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 3lwp_1_A DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRXXXXXXXX XXLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKLW 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.023 176.300 -0.462 0.000 0.893 11 R CA 0.000 55.558 56.100 -0.904 0.000 0.921 11 R CB 0.000 30.051 30.300 -0.415 0.000 0.687 12 I N 1.814 122.215 120.570 -0.282 0.000 2.321 12 I HA 0.362 4.533 4.170 0.001 0.000 0.291 12 I C -0.277 175.827 176.117 -0.020 0.000 0.998 12 I CA -1.301 59.944 61.300 -0.091 0.000 1.227 12 I CB 0.957 38.921 38.000 -0.059 0.000 1.368 12 I HN -0.003 nan 8.210 nan 0.000 0.466 13 L N 9.446 130.621 121.223 -0.080 0.000 2.334 13 L HA 0.536 4.876 4.340 0.001 0.000 0.272 13 L C -1.435 175.285 176.870 -0.250 0.000 1.020 13 L CA -1.882 52.805 54.840 -0.256 0.000 0.812 13 L CB 1.109 43.068 42.059 -0.167 0.000 1.264 13 L HN 0.255 nan 8.230 nan 0.000 0.439 14 P HA -0.147 nan 4.420 nan 0.000 0.218 14 P C 1.132 178.379 177.300 -0.088 0.000 1.146 14 P CA 1.467 64.463 63.100 -0.172 0.000 0.813 14 P CB 0.267 31.880 31.700 -0.146 0.000 0.778 15 A N -0.229 122.544 122.820 -0.078 0.000 2.019 15 A HA -0.203 4.117 4.320 0.001 0.000 0.219 15 A C 1.883 179.451 177.584 -0.025 0.000 1.164 15 A CA 1.728 53.758 52.037 -0.011 0.000 0.644 15 A CB -1.098 17.894 19.000 -0.013 0.000 0.805 15 A HN 0.119 nan 8.150 nan 0.000 0.449 16 D N 0.097 120.465 120.400 -0.054 0.000 2.317 16 D HA 0.023 4.663 4.640 0.001 0.000 0.211 16 D C 1.048 177.323 176.300 -0.043 0.000 0.966 16 D CA 0.363 54.335 54.000 -0.046 0.000 0.876 16 D CB -0.431 40.337 40.800 -0.053 0.000 0.927 16 D HN 0.736 nan 8.370 nan 0.000 0.519 17 I N -0.434 120.108 120.570 -0.047 0.000 2.845 17 I HA -0.060 4.111 4.170 0.001 0.000 0.296 17 I C -0.001 176.086 176.117 -0.050 0.000 1.216 17 I CA 0.033 61.307 61.300 -0.044 0.000 1.438 17 I CB 0.303 38.277 38.000 -0.043 0.000 1.342 17 I HN -0.372 nan 8.210 nan 0.000 0.577 18 K N 6.430 126.807 120.400 -0.038 0.000 2.249 18 K HA 0.486 4.806 4.320 0.001 0.000 0.280 18 K C -0.470 176.101 176.600 -0.048 0.000 1.033 18 K CA -0.502 55.764 56.287 -0.034 0.000 0.946 18 K CB 1.059 33.552 32.500 -0.012 0.000 1.005 18 K HN 0.612 nan 8.250 nan 0.000 0.469 19 R N 1.494 121.951 120.500 -0.071 0.000 2.787 19 R HA 0.267 4.607 4.340 0.001 0.000 0.271 19 R C -0.558 175.792 176.300 0.084 0.000 0.993 19 R CA -0.838 55.215 56.100 -0.079 0.000 0.993 19 R CB 1.556 31.589 30.300 -0.445 0.000 1.155 19 R HN 0.570 nan 8.270 nan 0.000 0.486 20 E N 1.193 121.474 120.200 0.136 0.000 2.166 20 E HA 0.226 4.577 4.350 0.001 0.000 0.275 20 E C -0.811 175.929 176.600 0.234 0.000 0.941 20 E CA -0.750 55.739 56.400 0.148 0.000 0.784 20 E CB 2.256 32.005 29.700 0.082 0.000 1.115 20 E HN 0.133 nan 8.360 nan 0.000 0.399 21 V N 4.862 124.869 119.914 0.155 0.000 2.389 21 V HA 0.113 4.233 4.120 0.001 0.000 0.264 21 V C 0.147 176.255 176.094 0.022 0.000 1.049 21 V CA -0.303 62.035 62.300 0.063 0.000 0.932 21 V CB -0.152 31.607 31.823 -0.107 0.000 1.011 21 V HN 0.490 nan 8.190 nan 0.000 0.475 22 L N 6.007 127.260 121.223 0.050 0.000 2.290 22 L HA 0.460 4.801 4.340 0.001 0.000 0.284 22 L C -0.110 176.765 176.870 0.007 0.000 1.078 22 L CA -0.395 54.463 54.840 0.030 0.000 0.815 22 L CB 0.877 42.966 42.059 0.051 0.000 1.162 22 L HN 0.392 nan 8.230 nan 0.000 0.435 23 I N 3.699 124.261 120.570 -0.014 0.000 2.325 23 I HA 0.114 4.284 4.170 0.001 0.000 0.291 23 I C 0.854 176.970 176.117 -0.001 0.000 1.019 23 I CA 0.180 61.465 61.300 -0.026 0.000 1.302 23 I CB 1.477 39.452 38.000 -0.042 0.000 1.401 23 I HN 0.786 nan 8.210 nan 0.000 0.485 24 K N 3.453 123.859 120.400 0.010 0.000 2.214 24 K HA 0.014 4.335 4.320 0.001 0.000 0.201 24 K C 0.115 176.724 176.600 0.014 0.000 1.049 24 K CA 0.572 56.870 56.287 0.019 0.000 0.978 24 K CB 0.516 33.036 32.500 0.033 0.000 0.842 24 K HN 0.524 nan 8.250 nan 0.000 0.474 25 D N 1.163 121.570 120.400 0.013 0.000 2.404 25 D HA 0.068 4.708 4.640 0.001 0.000 0.267 25 D C -0.149 176.152 176.300 0.001 0.000 1.194 25 D CA -0.094 53.914 54.000 0.012 0.000 0.910 25 D CB 1.246 42.061 40.800 0.025 0.000 1.090 25 D HN 0.054 nan 8.370 nan 0.000 0.511 26 E N 1.192 121.388 120.200 -0.006 0.000 2.233 26 E HA -0.188 4.162 4.350 0.001 0.000 0.199 26 E C 1.085 177.678 176.600 -0.012 0.000 1.004 26 E CA 1.122 57.513 56.400 -0.015 0.000 0.819 26 E CB -0.011 29.681 29.700 -0.013 0.000 0.738 26 E HN 0.369 nan 8.360 nan 0.000 0.478 27 N N 0.356 119.055 118.700 -0.001 0.000 2.422 27 N HA 0.108 4.849 4.740 0.001 0.000 0.181 27 N C 0.075 175.590 175.510 0.009 0.000 1.080 27 N CA 0.640 53.691 53.050 0.002 0.000 0.893 27 N CB 0.108 38.599 38.487 0.007 0.000 0.973 27 N HN 0.157 nan 8.380 nan 0.000 0.456 28 A N 1.570 124.399 122.820 0.015 0.000 2.540 28 A HA 0.119 4.439 4.320 0.001 0.000 0.239 28 A C 0.292 177.889 177.584 0.022 0.000 1.061 28 A CA 0.373 52.428 52.037 0.030 0.000 0.758 28 A CB 0.149 19.173 19.000 0.039 0.000 0.991 28 A HN 0.264 nan 8.150 nan 0.000 0.502 29 E N 0.554 120.777 120.200 0.037 0.000 2.433 29 E HA 0.593 4.943 4.350 0.001 0.000 0.273 29 E C -0.957 175.679 176.600 0.059 0.000 0.950 29 E CA -0.896 55.519 56.400 0.026 0.000 0.796 29 E CB 1.754 31.455 29.700 0.003 0.000 1.330 29 E HN 0.472 nan 8.360 nan 0.000 0.455 30 T N 0.300 114.883 114.554 0.048 0.000 2.855 30 T HA 0.232 4.582 4.350 0.001 0.000 0.281 30 T C -0.774 173.921 174.700 -0.008 0.000 1.007 30 T CA -0.682 61.472 62.100 0.090 0.000 1.009 30 T CB 0.642 69.585 68.868 0.125 0.000 0.983 30 T HN 0.516 nan 8.240 nan 0.000 0.455 31 N N 4.613 123.282 118.700 -0.053 0.000 2.401 31 N HA 0.234 4.975 4.740 0.001 0.000 0.255 31 N C -1.800 173.503 175.510 -0.345 0.000 1.110 31 N CA -1.952 50.890 53.050 -0.347 0.000 0.949 31 N CB 1.079 39.031 38.487 -0.891 0.000 1.110 31 N HN 0.330 nan 8.380 nan 0.000 0.490 32 P HA -0.039 nan 4.420 nan 0.000 0.236 32 P C -0.221 176.883 177.300 -0.327 0.000 1.172 32 P CA 0.719 63.676 63.100 -0.238 0.000 0.759 32 P CB 0.277 31.866 31.700 -0.185 0.000 0.843 33 D N -2.448 117.651 120.400 -0.501 0.000 2.354 33 D HA 0.002 4.643 4.640 0.001 0.000 0.209 33 D C 0.221 176.254 176.300 -0.446 0.000 1.015 33 D CA 0.493 54.191 54.000 -0.504 0.000 0.867 33 D CB 0.082 40.528 40.800 -0.590 0.000 0.933 33 D HN 0.159 nan 8.370 nan 0.000 0.520 34 W N 1.199 122.243 121.300 -0.427 0.000 2.551 34 W HA 0.535 5.195 4.660 0.001 0.000 0.330 34 W C 1.035 177.068 176.519 -0.810 0.000 1.063 34 W CA -0.933 56.007 57.345 -0.675 0.000 1.222 34 W CB 0.601 29.532 29.460 -0.881 0.000 1.349 34 W HN 0.000 nan 8.180 nan 0.000 0.536 35 G N 1.426 109.879 108.800 -0.579 0.000 2.829 35 G HA2 -0.175 3.786 3.960 0.001 0.000 0.628 35 G HA3 -0.175 3.786 3.960 0.001 0.000 0.628 35 G C -1.646 172.752 174.900 -0.838 0.000 1.412 35 G CA -0.969 43.910 45.100 -0.367 0.000 0.864 35 G HN 0.311 nan 8.290 nan 0.000 0.544 36 F N 1.423 121.025 119.950 -0.580 0.000 2.532 36 F HA 0.456 4.983 4.527 0.000 0.000 0.365 36 F C -1.605 174.050 175.800 -0.241 0.000 1.112 36 F CA -1.731 55.961 58.000 -0.513 0.000 1.082 36 F CB 2.217 40.733 39.000 -0.807 0.000 1.319 36 F HN 0.326 nan 8.300 nan 0.000 0.457 37 P HA 0.067 nan 4.420 nan 0.000 0.268 37 P C -2.197 175.151 177.300 0.080 0.000 1.205 37 P CA -0.975 62.176 63.100 0.086 0.000 0.771 37 P CB 0.915 32.647 31.700 0.052 0.000 0.858 38 P HA -0.237 nan 4.420 nan 0.000 0.224 38 P C 0.831 178.157 177.300 0.043 0.000 1.153 38 P CA 1.893 65.062 63.100 0.116 0.000 0.947 38 P CB -0.099 31.669 31.700 0.114 0.000 0.790 39 E N -1.243 118.959 120.200 0.004 0.000 2.304 39 E HA 0.029 4.380 4.350 0.001 0.000 0.212 39 E C 1.002 177.579 176.600 -0.037 0.000 1.185 39 E CA 0.181 56.551 56.400 -0.050 0.000 1.326 39 E CB -0.302 29.367 29.700 -0.052 0.000 1.283 39 E HN 0.369 nan 8.360 nan 0.000 0.440 40 K N 0.356 120.752 120.400 -0.007 0.000 2.554 40 K HA 0.151 4.471 4.320 0.001 0.000 0.211 40 K C 0.143 176.784 176.600 0.070 0.000 1.226 40 K CA -0.242 56.056 56.287 0.017 0.000 1.025 40 K CB 0.752 33.255 32.500 0.005 0.000 1.021 40 K HN -0.102 nan 8.250 nan 0.000 0.600 41 R N 2.662 123.176 120.500 0.023 0.000 2.267 41 R HA 0.206 4.546 4.340 0.001 0.000 0.319 41 R C -2.452 173.831 176.300 -0.029 0.000 1.067 41 R CA -1.809 54.287 56.100 -0.007 0.000 0.936 41 R CB 0.763 31.095 30.300 0.054 0.000 1.006 41 R HN 0.092 nan 8.270 nan 0.000 0.452 42 P HA -0.054 nan 4.420 nan 0.000 0.268 42 P C 0.725 178.042 177.300 0.029 0.000 1.205 42 P CA -0.175 62.924 63.100 -0.001 0.000 0.771 42 P CB 0.522 32.228 31.700 0.010 0.000 0.858 43 I N 2.660 123.234 120.570 0.005 0.000 2.181 43 I HA -0.343 3.827 4.170 0.001 0.000 0.247 43 I C 1.664 177.831 176.117 0.084 0.000 1.081 43 I CA 2.040 63.321 61.300 -0.031 0.000 1.340 43 I CB -0.447 37.416 38.000 -0.228 0.000 1.036 43 I HN 0.381 nan 8.210 nan 0.000 0.417 44 E N -0.417 119.879 120.200 0.159 0.000 2.077 44 E HA -0.242 4.108 4.350 0.001 0.000 0.193 44 E C 2.242 178.964 176.600 0.203 0.000 0.989 44 E CA 1.670 58.203 56.400 0.221 0.000 0.800 44 E CB -0.433 29.407 29.700 0.233 0.000 0.746 44 E HN 0.557 nan 8.360 nan 0.000 0.452 45 M N -0.174 119.533 119.600 0.178 0.000 2.229 45 M HA -0.174 4.306 4.480 0.001 0.000 0.264 45 M C 2.182 178.695 176.300 0.355 0.000 1.063 45 M CA 1.467 56.914 55.300 0.246 0.000 1.114 45 M CB -0.090 32.546 32.600 0.060 0.000 1.387 45 M HN 0.275 nan 8.290 nan 0.000 0.420 46 H N 0.237 119.386 119.070 0.131 0.000 2.353 46 H HA -0.136 4.420 4.556 0.001 0.000 0.300 46 H C 1.892 177.289 175.328 0.114 0.000 1.090 46 H CA 1.977 58.089 56.048 0.106 0.000 1.327 46 H CB 0.053 29.811 29.762 -0.007 0.000 1.383 46 H HN 0.408 nan 8.280 nan 0.000 0.508 47 I N 0.982 121.600 120.570 0.081 0.000 2.142 47 I HA -0.300 3.870 4.170 0.001 0.000 0.240 47 I C 2.635 178.764 176.117 0.020 0.000 1.078 47 I CA 0.995 62.312 61.300 0.027 0.000 1.343 47 I CB -0.361 37.734 38.000 0.159 0.000 1.046 47 I HN 0.275 nan 8.210 nan 0.000 0.405 48 Q N 0.140 119.978 119.800 0.064 0.000 2.268 48 Q HA -0.186 4.155 4.340 0.001 0.000 0.210 48 Q C 0.864 176.617 176.000 -0.411 0.000 0.988 48 Q CA 1.768 57.493 55.803 -0.130 0.000 0.883 48 Q CB -0.224 28.476 28.738 -0.064 0.000 0.911 48 Q HN 0.529 nan 8.270 nan 0.000 0.430 49 F N -0.843 119.128 119.950 0.036 0.000 2.841 49 F HA 0.398 4.925 4.527 0.000 0.000 0.358 49 F C 0.831 176.600 175.800 -0.053 0.000 1.261 49 F CA -0.536 57.485 58.000 0.034 0.000 1.233 49 F CB 0.893 39.967 39.000 0.124 0.000 1.008 49 F HN -0.194 nan 8.300 nan 0.000 0.507 50 G N 0.220 109.005 108.800 -0.025 0.000 2.441 50 G HA2 0.658 4.618 3.960 0.001 0.000 0.334 50 G HA3 0.658 4.618 3.960 0.001 0.000 0.334 50 G C -1.441 173.416 174.900 -0.072 0.000 1.161 50 G CA -0.684 44.334 45.100 -0.137 0.000 0.935 50 G HN -0.072 nan 8.290 nan 0.000 0.488 51 V N 1.380 121.263 119.914 -0.052 0.000 2.686 51 V HA 0.419 4.539 4.120 0.001 0.000 0.306 51 V C -0.403 175.688 176.094 -0.006 0.000 1.065 51 V CA -0.561 61.738 