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 3hq9_1_B DATA FIRST_RESID 21 DATA SEQUENCE AADELQQRAQ GLFKPVPAKA PTLKGNPASP VKVELGKMLY FDPRLSASHL DATA SEQUENCE ISCNTCHNVG LGGGDLQATS TGHGWQKGPR NAPTVLNSVF NTAQFWDGRA DATA SEQUENCE KDLXXXXXXX XQAPVEMNNT PDQVVKTLNS IPDYVALFKK AFPGEKDPVT DATA SEQUENCE FDNMAKAIEV FEATLITPDS PFDQYLKGKK KALDGKQTAG LKLFLDKGCV DATA SEQUENCE ACHGGLNLGG TGYFPFGVVE KXXXXXXXXX XXGRFAVTNT AKDEYVFRAP DATA SEQUENCE SLRNVAITYP YFHSGVVWSL KEAVAVMGSA QFGIKLSDDE SEAIAAFLGS DATA SEQUENCE LTGKQPKVVY PIMPASTDAT PRPRL 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.608 177.584 0.039 0.000 1.274 21 A CA 0.000 52.053 52.037 0.026 0.000 0.836 21 A CB 0.000 19.014 19.000 0.023 0.000 0.831 22 A N 0.822 123.668 122.820 0.043 0.000 1.902 22 A HA -0.112 4.512 4.320 0.507 0.000 0.217 22 A C 1.535 179.155 177.584 0.060 0.000 1.181 22 A CA 2.312 54.388 52.037 0.065 0.000 0.623 22 A CB -0.605 18.432 19.000 0.061 0.000 0.818 22 A HN 0.476 nan 8.150 nan 0.000 0.443 23 D N -0.428 119.989 120.400 0.029 0.000 2.117 23 D HA 0.010 4.954 4.640 0.507 0.000 0.198 23 D C 2.277 178.585 176.300 0.014 0.000 0.982 23 D CA 1.807 55.811 54.000 0.007 0.000 0.828 23 D CB -0.645 40.154 40.800 -0.002 0.000 0.967 23 D HN 0.636 nan 8.370 nan 0.000 0.464 24 E N 1.029 121.244 120.200 0.025 0.000 2.077 24 E HA -0.149 4.506 4.350 0.507 0.000 0.193 24 E C 2.012 178.643 176.600 0.051 0.000 0.989 24 E CA 1.064 57.481 56.400 0.029 0.000 0.800 24 E CB -0.966 28.750 29.700 0.026 0.000 0.746 24 E HN 0.203 nan 8.360 nan 0.000 0.452 25 L N 0.528 121.797 121.223 0.076 0.000 2.017 25 L HA -0.132 4.512 4.340 0.507 0.000 0.208 25 L C 2.698 179.678 176.870 0.184 0.000 1.073 25 L CA 2.816 57.730 54.840 0.124 0.000 0.745 25 L CB -0.499 41.642 42.059 0.136 0.000 0.894 25 L HN 0.533 nan 8.230 nan 0.000 0.432 26 Q N -1.023 118.868 119.800 0.152 0.000 2.084 26 Q HA -0.295 4.350 4.340 0.507 0.000 0.202 26 Q C 2.339 178.347 176.000 0.013 0.000 0.978 26 Q CA 2.109 57.932 55.803 0.033 0.000 0.844 26 Q CB -0.205 28.389 28.738 -0.240 0.000 0.898 26 Q HN 0.713 nan 8.270 nan 0.000 0.426 27 Q N 0.100 119.905 119.800 0.008 0.000 2.124 27 Q HA -0.222 4.422 4.340 0.507 0.000 0.202 27 Q C 2.151 178.175 176.000 0.041 0.000 0.977 27 Q CA 1.340 57.146 55.803 0.005 0.000 0.850 27 Q CB -0.033 28.703 28.738 -0.002 0.000 0.901 27 Q HN 0.264 nan 8.270 nan 0.000 0.429 28 R N -0.283 120.257 120.500 0.067 0.000 2.083 28 R HA -0.165 4.479 4.340 0.507 0.000 0.237 28 R C 2.172 178.547 176.300 0.125 0.000 1.137 28 R CA 1.487 57.633 56.100 0.076 0.000 0.951 28 R CB -0.379 29.970 30.300 0.081 0.000 0.851 28 R HN 0.324 nan 8.270 nan 0.000 0.434 29 A N 0.584 123.549 122.820 0.242 0.000 1.902 29 A HA -0.219 4.406 4.320 0.507 0.000 0.217 29 A C 2.020 179.809 177.584 0.343 0.000 1.181 29 A CA 1.561 53.871 52.037 0.454 0.000 0.623 29 A CB -0.492 18.905 19.000 0.662 0.000 0.818 29 A HN 0.518 nan 8.150 nan 0.000 0.443 30 Q N -0.969 118.928 119.800 0.161 0.000 2.291 30 Q HA -0.067 4.577 4.340 0.507 0.000 0.206 30 Q C 1.781 177.809 176.000 0.047 0.000 0.976 30 Q CA 0.908 56.754 55.803 0.072 0.000 0.875 30 Q CB -0.261 28.471 28.738 -0.009 0.000 0.927 30 Q HN 0.679 nan 8.270 nan 0.000 0.450 31 G N -0.774 108.044 108.800 0.030 0.000 3.042 31 G HA2 0.105 4.369 3.960 0.507 0.000 0.212 31 G HA3 0.105 4.369 3.960 0.507 0.000 0.212 31 G C 0.990 175.854 174.900 -0.062 0.000 1.166 31 G CA -0.020 45.073 45.100 -0.011 0.000 0.767 31 G HN 0.167 nan 8.290 nan 0.000 0.546 32 L N -1.450 119.702 121.223 -0.118 0.000 2.840 32 L HA 0.478 5.123 4.340 0.507 0.000 0.249 32 L C -0.256 176.309 176.870 -0.508 0.000 1.119 32 L CA -0.036 54.577 54.840 -0.378 0.000 0.930 32 L CB 0.518 42.210 42.059 -0.612 0.000 1.295 32 L HN 0.006 nan 8.230 nan 0.000 0.534 33 F N -0.743 119.280 119.950 0.122 0.000 2.640 33 F HA 0.581 5.413 4.527 0.508 0.000 0.324 33 F C -0.122 175.698 175.800 0.032 0.000 1.077 33 F CA -0.996 57.080 58.000 0.126 0.000 0.965 33 F CB 1.372 40.532 39.000 0.266 0.000 1.351 33 F HN -0.374 nan 8.300 nan 0.000 0.487 34 K N 1.498 122.026 120.400 0.214 0.000 2.426 34 K HA 0.470 5.095 4.320 0.507 0.000 0.251 34 K C -3.006 173.585 176.600 -0.014 0.000 0.941 34 K CA -1.878 54.437 56.287 0.048 0.000 0.808 34 K CB 2.620 35.114 32.500 -0.010 0.000 1.265 34 K HN 0.190 nan 8.250 nan 0.000 0.432 35 P HA 0.104 nan 4.420 nan 0.000 0.274 35 P C -0.046 177.166 177.300 -0.148 0.000 1.231 35 P CA -0.483 62.554 63.100 -0.105 0.000 0.790 35 P CB 0.592 32.229 31.700 -0.105 0.000 0.951 36 V N 4.284 124.109 119.914 -0.148 0.000 2.599 36 V HA 0.054 4.478 4.120 0.507 0.000 0.300 36 V C -1.334 174.696 176.094 -0.106 0.000 1.034 36 V CA -0.731 61.454 62.300 -0.191 0.000 1.115 36 V CB -0.346 31.434 31.823 -0.072 0.000 0.934 36 V HN 0.653 nan 8.190 nan 0.000 0.485 37 P HA 0.173 nan 4.420 nan 0.000 0.272 37 P C 0.344 177.657 177.300 0.022 0.000 1.240 37 P CA -0.256 62.835 63.100 -0.016 0.000 0.791 37 P CB 1.069 32.785 31.700 0.026 0.000 0.978 38 A N 0.576 123.402 122.820 0.010 0.000 2.014 38 A HA 0.205 4.830 4.320 0.507 0.000 0.218 38 A C 1.282 178.876 177.584 0.017 0.000 1.163 38 A CA 1.568 53.611 52.037 0.009 0.000 0.652 38 A CB -0.873 18.126 19.000 -0.002 0.000 0.808 38 A HN 0.725 nan 8.150 nan 0.000 0.449 39 K N -0.571 119.845 120.400 0.027 0.000 2.328 39 K HA 0.780 5.405 4.320 0.507 0.000 0.246 39 K C -0.049 176.572 176.600 0.034 0.000 0.955 39 K CA -0.308 55.990 56.287 0.019 0.000 0.817 39 K CB 0.804 33.309 32.500 0.009 0.000 1.208 39 K HN 1.276 nan 8.250 nan 0.000 0.432 40 A N 3.535 126.354 122.820 -0.002 0.000 2.567 40 A HA 0.420 5.044 4.320 0.507 0.000 0.240 40 A C -1.527 176.052 177.584 -0.009 0.000 1.053 40 A CA -0.372 51.645 52.037 -0.033 0.000 0.755 40 A CB -0.722 18.233 19.000 -0.075 0.000 0.978 40 A HN 0.667 nan 8.150 nan 0.000 0.507 41 P HA 0.208 nan 4.420 nan 0.000 0.274 41 P C -0.239 177.047 177.300 -0.024 0.000 1.237 41 P CA -0.175 62.942 63.100 0.029 0.000 0.793 41 P CB 0.456 32.207 31.700 0.086 0.000 0.977 42 T N 2.288 116.840 114.554 -0.004 0.000 2.851 42 T HA 0.290 4.944 4.350 0.507 0.000 0.298 42 T C 0.395 175.082 174.700 -0.022 0.000 0.977 42 T CA -0.097 61.994 62.100 -0.016 0.000 1.126 42 T CB -0.093 68.772 68.868 -0.004 0.000 0.916 42 T HN 0.181 nan 8.240 nan 0.000 0.529 43 L N 2.428 123.632 121.223 -0.032 0.000 2.307 43 L HA 0.519 5.163 4.340 0.507 0.000 0.282 43 L C 0.938 177.799 176.870 -0.015 0.000 1.051 43 L CA -1.271 53.548 54.840 -0.034 0.000 0.804 43 L CB 0.494 42.525 42.059 -0.046 0.000 1.197 43 L HN 0.641 nan 8.230 nan 0.000 0.431 44 K N 1.893 122.286 120.400 -0.012 0.000 2.430 44 K HA 0.309 4.934 4.320 0.507 0.000 0.280 44 K C 1.132 177.735 176.600 0.005 0.000 1.063 44 K CA 0.451 56.737 56.287 -0.002 0.000 1.071 44 K CB -0.775 31.724 32.500 -0.002 0.000 0.899 44 K HN 1.021 nan 8.250 nan 0.000 0.473 45 G N 1.037 109.844 108.800 0.011 0.000 2.258 45 G HA2 -0.253 4.012 3.960 0.507 0.000 0.274 45 G HA3 -0.253 4.012 3.960 0.507 0.000 0.274 45 G C 0.104 175.025 174.900 0.035 0.000 1.021 45 G CA 0.619 45.732 45.100 0.022 0.000 0.798 45 G HN 1.385 nan 8.290 nan 0.000 0.507 46 N N -0.014 118.700 118.700 0.024 0.000 2.751 46 N HA 0.344 5.388 4.740 0.507 0.000 0.238 46 N C -2.645 172.866 175.510 0.002 0.000 1.351 46 N CA -1.378 51.692 53.050 0.034 0.000 0.751 46 N CB 1.804 40.312 38.487 0.034 0.000 1.342 46 N HN 0.131 nan 8.380 nan 0.000 0.540 47 P HA 0.306 nan 4.420 nan 0.000 0.278 47 P C -0.671 176.591 177.300 -0.064 0.000 1.238 47 P CA -0.432 62.648 63.100 -0.033 0.000 0.794 47 P CB 1.234 32.916 31.700 -0.030 0.000 0.955 48 A N 2.601 125.385 122.820 -0.060 0.000 2.327 48 A HA 0.593 5.217 4.320 0.507 0.000 0.283 48 A C 0.352 177.887 177.584 -0.082 0.000 1.127 48 A CA -0.135 51.859 52.037 -0.073 0.000 0.810 48 A CB 0.057 19.024 19.000 -0.055 0.000 1.066 48 A HN 0.660 nan 8.150 nan 0.000 0.492 49 S N 1.330 116.969 115.700 -0.101 0.000 2.588 49 S HA 0.674 5.448 4.470 0.507 0.000 0.275 49 S C -2.607 171.942 174.600 -0.085 0.000 1.130 49 S CA -1.138 57.005 58.200 -0.094 0.000 0.855 49 S CB 1.570 64.698 63.200 -0.121 0.000 1.116 49 S HN 0.250 nan 8.310 nan 0.000 0.472 50 P HA -0.087 nan 4.420 nan 0.000 0.215 50 P C 1.600 178.858 177.300 -0.070 0.000 1.153 50 P CA 0.779 63.847 63.100 -0.054 0.000 0.853 50 P CB 0.029 31.703 31.700 -0.044 0.000 0.788 51 V N -0.091 119.770 119.914 -0.088 0.000 2.515 51 V HA -0.212 4.213 4.120 0.507 0.000 0.250 51 V C 2.326 178.334 176.094 -0.143 0.000 1.058 51 V CA 1.818 64.057 62.300 -0.102 0.000 1.064 51 V CB -0.757 31.007 31.823 -0.099 0.000 0.675 51 V HN 0.041 nan 8.190 nan 0.000 0.461 52 K N -0.670 119.619 120.400 -0.184 0.000 2.103 52 K HA -0.098 4.527 4.320 0.507 0.000 0.204 52 K C 1.981 178.503 176.600 -0.131 0.000 1.052 52 K CA 1.644 57.788 56.287 -0.238 0.000 0.945 52 K CB -0.049 32.259 32.500 -0.321 0.000 0.722 52 K HN 0.433 nan 8.250 nan 0.000 0.443 53 V N 1.385 121.254 119.914 -0.075 0.000 2.343 53 V HA -0.218 4.207 4.120 0.507 0.000 0.247 53 V C 2.273 178.349 176.094 -0.030 0.000 1.051 53 V CA 2.127 64.430 62.300 0.006 0.000 1.036 53 V CB -0.473 31.370 31.823 0.035 0.000 0.654 53 V HN 0.409 nan 8.190 nan 0.000 0.451 54 E N 0.350 120.508 120.200 -0.069 0.000 2.077 54 E HA -0.223 4.432 4.350 0.507 0.000 0.193 54 E C 1.944 178.475 176.600 -0.115 0.000 0.989 54 E CA 1.361 57.701 56.400 -0.100 0.000 0.800 54 E CB -0.455 29.198 29.700 -0.079 0.000 0.746 54 E HN 0.417 nan 8.360 nan 0.000 0.452 55 L N 0.006 121.166 121.223 -0.105 0.000 2.017 55 L HA 0.003 4.648 4.340 0.507 0.000 0.208 55 L C 2.208 179.022 176.870 -0.093 0.000 1.073 55 L CA 2.529 57.312 54.840 -0.095 0.000 0.745 55 L CB -1.155 40.780 42.059 -0.208 0.000 0.894 55 L HN 0.237 nan 8.230 nan 0.000 0.432 56 G N -0.807 107.936 108.800 -0.095 0.000 2.440 56 G HA2 -0.351 3.913 3.960 0.507 0.000 0.218 56 G HA3 -0.351 3.913 3.960 0.507 0.000 0.218 56 G C 1.721 176.513 174.900 -0.180 0.000 1.154 56 G CA 0.942 46.020 45.100 -0.038 0.000 0.767 56 G HN 0.472 nan 8.290 nan 0.000 0.552 57 K N -0.267 119.817 120.400 -0.527 0.000 2.026 57 K HA -0.034 4.590 4.320 0.507 0.000 0.208 57 K C 2.640 179.083 176.600 -0.261 0.000 1.048 57 K CA 1.348 57.019 56.287 -1.025 0.000 0.929 57 K CB -0.239 31.668 32.500 -0.988 0.000 0.713 57 K HN 0.319 nan 8.250 nan 0.000 0.439 58 M N 0.721 120.253 119.600 -0.115 0.000 2.080 58 M HA -0.210 4.574 4.480 0.507 0.000 0.260 58 M C 2.152 178.546 176.300 0.158 0.000 1.068 58 M CA 1.652 