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 1ey3_1_A DATA FIRST_RESID 33 DATA SEQUENCE FQYIITEKKG KNSSVGLIQL NRPKALNALC NGLIEELNQA LETFEEDPAV DATA SEQUENCE GAIVLTGGEK AFAAGADIKE MQNRTFQDCY SGKFLSHWDH ITRIKKPVIA DATA SEQUENCE AVNGYALGGG CELAMMCDII YAGEKAQFGQ PEILLGTIPG AGGTQRLTRA DATA SEQUENCE VGKSLAMEMV LTGDRISAQD AKQAGLVSKI FPVETLVEEA IQCAEKIANN DATA SEQUENCE SKIIVAMAKE SVNAAFEMTL TEGNKLEKKL FYSTFATDDR REGMSAFVEK DATA SEQUENCE RKANFKDH 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 33 F HA 0.000 nan 4.527 nan 0.000 0.279 33 F C 0.000 175.743 175.800 -0.095 0.000 0.967 33 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 33 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 34 Q N 1.427 121.261 119.800 0.058 0.000 2.408 34 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 34 Q C -0.234 175.517 176.000 -0.415 0.000 0.919 34 Q CA 1.298 56.955 55.803 -0.244 0.000 0.932 34 Q CB 0.289 28.772 28.738 -0.425 0.000 1.058 34 Q HN 0.731 nan 8.270 nan 0.000 0.517 35 Y N -0.098 120.200 120.300 -0.004 0.000 2.448 35 Y HA 0.344 4.894 4.550 -0.000 0.000 0.257 35 Y C 0.685 176.523 175.900 -0.103 0.000 1.089 35 Y CA -0.716 57.349 58.100 -0.059 0.000 1.245 35 Y CB 0.891 39.298 38.460 -0.087 0.000 1.282 35 Y HN 0.159 nan 8.280 nan 0.000 0.529 36 I N -2.292 118.276 120.570 -0.003 0.000 3.322 36 I HA 0.717 4.887 4.170 -0.000 0.000 0.313 36 I C -1.111 175.007 176.117 0.001 0.000 1.129 36 I CA -1.454 59.795 61.300 -0.084 0.000 0.963 36 I CB 2.914 40.748 38.000 -0.277 0.000 1.273 36 I HN -0.248 nan 8.210 nan 0.000 0.473 37 I N 1.423 122.000 120.570 0.011 0.000 2.571 37 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 37 I C -0.591 175.589 176.117 0.106 0.000 1.115 37 I CA -0.405 60.949 61.300 0.089 0.000 1.045 37 I CB 2.377 40.415 38.000 0.063 0.000 1.238 37 I HN 0.767 nan 8.210 nan 0.000 0.424 38 T N 1.420 116.076 114.554 0.170 0.000 2.925 38 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 38 T C -0.518 174.321 174.700 0.232 0.000 1.021 38 T CA -0.704 61.524 62.100 0.213 0.000 1.042 38 T CB 2.489 71.439 68.868 0.136 0.000 1.037 38 T HN 0.625 nan 8.240 nan 0.000 0.481 39 E N 0.263 120.662 120.200 0.330 0.000 2.390 39 E HA 0.318 4.668 4.350 -0.000 0.000 0.280 39 E C -1.234 175.466 176.600 0.167 0.000 0.992 39 E CA -1.101 55.426 56.400 0.212 0.000 0.790 39 E CB 1.891 31.657 29.700 0.110 0.000 1.248 39 E HN 0.431 nan 8.360 nan 0.000 0.447 40 K N 2.030 122.488 120.400 0.097 0.000 2.213 40 K HA 0.339 4.659 4.320 -0.000 0.000 0.270 40 K C -0.094 176.495 176.600 -0.018 0.000 1.002 40 K CA -0.465 55.823 56.287 0.002 0.000 0.868 40 K CB 1.735 34.260 32.500 0.041 0.000 1.093 40 K HN 0.261 nan 8.250 nan 0.000 0.454 41 K N 0.447 120.812 120.400 -0.059 0.000 2.477 41 K HA 0.176 4.496 4.320 -0.000 0.000 0.208 41 K C 0.643 177.217 176.600 -0.044 0.000 1.117 41 K CA -0.136 56.127 56.287 -0.040 0.000 1.039 41 K CB 0.904 33.380 32.500 -0.039 0.000 0.937 41 K HN 0.826 nan 8.250 nan 0.000 0.570 42 G N 1.247 110.014 108.800 -0.056 0.000 2.744 42 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.257 42 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.257 42 G C 0.489 175.375 174.900 -0.025 0.000 1.244 42 G CA -0.081 44.993 45.100 -0.044 0.000 0.916 42 G HN 0.359 nan 8.290 nan 0.000 0.564 43 K N -1.183 119.207 120.400 -0.018 0.000 2.418 43 K HA 0.066 4.386 4.320 -0.000 0.000 0.195 43 K C 0.994 177.591 176.600 -0.005 0.000 1.035 43 K CA 0.880 57.161 56.287 -0.009 0.000 1.003 43 K CB 0.250 32.746 32.500 -0.005 0.000 0.793 43 K HN 0.300 nan 8.250 nan 0.000 0.494 44 N N 0.605 119.300 118.700 -0.007 0.000 2.241 44 N HA 0.053 4.793 4.740 -0.000 0.000 0.238 44 N C -0.972 174.535 175.510 -0.006 0.000 1.244 44 N CA 0.070 53.119 53.050 -0.002 0.000 0.880 44 N CB 0.711 39.200 38.487 0.004 0.000 1.179 44 N HN 0.139 nan 8.380 nan 0.000 0.513 45 S N -1.133 114.559 115.700 -0.014 0.000 3.586 45 S HA -0.177 4.293 4.470 -0.000 0.000 0.309 45 S C 0.896 175.473 174.600 -0.038 0.000 1.195 45 S CA 0.945 59.133 58.200 -0.020 0.000 0.895 45 S CB -2.302 60.898 63.200 -0.001 0.000 0.983 45 S HN 0.601 nan 8.310 nan 0.000 0.563 46 S N -1.319 114.354 115.700 -0.044 0.000 2.593 46 S HA 0.391 4.860 4.470 -0.000 0.000 0.217 46 S C 0.405 174.941 174.600 -0.107 0.000 0.966 46 S CA 0.021 58.188 58.200 -0.056 0.000 0.914 46 S CB 0.246 63.428 63.200 -0.030 0.000 0.776 46 S HN 0.408 nan 8.310 nan 0.000 0.523 47 V N 1.685 121.515 119.914 -0.140 0.000 2.409 47 V HA 0.713 4.833 4.120 -0.000 0.000 0.291 47 V C 0.554 176.436 176.094 -0.352 0.000 1.020 47 V CA -0.634 61.544 62.300 -0.204 0.000 0.848 47 V CB 1.243 32.982 31.823 -0.140 0.000 0.990 47 V HN 0.386 nan 8.190 nan 0.000 0.430 48 G N 4.098 112.527 108.800 -0.619 0.000 2.320 48 G HA2 0.561 4.521 3.960 -0.000 0.000 0.300 48 G HA3 0.561 4.521 3.960 -0.000 0.000 0.300 48 G C -1.081 173.441 174.900 -0.631 0.000 1.126 48 G CA -0.307 44.014 45.100 -1.298 0.000 0.896 48 G HN 0.569 nan 8.290 nan 0.000 0.436 49 L N 3.601 124.675 121.223 -0.248 0.000 2.296 49 L HA 0.696 5.036 4.340 -0.000 0.000 0.286 49 L C -0.566 176.420 176.870 0.194 0.000 1.023 49 L CA -0.748 54.093 54.840 0.001 0.000 0.812 49 L CB 1.248 43.312 42.059 0.008 0.000 1.223 49 L HN 0.426 nan 8.230 nan 0.000 0.421 50 I N 4.745 125.405 120.570 0.150 0.000 2.436 50 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 50 I C -0.696 175.440 176.117 0.033 0.000 1.010 50 I CA -0.529 60.842 61.300 0.119 0.000 1.098 50 I CB 1.879 39.932 38.000 0.089 0.000 1.266 50 I HN 0.606 nan 8.210 nan 0.000 0.434 51 Q N 6.864 126.666 119.800 0.005 0.000 2.327 51 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 51 Q C -1.322 174.635 176.000 -0.070 0.000 1.022 51 Q CA -0.764 55.026 55.803 -0.022 0.000 0.773 51 Q CB 1.733 30.476 28.738 0.009 0.000 1.251 51 Q HN 0.615 nan 8.270 nan 0.000 0.457 52 L N 3.646 124.789 121.223 -0.132 0.000 2.462 52 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 52 L C 0.294 177.115 176.870 -0.081 0.000 1.166 52 L CA 0.079 54.825 54.840 -0.157 0.000 0.880 52 L CB 0.049 41.944 42.059 -0.274 0.000 1.142 52 L HN 0.608 nan 8.230 nan 0.000 0.473 53 N N 3.605 122.287 118.700 -0.030 0.000 2.757 53 N HA 0.166 4.906 4.740 -0.000 0.000 0.296 53 N C -0.472 175.073 175.510 0.057 0.000 1.874 53 N CA -0.388 52.668 53.050 0.011 0.000 0.885 53 N CB 0.360 38.857 38.487 0.017 0.000 1.242 53 N HN 0.512 nan 8.380 nan 0.000 0.488 54 R N 1.815 122.345 120.500 0.050 0.000 2.629 54 R HA 0.369 4.709 4.340 -0.000 0.000 0.277 54 R C -1.972 174.356 176.300 0.047 0.000 1.637 54 R CA -1.481 54.675 56.100 0.093 0.000 1.663 54 R CB 0.666 31.040 30.300 0.123 0.000 1.228 54 R HN 0.161 nan 8.270 nan 0.000 0.632 55 P HA -0.214 nan 4.420 nan 0.000 0.216 55 P C 0.351 177.673 177.300 0.038 0.000 1.154 55 P CA 1.466 64.586 63.100 0.035 0.000 0.865 55 P CB 0.266 31.985 31.700 0.031 0.000 0.789 56 K N -0.519 119.906 120.400 0.042 0.000 2.063 56 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 56 K C 1.680 178.300 176.600 0.034 0.000 1.048 56 K CA 1.530 57.840 56.287 0.038 0.000 0.928 56 K CB -0.489 32.037 32.500 0.042 0.000 0.713 56 K HN 0.065 nan 8.250 nan 0.000 0.442 57 A N 0.980 123.819 122.820 0.032 0.000 2.684 57 A HA 0.187 4.507 4.320 -0.000 0.000 0.288 57 A C 0.008 177.599 177.584 0.012 0.000 1.337 57 A CA -0.339 51.709 52.037 0.019 0.000 0.946 57 A CB -0.047 18.961 19.000 0.014 0.000 1.093 57 A HN 0.242 nan 8.150 nan 0.000 0.543 58 L N -0.247 120.991 121.223 0.025 0.000 3.742 58 L HA -0.238 4.102 4.340 -0.000 0.000 0.431 58 L C 0.362 177.243 176.870 0.018 0.000 1.220 58 L CA 1.071 55.935 54.840 0.039 0.000 0.863 58 L CB -2.609 39.473 42.059 0.039 0.000 1.751 58 L HN 0.761 nan 8.230 nan 0.000 0.922 59 N N -2.786 115.911 118.700 -0.005 0.000 2.741 59 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 59 N C 0.737 176.208 175.510 -0.065 0.000 1.115 59 N CA 1.179 54.199 53.050 -0.052 0.000 0.724 59 N CB -0.770 37.661 38.487 -0.093 0.000 1.090 59 N HN 0.800 nan 8.380 nan 0.000 0.558 60 A N 0.447 123.245 122.820 -0.037 0.000 2.566 60 A HA 0.209 4.529 4.320 -0.000 0.000 0.245 60 A C 0.939 178.484 177.584 -0.065 0.000 1.056 60 A CA 0.175 52.196 52.037 -0.026 0.000 0.757 60 A CB 0.038 19.030 19.000 -0.013 0.000 0.979 60 A HN 0.337 nan 8.150 nan 0.000 0.508 61 L N 4.559 125.769 121.223 -0.022 0.000 2.448 61 L HA 0.127 4.467 4.340 -0.000 0.000 0.278 61 L C 0.797 177.657 176.870 -0.016 0.000 1.201 61 L CA -0.648 54.152 54.840 -0.067 0.000 1.036 61 L CB -1.107 40.929 42.059 -0.038 0.000 1.325 61 L HN 0.876 nan 8.230 nan 0.000 0.441 62 C N -0.318 118.897 119.300 -0.142 0.000 2.563 62 C HA 0.174 4.634 4.460 -0.000 0.000 0.358 62 C C 1.899 176.829 174.990 -0.100 0.000 1.336 62 C CA -0.673 58.285 59.018 -0.101 0.000 2.454 62 C CB 0.352 27.986 27.740 -0.176 0.000 2.448 62 C HN 0.867 nan 8.230 nan 0.000 0.670 63 N N 0.667 119.363 118.700 -0.006 0.000 2.094 63 N HA -0.072 4.668 4.740 -0.000 0.000 0.191 63 N C 1.951 177.446 175.510 -0.026 0.000 1.023 63 N CA 1.889 54.957 53.050 0.031 0.000 0.857 63 N CB -0.284 38.256 38.487 0.089 0.000 1.013 63 N HN 0.964 nan 8.380 nan 0.000 0.426 64 G N 0.707 109.469 108.800 -0.065 0.000 2.418 64 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 64 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 64 G C 1.325 176.165 174.900 -0.100 0.000 1.158 