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 3idx_1_G DATA FIRST_RESID 83 DATA SEQUENCE EVVLVNVTEN FNWcKNDMVE QMHEDIcSLW DQSLKPcVKL TPLcVGAXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGScNTSVIT QAcPKVSFEP IPIHYcAPAG FAILKcNNKT DATA SEQUENCE FNGTGPcTNV STVQcTHGIR PVVSSQLLLN GSLAEEEVVI RScNFTDNAK DATA SEQUENCE TIIVQLNTSV EINcTGAXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGHcN DATA SEQUENCE IARAKWNNTL KQIASKLREQ FGNNKTIIFK QSSGGDPEIV THWFNcGGEF DATA SEQUENCE FYcNSTQLFN STWFNSXXXX XXXXXXXGSD TITLPcRIKQ IINMWcKVGK DATA SEQUENCE MMYAPPISGQ IRcSSNITGL LLTRDGGNSN NESEIFRPGG GDMRDNWRSE DATA SEQUENCE LYKYKVVKIE 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 83 E HA 0.000 nan 4.350 nan 0.000 0.291 83 E C 0.000 176.616 176.600 0.027 0.000 1.382 83 E CA 0.000 56.420 56.400 0.033 0.000 0.976 83 E CB 0.000 29.719 29.700 0.032 0.000 0.812 84 V N 3.440 123.371 119.914 0.029 0.000 2.461 84 V HA 0.283 4.403 4.120 0.000 0.000 0.275 84 V C 0.239 176.346 176.094 0.023 0.000 1.047 84 V CA -0.438 61.875 62.300 0.022 0.000 0.955 84 V CB 1.325 33.160 31.823 0.019 0.000 0.988 84 V HN 0.149 nan 8.190 nan 0.000 0.471 85 V N 6.841 126.764 119.914 0.016 0.000 2.368 85 V HA 0.196 4.316 4.120 0.000 0.000 0.266 85 V C 0.149 176.249 176.094 0.010 0.000 1.045 85 V CA -0.505 61.802 62.300 0.012 0.000 0.899 85 V CB 1.093 32.920 31.823 0.006 0.000 1.006 85 V HN 0.577 nan 8.190 nan 0.000 0.470 86 L N 7.425 128.655 121.223 0.012 0.000 2.536 86 L HA 0.127 4.467 4.340 0.000 0.000 0.282 86 L C 0.446 177.318 176.870 0.003 0.000 1.174 86 L CA 0.661 55.506 54.840 0.008 0.000 0.989 86 L CB 0.302 42.367 42.059 0.010 0.000 1.311 86 L HN 0.626 nan 8.230 nan 0.000 0.455 87 V N 0.845 120.760 119.914 0.001 0.000 2.655 87 V HA 0.272 4.392 4.120 0.000 0.000 0.300 87 V C 0.963 177.056 176.094 -0.002 0.000 1.044 87 V CA -0.555 61.744 62.300 -0.001 0.000 1.095 87 V CB 0.311 32.133 31.823 -0.001 0.000 0.952 87 V HN 0.900 nan 8.190 nan 0.000 0.485 88 N N 0.518 119.217 118.700 -0.002 0.000 2.741 88 N HA -0.141 4.599 4.740 0.000 0.000 0.251 88 N C -0.427 175.082 175.510 -0.002 0.000 1.112 88 N CA 1.201 54.250 53.050 -0.002 0.000 0.750 88 N CB -1.601 36.885 38.487 -0.002 0.000 1.119 88 N HN 0.762 nan 8.380 nan 0.000 0.561 89 V N 0.119 120.032 119.914 -0.002 0.000 2.483 89 V HA 0.553 4.673 4.120 0.000 0.000 0.295 89 V C 0.556 176.649 176.094 -0.001 0.000 1.035 89 V CA -0.324 61.973 62.300 -0.004 0.000 0.896 89 V CB 2.113 33.933 31.823 -0.005 0.000 0.986 89 V HN 0.118 nan 8.190 nan 0.000 0.447 90 T N 4.205 118.757 114.554 -0.003 0.000 2.815 90 T HA 0.493 4.843 4.350 0.000 0.000 0.289 90 T C -0.571 174.123 174.700 -0.009 0.000 1.000 90 T CA -0.326 61.777 62.100 0.003 0.000 0.958 90 T CB 1.327 70.201 68.868 0.011 0.000 0.944 90 T HN 0.756 nan 8.240 nan 0.000 0.442 91 E N 2.614 122.805 120.200 -0.015 0.000 2.263 91 E HA 0.508 4.858 4.350 0.000 0.000 0.264 91 E C -0.860 175.693 176.600 -0.078 0.000 0.923 91 E CA -0.876 55.465 56.400 -0.098 0.000 0.802 91 E CB 0.907 30.478 29.700 -0.216 0.000 1.228 91 E HN 0.284 nan 8.360 nan 0.000 0.417 92 N N 2.290 120.909 118.700 -0.135 0.000 2.444 92 N HA 0.330 5.070 4.740 0.000 0.000 0.262 92 N C -1.279 174.186 175.510 -0.077 0.000 0.974 92 N CA -0.267 52.783 53.050 0.001 0.000 0.933 92 N CB 0.306 38.816 38.487 0.038 0.000 1.137 92 N HN 0.294 nan 8.380 nan 0.000 0.498 93 F N 0.804 120.887 119.950 0.223 0.000 2.411 93 F HA 0.459 4.986 4.527 0.000 0.000 0.324 93 F C 0.954 176.938 175.800 0.306 0.000 1.086 93 F CA -0.747 57.423 58.000 0.284 0.000 1.028 93 F CB 1.004 40.258 39.000 0.423 0.000 1.284 93 F HN 0.276 nan 8.300 nan 0.000 0.501 94 N N 1.041 120.044 118.700 0.505 0.000 2.827 94 N HA 0.029 4.769 4.740 0.000 0.000 0.240 94 N C 0.123 175.899 175.510 0.443 0.000 1.352 94 N CA -0.637 52.664 53.050 0.418 0.000 0.760 94 N CB 0.227 38.860 38.487 0.243 0.000 1.426 94 N HN 0.661 nan 8.380 nan 0.000 0.561 95 W N 1.484 122.905 121.300 0.202 0.000 2.468 95 W HA 0.009 4.669 4.660 0.000 0.000 0.262 95 W C 0.511 177.100 176.519 0.117 0.000 1.241 95 W CA 0.198 57.651 57.345 0.180 0.000 1.232 95 W CB -1.642 27.931 29.460 0.190 0.000 1.124 95 W HN 0.396 nan 8.180 nan 0.000 0.597 96 c N 0.809 119.252 118.600 -0.261 0.000 2.514 96 c HA 0.115 4.685 4.570 0.000 0.000 0.271 96 c C 1.567 175.573 174.090 -0.140 0.000 1.399 96 c CA 0.557 56.647 56.329 -0.398 0.000 1.765 96 c CB -0.925 41.336 42.510 -0.415 0.000 1.893 96 c HN 0.136 nan 8.230 nan 0.000 0.531 97 K N 1.734 122.125 120.400 -0.015 0.000 3.082 97 K HA 0.160 4.480 4.320 0.000 0.000 0.203 97 K C -0.580 176.050 176.600 0.050 0.000 1.177 97 K CA -0.012 56.282 56.287 0.012 0.000 1.041 97 K CB -0.081 32.438 32.500 0.032 0.000 1.312 97 K HN 0.192 nan 8.250 nan 0.000 0.526 98 N N 1.114 119.840 118.700 0.044 0.000 2.479 98 N HA 0.048 4.788 4.740 0.000 0.000 0.261 98 N C -0.142 175.370 175.510 0.003 0.000 0.979 98 N CA -0.313 52.778 53.050 0.068 0.000 0.930 98 N CB 1.701 40.275 38.487 0.146 0.000 1.172 98 N HN 0.096 nan 8.380 nan 0.000 0.499 99 D N 2.966 123.355 120.400 -0.018 0.000 2.347 99 D HA 0.046 4.686 4.640 0.000 0.000 0.215 99 D C 1.601 177.828 176.300 -0.121 0.000 0.976 99 D CA 0.985 54.952 54.000 -0.055 0.000 0.884 99 D CB 0.268 41.044 40.800 -0.041 0.000 0.915 99 D HN 0.615 nan 8.370 nan 0.000 0.526 100 M N -0.725 118.768 119.600 -0.178 0.000 2.108 100 M HA -0.164 4.316 4.480 0.000 0.000 0.261 100 M C 2.114 178.237 176.300 -0.296 0.000 1.066 100 M CA 0.917 55.990 55.300 -0.377 0.000 1.107 100 M CB -0.257 32.064 32.600 -0.465 0.000 1.356 100 M HN -0.027 nan 8.290 nan 0.000 0.406 101 V N 0.830 120.654 119.914 -0.150 0.000 2.324 101 V HA -0.252 3.868 4.120 0.000 0.000 0.250 101 V C 2.424 178.410 176.094 -0.181 0.000 1.060 101 V CA 1.898 64.134 62.300 -0.106 0.000 1.042 101 V CB -0.776 31.054 31.823 0.012 0.000 0.650 101 V HN 0.466 nan 8.190 nan 0.000 0.450 102 E N -0.396 119.726 120.200 -0.129 0.000 2.112 102 E HA -0.196 4.154 4.350 0.000 0.000 0.190 102 E C 2.141 178.679 176.600 -0.104 0.000 0.979 102 E CA 0.849 57.198 56.400 -0.085 0.000 0.814 102 E CB -0.294 