56.992 55.300 0.067 0.000 1.109 58 M CB -0.348 32.348 32.600 0.161 0.000 1.342 58 M HN 0.147 nan 8.290 nan 0.000 0.405 59 L N -1.658 119.620 121.223 0.091 0.000 2.046 59 L HA -0.229 4.415 4.340 0.507 0.000 0.208 59 L C 2.538 179.442 176.870 0.057 0.000 1.077 59 L CA 1.366 56.226 54.840 0.032 0.000 0.747 59 L CB -0.843 41.195 42.059 -0.035 0.000 0.896 59 L HN 0.243 nan 8.230 nan 0.000 0.432 60 Y N -0.225 120.031 120.300 -0.074 0.000 2.256 60 Y HA -0.246 4.595 4.550 0.486 0.000 0.288 60 Y C 1.857 177.606 175.900 -0.252 0.000 1.155 60 Y CA 1.550 59.566 58.100 -0.139 0.000 1.203 60 Y CB -0.027 38.351 38.460 -0.136 0.000 0.980 60 Y HN 0.016 nan 8.280 nan 0.000 0.530 61 F N -0.658 119.317 119.950 0.042 0.000 2.727 61 F HA 0.114 4.842 4.527 0.334 0.000 0.302 61 F C 0.502 176.300 175.800 -0.003 0.000 1.097 61 F CA -0.038 57.943 58.000 -0.033 0.000 1.330 61 F CB 0.172 39.042 39.000 -0.217 0.000 1.084 61 F HN -0.144 nan 8.300 nan 0.000 0.578 62 D N 2.339 122.825 120.400 0.144 0.000 2.347 62 D HA 0.121 5.065 4.640 0.507 0.000 0.235 62 D C -1.730 174.609 176.300 0.065 0.000 1.149 62 D CA -2.165 51.913 54.000 0.129 0.000 0.850 62 D CB 1.534 42.426 40.800 0.154 0.000 1.061 62 D HN 0.007 nan 8.370 nan 0.000 0.487 63 P HA -0.021 nan 4.420 nan 0.000 0.237 63 P C 0.873 178.189 177.300 0.027 0.000 1.178 63 P CA 0.292 63.431 63.100 0.066 0.000 0.766 63 P CB 0.330 32.094 31.700 0.107 0.000 0.876 64 R N -0.340 120.106 120.500 -0.090 0.000 2.316 64 R HA 0.106 4.750 4.340 0.507 0.000 0.202 64 R C 2.157 178.429 176.300 -0.046 0.000 1.029 64 R CA 0.372 56.299 56.100 -0.288 0.000 1.018 64 R CB -0.584 29.462 30.300 -0.424 0.000 0.888 64 R HN 0.271 nan 8.270 nan 0.000 0.471 65 L N 0.783 122.011 121.223 0.009 0.000 2.275 65 L HA -0.054 4.590 4.340 0.507 0.000 0.215 65 L C 1.140 178.068 176.870 0.097 0.000 1.119 65 L CA 0.548 55.418 54.840 0.050 0.000 0.790 65 L CB -0.526 41.549 42.059 0.028 0.000 0.919 65 L HN 0.170 nan 8.230 nan 0.000 0.443 66 S N -1.006 114.768 115.700 0.123 0.000 2.646 66 S HA 0.488 5.262 4.470 0.507 0.000 0.276 66 S C 1.107 175.842 174.600 0.226 0.000 1.222 66 S CA -0.205 58.089 58.200 0.156 0.000 1.014 66 S CB 2.222 65.519 63.200 0.161 0.000 0.991 66 S HN 0.119 nan 8.310 nan 0.000 0.533 67 A N 2.100 125.012 122.820 0.153 0.000 1.908 67 A HA -0.062 4.562 4.320 0.507 0.000 0.218 67 A C 2.381 180.050 177.584 0.142 0.000 1.181 67 A CA 2.023 54.127 52.037 0.112 0.000 0.627 67 A CB -1.586 17.395 19.000 -0.032 0.000 0.818 67 A HN 1.402 nan 8.150 nan 0.000 0.445 68 S N -1.985 113.865 115.700 0.250 0.000 2.453 68 S HA -0.125 4.650 4.470 0.507 0.000 0.231 68 S C 0.734 175.446 174.600 0.187 0.000 1.005 68 S CA 0.973 59.290 58.200 0.194 0.000 0.949 68 S CB -0.810 62.507 63.200 0.196 0.000 0.774 68 S HN 0.745 nan 8.310 nan 0.000 0.510 69 H N -0.129 119.008 119.070 0.111 0.000 2.958 69 H HA -0.114 4.747 4.556 0.508 0.000 0.274 69 H C 0.260 175.645 175.328 0.095 0.000 1.184 69 H CA 0.778 56.884 56.048 0.096 0.000 1.143 69 H CB -1.848 27.966 29.762 0.087 0.000 1.297 69 H HN 0.429 nan 8.280 nan 0.000 0.356 70 L N -0.180 121.167 121.223 0.206 0.000 2.642 70 L HA 0.325 4.970 4.340 0.507 0.000 0.233 70 L C 0.654 177.601 176.870 0.127 0.000 1.077 70 L CA 0.345 55.275 54.840 0.150 0.000 0.879 70 L CB 0.798 42.932 42.059 0.125 0.000 1.151 70 L HN 0.086 nan 8.230 nan 0.000 0.495 71 I N 0.141 120.784 120.570 0.122 0.000 2.436 71 I HA 0.272 4.746 4.170 0.507 0.000 0.289 71 I C 0.051 176.198 176.117 0.049 0.000 1.010 71 I CA -0.263 61.085 61.300 0.080 0.000 1.098 71 I CB 1.992 40.041 38.000 0.082 0.000 1.266 71 I HN 0.021 nan 8.210 nan 0.000 0.434 72 S N 3.358 119.061 115.700 0.004 0.000 2.759 72 S HA 0.338 5.112 4.470 0.507 0.000 0.310 72 S C 0.978 175.467 174.600 -0.185 0.000 1.123 72 S CA -0.730 57.429 58.200 -0.069 0.000 0.959 72 S CB 1.450 64.617 63.200 -0.056 0.000 1.172 72 S HN 0.709 nan 8.310 nan 0.000 0.539 73 C N 0.896 119.975 119.300 -0.368 0.000 2.413 73 C HA -0.046 4.718 4.460 0.507 0.000 0.276 73 C C 2.712 177.356 174.990 -0.577 0.000 1.248 73 C CA 1.479 60.161 59.018 -0.560 0.000 1.742 73 C CB -1.999 25.062 27.740 -1.131 0.000 2.017 73 C HN 1.033 nan 8.230 nan 0.000 0.481 74 N N 0.593 118.887 118.700 -0.677 0.000 2.289 74 N HA -0.118 4.926 4.740 0.507 0.000 0.184 74 N C 1.505 176.953 175.510 -0.103 0.000 1.016 74 N CA 1.579 54.434 53.050 -0.325 0.000 0.872 74 N CB -0.193 38.060 38.487 -0.390 0.000 0.973 74 N HN 0.479 nan 8.380 nan 0.000 0.433 75 T N -1.139 113.355 114.554 -0.100 0.000 2.684 75 T HA -0.146 4.508 4.350 0.507 0.000 0.267 75 T C 1.776 176.419 174.700 -0.095 0.000 1.036 75 T CA 1.485 63.557 62.100 -0.046 0.000 1.148 75 T CB -0.431 68.419 68.868 -0.031 0.000 0.863 75 T HN 0.418 nan 8.240 nan 0.000 0.436 76 C N 0.030 119.218 119.300 -0.186 0.000 2.735 76 C HA 0.181 4.945 4.460 0.507 0.000 0.271 76 C C 0.828 175.546 174.990 -0.454 0.000 1.281 76 C CA -0.529 58.291 59.018 -0.329 0.000 1.719 76 C CB -0.564 26.916 27.740 -0.434 0.000 2.024 76 C HN 0.542 nan 8.230 nan 0.000 0.566 77 H N 1.373 120.404 119.070 -0.064 0.000 2.348 77 H HA 0.232 5.089 4.556 0.502 0.000 0.232 77 H C -0.641 174.718 175.328 0.051 0.000 1.419 77 H CA -0.094 55.951 56.048 -0.005 0.000 1.416 77 H CB -0.101 29.677 29.762 0.026 0.000 1.510 77 H HN 0.278 nan 8.280 nan 0.000 0.507 78 N N 2.375 121.137 118.700 0.104 0.000 2.408 78 N HA -0.013 5.031 4.740 0.507 0.000 0.257 78 N C 1.569 177.163 175.510 0.142 0.000 1.064 78 N CA -0.049 53.073 53.050 0.120 0.000 0.952 78 N CB 1.510 40.046 38.487 0.082 0.000 1.093 78 N HN 0.284 nan 8.380 nan 0.000 0.490 79 V N 2.579 122.611 119.914 0.197 0.000 2.594 79 V HA 0.009 4.433 4.120 0.507 0.000 0.253 79 V C 1.670 177.846 176.094 0.137 0.000 1.069 79 V CA 1.957 64.355 62.300 0.164 0.000 1.082 79 V CB -0.867 31.093 31.823 0.228 0.000 0.680 79 V HN 0.579 nan 8.190 nan 0.000 0.469 80 G N -0.167 108.727 108.800 0.157 0.000 2.880 80 G HA2 0.266 4.531 3.960 0.507 0.000 0.209 80 G HA3 0.266 4.531 3.960 0.507 0.000 0.209 80 G C 0.874 175.827 174.900 0.089 0.000 1.157 80 G CA 0.098 45.272 45.100 0.123 0.000 0.779 80 G HN 0.558 nan 8.290 nan 0.000 0.539 81 L N 0.491 121.757 121.223 0.071 0.000 3.083 81 L HA 0.374 5.018 4.340 0.507 0.000 0.286 81 L C 1.399 178.260 176.870 -0.015 0.000 1.307 81 L CA -0.053 54.807 54.840 0.033 0.000 0.897 81 L CB 0.534 42.608 42.059 0.025 0.000 1.306 81 L HN 0.180 nan 8.230 nan 0.000 0.569 82 G N -0.042 108.759 108.800 0.003 0.000 2.166 82 G HA2 -0.266 3.998 3.960 0.507 0.000 0.260 82 G HA3 -0.266 3.998 3.960 0.507 0.000 0.260 82 G C 0.987 175.877 174.900 -0.018 0.000 0.986 82 G CA 0.374 45.462 45.100 -0.021 0.000 0.683 82 G HN 0.897 nan 8.290 nan 0.000 0.527 83 G N -2.292 106.519 108.800 0.017 0.000 2.157 83 G HA2 0.225 4.490 3.960 0.507 0.000 0.248 83 G HA3 0.225 4.490 3.960 0.507 0.000 0.248 83 G C 1.312 176.264 174.900 0.087 0.000 0.979 83 G CA 1.009 46.143 45.100 0.057 0.000 0.650 83 G HN 2.140 nan 8.290 nan 0.000 0.529 84 G N -0.517 108.284 108.800 0.003 0.000 3.217 84 G HA2 0.636 4.900 3.960 0.507 0.000 0.213 84 G HA3 0.636 4.900 3.960 0.507 0.000 0.213 84 G C 0.232 175.074 174.900 -0.097 0.000 1.294 84 G CA 0.754 45.822 45.100 -0.054 0.000 0.987 84 G HN 0.604 nan 8.290 nan 0.000 0.584 85 D N -1.706 118.609 120.400 -0.143 0.000 2.520 85 D HA 0.115 5.060 4.640 0.507 0.000 0.223 85 D C 1.276 177.521 176.300 -0.093 0.000 1.186 85 D CA -0.254 53.677 54.000 -0.117 0.000 0.821 85 D CB -0.201 40.513 40.800 -0.143 0.000 1.072 85 D HN 0.448 nan 8.370 nan 0.000 0.518 86 L N -0.918 120.215 121.223 -0.151 0.000 4.496 86 L HA -0.228 4.416 4.340 0.507 0.000 0.419 86 L C -0.520 176.364 176.870 0.024 0.000 1.139 86 L CA 0.793 55.591 54.840 -0.071 0.000 0.975 86 L CB -1.682 40.429 42.059 0.087 0.000 2.099 86 L HN 0.209 nan 8.230 nan 0.000 0.818 87 Q N -0.804 118.939 119.800 -0.094 0.000 2.351 87 Q HA 0.674 5.319 4.340 0.507 0.000 0.273 87 Q C 1.014 176.907 176.000 -0.179 0.000 1.077 87 Q CA 0.325 56.104 55.803 -0.041 0.000 0.843 87 Q CB 1.772 30.471 28.738 -0.066 0.000 1.367 87 Q HN 0.114 nan 8.270 nan 0.000 0.449 88 A N 1.721 124.496 122.820 -0.075 0.000 1.835 88 A HA -0.073 4.551 4.320 0.507 0.000 0.215 88 A C 0.949 178.435 177.584 -0.162 0.000 1.199 88 A CA 2.206 54.145 52.037 -0.163 0.000 0.615 88 A CB -0.369 18.643 19.000 0.020 0.000 0.838 88 A HN 0.765 nan 8.150 nan 0.000 0.444 89 T N -3.634 110.862 114.554 -0.097 0.000 2.916 89 T HA 0.605 5.259 4.350 0.507 0.000 0.292 89 T C -0.280 174.367 174.700 -0.088 0.000 1.055 89 T CA -0.246 61.800 62.100 -0.089 0.000 1.009 89 T CB 1.590 70.417 68.868 -0.068 0.000 1.118 89 T HN 0.111 nan 8.240 nan 0.000 0.497 90 S N 1.202 116.853 115.700 -0.081 0.000 2.576 90 S HA 0.443 5.218 4.470 0.507 0.000 0.276 90 S C 0.221 174.741 174.600 -0.133 0.000 1.339 90 S CA -0.490 57.644 58.200 -0.110 0.000 1.039 90 S CB 0.471 63.612 63.200 -0.098 0.000 0.902 90 S HN 0.806 nan 8.310 nan 0.000 0.516 91 T N 2.349 116.781 114.554 -0.202 0.000 2.795 91 T HA 0.627 5.281 4.350 0.507 0.000 0.282 91 T C 0.692 175.278 174.700 -0.191 0.000 0.980 91 T CA -0.461 61.470 62.100 -0.282 0.000 1.012 91 T CB 1.428 69.943 68.868 -0.589 0.000 0.936 91 T HN 0.714 nan 8.240 nan 0.000 0.457 92 G N 0.520 109.259 108.800 -0.102 0.000 3.212 92 G HA2 0.407 4.671 3.960 0.507 0.000 0.188 92 G HA3 0.407 4.671 3.960 0.507 0.000 0.188 92 G C -0.653 174.293 174.900 0.077 0.000 1.254 92 G CA -0.711 44.391 45.100 0.003 0.000 0.957 92 G HN 0.786 nan 8.290 nan 0.000 0.596 93 H N -0.509 118.588 119.070 0.046 0.000 3.140 93 H HA 0.322 5.181 4.556 0.505 0.000 0.316 93 H C 1.536 176.927 175.328 0.104 0.000 0.986 93 H CA 2.019 58.114 56.048 0.078 0.000 1.397 93 H CB 0.359 30.157 29.762 0.060 0.000 1.377 93 H HN 1.260 nan 8.280 nan 0.000 0.585 94 G N 4.345 113.028 108.800 -0.195 0.000 2.148 94 G HA2 -0.314 3.950 3.960 0.507 0.000 0.254 94 G HA3 -0.314 3.950 3.960 0.507 0.000 0.254 94 G C 0.709 175.741 174.900 0.220 0.000 0.981 94 G CA 0.202 45.304 45.100 0.003 0.000 0.670 94 G HN 1.016 nan 8.290 nan 0.000 0.528 95 W N -1.259 120.016 121.300 -0.042 0.000 3.160 95 W HA -0.248 4.711 4.660 0.498 0.000 0.299 95 W C 0.518 177.046 176.519 0.017 0.000 1.141 95 W CA 1.140 58.481 57.345 -0.008 0.000 0.612 95 W CB -1.083 28.372 29.460 -0.010 0.000 2.186 95 W HN 0.719 nan 8.180 nan 0.000 1.364 96 Q N 2.463 122.324 119.800 0.101 0.000 2.271 96 Q HA 0.124 4.768 4.340 0.507 0.000 0.273 96 Q C 0.149 176.127 176.000 -0.036 