64 G CA 0.400 45.498 45.100 -0.003 0.000 0.771 64 G HN 0.217 nan 8.290 nan 0.000 0.545 65 L N 1.199 122.182 121.223 -0.401 0.000 2.017 65 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 65 L C 2.600 179.310 176.870 -0.266 0.000 1.073 65 L CA 1.314 55.929 54.840 -0.375 0.000 0.745 65 L CB -0.789 40.968 42.059 -0.502 0.000 0.894 65 L HN 0.114 nan 8.230 nan 0.000 0.432 66 I N -0.041 120.366 120.570 -0.270 0.000 2.264 66 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 66 I C 2.536 178.546 176.117 -0.178 0.000 1.111 66 I CA 1.015 62.135 61.300 -0.300 0.000 1.382 66 I CB -1.214 36.583 38.000 -0.338 0.000 1.060 66 I HN 0.344 nan 8.210 nan 0.000 0.418 67 E N 1.070 121.215 120.200 -0.092 0.000 2.049 67 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 67 E C 2.056 178.615 176.600 -0.067 0.000 1.007 67 E CA 1.430 57.807 56.400 -0.038 0.000 0.809 67 E CB -0.243 29.471 29.700 0.023 0.000 0.749 67 E HN 0.601 nan 8.360 nan 0.000 0.450 68 E N 0.559 120.695 120.200 -0.107 0.000 2.077 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 68 E C 2.274 178.624 176.600 -0.416 0.000 0.989 68 E CA 0.619 56.857 56.400 -0.270 0.000 0.800 68 E CB -0.276 29.163 29.700 -0.435 0.000 0.746 68 E HN 0.061 nan 8.360 nan 0.000 0.452 69 L N 2.323 123.338 121.223 -0.347 0.000 2.013 69 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 69 L C 1.636 178.350 176.870 -0.261 0.000 1.073 69 L CA 1.812 56.459 54.840 -0.321 0.000 0.753 69 L CB -0.579 41.297 42.059 -0.305 0.000 0.890 69 L HN 0.009 nan 8.230 nan 0.000 0.432 70 N N -0.643 117.932 118.700 -0.208 0.000 2.244 70 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 70 N C 1.832 177.248 175.510 -0.156 0.000 1.016 70 N CA 1.247 54.178 53.050 -0.198 0.000 0.866 70 N CB -0.186 38.313 38.487 0.019 0.000 0.980 70 N HN 0.599 nan 8.380 nan 0.000 0.430 71 Q N 0.476 120.225 119.800 -0.085 0.000 2.016 71 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 71 Q C 2.132 178.111 176.000 -0.036 0.000 0.978 71 Q CA 1.415 57.222 55.803 0.006 0.000 0.833 71 Q CB -0.144 28.694 28.738 0.166 0.000 0.895 71 Q HN 0.365 nan 8.270 nan 0.000 0.427 72 A N 0.976 123.727 122.820 -0.114 0.000 1.892 72 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 72 A C 2.083 179.514 177.584 -0.255 0.000 1.188 72 A CA 1.335 53.238 52.037 -0.224 0.000 0.631 72 A CB -0.868 17.948 19.000 -0.307 0.000 0.822 72 A HN 0.314 nan 8.150 nan 0.000 0.447 73 L N -0.902 120.222 121.223 -0.165 0.000 2.012 73 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 73 L C 2.761 179.583 176.870 -0.080 0.000 1.073 73 L CA 1.471 56.252 54.840 -0.098 0.000 0.748 73 L CB -0.579 41.349 42.059 -0.219 0.000 0.891 73 L HN 0.327 nan 8.230 nan 0.000 0.431 74 E N -0.050 120.076 120.200 -0.124 0.000 2.085 74 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 74 E C 2.270 178.861 176.600 -0.015 0.000 0.994 74 E CA 2.022 58.399 56.400 -0.039 0.000 0.801 74 E CB -0.444 29.262 29.700 0.010 0.000 0.743 74 E HN 0.613 nan 8.360 nan 0.000 0.453 75 T N -0.922 113.588 114.554 -0.074 0.000 2.708 75 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 75 T C 1.907 176.616 174.700 0.016 0.000 1.037 75 T CA 1.103 63.153 62.100 -0.084 0.000 1.146 75 T CB -0.555 68.189 68.868 -0.205 0.000 0.865 75 T HN -0.055 nan 8.240 nan 0.000 0.435 76 F N 2.279 122.232 119.950 0.006 0.000 2.216 76 F HA 0.159 4.686 4.527 0.000 0.000 0.300 76 F C 2.580 178.377 175.800 -0.005 0.000 1.085 76 F CA 0.758 58.757 58.000 -0.001 0.000 1.326 76 F CB -1.084 37.910 39.000 -0.010 0.000 1.027 76 F HN 0.276 nan 8.300 nan 0.000 0.497 77 E N 0.589 120.896 120.200 0.179 0.000 2.150 77 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 77 E C 1.830 178.478 176.600 0.080 0.000 0.985 77 E CA 1.543 58.002 56.400 0.099 0.000 0.814 77 E CB -0.245 29.492 29.700 0.063 0.000 0.752 77 E HN 0.420 nan 8.360 nan 0.000 0.466 78 E N 0.204 120.450 120.200 0.077 0.000 2.318 78 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 78 E C 0.046 176.684 176.600 0.063 0.000 0.998 78 E CA 0.275 56.709 56.400 0.057 0.000 0.859 78 E CB -0.038 29.686 29.700 0.040 0.000 0.812 78 E HN 0.222 nan 8.360 nan 0.000 0.492 79 D N 2.412 122.870 120.400 0.097 0.000 2.346 79 D HA -0.008 4.632 4.640 -0.000 0.000 0.260 79 D C -1.513 174.830 176.300 0.071 0.000 1.252 79 D CA -1.882 52.177 54.000 0.098 0.000 0.895 79 D CB 1.195 42.096 40.800 0.169 0.000 1.097 79 D HN -0.050 nan 8.370 nan 0.000 0.489 80 P HA -0.021 nan 4.420 nan 0.000 0.239 80 P C 0.579 177.899 177.300 0.033 0.000 1.184 80 P CA 0.289 63.411 63.100 0.037 0.000 0.760 80 P CB 0.366 32.084 31.700 0.030 0.000 0.884 81 A N -0.317 122.525 122.820 0.036 0.000 2.044 81 A HA 0.162 4.481 4.320 -0.000 0.000 0.213 81 A C 1.108 178.695 177.584 0.005 0.000 1.169 81 A CA 0.320 52.371 52.037 0.024 0.000 0.724 81 A CB -0.307 18.710 19.000 0.029 0.000 0.840 81 A HN 0.059 nan 8.150 nan 0.000 0.463 82 V N 0.503 120.419 119.914 0.004 0.000 2.461 82 V HA 0.454 4.574 4.120 -0.000 0.000 0.275 82 V C 1.410 177.480 176.094 -0.040 0.000 1.047 82 V CA 0.539 62.808 62.300 -0.051 0.000 0.955 82 V CB 1.106 32.879 31.823 -0.084 0.000 0.988 82 V HN 0.374 nan 8.190 nan 0.000 0.471 83 G N 3.156 111.922 108.800 -0.057 0.000 2.939 83 G HA2 0.589 4.549 3.960 -0.000 0.000 0.216 83 G HA3 0.589 4.549 3.960 -0.000 0.000 0.216 83 G C 0.269 175.135 174.900 -0.056 0.000 1.125 83 G CA 0.733 45.808 45.100 -0.041 0.000 0.766 83 G HN 0.989 nan 8.290 nan 0.000 0.541 84 A N -0.372 122.394 122.820 -0.091 0.000 2.612 84 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 84 A C -1.709 175.784 177.584 -0.152 0.000 1.075 84 A CA -0.573 51.407 52.037 -0.096 0.000 0.680 84 A CB 1.113 20.062 19.000 -0.085 0.000 1.279 84 A HN 0.112 nan 8.150 nan 0.000 0.411 85 I N 0.891 121.388 120.570 -0.122 0.000 2.509 85 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 85 I C -0.885 175.177 176.117 -0.092 0.000 1.020 85 I CA -1.094 60.122 61.300 -0.140 0.000 1.088 85 I CB 2.129 40.100 38.000 -0.049 0.000 1.267 85 I HN 0.330 nan 8.210 nan 0.000 0.430 86 V N 6.218 126.078 119.914 -0.090 0.000 2.459 86 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 86 V C -0.604 175.501 176.094 0.019 0.000 1.029 86 V CA -0.653 61.621 62.300 -0.043 0.000 0.874 86 V CB 2.068 33.859 31.823 -0.054 0.000 0.985 86 V HN 0.408 nan 8.190 nan 0.000 0.438 87 L N 4.915 126.178 121.223 0.067 0.000 2.333 87 L HA 0.890 5.230 4.340 -0.000 0.000 0.280 87 L C -0.293 176.724 176.870 0.245 0.000 1.004 87 L CA 0.678 55.593 54.840 0.124 0.000 0.820 87 L CB 1.892 44.038 42.059 0.145 0.000 1.247 87 L HN 0.802 nan 8.230 nan 0.000 0.416 88 T N 2.183 116.845 114.554 0.180 0.000 2.787 88 T HA 0.854 5.204 4.350 -0.000 0.000 0.297 88 T C -0.336 174.385 174.700 0.035 0.000 1.221 88 T CA 0.076 62.329 62.100 0.256 0.000 1.006 88 T CB 1.358 70.330 68.868 0.174 0.000 1.328 88 T HN 0.832 nan 8.240 nan 0.000 0.509 89 G N 0.026 108.868 108.800 0.069 0.000 3.302 89 G HA2 0.698 4.658 3.960 -0.000 0.000 0.170 89 G HA3 0.698 4.658 3.960 -0.000 0.000 0.170 89 G C 0.403 175.314 174.900 0.019 0.000 1.119 89 G CA 0.029 45.088 45.100 -0.068 0.000 0.826 89 G HN 0.986 nan 8.290 nan 0.000 0.646 90 G N -1.310 107.501 108.800 0.020 0.000 2.543 90 G HA2 0.406 4.366 3.960 -0.000 0.000 0.290 90 G HA3 0.406 4.366 3.960 -0.000 0.000 0.290 90 G C 0.511 175.440 174.900 0.048 0.000 1.310 90 G CA 0.393 45.512 45.100 0.032 0.000 1.025 90 G HN 0.537 nan 8.290 nan 0.000 0.502 91 E N -0.980 119.239 120.200 0.032 0.000 2.170 91 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 91 E C 2.025 178.624 176.600 -0.001 0.000 0.981 91 E CA 0.738 57.151 56.400 0.021 0.000 0.830 91 E CB 0.036 29.745 29.700 0.014 0.000 0.775 91 E HN 0.493 nan 8.360 nan 0.000 0.470 92 K N -0.394 120.009 120.400 0.005 0.000 2.314 92 K HA 0.157 4.477 4.320 -0.000 0.000 0.198 92 K C -0.453 176.149 176.600 0.004 0.000 1.045 92 K CA 0.681 56.957 56.287 -0.019 0.000 0.988 92 K CB 0.541 33.055 32.500 0.022 0.000 0.783 92 K HN 0.081 nan 8.250 nan 0.000 0.484 93 A N -0.054 122.808 122.820 0.070 0.000 2.540 93 A HA 0.335 4.655 4.320 -0.000 0.000 0.297 93 A C -0.614 177.052 177.584 0.137 0.000 1.056 93 A CA -0.755 51.368 52.037 0.142 0.000 0.700 93 A CB 0.473 19.595 19.000 0.203 0.000 1.280 93 A HN 0.203 nan 8.150 nan 0.000 0.398 94 F N 2.403 122.361 119.950 0.013 0.000 2.179 94 F HA 0.559 5.086 4.527 0.000 0.000 0.292 94 F C 0.796 176.605 175.800 0.014 0.000 1.089 94 F CA 1.288 59.289 58.000 0.001 0.000 1.295 94 F CB 0.239 39.225 39.000 -0.023 0.000 1.041 94 F HN 1.187 nan 8.300 nan 0.000 0.487 95 A N -0.689 122.196 122.820 0.109 0.000 2.562 95 A HA 0.597 4.917 4.320 -0.000 0.000 0.305 95 A C -0.079 177.572 177.584 0.111 0.000 1.059 95 A CA -0.157 51.889 52.037 0.014 0.000 0.835 95 A CB -0.310 18.635 19.000 -0.093 0.000 1.299 95 A HN 0.568 nan 8.150 nan 0.000 0.392 96 A N 1.089 123.942 122.820 0.055 0.000 2.259 96 A HA 0.580 4.900 4.320 -0.000 0.000 0.208 96 A C 1.492 179.094 177.584 0.030 0.000 1.201 96 A CA 1.516 53.564 52.037 0.019 0.000 0.824 96 A CB -0.761 18.213 19.000 -0.044 0.000 0.838 96 A HN 2.915 nan 8.150 nan 0.000 0.485 97 G N -2.122 106.726 108.800 0.080 0.000 2.373 97 G HA2 0.467 4.427 3.960 -0.000 0.000 0.634 97 G HA3 0.467 4.427 3.960 -0.000 0.000 0.634 97 G C -0.022 174.964 174.900 0.143 0.000 1.267 97 G CA -0.408 44.757 45.100 