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 3kc3_1_L DATA FIRST_RESID 42 DATA SEQUENCE QFPQFHVKSG LQIKKNAIID DYKVTSQVLG LGINGKVLQI FNKRTQEKFA DATA SEQUENCE LKMLQDCPKA RREVELHWRA SQCPHIVRIV DVYENLYAGR KCLLIVMECL DATA SEQUENCE DGGELFSRIQ DRGDQAFTER EASEIMKSIG EAIQYLHSIN IAHRDVKPEN DATA SEQUENCE LLYTSKRPNA ILKLTDFGFA KETTXXXXXX XXXXXPYYVA PEVLGPEKYD DATA SEQUENCE KSCDMWSLGV IMYILLCGYP PFYSXXXXXI SPGMKTRIRM GQYEFPNPEW DATA SEQUENCE SEVSEEVKML IRNLLKTEPT QRMTITEFMN HPWIMQSTKV PQTPLHTSRV DATA SEQUENCE LKEDKER 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 176.147 176.000 0.245 0.000 1.003 42 Q CA 0.000 55.879 55.803 0.126 0.000 1.022 42 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 43 F N 1.949 121.920 119.950 0.035 0.000 2.662 43 F HA 0.322 4.848 4.527 -0.001 0.000 0.319 43 F C -2.624 173.219 175.800 0.072 0.000 1.079 43 F CA -1.519 56.508 58.000 0.046 0.000 1.062 43 F CB 1.278 40.309 39.000 0.053 0.000 1.299 43 F HN -0.221 nan 8.300 nan 0.000 0.487 44 P HA 0.040 nan 4.420 nan 0.000 0.257 44 P C -0.255 176.919 177.300 -0.211 0.000 1.227 44 P CA 0.046 62.881 63.100 -0.441 0.000 0.981 44 P CB 0.905 32.263 31.700 -0.571 0.000 1.044 45 Q N 3.247 123.081 119.800 0.058 0.000 2.368 45 Q HA -0.210 4.129 4.340 -0.001 0.000 0.210 45 Q C 1.566 177.659 176.000 0.156 0.000 0.982 45 Q CA 1.046 56.940 55.803 0.153 0.000 0.884 45 Q CB -1.271 27.525 28.738 0.097 0.000 0.933 45 Q HN 0.485 nan 8.270 nan 0.000 0.460 46 F N 0.498 120.409 119.950 -0.064 0.000 2.390 46 F HA -0.427 4.099 4.527 -0.001 0.000 0.257 46 F C 1.357 177.158 175.800 0.002 0.000 1.181 46 F CA 2.247 60.231 58.000 -0.027 0.000 1.597 46 F CB -1.472 37.520 39.000 -0.014 0.000 0.768 46 F HN 0.324 nan 8.300 nan 0.000 0.480 47 H N 0.846 119.154 119.070 -1.269 0.000 2.655 47 H HA 0.452 5.008 4.556 -0.001 0.000 0.309 47 H C -0.597 174.419 175.328 -0.520 0.000 1.180 47 H CA -0.010 55.497 56.048 -0.903 0.000 1.087 47 H CB -0.294 28.770 29.762 -1.164 0.000 1.494 47 H HN 0.109 nan 8.280 nan 0.000 0.515 48 V N 2.464 122.233 119.914 -0.241 0.000 2.353 48 V HA 0.128 4.248 4.120 -0.001 0.000 0.264 48 V C 0.473 176.513 176.094 -0.090 0.000 1.049 48 V CA -0.063 62.177 62.300 -0.099 0.000 0.896 48 V CB 1.124 32.932 31.823 -0.025 0.000 1.025 48 V HN 0.221 nan 8.190 nan 0.000 0.475 49 K N 2.638 123.000 120.400 -0.063 0.000 2.395 49 K HA 0.533 4.852 4.320 -0.001 0.000 0.247 49 K C 0.083 176.716 176.600 0.055 0.000 0.973 49 K CA -0.474 55.790 56.287 -0.037 0.000 0.828 49 K CB 2.373 34.808 32.500 -0.108 0.000 1.272 49 K HN 0.638 nan 8.250 nan 0.000 0.439 50 S N 0.142 115.904 115.700 0.103 0.000 2.568 50 S HA 0.261 4.731 4.470 -0.001 0.000 0.282 50 S C 0.761 175.539 174.600 0.297 0.000 1.338 50 S CA -0.404 57.894 58.200 0.162 0.000 1.045 50 S CB 0.645 63.938 63.200 0.156 0.000 0.873 50 S HN 0.645 nan 8.310 nan 0.000 0.516 51 G N 0.570 109.478 108.800 0.180 0.000 2.611 51 G HA2 0.421 4.381 3.960 -0.001 0.000 0.273 51 G HA3 0.421 4.381 3.960 -0.001 0.000 0.273 51 G C -0.618 174.248 174.900 -0.056 0.000 1.305 51 G CA -0.770 44.421 45.100 0.151 0.000 1.010 51 G HN 0.762 nan 8.290 nan 0.000 0.509 52 L N -0.655 120.332 121.223 -0.393 0.000 2.275 52 L HA 0.505 4.844 4.340 -0.001 0.000 0.288 52 L C -0.029 176.527 176.870 -0.523 0.000 1.046 52 L CA -0.623 53.658 54.840 -0.932 0.000 0.805 52 L CB 1.578 42.910 42.059 -1.210 0.000 1.193 52 L HN 0.471 nan 8.230 nan 0.000 0.426 53 Q N 5.040 124.546 119.800 -0.491 0.000 2.466 53 Q HA 0.408 4.747 4.340 -0.001 0.000 0.242 53 Q C -0.978 174.827 176.000 -0.326 0.000 1.046 53 Q CA -0.314 55.303 55.803 -0.310 0.000 0.841 53 Q CB 0.489 29.093 28.738 -0.223 0.000 1.193 53 Q HN 0.607 nan 8.270 nan 0.000 0.508 54 I N 4.185 124.591 120.570 -0.273 0.000 2.483 54 I HA 0.033 4.203 4.170 -0.001 0.000 0.291 54 I C 0.369 176.361 176.117 -0.209 0.000 1.112 54 I CA 0.127 61.279 61.300 -0.246 0.000 1.350 54 I CB -0.043 37.857 38.000 -0.168 0.000 1.419 54 I HN 0.509 nan 8.210 nan 0.000 0.523 55 K N 6.438 126.656 120.400 -0.303 0.000 2.447 55 K HA 0.031 4.351 4.320 -0.001 0.000 0.281 55 K C 0.902 177.483 176.600 -0.032 0.000 1.031 55 K CA -0.196 55.950 56.287 -0.234 0.000 1.019 55 K CB 1.243 33.426 32.500 -0.528 0.000 0.918 55 K HN 0.357 nan 8.250 nan 0.000 0.476 56 K N 1.562 121.975 120.400 0.022 0.000 2.352 56 K HA -0.009 4.310 4.320 -0.001 0.000 0.194 56 K C 0.691 177.350 176.600 0.099 0.000 1.038 56 K CA 0.278 56.600 56.287 0.059 0.000 1.023 56 K CB -0.067 32.443 32.500 0.018 0.000 0.840 56 K HN 0.736 nan 8.250 nan 0.000 0.519 57 N N 1.297 120.070 118.700 0.122 0.000 2.371 57 N HA 0.024 4.764 4.740 -0.001 0.000 0.243 57 N C -0.301 175.275 175.510 0.110 0.000 1.287 57 N CA 0.017 53.129 53.050 0.102 0.000 0.911 57 N CB 0.770 39.311 38.487 0.091 0.000 1.142 57 N HN -0.132 nan 8.380 nan 0.000 0.451 58 A N 1.282 124.122 122.820 0.034 0.000 2.462 58 A HA 0.102 4.422 4.320 -0.001 0.000 0.243 58 A C 1.470 178.971 177.584 -0.139 0.000 1.076 58 A CA -0.555 51.461 52.037 -0.034 0.000 0.773 58 A CB -0.158 18.829 19.000 -0.021 0.000 1.010 58 A HN 0.858 nan 8.150 nan 0.000 0.493 59 I N 2.863 123.236 120.570 -0.329 0.000 2.500 59 I HA -0.145 4.024 4.170 -0.001 0.000 0.252 59 I C 1.963 177.977 176.117 -0.173 0.000 1.142 59 I CA 1.424 62.390 61.300 -0.558 0.000 1.451 59 I CB -0.114 37.333 38.000 -0.921 0.000 1.093 59 I HN 0.849 nan 8.210 nan 0.000 0.430 60 I N -1.523 118.986 120.570 -0.101 0.000 2.530 60 I HA -0.278 3.891 4.170 -0.001 0.000 0.257 60 I C 1.632 177.727 176.117 -0.036 0.000 1.179 60 I CA 1.400 62.680 61.300 -0.033 0.000 1.440 60 I CB -0.967 37.023 38.000 -0.016 0.000 1.087 60 I HN 0.125 nan 8.210 nan 0.000 0.440 61 D N 2.362 122.732 120.400 -0.049 0.000 2.157 61 D HA -0.213 4.427 4.640 -0.001 0.000 0.191 61 D C 1.601 177.851 176.300 -0.084 0.000 1.004 61 D CA 2.087 56.059 54.000 -0.047 0.000 0.854 61 D CB -0.173 40.611 40.800 -0.026 0.000 0.936 61 D HN 0.591 nan 8.370 nan 0.000 0.446 62 D N -2.230 118.090 120.400 -0.133 0.000 2.454 62 D HA 0.038 4.677 4.640 -0.001 0.000 0.214 62 D C -0.180 175.772 176.300 -0.580 0.000 1.088 62 D CA 0.116 53.907 54.000 -0.348 0.000 0.855 62 D CB 0.417 40.969 40.800 -0.414 0.000 1.025 62 D HN 0.271 nan 8.370 nan 0.000 0.502 63 Y N 0.650 120.904 120.300 -0.077 0.000 2.442 63 Y HA 0.309 4.859 4.550 -0.001 0.000 0.344 63 Y C 0.247 176.145 175.900 -0.004 0.000 0.976 63 Y CA -1.132 56.941 58.100 -0.045 0.000 1.040 63 Y CB 2.044 40.446 38.460 -0.097 0.000 1.228 63 Y HN -0.423 nan 8.280 nan 0.000 0.451 64 K N 2.777 123.308 120.400 0.218 0.000 2.284 64 K HA 0.461 4.781 4.320 -0.001 0.000 0.287 64 K C -1.262 175.462 176.600 0.207 0.000 1.081 64 K CA -0.336 56.053 56.287 0.170 0.000 0.910 64 K CB 0.472 33.051 32.500 0.132 0.000 1.088 64 K HN 0.551 nan 8.250 nan 0.000 0.478 65 V N 5.465 125.453 119.914 0.124 0.000 2.356 65 V HA 0.009 4.129 4.120 -0.001 0.000 0.258 65 V C 1.045 177.200 176.094 0.102 0.000 1.065 65 V CA -0.419 61.938 62.300 0.095 0.000 0.935 65 V CB 0.285 32.120 31.823 0.020 0.000 1.061 65 V HN 0.954 nan 8.190 nan 0.000 0.484 66 T N 2.150 116.797 114.554 0.155 0.000 2.715 66 T HA 0.176 4.525 4.350 -0.001 0.000 0.320 66 T C 0.936 175.683 174.700 0.078 0.000 1.046 66 T CA 0.264 62.441 62.100 0.128 0.000 0.983 66 T CB 1.250 70.235 68.868 0.195 0.000 1.183 66 T HN 0.833 nan 8.240 nan 0.000 0.522 67 S N -1.121 114.619 115.700 0.068 0.000 3.031 67 S HA 0.196 4.665 4.470 -0.001 0.000 0.253 67 S C 0.220 174.846 174.600 0.043 0.000 0.996 67 S CA -0.625 57.601 58.200 0.044 0.000 1.098 67 S CB -0.113 63.109 63.200 0.037 0.000 1.042 67 S HN 0.795 nan 8.310 nan 0.000 0.593 68 Q N 2.220 122.054 119.800 0.057 0.000 2.313 68 Q HA 0.288 4.627 4.340 -0.001 0.000 0.266 68 Q C -0.619 175.402 176.000 0.036 0.000 0.989 68 Q CA 0.131 55.964 55.803 0.051 0.000 0.890 68 Q CB 1.269 30.048 28.738 0.068 0.000 1.200 68 Q HN 0.416 nan 8.270 nan 0.000 0.396 69 V N 6.310 126.241 119.914 0.029 0.000 2.546 69 V HA 0.090 4.209 4.120 -0.001 0.000 0.284 69 V C 1.368 177.474 176.094 0.021 0.000 1.050 69 V CA -0.083 62.230 62.300 0.021 0.000 0.981 69 V CB 1.126 32.961 31.823 0.020 0.000 0.990 69 V HN 0.816 nan 8.190 nan 0.000 0.474 70 L N 2.859 124.091 121.223 0.016 0.000 2.286 70 L HA 0.476 4.815 4.340 -0.001 0.000 0.203 70 L C 1.116 177.998 176.870 0.020 0.000 1.068 70 L CA 0.928 55.777 54.840 0.015 0.000 0.811 70 L CB -0.012 42.051 42.059 0.007 0.000 0.989 70 L HN 0.798 nan 8.230 nan 0.000 0.467 71 G N -0.724 108.088 108.800 0.019 0.000 2.731 71 G HA2 0.613 4.573 3.960 -0.001 0.000 0.298 71 G HA3 0.613 4.573 3.960 -0.001 0.000 0.298 71 G C -1.053 173.861 174.900 0.023 0.000 1.424 71 G CA -0.406 44.708 45.100 0.024 0.000 1.029 71 G HN -0.118 nan 8.290 nan 0.000 0.518 72 L N 1.223 122.462 121.223 0.026 0.000 2.760 72 L HA 0.976 5.315 4.340 -0.001 0.000 0.213 72 L C 1.106 177.993 176.870 0.028 0.000 2.003 72 L CA -0.153 54.703 54.840 0.026 0.000 2.737 72 L CB 0.689 42.766 42.059 0.029 0.000 2.794 72 L HN 1.176 nan 8.230 nan 0.000 0.633 73 G N -0.062 108.758 108.800 0.034 0.000 2.587 73 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.686 73 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.686 73 G C -0.289 174.633 174.900 0.037 0.000 1.236 73 G CA -0.234 44.891 45.100 0.042 0.000 0.820 73 G HN 0.885 nan 8.290 nan 0.000 0.645 74 I N -1.581 119.019 120.570 0.050 0.000 3.684 74 I HA 0.355 4.524 4.170 -0.001 0.000 0.308 74 I C 0.796 176.935 176.117 0.036 0.000 1.263 74 I CA 0.691 62.019 61.300 0.046 0.000 1.174 74 I CB -0.255 37.779 38.000 0.057 0.000 1.021 74 I HN 0.354 nan 8.210 nan 0.000 0.451 75 N N 0.589 119.293 118.700 0.007 0.000 2.166 75 N HA 0.393 5.132 4.740 -0.001 0.000 0.213 75 N C 0.329 175.816 175.510 -0.039 0.000 1.222 75 N CA 0.368 53.392 53.050 -0.043 0.000 0.900 75 N CB 1.000 39.397 38.487 -0.151 0.000 1.055 75 N HN 0.579 nan 8.380 nan 0.000 0.515 76 G N -0.113 108.678 108.800 -0.016 0.000 2.325 76 G HA2 0.282 4.241 3.960 -0.001 0.000 0.295 76 G HA3 0.282 4.241 3.960 -0.001 0.000 0.295 76 G C -2.079 172.819 174.900 -0.002 0.000 1.274 76 G CA -0.862 44.232 45.100 -0.011 0.000 0.857 76 G HN 0.181 nan 8.290 nan 