0.000 1.051 96 Q CA 0.933 56.768 55.803 0.053 0.000 0.901 96 Q CB 0.680 29.465 28.738 0.079 0.000 1.174 96 Q HN 0.148 nan 8.270 nan 0.000 0.385 97 K N 2.835 123.211 120.400 -0.040 0.000 2.322 97 K HA 0.428 5.053 4.320 0.507 0.000 0.283 97 K C -0.044 176.542 176.600 -0.023 0.000 1.042 97 K CA -0.015 56.233 56.287 -0.065 0.000 0.958 97 K CB 0.438 32.909 32.500 -0.048 0.000 0.984 97 K HN 0.840 nan 8.250 nan 0.000 0.473 98 G N 3.193 111.976 108.800 -0.029 0.000 2.547 98 G HA2 0.203 4.467 3.960 0.507 0.000 0.291 98 G HA3 0.203 4.467 3.960 0.507 0.000 0.291 98 G C -1.684 173.220 174.900 0.007 0.000 1.211 98 G CA -1.146 43.954 45.100 0.001 0.000 0.950 98 G HN 0.571 nan 8.290 nan 0.000 0.504 99 P HA 0.110 nan 4.420 nan 0.000 0.235 99 P C 0.231 177.545 177.300 0.023 0.000 1.177 99 P CA 0.544 63.667 63.100 0.038 0.000 0.785 99 P CB 0.596 32.335 31.700 0.065 0.000 0.885 100 R N -0.055 120.457 120.500 0.020 0.000 2.725 100 R HA 0.282 4.927 4.340 0.507 0.000 0.277 100 R C -0.124 176.167 176.300 -0.015 0.000 0.987 100 R CA -0.823 55.264 56.100 -0.022 0.000 0.901 100 R CB 0.728 31.095 30.300 0.112 0.000 1.207 100 R HN 0.006 nan 8.270 nan 0.000 0.463 101 N N 0.971 119.614 118.700 -0.096 0.000 2.483 101 N HA 0.068 5.112 4.740 0.507 0.000 0.264 101 N C -0.781 174.899 175.510 0.283 0.000 1.197 101 N CA 0.107 53.164 53.050 0.013 0.000 0.927 101 N CB 1.006 39.451 38.487 -0.069 0.000 1.065 101 N HN 0.572 nan 8.380 nan 0.000 0.461 102 A N 5.383 128.275 122.820 0.120 0.000 2.444 102 A HA 0.274 4.899 4.320 0.507 0.000 0.273 102 A C -2.000 175.705 177.584 0.202 0.000 1.136 102 A CA -1.127 50.984 52.037 0.125 0.000 0.799 102 A CB 0.027 18.925 19.000 -0.170 0.000 1.081 102 A HN 0.567 nan 8.150 nan 0.000 0.509 103 P HA 0.113 nan 4.420 nan 0.000 0.274 103 P C 0.265 177.654 177.300 0.148 0.000 1.231 103 P CA -0.065 63.108 63.100 0.122 0.000 0.790 103 P CB 0.584 32.223 31.700 -0.102 0.000 0.951 104 T N 0.497 115.084 114.554 0.055 0.000 2.930 104 T HA 0.004 4.658 4.350 0.507 0.000 0.306 104 T C 1.288 175.983 174.700 -0.007 0.000 1.045 104 T CA -0.220 61.911 62.100 0.052 0.000 1.134 104 T CB 0.090 68.957 68.868 -0.002 0.000 0.961 104 T HN 0.198 nan 8.240 nan 0.000 0.545 105 V N 6.023 125.932 119.914 -0.008 0.000 2.809 105 V HA 0.187 4.611 4.120 0.507 0.000 0.256 105 V C 1.120 177.136 176.094 -0.129 0.000 1.080 105 V CA 1.053 63.279 62.300 -0.122 0.000 1.102 105 V CB -0.451 31.325 31.823 -0.077 0.000 0.705 105 V HN 0.727 nan 8.190 nan 0.000 0.475 106 L N 1.999 123.174 121.223 -0.080 0.000 2.513 106 L HA 0.140 4.784 4.340 0.507 0.000 0.272 106 L C 1.168 178.004 176.870 -0.057 0.000 1.187 106 L CA 1.009 55.802 54.840 -0.077 0.000 0.895 106 L CB -0.520 41.515 42.059 -0.040 0.000 1.147 106 L HN 0.524 nan 8.230 nan 0.000 0.483 107 N N -0.011 118.652 118.700 -0.061 0.000 2.778 107 N HA -0.270 4.774 4.740 0.507 0.000 0.249 107 N C 1.272 176.744 175.510 -0.063 0.000 1.069 107 N CA 0.768 53.835 53.050 0.029 0.000 0.831 107 N CB -0.842 37.769 38.487 0.207 0.000 1.142 107 N HN 0.865 nan 8.380 nan 0.000 0.573 108 S N -0.633 114.974 115.700 -0.155 0.000 2.419 108 S HA -0.109 4.665 4.470 0.507 0.000 0.233 108 S C 1.759 176.221 174.600 -0.229 0.000 1.016 108 S CA 1.109 59.208 58.200 -0.170 0.000 0.974 108 S CB -0.195 62.890 63.200 -0.192 0.000 0.786 108 S HN 0.321 nan 8.310 nan 0.000 0.492 109 V N 0.647 120.332 119.914 -0.382 0.000 2.568 109 V HA -0.100 4.324 4.120 0.507 0.000 0.253 109 V C 1.609 177.439 176.094 -0.441 0.000 1.072 109 V CA 1.687 63.703 62.300 -0.473 0.000 1.084 109 V CB -0.888 30.552 31.823 -0.638 0.000 0.676 109 V HN 0.584 nan 8.190 nan 0.000 0.469 110 F N 0.031 119.939 119.950 -0.071 0.000 2.789 110 F HA 0.265 5.097 4.527 0.509 0.000 0.300 110 F C 1.112 176.880 175.800 -0.053 0.000 1.132 110 F CA -0.513 57.457 58.000 -0.050 0.000 1.404 110 F CB -0.659 38.322 39.000 -0.032 0.000 1.114 110 F HN 0.208 nan 8.300 nan 0.000 0.584 111 N N 0.086 118.809 118.700 0.037 0.000 2.530 111 N HA 0.128 5.173 4.740 0.507 0.000 0.277 111 N C 1.326 176.804 175.510 -0.053 0.000 1.168 111 N CA 0.667 53.705 53.050 -0.019 0.000 0.979 111 N CB 1.157 39.595 38.487 -0.082 0.000 1.141 111 N HN 0.109 nan 8.380 nan 0.000 0.459 112 T N -3.380 111.137 114.554 -0.062 0.000 2.959 112 T HA 0.312 4.966 4.350 0.507 0.000 0.254 112 T C 0.561 175.207 174.700 -0.090 0.000 1.003 112 T CA -0.379 61.683 62.100 -0.064 0.000 0.950 112 T CB 0.200 69.050 68.868 -0.029 0.000 1.090 112 T HN 0.445 nan 8.240 nan 0.000 0.503 113 A N 2.004 124.725 122.820 -0.165 0.000 2.415 113 A HA 0.463 5.087 4.320 0.507 0.000 0.309 113 A C 1.273 178.741 177.584 -0.194 0.000 1.356 113 A CA -0.525 51.364 52.037 -0.247 0.000 0.998 113 A CB 0.327 18.916 19.000 -0.686 0.000 1.145 113 A HN 0.469 nan 8.150 nan 0.000 0.545 114 Q N 1.724 121.415 119.800 -0.182 0.000 2.230 114 Q HA 0.021 4.666 4.340 0.507 0.000 0.202 114 Q C -0.812 174.826 176.000 -0.603 0.000 0.963 114 Q CA 1.104 56.602 55.803 -0.507 0.000 0.866 114 Q CB 0.062 28.296 28.738 -0.839 0.000 0.931 114 Q HN 0.724 nan 8.270 nan 0.000 0.452 115 F N -2.647 117.395 119.950 0.153 0.000 2.561 115 F HA 0.246 5.077 4.527 0.506 0.000 0.321 115 F C 0.093 176.040 175.800 0.245 0.000 1.065 115 F CA -1.286 56.815 58.000 0.167 0.000 0.934 115 F CB 0.393 39.479 39.000 0.144 0.000 1.215 115 F HN -0.026 nan 8.300 nan 0.000 0.471 116 W N 0.707 122.230 121.300 0.373 0.000 2.338 116 W HA -0.126 4.836 4.660 0.503 0.000 0.304 116 W C 0.313 177.012 176.519 0.299 0.000 1.212 116 W CA 1.716 59.261 57.345 0.333 0.000 1.264 116 W CB 0.197 29.857 29.460 0.333 0.000 1.142 116 W HN 0.507 nan 8.180 nan 0.000 0.512 117 D N -2.756 117.874 120.400 0.384 0.000 2.694 117 D HA 0.502 5.447 4.640 0.507 0.000 0.260 117 D C -0.283 175.801 176.300 -0.360 0.000 1.250 117 D CA -0.067 53.845 54.000 -0.147 0.000 0.763 117 D CB 1.122 41.575 40.800 -0.579 0.000 1.311 117 D HN 0.058 nan 8.370 nan 0.000 0.420 118 G N -0.172 108.065 108.800 -0.938 0.000 2.315 118 G HA2 0.354 4.618 3.960 0.507 0.000 0.294 118 G HA3 0.354 4.618 3.960 0.507 0.000 0.294 118 G C -1.470 172.698 174.900 -1.220 0.000 1.300 118 G CA -1.133 43.407 45.100 -0.933 0.000 0.843 118 G HN 0.508 nan 8.290 nan 0.000 0.527 119 R N 0.183 120.298 120.500 -0.641 0.000 2.389 119 R HA 0.470 5.115 4.340 0.507 0.000 0.295 119 R C 1.565 177.646 176.300 -0.365 0.000 1.075 119 R CA 0.359 56.220 56.100 -0.399 0.000 1.005 119 R CB 1.360 31.572 30.300 -0.147 0.000 0.987 119 R HN 0.701 nan 8.270 nan 0.000 0.452 120 A N 3.485 126.124 122.820 -0.301 0.000 2.024 120 A HA -0.253 4.372 4.320 0.507 0.000 0.220 120 A C 2.279 179.744 177.584 -0.199 0.000 1.164 120 A CA 2.302 54.182 52.037 -0.263 0.000 0.643 120 A CB -0.479 18.418 19.000 -0.172 0.000 0.806 120 A HN 0.796 nan 8.150 nan 0.000 0.451 121 K N -0.502 119.807 120.400 -0.152 0.000 2.137 121 K HA -0.023 4.602 4.320 0.507 0.000 0.202 121 K C 1.590 178.117 176.600 -0.121 0.000 1.052 121 K CA 1.393 57.612 56.287 -0.113 0.000 0.961 121 K CB -0.765 31.688 32.500 -0.079 0.000 0.741 121 K HN 0.449 nan 8.250 nan 0.000 0.452 122 D N 0.331 120.642 120.400 -0.147 0.000 2.178 122 D HA 0.037 4.981 4.640 0.507 0.000 0.202 122 D C 0.979 177.180 176.300 -0.166 0.000 0.974 122 D CA 0.249 54.161 54.000 -0.148 0.000 0.841 122 D CB -0.231 40.470 40.800 -0.166 0.000 0.953 122 D HN 0.431 nan 8.370 nan 0.000 0.478 133 A N 2.065 124.901 122.820 0.026 0.000 2.354 133 A HA 0.680 5.304 4.320 0.507 0.000 0.269 133 A C -2.284 175.370 177.584 0.117 0.000 1.109 133 A CA -1.068 51.071 52.037 0.169 0.000 0.800 133 A CB -0.249 18.735 19.000 -0.026 0.000 1.045 133 A HN 0.327 nan 8.150 nan 0.000 0.489 134 P HA 0.094 nan 4.420 nan 0.000 0.263 134 P C 1.199 178.538 177.300 0.065 0.000 1.195 134 P CA -0.023 63.139 63.100 0.104 0.000 0.762 134 P CB 0.594 32.355 31.700 0.102 0.000 0.799 135 V N 1.899 121.846 119.914 0.054 0.000 2.469 135 V HA -0.262 4.162 4.120 0.507 0.000 0.251 135 V C 1.399 177.512 176.094 0.031 0.000 1.064 135 V CA 1.716 64.033 62.300 0.028 0.000 1.066 135 V CB -1.240 30.599 31.823 0.027 0.000 0.667 135 V HN 0.350 nan 8.190 nan 0.000 0.461 136 E N 0.248 120.478 120.200 0.052 0.000 2.338 136 E HA 0.028 4.682 4.350 0.507 0.000 0.197 136 E C 1.967 178.616 176.600 0.081 0.000 1.007 136 E CA 1.339 57.776 56.400 0.062 0.000 0.849 136 E CB -0.409 29.321 29.700 0.050 0.000 0.774 136 E HN 0.633 nan 8.360 nan 0.000 0.506 137 M N -0.432 119.207 119.600 0.065 0.000 2.509 137 M HA 0.109 4.893 4.480 0.507 0.000 0.250 137 M C 0.334 176.652 176.300 0.030 0.000 1.132 137 M CA 0.079 55.426 55.300 0.077 0.000 1.080 137 M CB 0.298 32.944 32.600 0.075 0.000 1.408 137 M HN 0.002 nan 8.290 nan 0.000 0.484 138 N N 1.034 119.715 118.700 -0.031 0.000 2.782 138 N HA -0.162 4.882 4.740 0.507 0.000 0.251 138 N C -1.206 174.244 175.510 -0.101 0.000 1.101 138 N CA 0.432 53.399 53.050 -0.139 0.000 0.764 138 N CB -0.982 37.242 38.487 -0.438 0.000 1.122 138 N HN 0.268 nan 8.380 nan 0.000 0.561 139 N N -0.375 118.304 118.700 -0.035 0.000 2.321 139 N HA 0.391 5.435 4.740 0.507 0.000 0.299 139 N C -0.493 174.986 175.510 -0.052 0.000 1.048 139 N CA 0.063 53.100 53.050 -0.021 0.000 0.836 139 N CB 1.422 39.931 38.487 0.036 0.000 1.269 139 N HN 0.297 nan 8.380 nan 0.000 0.486 140 T N -0.476 114.032 114.554 -0.077 0.000 2.868 140 T HA 0.303 4.957 4.350 0.507 0.000 0.292 140 T C -1.724 172.851 174.700 -0.210 0.000 1.028 140 T CA -1.219 60.796 62.100 -0.140 0.000 1.059 140 T CB 1.252 70.050 68.868 -0.118 0.000 0.991 140 T HN 0.202 nan 8.240 nan 0.000 0.531 141 P HA -0.082 nan 4.420 nan 0.000 0.216 141 P C 1.048 178.222 177.300 -0.211 0.000 1.153 141 P CA 1.016 63.728 63.100 -0.647 0.000 0.858 141 P CB 0.001 31.141 31.700 -0.934 0.000 0.789 142 D N -1.338 118.969 120.400 -0.155 0.000 2.178 142 D HA -0.144 4.800 4.640 0.507 0.000 0.201 142 D C 2.091 178.368 176.300 -0.038 0.000 0.980 142 D CA 0.945 54.901 54.000 -0.075 0.000 0.842 142 D CB -0.468 40.291 40.800 -0.068 0.000 0.948 142 D HN 0.146 nan 8.370 nan 0.000 0.472 143 Q N 0.243 120.020 119.800 -0.037 0.000 2.119 143 Q HA -0.050 4.595 4.340 0.507 0.000 0.201 143 Q C 2.415 178.433 176.000 0.030 0.000 0.972 143 Q CA 0.426 56.228 55.803 -0.001 0.000 0.847 143 Q CB -0.230 28.507 28.738 -0.001 0.000 0.903 143 Q HN 0.212 nan 8.270 nan 0.000 0.433 144 V N 0.170 120.112 119.914 0.047 0.000 2.295 144 V HA -0.206 4.218 4.120 0.507 0.000 0.246 144 V C 2.473 178.598 176.094 0.052 0.000 1.049 144 V CA 1.350 63.707 