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 3hux_1_C DATA FIRST_RESID 6 DATA SEQUENCE KRYRALLEKV DPNKVYTIDE AARLVKELAT AKFDETVEVH AKLGIDPRRS DATA SEQUENCE DQNVRGTVSL PHGLGKQVRV LAIAKGEKIK EAEEAGADYV GGEEIIQKIL DATA SEQUENCE DGWMDFDAVV ATPDVMGAVG SKLGRILGPR GLLPNPKAGT VGFNIGEIIR DATA SEQUENCE EIKAGRIEFR NDKTGAIHAP VGKASFPPEK LADNIRAFIR ALEAHKPEGA DATA SEQUENCE KGTFLRSVYV TTTMGPSVRI NPHS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.450 176.600 -0.250 0.000 0.988 6 K CA 0.000 56.194 56.287 -0.154 0.000 0.838 6 K CB 0.000 32.555 32.500 0.092 0.000 1.064 7 R N 0.043 120.402 120.500 -0.235 0.000 1.620 7 R HA -0.067 4.273 4.340 0.000 0.000 0.033 7 R C 0.366 176.657 176.300 -0.017 0.000 0.788 7 R CA 0.850 56.863 56.100 -0.146 0.000 3.210 7 R CB -0.728 29.441 30.300 -0.217 0.000 0.770 7 R HN 0.669 nan 8.270 nan 0.000 0.569 8 Y N 1.838 122.128 120.300 -0.017 0.000 2.457 8 Y HA 0.343 4.893 4.550 0.000 0.000 0.292 8 Y C 2.186 178.077 175.900 -0.014 0.000 1.125 8 Y CA 0.611 58.700 58.100 -0.019 0.000 1.254 8 Y CB -1.110 37.337 38.460 -0.022 0.000 1.012 8 Y HN -0.044 nan 8.280 nan 0.000 0.555 9 R N 2.056 122.765 120.500 0.349 0.000 2.097 9 R HA -0.198 4.142 4.340 0.000 0.000 0.236 9 R C 2.076 178.426 176.300 0.085 0.000 1.135 9 R CA 2.001 58.189 56.100 0.146 0.000 0.934 9 R CB -0.966 29.412 30.300 0.130 0.000 0.846 9 R HN 0.414 nan 8.270 nan 0.000 0.431 10 A N 0.605 123.470 122.820 0.075 0.000 2.216 10 A HA -0.060 4.260 4.320 0.000 0.000 0.214 10 A C 1.968 179.578 177.584 0.044 0.000 1.160 10 A CA 0.769 52.834 52.037 0.046 0.000 0.725 10 A CB -0.249 18.770 19.000 0.032 0.000 0.784 10 A HN 0.392 nan 8.150 nan 0.000 0.472 11 L N -1.792 119.469 121.223 0.063 0.000 2.357 11 L HA 0.280 4.620 4.340 0.000 0.000 0.211 11 L C 1.840 178.738 176.870 0.046 0.000 1.075 11 L CA 1.042 55.914 54.840 0.054 0.000 0.830 11 L CB -0.163 41.941 42.059 0.075 0.000 0.996 11 L HN 0.288 nan 8.230 nan 0.000 0.467 12 L N -0.722 120.530 121.223 0.048 0.000 2.418 12 L HA 0.037 4.377 4.340 0.000 0.000 0.218 12 L C 2.026 178.909 176.870 0.022 0.000 1.125 12 L CA 1.150 56.002 54.840 0.019 0.000 0.835 12 L CB -0.339 41.710 42.059 -0.016 0.000 0.953 12 L HN 0.289 nan 8.230 nan 0.000 0.454 13 E N -0.372 119.846 120.200 0.029 0.000 2.338 13 E HA -0.162 4.188 4.350 0.000 0.000 0.197 13 E C 1.024 177.649 176.600 0.041 0.000 1.007 13 E CA 0.506 56.924 56.400 0.031 0.000 0.849 13 E CB -0.032 29.685 29.700 0.028 0.000 0.774 13 E HN 0.425 nan 8.360 nan 0.000 0.506 14 K N 1.081 121.506 120.400 0.042 0.000 2.706 14 K HA 0.090 4.410 4.320 0.000 0.000 0.217 14 K C -0.768 175.876 176.600 0.074 0.000 1.019 14 K CA 0.096 56.414 56.287 0.052 0.000 1.181 14 K CB 0.357 32.879 32.500 0.036 0.000 0.940 14 K HN -0.090 nan 8.250 nan 0.000 0.491 15 V N 0.742 120.708 119.914 0.086 0.000 2.655 15 V HA 0.041 4.161 4.120 0.000 0.000 0.301 15 V C -0.880 175.304 176.094 0.149 0.000 1.082 15 V CA -1.224 61.155 62.300 0.132 0.000 0.899 15 V CB 1.961 33.827 31.823 0.071 0.000 1.014 15 V HN 0.071 nan 8.190 nan 0.000 0.429 16 D N 7.394 127.935 120.400 0.235 0.000 2.453 16 D HA 0.257 4.897 4.640 0.000 0.000 0.223 16 D C -0.841 175.546 176.300 0.146 0.000 1.183 16 D CA -1.954 52.125 54.000 0.131 0.000 0.933 16 D CB 1.709 42.531 40.800 0.038 0.000 1.038 16 D HN 0.299 nan 8.370 nan 0.000 0.513 17 P HA -0.174 nan 4.420 nan 0.000 0.220 17 P C 0.653 177.998 177.300 0.075 0.000 1.144 17 P CA 0.966 64.117 63.100 0.085 0.000 0.800 17 P CB 0.622 32.351 31.700 0.048 0.000 0.772 18 N N -0.376 118.354 118.700 0.051 0.000 2.349 18 N HA -0.014 4.726 4.740 0.000 0.000 0.180 18 N C 1.160 176.681 175.510 0.018 0.000 1.024 18 N CA 0.127 53.193 53.050 0.027 0.000 0.869 18 N CB -0.080 38.410 38.487 0.006 0.000 1.022 18 N HN 0.226 nan 8.380 nan 0.000 0.433 19 K N 1.328 121.721 120.400 -0.012 0.000 2.393 19 K HA 0.122 4.442 4.320 0.000 0.000 0.264 19 K C -0.484 176.101 176.600 -0.025 0.000 0.979 19 K CA 0.287 56.517 56.287 -0.094 0.000 0.893 19 K CB 0.272 32.597 32.500 -0.291 0.000 0.967 19 K HN -0.009 nan 8.250 nan 0.000 0.521 20 V N 3.281 123.143 119.914 -0.087 0.000 2.525 20 V HA 0.350 4.470 4.120 0.000 0.000 0.299 20 V C -1.253 174.838 176.094 -0.005 0.000 1.034 20 V CA -0.967 61.357 62.300 0.040 0.000 0.863 20 V CB 0.918 nan 31.823 nan 0.000 0.999 20 V HN 0.631 nan 8.190 nan 0.000 0.423 21 Y N 2.394 122.699 120.300 0.007 0.000 2.418 21 Y HA 0.654 5.204 4.550 0.000 0.000 0.327 21 Y C 1.331 177.240 175.900 0.015 0.000 1.309 21 Y CA -0.230 57.879 58.100 0.015 0.000 1.423 21 Y CB 1.545 40.019 38.460 0.023 0.000 1.423 21 Y HN 0.606 nan 8.280 nan 0.000 0.532 22 T N -1.267 113.408 114.554 0.203 0.000 3.532 22 T HA 0.433 4.783 4.350 0.000 0.000 0.241 22 T C 0.524 175.289 174.700 0.108 0.000 1.238 22 T CA -0.252 61.919 62.100 0.118 0.000 1.405 22 T CB -1.098 67.816 68.868 0.077 0.000 0.971 22 T HN 0.735 nan 8.240 nan 0.000 0.640 23 I N 0.353 120.987 120.570 0.106 0.000 4.848 23 I HA -0.517 3.653 4.170 0.000 0.000 0.040 23 I C 1.949 178.116 176.117 0.082 0.000 0.633 23 I CA 2.350 63.696 61.300 0.075 0.000 0.429 23 I CB -1.318 36.719 38.000 0.061 0.000 0.454 23 I HN 0.486 nan 8.210 nan 0.000 0.152 24 D N 1.691 122.140 120.400 0.081 0.000 2.154 24 D HA -0.240 4.400 4.640 0.000 0.000 0.190 24 D C 1.652 178.009 176.300 0.096 0.000 1.003 24 D CA 2.320 56.366 54.000 0.077 0.000 0.849 24 D CB -0.669 40.172 40.800 0.067 0.000 0.942 24 D HN 0.643 nan 8.370 nan 0.000 0.446 25 E N 0.825 121.104 120.200 0.132 0.000 2.114 25 E HA -0.168 4.182 4.350 0.000 0.000 0.199 25 E C 1.977 178.719 176.600 0.236 0.000 1.008 25 E CA 1.352 57.875 56.400 0.204 0.000 0.810 25 E CB -0.159 29.706 29.700 0.276 0.000 0.739 25 E HN 0.343 nan 8.360 nan 0.000 0.456 26 A N 0.287 123.192 122.820 0.143 0.000 2.251 26 A HA 0.312 4.632 4.320 0.000 0.000 0.209 26 A C 1.955 179.532 177.584 -0.013 0.000 1.187 26 A CA 0.855 52.858 52.037 -0.057 0.000 0.823 26 A CB 0.010 18.877 19.000 -0.222 0.000 0.846 26 A HN 0.240 nan 8.150 nan 0.000 0.486 27 A N 0.208 123.053 122.820 0.041 0.000 1.850 27 A HA 0.215 4.535 4.320 0.000 0.000 0.212 27 A C 2.431 180.041 177.584 0.043 0.000 1.208 27 A CA 1.670 53.733 52.037 0.044 0.000 0.609 27 A CB -0.846 18.190 19.000 0.060 0.000 0.860 27 A HN 0.621 nan 8.150 nan 0.000 0.448 28 R N -0.212 120.318 120.500 0.051 0.000 2.105 28 R HA -0.074 4.266 4.340 0.000 0.000 0.239 28 R C 2.101 178.425 176.300 0.040 0.000 1.135 28 R CA 1.966 58.093 56.100 0.045 0.000 0.967 28 R CB -1.714 nan 30.300 nan 0.000 0.861 28 R HN 0.689 nan 8.270 nan 0.000 0.442 29 L N -0.155 121.094 121.223 0.045 0.000 2.005 29 L HA 0.028 4.368 4.340 0.000 0.000 0.207 29 L C 2.448 179.316 176.870 -0.003 0.000 1.072 29 L CA 1.961 56.819 54.840 0.030 0.000 0.744 29 L CB -0.633 41.448 42.059 0.037 0.000 0.895 29 L HN 0.158 nan 8.230 nan 0.000 0.433 30 V N 0.019 119.921 119.914 -0.020 0.000 2.794 30 V HA -0.318 3.802 4.120 0.000 0.000 0.260 30 V C 2.406 178.496 176.094 -0.008 0.000 1.103 30 V CA 2.172 64.457 62.300 -0.025 0.000 1.125 30 V CB -0.612 31.198 31.823 -0.021 0.000 0.702 30 V HN 0.629 nan 8.190 nan 0.000 0.494 31 K N -0.492 119.912 120.400 0.007 0.000 2.186 31 K HA -0.021 4.299 4.320 0.000 0.000 0.202 31 K C 1.816 178.416 176.600 0.001 0.000 1.052 31 K CA 1.303 57.596 56.287 0.010 0.000 0.965 31 K CB -0.056 32.458 32.500 0.024 0.000 0.746 31 K HN 0.582 nan 8.250 nan 0.000 0.457 32 E N 1.057 121.260 120.200 0.005 0.000 2.427 32 E HA -0.019 4.331 4.350 0.000 0.000 0.196 32 E C 1.810 178.409 176.600 -0.002 0.000 1.028 32 E CA 0.339 56.741 56.400 0.004 0.000 0.864 32 E CB 0.035 29.744 29.700 0.015 0.000 0.813 32 E HN 0.214 nan 8.360 nan 0.000 0.514 33 L N 0.675 121.893 121.223 -0.009 0.000 2.095 33 L HA 0.068 4.408 4.340 0.000 0.000 0.204 33 L