0.108 0.000 1.008 97 G HN 1.377 nan 8.290 nan 0.000 0.497 98 A N -0.615 122.289 122.820 0.140 0.000 2.296 98 A HA 0.576 4.896 4.320 -0.000 0.000 0.264 98 A C 0.418 178.048 177.584 0.077 0.000 1.097 98 A CA 0.536 52.682 52.037 0.182 0.000 0.811 98 A CB 0.345 19.368 19.000 0.038 0.000 1.072 98 A HN 0.845 nan 8.150 nan 0.000 0.495 99 D N 0.589 121.032 120.400 0.072 0.000 2.342 99 D HA 0.151 4.791 4.640 -0.000 0.000 0.260 99 D C 1.163 177.489 176.300 0.043 0.000 1.278 99 D CA 0.112 54.136 54.000 0.040 0.000 0.910 99 D CB 0.323 41.141 40.800 0.029 0.000 1.079 99 D HN 0.406 nan 8.370 nan 0.000 0.496 100 I N 3.538 124.125 120.570 0.028 0.000 2.286 100 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 100 I C 2.214 178.356 176.117 0.041 0.000 1.115 100 I CA 0.953 62.271 61.300 0.029 0.000 1.392 100 I CB -0.032 37.976 38.000 0.013 0.000 1.065 100 I HN 0.304 nan 8.210 nan 0.000 0.418 101 K N 0.653 121.074 120.400 0.036 0.000 2.211 101 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 101 K C 1.724 178.353 176.600 0.050 0.000 1.050 101 K CA 1.019 57.327 56.287 0.036 0.000 0.945 101 K CB -0.119 32.398 32.500 0.028 0.000 0.732 101 K HN 0.413 nan 8.250 nan 0.000 0.451 102 E N 0.559 120.802 120.200 0.071 0.000 2.358 102 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 102 E C 1.643 178.338 176.600 0.158 0.000 1.010 102 E CA 0.713 57.174 56.400 0.102 0.000 0.856 102 E CB 0.157 29.927 29.700 0.117 0.000 0.795 102 E HN 0.420 nan 8.360 nan 0.000 0.504 103 M N -1.549 118.154 119.600 0.172 0.000 2.313 103 M HA 0.205 4.685 4.480 -0.000 0.000 0.273 103 M C 1.873 178.235 176.300 0.104 0.000 1.049 103 M CA 0.063 55.517 55.300 0.256 0.000 1.004 103 M CB 0.374 33.236 32.600 0.437 0.000 1.461 103 M HN -0.169 nan 8.290 nan 0.000 0.514 104 Q N 2.952 122.787 119.800 0.058 0.000 2.077 104 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 104 Q C -0.066 175.933 176.000 -0.002 0.000 0.989 104 Q CA 1.977 57.797 55.803 0.027 0.000 0.853 104 Q CB -0.022 28.728 28.738 0.020 0.000 0.907 104 Q HN 0.684 nan 8.270 nan 0.000 0.418 105 N N 0.841 119.525 118.700 -0.027 0.000 3.040 105 N HA 0.195 4.935 4.740 -0.000 0.000 0.305 105 N C -1.428 174.012 175.510 -0.116 0.000 1.611 105 N CA -0.243 52.776 53.050 -0.052 0.000 1.049 105 N CB 0.690 39.155 38.487 -0.037 0.000 1.342 105 N HN 0.050 nan 8.380 nan 0.000 0.497 106 R N -0.031 120.373 120.500 -0.160 0.000 2.803 106 R HA 0.517 4.857 4.340 -0.000 0.000 0.276 106 R C -0.072 176.122 176.300 -0.176 0.000 0.978 106 R CA -0.540 55.373 56.100 -0.312 0.000 0.939 106 R CB 1.593 31.454 30.300 -0.732 0.000 1.179 106 R HN 0.275 nan 8.270 nan 0.000 0.472 107 T N -2.018 112.438 114.554 -0.163 0.000 2.948 107 T HA 0.263 4.613 4.350 -0.000 0.000 0.285 107 T C 1.035 175.760 174.700 0.042 0.000 1.019 107 T CA -0.711 61.374 62.100 -0.025 0.000 1.013 107 T CB 0.784 69.649 68.868 -0.006 0.000 1.117 107 T HN 0.470 nan 8.240 nan 0.000 0.533 108 F N 1.464 121.418 119.950 0.007 0.000 2.126 108 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 108 F C 2.363 178.228 175.800 0.108 0.000 1.096 108 F CA 1.485 59.524 58.000 0.065 0.000 1.255 108 F CB -0.589 38.431 39.000 0.034 0.000 0.997 108 F HN 0.564 nan 8.300 nan 0.000 0.479 109 Q N 0.154 119.934 119.800 -0.034 0.000 2.297 109 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 109 Q C 1.722 177.675 176.000 -0.078 0.000 0.962 109 Q CA 1.387 57.130 55.803 -0.101 0.000 0.879 109 Q CB -0.378 28.364 28.738 0.007 0.000 0.947 109 Q HN 0.359 nan 8.270 nan 0.000 0.462 110 D N -0.761 119.585 120.400 -0.090 0.000 2.218 110 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 110 D C 1.400 177.675 176.300 -0.041 0.000 0.976 110 D CA 0.690 54.612 54.000 -0.131 0.000 0.853 110 D CB -0.087 40.517 40.800 -0.326 0.000 0.939 110 D HN 0.297 nan 8.370 nan 0.000 0.481 111 C N -0.273 119.021 119.300 -0.010 0.000 2.453 111 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 111 C C 2.131 177.050 174.990 -0.119 0.000 1.262 111 C CA 0.145 59.186 59.018 0.038 0.000 1.718 111 C CB -1.174 26.553 27.740 -0.021 0.000 2.031 111 C HN 0.334 nan 8.230 nan 0.000 0.480 112 Y N 2.006 122.156 120.300 -0.249 0.000 2.502 112 Y HA -0.011 4.539 4.550 -0.000 0.000 0.295 112 Y C 2.540 178.372 175.900 -0.112 0.000 1.193 112 Y CA 0.704 58.688 58.100 -0.195 0.000 1.295 112 Y CB -0.483 37.816 38.460 -0.268 0.000 1.059 112 Y HN 0.463 nan 8.280 nan 0.000 0.514 113 S N -1.306 114.402 115.700 0.013 0.000 2.356 113 S HA 0.010 4.480 4.470 -0.000 0.000 0.223 113 S C 2.066 176.667 174.600 0.002 0.000 1.032 113 S CA 1.387 59.593 58.200 0.009 0.000 1.005 113 S CB -0.441 62.760 63.200 0.000 0.000 0.867 113 S HN 0.534 nan 8.310 nan 0.000 0.449 114 G N 0.422 109.212 108.800 -0.017 0.000 2.480 114 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.193 114 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.193 114 G C 0.188 175.066 174.900 -0.037 0.000 1.004 114 G CA -0.038 45.041 45.100 -0.035 0.000 0.696 114 G HN 0.500 nan 8.290 nan 0.000 0.478 115 K N 0.079 120.483 120.400 0.006 0.000 3.253 115 K HA 0.429 4.749 4.320 -0.000 0.000 0.174 115 K C -1.460 175.210 176.600 0.116 0.000 1.071 115 K CA -0.499 55.798 56.287 0.017 0.000 0.836 115 K CB 0.865 33.388 32.500 0.037 0.000 0.922 115 K HN 0.116 nan 8.250 nan 0.000 0.565 116 F N 1.499 121.395 119.950 -0.090 0.000 2.460 116 F HA 0.334 4.861 4.527 0.000 0.000 0.341 116 F C 0.248 175.994 175.800 -0.089 0.000 1.130 116 F CA -1.497 56.460 58.000 -0.072 0.000 0.962 116 F CB 0.552 39.505 39.000 -0.079 0.000 1.171 116 F HN 0.223 nan 8.300 nan 0.000 0.436 117 L N 4.304 125.309 121.223 -0.363 0.000 3.597 117 L HA -0.249 4.091 4.340 -0.000 0.000 0.440 117 L C 0.025 176.793 176.870 -0.170 0.000 1.277 117 L CA 0.757 55.360 54.840 -0.395 0.000 0.852 117 L CB -1.949 39.578 42.059 -0.888 0.000 1.708 117 L HN 0.680 nan 8.230 nan 0.000 0.885 118 S N -1.158 114.479 115.700 -0.105 0.000 2.646 118 S HA 0.605 5.075 4.470 -0.000 0.000 0.276 118 S C 0.838 175.318 174.600 -0.200 0.000 1.222 118 S CA -0.204 57.816 58.200 -0.301 0.000 1.014 118 S CB 1.472 64.309 63.200 -0.604 0.000 0.991 118 S HN 0.452 nan 8.310 nan 0.000 0.533 119 H N -1.773 117.360 119.070 0.106 0.000 2.862 119 H HA -0.138 4.418 4.556 -0.000 0.000 0.290 119 H C -0.345 175.058 175.328 0.124 0.000 1.211 119 H CA 0.980 57.081 56.048 0.089 0.000 1.140 119 H CB -2.083 27.708 29.762 0.049 0.000 1.341 119 H HN 0.819 nan 8.280 nan 0.000 0.392 120 W N 1.674 122.986 121.300 0.021 0.000 2.770 120 W HA 0.014 4.674 4.660 -0.000 0.000 0.256 120 W C 1.450 177.990 176.519 0.034 0.000 1.291 120 W CA 1.330 58.680 57.345 0.008 0.000 1.396 120 W CB 0.451 29.878 29.460 -0.054 0.000 1.114 120 W HN 0.335 nan 8.180 nan 0.000 0.637 121 D N -3.100 117.443 120.400 0.239 0.000 2.463 121 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 121 D C 1.372 177.777 176.300 0.174 0.000 1.174 121 D CA -0.010 54.093 54.000 0.172 0.000 0.829 121 D CB -1.572 39.306 40.800 0.130 0.000 0.993 121 D HN 0.309 nan 8.370 nan 0.000 0.497 122 H N 0.411 119.512 119.070 0.053 0.000 2.422 122 H HA -0.043 4.513 4.556 -0.000 0.000 0.298 122 H C 1.902 177.240 175.328 0.016 0.000 1.098 122 H CA 0.791 56.858 56.048 0.031 0.000 1.315 122 H CB 0.254 30.021 29.762 0.009 0.000 1.382 122 H HN 0.203 nan 8.280 nan 0.000 0.523 123 I N 1.260 121.883 120.570 0.089 0.000 2.423 123 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 123 I C 2.079 178.229 176.117 0.054 0.000 1.151 123 I CA 1.742 63.046 61.300 0.008 0.000 1.421 123 I CB -0.124 37.867 38.000 -0.014 0.000 1.079 123 I HN 0.451 nan 8.210 nan 0.000 0.431 124 T N -2.708 111.897 114.554 0.086 0.000 3.118 124 T HA -0.019 4.331 4.350 -0.000 0.000 0.260 124 T C 1.680 176.430 174.700 0.083 0.000 1.139 124 T CA 0.396 62.540 62.100 0.074 0.000 1.085 124 T CB -0.174 68.736 68.868 0.070 0.000 0.934 124 T HN 0.217 nan 8.240 nan 0.000 0.518 125 R N 0.200 120.771 120.500 0.119 0.000 2.265 125 R HA 0.398 4.738 4.340 -0.000 0.000 0.194 125 R C 0.358 176.721 176.300 0.105 0.000 0.931 125 R CA -0.181 55.992 56.100 0.122 0.000 1.032 125 R CB -0.088 30.313 30.300 0.169 0.000 0.980 125 R HN 0.364 nan 8.270 nan 0.000 0.497 126 I N 2.114 122.734 120.570 0.083 0.000 2.668 126 I HA -0.098 4.072 4.170 -0.000 0.000 0.285 126 I C 1.134 177.277 176.117 0.043 0.000 1.168 126 I CA 0.481 61.810 61.300 0.049 0.000 1.424 126 I CB 0.688 38.695 38.000 0.012 0.000 1.377 126 I HN 0.074 nan 8.210 nan 0.000 0.560 127 K N 5.065 125.490 120.400 0.041 0.000 2.228 127 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 127 K C 0.551 177.163 176.600 0.020 0.000 1.051 127 K CA 0.593 56.899 56.287 0.031 0.000 0.960 127 K CB 0.124 32.642 32.500 0.030 0.000 0.743 127 K HN 0.499 nan 8.250 nan 0.000 0.458 128 K N 1.595 122.005 120.400 0.017 0.000 2.202 128 K HA 0.156 4.476 4.320 -0.000 0.000 0.264 128 K C -2.513 174.086 176.600 -0.002 0.000 1.010 128 K CA -1.879 54.410 56.287 0.004 0.000 0.940 128 K CB 0.312 32.814 32.500 0.004 0.000 0.983 128 K HN -0.177 nan 8.250 nan 0.000 0.475 129 P HA -0.007 nan 4.420 nan 0.000 0.268 129 P C -1.125 176.158 177.300 -0.028 0.000 1.205 129 P CA -0.119 62.969 63.100 -0.020 0.000 0.771 129 P CB 0.595 32.276 31.700 -0.031 0.000 0.858 130 V N 4.698 124.598 119.914 -0.024 0.000 2.525 130 V HA 0.329 4.449 4.120 -0.000 0.000 0.299 130 V C -0.065 176.006 