29.374 29.700 -0.052 0.000 0.762 102 E HN 0.666 nan 8.360 nan 0.000 0.460 103 Q N -0.277 119.432 119.800 -0.151 0.000 2.119 103 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 103 Q C 2.213 178.084 176.000 -0.216 0.000 0.972 103 Q CA 0.951 56.677 55.803 -0.129 0.000 0.847 103 Q CB 0.046 28.742 28.738 -0.071 0.000 0.903 103 Q HN 0.211 nan 8.270 nan 0.000 0.433 104 M N -0.444 118.902 119.600 -0.424 0.000 2.098 104 M HA -0.178 4.303 4.480 0.000 0.000 0.262 104 M C 2.169 177.996 176.300 -0.788 0.000 1.072 104 M CA 1.495 56.346 55.300 -0.748 0.000 1.133 104 M CB -1.354 30.428 32.600 -1.363 0.000 1.344 104 M HN 0.368 nan 8.290 nan 0.000 0.414 105 H N 0.656 119.173 119.070 -0.921 0.000 2.426 105 H HA -0.154 4.402 4.556 0.000 0.000 0.298 105 H C 1.612 176.874 175.328 -0.111 0.000 1.107 105 H CA 1.562 57.367 56.048 -0.405 0.000 1.298 105 H CB 0.324 29.973 29.762 -0.188 0.000 1.377 105 H HN 0.398 nan 8.280 nan 0.000 0.519 106 E N -0.213 119.892 120.200 -0.158 0.000 2.086 106 E HA -0.076 4.274 4.350 0.000 0.000 0.190 106 E C 1.160 177.703 176.600 -0.095 0.000 0.975 106 E CA 0.827 57.159 56.400 -0.113 0.000 0.813 106 E CB 0.203 29.878 29.700 -0.043 0.000 0.768 106 E HN 0.607 nan 8.360 nan 0.000 0.457 107 D N -0.445 119.893 120.400 -0.103 0.000 2.454 107 D HA 0.090 4.730 4.640 0.000 0.000 0.214 107 D C 0.519 176.797 176.300 -0.036 0.000 1.088 107 D CA -0.054 53.911 54.000 -0.059 0.000 0.855 107 D CB 1.032 41.799 40.800 -0.055 0.000 1.025 107 D HN 0.020 nan 8.370 nan 0.000 0.502 108 I N 1.819 122.362 120.570 -0.044 0.000 2.371 108 I HA 0.128 4.298 4.170 0.000 0.000 0.290 108 I C 0.205 176.387 176.117 0.108 0.000 1.028 108 I CA -0.302 61.021 61.300 0.040 0.000 1.345 108 I CB 0.654 38.711 38.000 0.096 0.000 1.407 108 I HN -0.071 nan 8.210 nan 0.000 0.501 109 c N 4.253 122.895 118.600 0.070 0.000 2.507 109 c HA 0.432 5.002 4.570 0.000 0.000 0.319 109 c C 0.818 174.908 174.090 -0.000 0.000 1.208 109 c CA -0.591 55.786 56.329 0.080 0.000 1.619 109 c CB 1.672 44.238 42.510 0.094 0.000 2.230 109 c HN 0.792 nan 8.230 nan 0.000 0.492 110 S N 1.751 117.428 115.700 -0.039 0.000 2.560 110 S HA 0.433 4.903 4.470 0.000 0.000 0.284 110 S C -0.432 173.925 174.600 -0.406 0.000 1.327 110 S CA 0.011 58.004 58.200 -0.345 0.000 1.055 110 S CB 0.050 62.911 63.200 -0.565 0.000 0.868 110 S HN 0.463 nan 8.310 nan 0.000 0.506 111 L N 2.565 123.429 121.223 -0.600 0.000 2.401 111 L HA 0.594 4.934 4.340 0.000 0.000 0.266 111 L C -0.851 175.770 176.870 -0.416 0.000 0.991 111 L CA -0.679 53.968 54.840 -0.323 0.000 0.818 111 L CB 1.583 43.514 42.059 -0.212 0.000 1.321 111 L HN 0.571 nan 8.230 nan 0.000 0.413 112 W N 0.878 122.303 121.300 0.207 0.000 2.844 112 W HA 0.432 5.092 4.660 0.000 0.000 0.340 112 W C -0.988 175.691 176.519 0.267 0.000 1.093 112 W CA -0.352 57.135 57.345 0.236 0.000 1.212 112 W CB 2.608 32.238 29.460 0.284 0.000 1.422 112 W HN 0.386 nan 8.180 nan 0.000 0.515 113 D N 0.435 121.062 120.400 0.377 0.000 2.601 113 D HA 0.204 4.844 4.640 0.000 0.000 0.230 113 D C -0.675 175.550 176.300 -0.126 0.000 1.106 113 D CA -0.411 53.677 54.000 0.148 0.000 0.873 113 D CB 1.835 42.672 40.800 0.062 0.000 1.515 113 D HN 0.151 nan 8.370 nan 0.000 0.468 114 Q N 0.821 120.370 119.800 -0.419 0.000 2.311 114 Q HA 0.350 4.690 4.340 0.000 0.000 0.272 114 Q C -0.628 175.204 176.000 -0.281 0.000 1.012 114 Q CA 0.166 55.577 55.803 -0.653 0.000 0.891 114 Q CB 1.200 29.582 28.738 -0.593 0.000 1.201 114 Q HN 0.175 nan 8.270 nan 0.000 0.391 115 S N 2.708 118.276 115.700 -0.220 0.000 2.536 115 S HA 0.654 5.124 4.470 0.000 0.000 0.298 115 S C -1.042 173.509 174.600 -0.081 0.000 1.083 115 S CA -0.711 57.428 58.200 -0.101 0.000 0.995 115 S CB 0.786 63.959 63.200 -0.043 0.000 1.058 115 S HN 0.507 nan 8.310 nan 0.000 0.488 116 L N 3.689 124.881 121.223 -0.053 0.000 2.341 116 L HA 0.573 4.913 4.340 0.000 0.000 0.278 116 L C -0.274 176.583 176.870 -0.021 0.000 1.005 116 L CA -0.417 54.401 54.840 -0.037 0.000 0.818 116 L CB 1.807 43.846 42.059 -0.034 0.000 1.259 116 L HN 0.644 nan 8.230 nan 0.000 0.418 117 K N 3.871 124.262 120.400 -0.015 0.000 2.961 117 K HA 0.290 4.610 4.320 0.000 0.000 0.187 117 K C -2.380 174.216 176.600 -0.006 0.000 1.110 117 K CA -1.417 54.865 56.287 -0.008 0.000 0.968 117 K CB 0.405 32.902 32.500 -0.004 0.000 1.287 117 K HN 0.327 nan 8.250 nan 0.000 0.578 118 P HA -0.006 nan 4.420 nan 0.000 0.267 118 P C 0.050 177.348 177.300 -0.004 0.000 1.200 118 P CA -0.267 62.829 63.100 -0.006 0.000 0.772 118 P CB 0.690 32.385 31.700 -0.007 0.000 0.855 119 c N 0.984 119.582 118.600 -0.003 0.000 3.213 119 c HA 0.862 5.432 4.570 0.000 0.000 0.319 119 c C -0.128 173.961 174.090 -0.001 0.000 1.386 119 c CA -0.869 55.459 56.329 -0.002 0.000 1.494 119 c CB 1.420 43.930 42.510 -0.001 0.000 1.905 119 c HN 0.562 nan 8.230 nan 0.000 0.456 120 V N -0.839 119.075 119.914 -0.001 0.000 2.769 120 V HA 0.707 4.827 4.120 0.000 0.000 0.312 120 V C -0.891 175.203 176.094 -0.000 0.000 1.061 120 V CA -0.567 61.733 62.300 -0.001 0.000 0.931 120 V CB 1.577 33.400 31.823 -0.001 0.000 1.010 120 V HN 1.010 nan 8.190 nan 0.000 0.433 121 K N 3.989 124.389 120.400 0.000 0.000 2.206 121 K HA 0.650 4.970 4.320 0.000 0.000 0.264 121 K C -1.235 175.365 176.600 0.001 0.000 0.967 121 K CA -0.573 55.714 56.287 0.001 0.000 0.844 121 K CB 2.429 34.930 32.500 0.001 0.000 1.099 121 K HN 0.756 nan 8.250 nan 0.000 0.441 122 L N 2.233 123.457 121.223 0.001 0.000 2.313 122 L HA 0.399 4.739 4.340 0.000 0.000 0.283 122 L C -1.016 175.854 176.870 0.001 0.000 1.013 122 L CA -0.172 54.668 54.840 0.001 0.000 0.816 122 L CB 1.665 43.724 42.059 0.000 0.000 1.236 122 L HN 0.600 nan 8.230 nan 0.000 0.419 123 T N 5.001 119.556 114.554 0.001 0.000 2.890 123 T HA 0.402 4.752 4.350 0.000 0.000 0.295 123 T C -2.638 172.062 174.700 0.001 0.000 0.993 123 T CA -1.119 60.982 62.100 0.001 0.000 0.979 123 T CB 1.734 70.603 68.868 0.001 0.000 0.967 123 T HN 0.316 nan 8.240 nan 0.000 0.441 124 P HA 0.188 nan 4.420 nan 0.000 0.268 124 P C -0.424 176.877 177.300 0.001 0.000 1.204 124 P CA -0.641 62.460 63.100 0.001 