C 1.238 178.094 176.870 -0.024 0.000 1.080 33 L CA 0.156 54.987 54.840 -0.015 0.000 0.759 33 L CB -0.095 41.948 42.059 -0.026 0.000 0.914 33 L HN 0.004 nan 8.230 nan 0.000 0.439 34 A N 0.284 123.084 122.820 -0.035 0.000 2.301 34 A HA 0.561 4.881 4.320 0.000 0.000 0.298 34 A C -0.254 177.287 177.584 -0.072 0.000 1.185 34 A CA -0.081 51.920 52.037 -0.061 0.000 0.830 34 A CB 0.232 19.192 19.000 -0.067 0.000 1.112 34 A HN 0.276 nan 8.150 nan 0.000 0.508 35 T N -0.559 113.935 114.554 -0.101 0.000 3.578 35 T HA 0.682 5.032 4.350 0.000 0.000 0.329 35 T C -0.548 174.060 174.700 -0.153 0.000 0.913 35 T CA 0.177 62.214 62.100 -0.104 0.000 1.029 35 T CB 0.497 69.328 68.868 -0.062 0.000 1.045 35 T HN 1.874 nan 8.240 nan 0.000 0.460 36 A N 2.270 124.958 122.820 -0.221 0.000 2.524 36 A HA 0.921 5.241 4.320 0.000 0.000 0.289 36 A C -0.899 176.554 177.584 -0.217 0.000 1.248 36 A CA -1.168 50.698 52.037 -0.284 0.000 0.712 36 A CB 1.121 19.776 19.000 -0.575 0.000 1.312 36 A HN 0.436 nan 8.150 nan 0.000 0.441 37 K N 0.479 120.785 120.400 -0.157 0.000 3.129 37 K HA 0.523 4.843 4.320 0.000 0.000 0.241 37 K C -1.104 175.573 176.600 0.128 0.000 1.239 37 K CA 0.247 56.528 56.287 -0.010 0.000 1.239 37 K CB -0.680 31.842 32.500 0.037 0.000 1.347 37 K HN 0.676 nan 8.250 nan 0.000 0.435 38 F N -3.301 116.650 119.950 0.001 0.000 2.866 38 F HA 0.191 4.718 4.527 0.000 0.000 0.327 38 F C -1.828 173.975 175.800 0.006 0.000 1.139 38 F CA -1.625 56.377 58.000 0.004 0.000 0.920 38 F CB 0.682 39.683 39.000 0.001 0.000 1.288 38 F HN -0.125 nan 8.300 nan 0.000 0.449 39 D N 2.472 123.110 120.400 0.397 0.000 2.346 39 D HA 0.174 4.814 4.640 0.000 0.000 0.260 39 D C -0.494 176.020 176.300 0.356 0.000 1.252 39 D CA 0.505 54.646 54.000 0.235 0.000 0.895 39 D CB 0.782 41.698 40.800 0.194 0.000 1.097 39 D HN 0.651 nan 8.370 nan 0.000 0.489 40 E N 1.446 121.673 120.200 0.044 0.000 2.331 40 E HA 0.222 4.572 4.350 0.000 0.000 0.272 40 E C -0.162 176.500 176.600 0.103 0.000 1.036 40 E CA -0.279 56.188 56.400 0.112 0.000 0.864 40 E CB 1.029 30.662 29.700 -0.112 0.000 1.035 40 E HN 0.238 nan 8.360 nan 0.000 0.408 41 T N 1.738 116.363 114.554 0.118 0.000 2.817 41 T HA 0.199 4.549 4.350 0.000 0.000 0.293 41 T C -0.141 174.545 174.700 -0.024 0.000 0.964 41 T CA -0.709 61.399 62.100 0.014 0.000 1.085 41 T CB 0.736 69.604 68.868 0.001 0.000 0.921 41 T HN 0.124 nan 8.240 nan 0.000 0.502 42 V N 5.034 124.901 119.914 -0.078 0.000 2.421 42 V HA 0.094 4.214 4.120 0.000 0.000 0.271 42 V C 0.717 176.753 176.094 -0.098 0.000 1.031 42 V CA -0.098 62.157 62.300 -0.075 0.000 1.032 42 V CB -0.417 31.352 31.823 -0.090 0.000 1.009 42 V HN 0.831 nan 8.190 nan 0.000 0.477 43 E N 3.953 124.111 120.200 -0.070 0.000 2.314 43 E HA 0.705 5.056 4.350 0.000 0.000 0.262 43 E C -1.039 175.456 176.600 -0.174 0.000 1.093 43 E CA -0.746 55.573 56.400 -0.134 0.000 0.908 43 E CB 1.990 31.668 29.700 -0.036 0.000 1.091 43 E HN 0.393 nan 8.360 nan 0.000 0.425 44 V N 1.758 121.452 119.914 -0.368 0.000 2.733 44 V HA 0.266 4.386 4.120 0.000 0.000 0.306 44 V C -0.854 174.993 176.094 -0.412 0.000 1.084 44 V CA -0.848 61.320 62.300 -0.219 0.000 0.905 44 V CB 1.739 33.537 31.823 -0.041 0.000 1.010 44 V HN 0.644 nan 8.190 nan 0.000 0.424 45 H N 2.394 121.582 119.070 0.197 0.000 2.747 45 H HA 0.883 5.439 4.556 0.000 0.000 0.371 45 H C -0.430 175.071 175.328 0.287 0.000 1.161 45 H CA -0.598 55.587 56.048 0.228 0.000 1.167 45 H CB 2.558 32.357 29.762 0.062 0.000 1.732 45 H HN 0.847 nan 8.280 nan 0.000 0.544 46 A N 2.196 125.209 122.820 0.322 0.000 2.500 46 A HA 0.186 4.506 4.320 0.000 0.000 0.288 46 A C -0.641 176.989 177.584 0.078 0.000 1.045 46 A CA -0.768 51.355 52.037 0.144 0.000 0.830 46 A CB 1.131 20.112 19.000 -0.032 0.000 1.337 46 A HN 0.626 nan 8.150 nan 0.000 0.400 47 K N 4.220 124.666 120.400 0.077 0.000 2.167 47 K HA 0.345 4.665 4.320 0.000 0.000 0.275 47 K C -0.601 175.971 176.600 -0.047 0.000 1.103 47 K CA -0.112 56.203 56.287 0.046 0.000 0.963 47 K CB -0.262 32.280 32.500 0.070 0.000 1.243 47 K HN 0.702 nan 8.250 nan 0.000 0.407 48 L N 2.566 123.726 121.223 -0.104 0.000 2.397 48 L HA 0.197 4.537 4.340 0.000 0.000 0.271 48 L C 1.131 178.015 176.870 0.023 0.000 1.148 48 L CA -0.568 54.129 54.840 -0.238 0.000 0.825 48 L CB 0.944 42.755 42.059 -0.413 0.000 1.117 48 L HN 0.667 nan 8.230 nan 0.000 0.456 49 G N 4.007 112.907 108.800 0.168 0.000 2.741 49 G HA2 0.473 4.433 3.960 0.000 0.000 0.301 49 G HA3 0.473 4.433 3.960 0.000 0.000 0.301 49 G C -0.414 174.626 174.900 0.234 0.000 0.834 49 G CA 0.004 45.227 45.100 0.206 0.000 1.683 49 G HN 0.542 nan 8.290 nan 0.000 0.506 50 I N -1.969 118.702 120.570 0.168 0.000 3.334 50 I HA 0.661 4.831 4.170 0.000 0.000 0.316 50 I C -1.808 174.364 176.117 0.091 0.000 1.251 50 I CA -1.454 59.928 61.300 0.136 0.000 0.929 50 I CB 2.479 40.583 38.000 0.172 0.000 1.317 50 I HN 0.061 nan 8.210 nan 0.000 0.479 51 D N 1.798 122.241 120.400 0.071 0.000 2.425 51 D HA 0.471 5.111 4.640 0.000 0.000 0.240 51 D C -2.215 174.115 176.300 0.050 0.000 1.080 51 D CA -1.932 52.100 54.000 0.054 0.000 0.836 51 D CB 2.648 43.472 40.800 0.041 0.000 1.125 51 D HN 0.289 nan 8.370 nan 0.000 0.525 52 P HA -0.139 nan 4.420 nan 0.000 0.214 52 P C 1.034 178.354 177.300 0.033 0.000 1.163 52 P CA 1.369 64.495 63.100 0.043 0.000 0.889 52 P CB 0.246 31.971 31.700 0.041 0.000 0.790 53 R N -0.859 119.659 120.500 0.029 0.000 2.276 53 R HA -0.111 4.229 4.340 0.000 0.000 0.243 53 R C 0.910 177.222 176.300 0.020 0.000 1.161 53 R CA 0.749 56.863 56.100 0.022 0.000 1.007 53 R CB -0.612 29.701 30.300 0.021 0.000 0.867 53 R HN 0.212 nan 8.270 nan 0.000 0.472 54 R N 1.237 121.752 120.500 0.024 0.000 2.870 54 R HA 0.144 4.484 4.340 0.000 0.000 0.254 54 R C 0.604 176.916 176.300 0.020 0.000 1.392 54 R CA -0.075 56.038 56.100 0.020 0.000 1.322 54 R CB 0.802 31.116 30.300 0.023 0.000 1.205 54 R HN 0.138 nan 8.270 nan 0.000 0.597 55 S N 1.859 117.568 115.700 0.015 0.000 2.434 55 S HA -0.281 4.189 4.470 0.000 0.000 0.250 55 S C 1.612 176.219 174.600 0.011 0.000 1.102 55 S CA 2.259 60.466 58.200 0.012 0.000 1.104 55 S CB -0.156 63.048 63.200 0.007 0.000 0.957 55 S HN 0.723 nan 8.310 nan 0.000 0.456 56 D N 1.074 121.480 120.400 0.010 0.000 2.117 56 D HA -0.208 4.432 4.640 0.000 0.000 0.197 56 D C 1.605 177.914 176.300 0.015 0.000 0.987 56 D CA 1.237 55.242 54.000 0.008 0.000 0.829 56 D CB -0.687 40.116 40.800 0.005 0.000 0.961 56 D HN 0.501 nan 8.370 nan 0.000 0.460 57 Q N 0.318 120.132 119.800 0.024 0.000 2.488 57 Q HA 0.052 4.392 4.340 0.000 0.000 0.211 57 Q C 0.239 176.277 176.000 0.063 0.000 0.967 57 Q CA -0.102 55.725 55.803 0.041 0.000 0.926 57 Q CB -0.185 28.581 28.738 0.046 0.000 0.992 57 Q HN 0.445 nan 8.270 nan 0.000 0.506 58 N N 0.564 119.293 118.700 0.047 0.000 2.395 58 N HA 0.024 4.764 4.740 0.000 0.000 0.246 58 N C -0.934 174.611 175.510 0.058 0.000 1.246 58 N CA -0.055 53.027 53.050 0.052 0.000 0.879 58 N CB 0.922 39.427 38.487 0.029 0.000 1.098 58 N HN -0.109 nan 8.380 nan 0.000 0.444 59 V N 2.630 122.594 119.914 0.084 0.000 2.293 59 V HA 0.258 4.378 4.120 0.000 0.000 0.275 59 V C -0.000 176.134 176.094 0.067 0.000 1.021 59 V CA -0.473 61.888 62.300 0.103 0.000 0.815 59 V CB 0.689 32.637 31.823 0.208 0.000 1.025 59 V HN 0.569 nan 8.190 nan 0.000 0.448 60 R N 3.594 124.073 120.500 -0.036 0.000 2.310 60 R HA 0.741 5.081 4.340 0.000 0.000 0.316 60 R C -0.232 175.923 176.300 -0.240 0.000 1.004 60 R CA -0.115 55.921 56.100 -0.108 0.000 0.900 60 R CB 1.298 31.538 30.300 -0.100 0.000 1.152 60 R HN 0.834 nan 8.270 nan 0.000 0.513 61 G N 1.228 109.805 108.800 -0.372 0.000 2.742 61 G HA2 0.428 4.388 3.960 0.000 0.000 0.296 61 G HA3 0.428 4.388 3.960 0.000 0.000 0.296 61 G C -1.036 173.293 174.900 -0.952 