176.094 -0.039 0.000 1.034 130 V CA -0.469 61.816 62.300 -0.025 0.000 0.863 130 V CB 1.518 33.340 31.823 -0.001 0.000 0.999 130 V HN 0.311 nan 8.190 nan 0.000 0.423 131 I N 3.904 124.434 120.570 -0.066 0.000 2.359 131 I HA 0.715 4.885 4.170 -0.000 0.000 0.294 131 I C 0.577 176.665 176.117 -0.048 0.000 0.987 131 I CA -0.199 61.035 61.300 -0.110 0.000 1.225 131 I CB 1.810 39.677 38.000 -0.222 0.000 1.366 131 I HN 0.709 nan 8.210 nan 0.000 0.466 132 A N 5.176 127.976 122.820 -0.033 0.000 2.260 132 A HA 0.845 5.165 4.320 -0.000 0.000 0.314 132 A C -0.146 177.443 177.584 0.009 0.000 1.257 132 A CA -0.547 51.503 52.037 0.021 0.000 0.871 132 A CB 0.557 19.532 19.000 -0.041 0.000 1.166 132 A HN 0.794 nan 8.150 nan 0.000 0.522 133 A N 3.106 125.978 122.820 0.088 0.000 2.322 133 A HA 0.568 4.888 4.320 -0.000 0.000 0.327 133 A C -0.454 177.194 177.584 0.106 0.000 1.394 133 A CA -0.344 51.769 52.037 0.126 0.000 0.921 133 A CB 0.079 19.160 19.000 0.135 0.000 1.153 133 A HN 0.866 nan 8.150 nan 0.000 0.523 134 V N 4.399 124.314 119.914 0.002 0.000 2.333 134 V HA 0.273 4.393 4.120 -0.000 0.000 0.274 134 V C -0.181 175.908 176.094 -0.008 0.000 1.028 134 V CA -0.685 61.542 62.300 -0.121 0.000 0.851 134 V CB 0.865 32.482 31.823 -0.344 0.000 1.000 134 V HN 0.829 nan 8.190 nan 0.000 0.456 135 N N 3.211 121.945 118.700 0.057 0.000 2.361 135 N HA 0.663 5.403 4.740 -0.000 0.000 0.302 135 N C 0.518 176.012 175.510 -0.027 0.000 1.074 135 N CA 0.920 53.982 53.050 0.019 0.000 0.850 135 N CB 2.188 40.707 38.487 0.053 0.000 1.228 135 N HN 0.925 nan 8.380 nan 0.000 0.491 136 G N 1.274 110.004 108.800 -0.117 0.000 2.564 136 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 136 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 136 G C -0.716 174.048 174.900 -0.227 0.000 1.242 136 G CA -0.088 44.877 45.100 -0.224 0.000 0.951 136 G HN 0.511 nan 8.290 nan 0.000 0.564 137 Y N 1.091 121.357 120.300 -0.057 0.000 2.620 137 Y HA 0.392 4.942 4.550 -0.000 0.000 0.330 137 Y C 1.114 176.988 175.900 -0.044 0.000 1.186 137 Y CA 0.542 58.602 58.100 -0.068 0.000 1.467 137 Y CB 0.820 39.271 38.460 -0.015 0.000 1.262 137 Y HN 1.182 nan 8.280 nan 0.000 0.550 138 A N 6.022 128.872 122.820 0.050 0.000 2.984 138 A HA 0.633 4.953 4.320 -0.000 0.000 0.320 138 A C -1.159 176.480 177.584 0.092 0.000 1.142 138 A CA -0.567 51.499 52.037 0.048 0.000 0.772 138 A CB -0.265 18.539 19.000 -0.327 0.000 1.195 138 A HN 0.704 nan 8.150 nan 0.000 0.459 139 L N 1.239 122.540 121.223 0.130 0.000 2.333 139 L HA 0.792 5.132 4.340 -0.000 0.000 0.269 139 L C 1.412 178.343 176.870 0.102 0.000 1.010 139 L CA -0.198 54.700 54.840 0.096 0.000 0.818 139 L CB 1.602 43.676 42.059 0.025 0.000 1.306 139 L HN 0.928 nan 8.230 nan 0.000 0.430 140 G N 1.667 110.514 108.800 0.078 0.000 2.685 140 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.329 140 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.329 140 G C 0.965 175.923 174.900 0.097 0.000 1.271 140 G CA 0.623 45.755 45.100 0.053 0.000 1.003 140 G HN 1.037 nan 8.290 nan 0.000 0.549 141 G N 0.447 109.304 108.800 0.096 0.000 2.462 141 G HA2 0.170 4.130 3.960 -0.000 0.000 0.220 141 G HA3 0.170 4.130 3.960 -0.000 0.000 0.220 141 G C 1.768 176.913 174.900 0.408 0.000 1.121 141 G CA 1.923 47.173 45.100 0.250 0.000 0.758 141 G HN 1.645 nan 8.290 nan 0.000 0.559 142 G N -0.177 108.801 108.800 0.296 0.000 2.394 142 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.214 142 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.214 142 G C 1.942 177.073 174.900 0.385 0.000 1.176 142 G CA 1.242 46.552 45.100 0.349 0.000 0.786 142 G HN 0.478 nan 8.290 nan 0.000 0.533 143 C N 0.654 120.118 119.300 0.273 0.000 2.429 143 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 143 C C 2.764 177.885 174.990 0.219 0.000 1.262 143 C CA 1.538 60.713 59.018 0.262 0.000 1.733 143 C CB -0.894 26.989 27.740 0.238 0.000 2.010 143 C HN 0.602 nan 8.230 nan 0.000 0.483 144 E N -0.063 120.260 120.200 0.206 0.000 2.150 144 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 144 E C 1.911 178.643 176.600 0.221 0.000 0.985 144 E CA 1.130 57.637 56.400 0.178 0.000 0.814 144 E CB -0.250 29.545 29.700 0.158 0.000 0.752 144 E HN 0.596 nan 8.360 nan 0.000 0.466 145 L N 0.805 122.210 121.223 0.302 0.000 2.056 145 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 145 L C 2.173 179.181 176.870 0.231 0.000 1.078 145 L CA 1.816 56.813 54.840 0.262 0.000 0.749 145 L CB -0.555 41.658 42.059 0.257 0.000 0.901 145 L HN 0.025 nan 8.230 nan 0.000 0.433 146 A N -0.665 122.296 122.820 0.236 0.000 1.902 146 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 146 A C 2.250 179.863 177.584 0.048 0.000 1.181 146 A CA 2.113 54.190 52.037 0.067 0.000 0.623 146 A CB -0.586 18.369 19.000 -0.075 0.000 0.818 146 A HN 0.524 nan 8.150 nan 0.000 0.443 147 M N -1.299 118.335 119.600 0.056 0.000 2.460 147 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 147 M C 2.089 178.389 176.300 0.001 0.000 1.071 147 M CA 1.049 56.350 55.300 0.002 0.000 1.096 147 M CB -0.325 32.268 32.600 -0.013 0.000 1.408 147 M HN 0.408 nan 8.290 nan 0.000 0.463 148 M N -0.824 118.801 119.600 0.043 0.000 2.419 148 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 148 M C 0.807 177.126 176.300 0.031 0.000 1.082 148 M CA 0.235 55.559 55.300 0.040 0.000 1.119 148 M CB -0.144 32.501 32.600 0.074 0.000 1.398 148 M HN 0.269 nan 8.290 nan 0.000 0.453 149 C N 1.223 120.544 119.300 0.035 0.000 2.649 149 C HA 0.001 4.461 4.460 -0.000 0.000 0.377 149 C C 1.741 176.737 174.990 0.010 0.000 1.321 149 C CA -0.819 58.213 59.018 0.024 0.000 2.368 149 C CB 0.342 28.099 27.740 0.028 0.000 2.597 149 C HN 0.501 nan 8.230 nan 0.000 0.678 150 D N 0.168 120.572 120.400 0.006 0.000 2.162 150 D HA 0.112 4.752 4.640 -0.000 0.000 0.203 150 D C 0.313 176.616 176.300 0.005 0.000 0.967 150 D CA 1.440 55.447 54.000 0.012 0.000 0.840 150 D CB 0.212 41.018 40.800 0.010 0.000 0.972 150 D HN 0.490 nan 8.370 nan 0.000 0.482 151 I N 0.635 121.193 120.570 -0.021 0.000 2.647 151 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 151 I C -0.723 175.376 176.117 -0.029 0.000 1.078 151 I CA -0.735 60.550 61.300 -0.024 0.000 1.048 151 I CB 3.024 40.977 38.000 -0.078 0.000 1.239 151 I HN -0.323 nan 8.210 nan 0.000 0.421 152 I N 4.921 125.516 120.570 0.041 0.000 2.466 152 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 152 I C -1.393 174.905 176.117 0.302 0.000 1.026 152 I CA -0.752 60.597 61.300 0.081 0.000 1.078 152 I CB 1.750 39.762 38.000 0.020 0.000 1.249 152 I HN 0.328 nan 8.210 nan 0.000 0.429 153 Y N 4.135 124.474 120.300 0.064 0.000 2.352 153 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 153 Y C 0.249 176.225 175.900 0.126 0.000 0.992 153 Y CA -1.529 56.648 58.100 0.127 0.000 1.100 153 Y CB 2.112 40.696 38.460 0.207 0.000 1.192 153 Y HN 0.564 nan 8.280 nan 0.000 0.458 154 A N 1.925 124.891 122.820 0.243 0.000 2.355 154 A HA 0.794 5.114 4.320 -0.000 0.000 0.324 154 A C 0.205 177.874 177.584 0.141 0.000 1.117 154 A CA -0.329 51.831 52.037 0.204 0.000 0.785 154 A CB 0.804 19.975 19.000 0.285 0.000 1.254 154 A HN 0.843 nan 8.150 nan 0.000 0.453 155 G N -0.235 108.629 108.800 0.106 0.000 2.507 155 G HA2 0.418 4.378 3.960 -0.000 0.000 0.271 155 G HA3 0.418 4.378 3.960 -0.000 0.000 0.271 155 G C 0.340 175.265 174.900 0.041 0.000 1.189 155 G CA -0.252 44.898 45.100 0.083 0.000 0.859 155 G HN 0.833 nan 8.290 nan 0.000 0.542 156 E N 0.180 120.398 120.200 0.029 0.000 2.219 156 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 156 E C 1.321 177.917 176.600 -0.007 0.000 0.998 156 E CA 0.875 57.278 56.400 0.006 0.000 0.818 156 E CB 0.102 29.804 29.700 0.003 0.000 0.741 156 E HN 0.369 nan 8.360 nan 0.000 0.477 157 K N 0.001 120.388 120.400 -0.023 0.000 2.397 157 K HA 0.263 4.583 4.320 -0.000 0.000 0.202 157 K C 0.200 176.737 176.600 -0.104 0.000 1.022 157 K CA -0.088 56.163 56.287 -0.060 0.000 1.141 157 K CB 0.982 33.437 32.500 -0.074 0.000 0.857 157 K HN -0.029 nan 8.250 nan 0.000 0.514 158 A N 1.571 124.342 122.820 -0.082 0.000 2.425 158 A HA 0.160 4.480 4.320 -0.000 0.000 0.242 158 A C -0.202 177.274 177.584 -0.180 0.000 1.077 158 A CA 0.259 52.189 52.037 -0.177 0.000 0.781 158 A CB 0.370 19.273 19.000 -0.162 0.000 1.020 158 A HN 0.271 nan 8.150 nan 0.000 0.494 159 Q N -0.121 119.484 119.800 -0.325 0.000 2.305 159 Q HA 0.544 4.884 4.340 -0.000 0.000 0.271 159 Q C -1.898 173.922 176.000 -0.300 0.000 1.046 159 Q CA -0.192 55.521 55.803 -0.150 0.000 0.798 159 Q CB 2.135 30.862 28.738 -0.018 0.000 1.286 159 Q HN 0.663 nan 8.270 nan 0.000 0.435 160 F N 0.133 120.118 119.950 0.059 0.000 2.522 160 F HA 0.881 5.408 4.527 0.000 0.000 0.324 160 F C 0.749 176.583 175.800 0.057 0.000 1.077 160 F CA -0.522 57.510 58.000 0.053 0.000 0.944 160 F CB 2.414 41.423 39.000 0.015 0.000 1.175 160 F HN 0.565 nan 8.300 nan 0.000 0.468 161 G N 1.153 110.088 108.800 0.225 0.000 2.547 161 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 161 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 161 G C -2.146 172.815 174.900 0.102 0.000 1.471 161 G CA -0.790 44.393 45.100 0.138 0.000 0.798 161 G HN 0.298 nan 8.290 nan 0.000 0.504 162 Q N 0.871 120.710 119.800 0.066 0.000 2.798 162 Q HA 0.268 4.608 4.340 -0.000 0.000 0.250 162 Q C -2.181 173.832 176.000 0.022 0.000 