62.300 -0.002 0.000 0.894 51 V CB 1.783 33.684 31.823 0.130 0.000 1.004 51 V HN 0.634 nan 8.190 nan 0.000 0.424 52 I N 3.371 123.903 120.570 -0.063 0.000 2.359 52 I HA 0.389 4.559 4.170 0.001 0.000 0.294 52 I C 0.458 176.510 176.117 -0.110 0.000 0.987 52 I CA -0.277 60.992 61.300 -0.051 0.000 1.225 52 I CB 1.377 39.346 38.000 -0.050 0.000 1.366 52 I HN 0.658 nan 8.210 nan 0.000 0.466 53 N N 6.615 125.313 118.700 -0.003 0.000 3.034 53 N HA 0.203 4.943 4.740 0.001 0.000 0.265 53 N C -0.840 174.657 175.510 -0.022 0.000 1.166 53 N CA -0.594 52.449 53.050 -0.012 0.000 1.081 53 N CB 0.445 39.081 38.487 0.248 0.000 1.378 53 N HN 0.397 nan 8.380 nan 0.000 0.520 54 L N 2.321 123.495 121.223 -0.081 0.000 2.331 54 L HA 0.198 4.538 4.340 0.001 0.000 0.278 54 L C -0.069 176.783 176.870 -0.029 0.000 1.106 54 L CA -0.124 54.694 54.840 -0.037 0.000 0.824 54 L CB 0.958 42.991 42.059 -0.044 0.000 1.142 54 L HN 0.278 nan 8.230 nan 0.000 0.443 55 D N 5.000 125.402 120.400 0.003 0.000 2.435 55 D HA 0.041 4.682 4.640 0.001 0.000 0.230 55 D C -0.125 176.184 176.300 0.014 0.000 1.215 55 D CA -0.111 53.895 54.000 0.008 0.000 0.947 55 D CB 0.211 41.028 40.800 0.028 0.000 1.048 55 D HN 0.480 nan 8.370 nan 0.000 0.512 56 K N 4.506 124.899 120.400 -0.011 0.000 2.451 56 K HA 0.156 4.476 4.320 0.001 0.000 0.280 56 K C -2.327 174.284 176.600 0.018 0.000 1.020 56 K CA -1.044 55.237 56.287 -0.010 0.000 1.008 56 K CB 0.657 33.124 32.500 -0.056 0.000 0.917 56 K HN 0.194 nan 8.250 nan 0.000 0.478 57 P HA 0.203 nan 4.420 nan 0.000 0.276 57 P C -2.699 174.627 177.300 0.042 0.000 1.244 57 P CA -1.945 61.196 63.100 0.067 0.000 0.801 57 P CB 0.280 32.053 31.700 0.123 0.000 1.006 58 P HA 0.160 nan 4.420 nan 0.000 0.271 58 P C 0.549 177.873 177.300 0.040 0.000 1.216 58 P CA 0.745 63.861 63.100 0.025 0.000 0.771 58 P CB 0.559 32.274 31.700 0.025 0.000 0.864 59 G N 3.880 112.694 108.800 0.023 0.000 2.650 59 G HA2 -0.074 3.887 3.960 0.001 0.000 0.193 59 G HA3 -0.074 3.887 3.960 0.001 0.000 0.193 59 G C -2.585 172.326 174.900 0.019 0.000 2.403 59 G CA -0.389 44.735 45.100 0.040 0.000 1.493 59 G HN 0.561 nan 8.290 nan 0.000 0.459 60 P HA 0.373 nan 4.420 nan 0.000 0.274 60 P C 0.419 177.620 177.300 -0.165 0.000 1.237 60 P CA 0.905 63.958 63.100 -0.079 0.000 0.793 60 P CB 0.747 32.331 31.700 -0.193 0.000 0.977 61 T N -1.703 112.724 114.554 -0.213 0.000 2.813 61 T HA 0.096 4.446 4.350 0.001 0.000 0.297 61 T C 1.449 175.983 174.700 -0.277 0.000 1.036 61 T CA -0.265 61.693 62.100 -0.236 0.000 1.044 61 T CB -0.169 68.548 68.868 -0.251 0.000 0.993 61 T HN 0.271 nan 8.240 nan 0.000 0.535 62 S N 0.404 115.931 115.700 -0.290 0.000 2.359 62 S HA -0.157 4.313 4.470 0.001 0.000 0.224 62 S C 1.788 176.362 174.600 -0.044 0.000 1.035 62 S CA 1.577 59.594 58.200 -0.304 0.000 1.018 62 S CB -0.836 61.997 63.200 -0.611 0.000 0.876 62 S HN 0.865 nan 8.310 nan 0.000 0.448 63 H N 0.766 119.816 119.070 -0.033 0.000 2.352 63 H HA -0.063 4.493 4.556 0.000 0.000 0.299 63 H C 2.343 177.553 175.328 -0.195 0.000 1.097 63 H CA 1.256 57.300 56.048 -0.008 0.000 1.311 63 H CB -0.049 29.706 29.762 -0.012 0.000 1.377 63 H HN 0.465 nan 8.280 nan 0.000 0.504 64 E N 0.458 120.520 120.200 -0.230 0.000 2.072 64 E HA -0.127 4.223 4.350 0.001 0.000 0.191 64 E C 2.423 178.393 176.600 -1.050 0.000 0.985 64 E CA 0.862 56.912 56.400 -0.582 0.000 0.801 64 E CB 0.058 29.372 29.700 -0.644 0.000 0.750 64 E HN 0.151 nan 8.360 nan 0.000 0.452 65 V N 0.731 120.123 119.914 -0.870 0.000 2.324 65 V HA -0.257 3.863 4.120 0.001 0.000 0.250 65 V C 2.219 178.155 176.094 -0.263 0.000 1.060 65 V CA 1.470 63.376 62.300 -0.656 0.000 1.042 65 V CB -0.204 31.430 31.823 -0.314 0.000 0.650 65 V HN 0.160 nan 8.190 nan 0.000 0.450 66 V N -0.188 119.632 119.914 -0.157 0.000 2.453 66 V HA -0.150 3.970 4.120 0.001 0.000 0.247 66 V C 2.587 178.655 176.094 -0.045 0.000 1.048 66 V CA 1.617 63.891 62.300 -0.043 0.000 1.049 66 V CB -0.886 30.947 31.823 0.017 0.000 0.672 66 V HN 0.564 nan 8.190 nan 0.000 0.457 67 A N -0.495 122.265 122.820 -0.099 0.000 1.933 67 A HA -0.193 4.127 4.320 0.001 0.000 0.218 67 A C 1.927 179.593 177.584 0.137 0.000 1.175 67 A CA 1.618 53.646 52.037 -0.016 0.000 0.628 67 A CB -0.610 18.370 19.000 -0.033 0.000 0.814 67 A HN 0.625 nan 8.150 nan 0.000 0.444 68 W N 0.153 121.441 121.300 -0.020 0.000 2.332 68 W HA -0.141 4.520 4.660 0.002 0.000 0.321 68 W C 2.179 178.660 176.519 -0.063 0.000 1.219 68 W CA 0.528 57.850 57.345 -0.039 0.000 1.277 68 W CB -1.530 27.904 29.460 -0.042 0.000 1.161 68 W HN 0.276 nan 8.180 nan 0.000 0.476 69 I N 0.584 121.266 120.570 0.187 0.000 2.145 69 I HA -0.407 3.763 4.170 0.001 0.000 0.244 69 I C 2.389 178.504 176.117 -0.003 0.000 1.075 69 I CA 1.812 63.143 61.300 0.051 0.000 1.332 69 I CB -0.663 37.358 38.000 0.035 0.000 1.033 69 I HN 0.022 nan 8.210 nan 0.000 0.410 70 K N 0.962 121.371 120.400 0.015 0.000 2.057 70 K HA -0.227 4.093 4.320 0.001 0.000 0.207 70 K C 2.124 178.720 176.600 -0.008 0.000 1.049 70 K CA 1.795 58.079 56.287 -0.005 0.000 0.931 70 K CB -0.243 32.255 32.500 -0.003 0.000 0.714 70 K HN 0.417 nan 8.250 nan 0.000 0.440 71 K N 1.224 121.639 120.400 0.026 0.000 2.103 71 K HA -0.074 4.246 4.320 0.001 0.000 0.204 71 K C 1.837 178.420 176.600 -0.028 0.000 1.052 71 K CA 1.320 57.618 56.287 0.018 0.000 0.945 71 K CB -0.125 32.408 32.500 0.054 0.000 0.722 71 K HN 0.027 nan 8.250 nan 0.000 0.443 72 I N 0.946 121.476 120.570 -0.067 0.000 2.876 72 I HA -0.066 4.105 4.170 0.001 0.000 0.264 72 I C 1.602 177.467 176.117 -0.420 0.000 1.204 72 I CA 0.570 61.774 61.300 -0.160 0.000 1.485 72 I CB 0.139 38.047 38.000 -0.154 0.000 1.103 72 I HN 0.156 nan 8.210 nan 0.000 0.446 73 L N 0.178 121.157 121.223 -0.405 0.000 2.640 73 L HA 0.217 4.557 4.340 0.001 0.000 0.230 73 L C -0.045 176.704 176.870 -0.203 0.000 1.123 73 L CA -0.016 54.452 54.840 -0.620 0.000 0.900 73 L CB -0.163 41.674 42.059 -0.371 0.000 1.146 73 L HN 0.287 nan 8.230 nan 0.000 0.484 74 N N 1.635 120.279 118.700 -0.093 0.000 2.708 74 N HA -0.153 4.588 4.740 0.001 0.000 0.255 74 N C -0.661 174.862 175.510 0.021 0.000 1.046 74 N CA 0.800 53.851 53.050 0.001 0.000 0.715 74 N CB -1.457 37.062 38.487 0.053 0.000 0.895 74 N HN 0.312 nan 8.380 nan 0.000 0.545 75 L N 0.034 121.258 121.223 0.002 0.000 2.331 75 L HA 0.304 4.645 4.340 0.001 0.000 0.275 75 L C 1.753 178.623 176.870 -0.001 0.000 1.022 75 L CA -0.683 54.163 54.840 0.010 0.000 0.812 75 L CB 1.434 43.494 42.059 0.002 0.000 1.257 75 L HN 0.066 nan 8.230 nan 0.000 0.435 76 E N 0.862 121.060 120.200 -0.004 0.000 2.122 76 E HA -0.003 4.347 4.350 0.001 0.000 0.190 76 E C 0.136 176.720 176.600 -0.028 0.000 0.977 76 E CA 0.914 57.305 56.400 -0.014 0.000 0.820 76 E CB 0.569 30.260 29.700 -0.014 0.000 0.770 76 E HN 0.344 nan 8.360 nan 0.000 0.462 77 K N -0.722 119.657 120.400 -0.035 0.000 2.527 77 K HA 0.619 4.940 4.320 0.001 0.000 0.260 77 K C -2.012 174.555 176.600 -0.054 0.000 0.937 77 K CA -0.513 55.743 56.287 -0.051 0.000 0.826 77 K CB 2.218 34.683 32.500 -0.057 0.000 1.359 77 K HN 0.005 nan 8.250 nan 0.000 0.434 78 A N 1.279 124.058 122.820 -0.068 0.000 2.590 78 A HA 0.669 4.989 4.320 0.001 0.000 0.296 78 A C -1.460 176.060 177.584 -0.107 0.000 1.050 78 A CA -0.309 51.685 52.037 -0.071 0.000 0.697 78 A CB 1.558 20.527 19.000 -0.051 0.000 1.277 78 A HN 0.758 nan 8.150 nan 0.000 0.411 79 G N 0.783 109.516 108.800 -0.112 0.000 2.731 79 G HA2 0.645 4.605 3.960 0.001 0.000 0.298 79 G HA3 0.645 4.605 3.960 0.001 0.000 0.298 79 G C -0.935 173.882 174.900 -0.140 0.000 1.424 79 G CA -0.354 44.634 45.100 -0.186 0.000 1.029 79 G HN 1.666 nan 8.290 nan 0.000 0.518 80 H N 0.120 119.149 119.070 -0.069 0.000 2.495 80 H HA 0.798 5.354 4.556 0.000 0.000 0.350 80 H C 0.896 176.190 175.328 -0.057 0.000 1.202 80 H CA -0.318 55.686 56.048 -0.075 0.000 1.322 80 H CB 0.931 30.656 29.762 -0.061 0.000 1.544 80 H HN 0.634 nan 8.280 nan 0.000 0.565 81 G N -0.413 108.474 108.800 0.145 0.000 2.546 81 G HA2 0.340 4.301 3.960 0.001 0.000 0.239 81 G HA3 0.340 4.301 3.960 0.001 0.000 0.239 81 G C 0.345 175.354 174.900 0.182 0.000 1.476 81 G CA -0.776 44.390 45.100 0.110 0.000 1.064 81 G HN 0.958 nan 8.290 nan 0.000 0.561 82 G N 0.024 108.878 108.800 0.090 0.000 2.502 82 G HA2 0.195 4.155 3.960 0.001 0.000 0.280 82 G HA3 0.195 4.155 3.960 0.001 0.000 0.280 82 G C 0.476 175.384 174.900 0.013 0.000 0.611 82 G CA 0.533 45.677 45.100 0.074 0.000 1.103 82 G HN 0.567 nan 8.290 nan 0.000 0.271 83 T N 4.382 118.956 114.554 0.034 0.000 2.765 83 T HA 0.130 4.480 4.350 0.001 0.000 0.284 83 T C 1.029 175.664 174.700 -0.108 0.000 0.946 83 T CA 0.143 62.178 62.100 -0.107 0.000 1.185 83 T CB 0.268 69.143 68.868 0.011 0.000 0.887 83 T HN 0.314 nan 8.240 nan 0.000 0.532 84 L N 3.672 124.796 121.223 -0.165 0.000 2.349 84 L HA 0.238 4.579 4.340 0.001 0.000 0.275 84 L C 0.933 177.726 176.870 -0.129 0.000 1.115 84 L CA -0.840 53.943 54.840 -0.095 0.000 0.820 84 L CB 0.511 42.522 42.059 -0.079 0.000 1.135 84 L HN 0.519 nan 8.230 nan 0.000 0.445 85 D N 3.804 124.148 120.400 -0.094 0.000 2.400 85 D HA 0.031 4.671 4.640 0.001 0.000 0.238 85 D C -1.366 174.875 176.300 -0.098 0.000 1.157 85 D CA -1.302 52.633 54.000 -0.108 0.000 0.889 85 D CB 0.952 41.697 40.800 -0.093 0.000 1.199 85 D HN 0.266 nan 8.370 nan 0.000 0.436 86 P HA -0.171 nan 4.420 nan 0.000 0.216 86 P C 0.811 178.081 177.300 -0.049 0.000 1.154 86 P CA 1.810 64.860 63.100 -0.083 0.000 0.865 86 P CB 0.278 31.934 31.700 -0.074 0.000 0.789 87 K N -1.422 118.955 120.400 -0.039 0.000 2.400 87 K HA 0.094 4.415 4.320 0.001 0.000 0.194 87 K C 0.202 176.795 176.600 -0.011 0.000 1.033 87 K CA 0.090 56.367 56.287 -0.018 0.000 1.021 87 K CB 0.154 32.646 32.500 -0.014 0.000 0.808 87 K HN 0.007 nan 8.250 nan 0.000 0.505 88 V N 2.260 122.163 119.914 -0.018 0.000 2.498 88 V HA 0.055 4.175 4.120 0.001 0.000 0.279 88 V C 0.467 176.561 176.094 0.001 0.000 1.048 88 V CA -0.505 61.795 62.300 0.000 0.000 0.967 88 V CB 1.291 33.120 31.823 0.009 0.000 0.988 88 V HN 0.232 nan 8.190 nan 0.000 0.473 89 S N 3.533 119.242 115.700 0.014 0.000 2.758 89 S HA 0.985 5.456 4.470 0.001 0.000 0.292 89 S C 0.219 174.823 174.600 0.007 0.000 1.131 89 S CA 0.179 58.385 58.200 0.009 0.000 0.997 89 S CB 1.767 64.976 63.200 0.016 0.000 1.111 89 S HN 2.098 nan 8.310 nan 0.000 0.552 90 G N -0.751 108.046 108.800 -0.005 0.000 2.428 90 G HA2 -0.063 3.898 3.960 0.001 0.000 0.202 90 G HA3 -0.063 3.898 3.960 0.001 0.000 0.202 90 G C -0.759 174.116 174.900 -0.041 0.000 1.247 90 G CA -0.496 44.593 45.100 -0.019 0.000 1.020 90 G HN 1.567 nan 8.290 nan 0.000 0.529 91 V N 0.743 120.621 119.914 -0.060 0.000 2.420 91 V HA 0.372 4.492 4.120 0.001 0.000 0.274 91 V C 0.514 176.545 176.094 -0.105 0.000 1.003 91 V CA 0.881 63.140 62.300 -0.067 0.000 1.092 91 V CB 0.611 32.402 31.823 -0.054 0.000 1.002 91 V HN 0.960 nan 8.190 nan 0.000 0.473 92 L N 9.596 130.744 121.223 -0.126 