0.000 0.768 124 P CB 0.503 32.203 31.700 0.001 0.000 0.842 125 L N 4.786 126.009 121.223 0.001 0.000 2.598 125 L HA 0.183 4.523 4.340 0.000 0.000 0.241 125 L C 0.856 177.726 176.870 0.001 0.000 1.244 125 L CA 0.123 54.963 54.840 0.001 0.000 1.198 125 L CB -1.030 41.030 42.059 0.001 0.000 1.448 125 L HN 0.406 nan 8.230 nan 0.000 0.406 126 c N 0.146 118.747 118.600 0.001 0.000 2.413 126 c HA -0.052 4.519 4.570 0.000 0.000 0.278 126 c C 1.654 175.745 174.090 0.001 0.000 1.224 126 c CA 0.682 57.011 56.329 0.001 0.000 1.732 126 c CB -0.667 41.844 42.510 0.001 0.000 2.050 126 c HN 0.664 nan 8.230 nan 0.000 0.463 127 V N -1.090 118.825 119.914 0.001 0.000 3.876 127 V HA -0.104 4.017 4.120 0.000 0.000 0.550 127 V C 0.670 176.765 176.094 0.001 0.000 0.692 127 V CA 0.674 62.975 62.300 0.001 0.000 2.121 127 V CB -1.880 29.943 31.823 0.001 0.000 2.501 127 V HN 0.735 nan 8.190 nan 0.000 0.523 128 G N -0.268 108.533 108.800 0.001 0.000 2.403 128 G HA2 0.745 4.705 3.960 0.000 0.000 0.259 128 G HA3 0.745 4.705 3.960 0.000 0.000 0.259 128 G C -0.096 174.805 174.900 0.001 0.000 1.244 128 G CA 0.460 45.561 45.100 0.001 0.000 0.849 128 G HN 1.833 nan 8.290 nan 0.000 0.532 195 S N 0.588 116.288 115.700 0.001 0.000 2.420 195 S HA 0.459 4.929 4.470 0.000 0.000 0.313 195 S C -0.022 174.579 174.600 0.001 0.000 1.079 195 S CA -0.289 57.911 58.200 0.001 0.000 1.104 195 S CB 0.979 64.179 63.200 0.001 0.000 0.969 195 S HN 0.332 nan 8.310 nan 0.000 0.471 196 c N 4.529 123.129 118.600 0.001 0.000 2.717 196 c HA 0.265 4.835 4.570 0.000 0.000 0.306 196 c C 1.365 175.456 174.090 0.001 0.000 1.225 196 c CA -1.365 54.964 56.329 0.001 0.000 1.658 196 c CB -1.643 40.868 42.510 0.001 0.000 1.714 196 c HN 0.894 nan 8.230 nan 0.000 0.463 197 N N -0.137 118.564 118.700 0.001 0.000 2.375 197 N HA 0.011 4.751 4.740 0.000 0.000 0.220 197 N C -0.214 175.297 175.510 0.000 0.000 1.170 197 N CA 0.121 53.171 53.050 0.000 0.000 0.833 197 N CB 0.071 38.558 38.487 0.000 0.000 1.069 197 N HN 0.436 nan 8.380 nan 0.000 0.479 198 T N -0.655 113.899 114.554 0.001 0.000 2.916 198 T HA 0.498 4.848 4.350 0.000 0.000 0.305 198 T C -1.085 173.615 174.700 0.001 0.000 1.119 198 T CA -0.473 61.627 62.100 0.001 0.000 1.008 198 T CB 1.922 70.791 68.868 0.001 0.000 1.129 198 T HN 0.008 nan 8.240 nan 0.000 0.480 199 S N 1.073 116.774 115.700 0.001 0.000 2.548 199 S HA 0.690 5.160 4.470 0.000 0.000 0.286 199 S C -0.714 173.886 174.600 0.001 0.000 1.098 199 S CA -0.667 57.533 58.200 0.001 0.000 0.930 199 S CB 1.746 64.946 63.200 0.000 0.000 1.070 199 S HN 0.505 nan 8.310 nan 0.000 0.480 200 V N 3.175 123.090 119.914 0.001 0.000 2.394 200 V HA 0.484 4.604 4.120 0.000 0.000 0.282 200 V C -0.444 175.651 176.094 0.001 0.000 1.031 200 V CA -0.623 61.678 62.300 0.001 0.000 0.881 200 V CB 1.242 33.066 31.823 0.001 0.000 0.982 200 V HN 0.753 nan 8.190 nan 0.000 0.451 201 I N 5.132 125.702 120.570 0.000 0.000 2.339 201 I HA 0.632 4.802 4.170 0.000 0.000 0.290 201 I C 0.044 176.161 176.117 0.000 0.000 0.994 201 I CA 0.725 62.025 61.300 0.000 0.000 1.191 201 I CB 1.506 39.506 38.000 0.000 0.000 1.343 201 I HN 0.670 nan 8.210 nan 0.000 0.458 202 T N 6.447 121.001 114.554 0.000 0.000 2.876 202 T HA 0.430 4.781 4.350 0.000 0.000 0.289 202 T C -0.668 174.032 174.700 0.000 0.000 1.014 202 T CA -0.596 61.504 62.100 0.000 0.000 0.986 202 T CB 1.430 70.299 68.868 0.001 0.000 1.021 202 T HN 0.566 nan 8.240 nan 0.000 0.458 203 Q N 1.033 120.833 119.800 -0.000 0.000 2.261 203 Q HA 0.715 5.055 4.340 0.000 0.000 0.252 203 Q C -0.167 175.833 176.000 -0.000 0.000 0.915 203 Q CA -0.569 55.234 55.803 -0.001 0.000 0.915 203 Q CB 1.504 30.241 28.738 -0.001 0.000 1.204 203 Q HN 0.822 nan 8.270 nan 0.000 0.421 204 A N 0.158 122.978 122.820 -0.000 0.000 2.701 204 A HA 0.565 4.885 4.320 0.000 0.000 0.290 204 A C -0.757 176.827 177.584 -0.000 0.000 1.267 204 A CA -0.481 51.556 52.037 0.000 0.000 0.709 204 A CB 0.387 19.388 19.000 0.001 0.000 1.352 204 A HN 0.914 nan 8.150 nan 0.000 0.519 205 c N -0.102 118.498 118.600 0.001 0.000 3.899 205 c HA -0.069 4.501 4.570 0.000 0.000 0.297 205 c C -1.233 172.856 174.090 -0.000 0.000 1.371 205 c CA 0.265 56.595 56.329 0.001 0.000 2.088 205 c CB -2.522 39.988 42.510 0.000 0.000 1.346 205 c HN 0.688 nan 8.230 nan 0.000 0.658 206 P HA 0.064 nan 4.420 nan 0.000 0.257 206 P C 0.310 177.610 177.300 -0.000 0.000 1.325 206 P CA 0.548 63.648 63.100 -0.001 0.000 0.850 206 P CB 0.230 31.931 31.700 0.001 0.000 1.324 207 K N 0.569 120.971 120.400 0.003 0.000 2.368 207 K HA 0.261 4.581 4.320 0.000 0.000 0.282 207 K C -0.221 176.380 176.600 0.002 0.000 1.035 207 K CA -0.373 55.919 56.287 0.008 0.000 0.973 207 K CB 1.421 33.929 32.500 0.013 0.000 0.957 207 K HN -0.101 nan 8.250 nan 0.000 0.474 208 V N 3.648 123.563 119.914 0.003 0.000 2.350 208 V HA 0.254 4.375 4.120 0.000 0.000 0.276 208 V C -0.259 175.842 176.094 0.012 0.000 1.028 208 V CA -0.113 62.173 62.300 -0.024 0.000 0.860 208 V CB 1.040 32.832 31.823 -0.051 0.000 0.990 208 V HN 0.910 nan 8.190 nan 0.000 0.453 209 S N 6.488 122.190 115.700 0.003 0.000 2.739 209 S HA 0.725 5.195 4.470 0.000 0.000 0.306 209 S C -0.796 173.833 174.600 0.048 0.000 1.115 209 S CA -0.681 57.579 58.200 0.101 0.000 0.985 209 S CB 1.678 64.930 63.200 0.088 0.000 1.133 209 S HN 0.535 nan 8.310 nan 0.000 0.541 210 F N 1.127 121.089 119.950 0.020 0.000 2.411 210 F HA 0.479 5.006 4.527 0.000 0.000 0.352 210 F C 0.816 176.731 175.800 0.191 0.000 1.123 210 F CA -0.566 57.487 58.000 0.089 0.000 1.044 210 F CB 1.433 40.449 39.000 0.027 0.000 1.135 210 F HN 0.500 nan 8.300 nan 0.000 0.461 211 E N 4.204 124.595 120.200 0.319 0.000 2.212 211 E HA 0.361 4.711 4.350 0.000 0.000 0.270 211 E C -2.546 174.241 176.600 0.310 0.000 0.956 211 E CA -2.325 54.249 56.400 0.290 0.000 0.825 211 E CB 1.415 31.189 29.700 0.123 0.000 1.167 211 E HN 0.188 nan 8.360 nan 0.000 0.400 212 P HA 0.179 nan 4.420 nan 0.000 0.271 212 P C -0.241 176.978 177.300 -0.135 0.000 1.216 212 P CA 0.109 63.069 63.100 -0.233 0.000 0.771 212 P CB 0.440 32.003 31.700 -0.227 0.000 0.864 213 I N 