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 2reg_1_B DATA FIRST_RESID 29 DATA SEQUENCE EPEScGTVRF SDVGWTDITA TTATATTILE ALGYETDVKV LSVPVTYTSL DATA SEQUENCE KNKDIDVFLG NWMPTMEADI APYREDKSVE TVRENLAGAK YTLATNAKGA DATA SEQUENCE ELGIKDFKDI AAHKDELDGK IYGIEPGNDG NRLIIDMVEK GTFDLKGFEV DATA SEQUENCE VESSEQGMLA QVARAEKSGD PIVFLGWEPH PMNANFKLTY LSGGDDVFGP DATA SEQUENCE NYGGATVHTN VRAGYTTEcP NVDKLLQNLS FSLQMENEIM GKILNDGEDP DATA SEQUENCE EKAAAAWLKD NPQSIEPWLS GVATKDGGDG LAAVKAALG 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.599 176.600 -0.001 0.000 1.382 29 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 29 E CB 0.000 29.716 29.700 0.027 0.000 0.812 30 P HA 0.173 nan 4.420 nan 0.000 0.275 30 P C 0.249 177.557 177.300 0.015 0.000 1.266 30 P CA -0.245 62.856 63.100 0.002 0.000 0.793 30 P CB 0.881 32.581 31.700 0.000 0.000 1.074 31 E N -0.305 119.904 120.200 0.015 0.000 2.418 31 E HA -0.079 4.272 4.350 0.001 0.000 0.197 31 E C 1.697 178.320 176.600 0.039 0.000 1.026 31 E CA 0.918 57.331 56.400 0.021 0.000 0.862 31 E CB -0.450 29.258 29.700 0.014 0.000 0.799 31 E HN 0.550 nan 8.360 nan 0.000 0.518 32 S N -0.608 115.115 115.700 0.039 0.000 2.515 32 S HA -0.084 4.386 4.470 0.001 0.000 0.231 32 S C 2.016 176.666 174.600 0.084 0.000 0.987 32 S CA 0.440 58.672 58.200 0.054 0.000 0.936 32 S CB -0.439 62.788 63.200 0.044 0.000 0.766 32 S HN 0.215 nan 8.310 nan 0.000 0.528 33 c N 1.542 120.195 118.600 0.088 0.000 2.563 33 c HA 0.333 4.904 4.570 0.001 0.000 0.268 33 c C 2.863 177.104 174.090 0.252 0.000 1.365 33 c CA -0.207 56.206 56.329 0.140 0.000 1.754 33 c CB -1.547 41.022 42.510 0.098 0.000 1.932 33 c HN 0.733 nan 8.230 nan 0.000 0.536 34 G N 0.392 109.303 108.800 0.185 0.000 2.450 34 G HA2 -0.103 3.857 3.960 0.001 0.000 0.220 34 G HA3 -0.103 3.857 3.960 0.001 0.000 0.220 34 G C 0.664 175.714 174.900 0.251 0.000 1.130 34 G CA 1.171 46.383 45.100 0.187 0.000 0.760 34 G HN 0.517 nan 8.290 nan 0.000 0.557 35 T N 0.613 115.279 114.554 0.188 0.000 2.772 35 T HA 0.481 4.832 4.350 0.001 0.000 0.288 35 T C -0.508 174.272 174.700 0.133 0.000 0.994 35 T CA -0.464 61.731 62.100 0.159 0.000 0.951 35 T CB 2.260 71.189 68.868 0.102 0.000 0.933 35 T HN -0.072 nan 8.240 nan 0.000 0.447 36 V N 5.296 125.286 119.914 0.126 0.000 2.364 36 V HA 0.398 4.518 4.120 0.001 0.000 0.272 36 V C 0.429 176.499 176.094 -0.039 0.000 1.036 36 V CA -0.848 61.455 62.300 0.004 0.000 0.880 36 V CB 0.529 32.340 31.823 -0.021 0.000 0.991 36 V HN 0.710 nan 8.190 nan 0.000 0.460 37 R N 4.412 124.803 120.500 -0.180 0.000 2.265 37 R HA 0.618 4.958 4.340 0.001 0.000 0.319 37 R C -1.176 174.942 176.300 -0.303 0.000 1.006 37 R CA -0.158 55.866 56.100 -0.126 0.000 0.880 37 R CB 1.054 31.295 30.300 -0.099 0.000 1.077 37 R HN 0.528 nan 8.270 nan 0.000 0.454 38 F N 0.057 119.963 119.950 -0.072 0.000 2.507 38 F HA 0.337 4.865 4.527 0.001 0.000 0.327 38 F C 0.735 176.489 175.800 -0.076 0.000 1.068 38 F CA -0.666 57.295 58.000 -0.065 0.000 0.965 38 F CB 2.173 41.147 39.000 -0.043 0.000 1.192 38 F HN 0.323 nan 8.300 nan 0.000 0.476 39 S N 1.325 117.102 115.700 0.128 0.000 2.480 39 S HA 0.368 4.839 4.470 0.001 0.000 0.286 39 S C -1.318 173.339 174.600 0.095 0.000 1.180 39 S CA -0.494 57.702 58.200 -0.006 0.000 1.075 39 S CB 0.623 63.652 63.200 -0.286 0.000 0.996 39 S HN 0.623 nan 8.310 nan 0.000 0.487 40 D N 3.937 124.313 120.400 -0.040 0.000 2.549 40 D HA 0.301 4.942 4.640 0.001 0.000 0.251 40 D C 0.933 177.085 176.300 -0.247 0.000 1.153 40 D CA -0.645 53.296 54.000 -0.098 0.000 0.861 40 D CB 1.608 42.354 40.800 -0.090 0.000 1.207 40 D HN 0.306 nan 8.370 nan 0.000 0.543 41 V N 2.622 122.257 119.914 -0.466 0.000 2.427 41 V HA 0.122 4.242 4.120 0.001 0.000 0.248 41 V C 1.412 177.201 176.094 -0.509 0.000 1.051 41 V CA 1.652 63.548 62.300 -0.673 0.000 1.048 41 V CB -0.263 30.790 31.823 -1.284 0.000 0.666 41 V HN 0.698 nan 8.190 nan 0.000 0.456 42 G N -0.358 108.182 108.800 -0.434 0.000 3.003 42 G HA2 0.424 4.384 3.960 0.001 0.000 0.293 42 G HA3 0.424 4.384 3.960 0.001 0.000 0.293 42 G C -0.537 174.231 174.900 -0.220 0.000 1.553 42 G CA -0.613 44.234 45.100 -0.421 0.000 1.078 42 G HN 0.139 nan 8.290 nan 0.000 0.550 43 W N 1.309 122.624 121.300 0.025 0.000 2.079 43 W HA 0.184 4.845 4.660 0.001 0.000 0.354 43 W C 1.183 177.766 176.519 0.107 0.000 1.302 43 W CA -0.346 57.041 57.345 0.070 0.000 1.281 43 W CB -0.462 28.971 29.460 -0.044 0.000 1.165 43 W HN 0.390 nan 8.180 nan 0.000 0.603 44 T N 0.857 115.668 114.554 0.429 0.000 2.788 44 T HA -0.233 4.118 4.350 0.001 0.000 0.268 44 T C 1.461 176.276 174.700 0.192 0.000 1.044 44 T CA 2.012 64.263 62.100 0.252 0.000 1.139 44 T CB -0.305 68.691 68.868 0.213 0.000 0.867 44 T HN 0.496 nan 8.240 nan 0.000 0.454 45 D N 1.318 121.904 120.400 0.310 0.000 2.097 45 D HA -0.094 4.547 4.640 0.001 0.000 0.197 45 D C 2.167 178.533 176.300 0.109 0.000 0.984 45 D CA 0.813 54.940 54.000 0.213 0.000 0.826 45 D CB -0.586 40.425 40.800 0.352 0.000 0.973 45 D HN 0.343 nan 8.370 nan 0.000 0.460 46 I N 1.509 122.213 120.570 0.222 0.000 2.394 46 I HA -0.181 3.989 4.170 0.001 0.000 0.251 46 I C 2.023 178.105 176.117 -0.058 0.000 1.136 46 I CA 1.322 62.667 61.300 0.075 0.000 1.425 46 I CB -0.640 37.407 38.000 0.079 0.000 1.079 46 I HN -0.032 nan 8.210 nan 0.000 0.425 47 T N 0.866 115.400 114.554 -0.034 0.000 2.746 47 T HA -0.116 4.234 4.350 0.001 0.000 0.267 47 T C 1.990 176.622 174.700 -0.113 0.000 1.039 47 T CA 1.425 63.481 62.100 -0.074 0.000 1.142 47 T CB -0.599 68.249 68.868 -0.033 0.000 0.866 47 T HN 0.494 nan 8.240 nan 0.000 0.444 48 A N 1.955 124.709 122.820 -0.111 0.000 1.877 48 A HA -0.139 4.182 4.320 0.001 0.000 0.216 48 A C 2.659 180.069 177.584 -0.289 0.000 1.186 48 A CA 2.324 54.258 52.037 -0.171 0.000 0.620 48 A CB -1.308 17.592 19.000 -0.166 0.000 0.822 48 A HN 0.631 nan 8.150 nan 0.000 0.443 49 T N -3.341 110.971 114.554 -0.403 0.000 2.857 49 T HA -0.107 4.243 4.350 0.001 0.000 0.266 49 T C 1.820 176.276 174.700 -0.407 0.000 1.048 49 T CA 1.928 63.624 62.100 -0.673 0.000 1.139 49 T CB -0.983 67.286 68.868 -0.998 0.000 0.874 49 T HN 0.313 nan 8.240 nan 0.000 0.455 50 T N 2.248 116.606 114.554 -0.327 0.000 2.746 50 T HA 0.088 4.439 4.350 0.001 0.000 0.267 50 T C 2.474 176.925 174.700 -0.415 0.000 1.039 50 T CA 1.295 63.144 62.100 -0.418 0.000 1.142 50 T CB -0.804 67.868 68.868 -0.327 0.000 0.866 50 T HN 0.591 nan 8.240 nan 0.000 0.444 51 A N 1.197 123.858 122.820 -0.264 0.000 1.933 51 A HA -0.110 4.211 4.320 0.001 0.000 0.218 51 A C 2.534 180.038 177.584 -0.133 0.000 1.175 51 A CA 1.968 53.897 52.037 -0.179 0.000 0.628 51 A CB -1.159 17.773 19.000 -0.114 0.000 0.814 51 A HN 0.474 nan 8.150 nan 0.000 0.444 52 T N 0.323 114.794 114.554 -0.137 0.000 2.708 52 T HA -0.029 4.321 4.350 0.001 0.000 0.266 52 T C 2.261 176.935 174.700 -0.044 0.000 1.037 52 T CA 1.634 63.710 62.100 -0.040 0.000 1.146 52 T CB -0.471 68.371 68.868 -0.043 0.000 0.865 52 T HN 0.597 nan 8.240 nan 0.000 0.435 53 A N 1.835 124.569 122.820 -0.144 0.000 1.902 53 A HA -0.141 4.180 4.320 0.001 0.000 0.217 53 A C 2.635 180.136 177.584 -0.137 0.000 1.181 53 A CA 2.331 54.280 52.037 -0.148 0.000 0.623 53 A CB -1.282 17.582 19.000 -0.226 0.000 0.818 53 A HN 0.645 nan 8.150 nan 0.000 0.443 54 T N -3.483 110.920 114.554 -0.252 0.000 2.904 54 T HA -0.102 4.249 4.350 0.001 0.000 0.267 54 T C 1.797 176.492 174.700 -0.008 0.000 1.059 54 T CA 1.899 63.920 62.100 -0.131 0.000 1.137 54 T CB -0.918 67.840 68.868 -0.183 0.000 0.879 54 T HN 0.316 nan 8.240 nan 0.000 0.467 55 T N 2.773 117.326 114.554 -0.001 0.000 2.708 55 T HA -0.004 4.346 4.350 0.001 0.000 0.266 55 T C 1.912 176.670 174.700 0.097 0.000 1.037 55 T CA 1.263 63.398 62.100 0.057 0.000 1.146 55 T CB -0.341 68.573 68.868 0.077 0.000 0.865 55 T HN 0.248 nan 8.240 nan 0.000 0.435 56 I N 1.102 121.740 120.570 0.112 0.000 2.127 56 I HA -0.112 4.058 4.170 0.001 0.000 0.241 56 I C 2.437 178.643 176.117 0.149 0.000 1.075 56 I CA 1.414 62.803 61.300 0.148 0.000 1.334 56 I CB -1.380 36.717 38.000 0.161 0.000 1.040 56 I HN 0.259 nan 8.210 nan 0.000 0.405 57 L N 0.261 121.563 121.223 0.132 0.000 2.046 57 L HA -0.209 4.132 4.340 0.001 0.000 0.208 57 L C 2.513 179.538 176.870 0.260 0.000 1.077 57 L CA 1.377 56.327 54.840 0.182 0.000 0.747 57 L CB -0.455 41.679 42.059 0.124 0.000 0.896 57 L HN 0.281 nan 8.230 nan 0.000 0.432 58 E N -0.273 120.032 120.200 0.175 0.000 2.152 58 E HA -0.161 4.189 4.350 0.001 0.000 0.192 58 E C 2.236 178.912 176.600 0.127 0.000 0.983 58 E CA 0.906 57.395 56.400 0.149 0.000 0.818 58 E CB -0.106 29.656 29.700 0.103 0.000 0.758 58 E HN 0.488 nan 8.360 nan 0.000 0.467 59 A N 0.786 123.681 122.820 0.126 0.000 2.015 59 A HA -0.085 4.235 4.320 0.001 0.000 0.219 59 A C 1.943 179.597 177.584 0.117 0.000 1.163 59 A CA 0.783 52.885 52.037 0.109 0.000 0.646 59 A CB -0.294 18.771 19.000 0.109 0.000 0.806 59 A HN 0.151 nan 8.150 nan 0.000 0.448 60 L N -1.178 120.149 121.223 0.173 0.000 2.591 60 L HA 0.191 4.532 4.340 0.001 0.000 0.228 60 L C 1.647 178.571 176.870 0.090 0.000 1.133 60 L CA 0.519 55.473 54.840 0.189 0.000 0.880 60 L CB -0.148 42.123 42.059 0.352 0.000 1.033 60 L HN 0.559 nan 8.230 nan 0.000 0.450 61 G N -1.314 107.531 108.800 0.075 0.000 2.159 61 G HA2 -0.323 3.638 3.960 0.001 0.000 0.256 61 G HA3 -0.323 3.638 3.960 0.001 0.000 0.256 61 G C 0.069 174.929 174.900 -0.067 0.000 0.977 61 G CA -0.305 44.783 45.100 -0.019 0.000 0.652 61 G HN 0.268 nan 8.290 nan 0.000 0.531 62 Y N 0.952 121.288 120.300 0.060 0.000 2.314 62 Y HA 0.516 5.066 4.550 0.000 0.000 0.334 62 Y C 1.174 177.115 175.900 0.068 0.000 1.266 62 Y CA -0.110 58.030 58.100 0.068 0.000 1.391 62 Y CB 0.605 39.119 38.460 0.090 0.000 1.306 62 Y HN 0.243 nan 8.280 nan 0.000 0.558 63 E N 0.323 120.671 120.200 0.247 0.000 2.222 63 E HA 0.410 4.761 4.350 0.001 0.000 0.272 63 E C -0.712 176.005 176.600 0.194 0.000 0.982 63 E CA -0.757 55.746 56.400 0.171 0.000 0.842 63 E CB 1.471 31.241 29.700 0.117 0.000 1.144 63 E HN 0.624 nan 8.360 nan 0.000 0.397 64 T N -1.085 113.564 114.554 0.158 0.000 2.916 64 T HA 0.548 4.899 4.350 0.001 0.000 