1.006 162 Q CA -1.570 54.258 55.803 0.041 0.000 0.759 162 Q CB 2.729 31.485 28.738 0.031 0.000 1.201 162 Q HN 0.480 nan 8.270 nan 0.000 0.486 163 P HA 0.039 nan 4.420 nan 0.000 0.255 163 P C 0.376 177.672 177.300 -0.006 0.000 1.301 163 P CA 0.201 63.302 63.100 0.002 0.000 0.817 163 P CB 0.700 32.395 31.700 -0.008 0.000 1.259 164 E N 0.484 120.679 120.200 -0.010 0.000 2.114 164 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 164 E C 1.758 178.352 176.600 -0.011 0.000 1.008 164 E CA 1.047 57.437 56.400 -0.017 0.000 0.810 164 E CB -1.097 28.586 29.700 -0.028 0.000 0.739 164 E HN 0.184 nan 8.360 nan 0.000 0.456 165 I N 0.330 120.896 120.570 -0.006 0.000 2.315 165 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 165 I C 1.627 177.742 176.117 -0.002 0.000 1.125 165 I CA 1.303 62.602 61.300 -0.003 0.000 1.392 165 I CB -0.027 37.972 38.000 -0.001 0.000 1.065 165 I HN 0.110 nan 8.210 nan 0.000 0.424 166 L N -0.717 120.503 121.223 -0.004 0.000 2.376 166 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 166 L C 1.775 178.643 176.870 -0.004 0.000 1.133 166 L CA 0.680 55.518 54.840 -0.004 0.000 0.816 166 L CB -0.466 41.589 42.059 -0.006 0.000 0.933 166 L HN 0.226 nan 8.230 nan 0.000 0.449 167 L N -0.365 120.855 121.223 -0.005 0.000 2.628 167 L HA 0.279 4.619 4.340 -0.000 0.000 0.229 167 L C 1.204 178.075 176.870 0.002 0.000 1.137 167 L CA 0.199 55.038 54.840 -0.003 0.000 0.909 167 L CB -0.170 41.886 42.059 -0.005 0.000 1.137 167 L HN 0.370 nan 8.230 nan 0.000 0.470 168 G N 0.583 109.384 108.800 0.001 0.000 2.198 168 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 168 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 168 G C 0.137 175.042 174.900 0.007 0.000 1.042 168 G CA 0.588 45.690 45.100 0.004 0.000 0.791 168 G HN 0.353 nan 8.290 nan 0.000 0.502 169 T N -1.036 113.520 114.554 0.003 0.000 2.681 169 T HA 0.766 5.116 4.350 -0.000 0.000 0.296 169 T C -0.292 174.403 174.700 -0.008 0.000 1.157 169 T CA -0.022 62.079 62.100 0.002 0.000 1.025 169 T CB 1.491 70.359 68.868 0.001 0.000 1.441 169 T HN 1.312 nan 8.240 nan 0.000 0.504 170 I N -0.716 119.845 120.570 -0.015 0.000 3.002 170 I HA 0.797 4.967 4.170 -0.000 0.000 0.310 170 I C -2.870 173.221 176.117 -0.043 0.000 1.087 170 I CA -3.162 58.125 61.300 -0.021 0.000 1.017 170 I CB 1.970 39.962 38.000 -0.013 0.000 1.226 170 I HN 0.348 nan 8.210 nan 0.000 0.443 171 P HA 0.182 nan 4.420 nan 0.000 0.265 171 P C 0.231 177.479 177.300 -0.087 0.000 1.193 171 P CA 0.117 63.179 63.100 -0.063 0.000 0.765 171 P CB 0.672 32.349 31.700 -0.038 0.000 0.823 172 G N 1.648 110.361 108.800 -0.144 0.000 3.839 172 G HA2 0.390 4.350 3.960 -0.000 0.000 0.286 172 G HA3 0.390 4.350 3.960 -0.000 0.000 0.286 172 G C 0.396 175.176 174.900 -0.200 0.000 1.005 172 G CA 0.132 45.131 45.100 -0.168 0.000 0.824 172 G HN 0.585 nan 8.290 nan 0.000 0.489 173 A N -0.361 122.362 122.820 -0.162 0.000 2.663 173 A HA 0.601 4.921 4.320 -0.000 0.000 0.273 173 A C 1.301 178.873 177.584 -0.020 0.000 0.932 173 A CA 0.612 52.586 52.037 -0.105 0.000 1.055 173 A CB -0.293 18.620 19.000 -0.144 0.000 1.206 173 A HN 1.464 nan 8.150 nan 0.000 0.485 174 G N -1.343 107.436 108.800 -0.036 0.000 2.176 174 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.232 174 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.232 174 G C 1.286 176.170 174.900 -0.027 0.000 0.986 174 G CA 0.498 45.583 45.100 -0.026 0.000 0.643 174 G HN 1.456 nan 8.290 nan 0.000 0.522 175 G N 0.241 109.028 108.800 -0.022 0.000 2.470 175 G HA2 0.127 4.087 3.960 -0.000 0.000 0.220 175 G HA3 0.127 4.087 3.960 -0.000 0.000 0.220 175 G C 1.672 176.561 174.900 -0.019 0.000 1.121 175 G CA 2.325 47.417 45.100 -0.013 0.000 0.766 175 G HN 1.517 nan 8.290 nan 0.000 0.553 176 T N -3.715 110.824 114.554 -0.025 0.000 3.040 176 T HA 0.223 4.573 4.350 -0.000 0.000 0.250 176 T C 1.894 176.578 174.700 -0.027 0.000 1.058 176 T CA 0.323 62.410 62.100 -0.022 0.000 0.988 176 T CB 0.362 69.220 68.868 -0.017 0.000 0.993 176 T HN 0.133 nan 8.240 nan 0.000 0.519 177 Q N 1.333 121.110 119.800 -0.038 0.000 2.525 177 Q HA 0.341 4.681 4.340 -0.000 0.000 0.203 177 Q C 2.487 178.435 176.000 -0.087 0.000 0.947 177 Q CA 0.503 56.276 55.803 -0.050 0.000 0.881 177 Q CB -0.133 28.576 28.738 -0.048 0.000 1.049 177 Q HN 0.434 nan 8.270 nan 0.000 0.600 178 R N 0.649 121.084 120.500 -0.109 0.000 2.115 178 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 178 R C 2.318 178.540 176.300 -0.130 0.000 1.111 178 R CA 0.762 56.761 56.100 -0.169 0.000 0.976 178 R CB -0.309 29.899 30.300 -0.153 0.000 0.870 178 R HN 0.077 nan 8.270 nan 0.000 0.445 179 L N 0.792 121.966 121.223 -0.080 0.000 1.994 179 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 179 L C 1.928 178.764 176.870 -0.057 0.000 1.071 179 L CA 2.013 56.815 54.840 -0.064 0.000 0.745 179 L CB -0.817 41.221 42.059 -0.035 0.000 0.892 179 L HN 0.040 nan 8.230 nan 0.000 0.431 180 T N -0.207 114.321 114.554 -0.044 0.000 2.720 180 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 180 T C 1.957 176.643 174.700 -0.022 0.000 1.037 180 T CA 1.797 63.880 62.100 -0.027 0.000 1.144 180 T CB -0.306 68.551 68.868 -0.018 0.000 0.864 180 T HN 0.363 nan 8.240 nan 0.000 0.444 181 R N 0.685 121.162 120.500 -0.038 0.000 2.189 181 R HA 0.145 4.485 4.340 -0.000 0.000 0.223 181 R C 2.582 178.889 176.300 0.012 0.000 1.092 181 R CA 1.032 57.129 56.100 -0.004 0.000 0.989 181 R CB -0.210 30.062 30.300 -0.048 0.000 0.876 181 R HN 0.379 nan 8.270 nan 0.000 0.457 182 A N -0.013 122.785 122.820 -0.037 0.000 1.924 182 A HA 0.047 4.367 4.320 -0.000 0.000 0.211 182 A C 2.018 179.586 177.584 -0.027 0.000 1.198 182 A CA 0.419 52.440 52.037 -0.027 0.000 0.657 182 A CB 0.153 19.110 19.000 -0.072 0.000 0.852 182 A HN 0.092 nan 8.150 nan 0.000 0.454 183 V N -0.794 119.097 119.914 -0.039 0.000 3.354 183 V HA 0.384 4.504 4.120 -0.000 0.000 0.258 183 V C 1.139 177.221 176.094 -0.020 0.000 1.159 183 V CA 1.104 63.382 62.300 -0.037 0.000 1.125 183 V CB -0.515 31.279 31.823 -0.049 0.000 0.774 183 V HN 1.158 nan 8.190 nan 0.000 0.464 184 G N 0.209 109.002 108.800 -0.012 0.000 2.663 184 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 184 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 184 G C 0.264 175.161 174.900 -0.005 0.000 1.246 184 G CA 0.154 45.252 45.100 -0.005 0.000 0.795 184 G HN 0.200 nan 8.290 nan 0.000 0.627 185 K N 0.112 120.511 120.400 -0.001 0.000 2.032 185 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 185 K C 2.763 179.362 176.600 -0.002 0.000 1.048 185 K CA 2.415 58.701 56.287 -0.001 0.000 0.927 185 K CB -0.365 32.136 32.500 0.001 0.000 0.712 185 K HN 0.576 nan 8.250 nan 0.000 0.441 186 S N 0.452 116.151 115.700 -0.002 0.000 2.353 186 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 186 S C 1.869 176.468 174.600 -0.001 0.000 1.035 186 S CA 1.354 59.553 58.200 -0.001 0.000 1.025 186 S CB -0.347 62.852 63.200 -0.001 0.000 0.902 186 S HN 0.377 nan 8.310 nan 0.000 0.440 187 L N 1.620 122.841 121.223 -0.004 0.000 2.093 187 L HA 0.188 4.528 4.340 -0.000 0.000 0.208 187 L C 2.417 179.286 176.870 -0.002 0.000 1.085 187 L CA 1.947 56.785 54.840 -0.003 0.000 0.755 187 L CB -1.183 40.871 42.059 -0.009 0.000 0.904 187 L HN 0.326 nan 8.230 nan 0.000 0.435 188 A N -0.905 121.911 122.820 -0.006 0.000 1.902 188 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 188 A C 2.221 179.805 177.584 -0.001 0.000 1.181 188 A CA 1.940 53.974 52.037 -0.006 0.000 0.623 188 A CB -0.482 18.512 19.000 -0.011 0.000 0.818 188 A HN 0.439 nan 8.150 nan 0.000 0.443 189 M N -0.802 118.798 119.600 -0.001 0.000 2.117 189 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 189 M C 2.108 178.410 176.300 0.004 0.000 1.065 189 M CA 1.848 57.149 55.300 0.001 0.000 1.114 189 M CB -1.140 31.460 32.600 0.001 0.000 1.361 189 M HN 0.693 nan 8.290 nan 0.000 0.408 190 E N 0.163 120.366 120.200 0.005 0.000 2.077 190 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 190 E C 2.056 178.663 176.600 0.012 0.000 0.989 190 E CA 1.232 57.636 56.400 0.008 0.000 0.800 190 E CB 0.051 29.756 29.700 0.008 0.000 0.746 190 E HN 0.423 nan 8.360 nan 0.000 0.452 191 M N -0.096 119.512 119.600 0.014 0.000 2.086 191 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 191 M C 2.316 178.627 176.300 0.018 0.000 1.067 191 M CA 1.160 56.473 55.300 0.021 0.000 1.116 191 M CB 0.005 32.620 32.600 0.025 0.000 1.348 191 M HN 0.077 nan 8.290 nan 0.000 0.407 192 V N 0.474 120.395 119.914 0.011 0.000 2.453 192 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 192 V C 2.095 178.192 176.094 0.005 0.000 1.048 192 V CA 1.365 63.669 62.300 0.007 0.000 1.049 192 V CB -0.529 31.295 31.823 0.002 0.000 0.672 192 V HN 0.469 nan 8.190 nan 0.000 0.457 193 L N 0.209 121.435 121.223 0.005 0.000 2.375 193 L HA -0.015 4.325 4.340 -0.000 0.000 0.215 193 L C 2.474 179.347 176.870 0.006 0.000 1.108 193 L CA 1.556 56.399 54.840 0.004 0.000 0.830 193 L CB -0.594 41.467 42.059 0.003 0.000 0.959 193 L HN 0.565 nan 8.230 nan 0.000 0.457 194 T N -4.926 109.633 114.554 0.008 0.000 3.018 194 T HA 0.242 4.592 4.350 -0.000 0.000 0.246 194 T C 1.539 176.246 174.700 0.011 0.000 1.026 194 T CA 0.686 62.792 62.100 0.010 0.000 1.081 194 T CB 0.812 69.687 68.868 0.012 0.000 0.970 194 T HN 0.326 nan 8.240 nan 0.000 0.475 195 G N 1.582 110.391 