0.000 0.499 77 K N -0.646 119.750 120.400 -0.008 0.000 2.565 77 K HA 0.659 4.978 4.320 -0.001 0.000 0.249 77 K C -1.386 175.208 176.600 -0.010 0.000 0.958 77 K CA -0.854 55.430 56.287 -0.004 0.000 0.806 77 K CB 2.623 35.120 32.500 -0.004 0.000 1.194 77 K HN 0.378 nan 8.250 nan 0.000 0.434 78 V N 5.083 124.997 119.914 0.000 0.000 2.385 78 V HA 0.264 4.383 4.120 -0.001 0.000 0.269 78 V C -0.153 175.937 176.094 -0.006 0.000 1.043 78 V CA -0.532 61.767 62.300 -0.002 0.000 0.906 78 V CB 0.512 32.343 31.823 0.013 0.000 0.995 78 V HN 0.647 nan 8.190 nan 0.000 0.467 79 L N 4.296 125.508 121.223 -0.019 0.000 2.344 79 L HA 0.537 4.876 4.340 -0.001 0.000 0.272 79 L C 0.167 177.025 176.870 -0.019 0.000 1.035 79 L CA -0.457 54.375 54.840 -0.014 0.000 0.807 79 L CB 1.615 43.660 42.059 -0.023 0.000 1.237 79 L HN 0.588 nan 8.230 nan 0.000 0.442 80 Q N 3.592 123.389 119.800 -0.004 0.000 2.279 80 Q HA 0.561 4.901 4.340 -0.001 0.000 0.256 80 Q C -0.911 175.085 176.000 -0.007 0.000 0.937 80 Q CA -0.332 55.447 55.803 -0.039 0.000 0.933 80 Q CB 1.202 29.922 28.738 -0.029 0.000 1.189 80 Q HN 0.576 nan 8.270 nan 0.000 0.417 81 I N -0.312 120.217 120.570 -0.069 0.000 3.145 81 I HA 0.668 4.837 4.170 -0.001 0.000 0.313 81 I C -1.542 174.559 176.117 -0.025 0.000 1.122 81 I CA -1.202 60.136 61.300 0.062 0.000 0.987 81 I CB 1.878 39.894 38.000 0.027 0.000 1.236 81 I HN 0.479 nan 8.210 nan 0.000 0.453 82 F N 1.800 121.894 119.950 0.240 0.000 2.563 82 F HA 0.426 4.952 4.527 -0.002 0.000 0.316 82 F C 0.221 176.218 175.800 0.328 0.000 1.076 82 F CA -0.618 57.557 58.000 0.292 0.000 0.921 82 F CB 1.634 40.734 39.000 0.166 0.000 1.209 82 F HN 0.592 nan 8.300 nan 0.000 0.462 83 N N 2.221 121.202 118.700 0.468 0.000 2.482 83 N HA 0.101 4.841 4.740 -0.001 0.000 0.260 83 N C 0.288 175.851 175.510 0.088 0.000 1.236 83 N CA 0.109 53.196 53.050 0.061 0.000 0.938 83 N CB 1.305 39.784 38.487 -0.013 0.000 1.128 83 N HN 0.721 nan 8.380 nan 0.000 0.448 84 K N 1.874 122.231 120.400 -0.072 0.000 2.029 84 K HA 0.026 4.345 4.320 -0.001 0.000 0.205 84 K C 2.045 178.634 176.600 -0.018 0.000 1.042 84 K CA 0.320 56.593 56.287 -0.022 0.000 0.949 84 K CB -0.080 32.386 32.500 -0.056 0.000 0.740 84 K HN 0.511 nan 8.250 nan 0.000 0.442 85 R N 0.553 121.017 120.500 -0.060 0.000 2.154 85 R HA -0.184 4.156 4.340 -0.001 0.000 0.236 85 R C 1.923 178.228 176.300 0.009 0.000 1.121 85 R CA 2.628 58.708 56.100 -0.033 0.000 0.915 85 R CB -0.611 29.657 30.300 -0.055 0.000 0.856 85 R HN 0.353 nan 8.270 nan 0.000 0.431 86 T N -2.707 111.869 114.554 0.036 0.000 3.122 86 T HA 0.077 4.426 4.350 -0.001 0.000 0.250 86 T C 0.783 175.555 174.700 0.121 0.000 1.067 86 T CA 0.561 62.706 62.100 0.076 0.000 0.966 86 T CB 0.427 69.353 68.868 0.098 0.000 1.002 86 T HN 0.466 nan 8.240 nan 0.000 0.542 87 Q N 0.043 119.926 119.800 0.140 0.000 2.305 87 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 87 Q C -0.013 176.190 176.000 0.339 0.000 0.663 87 Q CA 1.473 57.393 55.803 0.194 0.000 1.389 87 Q CB -1.724 27.085 28.738 0.119 0.000 1.566 87 Q HN 0.843 nan 8.270 nan 0.000 0.755 88 E N 0.658 121.056 120.200 0.329 0.000 2.390 88 E HA 0.145 4.494 4.350 -0.001 0.000 0.261 88 E C -0.568 176.208 176.600 0.293 0.000 1.076 88 E CA -0.196 56.381 56.400 0.295 0.000 0.905 88 E CB 0.601 30.468 29.700 0.278 0.000 0.984 88 E HN 0.104 nan 8.360 nan 0.000 0.427 89 K N 2.012 122.367 120.400 -0.076 0.000 2.298 89 K HA 0.273 4.592 4.320 -0.001 0.000 0.280 89 K C -1.126 175.177 176.600 -0.496 0.000 1.032 89 K CA 0.226 56.280 56.287 -0.388 0.000 0.958 89 K CB 0.406 32.704 32.500 -0.336 0.000 0.978 89 K HN 0.228 nan 8.250 nan 0.000 0.472 90 F N 0.507 120.278 119.950 -0.299 0.000 2.662 90 F HA 0.517 5.043 4.527 -0.001 0.000 0.312 90 F C -0.422 175.268 175.800 -0.184 0.000 1.113 90 F CA -0.970 56.931 58.000 -0.164 0.000 0.951 90 F CB 1.713 40.663 39.000 -0.084 0.000 1.344 90 F HN 0.448 nan 8.300 nan 0.000 0.462 91 A N 1.564 124.430 122.820 0.077 0.000 2.325 91 A HA 0.873 5.192 4.320 -0.001 0.000 0.333 91 A C -1.927 175.639 177.584 -0.031 0.000 1.155 91 A CA -0.618 51.419 52.037 -0.000 0.000 0.814 91 A CB 1.514 20.514 19.000 0.000 0.000 1.206 91 A HN 0.749 nan 8.150 nan 0.000 0.482 92 L N 1.106 122.296 121.223 -0.055 0.000 2.409 92 L HA 0.664 5.003 4.340 -0.001 0.000 0.272 92 L C -0.569 176.267 176.870 -0.057 0.000 0.980 92 L CA -0.259 54.529 54.840 -0.086 0.000 0.826 92 L CB 1.738 43.719 42.059 -0.129 0.000 1.268 92 L HN 0.718 nan 8.230 nan 0.000 0.407 93 K N 6.026 126.396 120.400 -0.049 0.000 2.324 93 K HA 0.724 5.043 4.320 -0.001 0.000 0.253 93 K C -1.393 175.177 176.600 -0.049 0.000 0.932 93 K CA -0.792 55.476 56.287 -0.032 0.000 0.799 93 K CB 1.530 34.033 32.500 0.004 0.000 1.154 93 K HN 0.849 nan 8.250 nan 0.000 0.425 94 M N 4.228 123.792 119.600 -0.059 0.000 2.190 94 M HA 0.446 4.926 4.480 -0.001 0.000 0.312 94 M C -1.543 174.729 176.300 -0.047 0.000 0.990 94 M CA -0.884 54.370 55.300 -0.076 0.000 0.927 94 M CB 1.226 33.738 32.600 -0.146 0.000 1.571 94 M HN 0.300 nan 8.290 nan 0.000 0.427 95 L N 2.722 123.928 121.223 -0.028 0.000 2.365 95 L HA 0.469 4.808 4.340 -0.001 0.000 0.273 95 L C 0.036 176.909 176.870 0.005 0.000 1.000 95 L CA -0.841 53.993 54.840 -0.010 0.000 0.819 95 L CB 2.317 44.374 42.059 -0.004 0.000 1.284 95 L HN 0.766 nan 8.230 nan 0.000 0.418 96 Q N 2.333 122.143 119.800 0.017 0.000 2.263 96 Q HA -0.040 4.299 4.340 -0.001 0.000 0.289 96 Q C -0.467 175.545 176.000 0.020 0.000 1.061 96 Q CA 0.244 56.064 55.803 0.029 0.000 0.927 96 Q CB 0.752 29.509 28.738 0.031 0.000 1.154 96 Q HN 0.376 nan 8.270 nan 0.000 0.378 97 D N 2.378 122.791 120.400 0.022 0.000 2.383 97 D HA 0.132 4.771 4.640 -0.001 0.000 0.252 97 D C -0.408 175.900 176.300 0.014 0.000 1.166 97 D CA -0.064 53.945 54.000 0.014 0.000 0.879 97 D CB 0.402 41.211 40.800 0.014 0.000 1.164 97 D HN 0.637 nan 8.370 nan 0.000 0.462 98 C N 2.339 121.645 119.300 0.010 0.000 3.127 98 C HA 0.544 5.004 4.460 -0.001 0.000 0.370 98 C C -2.076 172.920 174.990 0.009 0.000 3.214 98 C CA -0.713 58.311 59.018 0.010 0.000 1.228 98 C CB 0.609 28.356 27.740 0.012 0.000 3.625 98 C HN 0.397 nan 8.230 nan 0.000 0.433 99 P HA 0.201 nan 4.420 nan 0.000 0.245 99 P C 1.144 178.453 177.300 0.015 0.000 1.199 99 P CA 1.075 64.182 63.100 0.011 0.000 0.807 99 P CB 0.019 31.726 31.700 0.011 0.000 1.002 100 K N 0.261 120.670 120.400 0.015 0.000 2.097 100 K HA -0.006 4.313 4.320 -0.001 0.000 0.205 100 K C 2.019 178.628 176.600 0.014 0.000 1.050 100 K CA 1.502 57.798 56.287 0.015 0.000 0.938 100 K CB -0.445 32.062 32.500 0.011 0.000 0.718 100 K HN 0.033 nan 8.250 nan 0.000 0.442 101 A N 1.051 123.878 122.820 0.012 0.000 2.016 101 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 101 A C 1.845 179.439 177.584 0.018 0.000 1.162 101 A CA 0.810 52.854 52.037 0.013 0.000 0.662 101 A CB -0.113 18.892 19.000 0.008 0.000 0.812 101 A HN 0.177 nan 8.150 nan 0.000 0.450 102 R N -1.226 119.283 120.500 0.014 0.000 2.210 102 R HA 0.074 4.414 4.340 -0.001 0.000 0.203 102 R C 2.256 178.571 176.300 0.025 0.000 1.010 102 R CA 0.796 56.902 56.100 0.010 0.000 1.008 102 R CB -0.116 30.185 30.300 0.001 0.000 0.923 102 R HN 0.435 nan 8.270 nan 0.000 0.469 103 R N 1.675 122.195 120.500 0.033 0.000 2.070 103 R HA -0.175 4.164 4.340 -0.001 0.000 0.232 103 R C 2.158 178.503 176.300 0.074 0.000 1.138 103 R CA 1.971 58.100 56.100 0.049 0.000 0.936 103 R CB -0.132 30.195 30.300 0.044 0.000 0.839 103 R HN 0.211 nan 8.270 nan 0.000 0.429 104 E N -0.568 119.677 120.200 0.075 0.000 2.204 104 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 104 E C 1.558 178.238 176.600 0.134 0.000 0.990 104 E CA 1.248 57.719 56.400 0.118 0.000 0.821 104 E CB 0.134 29.889 29.700 0.093 0.000 0.750 104 E HN 0.230 nan 8.360 nan 0.000 0.477 105 V N 0.760 120.726 119.914 0.086 0.000 2.407 105 V HA -0.157 3.962 4.120 -0.001 0.000 0.245 105 V C 2.285 178.441 176.094 0.103 0.000 1.041 105 V CA 1.809 64.150 62.300 0.069 0.000 1.040 105 V CB -0.322 31.505 31.823 0.008 0.000 0.671 105 V HN 0.265 nan 8.190 nan 0.000 0.455 106 E N 0.691 120.946 120.200 0.091 0.000 2.012 106 E HA -0.205 4.145 4.350 -0.001 0.000 0.197 106 E C 2.066 178.765 176.600 0.165 0.000 1.007 106 E CA 1.838 58.312 56.400 0.123 0.000 0.816 106 E CB -0.512 29.239 29.700 0.085 0.000 0.762 106 E HN 0.472 nan 8.360 nan 0.000 0.451 107 L N -0.432 120.871 121.223 0.132 0.000 1.944 107 L HA -0.255 4.084 4.340 -0.001 0.000 0.218 107 L C 2.661 179.527 176.870 -0.007 0.000 1.075 107 L CA 2.177 57.089 54.840 0.120 0.000 0.767 107 L CB -1.125 41.059 42.059 0.208 0.000 0.890 107 L HN 0.414 nan 8.230 nan 0.000 0.434 108 H N -0.977 117.921 119.070 -0.287 0.000 2.400 108 H HA -0.305 4.250 4.556 -0.002 0.000 0.295 108 H C 2.206 177.360 175.328 -0.290 0.000 1.118 108 H CA 1.961 57.599 56.048 -0.683 0.000 1.256 108 H CB -0.067 29.432 29.762 -0.439 0.000 1.365 108 H HN 0.491 nan 8.280 nan 0.000 0.502 109 W N 1.754 122.999 121.300 -0.092 0.000 2.354 109 W HA -0.184 4.476 4.660 -0.001 0.000 0.315 109 W C 2.033 178.533 176.519 -0.032 0.000 1.206 109 W CA 1.157 58.452 57.345 -0.084 0.000 1.290 109 W CB -0.300 29.117 29.460 -0.072 0.000 1.152 109 W HN 0.177 nan 8.180 nan 0.000 0.489 110 R N 0.385 120.883 120.500 -0.004 0.000 2.139 110 R HA -0.168 4.171 4.340 -0.001 0.000 0.243 110 R C 2.224 178.524 176.300 0.000 0.000 1.145 110 R CA 1.669 57.745 56.100 -0.040 0.000 0.976 110 R CB -0.878 29.478 30.300 0.092 0.000 0.866 110 R HN 0.188 nan 8.270 nan 0.000 0.449 111 A N 0.209 123.017 122.820 -0.020 0.000 2.235 111 A HA 0.007 4.326 4.320 -0.001 0.000 0.208 111 A C 1.832 179.369 177.584 -0.078 0.000 1.172 111 A CA 0.682 52.757 52.037 0.063 0.000 0.786 111 A CB 0.058 19.029 19.000 -0.049 0.000 0.804 111 A HN 0.175 nan 8.150 nan 0.000 0.479 112 S N -0.589 114.980 115.700 -0.217 0.000 2.470 112 S HA -0.075 4.395 4.470 -0.001 0.000 0.225 112 S C 1.852 176.255 174.600 -0.328 0.000 1.006 112 S CA 0.893 58.938 58.200 -0.259 0.000 0.934 112 S CB -0.084 62.898 63.200 -0.363 0.000 0.778 112 S HN 0.607 nan 8.310 nan 0.000 0.517 113 Q N 1.520 121.092 119.800 -0.380 0.000 2.133 113 Q HA -0.141 4.198 4.340 -0.001 0.000 0.208 113 Q C 1.057 176.750 176.000 -0.511 0.000 0.991 113 Q CA 1.054 56.619 55.803 -0.396 0.000 0.867 113 Q CB -0.739 27.840 28.738 -0.265 0.000 0.911 113 Q HN 0.598 nan 8.270 nan 0.000 0.417 114 C N 1.882 120.766 119.300 -0.693 0.000 2.585 114 C HA 0.228 4.688 4.460 -0.001 0.000 0.406 114 C C -1.054 173.765 174.990 -0.285 0.000 1.312 114 C CA -1.576 57.092 59.018 -0.583 0.000 1.924 114 C CB 0.413 27.827 27.740 -0.543 0.000 2.578 114 C HN 0.500 nan 8.230 nan 0.000 0.580 115 P HA -0.139 nan 4.420 nan 0.000 0.218 115 P C 0.759 177.889 177.300 -0.283 0.000 1.149 115 P CA 1.674 64.605 63.100 -0.282 0.000 0.817 115 P CB -0.192 31.291 31.700 -0.361 0.000 0.785 116 H N -0.627 118.407 119.070 -0.059 0.000 2.566 116 H HA 0.188 4.743 4.556 -0.001 0.000 0.280 116 H C 0.652 175.973 175.328 -0.012 0.000 1.042 116 H CA 0.229 56.257 56.048 -0.033 0.000 1.168 116 H CB -0.027 29.721 29.762 -0.023 0.000 1.340 116 H HN 0.156 nan 8.280 nan 0.000 0.597 117 I N 0.869 121.480 120.570 0.068 0.000 2.509 117 I HA 0.047 4.216 4.170 -0.001 0.000 0.293 117 I C 0.504 176.673 176.117 0.086 0.000 1.020 117 I CA -0.920 60.447 61.300 0.112 0.000 1.088 117 I CB 2.616 40.695 38.000 0.131 0.000 1.267 117 I HN -0.220 nan 8.210 nan 0.000 0.430 118 V N 7.180 127.181 119.914 0.145 0.000 2.509 118 V HA 0.014 4.133 4.120 -0.001 0.000 0.297 118 V C 0.898 177.079 176.094 0.144 0.000 1.014 118 V CA 0.127 62.511 62.300 0.139 0.000 1.127 118 V CB 0.156 32.086 31.823 0.178 0.000 0.925 118 V HN 0.793 nan 8.190 nan 0.000 0.480 119 R N 5.628 126.152 120.500 0.040 0.000 2.590 119 R HA 0.324 4.663 4.340 -0.001 0.000 0.274 119 R C -0.253 176.036 176.300 -0.018 0.000 1.061 119 R CA -0.274 55.819 56.100 -0.012 0.000 1.081 119 R CB 0.443 30.727 30.300 -0.027 0.000 0.984 119 R HN 0.788 nan 8.270 nan 0.000 0.448 120 I N 5.026 125.564 120.570 -0.054 0.000 2.321 120 I HA 0.043 4.212 4.170 -0.001 0.000 0.291 120 I C 1.015 177.202 176.117 0.117 0.000 0.998 120 I CA -0.426 60.859 61.300 -0.025 0.000 1.227 120 I CB 1.817 39.783 38.000 -0.056 0.000 1.368 120 I HN 0.579 nan 8.210 nan 0.000 0.466 121 V N 5.029 125.005 119.914 0.104 0.000 2.300 121 V HA 0.011 4.130 4.120 -0.001 0.000 0.241 121 V C 0.372 176.514 176.094 0.079 0.000 1.034 121 V CA 1.416 63.798 62.300 0.138 0.000 1.021 121 V CB -0.206 31.734 31.823 0.195 0.000 0.662 121 V HN 0.707 nan 8.190 nan 0.000 0.458 122 D N -1.486 118.906 120.400 -0.014 0.000 2.645 122 D HA 0.583 5.222 4.640 -0.001 0.000 0.228 122 D C -1.298 174.874 176.300 -0.213 0.000 1.148 122 D CA -0.107 53.799 54.000 -0.158 0.000 0.860 122 D CB 3.064 43.754 40.800 -0.182 0.000 1.548 122 D HN -0.045 nan 8.370 nan 0.000 0.460 123 V N 1.864 121.565 119.914 -0.354 0.000 2.588 123 V HA 0.395 4.515 4.120 -0.001 0.000 0.304 123 V C -1.164 174.707 176.094 -0.372 0.000 1.042 123 V CA -0.733 61.408 62.300 -0.266 0.000 0.877 123 V CB 1.357 33.044 31.823 -0.226 0.000 0.996 123 V HN 0.412 nan 8.190 nan 0.000 0.425 124 Y N 1.663 121.907 120.300 -0.093 0.000 2.377 124 Y HA 0.497 5.046 4.550 -0.002 0.000 0.339 124 Y C 0.386 176.251 175.900 -0.059 0.000 1.011 124 Y CA -0.669 57.391 58.100 -0.067 0.000 1.093 124 Y CB 1.716 40.148 38.460 -0.047 0.000 1.201 124 Y HN 0.644 nan 8.280 nan 0.000 0.455 125 E N 3.471 123.729 120.200 0.097 0.000 2.081 125 E HA 0.308 4.657 4.350 -0.001 0.000 0.276 125 E C -1.193 175.456 176.600 0.082 0.000 0.950 125 E CA -0.098 56.338 56.400 0.060 0.000 0.776 125 E CB 0.361 30.070 29.700 0.015 0.000 1.094 125 E HN 0.830 nan 8.360 nan 0.000 0.402 126 N N 2.901 121.644 118.700 0.072 0.000 2.701 126 N HA 0.426 5.165 4.740 -0.001 0.000 0.290 126 N C -1.719 173.828 175.510 0.062 0.000 1.338 126 N CA -0.852 52.236 53.050 0.062 0.000 0.799 126 N CB 1.082 39.591 38.487 0.038 0.000 1.491 126 N HN 0.238 nan 8.380 nan 0.000 0.540 127 L N 1.766 123.028 121.223 0.066 0.000 2.313 127 L HA 0.441 4.781 4.340 -0.001 0.000 0.283 127 L C -1.573 175.375 176.870 0.129 0.000 1.013 127 L CA -0.500 54.384 54.840 0.073 0.000 0.816 127 L CB 0.498 42.580 42.059 0.039 0.000 1.236 127 L HN 0.506 nan 8.230 nan 0.000 0.419 128 Y N 4.364 124.660 120.300 -0.007 0.000 2.331 128 Y HA 0.551 5.102 4.550 0.001 0.000 0.326 128 Y C 0.503 176.400 175.900 -0.005 0.000 1.020 128 Y CA -0.662 57.432 58.100 -0.009 0.000 1.136 128 Y CB 1.575 40.029 38.460 -0.011 0.000 1.157 128 Y HN 0.815 nan 8.280 nan 0.000 0.444 129 A N 4.199 126.650 122.820 -0.614 0.000 2.415 129 A HA -0.037 4.282 4.320 -0.001 0.000 0.292 129 A C 1.738 179.209 177.584 -0.188 0.000 1.452 129 A CA 1.754 53.531 52.037 -0.432 0.000 0.750 129 A CB -2.031 16.641 19.000 -0.547 0.000 1.099 129 A HN 2.484 nan 8.150 nan 0.000 0.391 130 G N -1.187 107.547 108.800 -0.110 0.000 2.230 130 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.270 130 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.270 130 G C 0.390 175.278 174.900 -0.020 0.000 0.987 130 G CA 1.114 46.184 45.100 -0.050 0.000 0.664 130 G HN 1.117 nan 8.290 nan 0.000 0.539 131 R N 0.286 120.782 120.500 -0.008 0.000 2.410 131 R HA 0.372 4.711 4.340 -0.001 0.000 0.288 131 R C 0.520 176.856 176.300 0.059 0.000 1.051 131 R CA -0.643 55.478 56.100 0.036 0.000 1.021 131 R CB 0.936 31.277 30.300 0.068 0.000 1.032 131 R HN 0.341 nan 8.270 nan 0.000 0.481 132 K N 2.480 122.906 120.400 0.044 0.000 2.297 132 K HA 0.208 4.528 4.320 -0.001 0.000 0.286 132 K C -1.051 175.580 176.600 0.051 0.000 1.053 132 K CA -0.162 56.151 56.287 0.043 0.000 0.940 132 K CB 0.484 33.000 32.500 0.027 0.000 1.019 132 K HN 0.560 nan 8.250 nan 0.000 0.475 133 C N 4.858 124.191 119.300 0.056 0.000 2.698 133 C HA 0.422 4.881 4.460 -0.001 0.000 0.309 133 C C -0.420 174.589 174.990 0.032 0.000 1.186 133 C CA -1.061 57.985 59.018 0.047 0.000 1.474 133 C CB 0.926 28.705 27.740 0.064 0.000 2.020 133 C HN 0.770 nan 8.230 nan 0.000 0.474 134 L N 3.275 124.508 121.223 0.017 0.000 2.290 134 L HA 0.547 4.886 4.340 -0.001 0.000 0.284 134 L C -0.548 176.323 176.870 0.002 0.000 1.078 134 L CA 0.072 54.918 54.840 0.010 0.000 0.815 134 L CB 0.264 42.322 42.059 -0.002 0.000 1.162 134 L HN 0.480 nan 8.230 nan 0.000 0.435 135 L N 5.550 126.789 121.223 0.026 0.000 2.356 135 L HA 0.573 4.912 4.340 -0.001 0.000 0.277 135 L C -0.572 176.315 176.870 0.028 0.000 0.996 135 L CA -0.408 54.436 54.840 0.008 0.000 0.822 135 L CB 2.057 44.109 42.059 -0.011 0.000 1.256 135 L HN 0.503 nan 8.230 nan 0.000 0.413 136 I N 3.748 124.303 120.570 -0.024 0.000 2.382 136 I HA 0.295 4.465 4.170 -0.001 0.000 0.285 136 I C -0.334 175.740 176.117 -0.070 0.000 1.007 136 I CA -0.785 60.486 61.300 -0.049 0.000 1.142 136 I CB 1.987 39.949 38.000 -0.063 0.000 1.289 136 I HN 0.209 nan 8.210 nan 0.000 0.453 137 V N 7.586 127.450 119.914 -0.083 0.000 2.389 137 V HA 0.327 4.447 4.120 -0.001 0.000 0.264 137 V C 0.396 176.475 176.094 -0.024 0.000 1.049 137 V CA -0.156 62.074 62.300 -0.117 0.000 0.932 137 V CB 0.676 32.332 31.823 -0.278 0.000 1.011 137 V HN 0.660 nan 8.190 nan 0.000 0.475 138 M N 3.389 123.000 119.600 0.017 0.000 2.578 138 M HA 0.620 5.100 4.480 -0.001 0.000 0.321 138 M C 0.144 176.518 176.300 0.124 0.000 1.182 138 M CA -0.826 54.502 55.300 0.046 0.000 0.965 138 M CB 1.457 34.062 32.600 0.008 0.000 1.694 138 M HN 0.708 nan 8.290 nan 0.000 0.461 139 E N 0.422 120.679 120.200 0.095 0.000 2.537 139 E HA -0.016 4.334 4.350 -0.001 0.000 0.269 139 E C -1.021 175.539 176.600 -0.067 0.000 1.038 139 E CA -0.402 55.988 56.400 -0.017 0.000 0.977 139 E CB 0.637 30.315 29.700 -0.036 0.000 0.973 139 E HN 0.711 nan 8.360 nan 0.000 0.456 140 C N 5.348 124.535 119.300 -0.188 0.000 2.246 140 C HA 0.401 4.861 4.460 -0.001 0.000 0.329 140 C C -0.359 174.572 174.990 -0.099 0.000 1.221 140 C CA -0.668 58.263 59.018 -0.145 0.000 1.697 140 C CB -1.681 25.920 27.740 -0.231 0.000 2.312 140 C HN 0.625 nan 8.230 nan 0.000 0.509 141 L N 7.612 128.809 121.223 -0.043 0.000 2.257 141 L HA 0.421 4.760 4.340 -0.001 0.000 0.290 141 L C 0.960 177.830 176.870 -0.001 0.000 1.044 141 L CA 0.266 55.098 54.840 -0.013 0.000 0.810 141 L CB 0.882 42.948 42.059 0.012 0.000 1.193 141 L HN 0.720 nan 8.230 nan 0.000 0.425 142 D N 1.630 122.033 120.400 0.004 0.000 2.571 142 D HA 0.064 4.703 4.640 -0.001 0.000 0.239 142 D C 1.068 177.387 176.300 0.032 0.000 1.267 142 D CA -0.008 53.997 54.000 0.008 0.000 0.823 142 D CB 0.969 41.760 40.800 -0.015 0.000 1.056 142 D HN 0.630 nan 8.370 nan 0.000 0.494 143 G N 0.248 109.089 108.800 0.068 0.000 2.939 143 G HA2 0.410 4.369 3.960 -0.001 0.000 0.210 143 G HA3 0.410 4.369 3.960 -0.001 0.000 0.210 143 G C 0.981 175.954 174.900 0.123 0.000 1.160 143 G CA 0.268 45.425 45.100 0.095 0.000 0.770 143 G HN 0.654 nan 8.290 nan 0.000 0.543 144 G N -0.046 108.817 108.800 0.105 0.000 2.829 144 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.628 144 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.628 144 G C -0.345 174.631 174.900 0.127 0.000 1.412 144 G CA -0.493 44.664 45.100 0.094 0.000 0.864 144 G HN 0.442 nan 8.290 nan 0.000 0.544 145 E N -0.245 120.002 120.200 0.077 0.000 2.390 145 E HA 0.289 4.638 4.350 -0.001 0.000 0.261 145 E C 1.608 178.241 176.600 0.056 0.000 1.076 145 E CA -0.341 56.071 56.400 0.020 0.000 0.905 145 E CB 1.061 30.756 29.700 -0.008 0.000 0.984 145 E HN 0.575 nan 8.360 nan 0.000 0.427 146 L N 2.575 123.740 121.223 -0.097 0.000 1.976 146 L HA -0.284 4.055 4.340 -0.001 0.000 0.223 146 L C 1.713 178.658 176.870 0.125 0.000 1.081 146 L CA 1.951 56.748 54.840 -0.071 0.000 0.784 146 L CB -0.633 41.206 42.059 -0.366 0.000 0.896 146 L HN 0.699 nan 8.230 nan 0.000 0.438 147 F N -1.299 118.666 119.950 0.025 0.000 2.325 147 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 147 F C 2.385 178.180 175.800 -0.007 0.000 1.090 147 F CA 0.375 58.368 58.000 -0.012 0.000 1.392 147 F CB -0.350 38.644 39.000 -0.010 0.000 1.053 147 F HN 0.133 nan 8.300 nan 0.000 0.521 148 S N 0.488 116.301 115.700 0.189 0.000 2.351 148 S HA -0.264 4.205 4.470 -0.001 0.000 0.220 148 S C 1.880 176.532 174.600 0.087 0.000 1.035 148 S CA 1.390 59.658 58.200 0.114 0.000 1.031 148 S CB -0.435 62.819 63.200 0.091 0.000 