0.292 64 T C -1.078 173.703 174.700 0.136 0.000 1.055 64 T CA -1.002 61.208 62.100 0.182 0.000 1.009 64 T CB 1.851 70.836 68.868 0.195 0.000 1.118 64 T HN 0.380 nan 8.240 nan 0.000 0.497 65 D N 0.403 120.899 120.400 0.159 0.000 2.863 65 D HA 0.523 5.164 4.640 0.001 0.000 0.245 65 D C -1.397 174.984 176.300 0.134 0.000 1.211 65 D CA -0.521 53.542 54.000 0.105 0.000 0.888 65 D CB 1.961 42.800 40.800 0.066 0.000 1.483 65 D HN 0.544 nan 8.370 nan 0.000 0.533 66 V N 4.559 124.520 119.914 0.079 0.000 2.384 66 V HA 0.443 4.564 4.120 0.001 0.000 0.287 66 V C -0.110 175.994 176.094 0.017 0.000 1.020 66 V CA -0.704 61.635 62.300 0.064 0.000 0.850 66 V CB 1.512 33.336 31.823 0.002 0.000 0.987 66 V HN 0.443 nan 8.190 nan 0.000 0.436 67 K N 3.527 123.929 120.400 0.003 0.000 2.244 67 K HA 0.589 4.910 4.320 0.001 0.000 0.260 67 K C -1.015 175.543 176.600 -0.070 0.000 0.951 67 K CA -0.779 55.486 56.287 -0.036 0.000 0.826 67 K CB 2.578 35.049 32.500 -0.048 0.000 1.108 67 K HN 0.426 nan 8.250 nan 0.000 0.433 68 V N 5.131 124.999 119.914 -0.077 0.000 2.372 68 V HA 0.156 4.276 4.120 0.001 0.000 0.261 68 V C -0.373 175.647 176.094 -0.123 0.000 1.055 68 V CA -0.410 61.826 62.300 -0.106 0.000 0.930 68 V CB -0.045 31.726 31.823 -0.086 0.000 1.031 68 V HN 0.480 nan 8.190 nan 0.000 0.479 69 L N 4.499 125.618 121.223 -0.175 0.000 2.370 69 L HA 0.590 4.930 4.340 0.001 0.000 0.266 69 L C 0.500 177.241 176.870 -0.215 0.000 1.002 69 L CA 0.047 54.775 54.840 -0.187 0.000 0.818 69 L CB 2.405 44.324 42.059 -0.233 0.000 1.325 69 L HN 0.727 nan 8.230 nan 0.000 0.418 70 S N 0.854 116.464 115.700 -0.150 0.000 2.596 70 S HA 0.255 4.725 4.470 0.001 0.000 0.260 70 S C 1.317 175.829 174.600 -0.147 0.000 1.336 70 S CA -0.412 57.722 58.200 -0.109 0.000 0.993 70 S CB 0.647 63.826 63.200 -0.036 0.000 0.923 70 S HN 0.335 nan 8.310 nan 0.000 0.567 71 V N 2.081 121.975 119.914 -0.034 0.000 2.233 71 V HA -0.092 4.029 4.120 0.001 0.000 0.247 71 V C -0.583 175.540 176.094 0.049 0.000 1.050 71 V CA 2.042 64.357 62.300 0.025 0.000 1.010 71 V CB -2.113 29.850 31.823 0.233 0.000 0.637 71 V HN 0.736 nan 8.190 nan 0.000 0.444 72 P HA -0.093 nan 4.420 nan 0.000 0.215 72 P C 1.909 179.224 177.300 0.025 0.000 1.153 72 P CA 1.256 64.421 63.100 0.107 0.000 0.853 72 P CB -0.103 31.648 31.700 0.085 0.000 0.788 73 V N -0.603 119.281 119.914 -0.051 0.000 2.427 73 V HA -0.214 3.907 4.120 0.001 0.000 0.248 73 V C 2.325 178.288 176.094 -0.217 0.000 1.051 73 V CA 2.336 64.576 62.300 -0.100 0.000 1.048 73 V CB -1.855 29.913 31.823 -0.093 0.000 0.666 73 V HN 0.184 nan 8.190 nan 0.000 0.456 74 T N -0.618 113.721 114.554 -0.359 0.000 2.699 74 T HA -0.262 4.089 4.350 0.001 0.000 0.268 74 T C 1.703 175.994 174.700 -0.681 0.000 1.036 74 T CA 2.249 63.963 62.100 -0.643 0.000 1.147 74 T CB -0.376 67.823 68.868 -1.115 0.000 0.862 74 T HN 0.562 nan 8.240 nan 0.000 0.446 75 Y N 1.196 121.225 120.300 -0.452 0.000 2.286 75 Y HA -0.078 4.472 4.550 0.001 0.000 0.293 75 Y C 3.083 178.564 175.900 -0.699 0.000 1.124 75 Y CA 1.170 58.855 58.100 -0.693 0.000 1.178 75 Y CB -0.626 37.269 38.460 -0.942 0.000 1.010 75 Y HN 0.324 nan 8.280 nan 0.000 0.536 76 T N -3.454 110.970 114.554 -0.217 0.000 2.867 76 T HA -0.148 4.203 4.350 0.001 0.000 0.268 76 T C 1.951 176.614 174.700 -0.062 0.000 1.057 76 T CA 1.514 63.601 62.100 -0.022 0.000 1.136 76 T CB -0.605 68.297 68.868 0.058 0.000 0.874 76 T HN 0.160 nan 8.240 nan 0.000 0.466 77 S N 1.480 117.097 115.700 -0.137 0.000 2.387 77 S HA 0.193 4.664 4.470 0.001 0.000 0.226 77 S C 1.943 176.459 174.600 -0.139 0.000 1.026 77 S CA 0.688 58.810 58.200 -0.131 0.000 0.972 77 S CB -0.485 62.616 63.200 -0.165 0.000 0.814 77 S HN 0.378 nan 8.310 nan 0.000 0.477 78 L N 1.422 122.526 121.223 -0.198 0.000 2.027 78 L HA -0.115 4.225 4.340 0.001 0.000 0.206 78 L C 2.560 179.390 176.870 -0.067 0.000 1.074 78 L CA 1.341 56.084 54.840 -0.163 0.000 0.745 78 L CB -0.379 41.557 42.059 -0.205 0.000 0.898 78 L HN 0.264 nan 8.230 nan 0.000 0.433 79 K N 0.057 120.440 120.400 -0.029 0.000 2.032 79 K HA -0.196 4.125 4.320 0.001 0.000 0.209 79 K C 1.765 178.396 176.600 0.051 0.000 1.048 79 K CA 1.579 57.917 56.287 0.085 0.000 0.927 79 K CB -0.038 32.611 32.500 0.247 0.000 0.712 79 K HN 0.248 nan 8.250 nan 0.000 0.441 80 N N 0.975 119.688 118.700 0.022 0.000 2.571 80 N HA -0.055 4.685 4.740 0.001 0.000 0.189 80 N C -0.444 175.064 175.510 -0.002 0.000 1.154 80 N CA 0.742 53.800 53.050 0.013 0.000 0.907 80 N CB 0.233 38.723 38.487 0.005 0.000 0.977 80 N HN 0.230 nan 8.380 nan 0.000 0.449 81 K N -0.398 119.992 120.400 -0.016 0.000 3.230 81 K HA -0.147 4.174 4.320 0.001 0.000 0.285 81 K C -0.453 176.125 176.600 -0.037 0.000 1.196 81 K CA 0.619 56.892 56.287 -0.022 0.000 0.838 81 K CB -1.022 31.482 32.500 0.006 0.000 1.262 81 K HN 0.148 nan 8.250 nan 0.000 0.492 82 D N 0.062 120.430 120.400 -0.054 0.000 2.333 82 D HA 0.167 4.808 4.640 0.001 0.000 0.208 82 D C 0.427 176.675 176.300 -0.087 0.000 0.984 82 D CA 0.730 54.696 54.000 -0.058 0.000 0.873 82 D CB 0.341 41.107 40.800 -0.056 0.000 0.935 82 D HN 0.305 nan 8.370 nan 0.000 0.521 83 I N -0.010 120.485 120.570 -0.126 0.000 2.894 83 I HA 0.066 4.237 4.170 0.001 0.000 0.302 83 I C 0.069 176.036 176.117 -0.250 0.000 1.188 83 I CA -0.533 60.661 61.300 -0.177 0.000 1.014 83 I CB 2.822 40.710 38.000 -0.187 0.000 1.242 83 I HN -0.367 nan 8.210 nan 0.000 0.430 84 D N 2.969 123.144 120.400 -0.375 0.000 2.338 84 D HA 0.171 4.811 4.640 0.001 0.000 0.224 84 D C -0.197 175.683 176.300 -0.700 0.000 0.967 84 D CA 1.193 54.816 54.000 -0.628 0.000 0.896 84 D CB 0.850 41.164 40.800 -0.811 0.000 1.028 84 D HN 0.123 nan 8.370 nan 0.000 0.493 85 V N 0.921 120.454 119.914 -0.635 0.000 2.841 85 V HA 0.432 4.552 4.120 0.001 0.000 0.310 85 V C -1.338 174.661 176.094 -0.159 0.000 1.090 85 V CA -0.992 61.001 62.300 -0.511 0.000 0.930 85 V CB 2.853 34.181 31.823 -0.826 0.000 1.014 85 V HN -0.047 nan 8.190 nan 0.000 0.425 86 F N 4.006 123.850 119.950 -0.177 0.000 2.562 86 F HA 0.652 5.180 4.527 0.001 0.000 0.319 86 F C -0.358 175.465 175.800 0.039 0.000 1.154 86 F CA -0.952 57.006 58.000 -0.069 0.000 0.931 86 F CB 1.960 40.842 39.000 -0.197 0.000 1.198 86 F HN 0.264 nan 8.300 nan 0.000 0.444 87 L N 5.051 126.097 121.223 -0.295 0.000 2.592 87 L HA 0.354 4.694 4.340 0.001 0.000 0.227 87 L C 1.704 178.267 176.870 -0.512 0.000 1.127 87 L CA 0.695 55.375 54.840 -0.268 0.000 0.884 87 L CB -0.222 41.817 42.059 -0.034 0.000 1.065 87 L HN 0.874 nan 8.230 nan 0.000 0.457 88 G N -1.126 106.862 108.800 -1.352 0.000 3.805 88 G HA2 -0.034 3.927 3.960 0.001 0.000 0.290 88 G HA3 -0.034 3.927 3.960 0.001 0.000 0.290 88 G C 0.343 175.151 174.900 -0.155 0.000 1.077 88 G CA -0.311 44.400 45.100 -0.649 0.000 0.852 88 G HN 0.203 nan 8.290 nan 0.000 0.531 89 N N 0.963 119.560 118.700 -0.171 0.000 2.549 89 N HA 0.064 4.805 4.740 0.001 0.000 0.267 89 N C -0.610 175.092 175.510 0.319 0.000 1.182 89 N CA -0.727 52.508 53.050 0.307 0.000 1.019 89 N CB -0.054 38.621 38.487 0.315 0.000 1.380 89 N HN 0.176 nan 8.380 nan 0.000 0.505 90 W N 4.412 125.818 121.300 0.177 0.000 2.356 90 W HA 0.283 4.944 4.660 0.001 0.000 0.311 90 W C 0.115 176.734 176.519 0.166 0.000 1.328 90 W CA -0.390 57.029 57.345 0.122 0.000 1.251 90 W CB 0.436 29.887 29.460 -0.014 0.000 1.280 90 W HN 0.168 nan 8.180 nan 0.000 0.524 91 M N 6.415 126.199 119.600 0.305 0.000 2.465 91 M HA 0.239 4.719 4.480 0.001 0.000 0.316 91 M C -1.607 174.819 176.300 0.209 0.000 1.121 91 M CA -2.559 52.871 55.300 0.218 0.000 0.934 91 M CB 1.951 34.623 32.600 0.120 0.000 1.692 91 M HN 0.173 nan 8.290 nan 0.000 0.444 92 P HA 0.073 nan 4.420 nan 0.000 0.261 92 P C 1.015 178.371 177.300 0.092 0.000 1.268 92 P CA 0.571 63.734 63.100 0.104 0.000 0.833 92 P CB -0.226 31.511 31.700 0.061 0.000 1.231 93 T N -3.062 111.581 114.554 0.149 0.000 2.833 93 T HA -0.060 4.291 4.350 0.001 0.000 0.269 93 T C 1.709 176.454 174.700 0.075 0.000 1.054 93 T CA 0.904 63.041 62.100 0.063 0.000 1.135 93 T CB -0.969 67.959 68.868 0.100 0.000 0.869 93 T HN 0.021 nan 8.240 nan 0.000 0.466 94 M N 0.944 120.639 119.600 0.159 0.000 2.633 94 M HA 0.186 4.667 4.480 0.001 0.000 0.226 94 M C 2.027 178.357 176.300 0.049 0.000 1.137 94 M CA 0.303 55.692 55.300 0.148 0.000 1.020 94 M CB -0.143 32.624 32.600 0.278 0.000 1.675 94 M HN 0.266 nan 8.290 nan 0.000 0.500 95 E N 1.647 121.861 120.200 0.022 0.000 2.070 95 E HA -0.205 4.146 4.350 0.001 0.000 0.197 95 E C 1.781 178.357 176.600 -0.040 0.000 1.004 95 E CA 2.315 58.705 56.400 -0.017 0.000 0.805 95 E CB -0.055 29.633 29.700 -0.019 0.000 0.744 95 E HN 0.449 nan 8.360 nan 0.000 0.451 96 A N 0.460 123.260 122.820 -0.034 0.000 2.015 96 A HA -0.152 4.169 4.320 0.001 0.000 0.219 96 A C 1.842 179.403 177.584 -0.038 0.000 1.163 96 A CA 1.648 53.663 52.037 -0.037 0.000 0.646 96 A CB -0.452 18.529 19.000 -0.031 0.000 0.806 96 A HN 0.325 nan 8.150 nan 0.000 0.448 97 D N -0.412 119.959 120.400 -0.049 0.000 2.103 97 D HA -0.067 4.573 4.640 0.001 0.000 0.199 97 D C 1.824 177.951 176.300 -0.288 0.000 0.978 97 D CA 1.162 55.103 54.000 -0.099 0.000 0.829 97 D CB -0.136 40.634 40.800 -0.050 0.000 0.981 97 D HN 0.508 nan 8.370 nan 0.000 0.464 98 I N 0.798 121.144 120.570 -0.372 0.000 2.716 98 I HA -0.096 4.074 4.170 0.001 0.000 0.259 98 I C 2.262 178.334 176.117 -0.075 0.000 1.172 98 I CA 0.355 61.412 61.300 -0.406 0.000 1.478 98 I CB 0.121 37.939 38.000 -0.303 0.000 1.104 98 I HN -0.170 nan 8.210 nan 0.000 0.439 99 A N 2.140 124.917 122.820 -0.070 0.000 1.903 99 A HA -0.180 4.140 4.320 0.001 0.000 0.219 99 A C -0.212 177.327 177.584 -0.075 0.000 1.191 99 A CA 2.168 54.172 52.037 -0.055 0.000 0.638 99 A CB -2.159 16.806 19.000 -0.058 0.000 0.823 99 A HN 0.361 nan 8.150 nan 0.000 0.451 100 P HA -0.109 nan 4.420 nan 0.000 0.220 100 P C 0.685 177.766 177.300 -0.364 0.000 1.148 100 P CA 1.123 64.046 63.100 -0.295 0.000 0.803 100 P CB -0.150 31.270 31.700 -0.467 0.000 0.782 101 Y N -1.200 119.063 120.300 -0.062 0.000 2.397 101 Y HA 0.120 4.670 4.550 0.001 0.000 0.292 101 Y C 2.715 178.609 175.900 -0.010 0.000 1.115 101 Y CA 0.466 58.553 