108.800 0.014 0.000 2.175 195 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 195 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 195 G C -0.378 174.537 174.900 0.025 0.000 0.982 195 G CA 0.003 45.113 45.100 0.016 0.000 0.641 195 G HN 0.610 nan 8.290 nan 0.000 0.527 196 D N 0.867 121.284 120.400 0.028 0.000 2.423 196 D HA 0.386 5.026 4.640 -0.000 0.000 0.238 196 D C 1.243 177.575 176.300 0.054 0.000 1.142 196 D CA 0.248 54.270 54.000 0.037 0.000 0.884 196 D CB 0.501 41.321 40.800 0.032 0.000 1.199 196 D HN 0.476 nan 8.370 nan 0.000 0.438 197 R N 0.991 121.532 120.500 0.068 0.000 2.549 197 R HA 0.664 5.004 4.340 -0.000 0.000 0.267 197 R C 0.236 176.594 176.300 0.096 0.000 1.045 197 R CA -0.791 55.367 56.100 0.097 0.000 1.115 197 R CB 0.984 31.353 30.300 0.116 0.000 1.121 197 R HN 0.494 nan 8.270 nan 0.000 0.543 198 I N -2.448 118.200 120.570 0.130 0.000 2.785 198 I HA 0.460 4.630 4.170 -0.000 0.000 0.302 198 I C 0.171 176.381 176.117 0.155 0.000 1.069 198 I CA -1.003 60.366 61.300 0.116 0.000 1.045 198 I CB 2.261 40.319 38.000 0.097 0.000 1.236 198 I HN 0.625 nan 8.210 nan 0.000 0.429 199 S N 3.402 119.168 115.700 0.110 0.000 2.655 199 S HA 0.553 5.023 4.470 -0.000 0.000 0.265 199 S C 1.225 175.919 174.600 0.158 0.000 1.240 199 S CA -0.089 58.175 58.200 0.106 0.000 0.986 199 S CB 1.488 64.720 63.200 0.053 0.000 0.985 199 S HN 0.994 nan 8.310 nan 0.000 0.562 200 A N 0.424 123.331 122.820 0.145 0.000 1.933 200 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 200 A C 2.243 179.862 177.584 0.059 0.000 1.175 200 A CA 1.659 53.798 52.037 0.171 0.000 0.628 200 A CB -1.208 17.861 19.000 0.116 0.000 0.814 200 A HN 0.796 nan 8.150 nan 0.000 0.444 201 Q N 0.444 120.260 119.800 0.026 0.000 2.050 201 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 201 Q C 1.628 177.619 176.000 -0.014 0.000 0.980 201 Q CA 1.873 57.671 55.803 -0.009 0.000 0.840 201 Q CB -0.324 28.408 28.738 -0.010 0.000 0.898 201 Q HN 0.648 nan 8.270 nan 0.000 0.424 202 D N -0.185 120.217 120.400 0.004 0.000 2.117 202 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 202 D C 1.683 177.960 176.300 -0.039 0.000 0.987 202 D CA 1.416 55.411 54.000 -0.008 0.000 0.829 202 D CB -0.225 40.583 40.800 0.013 0.000 0.961 202 D HN 0.291 nan 8.370 nan 0.000 0.460 203 A N 1.087 123.876 122.820 -0.052 0.000 1.933 203 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 203 A C 2.103 179.595 177.584 -0.152 0.000 1.175 203 A CA 1.618 53.553 52.037 -0.170 0.000 0.628 203 A CB -0.426 18.364 19.000 -0.351 0.000 0.814 203 A HN 0.144 nan 8.150 nan 0.000 0.444 204 K N -0.605 119.734 120.400 -0.100 0.000 2.062 204 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 204 K C 2.296 178.851 176.600 -0.075 0.000 1.051 204 K CA 1.474 57.705 56.287 -0.093 0.000 0.941 204 K CB -0.207 32.239 32.500 -0.090 0.000 0.719 204 K HN 0.617 nan 8.250 nan 0.000 0.440 205 Q N -0.063 119.700 119.800 -0.061 0.000 2.124 205 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 205 Q C 1.634 177.606 176.000 -0.046 0.000 0.977 205 Q CA 1.540 57.314 55.803 -0.048 0.000 0.850 205 Q CB -0.106 28.610 28.738 -0.037 0.000 0.901 205 Q HN 0.419 nan 8.270 nan 0.000 0.429 206 A N -0.633 122.154 122.820 -0.056 0.000 2.167 206 A HA 0.215 4.535 4.320 -0.000 0.000 0.214 206 A C 1.506 179.055 177.584 -0.057 0.000 1.151 206 A CA 1.019 53.024 52.037 -0.053 0.000 0.735 206 A CB -0.297 18.667 19.000 -0.059 0.000 0.802 206 A HN 0.649 nan 8.150 nan 0.000 0.467 207 G N -1.297 107.462 108.800 -0.068 0.000 2.157 207 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 207 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 207 G C 0.838 175.687 174.900 -0.085 0.000 0.982 207 G CA 0.385 45.450 45.100 -0.058 0.000 0.650 207 G HN 0.453 nan 8.290 nan 0.000 0.527 208 L N 0.103 121.239 121.223 -0.145 0.000 2.056 208 L HA 0.251 4.591 4.340 -0.000 0.000 0.207 208 L C 1.630 178.367 176.870 -0.221 0.000 1.078 208 L CA 2.150 56.859 54.840 -0.218 0.000 0.749 208 L CB -0.056 41.785 42.059 -0.363 0.000 0.901 208 L HN 0.597 nan 8.230 nan 0.000 0.433 209 V N -4.228 115.564 119.914 -0.203 0.000 2.864 209 V HA 0.403 4.523 4.120 -0.000 0.000 0.314 209 V C 0.722 176.788 176.094 -0.046 0.000 1.073 209 V CA -0.018 62.215 62.300 -0.112 0.000 0.956 209 V CB 1.700 33.453 31.823 -0.115 0.000 1.023 209 V HN 0.199 nan 8.190 nan 0.000 0.435 210 S N 1.258 116.978 115.700 0.033 0.000 2.517 210 S HA 0.425 4.895 4.470 -0.000 0.000 0.214 210 S C 0.363 174.924 174.600 -0.065 0.000 0.991 210 S CA -0.124 58.090 58.200 0.023 0.000 0.906 210 S CB -0.232 63.029 63.200 0.100 0.000 0.789 210 S HN 0.824 nan 8.310 nan 0.000 0.513 211 K N 0.320 120.632 120.400 -0.146 0.000 2.557 211 K HA 0.542 4.862 4.320 -0.000 0.000 0.261 211 K C -1.831 174.479 176.600 -0.484 0.000 0.932 211 K CA -0.420 55.590 56.287 -0.461 0.000 0.829 211 K CB 2.147 34.154 32.500 -0.822 0.000 1.358 211 K HN 0.102 nan 8.250 nan 0.000 0.430 212 I N 2.819 123.028 120.570 -0.602 0.000 2.474 212 I HA 0.504 4.673 4.170 -0.000 0.000 0.294 212 I C -1.001 174.715 176.117 -0.669 0.000 1.005 212 I CA -0.715 60.339 61.300 -0.410 0.000 1.113 212 I CB 0.912 38.776 38.000 -0.227 0.000 1.289 212 I HN 0.389 nan 8.210 nan 0.000 0.436 213 F N 5.074 124.975 119.950 -0.082 0.000 2.629 213 F HA 0.529 5.056 4.527 -0.000 0.000 0.316 213 F C -2.411 173.373 175.800 -0.026 0.000 1.081 213 F CA -2.434 55.528 58.000 -0.063 0.000 0.954 213 F CB 1.445 40.407 39.000 -0.064 0.000 1.337 213 F HN 0.161 nan 8.300 nan 0.000 0.474 214 P HA 0.056 nan 4.420 nan 0.000 0.267 214 P C 0.858 178.216 177.300 0.096 0.000 1.200 214 P CA 0.116 63.280 63.100 0.106 0.000 0.772 214 P CB 0.636 32.388 31.700 0.087 0.000 0.855 215 V N 2.600 122.549 119.914 0.059 0.000 2.317 215 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 215 V C 1.769 177.890 176.094 0.045 0.000 1.065 215 V CA 2.130 64.458 62.300 0.047 0.000 1.049 215 V CB -1.189 30.647 31.823 0.021 0.000 0.651 215 V HN 0.609 nan 8.190 nan 0.000 0.450 216 E N 0.472 120.694 120.200 0.036 0.000 2.208 216 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 216 E C 2.084 178.695 176.600 0.017 0.000 0.988 216 E CA 1.397 57.812 56.400 0.025 0.000 0.828 216 E CB -0.446 29.265 29.700 0.018 0.000 0.763 216 E HN 0.815 nan 8.360 nan 0.000 0.478 217 T N -1.737 112.829 114.554 0.019 0.000 3.069 217 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 217 T C 1.536 176.198 174.700 -0.063 0.000 1.053 217 T CA -0.297 61.787 62.100 -0.026 0.000 0.964 217 T CB -0.059 68.787 68.868 -0.036 0.000 1.005 217 T HN 0.028 nan 8.240 nan 0.000 0.532 218 L N 2.403 123.640 121.223 0.024 0.000 1.951 218 L HA -0.078 4.262 4.340 -0.000 0.000 0.222 218 L C 2.450 179.342 176.870 0.037 0.000 1.078 218 L CA 1.896 56.779 54.840 0.072 0.000 0.778 218 L CB -1.041 41.101 42.059 0.139 0.000 0.893 218 L HN 0.167 nan 8.230 nan 0.000 0.436 219 V N -0.387 119.553 119.914 0.044 0.000 2.453 219 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 219 V C 2.602 178.690 176.094 -0.011 0.000 1.068 219 V CA 2.140 64.460 62.300 0.033 0.000 1.070 219 V CB -0.820 31.023 31.823 0.033 0.000 0.664 219 V HN 0.574 nan 8.190 nan 0.000 0.461 220 E N -0.427 119.746 120.200 -0.044 0.000 2.072 220 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 220 E C 2.357 178.889 176.600 -0.114 0.000 0.985 220 E CA 0.940 57.298 56.400 -0.069 0.000 0.801 220 E CB 0.005 29.662 29.700 -0.072 0.000 0.750 220 E HN 0.550 nan 8.360 nan 0.000 0.452 221 E N 0.110 120.177 120.200 -0.222 0.000 2.110 221 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 221 E C 1.964 178.549 176.600 -0.026 0.000 0.988 221 E CA 0.960 57.149 56.400 -0.353 0.000 0.804 221 E CB -0.216 28.748 29.700 -1.227 0.000 0.745 221 E HN 0.299 nan 8.360 nan 0.000 0.458 222 A N 1.322 124.175 122.820 0.054 0.000 1.902 222 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 222 A C 2.324 179.860 177.584 -0.081 0.000 1.181 222 A CA 1.065 53.089 52.037 -0.021 0.000 0.623 222 A CB -0.642 18.349 19.000 -0.015 0.000 0.818 222 A HN 0.164 nan 8.150 nan 0.000 0.443 223 I N -0.673 119.865 120.570 -0.055 0.000 2.286 223 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 223 I C 2.775 178.862 176.117 -0.050 0.000 1.115 223 I CA 1.482 62.747 61.300 -0.060 0.000 1.392 223 I CB -0.410 37.561 38.000 -0.049 0.000 1.065 223 I HN 0.448 nan 8.210 nan 0.000 0.418 224 Q N -0.471 119.307 119.800 -0.038 0.000 2.124 224 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 224 Q C 2.516 178.516 176.000 0.001 0.000 0.977 224 Q CA 1.803 57.594 55.803 -0.019 0.000 0.850 224 Q CB -0.295 28.429 28.738 -0.023 0.000 0.901 224 Q HN 0.630 nan 8.270 nan 0.000 0.429 225 C N 0.060 119.366 119.300 0.010 0.000 2.453 225 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 225 C C 2.823 177.788 174.990 -0.041 0.000 1.262 225 C CA 1.003 60.027 59.018 0.010 0.000 1.718 225 C CB -0.996 26.720 27.740 -0.041 0.000 2.031 225 C HN 0.604 nan 8.230 nan 0.000 0.480 226 A N -0.155 122.617 122.820 -0.079 0.000 1.940 226 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 226 A C 2.076 179.628 177.584 -0.053 0.000 1.176 226 A CA 2.066 54.054 52.037 -0.081 0.000 0.631 226 A CB -0.810 18.130 19.000 -0.101 0.000 0.814 226 A HN 0.796 nan 8.150 nan 0.000 0.446 227 E N -0.228 119.949 120.200 -0.039 0.000 2.038 227 