5.244 125.705 120.570 -0.182 0.000 2.342 213 I HA 0.230 4.401 4.170 0.000 0.000 0.291 213 I C -1.963 174.090 176.117 -0.108 0.000 1.010 213 I CA -2.516 58.728 61.300 -0.093 0.000 1.308 213 I CB 1.044 39.005 38.000 -0.066 0.000 1.400 213 I HN 0.148 nan 8.210 nan 0.000 0.488 214 P HA 0.135 nan 4.420 nan 0.000 0.267 214 P C -0.851 176.385 177.300 -0.106 0.000 1.205 214 P CA 0.071 63.114 63.100 -0.096 0.000 0.765 214 P CB 0.344 32.010 31.700 -0.057 0.000 0.828 215 I N 3.650 124.127 120.570 -0.156 0.000 2.404 215 I HA 0.301 4.471 4.170 0.000 0.000 0.293 215 I C 0.602 176.599 176.117 -0.200 0.000 0.992 215 I CA -0.412 60.836 61.300 -0.087 0.000 1.149 215 I CB 0.908 38.902 38.000 -0.010 0.000 1.315 215 I HN 0.364 nan 8.210 nan 0.000 0.446 216 H N 5.115 124.181 119.070 -0.007 0.000 2.466 216 H HA 0.236 4.792 4.556 0.000 0.000 0.338 216 H C -1.219 174.092 175.328 -0.029 0.000 1.091 216 H CA -0.520 55.512 56.048 -0.026 0.000 1.207 216 H CB 2.432 32.171 29.762 -0.038 0.000 1.466 216 H HN 0.510 nan 8.280 nan 0.000 0.493 217 Y N 2.578 122.839 120.300 -0.065 0.000 2.365 217 Y HA 0.207 4.757 4.550 0.000 0.000 0.340 217 Y C -0.602 175.240 175.900 -0.097 0.000 1.016 217 Y CA -0.529 57.507 58.100 -0.107 0.000 1.196 217 Y CB 0.446 38.800 38.460 -0.177 0.000 1.167 217 Y HN 0.545 nan 8.280 nan 0.000 0.509 218 c N 6.270 124.527 118.600 -0.570 0.000 2.345 218 c HA 0.763 5.333 4.570 0.000 0.000 0.323 218 c C 0.287 174.087 174.090 -0.483 0.000 1.276 218 c CA -1.109 55.004 56.329 -0.359 0.000 1.543 218 c CB -0.086 42.291 42.510 -0.223 0.000 2.211 218 c HN 1.032 nan 8.230 nan 0.000 0.493 219 A N 5.138 127.861 122.820 -0.162 0.000 2.511 219 A HA 0.513 4.833 4.320 0.000 0.000 0.242 219 A C -2.048 175.499 177.584 -0.061 0.000 1.069 219 A CA -0.395 51.618 52.037 -0.040 0.000 0.763 219 A CB -0.390 18.686 19.000 0.127 0.000 1.001 219 A HN 0.737 nan 8.150 nan 0.000 0.498 220 P HA 0.330 nan 4.420 nan 0.000 0.271 220 P C -0.037 177.337 177.300 0.123 0.000 1.233 220 P CA 0.001 63.081 63.100 -0.033 0.000 0.789 220 P CB 0.407 32.029 31.700 -0.132 0.000 0.951 221 A N 1.133 124.013 122.820 0.099 0.000 2.540 221 A HA 0.405 4.725 4.320 0.000 0.000 0.239 221 A C 1.447 179.160 177.584 0.214 0.000 1.061 221 A CA 0.735 52.841 52.037 0.115 0.000 0.758 221 A CB -1.492 17.545 19.000 0.062 0.000 0.991 221 A HN 0.918 nan 8.150 nan 0.000 0.502 222 G N 0.370 109.239 108.800 0.115 0.000 2.157 222 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 222 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 222 G C -0.108 174.660 174.900 -0.220 0.000 0.979 222 G CA 0.577 45.662 45.100 -0.025 0.000 0.650 222 G HN 0.809 nan 8.290 nan 0.000 0.529 223 F N 0.047 120.001 119.950 0.007 0.000 2.664 223 F HA 0.889 5.416 4.527 0.000 0.000 0.329 223 F C 0.403 176.218 175.800 0.025 0.000 1.090 223 F CA -0.319 57.693 58.000 0.019 0.000 0.978 223 F CB 2.028 41.047 39.000 0.031 0.000 1.378 223 F HN 0.523 nan 8.300 nan 0.000 0.495 224 A N 0.475 123.443 122.820 0.247 0.000 2.602 224 A HA 0.840 5.160 4.320 0.000 0.000 0.290 224 A C -1.782 175.913 177.584 0.184 0.000 1.114 224 A CA -0.640 51.496 52.037 0.166 0.000 0.683 224 A CB 1.268 20.327 19.000 0.099 0.000 1.281 224 A HN 0.601 nan 8.150 nan 0.000 0.416 225 I N 1.157 121.830 120.570 0.171 0.000 2.339 225 I HA 0.324 4.494 4.170 0.000 0.000 0.290 225 I C -0.715 175.536 176.117 0.224 0.000 0.994 225 I CA -0.298 61.129 61.300 0.211 0.000 1.191 225 I CB 1.382 39.508 38.000 0.209 0.000 1.343 225 I HN 0.449 nan 8.210 nan 0.000 0.458 226 L N 6.863 128.232 121.223 0.244 0.000 2.305 226 L HA 0.389 4.729 4.340 0.000 0.000 0.281 226 L C 0.106 177.209 176.870 0.388 0.000 1.085 226 L CA -0.255 54.742 54.840 0.261 0.000 0.813 226 L CB 0.809 42.963 42.059 0.157 0.000 1.157 226 L HN 0.554 nan 8.230 nan 0.000 0.436 227 K N 3.567 124.114 120.400 0.246 0.000 2.413 227 K HA 0.298 4.618 4.320 0.000 0.000 0.257 227 K C -0.998 175.518 176.600 -0.140 0.000 0.946 227 K CA -0.631 55.664 56.287 0.013 0.000 0.823 227 K CB 1.603 34.122 32.500 0.032 0.000 1.109 227 K HN 0.633 nan 8.250 nan 0.000 0.427 228 c N 4.550 122.840 118.600 -0.517 0.000 2.629 228 c HA 0.191 4.761 4.570 0.000 0.000 0.410 228 c C 0.692 174.555 174.090 -0.379 0.000 1.339 228 c CA -0.079 55.880 56.329 -0.617 0.000 1.810 228 c CB -1.307 40.486 42.510 -1.194 0.000 2.549 228 c HN 1.049 nan 8.230 nan 0.000 0.589 229 N N 2.585 121.141 118.700 -0.240 0.000 2.236 229 N HA 0.044 4.784 4.740 0.000 0.000 0.196 229 N C -0.166 175.273 175.510 -0.119 0.000 1.114 229 N CA -0.178 52.782 53.050 -0.150 0.000 0.859 229 N CB -0.043 38.392 38.487 -0.088 0.000 0.982 229 N HN 0.664 nan 8.380 nan 0.000 0.493 230 N N 2.012 120.623 118.700 -0.149 0.000 2.434 230 N HA -0.028 4.712 4.740 0.000 0.000 0.268 230 N C -0.048 175.449 175.510 -0.021 0.000 1.256 230 N CA 0.474 53.479 53.050 -0.075 0.000 0.914 230 N CB 0.533 38.975 38.487 -0.075 0.000 1.088 230 N HN 0.078 nan 8.380 nan 0.000 0.478 231 K N 1.892 122.285 120.400 -0.011 0.000 2.630 231 K HA 0.082 4.402 4.320 0.000 0.000 0.204 231 K C -0.165 176.444 176.600 0.016 0.000 1.024 231 K CA 0.399 56.687 56.287 0.002 0.000 1.157 231 K CB 0.294 32.785 32.500 -0.014 0.000 0.899 231 K HN 0.463 nan 8.250 nan 0.000 0.501 232 T N -0.185 114.392 114.554 0.039 0.000 3.855 232 T HA 0.083 4.433 4.350 0.000 0.000 0.313 232 T C -0.855 173.877 174.700 0.053 0.000 0.938 232 T CA -0.627 61.480 62.100 0.012 0.000 1.011 232 T CB -0.251 68.608 68.868 -0.016 0.000 1.188 232 T HN 0.065 nan 8.240 nan 0.000 0.477 233 F N 4.763 124.665 119.950 -0.080 0.000 2.529 233 F HA 0.301 4.828 4.527 0.000 0.000 0.365 233 F C 1.126 176.812 175.800 -0.189 0.000 1.102 233 F CA -1.182 56.756 58.000 -0.104 0.000 1.271 233 F CB 0.807 39.745 39.000 -0.103 0.000 1.120 233 F HN 0.180 nan 8.300 nan 0.000 0.579 234 N N 2.825 121.086 118.700 -0.731 0.000 2.322 234 N HA 0.171 4.911 4.740 0.000 0.000 0.194 234 N C 1.234 176.058 175.510 -1.142 0.000 1.126 234 N CA 0.537 53.144 53.050 -0.739 0.000 0.845 234 N CB 0.151 38.400 38.487 -0.398 0.000 0.976 234 N HN 0.887 nan 8.380 nan 0.000 0.475 235 G N -1.330 106.384 