62.300 0.094 0.000 1.024 144 V CB -0.601 31.362 31.823 0.234 0.000 0.648 144 V HN 0.090 nan 8.190 nan 0.000 0.447 145 V N -0.013 119.928 119.914 0.046 0.000 2.343 145 V HA -0.303 4.121 4.120 0.507 0.000 0.247 145 V C 2.429 178.499 176.094 -0.041 0.000 1.051 145 V CA 2.363 64.646 62.300 -0.027 0.000 1.036 145 V CB -0.692 31.115 31.823 -0.027 0.000 0.654 145 V HN 0.573 nan 8.190 nan 0.000 0.451 146 K N -0.169 120.224 120.400 -0.012 0.000 2.063 146 K HA -0.216 4.409 4.320 0.507 0.000 0.208 146 K C 2.151 178.762 176.600 0.018 0.000 1.048 146 K CA 2.109 58.396 56.287 0.000 0.000 0.928 146 K CB -0.299 32.207 32.500 0.010 0.000 0.713 146 K HN 0.513 nan 8.250 nan 0.000 0.442 147 T N 1.721 116.294 114.554 0.032 0.000 2.737 147 T HA -0.094 4.560 4.350 0.507 0.000 0.265 147 T C 1.794 176.522 174.700 0.046 0.000 1.038 147 T CA 1.328 63.460 62.100 0.054 0.000 1.144 147 T CB -0.126 68.780 68.868 0.064 0.000 0.866 147 T HN 0.158 nan 8.240 nan 0.000 0.434 148 L N 1.157 122.374 121.223 -0.010 0.000 2.046 148 L HA -0.090 4.555 4.340 0.507 0.000 0.208 148 L C 2.535 179.425 176.870 0.033 0.000 1.077 148 L CA 0.941 55.766 54.840 -0.025 0.000 0.747 148 L CB -0.587 41.354 42.059 -0.196 0.000 0.896 148 L HN 0.199 nan 8.230 nan 0.000 0.432 149 N N -0.212 118.477 118.700 -0.019 0.000 2.381 149 N HA -0.127 4.917 4.740 0.507 0.000 0.182 149 N C 1.979 177.514 175.510 0.041 0.000 1.025 149 N CA 1.483 54.531 53.050 -0.003 0.000 0.888 149 N CB -0.084 38.385 38.487 -0.030 0.000 0.965 149 N HN 0.371 nan 8.380 nan 0.000 0.438 150 S N -0.373 115.362 115.700 0.058 0.000 2.561 150 S HA 0.110 4.884 4.470 0.507 0.000 0.225 150 S C 0.754 175.404 174.600 0.083 0.000 0.977 150 S CA 0.005 58.244 58.200 0.065 0.000 0.926 150 S CB -0.093 63.148 63.200 0.068 0.000 0.769 150 S HN 0.137 nan 8.310 nan 0.000 0.533 151 I N 2.103 122.745 120.570 0.121 0.000 2.405 151 I HA 0.335 4.809 4.170 0.507 0.000 0.280 151 I C -2.097 174.090 176.117 0.118 0.000 1.027 151 I CA -2.528 58.847 61.300 0.126 0.000 1.161 151 I CB 2.119 40.244 38.000 0.209 0.000 1.300 151 I HN -0.083 nan 8.210 nan 0.000 0.463 152 P HA -0.162 nan 4.420 nan 0.000 0.216 152 P C 0.829 178.170 177.300 0.067 0.000 1.150 152 P CA 1.317 64.456 63.100 0.065 0.000 0.843 152 P CB 0.262 31.985 31.700 0.038 0.000 0.787 153 D N -2.158 118.251 120.400 0.014 0.000 2.144 153 D HA -0.167 4.777 4.640 0.507 0.000 0.199 153 D C 1.817 178.138 176.300 0.034 0.000 0.984 153 D CA 1.181 55.164 54.000 -0.029 0.000 0.834 153 D CB -0.789 39.929 40.800 -0.138 0.000 0.955 153 D HN 0.194 nan 8.370 nan 0.000 0.465 154 Y N 0.658 121.029 120.300 0.118 0.000 2.200 154 Y HA -0.126 4.723 4.550 0.498 0.000 0.290 154 Y C 2.514 178.607 175.900 0.321 0.000 1.137 154 Y CA 0.245 58.476 58.100 0.219 0.000 1.163 154 Y CB -0.762 37.840 38.460 0.238 0.000 0.988 154 Y HN -0.163 nan 8.280 nan 0.000 0.518 155 V N -0.190 119.937 119.914 0.354 0.000 2.287 155 V HA -0.366 4.058 4.120 0.507 0.000 0.248 155 V C 2.542 178.786 176.094 0.251 0.000 1.053 155 V CA 1.862 64.312 62.300 0.251 0.000 1.027 155 V CB -1.472 30.429 31.823 0.130 0.000 0.646 155 V HN 0.443 nan 8.190 nan 0.000 0.447 156 A N -0.406 122.522 122.820 0.180 0.000 1.902 156 A HA -0.171 4.453 4.320 0.507 0.000 0.217 156 A C 2.222 179.890 177.584 0.141 0.000 1.181 156 A CA 1.890 54.005 52.037 0.130 0.000 0.623 156 A CB -0.555 18.490 19.000 0.075 0.000 0.818 156 A HN 0.510 nan 8.150 nan 0.000 0.443 157 L N -2.271 119.048 121.223 0.160 0.000 2.083 157 L HA -0.147 4.497 4.340 0.507 0.000 0.209 157 L C 2.435 179.370 176.870 0.109 0.000 1.083 157 L CA 1.170 56.069 54.840 0.098 0.000 0.752 157 L CB -0.474 41.630 42.059 0.075 0.000 0.899 157 L HN 0.388 nan 8.230 nan 0.000 0.433 158 F N 0.377 120.438 119.950 0.184 0.000 2.171 158 F HA -0.203 4.627 4.527 0.505 0.000 0.300 158 F C 2.473 178.419 175.800 0.243 0.000 1.090 158 F CA 1.412 59.571 58.000 0.264 0.000 1.293 158 F CB -0.211 38.903 39.000 0.190 0.000 1.013 158 F HN -0.082 nan 8.300 nan 0.000 0.486 159 K N 0.018 120.606 120.400 0.314 0.000 2.148 159 K HA -0.144 4.481 4.320 0.507 0.000 0.204 159 K C 1.873 178.551 176.600 0.129 0.000 1.050 159 K CA 1.166 57.574 56.287 0.202 0.000 0.942 159 K CB -0.097 32.488 32.500 0.141 0.000 0.724 159 K HN 0.242 nan 8.250 nan 0.000 0.446 160 K N 0.136 120.586 120.400 0.084 0.000 2.116 160 K HA 0.020 4.645 4.320 0.507 0.000 0.203 160 K C 2.078 178.643 176.600 -0.059 0.000 1.052 160 K CA 0.939 57.233 56.287 0.012 0.000 0.952 160 K CB 0.093 32.589 32.500 -0.007 0.000 0.729 160 K HN 0.058 nan 8.250 nan 0.000 0.446 161 A N 0.469 123.220 122.820 -0.115 0.000 2.016 161 A HA 0.031 4.656 4.320 0.507 0.000 0.217 161 A C 0.538 177.719 177.584 -0.672 0.000 1.162 161 A CA 0.785 52.579 52.037 -0.405 0.000 0.662 161 A CB 0.023 18.699 19.000 -0.540 0.000 0.812 161 A HN 0.197 nan 8.150 nan 0.000 0.450 162 F N 0.722 120.687 119.950 0.026 0.000 2.564 162 F HA 0.299 5.128 4.527 0.504 0.000 0.329 162 F C -2.482 173.350 175.800 0.053 0.000 1.458 162 F CA -2.762 55.269 58.000 0.051 0.000 1.117 162 F CB 0.971 40.032 39.000 0.101 0.000 1.383 162 F HN 0.014 nan 8.300 nan 0.000 0.571 163 P HA 0.184 nan 4.420 nan 0.000 0.272 163 P C 0.842 178.197 177.300 0.092 0.000 1.230 163 P CA 0.421 63.575 63.100 0.089 0.000 0.788 163 P CB 1.259 32.981 31.700 0.036 0.000 0.949 164 G N 0.356 109.201 108.800 0.074 0.000 2.198 164 G HA2 -0.235 4.030 3.960 0.507 0.000 0.260 164 G HA3 -0.235 4.030 3.960 0.507 0.000 0.260 164 G C -0.262 174.679 174.900 0.069 0.000 1.025 164 G CA 0.049 45.185 45.100 0.061 0.000 0.769 164 G HN 0.652 nan 8.290 nan 0.000 0.507 165 E N -0.763 119.489 120.200 0.087 0.000 2.199 165 E HA 0.399 5.054 4.350 0.507 0.000 0.265 165 E C 1.018 177.655 176.600 0.061 0.000 0.882 165 E CA -0.824 55.622 56.400 0.076 0.000 0.759 165 E CB 1.739 31.500 29.700 0.101 0.000 1.148 165 E HN 0.154 nan 8.360 nan 0.000 0.412 166 K N 1.348 121.771 120.400 0.039 0.000 2.015 166 K HA -0.190 4.435 4.320 0.507 0.000 0.216 166 K C 0.368 176.983 176.600 0.026 0.000 1.052 166 K CA 1.571 57.875 56.287 0.029 0.000 0.937 166 K CB 0.173 32.683 32.500 0.018 0.000 0.719 166 K HN 0.353 nan 8.250 nan 0.000 0.446 167 D N -0.954 119.454 120.400 0.013 0.000 2.420 167 D HA 0.135 5.079 4.640 0.507 0.000 0.255 167 D C -2.098 174.189 176.300 -0.022 0.000 1.185 167 D CA -2.112 51.884 54.000 -0.006 0.000 0.904 167 D CB 1.596 42.381 40.800 -0.026 0.000 1.102 167 D HN 0.005 nan 8.370 nan 0.000 0.534 168 P HA 0.018 nan 4.420 nan 0.000 0.241 168 P C 0.230 177.447 177.300 -0.138 0.000 1.191 168 P CA 0.011 63.124 63.100 0.022 0.000 0.771 168 P CB 0.433 32.276 31.700 0.238 0.000 0.929 169 V N 2.061 121.811 119.914 -0.273 0.000 2.223 169 V HA 0.159 4.583 4.120 0.507 0.000 0.249 169 V C 0.848 176.696 176.094 -0.409 0.000 1.233 169 V CA 0.150 62.062 62.300 -0.646 0.000 1.131 169 V CB -0.733 30.752 31.823 -0.564 0.000 1.298 169 V HN 0.261 nan 8.190 nan 0.000 0.498 170 T N -0.737 113.600 114.554 -0.361 0.000 2.924 170 T HA 0.504 5.158 4.350 0.507 0.000 0.291 170 T C 0.515 175.144 174.700 -0.118 0.000 1.045 170 T CA -0.574 61.421 62.100 -0.176 0.000 1.015 170 T CB 1.783 70.576 68.868 -0.125 0.000 1.103 170 T HN 0.104 nan 8.240 nan 0.000 0.496 171 F N 1.072 120.940 119.950 -0.137 0.000 2.171 171 F HA 0.000 4.831 4.527 0.507 0.000 0.300 171 F C 1.972 177.738 175.800 -0.056 0.000 1.090 171 F CA 1.896 59.846 58.000 -0.083 0.000 1.293 171 F CB -0.276 38.688 39.000 -0.059 0.000 1.013 171 F HN 0.841 nan 8.300 nan 0.000 0.486 172 D N -0.488 119.925 120.400 0.022 0.000 2.117 172 D HA -0.187 4.757 4.640 0.507 0.000 0.198 172 D C 1.914 178.134 176.300 -0.134 0.000 0.982 172 D CA 1.346 55.322 54.000 -0.040 0.000 0.828 172 D CB -0.158 40.642 40.800 0.001 0.000 0.967 172 D HN 0.114 nan 8.370 nan 0.000 0.464 173 N N -0.117 118.445 118.700 -0.230 0.000 2.188 173 N HA -0.127 4.917 4.740 0.507 0.000 0.184 173 N C 1.714 177.150 175.510 -0.122 0.000 1.018 173 N CA 0.543 53.311 53.050 -0.470 0.000 0.858 173 N CB -0.384 37.516 38.487 -0.978 0.000 0.989 173 N HN 0.345 nan 8.380 nan 0.000 0.426 174 M N 0.692 120.299 119.600 0.013 0.000 2.073 174 M HA -0.205 4.579 4.480 0.507 0.000 0.258 174 M C 1.871 178.119 176.300 -0.088 0.000 1.070 174 M CA 1.855 57.199 55.300 0.072 0.000 1.103 174 M CB -0.125 32.406 32.600 -0.116 0.000 1.321 174 M HN 0.167 nan 8.290 nan 0.000 0.405 175 A N 0.359 123.032 122.820 -0.245 0.000 1.908 175 A HA -0.221 4.404 4.320 0.507 0.000 0.218 175 A C 2.045 179.607 177.584 -0.037 0.000 1.181 175 A CA 2.111 54.038 52.037 -0.183 0.000 0.627 175 A CB -0.654 18.220 19.000 -0.211 0.000 0.818 175 A HN 0.610 nan 8.150 nan 0.000 0.445 176 K N -0.440 119.973 120.400 0.021 0.000 2.057 176 K HA -0.075 4.549 4.320 0.507 0.000 0.207 176 K C 2.328 179.019 176.600 0.151 0.000 1.049 176 K CA 1.135 57.491 56.287 0.114 0.000 0.931 176 K CB -0.323 32.310 32.500 0.223 0.000 0.714 176 K HN 0.458 nan 8.250 nan 0.000 0.440 177 A N 1.427 124.378 122.820 0.219 0.000 1.877 177 A HA -0.154 4.470 4.320 0.507 0.000 0.216 177 A C 2.114 179.741 177.584 0.071 0.000 1.186 177 A CA 1.317 53.424 52.037 0.118 0.000 0.620 177 A CB -0.612 18.425 19.000 0.062 0.000 0.822 177 A HN 0.182 nan 8.150 nan 0.000 0.443 178 I N -0.452 120.160 120.570 0.070 0.000 2.208 178 I HA -0.292 4.182 4.170 0.507 0.000 0.245 178 I C 2.491 178.674 176.117 0.109 0.000 1.097 178 I CA 1.790 63.166 61.300 0.126 0.000 1.363 178 I CB -0.439 37.622 38.000 0.102 0.000 1.051 178 I HN 0.437 nan 8.210 nan 0.000 0.413 179 E N 0.278 120.500 120.200 0.037 0.000 2.106 179 E HA -0.184 4.470 4.350 0.507 0.000 0.192 179 E C 2.279 178.852 176.600 -0.045 0.000 0.984 179 E CA 1.694 58.080 56.400 -0.022 0.000 0.806 179 E CB -0.071 29.610 29.700 -0.032 0.000 0.750 179 E HN 0.527 nan 8.360 nan 0.000 0.458 180 V N -0.487 119.422 119.914 -0.008 0.000 2.515 180 V HA -0.210 4.215 4.120 0.507 0.000 0.250 180 V C 2.093 178.178 176.094 -0.015 0.000 1.058 180 V CA 1.466 63.748 62.300 -0.029 0.000 1.064 180 V CB -0.761 31.045 31.823 -0.029 0.000 0.675 180 V HN 0.166 nan 8.190 nan 0.000 0.461 181 F N 2.296 122.180 119.950 -0.110 0.000 2.113 181 F HA -0.021 4.805 4.527 0.499 0.000 0.297 181 F C 2.323 178.008 175.800 -0.192 0.000 1.103 181 F CA 2.142 60.059 58.000 -0.138 0.000 1.248 181 F CB -0.476 38.446 39.000 -0.131 0.000 0.999 181 F HN 0.210 nan 8.300 nan 0.000 0.475 182 E N 0.297 120.249 120.200 -0.413 0.000 2.160 182 E HA -0.205 4.449 4.350 0.507 0.000 0.195 182 E C 2.297 