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_A 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 5.941 126.138 120.200 -0.005 0.000 2.216 2 E HA 0.555 4.905 4.350 0.000 0.000 0.260 2 E C -1.281 175.304 176.600 -0.024 0.000 0.880 2 E CA -0.585 55.810 56.400 -0.008 0.000 0.765 2 E CB 1.482 31.180 29.700 -0.002 0.000 1.174 2 E HN 0.736 nan 8.360 nan 0.000 0.417 3 I N 0.530 121.086 120.570 -0.024 0.000 2.934 3 I HA 0.860 5.030 4.170 0.000 0.000 0.315 3 I C -0.349 175.773 176.117 0.008 0.000 0.997 3 I CA -0.748 60.544 61.300 -0.013 0.000 1.184 3 I CB 1.739 39.733 38.000 -0.010 0.000 1.400 3 I HN 0.446 nan 8.210 nan 0.000 0.549 4 A N 2.771 125.622 122.820 0.052 0.000 2.515 4 A HA 0.918 5.238 4.320 0.000 0.000 0.298 4 A C -1.053 176.634 177.584 0.172 0.000 1.059 4 A CA -0.478 51.565 52.037 0.010 0.000 0.698 4 A CB 1.390 20.421 19.000 0.052 0.000 1.289 4 A HN 1.003 nan 8.150 nan 0.000 0.404 5 F N -0.753 119.203 119.950 0.011 0.000 2.744 5 F HA 0.648 5.175 4.527 -0.001 0.000 0.311 5 F C -1.781 173.748 175.800 -0.450 0.000 1.144 5 F CA -1.184 56.675 58.000 -0.234 0.000 0.938 5 F CB 0.681 39.533 39.000 -0.246 0.000 1.292 5 F HN 0.479 nan 8.300 nan 0.000 0.444 6 L N 2.956 123.736 121.223 -0.738 0.000 2.360 6 L HA 0.592 4.933 4.340 0.000 0.000 0.276 6 L C -0.876 175.988 176.870 -0.011 0.000 1.121 6 L CA -0.369 54.162 54.840 -0.515 0.000 0.845 6 L CB 1.014 42.635 42.059 -0.730 0.000 1.143 6 L HN 0.689 nan 8.230 nan 0.000 0.452 7 L N 5.902 127.144 121.223 0.031 0.000 2.342 7 L HA 0.478 4.818 4.340 0.000 0.000 0.276 7 L C -0.276 176.648 176.870 0.090 0.000 0.997 7 L CA -0.170 54.770 54.840 0.167 0.000 0.838 7 L CB 0.569 42.804 42.059 0.293 0.000 1.224 7 L HN 0.698 nan 8.230 nan 0.000 0.416 8 N N 4.698 123.448 118.700 0.084 0.000 2.686 8 N HA -0.222 4.518 4.740 0.000 0.000 0.261 8 N C 1.060 176.614 175.510 0.074 0.000 1.001 8 N CA 1.256 54.355 53.050 0.081 0.000 0.764 8 N CB -0.828 37.708 38.487 0.082 0.000 0.898 8 N HN 1.225 nan 8.380 nan 0.000 0.544 9 G N -0.627 108.212 108.800 0.065 0.000 2.184 9 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 9 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 9 G C -0.230 174.703 174.900 0.054 0.000 0.975 9 G CA 0.811 45.954 45.100 0.071 0.000 0.642 9 G HN 0.603 nan 8.290 nan 0.000 0.536 10 E N 0.999 121.217 120.200 0.031 0.000 2.241 10 E HA 0.424 4.774 4.350 0.000 0.000 0.263 10 E C 0.200 176.790 176.600 -0.017 0.000 0.882 10 E CA -0.225 56.189 56.400 0.023 0.000 0.769 10 E CB 1.328 31.042 29.700 0.023 0.000 1.185 10 E HN 0.374 nan 8.360 nan 0.000 0.415 11 T N 1.083 115.647 114.554 0.017 0.000 2.871 11 T HA 0.217 4.567 4.350 0.000 0.000 0.296 11 T C 0.114 174.743 174.700 -0.118 0.000 0.998 11 T CA -0.350 61.751 62.100 0.003 0.000 1.162 11 T CB 0.688 69.641 68.868 0.142 0.000 0.947 11 T HN 0.276 nan 8.240 nan 0.000 0.536 12 R N 1.768 122.067 120.500 -0.335 0.000 2.561 12 R HA 0.494 4.834 4.340 0.000 0.000 0.297 12 R C -0.942 175.053 176.300 -0.508 0.000 0.969 12 R CA -0.778 55.077 56.100 -0.408 0.000 0.879 12 R CB 1.366 31.366 30.300 -0.501 0.000 1.178 12 R HN 0.738 nan 8.270 nan 0.000 0.445 13 R N 3.131 123.487 120.500 -0.240 0.000 2.247 13 R HA 0.411 4.751 4.340 0.000 0.000 0.329 13 R C -0.784 175.473 176.300 -0.071 0.000 1.014 13 R CA -0.543 55.462 56.100 -0.159 0.000 0.907 13 R CB 1.249 31.506 30.300 -0.072 0.000 1.146 13 R HN 0.329 nan 8.270 nan 0.000 0.499 14 V N 3.144 123.022 119.914 -0.060 0.000 2.607 14 V HA 0.346 4.467 4.120 0.000 0.000 0.289 14 V C 0.548 176.671 176.094 0.048 0.000 1.053 14 V CA -0.625 61.717 62.300 0.070 0.000 0.996 14 V CB 1.485 33.351 31.823 0.071 0.000 0.995 14 V HN 0.604 nan 8.190 nan 0.000 0.476 15 R N 3.930 124.478 120.500 0.081 0.000 2.247 15 R HA 0.482 4.822 4.340 0.000 0.000 0.329 15 R C -0.677 175.661 176.300 0.064 0.000 1.014 15 R CA -0.462 55.671 56.100 0.056 0.000 0.907 15 R CB 0.504 30.837 30.300 0.055 0.000 1.146 15 R HN 0.691 nan 8.270 nan 0.000 0.499 16 I N 3.450 124.042 120.570 0.037 0.000 2.588 16 I HA -0.024 4.146 4.170 0.000 0.000 0.283 16 I C 0.940 177.089 176.117 0.052 0.000 1.119 16 I CA 0.739 62.061 61.300 0.036 0.000 1.419 16 I CB 1.110 39.107 38.000 -0.005 0.000 1.394 16 I HN 0.735 nan 8.210 nan 0.000 0.562 17 E N 1.943 122.183 120.200 0.068 0.000 2.614 17 E HA 0.012 4.363 4.350 0.000 0.000 0.201 17 E C -0.648 175.998 176.600 0.076 0.000 0.889 17 E CA -0.089 56.353 56.400 0.070 0.000 1.564 17 E CB 0.756 30.498 29.700 0.069 0.000 1.623 17 E HN 0.612 nan 8.360 nan 0.000 0.898 18 D N 1.459 121.910 120.400 0.085 0.000 2.414 18 D HA 0.126 4.766 4.640 0.000 0.000 0.232 18 D C -1.887 174.470 176.300 0.094 0.000 1.070 18 D CA -2.276 51.778 54.000 0.090 0.000 0.839 18 D CB 1.608 42.463 40.800 0.092 0.000 1.079 18 D HN -0.143 nan 8.370 nan 0.000 0.521 19 P HA 0.015 nan 4.420 nan 0.000 0.241 19 P C 0.864 178.279 177.300 0.192 0.000 1.191 19 P CA 0.412 63.603 63.100 0.152 0.000 0.771 19 P CB 0.514 32.350 31.700 0.228 0.000 0.929 20 T N -1.463 113.177 114.554 0.143 0.000 3.023 20 T HA 0.051 4.401 4.350 0.000 0.000 0.253 20 T C 0.741 175.499 174.700 0.098 0.000 1.038 20 T CA -0.167 62.011 62.100 0.130 0.000 0.962 20 T CB -0.330 68.598 68.868 0.100 0.000 1.018 20 T HN 0.097 nan 8.240 nan 0.000 0.521 21 Q N 2.811 122.667 119.800 0.093 0.000 2.247 21 Q HA 0.106 4.446 4.340 0.000 0.000 0.288 21 Q C 0.255 176.298 176.000 0.072 0.000 1.079 21 Q CA -0.299 55.562 55.803 0.097 0.000 0.932 21 Q CB 0.455 29.277 28.738 0.139 0.000 1.133 21 Q HN 0.514 nan 8.270 nan 0.000 0.377 22 S N 3.293 119.035 115.700 0.070 0.000 2.566 22 S HA -0.082 4.388 4.470 0.000 0.000 0.280 22 S C 0.976 175.611 174.600 0.059 0.000 1.343 22 S CA -0.592 57.636 58.200 0.046 0.000 1.036 22 S CB 0.709 63.936 63.200 0.045 0.000 0.866 22 S HN 0.789 nan 8.310 nan 0.000 0.526 23 L N 2.160 123.384 121.223 0.001 0.000 2.127 23 L HA -0.007 4.333 4.340 0.000 0.000 0.211 23 L C 2.098 179.028 176.870 0.100 0.000 1.089 23 L CA 1.545 56.387 54.840 0.004 0.000 0.757 23 L CB -1.036 40.968 42.059 -0.092 0.000 0.899 23 L HN 0.875 nan 8.230 nan 0.000 0.434 24 L N -0.514 120.749 121.223 0.066 0.000 1.955 24 L HA -0.226 4.114 4.340 0.000 0.000 0.213 24 L C 2.424 179.354 176.870 0.098 0.000 1.072 24 L CA 1.845 56.726 54.840 0.070 0.000 0.755 24 L CB -0.788 41.298 42.059 0.045 0.000 0.888 24 L HN 0.220 nan 8.230 nan 0.000 0.432 25 E N -1.008 119.254 120.200 0.105 0.000 2.070 25 E HA -0.306 4.044 4.350 0.000 0.000 0.197 25 E C 1.757 178.429 176.600 0.121 0.000 1.004 25 E CA 2.012 58.472 56.400 0.100 0.000 0.805 25 E CB -0.637 29.126 29.700 0.104 0.000 0.744 25 E HN 0.669 nan 8.360 nan 0.000 0.451 26 W N 0.437 121.738 121.300 0.002 0.000 2.379 26 W HA -0.099 4.565 4.660 0.006 0.000 0.307 26 W C 1.804 178.331 176.519 0.013 0.000 1.200 26 W CA 1.326 58.677 57.345 0.010 0.000 1.297 26 W CB -0.286 29.177 29.460 0.005 0.000 1.140 26 W HN 0.034 nan 8.180 nan 0.000 0.507 27 L N 0.320 121.718 121.223 0.292 0.000 2.042 27 L HA -0.228 4.112 4.340 0.000 0.000 0.210 27 L C 2.634 179.455 176.870 -0.082 0.000 1.076 27 L CA 1.677 56.588 54.840 0.118 0.000 0.749 27 L CB -0.748 41.421 42.059 0.183 0.000 0.893 27 L HN -0.022 nan 8.230 nan 0.000 0.432 28 R N -0.576 119.896 120.500 -0.046 0.000 2.119 28 R HA -0.006 4.335 4.340 0.000 0.000 0.222 28 R C 2.387 178.621 176.300 -0.109 0.000 1.088 28 R CA 0.932 56.995 56.100 -0.060 0.000 0.984 28 R CB -0.318 29.971 30.300 -0.018 0.000 0.884 28 R HN 0.302 nan 8.270 nan 0.000 0.447 29 A N 1.369 124.100 122.820 -0.149 0.000 1.972 29 A HA -0.147 4.174 4.320 0.000 0.000 0.219 29 A C 1.653 179.073 177.584 -0.274 0.000 1.169 29 A CA 1.232 53.157 52.037 -0.187 0.000 0.635 29 A CB -0.130 18.755 19.000 -0.192 0.000 0.810 29 A HN 0.123 nan 8.150 nan 0.000 0.446 30 E N -1.214 118.737 120.200 -0.414 0.000 2.478 30 E HA 0.083 4.434 4.350 0.000 0.000 0.198 30 E C 1.365 177.836 176.600 -0.215 0.000 1.046 30 E CA 0.744 56.896 56.400 -0.414 0.000 0.870 30 E CB -0.299 29.024 29.700 -0.627 0.000 0.818 30 E HN 0.823 nan 8.360 nan 0.000 0.527 31 G N 1.151 109.858 108.800 -0.155 0.000 2.157 31 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 31 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 31 G C 0.379 175.237 174.900 -0.069 0.000 0.979 31 G CA 0.139 45.183 45.100 -0.093 0.000 0.650 31 G HN 0.289 nan 8.290 nan 0.000 0.529 32 L N 1.855 123.034 121.223 -0.074 0.000 2.391 32 L HA 0.235 4.575 4.340 0.000 0.000 0.249 32 L C 1.869 178.721 176.870 -0.029 0.000 1.308 32 L CA 0.251 55.071 54.840 -0.034 0.000 1.209 32 L CB 0.202 42.260 42.059 -0.001 0.000 1.401 32 L HN 0.188 nan 8.230 nan 0.000 0.416 33 T N 0.449 114.982 114.554 -0.035 0.000 3.085 33 T HA -0.035 4.315 4.350 0.000 0.000 0.263 33 T C 1.803 176.472 174.700 -0.053 0.000 1.127 33 T CA 1.107 63.185 62.100 -0.037 0.000 1.103 33 T CB 0.185 69.035 68.868 -0.029 0.000 0.921 33 T HN 0.754 nan 8.240 nan 0.000 0.510 34 G N 0.998 109.768 108.800 -0.051 0.000 2.448 34 G HA2 -0.065 3.896 3.960 0.000 0.000 0.218 34 G HA3 -0.065 3.896 3.960 0.000 0.000 0.218 34 G C 0.734 175.577 174.900 -0.096 0.000 1.135 34 G CA 0.378 45.435 45.100 -0.071 0.000 0.784 34 G HN 0.439 nan 8.290 nan 0.000 0.543 35 T N 2.720 117.235 114.554 -0.065 0.000 2.769 35 T HA 0.352 4.702 4.350 0.000 0.000 0.293 35 T C 0.051 174.695 174.700 -0.093 0.000 0.931 35 T CA -0.089 61.971 62.100 -0.067 0.000 1.139 35 T CB 1.227 70.082 68.868 -0.022 0.000 0.881 35 T HN -0.040 nan 8.240 nan 0.000 0.532 36 K N 2.539 122.846 120.400 -0.156 0.000 2.106 36 K HA 0.401 4.721 4.320 0.000 0.000 0.246 36 K C 0.166 176.749 176.600 -0.028 0.000 0.987 36 K CA -0.775 55.383 56.287 -0.215 0.000 0.904 36 K CB 1.360 33.450 32.500 -0.683 0.000 1.071 36 K HN 0.648 nan 8.250 nan 0.000 0.453 37 E N 0.073 120.340 120.200 0.112 0.000 2.129 37 E HA 0.375 4.725 4.350 0.000 0.000 0.268 37 E C 0.020 176.786 176.600 0.277 0.000 0.900 37 E CA -0.404 56.093 56.400 0.161 0.000 0.755 37 E CB 0.849 30.620 29.700 0.118 0.000 1.117 37 E HN 0.758 nan 8.360 nan 0.000 0.410 38 G N 2.275 111.199 108.800 0.208 0.000 2.781 38 G HA2 0.004 3.964 3.960 0.000 0.000 0.208 38 G HA3 0.004 3.964 3.960 0.000 0.000 0.208 38 G C 0.852 175.808 174.900 0.093 0.000 1.099 38 G CA 0.727 45.944 45.100 0.195 0.000 0.776 38 G HN 0.709 nan 8.290 nan 0.000 0.532 39 C N -3.755 115.590 119.300 0.074 0.000 5.058 39 C HA 0.386 4.846 4.460 0.000 0.000 0.489 39 C C 0.932 175.948 174.990 0.044 0.000 1.154 39 C CA 0.416 59.464 59.018 0.049 0.000 2.465 39 C CB -0.601 27.164 27.740 0.042 0.000 3.200 39 C HN 0.340 nan 8.230 nan 0.000 0.444 40 N N 1.538 120.265 118.700 0.045 0.000 2.776 40 N HA -0.204 4.536 4.740 0.000 0.000 0.250 40 N C 0.111 175.639 175.510 0.031 0.000 1.112 40 N CA 1.180 54.252 53.050 0.038 0.000 0.733 40 N CB -0.686 37.826 38.487 0.043 0.000 1.097 40 N HN 0.880 nan 8.380 nan 0.000 0.558 41 E N -1.296 118.920 120.200 0.027 0.000 2.801 41 E HA 0.184 4.534 4.350 0.000 0.000 0.212 41 E C 0.970 177.580 176.600 0.016 0.000 0.963 41 E CA 0.519 56.933 56.400 0.024 0.000 1.247 41 E CB 0.553 30.271 29.700 0.029 0.000 1.076 41 E HN 0.464 nan 8.360 nan 0.000 0.504 42 G N 1.650 110.457 108.800 0.011 0.000 2.179 42 G HA2 -0.354 3.607 3.960 0.000 0.000 0.260 42 G HA3 -0.354 3.607 3.960 0.000 0.000 0.260 42 G C 0.632 175.536 174.900 0.007 0.000 0.977 42 G CA 0.856 45.960 45.100 0.006 0.000 0.641 42 G HN 0.408 nan 8.290 nan 0.000 0.533 43 D N -1.090 119.317 120.400 0.012 0.000 2.301 43 D HA 0.118 4.758 4.640 0.000 0.000 0.206 43 D C 2.524 178.832 176.300 0.013 0.000 0.979 43 D CA 1.636 55.644 54.000 0.014 0.000 0.874 43 D CB -0.059 40.752 40.800 0.019 0.000 0.968 43 D HN 0.720 nan 8.370 nan 0.000 0.510 44 C N -2.446 116.862 119.300 0.014 0.000 2.935 44 C HA 0.634 5.094 4.460 0.000 0.000 0.308 44 C C 2.065 177.038 174.990 -0.028 0.000 1.263 44 C CA 0.511 59.540 59.018 0.018 0.000 1.738 44 C CB -0.012 27.759 27.740 0.052 0.000 2.237 44 C HN 0.369 nan 8.230 nan 0.000 0.600 45 G N 0.868 109.641 108.800 -0.045 0.000 2.179 45 G HA2 -0.173 3.787 3.960 0.000 0.000 0.260 45 G HA3 -0.173 3.787 3.960 0.000 0.000 0.260 45 G C 1.286 176.127 174.900 -0.098 0.000 0.977 45 G CA 0.823 45.863 45.100 -0.100 0.000 0.641 45 G HN 1.475 nan 8.290 nan 0.000 0.533 46 A N -0.047 122.751 122.820 -0.038 0.000 2.024 46 A HA 0.073 4.393 4.320 0.000 0.000 0.220 46 A C 2.505 180.055 177.584 -0.057 0.000 1.164 46 A CA 2.513 54.534 52.037 -0.027 0.000 0.643 46 A CB -0.909 18.134 19.000 0.072 0.000 0.806 46 A HN 1.823 nan 8.150 nan 0.000 0.451 47 C N -2.283 116.994 119.300 -0.038 0.000 2.780 47 C HA 0.347 4.807 4.460 0.000 0.000 0.287 47 C C 0.856 175.820 174.990 -0.044 0.000 1.288 47 C CA -0.433 58.564 59.018 -0.036 0.000 1.713 47 C CB -2.092 25.640 27.740 -0.013 0.000 1.955 47 C HN 0.330 nan 8.230 nan 0.000 0.613 48 T N 3.374 117.892 114.554 -0.060 0.000 2.750 48 T HA 0.292 4.642 4.350 0.000 0.000 0.277 48 T C 0.401 175.072 174.700 -0.049 0.000 0.996 48 T CA 1.058 63.122 62.100 -0.061 0.000 1.195 48 T CB -0.145 68.672 68.868 -0.084 0.000 0.963 48 T HN 0.845 nan 8.240 nan 0.000 0.516 49 V N 2.163 122.050 119.914 -0.046 0.000 3.019 49 V HA 0.728 4.848 4.120 0.000 0.000 0.317 49 V C -0.250 175.817 176.094 -0.046 0.000 1.094 49 V CA -1.459 60.816 62.300 -0.042 0.000 1.000 49 V CB 2.204 33.999 31.823 -0.046 0.000 1.060 49 V HN 0.819 nan 8.190 nan 0.000 0.443 50 M N 4.014 123.591 119.600 -0.039 0.000 2.205 50 M HA 0.676 5.156 4.480 0.000 0.000 0.344 50 M C -0.931 175.338 176.300 -0.052 0.000 1.085 50 M CA -0.761 54.515 55.300 -0.039 0.000 1.001 50 M CB 1.108 33.693 32.600 -0.026 0.000 1.626 50 M HN 0.892 nan 8.290 nan 0.000 0.442 51 I N 1.979 122.512 120.570 -0.061 0.000 2.603 51 I HA 0.715 4.885 4.170 0.000 0.000 0.300 51 I C -0.997 175.088 176.117 -0.053 0.000 1.017 51 I CA -0.781 60.475 61.300 -0.074 0.000 1.098 51 I CB 1.965 39.903 38.000 -0.103 0.000 1.279 51 I HN 0.777 nan 8.210 nan 0.000 0.437 52 R N 2.895 123.367 120.500 -0.047 0.000 2.795 52 R HA 0.670 5.011 4.340 0.000 0.000 0.275 52 R C -1.812 174.485 176.300 -0.005 0.000 0.981 52 R CA -0.275 55.812 56.100 -0.023 0.000 0.917 52 R CB 1.859 32.153 30.300 -0.011 0.000 1.202 52 R HN 1.037 nan 8.270 nan 0.000 0.469 53 D N 1.540 121.947 120.400 0.011 0.000 3.182 53 D HA 0.147 4.787 4.640 0.000 0.000 0.352 53 D C 0.301 176.618 176.300 0.029 0.000 1.421 53 D CA -0.103 53.921 54.000 0.040 0.000 0.912 53 D CB -0.081 40.739 40.800 0.034 0.000 1.461 53 D HN 0.405 nan 8.370 nan 0.000 0.548 54 A N 0.098 122.936 122.820 0.029 0.000 1.948 54 A HA 0.078 4.398 4.320 0.000 0.000 0.220 54 A C 2.190 179.775 177.584 0.001 0.000 1.177 54 A CA 3.465 55.511 52.037 0.016 0.000 0.636 54 A CB -1.494 17.512 19.000 0.011 0.000 0.815 54 A HN 0.912 nan 8.150 nan 0.000 0.449 55 A N -1.928 120.887 122.820 -0.008 0.000 1.972 55 A HA 0.370 4.690 4.320 0.000 0.000 0.219 55 A C 1.770 179.345 177.584 -0.016 0.000 1.169 55 A CA 2.094 54.121 52.037 -0.018 0.000 0.635 55 A CB -0.819 18.164 19.000 -0.029 0.000 0.810 55 A HN 2.085 nan 8.150 nan 0.000 0.446 56 G N -1.955 106.839 108.800 -0.011 0.000 2.250 56 G HA2 0.335 4.295 3.960 0.000 0.000 0.196 56 G HA3 0.335 4.295 3.960 0.000 0.000 0.196 56 G C -0.195 174.697 174.900 -0.015 0.000 1.308 56 G CA 0.247 45.340 45.100 -0.011 0.000 1.207 56 G HN 1.648 nan 8.290 nan 0.000 0.505 57 S N -0.293 115.396 115.700 -0.018 0.000 2.548 57 S HA 0.904 5.374 4.470 0.000 0.000 0.286 57 S C -0.527 174.059 174.600 -0.023 0.000 1.098 57 S CA 0.031 58.218 58.200 -0.021 0.000 0.930 57 S CB 2.464 65.654 63.200 -0.016 0.000 1.070 57 S HN 1.592 nan 