58.100 -0.020 0.000 1.208 101 Y CB -0.463 38.001 38.460 0.006 0.000 1.046 101 Y HN -0.223 nan 8.280 nan 0.000 0.552 102 R N 0.989 121.552 120.500 0.104 0.000 2.096 102 R HA -0.171 4.170 4.340 0.001 0.000 0.235 102 R C 1.542 177.854 176.300 0.020 0.000 1.127 102 R CA 1.874 58.006 56.100 0.054 0.000 0.968 102 R CB -0.052 30.260 30.300 0.021 0.000 0.861 102 R HN 0.403 nan 8.270 nan 0.000 0.440 103 E N 0.020 120.212 120.200 -0.014 0.000 2.158 103 E HA -0.136 4.215 4.350 0.001 0.000 0.191 103 E C 1.000 177.583 176.600 -0.028 0.000 0.982 103 E CA 1.155 57.538 56.400 -0.029 0.000 0.823 103 E CB 0.098 29.768 29.700 -0.051 0.000 0.766 103 E HN 0.484 nan 8.360 nan 0.000 0.468 104 D N 0.146 120.524 120.400 -0.037 0.000 2.339 104 D HA -0.042 4.599 4.640 0.001 0.000 0.217 104 D C 0.166 176.474 176.300 0.014 0.000 1.050 104 D CA 0.195 54.179 54.000 -0.027 0.000 0.856 104 D CB 0.110 40.871 40.800 -0.065 0.000 0.922 104 D HN -0.016 nan 8.370 nan 0.000 0.518 105 K N -1.169 119.251 120.400 0.033 0.000 3.548 105 K HA -0.134 4.186 4.320 0.001 0.000 0.296 105 K C -0.503 176.140 176.600 0.071 0.000 1.324 105 K CA 1.097 57.412 56.287 0.046 0.000 0.976 105 K CB -2.154 30.364 32.500 0.030 0.000 1.294 105 K HN 0.392 nan 8.250 nan 0.000 0.464 106 S N -0.130 115.633 115.700 0.104 0.000 2.789 106 S HA 0.656 5.126 4.470 0.001 0.000 0.286 106 S C -0.188 174.560 174.600 0.245 0.000 1.153 106 S CA -0.819 57.464 58.200 0.138 0.000 1.084 106 S CB 1.905 65.180 63.200 0.124 0.000 1.036 106 S HN 0.044 nan 8.310 nan 0.000 0.484 107 V N 2.608 122.669 119.914 0.245 0.000 3.177 107 V HA 0.615 4.736 4.120 0.001 0.000 0.319 107 V C 0.081 176.252 176.094 0.128 0.000 1.125 107 V CA -1.000 61.398 62.300 0.164 0.000 1.029 107 V CB 1.784 33.725 31.823 0.196 0.000 1.119 107 V HN 0.923 nan 8.190 nan 0.000 0.452 108 E N -0.128 120.133 120.200 0.102 0.000 2.222 108 E HA 0.570 4.920 4.350 0.001 0.000 0.267 108 E C -1.189 175.465 176.600 0.090 0.000 0.963 108 E CA -0.574 55.877 56.400 0.085 0.000 0.837 108 E CB 1.957 31.700 29.700 0.073 0.000 1.183 108 E HN 0.670 nan 8.360 nan 0.000 0.403 109 T N 1.235 115.833 114.554 0.074 0.000 2.791 109 T HA 0.159 4.510 4.350 0.001 0.000 0.288 109 T C 1.068 175.810 174.700 0.070 0.000 0.999 109 T CA -0.554 61.593 62.100 0.078 0.000 0.952 109 T CB 1.144 70.041 68.868 0.049 0.000 0.938 109 T HN 0.391 nan 8.240 nan 0.000 0.444 110 V N 2.128 122.083 119.914 0.069 0.000 2.500 110 V HA 0.358 4.479 4.120 0.001 0.000 0.243 110 V C 0.723 176.847 176.094 0.049 0.000 1.039 110 V CA 0.554 62.885 62.300 0.052 0.000 1.053 110 V CB -0.677 31.170 31.823 0.040 0.000 0.695 110 V HN 0.905 nan 8.190 nan 0.000 0.463 111 R N -0.229 120.306 120.500 0.059 0.000 2.741 111 R HA 0.458 4.799 4.340 0.001 0.000 0.276 111 R C -1.061 175.259 176.300 0.034 0.000 1.028 111 R CA -0.694 55.433 56.100 0.046 0.000 0.865 111 R CB 1.234 31.523 30.300 -0.017 0.000 1.268 111 R HN 0.161 nan 8.270 nan 0.000 0.475 112 E N 0.910 121.072 120.200 -0.063 0.000 2.129 112 E HA 0.063 4.414 4.350 0.001 0.000 0.283 112 E C -0.198 176.248 176.600 -0.257 0.000 1.080 112 E CA -0.345 55.843 56.400 -0.352 0.000 0.867 112 E CB 0.686 30.182 29.700 -0.340 0.000 1.056 112 E HN 0.643 nan 8.360 nan 0.000 0.404 113 N N 4.408 122.951 118.700 -0.262 0.000 2.353 113 N HA 0.069 4.810 4.740 0.001 0.000 0.185 113 N C -0.541 174.905 175.510 -0.107 0.000 1.098 113 N CA -0.101 52.823 53.050 -0.209 0.000 0.872 113 N CB 0.455 38.854 38.487 -0.147 0.000 0.970 113 N HN 0.295 nan 8.380 nan 0.000 0.467 114 L N -0.139 120.977 121.223 -0.178 0.000 2.543 114 L HA 0.764 5.105 4.340 0.001 0.000 0.265 114 L C -1.664 175.075 176.870 -0.218 0.000 0.945 114 L CA -0.797 53.956 54.840 -0.144 0.000 0.869 114 L CB 1.744 43.719 42.059 -0.139 0.000 1.294 114 L HN 0.160 nan 8.230 nan 0.000 0.405 115 A N 2.632 125.372 122.820 -0.134 0.000 2.354 115 A HA 0.799 5.119 4.320 0.001 0.000 0.321 115 A C 0.837 178.378 177.584 -0.071 0.000 1.125 115 A CA 0.033 52.002 52.037 -0.113 0.000 0.799 115 A CB 1.299 20.256 19.000 -0.072 0.000 1.293 115 A HN 2.042 nan 8.150 nan 0.000 0.452 116 G N -1.132 107.638 108.800 -0.050 0.000 2.136 116 G HA2 0.203 4.163 3.960 0.001 0.000 0.242 116 G HA3 0.203 4.163 3.960 0.001 0.000 0.242 116 G C 0.570 175.469 174.900 -0.000 0.000 0.989 116 G CA 0.514 45.606 45.100 -0.013 0.000 0.682 116 G HN 2.059 nan 8.290 nan 0.000 0.522 117 A N -0.220 122.578 122.820 -0.036 0.000 2.272 117 A HA 0.835 5.156 4.320 0.001 0.000 0.275 117 A C 0.523 178.192 177.584 0.141 0.000 1.096 117 A CA 0.732 52.784 52.037 0.025 0.000 0.822 117 A CB 0.601 19.454 19.000 -0.246 0.000 1.088 117 A HN 1.396 nan 8.150 nan 0.000 0.495 118 K N -0.844 119.738 120.400 0.303 0.000 2.527 118 K HA 0.596 4.917 4.320 0.001 0.000 0.260 118 K C -2.263 174.665 176.600 0.547 0.000 0.937 118 K CA -0.659 55.812 56.287 0.307 0.000 0.826 118 K CB 1.749 34.276 32.500 0.046 0.000 1.359 118 K HN 0.581 nan 8.250 nan 0.000 0.434 119 Y N 1.030 121.536 120.300 0.343 0.000 2.298 119 Y HA 0.493 5.044 4.550 0.001 0.000 0.322 119 Y C -1.547 174.527 175.900 0.291 0.000 1.138 119 Y CA -0.258 58.051 58.100 0.349 0.000 1.127 119 Y CB 1.870 40.515 38.460 0.308 0.000 1.178 119 Y HN 1.001 nan 8.280 nan 0.000 0.428 120 T N 4.670 119.266 114.554 0.069 0.000 2.661 120 T HA 0.510 4.860 4.350 0.001 0.000 0.305 120 T C -1.514 172.891 174.700 -0.491 0.000 1.441 120 T CA -0.712 61.099 62.100 -0.480 0.000 0.999 120 T CB 0.671 69.528 68.868 -0.020 0.000 1.650 120 T HN 0.496 nan 8.240 nan 0.000 0.489 121 L N 1.754 122.620 121.223 -0.595 0.000 2.426 121 L HA 0.610 4.951 4.340 0.001 0.000 0.271 121 L C 0.471 177.056 176.870 -0.474 0.000 1.169 121 L CA -0.280 54.198 54.840 -0.603 0.000 0.836 121 L CB 0.701 42.220 42.059 -0.901 0.000 1.112 121 L HN 0.798 nan 8.230 nan 0.000 0.465 122 A N 2.321 124.686 122.820 -0.758 0.000 2.527 122 A HA 0.789 5.110 4.320 0.001 0.000 0.293 122 A C -0.632 176.421 177.584 -0.885 0.000 1.117 122 A CA -0.429 51.066 52.037 -0.902 0.000 0.723 122 A CB 2.221 20.425 19.000 -1.327 0.000 1.313 122 A HN 0.565 nan 8.150 nan 0.000 0.411 123 T N -0.185 114.060 114.554 -0.515 0.000 2.864 123 T HA 0.557 4.908 4.350 0.001 0.000 0.289 123 T C -0.475 174.215 174.700 -0.017 0.000 1.082 123 T CA -0.544 61.447 62.100 -0.181 0.000 1.009 123 T CB 0.936 69.716 68.868 -0.147 0.000 1.234 123 T HN 1.016 nan 8.240 nan 0.000 0.526 124 N N 1.118 119.855 118.700 0.062 0.000 2.476 124 N HA 0.457 5.197 4.740 0.001 0.000 0.287 124 N C 1.446 176.946 175.510 -0.016 0.000 1.262 124 N CA 0.043 53.106 53.050 0.021 0.000 0.980 124 N CB -0.102 38.372 38.487 -0.021 0.000 1.163 124 N HN 0.642 nan 8.380 nan 0.000 0.592 125 A N -0.205 122.611 122.820 -0.006 0.000 1.908 125 A HA -0.225 4.096 4.320 0.001 0.000 0.218 125 A C 2.029 179.600 177.584 -0.021 0.000 1.181 125 A CA 2.163 54.193 52.037 -0.011 0.000 0.627 125 A CB -0.772 18.229 19.000 0.002 0.000 0.818 125 A HN 0.740 nan 8.150 nan 0.000 0.445 126 K N -0.064 120.323 120.400 -0.022 0.000 2.057 126 K HA -0.044 4.276 4.320 0.001 0.000 0.207 126 K C 1.949 178.521 176.600 -0.046 0.000 1.049 126 K CA 1.806 58.078 56.287 -0.026 0.000 0.931 126 K CB -1.094 31.394 32.500 -0.021 0.000 0.714 126 K HN 0.305 nan 8.250 nan 0.000 0.440 127 G N 0.006 108.772 108.800 -0.057 0.000 2.446 127 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 127 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 127 G C 1.655 176.477 174.900 -0.130 0.000 1.168 127 G CA 1.223 46.261 45.100 -0.102 0.000 0.771 127 G HN 0.456 nan 8.290 nan 0.000 0.551 128 A N 0.584 123.351 122.820 -0.089 0.000 1.902 128 A HA -0.065 4.256 4.320 0.001 0.000 0.217 128 A C 2.169 179.718 177.584 -0.059 0.000 1.181 128 A CA 2.067 54.060 52.037 -0.074 0.000 0.623 128 A CB -0.494 18.476 19.000 -0.050 0.000 0.818 128 A HN 0.497 nan 8.150 nan 0.000 0.443 129 E N -0.777 119.395 120.200 -0.046 0.000 2.110 129 E HA -0.175 4.176 4.350 0.001 0.000 0.193 129 E C 1.441 178.024 176.600 -0.028 0.000 0.988 129 E CA 0.989 57.372 56.400 -0.027 0.000 0.804 129 E CB -0.097 29.593 29.700 -0.016 0.000 0.745 129 E HN 0.388 nan 8.360 nan 0.000 0.458 130 L N -0.484 120.702 121.223 -0.061 0.000 2.478 130 L HA 0.110 4.450 4.340 0.001 0.000 0.223 130 L C 1.621 178.433 176.870 -0.096 0.000 1.140 130 L CA 1.620 56.424 54.840 -0.060 0.000 0.842 130 L CB 0.099 42.098 42.059 -0.099 0.000 0.953 130 L HN 0.406 nan 8.230 nan 0.000 0.452 131 G N -0.874 107.847 108.800 -0.132 0.000 2.168 131 G HA2 -0.220 3.740 3.960 0.001 0.000 0.197 131 G HA3 -0.220 3.740 3.960 0.001 0.000 0.197 131 G C 0.389 175.196 174.900 -0.156 0.000 0.997 131 G CA -0.122 44.931 45.100 -0.078 0.000 0.658 131 G HN 0.248 nan 8.290 nan 0.000 0.513 132 I N 0.764 121.153 120.570 -0.302 0.000 2.372 132 I HA 0.332 4.503 4.170 0.001 0.000 0.298 132 I C 1.125 177.171 176.117 -0.118 0.000 1.137 132 I CA 0.243 61.407 61.300 -0.228 0.000 1.314 132 I CB 0.873 38.712 38.000 -0.269 0.000 1.444 132 I HN 0.012 nan 8.210 nan 0.000 0.541 133 K N 2.257 122.622 120.400 -0.058 0.000 2.450 133 K HA 0.213 4.534 4.320 0.001 0.000 0.206 133 K C -0.015 176.600 176.600 0.025 0.000 1.148 133 K CA 0.015 56.295 56.287 -0.012 0.000 1.014 133 K CB 0.742 33.248 32.500 0.011 0.000 0.966 133 K HN 0.462 nan 8.250 nan 0.000 0.566 134 D N -1.569 118.830 120.400 -0.001 0.000 2.547 134 D HA 0.128 4.768 4.640 0.001 0.000 0.231 134 D C 0.135 176.417 176.300 -0.030 0.000 1.099 134 D CA -0.497 53.511 54.000 0.014 0.000 0.901 134 D CB 1.050 41.840 40.800 -0.016 0.000 1.478 134 D HN -0.217 nan 8.370 nan 0.000 0.471 135 F N 1.486 121.212 119.950 -0.374 0.000 2.154 135 F HA -0.120 4.407 4.527 0.001 0.000 0.301 135 F C 2.422 177.867 175.800 -0.592 0.000 1.087 135 F CA 1.161 58.809 58.000 -0.587 0.000 1.274 135 F CB -0.184 38.198 39.000 -1.029 0.000 1.009 135 F HN 0.307 nan 8.300 nan 0.000 0.485 136 K N 0.188 120.394 120.400 -0.323 0.000 2.365 136 K HA -0.095 4.225 4.320 0.001 0.000 0.199 136 K C 1.262 177.862 176.600 0.000 0.000 1.045 136 K CA 1.015 57.237 56.287 -0.107 0.000 0.962 136 K CB -0.178 32.315 32.500 -0.012 0.000 0.759 136 K HN 0.111 nan 8.250 nan 0.000 0.469 137 D N -0.285 120.109 