0.928 148 S HN 0.227 nan 8.310 nan 0.000 0.433 149 R N 0.817 121.384 120.500 0.111 0.000 2.091 149 R HA -0.024 4.316 4.340 -0.001 0.000 0.238 149 R C 1.950 178.260 176.300 0.017 0.000 1.136 149 R CA 1.242 57.374 56.100 0.053 0.000 0.959 149 R CB -0.452 29.876 30.300 0.047 0.000 0.856 149 R HN 0.302 nan 8.270 nan 0.000 0.437 150 I N 0.724 121.310 120.570 0.027 0.000 2.353 150 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 150 I C 2.335 178.387 176.117 -0.108 0.000 1.119 150 I CA 1.355 62.585 61.300 -0.117 0.000 1.417 150 I CB -1.331 36.476 38.000 -0.321 0.000 1.078 150 I HN 0.416 nan 8.210 nan 0.000 0.421 151 Q N 0.646 120.420 119.800 -0.043 0.000 2.172 151 Q HA -0.202 4.138 4.340 -0.001 0.000 0.200 151 Q C 1.102 177.091 176.000 -0.018 0.000 0.964 151 Q CA 1.441 57.222 55.803 -0.036 0.000 0.855 151 Q CB 0.126 28.863 28.738 -0.001 0.000 0.918 151 Q HN 0.361 nan 8.270 nan 0.000 0.444 152 D N 0.667 121.063 120.400 -0.006 0.000 2.347 152 D HA -0.055 4.585 4.640 -0.001 0.000 0.213 152 D C 0.306 176.600 176.300 -0.010 0.000 0.985 152 D CA 0.272 54.270 54.000 -0.003 0.000 0.879 152 D CB -0.040 40.762 40.800 0.004 0.000 0.919 152 D HN 0.231 nan 8.370 nan 0.000 0.526 153 R N 0.769 121.260 120.500 -0.015 0.000 2.343 153 R HA 0.170 4.509 4.340 -0.001 0.000 0.326 153 R C 1.020 177.317 176.300 -0.004 0.000 1.055 153 R CA 0.162 56.257 56.100 -0.009 0.000 0.961 153 R CB 0.356 30.656 30.300 0.000 0.000 0.978 153 R HN -0.061 nan 8.270 nan 0.000 0.443 154 G N 3.022 111.819 108.800 -0.005 0.000 2.537 154 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.220 154 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.220 154 G C 0.887 175.786 174.900 -0.003 0.000 1.111 154 G CA 0.894 45.992 45.100 -0.004 0.000 0.748 154 G HN 0.892 nan 8.290 nan 0.000 0.564 155 D N -0.937 119.463 120.400 -0.001 0.000 2.394 155 D HA 0.008 4.647 4.640 -0.001 0.000 0.226 155 D C 0.454 176.754 176.300 -0.000 0.000 0.990 155 D CA 0.156 54.156 54.000 -0.001 0.000 0.902 155 D CB -0.234 40.566 40.800 -0.001 0.000 1.038 155 D HN 0.165 nan 8.370 nan 0.000 0.499 156 Q N -0.302 119.503 119.800 0.009 0.000 2.430 156 Q HA -0.070 4.270 4.340 -0.001 0.000 0.333 156 Q C -0.603 175.410 176.000 0.022 0.000 1.447 156 Q CA 0.838 56.650 55.803 0.016 0.000 0.852 156 Q CB -2.040 26.695 28.738 -0.005 0.000 1.101 156 Q HN 0.481 nan 8.270 nan 0.000 0.345 157 A N 1.061 123.914 122.820 0.055 0.000 2.843 157 A HA 0.474 4.793 4.320 -0.001 0.000 0.248 157 A C -0.663 176.971 177.584 0.082 0.000 0.904 157 A CA -0.557 51.502 52.037 0.037 0.000 1.091 157 A CB 0.335 19.338 19.000 0.004 0.000 1.208 157 A HN 0.400 nan 8.150 nan 0.000 0.476 158 F N 2.792 122.718 119.950 -0.041 0.000 2.578 158 F HA 0.418 4.944 4.527 -0.001 0.000 0.376 158 F C 0.975 176.753 175.800 -0.037 0.000 1.085 158 F CA 1.030 59.013 58.000 -0.030 0.000 1.260 158 F CB 0.779 39.764 39.000 -0.025 0.000 1.095 158 F HN 0.331 nan 8.300 nan 0.000 0.573 159 T N 1.722 115.941 114.554 -0.558 0.000 2.940 159 T HA 0.254 4.603 4.350 -0.001 0.000 0.288 159 T C 0.916 175.309 174.700 -0.511 0.000 1.033 159 T CA -0.679 61.178 62.100 -0.405 0.000 1.033 159 T CB 1.531 70.253 68.868 -0.244 0.000 1.079 159 T HN 0.784 nan 8.240 nan 0.000 0.496 160 E N 0.280 120.330 120.200 -0.250 0.000 2.187 160 E HA -0.278 4.072 4.350 -0.001 0.000 0.199 160 E C 2.098 178.590 176.600 -0.180 0.000 1.004 160 E CA 1.249 57.586 56.400 -0.105 0.000 0.813 160 E CB 0.022 29.746 29.700 0.040 0.000 0.736 160 E HN 0.669 nan 8.360 nan 0.000 0.468 161 R N 0.763 121.116 120.500 -0.245 0.000 2.066 161 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 161 R C 2.045 178.155 176.300 -0.317 0.000 1.131 161 R CA 1.963 57.888 56.100 -0.291 0.000 0.955 161 R CB -0.059 30.111 30.300 -0.216 0.000 0.851 161 R HN 0.201 nan 8.270 nan 0.000 0.432 162 E N -0.054 119.927 120.200 -0.365 0.000 2.130 162 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 162 E C 1.970 178.422 176.600 -0.246 0.000 0.998 162 E CA 1.286 57.482 56.400 -0.339 0.000 0.806 162 E CB -0.254 29.162 29.700 -0.474 0.000 0.738 162 E HN 0.512 nan 8.360 nan 0.000 0.459 163 A N 1.144 123.752 122.820 -0.354 0.000 1.877 163 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 163 A C 2.343 179.936 177.584 0.016 0.000 1.186 163 A CA 1.710 53.770 52.037 0.038 0.000 0.620 163 A CB -0.704 18.389 19.000 0.155 0.000 0.822 163 A HN 0.196 nan 8.150 nan 0.000 0.443 164 S N -0.496 114.994 115.700 -0.350 0.000 2.365 164 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 164 S C 1.922 176.312 174.600 -0.350 0.000 1.039 164 S CA 1.941 59.665 58.200 -0.795 0.000 1.033 164 S CB -0.370 62.090 63.200 -1.234 0.000 0.887 164 S HN 0.676 nan 8.310 nan 0.000 0.447 165 E N 0.194 120.251 120.200 -0.238 0.000 2.110 165 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 165 E C 2.005 178.587 176.600 -0.031 0.000 0.988 165 E CA 1.387 57.716 56.400 -0.119 0.000 0.804 165 E CB -0.202 29.447 29.700 -0.085 0.000 0.745 165 E HN 0.565 nan 8.360 nan 0.000 0.458 166 I N 0.093 120.685 120.570 0.037 0.000 2.353 166 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 166 I C 2.295 178.446 176.117 0.056 0.000 1.119 166 I CA 0.633 61.981 61.300 0.080 0.000 1.417 166 I CB -0.035 38.077 38.000 0.186 0.000 1.078 166 I HN 0.140 nan 8.210 nan 0.000 0.421 167 M N 0.776 120.445 119.600 0.115 0.000 2.229 167 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 167 M C 2.115 178.528 176.300 0.188 0.000 1.063 167 M CA 1.696 57.121 55.300 0.209 0.000 1.114 167 M CB -0.420 32.411 32.600 0.385 0.000 1.387 167 M HN -0.016 nan 8.290 nan 0.000 0.420 168 K N -0.708 119.727 120.400 0.057 0.000 2.057 168 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 168 K C 1.834 178.404 176.600 -0.049 0.000 1.049 168 K CA 1.877 58.176 56.287 0.021 0.000 0.931 168 K CB -0.095 32.372 32.500 -0.055 0.000 0.714 168 K HN 0.463 nan 8.250 nan 0.000 0.440 169 S N 0.590 116.188 115.700 -0.170 0.000 2.371 169 S HA -0.089 4.381 4.470 -0.001 0.000 0.224 169 S C 2.011 176.396 174.600 -0.359 0.000 1.029 169 S CA 1.072 58.978 58.200 -0.491 0.000 0.978 169 S CB -0.549 62.263 63.200 -0.647 0.000 0.833 169 S HN 0.308 nan 8.310 nan 0.000 0.466 170 I N 2.604 123.072 120.570 -0.170 0.000 2.361 170 I HA -0.069 4.101 4.170 -0.001 0.000 0.251 170 I C 2.849 178.909 176.117 -0.095 0.000 1.133 170 I CA 1.048 62.270 61.300 -0.131 0.000 1.413 170 I CB -1.091 36.848 38.000 -0.101 0.000 1.073 170 I HN 0.450 nan 8.210 nan 0.000 0.424 171 G N 0.773 109.574 108.800 0.002 0.000 2.440 171 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 171 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 171 G C 1.534 176.459 174.900 0.043 0.000 1.154 171 G CA 0.694 45.849 45.100 0.092 0.000 0.767 171 G HN 0.447 nan 8.290 nan 0.000 0.552 172 E N 0.713 120.922 120.200 0.015 0.000 2.046 172 E HA -0.004 4.345 4.350 -0.001 0.000 0.190 172 E C 3.014 179.678 176.600 0.107 0.000 0.982 172 E CA 0.661 57.106 56.400 0.076 0.000 0.800 172 E CB -0.285 29.478 29.700 0.107 0.000 0.756 172 E HN 0.376 nan 8.360 nan 0.000 0.449 173 A N 2.078 124.943 122.820 0.074 0.000 1.903 173 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 173 A C 2.204 179.831 177.584 0.073 0.000 1.191 173 A CA 1.442 53.545 52.037 0.111 0.000 0.638 173 A CB -0.591 18.447 19.000 0.064 0.000 0.823 173 A HN 0.128 nan 8.150 nan 0.000 0.451 174 I N 0.100 120.635 120.570 -0.059 0.000 2.226 174 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 174 I C 2.673 178.664 176.117 -0.211 0.000 1.100 174 I CA 2.020 63.192 61.300 -0.214 0.000 1.374 174 I CB -1.558 36.230 38.000 -0.354 0.000 1.057 174 I HN 0.696 nan 8.210 nan 0.000 0.413 175 Q N 0.304 120.076 119.800 -0.046 0.000 2.084 175 Q HA -0.271 4.068 4.340 -0.001 0.000 0.202 175 Q C 2.502 178.559 176.000 0.095 0.000 0.978 175 Q CA 1.668 57.489 55.803 0.030 0.000 0.844 175 Q CB -0.476 28.321 28.738 0.099 0.000 0.898 175 Q HN 0.466 nan 8.270 nan 0.000 0.426 176 Y N 1.073 121.403 120.300 0.051 0.000 2.097 176 Y HA -0.263 4.286 4.550 -0.002 0.000 0.282 176 Y C 1.902 177.864 175.900 0.103 0.000 1.152 176 Y CA 2.001 60.148 58.100 0.079 0.000 1.136 176 Y CB -0.270 38.241 38.460 0.085 0.000 0.975 176 Y HN 0.123 nan 8.280 nan 0.000 0.498 177 L N -0.915 120.425 121.223 0.196 0.000 1.989 177 L HA -0.339 4.000 4.340 -0.001 0.000 0.211 177 L C 2.486 179.464 176.870 0.181 0.000 1.071 177 L CA 2.057 57.021 54.840 0.206 0.000 0.749 177 L CB -0.994 41.231 42.059 0.278 0.000 0.890 177 L HN 0.406 nan 8.230 nan 0.000 0.431 178 H N -0.739 118.344 119.070 0.023 0.000 2.387 178 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 178 H C 2.500 177.801 175.328 -0.045 0.000 1.090 178 H CA 1.207 57.258 56.048 0.005 0.000 1.332 178 H CB 0.088 29.866 29.762 0.027 0.000 1.386 178 H HN 0.436 nan 8.280 nan 0.000 0.516 179 S N 1.279 116.996 115.700 0.028 0.000 2.500 179 S HA -0.086 4.383 4.470 -0.001 0.000 0.239 179 S C 1.497 175.999 174.600 -0.163 0.000 0.989 179 S CA 0.919 59.068 58.200 -0.085 0.000 0.951 179 S CB -0.650 62.458 63.200 -0.152 0.000 0.759 179 S HN 0.581 nan 8.310 nan 0.000 0.523 180 I N -2.418 118.048 120.570 -0.174 0.000 3.569 180 I HA 0.467 4.637 4.170 -0.001 0.000 0.334 180 I C -0.730 175.363 176.117 -0.040 0.000 1.570 180 I CA -0.844 60.372 61.300 -0.140 0.000 1.082 180 I CB -0.981 36.894 38.000 -0.208 0.000 1.323 180 I HN -0.018 nan 8.210 nan 0.000 0.489 181 N N 1.516 120.203 118.700 -0.021 0.000 2.716 181 N HA -0.190 4.550 4.740 -0.001 0.000 0.250 181 N C -0.707 174.817 175.510 0.023 0.000 1.033 181 N CA 0.960 54.004 53.050 -0.010 0.000 0.727 181 N CB -1.643 36.832 38.487 -0.020 0.000 0.950 181 N HN 0.619 nan 8.380 nan 0.000 0.541 182 I N -0.317 120.299 120.570 0.077 0.000 2.441 182 I HA 0.633 4.802 4.170 -0.001 0.000 0.295 182 I C 0.450 176.671 176.117 0.173 0.000 0.994 182 I CA -0.976 60.402 61.300 0.130 0.000 1.144 182 I CB 1.708 39.832 38.000 0.207 0.000 1.314 182 I HN 0.204 nan 8.210 nan 0.000 0.445 183 A N 4.416 127.306 122.820 0.117 0.000 2.312 183 A HA 0.369 4.689 4.320 -0.001 0.000 0.328 183 A C 0.404 178.068 177.584 0.133 0.000 1.158 183 A CA -0.377 51.749 52.037 0.147 0.000 