0.000 2.401 92 L HA 0.592 4.932 4.340 0.001 0.000 0.263 92 L C -2.517 174.213 176.870 -0.233 0.000 1.004 92 L CA -1.748 52.995 54.840 -0.162 0.000 0.881 92 L CB 1.870 43.841 42.059 -0.147 0.000 1.219 92 L HN 0.344 nan 8.230 nan 0.000 0.441 93 P HA 0.109 nan 4.420 nan 0.000 0.267 93 P C -1.095 176.028 177.300 -0.295 0.000 1.209 93 P CA 0.086 62.822 63.100 -0.607 0.000 0.763 93 P CB 0.859 32.077 31.700 -0.803 0.000 0.816 94 V N 3.543 123.312 119.914 -0.243 0.000 2.349 94 V HA 0.521 4.641 4.120 0.001 0.000 0.284 94 V C 0.327 176.362 176.094 -0.098 0.000 1.014 94 V CA -0.884 61.350 62.300 -0.109 0.000 0.826 94 V CB 1.129 32.915 31.823 -0.061 0.000 1.009 94 V HN 0.597 nan 8.190 nan 0.000 0.431 95 A N 6.698 129.471 122.820 -0.078 0.000 2.328 95 A HA 0.807 5.128 4.320 0.001 0.000 0.284 95 A C -0.347 177.206 177.584 -0.051 0.000 1.160 95 A CA -0.274 51.731 52.037 -0.053 0.000 0.818 95 A CB 0.323 19.304 19.000 -0.032 0.000 1.087 95 A HN 0.806 nan 8.150 nan 0.000 0.504 96 L N 2.202 123.394 121.223 -0.052 0.000 2.344 96 L HA 0.412 4.752 4.340 0.001 0.000 0.272 96 L C 0.898 177.721 176.870 -0.079 0.000 1.035 96 L CA -0.915 53.892 54.840 -0.056 0.000 0.807 96 L CB 0.712 42.743 42.059 -0.046 0.000 1.237 96 L HN 0.904 nan 8.230 nan 0.000 0.442 97 E N 1.276 121.429 120.200 -0.078 0.000 3.481 97 E HA -0.329 4.022 4.350 0.001 0.000 0.436 97 E C 1.023 177.533 176.600 -0.151 0.000 1.609 97 E CA 1.851 58.184 56.400 -0.111 0.000 1.448 97 E CB -0.653 28.968 29.700 -0.130 0.000 1.457 97 E HN 0.618 nan 8.360 nan 0.000 0.431 98 K N 0.786 121.013 120.400 -0.288 0.000 2.439 98 K HA 0.118 4.438 4.320 0.001 0.000 0.197 98 K C 1.696 178.222 176.600 -0.124 0.000 1.041 98 K CA 0.899 56.994 56.287 -0.320 0.000 0.970 98 K CB 0.064 32.144 32.500 -0.699 0.000 0.773 98 K HN 0.398 nan 8.250 nan 0.000 0.479 99 A N 0.725 123.487 122.820 -0.098 0.000 2.275 99 A HA 0.033 4.353 4.320 0.001 0.000 0.212 99 A C 1.925 179.552 177.584 0.072 0.000 1.201 99 A CA 0.360 52.423 52.037 0.042 0.000 0.843 99 A CB -0.235 18.761 19.000 -0.006 0.000 0.873 99 A HN 0.083 nan 8.150 nan 0.000 0.492 100 T N 0.681 115.258 114.554 0.038 0.000 2.592 100 T HA -0.233 4.117 4.350 0.001 0.000 0.267 100 T C 1.880 176.630 174.700 0.082 0.000 1.060 100 T CA 2.059 64.173 62.100 0.023 0.000 1.167 100 T CB -0.285 68.570 68.868 -0.021 0.000 0.863 100 T HN 0.590 nan 8.240 nan 0.000 0.431 101 R N 1.073 121.680 120.500 0.178 0.000 2.377 101 R HA -0.025 4.315 4.340 0.001 0.000 0.207 101 R C 2.237 178.735 176.300 0.330 0.000 1.075 101 R CA 0.661 56.896 56.100 0.225 0.000 1.035 101 R CB -0.483 29.909 30.300 0.153 0.000 0.857 101 R HN 0.457 nan 8.270 nan 0.000 0.475 102 V N -1.868 118.175 119.914 0.215 0.000 3.141 102 V HA -0.113 4.007 4.120 0.001 0.000 0.265 102 V C 2.213 178.347 176.094 0.067 0.000 1.126 102 V CA 1.035 63.350 62.300 0.026 0.000 1.141 102 V CB -0.685 31.012 31.823 -0.210 0.000 0.743 102 V HN 0.143 nan 8.190 nan 0.000 0.492 103 V N 0.401 120.354 119.914 0.065 0.000 2.469 103 V HA -0.338 3.783 4.120 0.001 0.000 0.251 103 V C 2.652 178.792 176.094 0.078 0.000 1.064 103 V CA 2.315 64.648 62.300 0.056 0.000 1.066 103 V CB -1.645 30.191 31.823 0.022 0.000 0.667 103 V HN 0.770 nan 8.190 nan 0.000 0.461 104 Q N 1.495 121.347 119.800 0.086 0.000 2.515 104 Q HA -0.083 4.258 4.340 0.001 0.000 0.215 104 Q C 1.885 177.944 176.000 0.099 0.000 0.983 104 Q CA 1.816 57.670 55.803 0.085 0.000 0.905 104 Q CB -0.381 28.409 28.738 0.086 0.000 0.961 104 Q HN 0.706 nan 8.270 nan 0.000 0.503 105 A N 0.038 122.927 122.820 0.116 0.000 2.095 105 A HA 0.119 4.440 4.320 0.001 0.000 0.212 105 A C 1.677 179.403 177.584 0.238 0.000 1.162 105 A CA 0.135 52.258 52.037 0.145 0.000 0.753 105 A CB 0.249 19.317 19.000 0.113 0.000 0.840 105 A HN 0.318 nan 8.150 nan 0.000 0.468 106 L N -0.602 120.727 121.223 0.176 0.000 2.253 106 L HA 0.200 4.540 4.340 0.001 0.000 0.205 106 L C 2.191 179.117 176.870 0.094 0.000 1.078 106 L CA 0.947 55.867 54.840 0.132 0.000 0.805 106 L CB -1.201 40.925 42.059 0.111 0.000 0.963 106 L HN 0.285 nan 8.230 nan 0.000 0.459 107 L N 0.249 121.525 121.223 0.089 0.000 2.051 107 L HA -0.212 4.128 4.340 0.001 0.000 0.214 107 L C -0.384 176.534 176.870 0.080 0.000 1.076 107 L CA 1.620 56.507 54.840 0.078 0.000 0.758 107 L CB -1.600 40.502 42.059 0.072 0.000 0.890 107 L HN 0.263 nan 8.230 nan 0.000 0.433 108 P HA 0.048 nan 4.420 nan 0.000 0.241 108 P C 0.084 177.443 177.300 0.098 0.000 1.191 108 P CA 0.451 63.604 63.100 0.089 0.000 0.771 108 P CB 0.126 31.880 31.700 0.089 0.000 0.929 109 A N 0.275 123.150 122.820 0.091 0.000 2.287 109 A HA 0.559 4.880 4.320 0.001 0.000 0.273 109 A C 0.984 178.599 177.584 0.050 0.000 1.091 109 A CA -0.061 52.012 52.037 0.060 0.000 0.817 109 A CB -0.327 18.644 19.000 -0.048 0.000 1.069 109 A HN 0.184 nan 8.150 nan 0.000 0.492 110 G N 0.346 109.168 108.800 0.036 0.000 2.594 110 G HA2 0.476 4.437 3.960 0.001 0.000 0.243 110 G HA3 0.476 4.437 3.960 0.001 0.000 0.243 110 G C -0.260 174.654 174.900 0.023 0.000 1.229 110 G CA -0.344 44.795 45.100 0.065 0.000 0.843 110 G HN 0.695 nan 8.290 nan 0.000 0.578 111 K N 0.193 120.621 120.400 0.046 0.000 2.443 111 K HA 0.501 4.821 4.320 0.001 0.000 0.251 111 K C -0.919 175.616 176.600 -0.109 0.000 0.972 111 K CA -0.764 55.480 56.287 -0.072 0.000 0.833 111 K CB 3.003 35.457 32.500 -0.076 0.000 1.317 111 K HN 0.630 nan 8.250 nan 0.000 0.441 112 E N 1.300 121.326 120.200 -0.289 0.000 2.317 112 E HA 0.419 4.769 4.350 0.001 0.000 0.270 112 E C -1.534 174.800 176.600 -0.443 0.000 0.885 112 E CA -0.567 55.711 56.400 -0.203 0.000 0.760 112 E CB 1.559 31.249 29.700 -0.016 0.000 1.227 112 E HN 0.463 nan 8.360 nan 0.000 0.434 113 Y N 0.376 120.632 120.300 -0.073 0.000 2.512 113 Y HA 0.401 4.952 4.550 0.000 0.000 0.348 113 Y C -0.397 175.403 175.900 -0.167 0.000 0.990 113 Y CA -0.878 57.156 58.100 -0.110 0.000 1.033 113 Y CB 2.134 40.512 38.460 -0.136 0.000 1.259 113 Y HN 0.171 nan 8.280 nan 0.000 0.461 114 V N 2.557 122.472 119.914 0.000 0.000 2.398 114 V HA 0.848 4.969 4.120 0.001 0.000 0.286 114 V C -0.307 175.674 176.094 -0.188 0.000 1.026 114 V CA -0.617 61.612 62.300 -0.119 0.000 0.868 114 V CB 1.034 32.825 31.823 -0.052 0.000 0.982 114 V HN 0.848 nan 8.190 nan 0.000 0.443 115 A N 4.883 127.437 122.820 -0.444 0.000 2.386 115 A HA 0.884 5.205 4.320 0.001 0.000 0.311 115 A C -1.372 176.058 177.584 -0.257 0.000 1.068 115 A CA -0.606 51.174 52.037 -0.427 0.000 0.743 115 A CB 1.626 20.208 19.000 -0.695 0.000 1.258 115 A HN 0.765 nan 8.150 nan 0.000 0.429 116 L N 2.679 123.864 121.223 -0.064 0.000 2.298 116 L HA 0.673 5.013 4.340 0.001 0.000 0.284 116 L C -0.283 176.634 176.870 0.078 0.000 1.013 116 L CA -0.266 54.598 54.840 0.039 0.000 0.824 116 L CB 1.092 43.169 42.059 0.030 0.000 1.221 116 L HN 0.806 nan 8.230 nan 0.000 0.418 117 M N 4.447 124.130 119.600 0.138 0.000 2.268 117 M HA 0.364 4.845 4.480 0.001 0.000 0.344 117 M C -1.525 174.758 176.300 -0.030 0.000 1.106 117 M CA -0.504 54.829 55.300 0.056 0.000 1.010 117 M CB 0.960 33.613 32.600 0.089 0.000 1.649 117 M HN 0.783 nan 8.290 nan 0.000 0.443 118 H N 5.052 123.950 119.070 -0.287 0.000 2.623 118 H HA 0.463 5.019 4.556 0.000 0.000 0.299 118 H C -1.354 173.821 175.328 -0.254 0.000 1.052 118 H CA -0.344 55.540 56.048 -0.273 0.000 1.231 118 H CB 0.732 30.281 29.762 -0.354 0.000 1.389 118 H HN 0.763 nan 8.280 nan 0.000 0.469 119 L N 5.339 126.277 121.223 -0.474 0.000 2.416 119 L HA 0.068 4.408 4.340 0.001 0.000 0.272 119 L C 0.999 177.734 176.870 -0.225 0.000 1.161 119 L CA 0.173 54.802 54.840 -0.351 0.000 0.845 119 L CB 0.695 42.604 42.059 -0.250 0.000 1.119 119 L HN 0.878 nan 8.230 nan 0.000 0.464 120 H N 1.143 120.168 119.070 -0.075 0.000 2.547 120 H HA 0.172 4.728 4.556 0.001 0.000 0.266 120 H C 0.804 176.122 175.328 -0.018 0.000 0.988 120 H CA -0.032 56.022 56.048 0.008 0.000 1.147 120 H CB 0.523 30.325 29.762 0.067 0.000 1.365 120 H HN 0.729 nan 8.280 nan 0.000 0.589 121 G N -0.269 108.555 108.800 0.041 0.000 2.692 121 G HA2 0.147 4.107 3.960 0.001 0.000 0.291 121 G HA3 0.147 4.107 3.960 0.001 0.000 0.291 121 G C -1.630 173.253 174.900 -0.029 0.000 1.423 121 G CA -0.849 44.259 45.100 0.014 0.000 0.843 121 G HN -0.032 nan 8.290 nan 0.000 0.486 122 D N -0.102 120.287 120.400 -0.019 0.000 2.425 122 D HA 0.410 5.051 4.640 0.001 0.000 0.247 122 D C -0.021 176.261 176.300 -0.030 0.000 1.147 122 D CA 0.425 54.409 54.000 -0.027 0.000 0.879 122 D CB 1.868 42.660 40.800 -0.014 0.000 1.179 122 D HN 0.154 nan 8.370 nan 0.000 0.456 123 V N 3.527 123.419 119.914 -0.037 0.000 2.808 123 V HA 0.283 4.403 4.120 0.001 0.000 0.308 123 V C -2.236 173.840 176.094 -0.029 0.000 1.099 123 V CA -1.588 60.691 62.300 -0.035 0.000 0.920 123 V CB 2.207 34.001 31.823 -0.048 0.000 1.014 123 V HN 0.411 nan 8.190 nan 0.000 0.425 124 P HA 0.154 nan 4.420 nan 0.000 0.267 124 P C 0.866 178.155 177.300 -0.019 0.000 1.200 124 P CA 0.093 63.183 63.100 -0.017 0.000 0.772 124 P CB 0.699 32.392 31.700 -0.013 0.000 0.855 125 E N 1.334 121.526 120.200 -0.014 0.000 2.118 125 E HA -0.231 4.120 4.350 0.001 0.000 0.195 125 E C 1.198 177.791 176.600 -0.011 0.000 0.992 125 E CA 1.634 58.026 56.400 -0.012 0.000 0.804 125 E CB -0.128 29.569 29.700 -0.004 0.000 0.741 125 E HN 0.633 nan 8.360 nan 0.000 0.458 126 D N 0.850 121.245 120.400 -0.008 0.000 2.178 126 D HA -0.180 4.460 4.640 0.001 0.000 0.202 126 D C 1.749 178.044 176.300 -0.009 0.000 0.974 126 D CA 1.013 55.010 54.000 -0.006 0.000 0.841 126 D CB -0.305 40.493 40.800 -0.004 0.000 0.953 126 D HN 0.027 nan 8.370 nan 0.000 0.478 127 K N 0.152 120.544 120.400 -0.013 0.000 2.116 127 K HA 0.032 4.352 4.320 0.001 0.000 0.203 127 K C 2.248 178.836 176.600 -0.019 0.000 1.052 127 K CA 0.440 56.718 56.287 -0.015 0.000 0.952 127 K CB -0.059 32.431 32.500 -0.017 0.000 0.729 127 K HN 0.128 nan 8.250 nan 0.000 0.446 128 I N 1.300 121.852 120.570 -0.030 0.000 2.127 128 I HA -0.338 3.832 4.170 0.001 0.000 0.241 128 I C 2.219 178.312 176.117 -0.041 0.000 1.075 128 I CA 1.440 62.711 61.300 -0.047 0.000 1.334 128 I CB -0.281 37.683 38.000 -0.061 0.000 1.040 128 I HN 0.155 nan 8.210 nan 0.000 0.405 129 I N 0.226 120.781 120.570 -0.025 0.000 2.226 129 I HA -0.318 3.853 4.170 0.001 0.000 0.245 129 I C 2.726 178.843 176.117 -0.001 0.000 1.100 129 I CA 1.471 62.764 61.300 -0.013 0.000 1.374 129 I CB -0.573 37.428 38.000 0.001 0.000 1.057 129 I HN 0.445 nan 8.210 nan 0.000 0.413 130 Q N 1.242 121.041 119.800 -0.001 0.000 2.083 130 Q HA -0.151 4.189 4.340 0.001 0.000 0.198 130 Q C 2.335 178.341 176.000 0.011 0.000 0.969 130 Q CA 1.684 57.489 55.803 0.004 0.000 0.838 130 Q CB -0.009 28.727 28.738 -0.002 0.000 0.900 130 Q HN 0.351 nan 8.270 nan 0.000 0.436 131 V N 1.144 121.067 119.914 0.015 0.000 2.427 131 V HA -0.249 3.871 4.120 0.001 0.000 0.248 131 V C 2.429 178.604 176.094 0.134 0.000 1.051 131 V CA 1.734 64.065 62.300 0.051 0.000 1.048 