120.400 -0.009 0.000 2.333 137 D HA 0.013 4.654 4.640 0.001 0.000 0.208 137 D C 1.585 177.979 176.300 0.157 0.000 0.984 137 D CA 0.469 54.523 54.000 0.090 0.000 0.873 137 D CB 0.138 40.979 40.800 0.070 0.000 0.935 137 D HN 0.227 nan 8.370 nan 0.000 0.521 138 I N 1.665 122.243 120.570 0.014 0.000 2.127 138 I HA -0.275 3.896 4.170 0.001 0.000 0.241 138 I C 2.539 178.744 176.117 0.146 0.000 1.075 138 I CA 1.298 62.602 61.300 0.008 0.000 1.334 138 I CB -0.270 37.596 38.000 -0.224 0.000 1.040 138 I HN -0.072 nan 8.210 nan 0.000 0.405 139 A N 0.646 123.514 122.820 0.080 0.000 1.972 139 A HA -0.114 4.207 4.320 0.001 0.000 0.219 139 A C 2.489 180.179 177.584 0.176 0.000 1.169 139 A CA 1.660 53.812 52.037 0.192 0.000 0.635 139 A CB -0.802 18.275 19.000 0.128 0.000 0.810 139 A HN 0.451 nan 8.150 nan 0.000 0.446 140 A N -1.194 121.689 122.820 0.104 0.000 2.070 140 A HA -0.096 4.225 4.320 0.001 0.000 0.220 140 A C 1.346 178.777 177.584 -0.255 0.000 1.159 140 A CA 1.589 53.588 52.037 -0.064 0.000 0.656 140 A CB -0.601 18.337 19.000 -0.104 0.000 0.800 140 A HN 0.673 nan 8.150 nan 0.000 0.453 141 H N -0.971 118.158 119.070 0.098 0.000 2.475 141 H HA 0.151 4.708 4.556 0.001 0.000 0.276 141 H C 1.531 176.928 175.328 0.116 0.000 1.126 141 H CA 0.287 56.387 56.048 0.086 0.000 1.023 141 H CB 0.336 30.137 29.762 0.064 0.000 1.669 141 H HN 0.670 nan 8.280 nan 0.000 0.573 142 K N -0.029 120.489 120.400 0.197 0.000 2.097 142 K HA -0.150 4.171 4.320 0.001 0.000 0.206 142 K C 0.509 177.083 176.600 -0.044 0.000 1.049 142 K CA 1.748 58.093 56.287 0.098 0.000 0.933 142 K CB 0.164 32.704 32.500 0.066 0.000 0.717 142 K HN 0.107 nan 8.250 nan 0.000 0.442 143 D N 1.572 121.967 120.400 -0.009 0.000 2.097 143 D HA -0.108 4.532 4.640 0.001 0.000 0.197 143 D C 1.801 178.104 176.300 0.004 0.000 0.984 143 D CA 1.194 55.181 54.000 -0.022 0.000 0.826 143 D CB -0.124 40.667 40.800 -0.014 0.000 0.973 143 D HN 0.420 nan 8.370 nan 0.000 0.460 144 E N -0.077 120.153 120.200 0.050 0.000 2.204 144 E HA -0.048 4.303 4.350 0.001 0.000 0.194 144 E C 1.786 178.425 176.600 0.064 0.000 0.989 144 E CA 0.375 56.815 56.400 0.066 0.000 0.824 144 E CB 0.063 29.831 29.700 0.114 0.000 0.756 144 E HN 0.267 nan 8.360 nan 0.000 0.477 145 L N 0.297 121.566 121.223 0.077 0.000 2.592 145 L HA 0.048 4.389 4.340 0.001 0.000 0.227 145 L C 0.323 177.204 176.870 0.019 0.000 1.127 145 L CA -0.120 54.772 54.840 0.086 0.000 0.884 145 L CB 0.123 42.287 42.059 0.175 0.000 1.065 145 L HN 0.054 nan 8.230 nan 0.000 0.457 146 D N 1.177 121.552 120.400 -0.041 0.000 2.837 146 D HA -0.197 4.444 4.640 0.001 0.000 0.230 146 D C 1.119 177.293 176.300 -0.209 0.000 1.152 146 D CA 0.904 54.852 54.000 -0.088 0.000 0.736 146 D CB -1.015 39.770 40.800 -0.025 0.000 1.084 146 D HN 0.550 nan 8.370 nan 0.000 0.429 147 G N 0.131 108.679 108.800 -0.419 0.000 2.305 147 G HA2 -0.348 3.613 3.960 0.001 0.000 0.287 147 G HA3 -0.348 3.613 3.960 0.001 0.000 0.287 147 G C 0.131 174.647 174.900 -0.639 0.000 1.036 147 G CA 0.965 45.505 45.100 -0.933 0.000 0.887 147 G HN 0.590 nan 8.290 nan 0.000 0.505 148 K N -0.768 119.491 120.400 -0.236 0.000 2.378 148 K HA 0.716 5.037 4.320 0.001 0.000 0.252 148 K C -0.203 176.493 176.600 0.159 0.000 0.931 148 K CA -0.872 55.380 56.287 -0.058 0.000 0.794 148 K CB 2.065 34.442 32.500 -0.205 0.000 1.181 148 K HN 0.167 nan 8.250 nan 0.000 0.425 149 I N 2.564 123.194 120.570 0.100 0.000 2.509 149 I HA 0.297 4.468 4.170 0.001 0.000 0.293 149 I C -1.073 175.013 176.117 -0.052 0.000 1.020 149 I CA -0.981 60.376 61.300 0.095 0.000 1.088 149 I CB 1.227 39.267 38.000 0.067 0.000 1.267 149 I HN 0.462 nan 8.210 nan 0.000 0.430 150 Y N 3.897 124.261 120.300 0.106 0.000 2.335 150 Y HA 0.569 5.119 4.550 0.001 0.000 0.339 150 Y C 0.815 176.793 175.900 0.131 0.000 0.987 150 Y CA -0.234 57.928 58.100 0.104 0.000 1.140 150 Y CB 1.582 40.089 38.460 0.077 0.000 1.173 150 Y HN 0.614 nan 8.280 nan 0.000 0.486 151 G N 2.873 111.803 108.800 0.217 0.000 2.828 151 G HA2 0.631 4.591 3.960 0.001 0.000 0.244 151 G HA3 0.631 4.591 3.960 0.001 0.000 0.244 151 G C -0.026 175.013 174.900 0.232 0.000 1.365 151 G CA -0.767 44.460 45.100 0.212 0.000 1.041 151 G HN 0.680 nan 8.290 nan 0.000 0.560 152 I N -2.938 117.762 120.570 0.218 0.000 4.608 152 I HA 0.547 4.718 4.170 0.001 0.000 0.200 152 I C 0.240 176.470 176.117 0.188 0.000 1.188 152 I CA -0.786 60.647 61.300 0.221 0.000 1.539 152 I CB 0.504 38.649 38.000 0.241 0.000 1.388 152 I HN 0.430 nan 8.210 nan 0.000 0.463 153 E N 1.922 122.246 120.200 0.208 0.000 2.398 153 E HA 0.266 4.617 4.350 0.001 0.000 0.263 153 E C -2.610 174.070 176.600 0.134 0.000 1.046 153 E CA -1.920 54.575 56.400 0.158 0.000 0.908 153 E CB -0.345 29.444 29.700 0.147 0.000 0.963 153 E HN 0.258 nan 8.360 nan 0.000 0.431 154 P HA 0.019 nan 4.420 nan 0.000 0.264 154 P C 0.697 178.046 177.300 0.082 0.000 1.179 154 P CA 1.834 64.981 63.100 0.078 0.000 0.763 154 P CB 0.266 31.999 31.700 0.054 0.000 0.806 155 G N 1.509 110.358 108.800 0.081 0.000 2.199 155 G HA2 -0.273 3.687 3.960 0.001 0.000 0.254 155 G HA3 -0.273 3.687 3.960 0.001 0.000 0.254 155 G C 0.493 175.465 174.900 0.120 0.000 0.982 155 G CA -0.184 44.967 45.100 0.085 0.000 0.632 155 G HN 0.728 nan 8.290 nan 0.000 0.529 156 N N 1.290 120.079 118.700 0.148 0.000 2.454 156 N HA 0.068 4.809 4.740 0.001 0.000 0.254 156 N C 1.634 177.233 175.510 0.148 0.000 1.228 156 N CA 0.600 53.764 53.050 0.190 0.000 0.900 156 N CB 0.478 39.084 38.487 0.199 0.000 1.089 156 N HN 0.381 nan 8.380 nan 0.000 0.449 157 D N 3.196 123.693 120.400 0.162 0.000 2.123 157 D HA -0.165 4.475 4.640 0.001 0.000 0.196 157 D C 1.687 178.014 176.300 0.045 0.000 0.992 157 D CA 1.502 55.568 54.000 0.109 0.000 0.833 157 D CB -0.933 39.956 40.800 0.149 0.000 0.954 157 D HN 0.703 nan 8.370 nan 0.000 0.455 158 G N 0.923 109.804 108.800 0.136 0.000 2.459 158 G HA2 -0.327 3.634 3.960 0.001 0.000 0.217 158 G HA3 -0.327 3.634 3.960 0.001 0.000 0.217 158 G C 1.628 176.613 174.900 0.143 0.000 1.183 158 G CA 0.890 46.061 45.100 0.118 0.000 0.776 158 G HN 0.347 nan 8.290 nan 0.000 0.552 159 N N 0.222 119.010 118.700 0.146 0.000 2.037 159 N HA -0.198 4.543 4.740 0.001 0.000 0.196 159 N C 2.313 177.869 175.510 0.078 0.000 1.034 159 N CA 1.262 54.384 53.050 0.119 0.000 0.861 159 N CB -0.223 38.333 38.487 0.114 0.000 1.039 159 N HN 0.277 nan 8.380 nan 0.000 0.427 160 R N 1.380 121.911 120.500 0.052 0.000 2.096 160 R HA -0.132 4.209 4.340 0.001 0.000 0.240 160 R C 2.287 178.580 176.300 -0.012 0.000 1.139 160 R CA 1.217 57.329 56.100 0.020 0.000 0.952 160 R CB -0.298 30.011 30.300 0.015 0.000 0.854 160 R HN 0.212 nan 8.270 nan 0.000 0.436 161 L N 0.282 121.461 121.223 -0.073 0.000 2.083 161 L HA -0.169 4.171 4.340 0.001 0.000 0.209 161 L C 2.427 179.310 176.870 0.022 0.000 1.083 161 L CA 1.168 55.928 54.840 -0.133 0.000 0.752 161 L CB -0.306 41.451 42.059 -0.504 0.000 0.899 161 L HN 0.274 nan 8.230 nan 0.000 0.433 162 I N -0.254 120.383 120.570 0.111 0.000 2.163 162 I HA -0.300 3.871 4.170 0.001 0.000 0.240 162 I C 2.414 178.576 176.117 0.074 0.000 1.081 162 I CA 1.447 62.829 61.300 0.138 0.000 1.353 162 I CB -0.291 37.789 38.000 0.133 0.000 1.054 162 I HN 0.123 nan 8.210 nan 0.000 0.407 163 I N 0.910 121.515 120.570 0.058 0.000 2.194 163 I HA -0.337 3.833 4.170 0.001 0.000 0.246 163 I C 2.071 178.206 176.117 0.030 0.000 1.093 163 I CA 1.468 62.793 61.300 0.043 0.000 1.355 163 I CB -0.535 37.488 38.000 0.038 0.000 1.046 163 I HN 0.255 nan 8.210 nan 0.000 0.413 164 D N 0.496 120.908 120.400 0.020 0.000 2.097 164 D HA -0.179 4.462 4.640 0.001 0.000 0.195 164 D C 2.327 178.631 176.300 0.006 0.000 0.989 164 D CA 1.375 55.377 54.000 0.004 0.000 0.827 164 D CB -0.193 40.599 40.800 -0.014 0.000 0.966 164 D HN 0.286 nan 8.370 nan 0.000 0.456 165 M N -0.028 119.588 119.600 0.027 0.000 2.080 165 M HA -0.155 4.326 4.480 0.001 0.000 0.260 165 M C 2.281 178.590 176.300 0.014 0.000 1.068 165 M CA 0.991 56.308 55.300 0.028 0.000 1.109 165 M CB -0.216 32.449 32.600 0.108 0.000 1.342 165 M HN -0.071 nan 8.290 nan 0.000 0.405 166 V N 0.413 120.343 119.914 0.027 0.000 2.295 166 V HA -0.259 3.862 4.120 0.001 0.000 0.246 166 V C 2.015 178.133 176.094 0.040 0.000 1.049 166 V CA 1.968 64.293 62.300 0.042 0.000 1.024 166 V CB -0.789 31.077 31.823 0.072 0.000 0.648 166 V HN 0.489 nan 8.190 nan 0.000 0.447 167 E N -0.220 119.997 120.200 0.028 0.000 2.153 167 E HA -0.189 4.161 4.350 0.001 0.000 0.194 167 E C 2.110 178.714 176.600 0.007 0.000 0.988 167 E CA 0.939 57.350 56.400 0.019 0.000 0.811 167 E CB -0.077 29.631 29.700 0.013 0.000 0.746 167 E HN 0.558 nan 8.360 nan 0.000 0.466 168 K N -0.812 119.585 120.400 -0.005 0.000 2.379 168 K HA 0.076 4.396 4.320 0.001 0.000 0.194 168 K C 0.938 177.523 176.600 -0.026 0.000 1.031 168 K CA 0.541 56.815 56.287 -0.022 0.000 1.037 168 K CB 0.909 33.385 32.500 -0.039 0.000 0.824 168 K HN 0.204 nan 8.250 nan 0.000 0.516 169 G N 2.468 111.260 108.800 -0.013 0.000 2.160 169 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 169 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 169 G C 0.062 174.933 174.900 -0.049 0.000 1.022 169 G CA 0.216 45.311 45.100 -0.008 0.000 0.741 169 G HN 0.230 nan 8.290 nan 0.000 0.508 170 T N 0.144 114.640 114.554 -0.096 0.000 2.928 170 T HA 0.335 4.685 4.350 0.001 0.000 0.305 170 T C 1.011 175.620 174.700 -0.153 0.000 1.035 170 T CA 0.869 62.817 62.100 -0.253 0.000 1.145 170 T CB -0.043 68.647 68.868 -0.296 0.000 0.963 170 T HN 0.929 nan 8.240 nan 0.000 0.545 171 F N 1.293 121.256 119.950 0.023 0.000 3.048 171 F HA -0.251 4.276 4.527 0.001 0.000 0.269 171 F C 1.105 176.899 175.800 -0.011 0.000 0.960 171 F CA 0.719 58.730 58.000 0.018 0.000 0.909 171 F CB -1.801 37.226 39.000 0.045 0.000 0.837 171 F HN 0.921 nan 8.300 nan 0.000 0.768 172 D N -0.168 120.290 120.400 0.097 0.000 2.781 172 D HA -0.260 4.380 4.640 0.001 0.000 0.221 172 D C 0.303 176.652 176.300 0.082 0.000 1.224 172 D CA 1.051 55.096 54.000 0.074 0.000 0.625 172 D CB -1.048 39.799 40.800 0.079 0.000 0.987 172 D HN 0.676 nan 8.370 nan 0.000 0.402 173 L N -1.107 120.133 