8.310 nan 0.000 0.480 58 R N 0.218 120.701 120.500 -0.029 0.000 2.663 58 R HA 0.757 5.097 4.340 0.000 0.000 0.267 58 R C -1.340 174.940 176.300 -0.033 0.000 1.038 58 R CA -1.130 54.953 56.100 -0.028 0.000 0.886 58 R CB 1.337 31.616 30.300 -0.035 0.000 1.249 58 R HN 0.813 nan 8.270 nan 0.000 0.463 59 A N 1.997 124.801 122.820 -0.026 0.000 2.320 59 A HA 0.560 4.880 4.320 0.000 0.000 0.287 59 A C 0.337 177.898 177.584 -0.039 0.000 1.181 59 A CA -0.445 51.573 52.037 -0.032 0.000 0.831 59 A CB 0.613 19.598 19.000 -0.024 0.000 1.102 59 A HN 0.743 nan 8.150 nan 0.000 0.513 60 V N 0.503 120.388 119.914 -0.048 0.000 3.126 60 V HA 0.618 4.738 4.120 0.000 0.000 0.314 60 V C -0.584 175.480 176.094 -0.050 0.000 1.138 60 V CA -1.486 60.784 62.300 -0.050 0.000 1.034 60 V CB 1.988 33.774 31.823 -0.062 0.000 1.075 60 V HN 0.674 nan 8.190 nan 0.000 0.442 61 N N 1.626 120.299 118.700 -0.044 0.000 2.411 61 N HA 0.498 5.238 4.740 0.000 0.000 0.259 61 N C 0.963 176.449 175.510 -0.040 0.000 1.103 61 N CA 0.403 53.430 53.050 -0.038 0.000 0.954 61 N CB 1.551 40.021 38.487 -0.028 0.000 1.085 61 N HN 1.009 nan 8.380 nan 0.000 0.485 62 A N 1.515 124.313 122.820 -0.036 0.000 2.125 62 A HA -0.156 4.164 4.320 0.000 0.000 0.219 62 A C 2.097 179.671 177.584 -0.017 0.000 1.156 62 A CA 1.169 53.186 52.037 -0.033 0.000 0.671 62 A CB -0.583 18.406 19.000 -0.018 0.000 0.794 62 A HN 0.864 nan 8.150 nan 0.000 0.459 63 C N -2.112 117.183 119.300 -0.009 0.000 2.485 63 C HA 0.315 4.776 4.460 0.000 0.000 0.277 63 C C 2.232 177.218 174.990 -0.007 0.000 1.376 63 C CA 0.436 59.456 59.018 0.003 0.000 1.759 63 C CB -1.420 26.328 27.740 0.013 0.000 1.970 63 C HN 0.453 nan 8.230 nan 0.000 0.509 64 L N 0.013 121.224 121.223 -0.021 0.000 2.209 64 L HA 0.174 4.514 4.340 0.000 0.000 0.207 64 L C 1.586 178.434 176.870 -0.037 0.000 1.094 64 L CA 0.482 55.302 54.840 -0.033 0.000 0.790 64 L CB -0.387 41.651 42.059 -0.035 0.000 0.932 64 L HN 0.333 nan 8.230 nan 0.000 0.447 65 M N 1.072 120.645 119.600 -0.045 0.000 2.200 65 M HA 0.263 4.743 4.480 0.000 0.000 0.355 65 M C -0.536 175.730 176.300 -0.056 0.000 1.283 65 M CA 0.462 55.724 55.300 -0.063 0.000 1.124 65 M CB 0.864 33.404 32.600 -0.101 0.000 1.625 65 M HN -0.029 nan 8.290 nan 0.000 0.463 66 M N 4.221 123.798 119.600 -0.038 0.000 2.537 66 M HA 0.279 4.759 4.480 0.000 0.000 0.324 66 M C 0.725 176.905 176.300 -0.200 0.000 1.187 66 M CA -0.609 54.669 55.300 -0.036 0.000 0.993 66 M CB 1.566 34.251 32.600 0.142 0.000 1.666 66 M HN 0.758 nan 8.290 nan 0.000 0.461 67 L N 2.033 123.123 121.223 -0.221 0.000 1.997 67 L HA -0.205 4.135 4.340 0.000 0.000 0.216 67 L C -0.654 175.967 176.870 -0.415 0.000 1.074 67 L CA 2.015 56.642 54.840 -0.356 0.000 0.763 67 L CB -1.400 40.450 42.059 -0.348 0.000 0.890 67 L HN 0.598 nan 8.230 nan 0.000 0.434 68 P HA -0.224 nan 4.420 nan 0.000 0.218 68 P C 1.262 178.272 177.300 -0.483 0.000 1.146 68 P CA 1.320 64.072 63.100 -0.581 0.000 0.820 68 P CB -0.049 31.062 31.700 -0.982 0.000 0.778 69 Q N -0.920 118.554 119.800 -0.544 0.000 2.364 69 Q HA -0.084 4.256 4.340 0.000 0.000 0.207 69 Q C 1.808 177.693 176.000 -0.191 0.000 0.970 69 Q CA 0.840 56.436 55.803 -0.346 0.000 0.888 69 Q CB -0.438 28.117 28.738 -0.305 0.000 0.951 69 Q HN 0.436 nan 8.270 nan 0.000 0.469 70 I N -3.865 116.563 120.570 -0.238 0.000 3.956 70 I HA 0.350 4.521 4.170 0.000 0.000 0.333 70 I C 0.523 176.573 176.117 -0.111 0.000 1.302 70 I CA -0.639 60.515 61.300 -0.245 0.000 1.122 70 I CB 0.075 37.776 38.000 -0.498 0.000 1.013 70 I HN -0.216 nan 8.210 nan 0.000 0.405 71 A N 1.939 124.731 122.820 -0.046 0.000 2.598 71 A HA 0.306 4.626 4.320 0.000 0.000 0.239 71 A C 1.698 179.316 177.584 0.056 0.000 1.032 71 A CA 0.890 52.912 52.037 -0.026 0.000 0.760 71 A CB -0.850 18.010 19.000 -0.234 0.000 0.946 71 A HN 1.258 nan 8.150 nan 0.000 0.512 72 G N 1.766 110.664 108.800 0.163 0.000 2.175 72 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 72 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 72 G C 0.310 175.395 174.900 0.308 0.000 0.979 72 G CA 1.172 46.441 45.100 0.281 0.000 0.663 72 G HN 0.935 nan 8.290 nan 0.000 0.533 73 K N -0.052 120.435 120.400 0.146 0.000 2.168 73 K HA 0.764 5.084 4.320 0.000 0.000 0.239 73 K C 0.123 176.633 176.600 -0.151 0.000 0.999 73 K CA -0.168 56.136 56.287 0.027 0.000 0.900 73 K CB 1.712 34.190 32.500 -0.037 0.000 1.111 73 K HN 0.454 nan 8.250 nan 0.000 0.452 74 A N 1.610 124.343 122.820 -0.144 0.000 2.292 74 A HA 0.504 4.824 4.320 0.000 0.000 0.319 74 A C -1.159 176.353 177.584 -0.120 0.000 1.206 74 A CA -0.609 51.301 52.037 -0.211 0.000 0.835 74 A CB 0.354 19.276 19.000 -0.129 0.000 1.164 74 A HN 0.547 nan 8.150 nan 0.000 0.505 75 L N 2.257 123.425 121.223 -0.093 0.000 2.362 75 L HA 0.883 5.224 4.340 0.000 0.000 0.275 75 L C -0.621 176.242 176.870 -0.011 0.000 0.998 75 L CA -0.410 54.386 54.840 -0.073 0.000 0.820 75 L CB 1.728 43.700 42.059 -0.145 0.000 1.270 75 L HN 0.620 nan 8.230 nan 0.000 0.415 76 R N 1.971 122.466 120.500 -0.008 0.000 2.562 76 R HA 0.779 5.119 4.340 0.000 0.000 0.298 76 R C -0.455 175.856 176.300 0.019 0.000 0.961 76 R CA -0.114 56.001 56.100 0.026 0.000 0.881 76 R CB 1.741 32.060 30.300 0.032 0.000 1.159 76 R HN 0.910 nan 8.270 nan 0.000 0.450 77 T N -0.619 113.958 114.554 0.037 0.000 2.919 77 T HA 0.296 4.646 4.350 0.000 0.000 0.282 77 T C 1.184 175.899 174.700 0.025 0.000 1.020 77 T CA -0.712 61.403 62.100 0.025 0.000 0.994 77 T CB 0.723 69.613 68.868 0.037 0.000 1.180 77 T HN 0.326 nan 8.240 nan 0.000 0.566 78 I N 1.685 122.261 120.570 0.009 0.000 2.151 78 I HA -0.170 4.000 4.170 0.000 0.000 0.243 78 I C 2.448 178.579 176.117 0.024 0.000 1.080 78 I CA 1.859 63.164 61.300 0.008 0.000 1.339 78 I CB -0.719 37.274 38.000 -0.012 0.000 1.039 78 I HN 0.835 nan 8.210 nan 0.000 0.409 79 E N -0.289 119.923 120.200 0.019 0.000 2.401 79 E HA -0.123 4.227 4.350 0.000 0.000 0.199 79 E C 1.802 178.424 176.600 0.036 0.000 1.023 79 E CA 1.110 57.521 56.400 0.019 0.000 0.859 79 E CB -0.730 28.977 29.700 0.011 0.000 0.780 79 E HN 0.632 nan 8.360 nan 0.000 0.523 80 G N 0.644 109.481 108.800 0.061 0.000 3.277 80 G HA2 0.141 4.102 3.960 0.000 0.000 0.243 80 G HA3 0.141 4.102 3.960 0.000 0.000 0.243 80 G C 1.275 176.282 174.900 0.178 0.000 1.107 80 G CA -0.369 44.790 45.100 0.098 0.000 0.771 80 G HN 0.041 nan 8.290 nan 0.000 0.544 81 I N 1.533 122.199 120.570 0.160 0.000 2.406 81 I HA 0.121 4.291 4.170 0.000 0.000 0.249 81 I C 1.915 178.299 176.117 0.445 0.000 1.122 81 I CA 0.261 61.705 61.300 0.240 0.000 1.431 81 I CB -0.750 37.305 38.000 0.091 0.000 1.087 81 I HN 0.152 nan 8.210 nan 0.000 0.424 82 A N 0.897 123.854 122.820 0.229 0.000 2.322 82 A HA 0.621 4.941 4.320 0.000 0.000 0.269 82 A C 0.572 177.949 177.584 -0.345 0.000 1.094 82 A CA -0.078 52.014 52.037 0.091 0.000 0.807 82 A CB 0.224 19.216 19.000 -0.013 0.000 1.047 82 A HN 0.285 nan 8.150 nan 0.000 0.487 83 A N 2.310 124.493 122.820 -1.061 0.000 2.520 83 A HA 0.429 4.749 4.320 0.000 0.000 0.235 83 A C -1.226 175.904 177.584 -0.757 0.000 1.065 83 A CA -0.527 50.449 52.037 -1.768 0.000 0.764 83 A CB -0.553 17.410 19.000 -1.727 0.000 1.002 83 A HN 0.616 nan 8.150 nan 0.000 0.502 84 P HA -0.213 nan 4.420 nan 0.000 0.216 84 P C 0.613 177.787 177.300 -0.209 0.000 1.154 84 P CA 1.973 64.918 63.100 -0.258 0.000 0.865 84 P CB -0.142 31.465 31.700 -0.155 0.000 0.789 85 D N -2.618 117.643 120.400 -0.232 0.000 2.371 85 D HA 0.072 4.712 4.640 0.000 0.000 0.221 85 D C 1.371 177.578 176.300 -0.155 0.000 0.986 85 D CA 0.984 54.888 54.000 -0.160 0.000 0.899 85 D CB -0.745 39.971 40.800 -0.139 0.000 0.902 85 D HN 0.270 nan 8.370 nan 0.000 0.530 86 G N -0.164 108.515 108.800 -0.202 0.000 2.201 86 G HA2 -0.283 3.677 3.960 0.000 0.000 0.212 86 G HA3 -0.283 3.677 3.960 0.000 0.000 0.212 86 G C 0.268 175.072 174.900 -0.160 0.000 0.994 86 G CA -0.277 44.730 45.100 -0.155 0.000 0.644 86 G HN 0.435 nan 8.290 nan 0.000 0.508 87 R N 0.648 121.014 120.500 -0.224 0.000 2.491 87 R HA 0.555 4.895 4.340 0.000 0.000 0.283 87 R C 0.829 177.042 176.300 -0.145 0.000 1.072 87 R CA -0.392 55.605 56.100 -0.173 0.000 1.048 87 R CB 0.184 30.376 30.300 -0.181 0.000 0.983 87 R HN 0.241 nan 8.270 nan 0.000 0.450 88 L N 3.893 125.098 121.223 -0.030 0.000 2.426 88 L HA 0.097 4.437 4.340 0.000 0.000 0.271 88 L C 0.960 177.932 176.870 0.170 0.000 1.169 88 L CA -0.210 54.666 54.840 0.059 0.000 0.836 88 L CB 0.588 42.677 42.059 0.050 0.000 1.112 88 L HN 0.596 nan 8.230 nan 0.000 0.465 89 H N 4.833 124.011 119.070 0.180 0.000 2.871 89 H HA 0.032 4.588 4.556 0.000 0.000 0.355 89 H C -1.799 173.559 175.328 0.050 0.000 1.092 89 H CA -1.261 54.911 56.048 0.208 0.000 1.420 89 H CB 1.627 31.487 29.762 0.163 0.000 1.400 89 H HN 0.338 nan 8.280 nan 0.000 0.604 90 P HA -0.196 nan 4.420 nan 0.000 0.216 90 P C 1.839 179.214 177.300 0.125 0.000 1.153 90 P CA 0.937 64.035 63.100 -0.003 0.000 0.858 90 P CB 0.235 31.829 31.700 -0.178 0.000 0.789 91 V N -0.462 119.648 119.914 0.326 0.000 2.324 91 V HA -0.320 3.800 4.120 0.000 0.000 0.250 91 V C 2.445 178.580 176.094 0.069 0.000 1.060 91 V CA 2.012 64.385 62.300 0.121 0.000 1.042 91 V CB -1.061 30.697 31.823 -0.109 0.000 0.650 91 V HN 0.232 nan 8.190 nan 0.000 0.450 92 Q N -1.269 118.595 119.800 0.106 0.000 2.096 92 Q HA -0.223 4.118 4.340 0.000 0.000 0.197 92 Q C 2.303 178.330 176.000 0.045 0.000 0.964 92 Q CA 1.436 57.278 55.803 0.065 0.000 0.838 92 Q CB -0.175 28.614 28.738 0.086 0.000 0.906 92 Q HN 0.541 nan 8.270 nan 0.000 0.444 93 Q N 0.930 120.765 119.800 0.057 0.000 2.079 93 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 93 Q C 1.863 177.876 176.000 0.023 0.000 0.974 93 Q CA 1.748 57.568 55.803 0.029 0.000 0.840 93 Q CB -0.400 28.357 28.738 0.033 0.000 0.898 93 Q HN 0.355 nan 8.270 nan 0.000 0.430 94 A N 0.428 123.278 122.820 0.051 0.000 1.851 94 A HA -0.231 4.089 4.320 0.000 0.000 0.216 94 A C 2.074 179.702 177.584 0.074 0.000 1.195 94 A CA 2.101 54.191 52.037 0.090 0.000 0.622 94 A CB -0.739 18.302 19.000 0.068 0.000 0.831 94 A HN 0.468 nan 8.150 nan 0.000 0.444 95 M N -0.585 119.029 119.600 0.023 0.000 2.143 95 M HA -0.188 4.292 4.480 0.000 0.000 0.258 95 M C 2.191 178.470 176.300 -0.034 0.000 1.071 95 M CA 1.551 56.846 55.300 -0.008 0.000 1.088 95 M CB -1.227 31.362 32.600 -0.018 0.000 1.360 95 M HN 0.477 nan 8.290 nan 0.000 0.404 96 I N -0.081 120.462 120.570 -0.044 0.000 2.133 96 I HA -0.301 3.869 4.170 0.000 0.000 0.238 96 I C 2.006 177.988 176.117 -0.226 0.000 1.074 96 I CA 1.191 62.436 61.300 -0.093 0.000 1.342 96 I CB -0.664 37.300 38.000 -0.060 0.000 1.053 96 I HN 0.220 nan 8.210 nan 0.000 0.404 97 D N 0.163 120.447 120.400 -0.193 0.000 2.172 97 D HA -0.233 4.407 4.640 0.000 0.000 0.196 97 D C 1.589 177.531 176.300 -0.597 0.000 0.999 97 D CA 1.795 55.593 54.000 -0.338 0.000 0.856 97 D CB -0.372 40.285 40.800 -0.239 0.000 0.934 97 D HN 0.511 nan 8.370 nan 0.000 0.453 98 H N -0.912 117.984 119.070 -0.289 0.000 2.505 98 H HA 0.126 4.682 4.556 -0.000 0.000 0.286 98 H C -0.245 174.991 175.328 -0.153 0.000 1.072 98 H CA -0.154 55.767 56.048 -0.211 0.000 1.141 98 H CB -0.088 29.618 29.762 -0.095 0.000 1.550 98 H HN 0.149 nan 8.280 nan 0.000 0.547 99 H N -1.286 117.797 119.070 0.020 0.000 2.713 99 H HA -0.141 4.415 4.556 -0.000 0.000 0.311 99 H C 1.582 176.899 175.328 -0.019 0.000 1.175 99 H CA 0.711 56.755 56.048 -0.005 0.000 1.143 99 H CB -1.621 28.134 29.762 -0.013 0.000 1.434 99 H HN 0.704 nan 8.280 nan 0.000 0.418 100 G N 0.102 108.914 108.800 0.020 0.000 2.776 100 G HA2 0.117 4.077 3.960 0.000 0.000 0.209 100 G HA3 0.117 4.077 3.960 0.000 0.000 0.209 100 G C 0.713 175.560 174.900 -0.088 0.000 1.145 100 G CA 0.720 45.786 45.100 -0.056 0.000 0.791 100 G HN 0.644 nan 8.290 nan 0.000 0.530 101 S N -2.475 113.211 115.700 -0.024 0.000 2.618 101 S HA 0.660 5.130 4.470 0.000 0.000 0.277 101 S C -0.223 174.382 174.600 0.009 0.000 1.138 101 S CA -0.728 57.460 58.200 -0.020 0.000 0.844 101 S CB 2.423 65.622 63.200 -0.001 0.000 1.127 101 S HN 0.116 nan 8.310 nan 0.000 0.474 102 Q N -0.296 119.509 119.800 0.008 0.000 2.006 102 Q HA 0.137 4.478 4.340 0.000 0.000 0.158 102 Q C 2.058 178.074 176.000 0.026 0.000 0.530 102 Q CA 0.596 56.405 55.803 0.011 0.000 0.784 102 Q CB -0.196 28.536 28.738 -0.010 0.000 1.031 102 Q HN 0.972 nan 8.270 nan 0.000 0.368 103 C N 0.059 119.382 119.300 0.038 0.000 2.481 103 C HA 0.448 4.908 4.460 0.000 0.000 0.275 103 C C 1.728 176.780 174.990 0.103 0.000 1.419 103 C CA 0.614 59.671 59.018 0.064 0.000 1.773 103 C CB -0.838 26.941 27.740 0.065 0.000 1.862 103 C HN 0.882 nan 8.230 nan 0.000 0.530 104 G N 0.052 108.910 108.800 0.096 0.000 2.304 104 G HA2 -0.415 3.545 3.960 0.000 0.000 0.252 104 G HA3 -0.415 3.545 3.960 0.000 0.000 0.252 104 G C 0.589 175.564 174.900 0.126 0.000 1.014 104 G CA 0.610 45.766 45.100 0.094 0.000 0.619 104 G HN 0.605 nan 8.290 nan 0.000 0.525 105 F N 1.736 121.712 119.950 0.043 0.000 2.202 105 F HA -0.096 4.429 4.527 -0.004 0.000 0.301 105 F C 2.787 178.628 175.800 0.067 0.000 1.082 105 F CA 2.601 60.628 58.000 0.045 0.000 1.313 105 F CB -0.145 38.876 39.000 0.034 0.000 1.024 105 F HN 0.650 nan 8.300 nan 0.000 0.495 106 C N -1.385 118.060 119.300 0.242 0.000 2.697 106 C HA 0.196 4.656 4.460 0.000 0.000 0.267 106 C C 2.251 177.398 174.990 0.261 0.000 1.278 106 C CA 0.491 59.645 59.018 0.228 0.000 1.708 106 C CB -1.748 26.206 27.740 0.357 0.000 1.860 106 C HN 0.371 nan 8.230 nan 0.000 0.589 107 T N 2.546 117.201 114.554 0.167 0.000 2.821 107 T HA -0.025 4.325 4.350 0.000 0.000 0.267 107 T C -0.482 174.285 174.700 0.112 0.000 1.046 107 T CA 1.914 64.111 62.100 0.162 0.000 1.139 107 T CB -1.180 67.732 68.868 0.073 0.000 0.871 107 T HN 0.447 nan 8.240 nan 0.000 0.454 108 P HA -0.024 nan 4.420 nan 0.000 0.215 108 P C 1.853 179.155 177.300 0.003 0.000 1.153 108 P CA 1.123 64.217 63.100 -0.010 0.000 0.853 108 P CB -0.507 31.149 31.700 -0.073 0.000 0.788 109 G N -1.639 107.152 108.800 -0.016 0.000 2.408 109 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 109 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 109 G C 1.328 176.183 174.900 -0.075 0.000 1.150 109 G CA 0.270 45.327 45.100 -0.071 0.000 0.776 109 G HN 0.167 nan 8.290 nan 0.000 0.542 110 F N 0.795 120.748 119.950 0.004 0.000 2.102 110 F HA -0.012 4.515 4.527 -0.001 0.000 0.298 110 F C 2.693 178.482 175.800 -0.017 0.000 1.105 110 F CA 0.720 58.727 58.000 0.011 0.000 1.239 110 F CB -0.050 38.964 39.000 0.022 0.000 0.991 110 F HN 0.004 nan 8.300 nan 0.000 0.474 111 I N -0.360 120.311 120.570 0.169 0.000 2.163 111 I HA -0.269 3.902 4.170 0.000 0.000 0.243 111 I C 2.365 178.471 176.117 -0.019 0.000 1.085 111 I CA 1.307 62.633 61.300 0.044 0.000 1.347 111 I CB -1.169 36.842 38.000 0.019 0.000 1.044 111 I HN 0.003 nan 8.210 nan 0.000 0.408 112 V N 0.338 120.246 119.914 -0.010 0.000 2.295 112 V HA -0.252 3.869 4.120 0.000 0.000 0.246 112 V C 2.621 178.700 176.094 -0.025 0.000 1.049 112 V CA 1.972 64.253 62.300 -0.032 0.000 1.024 112 V CB -0.722 31.083 31.823 -0.030 0.000 0.648 112 V HN 0.353 nan 8.190 nan 0.000 0.447 113 S N -0.459 115.236 115.700 -0.007 0.000 2.383 113 S HA -0.201 4.269 4.470 0.000 0.000 0.229 113 S C 1.927 176.559 174.600 0.054 0.000 1.030 113 S CA 1.928 60.136 58.200 0.014 0.000 1.002 113 S CB -0.336 62.864 63.200 0.000 0.000 0.829 113 S HN 0.496 nan 8.310 nan 0.000 0.467 114 M N 0.558 120.195 119.600 0.060 0.000 2.200 114 M HA -0.008 4.472 4.480 0.000 0.000 0.265 114 M C 2.426 178.741 176.300 0.025 0.000 1.066 114 M CA 1.156 