108.800 -1.810 0.000 2.284 235 G HA2 -0.250 3.710 3.960 0.000 0.000 0.247 235 G HA3 -0.250 3.710 3.960 0.000 0.000 0.247 235 G C -0.034 174.513 174.900 -0.588 0.000 1.012 235 G CA 0.592 44.874 45.100 -1.364 0.000 0.618 235 G HN 0.521 nan 8.290 nan 0.000 0.521 236 T N 0.664 114.898 114.554 -0.533 0.000 2.841 236 T HA 0.746 5.096 4.350 0.000 0.000 0.285 236 T C 0.562 175.329 174.700 0.112 0.000 0.991 236 T CA 0.952 63.079 62.100 0.045 0.000 0.966 236 T CB 1.517 70.477 68.868 0.154 0.000 0.962 236 T HN 2.082 nan 8.240 nan 0.000 0.438 237 G N 5.104 114.100 108.800 0.326 0.000 2.378 237 G HA2 0.001 3.961 3.960 0.000 0.000 0.198 237 G HA3 0.001 3.961 3.960 0.000 0.000 0.198 237 G C -3.314 171.841 174.900 0.424 0.000 1.223 237 G CA -1.170 44.115 45.100 0.309 0.000 1.088 237 G HN 0.605 nan 8.290 nan 0.000 0.530 238 P HA 0.492 nan 4.420 nan 0.000 0.287 238 P C -0.486 176.921 177.300 0.179 0.000 1.281 238 P CA -0.308 62.919 63.100 0.213 0.000 0.781 238 P CB 1.574 33.350 31.700 0.128 0.000 0.903 239 c N 3.909 122.551 118.600 0.069 0.000 2.239 239 c HA 0.247 4.817 4.570 0.000 0.000 0.325 239 c C 1.881 175.958 174.090 -0.022 0.000 1.231 239 c CA 0.102 56.364 56.329 -0.113 0.000 1.652 239 c CB -0.992 41.390 42.510 -0.213 0.000 2.284 239 c HN 0.734 nan 8.230 nan 0.000 0.499 240 T N 0.914 115.454 114.554 -0.022 0.000 3.148 240 T HA 0.046 4.396 4.350 0.000 0.000 0.253 240 T C 0.288 174.978 174.700 -0.017 0.000 1.134 240 T CA 0.419 62.515 62.100 -0.006 0.000 1.051 240 T CB -0.436 68.433 68.868 0.003 0.000 0.959 240 T HN 0.663 nan 8.240 nan 0.000 0.525 241 N N 0.546 119.223 118.700 -0.037 0.000 2.594 241 N HA 0.421 5.161 4.740 0.000 0.000 0.280 241 N C -1.865 173.620 175.510 -0.041 0.000 1.156 241 N CA -0.452 52.576 53.050 -0.036 0.000 0.831 241 N CB 1.776 40.237 38.487 -0.043 0.000 1.379 241 N HN 0.059 nan 8.380 nan 0.000 0.536 242 V N 1.426 121.337 119.914 -0.006 0.000 2.735 242 V HA 0.669 4.789 4.120 0.000 0.000 0.310 242 V C -0.068 176.042 176.094 0.028 0.000 1.061 242 V CA -0.608 61.709 62.300 0.027 0.000 0.913 242 V CB 1.916 33.782 31.823 0.072 0.000 1.005 242 V HN 0.601 nan 8.190 nan 0.000 0.428 243 S N 1.330 117.054 115.700 0.041 0.000 2.648 243 S HA 0.679 5.150 4.470 0.000 0.000 0.305 243 S C -0.368 174.279 174.600 0.078 0.000 1.094 243 S CA -0.566 57.661 58.200 0.047 0.000 0.983 243 S CB 2.078 65.299 63.200 0.036 0.000 1.101 243 S HN 0.749 nan 8.310 nan 0.000 0.514 244 T N 2.118 116.713 114.554 0.069 0.000 2.791 244 T HA 0.607 4.957 4.350 0.000 0.000 0.288 244 T C -0.420 174.331 174.700 0.086 0.000 0.999 244 T CA -0.475 61.675 62.100 0.083 0.000 0.952 244 T CB 0.628 69.531 68.868 0.058 0.000 0.938 244 T HN 0.519 nan 8.240 nan 0.000 0.444 245 V N 2.647 122.631 119.914 0.117 0.000 3.046 245 V HA 0.564 4.684 4.120 0.000 0.000 0.316 245 V C 0.579 176.728 176.094 0.091 0.000 1.104 245 V CA -0.851 61.514 62.300 0.108 0.000 1.006 245 V CB 2.028 33.943 31.823 0.153 0.000 1.058 245 V HN 0.766 nan 8.190 nan 0.000 0.440 246 Q N 0.184 120.020 119.800 0.059 0.000 2.376 246 Q HA 0.317 4.657 4.340 0.000 0.000 0.206 246 Q C 0.132 176.144 176.000 0.021 0.000 0.921 246 Q CA 0.721 56.546 55.803 0.036 0.000 0.911 246 Q CB 0.795 29.538 28.738 0.008 0.000 1.032 246 Q HN 0.847 nan 8.270 nan 0.000 0.510 247 c N -0.149 118.466 118.600 0.025 0.000 3.090 247 c HA 0.453 5.023 4.570 0.000 0.000 0.305 247 c C 0.396 174.491 174.090 0.009 0.000 1.292 247 c CA -1.026 55.309 56.329 0.009 0.000 1.482 247 c CB 1.707 44.203 42.510 -0.022 0.000 1.897 247 c HN 0.426 nan 8.230 nan 0.000 0.469 248 T N -0.850 113.652 114.554 -0.087 0.000 2.816 248 T HA 0.355 4.705 4.350 0.000 0.000 0.282 248 T C 0.259 174.992 174.700 0.056 0.000 0.993 248 T CA -0.183 61.716 62.100 -0.336 0.000 0.994 248 T CB 0.309 68.725 68.868 -0.753 0.000 1.025 248 T HN 0.882 nan 8.240 nan 0.000 0.529 249 H N -0.523 118.672 119.070 0.209 0.000 2.836 249 H HA 0.261 4.817 4.556 0.000 0.000 0.368 249 H C 0.748 176.062 175.328 -0.023 0.000 1.164 249 H CA -0.558 55.609 56.048 0.199 0.000 1.425 249 H CB -0.238 29.636 29.762 0.186 0.000 1.414 249 H HN 0.926 nan 8.280 nan 0.000 0.614 250 G N 1.663 110.461 108.800 -0.004 0.000 2.343 250 G HA2 0.356 4.316 3.960 0.000 0.000 0.254 250 G HA3 0.356 4.316 3.960 0.000 0.000 0.254 250 G C -0.171 174.691 174.900 -0.062 0.000 1.277 250 G CA -0.556 44.239 45.100 -0.507 0.000 0.909 250 G HN 0.644 nan 8.290 nan 0.000 0.502 251 I N 2.267 122.741 120.570 -0.159 0.000 2.406 251 I HA 0.316 4.486 4.170 0.000 0.000 0.290 251 I C 0.165 176.243 176.117 -0.065 0.000 0.999 251 I CA -0.717 60.575 61.300 -0.015 0.000 1.124 251 I CB 2.154 40.182 38.000 0.047 0.000 1.289 251 I HN 0.365 nan 8.210 nan 0.000 0.441 252 R N 6.440 126.895 120.500 -0.075 0.000 2.471 252 R HA 0.345 4.685 4.340 0.000 0.000 0.292 252 R C -2.460 173.746 176.300 -0.156 0.000 1.192 252 R CA -1.648 54.380 56.100 -0.121 0.000 1.257 252 R CB 0.404 30.643 30.300 -0.102 0.000 1.130 252 R HN 0.292 nan 8.270 nan 0.000 0.558 253 P HA -0.002 nan 4.420 nan 0.000 0.265 253 P C -0.802 176.391 177.300 -0.178 0.000 1.193 253 P CA -0.058 62.906 63.100 -0.226 0.000 0.765 253 P CB 0.862 32.514 31.700 -0.080 0.000 0.823 254 V N 3.960 123.760 119.914 -0.191 0.000 2.612 254 V HA 0.121 4.241 4.120 0.000 0.000 0.301 254 V C -0.151 175.872 176.094 -0.118 0.000 1.059 254 V CA -0.788 61.440 62.300 -0.120 0.000 0.886 254 V CB 2.349 34.106 31.823 -0.110 0.000 1.007 254 V HN 0.201 nan 8.190 nan 0.000 0.426 255 V N 4.911 124.771 119.914 -0.091 0.000 2.439 255 V HA 0.601 4.721 4.120 0.000 0.000 0.271 255 V C 0.476 176.449 176.094 -0.203 0.000 1.040 255 V CA 0.493 62.741 62.300 -0.086 0.000 1.002 255 V CB 0.836 32.649 31.823 -0.017 0.000 1.000 255 V HN 1.091 nan 8.190 nan 0.000 0.477 256 S N 3.576 119.229 115.700 -0.078 0.000 2.565 256 S HA 0.778 5.248 4.470 0.000 0.000 0.269 256 S C -0.655 174.055 174.600 0.183 0.000 1.153 256 S CA -0.305 57.884 58.200 -0.019 0.000 0.835 256 S CB 2.232 65.443 63.200 0.019 0.000 1.122 256 S HN 0.982 nan 8.310 nan 0.000 0.462 257 S N 0.624 116.503 115.700 0.298 0.000 2.600 257 S HA 0.719 5.189 