0.000 1.436 61 G CA -0.336 44.468 45.100 -0.494 0.000 0.928 61 G HN 0.546 nan 8.290 nan 0.000 0.520 62 T N -2.160 112.075 114.554 -0.531 0.000 2.938 62 T HA 0.826 5.176 4.350 0.000 0.000 0.285 62 T C -0.788 173.853 174.700 -0.098 0.000 1.028 62 T CA -1.029 60.784 62.100 -0.479 0.000 1.005 62 T CB 1.958 70.684 68.868 -0.237 0.000 1.157 62 T HN 1.667 nan 8.240 nan 0.000 0.550 63 V N 0.377 120.332 119.914 0.068 0.000 2.817 63 V HA 0.556 4.676 4.120 0.000 0.000 0.303 63 V C -0.922 175.248 176.094 0.126 0.000 1.151 63 V CA -0.616 61.798 62.300 0.190 0.000 0.929 63 V CB 2.364 34.424 31.823 0.395 0.000 1.030 63 V HN 1.143 nan 8.190 nan 0.000 0.427 64 S N 7.343 123.095 115.700 0.087 0.000 2.448 64 S HA 0.587 5.057 4.470 0.000 0.000 0.279 64 S C -0.276 174.361 174.600 0.062 0.000 1.195 64 S CA -0.277 57.959 58.200 0.059 0.000 1.051 64 S CB 0.423 63.647 63.200 0.039 0.000 0.948 64 S HN 0.584 nan 8.310 nan 0.000 0.493 65 L N 5.989 127.247 121.223 0.059 0.000 2.350 65 L HA 0.322 4.662 4.340 0.000 0.000 0.275 65 L C -0.880 175.996 176.870 0.011 0.000 1.099 65 L CA -1.750 53.120 54.840 0.049 0.000 0.808 65 L CB 0.682 42.781 42.059 0.066 0.000 1.149 65 L HN 0.408 nan 8.230 nan 0.000 0.442 66 P HA -0.112 nan 4.420 nan 0.000 0.216 66 P C 0.207 177.401 177.300 -0.176 0.000 1.153 66 P CA 1.522 64.496 63.100 -0.209 0.000 0.848 66 P CB 0.274 31.722 31.700 -0.419 0.000 0.787 67 H N -1.347 117.816 119.070 0.154 0.000 3.117 67 H HA 0.466 5.022 4.556 0.000 0.000 0.288 67 H C 1.059 176.550 175.328 0.272 0.000 1.604 67 H CA 0.055 56.254 56.048 0.253 0.000 1.488 67 H CB -0.216 29.782 29.762 0.394 0.000 1.813 67 H HN 0.150 nan 8.280 nan 0.000 0.817 68 G N -0.090 109.111 108.800 0.669 0.000 2.909 68 G HA2 -0.204 3.756 3.960 0.000 0.000 0.385 68 G HA3 -0.204 3.756 3.960 0.000 0.000 0.385 68 G C -0.186 174.784 174.900 0.117 0.000 1.436 68 G CA 0.313 45.553 45.100 0.233 0.000 0.949 68 G HN 1.048 nan 8.290 nan 0.000 0.556 69 L N -2.094 119.138 121.223 0.015 0.000 1.299 69 L HA 0.147 4.487 4.340 0.000 0.000 0.392 69 L C 0.700 177.603 176.870 0.054 0.000 1.003 69 L CA 1.157 56.007 54.840 0.017 0.000 1.227 69 L CB -0.451 41.615 42.059 0.011 0.000 0.619 69 L HN 2.451 nan 8.230 nan 0.000 0.333 70 G N 3.759 112.584 108.800 0.042 0.000 3.022 70 G HA2 0.453 4.413 3.960 0.000 0.000 0.284 70 G HA3 0.453 4.413 3.960 0.000 0.000 0.284 70 G C -0.431 174.493 174.900 0.040 0.000 1.375 70 G CA -0.422 44.709 45.100 0.051 0.000 0.902 70 G HN 0.655 nan 8.290 nan 0.000 0.538 71 K N 0.138 120.564 120.400 0.044 0.000 2.699 71 K HA -0.021 4.299 4.320 0.000 0.000 0.205 71 K C 1.215 177.842 176.600 0.046 0.000 1.008 71 K CA 0.203 56.517 56.287 0.044 0.000 1.100 71 K CB 0.031 32.557 32.500 0.043 0.000 0.878 71 K HN 0.394 nan 8.250 nan 0.000 0.496 72 Q N 0.571 120.394 119.800 0.038 0.000 2.518 72 Q HA 0.000 4.340 4.340 0.000 0.000 0.217 72 Q C -0.296 175.726 176.000 0.037 0.000 0.974 72 Q CA 0.209 56.031 55.803 0.032 0.000 0.971 72 Q CB 0.070 28.820 28.738 0.019 0.000 0.988 72 Q HN 0.017 nan 8.270 nan 0.000 0.536 73 V N 0.275 120.221 119.914 0.052 0.000 2.789 73 V HA 0.383 4.503 4.120 0.000 0.000 0.311 73 V C -0.484 175.682 176.094 0.120 0.000 1.073 73 V CA -1.063 61.277 62.300 0.068 0.000 0.921 73 V CB 2.193 34.039 31.823 0.038 0.000 1.009 73 V HN 0.089 nan 8.190 nan 0.000 0.426 74 R N 2.294 122.905 120.500 0.184 0.000 2.215 74 R HA 0.629 4.969 4.340 0.000 0.000 0.337 74 R C -0.897 175.596 176.300 0.321 0.000 1.010 74 R CA -0.181 56.114 56.100 0.325 0.000 0.871 74 R CB 1.411 32.010 30.300 0.498 0.000 1.134 74 R HN 0.562 nan 8.270 nan 0.000 0.477 75 V N 4.583 124.650 119.914 0.255 0.000 2.472 75 V HA 0.329 4.449 4.120 0.000 0.000 0.290 75 V C -0.519 175.737 176.094 0.270 0.000 1.037 75 V CA -0.911 61.489 62.300 0.166 0.000 0.908 75 V CB 1.524 33.393 31.823 0.076 0.000 0.985 75 V HN 0.471 nan 8.190 nan 0.000 0.454 76 L N 5.012 126.368 121.223 0.222 0.000 2.287 76 L HA 0.832 5.172 4.340 0.000 0.000 0.287 76 L C 0.227 177.165 176.870 0.113 0.000 1.022 76 L CA -0.315 54.681 54.840 0.260 0.000 0.814 76 L CB 1.017 43.326 42.059 0.416 0.000 1.217 76 L HN 0.724 nan 8.230 nan 0.000 0.420 77 A N 6.874 129.752 122.820 0.097 0.000 2.253 77 A HA 0.619 4.939 4.320 0.000 0.000 0.316 77 A C -0.345 177.262 177.584 0.037 0.000 1.327 77 A CA -0.341 51.725 52.037 0.048 0.000 0.917 77 A CB -0.260 18.766 19.000 0.044 0.000 1.162 77 A HN 0.729 nan 8.150 nan 0.000 0.535 78 I N 3.036 123.619 120.570 0.022 0.000 2.310 78 I HA 0.511 4.681 4.170 0.000 0.000 0.287 78 I C 0.518 176.642 176.117 0.012 0.000 1.073 78 I CA 0.291 61.598 61.300 0.012 0.000 1.216 78 I CB 0.883 38.888 38.000 0.008 0.000 1.415 78 I HN 0.717 nan 8.210 nan 0.000 0.480 79 A N 6.322 129.154 122.820 0.020 0.000 2.583 79 A HA 0.776 5.096 4.320 0.000 0.000 0.289 79 A C -1.120 176.485 177.584 0.035 0.000 1.151 79 A CA -0.817 51.241 52.037 0.035 0.000 0.695 79 A CB 1.780 20.811 19.000 0.051 0.000 1.290 79 A HN 0.510 nan 8.150 nan 0.000 0.419 80 K N -0.406 120.024 120.400 0.050 0.000 2.208 80 K HA 0.651 4.971 4.320 0.000 0.000 0.247 80 K C 0.341 176.965 176.600 0.040 0.000 0.953 80 K CA 0.471 56.781 56.287 0.040 0.000 0.837 80 K CB 1.868 34.394 32.500 0.043 0.000 1.131 80 K HN 1.973 nan 8.250 nan 0.000 0.431 81 G N 1.405 110.218 108.800 0.023 0.000 2.632 81 G HA2 -0.270 3.690 3.960 0.000 0.000 0.224 81 G HA3 -0.270 3.690 3.960 0.000 0.000 0.224 81 G C -0.060 174.849 174.900 0.015 0.000 1.341 81 G CA 0.089 45.198 45.100 0.015 0.000 0.880 81 G HN 0.663 nan 8.290 nan 0.000 0.566 82 E N 0.531 120.736 120.200 0.010 0.000 2.494 82 E HA 0.203 4.553 4.350 0.000 0.000 0.193 82 E C 1.908 178.519 176.600 0.019 0.000 1.074 82 E CA 0.805 57.211 56.400 0.010 0.000 0.867 82 E CB 0.141 29.843 29.700 0.003 0.000 0.924 82 E HN 0.423 nan 8.360 nan 0.000 0.502 83 K N 0.876 121.296 120.400 0.032 0.000 2.113 83 K HA -0.121 4.199 4.320 0.000 0.000 0.208 83 K C 1.848 178.471 176.600 0.039 0.000 1.047 83 K CA 1.025 57.342 56.287 0.051 0.000 0.928 83 K CB -0.426 32.123 32.500 0.082 0.000 0.716 83 K HN 0.342 nan 8.250 nan 0.000 0.446 84 I N 1.505 122.093 120.570 0.030 0.000 2.151 84 I HA -0.325 3.845 4.170 0.000 0.000 0.243 84 I C 2.184 178.311 176.117 0.017 0.000 1.080 84 I CA 1.379 62.692 61.300 0.021 0.000 1.339 84 I CB -0.234 37.774 38.000 0.014 0.000 1.039 84 I HN 0.117 nan 8.210 nan 0.000 0.409 85 K N 0.541 120.949 120.400 0.014 0.000 2.063 85 K HA -0.257 4.063 4.320 0.000 0.000 0.208 85 K C 1.852 178.460 176.600 0.013 0.000 1.048 85 K CA 1.619 57.912 56.287 0.010 0.000 0.928 85 K CB -0.616 31.888 32.500 0.007 0.000 0.713 85 K HN 0.524 nan 8.250 nan 0.000 0.442 86 E N 0.701 120.912 120.200 0.019 0.000 2.072 86 E HA -0.128 4.222 4.350 0.000 0.000 0.191 86 E C 1.955 178.568 176.600 0.023 0.000 0.985 86 E CA 0.973 57.386 56.400 0.022 0.000 0.801 86 E CB -0.004 29.714 29.700 0.030 0.000 0.750 86 E HN 0.188 nan 8.360 nan 0.000 0.452 87 A N 2.118 124.954 122.820 0.026 0.000 1.845 87 A HA -0.285 4.035 4.320 0.000 0.000 0.215 87 A C 2.078 179.675 177.584 0.022 0.000 1.195 87 A CA 2.101 54.155 52.037 0.027 0.000 0.616 87 A CB -0.968 18.051 19.000 0.031 0.000 0.832 87 A HN 0.586 nan 8.150 nan 0.000 0.443 88 E N -0.431 119.779 120.200 0.016 0.000 2.097 88 E HA -0.290 4.060 4.350 0.000 0.000 0.196 88 E C 1.711 178.314 176.600 0.006 0.000 1.000 88 E CA 1.614 58.018 56.400 0.006 0.000 0.804 88 E CB -0.359 29.340 29.700 -0.000 0.000 0.740 88 E HN 0.583 nan 8.360 nan 0.000 0.454 89 E N 0.831 121.036 120.200 0.009 0.000 2.418 89 E HA 0.007 4.357 4.350 0.000 0.000 0.197 89 E C 1.687 178.294 176.600 0.012 0.000 1.026 89 E CA 0.971 57.376 56.400 0.008 0.000 0.862 89 E CB -0.041 29.664 29.700 0.009 0.000 0.799 89 E HN 0.410 nan 8.360 nan 0.000 0.518 90 A N -0.411 122.418 