131 V CB -0.434 31.422 31.823 0.054 0.000 0.666 131 V HN 0.413 nan 8.190 nan 0.000 0.456 132 M N -0.686 118.960 119.600 0.077 0.000 2.229 132 M HA -0.163 4.317 4.480 0.001 0.000 0.264 132 M C 2.219 178.599 176.300 0.133 0.000 1.063 132 M CA 1.527 56.877 55.300 0.083 0.000 1.114 132 M CB -0.359 32.172 32.600 -0.116 0.000 1.387 132 M HN 0.158 nan 8.290 nan 0.000 0.420 133 K N 0.707 121.152 120.400 0.075 0.000 2.442 133 K HA -0.147 4.174 4.320 0.001 0.000 0.198 133 K C 1.082 177.712 176.600 0.050 0.000 1.042 133 K CA 1.056 57.383 56.287 0.066 0.000 0.958 133 K CB 0.126 32.651 32.500 0.042 0.000 0.766 133 K HN 0.438 nan 8.250 nan 0.000 0.474 134 E N -0.821 119.393 120.200 0.024 0.000 2.435 134 E HA -0.078 4.273 4.350 0.001 0.000 0.195 134 E C 1.026 177.504 176.600 -0.204 0.000 1.029 134 E CA 0.406 56.740 56.400 -0.110 0.000 0.865 134 E CB 0.085 29.665 29.700 -0.201 0.000 0.833 134 E HN 0.279 nan 8.360 nan 0.000 0.510 135 F N 1.890 121.821 119.950 -0.032 0.000 2.615 135 F HA 0.052 4.579 4.527 0.000 0.000 0.297 135 F C 0.980 176.760 175.800 -0.033 0.000 1.124 135 F CA 0.180 58.159 58.000 -0.035 0.000 1.451 135 F CB 0.095 39.067 39.000 -0.047 0.000 1.103 135 F HN -0.161 nan 8.300 nan 0.000 0.569 136 E N 0.377 120.645 120.200 0.113 0.000 2.459 136 E HA 0.288 4.638 4.350 0.001 0.000 0.264 136 E C 0.949 177.558 176.600 0.015 0.000 1.055 136 E CA 0.721 57.162 56.400 0.068 0.000 0.957 136 E CB 0.112 29.863 29.700 0.085 0.000 0.952 136 E HN 0.311 nan 8.360 nan 0.000 0.448 137 G N 1.838 110.629 108.800 -0.014 0.000 2.568 137 G HA2 -0.269 3.692 3.960 0.001 0.000 0.222 137 G HA3 -0.269 3.692 3.960 0.001 0.000 0.222 137 G C -0.566 174.291 174.900 -0.072 0.000 1.321 137 G CA -0.500 44.573 45.100 -0.045 0.000 0.893 137 G HN 0.593 nan 8.290 nan 0.000 0.569 138 E N 0.112 120.273 120.200 -0.065 0.000 2.398 138 E HA 0.471 4.821 4.350 0.001 0.000 0.263 138 E C 0.589 177.164 176.600 -0.041 0.000 1.046 138 E CA 0.632 56.993 56.400 -0.066 0.000 0.908 138 E CB 0.680 30.348 29.700 -0.054 0.000 0.963 138 E HN 0.749 nan 8.360 nan 0.000 0.431 139 I N -0.909 119.637 120.570 -0.040 0.000 2.969 139 I HA 0.539 4.710 4.170 0.001 0.000 0.307 139 I C -0.864 175.227 176.117 -0.044 0.000 1.149 139 I CA -1.060 60.236 61.300 -0.008 0.000 1.008 139 I CB 1.660 39.675 38.000 0.026 0.000 1.232 139 I HN 0.357 nan 8.210 nan 0.000 0.435 140 I N 2.372 122.924 120.570 -0.029 0.000 2.707 140 I HA 0.553 4.723 4.170 0.001 0.000 0.309 140 I C -0.564 175.497 176.117 -0.093 0.000 1.001 140 I CA -0.374 60.902 61.300 -0.041 0.000 1.129 140 I CB 2.015 40.022 38.000 0.012 0.000 1.308 140 I HN 0.859 nan 8.210 nan 0.000 0.466 141 Q N 4.300 124.049 119.800 -0.085 0.000 2.943 141 Q HA 0.598 4.938 4.340 0.001 0.000 0.305 141 Q C -1.397 174.583 176.000 -0.032 0.000 0.873 141 Q CA -1.164 54.584 55.803 -0.092 0.000 0.773 141 Q CB 2.211 30.828 28.738 -0.202 0.000 1.501 141 Q HN 0.590 nan 8.270 nan 0.000 0.442 154 R N 1.178 121.668 120.500 -0.017 0.000 2.836 154 R HA 0.868 5.208 4.340 0.001 0.000 0.269 154 R C -1.260 175.006 176.300 -0.057 0.000 1.010 154 R CA -0.732 55.347 56.100 -0.036 0.000 0.930 154 R CB 2.098 32.371 30.300 -0.045 0.000 1.218 154 R HN 0.489 nan 8.270 nan 0.000 0.473 155 T N -0.084 114.437 114.554 -0.055 0.000 2.940 155 T HA 0.645 4.995 4.350 0.001 0.000 0.288 155 T C -1.113 173.536 174.700 -0.084 0.000 1.033 155 T CA -0.694 61.368 62.100 -0.063 0.000 1.033 155 T CB 1.055 69.897 68.868 -0.044 0.000 1.079 155 T HN 0.620 nan 8.240 nan 0.000 0.496 156 R N 1.613 122.054 120.500 -0.099 0.000 2.579 156 R HA 0.348 4.688 4.340 0.001 0.000 0.260 156 R C -1.431 174.780 176.300 -0.148 0.000 1.103 156 R CA -0.660 55.366 56.100 -0.123 0.000 0.942 156 R CB 1.216 31.422 30.300 -0.158 0.000 1.251 156 R HN 0.542 nan 8.270 nan 0.000 0.450 157 K N 1.902 122.175 120.400 -0.211 0.000 2.249 157 K HA 0.355 4.675 4.320 0.001 0.000 0.280 157 K C -0.752 175.604 176.600 -0.407 0.000 1.033 157 K CA -0.539 55.537 56.287 -0.352 0.000 0.946 157 K CB 1.642 33.800 32.500 -0.571 0.000 1.005 157 K HN 0.151 nan 8.250 nan 0.000 0.469 158 V N 4.999 124.736 119.914 -0.295 0.000 2.333 158 V HA 0.081 4.201 4.120 0.001 0.000 0.274 158 V C 0.189 176.160 176.094 -0.207 0.000 1.028 158 V CA -0.357 61.816 62.300 -0.211 0.000 0.851 158 V CB 0.283 32.075 31.823 -0.051 0.000 1.000 158 V HN 0.761 nan 8.190 nan 0.000 0.456 159 Y N 4.884 125.185 120.300 0.003 0.000 2.314 159 Y HA 0.052 4.602 4.550 0.001 0.000 0.293 159 Y C 0.695 176.727 175.900 0.220 0.000 1.129 159 Y CA 0.855 59.015 58.100 0.100 0.000 1.201 159 Y CB 0.145 38.696 38.460 0.151 0.000 0.999 159 Y HN 0.748 nan 8.280 nan 0.000 0.541 160 Y N -3.262 117.167 120.300 0.214 0.000 2.638 160 Y HA 0.622 5.172 4.550 0.001 0.000 0.334 160 Y C -1.811 174.189 175.900 0.166 0.000 1.182 160 Y CA -2.490 55.706 58.100 0.159 0.000 1.102 160 Y CB 0.624 39.169 38.460 0.142 0.000 1.343 160 Y HN -0.252 nan 8.280 nan 0.000 0.463 161 I N 2.209 122.960 120.570 0.302 0.000 2.619 161 I HA 0.469 4.639 4.170 0.001 0.000 0.292 161 I C -1.282 175.019 176.117 0.307 0.000 1.100 161 I CA -0.728 60.740 61.300 0.281 0.000 1.043 161 I CB 2.419 40.529 38.000 0.182 0.000 1.239 161 I HN 0.822 nan 8.210 nan 0.000 0.420 162 E N 5.516 125.919 120.200 0.339 0.000 2.275 162 E HA 0.459 4.809 4.350 0.001 0.000 0.270 162 E C -1.882 174.867 176.600 0.249 0.000 0.882 162 E CA -0.608 55.939 56.400 0.246 0.000 0.758 162 E CB 2.757 32.589 29.700 0.220 0.000 1.195 162 E HN 0.343 nan 8.360 nan 0.000 0.419 163 V N 6.835 126.850 119.914 0.168 0.000 2.353 163 V HA 0.102 4.223 4.120 0.001 0.000 0.264 163 V C 1.296 177.465 176.094 0.125 0.000 1.049 163 V CA -0.053 62.341 62.300 0.156 0.000 0.896 163 V CB 0.672 32.541 31.823 0.075 0.000 1.025 163 V HN 0.824 nan 8.190 nan 0.000 0.475 164 L N 3.373 124.679 121.223 0.139 0.000 2.007 164 L HA 0.146 4.486 4.340 0.001 0.000 0.205 164 L C 0.752 177.667 176.870 0.074 0.000 1.073 164 L CA 1.343 56.240 54.840 0.096 0.000 0.744 164 L CB 0.052 42.164 42.059 0.088 0.000 0.898 164 L HN 0.600 nan 8.230 nan 0.000 0.435 165 E N -1.049 119.199 120.200 0.080 0.000 2.372 165 E HA 0.535 4.885 4.350 0.001 0.000 0.279 165 E C -1.374 175.261 176.600 0.058 0.000 0.946 165 E CA -0.449 55.987 56.400 0.059 0.000 0.769 165 E CB 2.906 32.636 29.700 0.050 0.000 1.230 165 E HN -0.014 nan 8.360 nan 0.000 0.442 166 I N 1.527 122.120 120.570 0.039 0.000 2.465 166 I HA 0.309 4.479 4.170 0.001 0.000 0.291 166 I C -0.714 175.417 176.117 0.022 0.000 1.014 166 I CA -0.352 60.964 61.300 0.026 0.000 1.093 166 I CB 1.906 39.913 38.000 0.011 0.000 1.267 166 I HN 0.413 nan 8.210 nan 0.000 0.431 167 E N 4.560 124.773 120.200 0.022 0.000 2.731 167 E HA 0.430 4.780 4.350 0.001 0.000 0.248 167 E C 0.481 177.091 176.600 0.017 0.000 1.084 167 E CA -0.118 56.297 56.400 0.024 0.000 0.776 167 E CB 1.427 31.148 29.700 0.035 0.000 1.404 167 E HN 0.882 nan 8.360 nan 0.000 0.395 168 G N 2.963 111.766 108.800 0.004 0.000 2.846 168 G HA2 -0.432 3.528 3.960 0.001 0.000 0.317 168 G HA3 -0.432 3.528 3.960 0.001 0.000 0.317 168 G C 0.862 175.736 174.900 -0.042 0.000 1.210 168 G CA 0.530 45.626 45.100 -0.008 0.000 0.972 168 G HN 0.532 nan 8.290 nan 0.000 0.567 169 R N 1.686 122.143 120.500 -0.072 0.000 2.334 169 R HA 0.268 4.609 4.340 0.001 0.000 0.216 169 R C -0.560 175.626 176.300 -0.190 0.000 0.905 169 R CA 0.449 56.432 56.100 -0.195 0.000 1.064 169 R CB 0.250 30.324 30.300 -0.377 0.000 1.046 169 R HN 0.482 nan 8.270 nan 0.000 0.508 170 D N 0.613 120.989 120.400 -0.040 0.000 2.317 170 D HA 0.175 4.815 4.640 0.001 0.000 0.234 170 D C -0.966 175.350 176.300 0.027 0.000 1.112 170 D CA -0.092 53.927 54.000 0.031 0.000 0.840 170 D CB 2.062 42.925 40.800 0.106 0.000 1.078 170 D HN -0.220 nan 8.370 nan 0.000 0.486 171 V N 3.418 123.354 119.914 0.037 0.000 2.378 171 V HA 0.299 4.420 4.120 0.001 0.000 0.288 171 V C -0.533 175.669 176.094 0.180 0.000 1.016 171 V CA -0.907 61.434 62.300 0.070 0.000 0.840 171 V CB 1.329 33.156 31.823 0.006 0.000 0.994 171 V HN 0.389 nan 8.190 nan 0.000 0.431 172 L N 7.628 128.952 121.223 0.167 0.000 2.275 172 L HA 0.824 5.164 4.340 0.001 0.000 0.288 172 L C -0.686 176.344 176.870 0.268 0.000 1.046 172 L CA 0.144 55.088 54.840 0.174 0.000 0.805 172 L CB 0.750 42.861 42.059 0.087 0.000 1.193 172 L HN 0.626 nan 8.230 nan 0.000 0.426 173 F N 2.618 122.583 119.950 0.026 0.000 2.662 173 F HA 0.713 5.240 4.527 0.000 0.000 0.312 173 F C -0.935 174.902 175.800 0.061 0.000 1.113 173 F CA -1.155 56.869 58.000 0.040 0.000 0.951 173 F CB 1.307 40.322 39.000 0.024 0.000 1.344 173 F HN 0.294 nan 8.300 nan 0.000 0.462 174 R N 1.501 122.078 120.500 0.127 0.000 2.604 174 R HA 0.809 5.149 4.340 0.001 0.000 0.287 174 R C -1.722 174.667 176.300 0.150 0.000 0.970 174 R CA -1.286 54.844 56.100 0.050 0.000 0.946 174 R CB 2.336 32.748 30.300 0.186 0.000 1.127 174 R HN 0.721 nan 8.270 nan 0.000 0.473 175 V N 1.224 121.141 119.914 0.004 0.000 2.733 175 V HA 0.656 4.777 4.120 0.001 0.000 0.306 175 V C -0.875 175.022 176.094 -0.329 0.000 1.084 175 V CA -0.408 61.846 62.300 -0.077 0.000 0.905 175 V CB 2.078 33.981 31.823 0.134 0.000 1.010 175 V HN 0.877 nan 8.190 nan 0.000 0.424 176 G N 5.060 113.297 108.800 -0.937 0.000 2.368 176 G HA2 0.671 4.632 3.960 0.001 0.000 0.320 176 G HA3 0.671 4.632 3.960 0.001 0.000 0.320 176 G C -0.704 174.128 174.900 -0.113 0.000 1.158 176 G CA 0.054 44.753 45.100 -0.669 0.000 0.912 176 G HN 1.539 nan 8.290 nan 0.000 0.456 177 V N -0.072 119.914 119.914 0.120 0.000 3.167 177 V HA 0.787 4.907 4.120 0.001 0.000 0.310 177 V C -0.166 176.098 176.094 0.284 0.000 1.207 177 V CA -1.249 61.139 62.300 0.146 0.000 1.059 177 V CB 1.678 33.545 31.823 0.074 0.000 1.079 177 V HN 0.883 nan 8.190 nan 0.000 0.446 178 E N 1.662 121.945 120.200 0.138 0.000 2.349 178 E HA 0.634 4.985 4.350 0.001 0.000 0.262 178 E C 0.302 176.971 176.600 0.116 0.000 1.088 178 E CA -0.246 56.271 56.400 0.196 0.000 0.899 178 E CB 1.656 31.397 29.700 0.068 0.000 1.044 178 E HN 1.428 nan 8.360 nan 0.000 0.420 179 A N 1.906 124.795 122.820 0.115 0.000 2.587 179 A HA 0.332 4.653 4.320 0.001 0.000 0.235 179 A C 1.204 178.821 177.584 0.054 0.000 1.044 179 A CA 0.816 52.907 52.037 0.091 0.000 0.754 179 A CB -0.866 18.184 19.000 0.084 0.000 0.968 179 A HN 1.290 nan 8.150 nan 0.000 0.509 180 G N 1.879 110.720 108.800 0.070 0.000 2.157 180 G HA2 -0.203 3.757 3.960 0.001 0.000 0.248 180 G HA3 -0.203 3.757 3.960 0.001 0.000 0.248 180 G C 0.366 175.189 174.900 -0.128 0.000 0.979 180 G CA 0.487 45.609 45.100 0.038 0.000 0.650 180 G HN 1.311 nan 8.290 nan 0.000 0.529 181 T N 1.309 115.799 114.554 -0.107 0.000 2.814 181 T HA 0.437 4.788 4.350 0.001 0.000 0.297 181 T C 0.205 174.824 174.700 -0.136 0.000 0.956 181 T CA 0.099 62.066 62.100 -0.222 0.000 1.123 181 T CB 0.317 69.122 68.868 -0.105 0.000 0.902 181 T HN 0.276 nan 8.240 nan 0.000 0.528 182 Y N 3.251 123.497 120.300 -0.091 0.000 2.404 182 