121.223 0.029 0.000 2.627 173 L HA 0.067 4.408 4.340 0.001 0.000 0.232 173 L C 1.613 178.572 176.870 0.148 0.000 1.150 173 L CA -0.261 54.547 54.840 -0.054 0.000 0.917 173 L CB -0.148 41.776 42.059 -0.224 0.000 1.104 173 L HN -0.022 nan 8.230 nan 0.000 0.445 174 K N 0.609 121.090 120.400 0.134 0.000 2.524 174 K HA 0.101 4.422 4.320 0.001 0.000 0.279 174 K C 1.193 177.908 176.600 0.191 0.000 0.993 174 K CA 0.955 57.320 56.287 0.131 0.000 1.030 174 K CB 0.356 32.903 32.500 0.079 0.000 0.891 174 K HN 0.284 nan 8.250 nan 0.000 0.488 175 G N 2.835 111.723 108.800 0.147 0.000 2.176 175 G HA2 -0.272 3.689 3.960 0.001 0.000 0.253 175 G HA3 -0.272 3.689 3.960 0.001 0.000 0.253 175 G C -0.091 174.857 174.900 0.080 0.000 0.979 175 G CA -0.375 44.781 45.100 0.092 0.000 0.641 175 G HN 0.478 nan 8.290 nan 0.000 0.530 176 F N 1.295 121.244 119.950 -0.002 0.000 2.410 176 F HA 0.553 5.081 4.527 0.001 0.000 0.334 176 F C 0.899 176.682 175.800 -0.027 0.000 1.134 176 F CA -0.056 57.936 58.000 -0.013 0.000 1.227 176 F CB 0.981 39.977 39.000 -0.006 0.000 1.194 176 F HN 0.115 nan 8.300 nan 0.000 0.571 177 E N 1.540 121.789 120.200 0.083 0.000 2.171 177 E HA 0.435 4.786 4.350 0.001 0.000 0.271 177 E C -1.612 174.996 176.600 0.012 0.000 0.916 177 E CA -0.689 55.722 56.400 0.018 0.000 0.774 177 E CB 1.456 31.121 29.700 -0.059 0.000 1.128 177 E HN 0.350 nan 8.360 nan 0.000 0.403 178 V N 5.054 124.974 119.914 0.011 0.000 2.368 178 V HA 0.131 4.251 4.120 0.001 0.000 0.266 178 V C 0.018 176.073 176.094 -0.065 0.000 1.045 178 V CA -0.649 61.643 62.300 -0.013 0.000 0.899 178 V CB 1.078 32.920 31.823 0.031 0.000 1.006 178 V HN 0.473 nan 8.190 nan 0.000 0.470 179 V N 5.993 125.800 119.914 -0.177 0.000 2.389 179 V HA 0.247 4.368 4.120 0.001 0.000 0.264 179 V C 0.433 176.517 176.094 -0.016 0.000 1.049 179 V CA -0.368 61.825 62.300 -0.179 0.000 0.932 179 V CB 0.548 32.079 31.823 -0.487 0.000 1.011 179 V HN 0.893 nan 8.190 nan 0.000 0.475 180 E N 3.366 123.584 120.200 0.031 0.000 2.204 180 E HA 0.626 4.977 4.350 0.001 0.000 0.276 180 E C 0.223 176.879 176.600 0.094 0.000 0.974 180 E CA -0.129 56.318 56.400 0.078 0.000 0.815 180 E CB 1.991 31.732 29.700 0.068 0.000 1.119 180 E HN 0.798 nan 8.360 nan 0.000 0.393 181 S N 1.375 117.146 115.700 0.119 0.000 5.830 181 S HA 0.248 4.719 4.470 0.001 0.000 0.119 181 S C -0.042 174.630 174.600 0.121 0.000 1.116 181 S CA 0.155 58.421 58.200 0.111 0.000 1.371 181 S CB 0.451 63.723 63.200 0.120 0.000 2.079 181 S HN 0.628 nan 8.310 nan 0.000 0.649 182 S N -0.048 115.742 115.700 0.149 0.000 2.656 182 S HA 0.454 4.925 4.470 0.001 0.000 0.265 182 S C 0.333 175.064 174.600 0.218 0.000 1.132 182 S CA 0.104 58.410 58.200 0.177 0.000 0.819 182 S CB 0.996 64.279 63.200 0.139 0.000 1.119 182 S HN 0.590 nan 8.310 nan 0.000 0.476 183 E N 0.420 120.794 120.200 0.290 0.000 2.058 183 E HA -0.259 4.092 4.350 0.001 0.000 0.194 183 E C 1.489 178.210 176.600 0.203 0.000 0.997 183 E CA 1.925 58.529 56.400 0.340 0.000 0.801 183 E CB -0.294 29.699 29.700 0.489 0.000 0.746 183 E HN 0.592 nan 8.360 nan 0.000 0.450 184 Q N 0.054 119.961 119.800 0.178 0.000 2.050 184 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 184 Q C 2.171 178.215 176.000 0.073 0.000 0.980 184 Q CA 1.692 57.567 55.803 0.121 0.000 0.840 184 Q CB -0.796 28.007 28.738 0.109 0.000 0.898 184 Q HN 0.442 nan 8.270 nan 0.000 0.424 185 G N 0.322 109.170 108.800 0.080 0.000 2.418 185 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 185 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 185 G C 1.397 176.309 174.900 0.021 0.000 1.158 185 G CA 0.905 46.039 45.100 0.057 0.000 0.771 185 G HN 0.302 nan 8.290 nan 0.000 0.545 186 M N -0.062 119.566 119.600 0.047 0.000 2.086 186 M HA 0.023 4.503 4.480 0.001 0.000 0.261 186 M C 2.504 178.669 176.300 -0.226 0.000 1.067 186 M CA 1.387 56.676 55.300 -0.019 0.000 1.116 186 M CB -0.207 32.451 32.600 0.097 0.000 1.348 186 M HN 0.217 nan 8.290 nan 0.000 0.407 187 L N 0.060 121.175 121.223 -0.180 0.000 2.141 187 L HA -0.141 4.199 4.340 0.001 0.000 0.209 187 L C 2.760 179.511 176.870 -0.198 0.000 1.094 187 L CA 0.977 55.658 54.840 -0.266 0.000 0.763 187 L CB -0.924 41.085 42.059 -0.084 0.000 0.908 187 L HN 0.404 nan 8.230 nan 0.000 0.437 188 A N -0.314 122.444 122.820 -0.104 0.000 1.908 188 A HA -0.301 4.019 4.320 0.001 0.000 0.218 188 A C 2.221 179.707 177.584 -0.163 0.000 1.181 188 A CA 2.001 53.991 52.037 -0.079 0.000 0.627 188 A CB -0.510 18.468 19.000 -0.036 0.000 0.818 188 A HN 0.383 nan 8.150 nan 0.000 0.445 189 Q N -0.193 119.453 119.800 -0.256 0.000 2.119 189 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 189 Q C 1.874 177.580 176.000 -0.489 0.000 0.972 189 Q CA 1.852 57.422 55.803 -0.387 0.000 0.847 189 Q CB -0.595 27.785 28.738 -0.597 0.000 0.903 189 Q HN 0.356 nan 8.270 nan 0.000 0.433 190 V N 0.693 120.234 119.914 -0.622 0.000 2.287 190 V HA -0.305 3.815 4.120 0.001 0.000 0.248 190 V C 2.281 178.075 176.094 -0.501 0.000 1.053 190 V CA 1.907 63.728 62.300 -0.798 0.000 1.027 190 V CB -1.357 29.641 31.823 -1.376 0.000 0.646 190 V HN 0.508 nan 8.190 nan 0.000 0.447 191 A N -0.211 122.440 122.820 -0.283 0.000 1.933 191 A HA -0.232 4.088 4.320 0.001 0.000 0.218 191 A C 2.382 179.937 177.584 -0.049 0.000 1.175 191 A CA 1.871 53.922 52.037 0.023 0.000 0.628 191 A CB -0.490 18.589 19.000 0.131 0.000 0.814 191 A HN 0.526 nan 8.150 nan 0.000 0.444 192 R N -0.696 119.736 120.500 -0.114 0.000 2.092 192 R HA -0.020 4.321 4.340 0.001 0.000 0.231 192 R C 2.488 178.725 176.300 -0.105 0.000 1.119 192 R CA 1.062 57.105 56.100 -0.096 0.000 0.970 192 R CB -0.428 29.810 30.300 -0.104 0.000 0.864 192 R HN 0.512 nan 8.270 nan 0.000 0.440 193 A N 1.455 124.177 122.820 -0.164 0.000 1.902 193 A HA -0.170 4.150 4.320 0.001 0.000 0.217 193 A C 1.899 179.429 177.584 -0.091 0.000 1.181 193 A CA 1.254 53.207 52.037 -0.139 0.000 0.623 193 A CB -0.227 18.654 19.000 -0.199 0.000 0.818 193 A HN 0.164 nan 8.150 nan 0.000 0.443 194 E N -0.055 120.093 120.200 -0.086 0.000 2.085 194 E HA -0.228 4.123 4.350 0.001 0.000 0.194 194 E C 2.002 178.594 176.600 -0.014 0.000 0.994 194 E CA 1.718 58.102 56.400 -0.026 0.000 0.801 194 E CB -0.254 29.473 29.700 0.044 0.000 0.743 194 E HN 0.607 nan 8.360 nan 0.000 0.453 195 K N 1.265 121.654 120.400 -0.019 0.000 2.025 195 K HA -0.078 4.243 4.320 0.001 0.000 0.207 195 K C 2.099 178.688 176.600 -0.019 0.000 1.049 195 K CA 1.834 58.112 56.287 -0.015 0.000 0.933 195 K CB -0.431 32.059 32.500 -0.017 0.000 0.714 195 K HN 0.087 nan 8.250 nan 0.000 0.438 196 S N -1.262 114.422 115.700 -0.027 0.000 2.489 196 S HA 0.110 4.580 4.470 0.001 0.000 0.228 196 S C 1.355 175.944 174.600 -0.017 0.000 0.995 196 S CA 0.552 58.739 58.200 -0.022 0.000 0.934 196 S CB -0.399 62.786 63.200 -0.025 0.000 0.771 196 S HN 0.613 nan 8.310 nan 0.000 0.522 197 G N 1.012 109.800 108.800 -0.020 0.000 2.149 197 G HA2 -0.157 3.804 3.960 0.001 0.000 0.235 197 G HA3 -0.157 3.804 3.960 0.001 0.000 0.235 197 G C -0.549 174.342 174.900 -0.014 0.000 1.018 197 G CA 0.070 45.161 45.100 -0.015 0.000 0.728 197 G HN 0.547 nan 8.290 nan 0.000 0.508 198 D N 0.833 121.220 120.400 -0.022 0.000 2.229 198 D HA 0.479 5.119 4.640 0.001 0.000 0.249 198 D C -2.085 174.202 176.300 -0.022 0.000 1.027 198 D CA -1.113 52.878 54.000 -0.016 0.000 0.923 198 D CB 1.969 42.760 40.800 -0.016 0.000 1.174 198 D HN 0.144 nan 8.370 nan 0.000 0.443 199 P HA 0.330 nan 4.420 nan 0.000 0.274 199 P C -0.543 176.763 177.300 0.011 0.000 1.231 199 P CA -0.314 62.782 63.100 -0.008 0.000 0.790 199 P CB 1.464 33.161 31.700 -0.006 0.000 0.951 200 I N 0.919 121.503 120.570 0.023 0.000 2.827 200 I HA 0.362 4.533 4.170 0.001 0.000 0.298 200 I C -1.508 174.710 176.117 0.168 0.000 1.235 200 I CA -1.174 60.173 61.300 0.079 0.000 1.021 200 I CB 2.411 40.372 38.000 -0.064 0.000 1.259 200 I HN -0.027 nan 8.210 nan 0.000 0.427 201 V N 7.402 127.445 119.914 0.216 0.000 2.487 201 V HA 0.621 4.741 4.120 0.001 0.000 0.298 201 V C -0.656 175.579 176.094 0.235 0.000 1.028 201 V CA -0.396 61.967 62.300 0.104 0.000 0.860 201 V CB 1.308 33.114 31.823 -0.028 0.000 0.991 201 V HN 0.651 nan 8.190 nan 0.000 0.427 202 F N 2.433 122.324 119.950 -0.098 0.000 2.789 202 F HA 0.757 5.285 4.527 0.001 0.000 0.319 202 F C -1.359 174.383 175.800 -0.097 0.000 1.168 202 F CA -1.543 56.427 58.000 -0.050 0.000 0.934 202 F CB 1.497 40.448 39.000 -0.081 0.000 1.375 202 F HN 0.190 nan 8.300 nan 0.000 0.480 203 L N 2.005 123.299 121.223 0.118 0.000 2.278 203 L HA 0.590 4.931 4.340 0.001 0.000 0.287 203 L C 0.408 177.384 176.870 0.177 0.000 1.072 203 L CA -0.248 54.663 54.840 0.119 0.000 0.819 203 L CB 0.582 42.889 42.059 0.413 0.000 1.176 203 L HN 0.889 nan 8.230 nan 0.000 0.435 204 G N 2.743 111.499 108.800 -0.073 0.000 2.400 204 G HA2 0.624 4.584 3.960 0.001 0.000 0.333 204 G HA3 0.624 4.584 3.960 0.001 0.000 0.333 204 G C -1.774 173.447 174.900 0.535 0.000 1.143 204 G CA -0.410 44.645 45.100 -0.076 0.000 0.914 204 G HN 0.708 nan 8.290 nan 0.000 0.480 205 W N 0.211 121.682 121.300 0.284 0.000 3.213 205 W HA 0.725 5.385 4.660 0.001 0.000 0.318 205 W C -0.940 175.765 176.519 0.310 0.000 1.248 205 W CA -1.209 56.314 57.345 0.297 0.000 1.187 205 W CB 1.136 30.564 29.460 -0.053 0.000 1.403 205 W HN 0.497 nan 8.180 nan 0.000 0.556 206 E N 3.137 123.637 120.200 0.501 0.000 2.199 206 E HA 0.430 4.781 4.350 0.001 0.000 0.269 206 E C -2.387 174.508 176.600 0.493 0.000 0.899 206 E CA -2.140 54.486 56.400 0.376 0.000 0.772 206 E CB 2.610 32.424 29.700 0.191 0.000 1.155 206 E HN 0.108 nan 8.360 nan 0.000 0.408 207 P HA 0.242 nan 4.420 nan 0.000 0.282 207 P C -1.202 176.336 177.300 0.396 0.000 1.249 207 P CA -0.236 63.049 63.100 0.309 0.000 0.806 207 P CB 1.027 32.844 31.700 0.194 0.000 0.984 208 H N 1.478 120.621 119.070 0.121 0.000 3.139 208 H HA 0.212 4.769 4.556 0.001 0.000 0.325 208 H C -2.218 173.112 175.328 0.004 0.000 1.146 208 H CA -0.989 55.078 56.048 0.033 0.000 1.351 208 H CB 1.319 30.942 29.762 -0.231 0.000 2.005 208 H HN 0.080 nan 8.280 nan 0.000 0.517 209 P HA -0.222 nan 4.420 nan 0.000 0.219 209 P C 1.676 179.040 