122.820 0.016 0.000 1.935 90 A HA 0.370 4.691 4.320 0.000 0.000 0.214 90 A C 1.610 179.207 177.584 0.020 0.000 1.178 90 A CA 0.879 52.928 52.037 0.019 0.000 0.640 90 A CB -0.118 18.896 19.000 0.023 0.000 0.825 90 A HN 0.429 nan 8.150 nan 0.000 0.447 91 G N -1.925 106.887 108.800 0.020 0.000 2.330 91 G HA2 0.293 4.253 3.960 0.000 0.000 0.125 91 G HA3 0.293 4.253 3.960 0.000 0.000 0.125 91 G C 0.092 175.012 174.900 0.033 0.000 1.060 91 G CA -0.042 45.071 45.100 0.021 0.000 0.743 91 G HN 1.279 nan 8.290 nan 0.000 0.480 92 A N 0.667 123.506 122.820 0.031 0.000 3.056 92 A HA 0.541 4.861 4.320 0.000 0.000 0.274 92 A C 1.384 178.993 177.584 0.042 0.000 1.661 92 A CA 0.797 52.868 52.037 0.055 0.000 1.363 92 A CB -0.542 18.488 19.000 0.050 0.000 1.139 92 A HN 0.511 nan 8.150 nan 0.000 0.598 93 D N 0.185 120.605 120.400 0.033 0.000 2.585 93 D HA -0.251 4.389 4.640 0.000 0.000 0.190 93 D C -0.203 175.885 176.300 -0.353 0.000 1.057 93 D CA 2.179 56.100 54.000 -0.132 0.000 0.900 93 D CB -0.476 40.316 40.800 -0.013 0.000 0.900 93 D HN 0.722 nan 8.370 nan 0.000 0.463 94 Y N -1.120 119.196 120.300 0.028 0.000 2.376 94 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 94 Y C -0.287 175.589 175.900 -0.039 0.000 0.965 94 Y CA -1.190 56.884 58.100 -0.044 0.000 1.078 94 Y CB 2.070 40.457 38.460 -0.123 0.000 1.193 94 Y HN -0.320 nan 8.280 nan 0.000 0.452 95 V N 1.702 121.654 119.914 0.064 0.000 2.925 95 V HA 0.956 5.076 4.120 0.000 0.000 0.311 95 V C -0.289 175.805 176.094 -0.000 0.000 1.104 95 V CA -0.689 61.629 62.300 0.030 0.000 0.954 95 V CB 2.099 33.930 31.823 0.014 0.000 1.022 95 V HN 0.963 nan 8.190 nan 0.000 0.427 96 G N 1.896 110.695 108.800 -0.002 0.000 2.542 96 G HA2 0.472 4.432 3.960 0.000 0.000 0.391 96 G HA3 0.472 4.432 3.960 0.000 0.000 0.391 96 G C -0.028 174.862 174.900 -0.017 0.000 1.551 96 G CA -0.062 45.028 45.100 -0.016 0.000 0.946 96 G HN 1.166 nan 8.290 nan 0.000 0.662 97 G N 1.018 109.813 108.800 -0.008 0.000 2.792 97 G HA2 0.359 4.319 3.960 0.000 0.000 0.147 97 G HA3 0.359 4.319 3.960 0.000 0.000 0.147 97 G C 1.092 175.984 174.900 -0.013 0.000 1.838 97 G CA 0.818 45.915 45.100 -0.005 0.000 0.980 97 G HN 1.128 nan 8.290 nan 0.000 0.436 98 E N 1.118 121.313 120.200 -0.007 0.000 2.428 98 E HA -0.011 4.339 4.350 0.000 0.000 0.199 98 E C 0.984 177.575 176.600 -0.015 0.000 1.172 98 E CA 0.768 57.163 56.400 -0.009 0.000 0.941 98 E CB -0.067 29.631 29.700 -0.002 0.000 1.001 98 E HN 0.686 nan 8.360 nan 0.000 0.501 99 E N 0.042 120.227 120.200 -0.025 0.000 2.364 99 E HA 0.250 4.600 4.350 0.000 0.000 0.203 99 E C 1.872 178.440 176.600 -0.053 0.000 0.888 99 E CA -0.114 56.267 56.400 -0.031 0.000 0.989 99 E CB 0.058 29.741 29.700 -0.028 0.000 0.985 99 E HN 0.135 nan 8.360 nan 0.000 0.499 100 I N 0.985 121.513 120.570 -0.070 0.000 2.761 100 I HA -0.050 4.120 4.170 0.000 0.000 0.261 100 I C 1.823 177.869 176.117 -0.117 0.000 1.198 100 I CA 0.619 61.841 61.300 -0.128 0.000 1.482 100 I CB 0.062 37.975 38.000 -0.146 0.000 1.100 100 I HN 0.135 nan 8.210 nan 0.000 0.445 101 I N 0.674 121.209 120.570 -0.058 0.000 2.423 101 I HA -0.306 3.864 4.170 0.000 0.000 0.254 101 I C 2.425 178.529 176.117 -0.020 0.000 1.151 101 I CA 1.113 62.397 61.300 -0.026 0.000 1.421 101 I CB -0.149 37.847 38.000 -0.007 0.000 1.079 101 I HN 0.351 nan 8.210 nan 0.000 0.431 102 Q N 0.644 120.426 119.800 -0.031 0.000 2.119 102 Q HA -0.150 4.191 4.340 0.000 0.000 0.201 102 Q C 2.102 178.094 176.000 -0.013 0.000 0.972 102 Q CA 1.070 56.863 55.803 -0.016 0.000 0.847 102 Q CB -0.299 28.428 28.738 -0.018 0.000 0.903 102 Q HN 0.480 nan 8.270 nan 0.000 0.433 103 K N 0.851 121.214 120.400 -0.062 0.000 1.978 103 K HA -0.075 4.245 4.320 0.000 0.000 0.214 103 K C 2.336 178.983 176.600 0.078 0.000 1.049 103 K CA 0.985 57.234 56.287 -0.062 0.000 0.939 103 K CB -0.620 31.666 32.500 -0.358 0.000 0.721 103 K HN 0.215 nan 8.250 nan 0.000 0.441 104 I N 1.117 121.700 120.570 0.021 0.000 2.127 104 I HA -0.302 3.868 4.170 0.000 0.000 0.241 104 I C 2.478 178.666 176.117 0.118 0.000 1.075 104 I CA 0.788 62.181 61.300 0.155 0.000 1.334 104 I CB -0.351 37.726 38.000 0.129 0.000 1.040 104 I HN 0.042 nan 8.210 nan 0.000 0.405 105 L N 0.266 121.530 121.223 0.067 0.000 2.051 105 L HA -0.184 4.156 4.340 0.000 0.000 0.214 105 L C 0.838 177.738 176.870 0.049 0.000 1.076 105 L CA 1.914 56.785 54.840 0.051 0.000 0.758 105 L CB -0.771 41.306 42.059 0.030 0.000 0.890 105 L HN 0.194 nan 8.230 nan 0.000 0.433 106 D N -1.343 119.090 120.400 0.054 0.000 2.477 106 D HA 0.418 5.058 4.640 0.000 0.000 0.239 106 D C 1.051 177.390 176.300 0.065 0.000 1.102 106 D CA 0.736 54.764 54.000 0.048 0.000 0.901 106 D CB 0.609 41.430 40.800 0.036 0.000 1.026 106 D HN 0.328 nan 8.370 nan 0.000 0.515 107 G N 3.828 112.656 108.800 0.046 0.000 4.754 107 G HA2 -0.338 3.622 3.960 0.000 0.000 0.222 107 G HA3 -0.338 3.622 3.960 0.000 0.000 0.222 107 G C 0.590 175.493 174.900 0.005 0.000 1.377 107 G CA 0.196 45.308 45.100 0.020 0.000 0.942 107 G HN 0.539 nan 8.290 nan 0.000 0.671 108 W N 1.198 122.438 121.300 -0.100 0.000 2.745 108 W HA 0.230 4.890 4.660 0.000 0.000 0.322 108 W C 0.729 177.115 176.519 -0.221 0.000 1.024 108 W CA 2.233 59.476 57.345 -0.170 0.000 1.264 108 W CB 0.101 29.434 29.460 -0.212 0.000 1.136 108 W HN 0.839 nan 8.180 nan 0.000 0.553 109 M N 5.330 124.045 119.600 -1.475 0.000 5.459 109 M HA 0.046 4.526 4.480 0.000 0.000 0.638 109 M C -1.603 173.887 176.300 -1.350 0.000 2.288 109 M CA 0.015 54.636 55.300 -1.130 0.000 0.317 109 M CB -0.086 32.283 32.600 -0.385 0.000 3.074 109 M HN 0.328 nan 8.290 nan 0.000 0.690 110 D N 3.065 122.059 120.400 -2.342 0.000 2.891 110 D HA 0.413 5.053 4.640 0.000 0.000 0.312 110 D C -0.607 175.581 176.300 -0.187 0.000 1.354 110 D CA 0.297 53.747 54.000 -0.916 0.000 0.838 110 D CB 0.253 40.654 40.800 -0.665 0.000 1.117 110 D HN 0.566 nan 8.370 nan 0.000 0.473 111 F N -2.174 117.707 119.950 -0.114 0.000 2.726 111 F HA 0.534 5.061 4.527 0.000 0.000 0.324 111 F C -0.336 175.481 175.800 0.030 0.000 1.140 111 F CA -1.096 56.949 58.000 0.076 0.000 0.964 111 F CB 1.484 40.579 39.000 0.158 0.000 1.399 111 F HN -0.404 nan 8.300 nan 0.000 0.491 112 D N 0.656 121.140 120.400 0.140 0.000 3.154 112 D HA 0.283 4.923 4.640 0.000 0.000 0.278 112 D C 0.711 176.861 176.300 -0.250 0.000 1.460 112 D CA 0.647 54.619 54.000 -0.047 0.000 1.114 112 D CB -0.412 40.387 40.800 -0.001 0.000 1.151 112 D HN 0.641 nan 8.370 nan 0.000 0.376 113 A N 0.300 122.999 122.820 -0.201 0.000 2.259 113 A HA 0.593 4.913 4.320 0.000 0.000 0.278 113 A C -0.513 176.836 177.584 -0.391 0.000 1.107 113 A CA -0.224 51.672 52.037 -0.235 0.000 0.828 113 A CB 0.795 19.729 19.000 -0.111 0.000 1.111 113 A HN 0.061 nan 8.150 nan 0.000 0.498 114 V N 1.138 120.882 119.914 -0.284 0.000 2.707 114 V HA 0.311 4.431 4.120 0.000 0.000 0.271 114 V C -0.212 175.807 176.094 -0.125 0.000 1.013 114 V CA -0.479 61.672 62.300 -0.249 0.000 0.908 114 V CB 0.613 32.236 31.823 -0.334 0.000 1.051 114 V HN 1.020 nan 8.190 nan 0.000 0.476 115 V N 1.506 121.378 119.914 -0.070 0.000 3.036 115 V HA 1.055 5.175 4.120 0.000 0.000 0.308 115 V C 0.379 176.447 176.094 -0.043 0.000 1.070 115 V CA 0.100 62.367 62.300 -0.055 0.000 1.056 115 V CB 1.567 33.370 31.823 -0.033 0.000 1.084 115 V HN 1.383 nan 8.190 nan 0.000 0.471 116 A N 1.486 124.271 122.820 -0.058 0.000 2.564 116 A HA 0.843 5.163 4.320 0.000 0.000 0.291 116 A C -0.327 177.199 177.584 -0.096 0.000 1.102 116 A CA -0.143 51.861 52.037 -0.055 0.000 0.660 116 A CB 1.215 20.183 19.000 -0.055 0.000 1.283 116 A HN 1.700 nan 8.150 nan 0.000 0.430 117 T N -1.049 113.454 114.554 -0.084 0.000 2.855 117 T HA 0.632 4.982 4.350 0.000 0.000 0.281 117 T C -2.310 172.267 174.700 -0.205 0.000 1.007 