4.470 0.000 0.000 0.300 257 S C 0.378 175.173 174.600 0.324 0.000 1.087 257 S CA -0.099 58.293 58.200 0.320 0.000 0.965 257 S CB 1.372 64.804 63.200 0.387 0.000 1.089 257 S HN 1.094 nan 8.310 nan 0.000 0.496 258 Q N -0.875 119.076 119.800 0.252 0.000 2.540 258 Q HA -0.241 4.099 4.340 0.000 0.000 0.186 258 Q C -0.571 175.589 176.000 0.266 0.000 2.876 258 Q CA 1.867 57.818 55.803 0.248 0.000 0.213 258 Q CB -1.485 27.460 28.738 0.345 0.000 0.199 258 Q HN 0.780 nan 8.270 nan 0.000 0.403 259 L N 1.527 122.941 121.223 0.320 0.000 2.346 259 L HA 0.585 4.925 4.340 0.000 0.000 0.276 259 L C -0.331 176.629 176.870 0.149 0.000 1.006 259 L CA -0.678 54.282 54.840 0.200 0.000 0.817 259 L CB 1.396 43.461 42.059 0.009 0.000 1.272 259 L HN 0.090 nan 8.230 nan 0.000 0.421 260 L N 4.364 125.636 121.223 0.082 0.000 2.275 260 L HA 0.535 4.875 4.340 0.000 0.000 0.288 260 L C -0.526 176.334 176.870 -0.018 0.000 1.046 260 L CA -0.308 54.548 54.840 0.027 0.000 0.805 260 L CB 1.166 43.240 42.059 0.025 0.000 1.193 260 L HN 0.416 nan 8.230 nan 0.000 0.426 261 L N 3.514 124.701 121.223 -0.060 0.000 2.342 261 L HA 0.503 4.843 4.340 0.000 0.000 0.271 261 L C 0.280 177.095 176.870 -0.092 0.000 1.008 261 L CA -0.904 53.874 54.840 -0.103 0.000 0.818 261 L CB 1.408 43.354 42.059 -0.187 0.000 1.296 261 L HN 0.562 nan 8.230 nan 0.000 0.427 262 N N 0.722 119.371 118.700 -0.084 0.000 2.708 262 N HA -0.158 4.582 4.740 0.000 0.000 0.249 262 N C -0.029 175.448 175.510 -0.056 0.000 1.097 262 N CA 1.030 54.039 53.050 -0.067 0.000 0.710 262 N CB -0.934 37.511 38.487 -0.069 0.000 1.032 262 N HN 0.980 nan 8.380 nan 0.000 0.551 263 G N -1.666 107.106 108.800 -0.047 0.000 2.671 263 G HA2 0.630 4.590 3.960 0.000 0.000 0.275 263 G HA3 0.630 4.590 3.960 0.000 0.000 0.275 263 G C -0.367 174.515 174.900 -0.029 0.000 1.368 263 G CA -0.281 44.802 45.100 -0.028 0.000 1.044 263 G HN 0.144 nan 8.290 nan 0.000 0.543 264 S N -0.634 115.055 115.700 -0.019 0.000 2.541 264 S HA 0.506 4.976 4.470 0.000 0.000 0.283 264 S C -0.059 174.526 174.600 -0.025 0.000 1.196 264 S CA -0.384 57.785 58.200 -0.052 0.000 1.062 264 S CB 1.141 64.275 63.200 -0.110 0.000 1.009 264 S HN 0.366 nan 8.310 nan 0.000 0.502 265 L N 2.068 123.268 121.223 -0.038 0.000 2.379 265 L HA 0.579 4.919 4.340 0.000 0.000 0.269 265 L C 0.683 177.537 176.870 -0.027 0.000 1.084 265 L CA -0.926 53.894 54.840 -0.033 0.000 0.802 265 L CB 0.616 42.652 42.059 -0.038 0.000 1.175 265 L HN 0.697 nan 8.230 nan 0.000 0.448 266 A N 1.335 124.133 122.820 -0.035 0.000 2.477 266 A HA 0.094 4.414 4.320 0.000 0.000 0.246 266 A C 0.888 178.452 177.584 -0.033 0.000 1.078 266 A CA -0.098 51.918 52.037 -0.036 0.000 0.770 266 A CB 0.062 19.026 19.000 -0.059 0.000 1.011 266 A HN 0.912 nan 8.150 nan 0.000 0.494 267 E N 1.164 121.349 120.200 -0.024 0.000 2.358 267 E HA -0.088 4.263 4.350 0.000 0.000 0.195 267 E C 0.805 177.387 176.600 -0.029 0.000 1.010 267 E CA 1.121 57.505 56.400 -0.027 0.000 0.856 267 E CB 0.334 30.020 29.700 -0.023 0.000 0.795 267 E HN 0.874 nan 8.360 nan 0.000 0.504 268 E N 0.189 120.369 120.200 -0.032 0.000 2.694 268 E HA 0.159 4.509 4.350 0.000 0.000 0.224 268 E C 0.319 176.894 176.600 -0.043 0.000 1.068 268 E CA -0.241 56.138 56.400 -0.035 0.000 1.043 268 E CB 0.521 30.202 29.700 -0.032 0.000 2.367 268 E HN -0.039 nan 8.360 nan 0.000 0.565 269 E N 0.994 121.164 120.200 -0.049 0.000 2.259 269 E HA 0.350 4.700 4.350 0.000 0.000 0.257 269 E C -0.795 175.763 176.600 -0.070 0.000 0.998 269 E CA -0.645 55.720 56.400 -0.059 0.000 0.866 269 E CB 2.250 31.914 29.700 -0.060 0.000 1.220 269 E HN -0.098 nan 8.360 nan 0.000 0.415 270 V N 1.861 121.728 119.914 -0.078 0.000 2.540 270 V HA 0.008 4.128 4.120 0.000 0.000 0.297 270 V C -0.126 175.913 176.094 -0.091 0.000 1.024 270 V CA 0.269 62.516 62.300 -0.088 0.000 1.105 270 V CB 0.638 32.401 31.823 -0.100 0.000 0.938 270 V HN 0.293 nan 8.190 nan 0.000 0.482 271 V N 7.075 126.929 119.914 -0.100 0.000 2.448 271 V HA 0.508 4.628 4.120 0.000 0.000 0.295 271 V C -0.061 175.974 176.094 -0.098 0.000 1.025 271 V CA -0.512 61.717 62.300 -0.119 0.000 0.859 271 V CB 1.685 33.406 31.823 -0.169 0.000 0.988 271 V HN 0.769 nan 8.190 nan 0.000 0.431 272 I N 2.934 123.474 120.570 -0.051 0.000 2.460 272 I HA 0.789 4.959 4.170 0.000 0.000 0.298 272 I C -0.321 175.886 176.117 0.149 0.000 0.989 272 I CA -0.687 60.646 61.300 0.054 0.000 1.173 272 I CB 1.693 39.771 38.000 0.129 0.000 1.338 272 I HN 0.503 nan 8.210 nan 0.000 0.456 273 R N 3.284 123.885 120.500 0.168 0.000 2.867 273 R HA 0.788 5.128 4.340 0.000 0.000 0.268 273 R C -1.111 175.235 176.300 0.077 0.000 1.014 273 R CA -1.054 55.146 56.100 0.168 0.000 0.946 273 R CB 2.229 32.403 30.300 -0.210 0.000 1.208 273 R HN 0.801 nan 8.270 nan 0.000 0.477 274 S N -0.671 115.007 115.700 -0.037 0.000 2.558 274 S HA 0.158 4.628 4.470 0.000 0.000 0.277 274 S C 0.238 174.816 174.600 -0.037 0.000 1.143 274 S CA -0.784 57.209 58.200 -0.345 0.000 0.865 274 S CB 1.152 63.523 63.200 -1.381 0.000 1.102 274 S HN 0.742 nan 8.310 nan 0.000 0.454 275 c N 2.395 120.913 118.600 -0.137 0.000 2.448 275 c HA 0.301 4.871 4.570 0.000 0.000 0.280 275 c C 0.920 174.980 174.090 -0.049 0.000 1.398 275 c CA 0.370 56.621 56.329 -0.129 0.000 1.774 275 c CB -1.248 41.096 42.510 -0.276 0.000 1.888 275 c HN 0.723 nan 8.230 nan 0.000 0.519 276 N N -1.093 117.545 118.700 -0.102 0.000 3.049 276 N HA 0.146 4.887 4.740 0.000 0.000 0.241 276 N C -0.174 175.337 175.510 0.002 0.000 1.323 276 N CA -0.473 52.573 53.050 -0.006 0.000 0.824 276 N CB -0.137 38.356 38.487 0.009 0.000 1.557 276 N HN 0.106 nan 8.380 nan 0.000 0.612 277 F N 0.626 120.628 119.950 0.087 0.000 2.333 277 F HA -0.066 4.461 4.527 0.000 0.000 0.300 277 F C 2.159 178.070 175.800 0.187 0.000 1.083 277 F CA 1.177 59.258 58.000 0.134 0.000 1.395 277 F CB 0.243 39.222 39.000 -0.036 0.000 1.056 277 F HN 0.373 nan 8.300 nan 0.000 0.529 278 T N -2.093 112.617 114.554 0.259 0.000 2.985 278 T HA -0.118 4.233 4.350 0.000 0.000 0.266 278 T C 0.594 175.380 174.700 0.143 0.000 1.076 278 T CA 0.654 62.870 62.100 0.195 0.000 