178.630 176.600 -0.445 0.000 0.991 182 E CA 0.955 57.042 56.400 -0.521 0.000 0.810 182 E CB -0.426 29.108 29.700 -0.276 0.000 0.742 182 E HN 0.509 nan 8.360 nan 0.000 0.466 183 A N 1.180 123.803 122.820 -0.329 0.000 2.070 183 A HA -0.167 4.457 4.320 0.507 0.000 0.220 183 A C 2.356 179.765 177.584 -0.291 0.000 1.159 183 A CA 1.830 53.682 52.037 -0.307 0.000 0.656 183 A CB -0.789 18.081 19.000 -0.216 0.000 0.800 183 A HN 0.387 nan 8.150 nan 0.000 0.453 184 T N -2.488 111.876 114.554 -0.316 0.000 3.088 184 T HA 0.219 4.873 4.350 0.507 0.000 0.259 184 T C 0.726 175.250 174.700 -0.293 0.000 1.122 184 T CA 0.216 62.161 62.100 -0.258 0.000 1.095 184 T CB -0.415 68.330 68.868 -0.205 0.000 0.930 184 T HN 0.250 nan 8.240 nan 0.000 0.508 185 L N 3.259 124.237 121.223 -0.408 0.000 2.536 185 L HA 0.490 5.134 4.340 0.507 0.000 0.242 185 L C 0.076 176.822 176.870 -0.208 0.000 1.280 185 L CA -0.646 53.988 54.840 -0.343 0.000 1.221 185 L CB -0.573 41.199 42.059 -0.479 0.000 1.449 185 L HN 0.465 nan 8.230 nan 0.000 0.405 186 I N -1.768 118.729 120.570 -0.123 0.000 2.797 186 I HA 0.646 5.120 4.170 0.507 0.000 0.307 186 I C 0.178 176.300 176.117 0.008 0.000 1.033 186 I CA -0.533 60.761 61.300 -0.010 0.000 1.071 186 I CB 2.464 40.517 38.000 0.088 0.000 1.255 186 I HN 0.124 nan 8.210 nan 0.000 0.445 187 T N 1.182 115.761 114.554 0.042 0.000 3.327 187 T HA 0.511 5.165 4.350 0.507 0.000 0.373 187 T C -2.488 172.223 174.700 0.017 0.000 1.589 187 T CA -1.611 60.499 62.100 0.017 0.000 1.497 187 T CB 0.342 69.213 68.868 0.006 0.000 1.032 187 T HN 0.520 nan 8.240 nan 0.000 0.640 188 P HA 0.351 nan 4.420 nan 0.000 0.275 188 P C -0.297 176.999 177.300 -0.006 0.000 1.266 188 P CA 0.180 63.281 63.100 0.001 0.000 0.793 188 P CB 0.389 32.090 31.700 0.002 0.000 1.074 189 D N -3.033 117.359 120.400 -0.014 0.000 3.041 189 D HA -0.129 4.815 4.640 0.507 0.000 0.220 189 D C 0.105 176.402 176.300 -0.006 0.000 1.157 189 D CA 1.144 55.137 54.000 -0.012 0.000 0.876 189 D CB -2.295 38.500 40.800 -0.008 0.000 1.107 189 D HN 0.548 nan 8.370 nan 0.000 0.422 190 S N -1.046 114.651 115.700 -0.005 0.000 2.569 190 S HA 0.253 5.027 4.470 0.507 0.000 0.274 190 S C -1.308 173.302 174.600 0.018 0.000 1.353 190 S CA -0.745 57.455 58.200 0.001 0.000 1.023 190 S CB 1.445 64.645 63.200 -0.001 0.000 0.876 190 S HN -0.169 nan 8.310 nan 0.000 0.540 191 P HA -0.106 nan 4.420 nan 0.000 0.216 191 P C 1.205 178.573 177.300 0.113 0.000 1.153 191 P CA 0.952 64.082 63.100 0.051 0.000 0.858 191 P CB -0.104 31.614 31.700 0.031 0.000 0.789 192 F N 0.908 120.817 119.950 -0.070 0.000 2.171 192 F HA -0.163 4.668 4.527 0.506 0.000 0.300 192 F C 1.530 177.352 175.800 0.037 0.000 1.090 192 F CA 1.575 59.547 58.000 -0.046 0.000 1.293 192 F CB -0.839 38.051 39.000 -0.184 0.000 1.013 192 F HN -0.156 nan 8.300 nan 0.000 0.486 193 D N -0.087 120.262 120.400 -0.085 0.000 2.144 193 D HA -0.181 4.764 4.640 0.507 0.000 0.199 193 D C 2.243 178.472 176.300 -0.118 0.000 0.984 193 D CA 1.309 55.212 54.000 -0.163 0.000 0.834 193 D CB -0.425 40.327 40.800 -0.081 0.000 0.955 193 D HN 0.447 nan 8.370 nan 0.000 0.465 194 Q N -0.849 118.927 119.800 -0.040 0.000 2.124 194 Q HA -0.190 4.454 4.340 0.507 0.000 0.202 194 Q C 1.955 177.951 176.000 -0.007 0.000 0.977 194 Q CA 1.013 56.806 55.803 -0.017 0.000 0.850 194 Q CB -0.226 28.521 28.738 0.016 0.000 0.901 194 Q HN 0.444 nan 8.270 nan 0.000 0.429 195 Y N 1.227 121.453 120.300 -0.123 0.000 2.145 195 Y HA -0.212 4.643 4.550 0.507 0.000 0.286 195 Y C 1.817 177.603 175.900 -0.190 0.000 1.145 195 Y CA 1.357 59.386 58.100 -0.119 0.000 1.148 195 Y CB -0.143 38.282 38.460 -0.058 0.000 0.981 195 Y HN -0.001 nan 8.280 nan 0.000 0.507 196 L N 0.221 121.304 121.223 -0.233 0.000 2.127 196 L HA -0.246 4.399 4.340 0.507 0.000 0.211 196 L C 2.109 178.851 176.870 -0.212 0.000 1.089 196 L CA 1.690 56.359 54.840 -0.286 0.000 0.757 196 L CB -0.474 41.383 42.059 -0.336 0.000 0.899 196 L HN 0.197 nan 8.230 nan 0.000 0.434 197 K N -0.695 119.604 120.400 -0.168 0.000 2.486 197 K HA 0.066 4.691 4.320 0.507 0.000 0.194 197 K C 1.266 177.791 176.600 -0.124 0.000 1.033 197 K CA 0.638 56.852 56.287 -0.122 0.000 1.004 197 K CB 0.352 32.799 32.500 -0.089 0.000 0.798 197 K HN 0.457 nan 8.250 nan 0.000 0.495 198 G N 1.144 109.841 108.800 -0.172 0.000 2.977 198 G HA2 -0.178 4.087 3.960 0.507 0.000 0.211 198 G HA3 -0.178 4.087 3.960 0.507 0.000 0.211 198 G C -0.278 174.523 174.900 -0.164 0.000 0.994 198 G CA -0.652 44.347 45.100 -0.168 0.000 0.795 198 G HN 0.111 nan 8.290 nan 0.000 0.518 199 K N 1.974 122.303 120.400 -0.119 0.000 2.219 199 K HA 0.380 5.004 4.320 0.507 0.000 0.280 199 K C 1.505 178.107 176.600 0.004 0.000 1.104 199 K CA -0.420 55.840 56.287 -0.045 0.000 0.925 199 K CB 0.144 32.645 32.500 0.001 0.000 1.261 199 K HN 0.200 nan 8.250 nan 0.000 0.445 200 K N 1.964 122.351 120.400 -0.022 0.000 2.113 200 K HA -0.172 4.452 4.320 0.507 0.000 0.208 200 K C 0.930 177.683 176.600 0.254 0.000 1.047 200 K CA 1.530 57.889 56.287 0.119 0.000 0.928 200 K CB 0.102 32.644 32.500 0.071 0.000 0.716 200 K HN 0.451 nan 8.250 nan 0.000 0.446 201 K N 0.225 120.706 120.400 0.135 0.000 2.487 201 K HA 0.086 4.710 4.320 0.507 0.000 0.192 201 K C 1.708 178.372 176.600 0.107 0.000 1.027 201 K CA 0.208 56.560 56.287 0.108 0.000 1.054 201 K CB 0.290 32.828 32.500 0.062 0.000 0.824 201 K HN 0.116 nan 8.250 nan 0.000 0.510 202 A N 1.216 124.124 122.820 0.147 0.000 2.024 202 A HA -0.074 4.550 4.320 0.507 0.000 0.220 202 A C 0.979 178.626 177.584 0.105 0.000 1.164 202 A CA 0.942 53.053 52.037 0.124 0.000 0.643 202 A CB -0.210 18.882 19.000 0.153 0.000 0.806 202 A HN 0.178 nan 8.150 nan 0.000 0.451 203 L N 1.266 122.558 121.223 0.116 0.000 2.295 203 L HA 0.321 4.965 4.340 0.507 0.000 0.285 203 L C -0.223 176.669 176.870 0.037 0.000 1.035 203 L CA -1.074 53.784 54.840 0.030 0.000 0.806 203 L CB 1.322 43.321 42.059 -0.100 0.000 1.214 203 L HN 0.398 nan 8.230 nan 0.000 0.426 204 D N 1.940 122.352 120.400 0.021 0.000 2.414 204 D HA 0.076 5.021 4.640 0.507 0.000 0.259 204 D C 1.268 177.577 176.300 0.015 0.000 1.269 204 D CA -0.083 53.929 54.000 0.021 0.000 1.028 204 D CB 0.662 41.471 40.800 0.014 0.000 1.093 204 D HN 0.516 nan 8.370 nan 0.000 0.545 205 G N -0.830 107.979 108.800 0.015 0.000 2.418 205 G HA2 -0.328 3.936 3.960 0.507 0.000 0.217 205 G HA3 -0.328 3.936 3.960 0.507 0.000 0.217 205 G C 1.362 176.265 174.900 0.005 0.000 1.158 205 G CA 1.021 46.128 45.100 0.013 0.000 0.771 205 G HN 0.584 nan 8.290 nan 0.000 0.545 206 K N 0.046 120.449 120.400 0.005 0.000 2.057 206 K HA -0.076 4.548 4.320 0.507 0.000 0.206 206 K C 2.655 179.258 176.600 0.005 0.000 1.050 206 K CA 1.285 57.575 56.287 0.004 0.000 0.935 206 K CB -0.172 32.332 32.500 0.006 0.000 0.715 206 K HN 0.372 nan 8.250 nan 0.000 0.439 207 Q N -0.416 119.389 119.800 0.008 0.000 2.124 207 Q HA -0.116 4.529 4.340 0.507 0.000 0.202 207 Q C 1.947 177.934 176.000 -0.022 0.000 0.977 207 Q CA 1.952 57.773 55.803 0.030 0.000 0.850 207 Q CB -0.015 28.739 28.738 0.025 0.000 0.901 207 Q HN 0.335 nan 8.270 nan 0.000 0.429 208 T N 0.807 115.329 114.554 -0.052 0.000 2.777 208 T HA -0.116 4.538 4.350 0.507 0.000 0.266 208 T C 1.933 176.577 174.700 -0.092 0.000 1.040 208 T CA 1.138 63.181 62.100 -0.096 0.000 1.141 208 T CB -0.249 68.602 68.868 -0.028 0.000 0.868 208 T HN 0.389 nan 8.240 nan 0.000 0.444 209 A N 1.393 124.184 122.820 -0.048 0.000 1.933 209 A HA 0.121 4.745 4.320 0.507 0.000 0.218 209 A C 2.604 180.152 177.584 -0.060 0.000 1.175 209 A CA 1.792 53.806 52.037 -0.038 0.000 0.628 209 A CB -1.292 17.700 19.000 -0.013 0.000 0.814 209 A HN 0.510 nan 8.150 nan 0.000 0.444 210 G N -0.190 108.573 108.800 -0.061 0.000 2.408 210 G HA2 -0.109 4.156 3.960 0.507 0.000 0.217 210 G HA3 -0.109 4.156 3.960 0.507 0.000 0.217 210 G C 1.480 176.219 174.900 -0.268 0.000 1.150 210 G CA 1.151 46.222 45.100 -0.048 0.000 0.776 210 G HN 0.523 nan 8.290 nan 0.000 0.542 211 L N 0.852 121.724 121.223 -0.585 0.000 2.017 211 L HA 0.074 4.719 4.340 0.507 0.000 0.208 211 L C 2.622 179.275 176.870 -0.362 0.000 1.073 211 L CA 2.597 56.833 54.840 -1.007 0.000 0.745 211 L CB -0.598 40.896 42.059 -0.942 0.000 0.894 211 L HN 0.252 nan 8.230 nan 0.000 0.432 212 K N -0.586 119.704 120.400 -0.183 0.000 2.032 212 K HA -0.203 4.421 4.320 0.507 0.000 0.209 212 K C 2.124 178.704 176.600 -0.033 0.000 1.048 212 K CA 2.092 58.341 56.287 -0.063 0.000 0.927 212 K CB -0.307 32.173 32.500 -0.034 0.000 0.712 212 K HN 0.432 nan 8.250 nan 0.000 0.441 213 L N -0.022 121.180 121.223 -0.035 0.000 2.046 213 L HA -0.157 4.488 4.340 0.507 0.000 0.208 213 L C 2.362 179.249 176.870 0.028 0.000 1.077 213 L CA 1.167 56.007 54.840 0.000 0.000 0.747 213 L CB -0.429 41.638 42.059 0.013 0.000 0.896 213 L HN 0.206 nan 8.230 nan 0.000 0.432 214 F N 0.283 120.149 119.950 -0.139 0.000 2.161 214 F HA -0.250 4.582 4.527 0.507 0.000 0.300 214 F C 2.101 177.880 175.800 -0.036 0.000 1.089 214 F CA 1.554 59.500 58.000 -0.089 0.000 1.282 214 F CB 0.006 38.888 39.000 -0.196 0.000 1.010 214 F HN -0.096 nan 8.300 nan 0.000 0.485 215 L N -0.698 120.586 121.223 0.103 0.000 2.068 215 L HA -0.138 4.507 4.340 0.507 0.000 0.204 215 L C 2.076 178.927 176.870 -0.031 0.000 1.076 215 L CA 1.153 56.022 54.840 0.048 0.000 0.753 215 L CB -0.858 41.257 42.059 0.093 0.000 0.910 215 L HN -0.032 nan 8.230 nan 0.000 0.439 216 D N 0.223 120.611 120.400 -0.020 0.000 2.178 216 D HA -0.126 4.818 4.640 0.507 0.000 0.202 216 D C 2.029 178.302 176.300 -0.045 0.000 0.974 216 D CA 0.998 54.983 54.000 -0.027 0.000 0.841 216 D CB -0.007 40.785 40.800 -0.014 0.000 0.953 216 D HN 0.120 nan 8.370 nan 0.000 0.478 217 K N -0.459 119.903 120.400 -0.063 0.000 2.459 217 K HA 0.125 4.749 4.320 0.507 0.000 0.193 217 K C 1.285 177.814 176.600 -0.120 0.000 1.030 217 K CA 0.640 56.884 56.287 -0.071 0.000 1.026 217 K CB 0.686 33.153 32.500 -0.055 0.000 0.809 217 K HN 0.206 nan 8.250 nan 0.000 0.504 218 G N 0.879 109.579 108.800 -0.168 0.000 2.157 218 G HA2 -0.296 3.969 3.960 0.507 0.000 0.239 218 G HA3 -0.296 3.969 3.960 0.507 0.000 0.239 218 G C 1.195 175.891 174.900 -0.339 0.000 0.982 218 G CA 0.269 45.242 45.100 -0.212 0.000 0.650 218 G HN 0.273 nan 8.290 nan 0.000 0.527 219 C N -0.486 118.531 119.300 -0.471 0.000 2.403 219 C HA -0.001 4.763 4.460 0.507 0.000 0.277 219 C C 2.770 177.406 174.990 -0.590 0.000 1.248 219 C CA 1.325 59.942 59.018 -0.668 0.000 1.762 219 C