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 227 E C 2.066 178.665 176.600 -0.002 0.000 1.000 227 E CA 1.446 57.833 56.400 -0.022 0.000 0.803 227 E CB -0.108 29.582 29.700 -0.016 0.000 0.750 227 E HN 0.581 nan 8.360 nan 0.000 0.448 228 K N 0.230 120.635 120.400 0.008 0.000 2.074 228 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 228 K C 2.181 178.794 176.600 0.021 0.000 1.048 228 K CA 1.311 57.614 56.287 0.026 0.000 0.926 228 K CB -0.228 32.294 32.500 0.036 0.000 0.713 228 K HN 0.229 nan 8.250 nan 0.000 0.444 229 I N 0.946 121.517 120.570 0.001 0.000 2.252 229 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 229 I C 2.512 178.620 176.117 -0.015 0.000 1.102 229 I CA 0.982 62.275 61.300 -0.012 0.000 1.385 229 I CB -0.449 37.534 38.000 -0.029 0.000 1.064 229 I HN 0.112 nan 8.210 nan 0.000 0.414 230 A N 0.860 123.670 122.820 -0.016 0.000 2.076 230 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 230 A C 1.975 179.570 177.584 0.018 0.000 1.160 230 A CA 1.582 53.611 52.037 -0.013 0.000 0.653 230 A CB -0.650 18.335 19.000 -0.025 0.000 0.801 230 A HN 0.455 nan 8.150 nan 0.000 0.455 231 N N 0.581 119.306 118.700 0.043 0.000 2.459 231 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 231 N C -0.019 175.599 175.510 0.180 0.000 1.046 231 N CA 0.348 53.460 53.050 0.103 0.000 0.904 231 N CB -0.159 38.388 38.487 0.100 0.000 0.964 231 N HN 0.495 nan 8.380 nan 0.000 0.444 232 N N 0.427 119.161 118.700 0.057 0.000 2.434 232 N HA -0.013 4.727 4.740 -0.000 0.000 0.266 232 N C -0.047 175.277 175.510 -0.311 0.000 1.223 232 N CA -0.071 52.901 53.050 -0.129 0.000 0.972 232 N CB 0.750 39.149 38.487 -0.147 0.000 1.207 232 N HN -0.105 nan 8.380 nan 0.000 0.525 233 S N 0.128 115.359 115.700 -0.781 0.000 2.544 233 S HA -0.017 4.453 4.470 -0.000 0.000 0.290 233 S C 1.256 175.713 174.600 -0.237 0.000 1.276 233 S CA -0.093 57.800 58.200 -0.512 0.000 1.075 233 S CB 0.231 63.048 63.200 -0.639 0.000 0.849 233 S HN 0.411 nan 8.310 nan 0.000 0.494 234 K N 3.945 124.276 120.400 -0.117 0.000 2.063 234 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 234 K C 1.790 178.355 176.600 -0.058 0.000 1.048 234 K CA 1.774 58.023 56.287 -0.063 0.000 0.928 234 K CB -0.175 32.314 32.500 -0.019 0.000 0.713 234 K HN 0.815 nan 8.250 nan 0.000 0.442 235 I N 0.444 120.979 120.570 -0.058 0.000 2.439 235 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 235 I C 1.345 177.425 176.117 -0.062 0.000 1.139 235 I CA 0.904 62.180 61.300 -0.041 0.000 1.438 235 I CB 0.143 38.132 38.000 -0.018 0.000 1.085 235 I HN 0.130 nan 8.210 nan 0.000 0.427 236 I N 0.132 120.635 120.570 -0.112 0.000 2.353 236 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 236 I C 2.631 178.698 176.117 -0.083 0.000 1.119 236 I CA 1.072 62.306 61.300 -0.111 0.000 1.417 236 I CB -1.258 36.631 38.000 -0.184 0.000 1.078 236 I HN 0.098 nan 8.210 nan 0.000 0.421 237 V N 1.633 121.488 119.914 -0.098 0.000 2.332 237 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 237 V C 2.857 178.931 176.094 -0.034 0.000 1.055 237 V CA 1.894 64.155 62.300 -0.065 0.000 1.038 237 V CB -1.014 30.768 31.823 -0.069 0.000 0.651 237 V HN 0.453 nan 8.190 nan 0.000 0.450 238 A N -0.956 121.847 122.820 -0.028 0.000 1.933 238 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 238 A C 2.227 179.811 177.584 -0.001 0.000 1.175 238 A CA 2.210 54.242 52.037 -0.009 0.000 0.628 238 A CB -0.445 18.552 19.000 -0.003 0.000 0.814 238 A HN 0.511 nan 8.150 nan 0.000 0.444 239 M N -0.850 118.747 119.600 -0.006 0.000 2.156 239 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 239 M C 2.568 178.873 176.300 0.009 0.000 1.067 239 M CA 1.294 56.597 55.300 0.005 0.000 1.131 239 M CB -0.365 32.239 32.600 0.005 0.000 1.368 239 M HN 0.479 nan 8.290 nan 0.000 0.416 240 A N 0.470 123.292 122.820 0.003 0.000 1.902 240 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 240 A C 2.137 179.725 177.584 0.008 0.000 1.181 240 A CA 1.985 54.026 52.037 0.006 0.000 0.623 240 A CB -0.688 18.311 19.000 -0.002 0.000 0.818 240 A HN 0.459 nan 8.150 nan 0.000 0.443 241 K N -0.235 120.170 120.400 0.009 0.000 2.097 241 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 241 K C 1.875 178.492 176.600 0.029 0.000 1.049 241 K CA 1.606 57.904 56.287 0.019 0.000 0.933 241 K CB -0.173 32.337 32.500 0.017 0.000 0.717 241 K HN 0.628 nan 8.250 nan 0.000 0.442 242 E N -0.084 120.130 120.200 0.024 0.000 2.072 242 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 242 E C 2.049 178.661 176.600 0.020 0.000 0.985 242 E CA 0.983 57.399 56.400 0.027 0.000 0.801 242 E CB -0.003 29.711 29.700 0.023 0.000 0.750 242 E HN 0.217 nan 8.360 nan 0.000 0.452 243 S N 0.118 115.824 115.700 0.009 0.000 2.368 243 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 243 S C 2.095 176.679 174.600 -0.027 0.000 1.030 243 S CA 0.797 58.992 58.200 -0.008 0.000 0.999 243 S CB -0.020 63.176 63.200 -0.006 0.000 0.844 243 S HN 0.046 nan 8.310 nan 0.000 0.459 244 V N 2.685 122.591 119.914 -0.013 0.000 2.358 244 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 244 V C 2.314 178.400 176.094 -0.013 0.000 1.047 244 V CA 1.682 63.965 62.300 -0.028 0.000 1.035 244 V CB -0.769 31.062 31.823 0.014 0.000 0.658 244 V HN 0.477 nan 8.190 nan 0.000 0.452 245 N N 0.593 119.335 118.700 0.069 0.000 2.223 245 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 245 N C 1.789 177.370 175.510 0.118 0.000 1.016 245 N CA 1.506 54.657 53.050 0.169 0.000 0.863 245 N CB -0.331 38.237 38.487 0.134 0.000 0.983 245 N HN 0.502 nan 8.380 nan 0.000 0.429 246 A N 0.632 123.464 122.820 0.019 0.000 2.121 246 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 246 A C 2.223 179.754 177.584 -0.089 0.000 1.154 246 A CA 1.313 53.345 52.037 -0.009 0.000 0.679 246 A CB -0.419 18.569 19.000 -0.019 0.000 0.795 246 A HN 0.282 nan 8.150 nan 0.000 0.458 247 A N -1.159 121.516 122.820 -0.242 0.000 2.070 247 A HA 0.086 4.406 4.320 -0.000 0.000 0.220 247 A C 1.365 178.646 177.584 -0.506 0.000 1.159 247 A CA 1.070 52.845 52.037 -0.437 0.000 0.656 247 A CB -0.597 18.010 19.000 -0.655 0.000 0.800 247 A HN 0.499 nan 8.150 nan 0.000 0.453 248 F N -0.533 119.416 119.950 -0.003 0.000 2.664 248 F HA 0.233 4.760 4.527 0.000 0.000 0.303 248 F C 1.248 177.048 175.800 0.000 0.000 1.092 248 F CA 0.084 58.083 58.000 -0.002 0.000 1.305 248 F CB 0.529 39.529 39.000 0.000 0.000 1.054 248 F HN 0.133 nan 8.300 nan 0.000 0.565 249 E N 0.785 121.048 120.200 0.105 0.000 2.583 249 E HA 0.243 4.593 4.350 -0.000 0.000 0.213 249 E C 0.407 177.027 176.600 0.033 0.000 0.989 249 E CA 0.351 56.796 56.400 0.075 0.000 0.991 249 E CB 0.599 30.341 29.700 0.069 0.000 1.040 249 E HN 0.416 nan 8.360 nan 0.000 0.481 250 M N -1.557 118.048 119.600 0.009 0.000 2.895 250 M HA 0.345 4.825 4.480 -0.000 0.000 0.271 250 M C -0.406 175.882 176.300 -0.020 0.000 1.174 250 M CA -0.911 54.386 55.300 -0.004 0.000 0.816 250 M CB 1.362 33.956 32.600 -0.009 0.000 1.647 250 M HN -0.166 nan 8.290 nan 0.000 0.506 251 T N -0.464 114.079 114.554 -0.017 0.000 2.856 251 T HA 0.238 4.588 4.350 -0.000 0.000 0.306 251 T C 0.864 175.540 174.700 -0.039 0.000 1.062 251 T CA -0.398 61.688 62.100 -0.023 0.000 1.083 251 T CB 1.001 69.859 68.868 -0.016 0.000 0.984 251 T HN 0.702 nan 8.240 nan 0.000 0.542 252 L N 1.824 123.021 121.223 -0.043 0.000 2.042 252 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 252 L C 2.639 179.479 176.870 -0.049 0.000 1.076 252 L CA 2.187 56.994 54.840 -0.055 0.000 0.749 252 L CB -1.592 40.436 42.059 -0.051 0.000 0.893 252 L HN 0.977 nan 8.230 nan 0.000 0.432 253 T N -0.357 114.175 114.554 -0.038 0.000 2.684 253 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 253 T C 1.723 176.401 174.700 -0.036 0.000 1.036 253 T CA 1.714 63.794 62.100 -0.034 0.000 1.148 253 T CB -0.208 68.645 68.868 -0.025 0.000 0.863 253 T HN 0.378 nan 8.240 nan 0.000 0.436 254 E N 0.532 120.713 120.200 -0.031 0.000 2.152 254 E HA 0.032 4.382 4.350 -0.000 0.000 0.192 254 E C 2.551 179.128 176.600 -0.038 0.000 0.983 254 E CA 0.804 57.187 56.400 -0.029 0.000 0.818 254 E CB -0.754 28.935 29.700 -0.019 0.000 0.758 254 E HN 0.566 nan 8.360 nan 0.000 0.467 255 G N 1.938 110.710 108.800 -0.048 0.000 2.418 255 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 255 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 255 G C 1.533 176.394 174.900 -0.066 0.000 1.158 255 G CA 0.594 45.658 45.100 -0.060 0.000 0.771 255 G HN 0.192 nan 8.290 nan 0.000 0.545 256 N N 0.673 119.332 118.700 -0.068 0.000 2.244 256 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 256 N C 2.154 177.613 175.510 -0.085 0.000 1.016 256 N CA 0.764 53.767 53.050 -0.079 0.000 0.866 256 N CB -0.168 38.273 38.487 -0.075 0.000 0.980 256 N HN 0.374 nan 8.380 nan 0.000 0.430 257 K N 0.502 120.861 120.400 -0.068 0.000 2.097 257 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 257 K C 1.941 178.498 176.600 -0.071 0.000 1.050 257 K CA 0.480 56.726 56.287 -0.068 0.000 0.938 257 K CB -0.253 32.223 32.500 -0.040 0.000 0.718 257 K HN 0.070 nan 8.250 nan 0.000 0.442 258 L N 2.047 123.238 121.223 -0.053 0.000 2.017 258 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 258 L C 2.383 179.223 176.870 -0.049 0.000 1.073 258 L CA 1.812 56.628 54.840 -0.040 0.000 0.745 258 L CB -0.466 41.576 42.059 -0.028 0.000 0.894 258 L HN 0.191 nan 