117 T CA -1.805 60.199 62.100 -0.159 0.000 1.009 117 T CB 1.600 70.504 68.868 0.060 0.000 0.983 117 T HN 0.189 nan 8.240 nan 0.000 0.455 118 P HA -0.195 nan 4.420 nan 0.000 0.215 118 P C 1.153 178.443 177.300 -0.018 0.000 1.163 118 P CA 1.757 64.687 63.100 -0.283 0.000 0.894 118 P CB -0.138 31.270 31.700 -0.487 0.000 0.791 119 D N -0.538 119.968 120.400 0.176 0.000 2.191 119 D HA -0.184 4.456 4.640 0.000 0.000 0.195 119 D C 1.425 177.776 176.300 0.086 0.000 1.003 119 D CA 1.927 56.039 54.000 0.186 0.000 0.867 119 D CB -1.288 39.669 40.800 0.261 0.000 0.926 119 D HN 0.264 nan 8.370 nan 0.000 0.450 120 V N -4.060 115.889 119.914 0.058 0.000 3.528 120 V HA 0.257 4.377 4.120 0.000 0.000 0.294 120 V C 1.875 177.972 176.094 0.005 0.000 1.404 120 V CA -0.237 62.081 62.300 0.029 0.000 1.065 120 V CB 0.373 32.213 31.823 0.028 0.000 0.904 120 V HN 0.004 nan 8.190 nan 0.000 0.435 121 M N 2.209 121.801 119.600 -0.013 0.000 2.149 121 M HA -0.001 4.479 4.480 0.000 0.000 0.261 121 M C 2.073 178.362 176.300 -0.019 0.000 1.064 121 M CA 2.024 57.304 55.300 -0.033 0.000 1.102 121 M CB -1.377 31.182 32.600 -0.068 0.000 1.369 121 M HN 0.540 nan 8.290 nan 0.000 0.408 122 G N 0.003 108.799 108.800 -0.007 0.000 2.777 122 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 122 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 122 G C 1.540 176.438 174.900 -0.002 0.000 1.295 122 G CA 2.171 47.269 45.100 -0.003 0.000 0.800 122 G HN 0.585 nan 8.290 nan 0.000 0.637 123 A N -0.312 122.509 122.820 0.002 0.000 1.971 123 A HA -0.061 4.259 4.320 0.000 0.000 0.222 123 A C 2.572 180.157 177.584 0.001 0.000 1.182 123 A CA 2.454 54.492 52.037 0.003 0.000 0.649 123 A CB -0.877 18.126 19.000 0.004 0.000 0.818 123 A HN 0.436 nan 8.150 nan 0.000 0.458 124 V N -0.275 119.638 119.914 -0.001 0.000 2.250 124 V HA -0.283 3.837 4.120 0.000 0.000 0.240 124 V C 2.813 178.907 176.094 -0.000 0.000 1.025 124 V CA 2.362 64.661 62.300 -0.001 0.000 0.999 124 V CB -1.686 30.131 31.823 -0.010 0.000 0.646 124 V HN 0.594 nan 8.190 nan 0.000 0.470 125 G N -0.318 108.477 108.800 -0.007 0.000 2.549 125 G HA2 -0.297 3.663 3.960 0.000 0.000 0.222 125 G HA3 -0.297 3.663 3.960 0.000 0.000 0.222 125 G C 1.778 176.677 174.900 -0.003 0.000 1.100 125 G CA 1.624 46.720 45.100 -0.007 0.000 0.739 125 G HN 0.729 nan 8.290 nan 0.000 0.577 126 S N 0.278 115.978 115.700 -0.001 0.000 2.371 126 S HA 0.026 4.496 4.470 0.000 0.000 0.224 126 S C 1.844 176.446 174.600 0.004 0.000 1.029 126 S CA 1.157 59.358 58.200 0.001 0.000 0.978 126 S CB -0.075 63.126 63.200 0.001 0.000 0.833 126 S HN 0.417 nan 8.310 nan 0.000 0.466 127 K N 0.262 120.666 120.400 0.006 0.000 2.387 127 K HA 0.440 4.760 4.320 0.000 0.000 0.203 127 K C 0.477 177.086 176.600 0.015 0.000 1.030 127 K CA -0.006 56.287 56.287 0.010 0.000 1.099 127 K CB 0.448 32.954 32.500 0.009 0.000 0.863 127 K HN 0.347 nan 8.250 nan 0.000 0.529 128 L N -1.055 120.177 121.223 0.015 0.000 3.174 128 L HA 0.176 4.516 4.340 0.000 0.000 0.283 128 L C 1.831 178.712 176.870 0.018 0.000 1.187 128 L CA -0.075 54.779 54.840 0.024 0.000 1.018 128 L CB 0.447 42.524 42.059 0.031 0.000 1.433 128 L HN 0.175 nan 8.230 nan 0.000 0.593 129 G N 0.996 109.802 108.800 0.009 0.000 2.777 129 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 129 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 129 G C 1.511 176.415 174.900 0.006 0.000 1.295 129 G CA 0.852 45.954 45.100 0.004 0.000 0.800 129 G HN 0.169 nan 8.290 nan 0.000 0.637 130 R N 0.636 121.141 120.500 0.008 0.000 2.200 130 R HA -0.048 4.292 4.340 0.000 0.000 0.234 130 R C 2.485 178.793 176.300 0.014 0.000 1.127 130 R CA 1.128 57.234 56.100 0.009 0.000 0.989 130 R CB -0.472 29.833 30.300 0.009 0.000 0.869 130 R HN 0.548 nan 8.270 nan 0.000 0.459 131 I N 0.830 121.413 120.570 0.021 0.000 2.265 131 I HA -0.273 3.897 4.170 0.000 0.000 0.225 131 I C 2.167 178.303 176.117 0.032 0.000 1.061 131 I CA 0.930 62.249 61.300 0.031 0.000 1.357 131 I CB -0.609 37.419 38.000 0.047 0.000 1.150 131 I HN 0.056 nan 8.210 nan 0.000 0.402 132 L N -0.026 121.222 121.223 0.041 0.000 2.622 132 L HA 0.254 4.594 4.340 0.000 0.000 0.233 132 L C 2.005 178.877 176.870 0.003 0.000 1.156 132 L CA 0.740 55.598 54.840 0.030 0.000 0.866 132 L CB -1.282 40.800 42.059 0.039 0.000 0.980 132 L HN 0.309 nan 8.230 nan 0.000 0.448 133 G N 2.220 111.022 108.800 0.003 0.000 2.524 133 G HA2 -0.150 3.810 3.960 0.000 0.000 0.215 133 G HA3 -0.150 3.810 3.960 0.000 0.000 0.215 133 G C -0.380 174.514 174.900 -0.009 0.000 1.239 133 G CA 0.958 46.054 45.100 -0.007 0.000 0.798 133 G HN 0.469 nan 8.290 nan 0.000 0.557 134 P HA 0.039 nan 4.420 nan 0.000 0.239 134 P C 1.053 178.350 177.300 -0.005 0.000 1.184 134 P CA 0.493 63.591 63.100 -0.003 0.000 0.760 134 P CB 0.077 31.778 31.700 0.002 0.000 0.884 135 R N -1.012 119.483 120.500 -0.007 0.000 2.300 135 R HA 0.210 4.550 4.340 0.000 0.000 0.199 135 R C 1.546 177.829 176.300 -0.029 0.000 0.920 135 R CA 0.634 56.727 56.100 -0.011 0.000 1.046 135 R CB -0.302 29.997 30.300 -0.002 0.000 0.984 135 R HN 0.154 nan 8.270 nan 0.000 0.493 136 G N 1.210 109.990 108.800 -0.034 0.000 2.175 136 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 136 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 136 G C 0.719 175.575 174.900 -0.072 0.000 0.979 136 G CA 0.426 45.497 45.100 -0.049 0.000 0.663 136 G HN 0.275 nan 8.290 nan 0.000 0.533 137 L N -0.344 120.833 121.223 -0.076 0.000 2.209 137 L HA 0.290 4.630 4.340 0.000 0.000 0.207 137 L C 1.970 178.772 176.870 -0.113 0.000 1.094 137 L CA 0.004 54.771 54.840 -0.122 0.000 0.790 137 L CB -0.292 41.681 42.059 -0.143 0.000 0.932 137 L HN 0.224 nan 8.230 nan 0.000 0.447 138 L N 1.183 122.362 121.223 -0.072 0.000 2.554 138 L HA -0.035 4.305 4.340 0.000 0.000 0.293 138 L C -1.964 174.861 176.870 -0.075 0.000 1.252 138 L CA -1.198 53.605 54.840 -0.061 0.000 0.862 138 L CB -0.306 41.729 42.059 -0.041 0.000 1.113 138 L HN -0.167 nan 8.230 nan 0.000 0.510 139 P HA 0.113 nan 4.420 nan 0.000 0.276 139 P C -0.994 176.259 177.300 -0.079 0.000 1.243 139 P CA -0.030 63.021 63.100 -0.083 0.000 0.768 139 P CB 0.580 32.231 31.700 -0.082 0.000 0.856 140 N N 4.218 122.867 118.700 -0.085 0.000 2.249 140 N HA 0.315 5.055 4.740 0.000 0.000 0.296 140 N C -2.272 173.186 175.510 -0.087 0.000 1.051 140 N CA -2.481 50.520 53.050 -0.081 0.000 0.815 140 N CB 1.936 40.376 38.487 -0.079 0.000 1.487 140 N HN -0.025 nan 8.380 nan 0.000 0.475 141 P HA -0.074 nan 4.420 nan 0.000 0.213 141 P C 0.820 178.071 177.300 -0.082 0.000 1.170 141 P CA 1.903 64.956 63.100 -0.079 0.000 0.898 141 P CB 0.415 32.075 31.700 -0.067 0.000 0.787 142 K N -0.128 120.222 120.400 -0.085 0.000 2.077 142 K HA -0.144 4.176 4.320 0.000 0.000 0.213 142 K C 1.462 177.982 176.600 -0.133 0.000 1.051 142 K CA 1.742 57.965 56.287 -0.106 0.000 0.929 142 K CB -0.862 31.573 32.500 -0.107 0.000 0.715 142 K HN 0.075 nan 8.250 nan 0.000 0.451 143 A N 1.456 124.197 122.820 -0.132 0.000 3.258 143 A HA 0.311 4.631 4.320 0.000 0.000 0.275 143 A C 0.706 178.216 177.584 -0.123 0.000 1.452 143 A CA 0.006 51.952 52.037 -0.153 0.000 1.120 143 A CB -0.716 18.195 19.000 -0.149 0.000 1.107 143 A HN 0.341 nan 8.150 nan 0.000 0.651 144 G N 1.282 110.019 108.800 -0.105 0.000 1.980 144 G HA2 -0.184 3.776 3.960 0.000 0.000 0.241 144 G HA3 -0.184 3.776 3.960 0.000 0.000 0.241 144 G C 0.717 175.567 174.900 -0.083 0.000 0.728 144 G CA 1.081 46.130 45.100 -0.085 0.000 0.968 144 G HN 1.191 nan 8.290 nan 0.000 0.377 145 T N -3.070 111.429 114.554 -0.092 0.000 3.296 145 T HA 0.546 4.896 4.350 0.000 0.000 0.285 145 T C 0.100 174.742 174.700 -0.097 0.000 1.014 145 T CA -0.114 61.933 62.100 -0.089 0.000 0.920 145 T CB 0.675 69.485 68.868 -0.096 0.000 1.143 145 T