nan 0.000 0.433 24 L N -0.193 121.069 121.223 0.065 0.000 1.990 24 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 24 L C 2.516 179.431 176.870 0.076 0.000 1.072 24 L CA 2.048 56.922 54.840 0.057 0.000 0.755 24 L CB -0.971 41.106 42.059 0.030 0.000 0.889 24 L HN 0.392 nan 8.230 nan 0.000 0.432 25 E N -1.069 119.185 120.200 0.091 0.000 2.085 25 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 25 E C 1.934 178.588 176.600 0.090 0.000 0.994 25 E CA 1.715 58.164 56.400 0.083 0.000 0.801 25 E CB -1.000 28.755 29.700 0.092 0.000 0.743 25 E HN 0.728 nan 8.360 nan 0.000 0.453 26 W N 1.845 123.143 121.300 -0.003 0.000 2.315 26 W HA -0.191 4.468 4.660 -0.000 0.000 0.323 26 W C 2.225 178.749 176.519 0.009 0.000 1.233 26 W CA 1.813 59.161 57.345 0.006 0.000 1.267 26 W CB -0.547 28.911 29.460 -0.002 0.000 1.160 26 W HN -0.017 nan 8.180 nan 0.000 0.474 27 L N 0.123 121.389 121.223 0.071 0.000 2.012 27 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 27 L C 2.708 179.460 176.870 -0.197 0.000 1.073 27 L CA 1.788 56.568 54.840 -0.101 0.000 0.748 27 L CB -0.945 41.154 42.059 0.065 0.000 0.891 27 L HN -0.046 nan 8.230 nan 0.000 0.431 28 R N -0.230 120.208 120.500 -0.105 0.000 2.092 28 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 28 R C 2.454 178.675 176.300 -0.132 0.000 1.119 28 R CA 1.149 57.195 56.100 -0.089 0.000 0.970 28 R CB -0.503 29.777 30.300 -0.033 0.000 0.864 28 R HN 0.365 nan 8.270 nan 0.000 0.440 29 A N 1.603 124.317 122.820 -0.176 0.000 1.883 29 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 29 A C 1.834 179.248 177.584 -0.284 0.000 1.186 29 A CA 1.403 53.316 52.037 -0.207 0.000 0.624 29 A CB -0.279 18.592 19.000 -0.215 0.000 0.822 29 A HN 0.171 nan 8.150 nan 0.000 0.444 30 E N -1.378 118.543 120.200 -0.465 0.000 2.333 30 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 30 E C 1.414 177.875 176.600 -0.232 0.000 1.007 30 E CA 0.919 57.060 56.400 -0.430 0.000 0.845 30 E CB -0.418 28.897 29.700 -0.643 0.000 0.766 30 E HN 0.934 nan 8.360 nan 0.000 0.507 31 G N 0.893 109.584 108.800 -0.181 0.000 2.157 31 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.239 31 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.239 31 G C 0.379 175.227 174.900 -0.087 0.000 0.982 31 G CA 0.116 45.151 45.100 -0.108 0.000 0.650 31 G HN 0.282 nan 8.290 nan 0.000 0.527 32 L N 1.974 123.135 121.223 -0.103 0.000 2.416 32 L HA 0.173 4.512 4.340 -0.000 0.000 0.243 32 L C 2.017 178.856 176.870 -0.052 0.000 1.373 32 L CA 0.489 55.289 54.840 -0.066 0.000 1.227 32 L CB -0.008 42.017 42.059 -0.056 0.000 1.428 32 L HN 0.241 nan 8.230 nan 0.000 0.425 33 T N 0.389 114.916 114.554 -0.046 0.000 3.098 33 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 33 T C 1.758 176.431 174.700 -0.045 0.000 1.145 33 T CA 1.199 63.276 62.100 -0.037 0.000 1.092 33 T CB 0.081 68.935 68.868 -0.024 0.000 0.908 33 T HN 0.748 nan 8.240 nan 0.000 0.526 34 G N 0.604 109.375 108.800 -0.049 0.000 2.421 34 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 34 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 34 G C 0.750 175.590 174.900 -0.099 0.000 1.143 34 G CA 0.349 45.409 45.100 -0.066 0.000 0.784 34 G HN 0.461 nan 8.290 nan 0.000 0.541 35 T N 2.501 117.009 114.554 -0.077 0.000 2.799 35 T HA 0.384 4.734 4.350 -0.000 0.000 0.296 35 T C -0.103 174.529 174.700 -0.112 0.000 0.947 35 T CA -0.016 62.032 62.100 -0.087 0.000 1.141 35 T CB 1.312 70.153 68.868 -0.045 0.000 0.891 35 T HN -0.014 nan 8.240 nan 0.000 0.533 36 K N 2.728 123.017 120.400 -0.186 0.000 2.156 36 K HA 0.345 4.665 4.320 -0.000 0.000 0.254 36 K C -0.018 176.542 176.600 -0.066 0.000 0.950 36 K CA -0.691 55.450 56.287 -0.243 0.000 0.849 36 K CB 2.145 34.163 32.500 -0.804 0.000 1.100 36 K HN 0.648 nan 8.250 nan 0.000 0.434 37 E N 0.985 121.239 120.200 0.090 0.000 2.115 37 E HA 0.272 4.622 4.350 -0.000 0.000 0.282 37 E C 0.097 176.849 176.600 0.252 0.000 0.987 37 E CA -0.286 56.194 56.400 0.134 0.000 0.797 37 E CB 0.728 30.494 29.700 0.111 0.000 1.086 37 E HN 0.817 nan 8.360 nan 0.000 0.397 38 G N 2.408 111.327 108.800 0.198 0.000 2.944 38 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.220 38 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.220 38 G C 0.794 175.764 174.900 0.117 0.000 1.100 38 G CA 0.595 45.829 45.100 0.223 0.000 0.780 38 G HN 0.703 nan 8.290 nan 0.000 0.539 39 C N -3.285 116.067 119.300 0.086 0.000 5.077 39 C HA 0.363 4.823 4.460 -0.000 0.000 0.403 39 C C 0.913 175.934 174.990 0.052 0.000 1.589 39 C CA 0.181 59.235 59.018 0.060 0.000 2.057 39 C CB -0.984 26.788 27.740 0.052 0.000 2.762 39 C HN 0.352 nan 8.230 nan 0.000 0.560 40 N N 1.714 120.445 118.700 0.052 0.000 2.710 40 N HA -0.271 4.469 4.740 -0.000 0.000 0.249 40 N C 0.470 176.002 175.510 0.038 0.000 1.059 40 N CA 1.291 54.368 53.050 0.044 0.000 0.720 40 N CB -0.515 38.001 38.487 0.049 0.000 0.983 40 N HN 0.934 nan 8.380 nan 0.000 0.544 41 E N -1.952 118.267 120.200 0.032 0.000 2.673 41 E HA 0.143 4.493 4.350 -0.000 0.000 0.215 41 E C 1.028 177.640 176.600 0.020 0.000 0.935 41 E CA 0.719 57.137 56.400 0.031 0.000 1.341 41 E CB 0.410 30.133 29.700 0.037 0.000 1.277 41 E HN 0.473 nan 8.360 nan 0.000 0.667 42 G N 1.442 110.251 108.800 0.014 0.000 2.254 42 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.225 42 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.225 42 G C 0.674 175.577 174.900 0.004 0.000 1.003 42 G CA 0.467 45.570 45.100 0.004 0.000 0.622 42 G HN 0.307 nan 8.290 nan 0.000 0.507 43 D N -0.349 120.058 120.400 0.013 0.000 2.194 43 D HA 0.077 4.717 4.640 -0.000 0.000 0.204 43 D C 2.528 178.839 176.300 0.017 0.000 0.964 43 D CA 1.836 55.845 54.000 0.015 0.000 0.846 43 D CB -0.094 40.720 40.800 0.023 0.000 0.962 43 D HN 0.799 nan 8.370 nan 0.000 0.490 44 C N -2.120 117.192 119.300 0.020 0.000 2.865 44 C HA 0.612 5.072 4.460 -0.000 0.000 0.280 44 C C 2.111 177.093 174.990 -0.012 0.000 1.255 44 C CA 0.413 59.449 59.018 0.029 0.000 1.705 44 C CB -0.141 27.636 27.740 0.063 0.000 2.080 44 C HN 0.393 nan 8.230 nan 0.000 0.591 45 G N 0.884 109.661 108.800 -0.039 0.000 2.205 45 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.261 45 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.261 45 G C 1.347 176.189 174.900 -0.097 0.000 0.980 45 G CA 0.825 45.869 45.100 -0.095 0.000 0.632 45 G HN 1.504 nan 8.290 nan 0.000 0.533 46 A N 0.005 122.795 122.820 -0.050 0.000 2.076 46 A HA 0.079 4.399 4.320 -0.000 0.000 0.220 46 A C 2.451 179.973 177.584 -0.103 0.000 1.160 46 A CA 2.501 54.495 52.037 -0.072 0.000 0.653 46 A CB -0.937 18.053 19.000 -0.016 0.000 0.801 46 A HN 1.826 nan 8.150 nan 0.000 0.455 47 C N -2.544 116.715 119.300 -0.068 0.000 2.780 47 C HA 0.355 4.815 4.460 -0.000 0.000 0.287 47 C C 0.817 175.770 174.990 -0.061 0.000 1.288 47 C CA -0.452 58.529 59.018 -0.061 0.000 1.713 47 C CB -1.992 25.730 27.740 -0.031 0.000 1.955 47 C HN 0.312 nan 8.230 nan 0.000 0.613 48 T N 3.497 118.006 114.554 -0.075 0.000 2.738 48 T HA 0.314 4.664 4.350 -0.000 0.000 0.277 48 T C 0.531 175.194 174.700 -0.062 0.000 0.981 48 T CA 0.854 62.910 62.100 -0.074 0.000 1.211 48 T CB -0.109 68.701 68.868 -0.097 0.000 0.932 48 T HN 0.727 nan 8.240 nan 0.000 0.522 49 V N 2.109 121.989 119.914 -0.057 0.000 3.093 49 V HA 0.718 4.838 4.120 -0.000 0.000 0.320 49 V C -0.153 175.909 176.094 -0.053 0.000 1.093 49 V CA -1.448 60.820 62.300 -0.052 0.000 1.016 49 V CB 2.080 33.871 31.823 -0.055 0.000 1.096 49 V HN 0.806 nan 8.190 nan 0.000 0.452 50 M N 3.256 122.828 119.600 -0.047 0.000 2.181 50 M HA 0.658 5.138 4.480 -0.000 0.000 0.323 50 M C -1.067 175.202 176.300 -0.051 0.000 1.004 50 M CA -0.743 54.531 55.300 -0.043 0.000 0.941 50 M CB 1.232 33.814 32.600 -0.029 0.000 1.579 50 M HN 0.861 nan 8.290 nan 0.000 0.427 51 I N 1.992 122.527 120.570 -0.058 0.000 2.562 51 I HA 0.675 4.845 4.170 -0.000 0.000 0.301 51 I C -0.801 175.293 176.117 -0.039 0.000 1.003 51 I CA -0.823 60.438 61.300 -0.064 0.000 1.127 51 I CB 1.802 39.748 38.000 -0.090 0.000 1.304 51 I HN 0.767 nan 8.210 nan 0.000 0.446 52 R N 3.861 124.346 120.500 -0.024 0.000 2.502 52 R HA 0.368 4.708 4.340 -0.000 0.000 0.298 52 R C -1.639 174.677 176.300 0.026 0.000 1.018 52 R CA -0.331 55.769 56.100 -0.000 0.000 0.899 52 R CB 1.468 31.774 30.300 0.010 0.000 1.181 52 R HN 0.989 nan 8.270 nan 0.000 0.444 53 D N 3.734 124.149 120.400 0.025 0.000 2.707 53 D HA 0.265 4.905 4.640 -0.000 0.000 0.223 53 D C 0.784 177.109 176.300 0.042 0.000 1.208 53 D CA -0.099 53.932 54.000 0.053 0.000 1.081 53 D CB -0.074 40.749 40.800 0.039 0.000 1.216 53 D HN 0.311 nan 8.370 nan 0.000 0.633 54 A N -0.455 122.385 122.820 0.034 0.000 2.014 54 A HA 0.271 4.591 4.320 -0.000 0.000 0.218 54 A C 2.027 179.615 177.584 0.006 0.000 1.163 54 A CA 1.894 53.944 52.037 0.020 0.000 0.652 54 A CB -1.154 17.854 19.000 0.014 0.000 0.808 54 A HN 0.623 nan 8.150 nan 0.000 0.449 55 A N -1.511 121.307 122.820 -0.002 0.000 2.238 55 A HA 0.477 4.797 4.320 -0.000 0.000 0.208 55 A C 1.335 178.913 177.584 -0.011 0.000 1.177 55 A CA 1.342 53.372 52.037 -0.012 0.000 0.804 55 A CB -0.829 18.157 19.000 -0.023 0.000 0.823 55 A HN 1.954 nan 8.150 nan 0.000 0.482 56 G N -1.183 107.615 108.800 -0.004 0.000 2.352 56 G HA2 0.280 4.240 3.960 -0.000 0.000 0.324 56 G HA3 0.280 4.240 3.960 -0.000 0.000 0.324 56 G C -0.174 174.723 174.900 -0.005 0.000 1.249 56 G CA -0.132 44.966 45.100 -0.004 0.000 1.053 56 G HN 1.472 nan 8.290 nan 0.000 0.492 57 S N -0.536 115.159 115.700 -0.008 0.000 2.607 57 S HA 0.930 5.400 4.470 -0.000 0.000 0.303 57 S C -0.115 174.475 174.600 -0.018 0.000 1.086 57 S CA 0.281 58.474 58.200 -0.012 0.000 0.995 57 S CB 2.301 65.497 63.200 -0.006 0.000 1.084 57 S HN 1.676 nan 8.310 nan 0.000 0.507 58 R N -0.077 120.408 120.500 -0.025 0.000 2.716 58 R HA 0.756 5.096 4.340 -0.000 0.000 0.271 58 R C -1.667 174.613 176.300 -0.033 0.000 1.028 58 R CA -1.186 54.898 56.100 -0.028 0.000 0.883 58 R CB 1.137 31.416 30.300 -0.034 0.000 1.250 58 R HN 0.817 nan 8.270 nan 0.000 0.465 59 A N 1.334 124.136 122.820 -0.031 0.000 2.276 59 A HA 0.638 4.958 4.320 -0.000 0.000 0.316 59 A C -0.011 177.546 177.584 -0.044 0.000 1.229 59 A CA -0.431 51.583 52.037 -0.038 0.000 0.851 59 A CB 1.012 19.993 19.000 -0.032 0.000 1.165 59 A HN 0.849 nan 8.150 nan 0.000 0.513 60 V N 0.463 120.345 119.914 -0.054 0.000 3.160 60 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 60 V C -0.764 175.295 176.094 -0.058 0.000 1.181 60 V CA -1.440 60.827 62.300 -0.056 0.000 1.047 60 V CB 2.091 33.873 31.823 -0.067 0.000 1.068 60 V HN 0.710 nan 8.190 nan 0.000 0.441 61 N N 1.869 120.538 118.700 -0.052 0.000 2.411 61 N HA 0.363 5.103 4.740 -0.000 0.000 0.259 61 N C 1.016 176.496 175.510 -0.051 0.000 1.103 61 N CA 0.483 53.505 53.050 -0.047 0.000 0.954 61 N CB 1.726 40.192 38.487 -0.035 0.000 1.085 61 N HN 1.049 nan 8.380 nan 0.000 0.485 62 A N 1.533 124.324 122.820 -0.048 0.000 2.225 62 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 62 A C 2.091 179.658 177.584 -0.028 0.000 1.164 62 A CA 0.880 52.890 52.037 -0.045 0.000 0.710 62 A CB -0.539 18.442 19.000 -0.031 0.000 0.780 62 A HN 0.874 nan 8.150 nan 0.000 0.473 63 C N -2.347 116.940 119.300 -0.020 0.000 2.541 63 C HA 0.277 4.737 4.460 -0.000 0.000 0.284 63 C C 2.165 177.148 174.990 -0.013 0.000 1.341 63 C CA 0.497 59.512 59.018 -0.004 0.000 1.732 63 C CB -1.329 26.416 27.740 0.007 0.000 2.126 63 C HN 0.407 nan 8.230 nan 0.000 0.505 64 L N 0.515 121.724 121.223 -0.024 0.000 2.456 64 L HA 0.112 4.452 4.340 -0.000 0.000 0.224 64 L C 1.214 178.055 176.870 -0.048 0.000 1.148 64 L CA 0.680 55.500 54.840 -0.033 0.000 0.825 64 L CB -0.434 41.606 42.059 -0.033 0.000 0.937 64 L HN 0.507 nan 8.230 nan 0.000 0.450 65 M N 0.425 119.988 119.600 -0.062 0.000 2.268 65 M HA 0.425 4.905 4.480 -0.000 0.000 0.344 65 M C -0.582 175.649 176.300 -0.115 0.000 1.106 65 M CA -0.174 55.065 55.300 -0.101 0.000 1.010 65 M CB 1.685 34.210 32.600 -0.125 0.000 1.649 65 M HN -0.104 nan 8.290 nan 0.000 0.443 66 M N 3.562 123.065 119.600 -0.161 0.000 2.471 66 M HA 0.309 4.789 4.480 -0.000 0.000 0.309 66 M C 0.745 176.851 176.300 -0.324 0.000 1.186 66 M CA -0.505 54.683 55.300 -0.187 0.000 1.008 66 M CB 1.365 33.902 32.600 -0.106 0.000 1.551 66 M HN 0.795 nan 8.290 nan 0.000 0.477 67 L N 1.540 122.588 121.223 -0.292 0.000 2.046 67 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 67 L C -0.676 175.975 176.870 -0.364 0.000 1.077 67 L CA 1.700 56.319 54.840 -0.367 0.000 0.747 67 L CB -1.224 40.624 42.059 -0.352 0.000 0.896 67 L HN 0.557 nan 8.230 nan 0.000 0.432 68 P HA -0.204 nan 4.420 nan 0.000 0.219 68 P C 1.326 178.421 177.300 -0.342 0.000 1.146 68 P CA 1.178 64.045 63.100 -0.388 0.000 0.808 68 P CB 0.059 31.419 31.700 -0.566 0.000 0.779 69 Q N -0.664 118.827 119.800 -0.516 0.000 2.226 69 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 69 Q C 1.869 177.751 176.000 -0.198 0.000 0.975 69 Q CA 1.040 56.609 55.803 -0.390 0.000 0.866 69 Q CB -0.552 27.936 28.738 -0.417 0.000 0.915 69 Q HN 0.396 nan 8.270 nan 0.000 0.440 70 I N -3.431 117.017 120.570 -0.205 0.000 3.883 70 I HA 0.369 4.539 4.170 -0.000 0.000 0.326 70 I C 0.381 176.488 176.117 -0.017 0.000 1.283 70 I CA -0.540 60.642 61.300 -0.195 0.000 1.161 70 I CB 0.049 37.778 38.000 -0.450 0.000 1.012 70 I HN -0.161 nan 8.210 nan 0.000 0.421 71 A N 1.843 124.716 122.820 0.089 0.000 2.584 71 A HA 0.341 4.661 4.320 -0.000 0.000 0.239 71 A C 1.568 179.251 177.584 0.164 0.000 1.043 71 A CA 0.696 52.797 52.037 0.106 0.000 0.756 71 A CB -0.876 18.068 19.000 -0.093 0.000 0.963 71 A HN 1.280 nan 8.150 nan 0.000 0.511 72 G N 1.848 110.802 108.800 0.258 0.000 2.283 72 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.280 72 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.280 72 G C 0.103 175.271 174.900 0.446 0.000 1.029 72 G CA 1.048 46.376 45.100 0.380 0.000 0.840 72 G HN 0.924 nan 8.290 nan 0.000 0.505 73 K N -0.748 119.847 120.400 0.324 0.000 2.400 73 K HA 0.778 5.098 4.320 -0.000 0.000 0.246 73 K C -0.103 176.469 176.600 -0.047 0.000 0.995 73 K CA -0.396 55.988 56.287 0.160 0.000 0.840 73 K CB 2.181 34.710 32.500 0.049 0.000 1.293 73 K HN 0.498 nan 8.250 nan 0.000 0.445 74 A N 1.734 124.517 122.820 -0.062 0.000 2.274 74 A HA 0.476 4.796 4.320 -0.000 0.000 0.309 74 A C -1.107 176.423 177.584 -0.091 0.000 1.226 74 A CA -0.506 51.438 52.037 -0.155 0.000 0.853 74 A CB 0.225 19.180 19.000 -0.075 0.000 1.146 74 A HN 0.503 nan 8.150 nan 0.000 0.518 75 L N 2.548 123.719 121.223 -0.086 0.000 2.305 75 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 75 L C -0.256 176.603 176.870 -0.019 0.000 1.013 75 L CA -0.309 54.487 54.840 -0.073 0.000 0.819 75 L CB 1.401 43.386 42.059 -0.122 0.000 1.227 75 L HN 0.702 nan 8.230 nan 0.000 0.417 76 R N 2.240 122.730 120.500 -0.016 0.000 2.437 76 R HA 0.733 5.073 4.340 -0.000 0.000 0.310 76 R C -0.537 175.766 176.300 0.004 0.000 0.955 76 R CA -0.143 55.965 56.100 0.014 0.000 0.851 76 R CB 1.418 31.733 30.300 0.025 0.000 1.161 76 R HN 0.830 nan 8.270 nan 0.000 0.446 