177.300 0.107 0.000 1.144 209 P CA 2.075 65.134 63.100 -0.068 0.000 0.806 209 P CB -0.085 31.511 31.700 -0.174 0.000 0.771 210 M N -2.286 117.546 119.600 0.388 0.000 2.267 210 M HA -0.168 4.313 4.480 0.001 0.000 0.263 210 M C 1.352 177.792 176.300 0.233 0.000 1.063 210 M CA 1.955 57.465 55.300 0.350 0.000 1.090 210 M CB -0.870 31.817 32.600 0.146 0.000 1.392 210 M HN -0.141 nan 8.290 nan 0.000 0.422 211 N N 1.036 119.831 118.700 0.159 0.000 2.396 211 N HA 0.000 4.741 4.740 0.001 0.000 0.180 211 N C 1.716 177.280 175.510 0.090 0.000 1.028 211 N CA 1.590 54.721 53.050 0.135 0.000 0.893 211 N CB -0.017 38.560 38.487 0.151 0.000 0.967 211 N HN 0.625 nan 8.380 nan 0.000 0.440 212 A N 0.736 123.589 122.820 0.054 0.000 2.085 212 A HA 0.132 4.453 4.320 0.001 0.000 0.208 212 A C 1.789 179.340 177.584 -0.055 0.000 1.191 212 A CA 0.244 52.285 52.037 0.006 0.000 0.799 212 A CB -0.182 18.815 19.000 -0.004 0.000 0.877 212 A HN 0.235 nan 8.150 nan 0.000 0.473 213 N N -1.597 117.040 118.700 -0.106 0.000 2.416 213 N HA 0.148 4.889 4.740 0.001 0.000 0.177 213 N C -0.712 174.450 175.510 -0.581 0.000 1.036 213 N CA 0.417 53.256 53.050 -0.351 0.000 0.901 213 N CB 0.154 38.369 38.487 -0.452 0.000 0.976 213 N HN 0.424 nan 8.380 nan 0.000 0.444 214 F N 0.174 120.103 119.950 -0.035 0.000 2.577 214 F HA 0.368 4.896 4.527 0.001 0.000 0.318 214 F C 0.142 175.924 175.800 -0.031 0.000 1.065 214 F CA -1.119 56.853 58.000 -0.047 0.000 0.929 214 F CB 1.477 40.434 39.000 -0.073 0.000 1.237 214 F HN -0.383 nan 8.300 nan 0.000 0.468 215 K N 4.107 124.609 120.400 0.170 0.000 2.257 215 K HA 0.466 4.786 4.320 0.001 0.000 0.270 215 K C -1.325 175.314 176.600 0.064 0.000 1.098 215 K CA 0.018 56.355 56.287 0.084 0.000 0.943 215 K CB -0.033 32.495 32.500 0.046 0.000 1.316 215 K HN 0.637 nan 8.250 nan 0.000 0.447 216 L N 1.801 123.042 121.223 0.030 0.000 2.322 216 L HA 0.516 4.857 4.340 0.001 0.000 0.269 216 L C 0.222 177.018 176.870 -0.122 0.000 1.012 216 L CA -0.976 53.828 54.840 -0.060 0.000 0.815 216 L CB 1.991 43.969 42.059 -0.135 0.000 1.295 216 L HN 0.297 nan 8.230 nan 0.000 0.438 217 T N 0.097 114.535 114.554 -0.193 0.000 2.815 217 T HA 0.432 4.783 4.350 0.001 0.000 0.289 217 T C -0.746 173.800 174.700 -0.257 0.000 1.000 217 T CA -0.394 61.613 62.100 -0.156 0.000 0.958 217 T CB 0.351 69.162 68.868 -0.095 0.000 0.944 217 T HN 0.132 nan 8.240 nan 0.000 0.442 218 Y N 2.544 122.741 120.300 -0.171 0.000 2.359 218 Y HA 0.332 4.882 4.550 0.001 0.000 0.330 218 Y C 0.746 176.667 175.900 0.035 0.000 1.143 218 Y CA -0.693 57.334 58.100 -0.123 0.000 1.318 218 Y CB 0.425 38.792 38.460 -0.155 0.000 1.234 218 Y HN 0.416 nan 8.280 nan 0.000 0.522 219 L N 3.674 125.034 121.223 0.228 0.000 2.326 219 L HA 0.322 4.662 4.340 0.001 0.000 0.278 219 L C 0.523 177.629 176.870 0.392 0.000 1.092 219 L CA -0.674 54.311 54.840 0.241 0.000 0.810 219 L CB 0.898 43.004 42.059 0.078 0.000 1.153 219 L HN 0.710 nan 8.230 nan 0.000 0.439 220 S N 0.747 116.603 115.700 0.261 0.000 2.634 220 S HA 0.524 4.994 4.470 0.001 0.000 0.261 220 S C 1.083 175.620 174.600 -0.106 0.000 1.271 220 S CA -0.018 58.166 58.200 -0.027 0.000 0.985 220 S CB 1.304 64.485 63.200 -0.032 0.000 0.968 220 S HN 1.070 nan 8.310 nan 0.000 0.568 221 G N -0.530 108.102 108.800 -0.279 0.000 2.162 221 G HA2 -0.153 3.808 3.960 0.001 0.000 0.260 221 G HA3 -0.153 3.808 3.960 0.001 0.000 0.260 221 G C 0.679 175.155 174.900 -0.708 0.000 0.976 221 G CA 0.209 45.101 45.100 -0.346 0.000 0.655 221 G HN 1.538 nan 8.290 nan 0.000 0.533 222 G N -0.325 107.805 108.800 -1.117 0.000 3.284 222 G HA2 0.392 4.353 3.960 0.001 0.000 0.236 222 G HA3 0.392 4.353 3.960 0.001 0.000 0.236 222 G C 0.886 175.474 174.900 -0.520 0.000 1.158 222 G CA 1.064 45.211 45.100 -1.589 0.000 0.774 222 G HN 0.365 nan 8.290 nan 0.000 0.545 223 D N 1.316 121.518 120.400 -0.330 0.000 2.149 223 D HA -0.122 4.519 4.640 0.001 0.000 0.194 223 D C 1.460 177.708 176.300 -0.086 0.000 1.001 223 D CA 1.196 55.098 54.000 -0.164 0.000 0.849 223 D CB 0.128 40.846 40.800 -0.138 0.000 0.939 223 D HN 0.192 nan 8.370 nan 0.000 0.449 224 D N -0.946 119.416 120.400 -0.064 0.000 2.355 224 D HA 0.017 4.658 4.640 0.001 0.000 0.218 224 D C 1.703 177.988 176.300 -0.026 0.000 1.004 224 D CA 0.184 54.165 54.000 -0.032 0.000 0.880 224 D CB 0.549 41.339 40.800 -0.017 0.000 0.911 224 D HN 0.169 nan 8.370 nan 0.000 0.528 225 V N -0.829 119.080 119.914 -0.009 0.000 2.870 225 V HA 0.080 4.200 4.120 0.001 0.000 0.232 225 V C 1.409 177.447 176.094 -0.093 0.000 1.161 225 V CA 0.379 62.679 62.300 0.000 0.000 1.204 225 V CB -0.251 31.692 31.823 0.200 0.000 1.003 225 V HN -0.042 nan 8.190 nan 0.000 0.499 226 F N 0.898 120.811 119.950 -0.060 0.000 2.714 226 F HA 0.591 5.118 4.527 0.001 0.000 0.294 226 F C 1.208 176.999 175.800 -0.016 0.000 1.120 226 F CA 0.843 58.823 58.000 -0.033 0.000 1.398 226 F CB 0.492 39.483 39.000 -0.015 0.000 1.120 226 F HN 0.364 nan 8.300 nan 0.000 0.589 227 G N 0.563 109.416 108.800 0.089 0.000 2.576 227 G HA2 -0.023 3.937 3.960 0.001 0.000 0.686 227 G HA3 -0.023 3.937 3.960 0.001 0.000 0.686 227 G C -3.037 171.859 174.900 -0.006 0.000 1.242 227 G CA -1.419 43.708 45.100 0.044 0.000 0.819 227 G HN -0.154 nan 8.290 nan 0.000 0.655 228 P HA 0.177 nan 4.420 nan 0.000 0.271 228 P C 0.181 177.439 177.300 -0.069 0.000 1.244 228 P CA 0.114 63.167 63.100 -0.080 0.000 0.793 228 P CB 0.259 31.926 31.700 -0.055 0.000 0.984 229 N N -0.716 117.899 118.700 -0.141 0.000 2.714 229 N HA -0.232 4.509 4.740 0.001 0.000 0.253 229 N C -0.539 174.998 175.510 0.044 0.000 1.024 229 N CA 0.829 53.832 53.050 -0.078 0.000 0.726 229 N CB -2.330 36.174 38.487 0.028 0.000 0.908 229 N HN 0.579 nan 8.380 nan 0.000 0.542 230 Y N -2.020 118.270 120.300 -0.017 0.000 3.389 230 Y HA -0.225 4.326 4.550 0.001 0.000 0.213 230 Y C 1.380 177.292 175.900 0.020 0.000 1.272 230 Y CA 1.438 59.531 58.100 -0.013 0.000 1.444 230 Y CB -1.862 36.555 38.460 -0.072 0.000 1.445 230 Y HN 0.634 nan 8.280 nan 0.000 0.583 231 G N -0.651 108.229 108.800 0.134 0.000 2.272 231 G HA2 -0.056 3.904 3.960 0.001 0.000 0.280 231 G HA3 -0.056 3.904 3.960 0.001 0.000 0.280 231 G C 0.666 175.699 174.900 0.221 0.000 1.067 231 G CA 0.262 45.490 45.100 0.212 0.000 0.902 231 G HN 1.507 nan 8.290 nan 0.000 0.500 232 G N -0.336 108.552 108.800 0.146 0.000 2.150 232 G HA2 0.552 4.513 3.960 0.001 0.000 0.250 232 G HA3 0.552 4.513 3.960 0.001 0.000 0.250 232 G C 0.489 175.476 174.900 0.146 0.000 1.179 232 G CA 0.945 46.119 45.100 0.124 0.000 0.934 232 G HN 1.798 nan 8.290 nan 0.000 0.453 233 A N 2.486 125.394 122.820 0.146 0.000 2.430 233 A HA 0.992 5.312 4.320 0.001 0.000 0.300 233 A C 0.209 177.771 177.584 -0.037 0.000 1.124 233 A CA -0.144 51.972 52.037 0.132 0.000 0.766 233 A CB 1.928 21.120 19.000 0.321 0.000 1.328 233 A HN 1.455 nan 8.150 nan 0.000 0.424 234 T N -1.675 112.839 114.554 -0.068 0.000 2.893 234 T HA 0.691 5.042 4.350 0.001 0.000 0.291 234 T C -0.810 173.679 174.700 -0.352 0.000 1.028 234 T CA -0.644 61.325 62.100 -0.219 0.000 0.995 234 T CB 1.228 70.028 68.868 -0.112 0.000 1.051 234 T HN 0.818 nan 8.240 nan 0.000 0.470 235 V N 3.032 122.604 119.914 -0.571 0.000 2.513 235 V HA 0.519 4.640 4.120 0.001 0.000 0.299 235 V C -0.306 175.509 176.094 -0.463 0.000 1.035 235 V CA -0.797 61.169 62.300 -0.556 0.000 0.889 235 V CB 1.198 32.581 31.823 -0.734 0.000 0.988 235 V HN 0.930 nan 8.190 nan 0.000 0.440 236 H N 1.383 120.364 119.070 -0.149 0.000 2.679 236 H HA 0.449 5.005 4.556 0.001 0.000 0.367 236 H C -0.665 174.615 175.328 -0.080 0.000 1.162 236 H CA -0.604 55.398 56.048 -0.076 0.000 1.181 236 H CB 2.453 32.205 29.762 -0.017 0.000 1.693 236 H HN 0.526 nan 8.280 nan 0.000 0.538 237 T N 3.315 117.901 114.554 0.053 0.000 2.771 237 T HA 0.178 4.529 4.350 0.001 0.000 0.291 237 T C 0.338 175.075 174.700 0.062 0.000 0.954 237 T CA -0.738 61.370 62.100 0.013 0.000 1.045 237 T CB 0.134 68.996 68.868 -0.010 0.000 0.917 237 T HN 0.388 nan 8.240 nan 0.000 0.484 238 N N 1.941 120.683 118.700 0.069 0.000 2.417 238 N HA 0.674 5.415 4.740 0.001 0.000 0.300 238 N C -0.559 174.963 175.510 0.020 0.000 1.102 238 N CA -0.639 52.473 53.050 0.105 0.000 0.886 238 N CB 1.963 40.584 38.487 0.223 0.000 1.203 238 N HN 0.491 nan 8.380 nan 0.000 0.496 239 V N -1.378 118.538 119.914 0.003 0.000 2.962 239 V HA 0.699 4.820 4.120 0.001 0.000 0.313 239 V C 0.218 176.284 176.094 -0.047 0.000 1.099 239 V CA -1.238 61.006 62.300 -0.094 0.000 0.971 239 V CB 1.929 33.714 31.823 -0.063 0.000 1.028 239 V HN 0.759 nan 8.190 nan 0.000 0.430 240 R N 3.376 123.806 120.500 -0.116 0.000 2.738 240 R HA 0.769 5.109 4.340 0.001 0.000 0.275 240 R C 0.820 177.151 176.300 0.052 0.000 1.121 240 R CA 0.350 56.429 56.100 -0.034 0.000 1.207 240 R CB -0.018 30.238 30.300 -0.074 0.000 1.141 240 R HN 2.381 nan 8.270 nan 0.000 0.571 241 A N -0.263 122.595 122.820 0.064 0.000 5.481 241 A HA -0.128 4.193 4.320 0.001 0.000 0.318 241 A C 1.348 178.982 177.584 0.083 0.000 1.837 241 A CA 2.425 54.509 52.037 0.079 0.000 0.717 241 A CB -2.213 16.844 19.000 0.095 0.000 1.349 241 A HN 2.131 nan 8.150 nan 0.000 0.388 242 G N -4.550 104.300 108.800 0.085 0.000 2.376 242 G HA2 -0.219 3.741 3.960 0.001 0.000 0.208 242 G HA3 -0.219 3.741 3.960 0.001 0.000 0.208 242 G C 1.024 175.984 174.900 0.100 0.000 1.032 242 G CA 1.421 46.569 45.100 0.080 0.000 0.641 242 G HN 2.019 nan 8.290 nan 0.000 0.503 243 Y N 2.877 123.172 120.300 -0.010 0.000 2.352 243 Y HA 0.005 4.557 4.550 0.003 0.000 0.292 243 Y C 3.074 178.964 175.900 -0.017 0.000 1.136 243 Y CA 2.618 60.705 58.100 -0.022 0.000 1.227 243 Y CB -0.252 38.183 38.460 -0.042 0.000 0.991 243 Y HN 0.355 nan 8.280 nan 0.000 0.545 244 T N -1.648 112.948 114.554 0.069 0.000 2.699 244 T HA -0.254 4.097 4.350 0.001 0.000 0.268 244 T C 1.753 176.423 174.700 -0.049 0.000 1.036 244 T CA 2.244 64.352 62.100 0.013 0.000 1.147 244 T CB -0.775 68.112 68.868 0.033 0.000 0.862 244 T HN 0.584 nan 8.240 nan 0.000 0.446 245 T N -0.972 113.550 114.554 -0.052 0.000 3.000 245 T HA 0.259 4.609 4.350 0.001 0.000 0.248 245 T C 1.750 176.396 174.700 -0.089 0.000 