Y HA 0.204 4.754 4.550 0.001 0.000 0.344 182 Y C 1.412 177.213 175.900 -0.164 0.000 0.995 182 Y CA -1.476 56.547 58.100 -0.129 0.000 1.201 182 Y CB 0.266 38.666 38.460 -0.102 0.000 1.151 182 Y HN 0.473 nan 8.280 nan 0.000 0.517 183 I N 2.284 122.784 120.570 -0.117 0.000 2.315 183 I HA -0.226 3.944 4.170 0.001 0.000 0.248 183 I C 2.459 178.543 176.117 -0.055 0.000 1.117 183 I CA 1.257 62.460 61.300 -0.163 0.000 1.404 183 I CB -0.822 36.944 38.000 -0.390 0.000 1.071 183 I HN 0.739 nan 8.210 nan 0.000 0.419 184 R N 0.839 121.317 120.500 -0.036 0.000 2.103 184 R HA -0.206 4.134 4.340 0.001 0.000 0.242 184 R C 2.567 178.897 176.300 0.051 0.000 1.142 184 R CA 2.170 58.274 56.100 0.007 0.000 0.960 184 R CB -0.171 30.120 30.300 -0.015 0.000 0.858 184 R HN 0.309 nan 8.270 nan 0.000 0.439 185 S N 0.065 115.802 115.700 0.061 0.000 2.406 185 S HA -0.093 4.378 4.470 0.001 0.000 0.228 185 S C 1.912 176.522 174.600 0.017 0.000 1.020 185 S CA 0.769 59.013 58.200 0.073 0.000 0.965 185 S CB -0.231 63.028 63.200 0.098 0.000 0.798 185 S HN 0.369 nan 8.310 nan 0.000 0.488 186 L N 1.902 123.091 121.223 -0.058 0.000 2.042 186 L HA 0.077 4.417 4.340 0.001 0.000 0.210 186 L C 2.049 178.823 176.870 -0.160 0.000 1.076 186 L CA 1.784 56.538 54.840 -0.145 0.000 0.749 186 L CB -0.737 41.250 42.059 -0.119 0.000 0.893 186 L HN 0.430 nan 8.230 nan 0.000 0.432 187 I N -1.153 119.388 120.570 -0.048 0.000 2.394 187 I HA -0.303 3.867 4.170 0.001 0.000 0.251 187 I C 2.467 178.560 176.117 -0.040 0.000 1.136 187 I CA 1.386 62.651 61.300 -0.059 0.000 1.425 187 I CB -0.398 37.627 38.000 0.041 0.000 1.079 187 I HN 0.470 nan 8.210 nan 0.000 0.425 188 H N 0.362 119.421 119.070 -0.018 0.000 2.357 188 H HA -0.171 4.385 4.556 0.000 0.000 0.301 188 H C 2.290 177.648 175.328 0.050 0.000 1.082 188 H CA 1.913 57.983 56.048 0.037 0.000 1.342 188 H CB -0.098 29.736 29.762 0.121 0.000 1.389 188 H HN 0.350 nan 8.280 nan 0.000 0.511 189 H N -0.441 118.572 119.070 -0.096 0.000 2.389 189 H HA -0.084 4.473 4.556 0.000 0.000 0.299 189 H C 2.355 177.553 175.328 -0.218 0.000 1.081 189 H CA 1.215 57.194 56.048 -0.115 0.000 1.345 189 H CB 0.224 30.008 29.762 0.036 0.000 1.393 189 H HN 0.388 nan 8.280 nan 0.000 0.520 190 I N 0.374 120.712 120.570 -0.387 0.000 2.208 190 I HA -0.196 3.975 4.170 0.001 0.000 0.245 190 I C 2.828 178.825 176.117 -0.201 0.000 1.097 190 I CA 1.158 62.206 61.300 -0.419 0.000 1.363 190 I CB -0.422 37.259 38.000 -0.532 0.000 1.051 190 I HN 0.258 nan 8.210 nan 0.000 0.413 191 G N 1.060 109.724 108.800 -0.227 0.000 2.418 191 G HA2 -0.183 3.778 3.960 0.001 0.000 0.217 191 G HA3 -0.183 3.778 3.960 0.001 0.000 0.217 191 G C 1.695 176.475 174.900 -0.200 0.000 1.158 191 G CA 0.432 45.395 45.100 -0.228 0.000 0.771 191 G HN 0.264 nan 8.290 nan 0.000 0.545 192 L N 0.622 121.693 121.223 -0.254 0.000 2.083 192 L HA -0.077 4.263 4.340 0.001 0.000 0.209 192 L C 3.328 180.146 176.870 -0.087 0.000 1.083 192 L CA 1.081 55.803 54.840 -0.197 0.000 0.752 192 L CB -0.402 41.492 42.059 -0.275 0.000 0.899 192 L HN 0.325 nan 8.230 nan 0.000 0.433 193 A N -0.187 122.624 122.820 -0.015 0.000 2.066 193 A HA -0.021 4.299 4.320 0.001 0.000 0.218 193 A C 2.103 179.693 177.584 0.009 0.000 1.157 193 A CA 0.845 52.910 52.037 0.046 0.000 0.670 193 A CB -0.417 18.706 19.000 0.205 0.000 0.804 193 A HN 0.403 nan 8.150 nan 0.000 0.453 194 L N -1.611 119.598 121.223 -0.024 0.000 2.554 194 L HA 0.181 4.522 4.340 0.001 0.000 0.226 194 L C 2.052 178.897 176.870 -0.042 0.000 1.137 194 L CA 0.546 55.363 54.840 -0.038 0.000 0.863 194 L CB -0.342 41.679 42.059 -0.063 0.000 0.985 194 L HN 0.550 nan 8.230 nan 0.000 0.451 195 G N 0.699 109.471 108.800 -0.047 0.000 2.990 195 G HA2 -0.415 3.545 3.960 0.001 0.000 0.225 195 G HA3 -0.415 3.545 3.960 0.001 0.000 0.225 195 G C 1.069 175.948 174.900 -0.036 0.000 1.304 195 G CA 0.818 45.895 45.100 -0.039 0.000 0.816 195 G HN 0.271 nan 8.290 nan 0.000 0.528 196 V N 0.479 120.371 119.914 -0.036 0.000 3.078 196 V HA 0.447 4.567 4.120 0.001 0.000 0.265 196 V C 1.767 177.856 176.094 -0.009 0.000 1.122 196 V CA 1.554 63.847 62.300 -0.012 0.000 1.141 196 V CB -1.030 30.783 31.823 -0.017 0.000 0.735 196 V HN 2.614 nan 8.190 nan 0.000 0.498 197 G N -0.676 108.071 108.800 -0.088 0.000 2.814 197 G HA2 0.419 4.379 3.960 0.001 0.000 0.677 197 G HA3 0.419 4.379 3.960 0.001 0.000 0.677 197 G C -0.375 174.278 174.900 -0.411 0.000 1.429 197 G CA -0.451 44.553 45.100 -0.161 0.000 0.868 197 G HN 2.292 nan 8.290 nan 0.000 0.553 198 A N 0.881 123.341 122.820 -0.599 0.000 2.590 198 A HA 0.837 5.157 4.320 0.001 0.000 0.294 198 A C -0.612 176.802 177.584 -0.283 0.000 1.046 198 A CA 0.435 52.086 52.037 -0.642 0.000 0.684 198 A CB 1.166 19.965 19.000 -0.336 0.000 1.279 198 A HN 2.520 nan 8.150 nan 0.000 0.415 199 H N 0.475 119.463 119.070 -0.137 0.000 2.894 199 H HA 0.753 5.309 4.556 0.000 0.000 0.368 199 H C -0.794 174.587 175.328 0.089 0.000 1.181 199 H CA -1.076 55.017 56.048 0.075 0.000 1.146 199 H CB 1.570 31.452 29.762 0.200 0.000 1.839 199 H HN 0.847 nan 8.280 nan 0.000 0.557 200 M N 2.502 122.181 119.600 0.131 0.000 2.120 200 M HA 0.160 4.640 4.480 0.001 0.000 0.354 200 M C 0.080 176.477 176.300 0.162 0.000 1.287 200 M CA -0.105 55.241 55.300 0.076 0.000 1.103 200 M CB 0.885 33.524 32.600 0.067 0.000 1.623 200 M HN 0.723 nan 8.290 nan 0.000 0.471 201 S N 2.705 118.451 115.700 0.077 0.000 2.505 201 S HA 0.293 4.763 4.470 0.001 0.000 0.216 201 S C 0.156 174.798 174.600 0.069 0.000 1.018 201 S CA -0.272 58.006 58.200 0.129 0.000 0.911 201 S CB 0.248 63.501 63.200 0.088 0.000 0.818 201 S HN 0.840 nan 8.310 nan 0.000 0.497 202 E N -0.247 119.975 120.200 0.037 0.000 2.347 202 E HA 0.589 4.939 4.350 0.001 0.000 0.285 202 E C -2.409 174.186 176.600 -0.009 0.000 0.925 202 E CA -0.647 55.763 56.400 0.016 0.000 0.779 202 E CB 1.828 31.538 29.700 0.016 0.000 1.233 202 E HN 0.215 nan 8.360 nan 0.000 0.414 203 L N 3.607 124.826 121.223 -0.007 0.000 2.431 203 L HA 0.640 4.981 4.340 0.001 0.000 0.266 203 L C -1.632 175.259 176.870 0.036 0.000 0.978 203 L CA -0.334 54.501 54.840 -0.009 0.000 0.822 203 L CB 1.817 43.853 42.059 -0.038 0.000 1.310 203 L HN 0.583 nan 8.230 nan 0.000 0.409 204 R N 3.816 124.360 120.500 0.074 0.000 2.515 204 R HA 0.483 4.823 4.340 0.001 0.000 0.291 204 R C -1.220 175.143 176.300 0.105 0.000 1.046 204 R CA -0.691 55.453 56.100 0.074 0.000 0.914 204 R CB 1.284 31.599 30.300 0.024 0.000 1.191 204 R HN 0.729 nan 8.270 nan 0.000 0.435 205 R N 2.781 123.313 120.500 0.053 0.000 2.248 205 R HA 0.086 4.427 4.340 0.001 0.000 0.328 205 R C 0.243 176.438 176.300 -0.175 0.000 1.067 205 R CA 0.509 56.478 56.100 -0.217 0.000 0.924 205 R CB 0.841 30.976 30.300 -0.275 0.000 1.013 205 R HN 0.861 nan 8.270 nan 0.000 0.454 206 T N 1.186 115.624 114.554 -0.192 0.000 3.060 206 T HA 0.122 4.472 4.350 0.001 0.000 0.249 206 T C 0.687 175.335 174.700 -0.087 0.000 1.079 206 T CA -0.161 61.883 62.100 -0.094 0.000 1.013 206 T CB 0.107 68.948 68.868 -0.046 0.000 0.975 206 T HN 0.618 nan 8.240 nan 0.000 0.518 207 R N -0.184 120.224 120.500 -0.153 0.000 2.664 207 R HA 0.526 4.866 4.340 0.001 0.000 0.260 207 R C -2.214 174.010 176.300 -0.127 0.000 1.062 207 R CA -0.385 55.659 56.100 -0.093 0.000 0.902 207 R CB 1.454 31.721 30.300 -0.055 0.000 1.258 207 R HN -0.002 nan 8.270 nan 0.000 0.465 208 S N 2.594 118.270 115.700 -0.039 0.000 2.737 208 S HA 0.565 5.036 4.470 0.001 0.000 0.269 208 S C 0.312 174.917 174.600 0.008 0.000 1.150 208 S CA 0.537 58.717 58.200 -0.033 0.000 1.077 208 S CB 0.804 63.985 63.200 -0.031 0.000 1.075 208 S HN 1.354 nan 8.310 nan 0.000 0.476 209 G N 6.797 115.543 108.800 -0.090 0.000 2.622 209 G HA2 -0.244 3.717 3.960 0.001 0.000 0.307 209 G HA3 -0.244 3.717 3.960 0.001 0.000 0.307 209 G C -2.057 172.702 174.900 -0.236 0.000 1.226 209 G CA 0.423 45.365 45.100 -0.262 0.000 0.997 209 G HN 0.605 nan 8.290 nan 0.000 0.551 210 P HA 0.284 nan 4.420 nan 0.000 0.245 210 P C 0.310 177.371 177.300 -0.399 0.000 1.206 210 P CA 0.360 63.258 63.100 -0.336 0.000 0.781 210 P CB 0.066 31.530 31.700 -0.394 0.000 0.994 211 F N 1.045 120.933 119.950 -0.105 0.000 2.420 211 F HA 0.354 4.881 4.527 0.000 0.000 0.352 211 F C 1.279 177.038 175.800 -0.069 0.000 1.108 211 F CA 0.123 58.081 58.000 -0.070 0.000 1.162 211 F CB 0.878 39.838 39.000 -0.067 0.000 1.118 211 F HN -0.327 nan 8.300 nan 0.000 0.510 212 K N 1.157 121.614 120.400 0.095 0.000 2.318 212 K HA 0.302 4.623 4.320 0.001 0.000 0.265 212 K C -0.847 175.781 176.600 0.047 0.000 1.055 212 K CA -1.063 55.246 56.287 0.037 0.000 0.896 212 K CB 1.546 34.046 32.500 0.000 0.000 1.479 212 K HN 0.423 nan 8.250 nan 0.000 0.449 213 E N 2.662 122.877 120.200 0.026 0.000 2.110 213 E HA 0.004 4.354 4.350 0.001 0.000 0.300 213 E C -0.927 175.692 176.600 0.032 0.000 1.278 213 E CA 0.041 56.459 56.400 0.029 0.000 1.365 213 E CB 0.005 29.716 29.700 0.018 0.000 1.283 213 E HN 0.378 nan 8.360 nan 0.000 0.490 214 D N -0.637 119.788 120.400 0.041 0.000 2.624 214 D HA 0.068 4.708 4.640 0.001 0.000 0.257 214 D C 0.906 177.239 176.300 0.054 0.000 1.167 214 D CA -0.556 53.468 54.000 0.038 0.000 1.086 214 D CB 0.337 41.153 40.800 0.027 0.000 1.210 214 D HN -0.200 nan 8.370 nan 0.000 0.631 215 E N -0.692 119.542 120.200 0.056 0.000 2.338 215 E HA -0.090 4.261 4.350 0.001 0.000 0.197 215 E C 1.802 178.457 176.600 0.092 0.000 1.007 215 E CA 1.332 57.776 56.400 0.074 0.000 0.849 215 E CB -0.983 28.760 29.700 0.071 0.000 0.774 215 E HN 0.720 nan 8.360 nan 0.000 0.506 216 T N -1.223 113.383 114.554 0.086 0.000 3.055 216 T HA -0.028 4.322 4.350 0.001 0.000 0.265 216 T C 0.983 175.750 174.700 0.111 0.000 1.111 216 T CA -0.246 61.917 62.100 0.105 0.000 1.118 216 T CB -0.183 68.748 68.868 0.106 0.000 0.909 216 T HN -0.038 nan 8.240 nan 0.000 0.501 217 L N 2.106 123.387 121.223 0.097 0.000 2.565 217 L HA 0.428 4.769 4.340 0.001 0.000 0.275 217 L C -0.333 176.581 176.870 0.075 0.000 1.137 217 L CA -0.270 54.618 54.840 0.081 0.000 0.915 217 L CB -0.336 41.762 42.059 0.064 0.000 1.232 217 L HN 0.391 nan 8.230 nan 0.000 0.473 218 I N 4.542 125.152 120.570 0.066 0.000 2.465 218 I HA 0.328 4.498 4.170 0.001 0.000 0.291 218 I C 0.415 176.556 176.117 0.039 0.000 1.014 218 I CA -0.490 60.846 61.300 0.060 0.000 1.093 218 I CB 1.841 39.888 38.000 0.077 0.000 1.267 218 I HN 0.746 nan 8.210 nan 0.000 0.431 219 T N 3.929 118.507 114.554 0.040 0.000 2.748 219 T HA 0.182 4.532 4.350 0.001 0.000 0.304 219 T C 1.238 175.971 174.700 0.055 0.000 1.041 219 T CA -0.371 61.772 62.100 0.073 0.000 1.033 219 T CB 1.003 69.946 68.868 0.125 0.000 0.995 219 T HN 0.614 nan 8.240 nan 0.000 0.536 220 L N 0.303 121.572 121.223 0.076 0.000 2.109 220 L HA -0.050 4.291 4.340 0.001 0.000 0.207 220 L C 3.042 179.848 176.870 -0.106 0.000 1.086 220 L CA 1.184 56.009 54.840 -0.026 0.000 0.760 220 L CB -0.648 41.377 42.059 -0.056 0.000 0.910 220 L HN 0.784 nan 8.230 