77 T N 0.338 114.903 114.554 0.019 0.000 2.905 77 T HA 0.286 4.636 4.350 -0.000 0.000 0.283 77 T C 1.176 175.881 174.700 0.008 0.000 1.031 77 T CA -0.696 61.408 62.100 0.006 0.000 1.002 77 T CB 0.760 69.636 68.868 0.012 0.000 1.200 77 T HN 0.369 nan 8.240 nan 0.000 0.560 78 I N 1.682 122.247 120.570 -0.008 0.000 2.118 78 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 78 I C 2.374 178.496 176.117 0.009 0.000 1.070 78 I CA 1.989 63.285 61.300 -0.007 0.000 1.327 78 I CB -0.717 37.268 38.000 -0.025 0.000 1.034 78 I HN 0.853 nan 8.210 nan 0.000 0.405 79 E N -0.068 120.134 120.200 0.004 0.000 2.501 79 E HA -0.093 4.257 4.350 -0.000 0.000 0.203 79 E C 1.264 177.875 176.600 0.018 0.000 1.072 79 E CA 0.930 57.333 56.400 0.005 0.000 0.885 79 E CB -0.695 29.003 29.700 -0.004 0.000 0.813 79 E HN 0.649 nan 8.360 nan 0.000 0.556 80 G N 0.897 109.722 108.800 0.041 0.000 4.543 80 G HA2 0.284 4.244 3.960 -0.000 0.000 0.286 80 G HA3 0.284 4.244 3.960 -0.000 0.000 0.286 80 G C 0.791 175.781 174.900 0.150 0.000 1.112 80 G CA -0.385 44.755 45.100 0.067 0.000 0.870 80 G HN 0.033 nan 8.290 nan 0.000 0.540 81 I N 0.652 121.315 120.570 0.154 0.000 3.081 81 I HA 0.208 4.378 4.170 -0.000 0.000 0.274 81 I C 1.764 178.147 176.117 0.444 0.000 1.178 81 I CA 0.278 61.734 61.300 0.261 0.000 1.460 81 I CB -0.356 37.697 38.000 0.088 0.000 1.137 81 I HN 0.206 nan 8.210 nan 0.000 0.443 82 A N 1.514 124.453 122.820 0.198 0.000 2.386 82 A HA 0.579 4.899 4.320 -0.000 0.000 0.248 82 A C 0.654 178.016 177.584 -0.370 0.000 1.082 82 A CA 0.057 52.122 52.037 0.046 0.000 0.789 82 A CB 0.190 19.171 19.000 -0.032 0.000 1.025 82 A HN 0.297 nan 8.150 nan 0.000 0.490 83 A N 2.350 124.563 122.820 -1.012 0.000 2.386 83 A HA 0.514 4.834 4.320 -0.000 0.000 0.246 83 A C -1.334 175.799 177.584 -0.753 0.000 1.089 83 A CA -0.794 50.199 52.037 -1.740 0.000 0.790 83 A CB -0.530 17.361 19.000 -1.848 0.000 1.042 83 A HN 0.602 nan 8.150 nan 0.000 0.497 84 P HA -0.137 nan 4.420 nan 0.000 0.216 84 P C 0.446 177.615 177.300 -0.218 0.000 1.153 84 P CA 1.767 64.699 63.100 -0.281 0.000 0.848 84 P CB -0.193 31.397 31.700 -0.183 0.000 0.787 85 D N -2.298 117.968 120.400 -0.224 0.000 2.392 85 D HA 0.083 4.723 4.640 -0.000 0.000 0.228 85 D C 1.394 177.604 176.300 -0.149 0.000 1.003 85 D CA 0.898 54.807 54.000 -0.152 0.000 0.917 85 D CB -0.718 40.008 40.800 -0.124 0.000 0.890 85 D HN 0.259 nan 8.370 nan 0.000 0.532 86 G N 0.471 109.154 108.800 -0.195 0.000 2.284 86 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 86 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 86 G C 0.442 175.250 174.900 -0.152 0.000 1.009 86 G CA -0.205 44.806 45.100 -0.149 0.000 0.625 86 G HN 0.539 nan 8.290 nan 0.000 0.501 87 R N 1.604 121.995 120.500 -0.182 0.000 2.583 87 R HA 0.372 4.712 4.340 -0.000 0.000 0.274 87 R C 1.165 177.412 176.300 -0.089 0.000 0.998 87 R CA -0.105 55.923 56.100 -0.120 0.000 1.081 87 R CB 0.007 30.246 30.300 -0.101 0.000 0.940 87 R HN 0.365 nan 8.270 nan 0.000 0.413 88 L N 2.316 123.547 121.223 0.014 0.000 2.394 88 L HA 0.084 4.424 4.340 -0.000 0.000 0.229 88 L C 0.982 178.001 176.870 0.249 0.000 1.225 88 L CA -0.095 54.805 54.840 0.100 0.000 0.829 88 L CB -0.020 42.085 42.059 0.078 0.000 1.195 88 L HN 0.643 nan 8.230 nan 0.000 0.548 89 H N 1.267 120.445 119.070 0.181 0.000 2.472 89 H HA 0.197 4.753 4.556 -0.000 0.000 0.338 89 H C -1.964 173.385 175.328 0.037 0.000 1.133 89 H CA -2.122 54.034 56.048 0.179 0.000 1.216 89 H CB 2.201 32.043 29.762 0.134 0.000 1.497 89 H HN 0.212 nan 8.280 nan 0.000 0.500 90 P HA -0.224 nan 4.420 nan 0.000 0.218 90 P C 1.695 179.078 177.300 0.139 0.000 1.154 90 P CA 1.007 64.100 63.100 -0.010 0.000 0.872 90 P CB 0.300 31.926 31.700 -0.123 0.000 0.790 91 V N 0.300 120.407 119.914 0.323 0.000 2.261 91 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 91 V C 2.845 179.002 176.094 0.106 0.000 1.047 91 V CA 2.047 64.449 62.300 0.170 0.000 1.015 91 V CB -1.337 30.502 31.823 0.027 0.000 0.642 91 V HN 0.171 nan 8.190 nan 0.000 0.446 92 Q N -0.724 119.151 119.800 0.125 0.000 2.096 92 Q HA -0.315 4.025 4.340 -0.000 0.000 0.204 92 Q C 2.309 178.347 176.000 0.063 0.000 0.982 92 Q CA 1.998 57.850 55.803 0.082 0.000 0.850 92 Q CB -0.252 28.547 28.738 0.102 0.000 0.901 92 Q HN 0.591 nan 8.270 nan 0.000 0.422 93 Q N 0.802 120.648 119.800 0.077 0.000 2.050 93 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 93 Q C 1.935 177.959 176.000 0.039 0.000 0.980 93 Q CA 1.820 57.649 55.803 0.043 0.000 0.840 93 Q CB -0.473 28.291 28.738 0.044 0.000 0.898 93 Q HN 0.359 nan 8.270 nan 0.000 0.424 94 A N 0.486 123.353 122.820 0.078 0.000 1.859 94 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 94 A C 2.064 179.713 177.584 0.109 0.000 1.198 94 A CA 2.244 54.361 52.037 0.133 0.000 0.629 94 A CB -0.769 18.304 19.000 0.121 0.000 0.830 94 A HN 0.489 nan 8.150 nan 0.000 0.446 95 M N -0.409 119.220 119.600 0.049 0.000 2.108 95 M HA -0.183 4.297 4.480 -0.000 0.000 0.257 95 M C 2.185 178.462 176.300 -0.038 0.000 1.071 95 M CA 1.505 56.809 55.300 0.008 0.000 1.093 95 M CB -1.362 31.234 32.600 -0.006 0.000 1.345 95 M HN 0.489 nan 8.290 nan 0.000 0.403 96 I N -0.110 120.426 120.570 -0.055 0.000 2.179 96 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 96 I C 1.950 177.908 176.117 -0.266 0.000 1.088 96 I CA 1.231 62.456 61.300 -0.126 0.000 1.357 96 I CB -0.726 37.225 38.000 -0.082 0.000 1.051 96 I HN 0.232 nan 8.210 nan 0.000 0.409 97 D N 0.206 120.474 120.400 -0.220 0.000 2.097 97 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 97 D C 1.810 177.802 176.300 -0.513 0.000 0.989 97 D CA 1.698 55.481 54.000 -0.363 0.000 0.827 97 D CB -0.449 40.149 40.800 -0.336 0.000 0.966 97 D HN 0.483 nan 8.370 nan 0.000 0.456 98 H N -0.682 118.296 119.070 -0.154 0.000 2.529 98 H HA 0.158 4.714 4.556 -0.000 0.000 0.277 98 H C -0.204 175.165 175.328 0.068 0.000 1.004 98 H CA 0.033 56.071 56.048 -0.017 0.000 1.167 98 H CB -0.180 29.577 29.762 -0.009 0.000 1.445 98 H HN 0.201 nan 8.280 nan 0.000 0.554 99 H N -1.416 117.669 119.070 0.025 0.000 2.839 99 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 99 H C 1.271 176.584 175.328 -0.025 0.000 1.224 99 H CA 0.573 56.617 56.048 -0.007 0.000 1.144 99 H CB -1.510 28.244 29.762 -0.013 0.000 1.372 99 H HN 0.658 nan 8.280 nan 0.000 0.408 100 G N 0.608 109.424 108.800 0.026 0.000 3.374 100 G HA2 0.252 4.212 3.960 -0.000 0.000 0.252 100 G HA3 0.252 4.212 3.960 -0.000 0.000 0.252 100 G C 0.366 175.201 174.900 -0.108 0.000 1.326 100 G CA 0.710 45.773 45.100 -0.061 0.000 1.133 100 G HN 0.473 nan 8.290 nan 0.000 0.528 101 S N -1.497 114.174 115.700 -0.048 0.000 2.543 101 S HA 0.459 4.929 4.470 -0.000 0.000 0.273 101 S C -0.108 174.489 174.600 -0.005 0.000 1.152 101 S CA -0.625 57.553 58.200 -0.036 0.000 0.910 101 S CB 1.860 65.051 63.200 -0.016 0.000 1.105 101 S HN 0.198 nan 8.310 nan 0.000 0.465 102 Q N 1.415 121.212 119.800 -0.004 0.000 2.546 102 Q HA 0.134 4.474 4.340 -0.000 0.000 0.203 102 Q C 1.977 177.990 176.000 0.022 0.000 0.740 102 Q CA 0.824 56.631 55.803 0.007 0.000 0.879 102 Q CB -0.106 28.626 28.738 -0.010 0.000 1.265 102 Q HN 0.966 nan 8.270 nan 0.000 0.585 103 C N -0.737 118.583 119.300 0.033 0.000 2.563 103 C HA 0.547 5.007 4.460 -0.000 0.000 0.268 103 C C 1.718 176.765 174.990 0.095 0.000 1.365 103 C CA 0.534 59.586 59.018 0.056 0.000 1.754 103 C CB -0.346 27.427 27.740 0.055 0.000 1.932 103 C HN 0.803 nan 8.230 nan 0.000 0.536 104 G N 0.153 109.008 108.800 0.092 0.000 2.299 104 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.237 104 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.237 104 G C 0.557 175.530 174.900 0.123 0.000 1.027 104 G CA 0.533 45.687 45.100 0.091 0.000 0.619 104 G HN 0.521 nan 8.290 nan 0.000 0.513 105 F N 1.850 121.819 119.950 0.032 0.000 2.287 105 F HA -0.085 4.442 4.527 -0.000 0.000 0.301 105 F C 2.648 178.485 175.800 0.062 0.000 1.069 105 F CA 2.516 60.540 58.000 0.039 0.000 1.372 105 F CB -0.052 38.966 39.000 0.030 0.000 1.056 105 F HN 0.718 nan 8.300 nan 0.000 0.523 106 C N -2.921 116.462 119.300 0.139 0.000 3.183 106 C HA 0.291 4.751 4.460 -0.000 0.000 0.285 106 C C 2.238 177.359 174.990 0.218 0.000 1.313 106 C CA 0.360 59.468 59.018 0.150 0.000 1.711 106 C CB -1.222 26.698 27.740 0.300 0.000 2.135 106 C HN 0.272 nan 8.230 nan 0.000 0.651 107 T N 3.190 117.827 114.554 0.138 0.000 2.708 107 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 107 T C -0.462 174.301 174.700 0.104 0.000 1.037 107 T CA 2.369 64.550 62.100 0.136 0.000 1.146 107 T CB -1.373 67.528 68.868 0.055 0.000 0.865 107 T HN 0.407 nan 8.240 nan 0.000 0.435 108 P HA -0.075 nan 4.420 nan 0.000 0.216 108 P C 1.799 179.091 177.300 -0.014 0.000 1.153 108 P CA 1.306 64.394 63.100 -0.019 0.000 0.858 108 P CB -0.553 31.098 31.700 -0.081 0.000 0.789 109 G N -1.431 107.349 108.800 -0.033 0.000 2.476 109 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 109 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 109 G C 1.326 176.174 174.900 -0.086 0.000 1.164 109 G CA 0.690 45.739 45.100 -0.085 0.000 0.768 109 G HN 0.193 nan 8.290 nan 0.000 0.560 110 F N 0.461 120.406 119.950 -0.007 0.000 2.074 110 F HA 0.059 4.586 4.527 -0.000 0.000 0.293 110 F C 2.731 178.525 175.800 -0.011 0.000 1.116 110 F CA 0.490 58.496 58.000 0.010 0.000 1.212 110 F CB -0.158 38.855 39.000 0.022 0.000 0.998 110 F HN -0.043 nan 8.300 nan 0.000 0.471 111 I N 0.047 120.719 120.570 0.169 0.000 2.147 111 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 111 I C 2.377 178.483 176.117 -0.019 0.000 1.059 111 I CA 1.489 62.816 61.300 0.046 0.000 1.320 111 I CB -1.506 36.505 38.000 0.018 0.000 1.021 111 I HN 0.001 nan 8.210 nan 0.000 0.415 112 V N 0.256 120.161 119.914 -0.016 0.000 2.270 112 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 112 V C 2.574 178.651 176.094 -0.028 0.000 1.043 112 V CA 2.010 64.286 62.300 -0.040 0.000 1.014 112 V CB -0.731 31.069 31.823 -0.040 0.000 0.645 112 V HN 0.361 nan 8.190 nan 0.000 0.447 113 S N -0.469 115.222 115.700 -0.015 0.000 2.387 113 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 113 S C 1.904 176.542 174.600 0.062 0.000 1.035 113 S CA 2.058 60.260 58.200 0.003 0.000 1.014 113 S CB -0.349 62.831 63.200 -0.034 0.000 0.836 113 S HN 0.452 nan 8.310 nan 0.000 0.466 114 M N 0.864 120.515 119.600 0.086 0.000 2.073 114 M HA -0.048 4.432 4.480 -0.000 0.000 0.259 114 M C 2.614 178.961 176.300 0.078 0.000 1.079 114 M CA 1.386 56.760 55.300 0.123 0.000 1.131 114 M CB -0.741 31.925 32.600 0.111 0.000 1.316 114 M HN 0.363 nan 8.290 nan 0.000 0.415 115 A N 0.851 123.626 122.820 -0.075 0.000 1.894 115 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 115 A C 2.355 179.942 177.584 0.005 0.000 1.237 115 A CA 2.916 54.836 52.037 -0.196 0.000 0.660 115 A CB -1.461 17.319 19.000 -0.367 0.000 0.835 115 A HN 0.592 nan 8.150 nan 0.000 0.461 116 A N -0.681 122.142 122.820 0.003 0.000 1.892 116 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 116 A C 2.539 180.158 177.584 0.057 0.000 1.188 116 A CA 2.686 54.737 52.037 0.023 0.000 0.631 116 A CB -1.153 17.849 19.000 0.003 0.000 0.822 116 A HN 1.398 nan 8.150 nan 0.000 0.447 117 A N -1.940 120.930 122.820 0.084 0.000 2.015 117 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 117 A C 2.077 179.729 177.584 0.113 0.000 1.163 117 A CA 1.623 53.711 52.037 0.084 0.000 0.646 117 A CB -0.812 18.259 19.000 0.119 0.000 0.806 117 A HN 0.745 nan 8.150 nan 0.000 0.448 118 H N -0.442 118.671 119.070 0.072 0.000 2.395 118 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 118 H C 1.692 177.045 175.328 0.042 0.000 1.070 118 H CA 1.799 57.899 56.048 0.088 0.000 1.356 118 H CB -0.085 29.769 29.762 0.153 0.000 1.401 118 H HN 0.492 nan 8.280 nan 0.000 0.524 119 D N 0.264 120.778 120.400 0.190 0.000 2.117 119 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 119 D C 1.503 177.816 176.300 0.022 0.000 0.987 119 D CA 1.018 55.074 54.000 0.093 0.000 0.829 119 D CB 0.058 40.888 40.800 0.050 0.000 0.961 119 D HN 0.228 nan 8.370 nan 0.000 0.460 120 R N -0.078 120.427 120.500 0.008 0.000 2.552 120 R HA 0.115 4.455 4.340 -0.000 0.000 0.314 120 R C -0.377 175.896 176.300 -0.045 0.000 1.041 120 R CA 0.052 56.140 56.100 -0.020 0.000 1.076 120 R CB 0.210 30.499 30.300 -0.018 0.000 1.290 120 R HN 0.059 nan 8.270 nan 0.000 0.563 121 D N 1.638 121.998 120.400 -0.066 0.000 2.692 121 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 121 D C -0.671 175.571 176.300 -0.097 0.000 1.172 121 D CA 0.670 54.607 54.000 -0.106 0.000 0.636 121 D CB 0.025 40.763 40.800 -0.104 0.000 1.028 121 D HN 0.023 nan 8.370 nan 0.000 0.419 122 R N 0.467 120.912 120.500 -0.092 0.000 2.457 122 R HA 0.436 4.776 4.340 -0.000 0.000 0.284 122 R C 1.029 177.153 176.300 -0.293 0.000 1.024 122 R CA -0.342 55.671 56.100 -0.145 0.000 1.025 122 R CB 1.123 31.360 30.300 -0.106 0.000 1.063 122 R HN 0.226 nan 8.270 nan 0.000 0.493 123 K N 0.357 120.508 120.400 -0.415 0.000 2.517 123 K HA 0.030 4.350 4.320 -0.000 0.000 0.210 123 K C -0.486 175.609 176.600 -0.842 0.000 1.166 123 K CA 0.048 55.896 56.287 -0.732 0.000 1.030 123 K CB 0.783 33.090 32.500 -0.321 0.000 0.974 123 K HN 0.528 nan 8.250 nan 0.000 0.585 124 D N 0.799 120.900 120.400 -0.498 0.000 2.619 124 D HA -0.026 4.614 4.640 -0.000 0.000 0.224 124 D C 0.447 176.617 176.300 -0.216 0.000 1.133 124 D CA -0.265 53.564 54.000 -0.285 0.000 1.017 124 D CB -0.396 40.315 40.800 -0.148 0.000 1.077 124 D HN 0.153 nan 8.370 nan 0.000 0.503 125 Y N 0.508 120.819 120.300 0.018 0.000 2.165 125 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 125 Y C 1.952 177.874 175.900 0.037 0.000 1.155 125 Y CA 0.996 59.119 58.100 0.039 0.000 1.164 125 Y CB -0.037 38.450 38.460 0.046 0.000 0.978 125 Y HN 0.192 nan 8.280 nan 0.000 0.513 126 D N -0.067 120.424 120.400 0.151 0.000 2.178 126 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 126 D C 1.405 177.732 176.300 0.045 0.000 0.980 126 D CA 1.358 55.404 54.000 0.076 0.000 0.842 126 D CB -0.195 40.627 40.800 0.038 0.000 0.948 126 D HN 0.446 nan 8.370 nan 0.000 0.472 127 D N -0.293 120.124 120.400 0.029 0.000 2.202 127 D HA -0.045 4.595 4.640 -0.000 0.000 0.214 127 D C 2.205 178.521 176.300 0.026 0.000 0.967 127 D CA -0.005 54.006 54.000 0.017 0.000 0.871 127 D CB -0.234 40.564 40.800 -0.003 0.000 1.020 127 D HN 0.051 nan 8.370 nan 0.000 0.474 128 L N 0.477 121.718 121.223 0.029 0.000 2.137 128 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 128 L C 2.074 178.979 176.870 0.058 0.000 1.085 128 L CA 1.460 56.326 54.840 0.043 0.000 0.760 128 L CB -0.802 41.297 42.059 0.068 0.000 0.893 128 L HN 0.078 nan 8.230 nan 0.000 0.434 129 L N -2.479 118.801 121.223 0.094 0.000 2.766 129 L HA 0.266 4.606 4.340 -0.000 0.000 0.242 129 L C 2.231 179.123 176.870 0.037 0.000 1.136 129 L CA 0.326 55.218 54.840 0.085 0.000 0.933 129 L CB -0.372 41.848 42.059 0.269 0.000 1.241 129 L HN 0.050 nan 8.230 nan 0.000 0.522 130 A N 1.113 123.948 122.820 0.024 0.000 1.896 130 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 