56.495 55.300 0.065 0.000 1.127 114 M CB -0.443 32.183 32.600 0.042 0.000 1.379 114 M HN 0.372 nan 8.290 nan 0.000 0.420 115 A N 0.679 123.438 122.820 -0.102 0.000 1.855 115 A HA -0.001 4.319 4.320 0.000 0.000 0.215 115 A C 2.396 179.978 177.584 -0.003 0.000 1.191 115 A CA 1.795 53.703 52.037 -0.216 0.000 0.613 115 A CB -1.039 17.735 19.000 -0.376 0.000 0.829 115 A HN 0.450 nan 8.150 nan 0.000 0.442 116 A N -0.175 122.642 122.820 -0.004 0.000 1.940 116 A HA 0.096 4.416 4.320 0.000 0.000 0.219 116 A C 2.454 180.069 177.584 0.052 0.000 1.176 116 A CA 2.283 54.331 52.037 0.018 0.000 0.631 116 A CB -0.929 18.072 19.000 0.001 0.000 0.814 116 A HN 1.050 nan 8.150 nan 0.000 0.446 117 A N -1.593 121.278 122.820 0.084 0.000 1.872 117 A HA -0.170 4.150 4.320 0.000 0.000 0.214 117 A C 2.135 179.798 177.584 0.131 0.000 1.187 117 A CA 1.565 53.668 52.037 0.109 0.000 0.614 117 A CB -0.936 18.167 19.000 0.172 0.000 0.826 117 A HN 0.710 nan 8.150 nan 0.000 0.442 118 H N -0.158 118.961 119.070 0.081 0.000 2.352 118 H HA -0.193 4.364 4.556 0.001 0.000 0.299 118 H C 1.796 177.155 175.328 0.052 0.000 1.097 118 H CA 2.192 58.298 56.048 0.097 0.000 1.311 118 H CB -0.230 29.634 29.762 0.170 0.000 1.377 118 H HN 0.545 nan 8.280 nan 0.000 0.504 119 D N -0.107 120.396 120.400 0.171 0.000 2.218 119 D HA -0.100 4.540 4.640 0.000 0.000 0.204 119 D C 1.691 177.994 176.300 0.006 0.000 0.976 119 D CA 0.867 54.912 54.000 0.075 0.000 0.853 119 D CB 0.049 40.876 40.800 0.045 0.000 0.939 119 D HN 0.206 nan 8.370 nan 0.000 0.481 120 R N -0.160 120.340 120.500 -0.000 0.000 2.546 120 R HA 0.052 4.392 4.340 0.000 0.000 0.320 120 R C -0.166 176.109 176.300 -0.042 0.000 1.021 120 R CA 0.050 56.137 56.100 -0.021 0.000 1.088 120 R CB 0.446 30.738 30.300 -0.014 0.000 1.278 120 R HN 0.084 nan 8.270 nan 0.000 0.557 121 D N 1.826 122.184 120.400 -0.069 0.000 2.792 121 D HA -0.185 4.455 4.640 0.000 0.000 0.231 121 D C -0.655 175.601 176.300 -0.073 0.000 1.160 121 D CA 0.929 54.870 54.000 -0.099 0.000 0.697 121 D CB -0.080 40.662 40.800 -0.096 0.000 1.070 121 D HN 0.169 nan 8.370 nan 0.000 0.426 122 R N 0.290 120.761 120.500 -0.047 0.000 2.410 122 R HA 0.285 4.625 4.340 0.000 0.000 0.288 122 R C 1.367 177.589 176.300 -0.131 0.000 1.051 122 R CA -0.185 55.871 56.100 -0.074 0.000 1.021 122 R CB 0.897 31.170 30.300 -0.044 0.000 1.032 122 R HN 0.181 nan 8.270 nan 0.000 0.481 123 K N 0.633 120.849 120.400 -0.307 0.000 2.477 123 K HA 0.033 4.353 4.320 0.000 0.000 0.208 123 K C -0.276 175.663 176.600 -1.102 0.000 1.117 123 K CA -0.061 55.774 56.287 -0.754 0.000 1.039 123 K CB 0.800 33.041 32.500 -0.432 0.000 0.937 123 K HN 0.537 nan 8.250 nan 0.000 0.570 124 D N 1.342 121.424 120.400 -0.530 0.000 2.551 124 D HA -0.031 4.609 4.640 0.000 0.000 0.223 124 D C 0.396 176.583 176.300 -0.188 0.000 1.144 124 D CA -0.196 53.608 54.000 -0.327 0.000 1.025 124 D CB -0.264 40.440 40.800 -0.160 0.000 1.085 124 D HN 0.200 nan 8.370 nan 0.000 0.506 125 Y N 0.639 120.946 120.300 0.012 0.000 2.163 125 Y HA -0.194 4.356 4.550 0.001 0.000 0.288 125 Y C 1.996 177.911 175.900 0.025 0.000 1.136 125 Y CA 0.636 58.753 58.100 0.028 0.000 1.147 125 Y CB -0.023 38.457 38.460 0.033 0.000 0.987 125 Y HN 0.177 nan 8.280 nan 0.000 0.509 126 D N 0.386 120.875 120.400 0.148 0.000 2.149 126 D HA -0.188 4.452 4.640 0.000 0.000 0.194 126 D C 1.423 177.750 176.300 0.045 0.000 1.001 126 D CA 1.867 55.907 54.000 0.067 0.000 0.849 126 D CB -0.362 40.454 40.800 0.026 0.000 0.939 126 D HN 0.417 nan 8.370 nan 0.000 0.449 127 D N -0.824 119.598 120.400 0.036 0.000 2.162 127 D HA -0.029 4.611 4.640 0.000 0.000 0.205 127 D C 1.967 178.292 176.300 0.041 0.000 0.964 127 D CA 0.078 54.093 54.000 0.026 0.000 0.847 127 D CB -0.165 40.638 40.800 0.005 0.000 0.988 127 D HN 0.053 nan 8.370 nan 0.000 0.480 128 L N 0.058 121.321 121.223 0.066 0.000 2.201 128 L HA 0.001 4.341 4.340 0.000 0.000 0.212 128 L C 1.750 178.670 176.870 0.084 0.000 1.105 128 L CA 1.339 56.227 54.840 0.081 0.000 0.775 128 L CB -0.436 41.703 42.059 0.133 0.000 0.913 128 L HN 0.121 nan 8.230 nan 0.000 0.440 129 L N -2.330 118.958 121.223 0.109 0.000 2.858 129 L HA 0.259 4.599 4.340 0.000 0.000 0.251 129 L C 2.213 179.111 176.870 0.045 0.000 1.149 129 L CA 0.290 55.196 54.840 0.109 0.000 0.955 129 L CB -0.339 41.885 42.059 0.275 0.000 1.289 129 L HN 0.056 nan 8.230 nan 0.000 0.542 130 A N 1.003 123.837 122.820 0.022 0.000 1.986 130 A HA -0.174 4.146 4.320 0.000 0.000 0.220 130 A C 2.167 179.743 177.584 -0.014 0.000 1.171 130 A CA 2.013 54.045 52.037 -0.008 0.000 0.640 130 A CB -0.837 18.168 19.000 0.009 0.000 0.811 130 A HN 0.439 nan 8.150 nan 0.000 0.451 131 G N -1.111 107.674 108.800 -0.026 0.000 2.920 131 G HA2 0.102 4.062 3.960 0.000 0.000 0.208 131 G HA3 0.102 4.062 3.960 0.000 0.000 0.208 131 G C 0.127 174.968 174.900 -0.097 0.000 1.159 131 G CA 0.042 45.118 45.100 -0.040 0.000 0.784 131 G HN 0.570 nan 8.290 nan 0.000 0.535 132 N N 0.597 119.196 118.700 -0.168 0.000 2.609 132 N HA 0.420 5.161 4.740 0.000 0.000 0.234 132 N C -0.617 174.834 175.510 -0.099 0.000 1.001 132 N CA -0.322 52.485 53.050 -0.406 0.000 0.926 132 N CB 1.737 39.531 38.487 -1.155 0.000 1.130 132 N HN 0.009 nan 8.380 nan 0.000 0.510 133 L N 1.448 122.697 121.223 0.043 0.000 2.360 133 L HA 0.336 4.677 4.340 0.000 0.000 0.276 133 L C -0.055 177.022 176.870 0.343 0.000 1.121 133 L CA -0.469 54.524 54.840 0.256 0.000 0.845 133 L CB 0.577 42.731 42.059 0.158 0.000 1.143 133 L HN 0.529 nan 8.230 nan 0.000 0.452 134 C N 4.353 123.904 119.300 0.419 0.000 2.396 134 C HA 0.459 4.919 4.460 0.000 0.000 0.321 134 C C 1.078 176.016 174.990 -0.086 0.000 1.233 134 C CA -0.734 58.367 59.018 0.139 0.000 1.440 134 C CB 1.384 29.138 27.740 0.023 0.000 2.110 134 C HN 0.970 nan 8.230 nan 0.000 0.473 135 R N 2.842 123.333 120.500 -0.015 0.000 2.280 135 R HA 0.239 4.579 4.340 0.000 0.000 0.195 135 R C 1.353 177.613 176.300 -0.068 0.000 0.935 135 R CA 1.419 57.505 56.100 -0.024 0.000 1.033 135 R CB -0.814 29.494 30.300 0.013 0.000 0.964 135 R HN 0.866 nan 8.270 nan 0.000 0.489 136 C N -1.474 117.771 119.300 -0.093 0.000 2.541 136 C HA 0.139 4.599 4.460 0.000 0.000 0.284 136 C C 2.340 177.257 174.990 -0.121 0.000 1.341 136 C CA 1.056 60.024 59.018 -0.082 0.000 1.732 136 C CB -0.073 27.637 27.740 -0.051 0.000 2.126 136 C HN 0.681 nan 8.230 nan 0.000 0.505 137 T N -2.623 111.808 114.554 -0.205 0.000 3.037 137 T HA 0.302 4.652 4.350 0.000 0.000 0.251 137 T C 1.536 176.133 174.700 -0.172 0.000 1.079 137 T CA 1.407 63.398 62.100 -0.182 0.000 1.067 137 T CB -0.056 68.692 68.868 -0.200 0.000 0.948 137 T HN 0.934 nan 8.240 nan 0.000 0.496 138 G N 0.732 109.378 108.800 -0.257 0.000 2.155 138 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 138 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 138 G C 0.590 175.530 174.900 0.068 0.000 0.983 138 G CA 0.475 45.527 45.100 -0.079 0.000 0.676 138 G HN 0.641 nan 8.290 nan 0.000 0.528 139 Y N -3.121 117.166 120.300 -0.022 0.000 4.138 139 Y HA -0.369 4.181 4.550 0.001 0.000 0.347 139 Y C 2.697 178.563 175.900 -0.057 0.000 1.116 139 Y CA 2.193 60.264 58.100 -0.048 0.000 2.132 139 Y CB -1.864 36.611 38.460 0.024 0.000 0.967 139 Y HN 1.208 nan 8.280 nan 0.000 0.470 140 A N 0.405 123.292 122.820 0.112 0.000 1.849 140 A HA -0.204 4.116 4.320 0.000 0.000 0.217 140 A C 0.216 177.804 177.584 0.008 0.000 1.202 140 A CA 2.376 54.448 52.037 0.057 0.000 0.629 140 A CB -1.854 17.177 19.000 0.052 0.000 0.834 140 A HN 0.432 nan 8.150 nan 0.000 0.447 141 P HA -0.201 nan 4.420 nan 0.000 0.217 141 P C 1.465 178.726 177.300 -0.066 0.000 1.151 141 P CA 1.504 64.606 63.100 0.004 0.000 0.849 141 P CB -0.267 31.446 31.700 0.021 0.000 0.787 142 I N -0.912 119.588 120.570 -0.116 0.000 2.315 142 I HA -0.181 3.989 4.170 0.000 0.000 0.248 142 I C 2.720 178.729 176.117 -0.179 0.000 1.117 142 I CA 0.900 62.086 61.300 -0.191 0.000 1.404 142 I CB -0.529 37.271 38.000 -0.333 0.000 1.071 142 I HN -0.095 nan 8.210 nan 0.000 0.419 143 L N 0.698 121.849 121.223 -0.120 0.000 2.056 143 L HA -0.206 4.134 4.340 0.000 0.000 0.207 143 L C 2.818 179.560 176.870 -0.212 0.000 1.078 143 L CA 1.566 56.318 54.840 -0.148 0.000 0.749 143 L CB -0.314 41.727 42.059 -0.030 0.000 0.901 143 L HN 0.226 nan 8.230 nan 0.000 0.433 144 R N -0.255 120.121 120.500 -0.207 0.000 2.080 144 R HA -0.203 4.137 4.340 0.000 0.000 0.236 144 R C 2.342 178.342 176.300 -0.499 0.000 1.137 144 R CA 1.579 57.463 56.100 -0.361 0.000 0.943 144 R CB -0.674 29.368 30.300 -0.429 0.000 0.846 144 R HN 0.455 nan 8.270 nan 0.000 0.431 145 A N 1.401 123.975 122.820 -0.409 0.000 1.896 145 A HA -0.281 4.039 4.320 0.000 0.000 0.220 145 A C 2.415 179.869 177.584 -0.217 0.000 1.206 145 A CA 2.261 54.147 52.037 -0.252 0.000 0.647 145 A CB -0.987 17.934 19.000 -0.132 0.000 0.828 145 A HN 0.481 nan 8.150 nan 0.000 0.455 146 A N -0.548 122.085 122.820 -0.312 0.000 1.858 146 A HA -0.187 4.133 4.320 0.000 0.000 0.216 146 A C 1.917 179.342 177.584 -0.266 0.000 1.190 146 A CA 1.802 53.581 52.037 -0.430 0.000 0.617 146 A CB -0.696 17.663 19.000 -1.069 0.000 0.827 146 A HN 0.657 nan 8.150 nan 0.000 0.443 147 E N -0.161 119.897 120.200 -0.238 0.000 2.038 147 E HA -0.159 4.191 4.350 0.000 0.000 0.195 147 E C 2.341 178.932 176.600 -0.014 0.000 1.000 147 E CA 1.143 57.528 56.400 -0.026 0.000 0.803 147 E CB -0.422 29.267 29.700 -0.018 0.000 0.750 147 E HN 0.596 nan 8.360 nan 0.000 0.448 148 A N 1.418 124.184 122.820 -0.090 0.000 1.915 148 A HA -0.281 4.039 4.320 0.000 0.000 0.220 148 A C 2.361 179.975 177.584 0.049 0.000 1.198 148 A CA 2.344 54.369 52.037 -0.020 0.000 0.647 148 A CB -0.833 18.141 19.000 -0.044 0.000 0.825 148 A HN 0.336 nan 8.150 nan 0.000 0.456 149 A N -1.212 121.643 122.820 0.058 0.000 2.123 149 A HA 0.459 4.780 4.320 0.000 0.000 0.214 149 A C 2.281 180.016 177.584 0.253 0.000 1.152 149 A CA 1.293 53.407 52.037 0.128 0.000 0.728 149 A CB -0.642 18.423 19.000 0.109 0.000 0.814 149 A HN 1.079 nan 8.150 nan 0.000 0.464 150 A N -0.240 122.702 122.820 0.203 0.000 2.067 150 A HA 0.168 4.488 4.320 0.000 0.000 0.219 150 A C 2.206 179.848 177.584 0.096 0.000 1.158 150 A CA 1.548 53.687 52.037 0.169 0.000 0.661 150 A CB -0.993 18.107 19.000 0.166 0.000 0.801 150 A HN 0.632 nan 8.150 nan 0.000 0.452 151 G N -0.318 108.543 108.800 0.101 0.000 2.422 151 G HA2 -0.039 3.922 3.960 0.000 0.000 0.218 151 G HA3 -0.039 3.922 3.960 0.000 0.000 0.218 151 G C 0.579 175.528 174.900 0.082 0.000 1.140 151 G CA 0.246 45.388 45.100 0.069 0.000 0.775 151 G HN 0.475 nan 8.290 nan 0.000 0.545 152 E N 1.296 121.586 120.200 0.150 0.000 2.383 152 E HA 0.221 4.571 4.350 0.000 0.000 0.264 152 E C -2.141 174.565 176.600 0.176 0.000 1.050 152 E CA -2.105 54.384 56.400 0.148 0.000 0.896 152 E CB 0.770 30.544 29.700 0.124 0.000 0.982 152 E HN 0.154 nan 8.360 nan 0.000 0.424 153 P HA 0.226 nan 4.420 nan 0.000 0.274 153 P C -2.519 174.862 177.300 0.135 0.000 1.231 153 P CA -1.439 61.702 63.100 0.068 0.000 0.790 153 P CB -0.324 31.391 31.700 0.025 0.000 0.951 154 P HA 0.088 nan 4.420 nan 0.000 0.269 154 P C -0.331 176.867 177.300 -0.169 0.000 1.209 154 P CA 0.016 63.170 63.100 0.091 0.000 0.776 154 P CB 0.116 31.819 31.700 0.006 0.000 0.876 155 A N 2.273 124.832 122.820 -0.436 0.000 2.491 155 A HA 0.098 4.418 4.320 0.000 0.000 0.261 155 A C 1.014 178.214 177.584 -0.641 0.000 1.101 155 A CA -0.089 51.367 52.037 -0.969 0.000 0.772 155 A CB -0.434 17.498 19.000 -1.779 0.000 1.043 155 A HN 0.652 nan 8.150 nan 0.000 0.501 156 D N 2.083 122.270 120.400 -0.355 0.000 2.149 156 D HA -0.232 4.408 4.640 0.000 0.000 0.201 156 D C 1.396 177.670 176.300 -0.044 0.000 0.972 156 D CA 1.523 55.456 54.000 -0.111 0.000 0.835 156 D CB -0.621 40.196 40.800 0.029 0.000 0.966 156 D HN 0.833 nan 8.370 nan 0.000 0.476 157 W N 1.301 122.618 121.300 0.027 0.000 2.342 157 W HA -0.023 4.637 4.660 0.001 0.000 0.297 157 W C 1.631 178.176 176.519 0.044 0.000 1.213 157 W CA 0.400 57.764 57.345 0.032 0.000 1.251 157 W CB -0.779 28.698 29.460 0.028 0.000 1.136 157 W HN -0.044 nan 8.180 nan 0.000 0.526 158 L N 0.704 121.637 121.223 -0.483 0.000 2.005 158 L HA -0.208 4.132 4.340 0.000 0.000 0.207 158 L C 3.031 179.842 176.870 -0.099 0.000 1.072 158 L CA 1.906 56.596 54.840 -0.250 0.000 0.744 158 L CB -1.109 40.739 42.059 -0.353 0.000 0.895 158 L HN 0.075 nan 8.230 nan 0.000 0.433 159 Q N -0.429 119.298 119.800 -0.122 0.000 2.197 159 Q HA -0.243 4.098 4.340 0.000 0.000 0.207 159 Q C 2.324 178.325 176.000 0.002 0.000 0.984 159 Q CA 1.620 57.394 55.803 -0.049 0.000 0.869 159 Q CB -0.249 28.457 28.738 -0.053 0.000 0.906 159 Q HN 0.565 nan 8.270 nan 0.000 0.426 160 A N 1.339 124.176 122.820 0.028 0.000 1.917 160 A HA -0.274 4.046 4.320 0.000 0.000 0.219 160 A C 1.484 179.112 177.584 0.075 0.000 1.182 160 A CA 1.962 54.037 52.037 0.064 0.000 0.633 160 A CB -0.650 18.411 19.000 0.101 0.000 0.819 160 A HN 0.326 nan 8.150 nan 0.000 0.448 161 D N 0.097 120.540 120.400 0.072 0.000 2.280 161 D HA -0.122 4.519 4.640 0.000 0.000 0.206 161 D C 2.018 178.381 176.300 0.106 0.000 0.988 161 D CA 1.248 55.297 54.000 0.082 0.000 0.886 161 D CB -0.408 40.418 40.800 0.043 0.000 0.914 161 D HN 0.512 nan 8.370 nan 0.000 0.473 162 A N 1.031 123.896 122.820 0.076 0.000 1.948 162 A HA -0.144 4.176 4.320 0.000 0.000 0.220 162 A C 2.360 180.002 177.584 0.097 0.000 1.177 162 A CA 2.135 54.216 52.037 0.074 0.000 0.636 162 A CB -0.762 18.263 19.000 0.042 0.000 0.815 162 A HN 0.258 nan 8.150 nan 0.000 0.449 163 A N -1.121 121.756 122.820 0.096 0.000 2.042 163 A HA -0.046 4.274 4.320 0.000 0.000 0.222 163 A C 1.003 178.648 177.584 0.102 0.000 1.167 163 A CA 0.868 52.955 52.037 0.084 0.000 0.649 163 A CB -0.741 18.305 19.000 0.078 0.000 0.809 163 A HN 0.593 nan 8.150 nan 0.000 0.457 164 F N 0.933 120.891 119.950 0.013 0.000 2.595 164 F HA 0.218 4.746 4.527 0.001 0.000 0.359 164 F C 1.684 177.487 175.800 0.005 0.000 1.147 164 F CA 1.404 59.411 58.000 0.011 0.000 1.341 164 F CB 0.134 39.147 39.000 0.022 0.000 1.104 164 F HN 0.443 nan 8.300 nan 0.000 0.603 165 T N 3.345 117.393 114.554 -0.843 0.000 12.649 165 T HA -0.402 3.948 4.350 0.000 0.000 0.419 165 T C 0.846 175.418 174.700 -0.214 0.000 1.441 165 T CA 1.689 63.490 62.100 -0.499 0.000 2.377 165 T CB -1.588 67.102 68.868 -0.297 0.000 2.839 165 T HN 0.759 nan 8.240 nan 0.000 0.764 180 A N 0.174 123.072 122.820 0.130 0.000 2.528 180 A HA 0.462 4.782 4.320 0.000 0.000 0.306 180 A C -1.460 176.200 177.584 0.127 0.000 1.042 180 A CA -0.574 51.555 52.037 0.154 0.000 0.950 180 A CB -0.124 19.009 19.000 0.222 0.000 1.374 180 A HN 0.181 nan 8.150 nan 0.000 0.387 181 F N 2.877 122.719 119.950 -0.180 0.000 2.578 181 F HA 0.491 5.018 4.527 0.000 0.000 0.381 181 F C -0.434 175.189 175.800 -0.296 0.000 1.069 181 F CA -0.296 57.458 58.000 -0.409 0.000 1.231 181 F CB 0.504 38.813 39.000 -1.153 0.000 1.086 181 F HN 0.351 nan 8.300 nan 0.000 0.564 182 L N 9.209 130.096 121.223 -0.560 0.000 2.502 182 L HA 0.379 4.719 4.340 0.000 0.000 0.247 182 L C -2.150 174.275 176.870 -0.741 0.000 1.180 182 L CA -1.588 52.916 54.840 -0.560 0.000 0.956 182 L CB 0.595 42.506 42.059 -0.246 0.000 1.282 182 L HN 0.456 nan 8.230 nan 0.000 0.470 183 P HA 0.182 nan 4.420 nan 0.000 0.274 183 P C -0.191 176.928 177.300 -0.301 0.000 1.231 183 P CA -0.166 62.506 63.100 -0.713 0.000 0.790 183 P CB 1.502 32.757 31.700 -0.741 0.000 0.951 184 E N -0.546 119.572 120.200 -0.137 0.000 2.465 184 E HA 0.066 4.417 4.350 0.000 0.000 0.209 184 E C 0.295 176.873 176.600 -0.037 0.000 