CB -1.256 25.715 27.740 -1.281 0.000 2.014 219 C HN 0.666 nan 8.230 nan 0.000 0.486 220 V N 1.445 121.043 119.914 -0.528 0.000 2.720 220 V HA -0.126 4.298 4.120 0.507 0.000 0.256 220 V C 2.512 178.534 176.094 -0.121 0.000 1.082 220 V CA 1.918 64.153 62.300 -0.109 0.000 1.101 220 V CB -0.787 31.049 31.823 0.022 0.000 0.693 220 V HN 0.526 nan 8.190 nan 0.000 0.479 221 A N -1.241 121.450 122.820 -0.215 0.000 1.940 221 A HA -0.244 4.380 4.320 0.507 0.000 0.219 221 A C 2.162 179.611 177.584 -0.225 0.000 1.176 221 A CA 2.384 54.300 52.037 -0.202 0.000 0.631 221 A CB -0.886 17.965 19.000 -0.249 0.000 0.814 221 A HN 0.682 nan 8.150 nan 0.000 0.446 222 C N -2.340 116.727 119.300 -0.388 0.000 3.019 222 C HA 0.277 5.041 4.460 0.507 0.000 0.295 222 C C 0.804 175.570 174.990 -0.373 0.000 1.256 222 C CA -0.369 58.321 59.018 -0.548 0.000 1.706 222 C CB -0.708 26.365 27.740 -1.111 0.000 2.153 222 C HN 0.603 nan 8.230 nan 0.000 0.618 223 H N 0.514 119.585 119.070 0.001 0.000 2.429 223 H HA 0.405 5.265 4.556 0.507 0.000 0.237 223 H C 0.486 176.031 175.328 0.361 0.000 1.378 223 H CA 0.244 56.407 56.048 0.192 0.000 1.170 223 H CB 0.331 30.268 29.762 0.292 0.000 1.671 223 H HN 0.461 nan 8.280 nan 0.000 0.541 224 G N -0.984 108.001 108.800 0.309 0.000 3.016 224 G HA2 0.575 4.839 3.960 0.507 0.000 0.270 224 G HA3 0.575 4.839 3.960 0.507 0.000 0.270 224 G C 0.263 175.313 174.900 0.249 0.000 1.352 224 G CA -0.272 44.989 45.100 0.269 0.000 1.060 224 G HN 0.564 nan 8.290 nan 0.000 0.538 225 G N -1.386 107.503 108.800 0.150 0.000 2.598 225 G HA2 -0.125 4.140 3.960 0.507 0.000 0.244 225 G HA3 -0.125 4.140 3.960 0.507 0.000 0.244 225 G C 0.976 176.022 174.900 0.244 0.000 1.302 225 G CA 0.089 45.277 45.100 0.146 0.000 0.903 225 G HN 1.391 nan 8.290 nan 0.000 0.575 226 L N 0.215 121.499 121.223 0.103 0.000 2.042 226 L HA -0.023 4.621 4.340 0.507 0.000 0.210 226 L C 1.935 178.813 176.870 0.012 0.000 1.076 226 L CA 3.085 57.928 54.840 0.006 0.000 0.749 226 L CB -0.719 41.250 42.059 -0.150 0.000 0.893 226 L HN 0.633 nan 8.230 nan 0.000 0.432 227 N N -0.516 118.225 118.700 0.069 0.000 2.203 227 N HA 0.115 5.159 4.740 0.507 0.000 0.207 227 N C 0.165 175.762 175.510 0.144 0.000 1.130 227 N CA -0.146 52.956 53.050 0.087 0.000 0.861 227 N CB 0.101 38.656 38.487 0.113 0.000 1.005 227 N HN 0.169 nan 8.380 nan 0.000 0.507 228 L N -0.477 120.894 121.223 0.246 0.000 3.677 228 L HA -0.219 4.426 4.340 0.507 0.000 0.464 228 L C 0.727 177.795 176.870 0.331 0.000 1.278 228 L CA 0.943 55.991 54.840 0.346 0.000 0.806 228 L CB -1.959 40.212 42.059 0.188 0.000 1.610 228 L HN 0.355 nan 8.230 nan 0.000 0.867 229 G N -2.253 106.705 108.800 0.264 0.000 2.373 229 G HA2 0.500 4.765 3.960 0.507 0.000 0.634 229 G HA3 0.500 4.765 3.960 0.507 0.000 0.634 229 G C 0.641 175.608 174.900 0.112 0.000 1.267 229 G CA -0.094 45.130 45.100 0.207 0.000 1.008 229 G HN 1.579 nan 8.290 nan 0.000 0.497 230 G N -2.561 106.269 108.800 0.051 0.000 2.157 230 G HA2 0.084 4.348 3.960 0.507 0.000 0.248 230 G HA3 0.084 4.348 3.960 0.507 0.000 0.248 230 G C 1.220 176.072 174.900 -0.080 0.000 0.979 230 G CA 1.939 47.019 45.100 -0.035 0.000 0.650 230 G HN 2.535 nan 8.290 nan 0.000 0.529 231 T N -2.935 111.583 114.554 -0.060 0.000 2.986 231 T HA 0.575 5.229 4.350 0.507 0.000 0.264 231 T C 1.013 175.631 174.700 -0.136 0.000 0.964 231 T CA 1.093 63.148 62.100 -0.075 0.000 0.895 231 T CB 1.457 70.322 68.868 -0.005 0.000 1.163 231 T HN 1.548 nan 8.240 nan 0.000 0.517 232 G N -0.014 108.687 108.800 -0.165 0.000 2.524 232 G HA2 0.615 4.879 3.960 0.507 0.000 0.310 232 G HA3 0.615 4.879 3.960 0.507 0.000 0.310 232 G C -1.917 172.666 174.900 -0.528 0.000 1.279 232 G CA -0.816 44.098 45.100 -0.310 0.000 0.974 232 G HN 0.209 nan 8.290 nan 0.000 0.484 233 Y N 0.088 120.071 120.300 -0.529 0.000 2.360 233 Y HA 0.700 5.554 4.550 0.507 0.000 0.337 233 Y C -0.428 175.048 175.900 -0.707 0.000 1.039 233 Y CA -0.452 57.431 58.100 -0.362 0.000 1.109 233 Y CB 2.014 40.358 38.460 -0.194 0.000 1.201 233 Y HN 0.384 nan 8.280 nan 0.000 0.458 234 F N 3.076 123.223 119.950 0.328 0.000 2.588 234 F HA 0.422 5.253 4.527 0.506 0.000 0.310 234 F C -2.335 173.633 175.800 0.281 0.000 1.082 234 F CA -2.661 55.526 58.000 0.313 0.000 0.929 234 F CB 2.145 41.393 39.000 0.413 0.000 1.254 234 F HN 0.257 nan 8.300 nan 0.000 0.455 235 P HA 0.194 nan 4.420 nan 0.000 0.218 235 P C -1.189 175.826 177.300 -0.475 0.000 1.793 235 P CA 0.292 63.318 63.100 -0.123 0.000 0.941 235 P CB -0.612 30.932 31.700 -0.260 0.000 1.919 236 F N 0.016 120.223 119.950 0.429 0.000 2.588 236 F HA 0.629 5.460 4.527 0.507 0.000 0.318 236 F C 0.538 176.359 175.800 0.035 0.000 1.155 236 F CA -0.598 57.559 58.000 0.261 0.000 0.967 236 F CB 2.291 41.505 39.000 0.356 0.000 1.236 236 F HN -0.007 nan 8.300 nan 0.000 0.455 237 G N 1.161 109.863 108.800 -0.164 0.000 2.619 237 G HA2 0.620 4.884 3.960 0.507 0.000 0.296 237 G HA3 0.620 4.884 3.960 0.507 0.000 0.296 237 G C -1.929 172.739 174.900 -0.386 0.000 1.334 237 G CA -0.909 43.666 45.100 -0.874 0.000 0.934 237 G HN 0.426 nan 8.290 nan 0.000 0.476 238 V N 0.850 120.553 119.914 -0.352 0.000 2.465 238 V HA 0.587 5.012 4.120 0.507 0.000 0.279 238 V C 0.460 176.517 176.094 -0.060 0.000 1.045 238 V CA -0.308 61.814 62.300 -0.297 0.000 0.938 238 V CB 0.871 32.244 31.823 -0.749 0.000 0.986 238 V HN 0.921 nan 8.190 nan 0.000 0.467 239 V N 1.710 121.635 119.914 0.018 0.000 3.078 239 V HA 0.645 5.070 4.120 0.507 0.000 0.311 239 V C -0.438 175.784 176.094 0.214 0.000 1.138 239 V CA -1.047 61.327 62.300 0.122 0.000 1.007 239 V CB 1.924 33.785 31.823 0.065 0.000 1.045 239 V HN 0.824 nan 8.190 nan 0.000 0.432 240 E N 2.368 122.698 120.200 0.217 0.000 2.344 240 E HA 0.327 4.982 4.350 0.507 0.000 0.270 240 E C -0.106 176.445 176.600 -0.082 0.000 1.021 240 E CA -0.510 55.864 56.400 -0.044 0.000 0.887 240 E CB 0.839 30.483 29.700 -0.093 0.000 0.997 240 E HN 0.825 nan 8.360 nan 0.000 0.429 254 R N -0.436 120.054 120.500 -0.016 0.000 2.210 254 R HA 0.421 5.065 4.340 0.507 0.000 0.203 254 R C -0.227 175.781 176.300 -0.487 0.000 1.010 254 R CA 0.478 56.428 56.100 -0.249 0.000 1.008 254 R CB 0.070 30.183 30.300 -0.313 0.000 0.923 254 R HN 0.207 nan 8.270 nan 0.000 0.469 255 F N -0.267 119.690 119.950 0.011 0.000 2.556 255 F HA 0.713 5.546 4.527 0.509 0.000 0.327 255 F C 0.005 175.767 175.800 -0.063 0.000 1.059 255 F CA -0.801 57.184 58.000 -0.024 0.000 0.953 255 F CB 2.180 41.175 39.000 -0.008 0.000 1.227 255 F HN -0.062 nan 8.300 nan 0.000 0.478 256 A N 0.496 123.360 122.820 0.074 0.000 2.606 256 A HA 0.725 5.350 4.320 0.507 0.000 0.293 256 A C -1.742 175.786 177.584 -0.094 0.000 1.082 256 A CA -0.783 51.234 52.037 -0.034 0.000 0.685 256 A CB 1.011 19.985 19.000 -0.043 0.000 1.284 256 A HN 0.448 nan 8.150 nan 0.000 0.408 257 V N 1.132 120.957 119.914 -0.148 0.000 2.555 257 V HA 0.520 4.945 4.120 0.507 0.000 0.286 257 V C 0.756 176.811 176.094 -0.065 0.000 1.044 257 V CA 0.262 62.473 62.300 -0.148 0.000 1.026 257 V CB 1.167 32.822 31.823 -0.279 0.000 0.981 257 V HN 0.946 nan 8.190 nan 0.000 0.480 258 T N 3.999 118.554 114.554 0.001 0.000 2.912 258 T HA 0.291 4.946 4.350 0.507 0.000 0.288 258 T C -0.289 174.489 174.700 0.131 0.000 1.030 258 T CA -0.720 61.408 62.100 0.046 0.000 1.020 258 T CB 1.148 70.028 68.868 0.020 0.000 1.056 258 T HN 0.744 nan 8.240 nan 0.000 0.480 259 N N 1.881 120.644 118.700 0.106 0.000 2.414 259 N HA 0.147 5.192 4.740 0.507 0.000 0.256 259 N C 0.695 176.193 175.510 -0.019 0.000 1.029 259 N CA -0.061 53.002 53.050 0.021 0.000 0.948 259 N CB 1.408 39.933 38.487 0.063 0.000 1.102 259 N HN 0.785 nan 8.380 nan 0.000 0.496 260 T N 0.245 114.770 114.554 -0.047 0.000 3.129 260 T HA 0.266 4.921 4.350 0.507 0.000 0.267 260 T C 1.452 176.168 174.700 0.026 0.000 1.018 260 T CA 0.026 62.159 62.100 0.054 0.000 0.903 260 T CB 0.269 69.279 68.868 0.236 0.000 1.067 260 T HN 0.357 nan 8.240 nan 0.000 0.549 261 A N 1.853 124.639 122.820 -0.057 0.000 1.933 261 A HA 0.128 4.752 4.320 0.507 0.000 0.218 261 A C 2.647 180.229 177.584 -0.003 0.000 1.175 261 A CA 1.894 53.908 52.037 -0.039 0.000 0.628 261 A CB -1.215 17.745 19.000 -0.065 0.000 0.814 261 A HN 0.703 nan 8.150 nan 0.000 0.444 262 K N 0.145 120.546 120.400 0.000 0.000 2.147 262 K HA -0.167 4.457 4.320 0.507 0.000 0.205 262 K C 1.351 177.960 176.600 0.015 0.000 1.049 262 K CA 1.767 58.058 56.287 0.007 0.000 0.936 262 K CB -0.862 31.642 32.500 0.006 0.000 0.722 262 K HN 0.667 nan 8.250 nan 0.000 0.446 263 D N 0.200 120.617 120.400 0.029 0.000 2.349 263 D HA -0.011 4.933 4.640 0.507 0.000 0.224 263 D C -0.506 175.841 176.300 0.079 0.000 1.029 263 D CA 0.280 54.306 54.000 0.044 0.000 0.879 263 D CB 0.200 41.023 40.800 0.039 0.000 0.906 263 D HN 0.632 nan 8.370 nan 0.000 0.528 264 E N -0.144 120.089 120.200 0.055 0.000 2.360 264 E HA -0.265 4.389 4.350 0.507 0.000 0.238 264 E C -0.724 175.902 176.600 0.043 0.000 1.186 264 E CA 0.383 56.800 56.400 0.028 0.000 0.719 264 E CB -1.622 28.080 29.700 0.004 0.000 1.236 264 E HN 0.448 nan 8.360 nan 0.000 0.386 265 Y N -0.548 119.712 120.300 -0.067 0.000 2.499 265 Y HA 0.520 5.374 4.550 0.507 0.000 0.347 265 Y C -0.074 175.784 175.900 -0.070 0.000 0.987 265 Y CA -0.617 57.422 58.100 -0.101 0.000 1.044 265 Y CB 1.475 39.887 38.460 -0.080 0.000 1.245 265 Y HN -0.032 nan 8.280 nan 0.000 0.461 266 V N 0.969 120.638 119.914 -0.408 0.000 3.130 266 V HA 0.694 5.118 4.120 0.507 0.000 0.310 266 V C -1.672 174.307 176.094 -0.192 0.000 1.158 266 V CA -1.295 60.955 62.300 -0.084 0.000 1.029 266 V CB 2.230 34.020 31.823 -0.056 0.000 1.057 266 V HN 0.626 nan 8.190 nan 0.000 0.436 267 F N 0.546 120.680 119.950 0.307 0.000 2.551 267 F HA 0.699 5.530 4.527 0.506 0.000 0.316 267 F C 0.309 176.400 175.800 0.484 0.000 1.089 267 F CA -0.768 57.490 58.000 0.429 0.000 0.915 267 F CB 2.090 41.334 39.000 0.407 0.000 1.186 267 F HN 0.751 nan 8.300 nan 0.000 0.456 268 R N 2.079 122.916 120.500 0.562 0.000 2.570 268 R HA 0.520 5.164 4.340 0.507 0.000 0.277 268 R C -0.606 175.898 176.300 0.339 0.000 1.039 268 R CA -0.270 55.903 56.100 0.122 0.000 1.065 268 R CB 0.599 30.858 30.300 -0.067 0.000 0.964 268 R HN 0.773 nan 8.270 nan 0.000 0.428 269 A N 7.126 130.114 122.820 0.280 0.000 2.376 269 A HA 0.344 4.968 4.320 0.507 0.000 0.298 269 A C -2.227 175.461 177.584 0.174 0.000 1.271 269 A CA -1.694 50.470 52.037 0.211 0.000 0.926 269 A CB 0.323 19.273 19.000 -0.083 