HN 0.358 nan 8.240 nan 0.000 0.522 146 V N -0.294 119.555 119.914 -0.110 0.000 3.078 146 V HA 0.984 5.104 4.120 0.000 0.000 0.311 146 V C 0.595 176.575 176.094 -0.189 0.000 1.138 146 V CA -0.096 62.116 62.300 -0.147 0.000 1.007 146 V CB 1.314 33.048 31.823 -0.147 0.000 1.045 146 V HN 0.844 nan 8.190 nan 0.000 0.432 147 G N 1.109 109.723 108.800 -0.311 0.000 2.315 147 G HA2 0.122 4.082 3.960 0.000 0.000 0.296 147 G HA3 0.122 4.082 3.960 0.000 0.000 0.296 147 G C -0.810 173.793 174.900 -0.495 0.000 1.289 147 G CA -0.127 44.709 45.100 -0.439 0.000 0.996 147 G HN 0.484 nan 8.290 nan 0.000 0.487 148 F N 0.297 120.243 119.950 -0.006 0.000 2.680 148 F HA 0.206 4.733 4.527 0.000 0.000 0.290 148 F C 2.137 177.935 175.800 -0.002 0.000 1.114 148 F CA 0.593 58.591 58.000 -0.004 0.000 1.333 148 F CB -0.036 38.962 39.000 -0.003 0.000 1.091 148 F HN 0.473 nan 8.300 nan 0.000 0.606 149 N N 1.241 120.033 118.700 0.153 0.000 2.551 149 N HA -0.100 4.640 4.740 0.000 0.000 0.199 149 N C 1.317 176.860 175.510 0.055 0.000 1.277 149 N CA 0.317 53.422 53.050 0.091 0.000 0.870 149 N CB -0.734 37.791 38.487 0.065 0.000 1.028 149 N HN 0.168 nan 8.380 nan 0.000 0.452 150 I N 0.445 121.047 120.570 0.053 0.000 2.292 150 I HA -0.352 3.818 4.170 0.000 0.000 0.255 150 I C 2.122 178.255 176.117 0.028 0.000 1.078 150 I CA 1.512 62.830 61.300 0.029 0.000 1.365 150 I CB -0.826 37.197 38.000 0.038 0.000 1.049 150 I HN 0.471 nan 8.210 nan 0.000 0.439 151 G N -0.549 108.272 108.800 0.035 0.000 2.701 151 G HA2 -0.309 3.651 3.960 0.000 0.000 0.215 151 G HA3 -0.309 3.651 3.960 0.000 0.000 0.215 151 G C 1.399 176.312 174.900 0.023 0.000 1.297 151 G CA 1.016 46.133 45.100 0.028 0.000 0.807 151 G HN 0.519 nan 8.290 nan 0.000 0.608 152 E N 0.276 120.490 120.200 0.022 0.000 2.108 152 E HA -0.205 4.145 4.350 0.000 0.000 0.203 152 E C 2.508 179.116 176.600 0.014 0.000 1.022 152 E CA 1.194 57.605 56.400 0.018 0.000 0.823 152 E CB -0.312 29.398 29.700 0.018 0.000 0.744 152 E HN 0.548 nan 8.360 nan 0.000 0.456 153 I N 1.040 121.616 120.570 0.010 0.000 2.065 153 I HA -0.372 3.798 4.170 0.000 0.000 0.236 153 I C 2.526 178.644 176.117 0.003 0.000 1.028 153 I CA 1.559 62.859 61.300 -0.000 0.000 1.299 153 I CB -0.510 37.484 38.000 -0.009 0.000 1.015 153 I HN 0.128 nan 8.210 nan 0.000 0.396 154 I N 0.179 120.754 120.570 0.009 0.000 2.163 154 I HA -0.286 3.884 4.170 0.000 0.000 0.243 154 I C 2.691 178.820 176.117 0.019 0.000 1.085 154 I CA 1.490 62.799 61.300 0.016 0.000 1.347 154 I CB -0.612 37.402 38.000 0.024 0.000 1.044 154 I HN 0.206 nan 8.210 nan 0.000 0.408 155 R N 0.451 120.963 120.500 0.020 0.000 2.200 155 R HA -0.222 4.118 4.340 0.000 0.000 0.234 155 R C 2.076 178.389 176.300 0.021 0.000 1.127 155 R CA 1.375 57.488 56.100 0.021 0.000 0.989 155 R CB -0.280 30.032 30.300 0.020 0.000 0.869 155 R HN 0.346 nan 8.270 nan 0.000 0.459 156 E N 1.096 121.306 120.200 0.017 0.000 2.250 156 E HA 0.008 4.358 4.350 0.000 0.000 0.192 156 E C 1.427 178.036 176.600 0.015 0.000 0.986 156 E CA 0.497 56.907 56.400 0.016 0.000 0.849 156 E CB 0.080 29.788 29.700 0.012 0.000 0.797 156 E HN 0.266 nan 8.360 nan 0.000 0.482 157 I N 0.722 121.297 120.570 0.010 0.000 3.241 157 I HA -0.113 4.057 4.170 0.000 0.000 0.280 157 I C 1.379 177.506 176.117 0.017 0.000 1.320 157 I CA 0.515 61.818 61.300 0.005 0.000 1.413 157 I CB -0.121 37.877 38.000 -0.002 0.000 1.060 157 I HN -0.030 nan 8.210 nan 0.000 0.500 158 K N 0.679 121.093 120.400 0.025 0.000 2.350 158 K HA 0.282 4.602 4.320 0.000 0.000 0.196 158 K C 2.092 178.716 176.600 0.040 0.000 1.084 158 K CA 0.879 57.186 56.287 0.033 0.000 0.967 158 K CB -0.026 32.495 32.500 0.034 0.000 0.950 158 K HN 0.188 nan 8.250 nan 0.000 0.512 159 A N 0.862 123.705 122.820 0.039 0.000 1.855 159 A HA 0.160 4.480 4.320 0.000 0.000 0.213 159 A C 1.416 179.034 177.584 0.056 0.000 1.195 159 A CA 1.812 53.878 52.037 0.048 0.000 0.610 159 A CB -0.231 18.794 19.000 0.041 0.000 0.837 159 A HN 0.354 nan 8.150 nan 0.000 0.444 160 G N -1.537 107.289 108.800 0.043 0.000 4.783 160 G HA2 0.263 4.223 3.960 0.000 0.000 0.225 160 G HA3 0.263 4.223 3.960 0.000 0.000 0.225 160 G C -0.265 174.658 174.900 0.038 0.000 1.572 160 G CA -0.311 44.816 45.100 0.044 0.000 1.037 160 G HN 0.349 nan 8.290 nan 0.000 0.487 161 R N 1.411 121.926 120.500 0.024 0.000 2.239 161 R HA 0.648 4.988 4.340 0.000 0.000 0.332 161 R C -0.255 176.043 176.300 -0.003 0.000 0.988 161 R CA -0.524 55.587 56.100 0.019 0.000 0.859 161 R CB 0.380 30.683 30.300 0.006 0.000 1.148 161 R HN 0.423 nan 8.270 nan 0.000 0.482 162 I N -0.196 120.380 120.570 0.011 0.000 2.603 162 I HA 0.527 4.697 4.170 0.000 0.000 0.300 162 I C 0.158 176.234 176.117 -0.070 0.000 1.017 162 I CA -1.106 60.183 61.300 -0.017 0.000 1.098 162 I CB 1.891 39.888 38.000 -0.005 0.000 1.279 162 I HN 0.302 nan 8.210 nan 0.000 0.437 163 E N 3.706 123.821 120.200 -0.142 0.000 2.622 163 E HA 0.502 4.852 4.350 0.000 0.000 0.255 163 E C -1.234 175.255 176.600 -0.184 0.000 1.313 163 E CA -0.147 56.062 56.400 -0.319 0.000 1.011 163 E CB 1.221 30.793 29.700 -0.213 0.000 1.173 163 E HN 0.618 nan 8.360 nan 0.000 0.601 164 F N -1.395 118.554 119.950 -0.002 0.000 3.719 164 F HA 0.269 4.796 4.527 0.000 0.000 0.371 164 F C -0.938 174.860 175.800 -0.003 0.000 1.007 164 F CA -0.974 57.027 58.000 0.002 0.000 1.585 164 F CB -0.528 38.544 39.000 0.120 0.000 2.064 164 F HN 0.229 nan 8.300 nan 0.000 0.853 165 R N 2.162 122.723 120.500 0.102 0.000 2.393 165 R HA 0.481 4.821 4.340 0.000 0.000 0.310 165 R C -0.098 176.225 176.300 0.037 0.000 0.968 165 R CA -0.700 55.438 56.100 0.063 0.000 0.867 165 R CB 1.491 31.785 30.300 -0.010 0.000 1.124 165 R HN 0.673 nan 8.270 nan 0.000 0.450 166 N N 2.334 121.075 118.700 0.067 0.000 2.292 166 N HA -0.131 4.609 4.740 0.000 0.000 0.242 166 N C -0.763 174.755 175.510 0.013 0.000 1.243 166 N CA 0.305 53.380 53.050 0.042 0.000 0.851 166 N CB 0.511 39.043 38.487 0.075 0.000 1.093 166 N HN 0.727 nan 8.380 nan 0.000 0.450 167 D N 0.255 120.663 120.400 0.015 0.000 2.469 167 D HA 0.118 4.758 4.640 0.000 0.000 0.278 167 D C 1.172 177.504 176.300 0.053 0.000 1.231 167 D CA -0.475 53.547 54.000 0.037 0.000 1.075 167 D CB 0.551 41.407 40.800 0.094 0.000 1.121 167 D HN 0.692 nan 8.370 nan 0.000 0.571 168 K N -1.631 118.803 120.400 0.055 0.000 2.243 168 K HA -0.076 4.244 4.320 0.000 0.000 0.201 168 K C 1.640 178.273 176.600 0.054 0.000 1.051 168 K CA 1.163 57.478 56.287 0.048 0.000 0.970 168 K CB -0.489 32.034 32.500 0.038 0.000 0.755 168 K HN 0.489 nan 8.250 nan 0.000 0.465 169 T N -2.396 112.199 114.554 0.067 0.000 3.072 169 T HA 0.128 4.478 4.350 0.000 0.000 0.266 169 T C 1.346 176.088 174.700 0.072 0.000 1.127 169 T CA 0.522 62.661 62.100 0.065 0.000 1.107 169 T CB -0.265 68.643 68.868 0.067 0.000 0.910 169 T HN 0.530 nan 8.240 nan 0.000 0.513 170 G N 0.318 109.166 108.800 0.081 0.000 2.164 170 G HA2 0.212 4.173 3.960 0.000 0.000 0.212 170 G HA3 0.212 4.173 3.960 0.000 0.000 0.212 170 G C 0.015 174.971 174.900 0.092 0.000 1.031 170 G CA -0.283 44.866 45.100 0.081 0.000 0.730 170 G HN 1.226 nan 8.290 nan 0.000 0.501 171 A N -0.776 122.122 122.820 0.130 0.000 2.469 171 A HA 0.957 5.277 4.320 0.000 0.000 0.299 171 A C -0.649 177.048 177.584 0.188 0.000 1.098 171 A CA -0.465 51.684 52.037 0.188 0.000 0.737 171 A CB 2.035 21.190 19.000 0.258 0.000 1.312 171 A HN 1.430 nan 8.150 nan 0.000 0.414 172 I N 0.961 121.662 120.570 0.218 0.000 2.656 172 I HA 0.535 4.705 4.170 0.000 0.000 0.292 172 I C -1.444 174.831 176.117 0.263 0.000 1.144 172 I CA -0.531 60.794 61.300 0.040 0.000 1.038 172 I CB 1.754 39.788 38.000 0.057 0.000 1.244 172 I HN 0.872 nan 8.210 nan 0.000 0.420 173 H N 5.511 124.639 119.070 0.097 0.000 2.797 173 H HA 0.932 5.488 4.556 0.000 