130 A C 2.161 179.742 177.584 -0.006 0.000 1.206 130 A CA 2.219 54.257 52.037 0.002 0.000 0.647 130 A CB -1.262 17.747 19.000 0.015 0.000 0.828 130 A HN 0.438 nan 8.150 nan 0.000 0.455 131 G N -0.959 107.827 108.800 -0.023 0.000 3.061 131 G HA2 0.176 4.136 3.960 -0.000 0.000 0.208 131 G HA3 0.176 4.136 3.960 -0.000 0.000 0.208 131 G C -0.063 174.769 174.900 -0.113 0.000 1.175 131 G CA 0.132 45.206 45.100 -0.043 0.000 0.812 131 G HN 0.576 nan 8.290 nan 0.000 0.523 132 N N 0.253 118.836 118.700 -0.195 0.000 2.476 132 N HA 0.482 5.222 4.740 -0.000 0.000 0.257 132 N C -0.593 174.884 175.510 -0.054 0.000 0.970 132 N CA -0.361 52.416 53.050 -0.456 0.000 0.938 132 N CB 2.111 39.746 38.487 -1.421 0.000 1.144 132 N HN -0.006 nan 8.380 nan 0.000 0.500 133 L N 1.025 122.309 121.223 0.101 0.000 2.357 133 L HA 0.609 4.949 4.340 -0.000 0.000 0.273 133 L C -0.214 176.885 176.870 0.383 0.000 1.080 133 L CA -0.753 54.283 54.840 0.326 0.000 0.803 133 L CB 1.175 43.356 42.059 0.203 0.000 1.174 133 L HN 0.529 nan 8.230 nan 0.000 0.443 134 C N 2.408 121.879 119.300 0.285 0.000 2.782 134 C HA 0.486 4.945 4.460 -0.000 0.000 0.328 134 C C 0.748 175.669 174.990 -0.115 0.000 1.145 134 C CA -0.621 58.422 59.018 0.041 0.000 1.358 134 C CB 1.833 29.484 27.740 -0.149 0.000 1.841 134 C HN 0.965 nan 8.230 nan 0.000 0.477 135 R N 2.142 122.617 120.500 -0.042 0.000 2.282 135 R HA 0.295 4.635 4.340 -0.000 0.000 0.195 135 R C 1.337 177.596 176.300 -0.068 0.000 0.909 135 R CA 1.577 57.658 56.100 -0.032 0.000 1.039 135 R CB -0.643 29.664 30.300 0.012 0.000 1.015 135 R HN 0.882 nan 8.270 nan 0.000 0.513 136 C N -1.602 117.642 119.300 -0.093 0.000 2.543 136 C HA 0.159 4.619 4.460 -0.000 0.000 0.289 136 C C 2.392 177.313 174.990 -0.114 0.000 1.368 136 C CA 0.746 59.717 59.018 -0.080 0.000 1.778 136 C CB -0.348 27.361 27.740 -0.051 0.000 2.155 136 C HN 0.604 nan 8.230 nan 0.000 0.529 137 T N -1.387 113.058 114.554 -0.181 0.000 3.023 137 T HA 0.250 4.600 4.350 -0.000 0.000 0.266 137 T C 1.651 176.254 174.700 -0.161 0.000 1.093 137 T CA 1.587 63.585 62.100 -0.169 0.000 1.129 137 T CB -0.512 68.231 68.868 -0.208 0.000 0.899 137 T HN 1.155 nan 8.240 nan 0.000 0.491 138 G N 0.510 109.167 108.800 -0.238 0.000 2.155 138 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 138 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 138 G C 0.582 175.514 174.900 0.053 0.000 0.983 138 G CA 0.485 45.538 45.100 -0.078 0.000 0.676 138 G HN 0.690 nan 8.290 nan 0.000 0.528 139 Y N -3.199 117.080 120.300 -0.035 0.000 3.299 139 Y HA -0.386 4.164 4.550 -0.000 0.000 0.448 139 Y C 2.735 178.596 175.900 -0.065 0.000 1.224 139 Y CA 2.460 60.526 58.100 -0.056 0.000 2.431 139 Y CB -1.878 36.593 38.460 0.019 0.000 0.866 139 Y HN 1.158 nan 8.280 nan 0.000 0.499 140 A N 0.371 123.249 122.820 0.097 0.000 1.873 140 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 140 A C -0.019 177.564 177.584 -0.001 0.000 1.193 140 A CA 2.320 54.385 52.037 0.046 0.000 0.629 140 A CB -1.734 17.290 19.000 0.040 0.000 0.826 140 A HN 0.473 nan 8.150 nan 0.000 0.447 141 P HA -0.141 nan 4.420 nan 0.000 0.216 141 P C 1.471 178.737 177.300 -0.057 0.000 1.150 141 P CA 1.122 64.220 63.100 -0.003 0.000 0.837 141 P CB -0.211 31.497 31.700 0.013 0.000 0.786 142 I N -0.601 119.899 120.570 -0.116 0.000 2.179 142 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 142 I C 2.740 178.761 176.117 -0.161 0.000 1.088 142 I CA 1.075 62.265 61.300 -0.184 0.000 1.357 142 I CB -0.739 37.048 38.000 -0.355 0.000 1.051 142 I HN -0.126 nan 8.210 nan 0.000 0.409 143 L N 0.652 121.807 121.223 -0.114 0.000 1.971 143 L HA -0.325 4.015 4.340 -0.000 0.000 0.215 143 L C 2.906 179.632 176.870 -0.240 0.000 1.072 143 L CA 1.819 56.564 54.840 -0.159 0.000 0.758 143 L CB -0.349 41.675 42.059 -0.057 0.000 0.889 143 L HN 0.213 nan 8.230 nan 0.000 0.433 144 R N -0.387 119.991 120.500 -0.204 0.000 2.122 144 R HA -0.254 4.086 4.340 -0.000 0.000 0.236 144 R C 2.293 178.310 176.300 -0.471 0.000 1.129 144 R CA 1.878 57.781 56.100 -0.327 0.000 0.925 144 R CB -0.846 29.256 30.300 -0.329 0.000 0.850 144 R HN 0.565 nan 8.270 nan 0.000 0.431 145 A N 0.969 123.564 122.820 -0.375 0.000 1.958 145 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 145 A C 2.351 179.824 177.584 -0.185 0.000 1.178 145 A CA 2.119 54.023 52.037 -0.222 0.000 0.642 145 A CB -0.823 18.145 19.000 -0.054 0.000 0.816 145 A HN 0.513 nan 8.150 nan 0.000 0.453 146 A N -0.441 122.214 122.820 -0.274 0.000 1.855 146 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 146 A C 1.912 179.322 177.584 -0.289 0.000 1.191 146 A CA 1.516 53.336 52.037 -0.362 0.000 0.613 146 A CB -0.573 17.929 19.000 -0.830 0.000 0.829 146 A HN 0.631 nan 8.150 nan 0.000 0.442 147 E N 0.002 120.014 120.200 -0.314 0.000 2.058 147 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 147 E C 2.335 178.904 176.600 -0.051 0.000 0.997 147 E CA 1.092 57.427 56.400 -0.109 0.000 0.801 147 E CB -0.380 29.261 29.700 -0.098 0.000 0.746 147 E HN 0.597 nan 8.360 nan 0.000 0.450 148 A N 1.625 124.379 122.820 -0.111 0.000 1.892 148 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 148 A C 2.406 180.022 177.584 0.054 0.000 1.188 148 A CA 2.052 54.074 52.037 -0.024 0.000 0.631 148 A CB -0.788 18.198 19.000 -0.024 0.000 0.822 148 A HN 0.313 nan 8.150 nan 0.000 0.447 149 A N -0.729 122.135 122.820 0.074 0.000 2.119 149 A HA 0.335 4.655 4.320 -0.000 0.000 0.217 149 A C 2.288 180.022 177.584 0.249 0.000 1.153 149 A CA 1.481 53.620 52.037 0.169 0.000 0.692 149 A CB -0.730 18.385 19.000 0.192 0.000 0.799 149 A HN 1.052 nan 8.150 nan 0.000 0.458 150 A N -0.227 122.685 122.820 0.152 0.000 2.019 150 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 150 A C 2.282 179.891 177.584 0.042 0.000 1.164 150 A CA 1.662 53.746 52.037 0.079 0.000 0.644 150 A CB -1.125 17.940 19.000 0.109 0.000 0.805 150 A HN 0.633 nan 8.150 nan 0.000 0.449 151 G N -0.083 108.757 108.800 0.066 0.000 2.459 151 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 151 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 151 G C 0.702 175.635 174.900 0.055 0.000 1.183 151 G CA 0.545 45.675 45.100 0.051 0.000 0.776 151 G HN 0.510 nan 8.290 nan 0.000 0.552 152 E N 1.364 121.622 120.200 0.097 0.000 2.392 152 E HA 0.216 4.566 4.350 -0.000 0.000 0.259 152 E C -2.056 174.612 176.600 0.112 0.000 1.108 152 E CA -1.595 54.862 56.400 0.095 0.000 0.916 152 E CB 0.719 30.475 29.700 0.092 0.000 0.989 152 E HN 0.190 nan 8.360 nan 0.000 0.432 153 P HA 0.273 nan 4.420 nan 0.000 0.277 153 P C -2.538 174.819 177.300 0.095 0.000 1.240 153 P CA -1.554 61.574 63.100 0.048 0.000 0.798 153 P CB -0.300 31.406 31.700 0.011 0.000 0.979 154 P HA 0.089 nan 4.420 nan 0.000 0.267 154 P C -0.373 176.804 177.300 -0.206 0.000 1.200 154 P CA 0.114 63.259 63.100 0.076 0.000 0.772 154 P CB 0.092 31.808 31.700 0.026 0.000 0.855 155 A N 2.281 124.802 122.820 -0.497 0.000 2.444 155 A HA 0.118 4.438 4.320 -0.000 0.000 0.273 155 A C 1.013 178.239 177.584 -0.598 0.000 1.136 155 A CA -0.218 51.239 52.037 -0.967 0.000 0.799 155 A CB -0.373 17.418 19.000 -2.014 0.000 1.081 155 A HN 0.650 nan 8.150 nan 0.000 0.509 156 D N 2.105 122.324 120.400 -0.303 0.000 2.144 156 D HA -0.266 4.374 4.640 -0.000 0.000 0.199 156 D C 1.338 177.631 176.300 -0.010 0.000 0.984 156 D CA 1.700 55.652 54.000 -0.081 0.000 0.834 156 D CB -0.578 40.247 40.800 0.042 0.000 0.955 156 D HN 0.851 nan 8.370 nan 0.000 0.465 157 W N 1.300 122.615 121.300 0.025 0.000 2.374 157 W HA 0.054 4.714 4.660 -0.000 0.000 0.288 157 W C 1.481 178.025 176.519 0.040 0.000 1.218 157 W CA 0.323 57.686 57.345 0.030 0.000 1.245 157 W CB -0.713 28.762 29.460 0.025 0.000 1.126 157 W HN -0.034 nan 8.180 nan 0.000 0.545 158 L N 0.659 121.706 121.223 -0.293 0.000 2.109 158 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 158 L C 2.885 179.732 176.870 -0.038 0.000 1.086 158 L CA 1.413 56.181 54.840 -0.119 0.000 0.760 158 L CB -0.921 41.002 42.059 -0.227 0.000 0.910 158 L HN 0.093 nan 8.230 nan 0.000 0.437 159 Q N -0.155 119.605 119.800 -0.066 0.000 2.172 159 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 159 Q C 2.463 178.479 176.000 0.027 0.000 0.964 159 Q CA 1.146 56.939 55.803 -0.017 0.000 0.855 159 Q CB -0.178 28.542 28.738 -0.031 0.000 0.918 159 Q HN 0.533 nan 8.270 nan 0.000 0.444 160 A N 1.983 124.836 122.820 0.054 0.000 1.896 160 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 160 A C 1.401 179.035 177.584 0.083 0.000 1.206 160 A CA 2.106 54.191 52.037 0.079 0.000 0.647 160 A CB -0.859 18.208 19.000 0.112 0.000 0.828 160 A HN 0.321 nan 8.150 nan 0.000 0.455 161 D N 0.052 120.504 120.400 0.086 0.000 2.421 161 D HA -0.034 4.606 4.640 -0.000 0.000 0.223 161 D C 1.717 178.082 176.300 0.108 0.000 0.979 161 D CA 0.993 55.048 54.000 0.092 0.000 0.959 161 D CB -0.403 40.433 40.800 0.060 0.000 0.874 161 D HN 0.551 nan 8.370 nan 0.000 0.513 162 A N 0.594 123.464 122.820 0.084 0.000 2.015 162 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 162 A C 2.104 179.743 177.584 0.092 0.000 1.163 162 A CA 1.291 53.374 52.037 0.077 0.000 0.646 162 A CB -0.165 18.863 19.000 0.048 0.000 0.806 162 A HN 0.233 nan 8.150 nan 0.000 0.448 163 A N -1.378 121.503 122.820 0.101 0.000 2.327 163 A HA 0.448 4.768 4.320 -0.000 0.000 0.228 163 A C 0.320 177.978 177.584 0.122 0.000 1.275 163 A CA -0.448 51.641 52.037 0.086 0.000 0.875 163 A CB -0.702 18.339 19.000 0.068 0.000 0.925 163 A HN 0.445 nan 8.150 nan 0.000 0.493 164 F N -0.604 119.357 119.950 0.019 0.000 2.375 164 F HA 0.399 4.926 4.527 -0.000 0.000 0.333 164 F C 1.553 177.361 175.800 0.012 0.000 1.104 164 F CA 0.892 58.903 58.000 0.019 0.000 1.149 164 F CB 0.867 39.885 39.000 0.030 0.000 1.190 164 F HN 0.193 nan 8.300 nan 0.000 0.533 165 T N 2.952 116.821 114.554 -1.142 0.000 8.916 165 T HA -0.261 4.089 4.350 -0.000 0.000 0.358 165 T C 0.469 174.971 174.700 -0.330 0.000 1.831 165 T CA 1.547 63.168 62.100 -0.798 0.000 2.710 165 T CB -1.385 67.070 68.868 -0.688 0.000 2.731 165 T HN 0.480 nan 8.240 nan 0.000 1.221 180 A N 0.009 122.885 122.820 0.093 0.000 2.572 180 A HA 0.638 4.958 4.320 -0.000 0.000 0.295 180 A C -1.798 175.831 177.584 0.076 0.000 1.072 180 A CA -0.450 51.634 52.037 0.078 0.000 0.691 180 A CB 1.042 20.105 19.000 0.104 0.000 1.291 180 A HN 0.029 nan 8.150 nan 0.000 0.404 181 F N 1.687 121.476 119.950 -0.270 0.000 2.420 181 F HA 0.620 5.147 4.527 -0.000 0.000 0.352 181 F C -0.765 174.846 175.800 -0.315 0.000 1.108 181 F CA -1.202 56.534 58.000 -0.441 0.000 1.162 181 F CB 0.892 39.235 39.000 -1.095 0.000 1.118 181 F HN 0.248 nan 8.300 nan 0.000 0.510 182 L N 9.163 130.100 121.223 -0.476 0.000 2.506 182 L HA 0.373 4.713 4.340 -0.000 0.000 0.247 182 L C -2.137 174.297 176.870 -0.726 0.000 1.141 182 L CA -1.685 52.840 54.840 -0.524 0.000 0.973 182 L CB 0.396 42.332 42.059 -0.205 0.000 1.319 182 L HN 0.436 nan 8.230 nan 0.000 0.455 183 P HA 0.059 nan 4.420 nan 0.000 0.268 183 P C -0.042 177.064 177.300 -0.323 0.000 1.204 183 P CA -0.022 62.599 63.100 -0.799 0.000 0.768 183 P CB 1.084 32.274 31.700 -0.851 0.000 0.842 184 E N 0.979 121.090 120.200 -0.148 0.000 2.340 184 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 184 E C 0.412 176.984 176.600 -0.047 0.000 0.996 184 E CA 0.890 57.245 56.400 -0.076 0.000 0.869 184 E CB 0.097 29.776 29.700 -0.036 0.000 0.835 184 E HN 0.597 nan 8.360 nan 0.000 0.493 185 T N -2.475 112.057 114.554 -0.036 0.000 2.942 185 T HA 0.295 4.645 4.350 -0.000 0.000 0.327 185 T C 0.817 175.524 174.700 0.011 0.000 1.360 185 T CA -0.569 61.529 62.100 -0.004 0.000 1.055 185 T CB 1.784 70.667 68.868 0.024 0.000 1.261 185 T HN -0.252 nan 8.240 nan 0.000 0.485 186 S N 1.693 117.414 115.700 0.034 0.000 2.389 186 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 186 S C 1.504 176.189 174.600 0.142 0.000 1.048 186 S CA 2.386 60.639 58.200 0.089 0.000 1.117 186 S CB -0.830 62.481 63.200 0.186 0.000 1.020 186 S HN 0.944 nan 8.310 nan 0.000 0.430 187 D N 2.270 122.757 120.400 0.144 0.000 2.653 187 D HA -0.290 4.350 4.640 -0.000 0.000 0.199 187 D C 2.054 178.451 176.300 0.163 0.000 1.042 187 D CA 1.801 55.887 54.000 0.143 0.000 0.876 187 D CB -1.044 39.816 40.800 0.100 0.000 1.010 187 D HN 0.458 nan 8.370 nan 0.000 0.473 188 A N 0.068 122.975 122.820 0.145 0.000 1.884 188 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 188 A C 2.217 179.991 177.584 0.316 0.000 1.197 188 A CA 2.378 54.539 52.037 0.207 0.000 0.637 188 A CB -1.098 18.010 19.000 0.181 0.000 0.827 188 A HN 0.329 nan 8.150 nan 0.000 0.450 189 L N -0.370 120.988 121.223 0.225 0.000 1.976 189 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 189 L C 2.626 179.685 176.870 0.315 0.000 1.071 189 L CA 2.676 57.664 54.840 0.247 0.000 0.746 189 L CB -0.973 40.992 42.059 -0.156 0.000 0.890 189 L HN 0.358 nan 8.230 nan 0.000 0.432 190 A N -0.460 122.509 122.820 0.247 0.000 1.958 190 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 190 A C 1.966 179.766 177.584 0.360 0.000 1.178 190 A CA 2.202 54.520 52.037 0.469 0.000 0.642 190 A CB -1.055 18.248 19.000 0.506 0.000 0.816 190 A HN 0.678 nan 8.150 nan 0.000 0.453 191 D N -1.604 118.971 120.400 0.292 0.000 2.077 191 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 191 D C 1.662 178.109 176.300 0.246 0.000 0.989 191 D CA 1.493 55.625 54.000 0.220 0.000 0.831 191 D CB -0.617 40.296 40.800 0.189 0.000 0.979 191 D HN 0.783 nan 8.370 nan 0.000 0.449 192 W N 0.442 121.820 121.300 0.130 0.000 2.363 192 W HA -0.266 4.394 4.660 -0.000 0.000 0.296 192 W C 2.276 178.972 176.519 0.295 0.000 1.212 192 W CA 1.016 58.419 57.345 0.096 0.000 1.260 192 W CB -0.298 29.041 29.460 -0.200 0.000 1.131 192 W HN -0.037 nan 8.180 nan 0.000 0.530 193 Y N 0.558 121.149 120.300 0.486 0.000 2.220 193 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 193 Y C 2.255 178.199 175.900 0.074 0.000 1.129 193 Y CA 1.736 60.023 58.100 0.311 0.000 1.161 193 Y CB -1.247 37.446 38.460 0.387 0.000 0.997 193 Y HN 0.009 nan 8.280 nan 0.000 0.522 194 L N 0.636 121.903 121.223 0.073 0.000 2.089 194 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 194 L C 2.383 179.131 176.870 -0.203 0.000 1.079 194 L CA 2.287 57.074 54.840 -0.089 0.000 0.758 194 L CB -1.162 40.901 42.059 0.007 0.000 0.891 194 L HN 0.259 nan 8.230 nan 0.000 0.433 195 A N -1.872 120.783 122.820 -0.275 0.000 1.897 195 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 195 A C 1.054 178.172 177.584 -0.776 0.000 1.181 195 A CA 1.246 52.944 52.037 -0.564 0.000 0.620 195 A CB -0.525 18.027 19.000 -0.747 0.000 0.821 195 A HN 0.653 nan 8.150 nan 0.000 0.443 196 H N -0.589 118.189 119.070 -0.486 0.000 2.328 196 H HA 0.199 4.755 4.556 -0.000 0.000 0.230 196 H C -2.091 173.129 175.328 -0.180 0.000 1.481 196 H CA -1.565 54.232 56.048 -0.418 0.000 1.306 196 H CB 0.238 29.556 29.762 -0.740 0.000 1.531 196 H HN 0.404 nan 8.280 nan 0.000 0.533 197 P HA -0.146 nan 4.420 nan 0.000 0.229 197 P C 0.883 178.223 177.300 0.066 0.000 1.150 197 P CA 1.084 64.067 