nan 0.000 0.437 221 H N -0.432 118.610 119.070 -0.047 0.000 2.290 221 H HA -0.193 4.363 4.556 0.001 0.000 0.298 221 H C 1.714 176.941 175.328 -0.168 0.000 1.087 221 H CA 1.713 57.716 56.048 -0.076 0.000 1.291 221 H CB -0.207 29.521 29.762 -0.056 0.000 1.369 221 H HN 0.355 nan 8.280 nan 0.000 0.492 222 D N 0.833 121.174 120.400 -0.097 0.000 2.123 222 D HA -0.116 4.524 4.640 0.001 0.000 0.196 222 D C 2.389 178.347 176.300 -0.571 0.000 0.992 222 D CA 0.477 54.180 54.000 -0.494 0.000 0.833 222 D CB -0.460 40.059 40.800 -0.468 0.000 0.954 222 D HN 0.149 nan 8.370 nan 0.000 0.455 223 L N 0.852 121.950 121.223 -0.209 0.000 2.012 223 L HA -0.169 4.172 4.340 0.001 0.000 0.210 223 L C 2.384 179.282 176.870 0.047 0.000 1.073 223 L CA 1.560 56.391 54.840 -0.014 0.000 0.748 223 L CB -0.602 41.481 42.059 0.039 0.000 0.891 223 L HN 0.081 nan 8.230 nan 0.000 0.431 224 V N -3.733 116.153 119.914 -0.046 0.000 2.488 224 V HA -0.107 4.013 4.120 0.001 0.000 0.246 224 V C 2.075 178.158 176.094 -0.020 0.000 1.046 224 V CA 1.625 63.895 62.300 -0.051 0.000 1.053 224 V CB -1.002 30.799 31.823 -0.037 0.000 0.679 224 V HN 0.345 nan 8.190 nan 0.000 0.458 225 D N -0.054 120.277 120.400 -0.115 0.000 2.097 225 D HA -0.125 4.516 4.640 0.001 0.000 0.197 225 D C 2.167 178.148 176.300 -0.532 0.000 0.984 225 D CA 1.711 55.510 54.000 -0.335 0.000 0.826 225 D CB -0.448 40.101 40.800 -0.418 0.000 0.973 225 D HN 0.518 nan 8.370 nan 0.000 0.460 226 Y N 0.049 120.197 120.300 -0.253 0.000 2.181 226 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 226 Y C 2.350 178.365 175.900 0.192 0.000 1.146 226 Y CA 0.084 58.232 58.100 0.080 0.000 1.164 226 Y CB -1.394 37.312 38.460 0.410 0.000 0.982 226 Y HN 0.097 nan 8.280 nan 0.000 0.515 227 Y N -0.376 119.974 120.300 0.083 0.000 2.081 227 Y HA -0.358 4.193 4.550 0.001 0.000 0.280 227 Y C 2.323 178.097 175.900 -0.210 0.000 1.163 227 Y CA 1.730 59.583 58.100 -0.412 0.000 1.135 227 Y CB -1.141 36.957 38.460 -0.603 0.000 0.970 227 Y HN 0.126 nan 8.280 nan 0.000 0.498 228 Y N -1.120 119.124 120.300 -0.093 0.000 2.181 228 Y HA -0.271 4.279 4.550 0.001 0.000 0.288 228 Y C 2.411 178.358 175.900 0.078 0.000 1.146 228 Y CA 1.489 59.513 58.100 -0.126 0.000 1.164 228 Y CB -0.723 37.715 38.460 -0.036 0.000 0.982 228 Y HN 0.117 nan 8.280 nan 0.000 0.515 229 F N -1.990 118.115 119.950 0.259 0.000 2.192 229 F HA -0.335 4.193 4.527 0.001 0.000 0.301 229 F C 2.186 178.124 175.800 0.231 0.000 1.079 229 F CA 0.736 58.880 58.000 0.239 0.000 1.303 229 F CB -0.419 38.769 39.000 0.313 0.000 1.024 229 F HN 0.309 nan 8.300 nan 0.000 0.494 230 W N 1.591 122.990 121.300 0.165 0.000 2.480 230 W HA -0.041 4.619 4.660 0.001 0.000 0.299 230 W C 2.150 178.613 176.519 -0.094 0.000 1.187 230 W CA 0.945 58.307 57.345 0.028 0.000 1.347 230 W CB -0.517 28.931 29.460 -0.020 0.000 1.121 230 W HN -0.321 nan 8.180 nan 0.000 0.533 231 K N 0.512 120.534 120.400 -0.631 0.000 2.103 231 K HA -0.077 4.243 4.320 0.001 0.000 0.204 231 K C 1.885 178.256 176.600 -0.382 0.000 1.052 231 K CA 1.942 57.718 56.287 -0.852 0.000 0.945 231 K CB -0.170 31.753 32.500 -0.962 0.000 0.722 231 K HN 0.270 nan 8.250 nan 0.000 0.443 232 E N -1.010 119.103 120.200 -0.144 0.000 2.434 232 E HA 0.037 4.387 4.350 0.001 0.000 0.207 232 E C 0.387 176.992 176.600 0.008 0.000 0.929 232 E CA 0.283 56.660 56.400 -0.038 0.000 1.001 232 E CB 0.622 30.347 29.700 0.041 0.000 1.016 232 E HN 0.196 nan 8.360 nan 0.000 0.502 233 D N -0.655 119.781 120.400 0.059 0.000 2.441 233 D HA 0.086 4.726 4.640 0.001 0.000 0.210 233 D C 1.075 177.416 176.300 0.070 0.000 1.102 233 D CA 0.634 54.678 54.000 0.073 0.000 0.840 233 D CB 1.457 42.327 40.800 0.116 0.000 0.990 233 D HN 0.252 nan 8.370 nan 0.000 0.505 234 G N 1.602 110.442 108.800 0.065 0.000 2.162 234 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 234 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 234 G C 0.210 175.226 174.900 0.193 0.000 0.976 234 G CA -0.113 45.045 45.100 0.095 0.000 0.655 234 G HN 0.229 nan 8.290 nan 0.000 0.533 235 I N 1.028 121.747 120.570 0.249 0.000 2.325 235 I HA 0.337 4.507 4.170 0.001 0.000 0.291 235 I C 1.103 177.440 176.117 0.367 0.000 1.019 235 I CA -0.661 60.794 61.300 0.259 0.000 1.302 235 I CB 1.209 39.363 38.000 0.257 0.000 1.401 235 I HN 0.367 nan 8.210 nan 0.000 0.485 236 E N 4.756 125.092 120.200 0.226 0.000 2.364 236 E HA -0.073 4.277 4.350 0.001 0.000 0.196 236 E C 1.507 178.089 176.600 -0.029 0.000 0.990 236 E CA 0.153 56.620 56.400 0.112 0.000 0.886 236 E CB 0.470 30.197 29.700 0.045 0.000 0.866 236 E HN 0.708 nan 8.360 nan 0.000 0.493 237 E N 0.024 120.146 120.200 -0.130 0.000 2.085 237 E HA -0.225 4.125 4.350 0.001 0.000 0.194 237 E C 1.319 177.696 176.600 -0.372 0.000 0.994 237 E CA 1.315 57.520 56.400 -0.326 0.000 0.801 237 E CB -0.159 29.229 29.700 -0.521 0.000 0.743 237 E HN 0.414 nan 8.360 nan 0.000 0.453 238 Y N -0.883 119.374 120.300 -0.072 0.000 2.243 238 Y HA -0.090 4.460 4.550 0.000 0.000 0.293 238 Y C 2.173 178.047 175.900 -0.043 0.000 1.124 238 Y CA 0.895 58.810 58.100 -0.308 0.000 1.159 238 Y CB -0.462 37.502 38.460 -0.826 0.000 1.008 238 Y HN 0.113 nan 8.280 nan 0.000 0.527 239 F N 1.429 121.467 119.950 0.148 0.000 2.171 239 F HA -0.154 4.373 4.527 0.001 0.000 0.300 239 F C 2.558 178.400 175.800 0.070 0.000 1.090 239 F CA 1.377 59.495 58.000 0.197 0.000 1.293 239 F CB -0.344 38.750 39.000 0.157 0.000 1.013 239 F HN -0.101 nan 8.300 nan 0.000 0.486 240 R N 0.425 120.876 120.500 -0.082 0.000 2.092 240 R HA -0.147 4.194 4.340 0.001 0.000 0.231 240 R C 2.059 178.320 176.300 -0.065 0.000 1.119 240 R CA 1.614 57.622 56.100 -0.154 0.000 0.970 240 R CB -0.212 29.962 30.300 -0.210 0.000 0.864 240 R HN 0.150 nan 8.270 nan 0.000 0.440 241 K N -0.200 120.176 120.400 -0.040 0.000 2.288 241 K HA 0.035 4.356 4.320 0.001 0.000 0.201 241 K C 1.777 178.422 176.600 0.076 0.000 1.048 241 K CA 1.008 57.309 56.287 0.024 0.000 0.956 241 K CB 0.127 32.645 32.500 0.029 0.000 0.746 241 K HN 0.271 nan 8.250 nan 0.000 0.461 242 A N 0.721 123.583 122.820 0.071 0.000 2.066 242 A HA 0.012 4.332 4.320 0.001 0.000 0.218 242 A C 0.667 178.217 177.584 -0.056 0.000 1.157 242 A CA 0.677 52.764 52.037 0.083 0.000 0.670 242 A CB -0.034 19.068 19.000 0.171 0.000 0.804 242 A HN 0.057 nan 8.150 nan 0.000 0.453 243 I N 0.711 121.195 120.570 -0.143 0.000 2.441 243 I HA 0.338 4.508 4.170 0.001 0.000 0.295 243 I C -0.806 175.278 176.117 -0.055 0.000 0.994 243 I CA -0.501 60.686 61.300 -0.188 0.000 1.144 243 I CB 1.422 39.176 38.000 -0.409 0.000 1.314 243 I HN 0.203 nan 8.210 nan 0.000 0.445 244 Q N 5.956 125.727 119.800 -0.049 0.000 2.257 244 Q HA 0.518 4.858 4.340 0.001 0.000 0.262 244 Q C -2.432 173.553 176.000 -0.026 0.000 0.997 244 Q CA -2.249 53.579 55.803 0.041 0.000 0.873 244 Q CB 1.289 30.096 28.738 0.115 0.000 1.312 244 Q HN 0.274 nan 8.270 nan 0.000 0.450 245 P HA 0.076 nan 4.420 nan 0.000 0.271 245 P C 0.722 178.061 177.300 0.065 0.000 1.216 245 P CA -0.019 63.133 63.100 0.087 0.000 0.776 245 P CB 0.360 32.157 31.700 0.160 0.000 0.881 246 M N 0.854 120.497 119.600 0.072 0.000 2.337 246 M HA -0.199 4.282 4.480 0.001 0.000 0.261 246 M C 0.925 177.225 176.300 0.000 0.000 1.067 246 M CA 1.925 57.247 55.300 0.037 0.000 1.074 246 M CB -0.930 31.685 32.600 0.025 0.000 1.395 246 M HN 0.090 nan 8.290 nan 0.000 0.431 247 E N 1.617 121.831 120.200 0.023 0.000 2.118 247 E HA -0.192 4.158 4.350 0.001 0.000 0.195 247 E C 1.903 178.496 176.600 -0.011 0.000 0.992 247 E CA 1.669 58.071 56.400 0.003 0.000 0.804 247 E CB -0.283 29.444 29.700 0.044 0.000 0.741 247 E HN 0.602 nan 8.360 nan 0.000 0.458 248 K N 0.895 121.288 120.400 -0.012 0.000 2.089 248 K HA -0.151 4.170 4.320 0.001 0.000 0.210 248 K C 1.652 178.166 176.600 -0.143 0.000 1.048 248 K CA 1.617 57.847 56.287 -0.095 0.000 0.926 248 K CB -0.492 31.939 32.500 -0.115 0.000 0.714 248 K HN 0.124 nan 8.250 nan 0.000 0.448 249 A N -0.241 122.576 122.820 -0.005 0.000 2.277 249 A HA 0.014 4.334 4.320 0.001 0.000 0.208 249 A C 1.456 179.132 177.584 0.152 0.000 1.202 249 A CA 1.212 53.324 52.037 0.125 0.000 0.762 249 A CB -0.111 19.008 19.000 0.197 0.000 0.770 249 A HN 0.185 nan 8.150 nan 0.000 0.487 250 V N -1.502 118.449 119.914 0.061 0.000 3.382 250 V HA 0.052 4.172 4.120 0.001 0.000 0.296 250 V C 1.465 177.546 176.094 -0.022 0.000 1.529 250 V CA 0.188 62.481 62.300 -0.012 0.000 1.048 250 V CB 0.047 31.814 31.823 -0.095 0.000 0.878 250 V HN 0.613 nan 8.190 nan 0.000 0.442 251 E N 0.651 120.898 120.200 0.078 0.000 2.160 251 E HA -0.241 4.109 4.350 0.001 0.000 0.195 251 E C 1.779 178.428 176.600 0.082 0.000 0.991 251 E CA 1.656 58.091 56.400 0.059 0.000 0.810 251 E CB -0.029 29.677 29.700 0.010 0.000 0.742 251 E HN 0.851 nan 8.360 nan 0.000 0.466 252 H N -0.316 118.715 119.070 -0.065 0.000 2.535 252 H HA 0.115 4.671 4.556 0.000 0.000 0.273 252 H C 0.885 176.177 175.328 -0.059 0.000 0.983 252 H CA 0.069 56.080 56.048 -0.062 0.000 1.238 252 H CB -0.478 29.251 29.762 -0.055 0.000 1.412 252 H HN 0.035 nan 8.280 nan 0.000 0.562 253 L N 2.576 123.516 121.223 -0.472 0.000 2.417 253 L HA 0.268 4.609 4.340 0.001 0.000 0.268 253 L C -2.114 174.659 176.870 -0.162 0.000 1.158 253 L CA -2.002 52.632 54.840 -0.343 0.000 0.819 253 L CB 0.524 42.366 42.059 -0.362 0.000 1.112 253 L HN 0.015 nan 8.230 nan 0.000 0.458 254 P HA 0.176 nan 4.420 nan 0.000 0.271 254 P C -1.199 176.121 177.300 0.034 0.000 1.216 254 P CA -0.121 62.990 63.100 0.018 0.000 0.776 254 P CB 0.587 32.287 31.700 -0.000 0.000 0.881 255 K N 0.857 121.347 120.400 0.151 0.000 2.328 255 K HA 0.627 4.948 4.320 0.001 0.000 0.246 255 K C -0.821 175.523 176.600 -0.426 0.000 0.955 255 K CA -1.153 54.897 56.287 -0.395 0.000 0.817 255 K CB 2.168 34.086 32.500 -0.970 0.000 1.208 255 K HN 0.277 nan 8.250 nan 0.000 0.432 256 V N -1.710 117.958 119.914 -0.409 0.000 2.540 256 V HA 0.574 4.694 4.120 0.001 0.000 0.302 256 V C -1.137 174.802 176.094 -0.259 0.000 1.035 256 V CA -0.823 61.365 62.300 -0.187 0.000 0.873 256 V CB 1.067 32.856 31.823 -0.057 0.000 0.992 256 V HN 0.691 nan 8.190 nan 0.000 0.428 257 W N 5.338 126.605 121.300 -0.056 0.000 2.433 257 W HA 0.715 5.376 4.660 0.001 0.000 0.315 257 W C -0.116 176.391 176.519 -0.022 0.000 1.087 257 W CA -0.563 56.759 57.345 -0.038 0.000 1.205 257 W CB 2.011 31.445 29.460 -0.043 0.000 1.288 257 W HN 0.818 nan 8.180 nan 0.000 0.504 258 I N -0.376 120.296 120.570 0.169 0.000 2.750 258 I HA 0.541 4.711 4.170 0.001 0.000 0.308 258 I C -0.182 176.000 176.117 0.108 0.000 1.016 258 I CA -1.350 60.010 61.300 0.101 0.000 1.098 258 I CB 1.662 39.682 38.000 0.033 0.000 1.279 258 I HN 0.203 nan 8.210 nan 0.000 0.454 259 K N 2.282 122.740 120.400 0.095 0.000 2.258 259 K HA 0.102 4.423 4.320 0.001 0.000 0.264 259 K C 0.135 176.811 176.600 0.126 0.000 1.007 259 K CA -0.399 55.958 56.287 0.115 0.000 0.941 259 K CB 0.547 33.109 32.500 0.103 0.000 0.966 259 K