0.000 0.372 173 H C -1.213 174.007 175.328 -0.180 0.000 1.168 173 H CA -1.622 54.366 56.048 -0.099 0.000 1.163 173 H CB 1.808 31.553 29.762 -0.028 0.000 1.778 173 H HN 0.693 nan 8.280 nan 0.000 0.551 174 A N 1.892 124.519 122.820 -0.322 0.000 2.534 174 A HA 0.419 4.739 4.320 0.000 0.000 0.300 174 A C -3.226 174.068 177.584 -0.483 0.000 1.054 174 A CA -1.260 50.516 52.037 -0.436 0.000 0.858 174 A CB 0.934 19.515 19.000 -0.698 0.000 1.333 174 A HN 0.389 nan 8.150 nan 0.000 0.391 175 P HA 0.173 nan 4.420 nan 0.000 0.261 175 P C 1.017 178.161 177.300 -0.261 0.000 1.203 175 P CA 0.244 63.208 63.100 -0.226 0.000 0.767 175 P CB 0.719 32.334 31.700 -0.140 0.000 0.785 176 V N 1.493 121.258 119.914 -0.249 0.000 3.621 176 V HA 0.574 4.694 4.120 0.000 0.000 0.285 176 V C 0.742 176.684 176.094 -0.254 0.000 1.346 176 V CA 0.656 62.828 62.300 -0.214 0.000 1.104 176 V CB -0.637 31.100 31.823 -0.144 0.000 0.913 176 V HN 0.687 nan 8.190 nan 0.000 0.432 177 G N -0.195 108.415 108.800 -0.316 0.000 2.369 177 G HA2 0.197 4.157 3.960 0.000 0.000 0.293 177 G HA3 0.197 4.157 3.960 0.000 0.000 0.293 177 G C -1.368 173.256 174.900 -0.460 0.000 1.301 177 G CA -0.954 43.803 45.100 -0.572 0.000 0.913 177 G HN 0.110 nan 8.290 nan 0.000 0.540 178 K N -0.108 119.937 120.400 -0.592 0.000 2.098 178 K HA 0.641 4.961 4.320 0.000 0.000 0.257 178 K C 1.450 178.016 176.600 -0.055 0.000 0.999 178 K CA 0.084 56.267 56.287 -0.173 0.000 0.924 178 K CB 1.617 34.138 32.500 0.035 0.000 1.028 178 K HN 0.733 nan 8.250 nan 0.000 0.466 179 A N 1.039 123.876 122.820 0.028 0.000 1.929 179 A HA -0.107 4.213 4.320 0.000 0.000 0.216 179 A C 1.421 179.062 177.584 0.095 0.000 1.176 179 A CA 1.637 53.700 52.037 0.043 0.000 0.628 179 A CB -0.355 18.648 19.000 0.006 0.000 0.816 179 A HN 0.643 nan 8.150 nan 0.000 0.444 180 S N -0.918 114.857 115.700 0.125 0.000 2.768 180 S HA 0.352 4.822 4.470 0.000 0.000 0.246 180 S C -0.157 174.549 174.600 0.176 0.000 1.006 180 S CA -0.547 57.723 58.200 0.115 0.000 1.075 180 S CB -0.753 62.497 63.200 0.084 0.000 0.786 180 S HN 0.194 nan 8.310 nan 0.000 0.468 181 F N 4.220 124.165 119.950 -0.009 0.000 2.443 181 F HA 0.346 4.873 4.527 0.000 0.000 0.353 181 F C -2.086 173.692 175.800 -0.036 0.000 1.101 181 F CA -2.696 55.292 58.000 -0.020 0.000 1.226 181 F CB 0.576 39.567 39.000 -0.015 0.000 1.140 181 F HN 0.086 nan 8.300 nan 0.000 0.557 182 P HA -0.014 nan 4.420 nan 0.000 0.256 182 P C -2.284 174.942 177.300 -0.124 0.000 1.189 182 P CA -0.565 62.404 63.100 -0.217 0.000 0.808 182 P CB 0.333 31.829 31.700 -0.339 0.000 0.793 183 P HA -0.312 nan 4.420 nan 0.000 0.228 183 P C 1.035 178.350 177.300 0.025 0.000 0.798 183 P CA 2.141 65.247 63.100 0.010 0.000 1.070 183 P CB -0.442 31.257 31.700 -0.003 0.000 0.714 184 E N -1.116 119.082 120.200 -0.004 0.000 2.516 184 E HA -0.044 4.306 4.350 0.000 0.000 0.199 184 E C 1.580 178.195 176.600 0.024 0.000 1.069 184 E CA 0.738 57.151 56.400 0.022 0.000 0.876 184 E CB -0.599 29.110 29.700 0.015 0.000 0.843 184 E HN 0.377 nan 8.360 nan 0.000 0.530 185 K N 0.421 120.784 120.400 -0.061 0.000 2.005 185 K HA 0.063 4.383 4.320 0.000 0.000 0.206 185 K C 1.976 178.777 176.600 0.335 0.000 1.044 185 K CA 0.727 56.920 56.287 -0.156 0.000 0.942 185 K CB -0.211 31.968 32.500 -0.535 0.000 0.727 185 K HN 0.165 nan 8.250 nan 0.000 0.439 186 L N 0.772 122.236 121.223 0.403 0.000 2.017 186 L HA -0.193 4.147 4.340 0.000 0.000 0.208 186 L C 2.572 179.547 176.870 0.177 0.000 1.073 186 L CA 1.226 56.225 54.840 0.265 0.000 0.745 186 L CB -0.534 41.623 42.059 0.164 0.000 0.894 186 L HN 0.222 nan 8.230 nan 0.000 0.432 187 A N -0.299 122.610 122.820 0.148 0.000 1.948 187 A HA -0.280 4.040 4.320 0.000 0.000 0.220 187 A C 1.821 179.482 177.584 0.128 0.000 1.177 187 A CA 2.390 54.495 52.037 0.112 0.000 0.636 187 A CB -0.572 18.483 19.000 0.092 0.000 0.815 187 A HN 0.401 nan 8.150 nan 0.000 0.449 188 D N -1.024 119.485 120.400 0.183 0.000 2.183 188 D HA -0.042 4.598 4.640 0.000 0.000 0.205 188 D C 1.684 178.095 176.300 0.184 0.000 0.962 188 D CA 0.826 54.942 54.000 0.193 0.000 0.849 188 D CB -0.268 40.709 40.800 0.294 0.000 0.978 188 D HN 0.363 nan 8.370 nan 0.000 0.488 189 N N -0.173 118.684 118.700 0.262 0.000 2.453 189 N HA 0.019 4.759 4.740 0.000 0.000 0.183 189 N C 1.434 177.026 175.510 0.137 0.000 1.041 189 N CA 0.370 53.540 53.050 0.199 0.000 0.900 189 N CB 0.126 38.757 38.487 0.240 0.000 0.961 189 N HN 0.227 nan 8.380 nan 0.000 0.443 190 I N -0.106 120.540 120.570 0.127 0.000 2.296 190 I HA -0.129 4.041 4.170 0.000 0.000 0.242 190 I C 2.118 178.297 176.117 0.104 0.000 1.087 190 I CA 0.519 61.896 61.300 0.128 0.000 1.393 190 I CB -0.116 37.940 38.000 0.093 0.000 1.093 190 I HN 0.057 nan 8.210 nan 0.000 0.421 191 R N 1.026 121.562 120.500 0.059 0.000 2.117 191 R HA -0.210 4.130 4.340 0.000 0.000 0.243 191 R C 2.379 178.683 176.300 0.006 0.000 1.143 191 R CA 1.626 57.731 56.100 0.008 0.000 0.968 191 R CB -0.588 29.721 30.300 0.014 0.000 0.863 191 R HN 0.396 nan 8.270 nan 0.000 0.444 192 A N 0.886 123.737 122.820 0.053 0.000 1.908 192 A HA -0.214 4.106 4.320 0.000 0.000 0.218 192 A C 1.925 179.571 177.584 0.102 0.000 1.181 192 A CA 1.336 53.411 52.037 0.063 0.000 0.627 192 A CB -0.596 18.448 19.000 0.073 0.000 0.818 192 A HN 0.394 nan 8.150 nan 0.000 0.445 193 F N 0.620 120.549 119.950 -0.034 0.000 2.206 193 F HA -0.023 4.504 4.527 0.000 0.000 0.298 193 F C 1.841 177.543 175.800 -0.164 0.000 1.090 193 F CA 1.026 58.974 58.000 -0.086 0.000 1.323 193 F CB -0.302 38.631 39.000 -0.112 0.000 1.028 193 F HN 0.189 nan 8.300 nan 0.000 0.492 194 I N 0.071 120.383 120.570 -0.431 0.000 2.162 194 I HA -0.228 3.942 4.170 0.000 0.000 0.238 194 I C 2.380 178.289 176.117 -0.347 0.000 1.076 194 I CA 0.764 61.749 61.300 -0.525 0.000 1.353 194 I CB -0.604 37.203 38.000 -0.321 0.000 1.063 194 I HN -0.085 nan 8.210 nan 0.000 0.408 195 R N 1.170 121.552 120.500 -0.196 0.000 2.211 195 R HA -0.149 4.191 4.340 0.000 0.000 0.240 195 R C 2.085 178.316 176.300 -0.114 0.000 1.144 195 R CA 1.532 57.557 56.100 -0.126 0.000 0.992 195 R CB -0.967 29.291 30.300 -0.071 0.000 0.869 195 R HN 0.475 nan 8.270 nan 0.000 0.462 196 A N 0.063 122.817 122.820 -0.111 0.000 1.943 196 A HA -0.002 4.318 4.320 0.000 0.000 0.213 196 A C 2.056 179.627 177.584 -0.021 0.000 1.181 196 A CA 0.270 52.289 52.037 -0.030 0.000 0.653 196 A CB -0.172 18.928 19.000 0.166 0.000 0.833 196 A HN 0.178 nan 8.150 nan 0.000 0.451 197 L N 0.361 121.465 121.223 -0.200 0.000 2.179 197 L HA 0.008 4.348 4.340 0.000 0.000 0.208 197 L C 1.973 178.876 176.870 0.055 0.000 1.096 197 L CA 1.889 56.630 54.840 -0.166 0.000 0.779 197 L CB -0.582 41.045 42.059 -0.719 0.000 0.922 197 L HN 0.494 nan 8.230 nan 0.000 0.443 198 E N -0.313 119.868 120.200 -0.031 0.000 2.072 198 E HA -0.121 4.229 4.350 0.000 0.000 0.191 198 E C 2.018 178.669 176.600 0.084 0.000 0.985 198 E CA 0.995 57.475 56.400 0.135 0.000 0.801 198 E CB -0.312 29.383 29.700 -0.009 0.000 0.750 198 E HN 0.550 nan 8.360 nan 0.000 0.452 199 A N 1.197 123.979 122.820 -0.063 0.000 2.259 199 A HA -0.123 4.197 4.320 0.000 0.000 0.212 199 A C 0.362 177.785 177.584 -0.269 0.000 1.178 199 A CA 0.827 52.755 52.037 -0.182 0.000 0.734 199 A CB -0.222 18.617 19.000 -0.268 0.000 0.774 199 A HN 0.195 nan 8.150 nan 0.000 0.481 200 H N -0.189 118.941 119.070 0.100 0.000 2.418 200 H HA 0.325 4.881 4.556 0.000 0.000 0.238 200 H C -0.742 174.616 175.328 0.050 0.000 1.403 200 H CA -0.262 55.844 56.048 0.096 0.000 1.419 200 H CB 0.231 30.098 29.762 0.174 0.000 1.463 200 H HN 0.305 nan 8.280 nan 0.000 0.515 201 K N 2.843 123.210 120.400 -0.055 0.000 2.265 201 K HA 0.353 4.673 4.320 0.000 0.000 0.267 201 K C -2.664 173.805 176.600 -0.218 0.000 0.994 201 K CA -1.812 