0.951 184 E CA 0.223 56.581 56.400 -0.071 0.000 0.997 184 E CB 0.506 30.178 29.700 -0.046 0.000 1.025 184 E HN 0.588 nan 8.360 nan 0.000 0.500 185 T N -2.703 111.840 114.554 -0.017 0.000 2.893 185 T HA 0.318 4.669 4.350 0.000 0.000 0.291 185 T C 0.898 175.614 174.700 0.027 0.000 1.028 185 T CA -0.712 61.397 62.100 0.014 0.000 0.995 185 T CB 1.900 70.793 68.868 0.040 0.000 1.051 185 T HN -0.219 nan 8.240 nan 0.000 0.470 186 S N 1.869 117.598 115.700 0.047 0.000 2.374 186 S HA -0.152 4.318 4.470 0.000 0.000 0.227 186 S C 1.408 176.096 174.600 0.146 0.000 1.037 186 S CA 1.781 60.037 58.200 0.093 0.000 1.024 186 S CB -0.563 62.727 63.200 0.150 0.000 0.861 186 S HN 0.858 nan 8.310 nan 0.000 0.456 187 D N 1.912 122.393 120.400 0.136 0.000 2.088 187 D HA -0.055 4.585 4.640 0.000 0.000 0.191 187 D C 2.255 178.659 176.300 0.173 0.000 0.992 187 D CA 1.442 55.534 54.000 0.152 0.000 0.831 187 D CB -0.708 40.160 40.800 0.113 0.000 0.973 187 D HN 0.354 nan 8.370 nan 0.000 0.447 188 A N 0.394 123.311 122.820 0.161 0.000 1.940 188 A HA -0.231 4.089 4.320 0.000 0.000 0.221 188 A C 2.141 179.935 177.584 0.350 0.000 1.190 188 A CA 1.769 53.946 52.037 0.234 0.000 0.647 188 A CB -0.925 18.212 19.000 0.228 0.000 0.821 188 A HN 0.293 nan 8.150 nan 0.000 0.457 189 L N -0.583 120.789 121.223 0.249 0.000 2.005 189 L HA 0.013 4.353 4.340 0.000 0.000 0.207 189 L C 2.729 179.768 176.870 0.282 0.000 1.072 189 L CA 2.307 57.289 54.840 0.237 0.000 0.744 189 L CB -1.000 40.966 42.059 -0.155 0.000 0.895 189 L HN 0.361 nan 8.230 nan 0.000 0.433 190 A N -0.133 122.834 122.820 0.245 0.000 1.884 190 A HA -0.325 3.995 4.320 0.000 0.000 0.219 190 A C 1.920 179.716 177.584 0.352 0.000 1.197 190 A CA 2.372 54.671 52.037 0.436 0.000 0.637 190 A CB -1.331 17.945 19.000 0.459 0.000 0.827 190 A HN 0.607 nan 8.150 nan 0.000 0.450 191 D N -1.801 118.762 120.400 0.271 0.000 2.133 191 D HA -0.209 4.431 4.640 0.000 0.000 0.195 191 D C 1.524 177.948 176.300 0.207 0.000 0.997 191 D CA 1.497 55.613 54.000 0.193 0.000 0.840 191 D CB -0.407 40.485 40.800 0.154 0.000 0.947 191 D HN 0.789 nan 8.370 nan 0.000 0.452 192 W N -0.102 121.254 121.300 0.094 0.000 2.408 192 W HA -0.181 4.479 4.660 0.000 0.000 0.311 192 W C 2.141 178.846 176.519 0.310 0.000 1.190 192 W CA 0.732 58.139 57.345 0.103 0.000 1.321 192 W CB -0.452 28.924 29.460 -0.141 0.000 1.143 192 W HN -0.070 nan 8.180 nan 0.000 0.501 193 Y N 0.626 121.217 120.300 0.486 0.000 2.274 193 Y HA -0.211 4.339 4.550 0.001 0.000 0.290 193 Y C 2.189 178.142 175.900 0.089 0.000 1.145 193 Y CA 1.503 59.784 58.100 0.302 0.000 1.203 193 Y CB -1.087 37.587 38.460 0.356 0.000 0.984 193 Y HN -0.020 nan 8.280 nan 0.000 0.533 194 L N -0.071 121.213 121.223 0.103 0.000 2.079 194 L HA -0.198 4.142 4.340 0.000 0.000 0.210 194 L C 2.470 179.225 176.870 -0.191 0.000 1.081 194 L CA 2.187 56.994 54.840 -0.056 0.000 0.752 194 L CB -1.078 40.994 42.059 0.022 0.000 0.896 194 L HN 0.244 nan 8.230 nan 0.000 0.433 195 A N -2.350 120.280 122.820 -0.317 0.000 1.935 195 A HA -0.021 4.300 4.320 0.000 0.000 0.214 195 A C 0.675 177.805 177.584 -0.756 0.000 1.178 195 A CA 0.534 52.218 52.037 -0.589 0.000 0.640 195 A CB -0.355 18.156 19.000 -0.815 0.000 0.825 195 A HN 0.553 nan 8.150 nan 0.000 0.447 196 H N -0.297 118.526 119.070 -0.411 0.000 2.539 196 H HA 0.233 4.790 4.556 0.001 0.000 0.247 196 H C -2.252 172.977 175.328 -0.165 0.000 1.363 196 H CA -1.710 54.101 56.048 -0.396 0.000 1.371 196 H CB 0.639 29.921 29.762 -0.801 0.000 1.438 196 H HN 0.358 nan 8.280 nan 0.000 0.523 197 P HA -0.101 nan 4.420 nan 0.000 0.236 197 P C 1.108 178.464 177.300 0.094 0.000 1.177 197 P CA 0.813 63.797 63.100 -0.193 0.000 0.773 197 P CB 0.491 32.064 31.700 -0.213 0.000 0.878 198 E N -0.094 120.173 120.200 0.110 0.000 2.463 198 E HA 0.196 4.546 4.350 0.000 0.000 0.193 198 E C 0.394 177.103 176.600 0.181 0.000 1.041 198 E CA -0.333 56.144 56.400 0.128 0.000 0.879 198 E CB -0.282 29.454 29.700 0.062 0.000 0.997 198 E HN 0.015 nan 8.360 nan 0.000 0.478 199 A N 0.701 123.682 122.820 0.269 0.000 2.271 199 A HA 0.486 4.806 4.320 0.000 0.000 0.288 199 A C -0.024 177.700 177.584 0.233 0.000 1.094 199 A CA -0.333 51.857 52.037 0.255 0.000 0.828 199 A CB 0.631 19.829 19.000 0.329 0.000 1.091 199 A HN 0.105 nan 8.150 nan 0.000 0.493 200 T N 1.952 116.609 114.554 0.172 0.000 2.744 200 T HA 0.480 4.830 4.350 0.000 0.000 0.291 200 T C -0.276 174.409 174.700 -0.024 0.000 0.957 200 T CA 0.016 62.181 62.100 0.109 0.000 1.002 200 T CB -0.011 68.932 68.868 0.125 0.000 0.919 200 T HN 0.389 nan 8.240 nan 0.000 0.468 201 L N 4.853 126.027 121.223 -0.081 0.000 2.255 201 L HA 0.494 4.834 4.340 0.000 0.000 0.289 201 L C -0.445 176.287 176.870 -0.229 0.000 1.046 201 L CA -0.848 53.872 54.840 -0.201 0.000 0.816 201 L CB 0.391 42.305 42.059 -0.241 0.000 1.197 201 L HN 0.480 nan 8.230 nan 0.000 0.427 202 I N 2.589 122.937 120.570 -0.372 0.000 2.315 202 I HA 0.335 4.505 4.170 0.000 0.000 0.291 202 I C 0.842 176.825 176.117 -0.224 0.000 1.006 202 I CA 0.366 61.442 61.300 -0.372 0.000 1.265 202 I CB 1.618 39.230 38.000 -0.647 0.000 1.387 202 I HN 0.744 nan 8.210 nan 0.000 0.475 203 A N 5.036 127.769 122.820 -0.146 0.000 3.272 203 A HA 0.453 4.773 4.320 0.000 0.000 0.201 203 A C 1.908 179.450 177.584 -0.070 0.000 2.039 203 A CA 0.730 52.710 52.037 -0.095 0.000 0.955 203 A CB -1.274 17.683 19.000 -0.073 0.000 1.292 203 A HN 0.691 nan 8.150 nan 0.000 0.453 204 G N -1.872 106.885 108.800 -0.072 0.000 2.712 204 G HA2 0.353 4.314 3.960 0.000 0.000 0.212 204 G HA3 0.353 4.314 3.960 0.000 0.000 0.212 204 G C 1.224 176.085 174.900 -0.066 0.000 1.142 204 G CA 0.900 45.961 45.100 -0.065 0.000 0.789 204 G HN 1.986 nan 8.290 nan 0.000 0.535 205 G N -0.198 108.542 108.800 -0.100 0.000 2.184 205 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 205 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 205 G C 1.420 176.226 174.900 -0.156 0.000 0.975 205 G CA 1.630 46.644 45.100 -0.145 0.000 0.642 205 G HN 1.178 nan 8.290 nan 0.000 0.536 206 T N -3.059 111.433 114.554 -0.103 0.000 2.951 206 T HA 0.051 4.401 4.350 0.000 0.000 0.268 206 T C 1.570 176.216 174.700 -0.090 0.000 1.073 206 T CA 1.776 63.837 62.100 -0.066 0.000 1.134 206 T CB 0.043 68.911 68.868 0.001 0.000 0.884 206 T HN 0.264 nan 8.240 nan 0.000 0.479 207 D N 0.704 121.020 120.400 -0.140 0.000 2.262 207 D HA 0.112 4.752 4.640 0.000 0.000 0.212 207 D C 2.277 178.232 176.300 -0.574 0.000 0.964 207 D CA 0.534 54.431 54.000 -0.171 0.000 0.875 207 D CB 0.238 41.016 40.800 -0.036 0.000 0.996 207 D HN 0.297 nan 8.370 nan 0.000 0.497 208 V N 1.788 121.216 119.914 -0.811 0.000 2.453 208 V HA -0.171 3.949 4.120 0.000 0.000 0.247 208 V C 2.553 178.087 176.094 -0.934 0.000 1.048 208 V CA 1.860 63.260 62.300 -1.499 0.000 1.049 208 V CB -0.471 30.776 31.823 -0.961 0.000 0.672 208 V HN 0.207 nan 8.190 nan 0.000 0.457 209 S N 0.271 115.701 115.700 -0.450 0.000 2.489 209 S HA 0.027 4.497 4.470 0.000 0.000 0.228 209 S C 1.791 176.327 174.600 -0.106 0.000 0.995 209 S CA 0.794 58.872 58.200 -0.203 0.000 0.934 209 S CB -0.500 62.634 63.200 -0.110 0.000 0.771 209 S HN 0.553 nan 8.310 nan 0.000 0.522 210 L N -0.733 120.415 121.223 -0.124 0.000 2.376 210 L HA 0.062 4.402 4.340 0.000 0.000 0.219 210 L C 2.126 179.111 176.870 0.192 0.000 1.133 210 L CA 0.522 55.381 54.840 0.032 0.000 0.816 210 L CB -0.774 41.321 42.059 0.061 0.000 0.933 210 L HN 0.397 nan 8.230 nan 0.000 0.449 211 W N -0.151 121.163 121.300 0.024 0.000 2.519 211 W HA -0.011 4.649 4.660 -0.000 0.000 0.266 211 W C 2.395 178.929 176.519 0.025 0.000 1.253 211 W CA 0.699 58.058 57.345 0.023 0.000 1.274 211 W CB -1.140 28.332 29.460 0.020 0.000 1.114 211 W HN 0.099 nan 8.180 nan 0.000 0.596 212 V N 0.460 120.496 119.914 0.204 0.000 2.436 212 V HA -0.130 3.990 4.120 0.000 0.000 0.240 212 V C 2.377 178.530 176.094 0.098 0.000 1.040 212 V CA 2.787 65.166 62.300 0.132 0.000 1.052 212 V CB -0.565 31.313 31.823 0.092 0.000 0.707 212 V HN 0.129 nan 8.190 nan 0.000 0.469 213 T N -1.034 113.566 114.554 0.077 0.000 2.643 213 T HA -0.161 4.189 4.350 0.000 0.000 0.264 213 T C 2.018 176.761 174.700 0.072 0.000 1.045 213 T CA 1.719 63.858 62.100 0.065 0.000 1.155 213 T CB -0.420 68.477 68.868 0.048 0.000 0.863 213 T HN 0.458 nan 8.240 nan 0.000 0.420 214 K N 1.395 121.847 120.400 0.087 0.000 2.078 214 K HA 0.405 4.725 4.320 0.000 0.000 0.203 214 K C 2.729 179.383 176.600 0.091 0.000 1.043 214 K CA 1.117 57.454 56.287 0.084 0.000 0.960 214 K CB -0.858 31.693 32.500 0.086 0.000 0.761 214 K HN 0.474 nan 8.250 nan 0.000 0.448 215 A N 1.282 124.177 122.820 0.125 0.000 2.119 215 A HA 0.072 4.392 4.320 0.000 0.000 0.216 215 A C 0.820 178.457 177.584 0.088 0.000 1.152 215 A CA 0.266 52.367 52.037 0.107 0.000 0.708 215 A CB -0.524 18.553 19.000 0.129 0.000 0.805 215 A HN 0.402 nan 8.150 nan 0.000 0.460 216 L N -0.925 120.356 121.223 0.098 0.000 3.601 216 L HA -0.217 4.123 4.340 0.000 0.000 0.469 216 L C 0.047 176.967 176.870 0.082 0.000 1.294 216 L CA 0.075 54.963 54.840 0.081 0.000 0.829 216 L CB -1.669 40.426 42.059 0.060 0.000 1.628 216 L HN 0.463 nan 8.230 nan 0.000 0.868 217 R N 0.270 120.837 120.500 0.112 0.000 2.668 217 R HA 0.494 4.834 4.340 0.000 0.000 0.279 217 R C -0.169 176.199 176.300 0.115 0.000 0.976 217 R CA -0.954 55.211 56.100 0.108 0.000 0.978 217 R CB 1.836 32.213 30.300 0.129 0.000 1.133 217 R HN 0.042 nan 8.270 nan 0.000 0.484 218 D N 2.081 122.538 120.400 0.095 0.000 2.193 218 D HA 0.233 4.873 4.640 0.000 0.000 0.244 218 D C -0.853 175.510 176.300 0.105 0.000 1.064 218 D CA -0.442 53.614 54.000 0.093 0.000 0.845 218 D CB 0.981 41.824 40.800 0.073 0.000 1.148 218 D HN 0.260 nan 8.370 nan 0.000 0.464 219 L N 6.144 127.435 121.223 0.113 0.000 2.264 219 L HA 0.336 4.676 4.340 0.000 0.000 0.287 219 L C -1.407 175.520 176.870 0.096 0.000 1.039 219 L CA -1.495 53.417 54.840 0.121 0.000 0.829 219 L CB 1.455 43.589 42.059 0.125 0.000 1.211 219 L HN 0.375 nan 8.230 nan 0.000 0.427 220 P HA -0.045 nan 4.420 nan 0.000 0.214 220 P C 0.115 177.472 177.300 0.095 0.000 1.162 220 P CA 0.699 63.850 63.100 0.084 0.000 0.871 220 P CB 0.415 32.159 31.700 0.073 0.000 0.783 221 E N 0.132 120.397 120.200 0.109 0.000 2.092 221 E HA 0.418 4.768 4.350 0.000 0.000 0.271 221 E C -1.445 175.262 176.600 0.178 0.000 0.919 221 E CA -0.518 55.969 56.400 0.144 0.000 0.760 221 E CB 0.844 30.618 29.700 0.123 0.000 1.106 221 E HN -0.227 nan 8.360 nan 0.000 0.408 222 V N 2.653 122.668 119.914 0.168 0.000 2.656 222 V HA 0.763 4.883 4.120 0.000 0.000 0.307 222 V C -0.691 175.375 176.094 -0.047 0.000 1.051 222 V CA -0.669 61.640 62.300 0.015 0.000 0.893 222 V CB 1.772 33.545 31.823 -0.083 0.000 0.999 222 V HN 0.738 nan 8.190 nan 0.000 0.426 223 A N 4.248 126.925 122.820 -0.239 0.000 2.398 223 A HA 0.882 5.202 4.320 0.000 0.000 0.301 223 A C -1.314 175.977 177.584 -0.488 0.000 1.041 223 A CA -0.380 51.410 52.037 -0.410 0.000 0.711 223 A CB 1.022 19.641 19.000 -0.635 0.000 1.240 223 A HN 0.588 nan 8.150 nan 0.000 0.420 224 F N 1.557 121.304 119.950 -0.338 0.000 2.399 224 F HA 0.458 4.985 4.527 0.000 0.000 0.334 224 F C 1.089 176.697 175.800 -0.321 0.000 1.097 224 F CA -0.179 57.660 58.000 -0.267 0.000 1.076 224 F CB 1.712 40.599 39.000 -0.189 0.000 1.162 224 F HN 0.480 nan 8.300 nan 0.000 0.495 225 L N 1.256 122.428 121.223 -0.085 0.000 2.731 225 L HA 0.061 4.401 4.340 0.000 0.000 0.240 225 L C 1.780 178.571 176.870 -0.132 0.000 1.120 225 L CA 0.265 55.011 54.840 -0.157 0.000 0.913 225 L CB 0.007 41.962 42.059 -0.174 0.000 1.213 225 L HN 0.678 nan 8.230 nan 0.000 0.515 226 S N -2.040 113.577 115.700 -0.138 0.000 2.561 226 S HA -0.035 4.435 4.470 0.000 0.000 0.225 226 S C 1.110 175.507 174.600 -0.339 0.000 0.977 226 S CA 0.335 58.393 58.200 -0.237 0.000 0.926 226 S CB -0.367 62.664 63.200 -0.282 0.000 0.769 226 S HN 0.394 nan 8.310 nan 0.000 0.533 227 H N 0.324 119.321 119.070 -0.121 0.000 2.539 227 H HA 0.425 4.981 4.556 -0.000 0.000 0.293 227 H C -0.684 174.565 175.328 -0.131 0.000 1.156 227 H CA -0.507 55.464 56.048 -0.128 0.000 1.012 227 H CB -0.002 29.669 29.762 -0.153 0.000 1.600 227 H HN 0.377 nan 8.280 nan 0.000 0.538 228 C N 1.724 120.998 119.300 -0.043 0.000 3.328 228 C HA 0.201 4.661 4.460 0.000 0.000 0.230 228 C C 1.602 176.564 174.990 -0.045 0.000 1.232 228 C CA -0.716 58.266 59.018 -0.060 0.000 1.431 228 C CB -0.765 26.912 27.740 -0.106 0.000 1.818 228 C HN 0.550 nan 8.230 nan 0.000 0.484 229 K N 1.192 121.574 120.400 -0.030 0.000 2.074 229 K HA -0.177 4.143 4.320 0.000 0.000 0.209 229 K C 1.718 178.302 176.600 -0.027 0.000 1.048 229 K CA 2.361 58.630 56.287 -0.030 0.000 0.926 229 K CB 0.086 32.573 32.500 -0.021 0.000 0.713 229 K HN 0.849 nan 8.250 nan 0.000 0.444 230 D N 0.978 121.370 120.400 -0.015 0.000 2.218 230 D HA -0.201 4.439 4.640 0.000 0.000 0.204 230 D C 1.739 178.040 176.300 0.001 0.000 0.976 230 D CA 0.862 54.859 54.000 -0.004 0.000 0.853 230 D CB -0.366 40.440 40.800 0.011 0.000 0.939 230 D HN 0.209 nan 8.370 nan 0.000 0.481 231 L N -0.440 120.784 121.223 0.000 0.000 2.492 231 L HA 0.193 4.533 4.340 0.000 0.000 0.223 231 L C 1.104 177.968 176.870 -0.011 0.000 1.132 231 L CA 0.475 55.323 54.840 0.014 0.000 0.850 231 L CB 0.022 42.089 42.059 0.013 0.000 0.966 231 L HN 0.068 nan 8.230 nan 0.000 0.454 232 A N -0.293 122.506 122.820 -0.034 0.000 3.113 232 A HA 0.386 4.706 4.320 0.000 0.000 0.307 232 A C -0.486 177.057 177.584 -0.070 0.000 1.025 232 A CA -0.479 51.526 52.037 -0.054 0.000 1.012 232 A CB 0.016 18.977 19.000 -0.065 0.000 1.085 232 A HN 0.205 nan 8.150 nan 0.000 0.519 233 Q N 0.204 119.962 119.800 -0.070 0.000 2.365 233 Q HA 0.497 4.838 4.340 0.000 0.000 0.269 233 Q C -1.032 174.887 176.000 -0.136 0.000 1.061 233 Q CA -0.314 55.433 55.803 -0.093 0.000 0.816 233 Q CB 2.549 31.248 28.738 -0.064 0.000 1.325 233 Q HN 0.554 nan 8.270 nan 0.000 0.446 234 I N 2.903 123.343 120.570 -0.217 0.000 2.307 234 I HA 0.334 4.504 4.170 0.000 0.000 0.289 234 I C 0.079 176.045 176.117 -0.251 0.000 1.021 234 I CA -0.226 60.864 61.300 -0.350 0.000 1.224 234 I CB 0.694 38.247 38.000 -0.745 0.000 1.376 234 I HN 0.241 nan 8.210 nan 0.000 0.470 235 R N 4.275 124.700 120.500 -0.126 0.000 2.732 235 R HA 0.440 4.780 4.340 0.000 0.000 0.278 235 R C -0.581 175.770 176.300 0.085 0.000 0.976 235 R CA -0.832 55.252 56.100 -0.026 0.000 0.963 235 R CB 2.056 32.349 30.300 -0.011 0.000 1.150 235 R HN 0.483 nan 8.270 nan 0.000 0.478 236 E N 0.684 120.961 120.200 0.129 0.000 2.259 236 E HA 0.143 4.493 4.350 0.000 0.000 0.281 236 E C -0.915 175.718 176.600 0.055 0.000 1.027 236 E CA -0.098 56.406 56.400 0.173 0.000 0.838 236 E CB 1.401 31.206 29.700 0.175 0.000 1.066 236 E HN 0.332 nan 8.360 nan 0.000 0.401 237 T N 3.624 118.182 114.554 0.007 0.000 2.932 237 T HA 0.330 4.680 4.350 0.000 0.000 0.289 237 T C -1.885 172.782 174.700 -0.054 0.000 1.039 237 T CA -2.339 59.752 62.100 -0.015 0.000 1.024 237 T CB 1.145 70.013 68.868 -0.001 0.000 1.090 237 T HN 0.314 nan 8.240 nan 0.000 0.496 238 P HA -0.130 nan 4.420 nan 0.000 0.216 238 P C 0.900 178.162 177.300 -0.063 0.000 1.157 238 P CA 1.380 64.453 63.100 -0.045 0.000 0.880 238 P CB 0.016 31.700 31.700 -0.028 0.000 0.791 239 D N -2.056 118.314 120.400 -0.052 0.000 2.349 239 D HA 0.084 4.725 4.640 0.000 0.000 0.224 239 D C 1.328 177.586 176.300 -0.071 0.000 1.029 239 D CA 0.999 54.970 54.000 -0.049 0.000 0.879 239 D CB 0.315 41.100 40.800 -0.024 0.000 0.906 239 D HN 0.280 nan 8.370 nan 0.000 0.528 240 G N -0.205 108.517 108.800 -0.129 