HN 0.540 nan 8.250 nan 0.000 0.480 260 D N 0.610 121.139 120.400 0.214 0.000 2.228 260 D HA -0.144 4.496 4.640 0.001 0.000 0.203 260 D C 1.472 177.892 176.300 0.201 0.000 0.988 260 D CA 1.545 55.737 54.000 0.320 0.000 0.864 260 D CB -0.120 41.034 40.800 0.590 0.000 0.928 260 D HN 0.548 nan 8.370 nan 0.000 0.469 261 S N -0.915 114.881 115.700 0.161 0.000 2.650 261 S HA 0.318 4.788 4.470 0.001 0.000 0.219 261 S C 1.469 176.134 174.600 0.110 0.000 0.960 261 S CA 0.302 58.574 58.200 0.121 0.000 0.925 261 S CB 0.541 63.814 63.200 0.122 0.000 0.775 261 S HN 0.215 nan 8.310 nan 0.000 0.525 262 A N 0.364 123.232 122.820 0.080 0.000 2.419 262 A HA 0.560 4.881 4.320 0.001 0.000 0.233 262 A C 1.723 179.325 177.584 0.029 0.000 1.217 262 A CA 0.121 52.192 52.037 0.057 0.000 0.944 262 A CB -0.035 18.984 19.000 0.032 0.000 1.025 262 A HN 0.343 nan 8.150 nan 0.000 0.524 263 V N 0.081 119.985 119.914 -0.017 0.000 2.379 263 V HA -0.159 3.961 4.120 0.001 0.000 0.245 263 V C 2.951 179.043 176.094 -0.003 0.000 1.044 263 V CA 2.026 64.250 62.300 -0.128 0.000 1.036 263 V CB -0.781 30.739 31.823 -0.505 0.000 0.664 263 V HN 0.542 nan 8.190 nan 0.000 0.453 264 A N -0.251 122.650 122.820 0.134 0.000 2.067 264 A HA 0.045 4.365 4.320 0.001 0.000 0.219 264 A C 2.334 180.211 177.584 0.489 0.000 1.158 264 A CA 1.673 53.913 52.037 0.338 0.000 0.661 264 A CB -0.483 18.724 19.000 0.346 0.000 0.801 264 A HN 0.529 nan 8.150 nan 0.000 0.452 265 A N -0.517 122.478 122.820 0.292 0.000 1.872 265 A HA 0.059 4.379 4.320 0.001 0.000 0.214 265 A C 2.185 179.754 177.584 -0.026 0.000 1.187 265 A CA 1.530 53.559 52.037 -0.014 0.000 0.614 265 A CB -0.929 18.008 19.000 -0.104 0.000 0.826 265 A HN 0.314 nan 8.150 nan 0.000 0.442 266 V N 0.927 120.839 119.914 -0.003 0.000 2.287 266 V HA -0.280 3.841 4.120 0.001 0.000 0.248 266 V C 3.035 179.117 176.094 -0.020 0.000 1.053 266 V CA 2.621 64.904 62.300 -0.028 0.000 1.027 266 V CB -1.385 30.415 31.823 -0.038 0.000 0.646 266 V HN 0.851 nan 8.190 nan 0.000 0.447 267 T N -2.876 111.681 114.554 0.005 0.000 2.977 267 T HA -0.233 4.118 4.350 0.001 0.000 0.271 267 T C 1.425 176.056 174.700 -0.115 0.000 1.105 267 T CA 1.429 63.493 62.100 -0.059 0.000 1.116 267 T CB -0.529 68.295 68.868 -0.072 0.000 0.878 267 T HN 0.645 nan 8.240 nan 0.000 0.509 268 H N 0.622 119.675 119.070 -0.028 0.000 2.517 268 H HA 0.353 4.910 4.556 0.000 0.000 0.282 268 H C 1.771 177.041 175.328 -0.097 0.000 1.023 268 H CA 0.255 56.281 56.048 -0.036 0.000 1.169 268 H CB 0.114 29.868 29.762 -0.013 0.000 1.454 268 H HN 0.633 nan 8.280 nan 0.000 0.556 269 G N 0.974 109.756 108.800 -0.030 0.000 2.137 269 G HA2 -0.245 3.715 3.960 0.001 0.000 0.237 269 G HA3 -0.245 3.715 3.960 0.001 0.000 0.237 269 G C 0.400 175.250 174.900 -0.082 0.000 1.002 269 G CA 0.176 45.239 45.100 -0.062 0.000 0.702 269 G HN 0.613 nan 8.290 nan 0.000 0.515 270 A N -0.129 122.628 122.820 -0.105 0.000 2.340 270 A HA 0.595 4.915 4.320 0.001 0.000 0.268 270 A C 0.377 177.906 177.584 -0.091 0.000 1.100 270 A CA -0.114 51.845 52.037 -0.131 0.000 0.803 270 A CB 0.491 19.375 19.000 -0.193 0.000 1.043 270 A HN 0.243 nan 8.150 nan 0.000 0.488 271 D N 0.158 120.509 120.400 -0.082 0.000 2.362 271 D HA 0.291 4.931 4.640 0.001 0.000 0.242 271 D C -0.231 176.035 176.300 -0.057 0.000 1.132 271 D CA 0.159 54.122 54.000 -0.061 0.000 0.907 271 D CB 0.947 41.716 40.800 -0.052 0.000 1.195 271 D HN 0.373 nan 8.370 nan 0.000 0.429 272 L N 1.585 122.783 121.223 -0.043 0.000 2.261 272 L HA 0.467 4.807 4.340 0.001 0.000 0.289 272 L C -0.388 176.467 176.870 -0.024 0.000 1.059 272 L CA -0.371 54.449 54.840 -0.033 0.000 0.816 272 L CB 0.365 42.407 42.059 -0.028 0.000 1.191 272 L HN 0.316 nan 8.230 nan 0.000 0.431 273 A N 4.364 127.171 122.820 -0.022 0.000 2.302 273 A HA 0.432 4.753 4.320 0.001 0.000 0.285 273 A C 1.294 178.878 177.584 -0.001 0.000 1.105 273 A CA -0.261 51.768 52.037 -0.014 0.000 0.816 273 A CB 0.873 19.863 19.000 -0.017 0.000 1.067 273 A HN 0.737 nan 8.150 nan 0.000 0.489 274 V N 1.980 121.895 119.914 0.002 0.000 2.311 274 V HA -0.213 3.907 4.120 0.001 0.000 0.256 274 V C -0.648 175.457 176.094 0.017 0.000 1.077 274 V CA 2.829 65.135 62.300 0.011 0.000 1.067 274 V CB -1.368 30.461 31.823 0.010 0.000 0.659 274 V HN 0.842 nan 8.190 nan 0.000 0.451 275 P HA 0.015 nan 4.420 nan 0.000 0.242 275 P C 1.210 178.528 177.300 0.031 0.000 1.197 275 P CA 1.315 64.429 63.100 0.023 0.000 0.765 275 P CB -0.300 31.412 31.700 0.020 0.000 0.936 276 G N -0.980 107.837 108.800 0.028 0.000 2.986 276 G HA2 0.119 4.079 3.960 0.001 0.000 0.213 276 G HA3 0.119 4.079 3.960 0.001 0.000 0.213 276 G C 0.432 175.360 174.900 0.047 0.000 1.156 276 G CA -0.088 45.034 45.100 0.036 0.000 0.763 276 G HN 0.216 nan 8.290 nan 0.000 0.547 277 I N 1.102 121.700 120.570 0.047 0.000 2.365 277 I HA 0.371 4.542 4.170 0.001 0.000 0.291 277 I C 1.281 177.442 176.117 0.072 0.000 1.004 277 I CA -0.631 60.707 61.300 0.064 0.000 1.311 277 I CB 2.037 40.071 38.000 0.057 0.000 1.401 277 I HN 0.048 nan 8.210 nan 0.000 0.491 278 A N 5.894 128.773 122.820 0.099 0.000 1.973 278 A HA 0.271 4.591 4.320 0.001 0.000 0.210 278 A C 0.739 178.358 177.584 0.058 0.000 1.200 278 A CA 0.753 52.834 52.037 0.074 0.000 0.707 278 A CB 0.329 19.375 19.000 0.076 0.000 0.862 278 A HN 0.706 nan 8.150 nan 0.000 0.461 279 K N -0.996 119.475 120.400 0.119 0.000 2.551 279 K HA 0.614 4.934 4.320 0.001 0.000 0.269 279 K C -1.642 175.122 176.600 0.273 0.000 0.949 279 K CA -0.477 55.870 56.287 0.100 0.000 0.849 279 K CB 2.504 34.961 32.500 -0.072 0.000 1.411 279 K HN 0.398 nan 8.250 nan 0.000 0.432 280 L N -2.202 119.153 121.223 0.220 0.000 2.568 280 L HA 0.598 4.938 4.340 0.001 0.000 0.257 280 L C -0.965 176.033 176.870 0.213 0.000 1.024 280 L CA -1.141 53.845 54.840 0.244 0.000 0.854 280 L CB 1.682 43.820 42.059 0.133 0.000 1.460 280 L HN 0.586 nan 8.230 nan 0.000 0.409 281 H N 0.410 119.631 119.070 0.252 0.000 2.615 281 H HA 0.631 5.188 4.556 0.001 0.000 0.363 281 H C 0.273 175.659 175.328 0.096 0.000 1.148 281 H CA 0.381 56.535 56.048 0.177 0.000 1.401 281 H CB 1.542 31.378 29.762 0.122 0.000 1.461 281 H HN 0.915 nan 8.280 nan 0.000 0.588 282 A N 1.326 124.289 122.820 0.240 0.000 2.332 282 A HA 0.445 4.765 4.320 0.001 0.000 0.258 282 A C 1.318 178.957 177.584 0.093 0.000 1.087 282 A CA 0.179 52.292 52.037 0.127 0.000 0.802 282 A CB -0.458 18.598 19.000 0.094 0.000 1.042 282 A HN 1.084 nan 8.150 nan 0.000 0.489 283 G N -0.288 108.548 108.800 0.059 0.000 2.143 283 G HA2 -0.196 3.764 3.960 0.001 0.000 0.249 283 G HA3 -0.196 3.764 3.960 0.001 0.000 0.249 283 G C 0.026 174.945 174.900 0.031 0.000 0.981 283 G CA 0.286 45.407 45.100 0.036 0.000 0.665 283 G HN 0.784 nan 8.290 nan 0.000 0.528 284 I N 0.712 121.307 120.570 0.042 0.000 2.496 284 I HA 0.342 4.513 4.170 0.001 0.000 0.285 284 I C 0.728 176.858 176.117 0.021 0.000 1.080 284 I CA 0.120 61.438 61.300 0.030 0.000 1.404 284 I CB 0.904 38.926 38.000 0.037 0.000 1.403 284 I HN 0.001 nan 8.210 nan 0.000 0.539 285 K N 5.927 126.335 120.400 0.013 0.000 2.221 285 K HA 0.546 4.866 4.320 0.001 0.000 0.243 285 K C -0.501 176.104 176.600 0.007 0.000 0.968 285 K CA -1.016 55.278 56.287 0.011 0.000 0.846 285 K CB 1.455 33.962 32.500 0.011 0.000 1.141 285 K HN 0.438 nan 8.250 nan 0.000 0.434 286 R N 0.331 120.835 120.500 0.006 0.000 2.583 286 R HA -0.019 4.322 4.340 0.001 0.000 0.274 286 R C 0.931 177.232 176.300 0.002 0.000 0.998 286 R CA 1.310 57.412 56.100 0.003 0.000 1.081 286 R CB -0.073 30.229 30.300 0.003 0.000 0.940 286 R HN 1.037 nan 8.270 nan 0.000 0.413 287 G N 1.931 110.731 108.800 -0.000 0.000 2.268 287 G HA2 -0.261 3.699 3.960 0.001 0.000 0.240 287 G HA3 -0.261 3.699 3.960 0.001 0.000 0.240 287 G C -0.227 174.672 174.900 -0.001 0.000 1.010 287 G CA 0.134 45.234 45.100 -0.000 0.000 0.618 287 G HN 0.632 nan 8.290 nan 0.000 0.516 288 D N 0.794 121.193 120.400 -0.002 0.000 2.488 288 D HA 0.356 4.996 4.640 0.001 0.000 0.238 288 D C 0.742 177.034 176.300 -0.013 0.000 1.138 288 D CA -0.264 53.732 54.000 -0.006 0.000 0.873 288 D CB 0.935 41.731 40.800 -0.007 0.000 1.183 288 D HN 0.346 nan 8.370 nan 0.000 0.458 289 L N 3.991 125.203 121.223 -0.017 0.000 2.500 289 L HA 0.168 4.508 4.340 0.001 0.000 0.272 289 L C -0.483 176.358 176.870 -0.048 0.000 1.149 289 L CA -0.042 54.782 54.840 -0.026 0.000 0.897 289 L CB 0.191 42.237 42.059 -0.022 0.000 1.178 289 L HN 0.212 nan 8.230 nan 0.000 0.473 290 V N 3.184 123.069 119.914 -0.049 0.000 2.715 290 V HA 0.957 5.077 4.120 0.001 0.000 0.310 290 V C 0.145 176.185 176.094 -0.090 0.000 1.054 290 V CA -0.552 61.705 62.300 -0.072 0.000 0.928 290 V CB 1.195 32.981 31.823 -0.061 0.000 1.007 290 V HN 1.033 nan 8.190 nan 0.000 0.437 291 A N 4.890 127.627 122.820 -0.138 0.000 2.309 291 A HA 0.807 5.127 4.320 0.001 0.000 0.298 291 A C -0.236 177.222 177.584 -0.209 0.000 1.165 291 A CA -0.625 51.317 52.037 -0.158 0.000 0.821 291 A CB 0.203 19.086 19.000 -0.195 0.000 1.102 291 A HN 0.902 nan 8.150 nan 0.000 0.500 292 I N 3.931 124.407 120.570 -0.157 0.000 2.312 292 I HA 0.252 4.423 4.170 0.001 0.000 0.290 292 I C -0.428 175.573 176.117 -0.193 0.000 1.008 292 I CA -0.192 61.005 61.300 -0.172 0.000 1.226 292 I CB 1.090 39.036 38.000 -0.091 0.000 1.371 292 I HN 0.532 nan 8.210 nan 0.000 0.468 293 M N 4.711 124.126 119.600 -0.309 0.000 2.508 293 M HA 0.394 4.875 4.480 0.001 0.000 0.327 293 M C 0.285 176.563 176.300 -0.038 0.000 1.160 293 M CA -0.742 54.410 55.300 -0.247 0.000 0.980 293 M CB 1.589 33.846 32.600 -0.572 0.000 1.693 293 M HN 0.555 nan 8.290 nan 0.000 0.452 294 T N -1.332 113.264 114.554 0.070 0.000 2.816 294 T HA 0.485 4.836 4.350 0.001 0.000 0.282 294 T C 1.181 176.071 174.700 0.316 0.000 0.993 294 T CA -0.679 61.509 62.100 0.146 0.000 0.994 294 T CB 0.758 69.704 68.868 0.130 0.000 1.025 294 T HN 0.588 nan 8.240 nan 0.000 0.529 295 L N 0.247 121.633 121.223 0.273 0.000 2.456 295 L HA 0.057 4.397 4.340 0.001 0.000 0.224 295 L C 2.471 179.449 176.870 0.180 0.000 1.148 295 L CA 0.973 55.946 54.840 0.222 0.000 0.825 295 L CB -0.382 41.759 42.059 0.136 0.000 0.937 295 L HN 0.726 nan 8.230 nan 0.000 0.450 296 K N -0.560 119.968 120.400 0.213 0.000 2.487 296 K HA -0.002 4.318 4.320 0.001 0.000 0.192 296 K C -0.246 176.469 176.600 0.193 0.000 1.027 296 K CA 0.112 56.504 56.287 0.175 0.000 1.054 296 K CB 0.100 32.712 32.500 0.186 0.000 0.824 296 K HN 0.197 nan 8.250 nan 0.000 0.510 297 D N 1.779 122.337 120.400 0.263 0.000 2.800 297 D HA -0.143 4.498 4.640 0.001 0.000 0.232 297 D C -0.813 175.595 176.300 0.179 0.000 1.137 297 D CA 1.056 55.213 54.000 0.261 0.000 0.718 297 D CB -1.019 39.935 40.800 0.257 0.000 1.084 297 D HN 0.460 nan 8.370 nan 0.000 0.432 298 E N 0.006 120.320 120.200 0.191 0.000 2.319 298 E HA 0.452 4.802 4.350 0.001 0.000 0.268 298 E C 0.273 176.939 176.600 0.110 0.000 1.050 298 E CA -0.854 55.663 56.400 0.195 0.000 0.878 298 E CB 