54.217 56.287 -0.429 0.000 0.860 201 K CB 1.312 33.410 32.500 -0.671 0.000 1.099 201 K HN 0.127 nan 8.250 nan 0.000 0.448 202 P HA 0.023 nan 4.420 nan 0.000 0.265 202 P C -0.256 176.985 177.300 -0.099 0.000 1.222 202 P CA 0.118 63.173 63.100 -0.074 0.000 0.767 202 P CB 0.785 32.471 31.700 -0.024 0.000 0.801 203 E N 2.569 122.729 120.200 -0.066 0.000 2.245 203 E HA -0.244 4.106 4.350 0.000 0.000 0.217 203 E C 1.494 178.060 176.600 -0.057 0.000 1.069 203 E CA 1.832 58.196 56.400 -0.059 0.000 0.877 203 E CB -0.436 29.244 29.700 -0.033 0.000 0.757 203 E HN 0.606 nan 8.360 nan 0.000 0.464 204 G N -0.564 108.210 108.800 -0.043 0.000 3.814 204 G HA2 0.410 4.370 3.960 0.000 0.000 0.293 204 G HA3 0.410 4.370 3.960 0.000 0.000 0.293 204 G C -0.270 174.612 174.900 -0.029 0.000 1.243 204 G CA 0.070 45.152 45.100 -0.031 0.000 1.053 204 G HN 0.239 nan 8.290 nan 0.000 0.562 205 A N 0.976 123.762 122.820 -0.056 0.000 2.798 205 A HA 0.493 4.813 4.320 0.000 0.000 0.316 205 A C 0.646 178.217 177.584 -0.023 0.000 1.506 205 A CA -0.489 51.523 52.037 -0.040 0.000 1.162 205 A CB 0.002 18.941 19.000 -0.102 0.000 1.138 205 A HN 0.349 nan 8.150 nan 0.000 0.532 206 K N 1.871 122.272 120.400 0.001 0.000 2.414 206 K HA 0.399 4.719 4.320 0.000 0.000 0.272 206 K C 0.920 177.537 176.600 0.029 0.000 0.993 206 K CA 1.348 57.640 56.287 0.009 0.000 0.964 206 K CB 0.250 32.756 32.500 0.011 0.000 0.925 206 K HN 1.464 nan 8.250 nan 0.000 0.487 207 G N 1.481 110.297 108.800 0.027 0.000 2.660 207 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 207 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 207 G C -0.874 174.063 174.900 0.062 0.000 1.345 207 G CA -0.460 44.666 45.100 0.042 0.000 0.877 207 G HN 0.614 nan 8.290 nan 0.000 0.549 208 T N 1.270 115.871 114.554 0.078 0.000 2.780 208 T HA 0.496 4.846 4.350 0.000 0.000 0.294 208 T C 0.940 175.757 174.700 0.195 0.000 0.949 208 T CA 0.101 62.267 62.100 0.111 0.000 1.074 208 T CB 1.533 70.446 68.868 0.075 0.000 0.910 208 T HN 0.629 nan 8.240 nan 0.000 0.501 209 F N 3.089 123.052 119.950 0.021 0.000 1.988 209 F HA 0.144 4.671 4.527 0.000 0.000 0.302 209 F C 0.959 176.767 175.800 0.014 0.000 1.375 209 F CA -0.194 57.816 58.000 0.016 0.000 1.186 209 F CB -0.725 38.280 39.000 0.008 0.000 0.932 209 F HN 0.440 nan 8.300 nan 0.000 0.523 210 L N 2.270 123.395 121.223 -0.164 0.000 2.780 210 L HA -0.070 4.270 4.340 0.000 0.000 0.275 210 L C 1.063 177.891 176.870 -0.071 0.000 1.153 210 L CA 0.304 54.989 54.840 -0.258 0.000 0.993 210 L CB -0.292 41.631 42.059 -0.226 0.000 1.319 210 L HN 0.334 nan 8.230 nan 0.000 0.479 211 R N 1.277 121.735 120.500 -0.070 0.000 2.195 211 R HA 0.085 4.425 4.340 0.000 0.000 0.197 211 R C 0.280 176.545 176.300 -0.058 0.000 0.990 211 R CA 0.641 56.725 56.100 -0.025 0.000 1.048 211 R CB 0.413 30.716 30.300 0.005 0.000 0.997 211 R HN 0.733 nan 8.270 nan 0.000 0.502 212 S N 0.042 115.693 115.700 -0.082 0.000 2.775 212 S HA 0.515 4.985 4.470 0.000 0.000 0.277 212 S C -0.733 173.726 174.600 -0.236 0.000 1.156 212 S CA -0.884 57.205 58.200 -0.185 0.000 1.081 212 S CB 1.639 64.813 63.200 -0.043 0.000 1.054 212 S HN -0.113 nan 8.310 nan 0.000 0.482 213 V N 4.227 123.913 119.914 -0.380 0.000 2.487 213 V HA 0.660 4.780 4.120 0.000 0.000 0.298 213 V C -1.119 174.778 176.094 -0.328 0.000 1.028 213 V CA -0.630 61.543 62.300 -0.212 0.000 0.860 213 V CB 0.472 32.214 31.823 -0.136 0.000 0.991 213 V HN 0.886 nan 8.190 nan 0.000 0.427 214 Y N 2.652 122.980 120.300 0.047 0.000 2.876 214 Y HA 0.841 5.391 4.550 0.000 0.000 0.318 214 Y C -0.129 175.786 175.900 0.024 0.000 1.275 214 Y CA -1.635 56.485 58.100 0.034 0.000 1.144 214 Y CB 1.582 40.069 38.460 0.045 0.000 1.376 214 Y HN 0.258 nan 8.280 nan 0.000 0.589 215 V N 0.707 120.743 119.914 0.203 0.000 2.568 215 V HA 0.320 4.440 4.120 0.000 0.000 0.276 215 V C -0.323 175.798 176.094 0.046 0.000 1.002 215 V CA -0.510 61.837 62.300 0.079 0.000 0.879 215 V CB 1.100 32.930 31.823 0.011 0.000 1.040 215 V HN 0.923 nan 8.190 nan 0.000 0.457 216 T N 2.489 117.078 114.554 0.058 0.000 2.893 216 T HA 0.785 5.135 4.350 0.000 0.000 0.279 216 T C 0.135 174.837 174.700 0.004 0.000 0.991 216 T CA 0.316 62.432 62.100 0.028 0.000 0.950 216 T CB 2.002 70.909 68.868 0.064 0.000 1.223 216 T HN 0.819 nan 8.240 nan 0.000 0.585 217 T N -1.221 113.332 114.554 -0.002 0.000 2.907 217 T HA 0.399 4.749 4.350 0.000 0.000 0.292 217 T C 1.246 175.951 174.700 0.008 0.000 1.043 217 T CA -0.494 61.601 62.100 -0.010 0.000 1.003 217 T CB 0.994 69.846 68.868 -0.026 0.000 1.084 217 T HN 0.501 nan 8.240 nan 0.000 0.483 218 T N 1.165 115.732 114.554 0.023 0.000 2.685 218 T HA -0.094 4.256 4.350 0.000 0.000 0.268 218 T C 0.723 175.459 174.700 0.061 0.000 1.034 218 T CA 1.610 63.751 62.100 0.070 0.000 1.149 218 T CB -0.354 68.611 68.868 0.162 0.000 0.860 218 T HN 0.573 nan 8.240 nan 0.000 0.449 219 M N 0.590 120.194 119.600 0.006 0.000 2.065 219 M HA 0.506 4.986 4.480 0.000 0.000 0.308 219 M C 0.113 176.402 176.300 -0.017 0.000 0.939 219 M CA 0.025 55.321 55.300 -0.006 0.000 0.890 219 M CB 0.593 33.158 32.600 -0.059 0.000 1.383 219 M HN 0.322 nan 8.290 nan 0.000 0.381 220 G N 3.421 112.221 108.800 0.001 0.000 2.306 220 G HA2 -0.025 3.936 3.960 0.000 0.000 0.262 220 G HA3 -0.025 3.936 3.960 0.000 0.000 0.262 220 G C -2.964 171.927 174.900 -0.015 0.000 1.263 220 G CA -1.332 43.772 45.100 0.007 0.000 1.088 220 G HN 0.380 nan 8.290 nan 0.000 0.489 221 P HA 0.111 nan 4.420 nan 0.000 0.268 221 P C -0.311 176.963 177.300 -0.044 0.000 1.134 221 P CA 1.262 64.344 63.100 -0.030 0.000 0.749 221 P CB 0.162 31.850 31.700 -0.020 0.000 0.731 222 S N 1.137 116.802 115.700 -0.058 0.000 2.539 222 S HA 0.316 4.786 4.470 0.000 0.000 0.235 222 S C -0.236 174.370 174.600 0.009 0.000 1.326 222 S CA -0.800 57.367 58.200 -0.055 0.000 1.183 222 S CB 0.526 63.622 63.200 -0.173 0.000 1.073 222 S HN 0.367 nan 8.310 nan 0.000 0.480 223 V N 1.538 121.435 119.914 -0.029 0.000 2.387 223 V HA 0.433 4.553 4.120 0.000 0.000 0.260 223 V C 0.605 176.717 176.094 0.030 0.000 1.054 223 V CA -0.735 61.499 62.300 -0.110 0.000 0.967 223 V CB 0.065 31.577 31.823 -0.519 0.000 1.036 223 V HN 0.806 nan 8.190 nan 0.000 0.481 224 R N 4.821 125.445 120.500 0.206 0.000 2.623 224 R HA 0.504 4.844 4.340 0.000 0.000 0.271 224 R C -0.207 176.103 176.300 0.016 0.000 1.043 224 R CA 0.026 56.152 56.100 0.042 0.000 1.083 224 R CB 0.464 30.688 30.300 -0.127 0.000 0.974 224 R HN 0.968 nan 8.270 nan 0.000 0.436 225 I N -0.148 120.394 120.570 -0.046 0.000 3.445 225 I HA 0.395 4.565 4.170 0.000 0.000 0.303 225 I C -0.612 175.509 176.117 0.007 0.000 1.129 225 I CA -1.285 60.042 61.300 0.045 0.000 0.989 225 I CB 1.615 39.644 38.000 0.048 0.000 1.314 225 I HN 0.434 nan 8.210 nan 0.000 0.488 226 N N 3.417 122.150 118.700 0.055 0.000 2.462 226 N HA 0.293 5.033 4.740 0.000 0.000 0.242 226 N C -2.065 173.484 175.510 0.065 0.000 1.010 226 N CA -1.998 51.093 53.050 0.069 0.000 0.939 226 N CB 1.272 39.809 38.487 0.083 0.000 1.127 226 N HN 0.431 nan 8.380 nan 0.000 0.509 227 P HA -0.002 nan 4.420 nan 0.000 0.259 227 P C -0.727 176.386 177.300 -0.313 0.000 1.307 227 P CA 0.573 63.591 63.100 -0.136 0.000 0.768 227 P CB -0.298 31.274 31.700 -0.214 0.000 1.199 228 H N -1.203 117.854 119.070 -0.021 0.000 2.674 228 H HA 0.273 4.829 4.556 0.000 0.000 0.235 228 H C 0.564 175.891 175.328 -0.001 0.000 1.330 228 H CA -0.282 55.759 56.048 -0.012 0.000 1.052 228 H CB 0.245 30.001 29.762 -0.011 0.000 1.954 228 H HN 0.089 nan 8.280 nan 0.000 0.566 229 S N 0.000 115.744 115.700 0.074 0.000 2.498 229 S HA 0.000 4.470 4.470 0.000 0.000 0.327 229 S CA 0.000 58.238 58.200 0.064 0.000 1.107 229 S CB 0.000 63.241 63.200 0.069 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517