0.000 2.198 240 G HA2 0.106 4.066 3.960 0.000 0.000 0.057 240 G HA3 0.106 4.066 3.960 0.000 0.000 0.057 240 G C -1.581 173.098 174.900 -0.368 0.000 0.803 240 G CA -0.844 44.114 45.100 -0.237 0.000 1.140 240 G HN 0.203 nan 8.290 nan 0.000 0.405 241 Y N 1.025 121.403 120.300 0.130 0.000 2.361 241 Y HA 0.550 5.101 4.550 0.000 0.000 0.328 241 Y C 0.433 176.393 175.900 0.100 0.000 1.044 241 Y CA -0.307 57.895 58.100 0.170 0.000 1.085 241 Y CB 2.570 41.247 38.460 0.361 0.000 1.194 241 Y HN 0.714 nan 8.280 nan 0.000 0.438 242 G N 5.088 114.007 108.800 0.198 0.000 2.404 242 G HA2 0.512 4.473 3.960 0.000 0.000 0.316 242 G HA3 0.512 4.473 3.960 0.000 0.000 0.316 242 G C -0.641 174.274 174.900 0.024 0.000 1.074 242 G CA -0.424 44.726 45.100 0.084 0.000 0.989 242 G HN 0.444 nan 8.290 nan 0.000 0.430 243 I N 2.940 123.523 120.570 0.021 0.000 2.312 243 I HA 0.315 4.485 4.170 0.000 0.000 0.290 243 I C 1.084 177.184 176.117 -0.028 0.000 1.008 243 I CA -0.706 60.575 61.300 -0.032 0.000 1.226 243 I CB 0.875 38.873 38.000 -0.004 0.000 1.371 243 I HN 0.424 nan 8.210 nan 0.000 0.468 244 G N 3.736 112.510 108.800 -0.044 0.000 2.527 244 G HA2 0.351 4.311 3.960 0.000 0.000 0.248 244 G HA3 0.351 4.311 3.960 0.000 0.000 0.248 244 G C 0.931 175.819 174.900 -0.019 0.000 1.231 244 G CA 0.061 45.147 45.100 -0.024 0.000 0.838 244 G HN 0.801 nan 8.290 nan 0.000 0.570 245 A N 1.140 123.963 122.820 0.006 0.000 1.972 245 A HA 0.054 4.374 4.320 0.000 0.000 0.219 245 A C 2.420 179.999 177.584 -0.008 0.000 1.169 245 A CA 2.082 54.126 52.037 0.013 0.000 0.635 245 A CB -0.481 18.554 19.000 0.059 0.000 0.810 245 A HN 1.046 nan 8.150 nan 0.000 0.446 246 G N -0.974 107.814 108.800 -0.020 0.000 2.920 246 G HA2 0.304 4.264 3.960 0.000 0.000 0.208 246 G HA3 0.304 4.264 3.960 0.000 0.000 0.208 246 G C 0.439 175.300 174.900 -0.064 0.000 1.159 246 G CA 0.277 45.349 45.100 -0.046 0.000 0.784 246 G HN 0.244 nan 8.290 nan 0.000 0.535 247 V N 2.572 122.447 119.914 -0.065 0.000 2.540 247 V HA 0.165 4.285 4.120 0.000 0.000 0.297 247 V C 1.236 177.277 176.094 -0.089 0.000 1.024 247 V CA 0.135 62.385 62.300 -0.082 0.000 1.105 247 V CB 0.314 32.082 31.823 -0.091 0.000 0.938 247 V HN 0.431 nan 8.190 nan 0.000 0.482 248 T N 3.646 118.142 114.554 -0.096 0.000 2.898 248 T HA 0.251 4.601 4.350 0.000 0.000 0.301 248 T C 1.289 175.905 174.700 -0.141 0.000 1.049 248 T CA -0.740 61.292 62.100 -0.113 0.000 1.095 248 T CB 0.739 69.547 68.868 -0.100 0.000 0.976 248 T HN 0.290 nan 8.240 nan 0.000 0.539 249 I N 1.662 122.104 120.570 -0.212 0.000 2.208 249 I HA -0.157 4.013 4.170 0.000 0.000 0.245 249 I C 2.941 178.945 176.117 -0.187 0.000 1.097 249 I CA 1.660 62.777 61.300 -0.306 0.000 1.363 249 I CB -2.352 35.264 38.000 -0.640 0.000 1.051 249 I HN 0.902 nan 8.210 nan 0.000 0.413 250 A N 1.124 123.863 122.820 -0.135 0.000 1.892 250 A HA -0.190 4.130 4.320 0.000 0.000 0.218 250 A C 2.611 180.159 177.584 -0.059 0.000 1.188 250 A CA 2.562 54.551 52.037 -0.079 0.000 0.631 250 A CB -0.934 18.029 19.000 -0.062 0.000 0.822 250 A HN 0.439 nan 8.150 nan 0.000 0.447 251 A N -0.737 122.045 122.820 -0.063 0.000 1.877 251 A HA -0.035 4.285 4.320 0.000 0.000 0.216 251 A C 2.154 179.733 177.584 -0.008 0.000 1.186 251 A CA 1.739 53.750 52.037 -0.042 0.000 0.620 251 A CB -0.706 18.255 19.000 -0.065 0.000 0.822 251 A HN 0.738 nan 8.150 nan 0.000 0.443 252 L N -0.120 121.086 121.223 -0.029 0.000 2.127 252 L HA -0.141 4.199 4.340 0.000 0.000 0.211 252 L C 2.465 179.354 176.870 0.033 0.000 1.089 252 L CA 2.263 57.114 54.840 0.018 0.000 0.757 252 L CB -0.503 41.535 42.059 -0.035 0.000 0.899 252 L HN 0.472 nan 8.230 nan 0.000 0.434 253 R N -0.696 119.794 120.500 -0.017 0.000 2.075 253 R HA -0.145 4.196 4.340 0.000 0.000 0.232 253 R C 2.155 178.456 176.300 0.002 0.000 1.126 253 R CA 1.308 57.399 56.100 -0.014 0.000 0.963 253 R CB -0.354 29.929 30.300 -0.029 0.000 0.858 253 R HN 0.491 nan 8.270 nan 0.000 0.435 254 A N 0.566 123.394 122.820 0.014 0.000 1.902 254 A HA -0.204 4.116 4.320 0.000 0.000 0.217 254 A C 1.956 179.572 177.584 0.054 0.000 1.181 254 A CA 1.315 53.364 52.037 0.020 0.000 0.623 254 A CB -0.781 18.229 19.000 0.017 0.000 0.818 254 A HN 0.504 nan 8.150 nan 0.000 0.443 255 F N 0.993 120.890 119.950 -0.089 0.000 2.146 255 F HA 0.012 4.539 4.527 0.000 0.000 0.298 255 F C 2.461 178.185 175.800 -0.125 0.000 1.096 255 F CA 0.915 58.842 58.000 -0.122 0.000 1.275 255 F CB -0.580 38.335 39.000 -0.142 0.000 1.008 255 F HN 0.226 nan 8.300 nan 0.000 0.480 256 A N -0.427 122.298 122.820 -0.158 0.000 2.125 256 A HA -0.185 4.136 4.320 0.000 0.000 0.219 256 A C 2.085 179.562 177.584 -0.177 0.000 1.156 256 A CA 1.496 53.417 52.037 -0.193 0.000 0.671 256 A CB -0.923 18.063 19.000 -0.024 0.000 0.794 256 A HN 0.528 nan 8.150 nan 0.000 0.459 257 E N -0.411 119.706 120.200 -0.139 0.000 2.160 257 E HA -0.089 4.261 4.350 0.000 0.000 0.195 257 E C 1.864 178.382 176.600 -0.136 0.000 0.991 257 E CA 1.043 57.381 56.400 -0.105 0.000 0.810 257 E CB -0.222 29.435 29.700 -0.071 0.000 0.742 257 E HN 0.599 nan 8.360 nan 0.000 0.466 258 G N 0.753 109.428 108.800 -0.208 0.000 2.648 258 G HA2 -0.086 3.875 3.960 0.000 0.000 0.217 258 G HA3 -0.086 3.875 3.960 0.000 0.000 0.217 258 G C -0.929 173.813 174.900 -0.262 0.000 1.386 258 G CA 0.424 45.395 45.100 -0.215 0.000 0.920 258 G HN 0.188 nan 8.290 nan 0.000 0.540 259 P HA -0.113 nan 4.420 nan 0.000 0.216 259 P C 0.280 177.251 177.300 -0.549 0.000 1.157 259 P CA 1.247 64.058 63.100 -0.482 0.000 0.880 259 P CB -0.038 31.256 31.700 -0.676 0.000 0.791 260 H N -2.013 116.937 119.070 -0.199 0.000 2.336 260 H HA 0.198 4.754 4.556 0.000 0.000 0.230 260 H C -1.534 173.733 175.328 -0.101 0.000 1.426 260 H CA -1.694 54.284 56.048 -0.116 0.000 1.359 260 H CB 0.807 30.514 29.762 -0.093 0.000 1.555 260 H HN 0.150 nan 8.280 nan 0.000 0.512 261 P HA -0.203 nan 4.420 nan 0.000 0.216 261 P C 1.545 178.841 177.300 -0.007 0.000 1.154 261 P CA 1.464 64.548 63.100 -0.027 0.000 0.865 261 P CB 0.352 32.029 31.700 -0.039 0.000 0.789 262 A N -0.304 122.519 122.820 0.006 0.000 1.933 262 A HA -0.171 4.149 4.320 0.000 0.000 0.218 262 A C 2.249 179.825 177.584 -0.014 0.000 1.175 262 A CA 1.675 53.705 52.037 -0.012 0.000 0.628 262 A CB -1.595 17.393 19.000 -0.019 0.000 0.814 262 A HN 0.206 nan 8.150 nan 0.000 0.444 263 L N -0.228 120.996 121.223 0.002 0.000 2.056 263 L HA -0.008 4.332 4.340 0.000 0.000 0.207 263 L C 2.604 179.476 176.870 0.003 0.000 1.078 263 L CA 2.249 57.084 54.840 -0.007 0.000 0.749 263 L CB -0.865 41.181 42.059 -0.022 0.000 0.901 263 L HN 0.313 nan 8.230 nan 0.000 0.433 264 A N -0.452 122.368 122.820 0.001 0.000 1.972 264 A HA -0.063 4.257 4.320 0.000 0.000 0.219 264 A C 2.319 179.904 177.584 0.001 0.000 1.169 264 A CA 1.461 53.495 52.037 -0.005 0.000 0.635 264 A CB -1.556 17.430 19.000 -0.023 0.000 0.810 264 A HN 0.553 nan 8.150 nan 0.000 0.446 265 G N -0.382 108.417 108.800 -0.001 0.000 2.422 265 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 265 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 265 G C 1.472 176.386 174.900 0.024 0.000 1.146 265 G CA 1.192 46.295 45.100 0.005 0.000 0.769 265 G HN 0.504 nan 8.290 nan 0.000 0.547 266 L N 0.181 121.419 121.223 0.026 0.000 2.131 266 L HA 0.292 4.632 4.340 0.000 0.000 0.206 266 L C 2.551 179.480 176.870 0.098 0.000 1.087 266 L CA 1.043 55.915 54.840 0.053 0.000 0.767 266 L CB -0.251 41.828 42.059 0.034 0.000 0.917 266 L HN 0.141 nan 8.230 nan 0.000 0.441 267 L N -0.573 120.700 121.223 0.084 0.000 2.201 267 L HA -0.168 4.172 4.340 0.000 0.000 0.212 267 L C 2.696 179.633 176.870 0.111 0.000 1.105 267 L CA 1.005 55.909 54.840 0.107 0.000 0.775 267 L CB -0.552 41.512 42.059 0.007 0.000 0.913 267 L HN 0.352 nan 8.230 nan 0.000 0.440 268 R N 1.077 121.618 120.500 0.069 0.000 2.113 268 R HA -0.183 4.157 4.340 0.000 0.000 0.244 268 R C 1.328 177.682 176.300 0.091 0.000 1.142 268 R CA 1.566 57.701 56.100 0.058 0.000 0.953 268 R CB -0.024 30.294 30.300 0.030 0.000 0.860 268 R HN 0.293 nan 8.270 nan 0.000 0.438 269 R N -0.372 120.194 120.500 0.110 0.000 2.978 269 R HA 0.095 4.435 4.340 0.000 0.000 0.298 269 R C -0.879 175.505 176.300 0.140 0.000 1.296 269 R CA -0.288 55.881 56.100 0.114 0.000 1.181 269 R CB 0.012 30.376 30.300 0.107 0.000 1.348 269 R HN 0.092 nan 8.270 nan 0.000 0.585 270 F N 1.114 121.076 119.950 0.020 0.000 2.361 270 F HA 0.399 4.926 4.527 -0.000 0.000 0.364 270 F C 0.848 176.656 175.800 0.012 0.000 1.117 270 F CA -0.224 57.786 58.000 0.016 0.000 1.071 270 F CB 0.535 39.541 39.000 0.010 0.000 1.188 270 F HN 0.355 nan 8.300 nan 0.000 0.464 271 A N 3.115 125.953 122.820 0.030 0.000 5.481 271 A HA -0.268 4.052 4.320 0.000 0.000 0.318 271 A C 0.414 178.052 177.584 0.091 0.000 1.837 271 A CA 1.326 53.404 52.037 0.068 0.000 0.717 271 A CB -2.111 16.991 19.000 0.171 0.000 1.349 271 A HN 1.365 nan 8.150 nan 0.000 0.388 272 S N -1.527 114.227 115.700 0.089 0.000 2.798 272 S HA 0.633 5.103 4.470 0.000 0.000 0.312 272 S C 0.528 175.163 174.600 0.059 0.000 1.122 272 S CA 0.586 58.821 58.200 0.057 0.000 0.949 272 S CB 1.618 64.832 63.200 0.024 0.000 1.235 272 S HN 1.139 nan 8.310 nan 0.000 0.552 273 E N 0.324 120.543 120.200 0.032 0.000 2.150 273 E HA -0.110 4.240 4.350 0.000 0.000 0.193 273 E C 1.829 178.432 176.600 0.005 0.000 0.985 273 E CA 1.473 57.884 56.400 0.018 0.000 0.814 273 E CB -0.427 29.280 29.700 0.011 0.000 0.752 273 E HN 0.662 nan 8.360 nan 0.000 0.466 274 Q N -0.867 118.932 119.800 -0.000 0.000 2.230 274 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 274 Q C 2.017 178.014 176.000 -0.005 0.000 0.963 274 Q CA 1.150 56.945 55.803 -0.013 0.000 0.866 274 Q CB 0.170 28.892 28.738 -0.026 0.000 0.931 274 Q HN 0.176 nan 8.270 nan 0.000 0.452 275 V N -0.079 119.849 119.914 0.023 0.000 2.374 275 V HA -0.126 3.994 4.120 0.000 0.000 0.241 275 V C 2.046 178.161 176.094 0.036 0.000 1.034 275 V CA 1.220 63.546 62.300 0.043 0.000 1.037 275 V CB -0.383 31.495 31.823 0.091 0.000 0.682 275 V HN 0.227 nan 8.190 nan 0.000 0.463 276 R N 0.009 120.537 120.500 0.048 0.000 2.134 276 R HA -0.259 4.081 4.340 0.000 0.000 0.248 276 R C 2.421 178.687 176.300 -0.057 0.000 1.143 276 R CA 1.888 57.974 56.100 -0.023 0.000 0.957 276 R CB -0.401 29.893 30.300 -0.010 0.000 0.867 276 R HN 0.478 nan 8.270 nan 0.000 0.441 277 Q N -0.350 119.426 119.800 -0.039 0.000 2.197 277 Q HA -0.142 4.198 4.340 0.000 0.000 0.207 277 Q C 2.060 178.021 176.000 -0.066 0.000 0.984 277 Q CA 1.968 57.740 55.803 -0.052 0.000 0.869 277 Q CB -0.009 28.702 28.738 -0.045 0.000 0.906 277 Q HN 0.494 nan 8.270 nan 0.000 0.426 278 V N -4.693 115.185 119.914 -0.060 0.000 3.539 278 V HA 0.506 4.626 4.120 0.000 0.000 0.262 278 V C 0.790 176.845 176.094 -0.065 0.000 1.381 278 V CA 0.263 62.521 62.300 -0.070 0.000 1.060 278 V CB -0.060 31.722 31.823 -0.069 0.000 0.842 278 V HN 0.036 nan 8.190 nan 0.000 0.445 279 A N 2.182 124.972 122.820 -0.051 0.000 2.425 279 A HA 0.659 4.979 4.320 0.000 0.000 0.249 279 A C 0.575 178.102 177.584 -0.095 0.000 1.084 279 A CA 0.706 52.719 52.037 -0.040 0.000 0.781 279 A CB -0.008 19.013 19.000 0.034 0.000 1.019 279 A HN 0.893 nan 8.150 nan 0.000 0.490 280 T N -0.667 113.845 114.554 -0.069 0.000 2.930 280 T HA 0.537 4.887 4.350 0.000 0.000 0.290 280 T C 1.220 175.884 174.700 -0.059 0.000 1.052 280 T CA -0.064 61.988 62.100 -0.080 0.000 1.017 280 T CB 0.911 69.746 68.868 -0.057 0.000 1.137 280 T HN 0.752 nan 8.240 nan 0.000 0.511 281 I N -0.259 120.274 120.570 -0.062 0.000 2.202 281 I HA 0.144 4.314 4.170 0.000 0.000 0.242 281 I C 2.536 178.675 176.117 0.036 0.000 1.091 281 I CA 1.416 62.707 61.300 -0.015 0.000 1.368 281 I CB -1.427 36.560 38.000 -0.020 0.000 1.058 281 I HN 0.748 nan 8.210 nan 0.000 0.410 282 G N 1.249 110.062 108.800 0.021 0.000 2.505 282 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 282 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 282 G C 1.629 176.576 174.900 0.078 0.000 1.145 282 G CA 1.219 46.345 45.100 0.044 0.000 0.761 282 G HN 0.579 nan 8.290 nan 0.000 0.571 283 G N 0.363 109.199 108.800 0.061 0.000 2.404 283 G HA2 -0.242 3.718 3.960 0.000 0.000 0.214 283 G HA3 -0.242 3.718 3.960 0.000 0.000 0.214 283 G C 1.657 176.636 174.900 0.133 0.000 1.189 283 G CA 1.027 46.175 45.100 0.079 0.000 0.789 283 G HN 0.504 nan 8.290 nan 0.000 0.533 284 N N 0.469 119.254 118.700 0.141 0.000 2.061 284 N HA -0.128 4.612 4.740 0.000 0.000 0.193 284 N C 2.283 177.928 175.510 0.226 0.000 1.030 284 N CA 1.378 54.548 53.050 0.200 0.000 0.856 284 N CB -0.165 38.457 38.487 0.225 0.000 1.023 284 N HN 0.372 nan 8.380 nan 0.000 0.424 285 I N 0.593 121.305 120.570 0.237 0.000 2.406 285 I HA -0.117 4.053 4.170 0.000 0.000 0.249 285 I C 2.387 178.776 176.117 0.454 0.000 1.122 285 I CA 0.682 62.201 61.300 0.364 0.000 1.431 285 I CB -0.177 37.977 38.000 0.257 0.000 1.087 285 I HN 0.137 nan 8.210 nan 0.000 0.424 286 A N 0.558 123.567 122.820 0.315 0.000 2.016 286 A HA -0.167 4.153 4.320 0.000 0.000 0.217 286 A C 1.991 179.761 177.584 0.310 0.000 1.162 286 A CA 1.527 53.771 52.037 0.346 0.000 0.662 286 A CB -0.656 18.489 19.000 0.242 0.000 0.812 286 A HN 0.403 nan 8.150 nan 0.000 0.450 287 N N 0.159 119.013 118.700 0.256 0.000 2.069 287 N HA -0.001 4.739 4.740 0.000 0.000 0.191 287 N C 0.978 176.607 175.510 0.198 0.000 1.031 287 N CA 1.779 54.963 53.050 0.223 0.000 0.852 287 N CB -0.357 38.246 38.487 0.193 0.000 1.018 287 N HN 0.751 nan 8.380 nan 0.000 0.423 288 G N -0.268 108.676 108.800 0.241 0.000 2.462 288 G HA2 -0.185 3.775 3.960 0.000 0.000 0.283 288 G HA3 -0.185 3.775 3.960 0.000 0.000 0.283 288 G C -0.536 174.387 174.900 0.039 0.000 1.043 288 G CA 0.579 45.809 45.100 0.216 0.000 1.300 288 G HN 0.581 nan 8.290 nan 0.000 0.518 289 S N 2.065 117.765 115.700 -0.001 0.000 2.561 289 S HA 0.791 5.261 4.470 0.000 0.000 0.303 289 S C -0.398 174.188 174.600 -0.023 0.000 1.110 289 S CA -0.936 57.283 58.200 0.032 0.000 1.034 289 S CB 1.996 65.239 63.200 0.071 0.000 1.010 289 S HN 0.169 nan 8.310 nan 0.000 0.482 290 P HA -0.042 nan 4.420 nan 0.000 0.223 290 P C 1.008 178.283 177.300 -0.042 0.000 1.144 290 P CA 0.969 64.061 63.100 -0.012 0.000 0.783 290 P CB -0.255 31.474 31.700 0.049 0.000 0.771 291 I N -4.363 116.192 120.570 -0.025 0.000 3.974 291 I HA 0.374 4.544 4.170 0.000 0.000 0.334 291 I C 0.689 176.770 176.117 -0.060 0.000 1.437 291 I CA -0.467 60.807 61.300 -0.044 0.000 1.113 291 I CB -0.183 37.794 38.000 -0.038 0.000 1.063 291 I HN -0.267 nan 8.210 nan 0.000 0.400 292 G N 2.151 110.922 108.800 -0.048 0.000 2.360 292 G HA2 0.123 4.083 3.960 0.000 0.000 0.279 292 G HA3 0.123 4.083 3.960 0.000 0.000 0.279 292 G C 0.254 175.152 174.900 -0.003 0.000 1.189 292 G CA -0.263 44.821 45.100 -0.028 0.000 0.941 292 G HN 0.257 nan 8.290 nan 0.000 0.445 293 D N 2.552 122.953 120.400 0.001 0.000 2.378 293 D HA -0.055 4.585 4.640 0.000 0.000 0.227 293 D C 2.064 178.456 176.300 0.153 0.000 1.012 293 D CA 0.809 54.841 54.000 0.054 0.000 0.905 293 D CB 0.375 41.189 40.800 0.024 0.000 0.895 293 D HN 0.505 nan 8.370 nan 0.000 0.532 294 G N 2.266 111.199 108.800 0.221 0.000 2.496 294 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 294 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 294 G C -0.711 174.258 174.900 0.114 0.000 1.234 294 G CA 0.271 45.477 45.100 0.177 0.000 0.807 294 G HN 0.216 nan 8.290 nan 0.000 0.543 295 P HA -0.091 nan 4.420 nan 0.000 0.215 295 P C -1.300 176.047 177.300 0.079 0.000 1.163 295 P CA 2.166 65.345 63.100 0.132 0.000 0.894 295 P CB -0.892 