0.821 183 A CB 0.702 19.725 19.000 0.039 0.000 1.170 183 A HN 0.908 nan 8.150 nan 0.000 0.490 184 H N 1.147 120.247 119.070 0.049 0.000 2.361 184 H HA 0.025 4.581 4.556 -0.000 0.000 0.308 184 H C 0.473 175.771 175.328 -0.049 0.000 1.053 184 H CA 1.464 57.444 56.048 -0.115 0.000 1.377 184 H CB 0.124 29.769 29.762 -0.195 0.000 1.434 184 H HN 0.885 nan 8.280 nan 0.000 0.548 185 R N -0.040 120.551 120.500 0.152 0.000 3.989 185 R HA -0.184 4.155 4.340 -0.001 0.000 0.377 185 R C -0.677 175.708 176.300 0.142 0.000 1.158 185 R CA 1.114 57.275 56.100 0.102 0.000 1.035 185 R CB -1.611 28.709 30.300 0.032 0.000 1.557 185 R HN 0.326 nan 8.270 nan 0.000 0.551 186 D N -0.459 120.179 120.400 0.397 0.000 3.118 186 D HA 0.146 4.785 4.640 -0.001 0.000 0.352 186 D C -0.870 175.613 176.300 0.305 0.000 1.498 186 D CA -0.187 54.013 54.000 0.333 0.000 0.759 186 D CB 0.824 41.900 40.800 0.459 0.000 1.251 186 D HN -0.004 nan 8.370 nan 0.000 0.504 187 V N 2.368 122.360 119.914 0.131 0.000 2.446 187 V HA 0.264 4.383 4.120 -0.001 0.000 0.276 187 V C 0.320 176.398 176.094 -0.026 0.000 1.030 187 V CA 0.502 62.722 62.300 -0.133 0.000 1.033 187 V CB 0.335 32.051 31.823 -0.179 0.000 0.993 187 V HN 0.214 nan 8.190 nan 0.000 0.477 188 K N 4.245 124.616 120.400 -0.048 0.000 2.555 188 K HA 0.550 4.869 4.320 -0.001 0.000 0.279 188 K C -2.714 173.822 176.600 -0.105 0.000 0.986 188 K CA -1.842 54.429 56.287 -0.026 0.000 0.880 188 K CB 1.252 33.773 32.500 0.036 0.000 1.474 188 K HN 0.022 nan 8.250 nan 0.000 0.433 189 P HA -0.275 nan 4.420 nan 0.000 0.217 189 P C 0.385 177.548 177.300 -0.229 0.000 1.162 189 P CA 1.721 64.602 63.100 -0.365 0.000 0.901 189 P CB 0.095 31.575 31.700 -0.366 0.000 0.793 190 E N -0.944 119.200 120.200 -0.093 0.000 2.187 190 E HA -0.204 4.145 4.350 -0.001 0.000 0.199 190 E C 1.132 177.703 176.600 -0.047 0.000 1.004 190 E CA 1.437 57.812 56.400 -0.041 0.000 0.813 190 E CB -0.975 28.734 29.700 0.015 0.000 0.736 190 E HN 0.493 nan 8.360 nan 0.000 0.468 191 N N -0.404 118.257 118.700 -0.065 0.000 2.270 191 N HA 0.152 4.891 4.740 -0.001 0.000 0.198 191 N C -0.767 174.679 175.510 -0.107 0.000 1.117 191 N CA -0.122 52.895 53.050 -0.056 0.000 0.845 191 N CB 0.445 38.911 38.487 -0.034 0.000 0.980 191 N HN 0.007 nan 8.380 nan 0.000 0.486 192 L N 1.891 123.019 121.223 -0.159 0.000 2.318 192 L HA 0.490 4.830 4.340 -0.001 0.000 0.277 192 L C -0.967 175.769 176.870 -0.222 0.000 1.008 192 L CA -0.491 54.225 54.840 -0.207 0.000 0.846 192 L CB 0.987 42.886 42.059 -0.266 0.000 1.220 192 L HN -0.077 nan 8.230 nan 0.000 0.423 193 L N 1.903 123.014 121.223 -0.187 0.000 2.323 193 L HA 0.578 4.918 4.340 -0.001 0.000 0.265 193 L C -1.033 175.728 176.870 -0.182 0.000 1.012 193 L CA -0.907 53.856 54.840 -0.127 0.000 0.820 193 L CB 1.626 43.665 42.059 -0.033 0.000 1.334 193 L HN 0.211 nan 8.230 nan 0.000 0.427 194 Y N -0.471 119.829 120.300 -0.001 0.000 2.361 194 Y HA 0.196 4.745 4.550 -0.001 0.000 0.332 194 Y C 1.590 177.490 175.900 -0.000 0.000 1.101 194 Y CA -0.311 57.793 58.100 0.007 0.000 1.137 194 Y CB 1.932 40.396 38.460 0.008 0.000 1.207 194 Y HN 0.758 nan 8.280 nan 0.000 0.463 195 T N -1.906 112.763 114.554 0.192 0.000 2.788 195 T HA -0.024 4.325 4.350 -0.001 0.000 0.268 195 T C 0.494 175.232 174.700 0.063 0.000 1.044 195 T CA 1.414 63.565 62.100 0.085 0.000 1.139 195 T CB -0.276 68.624 68.868 0.054 0.000 0.867 195 T HN 0.545 nan 8.240 nan 0.000 0.454 196 S N -0.387 115.361 115.700 0.081 0.000 2.790 196 S HA 0.611 5.080 4.470 -0.001 0.000 0.292 196 S C -0.422 174.177 174.600 -0.002 0.000 1.197 196 S CA -1.184 57.033 58.200 0.029 0.000 0.851 196 S CB 1.805 65.008 63.200 0.004 0.000 1.217 196 S HN 0.038 nan 8.310 nan 0.000 0.526 197 K N 0.205 120.591 120.400 -0.024 0.000 2.393 197 K HA 0.297 4.617 4.320 -0.001 0.000 0.193 197 K C 0.440 176.996 176.600 -0.073 0.000 1.026 197 K CA -0.008 56.245 56.287 -0.056 0.000 1.064 197 K CB -0.052 32.428 32.500 -0.032 0.000 0.833 197 K HN 0.341 nan 8.250 nan 0.000 0.521 198 R N 1.535 122.003 120.500 -0.053 0.000 2.817 198 R HA -0.031 4.308 4.340 -0.001 0.000 0.264 198 R C -1.454 174.800 176.300 -0.076 0.000 1.009 198 R CA -0.796 55.275 56.100 -0.049 0.000 1.133 198 R CB -0.309 29.974 30.300 -0.027 0.000 1.013 198 R HN 0.010 nan 8.270 nan 0.000 0.453 199 P HA -0.200 nan 4.420 nan 0.000 0.215 199 P C 0.006 177.282 177.300 -0.041 0.000 1.157 199 P CA 1.549 64.616 63.100 -0.054 0.000 0.874 199 P CB 0.107 31.788 31.700 -0.031 0.000 0.790 200 N N -0.300 118.390 118.700 -0.017 0.000 2.313 200 N HA 0.179 4.918 4.740 -0.001 0.000 0.207 200 N C 0.514 176.050 175.510 0.043 0.000 1.141 200 N CA -0.022 53.036 53.050 0.014 0.000 0.830 200 N CB -0.102 38.392 38.487 0.012 0.000 1.008 200 N HN 0.132 nan 8.380 nan 0.000 0.481 201 A N 0.849 123.683 122.820 0.023 0.000 2.555 201 A HA 0.173 4.492 4.320 -0.001 0.000 0.233 201 A C 0.431 178.173 177.584 0.264 0.000 1.060 201 A CA 0.274 52.370 52.037 0.098 0.000 0.759 201 A CB 0.053 19.068 19.000 0.025 0.000 0.995 201 A HN 0.248 nan 8.150 nan 0.000 0.506 202 I N 1.667 122.392 120.570 0.258 0.000 2.412 202 I HA 0.238 4.407 4.170 -0.001 0.000 0.296 202 I C -0.266 175.954 176.117 0.173 0.000 0.987 202 I CA -0.720 60.719 61.300 0.231 0.000 1.180 202 I CB 1.643 39.704 38.000 0.101 0.000 1.340 202 I HN 0.608 nan 8.210 nan 0.000 0.455 203 L N 7.874 129.117 121.223 0.034 0.000 2.319 203 L HA 0.329 4.668 4.340 -0.001 0.000 0.280 203 L C -0.441 176.409 176.870 -0.033 0.000 1.099 203 L CA 0.538 55.204 54.840 -0.290 0.000 0.828 203 L CB -0.084 41.742 42.059 -0.388 0.000 1.150 203 L HN 0.487 nan 8.230 nan 0.000 0.442 204 K N 4.527 124.882 120.400 -0.074 0.000 2.328 204 K HA 0.514 4.833 4.320 -0.001 0.000 0.246 204 K C -1.476 175.107 176.600 -0.029 0.000 0.955 204 K CA -1.087 55.203 56.287 0.006 0.000 0.817 204 K CB 2.408 34.923 32.500 0.024 0.000 1.208 204 K HN 0.461 nan 8.250 nan 0.000 0.432 205 L N 0.874 122.103 121.223 0.008 0.000 2.307 205 L HA 0.464 4.803 4.340 -0.001 0.000 0.282 205 L C -0.267 176.649 176.870 0.077 0.000 1.051 205 L CA 0.478 55.298 54.840 -0.034 0.000 0.804 205 L CB 1.773 43.769 42.059 -0.106 0.000 1.197 205 L HN 0.668 nan 8.230 nan 0.000 0.431 206 T N 2.193 116.784 114.554 0.062 0.000 2.864 206 T HA 0.518 4.867 4.350 -0.001 0.000 0.289 206 T C -1.498 173.310 174.700 0.179 0.000 1.082 206 T CA -0.117 62.086 62.100 0.172 0.000 1.009 206 T CB 0.841 69.791 68.868 0.137 0.000 1.234 206 T HN 0.888 nan 8.240 nan 0.000 0.526 207 D N 0.507 121.030 120.400 0.205 0.000 4.494 207 D HA -0.138 4.502 4.640 -0.001 0.000 0.243 207 D C -0.793 175.424 176.300 -0.139 0.000 1.082 207 D CA 0.256 54.314 54.000 0.097 0.000 1.170 207 D CB -1.336 39.494 40.800 0.050 0.000 0.792 207 D HN 0.396 nan 8.370 nan 0.000 0.376 208 F N 1.321 121.140 119.950 -0.219 0.000 2.730 208 F HA 0.393 4.918 4.527 -0.002 0.000 0.295 208 F C 2.162 177.816 175.800 -0.243 0.000 1.143 208 F CA 0.242 58.080 58.000 -0.270 0.000 1.367 208 F CB 0.488 39.365 39.000 -0.204 0.000 0.970 208 F HN 0.394 nan 8.300 nan 0.000 0.514 209 G N -0.068 108.578 108.800 -0.257 0.000 2.442 209 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.219 209 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.219 209 G C 1.287 175.875 174.900 -0.521 0.000 1.141 209 G CA 0.913 45.748 45.100 -0.443 0.000 0.763 209 G HN 0.328 nan 8.290 nan 0.000 0.554 210 F N 1.385 121.242 119.950 -0.156 0.000 2.746 210 F HA 0.570 5.096 4.527 -0.002 0.000 0.297 210 F C 1.842 177.544 175.800 -0.162 0.000 1.113 210 F CA -0.941 56.974 58.000 -0.142 0.000 1.367 210 F CB -0.405 38.517 39.000 -0.130 0.000 1.111 210 F HN 0.154 nan 8.300 nan 0.000 0.590 211 A N 1.438 124.179 122.820 -0.131 0.000 2.615 211 A HA 0.215 4.534 4.320 -0.001 0.000 0.230 211 A C 0.413 178.025 177.584 0.046 0.000 1.062 211 A CA 0.486 52.480 52.037 -0.071 0.000 0.758 211 A CB 0.005 19.018 19.000 0.021 0.000 0.995 211 A HN 0.378 nan 8.150 nan 0.000 0.511 212 K N 0.384 120.819 120.400 0.059 0.000 2.532 212 K HA 0.317 4.637 4.320 -0.001 0.000 0.265 212 K C -0.607 176.025 176.600 0.054 0.000 0.948 212 K CA -0.609 55.710 56.287 0.053 0.000 0.842 212 K CB 2.194 34.712 32.500 0.030 0.000 1.392 212 K HN 0.894 nan 8.250 nan 0.000 0.436 213 E N 0.367 120.592 120.200 0.042 0.000 2.351 213 E HA 0.242 4.591 4.350 -0.001 0.000 0.255 213 E C -0.846 175.753 176.600 -0.002 0.000 1.188 213 E CA -0.172 56.245 56.400 0.028 0.000 0.940 213 E CB 1.082 30.799 29.700 0.028 0.000 1.094 213 E HN 0.483 nan 8.360 nan 0.000 0.474 214 T N 0.342 114.887 114.554 -0.015 0.000 2.847 214 T HA 0.293 4.642 4.350 -0.001 0.000 0.291 214 T C -0.375 174.305 174.700 -0.033 0.000 0.998 214 T CA -0.704 61.373 62.100 -0.038 0.000 0.967 214 T CB 1.132 69.962 68.868 -0.064 0.000 0.954 214 T HN 0.779 nan 8.240 nan 0.000 0.441 228 Y N 0.822 121.053 120.300 -0.114 0.000 2.333 228 Y HA -0.170 4.379 4.550 -0.001 0.000 0.290 228 Y C 1.793 177.694 175.900 0.002 0.000 1.144 228 Y CA 1.263 59.350 58.100 -0.023 0.000 1.228 228 Y CB -0.863 37.631 38.460 0.057 0.000 0.985 228 Y HN 0.409 nan 8.280 nan 0.000 0.542 229 Y N -0.851 119.107 120.300 -0.569 0.000 2.466 229 Y HA 0.468 5.017 4.550 -0.001 0.000 0.272 229 Y C 0.244 176.039 175.900 -0.175 0.000 1.169 229 Y CA -1.151 56.722 58.100 -0.379 0.000 1.285 229 Y CB -0.833 37.291 38.460 -0.559 0.000 1.078 229 Y HN -0.054 nan 8.280 nan 0.000 0.523 230 V N 2.487 122.134 119.914 -0.445 0.000 2.530 230 V HA 0.605 4.724 4.120 -0.001 0.000 0.282 230 V C 0.533 176.561 176.094 -0.109 0.000 1.048 230 V CA -0.670 61.452 62.300 -0.296 0.000 0.997 230 V CB 0.501 32.084 31.823 -0.399 0.000 0.987 230 V HN 0.535 nan 8.190 nan 0.000 0.477 231 A N 7.375 130.169 122.820 -0.044 0.000 2.332 231 A HA 0.503 4.822 4.320 -0.001 0.000 0.258 231 A C -1.420 176.156 177.584 -0.014 0.000 1.087 231 A CA -1.055 50.976 52.037 -0.009 0.000 0.802 231 A CB -0.070 18.938 19.000 0.013 0.000 1.042 231 A HN 0.743 nan 8.150 nan 0.000 0.489 232 P HA -0.150 nan 4.420 nan 0.000 0.218 232 P C 0.515 177.815 177.300 -0.000 0.000 1.148 232 P CA 1.584 64.686 63.100 0.003 0.000 0.822 232 P CB 0.124 31.835 31.700 0.018 0.000 0.784 233 E N -1.294 118.910 120.200 0.007 0.000 2.427 233 E HA -0.032 4.318 4.350 -0.001 0.000 0.196 233 E C 1.540 178.135 176.600 -0.008 0.000 1.028 233 E CA 0.449 56.852 56.400 0.005 0.000 0.864 233 E CB -0.772 28.940 29.700 0.020 0.000 0.813 233 E HN 0.107 nan 8.360 nan 0.000 0.514 234 V N 0.499 120.405 119.914 -0.014 0.000 3.590 234 V HA 0.035 4.155 4.120 -0.001 0.000 0.265 234 V C 0.217 176.292 176.094 -0.032 0.000 1.239 234 V CA 0.399 62.686 62.300 -0.022 0.000 1.117 234 V CB -0.194 31.613 31.823 -0.027 0.000 0.818 234 V HN 0.239 nan 8.190 nan 0.000 0.451 235 L N 0.449 121.652 121.223 -0.033 0.000 2.719 235 L HA 0.884 5.223 4.340 -0.001 0.000 0.236 235 L C 0.341 177.194 176.870 -0.029 0.000 1.221 235 L CA -0.488 54.331 54.840 -0.034 0.000 1.048 235 L CB 0.102 42.138 42.059 -0.038 0.000 1.364 235 L HN 0.031 nan 8.230 nan 0.000 0.447 236 G N 1.250 110.032 108.800 -0.030 0.000 3.338 236 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.686 236 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.686 236 G C -1.875 172.999 174.900 -0.043 0.000 1.053 236 G CA -0.464 44.615 45.100 -0.035 0.000 0.852 236 G HN 0.279 nan 8.290 nan 0.000 0.545 237 P HA -0.134 nan 4.420 nan 0.000 0.212 237 P C 0.629 177.866 177.300 -0.105 0.000 1.174 237 P CA 1.781 64.841 63.100 -0.067 0.000 0.934 237 P CB -0.019 31.637 31.700 -0.074 0.000 0.791 238 E N -1.285 118.837 120.200 -0.131 0.000 7.387 238 E HA -0.150 4.199 4.350 -0.001 0.000 0.318 238 E C -0.105 176.293 176.600 -0.337 0.000 0.824 238 E CA -0.185 56.112 56.400 -0.172 0.000 1.347 238 E CB -0.025 29.605 29.700 -0.117 0.000 0.927 238 E HN -0.007 nan 8.360 nan 0.000 0.269 239 K N 2.692 122.862 120.400 -0.382 0.000 2.991 239 K HA 0.021 4.340 4.320 -0.001 0.000 0.338 239 K C 0.804 176.942 176.600 -0.770 0.000 1.038 239 K CA 0.878 56.753 56.287 -0.688 0.000 1.099 239 K CB -0.149 32.128 32.500 -0.372 0.000 1.090 239 K HN 0.615 nan 8.250 nan 0.000 0.449 240 Y N 0.333 120.611 120.300 -0.037 0.000 2.716 240 Y HA 0.092 4.641 4.550 -0.001 0.000 0.260 240 Y C 0.668 176.541 175.900 -0.045 0.000 1.141 240 Y CA -0.561 57.516 58.100 -0.039 0.000 1.168 240 Y CB 0.234 38.675 38.460 -0.031 0.000 1.189 240 Y HN 0.448 nan 8.280 nan 0.000 0.549 241 D N 0.613 121.017 120.400 0.006 0.000 2.097 241 D HA -0.178 4.461 4.640 -0.001 0.000 0.195 241 D C 1.716 178.011 176.300 -0.008 0.000 0.989 241 D CA 1.301 55.297 54.000 -0.005 0.000 0.827 241 D CB 0.022 40.803 40.800 -0.031 0.000 0.966 241 D HN 0.156 nan 8.370 nan 0.000 0.456 242 K N 0.352 120.702 120.400 -0.084 0.000 2.113 242 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 242 K C 2.031 178.634 176.600 0.005 0.000 1.047 242 K CA 1.426 57.576 56.287 -0.228 0.000 0.928 242 K CB -0.061 32.153 32.500 -0.477 0.000 0.716 242 K HN 0.046 nan 8.250 nan 0.000 0.446 243 S N 0.215 115.952 115.700 0.061 0.000 2.469 243 S HA -0.148 4.321 4.470 -0.001 0.000 0.238 243 S C 2.245 176.930 174.600 0.142 0.000 0.998 243 S CA 1.215 59.486 58.200 0.118 0.000 0.957 243 S CB -0.639 62.625 63.200 0.107 0.000 0.764 243 S HN 0.581 nan 8.310 nan 0.000 0.514 244 C N 1.466 120.832 119.300 0.111 0.000 2.467 244 C HA 0.046 4.505 4.460 -0.001 0.000 0.279 244 C C 2.013 177.101 174.990 0.164 0.000 1.347 244 C CA -0.037 59.050 59.018 0.115 0.000 1.748 244 C CB -1.061 26.695 27.740 0.027 0.000 1.977 244 C HN 0.314 nan 8.230 nan 0.000 0.501 245 D N 1.770 122.270 120.400 0.167 0.000 2.116 245 D HA -0.148 4.492 4.640 -0.001 0.000 0.193 245 D C 2.253 178.600 176.300 0.077 0.000 0.998 245 D CA 1.542 55.622 54.000 0.134 0.000 0.836 245 D CB -0.428 40.483 40.800 0.184 0.000 0.951 245 D HN 0.336 nan 8.370 nan 0.000 0.449 246 M N -0.274 119.391 119.600 0.108 0.000 2.088 246 M HA -0.192 4.288 4.480 -0.001 0.000 0.256 246 M C 2.164 178.501 176.300 0.061 0.000 1.071 246 M CA 1.124 56.447 55.300 0.039 0.000 1.097 246 M CB -1.437 31.222 32.600 0.099 0.000 1.315 246 M HN 0.372 nan 8.290 nan 0.000 0.406 247 W N 1.366 122.660 121.300 -0.010 0.000 2.318 247 W HA -0.236 4.423 4.660 -0.001 0.000 0.313 247 W C 2.218 178.734 176.519 -0.004 0.000 1.221 247 W CA 2.265 59.610 57.345 -0.001 0.000 1.266 247 W CB -0.612 28.846 29.460 -0.002 0.000 1.150 247 W HN 0.293 nan 8.180 nan 0.000 0.496 248 S N 1.471 117.307 115.700 0.226 0.000 2.359 248 S HA -0.265 4.204 4.470 -0.001 0.000 0.223 248 S C 1.779 176.363 174.600 -0.027 0.000 1.039 248 S CA 1.755 60.019 58.200 0.106 0.000 1.042 248 S CB -1.102 62.146 63.200 0.080 0.000 0.915 248 S HN 0.145 nan 8.310 nan 0.000 0.439 249 L N 1.983 123.154 121.223 -0.087 0.000 1.997 249 L HA -0.143 4.196 4.340 -0.001 0.000 0.216 249 L C 2.679 179.491 176.870 -0.097 0.000 1.074 249 L CA 2.093 56.845 54.840 -0.147 0.000 0.763 249 L CB -1.657 40.189 42.059 -0.354 0.000 0.890 249 L HN 0.423 nan 8.230 nan 0.000 0.434 250 G N -1.133 107.575 108.800 -0.153 0.000 2.599 250 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 250 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 250 G C 1.604 176.402 174.900 -0.170 0.000 1.193 250 G CA 1.605 46.586 45.100 -0.199 0.000 0.778 250 G HN 0.321 nan 8.290 nan 0.000 0.589 251 V N 1.102 120.886 119.914 -0.217 0.000 2.261 251 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 251 V C 2.824 178.960 176.094 0.070 0.000 1.047 251 V CA 1.787 64.022 62.300 -0.109 0.000 1.015 251 V CB -0.512 31.300 31.823 -0.018 0.000 0.642 251 V HN 0.418 nan 8.190 nan 0.000 0.446 252 I N -0.516 120.106 120.570 0.087 0.000 2.163 252 I HA -0.362 3.807 4.170 -0.001 0.000 0.243 252 I C 2.559 178.811 176.117 0.224 0.000 1.085 252 I CA 2.212 63.619 61.300 0.178 0.000 1.347 252 I CB -0.360 37.694 38.000 0.090 0.000 1.044 252 I HN 0.319 nan 8.210 nan 0.000 0.408 253 M N -0.386 119.317 119.600 0.171 0.000 2.108 253 M HA -0.295 4.184 4.480 -0.001 0.000 0.261 253 M C 2.480 178.914 176.300 0.223 0.000 1.066 253 M CA 2.000 57.425 55.300 0.208 0.000 1.107 253 M CB -0.284 32.424 32.600 0.180 0.000 1.356 253 M HN 0.223 nan 8.290 nan 0.000 0.406 254 Y N 1.065 121.421 120.300 0.094 0.000 2.049 254 Y HA -0.281 4.268 4.550 -0.001 0.000 0.277 254 Y C 1.917 177.872 175.900 0.091 0.000 1.143 254 Y CA 2.406 60.608 58.100 0.170 0.000 1.115 254 Y CB -0.613 37.845 38.460 -0.003 0.000 0.975 254 Y HN 0.204 nan 8.280 nan 0.000 0.487 255 I N -0.077 120.695 120.570 0.336 0.000 2.194 255 I HA -0.375 3.795 4.170 -0.001 0.000 0.246 255 I C 2.451 178.532 176.117 -0.059 0.000 1.093 255 I CA 1.526 62.886 61.300 0.101 0.000 1.355 255 I CB -0.523 37.502 38.000 0.042 0.000 1.046 255 I HN 0.275 nan 8.210 nan 0.000 0.413 256 L N -0.358 120.920 121.223 0.092 0.000 2.353 256 L HA -0.173 4.167 4.340 -0.001 0.000 0.220 256 L C 2.123 179.065 176.870 0.120 0.000 1.133 256 L CA 0.956 55.886 54.840 0.150 0.000 0.798 256 L CB -0.103 42.164 42.059 0.348 0.000 0.922 256 L HN 0.319 nan 8.230 nan 0.000 0.445 257 L N -1.737 119.428 121.223 -0.098 0.000 2.513 257 L HA -0.057 4.283 4.340 -0.001 0.000 0.222 257 L C 2.045 178.507 176.870 -0.679 0.000 1.096 257 L CA 0.305 54.932 54.840 -0.355 0.000 0.857 257 L CB 0.271 42.017 42.059 -0.521 0.000 1.026 257 L HN 0.519 nan 8.230 nan 0.000 0.469 258 C N -4.481 114.436 119.300 -0.638 0.000 3.060 258 C HA 0.647 5.106 4.460 -0.001 0.000 0.548 258 C C 1.557 176.331 174.990 -0.360 0.000 1.317 258 C CA 0.339 58.951 59.018 -0.676 0.000 2.592 258 C CB 0.878 27.982 27.740 -1.061 0.000 3.519 258 C HN 0.476 nan 8.230 nan 0.000 0.524 259 G N 0.314 108.910 108.800 -0.339 0.000 2.260 259 G HA2 0.041 4.000 3.960 -0.001 0.000 0.179 259 G HA3 0.041 4.000 3.960 -0.001 0.000 0.179 259 G C -0.307 174.585 174.900 -0.013 0.000 1.002 259 G CA 0.353 45.353 45.100 -0.167 0.000 0.677 259 G HN 1.334 nan 8.290 nan 0.000 0.486 260 Y N -1.173 119.190 120.300 0.106 0.000 2.581 260 Y HA 0.853 5.402 4.550 -0.001 0.000 0.345 260 Y C -2.909 173.168 175.900 0.294 0.000 1.036 260 Y CA -3.360 54.848 58.100 0.180 0.000 1.042 260 Y CB 0.533 39.132 38.460 0.231 0.000 1.289 260 Y HN 0.025 nan 8.280 nan 0.000 0.471 261 P HA 0.227 nan 4.420 nan 0.000 0.274 261 P C -2.231 174.940 177.300 -0.216 0.000 1.256 261 P CA -1.450 61.731 63.100 0.134 0.000 0.795 261 P CB 0.637 32.471 31.700 0.222 0.000 1.038 262 P HA 0.068 nan 4.420 nan 0.000 0.227 262 P C -0.513 176.050 177.300 -1.228 0.000 1.161 262 P CA 1.100 63.252 63.100 -1.580 0.000 0.788 262 P CB 0.127 30.500 31.700 -2.211 0.000 0.822 263 F N -0.245 119.529 119.950 -0.293 0.000 2.539 263 F HA 0.451 4.978 4.527 -0.001 0.000 0.328 263 F C 0.121 175.866 175.800 -0.092 0.000 1.148 263 F CA -1.189 56.681 58.000 -0.216 0.000 0.940 263 F CB 1.289 40.254 39.000 -0.059 0.000 1.194 263 F HN -0.111 nan 8.300 nan 0.000 0.438 264 Y N -0.764 119.641 120.300 0.176 0.000 2.974 264 Y HA 0.779 5.328 4.550 -0.001 0.000 0.310 264 Y C -0.276 175.679 175.900 0.091 0.000 1.551 264 Y CA -1.637 56.536 58.100 0.122 0.000 1.084 264 Y CB 0.305 38.819 38.460 0.090 0.000 1.446 264 Y HN 0.395 nan 8.280 nan 0.000 0.472 272 S N -0.602 115.123 115.700 0.042 0.000 2.501 272 S HA 0.188 4.658 4.470 -0.001 0.000 0.250 272 S C -1.405 173.203 174.600 0.014 0.000 0.959 272 S CA 1.410 59.631 58.200 0.035 0.000 1.250 272 S CB 0.314 63.535 63.200 0.035 0.000 0.933 272 S HN 0.550 nan 8.310 nan 0.000 0.420 273 P HA 0.235 nan 4.420 nan 0.000 0.236 273 P C 1.222 178.520 177.300 -0.004 0.000 1.177 273 P CA 0.935 64.033 63.100 -0.005 0.000 0.773 273 P CB -0.440 31.257 31.700 -0.005 0.000 0.878 274 G N -0.773 108.032 108.800 0.009 0.000 2.662 274 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.212 274 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.212 274 G C 1.511 176.424 174.900 0.021 0.000 1.141 274 G CA 0.014 45.122 45.100 0.013 0.000 0.797 274 G HN 0.071 nan 8.290 nan 0.000 0.531 275 M N 0.277 119.897 119.600 0.033 0.000 2.065 275 M HA -0.053 4.426 4.480 -0.001 0.000 0.259 275 M C 2.534 178.821 176.300 -0.022 0.000 1.069 275 M CA 1.485 56.809 55.300 0.039 0.000 1.110 275 M CB -0.196 32.438 32.600 0.057 0.000 1.328 275 M HN 0.125 nan 8.290 nan 0.000 0.405 276 K N -1.048 119.329 120.400 -0.039 0.000 2.147 276 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 276 K C 1.781 178.327 176.600 -0.090 0.000 1.049 276 K CA 1.685 57.921 56.287 -0.084 0.000 0.936 276 K CB -0.162 32.296 32.500 -0.069 0.000 0.722 276 K HN 0.348 nan 8.250 nan 0.000 0.446 277 T N 0.295 114.819 114.554 -0.051 0.000 2.812 277 T HA -0.048 4.301 4.350 -0.001 0.000 0.264 277 T C 1.749 176.428 174.700 -0.035 0.000 1.042 277 T CA 0.903 62.978 62.100 -0.042 0.000 1.140 277 T CB -0.031 68.824 68.868 -0.021 0.000 0.870 277 T HN 0.188 nan 8.240 nan 0.000 0.445 278 R N 0.347 120.842 120.500 -0.007 0.000 2.081 278 R HA 0.022 4.361 4.340 -0.001 0.000 0.235 278 R C 2.426 178.709 176.300 -0.028 0.000 1.131 278 R CA 1.216 57.351 56.100 0.060 0.000 0.960 278 R CB -0.465 29.922 30.300 0.145 0.000 0.856 278 R HN 0.389 nan 8.270 nan 0.000 0.436 279 I N 0.405 120.807 120.570 -0.280 0.000 2.127 279 I HA -0.321 3.848 4.170 -0.001 0.000 0.241 279 I C 2.468 178.398 176.117 -0.312 0.000 1.075 279 I CA 1.466 62.391 61.300 -0.626 0.000 1.334 279 I CB -0.293 37.346 38.000 -0.602 0.000 1.040 279 I HN 0.179 nan 8.210 nan 0.000 0.405 280 R N 0.064 120.438 120.500 -0.210 0.000 2.091 280 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 280 R C 2.162 178.427 176.300 -0.059 0.000 1.136 280 R CA 1.306 57.321 56.100 -0.142 0.000 0.959 280 R CB -0.252 29.980 30.300 -0.113 0.000 0.856 280 R HN 0.319 nan 8.270 nan 0.000 0.437 281 M N -0.849 118.738 119.600 -0.022 0.000 2.492 281 M HA 0.090 4.569 4.480 -0.001 0.000 0.262 281 M C 1.037 177.382 176.300 0.075 0.000 1.090 281 M CA 0.940 56.250 55.300 0.017 0.000 1.110 281 M CB -0.369 32.239 32.600 0.014 0.000 1.407 281 M HN 0.449 nan 8.290 nan 0.000 0.470 282 G N 2.031 110.928 108.800 0.162 0.000 2.256 282 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.272 282 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.272 282 G C -0.053 175.015 174.900 0.279 0.000 1.076 282 G CA 0.185 45.495 45.100 0.350 0.000 0.882 282 G HN 0.533 nan 8.290 nan 0.000 0.497 283 Q N -0.326 119.651 119.800 0.296 0.000 2.360 283 Q HA 0.671 5.011 4.340 -0.001 0.000 0.254 283 Q C -0.030 176.037 176.000 0.112 0.000 0.975 283 Q CA -0.981 54.865 55.803 0.072 0.000 0.912 283 Q CB 0.551 29.323 28.738 0.058 0.000 1.212 283 Q HN 0.884 nan 8.270 nan 0.000 0.452 284 Y N 0.662 120.855 120.300 -0.179 0.000 2.779 284 Y HA 0.556 5.105 4.550 -0.001 0.000 0.340 284 Y C -1.449 174.165 175.900 -0.478 0.000 1.252 284 Y CA -1.249 56.589 58.100 -0.436 0.000 1.072 284 Y CB 0.885 38.837 38.460 -0.847 0.000 1.343 284 Y HN 0.570 nan 8.280 nan 0.000 0.450 285 E N 0.346 120.326 120.200 -0.367 0.000 2.442 285 E HA 0.606 4.956 4.350 -0.001 0.000 0.271 285 E C -1.990 174.140 176.600 -0.784 0.000 1.002 285 E CA -1.210 54.855 56.400 -0.557 0.000 0.864 285 E CB 2.263 31.793 29.700 -0.284 0.000 1.573 285 E HN 0.461 nan 8.360 nan 0.000 0.456 286 F N 0.395 120.158 119.950 -0.313 0.000 2.449 286 F HA 0.378 4.905 4.527 -0.001 0.000 0.344 286 F C -2.262 173.461 175.800 -0.128 0.000 1.180 286 F CA -2.090 55.477 58.000 -0.721 0.000 1.209 286 F CB 0.825 39.258 39.000 -0.945 0.000 1.440 286 F HN 0.070 nan 8.300 nan 0.000 0.526 287 P HA -0.075 nan 4.420 nan 0.000 0.267 287 P C -0.243 177.253 177.300 0.326 0.000 1.195 287 P CA 0.289 63.552 63.100 0.273 0.000 0.773 287 P CB 0.613 32.511 31.700 0.330 0.000 0.837 288 N N 2.608 121.420 118.700 0.187 0.000 2.493 288 N HA 0.184 4.923 4.740 -0.001 0.000 0.275 288 N C -1.396 174.161 175.510 0.079 0.000 1.186 288 N CA -1.589 51.538 53.050 0.129 0.000 0.978 288 N CB -0.181 38.359 38.487 0.090 0.000 1.184 288 N HN 0.340 nan 8.380 nan 0.000 0.487 289 P HA 0.128 nan 4.420 nan 0.000 0.251 289 P C 0.132 177.314 177.300 -0.197 0.000 1.223 289 P CA 0.628 63.700 63.100 -0.047 0.000 0.796 289 P CB 0.617 32.296 31.700 -0.035 0.000 1.068 290 E N -0.557 119.481 120.200 -0.269 0.000 2.107 290 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 290 E C 0.731 177.158 176.600 -0.287 0.000 0.982 290 E CA 1.209 57.307 56.400 -0.504 0.000 0.809 290 E CB -0.472 29.032 29.700 -0.327 0.000 0.756 290 E HN 0.357 nan 8.360 nan 0.000 0.459 291 W N 0.201 121.470 121.300 -0.051 0.000 3.223 291 W HA 0.264 4.923 4.660 -0.001 0.000 0.389 291 W C 1.526 178.024 176.519 -0.035 0.000 1.118 291 W CA -0.199 57.121 57.345 -0.042 0.000 1.902 291 W CB 0.364 29.837 29.460 0.022 0.000 1.094 291 W HN -0.066 nan 8.180 nan 0.000 0.666 292 S N 0.471 116.261 115.700 0.150 0.000 2.355 292 S HA -0.146 4.323 4.470 -0.001 0.000 0.222 292 S C 1.468 176.112 174.600 0.074 0.000 1.031 292 S CA 1.205 59.469 58.200 0.107 0.000 0.993 292 S CB -0.090 63.160 63.200 0.084 0.000 0.859 292 S HN 0.245 nan 8.310 nan 0.000 0.453 293 E N 1.017 121.252 120.200 0.058 0.000 2.479 293 E HA 0.185 4.534 4.350 -0.001 0.000 0.193 293 E C -0.142 176.466 176.600 0.014 0.000 1.049 293 E CA -0.026 56.394 56.400 0.033 0.000 0.870 293 E CB -0.025 29.693 29.700 0.031 0.000 0.944 293 E HN 0.226 nan 8.360 nan 0.000 0.492 294 V N 2.872 122.796 119.914 0.018 0.000 2.555 294 V HA -0.009 4.110 4.120 -0.001 0.000 0.286 294 V C 0.496 176.577 176.094 -0.021 0.000 1.044 294 V CA -0.311 61.988 62.300 -0.003 0.000 1.026 294 V CB 0.989 32.838 31.823 0.043 0.000 0.981 294 V HN 0.138 nan 8.190 nan 0.000 0.480 295 S N 3.495 119.175 115.700 -0.033 0.000 2.573 295 S HA -0.064 4.405 4.470 -0.001 0.000 0.297 295 S C 1.143 175.672 174.600 -0.119 0.000 1.280 295 S CA -0.066 58.103 58.200 -0.051 0.000 1.061 295 S CB 0.450 63.636 63.200 -0.023 0.000 0.812 295 S HN 0.911 nan 8.310 nan 0.000 0.500 296 E N 1.817 121.959 120.200 -0.097 0.000 2.338 296 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 296 E C 1.729 178.252 176.600 -0.128 0.000 1.007 296 E CA 1.547 57.872 56.400 -0.125 0.000 0.849 296 E CB -0.107 29.549 29.700 -0.074 0.000 0.774 296 E HN 0.859 nan 8.360 nan 0.000 0.506 297 E N -0.555 119.585 120.200 -0.100 0.000 2.028 297 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 297 E C 1.889 178.366 176.600 -0.206 0.000 0.984 297 E CA 1.646 58.004 56.400 -0.072 0.000 0.800 297 E CB -0.122 29.587 29.700 0.015 0.000 0.758 297 E HN 0.164 nan 8.360 nan 0.000 0.448 298 V N 1.484 121.168 119.914 -0.383 0.000 2.287 298 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 298 V C 2.478 178.289 176.094 -0.472 0.000 1.053 298 V CA 2.275 64.160 62.300 -0.691 0.000 1.027 298 V CB -0.695 30.633 31.823 -0.826 0.000 0.646 298 V HN 0.255 nan 8.190 nan 0.000 0.447 299 K N -0.842 119.303 120.400 -0.425 0.000 2.089 299 K HA -0.279 4.041 4.320 -0.001 0.000 0.210 299 K C 2.168 178.596 176.600 -0.286 0.000 1.048 299 K CA 2.139 58.077 56.287 -0.581 0.000 0.926 299 K CB -0.305 31.728 32.500 -0.778 0.000 0.714 299 K HN 0.274 nan 8.250 nan 0.000 0.448 300 M N 0.634 120.123 119.600 -0.185 0.000 2.175 300 M HA -0.102 4.378 4.480 -0.001 0.000 0.264 300 M C 1.770 178.045 176.300 -0.040 0.000 1.063 300 M CA 1.125 56.388 55.300 -0.062 0.000 1.119 300 M CB -0.304 32.282 32.600 -0.024 0.000 1.377 300 M HN 0.097 nan 8.290 nan 0.000 0.415 301 L N -0.007 121.136 121.223 -0.135 0.000 2.017 301 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 301 L C 2.138 178.961 176.870 -0.079 0.000 1.073 301 L CA 1.924 56.659 54.840 -0.174 0.000 0.745 301 L CB -0.936 40.824 42.059 -0.498 0.000 0.894 301 L HN 0.365 nan 8.230 nan 0.000 0.432 302 I N -0.733 119.778 120.570 -0.098 0.000 2.163 302 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 302 I C 2.534 178.682 176.117 0.051 0.000 1.085 302 I CA 1.191 62.486 61.300 -0.009 0.000 1.347 302 I CB -0.350 37.688 38.000 0.063 0.000 1.044 302 I HN 0.236 nan 8.210 nan 0.000 0.408 303 R N 0.299 120.879 120.500 0.132 0.000 2.249 303 R HA -0.187 4.152 4.340 -0.001 0.000 0.230 303 R C 1.649 178.022 176.300 0.122 0.000 1.121 303 R CA 1.365 57.582 56.100 0.195 0.000 0.997 303 R CB -0.390 30.019 30.300 0.181 0.000 0.867 303 R HN 0.430 nan 8.270 nan 0.000 0.465 304 N N -0.605 118.142 118.700 0.079 0.000 2.432 304 N HA 0.071 4.811 4.740 -0.001 0.000 0.174 304 N C 1.379 176.938 175.510 0.081 0.000 1.037 304 N CA 0.122 53.224 53.050 0.086 0.000 0.892 304 N CB 0.350 38.893 38.487 0.093 0.000 1.049 304 N HN 0.015 nan 8.380 nan 0.000 0.442 305 L N 0.285 121.533 121.223 0.042 0.000 2.072 305 L HA 0.041 4.381 4.340 -0.001 0.000 0.205 305 L C 1.303 178.133 176.870 -0.067 0.000 1.079 305 L CA 0.714 55.557 54.840 0.006 0.000 0.752 305 L CB -0.152 41.885 42.059 -0.038 0.000 0.906 305 L HN 0.202 nan 8.230 nan 0.000 0.436 306 L N 0.190 121.304 121.223 -0.183 0.000 2.675 306 L HA -0.011 4.328 4.340 -0.001 0.000 0.239 306 L C 0.593 177.524 176.870 0.101 0.000 1.151 306 L CA 0.064 54.664 54.840 -0.400 0.000 0.905 306 L CB -0.633 41.117 42.059 -0.515 0.000 1.057 306 L HN 0.149 nan 8.230 nan 0.000 0.435 307 K N 0.627 121.150 120.400 0.205 0.000 2.448 307 K HA -0.023 4.296 4.320 -0.001 0.000 0.278 307 K C 1.453 178.297 176.600 0.407 0.000 1.009 307 K CA 0.358 56.802 56.287 0.262 0.000 0.995 307 K CB 1.216 33.818 32.500 0.169 0.000 0.917 307 K HN 0.101 nan 8.250 nan 0.000 0.481 308 T N -1.597 113.142 114.554 0.307 0.000 3.067 308 T HA -0.062 4.288 4.350 -0.001 0.000 0.257 308 T C 0.540 175.269 174.700 0.049 0.000 1.105 308 T CA 0.232 62.448 62.100 0.193 0.000 1.104 308 T CB 0.205 69.134 68.868 0.102 0.000 0.925 308 T HN 0.408 nan 8.240 nan 0.000 0.498 309 E N 3.227 123.460 120.200 0.056 0.000 2.089 309 E HA 0.290 4.639 4.350 -0.001 0.000 0.284 309 E C -1.710 174.888 176.600 -0.004 0.000 1.023 309 E CA -3.109 53.286 56.400 -0.008 0.000 0.819 309 E CB 1.568 31.260 29.700 -0.013 0.000 1.076 309 E HN 0.109 nan 8.360 nan 0.000 0.396 310 P HA -0.116 nan 4.420 nan 0.000 0.223 310 P C 0.735 178.008 177.300 -0.046 0.000 1.151 310 P CA 1.076 64.161 63.100 -0.024 0.000 0.787 310 P CB 0.052 31.721 31.700 -0.053 0.000 0.788 311 T N -3.814 110.667 114.554 -0.122 0.000 3.118 311 T HA 0.006 4.356 4.350 -0.001 0.000 0.260 311 T C 1.687 176.376 174.700 -0.018 0.000 1.139 311 T CA 0.560 62.601 62.100 -0.098 0.000 1.085 311 T CB -0.616 68.142 68.868 -0.184 0.000 0.934 311 T HN 0.213 nan 8.240 nan 0.000 0.518 312 Q N 0.043 119.846 119.800 0.005 0.000 2.408 312 Q HA 0.232 4.572 4.340 -0.001 0.000 0.205 312 Q C 0.813 176.855 176.000 0.071 0.000 0.919 312 