63.100 -0.195 0.000 0.765 197 P CB 0.347 31.921 31.700 -0.209 0.000 0.783 198 E N -0.790 119.490 120.200 0.134 0.000 2.569 198 E HA 0.308 4.658 4.350 -0.000 0.000 0.205 198 E C 0.107 176.840 176.600 0.222 0.000 1.006 198 E CA -0.760 55.738 56.400 0.163 0.000 0.985 198 E CB -0.258 29.492 29.700 0.084 0.000 1.060 198 E HN -0.011 nan 8.360 nan 0.000 0.460 199 A N 0.843 123.869 122.820 0.343 0.000 2.388 199 A HA 0.362 4.682 4.320 -0.000 0.000 0.257 199 A C 0.261 177.988 177.584 0.238 0.000 1.095 199 A CA -0.271 51.960 52.037 0.324 0.000 0.791 199 A CB 0.142 19.441 19.000 0.498 0.000 1.029 199 A HN 0.123 nan 8.150 nan 0.000 0.489 200 T N 4.130 118.785 114.554 0.169 0.000 2.775 200 T HA 0.327 4.677 4.350 -0.000 0.000 0.281 200 T C 0.130 174.801 174.700 -0.049 0.000 0.908 200 T CA 0.388 62.545 62.100 0.095 0.000 1.123 200 T CB -0.873 68.051 68.868 0.093 0.000 0.879 200 T HN 0.392 nan 8.240 nan 0.000 0.547 201 L N 4.731 125.895 121.223 -0.098 0.000 2.305 201 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 201 L C 0.164 176.901 176.870 -0.221 0.000 1.085 201 L CA -0.527 54.179 54.840 -0.222 0.000 0.813 201 L CB 0.450 42.343 42.059 -0.277 0.000 1.157 201 L HN 0.479 nan 8.230 nan 0.000 0.436 202 I N 2.341 122.726 120.570 -0.308 0.000 2.410 202 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 202 I C 0.630 176.699 176.117 -0.079 0.000 1.009 202 I CA -0.219 60.951 61.300 -0.216 0.000 1.111 202 I CB 1.880 39.707 38.000 -0.288 0.000 1.262 202 I HN 0.822 nan 8.210 nan 0.000 0.443 203 A N 4.992 127.774 122.820 -0.064 0.000 2.712 203 A HA 0.326 4.646 4.320 -0.000 0.000 0.211 203 A C 1.878 179.449 177.584 -0.022 0.000 1.877 203 A CA 1.023 53.035 52.037 -0.042 0.000 0.686 203 A CB -1.149 17.825 19.000 -0.043 0.000 1.308 203 A HN 0.740 nan 8.150 nan 0.000 0.498 204 G N -1.995 106.783 108.800 -0.036 0.000 2.683 204 G HA2 0.359 4.319 3.960 -0.000 0.000 0.213 204 G HA3 0.359 4.319 3.960 -0.000 0.000 0.213 204 G C 1.197 176.071 174.900 -0.042 0.000 1.142 204 G CA 0.807 45.882 45.100 -0.042 0.000 0.793 204 G HN 1.938 nan 8.290 nan 0.000 0.534 205 G N 0.074 108.842 108.800 -0.053 0.000 2.168 205 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 205 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 205 G C 1.290 176.126 174.900 -0.105 0.000 0.997 205 G CA 1.702 46.752 45.100 -0.084 0.000 0.708 205 G HN 1.222 nan 8.290 nan 0.000 0.520 206 T N -4.112 110.395 114.554 -0.078 0.000 3.088 206 T HA 0.177 4.526 4.350 -0.000 0.000 0.259 206 T C 1.471 176.125 174.700 -0.075 0.000 1.122 206 T CA 1.601 63.669 62.100 -0.054 0.000 1.095 206 T CB 0.244 69.109 68.868 -0.004 0.000 0.930 206 T HN 0.128 nan 8.240 nan 0.000 0.508 207 D N 0.572 120.891 120.400 -0.135 0.000 2.490 207 D HA 0.196 4.836 4.640 -0.000 0.000 0.244 207 D C 2.270 178.270 176.300 -0.499 0.000 0.979 207 D CA 0.313 54.210 54.000 -0.172 0.000 0.924 207 D CB -0.047 40.709 40.800 -0.073 0.000 1.075 207 D HN 0.207 nan 8.370 nan 0.000 0.488 208 V N 1.683 121.144 119.914 -0.756 0.000 2.295 208 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 208 V C 2.410 178.064 176.094 -0.733 0.000 1.049 208 V CA 2.150 63.638 62.300 -1.353 0.000 1.024 208 V CB -0.589 30.677 31.823 -0.928 0.000 0.648 208 V HN 0.248 nan 8.190 nan 0.000 0.447 209 S N -0.295 115.207 115.700 -0.330 0.000 2.469 209 S HA -0.086 4.384 4.470 -0.000 0.000 0.238 209 S C 1.873 176.452 174.600 -0.036 0.000 0.998 209 S CA 1.111 59.240 58.200 -0.118 0.000 0.957 209 S CB -0.517 62.648 63.200 -0.058 0.000 0.764 209 S HN 0.516 nan 8.310 nan 0.000 0.514 210 L N -0.582 120.608 121.223 -0.054 0.000 2.141 210 L HA -0.038 4.301 4.340 -0.000 0.000 0.209 210 L C 2.540 179.554 176.870 0.240 0.000 1.094 210 L CA 1.072 55.962 54.840 0.082 0.000 0.763 210 L CB -0.687 41.431 42.059 0.097 0.000 0.908 210 L HN 0.420 nan 8.230 nan 0.000 0.437 211 W N -0.127 121.196 121.300 0.038 0.000 2.338 211 W HA -0.143 4.517 4.660 -0.000 0.000 0.304 211 W C 2.449 178.990 176.519 0.037 0.000 1.212 211 W CA 0.489 57.855 57.345 0.036 0.000 1.264 211 W CB -1.488 27.992 29.460 0.034 0.000 1.142 211 W HN -0.069 nan 8.180 nan 0.000 0.512 212 V N 0.539 120.611 119.914 0.264 0.000 2.358 212 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 212 V C 2.444 178.612 176.094 0.124 0.000 1.047 212 V CA 2.722 65.121 62.300 0.164 0.000 1.035 212 V CB -1.449 30.445 31.823 0.117 0.000 0.658 212 V HN 0.319 nan 8.190 nan 0.000 0.452 213 T N -2.348 112.272 114.554 0.110 0.000 2.837 213 T HA -0.034 4.316 4.350 -0.000 0.000 0.248 213 T C 1.891 176.642 174.700 0.085 0.000 1.033 213 T CA 0.543 62.694 62.100 0.084 0.000 1.150 213 T CB -0.137 68.770 68.868 0.065 0.000 0.865 213 T HN 0.198 nan 8.240 nan 0.000 0.425 214 K N 1.715 122.173 120.400 0.096 0.000 2.166 214 K HA 0.417 4.737 4.320 -0.000 0.000 0.201 214 K C 2.350 179.000 176.600 0.085 0.000 1.052 214 K CA 1.028 57.366 56.287 0.084 0.000 0.969 214 K CB -0.601 31.949 32.500 0.083 0.000 0.761 214 K HN 0.477 nan 8.250 nan 0.000 0.459 215 A N 1.052 123.938 122.820 0.110 0.000 2.251 215 A HA 0.139 4.459 4.320 -0.000 0.000 0.209 215 A C 0.726 178.359 177.584 0.080 0.000 1.187 215 A CA -0.113 51.977 52.037 0.088 0.000 0.823 215 A CB -0.599 18.456 19.000 0.092 0.000 0.846 215 A HN 0.338 nan 8.150 nan 0.000 0.486 216 L N -0.253 121.024 121.223 0.090 0.000 4.061 216 L HA -0.279 4.061 4.340 -0.000 0.000 0.466 216 L C 0.757 177.676 176.870 0.081 0.000 1.140 216 L CA 0.310 55.198 54.840 0.081 0.000 0.764 216 L CB -1.485 40.609 42.059 0.060 0.000 1.688 216 L HN 0.490 nan 8.230 nan 0.000 0.855 217 R N 0.136 120.702 120.500 0.109 0.000 2.546 217 R HA 0.371 4.710 4.340 -0.000 0.000 0.266 217 R C 0.090 176.458 176.300 0.113 0.000 1.086 217 R CA -0.703 55.456 56.100 0.099 0.000 1.160 217 R CB 0.888 31.247 30.300 0.098 0.000 1.138 217 R HN 0.056 nan 8.270 nan 0.000 0.567 218 D N 1.427 121.885 120.400 0.095 0.000 2.593 218 D HA 0.255 4.895 4.640 -0.000 0.000 0.251 218 D C -1.178 175.185 176.300 0.105 0.000 1.140 218 D CA -0.482 53.575 54.000 0.096 0.000 0.855 218 D CB 1.189 42.031 40.800 0.071 0.000 1.267 218 D HN 0.241 nan 8.370 nan 0.000 0.532 219 L N 5.716 127.013 121.223 0.123 0.000 2.265 219 L HA 0.442 4.781 4.340 -0.000 0.000 0.289 219 L C -1.769 175.159 176.870 0.096 0.000 1.033 219 L CA -1.351 53.567 54.840 0.130 0.000 0.814 219 L CB 1.418 43.573 42.059 0.160 0.000 1.203 219 L HN 0.223 nan 8.230 nan 0.000 0.423 220 P HA 0.178 nan 4.420 nan 0.000 0.281 220 P C -0.637 176.719 177.300 0.094 0.000 1.281 220 P CA -0.550 62.599 63.100 0.082 0.000 0.811 220 P CB 0.721 32.465 31.700 0.075 0.000 1.154 221 E N -1.178 119.083 120.200 0.100 0.000 2.596 221 E HA -0.103 4.247 4.350 -0.000 0.000 0.154 221 E C -1.405 175.300 176.600 0.175 0.000 1.849 221 E CA 0.384 56.875 56.400 0.151 0.000 0.629 221 E CB -1.247 28.538 29.700 0.141 0.000 1.066 221 E HN 0.173 nan 8.360 nan 0.000 0.334 222 V N 1.705 121.673 119.914 0.091 0.000 2.628 222 V HA 0.903 5.023 4.120 -0.000 0.000 0.306 222 V C 0.216 176.154 176.094 -0.260 0.000 1.045 222 V CA -0.165 62.069 62.300 -0.109 0.000 0.905 222 V CB 1.992 33.677 31.823 -0.230 0.000 0.997 222 V HN 0.645 nan 8.190 nan 0.000 0.436 223 A N 3.727 126.279 122.820 -0.446 0.000 2.381 223 A HA 0.842 5.162 4.320 -0.000 0.000 0.299 223 A C -1.255 175.942 177.584 -0.645 0.000 1.049 223 A CA -0.376 51.321 52.037 -0.567 0.000 0.715 223 A CB 0.903 19.574 19.000 -0.548 0.000 1.222 223 A HN 0.646 nan 8.150 nan 0.000 0.428 224 F N 3.411 123.163 119.950 -0.330 0.000 2.334 224 F HA 0.294 4.821 4.527 -0.000 0.000 0.367 224 F C 1.265 176.886 175.800 -0.299 0.000 1.115 224 F CA -0.393 57.454 58.000 -0.255 0.000 1.116 224 F CB 1.218 40.119 39.000 -0.166 0.000 1.230 224 F HN 0.576 nan 8.300 nan 0.000 0.484 225 L N 1.383 122.538 121.223 -0.113 0.000 2.044 225 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 225 L C 2.485 179.279 176.870 -0.125 0.000 1.075 225 L CA 1.096 55.833 54.840 -0.173 0.000 0.747 225 L CB -0.981 40.973 42.059 -0.175 0.000 0.903 225 L HN 0.690 nan 8.230 nan 0.000 0.435 226 S N -0.931 114.700 115.700 -0.116 0.000 2.462 226 S HA -0.262 4.208 4.470 -0.000 0.000 0.251 226 S C 1.283 175.728 174.600 -0.259 0.000 1.018 226 S CA 1.293 59.379 58.200 -0.190 0.000 0.988 226 S CB -0.885 62.168 63.200 -0.246 0.000 0.766 226 S HN 0.468 nan 8.310 nan 0.000 0.504 227 H N 0.524 119.525 119.070 -0.115 0.000 2.638 227 H HA 0.462 5.018 4.556 -0.000 0.000 0.293 227 H C -0.205 175.048 175.328 -0.124 0.000 1.316 227 H CA -0.041 55.936 56.048 -0.118 0.000 1.099 227 H CB -0.319 29.365 29.762 -0.131 0.000 1.515 227 H HN 0.504 nan 8.280 nan 0.000 0.505 228 C N 0.967 120.249 119.300 -0.030 0.000 2.892 228 C HA 0.235 4.695 4.460 -0.000 0.000 0.360 228 C C 1.440 176.405 174.990 -0.042 0.000 1.054 228 C CA -0.958 58.030 59.018 -0.049 0.000 1.326 228 C CB 0.118 27.802 27.740 -0.093 0.000 1.806 228 C HN 0.562 nan 8.230 nan 0.000 0.490 229 K N 1.888 122.272 120.400 -0.026 0.000 2.063 229 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 229 K C 1.616 178.200 176.600 -0.026 0.000 1.048 229 K CA 2.552 58.824 56.287 -0.026 0.000 0.928 229 K CB 0.174 32.664 32.500 -0.018 0.000 0.713 229 K HN 0.953 nan 8.250 nan 0.000 0.442 230 D N 0.316 120.707 120.400 -0.017 0.000 2.347 230 D HA -0.147 4.493 4.640 -0.000 0.000 0.215 230 D C 1.661 177.960 176.300 -0.001 0.000 0.976 230 D CA 0.524 54.520 54.000 -0.007 0.000 0.884 230 D CB -0.206 40.597 40.800 0.006 0.000 0.915 230 D HN 0.188 nan 8.370 nan 0.000 0.526 231 L N -0.294 120.925 121.223 -0.007 0.000 2.418 231 L HA 0.217 4.557 4.340 -0.000 0.000 0.218 231 L C 1.175 178.037 176.870 -0.013 0.000 1.125 231 L CA 0.583 55.427 54.840 0.007 0.000 0.835 231 L CB 0.011 42.067 42.059 -0.004 0.000 0.953 231 L HN 0.079 nan 8.230 nan 0.000 0.454 232 A N -0.337 122.464 122.820 -0.033 0.000 3.003 232 A HA 0.288 4.608 4.320 -0.000 0.000 0.301 232 A C -0.224 177.323 177.584 -0.061 0.000 1.280 232 A CA -0.387 51.620 52.037 -0.049 0.000 0.973 232 A CB -0.077 18.888 19.000 -0.058 0.000 1.110 232 A HN 0.191 nan 8.150 nan 0.000 0.590 233 Q N 0.195 119.958 119.800 -0.061 0.000 2.312 233 Q HA 0.511 4.851 4.340 -0.000 0.000 0.263 233 Q C -0.940 174.988 176.000 -0.120 0.000 0.995 233 Q CA -0.215 55.541 55.803 -0.078 0.000 0.853 233 Q CB 2.199 30.905 28.738 -0.053 0.000 1.300 233 Q HN 0.549 nan 8.270 nan 0.000 0.448 234 I N 2.512 122.976 120.570 -0.177 0.000 2.306 234 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 234 I C 0.279 176.273 176.117 -0.205 0.000 1.036 234 I CA -0.286 60.839 61.300 -0.291 0.000 1.221 234 I CB 0.647 38.300 38.000 -0.580 0.000 1.385 234 I HN 0.167 nan 8.210 nan 0.000 0.472 235 R N 4.254 124.682 120.500 -0.120 0.000 2.803 235 R HA 0.491 4.831 4.340 -0.000 0.000 0.276 235 R C -0.697 175.622 176.300 0.032 0.000 0.978 235 R CA -0.935 55.142 56.100 -0.039 0.000 0.939 235 R CB 2.690 32.975 30.300 -0.024 0.000 1.179 235 R HN 0.544 nan 8.270 nan 0.000 0.472 236 E N 1.043 121.289 120.200 0.077 0.000 2.216 236 E HA 0.210 4.560 4.350 -0.000 0.000 0.279 236 E C -1.102 175.515 176.600 0.028 0.000 0.997 236 E CA -0.249 56.220 56.400 0.116 0.000 0.817 236 E CB 1.624 31.430 29.700 0.176 0.000 1.096 236 E HN 0.490 nan 8.360 nan 0.000 0.393 237 T N 2.587 117.131 114.554 -0.017 0.000 2.903 237 T HA 0.373 4.723 4.350 -0.000 0.000 0.299 237 T C -2.064 172.598 174.700 -0.063 0.000 1.093 237 T CA -2.082 59.999 62.100 -0.031 0.000 1.002 237 T CB 1.461 70.315 68.868 -0.024 0.000 1.127 237 T HN 0.264 nan 8.240 nan 0.000 0.488 238 P HA -0.188 nan 4.420 nan 0.000 0.218 238 P C 0.693 177.951 177.300 -0.071 0.000 1.152 238 P CA 1.940 65.009 63.100 -0.052 0.000 0.857 238 P CB -0.029 31.652 31.700 -0.033 0.000 0.787 239 D N -0.880 119.479 120.400 -0.067 0.000 2.120 239 D HA 0.121 4.760 4.640 -0.000 0.000 0.202 239 D C 1.462 177.698 176.300 -0.106 0.000 0.972 239 D CA 1.282 55.242 54.000 -0.067 0.000 0.837 239 D CB -0.747 40.028 40.800 -0.041 0.000 0.989 239 D HN 0.305 nan 8.370 nan 0.000 0.469 240 G N -2.012 106.705 108.800 -0.138 0.000 2.650 240 G HA2 0.450 4.410 3.960 -0.000 0.000 0.310 240 G HA3 0.450 4.410 3.960 -0.000 0.000 0.310 240 G C -1.763 172.991 174.900 -0.243 0.000 1.270 240 G CA -1.097 43.867 45.100 -0.227 0.000 0.810 240 G HN 0.092 nan 8.290 nan 0.000 0.493 241 Y N 0.237 120.608 120.300 0.120 0.000 2.320 241 Y HA 0.538 5.088 4.550 -0.000 0.000 0.334 241 Y C 0.972 176.878 175.900 0.009 0.000 1.055 241 Y CA -0.122 58.035 58.100 0.096 0.000 1.143 241 Y CB 1.949 40.572 38.460 0.272 0.000 1.193 241 Y HN 0.600 nan 8.280 nan 0.000 0.477 242 G N 3.851 112.707 108.800 0.094 0.000 2.335 242 G HA2 0.595 4.554 3.960 -0.000 0.000 0.314 242 G HA3 0.595 4.554 3.960 -0.000 0.000 0.314 242 G C -1.033 173.835 174.900 -0.054 0.000 1.129 242 G CA -0.516 44.591 45.100 0.011 0.000 0.912 242 G HN 0.607 nan 8.290 nan 0.000 0.443 243 I N 2.487 123.026 120.570 -0.052 0.000 2.382 243 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 243 I C 1.012 177.094 176.117 -0.058 0.000 1.007 243 I CA -0.528 60.719 61.300 -0.090 0.000 1.142 243 I CB 1.918 39.874 38.000 -0.073 0.000 1.289 243 I HN 0.518 nan 8.210 nan 0.000 0.453 244 G N 3.776 112.539 108.800 -0.062 0.000 2.432 244 G HA2 0.307 4.267 3.960 -0.000 0.000 0.239 244 G HA3 0.307 4.267 3.960 -0.000 0.000 0.239 244 G C 1.063 175.949 174.900 -0.023 0.000 1.291 244 G CA 0.131 45.211 45.100 -0.032 0.000 0.863 244 G HN 0.855 nan 8.290 nan 0.000 0.560 245 A N 2.054 124.876 122.820 0.004 0.000 1.986 245 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 245 A C 2.407 179.989 177.584 -0.003 0.000 1.171 245 A CA 2.111 54.156 52.037 0.013 0.000 0.640 245 A CB -0.478 18.555 19.000 0.055 0.000 0.811 245 A HN 1.168 nan 8.150 nan 0.000 0.451 246 G N -0.985 107.806 108.800 -0.015 0.000 3.124 246 G HA2 0.354 4.314 3.960 -0.000 0.000 0.212 246 G HA3 0.354 4.314 3.960 -0.000 0.000 0.212 246 G C 0.227 175.096 174.900 -0.051 0.000 1.181 246 G CA 0.139 45.216 45.100 -0.038 0.000 0.803 246 G HN 0.239 nan 8.290 nan 0.000 0.529 247 V N 2.303 122.186 119.914 -0.052 0.000 2.508 247 V HA 0.222 4.341 4.120 -0.000 0.000 0.281 247 V C 1.097 177.151 176.094 -0.066 0.000 1.041 247 V CA -0.356 61.905 62.300 -0.066 0.000 1.016 247 V CB 0.677 32.452 31.823 -0.080 0.000 0.984 247 V HN 0.415 nan 8.190 nan 0.000 0.478 248 T N 3.562 118.075 114.554 -0.069 0.000 2.919 248 T HA 0.210 4.560 4.350 -0.000 0.000 0.302 248 T C 1.307 175.950 174.700 -0.095 0.000 1.031 248 T CA -0.661 61.395 62.100 -0.072 0.000 1.127 248 T CB 0.647 69.477 68.868 -0.064 0.000 0.952 248 T HN 0.318 nan 8.240 nan 0.000 0.540 249 I N 1.730 122.218 120.570 -0.136 0.000 2.399 249 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 249 I C 2.675 178.695 176.117 -0.161 0.000 1.146 249 I CA 1.573 62.728 61.300 -0.241 0.000 1.412 249 I CB -2.092 35.635 38.000 -0.453 0.000 1.076 249 I HN 0.914 nan 8.210 nan 0.000 0.432 250 A N 0.880 123.644 122.820 -0.093 0.000 1.854 250 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 250 A C 2.619 180.177 177.584 -0.042 0.000 1.192 250 A CA 1.638 53.640 52.037 -0.058 0.000 0.611 250 A CB -0.868 18.109 19.000 -0.039 0.000 0.832 250 A HN 0.368 nan 8.150 nan 0.000 0.442 251 A N -0.361 122.435 122.820 -0.040 0.000 1.948 251 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 251 A C 2.148 179.740 177.584 0.014 0.000 1.177 251 A CA 1.954 53.979 52.037 -0.020 0.000 0.636 251 A CB -0.686 18.291 19.000 -0.039 0.000 0.815 251 A HN 0.782 nan 8.150 nan 0.000 0.449 252 L N -0.188 121.030 121.223 -0.008 0.000 2.017 252 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 252 L C 2.402 179.308 176.870 0.061 0.000 1.073 252 L CA 2.467 57.334 54.840 0.045 0.000 0.745 252 L CB -0.703 41.341 42.059 -0.025 0.000 0.894 252 L HN 0.465 nan 8.230 nan 0.000 0.432 253 R N -0.619 119.871 120.500 -0.018 0.000 2.096 253 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 253 R C 2.115 178.402 176.300 -0.022 0.000 1.127 253 R CA 1.208 57.289 56.100 -0.031 0.000 0.968 253 R CB -0.314 29.957 30.300 -0.049 0.000 0.861 253 R HN 0.535 nan 8.270 nan 0.000 0.440 254 A N 0.897 123.716 122.820 -0.001 0.000 1.851 254 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 254 A C 1.977 179.566 177.584 0.008 0.000 1.195 254 A CA 1.547 53.584 52.037 0.001 0.000 0.622 254 A CB -0.980 18.028 19.000 0.013 0.000 0.831 254 A HN 0.551 nan 8.150 nan 0.000 0.444 255 F N 1.153 121.054 119.950 -0.083 0.000 2.216 255 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 255 F C 2.345 178.082 175.800 -0.105 0.000 1.085 255 F CA 1.147 59.082 58.000 -0.107 0.000 1.326 255 F CB -0.408 38.519 39.000 -0.122 0.000 1.027 255 F HN 0.230 nan 8.300 nan 0.000 0.497 256 A N -0.058 122.592 122.820 -0.283 0.000 2.019 256 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 256 A C 2.104 179.525 177.584 -0.273 0.000 1.164 256 A CA 1.711 53.559 52.037 -0.316 0.000 0.644 256 A CB -0.910 18.038 19.000 -0.086 0.000 0.805 256 A HN 0.552 nan 8.150 nan 0.000 0.449 257 E N -0.524 119.549 120.200 -0.211 0.000 2.204 257 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 257 E C 1.918 178.413 176.600 -0.175 0.000 0.989 257 E CA 0.773 57.085 56.400 -0.147 0.000 0.824 257 E CB -0.244 29.395 29.700 -0.102 0.000 0.756 257 E HN 0.602 nan 8.360 nan 0.000 0.477 258 G N 1.250 109.893 108.800 -0.262 0.000 2.699 258 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 258 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 258 G C -0.927 173.818 174.900 -0.257 0.000 1.350 258 G CA 0.521 45.473 45.100 -0.246 0.000 0.873 258 G HN 0.248 nan 8.290 nan 0.000 0.570 259 P HA 0.095 nan 4.420 nan 0.000 0.241 259 P C 0.001 177.002 177.300 -0.500 0.000 1.191 259 P CA 0.909 63.802 63.100 -0.345 0.000 0.771 259 P CB 0.270 31.797 31.700 -0.289 0.000 0.929 260 H N -1.721 117.226 119.070 -0.205 0.000 2.825 260 H HA 0.208 4.764 4.556 -0.000 0.000 0.226 260 H C -1.728 173.537 175.328 -0.105 0.000 1.414 260 H CA -1.373 54.601 56.048 -0.123 0.000 1.198 260 H CB 0.807 30.502 29.762 -0.111 0.000 2.013 260 H HN -0.033 nan 8.280 nan 0.000 0.530 261 P HA -0.316 nan 4.420 nan 0.000 0.224 261 P C 1.696 179.002 177.300 0.009 0.000 1.153 261 P CA 2.604 65.690 63.100 -0.023 0.000 0.947 261 P CB 0.152 31.834 31.700 -0.031 0.000 0.790 262 A N -1.378 121.461 122.820 0.032 0.000 1.908 262 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 262 A C 2.238 179.843 177.584 0.033 0.000 1.181 262 A CA 2.002 54.061 52.037 0.038 0.000 0.627 262 A CB -1.580 17.445 19.000 0.043 0.000 0.818 262 A HN 0.213 nan 8.150 nan 0.000 0.445 263 L N -0.316 120.928 121.223 0.036 0.000 1.976 263 L HA -0.033 4.306 4.340 -0.000 0.000 0.209 263 L C 2.745 179.617 176.870 0.003 0.000 1.071 263 L CA 2.324 57.171 54.840 0.011 0.000 0.746 263 L CB -1.019 41.032 42.059 -0.015 0.000 0.890 263 L HN 0.358 nan 8.230 nan 0.000 0.432 264 A N -0.289 122.526 122.820 -0.008 0.000 1.884 264 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 264 A C 2.364 179.947 177.584 -0.002 0.000 1.197 264 A CA 2.208 54.233 52.037 -0.021 0.000 0.637 264 A CB -1.829 17.146 19.000 -0.041 0.000 0.827 264 A HN 0.590 nan 8.150 nan 0.000 0.450 265 G N -0.354 108.451 108.800 0.008 0.000 2.446 265 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 265 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 265 G C 1.515 176.443 174.900 0.046 0.000 1.168 265 G CA 1.388 46.501 45.100 0.022 0.000 0.771 265 G HN 0.642 nan 8.290 nan 0.000 0.551 266 L N 0.572 121.830 121.223 0.058 0.000 1.970 266 L HA 0.060 4.400 4.340 -0.000 0.000 0.212 266 L C 2.599 179.538 176.870 0.115 0.000 1.071 266 L CA 1.540 56.433 54.840 0.089 0.000 0.751 266 L CB -0.629 41.478 42.059 0.081 0.000 0.889 266 L HN 0.200 nan 8.230 nan 0.000 0.432 267 L N -0.271 120.997 121.223 0.075 0.000 2.447 267 L HA -0.174 4.166 4.340 -0.000 0.000 0.225 267 L C 2.692 179.619 176.870 0.096 0.000 1.148 267 L CA 0.925 55.801 54.840 0.060 0.000 0.808 267 L CB -0.578 41.434 42.059 -0.079 0.000 0.928 267 L HN 0.420 nan 8.230 nan 0.000 0.448 268 R N 0.662 121.207 120.500 0.076 0.000 2.148 268 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 268 R C 1.503 177.864 176.300 0.101 0.000 1.088 268 R CA 0.882 57.020 56.100 0.064 0.000 0.985 268 R CB 0.153 30.471 30.300 0.030 0.000 0.880 268 R HN 0.272 nan 8.270 nan 0.000 0.451 269 R N -0.420 120.159 120.500 0.133 0.000 2.586 269 R HA 0.093 4.433 4.340 -0.000 0.000 0.306 269 R C -0.898 175.505 176.300 0.171 0.000 1.079 269 R CA -0.270 55.911 56.100 0.136 0.000 1.083 269 R CB 0.273 30.648 30.300 0.126 0.000 1.306 269 R HN 0.028 nan 8.270 nan 0.000 0.567 270 F N 1.430 121.400 119.950 0.034 0.000 2.332 270 F HA 0.402 4.928 4.527 -0.000 0.000 0.368 270 F C 0.628 176.443 175.800 0.024 0.000 1.110 270 F CA -0.216 57.803 58.000 0.031 0.000 1.087 270 F CB 0.379 39.395 39.000 0.027 0.000 1.235 270 F HN 0.271 nan 8.300 nan 0.000 0.470 271 A N 2.806 125.619 122.820 -0.012 0.000 5.821 271 A HA -0.205 4.115 4.320 -0.000 0.000 0.282 271 A C 0.345 177.975 177.584 0.077 0.000 2.032 271 A CA 0.818 52.868 52.037 0.021 0.000 0.715 271 A CB -2.072 16.971 19.000 0.073 0.000 1.178 271 A HN 1.486 nan 8.150 nan 0.000 0.370 272 S N -1.289 114.452 115.700 0.069 0.000 2.758 272 S HA 0.599 5.069 4.470 -0.000 0.000 0.292 272 S C 0.781 175.415 174.600 0.057 0.000 1.131 272 S CA 0.805 59.034 58.200 0.049 0.000 0.997 272 S CB 1.614 64.823 63.200 0.015 0.000 1.111 272 S HN 1.372 nan 8.310 nan 0.000 0.552 273 E N 0.705 120.923 120.200 0.030 0.000 2.038 273 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 273 E C 1.988 178.593 176.600 0.009 0.000 1.000 273 E CA 2.089 58.499 56.400 0.017 0.000 0.803 273 E CB -0.791 28.911 29.700 0.003 0.000 0.750 273 E HN 0.732 nan 8.360 nan 0.000 0.448 274 Q N -0.534 119.264 119.800 -0.004 0.000 2.152 274 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 274 Q C 2.262 178.260 176.000 -0.003 0.000 0.985 274 Q CA 1.768 57.562 55.803 -0.016 0.000 0.863 274 Q CB -0.257 28.462 28.738 -0.032 0.000 0.904 274 Q HN 0.213 nan 8.270 nan 0.000 0.422 275 V N 0.246 120.173 119.914 0.023 0.000 2.323 275 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 275 V C 2.087 178.221 176.094 0.067 0.000 1.041 275 V CA 1.675 64.004 62.300 0.048 0.000 1.025 275 V CB -0.457 31.408 31.823 0.071 0.000 0.656 275 V HN 0.275 nan 8.190 nan 0.000 0.451 276 R N -0.106 120.444 120.500 0.083 0.000 2.139 276 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 276 R C 2.305 178.601 176.300 -0.006 0.000 1.145 276 R CA 1.227 57.354 56.100 0.046 0.000 0.976 276 R CB -0.290 30.031 30.300 0.036 0.000 0.866 276 R HN 0.486 nan 8.270 nan 0.000 0.449 277 Q N -0.157 119.638 119.800 -0.009 0.000 2.437 277 Q HA -0.086 4.254 4.340 -0.000 0.000 0.210 277 Q C 1.882 177.857 176.000 -0.042 0.000 0.972 277 Q CA 1.395 57.181 55.803 -0.030 0.000 0.903 277 Q CB 0.442 29.162 28.738 -0.031 0.000 0.967 277 Q HN 0.437 nan 8.270 nan 0.000 0.486 278 V N -5.016 114.878 119.914 -0.034 0.000 3.229 278 V HA 0.445 4.564 4.120 -0.000 0.000 0.239 278 V C 0.948 177.022 176.094 -0.033 0.000 1.390 278 V CA 0.164 62.435 62.300 -0.049 0.000 1.231 278 V CB -0.637 31.152 31.823 -0.057 0.000 1.025 278 V HN -0.000 nan 8.190 nan 0.000 0.461 279 A N 2.431 125.252 122.820 0.001 0.000 2.507 279 A HA 0.541 4.861 4.320 -0.000 0.000 0.235 279 A C 0.633 178.214 177.584 -0.004 0.000 1.070 279 A CA 1.031 53.086 52.037 0.030 0.000 0.768 279 A CB -0.304 18.770 19.000 0.123 0.000 1.011 279 A HN 0.979 nan 8.150 nan 0.000 0.502 280 T N -0.990 113.567 114.554 0.006 0.000 2.924 280 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 280 T C 0.741 175.443 174.700 0.004 0.000 1.045 280 T CA -0.075 62.014 62.100 -0.017 0.000 1.015 280 T CB 0.905 69.763 68.868 -0.017 0.000 1.103 280 T HN 0.607 nan 8.240 nan 0.000 0.496 281 I N 0.269 120.827 120.570 -0.021 0.000 2.546 281 I HA 0.212 4.382 4.170 -0.000 0.000 0.255 281 I C 2.478 178.631 176.117 0.061 0.000 1.163 281 I CA 0.915 62.223 61.300 0.013 0.000 1.457 281 I CB -1.467 36.525 38.000 -0.014 0.000 1.092 281 I HN 0.815 nan 8.210 nan 0.000 0.434 282 G N 1.496 110.320 108.800 0.040 0.000 2.545 282 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 282 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 282 G C 1.782 176.738 174.900 0.093 0.000 1.218 282 G CA 0.998 46.130 45.100 0.054 0.000 0.787 282 G HN 0.533 nan 8.290 nan 0.000 0.571 283 G N 0.321 109.168 108.800 0.079 0.000 2.442 283 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 283 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 283 G C 1.644 176.638 174.900 0.155 0.000 1.141 283 G CA 1.177 46.335 45.100 0.097 0.000 0.763 283 G HN 0.531 nan 8.290 nan 0.000 0.554 284 N N 0.217 119.019 118.700 0.171 0.000 2.043 284 N HA -0.106 4.634 4.740 -0.000 0.000 0.193 284 N C 2.315 177.997 175.510 0.288 0.000 1.037 284 N CA 1.306 54.500 53.050 0.240 0.000 0.851 284 N CB -0.152 38.498 38.487 0.273 0.000 1.027 284 N HN 0.359 nan 8.380 nan 0.000 0.422 285 I N 1.120 121.864 120.570 0.291 0.000 2.202 285 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 285 I C 2.574 178.993 176.117 0.504 0.000 1.091 285 I CA 1.035 62.596 61.300 0.434 0.000 1.368 285 I CB -0.341 37.836 38.000 0.295 0.000 1.058 285 I HN 0.176 nan 8.210 nan 0.000 0.410 286 A N 0.887 123.921 122.820 0.355 0.000 1.908 286 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 286 A C 2.044 179.827 177.584 0.331 0.000 1.181 286 A CA 2.440 54.703 52.037 0.378 0.000 0.627 286 A CB -1.075 18.073 19.000 0.248 0.000 0.818 286 A HN 0.522 nan 8.150 nan 0.000 0.445 287 N N -0.534 118.337 118.700 0.285 0.000 2.192 287 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 287 N C 1.117 176.784 175.510 0.262 0.000 1.013 287 N CA 1.981 55.186 53.050 0.258 0.000 0.863 287 N CB -0.383 38.239 38.487 0.224 0.000 0.990 287 N HN 0.811 nan 8.380 nan 0.000 0.430 288 G N -0.488 108.531 108.800 0.364 0.000 2.198 288 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 288 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 288 G C -0.037 175.024 174.900 0.268 0.000 1.025 288 G CA 0.678 46.044 45.100 0.443 0.000 0.769 288 G HN 0.625 nan 8.290 nan 0.000 0.507 289 S N 0.668 116.492 115.700 0.206 0.000 2.516 289 S HA 0.435 4.905 4.470 -0.000 0.000 0.282 289 S C 0.127 174.776 174.600 0.081 0.000 1.286 289 S CA -0.401 57.893 58.200 0.157 0.000 1.066 289 S CB 1.007 64.284 63.200 0.128 0.000 0.884 289 S HN 0.216 nan 8.310 nan 0.000 0.491 290 P HA -0.013 nan 4.420 nan 0.000 0.236 290 P C 0.593 177.889 177.300 -0.005 0.000 1.172 290 P CA 0.648 63.766 63.100 0.030 0.000 0.759 290 P CB -0.343 31.395 31.700 0.064 0.000 0.843 291 I N -5.268 115.311 120.570 0.016 0.000 4.009 291 I HA 0.446 4.616 4.170 -0.000 0.000 0.331 291 I C 0.808 176.920 176.117 -0.010 0.000 1.462 291 I CA -1.000 60.298 61.300 -0.003 0.000 1.117 291 I CB -0.360 37.638 38.000 -0.004 0.000 1.091 291 I HN -0.302 nan 8.210 nan 0.000 0.410 292 G N 1.072 109.879 108.800 0.012 0.000 2.340 292 G HA2 0.069 4.029 3.960 -0.000 0.000 0.245 292 G HA3 0.069 4.029 3.960 -0.000 0.000 0.245 292 G C 0.262 175.205 174.900 0.070 0.000 1.294 292 G CA -0.112 45.016 45.100 0.046 0.000 0.896 292 G HN 0.342 nan 8.290 nan 0.000 0.522 293 D N 2.173 122.645 120.400 0.120 0.000 2.347 293 D HA -0.050 4.590 4.640 -0.000 0.000 0.213 293 D C 2.284 178.742 176.300 0.264 0.000 0.985 293 D CA 0.898 55.011 54.000 0.188 0.000 0.879 293 D CB 0.320 41.242 40.800 0.203 0.000 0.919 293 D HN 0.525 nan 8.370 nan 0.000 0.526 294 G N 2.423 111.426 108.800 0.339 0.000 2.484 294 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 294 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 294 G C -0.728 174.241 174.900 0.116 0.000 1.219 294 G CA 0.436 45.650 45.100 0.190 0.000 0.791 294 G HN 0.222 nan 8.290 nan 0.000 0.550 295 P HA -0.109 nan 4.420 nan 0.000 0.214 295 P C -1.264 176.048 177.300 0.020 0.000 1.169 295 P CA 2.375 65.517 63.100 0.069 0.000 0.908 295 P CB -0.871 30.762 31.700 -0.111 0.000 0.791 296 P HA -0.194 nan 4.420 nan 0.000 0.216 296 P C 1.434 178.708 177.300 -0.044 0.000 1.153 296 P CA 2.192 65.264 63.100 -0.047 0.000 0.858 296 P CB -0.689 30.967 31.700 -0.072 0.000 0.789 297 A N -0.200 122.609 122.820 -0.020 0.000 1.859 297 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 297 A C 2.244 179.816 177.584 -0.021 0.000 1.198 297 A CA 1.902 53.924 52.037 -0.025 0.000 0.629 297 A CB -1.733 17.267 19.000 -0.000 0.000 0.830 297 A HN 0.101 nan 8.150 nan 0.000 0.446 298 L N -0.826 120.399 121.223 0.004 0.000 2.017 298 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 298 L C 2.583 179.466 176.870 0.022 0.000 1.073 298 L CA 1.548 56.394 54.840 0.010 0.000 0.745 298 L CB -0.807 41.276 42.059 0.041 0.000 0.894 298 L HN 0.372 nan 8.230 nan 0.000 0.432 299 I N 0.553 121.147 120.570 0.040 0.000 2.151 299 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 299 I C 2.832 178.955 176.117 0.010 0.000 1.080 299 I CA 1.480 62.808 61.300 0.046 0.000 1.339 299 I CB -0.516 37.521 38.000 0.062 0.000 1.039 299 I HN 0.222 nan 8.210 nan 0.000 0.409 300 A N 1.082 123.886 122.820 -0.026 0.000 1.972 300 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 300 A C 2.099 179.668 177.584 -0.025 0.000 1.169 300 A CA 1.795 53.800 52.037 -0.052 0.000 0.635 300 A CB -0.699 18.237 19.000 -0.108 0.000 0.810 300 A HN 0.633 nan 8.150 nan 0.000 0.446 301 M N -2.488 117.108 119.600 -0.007 0.000 2.626 301 M HA 0.526 5.006 4.480 -0.000 0.000 0.262 301 M C 0.851 177.165 176.300 0.024 0.000 1.256 301 M CA 0.384 55.695 55.300 0.017 0.000 0.981 301 M CB -0.273 32.343 32.600 0.027 0.000 1.492 301 M HN 0.442 nan 8.290 nan 0.000 0.474 302 G N 1.023 109.835 108.800 0.019 0.000 2.321 302 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.287 302 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.287 302 G C 0.267 175.184 174.900 0.028 0.000 1.018 302 G CA 0.287 45.402 45.100 0.025 0.000 0.855 302 G HN 1.054 nan 8.290 nan 0.000 0.507 303 A N -0.404 122.433 122.820 0.028 0.000 2.366 303 A HA 0.780 5.100 4.320 -0.000 0.000 0.249 303 A C 0.867 178.471 177.584 0.034 0.000 1.084 303 A CA 0.770 52.823 52.037 0.027 0.000 0.794 303 A CB 0.580 