1.346 31.241 29.700 0.324 0.000 1.066 298 E HN 0.080 nan 8.360 nan 0.000 0.406 299 L N 3.093 124.363 121.223 0.078 0.000 2.331 299 L HA 0.086 4.426 4.340 0.001 0.000 0.278 299 L C 0.003 176.892 176.870 0.031 0.000 1.106 299 L CA 0.352 55.197 54.840 0.009 0.000 0.824 299 L CB 1.077 43.108 42.059 -0.047 0.000 1.142 299 L HN 0.545 nan 8.230 nan 0.000 0.443 300 V N 4.301 124.222 119.914 0.012 0.000 2.627 300 V HA 0.608 4.728 4.120 0.001 0.000 0.239 300 V C 0.616 176.759 176.094 0.081 0.000 1.077 300 V CA 0.752 63.057 62.300 0.007 0.000 1.103 300 V CB -0.037 31.757 31.823 -0.048 0.000 0.802 300 V HN 0.924 nan 8.190 nan 0.000 0.482 301 A N -0.485 122.389 122.820 0.091 0.000 2.608 301 A HA 0.706 5.026 4.320 0.001 0.000 0.292 301 A C -2.111 175.547 177.584 0.125 0.000 1.066 301 A CA -0.383 51.741 52.037 0.145 0.000 0.676 301 A CB 1.236 20.249 19.000 0.023 0.000 1.277 301 A HN 0.062 nan 8.150 nan 0.000 0.413 302 L N 0.909 122.240 121.223 0.180 0.000 2.325 302 L HA 0.838 5.178 4.340 0.001 0.000 0.279 302 L C 0.863 177.753 176.870 0.032 0.000 1.054 302 L CA 0.759 55.659 54.840 0.100 0.000 0.804 302 L CB 1.457 43.619 42.059 0.173 0.000 1.200 302 L HN 1.198 nan 8.230 nan 0.000 0.436 303 G N 1.598 110.397 108.800 -0.000 0.000 2.749 303 G HA2 0.540 4.500 3.960 0.001 0.000 0.300 303 G HA3 0.540 4.500 3.960 0.001 0.000 0.300 303 G C -1.723 173.167 174.900 -0.017 0.000 1.352 303 G CA -0.573 44.519 45.100 -0.014 0.000 0.789 303 G HN 0.424 nan 8.290 nan 0.000 0.509 304 K N -0.060 120.329 120.400 -0.018 0.000 2.426 304 K HA 0.661 4.981 4.320 0.001 0.000 0.254 304 K C -0.114 176.477 176.600 -0.015 0.000 0.936 304 K CA -0.596 55.682 56.287 -0.015 0.000 0.801 304 K CB 1.802 34.295 32.500 -0.012 0.000 1.139 304 K HN 0.765 nan 8.250 nan 0.000 0.424 305 A N 4.435 127.247 122.820 -0.013 0.000 2.462 305 A HA 0.249 4.569 4.320 0.001 0.000 0.243 305 A C 0.514 178.094 177.584 -0.007 0.000 1.076 305 A CA -0.160 51.871 52.037 -0.010 0.000 0.773 305 A CB 0.192 19.189 19.000 -0.005 0.000 1.010 305 A HN 0.833 nan 8.150 nan 0.000 0.493 306 M N 1.403 121.000 119.600 -0.007 0.000 2.347 306 M HA 0.363 4.844 4.480 0.001 0.000 0.302 306 M C -0.258 176.041 176.300 -0.002 0.000 1.051 306 M CA 0.786 56.082 55.300 -0.006 0.000 0.988 306 M CB -0.796 31.798 32.600 -0.009 0.000 1.475 306 M HN 0.711 nan 8.290 nan 0.000 0.530 307 M N 0.029 119.630 119.600 0.001 0.000 2.578 307 M HA 0.318 4.799 4.480 0.001 0.000 0.276 307 M C -0.181 176.125 176.300 0.010 0.000 1.245 307 M CA -0.481 54.823 55.300 0.005 0.000 0.871 307 M CB 2.852 35.456 32.600 0.007 0.000 1.722 307 M HN 0.115 nan 8.290 nan 0.000 0.473 308 T N -1.763 112.798 114.554 0.013 0.000 2.874 308 T HA 0.328 4.679 4.350 0.001 0.000 0.281 308 T C 0.892 175.607 174.700 0.024 0.000 0.994 308 T CA -0.586 61.525 62.100 0.018 0.000 1.015 308 T CB 1.195 70.073 68.868 0.017 0.000 1.028 308 T HN 0.607 nan 8.240 nan 0.000 0.523 309 S N 0.720 116.440 115.700 0.033 0.000 2.380 309 S HA -0.179 4.291 4.470 0.001 0.000 0.229 309 S C 2.235 176.857 174.600 0.036 0.000 1.043 309 S CA 1.242 59.468 58.200 0.043 0.000 1.038 309 S CB -0.448 62.787 63.200 0.058 0.000 0.872 309 S HN 0.669 nan 8.310 nan 0.000 0.456 310 Q N 0.958 120.776 119.800 0.029 0.000 2.079 310 Q HA -0.065 4.275 4.340 0.001 0.000 0.200 310 Q C 2.118 178.131 176.000 0.021 0.000 0.974 310 Q CA 1.278 57.095 55.803 0.024 0.000 0.840 310 Q CB -0.478 28.272 28.738 0.020 0.000 0.898 310 Q HN 0.668 nan 8.270 nan 0.000 0.430 311 E N 0.039 120.250 120.200 0.018 0.000 2.038 311 E HA -0.165 4.186 4.350 0.001 0.000 0.195 311 E C 2.080 178.689 176.600 0.017 0.000 1.000 311 E CA 1.296 57.705 56.400 0.015 0.000 0.803 311 E CB -0.194 29.513 29.700 0.012 0.000 0.750 311 E HN 0.324 nan 8.360 nan 0.000 0.448 312 M N 0.200 119.812 119.600 0.020 0.000 2.202 312 M HA -0.165 4.316 4.480 0.001 0.000 0.262 312 M C 2.364 178.679 176.300 0.025 0.000 1.063 312 M CA 0.949 56.262 55.300 0.022 0.000 1.097 312 M CB -0.177 32.439 32.600 0.027 0.000 1.382 312 M HN 0.118 nan 8.290 nan 0.000 0.413 313 L N 0.882 122.121 121.223 0.026 0.000 2.095 313 L HA -0.149 4.191 4.340 0.001 0.000 0.204 313 L C 2.530 179.412 176.870 0.020 0.000 1.080 313 L CA 1.814 56.669 54.840 0.026 0.000 0.759 313 L CB -0.529 41.547 42.059 0.028 0.000 0.914 313 L HN 0.386 nan 8.230 nan 0.000 0.439 314 E N -0.420 119.790 120.200 0.017 0.000 2.112 314 E HA -0.113 4.238 4.350 0.001 0.000 0.190 314 E C 0.552 177.160 176.600 0.013 0.000 0.979 314 E CA 0.327 56.736 56.400 0.014 0.000 0.814 314 E CB -0.157 29.550 29.700 0.012 0.000 0.762 314 E HN 0.388 nan 8.360 nan 0.000 0.460 315 K N 0.635 121.042 120.400 0.013 0.000 2.138 315 K HA 0.118 4.439 4.320 0.001 0.000 0.251 315 K C 0.799 177.406 176.600 0.012 0.000 1.015 315 K CA 0.643 56.937 56.287 0.011 0.000 0.917 315 K CB 1.138 33.644 32.500 0.009 0.000 1.021 315 K HN 0.156 nan 8.250 nan 0.000 0.485 316 T N -2.279 112.281 114.554 0.010 0.000 3.004 316 T HA 0.209 4.560 4.350 0.001 0.000 0.266 316 T C 0.175 174.881 174.700 0.009 0.000 0.986 316 T CA -0.277 61.830 62.100 0.011 0.000 0.902 316 T CB 0.422 69.296 68.868 0.011 0.000 1.118 316 T HN 0.202 nan 8.240 nan 0.000 0.522 317 K N 0.632 121.036 120.400 0.007 0.000 2.508 317 K HA 0.710 5.030 4.320 0.001 0.000 0.260 317 K C -0.149 176.452 176.600 0.001 0.000 0.949 317 K CA -0.171 56.118 56.287 0.003 0.000 0.834 317 K CB 2.159 34.661 32.500 0.002 0.000 1.365 317 K HN 0.451 nan 8.250 nan 0.000 0.437 318 G N 1.056 109.855 108.800 -0.003 0.000 2.392 318 G HA2 -0.004 3.956 3.960 0.001 0.000 0.677 318 G HA3 -0.004 3.956 3.960 0.001 0.000 0.677 318 G C -1.307 173.588 174.900 -0.009 0.000 1.334 318 G CA -1.107 43.989 45.100 -0.006 0.000 0.961 318 G HN 0.262 nan 8.290 nan 0.000 0.616 319 I N 1.521 122.084 120.570 -0.012 0.000 2.396 319 I HA 0.462 4.632 4.170 0.001 0.000 0.289 319 I C 1.476 177.586 176.117 -0.011 0.000 1.056 319 I CA 0.580 61.870 61.300 -0.016 0.000 1.365 319 I CB 0.509 38.497 38.000 -0.021 0.000 1.407 319 I HN 0.950 nan 8.210 nan 0.000 0.509 320 A N 6.637 129.451 122.820 -0.010 0.000 1.942 320 A HA 0.314 4.634 4.320 0.001 0.000 0.209 320 A C 0.659 178.237 177.584 -0.010 0.000 1.214 320 A CA 0.455 52.488 52.037 -0.006 0.000 0.686 320 A CB 0.426 19.426 19.000 -0.000 0.000 0.871 320 A HN 0.440 nan 8.150 nan 0.000 0.460 321 V N 1.093 120.997 119.914 -0.017 0.000 2.638 321 V HA 0.310 4.431 4.120 0.001 0.000 0.306 321 V C -1.541 174.537 176.094 -0.026 0.000 1.052 321 V CA -0.981 61.306 62.300 -0.022 0.000 0.885 321 V CB 1.890 33.696 31.823 -0.027 0.000 0.999 321 V HN 0.377 nan 8.190 nan 0.000 0.424 322 D N 3.301 123.686 120.400 -0.025 0.000 2.339 322 D HA 0.221 4.861 4.640 0.001 0.000 0.241 322 D C -0.290 175.991 176.300 -0.032 0.000 1.183 322 D CA -0.020 53.962 54.000 -0.029 0.000 0.859 322 D CB 1.702 42.487 40.800 -0.025 0.000 1.067 322 D HN 0.279 nan 8.370 nan 0.000 0.484 323 V N 5.888 125.779 119.914 -0.039 0.000 2.415 323 V HA 0.032 4.153 4.120 0.001 0.000 0.267 323 V C 1.417 177.481 176.094 -0.049 0.000 1.042 323 V CA 0.170 62.444 62.300 -0.043 0.000 1.000 323 V CB 0.992 32.784 31.823 -0.051 0.000 1.015 323 V HN 0.542 nan 8.190 nan 0.000 0.478 324 E N 2.994 123.167 120.200 -0.044 0.000 2.256 324 E HA 0.161 4.512 4.350 0.001 0.000 0.198 324 E C 0.175 176.722 176.600 -0.087 0.000 0.908 324 E CA 0.367 56.735 56.400 -0.053 0.000 0.915 324 E CB 0.544 30.224 29.700 -0.034 0.000 0.890 324 E HN 0.425 nan 8.360 nan 0.000 0.484 325 K N 1.488 121.833 120.400 -0.091 0.000 2.450 325 K HA 0.419 4.739 4.320 0.001 0.000 0.257 325 K C -0.743 175.683 176.600 -0.289 0.000 0.953 325 K CA -0.622 55.532 56.287 -0.222 0.000 0.844 325 K CB 2.544 34.928 32.500 -0.194 0.000 1.103 325 K HN -0.169 nan 8.250 nan 0.000 0.429 326 V N 5.008 124.691 119.914 -0.384 0.000 2.370 326 V HA 0.309 4.429 4.120 0.001 0.000 0.283 326 V C 0.453 176.286 176.094 -0.435 0.000 1.023 326 V CA -0.328 61.802 62.300 -0.283 0.000 0.857 326 V CB 0.613 32.324 31.823 -0.187 0.000 0.985 326 V HN 0.644 nan 8.190 nan 0.000 0.443 327 F N 1.998 121.916 119.950 -0.054 0.000 2.383 327 F HA 0.303 4.830 4.527 0.000 0.000 0.287 327 F C 1.292 177.064 175.800 -0.047 0.000 1.069 327 F CA 0.043 58.036 58.000 -0.011 0.000 1.402 327 F CB 0.241 39.263 39.000 0.037 0.000 1.116 327 F HN 0.335 nan 8.300 nan 0.000 0.549 328 M N 3.148 122.742 119.600 -0.010 0.000 2.238 328 M HA 0.196 4.676 4.480 0.001 0.000 0.350 328 M C -2.414 173.649 176.300 -0.395 0.000 1.321 328 M CA -1.708 53.368 55.300 -0.373 0.000 1.097 328 M CB 0.600 33.009 32.600 -0.319 0.000 1.713 328 M HN -0.255 nan 8.290 nan 0.000 0.455 329 P HA 0.055 nan 4.420 nan 0.000 0.269 329 P C -0.482 176.668 177.300 -0.250 0.000 1.209 329 P CA 0.150 63.024 63.100 -0.376 0.000 0.776 329 P CB 0.389 31.854 31.700 -0.392 0.000 0.876 330 R N 1.966 122.386 120.500 -0.133 0.000 2.328 330 R HA -0.083 4.257 4.340 0.001 0.000 0.207 330 R C 0.886 177.260 176.300 0.122 0.000 1.056 330 R CA 1.180 57.229 56.100 -0.084 0.000 1.016 330 R CB -0.317 29.818 30.300 -0.275 0.000 0.872 330 R HN 0.647 nan 8.270 nan 0.000 0.471 331 D N -1.517 118.989 120.400 0.177 0.000 2.433 331 D HA -0.062 4.579 4.640 0.001 0.000 0.211 331 D C 0.975 177.536 176.300 0.434 0.000 1.114 331 D CA -0.211 53.950 54.000 0.269 0.000 0.837 331 D CB -0.104 40.839 40.800 0.239 0.000 0.984 331 D HN 0.080 nan 8.370 nan 0.000 0.505 332 W N 1.043 122.474 121.300 0.220 0.000 2.402 332 W HA 0.051 4.712 4.660 0.001 0.000 0.286 332 W C 0.229 176.821 176.519 0.122 0.000 1.221 332 W CA 0.262 57.769 57.345 0.268 0.000 1.257 332 W CB -0.616 29.085 29.460 0.402 0.000 1.120 332 W HN -0.057 nan 8.180 nan 0.000 0.551 333 Y N -0.467 119.940 120.300 0.179 0.000 2.462 333 Y HA 0.392 4.943 4.550 0.001 0.000 0.346 333 Y C -1.876 173.876 175.900 -0.247 0.000 0.976 333 Y CA -3.507 54.514 58.100 -0.132 0.000 1.044 333 Y CB 0.780 39.201 38.460 -0.065 0.000 1.230 333 Y HN -0.409 nan 8.280 nan 0.000 0.455 334 P HA 0.139 nan 4.420 nan 0.000 0.272 334 P C -1.101 176.018 177.300 -0.302 0.000 1.223 334 P CA -0.575 62.295 63.100 -0.383 0.000 0.784 334 P CB 0.576 31.935 31.700 -0.569 0.000 0.923 335 K N 2.394 122.569 120.400 -0.376 0.000 2.081 335 K HA 0.067 4.387 4.320 0.001 0.000 0.230 335 K C 0.454 176.685 176.600 -0.615 0.000 1.199 335 K CA -0.209 55.642 56.287 -0.727 0.000 1.130 335 K CB -0.510 31.230 32.500 -1.265 0.000 1.386 335 K HN 0.287 nan 8.250 nan 0.000 0.280 336 L N 1.446 122.500 121.223 -0.282 0.000 2.711 336 L HA -0.018 4.323 4.340 0.001 0.000 0.242 336 L C 0.255 177.122 176.870 -0.005 0.000 1.153 336 L CA 0.613 55.372 54.840 -0.136 0.000 0.898 336 L CB -1.830 40.198 42.059 -0.053 0.000 1.044 336 L HN 0.565 nan 8.230 nan 0.000 0.437 337 W N 0.000 121.264 121.300 -0.060 0.000 2.388 337 W HA 0.000 4.661 4.660 0.002 0.000 0.303 337 W CA 0.000 57.317 57.345 -0.047 0.000 1.226 337 W CB 0.000 29.426 29.460 -0.057 0.000 1.126 337 W HN 0.000 nan 8.180 nan 0.000 0.535