1.034 245 T CA 0.316 62.383 62.100 -0.054 0.000 1.060 245 T CB 0.105 68.959 68.868 -0.023 0.000 0.983 245 T HN 0.393 nan 8.240 nan 0.000 0.482 246 E N 0.311 120.436 120.200 -0.125 0.000 2.072 246 E HA -0.022 4.329 4.350 0.001 0.000 0.191 246 E C -0.093 176.368 176.600 -0.231 0.000 0.985 246 E CA 0.835 57.147 56.400 -0.146 0.000 0.801 246 E CB 0.151 29.781 29.700 -0.117 0.000 0.750 246 E HN 0.492 nan 8.360 nan 0.000 0.452 247 c N 2.040 120.383 118.600 -0.429 0.000 3.169 247 c HA 0.303 4.873 4.570 0.001 0.000 0.232 247 c C -1.651 172.255 174.090 -0.305 0.000 1.316 247 c CA -1.223 54.840 56.329 -0.444 0.000 1.545 247 c CB 0.643 42.642 42.510 -0.851 0.000 1.785 247 c HN 0.381 nan 8.230 nan 0.000 0.454 248 P HA -0.132 nan 4.420 nan 0.000 0.218 248 P C 1.179 178.454 177.300 -0.041 0.000 1.149 248 P CA 1.604 64.655 63.100 -0.082 0.000 0.817 248 P CB 0.442 32.115 31.700 -0.045 0.000 0.785 249 N N -0.030 118.664 118.700 -0.010 0.000 2.135 249 N HA -0.100 4.641 4.740 0.001 0.000 0.186 249 N C 1.729 177.248 175.510 0.014 0.000 1.027 249 N CA 0.999 54.076 53.050 0.045 0.000 0.849 249 N CB -0.880 37.688 38.487 0.135 0.000 1.002 249 N HN -0.192 nan 8.380 nan 0.000 0.425 250 V N 0.620 120.502 119.914 -0.053 0.000 2.332 250 V HA -0.213 3.907 4.120 0.001 0.000 0.248 250 V C 1.931 178.015 176.094 -0.017 0.000 1.055 250 V CA 2.187 64.416 62.300 -0.118 0.000 1.038 250 V CB -0.831 30.908 31.823 -0.139 0.000 0.651 250 V HN 0.419 nan 8.190 nan 0.000 0.450 251 D N -0.073 120.315 120.400 -0.020 0.000 2.149 251 D HA -0.220 4.421 4.640 0.001 0.000 0.198 251 D C 2.107 178.416 176.300 0.015 0.000 0.990 251 D CA 1.277 55.292 54.000 0.026 0.000 0.839 251 D CB -0.080 40.713 40.800 -0.011 0.000 0.948 251 D HN 0.235 nan 8.370 nan 0.000 0.460 252 K N -0.281 120.123 120.400 0.007 0.000 2.057 252 K HA -0.070 4.251 4.320 0.001 0.000 0.207 252 K C 1.965 178.576 176.600 0.019 0.000 1.049 252 K CA 0.663 56.960 56.287 0.017 0.000 0.931 252 K CB -0.622 31.894 32.500 0.026 0.000 0.714 252 K HN 0.198 nan 8.250 nan 0.000 0.440 253 L N 0.489 121.721 121.223 0.016 0.000 2.083 253 L HA -0.085 4.255 4.340 0.001 0.000 0.209 253 L C 1.693 178.538 176.870 -0.042 0.000 1.083 253 L CA 1.627 56.472 54.840 0.008 0.000 0.752 253 L CB -0.276 41.787 42.059 0.006 0.000 0.899 253 L HN 0.205 nan 8.230 nan 0.000 0.433 254 L N -1.258 119.947 121.223 -0.030 0.000 2.156 254 L HA -0.168 4.173 4.340 0.001 0.000 0.208 254 L C 2.546 179.379 176.870 -0.062 0.000 1.095 254 L CA 0.951 55.761 54.840 -0.050 0.000 0.770 254 L CB -0.590 41.468 42.059 -0.001 0.000 0.914 254 L HN 0.378 nan 8.230 nan 0.000 0.439 255 Q N -0.062 119.722 119.800 -0.027 0.000 2.167 255 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 255 Q C 1.699 177.682 176.000 -0.029 0.000 0.970 255 Q CA 1.196 56.988 55.803 -0.019 0.000 0.855 255 Q CB 0.034 28.774 28.738 0.004 0.000 0.911 255 Q HN 0.512 nan 8.270 nan 0.000 0.438 256 N N -0.108 118.578 118.700 -0.023 0.000 2.405 256 N HA -0.008 4.733 4.740 0.001 0.000 0.175 256 N C -0.039 175.443 175.510 -0.046 0.000 1.051 256 N CA 0.134 53.198 53.050 0.025 0.000 0.899 256 N CB 0.146 38.696 38.487 0.106 0.000 1.000 256 N HN 0.100 nan 8.380 nan 0.000 0.451 257 L N 2.273 123.328 121.223 -0.280 0.000 2.485 257 L HA 0.131 4.471 4.340 0.001 0.000 0.279 257 L C 0.011 176.398 176.870 -0.806 0.000 1.124 257 L CA -0.143 54.235 54.840 -0.770 0.000 0.888 257 L CB -0.430 41.188 42.059 -0.736 0.000 1.217 257 L HN 0.064 nan 8.230 nan 0.000 0.464 258 S N 3.795 119.071 115.700 -0.706 0.000 2.536 258 S HA 0.739 5.210 4.470 0.001 0.000 0.287 258 S C -0.468 173.885 174.600 -0.412 0.000 1.101 258 S CA -0.798 57.079 58.200 -0.538 0.000 0.950 258 S CB 1.024 64.139 63.200 -0.141 0.000 1.056 258 S HN 0.303 nan 8.310 nan 0.000 0.481 259 F N 1.354 121.308 119.950 0.008 0.000 2.452 259 F HA 0.803 5.331 4.527 0.002 0.000 0.353 259 F C 1.068 176.897 175.800 0.049 0.000 1.089 259 F CA -0.695 57.332 58.000 0.046 0.000 1.080 259 F CB 1.435 40.382 39.000 -0.090 0.000 1.399 259 F HN 0.846 nan 8.300 nan 0.000 0.492 260 S N -0.319 115.527 115.700 0.244 0.000 2.632 260 S HA 0.448 4.918 4.470 0.001 0.000 0.289 260 S C 0.061 174.712 174.600 0.085 0.000 1.115 260 S CA -0.703 57.580 58.200 0.137 0.000 0.889 260 S CB 1.560 64.846 63.200 0.144 0.000 1.116 260 S HN 0.448 nan 8.310 nan 0.000 0.486 261 L N 1.440 122.702 121.223 0.066 0.000 2.042 261 L HA -0.057 4.283 4.340 0.001 0.000 0.210 261 L C 2.900 179.802 176.870 0.054 0.000 1.076 261 L CA 1.990 56.865 54.840 0.057 0.000 0.749 261 L CB -1.183 40.911 42.059 0.058 0.000 0.893 261 L HN 0.971 nan 8.230 nan 0.000 0.432 262 Q N -1.333 118.511 119.800 0.073 0.000 2.049 262 Q HA -0.216 4.124 4.340 0.001 0.000 0.198 262 Q C 2.340 178.389 176.000 0.081 0.000 0.971 262 Q CA 1.455 57.314 55.803 0.094 0.000 0.833 262 Q CB -0.093 28.722 28.738 0.129 0.000 0.896 262 Q HN 0.454 nan 8.270 nan 0.000 0.434 263 M N 0.436 120.065 119.600 0.047 0.000 2.065 263 M HA -0.250 4.230 4.480 0.001 0.000 0.259 263 M C 1.571 177.637 176.300 -0.390 0.000 1.069 263 M CA 1.882 57.032 55.300 -0.249 0.000 1.110 263 M CB -0.129 32.282 32.600 -0.314 0.000 1.328 263 M HN 0.238 nan 8.290 nan 0.000 0.405 264 E N -0.087 119.987 120.200 -0.210 0.000 2.072 264 E HA -0.188 4.163 4.350 0.001 0.000 0.191 264 E C 1.775 178.305 176.600 -0.118 0.000 0.985 264 E CA 1.074 57.358 56.400 -0.194 0.000 0.801 264 E CB -0.229 29.402 29.700 -0.115 0.000 0.750 264 E HN 0.574 nan 8.360 nan 0.000 0.452 265 N N 1.089 119.761 118.700 -0.047 0.000 2.104 265 N HA -0.180 4.561 4.740 0.001 0.000 0.190 265 N C 1.618 177.113 175.510 -0.024 0.000 1.024 265 N CA 1.123 54.161 53.050 -0.019 0.000 0.853 265 N CB -0.087 38.414 38.487 0.023 0.000 1.008 265 N HN 0.304 nan 8.380 nan 0.000 0.424 266 E N 0.347 120.543 120.200 -0.008 0.000 2.047 266 E HA -0.071 4.280 4.350 0.001 0.000 0.191 266 E C 2.104 178.716 176.600 0.021 0.000 0.987 266 E CA 0.706 57.144 56.400 0.064 0.000 0.799 266 E CB -0.042 29.807 29.700 0.248 0.000 0.752 266 E HN 0.370 nan 8.360 nan 0.000 0.449 267 I N 0.684 121.188 120.570 -0.110 0.000 2.252 267 I HA -0.265 3.906 4.170 0.001 0.000 0.245 267 I C 2.541 178.618 176.117 -0.065 0.000 1.102 267 I CA 0.987 62.231 61.300 -0.094 0.000 1.385 267 I CB -0.242 37.631 38.000 -0.213 0.000 1.064 267 I HN 0.141 nan 8.210 nan 0.000 0.414 268 M N 0.555 120.103 119.600 -0.087 0.000 2.149 268 M HA -0.144 4.336 4.480 0.001 0.000 0.261 268 M C 2.393 178.644 176.300 -0.081 0.000 1.064 268 M CA 2.031 57.279 55.300 -0.087 0.000 1.102 268 M CB -0.849 31.680 32.600 -0.119 0.000 1.369 268 M HN 0.392 nan 8.290 nan 0.000 0.408 269 G N 0.659 109.424 108.800 -0.059 0.000 2.418 269 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 269 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 269 G C 1.580 176.470 174.900 -0.017 0.000 1.158 269 G CA 0.850 45.926 45.100 -0.039 0.000 0.771 269 G HN 0.405 nan 8.290 nan 0.000 0.545 270 K N -0.040 120.363 120.400 0.005 0.000 2.032 270 K HA -0.007 4.314 4.320 0.001 0.000 0.209 270 K C 2.448 179.051 176.600 0.005 0.000 1.048 270 K CA 1.180 57.477 56.287 0.018 0.000 0.927 270 K CB -0.276 32.250 32.500 0.043 0.000 0.712 270 K HN 0.335 nan 8.250 nan 0.000 0.441 271 I N 0.922 121.489 120.570 -0.005 0.000 2.142 271 I HA -0.286 3.885 4.170 0.001 0.000 0.240 271 I C 2.334 178.450 176.117 -0.002 0.000 1.078 271 I CA 1.297 62.595 61.300 -0.003 0.000 1.343 271 I CB -0.179 37.817 38.000 -0.007 0.000 1.046 271 I HN 0.120 nan 8.210 nan 0.000 0.405 272 L N 0.069 121.282 121.223 -0.017 0.000 2.084 272 L HA -0.091 4.250 4.340 0.001 0.000 0.202 272 L C 2.311 179.173 176.870 -0.013 0.000 1.074 272 L CA 1.086 55.920 54.840 -0.011 0.000 0.757 272 L CB -0.542 41.494 42.059 -0.038 0.000 0.918 272 L HN 0.283 nan 8.230 nan 0.000 0.444 273 N N -0.105 118.579 118.700 -0.027 0.000 2.171 273 N HA -0.132 4.608 4.740 0.001 0.000 0.184 273 N C 0.995 176.495 175.510 -0.017 0.000 1.021 273 N CA 1.210 54.242 53.050 -0.029 0.000 0.854 273 N CB -0.144 38.321 38.487 -0.036 0.000 0.994 273 N HN 0.272 nan 8.380 nan 0.000 0.426 274 D N -0.851 119.544 120.400 -0.009 0.000 2.369 274 D HA 0.178 4.819 4.640 0.001 0.000 0.211 274 D C 0.882 177.183 176.300 0.002 0.000 1.077 274 D CA 0.220 54.219 54.000 -0.002 0.000 0.842 274 D CB 0.195 40.998 40.800 0.004 0.000 0.947 274 D HN 0.262 nan 8.370 nan 0.000 0.509 275 G N 1.649 110.451 108.800 0.003 0.000 2.179 275 G HA2 -0.319 3.642 3.960 0.001 0.000 0.257 275 G HA3 -0.319 3.642 3.960 0.001 0.000 0.257 275 G C 0.093 174.998 174.900 0.009 0.000 1.010 275 G CA 0.110 45.214 45.100 0.007 0.000 0.736 275 G HN 0.334 nan 8.290 nan 0.000 0.513 276 E N 0.012 120.218 120.200 0.010 0.000 2.390 276 E HA 0.315 4.666 4.350 0.001 0.000 0.261 276 E C 0.231 176.837 176.600 0.011 0.000 1.076 276 E CA -0.353 56.055 56.400 0.013 0.000 0.905 276 E CB 0.613 30.324 29.700 0.019 0.000 0.984 276 E HN 0.366 nan 8.360 nan 0.000 0.427 277 D N 2.440 122.847 120.400 0.012 0.000 2.458 277 D HA -0.011 4.630 4.640 0.001 0.000 0.243 277 D C -1.792 174.512 176.300 0.006 0.000 1.146 277 D CA -1.273 52.731 54.000 0.008 0.000 0.877 277 D CB 0.983 41.788 40.800 0.009 0.000 1.176 277 D HN 0.052 nan 8.370 nan 0.000 0.461 278 P HA -0.174 nan 4.420 nan 0.000 0.216 278 P C 0.674 177.967 177.300 -0.012 0.000 1.153 278 P CA 1.291 64.381 63.100 -0.016 0.000 0.858 278 P CB 0.159 31.840 31.700 -0.033 0.000 0.789 279 E N -0.447 119.748 120.200 -0.009 0.000 2.106 279 E HA -0.148 4.202 4.350 0.001 0.000 0.192 279 E C 1.942 178.558 176.600 0.027 0.000 0.984 279 E CA 0.969 57.370 56.400 0.002 0.000 0.806 279 E CB -0.237 29.462 29.700 -0.001 0.000 0.750 279 E HN 0.295 nan 8.360 nan 0.000 0.458 280 K N 0.371 120.787 120.400 0.027 0.000 2.097 280 K HA -0.067 4.254 4.320 0.001 0.000 0.205 280 K C 2.152 178.785 176.600 0.055 0.000 1.050 280 K CA 0.965 57.275 56.287 0.038 0.000 0.938 280 K CB -0.043 32.475 32.500 0.029 0.000 0.718 280 K HN 0.027 nan 8.250 nan 0.000 0.442 281 A N 1.509 124.359 122.820 0.051 0.000 1.898 281 A HA -0.060 4.261 4.320 0.001 0.000 0.216 281 A C 2.358 180.012 177.584 0.117 0.000 1.181 281 A CA 1.662 53.743 52.037 