19.592 19.000 0.020 0.000 1.034 303 A HN 1.928 nan 8.150 nan 0.000 0.491 304 S N 0.258 115.970 115.700 0.021 0.000 2.536 304 S HA 0.686 5.156 4.470 -0.000 0.000 0.298 304 S C -0.797 173.796 174.600 -0.012 0.000 1.083 304 S CA -0.701 57.505 58.200 0.010 0.000 0.995 304 S CB 1.350 64.550 63.200 0.001 0.000 1.058 304 S HN 1.217 nan 8.310 nan 0.000 0.488 305 L N 1.399 122.600 121.223 -0.037 0.000 2.334 305 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 305 L C -0.745 176.053 176.870 -0.120 0.000 1.014 305 L CA 0.044 54.827 54.840 -0.094 0.000 0.815 305 L CB 2.132 44.096 42.059 -0.159 0.000 1.268 305 L HN 0.867 nan 8.230 nan 0.000 0.428 306 T N 5.805 120.276 114.554 -0.139 0.000 2.842 306 T HA 0.525 4.875 4.350 -0.000 0.000 0.308 306 T C -0.116 174.460 174.700 -0.207 0.000 1.041 306 T CA -0.310 61.704 62.100 -0.142 0.000 0.964 306 T CB 0.268 69.075 68.868 -0.102 0.000 0.972 306 T HN 0.437 nan 8.240 nan 0.000 0.460 307 L N 2.780 123.864 121.223 -0.232 0.000 2.421 307 L HA 0.664 5.004 4.340 -0.000 0.000 0.263 307 L C 0.637 177.316 176.870 -0.318 0.000 1.122 307 L CA -0.850 53.819 54.840 -0.286 0.000 0.804 307 L CB 0.769 42.684 42.059 -0.240 0.000 1.150 307 L HN 0.425 nan 8.230 nan 0.000 0.457 308 R N 1.646 121.841 120.500 -0.509 0.000 2.512 308 R HA 0.301 4.641 4.340 -0.000 0.000 0.291 308 R C -1.147 174.841 176.300 -0.520 0.000 1.097 308 R CA -0.720 55.054 56.100 -0.544 0.000 0.940 308 R CB 1.177 31.082 30.300 -0.658 0.000 1.198 308 R HN 0.484 nan 8.270 nan 0.000 0.429 309 R N 3.194 123.568 120.500 -0.211 0.000 2.332 309 R HA 0.255 4.595 4.340 -0.000 0.000 0.306 309 R C 0.349 176.650 176.300 0.000 0.000 1.117 309 R CA 0.955 57.009 56.100 -0.077 0.000 1.108 309 R CB 0.810 31.068 30.300 -0.070 0.000 1.126 309 R HN 1.028 nan 8.270 nan 0.000 0.548 310 G N 2.826 111.697 108.800 0.118 0.000 3.163 310 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.227 310 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.227 310 G C 0.641 175.609 174.900 0.114 0.000 1.300 310 G CA 1.028 46.212 45.100 0.141 0.000 0.867 310 G HN 0.539 nan 8.290 nan 0.000 0.533 311 Q N -0.148 119.681 119.800 0.049 0.000 2.329 311 Q HA 0.229 4.569 4.340 -0.000 0.000 0.194 311 Q C 0.519 176.519 176.000 0.000 0.000 0.721 311 Q CA 1.176 57.000 55.803 0.035 0.000 0.890 311 Q CB 0.059 28.815 28.738 0.031 0.000 1.280 311 Q HN 0.709 nan 8.270 nan 0.000 0.431 312 E N 1.059 121.249 120.200 -0.017 0.000 2.422 312 E HA 0.256 4.606 4.350 -0.000 0.000 0.260 312 E C -0.465 176.096 176.600 -0.065 0.000 1.108 312 E CA 0.077 56.455 56.400 -0.036 0.000 0.943 312 E CB 0.628 30.306 29.700 -0.037 0.000 0.961 312 E HN 0.055 nan 8.360 nan 0.000 0.443 313 R N 1.275 121.735 120.500 -0.068 0.000 2.549 313 R HA 0.204 4.543 4.340 -0.000 0.000 0.291 313 R C -0.739 175.513 176.300 -0.080 0.000 1.164 313 R CA -0.365 55.680 56.100 -0.092 0.000 0.973 313 R CB 0.891 31.146 30.300 -0.074 0.000 1.210 313 R HN 0.483 nan 8.270 nan 0.000 0.422 314 R N 1.397 121.839 120.500 -0.096 0.000 2.527 314 R HA 0.499 4.839 4.340 -0.000 0.000 0.236 314 R C -0.277 175.977 176.300 -0.076 0.000 1.257 314 R CA -0.594 55.460 56.100 -0.076 0.000 1.088 314 R CB 0.696 30.951 30.300 -0.074 0.000 1.396 314 R HN 0.442 nan 8.270 nan 0.000 0.571 315 R N 0.708 121.171 120.500 -0.061 0.000 2.868 315 R HA 0.238 4.578 4.340 -0.000 0.000 0.262 315 R C -1.771 174.508 176.300 -0.035 0.000 1.163 315 R CA -0.343 55.724 56.100 -0.054 0.000 1.105 315 R CB 0.921 31.196 30.300 -0.041 0.000 1.270 315 R HN 0.721 nan 8.270 nan 0.000 0.437 316 M N 1.875 121.454 119.600 -0.035 0.000 2.569 316 M HA 0.602 5.082 4.480 -0.000 0.000 0.279 316 M C -2.876 173.431 176.300 0.011 0.000 1.253 316 M CA -2.418 52.878 55.300 -0.005 0.000 0.867 316 M CB 2.578 35.182 32.600 0.007 0.000 1.727 316 M HN 0.179 nan 8.290 nan 0.000 0.467 317 P HA 0.091 nan 4.420 nan 0.000 0.265 317 P C 0.747 178.105 177.300 0.096 0.000 1.222 317 P CA -0.300 62.834 63.100 0.055 0.000 0.767 317 P CB 0.413 32.146 31.700 0.056 0.000 0.801 318 L N 5.395 126.683 121.223 0.110 0.000 2.054 318 L HA -0.308 4.032 4.340 -0.000 0.000 0.220 318 L C 2.220 179.281 176.870 0.319 0.000 1.081 318 L CA 2.182 57.134 54.840 0.187 0.000 0.780 318 L CB -0.987 41.195 42.059 0.205 0.000 0.893 318 L HN 0.459 nan 8.230 nan 0.000 0.438 319 E N -0.763 119.608 120.200 0.285 0.000 2.049 319 E HA -0.305 4.045 4.350 -0.000 0.000 0.198 319 E C 1.531 178.334 176.600 0.339 0.000 1.007 319 E CA 1.981 58.587 56.400 0.344 0.000 0.809 319 E CB -1.281 28.541 29.700 0.203 0.000 0.749 319 E HN 0.629 nan 8.360 nan 0.000 0.450 320 D N 0.137 120.662 120.400 0.208 0.000 2.384 320 D HA -0.118 4.522 4.640 -0.000 0.000 0.222 320 D C 1.507 177.895 176.300 0.147 0.000 0.976 320 D CA 0.490 54.581 54.000 0.151 0.000 0.915 320 D CB -0.483 40.379 40.800 0.102 0.000 0.896 320 D HN 0.209 nan 8.370 nan 0.000 0.523 321 F N 0.929 120.837 119.950 -0.070 0.000 2.259 321 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 321 F C 0.300 175.889 175.800 -0.352 0.000 1.088 321 F CA 0.059 57.887 58.000 -0.287 0.000 1.358 321 F CB -0.188 38.511 39.000 -0.502 0.000 1.040 321 F HN -0.286 nan 8.300 nan 0.000 0.505 322 F N 1.821 121.726 119.950 -0.075 0.000 2.375 322 F HA 0.272 4.799 4.527 -0.000 0.000 0.362 322 F C 0.780 176.537 175.800 -0.071 0.000 1.129 322 F CA -0.512 57.391 58.000 -0.161 0.000 1.154 322 F CB 0.434 39.411 39.000 -0.038 0.000 1.205 322 F HN -0.172 nan 8.300 nan 0.000 0.513 323 L N 0.910 122.140 121.223 0.011 0.000 2.228 323 L HA 0.264 4.604 4.340 -0.000 0.000 0.196 323 L C 0.842 177.749 176.870 0.062 0.000 1.162 323 L CA 0.350 55.208 54.840 0.028 0.000 0.801 323 L CB -0.186 41.862 42.059 -0.018 0.000 0.983 323 L HN 0.387 nan 8.230 nan 0.000 0.471 324 E N -1.028 119.200 120.200 0.048 0.000 2.355 324 E HA 0.207 4.557 4.350 -0.000 0.000 0.261 324 E C -1.529 175.142 176.600 0.119 0.000 0.943 324 E CA -0.962 55.488 56.400 0.084 0.000 0.806 324 E CB 1.708 31.444 29.700 0.060 0.000 1.286 324 E HN -0.007 nan 8.360 nan 0.000 0.424 325 Y N 1.649 121.969 120.300 0.032 0.000 2.729 325 Y HA -0.094 4.456 4.550 -0.000 0.000 0.331 325 Y C 0.752 176.667 175.900 0.025 0.000 1.208 325 Y CA 0.755 58.876 58.100 0.034 0.000 1.521 325 Y CB -0.043 38.433 38.460 0.028 0.000 1.233 325 Y HN 0.608 nan 8.280 nan 0.000 0.539 326 R N 2.059 122.270 120.500 -0.481 0.000 3.963 326 R HA -0.236 4.104 4.340 -0.000 0.000 0.394 326 R C -0.538 175.644 176.300 -0.197 0.000 1.131 326 R CA 1.240 57.073 56.100 -0.445 0.000 1.059 326 R CB -1.243 28.686 30.300 -0.619 0.000 1.614 326 R HN 0.671 nan 8.270 nan 0.000 0.546 327 K N 1.288 121.614 120.400 -0.123 0.000 2.579 327 K HA 0.288 4.608 4.320 -0.000 0.000 0.250 327 K C -0.819 175.691 176.600 -0.150 0.000 0.952 327 K CA -0.470 55.757 56.287 -0.100 0.000 0.857 327 K CB 1.367 33.832 32.500 -0.057 0.000 1.123 327 K HN -0.099 nan 8.250 nan 0.000 0.433 328 Q N 1.175 120.835 119.800 -0.234 0.000 2.252 328 Q HA 0.239 4.579 4.340 -0.000 0.000 0.256 328 Q C -1.163 174.669 176.000 -0.279 0.000 1.020 328 Q CA -0.589 54.908 55.803 -0.511 0.000 0.913 328 Q CB 1.265 29.445 28.738 -0.929 0.000 1.286 328 Q HN 0.482 nan 8.270 nan 0.000 0.480 329 D N 0.695 120.936 120.400 -0.266 0.000 2.522 329 D HA 0.224 4.864 4.640 -0.000 0.000 0.218 329 D C -1.139 175.320 176.300 0.265 0.000 1.149 329 D CA -0.101 53.936 54.000 0.060 0.000 0.981 329 D CB 0.073 40.944 40.800 0.119 0.000 1.041 329 D HN 0.276 nan 8.370 nan 0.000 0.518 330 R N 2.217 122.825 120.500 0.181 0.000 2.533 330 R HA 0.377 4.717 4.340 -0.000 0.000 0.288 330 R C -0.672 175.687 176.300 0.099 0.000 1.039 330 R CA -0.845 55.378 56.100 0.205 0.000 0.909 330 R CB 0.919 31.412 30.300 0.323 0.000 1.195 330 R HN 0.086 nan 8.270 nan 0.000 0.438 331 R N 3.452 123.986 120.500 0.058 0.000 2.528 331 R HA 0.367 4.707 4.340 -0.000 0.000 0.271 331 R C -2.291 174.007 176.300 -0.003 0.000 1.056 331 R CA -2.310 53.799 56.100 0.015 0.000 1.117 331 R CB 0.212 30.504 30.300 -0.012 0.000 1.085 331 R HN 0.521 nan 8.270 nan 0.000 0.530 332 P HA -0.059 nan 4.420 nan 0.000 0.260 332 P C 0.691 177.888 177.300 -0.172 0.000 1.172 332 P CA 0.978 64.029 63.100 -0.082 0.000 0.760 332 P CB 0.184 31.840 31.700 -0.074 0.000 0.773 333 G N 1.906 110.485 108.800 -0.369 0.000 2.205 333 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 333 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 333 G C 0.146 174.813 174.900 -0.389 0.000 0.980 333 G CA 0.174 44.900 45.100 -0.623 0.000 0.632 333 G HN 0.618 nan 8.290 nan 0.000 0.533 334 E N 0.030 120.167 120.200 -0.105 0.000 2.313 334 E HA 0.627 4.977 4.350 -0.000 0.000 0.272 334 E C -0.048 176.803 176.600 0.419 0.000 1.038 334 E CA -0.902 55.548 56.400 0.083 0.000 0.863 334 E CB 0.311 30.020 29.700 0.014 0.000 1.060 334 E HN 0.611 nan 8.360 nan 0.000 0.402 335 F N 0.974 121.078 119.950 0.257 0.000 2.578 335 F HA 0.473 5.000 4.527 -0.000 0.000 0.311 335 F C -1.254 174.579 175.800 0.055 0.000 1.094 335 F CA -1.428 56.705 58.000 0.222 0.000 0.923 335 F CB 0.524 39.673 39.000 0.249 0.000 1.230 335 F HN 0.056 nan 8.300 nan 0.000 0.450 336 V N 3.048 123.048 119.914 0.143 0.000 2.493 336 V HA 0.030 4.149 4.120 -0.000 0.000 0.292 336 V C 0.752 176.912 176.094 0.110 0.000 1.016 336 V CA 0.451 62.737 62.300 -0.024 0.000 1.097 336 V CB 0.701 32.499 31.823 -0.042 0.000 0.947 336 V HN 1.069 nan 8.190 nan 0.000 0.479 337 E N 2.638 122.815 120.200 -0.039 0.000 2.332 337 E HA 0.147 4.497 4.350 -0.000 0.000 0.202 337 E C 0.599 177.214 176.600 0.025 0.000 0.877 337 E CA 0.827 57.263 56.400 0.059 0.000 0.979 337 E CB 0.935 30.591 29.700 -0.073 0.000 0.969 337 E HN 0.874 nan 8.360 nan 0.000 0.495 338 S N -0.860 114.818 115.700 -0.036 0.000 2.645 338 S HA 0.398 4.868 4.470 -0.000 0.000 0.268 338 S C -0.968 173.603 174.600 -0.049 0.000 1.110 338 S CA -0.541 57.641 58.200 -0.031 0.000 0.823 338 S CB 1.284 64.470 63.200 -0.023 0.000 1.091 338 S HN 0.061 nan 8.310 nan 0.000 0.466 339 V N -1.120 118.774 119.914 -0.032 0.000 3.001 339 V HA 0.980 5.100 4.120 -0.000 0.000 0.314 339 V C -0.575 175.514 176.094 -0.007 0.000 1.099 339 V CA -0.629 61.658 62.300 -0.022 0.000 0.989 339 V CB 1.420 33.240 31.823 -0.005 0.000 1.040 339 V HN 1.099 nan 8.190 nan 0.000 0.434 340 T N 3.864 118.421 114.554 0.004 0.000 2.881 340 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 340 T C -0.548 174.174 174.700 0.036 0.000 1.000 340 T CA -0.438 61.676 62.100 0.024 0.000 0.978 340 T CB 1.382 70.256 68.868 0.010 0.000 0.997 340 T HN 0.755 nan 8.240 nan 0.000 0.443 341 L N 2.587 123.854 121.223 0.073 0.000 2.303 341 L HA 0.700 5.039 4.340 -0.000 0.000 0.266 341 L C -2.382 174.553 176.870 0.107 0.000 1.011 341 L CA -2.963 51.913 54.840 0.060 0.000 0.818 341 L CB 0.998 43.050 42.059 -0.013 0.000 1.326 341 L HN 0.315 nan 8.230 nan 0.000 0.435 342 P HA 0.053 nan 4.420 nan 0.000 0.270 342 P C -0.206 177.214 177.300 0.201 0.000 1.223 342 P CA -0.351 62.813 63.100 0.107 0.000 0.785 342 P CB 0.813 32.583 31.700 0.117 0.000 0.923 343 K N -0.204 120.188 120.400 -0.014 0.000 2.152 343 K HA -0.043 4.276 4.320 -0.000 0.000 0.206 343 K C 1.108 177.776 176.600 0.114 0.000 1.048 343 K CA 1.400 57.633 56.287 -0.090 0.000 0.933 343 K CB -0.261 32.119 32.500 -0.201 0.000 0.721 343 K HN 0.564 nan 8.250 nan 0.000 0.447 344 S N -1.813 113.919 115.700 0.053 0.000 2.533 344 S HA 0.592 5.062 4.470 -0.000 0.000 0.271 344 S C -1.602 173.011 174.600 0.022 0.000 1.143 344 S CA -0.327 57.826 58.200 -0.078 0.000 0.891 344 S CB 2.082 65.244 63.200 -0.064 0.000 1.105 344 S HN 0.103 nan 8.310 nan 0.000 0.468 345 A N 3.789 126.601 122.820 -0.012 0.000 3.106 345 A HA 0.493 4.813 4.320 -0.000 0.000 0.227 345 A C -2.804 174.799 177.584 0.030 0.000 0.920 345 A CA -0.878 51.203 52.037 0.073 0.000 1.088 345 A CB 0.346 19.472 19.000 0.209 0.000 1.233 345 A HN 0.601 nan 8.150 nan 0.000 0.503 346 P HA 0.320 nan 4.420 nan 0.000 0.266 346 P C 0.811 178.119 177.300 0.013 0.000 1.419 346 P CA 1.517 64.611 63.100 -0.010 0.000 1.112 346 P CB 0.242 31.927 31.700 -0.026 0.000 1.438 347 G N 2.362 111.186 108.800 0.039 0.000 3.897 347 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.207 347 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.207 347 G C -0.314 174.678 174.900 0.154 0.000 0.872 347 G CA -0.426 44.723 45.100 0.082 0.000 0.872 347 G HN 0.479 nan 8.290 nan 0.000 0.442 348 L N 2.881 124.163 121.223 0.098 0.000 2.578 348 L HA 0.503 4.843 4.340 -0.000 0.000 0.279 348 L C -0.029 176.893 176.870 0.087 0.000 1.227 348 L CA 0.176 55.062 54.840 0.077 0.000 0.900 348 L CB 0.128 42.227 42.059 0.066 0.000 1.144 348 L HN 0.161 nan 8.230 nan 0.000 0.496 349 R N 3.960 124.497 120.500 0.060 0.000 2.686 349 R HA 0.533 4.873 4.340 -0.000 0.000 0.283 349 R C -1.422 174.683 176.300 -0.325 0.000 0.978 349 R CA -0.499 55.560 56.100 -0.069 0.000 0.897 349 R CB 1.518 31.818 30.300 0.001 0.000 1.192 349 R HN 0.634 nan 8.270 nan 0.000 0.457 350 C N 2.869 122.021 119.300 -0.248 0.000 2.346 350 C HA 0.539 4.999 4.460 -0.000 0.000 0.326 350 C C -0.739 174.288 174.990 0.061 0.000 1.224 350 C CA -0.758 58.160 59.018 -0.168 0.000 1.408 350 C CB -0.075 27.651 27.740 -0.025 0.000 2.089 350 C HN 0.700 nan 8.230 nan 0.000 0.456 351 Y N 1.979 122.297 120.300 0.029 0.000 2.345 351 Y HA 0.412 4.962 4.550 -0.000 0.000 0.331 351 Y C 0.276 176.205 175.900 0.050 0.000 0.959 351 Y CA -0.759 57.371 58.100 0.049 0.000 1.204 351 Y CB 1.136 39.629 38.460 0.056 0.000 1.135 351 Y HN 0.562 nan 8.280 nan 0.000 0.477 352 K N 4.185 124.721 120.400 0.228 0.000 2.211 352 K HA 0.512 4.832 4.320 -0.000 0.000 0.275 352 K C -1.664 175.034 176.600 0.162 0.000 1.024 352 K CA -0.797 55.588 56.287 0.162 0.000 0.887 352 K CB 0.987 33.573 32.500 0.144 0.000 1.084 352 K HN 0.596 nan 8.250 nan 0.000 0.463 353 L N 3.829 125.125 121.223 0.122 0.000 2.372 353 L HA 0.478 4.818 4.340 -0.000 0.000 0.274 353 L C -1.215 175.703 176.870 0.081 0.000 0.988 353 L CA 0.194 55.096 54.840 0.104 0.000 0.833 353 L CB 1.582 43.685 42.059 0.073 0.000 1.236 353 L HN 0.804 nan 8.230 nan 0.000 0.410 354 S N 3.230 118.963 115.700 0.055 0.000 2.851 354 S HA 0.562 5.031 4.470 -0.000 0.000 0.317 354 S C 0.527 175.104 174.600 -0.039 0.000 1.144 354 S CA -0.895 57.316 58.200 0.018 0.000 0.862 354 S CB 1.406 64.612 63.200 0.010 0.000 1.259 354 S HN 0.539 nan 8.310 nan 0.000 0.564 355 K N -0.238 120.124 120.400 -0.065 0.000 2.243 355 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 355 K C 0.682 177.173 176.600 -0.182 0.000 1.051 355 K CA 0.620 56.839 56.287 -0.113 0.000 0.970 355 K CB 0.143 32.592 32.500 -0.086 0.000 0.755 355 K HN 0.400 nan 8.250 nan 0.000 0.465 356 R N -0.604 119.799 120.500 -0.163 0.000 2.673 356 R HA 0.197 4.537 4.340 -0.000 0.000 0.281 356 R C 0.148 176.376 176.300 -0.121 0.000 0.991 356 R CA -0.409 55.583 56.100 -0.181 0.000 0.896 356 R CB 0.870 31.130 30.300 -0.067 0.000 1.201 356 R HN -0.127 nan 8.270 nan 0.000 0.457 357 F N 0.505 120.461 119.950 0.010 0.000 2.102 357 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 357 F C 0.665 176.471 