0.000 1.141 269 A HN 0.624 nan 8.150 nan 0.000 0.539 270 P HA 0.089 nan 4.420 nan 0.000 0.272 270 P C 0.339 177.764 177.300 0.209 0.000 1.223 270 P CA -0.172 62.999 63.100 0.118 0.000 0.784 270 P CB 0.727 32.478 31.700 0.087 0.000 0.923 271 S N 1.583 117.337 115.700 0.089 0.000 2.563 271 S HA 0.012 4.786 4.470 0.507 0.000 0.294 271 S C 0.986 175.628 174.600 0.071 0.000 1.279 271 S CA -0.077 58.184 58.200 0.102 0.000 1.069 271 S CB -0.691 62.538 63.200 0.049 0.000 0.828 271 S HN 0.292 nan 8.310 nan 0.000 0.497 272 L N 4.577 125.830 121.223 0.049 0.000 2.592 272 L HA 0.215 4.860 4.340 0.507 0.000 0.227 272 L C 1.257 178.054 176.870 -0.122 0.000 1.127 272 L CA -0.092 54.704 54.840 -0.073 0.000 0.884 272 L CB -0.193 41.766 42.059 -0.166 0.000 1.065 272 L HN 0.553 nan 8.230 nan 0.000 0.457 273 R N 1.765 122.225 120.500 -0.068 0.000 2.570 273 R HA -0.003 4.641 4.340 0.507 0.000 0.277 273 R C 0.394 176.656 176.300 -0.063 0.000 1.039 273 R CA 0.017 56.071 56.100 -0.076 0.000 1.065 273 R CB 0.096 30.384 30.300 -0.020 0.000 0.964 273 R HN 0.271 nan 8.270 nan 0.000 0.428 274 N N 0.142 118.795 118.700 -0.079 0.000 2.753 274 N HA -0.208 4.837 4.740 0.507 0.000 0.251 274 N C 0.957 176.451 175.510 -0.027 0.000 1.097 274 N CA 0.912 53.932 53.050 -0.050 0.000 0.786 274 N CB -0.983 37.488 38.487 -0.026 0.000 1.137 274 N HN 0.459 nan 8.380 nan 0.000 0.566 275 V N 0.711 120.593 119.914 -0.053 0.000 2.469 275 V HA -0.213 4.212 4.120 0.507 0.000 0.251 275 V C 2.358 178.524 176.094 0.120 0.000 1.064 275 V CA 2.627 64.937 62.300 0.016 0.000 1.066 275 V CB -0.456 31.299 31.823 -0.114 0.000 0.667 275 V HN 0.536 nan 8.190 nan 0.000 0.461 276 A N 0.283 123.123 122.820 0.034 0.000 2.070 276 A HA -0.056 4.568 4.320 0.507 0.000 0.220 276 A C 1.859 179.589 177.584 0.243 0.000 1.159 276 A CA 1.785 53.891 52.037 0.115 0.000 0.656 276 A CB -0.587 18.420 19.000 0.012 0.000 0.800 276 A HN 0.925 nan 8.150 nan 0.000 0.453 277 I N -4.082 116.584 120.570 0.160 0.000 4.009 277 I HA 0.232 4.707 4.170 0.507 0.000 0.331 277 I C 0.823 176.863 176.117 -0.129 0.000 1.462 277 I CA 0.689 62.073 61.300 0.140 0.000 1.117 277 I CB 0.306 38.353 38.000 0.079 0.000 1.091 277 I HN 0.104 nan 8.210 nan 0.000 0.410 278 T N -2.335 112.154 114.554 -0.109 0.000 3.266 278 T HA 0.270 4.924 4.350 0.507 0.000 0.278 278 T C 0.432 174.814 174.700 -0.530 0.000 1.010 278 T CA -0.519 61.403 62.100 -0.296 0.000 0.909 278 T CB -0.971 67.840 68.868 -0.096 0.000 1.122 278 T HN 0.397 nan 8.240 nan 0.000 0.536 279 Y N 1.153 121.151 120.300 -0.505 0.000 2.709 279 Y HA 0.445 5.301 4.550 0.510 0.000 0.348 279 Y C -2.189 173.183 175.900 -0.880 0.000 1.267 279 Y CA -2.392 55.041 58.100 -1.112 0.000 1.486 279 Y CB -0.658 37.438 38.460 -0.607 0.000 1.356 279 Y HN 0.019 nan 8.280 nan 0.000 0.639 280 P HA 0.174 nan 4.420 nan 0.000 0.277 280 P C -1.477 175.136 177.300 -1.145 0.000 1.276 280 P CA -0.064 62.211 63.100 -1.376 0.000 0.788 280 P CB 0.669 31.254 31.700 -1.859 0.000 1.114 281 Y N -2.217 117.793 120.300 -0.483 0.000 2.549 281 Y HA 0.552 5.408 4.550 0.510 0.000 0.339 281 Y C 0.321 175.912 175.900 -0.515 0.000 1.053 281 Y CA -0.248 57.527 58.100 -0.542 0.000 1.105 281 Y CB 0.529 38.503 38.460 -0.811 0.000 1.258 281 Y HN 0.283 nan 8.280 nan 0.000 0.478 282 F N -0.907 119.118 119.950 0.124 0.000 2.183 282 F HA -0.255 4.578 4.527 0.509 0.000 0.318 282 F C 1.650 177.105 175.800 -0.575 0.000 1.154 282 F CA 0.044 58.006 58.000 -0.064 0.000 0.912 282 F CB -0.599 38.320 39.000 -0.134 0.000 4.135 282 F HN 0.851 nan 8.300 nan 0.000 0.137 283 H N -0.415 118.218 119.070 -0.729 0.000 2.456 283 H HA -0.040 4.821 4.556 0.507 0.000 0.296 283 H C 1.505 176.360 175.328 -0.788 0.000 1.079 283 H CA 1.846 56.944 56.048 -1.583 0.000 1.322 283 H CB -0.388 28.912 29.762 -0.770 0.000 1.388 283 H HN 0.538 nan 8.280 nan 0.000 0.538 284 S N -0.915 114.171 115.700 -1.023 0.000 2.540 284 S HA 0.291 5.065 4.470 0.507 0.000 0.218 284 S C 1.618 175.980 174.600 -0.396 0.000 0.977 284 S CA 0.158 57.982 58.200 -0.627 0.000 0.918 284 S CB 0.016 62.808 63.200 -0.681 0.000 0.806 284 S HN 0.764 nan 8.310 nan 0.000 0.496 285 G N 1.637 110.198 108.800 -0.398 0.000 2.249 285 G HA2 -0.304 3.960 3.960 0.507 0.000 0.273 285 G HA3 -0.304 3.960 3.960 0.507 0.000 0.273 285 G C 0.694 175.364 174.900 -0.382 0.000 1.036 285 G CA 0.484 45.343 45.100 -0.403 0.000 0.824 285 G HN 1.357 nan 8.290 nan 0.000 0.504 286 V N -3.672 116.031 119.914 -0.352 0.000 3.129 286 V HA 0.432 4.856 4.120 0.507 0.000 0.259 286 V C 1.094 176.961 176.094 -0.379 0.000 1.116 286 V CA 0.897 62.942 62.300 -0.424 0.000 1.127 286 V CB 0.384 31.690 31.823 -0.861 0.000 0.742 286 V HN 0.471 nan 8.190 nan 0.000 0.474 287 V N 0.093 119.868 119.914 -0.233 0.000 2.409 287 V HA 0.375 4.800 4.120 0.507 0.000 0.291 287 V C 0.100 176.204 176.094 0.018 0.000 1.020 287 V CA -0.476 61.834 62.300 0.017 0.000 0.848 287 V CB 1.345 33.276 31.823 0.180 0.000 0.990 287 V HN 0.491 nan 8.190 nan 0.000 0.430 288 W N 1.873 123.205 121.300 0.054 0.000 2.704 288 W HA 0.174 5.136 4.660 0.503 0.000 0.266 288 W C 1.637 178.241 176.519 0.141 0.000 1.266 288 W CA 0.280 57.641 57.345 0.027 0.000 1.377 288 W CB 0.281 29.736 29.460 -0.008 0.000 1.082 288 W HN 0.528 nan 8.180 nan 0.000 0.608 289 S N 1.533 117.453 115.700 0.367 0.000 2.499 289 S HA 0.106 4.881 4.470 0.507 0.000 0.275 289 S C 0.981 175.722 174.600 0.236 0.000 1.257 289 S CA -0.611 57.748 58.200 0.265 0.000 1.050 289 S CB 0.770 64.076 63.200 0.175 0.000 0.937 289 S HN 0.147 nan 8.310 nan 0.000 0.490 290 L N 6.133 127.458 121.223 0.170 0.000 2.046 290 L HA 0.028 4.672 4.340 0.507 0.000 0.208 290 L C 2.351 179.148 176.870 -0.121 0.000 1.077 290 L CA 1.994 56.728 54.840 -0.177 0.000 0.747 290 L CB -0.793 41.172 42.059 -0.156 0.000 0.896 290 L HN 0.868 nan 8.230 nan 0.000 0.432 291 K N -0.553 119.838 120.400 -0.015 0.000 2.097 291 K HA -0.263 4.361 4.320 0.507 0.000 0.206 291 K C 2.143 178.768 176.600 0.042 0.000 1.049 291 K CA 1.825 58.117 56.287 0.008 0.000 0.933 291 K CB -0.165 32.351 32.500 0.027 0.000 0.717 291 K HN 0.538 nan 8.250 nan 0.000 0.442 292 E N -0.253 119.995 120.200 0.080 0.000 2.106 292 E HA -0.174 4.480 4.350 0.507 0.000 0.192 292 E C 1.750 178.450 176.600 0.166 0.000 0.984 292 E CA 0.933 57.413 56.400 0.133 0.000 0.806 292 E CB -0.087 29.721 29.700 0.180 0.000 0.750 292 E HN 0.432 nan 8.360 nan 0.000 0.458 293 A N 0.475 123.357 122.820 0.104 0.000 1.902 293 A HA -0.139 4.486 4.320 0.507 0.000 0.217 293 A C 2.397 180.086 177.584 0.175 0.000 1.181 293 A CA 1.407 53.519 52.037 0.126 0.000 0.623 293 A CB -0.708 18.042 19.000 -0.417 0.000 0.818 293 A HN 0.221 nan 8.150 nan 0.000 0.443 294 V N -0.058 119.875 119.914 0.033 0.000 2.287 294 V HA -0.286 4.138 4.120 0.507 0.000 0.248 294 V C 3.071 179.228 176.094 0.106 0.000 1.053 294 V CA 2.042 64.380 62.300 0.064 0.000 1.027 294 V CB -1.263 30.574 31.823 0.025 0.000 0.646 294 V HN 0.628 nan 8.190 nan 0.000 0.447 295 A N -0.333 122.546 122.820 0.098 0.000 1.908 295 A HA -0.176 4.449 4.320 0.507 0.000 0.218 295 A C 2.394 180.036 177.584 0.096 0.000 1.181 295 A CA 2.106 54.196 52.037 0.089 0.000 0.627 295 A CB -0.722 18.328 19.000 0.082 0.000 0.818 295 A HN 0.345 nan 8.150 nan 0.000 0.445 296 V N -0.089 119.911 119.914 0.144 0.000 2.332 296 V HA -0.287 4.137 4.120 0.507 0.000 0.248 296 V C 2.554 178.688 176.094 0.067 0.000 1.055 296 V CA 1.986 64.348 62.300 0.104 0.000 1.038 296 V CB -0.608 31.299 31.823 0.139 0.000 0.651 296 V HN 0.536 nan 8.190 nan 0.000 0.450 297 M N 0.158 119.860 119.600 0.171 0.000 2.557 297 M HA 0.047 4.831 4.480 0.507 0.000 0.259 297 M C 1.577 177.989 176.300 0.187 0.000 1.086 297 M CA 0.920 56.360 55.300 0.232 0.000 1.096 297 M CB -0.913 31.864 32.600 0.295 0.000 1.424 297 M HN 0.438 nan 8.290 nan 0.000 0.488 298 G N 1.003 109.861 108.800 0.096 0.000 3.197 298 G HA2 0.146 4.410 3.960 0.507 0.000 0.257 298 G HA3 0.146 4.410 3.960 0.507 0.000 0.257 298 G C -0.072 174.816 174.900 -0.020 0.000 0.835 298 G CA 0.033 45.165 45.100 0.054 0.000 2.001 298 G HN 0.310 nan 8.290 nan 0.000 0.625 299 S N 0.214 115.852 115.700 -0.104 0.000 2.475 299 S HA 0.555 5.330 4.470 0.507 0.000 0.298 299 S C 1.521 175.955 174.600 -0.277 0.000 1.119 299 S CA 0.032 58.052 58.200 -0.300 0.000 1.085 299 S CB 1.419 64.204 63.200 -0.691 0.000 1.028 299 S HN 0.599 nan 8.310 nan 0.000 0.489 300 A N 4.056 126.759 122.820 -0.194 0.000 2.076 300 A HA -0.104 4.521 4.320 0.507 0.000 0.220 300 A C 2.051 179.534 177.584 -0.168 0.000 1.160 300 A CA 1.248 53.205 52.037 -0.132 0.000 0.653 300 A CB -0.517 18.433 19.000 -0.083 0.000 0.801 300 A HN 0.852 nan 8.150 nan 0.000 0.455 301 Q N -1.178 118.425 119.800 -0.327 0.000 2.234 301 Q HA -0.149 4.495 4.340 0.507 0.000 0.206 301 Q C 0.798 176.634 176.000 -0.272 0.000 0.980 301 Q CA 1.212 56.819 55.803 -0.326 0.000 0.869 301 Q CB -0.323 28.101 28.738 -0.522 0.000 0.912 301 Q HN 0.787 nan 8.270 nan 0.000 0.436 302 F N -1.196 118.624 119.950 -0.217 0.000 2.678 302 F HA 0.359 5.190 4.527 0.507 0.000 0.305 302 F C 1.439 177.162 175.800 -0.128 0.000 1.090 302 F CA -0.112 57.747 58.000 -0.236 0.000 1.272 302 F CB -0.056 38.774 39.000 -0.283 0.000 1.060 302 F HN 0.080 nan 8.300 nan 0.000 0.576 303 G N 1.423 110.247 108.800 0.040 0.000 2.160 303 G HA2 -0.309 3.955 3.960 0.507 0.000 0.251 303 G HA3 -0.309 3.955 3.960 0.507 0.000 0.251 303 G C 0.129 175.041 174.900 0.019 0.000 1.008 303 G CA 0.089 45.202 45.100 0.022 0.000 0.724 303 G HN 0.351 nan 8.290 nan 0.000 0.514 304 I N -0.239 120.346 120.570 0.025 0.000 2.412 304 I HA 0.533 5.008 4.170 0.507 0.000 0.296 304 I C 0.256 176.374 176.117 0.002 0.000 0.987 304 I CA -0.811 60.505 61.300 0.027 0.000 1.180 304 I CB 1.961 40.009 38.000 0.079 0.000 1.340 304 I HN 0.090 nan 8.210 nan 0.000 0.455 305 K N 6.900 127.302 120.400 0.003 0.000 2.378 305 K HA 0.707 5.331 4.320 0.507 0.000 0.252 305 K C -1.825 174.780 176.600 0.009 0.000 0.931 305 K CA -0.545 55.743 56.287 0.001 0.000 0.794 305 K CB 1.679 34.178 32.500 -0.002 0.000 1.181 305 K HN 0.555 nan 8.250 nan 0.000 0.425 306 L N 3.543 124.774 121.223 0.013 0.000 2.381 306 L HA 0.367 5.011 4.340 0.507 0.000 0.274 306 L C 0.032 176.912 176.870 0.018 0.000 0.988 306 L CA -0.938 53.914 54.840 0.019 0.000 0.824 306 L CB 2.031 44.108 42.059 0.030 0.000 1.263 306 L HN 0.850 nan 8.230 nan 0.000 0.410 307 S N -0.095 115.615 115.700 0.016 0.000 2.596 307 S HA 0.014 4.788 