8.230 nan 0.000 0.432 259 E N -0.404 119.761 120.200 -0.059 0.000 2.085 259 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 259 E C 2.243 178.804 176.600 -0.066 0.000 0.994 259 E CA 1.562 57.932 56.400 -0.051 0.000 0.801 259 E CB -0.156 29.504 29.700 -0.068 0.000 0.743 259 E HN 0.520 nan 8.360 nan 0.000 0.453 260 K N 0.278 120.587 120.400 -0.152 0.000 2.097 260 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 260 K C 2.094 178.423 176.600 -0.451 0.000 1.049 260 K CA 1.333 57.429 56.287 -0.319 0.000 0.933 260 K CB 0.088 32.357 32.500 -0.384 0.000 0.717 260 K HN -0.078 nan 8.250 nan 0.000 0.442 261 K N 0.369 120.630 120.400 -0.232 0.000 2.057 261 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 261 K C 1.867 178.473 176.600 0.011 0.000 1.050 261 K CA 0.677 56.911 56.287 -0.089 0.000 0.935 261 K CB -0.098 32.398 32.500 -0.007 0.000 0.715 261 K HN -0.006 nan 8.250 nan 0.000 0.439 262 L N -0.127 121.104 121.223 0.014 0.000 2.046 262 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 262 L C 1.972 178.902 176.870 0.101 0.000 1.077 262 L CA 1.478 56.351 54.840 0.054 0.000 0.747 262 L CB -0.831 41.254 42.059 0.044 0.000 0.896 262 L HN 0.147 nan 8.230 nan 0.000 0.432 263 F N -1.103 118.834 119.950 -0.021 0.000 2.134 263 F HA -0.296 4.231 4.527 0.000 0.000 0.299 263 F C 2.352 178.305 175.800 0.256 0.000 1.097 263 F CA 1.501 59.541 58.000 0.067 0.000 1.264 263 F CB -0.428 38.559 39.000 -0.021 0.000 1.001 263 F HN 0.084 nan 8.300 nan 0.000 0.479 264 Y N 0.819 121.106 120.300 -0.022 0.000 2.145 264 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 264 Y C 3.138 179.002 175.900 -0.060 0.000 1.145 264 Y CA 1.082 59.101 58.100 -0.135 0.000 1.148 264 Y CB -1.725 36.716 38.460 -0.032 0.000 0.981 264 Y HN 0.282 nan 8.280 nan 0.000 0.507 265 S N -0.783 115.013 115.700 0.160 0.000 2.442 265 S HA -0.183 4.287 4.470 -0.000 0.000 0.236 265 S C 2.048 176.684 174.600 0.059 0.000 1.007 265 S CA 1.527 59.785 58.200 0.096 0.000 0.965 265 S CB -1.123 62.121 63.200 0.073 0.000 0.773 265 S HN 0.603 nan 8.310 nan 0.000 0.504 266 T N -1.440 113.129 114.554 0.025 0.000 2.962 266 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 266 T C 1.145 175.793 174.700 -0.085 0.000 1.088 266 T CA 0.529 62.599 62.100 -0.051 0.000 1.127 266 T CB -0.842 67.956 68.868 -0.117 0.000 0.883 266 T HN 0.347 nan 8.240 nan 0.000 0.493 267 F N 1.479 121.319 119.950 -0.184 0.000 2.771 267 F HA 0.479 5.006 4.527 -0.000 0.000 0.299 267 F C 2.237 177.986 175.800 -0.085 0.000 1.177 267 F CA 0.019 57.931 58.000 -0.147 0.000 1.450 267 F CB -0.225 38.674 39.000 -0.169 0.000 1.114 267 F HN 0.348 nan 8.300 nan 0.000 0.587 268 A N -0.792 122.065 122.820 0.061 0.000 2.387 268 A HA 0.218 4.538 4.320 -0.000 0.000 0.234 268 A C 0.991 178.575 177.584 0.001 0.000 1.253 268 A CA 0.341 52.400 52.037 0.036 0.000 0.894 268 A CB -0.752 18.274 19.000 0.043 0.000 0.963 268 A HN 0.192 nan 8.150 nan 0.000 0.508 269 T N -4.090 110.437 114.554 -0.045 0.000 2.952 269 T HA 0.412 4.762 4.350 -0.000 0.000 0.286 269 T C 0.031 174.661 174.700 -0.117 0.000 1.024 269 T CA -0.404 61.653 62.100 -0.071 0.000 1.029 269 T CB 1.498 70.312 68.868 -0.091 0.000 1.094 269 T HN 0.040 nan 8.240 nan 0.000 0.515 270 D N 0.314 120.604 120.400 -0.182 0.000 2.183 270 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 270 D C 1.384 177.590 176.300 -0.157 0.000 0.962 270 D CA 0.749 54.627 54.000 -0.205 0.000 0.849 270 D CB -0.015 40.564 40.800 -0.368 0.000 0.978 270 D HN 0.591 nan 8.370 nan 0.000 0.488 271 D N 0.880 121.189 120.400 -0.152 0.000 2.221 271 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 271 D C 1.997 178.326 176.300 0.048 0.000 0.982 271 D CA 0.447 54.466 54.000 0.032 0.000 0.857 271 D CB -0.027 40.761 40.800 -0.022 0.000 0.934 271 D HN 0.184 nan 8.370 nan 0.000 0.475 272 R N 0.851 121.292 120.500 -0.097 0.000 2.075 272 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 272 R C 2.157 178.365 176.300 -0.152 0.000 1.126 272 R CA 0.902 56.898 56.100 -0.173 0.000 0.963 272 R CB 0.111 30.195 30.300 -0.360 0.000 0.858 272 R HN 0.140 nan 8.270 nan 0.000 0.435 273 R N 0.277 120.693 120.500 -0.139 0.000 2.066 273 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 273 R C 2.281 178.558 176.300 -0.038 0.000 1.131 273 R CA 1.686 57.729 56.100 -0.095 0.000 0.955 273 R CB -0.272 29.982 30.300 -0.077 0.000 0.851 273 R HN 0.365 nan 8.270 nan 0.000 0.432 274 E N -0.097 120.091 120.200 -0.021 0.000 2.097 274 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 274 E C 2.072 178.665 176.600 -0.012 0.000 1.000 274 E CA 1.266 57.654 56.400 -0.020 0.000 0.804 274 E CB -0.200 29.492 29.700 -0.013 0.000 0.740 274 E HN 0.521 nan 8.360 nan 0.000 0.454 275 G N 0.484 109.341 108.800 0.095 0.000 2.403 275 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 275 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 275 G C 1.503 176.460 174.900 0.095 0.000 1.154 275 G CA 0.320 45.507 45.100 0.145 0.000 0.784 275 G HN 0.077 nan 8.290 nan 0.000 0.538 276 M N 0.950 120.582 119.600 0.054 0.000 2.419 276 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 276 M C 2.594 178.961 176.300 0.111 0.000 1.082 276 M CA 0.696 56.040 55.300 0.074 0.000 1.119 276 M CB 0.094 32.699 32.600 0.008 0.000 1.398 276 M HN 0.159 nan 8.290 nan 0.000 0.453 277 S N 0.815 116.548 115.700 0.055 0.000 2.406 277 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 277 S C 2.079 176.697 174.600 0.031 0.000 1.030 277 S CA 0.933 59.156 58.200 0.039 0.000 0.958 277 S CB -0.147 63.056 63.200 0.004 0.000 0.811 277 S HN 0.526 nan 8.310 nan 0.000 0.489 278 A N 0.780 123.613 122.820 0.022 0.000 2.019 278 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 278 A C 1.803 179.409 177.584 0.037 0.000 1.164 278 A CA 1.177 53.211 52.037 -0.006 0.000 0.644 278 A CB -0.638 18.327 19.000 -0.057 0.000 0.805 278 A HN 0.534 nan 8.150 nan 0.000 0.449 279 F N 0.141 120.078 119.950 -0.021 0.000 2.179 279 F HA -0.022 4.504 4.527 -0.000 0.000 0.292 279 F C 2.097 177.895 175.800 -0.003 0.000 1.089 279 F CA 1.583 59.580 58.000 -0.006 0.000 1.295 279 F CB -0.239 38.767 39.000 0.011 0.000 1.041 279 F HN -0.013 nan 8.300 nan 0.000 0.487 280 V N 0.657 120.555 119.914 -0.028 0.000 2.407 280 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 280 V C 1.534 177.535 176.094 -0.154 0.000 1.055 280 V CA 2.097 64.333 62.300 -0.106 0.000 1.049 280 V CB -0.755 31.104 31.823 0.061 0.000 0.662 280 V HN 0.336 nan 8.190 nan 0.000 0.455 281 E N -0.320 119.819 120.200 -0.103 0.000 2.368 281 E HA 0.082 4.432 4.350 -0.000 0.000 0.188 281 E C 0.201 176.730 176.600 -0.119 0.000 1.061 281 E CA -0.266 56.080 56.400 -0.091 0.000 0.933 281 E CB -0.101 29.566 29.700 -0.054 0.000 1.091 281 E HN 0.525 nan 8.360 nan 0.000 0.458 282 K N 1.195 121.478 120.400 -0.195 0.000 3.100 282 K HA -0.284 4.036 4.320 -0.000 0.000 0.261 282 K C 0.089 176.623 176.600 -0.110 0.000 0.920 282 K CA 0.791 56.963 56.287 -0.192 0.000 0.683 282 K CB -1.555 30.841 32.500 -0.173 0.000 1.349 282 K HN 0.334 nan 8.250 nan 0.000 0.473 283 R N -0.630 119.818 120.500 -0.086 0.000 2.919 283 R HA 0.463 4.803 4.340 -0.000 0.000 0.260 283 R C -0.785 175.479 176.300 -0.059 0.000 1.067 283 R CA -1.253 54.808 56.100 -0.066 0.000 1.003 283 R CB 1.181 31.442 30.300 -0.064 0.000 1.192 283 R HN -0.140 nan 8.270 nan 0.000 0.488 284 K N 0.743 121.105 120.400 -0.064 0.000 2.326 284 K HA 0.239 4.559 4.320 -0.000 0.000 0.275 284 K C -0.036 176.477 176.600 -0.146 0.000 1.018 284 K CA -0.056 56.184 56.287 -0.077 0.000 0.962 284 K CB 1.202 33.662 32.500 -0.066 0.000 0.953 284 K HN 0.698 nan 8.250 nan 0.000 0.475 285 A N 3.541 126.236 122.820 -0.208 0.000 2.561 285 A HA -0.035 4.285 4.320 -0.000 0.000 0.234 285 A C -0.099 177.127 177.584 -0.597 0.000 1.055 285 A CA -0.102 51.651 52.037 -0.473 0.000 0.756 285 A CB -0.092 18.518 19.000 -0.651 0.000 0.986 285 A HN 0.847 nan 8.150 nan 0.000 0.505 286 N N 2.092 120.392 118.700 -0.667 0.000 2.564 286 N HA 0.493 5.233 4.740 -0.000 0.000 0.248 286 N C -1.736 173.510 175.510 -0.439 0.000 0.986 286 N CA -0.285 52.509 53.050 -0.427 0.000 0.921 286 N CB 0.889 39.252 38.487 -0.207 0.000 1.136 286 N HN 0.240 nan 8.380 nan 0.000 0.509 287 F N 0.713 120.657 119.950 -0.011 0.000 2.480 287 F HA 0.467 4.994 4.527 -0.000 0.000 0.329 287 F C 1.334 177.139 175.800 0.008 0.000 1.091 287 F CA -1.124 56.867 58.000 -0.016 0.000 0.972 287 F CB 2.246 41.238 39.000 -0.013 0.000 1.150 287 F HN 0.315 nan 8.300 nan 0.000 0.467 288 K N 0.316 120.863 120.400 0.245 0.000 2.533 288 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 288 K C -0.980 175.781 176.600 0.268 0.000 1.096 288 K CA -0.152 56.273 56.287 0.230 0.000 1.056 288 K CB 0.558 33.228 32.500 0.283 0.000 0.890 288 K HN 0.532 nan 8.250 nan 0.000 0.552 289 D N 1.887 122.383 120.400 0.160 0.000 2.746 289 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 289 D C -0.488 175.922 176.300 0.184 0.000 1.129 289 D CA 1.730 55.793 54.000 0.105 0.000 0.691 289 D CB -1.415 39.439 40.800 0.089 0.000 1.077 289 D HN 0.763 nan 8.370 nan 0.000 0.432 290 H N 0.000 119.073 119.070 0.006 0.000 2.539 290 H HA 0.000 4.556 4.556 0.000 0.000 0.296 290 H CA 0.000 56.049 56.048 0.002 0.000 1.023 290 H CB 0.000 29.768 29.762 0.010 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496