30.827 31.700 0.032 0.000 0.791 296 P HA -0.283 nan 4.420 nan 0.000 0.216 296 P C 1.548 178.843 177.300 -0.009 0.000 1.167 296 P CA 2.614 65.712 63.100 -0.004 0.000 0.914 296 P CB -0.786 30.887 31.700 -0.044 0.000 0.793 297 A N -0.900 121.912 122.820 -0.012 0.000 1.883 297 A HA -0.199 4.121 4.320 0.000 0.000 0.217 297 A C 2.334 179.909 177.584 -0.016 0.000 1.186 297 A CA 1.733 53.753 52.037 -0.028 0.000 0.624 297 A CB -1.681 17.307 19.000 -0.021 0.000 0.822 297 A HN 0.115 nan 8.150 nan 0.000 0.444 298 L N -0.877 120.356 121.223 0.016 0.000 2.093 298 L HA -0.155 4.185 4.340 0.000 0.000 0.208 298 L C 2.517 179.409 176.870 0.037 0.000 1.085 298 L CA 1.140 55.990 54.840 0.016 0.000 0.755 298 L CB -0.531 41.557 42.059 0.048 0.000 0.904 298 L HN 0.406 nan 8.230 nan 0.000 0.435 299 I N 0.063 120.679 120.570 0.075 0.000 2.142 299 I HA -0.296 3.874 4.170 0.000 0.000 0.240 299 I C 2.843 178.993 176.117 0.055 0.000 1.078 299 I CA 1.267 62.622 61.300 0.091 0.000 1.343 299 I CB -0.508 37.577 38.000 0.141 0.000 1.046 299 I HN 0.180 nan 8.210 nan 0.000 0.405 300 A N 1.361 124.199 122.820 0.030 0.000 1.940 300 A HA -0.295 4.025 4.320 0.000 0.000 0.221 300 A C 2.298 179.887 177.584 0.008 0.000 1.190 300 A CA 2.620 54.661 52.037 0.007 0.000 0.647 300 A CB -0.904 18.076 19.000 -0.033 0.000 0.821 300 A HN 0.668 nan 8.150 nan 0.000 0.457 301 M N -2.127 117.468 119.600 -0.007 0.000 2.561 301 M HA 0.443 4.923 4.480 0.000 0.000 0.238 301 M C 0.973 177.276 176.300 0.005 0.000 1.131 301 M CA 0.841 56.131 55.300 -0.017 0.000 1.046 301 M CB -0.198 32.344 32.600 -0.096 0.000 1.532 301 M HN 0.804 nan 8.290 nan 0.000 0.497 302 G N 1.573 110.386 108.800 0.022 0.000 2.333 302 G HA2 -0.110 3.851 3.960 0.000 0.000 0.296 302 G HA3 -0.110 3.851 3.960 0.000 0.000 0.296 302 G C 0.033 174.951 174.900 0.030 0.000 1.059 302 G CA 0.164 45.285 45.100 0.034 0.000 1.050 302 G HN 1.040 nan 8.290 nan 0.000 0.508 303 A N -0.015 122.822 122.820 0.028 0.000 2.322 303 A HA 0.874 5.194 4.320 0.000 0.000 0.269 303 A C 0.959 178.558 177.584 0.026 0.000 1.094 303 A CA 0.594 52.647 52.037 0.027 0.000 0.807 303 A CB 0.681 19.694 19.000 0.022 0.000 1.047 303 A HN 1.893 nan 8.150 nan 0.000 0.487 304 S N 0.222 115.932 115.700 0.016 0.000 2.693 304 S HA 0.702 5.172 4.470 0.000 0.000 0.276 304 S C -0.455 174.131 174.600 -0.024 0.000 1.192 304 S CA -0.584 57.614 58.200 -0.003 0.000 0.994 304 S CB 1.070 64.265 63.200 -0.007 0.000 1.012 304 S HN 1.261 nan 8.310 nan 0.000 0.550 305 L N 0.166 121.351 121.223 -0.062 0.000 2.388 305 L HA 0.738 5.078 4.340 0.000 0.000 0.264 305 L C -0.866 175.923 176.870 -0.135 0.000 0.998 305 L CA -0.031 54.738 54.840 -0.119 0.000 0.817 305 L CB 2.282 44.218 42.059 -0.205 0.000 1.338 305 L HN 0.835 nan 8.230 nan 0.000 0.414 306 T N 4.816 119.280 114.554 -0.149 0.000 2.824 306 T HA 0.652 5.002 4.350 0.000 0.000 0.282 306 T C -0.553 174.022 174.700 -0.210 0.000 0.993 306 T CA -0.348 61.664 62.100 -0.147 0.000 0.967 306 T CB 1.033 69.840 68.868 -0.103 0.000 0.960 306 T HN 0.471 nan 8.240 nan 0.000 0.441 307 L N 2.559 123.651 121.223 -0.218 0.000 2.322 307 L HA 0.771 5.111 4.340 0.000 0.000 0.269 307 L C 0.080 176.763 176.870 -0.311 0.000 1.012 307 L CA -1.131 53.547 54.840 -0.269 0.000 0.815 307 L CB 1.974 43.910 42.059 -0.206 0.000 1.295 307 L HN 0.441 nan 8.230 nan 0.000 0.438 308 R N 1.126 121.322 120.500 -0.508 0.000 2.626 308 R HA 0.460 4.800 4.340 0.000 0.000 0.274 308 R C -1.182 174.843 176.300 -0.458 0.000 1.031 308 R CA -0.752 55.028 56.100 -0.533 0.000 0.898 308 R CB 1.865 31.740 30.300 -0.710 0.000 1.222 308 R HN 0.650 nan 8.270 nan 0.000 0.455 309 R N 3.202 123.611 120.500 -0.151 0.000 2.644 309 R HA 0.259 4.599 4.340 0.000 0.000 0.271 309 R C -0.014 176.331 176.300 0.075 0.000 1.687 309 R CA 0.643 56.747 56.100 0.007 0.000 1.655 309 R CB 0.653 30.937 30.300 -0.026 0.000 1.285 309 R HN 0.999 nan 8.270 nan 0.000 0.643 310 G N 2.186 111.107 108.800 0.200 0.000 3.377 310 G HA2 -0.435 3.525 3.960 0.000 0.000 0.304 310 G HA3 -0.435 3.525 3.960 0.000 0.000 0.304 310 G C 0.497 175.468 174.900 0.118 0.000 1.366 310 G CA 0.513 45.718 45.100 0.174 0.000 1.020 310 G HN 0.494 nan 8.290 nan 0.000 0.621 311 Q N 1.733 121.569 119.800 0.060 0.000 2.378 311 Q HA 0.258 4.598 4.340 0.000 0.000 0.216 311 Q C 1.000 177.001 176.000 0.002 0.000 0.892 311 Q CA 0.816 56.640 55.803 0.035 0.000 0.931 311 Q CB -0.061 28.694 28.738 0.029 0.000 1.086 311 Q HN 0.674 nan 8.270 nan 0.000 0.528 312 E N 0.921 121.113 120.200 -0.014 0.000 2.467 312 E HA -0.038 4.312 4.350 0.000 0.000 0.264 312 E C -0.256 176.303 176.600 -0.068 0.000 1.020 312 E CA 0.491 56.868 56.400 -0.039 0.000 0.945 312 E CB 0.446 30.118 29.700 -0.046 0.000 0.942 312 E HN 0.126 nan 8.360 nan 0.000 0.449 313 R N 2.463 122.926 120.500 -0.062 0.000 2.593 313 R HA 0.133 4.473 4.340 0.000 0.000 0.258 313 R C -0.365 175.895 176.300 -0.068 0.000 1.410 313 R CA -0.354 55.700 56.100 -0.076 0.000 1.537 313 R CB 0.619 30.885 30.300 -0.058 0.000 1.362 313 R HN 0.332 nan 8.270 nan 0.000 0.734 314 R N 0.558 121.016 120.500 -0.071 0.000 2.756 314 R HA 0.082 4.422 4.340 0.000 0.000 0.264 314 R C 0.509 176.766 176.300 -0.071 0.000 1.026 314 R CA 0.606 56.671 56.100 -0.059 0.000 1.121 314 R CB 0.564 30.833 30.300 -0.052 0.000 0.999 314 R HN 0.096 nan 8.270 nan 0.000 0.449 315 R N 2.650 123.118 120.500 -0.054 0.000 2.627 315 R HA 0.104 4.444 4.340 0.000 0.000 0.251 315 R C -0.259 176.016 176.300 -0.042 0.000 1.524 315 R CA -0.214 55.853 56.100 -0.055 0.000 1.606 315 R CB 0.658 30.933 30.300 -0.042 0.000 1.396 315 R HN 0.625 nan 8.270 nan 0.000 0.724 316 M N -0.398 119.175 119.600 -0.045 0.000 2.114 316 M HA 0.538 5.018 4.480 0.000 0.000 0.293 316 M C -2.368 173.919 176.300 -0.022 0.000 1.201 316 M CA -1.305 53.981 55.300 -0.023 0.000 1.107 316 M CB 0.295 32.892 32.600 -0.006 0.000 1.405 316 M HN -0.173 nan 8.290 nan 0.000 0.486 317 P HA 0.134 nan 4.420 nan 0.000 0.278 317 P C 0.406 177.718 177.300 0.019 0.000 1.238 317 P CA -0.538 62.570 63.100 0.014 0.000 0.794 317 P CB 0.678 32.397 31.700 0.032 0.000 0.955 318 L N 3.788 125.031 121.223 0.032 0.000 1.978 318 L HA -0.267 4.073 4.340 0.000 0.000 0.218 318 L C 2.171 179.094 176.870 0.089 0.000 1.075 318 L CA 2.138 57.007 54.840 0.047 0.000 0.767 318 L CB -1.356 40.776 42.059 0.121 0.000 0.890 318 L HN 0.512 nan 8.230 nan 0.000 0.434 319 E N -0.438 119.873 120.200 0.186 0.000 2.169 319 E HA -0.320 4.030 4.350 0.000 0.000 0.202 319 E C 1.549 178.260 176.600 0.186 0.000 1.016 319 E CA 2.192 58.755 56.400 0.271 0.000 0.817 319 E CB -1.211 28.616 29.700 0.211 0.000 0.736 319 E HN 0.689 nan 8.360 nan 0.000 0.462 320 D N 0.054 120.506 120.400 0.087 0.000 2.312 320 D HA -0.059 4.581 4.640 0.000 0.000 0.211 320 D C 1.437 177.741 176.300 0.006 0.000 0.964 320 D CA 0.521 54.553 54.000 0.055 0.000 0.877 320 D CB -0.443 40.384 40.800 0.044 0.000 0.924 320 D HN 0.171 nan 8.370 nan 0.000 0.515 321 F N 0.847 120.600 119.950 -0.327 0.000 2.216 321 F HA 0.052 4.579 4.527 0.000 0.000 0.300 321 F C 0.144 175.667 175.800 -0.463 0.000 1.085 321 F CA 0.355 58.046 58.000 -0.514 0.000 1.326 321 F CB -0.252 38.248 39.000 -0.833 0.000 1.027 321 F HN -0.203 nan 8.300 nan 0.000 0.497 322 F N 1.435 121.353 119.950 -0.052 0.000 2.368 322 F HA 0.244 4.771 4.527 0.000 0.000 0.362 322 F C 0.903 176.658 175.800 -0.076 0.000 1.137 322 F CA -0.519 57.398 58.000 -0.139 0.000 1.161 322 F CB 0.279 39.276 39.000 -0.004 0.000 1.265 322 F HN -0.176 nan 8.300 nan 0.000 0.530 323 L N 0.904 122.124 121.223 -0.004 0.000 2.121 323 L HA 0.227 4.567 4.340 0.000 0.000 0.200 323 L C 0.597 177.497 176.870 0.049 0.000 1.077 323 L CA 0.934 55.779 54.840 0.010 0.000 0.766 323 L CB -0.055 41.980 42.059 -0.040 0.000 0.931 323 L HN 0.492 nan 8.230 nan 0.000 0.452 324 E N -2.055 118.169 120.200 0.040 0.000 2.430 324 E HA 0.195 4.545 4.350 0.000 0.000 0.279 324 E C -1.650 174.998 176.600 0.080 0.000 1.003 324 E CA -0.894 55.551 56.400 0.075 0.000 0.801 324 E CB 2.126 31.863 29.700 0.061 0.000 1.313 324 E HN -0.038 nan 8.360 nan 0.000 0.459 325 Y N 2.665 122.975 120.300 0.018 0.000 2.881 325 Y HA -0.173 4.377 4.550 -0.000 0.000 0.335 325 Y C 0.810 176.713 175.900 0.004 0.000 1.263 325 Y CA 1.150 59.255 58.100 0.009 0.000 1.572 325 Y CB 0.143 38.605 38.460 0.003 0.000 1.237 325 Y HN 0.582 nan 8.280 nan 0.000 0.568 326 R N 2.108 122.193 120.500 -0.692 0.000 3.919 326 R HA -0.190 4.150 4.340 0.000 0.000 0.412 326 R C -1.033 175.134 176.300 -0.221 0.000 1.102 326 R CA 1.054 56.847 56.100 -0.512 0.000 1.082 326 R CB -1.472 28.557 30.300 -0.451 0.000 1.671 326 R HN 0.737 nan 8.270 nan 0.000 0.540 327 K N 0.811 121.118 120.400 -0.156 0.000 2.615 327 K HA 0.355 4.676 4.320 0.000 0.000 0.249 327 K C -0.729 175.775 176.600 -0.160 0.000 0.977 327 K CA -0.572 55.646 56.287 -0.116 0.000 0.833 327 K CB 2.182 34.639 32.500 -0.070 0.000 1.208 327 K HN -0.095 nan 8.250 nan 0.000 0.443 328 Q N 0.463 120.111 119.800 -0.253 0.000 2.458 328 Q HA 0.202 4.542 4.340 0.000 0.000 0.282 328 Q C -1.063 174.679 176.000 -0.430 0.000 1.106 328 Q CA -0.824 54.634 55.803 -0.575 0.000 0.814 328 Q CB 1.497 29.543 28.738 -1.154 0.000 1.425 328 Q HN 0.358 nan 8.270 nan 0.000 0.437 329 D N 1.246 121.357 120.400 -0.482 0.000 2.600 329 D HA 0.059 4.699 4.640 0.000 0.000 0.226 329 D C -0.918 175.507 176.300 0.208 0.000 1.119 329 D CA 0.174 54.145 54.000 -0.049 0.000 1.051 329 D CB -0.041 40.793 40.800 0.057 0.000 1.106 329 D HN 0.261 nan 8.370 nan 0.000 0.491 330 R N 2.229 122.809 120.500 0.133 0.000 2.502 330 R HA 0.323 4.664 4.340 0.000 0.000 0.300 330 R C -0.239 176.126 176.300 0.109 0.000 0.984 330 R CA -0.819 55.415 56.100 0.224 0.000 0.882 330 R CB 0.969 31.442 30.300 0.288 0.000 1.180 330 R HN 0.073 nan 8.270 nan 0.000 0.444 331 R N 3.837 124.385 120.500 0.080 0.000 2.531 331 R HA 0.293 4.633 4.340 0.000 0.000 0.273 331 R C -2.229 174.074 176.300 0.005 0.000 1.070 331 R CA -2.007 54.108 56.100 0.025 0.000 1.112 331 R CB 0.201 30.500 30.300 -0.002 0.000 1.049 331 R HN 0.493 nan 8.270 nan 0.000 0.508 332 P HA -0.113 nan 4.420 nan 0.000 0.264 332 P C 0.740 177.896 177.300 -0.240 0.000 1.173 332 P CA 0.972 63.998 63.100 -0.124 0.000 0.761 332 P CB 0.224 31.862 31.700 -0.102 0.000 0.794 333 G N 1.289 109.735 108.800 -0.591 0.000 2.196 333 G HA2 -0.302 3.658 3.960 0.000 0.000 0.268 333 G HA3 -0.302 3.658 3.960 0.000 0.000 0.268 333 G C 0.108 174.870 174.900 -0.230 0.000 0.975 333 G CA 0.355 45.029 45.100 -0.711 0.000 0.648 333 G HN 0.666 nan 8.290 nan 0.000 0.538 334 E N 0.063 120.243 120.200 -0.033 0.000 2.133 334 E HA 0.614 4.964 4.350 0.000 0.000 0.274 334 E C -0.109 176.735 176.600 0.408 0.000 0.930 334 E CA -1.215 55.276 56.400 0.151 0.000 0.770 334 E CB 0.476 30.201 29.700 0.042 0.000 1.104 334 E HN 0.423 nan 8.360 nan 0.000 0.403 335 F N 1.321 121.439 119.950 0.280 0.000 2.546 335 F HA 0.516 5.043 4.527 0.001 0.000 0.320 335 F C -0.669 175.179 175.800 0.080 0.000 1.076 335 F CA -1.461 56.676 58.000 0.229 0.000 0.928 335 F CB 0.664 39.798 39.000 0.224 0.000 1.189 335 F HN -0.001 nan 8.300 nan 0.000 0.465 336 V N 2.945 122.943 119.914 0.140 0.000 2.420 336 V HA -0.059 4.061 4.120 0.000 0.000 0.274 336 V C 1.105 177.233 176.094 0.058 0.000 1.003 336 V CA 0.841 63.122 62.300 -0.031 0.000 1.092 336 V CB 0.161 31.962 31.823 -0.037 0.000 1.002 336 V HN 1.043 nan 8.190 nan 0.000 0.473 337 E N 4.632 124.769 120.200 -0.106 0.000 2.140 337 E HA 0.038 4.388 4.350 0.000 0.000 0.191 337 E C 0.855 177.458 176.600 0.005 0.000 0.973 337 E CA 0.844 57.232 56.400 -0.019 0.000 0.829 337 E CB 0.441 30.038 29.700 -0.173 0.000 0.781 337 E HN 0.788 nan 8.360 nan 0.000 0.466 338 S N -1.142 114.528 115.700 -0.050 0.000 2.656 338 S HA 0.439 4.909 4.470 0.000 0.000 0.265 338 S C -1.091 173.476 174.600 -0.054 0.000 1.132 338 S CA -0.477 57.702 58.200 -0.035 0.000 0.819 338 S CB 1.127 64.315 63.200 -0.021 0.000 1.119 338 S HN 0.502 nan 8.310 nan 0.000 0.476 339 V N -0.879 119.019 119.914 -0.027 0.000 2.914 339 V HA 0.965 5.085 4.120 0.000 0.000 0.314 339 V C -0.795 175.308 176.094 0.015 0.000 1.084 339 V CA -0.447 61.843 62.300 -0.017 0.000 0.963 339 V CB 1.481 33.302 31.823 -0.003 0.000 1.025 339 V HN 1.072 nan 8.190 nan 0.000 0.432 340 T N 5.141 119.710 114.554 0.025 0.000 2.812 340 T HA 0.707 5.057 4.350 0.000 0.000 0.282 340 T C -0.430 174.317 174.700 0.077 0.000 0.990 340 T CA -0.369 61.766 62.100 0.059 0.000 0.960 340 T CB 1.158 70.048 68.868 0.038 0.000 0.948 340 T HN 0.731 nan 8.240 nan 0.000 0.438 341 L N 4.111 125.420 121.223 0.143 0.000 2.334 341 L HA 0.585 4.926 4.340 0.000 0.000 0.272 341 L C -2.154 174.829 176.870 0.188 0.000 1.020 341 L CA -2.810 52.119 54.840 0.147 0.000 0.812 341 L CB 1.125 43.285 42.059 0.168 0.000 1.264 341 L HN 0.316 nan 8.230 nan 0.000 0.439 342 P HA 0.032 nan 4.420 nan 0.000 0.269 342 P C -0.119 177.315 177.300 0.223 0.000 1.215 342 P CA -0.349 62.834 63.100 0.138 0.000 0.780 342 P CB 0.811 32.586 31.700 0.126 0.000 0.898 343 K N -0.180 120.229 120.400 0.015 0.000 2.281 343 K HA -0.042 4.278 4.320 0.000 0.000 0.203 343 K C 0.935 177.545 176.600 0.016 0.000 1.046 343 K CA 1.238 57.464 56.287 -0.101 0.000 0.938 343 K CB -0.103 32.275 32.500 -0.203 0.000 0.737 343 K HN 0.483 nan 8.250 nan 0.000 0.458 344 S N -2.633 113.117 115.700 0.083 0.000 2.558 344 S HA 0.523 4.993 4.470 0.000 0.000 0.277 344 S C -0.395 174.318 174.600 0.189 0.000 1.143 344 S CA -0.186 58.029 58.200 0.026 0.000 0.865 344 S CB 1.530 64.705 63.200 -0.042 0.000 1.102 344 S HN 0.137 nan 8.310 nan 0.000 0.454 345 A N 3.276 126.221 122.820 0.208 0.000 3.051 345 A HA 0.546 4.866 4.320 0.000 0.000 0.187 345 A C -1.604 176.016 177.584 0.060 0.000 1.690 345 A CA 0.441 52.566 52.037 0.146 0.000 0.677 345 A CB -1.303 17.794 19.000 0.162 0.000 1.164 345 A HN 0.688 nan 8.150 nan 0.000 0.473 346 P HA 0.282 nan 4.420 nan 0.000 0.253 346 P C 0.108 177.422 177.300 0.023 0.000 1.863 346 P CA 0.359 63.476 63.100 0.029 0.000 1.145 346 P CB 0.187 31.884 31.700 -0.006 0.000 1.666 347 G N 0.027 108.858 108.800 0.051 0.000 3.189 347 G HA2 0.157 4.117 3.960 0.000 0.000 0.225 347 G HA3 0.157 4.117 3.960 0.000 0.000 0.225 347 G C -0.027 174.978 174.900 0.176 0.000 1.159 347 G CA 0.018 45.172 45.100 0.090 0.000 0.763 347 G HN 0.265 nan 8.290 nan 0.000 0.549 348 L N 1.506 122.794 121.223 0.108 0.000 2.326 348 L HA 0.635 4.975 4.340 0.000 0.000 0.278 348 L C -0.424 176.475 176.870 0.049 0.000 1.092 348 L CA -0.568 54.328 54.840 0.094 0.000 0.810 348 L CB 0.755 42.841 42.059 0.045 0.000 1.153 348 L HN -0.073 nan 8.230 nan 0.000 0.439 349 R N 3.466 123.993 120.500 0.045 0.000 2.771 349 R HA 0.620 4.960 4.340 0.000 0.000 0.274 349 R C -1.537 174.529 176.300 -0.389 0.000 0.987 349 R CA -0.519 55.467 56.100 -0.190 0.000 0.908 349 R CB 1.577 31.734 30.300 -0.238 0.000 1.213 349 R HN 0.637 nan 8.270 nan 0.000 0.468 350 C N 1.659 120.628 119.300 -0.553 0.000 2.482 350 C HA 0.588 5.048 4.460 0.000 0.000 0.317 350 C C -1.025 173.669 174.990 -0.494 0.000 1.197 350 C CA -0.801 57.945 59.018 -0.454 0.000 1.432 350 C CB 0.547 28.177 27.740 -0.183 0.000 2.062 350 C HN 0.743 nan 8.230 nan 0.000 0.471 351 Y N 1.551 121.839 120.300 -0.020 0.000 2.363 351 Y HA 0.421 4.971 4.550 0.000 0.000 0.325 351 Y C 0.220 176.109 175.900 -0.018 0.000 0.984 351 Y CA -0.586 57.510 58.100 -0.006 0.000 1.248 351 Y CB 1.062 39.520 38.460 -0.003 0.000 1.116 351 Y HN 0.541 nan 8.280 nan 0.000 0.470 352 K N 4.066 124.567 120.400 0.169 0.000 2.234 352 K HA 0.466 4.786 