4.470 0.507 0.000 0.260 307 S C 0.715 175.327 174.600 0.020 0.000 1.336 307 S CA -0.200 58.009 58.200 0.015 0.000 0.993 307 S CB 1.307 64.515 63.200 0.012 0.000 0.923 307 S HN 0.752 nan 8.310 nan 0.000 0.567 308 D N 0.463 120.875 120.400 0.019 0.000 2.123 308 D HA -0.137 4.807 4.640 0.507 0.000 0.196 308 D C 1.216 177.529 176.300 0.021 0.000 0.992 308 D CA 1.782 55.795 54.000 0.022 0.000 0.833 308 D CB -0.199 40.614 40.800 0.020 0.000 0.954 308 D HN 0.616 nan 8.370 nan 0.000 0.455 309 D N -0.027 120.384 120.400 0.017 0.000 2.144 309 D HA -0.123 4.822 4.640 0.507 0.000 0.199 309 D C 1.959 178.270 176.300 0.018 0.000 0.984 309 D CA 0.755 54.765 54.000 0.016 0.000 0.834 309 D CB -0.213 40.595 40.800 0.013 0.000 0.955 309 D HN 0.459 nan 8.370 nan 0.000 0.465 310 E N 0.273 120.485 120.200 0.020 0.000 2.047 310 E HA -0.091 4.564 4.350 0.507 0.000 0.191 310 E C 2.202 178.822 176.600 0.033 0.000 0.987 310 E CA 0.912 57.326 56.400 0.023 0.000 0.799 310 E CB 0.029 29.742 29.700 0.021 0.000 0.752 310 E HN 0.040 nan 8.360 nan 0.000 0.449 311 S N 0.738 116.458 115.700 0.034 0.000 2.370 311 S HA -0.226 4.548 4.470 0.507 0.000 0.226 311 S C 1.935 176.554 174.600 0.033 0.000 1.033 311 S CA 1.218 59.442 58.200 0.040 0.000 1.011 311 S CB -0.194 63.031 63.200 0.041 0.000 0.852 311 S HN 0.287 nan 8.310 nan 0.000 0.457 312 E N 1.001 121.216 120.200 0.026 0.000 2.077 312 E HA -0.160 4.495 4.350 0.507 0.000 0.193 312 E C 2.152 178.764 176.600 0.019 0.000 0.989 312 E CA 1.043 57.455 56.400 0.019 0.000 0.800 312 E CB -0.236 29.474 29.700 0.016 0.000 0.746 312 E HN 0.486 nan 8.360 nan 0.000 0.452 313 A N 0.877 123.711 122.820 0.025 0.000 1.902 313 A HA -0.161 4.464 4.320 0.507 0.000 0.217 313 A C 2.156 179.773 177.584 0.054 0.000 1.181 313 A CA 1.298 53.352 52.037 0.028 0.000 0.623 313 A CB -0.595 18.417 19.000 0.020 0.000 0.818 313 A HN 0.319 nan 8.150 nan 0.000 0.443 314 I N -0.244 120.369 120.570 0.071 0.000 2.179 314 I HA -0.285 4.190 4.170 0.507 0.000 0.242 314 I C 2.988 179.156 176.117 0.084 0.000 1.088 314 I CA 1.052 62.433 61.300 0.135 0.000 1.357 314 I CB -0.368 37.727 38.000 0.159 0.000 1.051 314 I HN 0.361 nan 8.210 nan 0.000 0.409 315 A N 0.806 123.638 122.820 0.019 0.000 1.908 315 A HA -0.215 4.409 4.320 0.507 0.000 0.218 315 A C 2.549 180.091 177.584 -0.070 0.000 1.181 315 A CA 1.998 54.006 52.037 -0.047 0.000 0.627 315 A CB -0.861 18.115 19.000 -0.040 0.000 0.818 315 A HN 0.450 nan 8.150 nan 0.000 0.445 316 A N -0.804 122.000 122.820 -0.027 0.000 1.883 316 A HA -0.078 4.546 4.320 0.507 0.000 0.217 316 A C 2.050 179.594 177.584 -0.067 0.000 1.186 316 A CA 1.761 53.776 52.037 -0.036 0.000 0.624 316 A CB -0.851 18.147 19.000 -0.004 0.000 0.822 316 A HN 0.853 nan 8.150 nan 0.000 0.444 317 F N 0.931 120.776 119.950 -0.175 0.000 2.091 317 F HA -0.203 4.630 4.527 0.510 0.000 0.299 317 F C 1.827 177.412 175.800 -0.358 0.000 1.103 317 F CA 1.891 59.722 58.000 -0.282 0.000 1.228 317 F CB -0.511 38.292 39.000 -0.328 0.000 0.984 317 F HN 0.148 nan 8.300 nan 0.000 0.477 318 L N 0.152 120.956 121.223 -0.698 0.000 2.187 318 L HA -0.152 4.493 4.340 0.507 0.000 0.213 318 L C 2.772 179.324 176.870 -0.531 0.000 1.100 318 L CA 1.132 55.509 54.840 -0.773 0.000 0.765 318 L CB -1.634 40.157 42.059 -0.446 0.000 0.904 318 L HN 0.399 nan 8.230 nan 0.000 0.437 319 G N -0.213 108.381 108.800 -0.343 0.000 2.462 319 G HA2 -0.281 3.983 3.960 0.507 0.000 0.220 319 G HA3 -0.281 3.983 3.960 0.507 0.000 0.220 319 G C 1.713 176.474 174.900 -0.232 0.000 1.121 319 G CA 0.960 45.928 45.100 -0.219 0.000 0.758 319 G HN 0.524 nan 8.290 nan 0.000 0.559 320 S N 0.018 115.520 115.700 -0.330 0.000 2.555 320 S HA 0.159 4.933 4.470 0.507 0.000 0.230 320 S C 1.861 176.320 174.600 -0.235 0.000 0.978 320 S CA 0.217 58.272 58.200 -0.241 0.000 0.934 320 S CB -0.190 62.884 63.200 -0.210 0.000 0.766 320 S HN 0.293 nan 8.310 nan 0.000 0.533 321 L N 1.383 122.393 121.223 -0.355 0.000 2.592 321 L HA 0.188 4.832 4.340 0.507 0.000 0.227 321 L C 0.176 176.959 176.870 -0.145 0.000 1.127 321 L CA -0.047 54.628 54.840 -0.275 0.000 0.884 321 L CB -0.492 41.312 42.059 -0.425 0.000 1.065 321 L HN 0.201 nan 8.230 nan 0.000 0.457 322 T N 1.001 115.487 114.554 -0.114 0.000 2.737 322 T HA 0.380 5.035 4.350 0.507 0.000 0.296 322 T C 0.697 175.376 174.700 -0.036 0.000 0.922 322 T CA -0.217 61.847 62.100 -0.061 0.000 1.079 322 T CB 1.343 70.186 68.868 -0.042 0.000 0.892 322 T HN 0.337 nan 8.240 nan 0.000 0.514 323 G N 2.272 111.058 108.800 -0.023 0.000 2.557 323 G HA2 0.439 4.703 3.960 0.507 0.000 0.302 323 G HA3 0.439 4.703 3.960 0.507 0.000 0.302 323 G C -0.518 174.380 174.900 -0.004 0.000 1.311 323 G CA -0.993 44.101 45.100 -0.011 0.000 1.030 323 G HN 0.598 nan 8.290 nan 0.000 0.509 324 K N 1.208 121.607 120.400 -0.001 0.000 2.412 324 K HA 0.078 4.702 4.320 0.507 0.000 0.284 324 K C 0.041 176.643 176.600 0.002 0.000 1.046 324 K CA 0.018 56.307 56.287 0.002 0.000 0.999 324 K CB 0.539 33.040 32.500 0.002 0.000 0.941 324 K HN 0.314 nan 8.250 nan 0.000 0.474 325 Q N 2.897 122.702 119.800 0.007 0.000 2.327 325 Q HA 0.195 4.840 4.340 0.507 0.000 0.254 325 Q C -2.092 173.913 176.000 0.008 0.000 0.952 325 Q CA -1.883 53.925 55.803 0.009 0.000 0.884 325 Q CB 0.087 28.838 28.738 0.021 0.000 1.224 325 Q HN 0.399 nan 8.270 nan 0.000 0.422 326 P HA 0.148 nan 4.420 nan 0.000 0.271 326 P C -0.719 176.596 177.300 0.025 0.000 1.218 326 P CA -0.040 63.057 63.100 -0.005 0.000 0.780 326 P CB 0.263 31.937 31.700 -0.043 0.000 0.901 327 K N 1.914 122.329 120.400 0.025 0.000 2.264 327 K HA 0.513 5.137 4.320 0.507 0.000 0.277 327 K C -0.690 175.944 176.600 0.056 0.000 1.067 327 K CA -0.555 55.756 56.287 0.039 0.000 0.900 327 K CB 0.240 32.756 32.500 0.026 0.000 1.124 327 K HN 0.378 nan 8.250 nan 0.000 0.469 328 V N 2.763 122.724 119.914 0.079 0.000 2.483 328 V HA 0.308 4.732 4.120 0.507 0.000 0.297 328 V C -0.115 176.003 176.094 0.041 0.000 1.027 328 V CA -1.145 61.216 62.300 0.102 0.000 0.855 328 V CB 1.800 33.741 31.823 0.196 0.000 0.995 328 V HN 0.596 nan 8.190 nan 0.000 0.424 329 V N 5.141 125.059 119.914 0.007 0.000 2.470 329 V HA 0.147 4.571 4.120 0.507 0.000 0.276 329 V C -0.057 175.976 176.094 -0.102 0.000 1.040 329 V CA -0.348 61.940 62.300 -0.019 0.000 1.008 329 V CB 0.456 32.267 31.823 -0.018 0.000 0.990 329 V HN 0.770 nan 8.190 nan 0.000 0.477 330 Y N 8.764 128.935 120.300 -0.215 0.000 2.721 330 Y HA 0.124 4.816 4.550 0.238 0.000 0.329 330 Y C -1.459 174.250 175.900 -0.320 0.000 1.211 330 Y CA -1.236 56.633 58.100 -0.384 0.000 1.512 330 Y CB 0.665 38.958 38.460 -0.278 0.000 1.249 330 Y HN 0.494 nan 8.280 nan 0.000 0.549 331 P HA 0.076 nan 4.420 nan 0.000 0.275 331 P C -0.905 176.389 177.300 -0.009 0.000 1.227 331 P CA -0.120 62.844 63.100 -0.226 0.000 0.781 331 P CB 1.062 32.587 31.700 -0.291 0.000 0.906 332 I N 3.898 124.464 120.570 -0.007 0.000 2.301 332 I HA 0.270 4.744 4.170 0.507 0.000 0.292 332 I C 0.884 176.987 176.117 -0.023 0.000 1.046 332 I CA -0.356 60.952 61.300 0.013 0.000 1.282 332 I CB -0.150 37.844 38.000 -0.009 0.000 1.409 332 I HN 0.305 nan 8.210 nan 0.000 0.484 333 M N 8.209 127.811 119.600 0.005 0.000 2.367 333 M HA 0.428 5.213 4.480 0.507 0.000 0.339 333 M C -2.071 174.177 176.300 -0.087 0.000 1.177 333 M CA -1.563 53.716 55.300 -0.035 0.000 1.068 333 M CB 1.238 33.881 32.600 0.073 0.000 1.602 333 M HN 0.320 nan 8.290 nan 0.000 0.457 334 P HA 0.325 nan 4.420 nan 0.000 0.277 334 P C -1.118 176.131 177.300 -0.084 0.000 1.240 334 P CA -0.540 62.450 63.100 -0.182 0.000 0.798 334 P CB 0.571 32.077 31.700 -0.324 0.000 0.979 335 A N 2.318 125.111 122.820 -0.044 0.000 2.498 335 A HA 0.259 4.884 4.320 0.507 0.000 0.239 335 A C 0.749 178.343 177.584 0.016 0.000 1.068 335 A CA 0.024 52.059 52.037 -0.003 0.000 0.766 335 A CB -0.544 18.457 19.000 0.002 0.000 1.003 335 A HN 0.555 nan 8.150 nan 0.000 0.497 336 S N -0.032 115.692 115.700 0.040 0.000 2.596 336 S HA 0.466 5.241 4.470 0.507 0.000 0.260 336 S C 0.901 175.532 174.600 0.051 0.000 1.336 336 S CA 0.303 58.539 58.200 0.060 0.000 0.993 336 S CB 0.574 63.821 63.200 0.080 0.000 0.923 336 S HN 1.149 nan 8.310 nan 0.000 0.567 337 T N -2.200 112.389 114.554 0.058 0.000 2.858 337 T HA 0.398 5.053 4.350 0.507 0.000 0.285 337 T C 0.488 175.219 174.700 0.050 0.000 1.052 337 T CA -0.656 61.473 62.100 0.047 0.000 1.009 337 T CB 0.934 69.827 68.868 0.042 0.000 1.241 337 T HN 0.375 nan 8.240 nan 0.000 0.542 338 D N -0.035 120.390 120.400 0.040 0.000 2.263 338 D HA 0.033 4.977 4.640 0.507 0.000 0.208 338 D C 1.964 178.289 176.300 0.041 0.000 0.971 338 D CA 1.306 55.329 54.000 0.038 0.000 0.867 338 D CB -0.392 40.425 40.800 0.029 0.000 0.929 338 D HN 0.691 nan 8.370 nan 0.000 0.492 339 A N -0.785 122.061 122.820 0.043 0.000 2.169 339 A HA 0.108 4.733 4.320 0.507 0.000 0.212 339 A C 1.113 178.731 177.584 0.056 0.000 1.153 339 A CA 0.274 52.337 52.037 0.043 0.000 0.756 339 A CB -0.212 18.810 19.000 0.038 0.000 0.813 339 A HN 0.170 nan 8.150 nan 0.000 0.471 340 T N 3.056 117.653 114.554 0.072 0.000 2.851 340 T HA 0.385 5.039 4.350 0.507 0.000 0.298 340 T C -2.471 172.298 174.700 0.115 0.000 0.977 340 T CA -0.708 61.453 62.100 0.100 0.000 1.126 340 T CB 0.760 69.699 68.868 0.118 0.000 0.916 340 T HN 0.113 nan 8.240 nan 0.000 0.529 341 P HA 0.092 nan 4.420 nan 0.000 0.265 341 P C 0.239 177.605 177.300 0.110 0.000 1.187 341 P CA -0.238 62.924 63.100 0.103 0.000 0.766 341 P CB 0.514 32.281 31.700 0.111 0.000 0.820 342 R N 3.245 123.751 120.500 0.011 0.000 2.615 342 R HA 0.326 4.971 4.340 0.507 0.000 0.270 342 R C -2.140 173.989 176.300 -0.285 0.000 1.081 342 R CA -1.865 54.198 56.100 -0.063 0.000 1.154 342 R CB -0.922 29.360 30.300 -0.031 0.000 1.063 342 R HN 0.352 nan 8.270 nan 0.000 0.519 343 P HA 0.078 nan 4.420 nan 0.000 0.267 343 P C -0.579 176.610 177.300 -0.185 0.000 1.200 343 P CA 0.329 63.144 63.100 -0.476 0.000 0.772 343 P CB 0.499 32.065 31.700 -0.224 0.000 0.855 344 R N 2.526 122.964 120.500 -0.103 0.000 2.388 344 R HA 0.485 5.129 4.340 0.507 0.000 0.314 344 R C -0.255 176.122 176.300 0.129 0.000 0.959 344 R CA -0.656 55.450 56.100 0.010 0.000 0.851 344 R CB 0.948 31.253 30.300 0.009 0.000 1.168 344 R HN 0.434 nan 8.270 nan 0.000 0.472 345 L N 0.000 121.278 121.223 0.092 0.000 2.949 345 L HA 0.000 4.644 4.340 0.507 0.000 0.249 345 L CA 0.000 54.880 54.840 0.066 0.000 0.813 345 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502