175.800 0.011 0.000 1.105 357 F CA 0.813 58.820 58.000 0.012 0.000 1.239 357 F CB 0.228 39.233 39.000 0.009 0.000 0.991 357 F HN 0.393 nan 8.300 nan 0.000 0.474 358 D N -0.327 120.189 120.400 0.193 0.000 2.228 358 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 358 D C -0.318 176.018 176.300 0.061 0.000 0.995 358 D CA -0.541 53.524 54.000 0.108 0.000 0.903 358 D CB 1.061 41.907 40.800 0.076 0.000 1.205 358 D HN -0.043 nan 8.370 nan 0.000 0.459 359 Q N 0.814 120.641 119.800 0.045 0.000 2.394 359 Q HA -0.249 4.091 4.340 -0.000 0.000 0.369 359 Q C -1.340 174.665 176.000 0.009 0.000 1.312 359 Q CA 0.868 56.683 55.803 0.021 0.000 1.155 359 Q CB -0.594 28.154 28.738 0.018 0.000 1.311 359 Q HN 0.355 nan 8.270 nan 0.000 0.315 360 D N 0.486 120.887 120.400 0.002 0.000 2.581 360 D HA 0.538 5.178 4.640 -0.000 0.000 0.232 360 D C -0.582 175.696 176.300 -0.036 0.000 1.143 360 D CA -0.553 53.441 54.000 -0.011 0.000 0.881 360 D CB 1.135 41.935 40.800 -0.001 0.000 1.500 360 D HN 0.426 nan 8.370 nan 0.000 0.458 361 I N -0.877 119.669 120.570 -0.039 0.000 2.488 361 I HA 0.573 4.743 4.170 -0.000 0.000 0.299 361 I C -0.155 175.948 176.117 -0.023 0.000 0.984 361 I CA -0.447 60.821 61.300 -0.055 0.000 1.250 361 I CB 1.672 39.635 38.000 -0.061 0.000 1.389 361 I HN 0.070 nan 8.210 nan 0.000 0.488 362 S N 3.832 119.521 115.700 -0.019 0.000 2.572 362 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 362 S C 0.999 175.606 174.600 0.012 0.000 1.341 362 S CA -0.075 58.131 58.200 0.010 0.000 1.043 362 S CB 1.580 64.790 63.200 0.017 0.000 0.887 362 S HN 0.846 nan 8.310 nan 0.000 0.516 363 A N 2.501 125.340 122.820 0.031 0.000 1.911 363 A HA 0.405 4.724 4.320 -0.000 0.000 0.212 363 A C 0.477 178.058 177.584 -0.005 0.000 1.189 363 A CA 0.526 52.582 52.037 0.031 0.000 0.639 363 A CB 0.133 19.194 19.000 0.102 0.000 0.839 363 A HN 0.580 nan 8.150 nan 0.000 0.449 364 V N -1.319 118.597 119.914 0.003 0.000 2.841 364 V HA 0.437 4.557 4.120 -0.000 0.000 0.310 364 V C -1.169 174.966 176.094 0.069 0.000 1.090 364 V CA -0.849 61.454 62.300 0.005 0.000 0.930 364 V CB 1.292 33.090 31.823 -0.041 0.000 1.014 364 V HN 0.319 nan 8.190 nan 0.000 0.425 365 C N 3.522 122.882 119.300 0.100 0.000 2.344 365 C HA 0.847 5.307 4.460 -0.000 0.000 0.326 365 C C 0.530 175.539 174.990 0.032 0.000 1.201 365 C CA -0.076 58.990 59.018 0.080 0.000 1.410 365 C CB -0.144 27.620 27.740 0.041 0.000 2.070 365 C HN 1.164 nan 8.230 nan 0.000 0.445 366 G N 4.830 113.620 108.800 -0.016 0.000 2.468 366 G HA2 0.555 4.515 3.960 -0.000 0.000 0.315 366 G HA3 0.555 4.515 3.960 -0.000 0.000 0.315 366 G C -0.635 174.010 174.900 -0.424 0.000 1.203 366 G CA -0.163 44.708 45.100 -0.381 0.000 0.962 366 G HN 0.906 nan 8.290 nan 0.000 0.476 367 C N 3.556 122.546 119.300 -0.517 0.000 2.251 367 C HA 0.622 5.082 4.460 -0.000 0.000 0.323 367 C C -0.049 174.682 174.990 -0.433 0.000 1.241 367 C CA -0.701 58.080 59.018 -0.395 0.000 1.601 367 C CB -0.723 26.872 27.740 -0.242 0.000 2.251 367 C HN 0.576 nan 8.230 nan 0.000 0.488 368 L N 3.981 124.937 121.223 -0.446 0.000 2.342 368 L HA 0.664 5.004 4.340 -0.000 0.000 0.271 368 L C -0.085 176.574 176.870 -0.350 0.000 1.008 368 L CA 0.039 54.584 54.840 -0.491 0.000 0.818 368 L CB 1.077 42.648 42.059 -0.814 0.000 1.296 368 L HN 0.598 nan 8.230 nan 0.000 0.427 369 N N 2.455 120.979 118.700 -0.293 0.000 2.655 369 N HA 0.486 5.225 4.740 -0.000 0.000 0.277 369 N C -1.845 173.605 175.510 -0.099 0.000 1.177 369 N CA -0.288 52.704 53.050 -0.097 0.000 0.882 369 N CB 0.841 39.301 38.487 -0.045 0.000 1.481 369 N HN 0.490 nan 8.380 nan 0.000 0.547 370 L N 1.026 122.223 121.223 -0.043 0.000 2.313 370 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 370 L C 0.032 176.851 176.870 -0.085 0.000 1.010 370 L CA -0.870 53.907 54.840 -0.105 0.000 0.814 370 L CB 2.131 44.061 42.059 -0.215 0.000 1.304 370 L HN 0.329 nan 8.230 nan 0.000 0.441 371 T N 2.302 116.793 114.554 -0.105 0.000 2.879 371 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 371 T C -0.616 174.031 174.700 -0.090 0.000 0.993 371 T CA -0.400 61.655 62.100 -0.076 0.000 0.975 371 T CB 1.311 70.151 68.868 -0.045 0.000 0.981 371 T HN 0.264 nan 8.240 nan 0.000 0.439 372 L N 2.954 124.131 121.223 -0.077 0.000 2.313 372 L HA 0.589 4.929 4.340 -0.000 0.000 0.283 372 L C 0.226 177.084 176.870 -0.021 0.000 1.013 372 L CA -1.130 53.675 54.840 -0.059 0.000 0.816 372 L CB 1.497 43.523 42.059 -0.056 0.000 1.236 372 L HN 0.345 nan 8.230 nan 0.000 0.419 373 K N 2.914 123.308 120.400 -0.011 0.000 2.187 373 K HA 0.278 4.598 4.320 -0.000 0.000 0.242 373 K C 0.501 177.110 176.600 0.015 0.000 1.179 373 K CA -0.156 56.132 56.287 0.001 0.000 1.097 373 K CB -0.161 32.339 32.500 -0.000 0.000 1.634 373 K HN 0.700 nan 8.250 nan 0.000 0.335 374 G N 2.482 111.295 108.800 0.020 0.000 2.696 374 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.342 374 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.342 374 G C 0.511 175.440 174.900 0.049 0.000 0.100 374 G CA 0.871 45.992 45.100 0.036 0.000 1.213 374 G HN 1.044 nan 8.290 nan 0.000 0.552 375 S N 0.549 116.296 115.700 0.079 0.000 1.860 375 S HA -0.209 4.261 4.470 -0.000 0.000 0.241 375 S C 0.856 175.519 174.600 0.105 0.000 1.007 375 S CA 2.330 60.586 58.200 0.093 0.000 1.412 375 S CB -1.310 61.925 63.200 0.058 0.000 1.757 375 S HN 1.148 nan 8.310 nan 0.000 0.547 376 K N 0.630 121.075 120.400 0.074 0.000 2.259 376 K HA 0.674 4.994 4.320 -0.000 0.000 0.249 376 K C -0.604 176.015 176.600 0.031 0.000 0.942 376 K CA -0.620 55.703 56.287 0.060 0.000 0.816 376 K CB 1.413 33.934 32.500 0.034 0.000 1.155 376 K HN 0.324 nan 8.250 nan 0.000 0.428 377 I N 2.970 123.551 120.570 0.019 0.000 2.363 377 I HA 0.016 4.186 4.170 -0.000 0.000 0.292 377 I C 1.163 177.255 176.117 -0.042 0.000 1.075 377 I CA 0.112 61.386 61.300 -0.043 0.000 1.333 377 I CB 0.637 38.608 38.000 -0.049 0.000 1.415 377 I HN 0.678 nan 8.210 nan 0.000 0.502 378 E N 3.602 123.772 120.200 -0.050 0.000 2.016 378 E HA -0.001 4.349 4.350 -0.000 0.000 0.200 378 E C 0.241 176.813 176.600 -0.047 0.000 0.949 378 E CA 0.810 57.187 56.400 -0.039 0.000 0.879 378 E CB 0.181 29.861 29.700 -0.033 0.000 0.846 378 E HN 0.601 nan 8.360 nan 0.000 0.507 379 T N 0.151 114.674 114.554 -0.051 0.000 2.909 379 T HA 0.539 4.889 4.350 -0.000 0.000 0.289 379 T C -0.380 174.277 174.700 -0.072 0.000 1.005 379 T CA -0.547 61.523 62.100 -0.049 0.000 1.084 379 T CB 1.565 70.412 68.868 -0.036 0.000 0.975 379 T HN 0.284 nan 8.240 nan 0.000 0.509 380 A N 2.775 125.557 122.820 -0.064 0.000 3.007 380 A HA 0.455 4.775 4.320 -0.000 0.000 0.314 380 A C -0.019 177.533 177.584 -0.054 0.000 1.153 380 A CA -0.781 51.208 52.037 -0.081 0.000 0.780 380 A CB 0.467 19.415 19.000 -0.087 0.000 1.258 380 A HN 0.713 nan 8.150 nan 0.000 0.460 381 R N 1.439 121.902 120.500 -0.062 0.000 2.248 381 R HA 0.495 4.835 4.340 -0.000 0.000 0.328 381 R C -1.036 175.213 176.300 -0.084 0.000 1.067 381 R CA 0.277 56.348 56.100 -0.047 0.000 0.924 381 R CB 0.503 30.778 30.300 -0.040 0.000 1.013 381 R HN 0.628 nan 8.270 nan 0.000 0.454 382 I N 2.680 123.227 120.570 -0.038 0.000 2.476 382 I HA 0.323 4.493 4.170 -0.000 0.000 0.281 382 I C -0.408 175.675 176.117 -0.057 0.000 1.040 382 I CA -0.496 60.759 61.300 -0.074 0.000 1.094 382 I CB 1.928 39.983 38.000 0.091 0.000 1.219 382 I HN 0.561 nan 8.210 nan 0.000 0.450 383 A N 6.267 128.945 122.820 -0.236 0.000 2.340 383 A HA 0.905 5.225 4.320 -0.000 0.000 0.331 383 A C -1.292 176.011 177.584 -0.469 0.000 1.140 383 A CA -0.312 51.625 52.037 -0.166 0.000 0.801 383 A CB 0.892 19.829 19.000 -0.104 0.000 1.234 383 A HN 0.534 nan 8.150 nan 0.000 0.469 384 F N 0.545 120.501 119.950 0.010 0.000 2.529 384 F HA 0.583 5.110 4.527 -0.000 0.000 0.320 384 F C 0.853 176.590 175.800 -0.106 0.000 1.118 384 F CA -0.267 57.666 58.000 -0.111 0.000 0.915 384 F CB 2.640 41.434 39.000 -0.343 0.000 1.161 384 F HN 0.754 nan 8.300 nan 0.000 0.445 385 G N 0.289 109.141 108.800 0.086 0.000 2.412 385 G HA2 0.460 4.420 3.960 -0.000 0.000 0.318 385 G HA3 0.460 4.420 3.960 -0.000 0.000 0.318 385 G C 0.654 175.558 174.900 0.005 0.000 1.146 385 G CA -0.224 44.890 45.100 0.023 0.000 0.882 385 G HN 1.271 nan 8.290 nan 0.000 0.501 386 G N 0.654 109.438 108.800 -0.027 0.000 2.155 386 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 386 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 386 G C 1.048 175.882 174.900 -0.110 0.000 0.983 386 G CA 0.852 45.920 45.100 -0.053 0.000 0.676 386 G HN 0.492 nan 8.290 nan 0.000 0.528 387 M N -0.485 119.024 119.600 -0.152 0.000 2.382 387 M HA 0.620 5.099 4.480 -0.000 0.000 0.247 387 M C 1.142 177.414 176.300 -0.047 0.000 1.104 387 M CA 1.074 56.199 55.300 -0.291 0.000 1.030 387 M CB -0.106 31.950 32.600 -0.907 0.000 1.424 387 M HN 1.127 nan 8.290 nan 0.000 0.486 388 A N -1.446 121.391 122.820 0.028 0.000 3.287 388 A HA 0.633 4.953 4.320 -0.000 0.000 0.299 388 A C 0.718 178.310 177.584 0.013 0.000 1.086 388 A CA 0.009 52.083 52.037 0.061 0.000 0.586 388 A CB -0.810 18.293 19.000 0.171 0.000 1.539 388 A HN 0.158 nan 8.150 nan 0.000 0.694 389 G N -1.052 107.767 108.800 0.032 0.000 2.848 389 G HA2 0.444 4.404 3.960 -0.000 0.000 0.208 389 G HA3 0.444 4.404 3.960 -0.000 0.000 0.208 389 G C 0.307 175.311 174.900 0.174 0.000 1.152 389 G CA 1.287 46.423 45.100 0.059 0.000 0.789 389 G HN 1.922 nan 8.290 nan 0.000 0.531 390 V N -0.518 119.465 119.914 0.115 0.000 2.969 390 V HA 0.570 4.689 4.120 -0.000 0.000 0.304 390 V C -2.722 173.380 176.094 0.014 0.000 1.192 390 V CA -2.253 60.099 62.300 0.086 0.000 0.962 390 V CB 2.927 34.835 31.823 0.142 0.000 1.045 390 V HN -0.046 nan 8.190 nan 0.000 0.428 391 P HA 0.255 nan 4.420 nan 0.000 0.264 391 P C -1.192 176.104 177.300 -0.007 0.000 1.229 391 P CA 0.266 63.274 63.100 -0.153 0.000 0.780 391 P CB 0.042 31.476 31.700 -0.443 0.000 0.808 392 K N 2.845 123.330 120.400 0.141 0.000 2.433 392 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 392 K C -0.244 176.511 176.600 0.259 0.000 1.015 392 K CA -1.236 55.164 56.287 0.189 0.000 0.860 392 K CB 2.054 34.664 32.500 0.184 0.000 1.359 392 K HN 0.067 nan 8.250 nan 0.000 0.452 393 R N -0.177 120.437 120.500 0.189 0.000 2.583 393 R HA 0.300 4.640 4.340 -0.000 0.000 0.268 393 R C -0.027 176.419 176.300 0.244 0.000 1.101 393 R CA -0.155 56.062 56.100 0.195 0.000 1.180 393 R CB 1.102 31.469 30.300 0.112 0.000 1.128 393 R HN 0.814 nan 8.270 nan 0.000 0.568 394 A N 1.355 124.350 122.820 0.293 0.000 3.258 394 A HA 0.305 4.625 4.320 -0.000 0.000 0.275 394 A C 1.339 179.014 177.584 0.151 0.000 1.452 394 A CA 0.381 52.587 52.037 0.283 0.000 1.120 394 A CB -0.497 18.834 19.000 0.551 0.000 1.107 394 A HN 0.871 nan 8.150 nan 0.000 0.651 395 A N 1.151 123.997 122.820 0.044 0.000 1.879 395 A HA -0.239 4.081 4.320 -0.000 0.000 0.234 395 A C 2.539 180.149 177.584 0.044 0.000 1.742 395 A CA 3.121 55.173 52.037 0.026 0.000 0.775 395 A CB -1.389 17.599 19.000 -0.020 0.000 0.849 395 A HN 1.604 nan 8.150 nan 0.000 0.487 396 A N -2.186 120.652 122.820 0.031 0.000 1.865 396 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 396 A C 2.103 179.750 177.584 0.106 0.000 1.191 396 A CA 2.082 54.149 52.037 0.050 0.000 0.623 396 A CB -0.822 18.200 19.000 0.036 0.000 0.826 396 A HN 0.850 nan 8.150 nan 0.000 0.444 397 F N 0.678 120.641 119.950 0.022 0.000 2.026 397 F HA -0.204 4.322 4.527 -0.000 0.000 0.296 397 F C 2.349 178.180 175.800 0.051 0.000 1.133 397 F CA 2.336 60.371 58.000 0.058 0.000 1.188 397 F CB -0.605 38.465 39.000 0.116 0.000 0.968 397 F HN 0.390 nan 8.300 nan 0.000 0.476 398 E N -0.090 120.202 120.200 0.154 0.000 2.113 398 E HA -0.363 3.987 4.350 -0.000 0.000 0.210 398 E C 2.237 178.801 176.600 -0.061 0.000 1.040 398 E CA 1.597 58.013 56.400 0.026 0.000 0.847 398 E CB -0.620 29.120 29.700 0.067 0.000 0.755 398 E HN 0.515 nan 8.360 nan 0.000 0.459 399 A N 0.936 123.738 122.820 -0.030 0.000 1.930 399 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 399 A C 2.306 179.851 177.584 -0.064 0.000 1.175 399 A CA 1.484 53.498 52.037 -0.037 0.000 0.627 399 A CB -0.401 18.590 19.000 -0.014 0.000 0.815 399 A HN 0.305 nan 8.150 nan 0.000 0.443 400 A N -1.110 121.654 122.820 -0.092 0.000 2.121 400 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 400 A C 1.905 179.404 177.584 -0.141 0.000 1.154 400 A CA 1.278 53.253 52.037 -0.103 0.000 0.679 400 A CB -0.318 18.622 19.000 -0.100 0.000 0.795 400 A HN 0.374 nan 8.150 nan 0.000 0.458 401 L N -0.188 120.917 121.223 -0.196 0.000 2.071 401 L HA 0.206 4.546 4.340 -0.000 0.000 0.201 401 L C 0.926 177.745 176.870 -0.085 0.000 1.076 401 L CA 0.676 55.413 54.840 -0.172 0.000 0.755 401 L CB -0.805 41.115 42.059 -0.232 0.000 0.915 401 L HN 0.315 nan 8.230 nan 0.000 0.445 402 I N 0.545 121.070 120.570 -0.076 0.000 3.015 402 I HA 0.015 4.185 4.170 -0.000 0.000 0.309 402 I C 1.488 177.586 176.117 -0.031 0.000 1.229 402 I CA 1.212 62.483 61.300 -0.049 0.000 1.430 402 I CB -0.576 37.399 38.000 -0.041 0.000 1.347 402 I HN 0.549 nan 8.210 nan 0.000 0.544 403 G N 3.661 112.450 108.800 -0.019 0.000 2.279 403 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.223 403 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.223 403 G C 0.370 175.274 174.900 0.006 0.000 1.015 403 G CA -0.513 44.584 45.100 -0.007 0.000 0.621 403 G HN 0.540 nan 8.290 nan 0.000 0.506 404 Q N 1.217 121.021 119.800 0.006 0.000 2.535 404 Q HA 0.293 4.633 4.340 -0.000 0.000 0.228 404 Q C -0.429 175.607 176.000 0.059 0.000 1.062 404 Q CA -0.021 55.796 55.803 0.024 0.000 0.967 404 Q CB 0.376 29.122 28.738 0.013 0.000 1.273 404 Q HN 0.407 nan 8.270 nan 0.000 0.554 405 D N 1.235 121.676 120.400 0.067 0.000 2.383 405 D HA 0.000 4.640 4.640 -0.000 0.000 0.252 405 D C 0.010 176.409 176.300 0.166 0.000 1.166 405 D CA 0.007 54.065 54.000 0.097 0.000 0.879 405 D CB 0.218 41.054 40.800 0.060 0.000 1.164 405 D HN 0.322 nan 8.370 nan 0.000 0.462 406 F N 3.537 123.502 119.950 0.024 0.000 2.730 406 F HA 0.062 4.589 4.527 -0.000 0.000 0.333 406 F C 1.007 176.835 175.800 0.046 0.000 1.215 406 F CA -0.164 57.862 58.000 0.044 0.000 1.388 406 F CB -0.620 38.413 39.000 0.055 0.000 1.418 406 F HN 0.133 nan 8.300 nan 0.000 0.576 407 R N 0.368 120.835 120.500 -0.054 0.000 2.531 407 R HA 0.125 4.465 4.340 -0.000 0.000 0.260 407 R C 1.761 177.971 176.300 -0.150 0.000 1.144 407 R CA -0.233 55.783 56.100 -0.141 0.000 1.171 407 R CB 0.550 30.820 30.300 -0.049 0.000 1.199 407 R HN 0.422 nan 8.270 nan 0.000 0.594 408 E N 0.153 120.284 120.200 -0.115 0.000 2.042 408 E HA -0.169 4.181 4.350 -0.000 0.000 0.189 408 E C 0.999 177.605 176.600 0.010 0.000 0.974 408 E CA 1.296 57.664 56.400 -0.052 0.000 0.806 408 E CB -0.013 29.660 29.700 -0.045 0.000 0.769 408 E HN 0.696 nan 8.360 nan 0.000 0.451 409 D N 0.378 120.781 120.400 0.005 0.000 2.220 409 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 409 D C 1.694 178.016 176.300 0.036 0.000 1.001 409 D CA 1.516 55.530 54.000 0.022 0.000 0.875 409 D CB -0.911 39.896 40.800 0.012 0.000 0.921 409 D HN 0.149 nan 