Q CA -0.140 55.686 55.803 0.039 0.000 0.932 312 Q CB 0.358 29.121 28.738 0.042 0.000 1.058 312 Q HN 0.458 nan 8.270 nan 0.000 0.517 313 R N 1.641 122.192 120.500 0.086 0.000 2.594 313 R HA 0.137 4.476 4.340 -0.001 0.000 0.272 313 R C 0.467 176.835 176.300 0.113 0.000 1.074 313 R CA -0.116 56.053 56.100 0.116 0.000 1.105 313 R CB 0.493 30.878 30.300 0.143 0.000 1.008 313 R HN 0.165 nan 8.270 nan 0.000 0.472 314 M N 0.150 119.827 119.600 0.129 0.000 2.198 314 M HA 0.219 4.698 4.480 -0.001 0.000 0.315 314 M C 0.042 176.432 176.300 0.151 0.000 1.134 314 M CA -0.148 55.240 55.300 0.146 0.000 1.171 314 M CB 0.748 33.459 32.600 0.185 0.000 1.413 314 M HN 0.526 nan 8.290 nan 0.000 0.467 315 T N -0.765 113.885 114.554 0.161 0.000 2.934 315 T HA 0.424 4.774 4.350 -0.001 0.000 0.283 315 T C 1.133 175.954 174.700 0.203 0.000 1.005 315 T CA -0.704 61.498 62.100 0.171 0.000 1.041 315 T CB 0.808 69.766 68.868 0.151 0.000 1.042 315 T HN 0.703 nan 8.240 nan 0.000 0.505 316 I N 0.289 120.973 120.570 0.190 0.000 2.185 316 I HA -0.170 3.999 4.170 -0.001 0.000 0.246 316 I C 2.361 178.629 176.117 0.252 0.000 1.088 316 I CA 1.640 63.048 61.300 0.181 0.000 1.347 316 I CB -2.297 35.734 38.000 0.053 0.000 1.041 316 I HN 0.703 nan 8.210 nan 0.000 0.415 317 T N 0.564 115.234 114.554 0.193 0.000 2.665 317 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 317 T C 1.786 176.588 174.700 0.171 0.000 1.035 317 T CA 2.190 64.387 62.100 0.162 0.000 1.151 317 T CB -0.384 68.559 68.868 0.125 0.000 0.862 317 T HN 0.579 nan 8.240 nan 0.000 0.438 318 E N 0.018 120.330 120.200 0.185 0.000 2.047 318 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 318 E C 1.912 178.647 176.600 0.224 0.000 0.987 318 E CA 0.817 57.322 56.400 0.175 0.000 0.799 318 E CB -0.313 29.486 29.700 0.164 0.000 0.752 318 E HN 0.459 nan 8.360 nan 0.000 0.449 319 F N 1.306 121.330 119.950 0.124 0.000 2.115 319 F HA -0.268 4.258 4.527 -0.001 0.000 0.300 319 F C 2.140 178.027 175.800 0.145 0.000 1.092 319 F CA 1.474 59.550 58.000 0.128 0.000 1.245 319 F CB 0.032 39.083 39.000 0.084 0.000 0.995 319 F HN -0.018 nan 8.300 nan 0.000 0.481 320 M N -0.403 119.338 119.600 0.235 0.000 2.492 320 M HA -0.061 4.419 4.480 -0.001 0.000 0.262 320 M C 0.902 177.237 176.300 0.058 0.000 1.090 320 M CA 0.995 56.376 55.300 0.134 0.000 1.110 320 M CB -0.959 31.756 32.600 0.191 0.000 1.407 320 M HN 0.185 nan 8.290 nan 0.000 0.470 321 N N -0.853 117.893 118.700 0.077 0.000 2.280 321 N HA -0.021 4.718 4.740 -0.001 0.000 0.192 321 N C 0.368 175.899 175.510 0.036 0.000 1.109 321 N CA 0.071 53.151 53.050 0.050 0.000 0.855 321 N CB -0.018 38.500 38.487 0.052 0.000 0.974 321 N HN 0.225 nan 8.380 nan 0.000 0.482 322 H N 1.417 120.454 119.070 -0.056 0.000 2.886 322 H HA 0.054 4.610 4.556 -0.001 0.000 0.329 322 H C -1.612 173.699 175.328 -0.029 0.000 1.044 322 H CA -1.226 54.792 56.048 -0.051 0.000 1.456 322 H CB 1.256 30.951 29.762 -0.113 0.000 1.464 322 H HN -0.005 nan 8.280 nan 0.000 0.573 323 P HA -0.200 nan 4.420 nan 0.000 0.217 323 P C 1.305 178.711 177.300 0.177 0.000 1.151 323 P CA 1.556 64.660 63.100 0.008 0.000 0.849 323 P CB -0.157 31.490 31.700 -0.088 0.000 0.787 324 W N -0.364 121.094 121.300 0.264 0.000 2.402 324 W HA -0.107 4.552 4.660 -0.001 0.000 0.286 324 W C 1.744 178.245 176.519 -0.032 0.000 1.221 324 W CA 1.160 58.566 57.345 0.101 0.000 1.257 324 W CB -0.286 29.207 29.460 0.054 0.000 1.120 324 W HN -0.194 nan 8.180 nan 0.000 0.551 325 I N -0.371 120.245 120.570 0.077 0.000 2.296 325 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 325 I C 2.300 178.353 176.117 -0.107 0.000 1.087 325 I CA 1.221 62.440 61.300 -0.134 0.000 1.393 325 I CB -1.504 36.338 38.000 -0.263 0.000 1.093 325 I HN 0.037 nan 8.210 nan 0.000 0.421 326 M N 0.083 119.656 119.600 -0.044 0.000 2.213 326 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 326 M C 0.673 176.939 176.300 -0.056 0.000 1.062 326 M CA 1.722 57.002 55.300 -0.034 0.000 1.105 326 M CB 0.115 32.708 32.600 -0.012 0.000 1.385 326 M HN 0.195 nan 8.290 nan 0.000 0.417 327 Q N -0.780 118.975 119.800 -0.076 0.000 2.628 327 Q HA 0.137 4.477 4.340 -0.001 0.000 0.397 327 Q C 1.079 176.977 176.000 -0.170 0.000 0.916 327 Q CA -0.243 55.503 55.803 -0.095 0.000 1.071 327 Q CB 0.618 29.319 28.738 -0.062 0.000 1.367 327 Q HN 0.442 nan 8.270 nan 0.000 0.404 328 S N -1.203 114.367 115.700 -0.217 0.000 2.383 328 S HA -0.223 4.247 4.470 -0.001 0.000 0.229 328 S C 2.046 176.474 174.600 -0.287 0.000 1.030 328 S CA 1.891 59.883 58.200 -0.347 0.000 1.002 328 S CB -0.544 62.464 63.200 -0.319 0.000 0.829 328 S HN 0.609 nan 8.310 nan 0.000 0.467 329 T N -0.666 113.779 114.554 -0.182 0.000 2.951 329 T HA 0.123 4.472 4.350 -0.001 0.000 0.268 329 T C 1.588 176.215 174.700 -0.121 0.000 1.073 329 T CA 1.107 63.123 62.100 -0.140 0.000 1.134 329 T CB -0.409 68.402 68.868 -0.095 0.000 0.884 329 T HN 0.346 nan 8.240 nan 0.000 0.479 330 K N 1.596 121.928 120.400 -0.113 0.000 2.504 330 K HA 0.168 4.487 4.320 -0.001 0.000 0.195 330 K C 0.809 177.352 176.600 -0.095 0.000 1.036 330 K CA 0.031 56.267 56.287 -0.086 0.000 0.984 330 K CB -0.417 32.044 32.500 -0.065 0.000 0.788 330 K HN 0.576 nan 8.250 nan 0.000 0.488 331 V N -0.466 119.352 119.914 -0.160 0.000 2.881 331 V HA 0.398 4.517 4.120 -0.001 0.000 0.303 331 V C -2.536 173.502 176.094 -0.093 0.000 1.070 331 V CA -2.178 60.035 62.300 -0.146 0.000 1.074 331 V CB 0.964 32.577 31.823 -0.350 0.000 1.012 331 V HN -0.035 nan 8.190 nan 0.000 0.482 332 P HA 0.272 nan 4.420 nan 0.000 0.274 332 P C -0.481 176.786 177.300 -0.055 0.000 1.237 332 P CA -0.134 62.949 63.100 -0.028 0.000 0.793 332 P CB 0.318 32.021 31.700 0.006 0.000 0.977 333 Q N -0.222 119.541 119.800 -0.061 0.000 2.225 333 Q HA 0.059 4.398 4.340 -0.001 0.000 0.222 333 Q C 0.116 176.069 176.000 -0.078 0.000 0.887 333 Q CA -0.049 55.704 55.803 -0.084 0.000 0.958 333 Q CB -0.249 28.443 28.738 -0.077 0.000 1.058 333 Q HN 0.467 nan 8.270 nan 0.000 0.459 334 T N 0.941 115.458 114.554 -0.061 0.000 2.853 334 T HA 0.182 4.532 4.350 -0.001 0.000 0.298 334 T C -2.289 172.368 174.700 -0.071 0.000 0.978 334 T CA -1.617 60.453 62.100 -0.050 0.000 1.152 334 T CB 0.751 69.603 68.868 -0.026 0.000 0.914 334 T HN 0.052 nan 8.240 nan 0.000 0.539 335 P HA 0.328 nan 4.420 nan 0.000 0.272 335 P C -0.749 176.511 177.300 -0.068 0.000 1.223 335 P CA -0.366 62.689 63.100 -0.074 0.000 0.784 335 P CB 0.696 32.350 31.700 -0.075 0.000 0.923 336 L N 1.655 122.852 121.223 -0.044 0.000 2.371 336 L HA 0.369 4.708 4.340 -0.001 0.000 0.262 336 L C 1.671 178.542 176.870 0.001 0.000 1.006 336 L CA -0.923 53.919 54.840 0.003 0.000 0.818 336 L CB 1.673 43.747 42.059 0.025 0.000 1.354 336 L HN 0.443 nan 8.230 nan 0.000 0.415 337 H N 0.023 119.062 119.070 -0.052 0.000 2.563 337 H HA -0.055 4.500 4.556 -0.001 0.000 0.272 337 H C 0.992 176.303 175.328 -0.029 0.000 1.005 337 H CA 0.780 56.811 56.048 -0.028 0.000 1.171 337 H CB 0.060 29.808 29.762 -0.023 0.000 1.351 337 H HN 0.725 nan 8.280 nan 0.000 0.602 338 T N 0.023 114.620 114.554 0.070 0.000 2.614 338 T HA -0.215 4.135 4.350 -0.001 0.000 0.263 338 T C 2.329 176.977 174.700 -0.087 0.000 1.055 338 T CA 1.669 63.751 62.100 -0.030 0.000 1.162 338 T CB -0.335 68.525 68.868 -0.013 0.000 0.863 338 T HN 0.336 nan 8.240 nan 0.000 0.414 339 S N 1.050 116.699 115.700 -0.084 0.000 2.368 339 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 339 S C 2.260 176.831 174.600 -0.048 0.000 1.030 339 S CA 0.976 59.114 58.200 -0.104 0.000 0.999 339 S CB -0.356 62.803 63.200 -0.069 0.000 0.844 339 S HN 0.266 nan 8.310 nan 0.000 0.459 340 R N 0.689 121.181 120.500 -0.014 0.000 2.080 340 R HA -0.076 4.263 4.340 -0.001 0.000 0.236 340 R C 2.192 178.502 176.300 0.017 0.000 1.137 340 R CA 2.008 58.111 56.100 0.005 0.000 0.943 340 R CB -1.136 29.173 30.300 0.014 0.000 0.846 340 R HN 0.451 nan 8.270 nan 0.000 0.431 341 V N 1.472 121.409 119.914 0.037 0.000 2.407 341 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 341 V C 2.357 178.459 176.094 0.014 0.000 1.055 341 V CA 1.113 63.448 62.300 0.058 0.000 1.049 341 V CB -0.436 31.468 31.823 0.135 0.000 0.662 341 V HN 0.223 nan 8.190 nan 0.000 0.455 342 L N -0.054 121.145 121.223 -0.040 0.000 2.353 342 L HA -0.106 4.233 4.340 -0.001 0.000 0.220 342 L C 2.177 179.030 176.870 -0.027 0.000 1.133 342 L CA 1.581 56.383 54.840 -0.064 0.000 0.798 342 L CB -1.370 40.609 42.059 -0.134 0.000 0.922 342 L HN 0.386 nan 8.230 nan 0.000 0.445 343 K N 0.022 120.412 120.400 -0.017 0.000 1.974 343 K HA -0.130 4.190 4.320 -0.001 0.000 0.211 343 K C 1.775 178.374 176.600 -0.000 0.000 1.039 343 K CA 0.999 57.282 56.287 -0.006 0.000 0.947 343 K CB 0.075 32.573 32.500 -0.004 0.000 0.735 343 K HN 0.179 nan 8.250 nan 0.000 0.441 344 E N 1.343 121.545 120.200 0.004 0.000 2.172 344 E HA -0.221 4.128 4.350 -0.001 0.000 0.213 344 E C 0.093 176.690 176.600 -0.004 0.000 1.051 344 E CA 1.442 57.844 56.400 0.003 0.000 0.860 344 E CB -0.668 29.036 29.700 0.007 0.000 0.755 344 E HN 0.422 nan 8.360 nan 0.000 0.462 345 D N 1.195 121.592 120.400 -0.005 0.000 2.522 345 D HA 0.121 4.761 4.640 -0.001 0.000 0.218 345 D C 0.817 177.117 176.300 0.001 0.000 1.149 345 D CA 0.005 54.000 54.000 -0.008 0.000 0.981 345 D CB 0.977 41.768 40.800 -0.014 0.000 1.041 345 D HN 0.076 nan 8.370 nan 0.000 0.518 346 K N 1.167 121.569 120.400 0.004 0.000 2.025 346 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 346 K C 1.097 177.705 176.600 0.014 0.000 1.049 346 K CA 1.098 57.392 56.287 0.011 0.000 0.933 346 K CB 0.401 32.908 32.500 0.011 0.000 0.714 346 K HN 0.069 nan 8.250 nan 0.000 0.438 347 E N 0.653 120.857 120.200 0.007 0.000 2.082 347 E HA -0.211 4.138 4.350 -0.001 0.000 0.215 347 E C 0.780 177.386 176.600 0.010 0.000 1.048 347 E CA 1.564 57.967 56.400 0.006 0.000 0.869 347 E CB -0.182 29.516 29.700 -0.004 0.000 0.773 347 E HN 0.257 nan 8.360 nan 0.000 0.466 348 R N 0.000 120.502 120.500 0.003 0.000 2.786 348 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 348 R CA 0.000 56.104 56.100 0.007 0.000 0.921 348 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535