4.320 0.000 0.000 0.277 352 K C -1.619 175.051 176.600 0.116 0.000 1.038 352 K CA -0.818 55.531 56.287 0.102 0.000 0.888 352 K CB 0.926 33.475 32.500 0.081 0.000 1.091 352 K HN 0.580 nan 8.250 nan 0.000 0.467 353 L N 4.107 125.369 121.223 0.064 0.000 2.305 353 L HA 0.417 4.757 4.340 0.000 0.000 0.284 353 L C -0.886 175.996 176.870 0.020 0.000 1.013 353 L CA 0.257 55.124 54.840 0.045 0.000 0.819 353 L CB 1.301 43.364 42.059 0.008 0.000 1.227 353 L HN 0.785 nan 8.230 nan 0.000 0.417 354 S N 3.386 119.080 115.700 -0.010 0.000 2.685 354 S HA 0.540 5.010 4.470 0.000 0.000 0.282 354 S C 0.605 175.147 174.600 -0.097 0.000 1.159 354 S CA -0.818 57.360 58.200 -0.036 0.000 0.833 354 S CB 1.528 64.706 63.200 -0.037 0.000 1.151 354 S HN 0.572 nan 8.310 nan 0.000 0.485 355 K N 0.077 120.427 120.400 -0.083 0.000 2.057 355 K HA -0.017 4.304 4.320 0.000 0.000 0.207 355 K C 0.935 177.415 176.600 -0.200 0.000 1.049 355 K CA 1.092 57.309 56.287 -0.116 0.000 0.931 355 K CB -0.101 32.354 32.500 -0.074 0.000 0.714 355 K HN 0.579 nan 8.250 nan 0.000 0.440 356 R N -0.352 120.040 120.500 -0.180 0.000 2.670 356 R HA 0.153 4.493 4.340 0.000 0.000 0.289 356 R C 0.471 176.673 176.300 -0.163 0.000 0.965 356 R CA -0.357 55.625 56.100 -0.195 0.000 0.899 356 R CB 0.847 31.110 30.300 -0.062 0.000 1.173 356 R HN -0.158 nan 8.270 nan 0.000 0.456 357 F N 0.809 120.767 119.950 0.012 0.000 2.046 357 F HA -0.145 4.382 4.527 0.000 0.000 0.297 357 F C 0.843 176.647 175.800 0.007 0.000 1.123 357 F CA 1.058 59.065 58.000 0.013 0.000 1.199 357 F CB -0.028 38.980 39.000 0.014 0.000 0.972 357 F HN 0.475 nan 8.300 nan 0.000 0.474 358 D N 0.302 120.827 120.400 0.209 0.000 2.339 358 D HA 0.032 4.672 4.640 0.000 0.000 0.245 358 D C -0.067 176.269 176.300 0.060 0.000 1.115 358 D CA -0.228 53.837 54.000 0.109 0.000 0.917 358 D CB 0.304 41.147 40.800 0.072 0.000 1.192 358 D HN 0.053 nan 8.370 nan 0.000 0.428 359 Q N 0.800 120.625 119.800 0.042 0.000 2.324 359 Q HA -0.262 4.079 4.340 0.000 0.000 0.328 359 Q C -1.066 174.935 176.000 0.002 0.000 1.193 359 Q CA 0.925 56.737 55.803 0.016 0.000 1.059 359 Q CB -0.320 28.428 28.738 0.017 0.000 1.179 359 Q HN 0.390 nan 8.270 nan 0.000 0.294 360 D N 0.647 121.038 120.400 -0.015 0.000 2.664 360 D HA 0.627 5.267 4.640 0.000 0.000 0.292 360 D C -0.846 175.421 176.300 -0.055 0.000 1.214 360 D CA -0.402 53.582 54.000 -0.028 0.000 0.932 360 D CB 1.060 41.845 40.800 -0.025 0.000 1.420 360 D HN 0.369 nan 8.370 nan 0.000 0.471 361 I N -1.644 118.894 120.570 -0.053 0.000 2.863 361 I HA 0.645 4.815 4.170 0.000 0.000 0.311 361 I C -0.532 175.556 176.117 -0.050 0.000 1.026 361 I CA -0.429 60.828 61.300 -0.072 0.000 1.077 361 I CB 2.051 40.010 38.000 -0.069 0.000 1.262 361 I HN 0.080 nan 8.210 nan 0.000 0.461 362 S N 3.185 118.851 115.700 -0.056 0.000 2.528 362 S HA 0.402 4.872 4.470 0.000 0.000 0.277 362 S C 1.046 175.628 174.600 -0.030 0.000 1.297 362 S CA -0.095 58.084 58.200 -0.035 0.000 1.052 362 S CB 1.424 64.602 63.200 -0.037 0.000 0.917 362 S HN 0.836 nan 8.310 nan 0.000 0.492 363 A N 3.892 126.703 122.820 -0.015 0.000 1.897 363 A HA 0.224 4.544 4.320 0.000 0.000 0.215 363 A C 0.655 178.208 177.584 -0.051 0.000 1.181 363 A CA 0.866 52.892 52.037 -0.019 0.000 0.620 363 A CB 0.037 19.050 19.000 0.021 0.000 0.821 363 A HN 0.606 nan 8.150 nan 0.000 0.443 364 V N -1.560 118.328 119.914 -0.044 0.000 2.808 364 V HA 0.370 4.490 4.120 0.000 0.000 0.308 364 V C -1.158 174.940 176.094 0.007 0.000 1.099 364 V CA -0.824 61.465 62.300 -0.020 0.000 0.920 364 V CB 1.387 33.191 31.823 -0.031 0.000 1.014 364 V HN 0.281 nan 8.190 nan 0.000 0.425 365 C N 4.018 123.325 119.300 0.010 0.000 2.291 365 C HA 0.791 5.251 4.460 0.000 0.000 0.322 365 C C 0.759 175.613 174.990 -0.226 0.000 1.205 365 C CA -0.315 58.671 59.018 -0.053 0.000 1.495 365 C CB -0.370 27.336 27.740 -0.057 0.000 2.127 365 C HN 1.109 nan 8.230 nan 0.000 0.452 366 G N 4.619 113.258 108.800 -0.267 0.000 2.377 366 G HA2 0.535 4.495 3.960 0.000 0.000 0.316 366 G HA3 0.535 4.495 3.960 0.000 0.000 0.316 366 G C -0.600 174.052 174.900 -0.413 0.000 1.115 366 G CA -0.089 44.623 45.100 -0.647 0.000 0.952 366 G HN 0.843 nan 8.290 nan 0.000 0.441 367 C N 3.561 122.570 119.300 -0.484 0.000 2.322 367 C HA 0.654 5.114 4.460 0.000 0.000 0.324 367 C C -0.164 174.691 174.990 -0.225 0.000 1.249 367 C CA -0.661 58.188 59.018 -0.283 0.000 1.453 367 C CB -0.345 27.282 27.740 -0.188 0.000 2.145 367 C HN 0.624 nan 8.230 nan 0.000 0.466 368 L N 3.778 124.910 121.223 -0.153 0.000 2.354 368 L HA 0.688 5.028 4.340 0.000 0.000 0.269 368 L C -0.242 176.601 176.870 -0.045 0.000 1.005 368 L CA -0.116 54.613 54.840 -0.186 0.000 0.819 368 L CB 1.389 43.184 42.059 -0.441 0.000 1.311 368 L HN 0.569 nan 8.230 nan 0.000 0.423 369 N N 2.333 120.970 118.700 -0.104 0.000 2.875 369 N HA 0.454 5.194 4.740 0.000 0.000 0.253 369 N C -2.037 173.483 175.510 0.017 0.000 1.296 369 N CA -0.211 52.869 53.050 0.049 0.000 0.816 369 N CB 0.727 39.240 38.487 0.043 0.000 1.504 369 N HN 0.504 nan 8.380 nan 0.000 0.582 370 L N 1.693 122.956 121.223 0.067 0.000 2.346 370 L HA 0.654 4.994 4.340 0.000 0.000 0.276 370 L C 0.238 177.115 176.870 0.010 0.000 1.006 370 L CA -0.927 53.932 54.840 0.033 0.000 0.817 370 L CB 2.094 44.182 42.059 0.048 0.000 1.272 370 L HN 0.449 nan 8.230 nan 0.000 0.421 371 T N 0.839 115.386 114.554 -0.011 0.000 2.867 371 T HA 0.703 5.053 4.350 0.000 0.000 0.282 371 T C -0.358 174.304 174.700 -0.064 0.000 1.000 371 T CA -0.740 61.337 62.100 -0.039 0.000 1.042 371 T CB 1.525 70.383 68.868 -0.016 0.000 0.973 371 T HN 0.340 nan 8.240 nan 0.000 0.465 372 L N 1.954 123.120 121.223 -0.096 0.000 2.342 372 L HA 0.497 4.837 4.340 0.000 0.000 0.276 372 L C 0.118 176.961 176.870 -0.045 0.000 0.997 372 L CA -1.210 53.577 54.840 -0.089 0.000 0.838 372 L CB 1.546 43.499 42.059 -0.176 0.000 1.224 372 L HN 0.563 nan 8.230 nan 0.000 0.416 373 K N 2.511 122.900 120.400 -0.019 0.000 2.054 373 K HA 0.332 4.652 4.320 0.000 0.000 0.242 373 K C 1.104 177.703 176.600 -0.003 0.000 1.157 373 K CA 0.949 57.231 56.287 -0.009 0.000 1.079 373 K CB -0.325 32.174 32.500 -0.001 0.000 1.331 373 K HN 0.772 nan 8.250 nan 0.000 0.317 374 G N 1.288 110.083 108.800 -0.008 0.000 3.163 374 G HA2 -0.412 3.548 3.960 0.000 0.000 0.227 374 G HA3 -0.412 3.548 3.960 0.000 0.000 0.227 374 G C 0.974 175.884 174.900 0.017 0.000 1.300 374 G CA 0.879 45.981 45.100 0.002 0.000 0.867 374 G HN 0.689 nan 8.290 nan 0.000 0.533 375 S N -1.113 114.605 115.700 0.030 0.000 2.597 375 S HA 0.248 4.718 4.470 0.000 0.000 0.275 375 S C 0.313 174.964 174.600 0.086 0.000 1.040 375 S CA 0.852 59.091 58.200 0.066 0.000 1.187 375 S CB 0.209 63.445 63.200 0.060 0.000 0.988 375 S HN 0.425 nan 8.310 nan 0.000 0.490 376 K N 2.274 122.707 120.400 0.055 0.000 2.276 376 K HA 0.350 4.670 4.320 0.000 0.000 0.283 376 K C -0.355 176.279 176.600 0.056 0.000 1.044 376 K CA -0.203 56.118 56.287 0.057 0.000 0.944 376 K CB 0.720 33.240 32.500 0.033 0.000 1.012 376 K HN 0.456 nan 8.250 nan 0.000 0.472 377 I N 3.510 124.132 120.570 0.086 0.000 2.578 377 I HA -0.108 4.062 4.170 0.000 0.000 0.286 377 I C 1.695 177.834 176.117 0.036 0.000 1.126 377 I CA 0.420 61.768 61.300 0.080 0.000 1.380 377 I CB 0.212 38.288 38.000 0.127 0.000 1.408 377 I HN 0.576 nan 8.210 nan 0.000 0.532 378 E N 3.532 123.742 120.200 0.016 0.000 2.038 378 E HA 0.036 4.387 4.350 0.000 0.000 0.190 378 E C 0.292 176.898 176.600 0.011 0.000 0.967 378 E CA 0.875 57.280 56.400 0.009 0.000 0.816 378 E CB 0.398 30.098 29.700 0.001 0.000 0.784 378 E HN 0.557 nan 8.360 nan 0.000 0.456 379 T N 0.301 114.861 114.554 0.010 0.000 2.895 379 T HA 0.552 4.903 4.350 0.000 0.000 0.283 379 T C -0.773 173.940 174.700 0.021 0.000 1.014 379 T CA -0.476 61.633 62.100 0.015 0.000 1.037 379 T CB 1.647 70.523 68.868 0.014 0.000 1.006 379 T HN 0.114 nan 8.240 nan 0.000 0.468 380 A N 3.397 126.232 122.820 0.026 0.000 2.545 380 A HA 0.547 4.867 4.320 0.000 0.000 0.300 380 A C -0.124 177.489 177.584 0.048 0.000 1.252 380 A CA -0.716 51.343 52.037 0.035 0.000 0.753 380 A CB 0.540 19.562 19.000 0.036 0.000 1.144 380 A HN 0.697 nan 8.150 nan 0.000 0.457 381 R N 2.365 122.888 120.500 0.038 0.000 2.247 381 R HA 0.490 4.830 4.340 0.000 0.000 0.329 381 R C -1.383 174.936 176.300 0.033 0.000 1.014 381 R CA -0.172 55.956 56.100 0.046 0.000 0.907 381 R CB 0.956 31.278 30.300 0.036 0.000 1.146 381 R HN 0.650 nan 8.270 nan 0.000 0.499 382 I N 2.378 123.000 120.570 0.088 0.000 2.411 382 I HA 0.368 4.538 4.170 0.000 0.000 0.284 382 I C -0.246 175.968 176.117 0.161 0.000 1.012 382 I CA -0.345 61.013 61.300 0.097 0.000 1.119 382 I CB 1.913 40.052 38.000 0.232 0.000 1.261 382 I HN 0.507 nan 8.210 nan 0.000 0.448 383 A N 6.213 129.053 122.820 0.033 0.000 2.356 383 A HA 0.914 5.234 4.320 0.000 0.000 0.323 383 A C -1.311 176.206 177.584 -0.111 0.000 1.119 383 A CA -0.340 51.754 52.037 0.094 0.000 0.790 383 A CB 0.994 20.034 19.000 0.065 0.000 1.273 383 A HN 0.494 nan 8.150 nan 0.000 0.452 384 F N -0.092 119.876 119.950 0.030 0.000 2.588 384 F HA 0.669 5.196 4.527 0.000 0.000 0.314 384 F C 0.738 176.459 175.800 -0.132 0.000 1.069 384 F CA -0.167 57.769 58.000 -0.107 0.000 0.931 384 F CB 2.814 41.613 39.000 -0.335 0.000 1.260 384 F HN 0.793 nan 8.300 nan 0.000 0.465 385 G N -0.364 108.456 108.800 0.033 0.000 2.481 385 G HA2 0.486 4.446 3.960 0.000 0.000 0.315 385 G HA3 0.486 4.446 3.960 0.000 0.000 0.315 385 G C 0.445 175.313 174.900 -0.053 0.000 1.231 385 G CA -0.395 44.686 45.100 -0.030 0.000 0.968 385 G HN 1.309 nan 8.290 nan 0.000 0.482 386 G N 0.346 109.097 108.800 -0.082 0.000 2.184 386 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 386 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 386 G C 1.120 175.924 174.900 -0.159 0.000 0.975 386 G CA 0.969 46.011 45.100 -0.097 0.000 0.642 386 G HN 0.519 nan 8.290 nan 0.000 0.536 387 M N 0.045 119.482 119.600 -0.271 0.000 2.441 387 M HA 0.606 5.086 4.480 0.000 0.000 0.244 387 M C 0.937 177.092 176.300 -0.242 0.000 1.122 387 M CA 0.998 56.033 55.300 -0.442 0.000 1.041 387 M CB -0.148 31.741 32.600 -1.186 0.000 1.438 387 M HN 1.186 nan 8.290 nan 0.000 0.484 388 A N -1.418 121.329 122.820 -0.122 0.000 2.599 388 A HA 0.623 4.943 4.320 0.000 0.000 0.294 388 A C 0.778 178.366 177.584 0.007 0.000 1.055 388 A CA -0.203 51.839 52.037 0.010 0.000 0.683 388 A CB -0.163 18.931 19.000 0.157 0.000 1.278 388 A HN 0.274 nan 8.150 nan 0.000 0.412 389 G N -0.502 108.314 108.800 0.026 0.000 2.615 389 G HA2 0.326 4.286 3.960 0.000 0.000 0.213 389 G HA3 0.326 4.286 3.960 0.000 0.000 0.213 389 G C 0.365 175.376 174.900 0.185 0.000 1.135 389 G CA 1.501 46.649 45.100 0.079 0.000 0.772 389 G HN 1.411 nan 8.290 nan 0.000 0.542 390 V N 0.301 120.280 119.914 0.109 0.000 3.012 390 V HA 0.503 4.623 4.120 0.000 0.000 0.307 390 V C -2.389 173.723 176.094 0.029 0.000 1.166 390 V CA -2.000 60.344 62.300 0.074 0.000 0.974 390 V CB 3.201 35.109 31.823 0.140 0.000 1.040 390 V HN -0.037 nan 8.190 nan 0.000 0.428 391 P HA 0.381 nan 4.420 nan 0.000 0.276 391 P C -1.680 175.696 177.300 0.126 0.000 1.235 391 P CA -0.166 62.910 63.100 -0.039 0.000 0.772 391 P CB 0.472 32.046 31.700 -0.209 0.000 0.871 392 K N 1.903 122.437 120.400 0.223 0.000 2.532 392 K HA 0.543 4.863 4.320 0.000 0.000 0.265 392 K C -0.529 176.290 176.600 0.365 0.000 0.948 392 K CA -1.205 55.257 56.287 0.291 0.000 0.842 392 K CB 1.867 34.543 32.500 0.295 0.000 1.392 392 K HN 0.207 nan 8.250 nan 0.000 0.436 393 R N 0.754 121.417 120.500 0.272 0.000 2.641 393 R HA 0.325 4.666 4.340 0.000 0.000 0.269 393 R C 0.112 176.561 176.300 0.248 0.000 1.074 393 R CA -0.205 56.052 56.100 0.262 0.000 1.133 393 R CB 0.474 30.876 30.300 0.170 0.000 1.029 393 R HN 0.730 nan 8.270 nan 0.000 0.488 394 A N 2.202 125.196 122.820 0.289 0.000 3.033 394 A HA 0.284 4.604 4.320 0.000 0.000 0.250 394 A C 1.619 179.251 177.584 0.079 0.000 1.633 394 A CA 0.337 52.458 52.037 0.140 0.000 1.290 394 A CB -0.852 18.326 19.000 0.297 0.000 1.048 394 A HN 0.948 nan 8.150 nan 0.000 0.648 395 A N 1.086 123.918 122.820 0.019 0.000 1.865 395 A HA -0.257 4.063 4.320 0.000 0.000 0.244 395 A C 2.494 180.093 177.584 0.025 0.000 1.984 395 A CA 3.000 55.047 52.037 0.018 0.000 0.785 395 A CB -1.306 17.683 19.000 -0.018 0.000 0.849 395 A HN 1.583 nan 8.150 nan 0.000 0.501 396 A N -2.697 120.121 122.820 -0.003 0.000 1.930 396 A HA 0.078 4.399 4.320 0.000 0.000 0.217 396 A C 2.074 179.691 177.584 0.054 0.000 1.175 396 A CA 1.712 53.754 52.037 0.008 0.000 0.627 396 A CB -0.605 18.384 19.000 -0.018 0.000 0.815 396 A HN 0.802 nan 8.150 nan 0.000 0.443 397 F N 0.663 120.585 119.950 -0.046 0.000 2.146 397 F HA -0.110 4.417 4.527 0.001 0.000 0.298 397 F C 2.222 178.031 175.800 0.016 0.000 1.096 397 F CA 2.054 60.051 58.000 -0.005 0.000 1.275 397 F CB -0.195 38.817 39.000 0.020 0.000 1.008 397 F HN 0.342 nan 8.300 nan 0.000 0.480 398 E N 0.027 120.321 120.200 0.157 0.000 2.038 398 E HA -0.255 4.095 4.350 0.000 0.000 0.195 398 E C 2.363 178.951 176.600 -0.020 0.000 1.000 398 E CA 1.170 57.614 56.400 0.074 0.000 0.803 398 E CB -0.456 29.305 29.700 0.101 0.000 0.750 398 E HN 0.477 nan 8.360 nan 0.000 0.448 399 A N 1.475 124.287 122.820 -0.014 0.000 1.849 399 A HA -0.197 4.123 4.320 0.000 0.000 0.217 399 A C 2.371 179.913 177.584 -0.071 0.000 1.202 399 A CA 2.038 54.056 52.037 -0.031 0.000 0.629 399 A CB -1.021 17.967 19.000 -0.020 0.000 0.834 399 A HN 0.335 nan 8.150 nan 0.000 0.447 400 A N -1.992 120.763 122.820 -0.107 0.000 2.272 400 A HA 0.107 4.427 4.320 0.000 0.000 0.213 400 A C 1.759 179.222 177.584 -0.202 0.000 1.183 400 A CA 1.545 53.495 52.037 -0.145 0.000 0.719 400 A CB -0.363 18.541 19.000 -0.159 0.000 0.771 400 A HN 0.480 nan 8.150 nan 0.000 0.484 401 L N -1.045 120.053 121.223 -0.209 0.000 2.672 401 L HA 0.397 4.737 4.340 0.000 0.000 0.236 401 L C 0.632 177.460 176.870 -0.071 0.000 1.092 401 L CA 0.203 54.928 54.840 -0.191 0.000 0.887 401 L CB 0.050 41.939 42.059 -0.282 0.000 1.168 401 L HN 0.304 nan 8.230 nan 0.000 0.502 402 I N -0.475 120.065 120.570 -0.050 0.000 2.754 402 I HA 0.228 4.398 4.170 0.000 0.000 0.285 402 I C 1.717 177.828 176.117 -0.009 0.000 1.166 402 I CA 0.822 62.112 61.300 -0.016 0.000 1.417 402 I CB 0.086 38.079 38.000 -0.011 0.000 1.382 402 I HN 0.392 nan 8.210 nan 0.000 0.588 403 G N 3.416 112.219 108.800 0.006 0.000 2.435 403 G HA2 -0.235 3.725 3.960 0.000 0.000 0.245 403 G HA3 -0.235 3.725 3.960 0.000 0.000 0.245 403 G C 0.474 175.384 174.900 0.017 0.000 1.073 403 G CA -0.269 44.837 45.100 0.009 0.000 0.638 403 G HN 0.591 nan 8.290 nan 0.000 0.521 404 Q N 1.292 121.100 119.800 0.014 0.000 2.584 404 Q HA 0.282 4.622 4.340 0.000 0.000 0.235 404 Q C -0.068 175.965 176.000 0.055 0.000 1.079 404 Q CA 0.071 55.886 55.803 0.019 0.000 0.977 404 Q CB 0.183 28.919 28.738 -0.004 0.000 1.293 404 Q HN 0.444 nan 8.270 nan 0.000 0.553 405 D N 0.362 120.793 120.400 0.052 0.000 2.382 405 D HA 0.051 4.691 4.640 0.000 0.000 0.245 405 D C -0.754 175.626 176.300 0.134 0.000 1.120 405 D CA 0.004 54.055 54.000 0.085 0.000 0.890 405 D CB 0.206 41.037 40.800 0.052 0.000 1.201 405 D HN 0.269 nan 8.370 nan 0.000 0.433 406 F N 4.166 124.135 119.950 0.031 0.000 2.567 406 F HA 0.264 4.791 4.527 0.000 0.000 0.352 406 F C 0.134 175.968 175.800 0.057 0.000 1.229 406 F CA -0.091 57.941 58.000 0.053 0.000 1.228 406 F CB -0.309 38.733 39.000 0.070 0.000 1.568 406 F HN 0.102 nan 8.300 nan 0.000 0.634 407 R N 2.479 122.844 120.500 -0.225 0.000 2.817 407 R HA 0.194 4.534 4.340 0.000 0.000 