0.073 0.000 0.620 281 A CB -0.551 18.476 19.000 0.044 0.000 0.819 281 A HN 0.310 nan 8.150 nan 0.000 0.442 282 A N -0.003 122.868 122.820 0.085 0.000 1.877 282 A HA 0.165 4.485 4.320 0.001 0.000 0.216 282 A C 2.513 180.218 177.584 0.201 0.000 1.186 282 A CA 2.097 54.206 52.037 0.120 0.000 0.620 282 A CB -1.049 17.979 19.000 0.046 0.000 0.822 282 A HN 1.031 nan 8.150 nan 0.000 0.443 283 A N -0.179 122.725 122.820 0.141 0.000 1.902 283 A HA 0.164 4.484 4.320 0.001 0.000 0.217 283 A C 2.504 180.172 177.584 0.139 0.000 1.181 283 A CA 2.116 54.233 52.037 0.135 0.000 0.623 283 A CB -1.008 18.045 19.000 0.088 0.000 0.818 283 A HN 1.048 nan 8.150 nan 0.000 0.443 284 A N -1.621 121.278 122.820 0.131 0.000 1.902 284 A HA -0.173 4.147 4.320 0.001 0.000 0.217 284 A C 2.014 179.674 177.584 0.127 0.000 1.181 284 A CA 1.513 53.613 52.037 0.105 0.000 0.623 284 A CB -0.945 18.110 19.000 0.092 0.000 0.818 284 A HN 0.833 nan 8.150 nan 0.000 0.443 285 W N 0.581 121.903 121.300 0.036 0.000 2.358 285 W HA -0.153 4.507 4.660 0.000 0.000 0.303 285 W C 1.778 178.326 176.519 0.049 0.000 1.208 285 W CA 1.891 59.262 57.345 0.043 0.000 1.274 285 W CB -0.195 29.300 29.460 0.058 0.000 1.138 285 W HN 0.267 nan 8.180 nan 0.000 0.515 286 L N 0.498 121.939 121.223 0.363 0.000 2.083 286 L HA -0.225 4.116 4.340 0.001 0.000 0.209 286 L C 2.441 179.299 176.870 -0.020 0.000 1.083 286 L CA 1.591 56.562 54.840 0.219 0.000 0.752 286 L CB -0.797 41.437 42.059 0.292 0.000 0.899 286 L HN -0.083 nan 8.230 nan 0.000 0.433 287 K N -0.449 119.946 120.400 -0.008 0.000 2.148 287 K HA -0.190 4.131 4.320 0.001 0.000 0.204 287 K C 1.558 178.084 176.600 -0.123 0.000 1.050 287 K CA 1.440 57.699 56.287 -0.047 0.000 0.942 287 K CB -0.112 32.381 32.500 -0.012 0.000 0.724 287 K HN 0.152 nan 8.250 nan 0.000 0.446 288 D N 0.366 120.648 120.400 -0.197 0.000 2.323 288 D HA -0.026 4.615 4.640 0.001 0.000 0.209 288 D C -0.069 175.990 176.300 -0.400 0.000 0.973 288 D CA 0.574 54.416 54.000 -0.262 0.000 0.874 288 D CB 0.255 40.899 40.800 -0.259 0.000 0.930 288 D HN 0.048 nan 8.370 nan 0.000 0.521 289 N N 0.622 118.986 118.700 -0.560 0.000 2.813 289 N HA 0.126 4.867 4.740 0.001 0.000 0.282 289 N C -2.178 173.098 175.510 -0.390 0.000 1.748 289 N CA -0.883 51.786 53.050 -0.634 0.000 0.860 289 N CB 1.897 39.585 38.487 -1.333 0.000 1.204 289 N HN 0.194 nan 8.380 nan 0.000 0.490 290 P HA -0.149 nan 4.420 nan 0.000 0.221 290 P C 1.300 178.510 177.300 -0.149 0.000 1.150 290 P CA 0.995 64.004 63.100 -0.152 0.000 0.800 290 P CB 0.662 32.296 31.700 -0.111 0.000 0.787 291 Q N 1.051 120.749 119.800 -0.170 0.000 2.119 291 Q HA -0.103 4.238 4.340 0.001 0.000 0.201 291 Q C 2.240 178.099 176.000 -0.236 0.000 0.972 291 Q CA 1.952 57.658 55.803 -0.162 0.000 0.847 291 Q CB -0.347 28.309 28.738 -0.137 0.000 0.903 291 Q HN 0.258 nan 8.270 nan 0.000 0.433 292 S N 0.153 115.671 115.700 -0.303 0.000 2.440 292 S HA -0.205 4.265 4.470 0.001 0.000 0.240 292 S C 1.732 175.778 174.600 -0.923 0.000 1.014 292 S CA 1.151 59.029 58.200 -0.537 0.000 0.980 292 S CB -0.428 62.549 63.200 -0.372 0.000 0.775 292 S HN 0.493 nan 8.310 nan 0.000 0.499 293 I N 1.528 121.806 120.570 -0.487 0.000 2.676 293 I HA -0.079 4.091 4.170 0.001 0.000 0.259 293 I C 2.431 178.471 176.117 -0.128 0.000 1.194 293 I CA 0.976 62.132 61.300 -0.240 0.000 1.473 293 I CB -0.067 37.924 38.000 -0.014 0.000 1.096 293 I HN 0.356 nan 8.210 nan 0.000 0.443 294 E N 0.714 120.810 120.200 -0.172 0.000 2.028 294 E HA -0.163 4.188 4.350 0.001 0.000 0.190 294 E C -0.703 175.867 176.600 -0.049 0.000 0.984 294 E CA 1.093 57.446 56.400 -0.078 0.000 0.800 294 E CB -1.084 28.568 29.700 -0.079 0.000 0.758 294 E HN 0.437 nan 8.360 nan 0.000 0.448 295 P HA -0.139 nan 4.420 nan 0.000 0.222 295 P C 0.469 177.850 177.300 0.134 0.000 1.147 295 P CA 0.892 63.977 63.100 -0.024 0.000 0.790 295 P CB -0.027 31.626 31.700 -0.078 0.000 0.780 296 W N -0.980 120.320 121.300 -0.000 0.000 2.518 296 W HA 0.172 4.832 4.660 -0.000 0.000 0.273 296 W C 1.510 178.034 176.519 0.008 0.000 1.247 296 W CA 0.527 57.867 57.345 -0.010 0.000 1.288 296 W CB -1.138 28.321 29.460 -0.002 0.000 1.107 296 W HN -0.029 nan 8.180 nan 0.000 0.586 297 L N 0.921 122.279 121.223 0.226 0.000 2.728 297 L HA 0.128 4.469 4.340 0.001 0.000 0.238 297 L C 0.974 177.903 176.870 0.099 0.000 1.143 297 L CA -0.049 54.883 54.840 0.153 0.000 0.937 297 L CB -0.417 41.726 42.059 0.140 0.000 1.225 297 L HN -0.259 nan 8.230 nan 0.000 0.507 298 S N 0.333 116.084 115.700 0.085 0.000 2.509 298 S HA 0.320 4.790 4.470 0.001 0.000 0.287 298 S C 1.353 175.986 174.600 0.055 0.000 1.248 298 S CA 0.183 58.418 58.200 0.057 0.000 1.089 298 S CB 0.733 63.960 63.200 0.045 0.000 0.900 298 S HN 0.527 nan 8.310 nan 0.000 0.496 299 G N 1.701 110.529 108.800 0.047 0.000 2.148 299 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 299 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 299 G C -0.007 174.925 174.900 0.052 0.000 0.981 299 G CA 0.040 45.166 45.100 0.043 0.000 0.670 299 G HN 1.105 nan 8.290 nan 0.000 0.528 300 V N 0.647 120.601 119.914 0.067 0.000 2.427 300 V HA 0.802 4.923 4.120 0.001 0.000 0.286 300 V C 0.726 176.874 176.094 0.089 0.000 1.034 300 V CA -0.123 62.227 62.300 0.083 0.000 0.893 300 V CB 1.372 33.255 31.823 0.101 0.000 0.982 300 V HN 0.981 nan 8.190 nan 0.000 0.452 301 A N 3.460 126.339 122.820 0.098 0.000 2.282 301 A HA 0.772 5.092 4.320 0.001 0.000 0.324 301 A C 0.273 177.934 177.584 0.127 0.000 1.119 301 A CA -0.406 51.685 52.037 0.090 0.000 0.880 301 A CB 1.289 20.327 19.000 0.064 0.000 1.294 301 A HN 0.687 nan 8.150 nan 0.000 0.493 302 T N -0.923 113.678 114.554 0.079 0.000 2.766 302 T HA 0.110 4.461 4.350 0.001 0.000 0.295 302 T C 1.456 176.125 174.700 -0.052 0.000 1.024 302 T CA 0.092 62.219 62.100 0.046 0.000 1.018 302 T CB 0.391 69.263 68.868 0.006 0.000 1.002 302 T HN 0.631 nan 8.240 nan 0.000 0.532 303 K N 0.480 120.685 120.400 -0.324 0.000 2.103 303 K HA -0.117 4.204 4.320 0.001 0.000 0.207 303 K C 0.810 177.262 176.600 -0.246 0.000 1.048 303 K CA 1.643 57.570 56.287 -0.601 0.000 0.930 303 K CB -0.036 31.863 32.500 -1.001 0.000 0.716 303 K HN 0.547 nan 8.250 nan 0.000 0.444 304 D N -0.874 119.431 120.400 -0.159 0.000 2.328 304 D HA 0.064 4.704 4.640 0.001 0.000 0.226 304 D C 0.712 176.984 176.300 -0.047 0.000 1.066 304 D CA 0.815 54.763 54.000 -0.088 0.000 0.861 304 D CB 0.701 41.459 40.800 -0.070 0.000 0.912 304 D HN 0.503 nan 8.370 nan 0.000 0.521 305 G N 0.475 109.254 108.800 -0.034 0.000 2.132 305 G HA2 -0.168 3.793 3.960 0.001 0.000 0.234 305 G HA3 -0.168 3.793 3.960 0.001 0.000 0.234 305 G C 0.680 175.580 174.900 0.001 0.000 0.989 305 G CA -0.077 45.019 45.100 -0.007 0.000 0.676 305 G HN 0.582 nan 8.290 nan 0.000 0.522 306 G N -1.024 107.777 108.800 0.001 0.000 2.557 306 G HA2 0.509 4.469 3.960 0.001 0.000 0.302 306 G HA3 0.509 4.469 3.960 0.001 0.000 0.302 306 G C -0.493 174.420 174.900 0.022 0.000 1.311 306 G CA 0.071 45.176 45.100 0.009 0.000 1.030 306 G HN 0.227 nan 8.290 nan 0.000 0.509 307 D N -0.160 120.254 120.400 0.024 0.000 2.382 307 D HA 0.121 4.762 4.640 0.001 0.000 0.259 307 D C 1.502 177.828 176.300 0.044 0.000 1.224 307 D CA 0.464 54.483 54.000 0.031 0.000 0.894 307 D CB 1.212 42.027 40.800 0.025 0.000 1.127 307 D HN 0.286 nan 8.370 nan 0.000 0.487 308 G N 4.370 113.206 108.800 0.059 0.000 2.414 308 G HA2 -0.210 3.750 3.960 0.001 0.000 0.215 308 G HA3 -0.210 3.750 3.960 0.001 0.000 0.215 308 G C 1.610 176.557 174.900 0.079 0.000 1.188 308 G CA 0.026 45.175 45.100 0.082 0.000 0.783 308 G HN 0.575 nan 8.290 nan 0.000 0.537 309 L N 0.610 121.873 121.223 0.067 0.000 2.042 309 L HA -0.121 4.220 4.340 0.001 0.000 0.210 309 L C 3.289 180.187 176.870 0.047 0.000 1.076 309 L CA 1.620 56.495 54.840 0.058 0.000 0.749 309 L CB -0.358 41.725 42.059 0.041 0.000 0.893 309 L HN 0.336 nan 8.230 nan 0.000 0.432 310 A N -0.475 122.368 122.820 0.038 0.000 1.902 310 A HA -0.173 4.148 4.320 0.001 0.000 0.217 310 A C 2.403 180.008 177.584 0.034 0.000 1.181 310 A CA 1.664 53.719 52.037 0.030 0.000 0.623 310 A CB -0.699 18.315 19.000 0.023 0.000 0.818 310 A HN 0.538 nan 8.150 nan 0.000 0.443 311 A N -0.712 122.134 122.820 0.043 0.000 1.930 311 A HA 0.075 4.396 4.320 0.001 0.000 0.217 311 A C 2.202 179.820 177.584 0.056 0.000 1.175 311 A CA 1.694 53.758 52.037 0.045 0.000 0.627 311 A CB -0.695 18.334 19.000 0.048 0.000 0.815 311 A HN 0.356 nan 8.150 nan 0.000 0.443 312 V N 1.408 121.364 119.914 0.069 0.000 2.323 312 V HA -0.239 3.882 4.120 0.001 0.000 0.244 312 V C 2.560 178.692 176.094 0.063 0.000 1.041 312 V CA 2.141 64.490 62.300 0.081 0.000 1.025 312 V CB -0.715 31.173 31.823 0.108 0.000 0.656 312 V HN 0.824 nan 8.190 nan 0.000 0.451 313 K N 1.472 121.901 120.400 0.048 0.000 2.209 313 K HA -0.066 4.254 4.320 0.001 0.000 0.204 313 K C 2.002 178.617 176.600 0.025 0.000 1.048 313 K CA 1.666 57.971 56.287 0.031 0.000 0.940 313 K CB -0.365 32.145 32.500 0.017 0.000 0.729 313 K HN 0.366 nan 8.250 nan 0.000 0.451 314 A N 1.673 124.510 122.820 0.028 0.000 1.898 314 A HA 0.169 4.490 4.320 0.001 0.000 0.214 314 A C 2.437 180.037 177.584 0.027 0.000 1.183 314 A CA 1.127 53.177 52.037 0.023 0.000 0.622 314 A CB -0.535 18.478 19.000 0.021 0.000 0.824 314 A HN 0.446 nan 8.150 nan 0.000 0.444 315 A N -0.458 122.384 122.820 0.036 0.000 2.015 315 A HA 0.105 4.426 4.320 0.001 0.000 0.219 315 A C 1.898 179.506 177.584 0.040 0.000 1.163 315 A CA 1.170 53.231 52.037 0.040 0.000 0.646 315 A CB -0.415 18.616 19.000 0.051 0.000 0.806 315 A HN 0.442 nan 8.150 nan 0.000 0.448 316 L N -1.132 120.116 121.223 0.042 0.000 2.592 316 L HA 0.272 4.612 4.340 0.001 0.000 0.227 316 L C 1.323 178.208 176.870 0.024 0.000 1.127 316 L CA 0.224 55.088 54.840 0.040 0.000 0.884 316 L CB -0.761 41.328 42.059 0.050 0.000 1.065 316 L HN 0.598 nan 8.230 nan 0.000 0.457 317 G N 0.000 108.811 108.800 0.019 0.000 5.446 317 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 317 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 317 G CA 0.000 45.106 45.100 0.010 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925