8.370 nan 0.000 0.454 410 T N 2.185 116.760 114.554 0.034 0.000 2.474 410 T HA -0.148 4.202 4.350 -0.000 0.000 0.254 410 T C 2.063 176.801 174.700 0.064 0.000 1.191 410 T CA 1.622 63.748 62.100 0.044 0.000 1.231 410 T CB -0.315 68.586 68.868 0.055 0.000 0.865 410 T HN 0.085 nan 8.240 nan 0.000 0.398 411 I N 2.266 122.895 120.570 0.099 0.000 2.191 411 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 411 I C 2.896 179.137 176.117 0.207 0.000 1.061 411 I CA 1.828 63.234 61.300 0.176 0.000 1.329 411 I CB -1.992 36.159 38.000 0.252 0.000 1.024 411 I HN 0.288 nan 8.210 nan 0.000 0.423 412 A N 0.845 123.749 122.820 0.140 0.000 1.892 412 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 412 A C 2.529 180.182 177.584 0.115 0.000 1.188 412 A CA 2.614 54.722 52.037 0.119 0.000 0.631 412 A CB -0.852 18.192 19.000 0.074 0.000 0.822 412 A HN 0.493 nan 8.150 nan 0.000 0.447 413 A N -0.772 122.103 122.820 0.092 0.000 2.016 413 A HA 0.382 4.702 4.320 -0.000 0.000 0.217 413 A C 2.339 179.983 177.584 0.101 0.000 1.162 413 A CA 1.404 53.488 52.037 0.078 0.000 0.662 413 A CB -0.727 18.303 19.000 0.050 0.000 0.812 413 A HN 1.042 nan 8.150 nan 0.000 0.450 414 A N -0.019 122.873 122.820 0.120 0.000 2.070 414 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 414 A C 2.023 179.840 177.584 0.389 0.000 1.159 414 A CA 1.145 53.268 52.037 0.142 0.000 0.656 414 A CB -0.549 18.399 19.000 -0.086 0.000 0.800 414 A HN 0.488 nan 8.150 nan 0.000 0.453 415 L N -0.485 120.961 121.223 0.371 0.000 2.012 415 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 415 L C -0.391 176.576 176.870 0.161 0.000 1.073 415 L CA 1.706 56.721 54.840 0.292 0.000 0.748 415 L CB -1.569 40.581 42.059 0.152 0.000 0.891 415 L HN 0.222 nan 8.230 nan 0.000 0.431 416 P HA -0.207 nan 4.420 nan 0.000 0.217 416 P C 1.816 179.169 177.300 0.089 0.000 1.148 416 P CA 1.406 64.552 63.100 0.077 0.000 0.834 416 P CB -0.023 31.716 31.700 0.065 0.000 0.783 417 L N -1.844 119.472 121.223 0.155 0.000 2.261 417 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 417 L C 2.344 179.302 176.870 0.146 0.000 1.114 417 L CA 0.956 55.894 54.840 0.164 0.000 0.777 417 L CB -0.735 41.461 42.059 0.227 0.000 0.910 417 L HN -0.007 nan 8.230 nan 0.000 0.440 418 L N -0.750 120.536 121.223 0.106 0.000 2.201 418 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 418 L C 2.465 179.372 176.870 0.061 0.000 1.105 418 L CA 0.880 55.731 54.840 0.018 0.000 0.775 418 L CB -0.360 41.572 42.059 -0.212 0.000 0.913 418 L HN 0.251 nan 8.230 nan 0.000 0.440 419 A N -1.480 121.356 122.820 0.026 0.000 2.238 419 A HA -0.067 4.253 4.320 -0.000 0.000 0.208 419 A C 2.035 179.623 177.584 0.007 0.000 1.177 419 A CA 0.466 52.516 52.037 0.021 0.000 0.804 419 A CB -0.107 18.896 19.000 0.005 0.000 0.823 419 A HN 0.435 nan 8.150 nan 0.000 0.482 420 Q N -0.566 119.233 119.800 -0.002 0.000 2.259 420 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 420 Q C 0.786 176.719 176.000 -0.112 0.000 0.938 420 Q CA 0.920 56.703 55.803 -0.032 0.000 0.872 420 Q CB 0.046 28.779 28.738 -0.008 0.000 0.971 420 Q HN 0.566 nan 8.270 nan 0.000 0.494 421 D N -0.297 119.986 120.400 -0.195 0.000 2.183 421 D HA -0.016 4.624 4.640 -0.000 0.000 0.203 421 D C -0.020 175.792 176.300 -0.813 0.000 0.969 421 D CA 1.044 54.713 54.000 -0.552 0.000 0.842 421 D CB 0.262 40.606 40.800 -0.759 0.000 0.957 421 D HN 0.021 nan 8.370 nan 0.000 0.484 422 F N -0.734 119.169 119.950 -0.079 0.000 2.603 422 F HA 0.370 4.897 4.527 -0.000 0.000 0.317 422 F C -0.107 175.641 175.800 -0.087 0.000 1.066 422 F CA -1.025 56.916 58.000 -0.098 0.000 0.941 422 F CB 2.155 41.052 39.000 -0.172 0.000 1.291 422 F HN -0.420 nan 8.300 nan 0.000 0.472 423 T N 0.278 114.908 114.554 0.128 0.000 3.160 423 T HA 0.431 4.781 4.350 -0.000 0.000 0.346 423 T C -2.851 171.868 174.700 0.032 0.000 1.027 423 T CA -1.282 60.848 62.100 0.050 0.000 1.287 423 T CB 0.588 69.468 68.868 0.020 0.000 0.997 423 T HN 0.246 nan 8.240 nan 0.000 0.518 424 P HA 0.648 nan 4.420 nan 0.000 0.281 424 P C -0.594 176.684 177.300 -0.036 0.000 1.281 424 P CA -0.793 62.289 63.100 -0.030 0.000 0.811 424 P CB 0.923 32.566 31.700 -0.095 0.000 1.154 425 L N -0.383 120.812 121.223 -0.047 0.000 2.416 425 L HA 0.414 4.754 4.340 -0.000 0.000 0.263 425 L C 0.722 177.573 176.870 -0.031 0.000 1.065 425 L CA -0.160 54.655 54.840 -0.041 0.000 0.798 425 L CB 0.310 42.334 42.059 -0.058 0.000 1.267 425 L HN 0.353 nan 8.230 nan 0.000 0.467 426 S N -0.072 115.614 115.700 -0.023 0.000 2.475 426 S HA 0.659 5.129 4.470 -0.000 0.000 0.298 426 S C -0.866 173.722 174.600 -0.019 0.000 1.119 426 S CA -0.693 57.498 58.200 -0.014 0.000 1.085 426 S CB 1.515 64.709 63.200 -0.010 0.000 1.028 426 S HN 0.667 nan 8.310 nan 0.000 0.489 427 D N 1.075 121.466 120.400 -0.015 0.000 2.958 427 D HA 0.208 4.848 4.640 -0.000 0.000 0.306 427 D C 1.123 177.414 176.300 -0.016 0.000 1.226 427 D CA -0.763 53.226 54.000 -0.017 0.000 1.032 427 D CB -0.289 40.499 40.800 -0.020 0.000 1.400 427 D HN 0.395 nan 8.370 nan 0.000 0.587 428 M N -0.647 118.944 119.600 -0.015 0.000 2.476 428 M HA 0.117 4.596 4.480 -0.000 0.000 0.262 428 M C 0.933 177.218 176.300 -0.025 0.000 1.079 428 M CA 1.144 56.432 55.300 -0.019 0.000 1.104 428 M CB -0.757 31.834 32.600 -0.015 0.000 1.409 428 M HN 0.329 nan 8.290 nan 0.000 0.467 429 R N 1.162 121.652 120.500 -0.017 0.000 2.173 429 R HA 0.485 4.825 4.340 -0.000 0.000 0.208 429 R C 0.457 176.748 176.300 -0.014 0.000 1.035 429 R CA 0.846 56.937 56.100 -0.015 0.000 1.004 429 R CB 0.166 30.465 30.300 -0.001 0.000 0.917 429 R HN 0.514 nan 8.270 nan 0.000 0.462 430 A N 0.514 123.337 122.820 0.005 0.000 2.586 430 A HA 0.305 4.625 4.320 -0.000 0.000 0.296 430 A C -0.747 176.869 177.584 0.054 0.000 1.040 430 A CA -0.819 51.245 52.037 0.046 0.000 0.701 430 A CB 0.894 20.042 19.000 0.246 0.000 1.277 430 A HN 0.137 nan 8.150 nan 0.000 0.413 431 S N 1.285 117.022 115.700 0.061 0.000 2.592 431 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 431 S C 1.487 176.129 174.600 0.069 0.000 1.326 431 S CA 0.234 58.465 58.200 0.052 0.000 1.024 431 S CB 1.369 64.590 63.200 0.036 0.000 0.921 431 S HN 2.265 nan 8.310 nan 0.000 0.527 432 A N 3.247 126.080 122.820 0.021 0.000 1.909 432 A HA -0.135 4.185 4.320 -0.000 0.000 0.221 432 A C 2.471 180.052 177.584 -0.005 0.000 1.223 432 A CA 2.698 54.733 52.037 -0.004 0.000 0.658 432 A CB -1.860 17.133 19.000 -0.011 0.000 0.831 432 A HN 1.550 nan 8.150 nan 0.000 0.462 433 A N -1.850 120.981 122.820 0.019 0.000 1.883 433 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 433 A C 2.195 179.801 177.584 0.036 0.000 1.186 433 A CA 1.959 54.007 52.037 0.019 0.000 0.624 433 A CB -0.925 18.094 19.000 0.031 0.000 0.822 433 A HN 0.879 nan 8.150 nan 0.000 0.444 434 Y N 0.167 120.438 120.300 -0.049 0.000 2.145 434 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 434 Y C 2.530 178.390 175.900 -0.067 0.000 1.145 434 Y CA 2.128 60.198 58.100 -0.050 0.000 1.148 434 Y CB -0.428 38.005 38.460 -0.045 0.000 0.981 434 Y HN 0.278 nan 8.280 nan 0.000 0.507 435 R N -0.604 119.825 120.500 -0.118 0.000 2.082 435 R HA -0.253 4.087 4.340 -0.000 0.000 0.234 435 R C 2.331 178.453 176.300 -0.296 0.000 1.136 435 R CA 2.101 58.065 56.100 -0.228 0.000 0.935 435 R CB -0.487 29.741 30.300 -0.120 0.000 0.842 435 R HN 0.438 nan 8.270 nan 0.000 0.430 436 M N 1.196 120.665 119.600 -0.219 0.000 2.180 436 M HA -0.271 4.208 4.480 -0.000 0.000 0.260 436 M C 1.896 178.058 176.300 -0.230 0.000 1.071 436 M CA 1.966 57.132 55.300 -0.223 0.000 1.096 436 M CB -0.925 31.599 32.600 -0.128 0.000 1.276 436 M HN 0.160 nan 8.290 nan 0.000 0.426 437 N N -0.080 118.516 118.700 -0.174 0.000 2.069 437 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 437 N C 1.616 177.001 175.510 -0.208 0.000 1.024 437 N CA 2.334 55.292 53.050 -0.153 0.000 0.869 437 N CB -0.313 38.114 38.487 -0.100 0.000 1.035 437 N HN 0.542 nan 8.380 nan 0.000 0.434 438 A N 0.791 123.410 122.820 -0.334 0.000 1.917 438 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 438 A C 2.479 179.945 177.584 -0.196 0.000 1.182 438 A CA 2.351 54.182 52.037 -0.344 0.000 0.633 438 A CB -1.048 17.620 19.000 -0.553 0.000 0.819 438 A HN 0.538 nan 8.150 nan 0.000 0.448 439 A N -0.960 121.702 122.820 -0.263 0.000 1.902 439 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 439 A C 2.121 179.628 177.584 -0.129 0.000 1.181 439 A CA 1.782 53.656 52.037 -0.272 0.000 0.623 439 A CB -0.561 17.952 19.000 -0.811 0.000 0.818 439 A HN 0.651 nan 8.150 nan 0.000 0.443 440 Q N -0.682 119.011 119.800 -0.179 0.000 2.119 440 Q HA 0.017 4.357 4.340 -0.000 0.000 0.201 440 Q C 2.364 178.356 176.000 -0.012 0.000 0.972 440 Q CA 1.190 56.921 55.803 -0.121 0.000 0.847 440 Q CB -0.397 28.277 28.738 -0.106 0.000 0.903 440 Q HN 0.677 nan 8.270 nan 0.000 0.433 441 A N 0.866 123.672 122.820 -0.024 0.000 1.940 441 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 441 A C 2.038 179.660 177.584 0.064 0.000 1.176 441 A CA 1.559 53.599 52.037 0.006 0.000 0.631 441 A CB -0.544 18.434 19.000 -0.036 0.000 0.814 441 A HN 0.330 nan 8.150 nan 0.000 0.446 442 M N -0.690 118.977 119.600 0.113 0.000 2.213 442 M HA -0.132 4.347 4.480 -0.000 0.000 0.263 442 M C 2.508 179.016 176.300 0.346 0.000 1.062 442 M CA 1.154 56.617 55.300 0.271 0.000 1.105 442 M CB -0.514 32.330 32.600 0.407 0.000 1.385 442 M HN 0.511 nan 8.290 nan 0.000 0.417 443 A N 1.293 124.260 122.820 0.245 0.000 1.851 443 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 443 A C 2.097 179.881 177.584 0.333 0.000 1.195 443 A CA 1.573 53.794 52.037 0.306 0.000 0.622 443 A CB -1.050 18.114 19.000 0.274 0.000 0.831 443 A HN 0.451 nan 8.150 nan 0.000 0.444 444 L N -0.973 120.385 121.223 0.224 0.000 1.989 444 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 444 L C 2.785 179.756 176.870 0.168 0.000 1.071 444 L CA 2.043 56.984 54.840 0.169 0.000 0.749 444 L CB -0.689 41.430 42.059 0.100 0.000 0.890 444 L HN 0.517 nan 8.230 nan 0.000 0.431 445 R N -0.600 119.988 120.500 0.148 0.000 2.154 445 R HA -0.281 4.059 4.340 -0.000 0.000 0.248 445 R C 2.404 178.843 176.300 0.231 0.000 1.155 445 R CA 2.041 58.199 56.100 0.098 0.000 0.979 445 R CB -0.500 29.753 30.300 -0.077 0.000 0.869 445 R HN 0.350 nan 8.270 nan 0.000 0.452 446 Y N 0.738 121.203 120.300 0.276 0.000 2.184 446 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 446 Y C 2.105 178.170 175.900 0.276 0.000 1.129 446 Y CA 1.828 60.133 58.100 0.343 0.000 1.144 446 Y CB -0.208 38.463 38.460 0.352 0.000 0.995 446 Y HN -0.076 nan 8.280 nan 0.000 0.513 447 V N 0.804 120.914 119.914 0.327 0.000 2.214 447 V HA -0.385 3.735 4.120 -0.000 0.000 0.247 447 V C 2.316 178.362 176.094 -0.080 0.000 1.051 447 V CA 2.369 64.660 62.300 -0.016 0.000 1.003 447 V CB -1.235 30.518 31.823 -0.116 0.000 0.635 447 V HN 0.311 nan 8.190 nan 0.000 0.447 448 R N 0.193 120.680 120.500 -0.022 0.000 2.133 448 R HA -0.302 4.038 4.340 -0.000 0.000 0.245 448 R C 2.472 178.751 176.300 -0.034 0.000 1.137 448 R CA 2.379 58.461 56.100 -0.031 0.000 0.947 448 R CB -0.626 29.671 30.300 -0.006 0.000 0.865 448 R HN 0.736 nan 8.270 nan 0.000 0.437 449 E N 0.780 120.971 120.200 -0.015 0.000 2.077 449 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 449 E C 1.996 178.563 176.600 -0.055 0.000 0.989 449 E CA 0.917 57.303 56.400 -0.023 0.000 0.800 449 E CB 0.046 29.757 29.700 0.018 0.000 0.746 449 E HN 0.298 nan 8.360 nan 0.000 0.452 450 L N 0.414 121.582 121.223 -0.092 0.000 2.291 450 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 450 L C 1.598 178.454 176.870 -0.023 0.000 1.120 450 L CA 0.683 55.490 54.840 -0.055 0.000 0.799 450 L CB -0.025 42.054 42.059 0.032 0.000 0.925 450 L HN 0.052 nan 8.230 nan 0.000 0.446 451 S N 0.059 115.721 115.700 -0.063 0.000 2.685 451 S HA 0.217 4.687 4.470 -0.000 0.000 0.240 451 S C 1.417 175.993 174.600 -0.039 0.000 0.967 451 S CA 0.447 58.610 58.200 -0.061 0.000 1.009 451 S CB 0.149 63.287 63.200 -0.102 0.000 0.776 451 S HN 0.603 nan 8.310 nan 0.000 0.467 452 G N 2.185 110.967 108.800 -0.030 0.000 2.212 452 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 452 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 452 G C -0.051 174.836 174.900 -0.022 0.000 1.002 452 G CA 0.537 45.623 45.100 -0.022 0.000 0.729 452 G HN 0.610 nan 8.290 nan 0.000 0.517 453 E N 0.283 120.467 120.200 -0.026 0.000 2.373 453 E HA 0.575 4.925 4.350 -0.000 0.000 0.263 453 E C 0.779 177.368 176.600 -0.019 0.000 1.073 453 E CA -0.128 56.259 56.400 -0.022 0.000 0.894 453 E CB 0.604 30.289 29.700 -0.024 0.000 1.008 453 E HN 0.614 nan 8.360 nan 0.000 0.420 454 A N 3.263 126.073 122.820 -0.017 0.000 2.366 454 A HA 0.340 4.660 4.320 -0.000 0.000 0.272 454 A C 0.197 177.770 177.584 -0.018 0.000 1.135 454 A CA -0.450 51.577 52.037 -0.017 0.000 0.804 454 A CB 1.127 20.119 19.000 -0.014 0.000 1.064 454 A HN 0.506 nan 8.150 nan 0.000 0.499 455 V N 1.645 121.544 119.914 -0.024 0.000 3.151 455 V HA 0.272 4.392 4.120 -0.000 0.000 0.235 455 V C 1.016 177.084 176.094 -0.043 0.000 1.501 455 V CA 0.941 63.220 62.300 -0.035 0.000 1.211 455 V CB 0.146 31.944 31.823 -0.042 0.000 1.049 455 V HN 1.032 nan 8.190 nan 0.000 0.455 456 A N 0.296 123.090 122.820 -0.044 0.000 2.280 456 A HA 0.534 4.854 4.320 -0.000 0.000 0.320 456 A C 1.122 178.677 177.584 -0.050 0.000 1.366 456 A CA -0.048 51.957 52.037 -0.054 0.000 0.938 456 A CB 1.102 20.065 19.000 -0.062 0.000 1.157 456 A HN 0.116 nan 8.150 nan 0.000 0.536 457 V N 3.402 123.303 119.914 -0.023 0.000 2.363 457 V HA -0.300 3.820 4.120 -0.000 0.000 0.254 457 V C 2.206 178.245 176.094 -0.092 0.000 1.074 457 V CA 2.349 64.645 62.300 -0.006 0.000 1.069 457 V CB -0.739 31.155 31.823 0.119 0.000 0.659 457 V HN 0.863 nan 8.190 nan 0.000 0.455 458 L N -0.675 120.422 121.223 -0.210 0.000 2.552 458 L HA -0.027 4.313 4.340 -0.000 0.000 0.227 458 L C 1.963 178.739 176.870 -0.157 0.000 1.146 458 L CA 0.921 55.588 54.840 -0.288 0.000 0.858 458 L CB -0.271 41.509 42.059 -0.465 0.000 0.969 458 L HN 0.451 nan 8.230 nan 0.000 0.451 459 E N -1.111 119.027 120.200 -0.102 0.000 2.498 459 E HA 0.096 4.446 4.350 -0.000 0.000 0.203 459 E C 0.063 176.636 176.600 -0.045 0.000 1.013 459 E CA -0.236 56.124 56.400 -0.066 0.000 0.927 459 E CB 0.944 30.613 29.700 -0.052 0.000 1.012 459 E HN 0.093 nan 8.360 nan 0.000 0.482 460 V N 2.832 122.721 119.914 -0.042 0.000 2.614 460 V HA 0.074 4.194 4.120 -0.000 0.000 0.291 460 V C 0.473 176.556 176.094 -0.019 0.000 1.049 460 V CA -0.075 62.212 62.300 -0.023 0.000 1.038 460 V CB 0.903 32.719 31.823 -0.013 0.000 0.980 460 V HN 0.230 nan 8.190 nan 0.000 0.481 461 M N 4.642 124.235 119.600 -0.012 0.000 2.255 461 M HA 0.403 4.883 4.480 -0.000 0.000 0.336 461 M C -1.538 174.762 176.300 -0.001 0.000 1.135 461 M CA -1.566 53.729 55.300 -0.007 0.000 1.145 461 M CB -0.311 32.286 32.600 -0.006 0.000 1.473 461 M HN 0.467 nan 8.290 nan 0.000 0.462 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.105 63.100 0.008 0.000 0.800 462 P CB 0.000 31.706 31.700 0.010 0.000 0.726