1.135 278 T CB -0.234 68.709 68.868 0.124 0.000 0.890 278 T HN -0.041 nan 8.240 nan 0.000 0.480 279 D N 2.707 123.170 120.400 0.105 0.000 2.453 279 D HA 0.094 4.734 4.640 0.000 0.000 0.223 279 D C 0.737 177.072 176.300 0.058 0.000 1.183 279 D CA -0.526 53.510 54.000 0.060 0.000 0.933 279 D CB -0.051 40.765 40.800 0.026 0.000 1.038 279 D HN 0.244 nan 8.370 nan 0.000 0.513 280 N N 2.341 121.077 118.700 0.060 0.000 2.666 280 N HA -0.127 4.613 4.740 0.000 0.000 0.194 280 N C 0.937 176.454 175.510 0.013 0.000 1.220 280 N CA 0.741 53.814 53.050 0.038 0.000 0.928 280 N CB 0.045 38.531 38.487 -0.001 0.000 0.997 280 N HN 0.223 nan 8.380 nan 0.000 0.447 281 A N -0.766 122.059 122.820 0.009 0.000 2.303 281 A HA 0.143 4.463 4.320 0.000 0.000 0.217 281 A C 0.488 178.065 177.584 -0.011 0.000 1.205 281 A CA -0.162 51.874 52.037 -0.002 0.000 0.875 281 A CB 0.237 19.234 19.000 -0.005 0.000 0.910 281 A HN -0.009 nan 8.150 nan 0.000 0.501 282 K N 1.680 122.070 120.400 -0.018 0.000 2.276 282 K HA 0.313 4.633 4.320 0.000 0.000 0.283 282 K C -0.350 176.227 176.600 -0.039 0.000 1.044 282 K CA -0.006 56.251 56.287 -0.049 0.000 0.944 282 K CB 0.647 33.096 32.500 -0.085 0.000 1.012 282 K HN 0.155 nan 8.250 nan 0.000 0.472 283 T N 3.414 117.946 114.554 -0.037 0.000 2.916 283 T HA 0.165 4.516 4.350 0.000 0.000 0.303 283 T C 0.833 175.522 174.700 -0.017 0.000 1.025 283 T CA -0.018 62.080 62.100 -0.004 0.000 1.142 283 T CB 0.185 69.059 68.868 0.010 0.000 0.947 283 T HN 0.285 nan 8.240 nan 0.000 0.544 284 I N 4.189 124.779 120.570 0.035 0.000 2.304 284 I HA 0.311 4.481 4.170 0.000 0.000 0.291 284 I C 0.162 176.331 176.117 0.087 0.000 1.018 284 I CA -0.403 60.924 61.300 0.046 0.000 1.260 284 I CB 0.721 38.821 38.000 0.166 0.000 1.390 284 I HN 0.456 nan 8.210 nan 0.000 0.475 285 I N 7.326 127.956 120.570 0.100 0.000 2.304 285 I HA 0.242 4.412 4.170 0.000 0.000 0.291 285 I C -0.155 176.000 176.117 0.063 0.000 1.018 285 I CA -0.622 60.739 61.300 0.102 0.000 1.260 285 I CB 1.193 39.288 38.000 0.158 0.000 1.390 285 I HN 0.211 nan 8.210 nan 0.000 0.475 286 V N 6.496 126.438 119.914 0.047 0.000 2.481 286 V HA 0.273 4.393 4.120 0.000 0.000 0.286 286 V C 0.019 176.100 176.094 -0.022 0.000 1.042 286 V CA -0.511 61.794 62.300 0.008 0.000 0.928 286 V CB 1.477 33.304 31.823 0.006 0.000 0.986 286 V HN 0.726 nan 8.190 nan 0.000 0.462 287 Q N 3.973 123.736 119.800 -0.061 0.000 2.320 287 Q HA 0.521 4.861 4.340 0.000 0.000 0.268 287 Q C -1.274 174.682 176.000 -0.073 0.000 1.023 287 Q CA -0.565 55.197 55.803 -0.070 0.000 0.744 287 Q CB 1.475 30.144 28.738 -0.114 0.000 1.246 287 Q HN 0.721 nan 8.270 nan 0.000 0.462 288 L N 2.719 123.905 121.223 -0.063 0.000 2.453 288 L HA 0.205 4.545 4.340 0.000 0.000 0.261 288 L C 1.366 178.197 176.870 -0.064 0.000 1.179 288 L CA -0.435 54.360 54.840 -0.075 0.000 0.813 288 L CB 0.295 42.309 42.059 -0.075 0.000 1.110 288 L HN 0.730 nan 8.230 nan 0.000 0.466 289 N N -0.834 117.825 118.700 -0.068 0.000 2.325 289 N HA -0.012 4.728 4.740 0.000 0.000 0.182 289 N C 0.058 175.538 175.510 -0.049 0.000 1.088 289 N CA 0.071 53.087 53.050 -0.056 0.000 0.879 289 N CB 0.163 38.617 38.487 -0.055 0.000 0.983 289 N HN 0.694 nan 8.380 nan 0.000 0.471 290 T N -1.404 113.118 114.554 -0.054 0.000 2.886 290 T HA 0.577 4.927 4.350 0.000 0.000 0.292 290 T C -0.432 174.243 174.700 -0.042 0.000 1.012 290 T CA -0.899 61.175 62.100 -0.044 0.000 0.982 290 T CB 1.707 70.550 68.868 -0.042 0.000 1.018 290 T HN 0.174 nan 8.240 nan 0.000 0.451 291 S N 1.420 117.101 115.700 -0.032 0.000 2.565 291 S HA 0.583 5.054 4.470 0.000 0.000 0.274 291 S C -0.000 174.593 174.600 -0.011 0.000 1.309 291 S CA -0.817 57.368 58.200 -0.024 0.000 1.043 291 S CB 0.807 63.990 63.200 -0.028 0.000 0.939 291 S HN 0.706 nan 8.310 nan 0.000 0.504 292 V N 2.707 122.628 119.914 0.012 0.000 2.370 292 V HA 0.346 4.466 4.120 0.000 0.000 0.279 292 V C 0.467 176.565 176.094 0.006 0.000 1.029 292 V CA -0.624 61.701 62.300 0.043 0.000 0.870 292 V CB 0.921 32.837 31.823 0.154 0.000 0.984 292 V HN 0.993 nan 8.190 nan 0.000 0.451 293 E N 3.941 124.135 120.200 -0.011 0.000 2.338 293 E HA 0.453 4.803 4.350 0.000 0.000 0.272 293 E C -0.860 175.699 176.600 -0.068 0.000 1.029 293 E CA -0.281 56.094 56.400 -0.042 0.000 0.872 293 E CB 1.204 30.884 29.700 -0.033 0.000 1.015 293 E HN 0.662 nan 8.360 nan 0.000 0.417 294 I N 4.503 125.010 120.570 -0.106 0.000 2.468 294 I HA 0.279 4.449 4.170 0.000 0.000 0.285 294 I C -1.403 174.637 176.117 -0.128 0.000 1.039 294 I CA -0.823 60.394 61.300 -0.139 0.000 1.074 294 I CB 1.007 38.881 38.000 -0.210 0.000 1.228 294 I HN 0.448 nan 8.210 nan 0.000 0.436 295 N N 6.798 125.438 118.700 -0.100 0.000 2.426 295 N HA 0.405 5.145 4.740 0.000 0.000 0.275 295 N C -1.392 174.050 175.510 -0.113 0.000 1.019 295 N CA -0.227 52.767 53.050 -0.093 0.000 0.941 295 N CB 1.644 40.093 38.487 -0.063 0.000 1.123 295 N HN 0.463 nan 8.380 nan 0.000 0.486 296 c N 0.858 119.383 118.600 -0.124 0.000 2.431 296 c HA 0.566 5.136 4.570 0.000 0.000 0.321 296 c C 0.664 174.707 174.090 -0.078 0.000 1.202 296 c CA -0.682 55.572 56.329 -0.125 0.000 1.398 296 c CB 1.430 43.813 42.510 -0.211 0.000 2.047 296 c HN 0.643 nan 8.230 nan 0.000 0.465 297 T N 0.691 115.208 114.554 -0.062 0.000 2.912 297 T HA 0.534 4.884 4.350 0.000 0.000 0.288 297 T C 1.201 176.010 174.700 0.182 0.000 1.030 297 T CA 0.362 62.466 62.100 0.007 0.000 1.020 297 T CB 1.422 70.226 68.868 -0.106 0.000 1.056 297 T HN 0.877 nan 8.240 nan 0.000 0.480 298 G N 1.685 110.582 108.800 0.161 0.000 2.586 298 G HA2 0.307 4.267 3.960 0.000 0.000 0.215 298 G HA3 0.307 4.267 3.960 0.000 0.000 0.215 298 G C 0.720 175.658 174.900 0.063 0.000 1.128 298 G CA 0.557 45.727 45.100 0.117 0.000 0.774 298 G HN 0.996 nan 8.290 nan 0.000 0.543 330 H N -2.816 116.367 119.070 0.188 0.000 3.064 330 H HA 0.762 5.318 4.556 0.000 0.000 0.352 330 H C -1.157 174.270 175.328 0.164 0.000 1.260 330 H CA -1.135 55.009 56.048 0.160 0.000 1.160 330 H CB 1.232 31.050 29.762 0.093 0.000 1.879 330 H HN 0.123 nan 8.280 nan 0.000 0.544 331 c N 2.096 120.781 118.600 0.142 0.000 