0.268 407 R C 1.116 177.295 176.300 -0.202 0.000 1.027 407 R CA -0.928 55.048 56.100 -0.207 0.000 0.928 407 R CB 1.486 31.747 30.300 -0.064 0.000 1.228 407 R HN 0.323 nan 8.270 nan 0.000 0.469 408 E N 1.343 121.458 120.200 -0.140 0.000 2.035 408 E HA -0.253 4.098 4.350 0.000 0.000 0.204 408 E C 1.005 177.575 176.600 -0.049 0.000 1.025 408 E CA 2.607 58.955 56.400 -0.087 0.000 0.835 408 E CB -0.016 29.656 29.700 -0.047 0.000 0.764 408 E HN 0.597 nan 8.360 nan 0.000 0.457 409 D N -0.148 120.231 120.400 -0.035 0.000 2.149 409 D HA -0.151 4.489 4.640 0.000 0.000 0.198 409 D C 1.824 178.112 176.300 -0.020 0.000 0.990 409 D CA 1.686 55.675 54.000 -0.017 0.000 0.839 409 D CB -1.103 39.690 40.800 -0.012 0.000 0.948 409 D HN 0.121 nan 8.370 nan 0.000 0.460 410 T N 1.619 116.151 114.554 -0.038 0.000 2.597 410 T HA -0.168 4.182 4.350 0.000 0.000 0.267 410 T C 1.959 176.630 174.700 -0.047 0.000 1.053 410 T CA 1.696 63.770 62.100 -0.044 0.000 1.165 410 T CB -0.261 68.574 68.868 -0.054 0.000 0.863 410 T HN 0.187 nan 8.240 nan 0.000 0.427 411 I N 1.869 122.418 120.570 -0.035 0.000 2.406 411 I HA 0.032 4.202 4.170 0.000 0.000 0.249 411 I C 3.075 179.249 176.117 0.097 0.000 1.122 411 I CA 1.018 62.335 61.300 0.029 0.000 1.431 411 I CB -1.914 36.144 38.000 0.097 0.000 1.087 411 I HN 0.204 nan 8.210 nan 0.000 0.424 412 A N 1.637 124.490 122.820 0.056 0.000 1.927 412 A HA -0.206 4.114 4.320 0.000 0.000 0.220 412 A C 2.603 180.222 177.584 0.059 0.000 1.185 412 A CA 2.538 54.610 52.037 0.058 0.000 0.639 412 A CB -0.778 18.238 19.000 0.028 0.000 0.820 412 A HN 0.462 nan 8.150 nan 0.000 0.451 413 A N -0.492 122.347 122.820 0.032 0.000 1.872 413 A HA 0.258 4.578 4.320 0.000 0.000 0.214 413 A C 2.479 180.084 177.584 0.034 0.000 1.187 413 A CA 1.853 53.903 52.037 0.022 0.000 0.614 413 A CB -1.009 17.988 19.000 -0.004 0.000 0.826 413 A HN 1.157 nan 8.150 nan 0.000 0.442 414 A N -0.225 122.601 122.820 0.010 0.000 2.067 414 A HA 0.049 4.369 4.320 0.000 0.000 0.219 414 A C 2.043 179.784 177.584 0.263 0.000 1.158 414 A CA 1.125 53.148 52.037 -0.023 0.000 0.661 414 A CB -0.620 18.150 19.000 -0.382 0.000 0.801 414 A HN 0.491 nan 8.150 nan 0.000 0.452 415 L N -0.195 121.245 121.223 0.361 0.000 1.978 415 L HA -0.204 4.136 4.340 0.000 0.000 0.218 415 L C -0.311 176.692 176.870 0.220 0.000 1.075 415 L CA 2.091 57.160 54.840 0.381 0.000 0.767 415 L CB -1.972 40.197 42.059 0.184 0.000 0.890 415 L HN 0.224 nan 8.230 nan 0.000 0.434 416 P HA -0.241 nan 4.420 nan 0.000 0.219 416 P C 1.880 179.226 177.300 0.077 0.000 1.153 416 P CA 1.656 64.800 63.100 0.074 0.000 0.865 416 P CB -0.130 31.602 31.700 0.053 0.000 0.788 417 L N -1.806 119.503 121.223 0.144 0.000 2.081 417 L HA -0.205 4.135 4.340 0.000 0.000 0.212 417 L C 2.639 179.536 176.870 0.046 0.000 1.080 417 L CA 1.320 56.230 54.840 0.116 0.000 0.754 417 L CB -1.077 41.090 42.059 0.180 0.000 0.893 417 L HN -0.053 nan 8.230 nan 0.000 0.433 418 L N -0.539 120.707 121.223 0.038 0.000 2.043 418 L HA -0.267 4.074 4.340 0.000 0.000 0.212 418 L C 2.794 179.613 176.870 -0.084 0.000 1.075 418 L CA 1.300 56.076 54.840 -0.106 0.000 0.752 418 L CB -0.827 41.124 42.059 -0.180 0.000 0.891 418 L HN 0.292 nan 8.230 nan 0.000 0.432 419 A N -0.939 121.860 122.820 -0.034 0.000 2.131 419 A HA -0.249 4.072 4.320 0.000 0.000 0.220 419 A C 2.203 179.762 177.584 -0.041 0.000 1.158 419 A CA 1.664 53.688 52.037 -0.021 0.000 0.665 419 A CB -0.347 18.647 19.000 -0.010 0.000 0.795 419 A HN 0.558 nan 8.150 nan 0.000 0.460 420 Q N -1.171 118.588 119.800 -0.068 0.000 2.259 420 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 420 Q C 1.209 177.106 176.000 -0.173 0.000 0.938 420 Q CA 0.706 56.459 55.803 -0.085 0.000 0.872 420 Q CB 0.053 28.756 28.738 -0.058 0.000 0.971 420 Q HN 0.559 nan 8.270 nan 0.000 0.494 421 D N -0.020 120.198 120.400 -0.303 0.000 2.097 421 D HA -0.081 4.559 4.640 0.000 0.000 0.195 421 D C -0.001 175.787 176.300 -0.853 0.000 0.989 421 D CA 1.297 54.892 54.000 -0.675 0.000 0.827 421 D CB 0.225 40.420 40.800 -1.007 0.000 0.966 421 D HN 0.036 nan 8.370 nan 0.000 0.456 422 F N -1.304 118.583 119.950 -0.105 0.000 2.603 422 F HA 0.378 4.905 4.527 0.001 0.000 0.317 422 F C 0.024 175.769 175.800 -0.093 0.000 1.066 422 F CA -0.966 56.967 58.000 -0.110 0.000 0.941 422 F CB 2.017 40.911 39.000 -0.176 0.000 1.291 422 F HN -0.526 nan 8.300 nan 0.000 0.472 423 T N 2.020 116.653 114.554 0.132 0.000 3.226 423 T HA 0.360 4.710 4.350 0.000 0.000 0.378 423 T C -2.561 172.152 174.700 0.022 0.000 1.380 423 T CA -1.113 61.016 62.100 0.048 0.000 1.396 423 T CB 0.342 69.223 68.868 0.023 0.000 1.044 423 T HN 0.169 nan 8.240 nan 0.000 0.586 424 P HA 0.439 nan 4.420 nan 0.000 0.275 424 P C -0.305 176.970 177.300 -0.042 0.000 1.266 424 P CA -0.901 62.170 63.100 -0.048 0.000 0.793 424 P CB 0.697 32.341 31.700 -0.093 0.000 1.074 425 L N -0.057 121.132 121.223 -0.056 0.000 2.416 425 L HA 0.456 4.796 4.340 0.000 0.000 0.262 425 L C 0.026 176.875 176.870 -0.035 0.000 1.093 425 L CA 0.170 54.980 54.840 -0.050 0.000 0.801 425 L CB 1.203 43.220 42.059 -0.071 0.000 1.191 425 L HN 0.270 nan 8.230 nan 0.000 0.459 426 S N 1.469 117.152 115.700 -0.028 0.000 2.473 426 S HA 0.717 5.187 4.470 0.000 0.000 0.307 426 S C -1.373 173.215 174.600 -0.020 0.000 1.094 426 S CA -0.615 57.576 58.200 -0.015 0.000 1.070 426 S CB 1.127 64.322 63.200 -0.009 0.000 1.019 426 S HN 0.763 nan 8.310 nan 0.000 0.480 427 D N 1.564 121.955 120.400 -0.014 0.000 2.851 427 D HA 0.116 4.756 4.640 0.000 0.000 0.339 427 D C 1.087 177.381 176.300 -0.011 0.000 1.347 427 D CA -0.724 53.266 54.000 -0.017 0.000 0.888 427 D CB -0.368 40.416 40.800 -0.026 0.000 1.431 427 D HN 0.372 nan 8.370 nan 0.000 0.509 428 M N 0.018 119.611 119.600 -0.013 0.000 2.267 428 M HA -0.042 4.438 4.480 0.000 0.000 0.263 428 M C 1.120 177.414 176.300 -0.010 0.000 1.063 428 M CA 1.488 56.780 55.300 -0.013 0.000 1.090 428 M CB -1.227 31.365 32.600 -0.013 0.000 1.392 428 M HN 0.475 nan 8.290 nan 0.000 0.422 429 R N 1.429 121.927 120.500 -0.004 0.000 2.115 429 R HA 0.451 4.791 4.340 0.000 0.000 0.226 429 R C 0.757 177.077 176.300 0.035 0.000 1.100 429 R CA 1.003 57.106 56.100 0.005 0.000 0.980 429 R CB -0.325 29.976 30.300 0.001 0.000 0.875 429 R HN 0.546 nan 8.270 nan 0.000 0.445 430 A N 0.669 123.518 122.820 0.047 0.000 2.569 430 A HA 0.303 4.624 4.320 0.000 0.000 0.292 430 A C -0.860 176.777 177.584 0.089 0.000 1.032 430 A CA -0.689 51.417 52.037 0.115 0.000 0.669 430 A CB 0.895 20.074 19.000 0.298 0.000 1.290 430 A HN 0.148 nan 8.150 nan 0.000 0.422 431 S N 1.024 116.788 115.700 0.107 0.000 2.565 431 S HA 0.546 5.016 4.470 0.000 0.000 0.276 431 S C 1.367 176.017 174.600 0.084 0.000 1.326 431 S CA 0.345 58.587 58.200 0.070 0.000 1.045 431 S CB 1.379 64.607 63.200 0.047 0.000 0.918 431 S HN 2.233 nan 8.310 nan 0.000 0.505 432 A N 4.067 126.906 122.820 0.032 0.000 1.892 432 A HA 0.015 4.336 4.320 0.000 0.000 0.218 432 A C 2.475 180.068 177.584 0.014 0.000 1.188 432 A CA 2.240 54.281 52.037 0.007 0.000 0.631 432 A CB -1.797 17.199 19.000 -0.007 0.000 0.822 432 A HN 1.532 nan 8.150 nan 0.000 0.447 433 A N -1.218 121.624 122.820 0.036 0.000 1.869 433 A HA -0.243 4.077 4.320 0.000 0.000 0.218 433 A C 2.203 179.826 177.584 0.066 0.000 1.203 433 A CA 2.081 54.144 52.037 0.043 0.000 0.638 433 A CB -1.083 17.948 19.000 0.052 0.000 0.831 433 A HN 0.905 nan 8.150 nan 0.000 0.450 434 Y N 0.154 120.436 120.300 -0.030 0.000 2.181 434 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 434 Y C 2.526 178.405 175.900 -0.036 0.000 1.146 434 Y CA 2.051 60.133 58.100 -0.030 0.000 1.164 434 Y CB -0.430 38.012 38.460 -0.030 0.000 0.982 434 Y HN 0.295 nan 8.280 nan 0.000 0.515 435 R N -0.604 119.810 120.500 -0.145 0.000 2.083 435 R HA -0.232 4.108 4.340 0.000 0.000 0.237 435 R C 2.278 178.435 176.300 -0.237 0.000 1.137 435 R CA 1.912 57.867 56.100 -0.241 0.000 0.951 435 R CB -0.385 29.840 30.300 -0.126 0.000 0.851 435 R HN 0.437 nan 8.270 nan 0.000 0.434 436 M N 1.213 120.719 119.600 -0.157 0.000 2.084 436 M HA -0.252 4.228 4.480 0.000 0.000 0.259 436 M C 1.909 178.123 176.300 -0.142 0.000 1.072 436 M CA 1.928 57.144 55.300 -0.140 0.000 1.107 436 M CB -0.903 31.653 32.600 -0.073 0.000 1.299 436 M HN 0.131 nan 8.290 nan 0.000 0.413 437 N N -0.111 118.527 118.700 -0.103 0.000 2.069 437 N HA -0.226 4.514 4.740 0.000 0.000 0.196 437 N C 1.529 176.967 175.510 -0.120 0.000 1.024 437 N CA 2.416 55.421 53.050 -0.075 0.000 0.869 437 N CB -0.278 38.208 38.487 -0.002 0.000 1.035 437 N HN 0.534 nan 8.380 nan 0.000 0.434 438 A N 0.457 123.125 122.820 -0.254 0.000 1.968 438 A HA 0.174 4.494 4.320 0.000 0.000 0.217 438 A C 2.439 179.960 177.584 -0.105 0.000 1.169 438 A CA 1.550 53.435 52.037 -0.253 0.000 0.638 438 A CB -0.718 17.962 19.000 -0.533 0.000 0.812 438 A HN 0.496 nan 8.150 nan 0.000 0.446 439 A N -0.289 122.470 122.820 -0.101 0.000 1.908 439 A HA -0.247 4.073 4.320 0.000 0.000 0.218 439 A C 2.122 179.723 177.584 0.028 0.000 1.181 439 A CA 1.791 53.840 52.037 0.020 0.000 0.627 439 A CB -0.564 18.221 19.000 -0.358 0.000 0.818 439 A HN 0.651 nan 8.150 nan 0.000 0.445 440 Q N -0.800 118.953 119.800 -0.078 0.000 2.083 440 Q HA 0.014 4.355 4.340 0.000 0.000 0.198 440 Q C 2.392 178.391 176.000 -0.002 0.000 0.969 440 Q CA 1.113 56.876 55.803 -0.067 0.000 0.838 440 Q CB -0.392 28.314 28.738 -0.054 0.000 0.900 440 Q HN 0.667 nan 8.270 nan 0.000 0.436 441 A N 0.815 123.628 122.820 -0.011 0.000 1.986 441 A HA -0.222 4.099 4.320 0.000 0.000 0.220 441 A C 2.012 179.595 177.584 -0.003 0.000 1.171 441 A CA 1.502 53.534 52.037 -0.008 0.000 0.640 441 A CB -0.506 18.477 19.000 -0.030 0.000 0.811 441 A HN 0.320 nan 8.150 nan 0.000 0.451 442 M N -0.874 118.745 119.600 0.032 0.000 2.229 442 M HA -0.085 4.395 4.480 0.000 0.000 0.264 442 M C 2.457 178.863 176.300 0.178 0.000 1.063 442 M CA 1.200 56.538 55.300 0.063 0.000 1.114 442 M CB -0.270 32.444 32.600 0.189 0.000 1.387 442 M HN 0.485 nan 8.290 nan 0.000 0.420 443 A N 0.479 123.399 122.820 0.167 0.000 1.873 443 A HA -0.098 4.223 4.320 0.000 0.000 0.215 443 A C 2.056 179.768 177.584 0.214 0.000 1.186 443 A CA 1.224 53.396 52.037 0.224 0.000 0.616 443 A CB -0.890 18.238 19.000 0.212 0.000 0.823 443 A HN 0.440 nan 8.150 nan 0.000 0.442 444 L N -0.937 120.363 121.223 0.127 0.000 2.131 444 L HA -0.193 4.147 4.340 0.000 0.000 0.210 444 L C 2.776 179.687 176.870 0.069 0.000 1.092 444 L CA 1.706 56.594 54.840 0.079 0.000 0.759 444 L CB -0.564 41.521 42.059 0.044 0.000 0.903 444 L HN 0.519 nan 8.230 nan 0.000 0.435 445 R N -0.279 120.253 120.500 0.052 0.000 2.070 445 R HA -0.248 4.092 4.340 0.000 0.000 0.232 445 R C 2.495 178.877 176.300 0.137 0.000 1.138 445 R CA 1.819 57.913 56.100 -0.009 0.000 0.936 445 R CB -0.648 29.495 30.300 -0.263 0.000 0.839 445 R HN 0.166 nan 8.270 nan 0.000 0.429 446 Y N 1.071 121.482 120.300 0.184 0.000 2.062 446 Y HA -0.343 4.207 4.550 0.000 0.000 0.276 446 Y C 2.131 178.179 175.900 0.247 0.000 1.189 446 Y CA 2.321 60.603 58.100 0.303 0.000 1.130 446 Y CB -0.356 38.302 38.460 0.330 0.000 0.959 446 Y HN -0.060 nan 8.280 nan 0.000 0.499 447 V N 0.482 120.587 119.914 0.318 0.000 2.287 447 V HA -0.351 3.770 4.120 0.000 0.000 0.248 447 V C 2.322 178.452 176.094 0.059 0.000 1.053 447 V CA 2.416 64.752 62.300 0.061 0.000 1.027 447 V CB -0.735 30.982 31.823 -0.178 0.000 0.646 447 V HN 0.360 nan 8.190 nan 0.000 0.447 448 R N -0.193 120.335 120.500 0.047 0.000 2.081 448 R HA -0.181 4.159 4.340 0.000 0.000 0.235 448 R C 2.415 178.736 176.300 0.034 0.000 1.131 448 R CA 1.732 57.849 56.100 0.029 0.000 0.960 448 R CB -0.342 29.967 30.300 0.015 0.000 0.856 448 R HN 0.623 nan 8.270 nan 0.000 0.436 449 E N 0.981 121.202 120.200 0.035 0.000 2.031 449 E HA -0.138 4.212 4.350 0.000 0.000 0.193 449 E C 1.604 178.206 176.600 0.004 0.000 0.994 449 E CA 0.863 57.274 56.400 0.019 0.000 0.800 449 E CB 0.041 29.766 29.700 0.040 0.000 0.752 449 E HN 0.220 nan 8.360 nan 0.000 0.447 450 L N 0.943 122.164 121.223 -0.004 0.000 2.721 450 L HA -0.062 4.278 4.340 0.000 0.000 0.241 450 L C 1.121 178.067 176.870 0.127 0.000 1.168 450 L CA 0.862 55.726 54.840 0.041 0.000 0.866 450 L CB -0.346 41.776 42.059 0.106 0.000 0.996 450 L HN 0.183 nan 8.230 nan 0.000 0.451 451 S N -3.018 112.739 115.700 0.095 0.000 2.952 451 S HA 0.356 4.826 4.470 0.000 0.000 0.251 451 S C 1.056 175.684 174.600 0.047 0.000 1.021 451 S CA 0.151 58.404 58.200 0.089 0.000 1.067 451 S CB 1.043 64.299 63.200 0.094 0.000 1.002 451 S HN 0.399 nan 8.310 nan 0.000 0.574 452 G N 1.232 110.051 108.800 0.032 0.000 2.143 452 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 452 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 452 G C -0.199 174.710 174.900 0.015 0.000 0.981 452 G CA 0.248 45.359 45.100 0.019 0.000 0.665 452 G HN 0.703 nan 8.290 nan 0.000 0.528 453 E N 0.482 120.692 120.200 0.017 0.000 2.313 453 E HA 0.635 4.985 4.350 0.000 0.000 0.272 453 E C 0.877 177.482 176.600 0.008 0.000 1.038 453 E CA -0.148 56.259 56.400 0.012 0.000 0.863 453 E CB 0.750 30.458 29.700 0.012 0.000 1.060 453 E HN 0.716 nan 8.360 nan 0.000 0.402 454 A N 3.163 125.986 122.820 0.005 0.000 2.492 454 A HA 0.238 4.558 4.320 0.000 0.000 0.254 454 A C 0.252 177.836 177.584 -0.000 0.000 1.091 454 A CA -0.217 51.821 52.037 0.002 0.000 0.768 454 A CB 0.592 19.593 19.000 0.002 0.000 1.028 454 A HN 0.513 nan 8.150 nan 0.000 0.498 455 V N 1.560 121.472 119.914 -0.003 0.000 3.264 455 V HA 0.306 4.426 4.120 0.000 0.000 0.262 455 V C 0.789 176.872 176.094 -0.019 0.000 1.616 455 V CA 0.857 63.148 62.300 -0.015 0.000 1.033 455 V CB 0.126 31.939 31.823 -0.016 0.000 0.865 455 V HN 1.117 nan 8.190 nan 0.000 0.420 456 A N 0.303 123.119 122.820 -0.006 0.000 2.311 456 A HA 0.616 4.936 4.320 0.000 0.000 0.306 456 A C 0.878 178.451 177.584 -0.018 0.000 1.189 456 A CA 0.026 52.060 52.037 -0.005 0.000 0.791 456 A CB 1.554 20.557 19.000 0.006 0.000 1.172 456 A HN 0.195 nan 8.150 nan 0.000 0.481 457 V N 2.958 122.868 119.914 -0.005 0.000 2.332 457 V HA -0.269 3.851 4.120 0.000 0.000 0.248 457 V C 2.186 178.215 176.094 -0.108 0.000 1.055 457 V CA 1.985 64.278 62.300 -0.013 0.000 1.038 457 V CB -1.380 30.494 31.823 0.085 0.000 0.651 457 V HN 0.839 nan 8.190 nan 0.000 0.450 458 L N -0.034 121.056 121.223 -0.221 0.000 2.127 458 L HA -0.178 4.162 4.340 0.000 0.000 0.211 458 L C 2.568 179.341 176.870 -0.162 0.000 1.089 458 L CA 1.767 56.422 54.840 -0.309 0.000 0.757 458 L CB -0.600 41.225 42.059 -0.390 0.000 0.899 458 L HN 0.433 nan 8.230 nan 0.000 0.434 459 E N -0.742 119.399 120.200 -0.098 0.000 2.502 459 E HA 0.012 4.362 4.350 0.000 0.000 0.194 459 E C 0.262 176.835 176.600 -0.045 0.000 1.062 459 E CA -0.234 56.130 56.400 -0.061 0.000 0.867 459 E CB 0.366 30.044 29.700 -0.037 0.000 0.888 459 E HN 0.172 nan 8.360 nan 0.000 0.510 460 V N 2.498 122.384 119.914 -0.047 0.000 2.555 460 V HA -0.001 4.120 4.120 0.000 0.000 0.286 460 V C 0.375 176.454 176.094 -0.025 0.000 1.044 460 V CA 0.086 62.370 62.300 -0.027 0.000 1.026 460 V CB 0.897 32.710 31.823 -0.017 0.000 0.981 460 V HN 0.252 nan 8.190 nan 0.000 0.480 461 M N 6.931 126.521 119.600 -0.016 0.000 2.120 461 M HA 0.361 4.841 4.480 0.000 0.000 0.354 461 M C -1.276 175.021 176.300 -0.004 0.000 1.287 461 M CA -2.084 53.209 55.300 -0.012 0.000 1.103 461 M CB 0.300 32.895 32.600 -0.009 0.000 1.623 461 M HN 0.574 nan 8.290 nan 0.000 0.471 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.103 63.100 0.005 0.000 0.800 462 P CB 0.000 31.704 31.700 0.007 0.000 0.726