2.561 331 c HA 0.573 5.143 4.570 0.000 0.000 0.319 331 c C -0.739 173.370 174.090 0.031 0.000 1.198 331 c CA -0.679 55.671 56.329 0.035 0.000 1.665 331 c CB 1.175 43.727 42.510 0.070 0.000 2.258 331 c HN 0.797 nan 8.230 nan 0.000 0.493 332 N N 2.136 120.822 118.700 -0.023 0.000 2.354 332 N HA 0.675 5.415 4.740 0.000 0.000 0.287 332 N C -1.280 174.189 175.510 -0.069 0.000 1.016 332 N CA -0.190 52.851 53.050 -0.015 0.000 0.871 332 N CB 1.472 39.969 38.487 0.017 0.000 1.299 332 N HN 0.562 nan 8.380 nan 0.000 0.482 333 I N 0.938 121.452 120.570 -0.092 0.000 2.533 333 I HA 0.399 4.569 4.170 0.000 0.000 0.290 333 I C 0.195 176.281 176.117 -0.051 0.000 1.056 333 I CA -1.193 60.041 61.300 -0.110 0.000 1.057 333 I CB 1.982 39.831 38.000 -0.251 0.000 1.240 333 I HN 0.388 nan 8.210 nan 0.000 0.423 334 A N 5.840 128.657 122.820 -0.005 0.000 2.522 334 A HA 0.150 4.470 4.320 0.000 0.000 0.256 334 A C 1.442 179.062 177.584 0.060 0.000 1.086 334 A CA 0.043 52.094 52.037 0.023 0.000 0.763 334 A CB 0.113 19.129 19.000 0.027 0.000 1.024 334 A HN 0.970 nan 8.150 nan 0.000 0.502 335 R N 2.691 123.223 120.500 0.052 0.000 2.081 335 R HA -0.163 4.177 4.340 0.000 0.000 0.235 335 R C 2.145 178.517 176.300 0.119 0.000 1.131 335 R CA 1.800 57.954 56.100 0.089 0.000 0.960 335 R CB -0.313 30.021 30.300 0.056 0.000 0.856 335 R HN 0.836 nan 8.270 nan 0.000 0.436 336 A N 1.530 124.395 122.820 0.076 0.000 1.883 336 A HA -0.191 4.129 4.320 0.000 0.000 0.217 336 A C 1.954 179.576 177.584 0.065 0.000 1.186 336 A CA 1.632 53.707 52.037 0.064 0.000 0.624 336 A CB -0.383 18.641 19.000 0.040 0.000 0.822 336 A HN 0.228 nan 8.150 nan 0.000 0.444 337 K N -1.161 119.282 120.400 0.072 0.000 2.057 337 K HA -0.162 4.158 4.320 0.000 0.000 0.207 337 K C 1.963 178.609 176.600 0.076 0.000 1.049 337 K CA 1.166 57.489 56.287 0.059 0.000 0.931 337 K CB -0.526 32.014 32.500 0.067 0.000 0.714 337 K HN 0.852 nan 8.250 nan 0.000 0.440 338 W N 2.433 123.693 121.300 -0.067 0.000 2.381 338 W HA -0.217 4.443 4.660 0.000 0.000 0.301 338 W C 1.691 178.169 176.519 -0.070 0.000 1.205 338 W CA 1.519 58.805 57.345 -0.099 0.000 1.285 338 W CB -0.223 29.162 29.460 -0.125 0.000 1.133 338 W HN 0.193 nan 8.180 nan 0.000 0.521 339 N N 1.099 119.828 118.700 0.048 0.000 2.166 339 N HA -0.249 4.491 4.740 0.000 0.000 0.186 339 N C 1.401 176.893 175.510 -0.031 0.000 1.019 339 N CA 2.033 55.122 53.050 0.065 0.000 0.856 339 N CB -0.753 37.829 38.487 0.158 0.000 0.993 339 N HN 0.045 nan 8.380 nan 0.000 0.426 340 N N -1.237 117.421 118.700 -0.071 0.000 2.331 340 N HA -0.033 4.707 4.740 0.000 0.000 0.180 340 N C 1.204 176.565 175.510 -0.250 0.000 1.019 340 N CA 1.300 54.283 53.050 -0.112 0.000 0.881 340 N CB -0.239 38.211 38.487 -0.062 0.000 0.972 340 N HN 0.152 nan 8.380 nan 0.000 0.435 341 T N 0.306 114.642 114.554 -0.364 0.000 2.857 341 T HA 0.045 4.395 4.350 0.000 0.000 0.266 341 T C 1.773 176.085 174.700 -0.647 0.000 1.048 341 T CA 0.620 62.420 62.100 -0.499 0.000 1.139 341 T CB -0.099 68.380 68.868 -0.648 0.000 0.874 341 T HN 0.162 nan 8.240 nan 0.000 0.455 342 L N 0.767 121.512 121.223 -0.796 0.000 2.093 342 L HA -0.049 4.291 4.340 0.000 0.000 0.208 342 L C 2.690 178.951 176.870 -1.016 0.000 1.085 342 L CA 1.261 55.586 54.840 -0.859 0.000 0.755 342 L CB -0.444 41.229 42.059 -0.644 0.000 0.904 342 L HN 0.197 nan 8.230 nan 0.000 0.435 343 K N 0.110 119.866 120.400 -1.072 0.000 2.057 343 K HA -0.226 4.094 4.320 0.000 0.000 0.207 343 K C 2.126 178.424 176.600 -0.504 0.000 1.049 343 K CA 1.523 57.144 56.287 -1.109 0.000 0.931 343 K CB 0.027 32.213 32.500 -0.524 0.000 0.714 343 K HN 0.366 nan 8.250 nan 0.000 0.440 344 Q N 0.300 119.883 119.800 -0.361 0.000 2.046 344 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 344 Q C 2.216 178.098 176.000 -0.196 0.000 0.975 344 Q CA 1.649 57.323 55.803 -0.215 0.000 0.836 344 Q CB -0.099 28.524 28.738 -0.192 0.000 0.896 344 Q HN 0.375 nan 8.270 nan 0.000 0.428 345 I N 0.647 121.063 120.570 -0.257 0.000 2.226 345 I HA -0.254 3.916 4.170 0.000 0.000 0.245 345 I C 2.255 178.311 176.117 -0.102 0.000 1.100 345 I CA 1.039 62.234 61.300 -0.175 0.000 1.374 345 I CB -0.372 37.508 38.000 -0.200 0.000 1.057 345 I HN 0.139 nan 8.210 nan 0.000 0.413 346 A N -0.668 122.074 122.820 -0.130 0.000 2.167 346 A HA -0.110 4.210 4.320 0.000 0.000 0.214 346 A C 2.390 180.094 177.584 0.201 0.000 1.151 346 A CA 1.506 53.538 52.037 -0.009 0.000 0.735 346 A CB -0.370 18.486 19.000 -0.240 0.000 0.802 346 A HN 0.373 nan 8.150 nan 0.000 0.467 347 S N -0.943 114.816 115.700 0.097 0.000 2.458 347 S HA 0.003 4.473 4.470 0.000 0.000 0.223 347 S C 1.815 176.389 174.600 -0.044 0.000 1.019 347 S CA 0.698 58.934 58.200 0.058 0.000 0.937 347 S CB -0.135 63.094 63.200 0.048 0.000 0.788 347 S HN 0.431 nan 8.310 nan 0.000 0.511 348 K N 0.965 121.336 120.400 -0.048 0.000 2.361 348 K HA 0.249 4.570 4.320 0.000 0.000 0.196 348 K C 1.681 178.254 176.600 -0.045 0.000 1.039 348 K CA 0.279 56.525 56.287 -0.068 0.000 1.001 348 K CB -0.125 32.329 32.500 -0.076 0.000 0.795 348 K HN 0.419 nan 8.250 nan 0.000 0.495 349 L N -0.301 120.921 121.223 -0.002 0.000 2.209 349 L HA 0.050 4.390 4.340 0.000 0.000 0.207 349 L C 2.508 179.500 176.870 0.204 0.000 1.094 349 L CA 0.519 55.427 54.840 0.114 0.000 0.790 349 L CB -0.220 41.782 42.059 -0.096 0.000 0.932 349 L HN 0.054 nan 8.230 nan 0.000 0.447 350 R N 0.461 121.009 120.500 0.080 0.000 2.148 350 R HA -0.190 4.150 4.340 0.000 0.000 0.227 350 R C 2.060 178.342 176.300 -0.030 0.000 1.103 350 R CA 1.173 57.286 56.100 0.022 0.000 0.983 350 R CB 0.076 30.269 30.300 -0.179 0.000 0.874 350 R HN 0.329 nan 8.270 nan 0.000 0.451 351 E N -0.495 119.664 120.200 -0.068 0.000 2.435 351 E HA -0.175 4.175 4.350 0.000 0.000 0.195 351 E C 1.456 177.952 176.600 -0.172 0.000 1.029 351 E CA 0.604 56.933 56.400 -0.117 0.000 0.865 351 E CB 0.382 30.006 29.700 -0.126 0.000 0.833 351 E HN 0.199 nan 8.360 nan 0.000 0.510 352 Q N -1.214 118.465 119.800 -0.202 0.000 2.353 352 Q HA 0.110 4.450 4.340 0.000 0.000 0.240 352 Q C 0.323 175.961 176.000 -0.604 0.000 0.868 352 Q CA 0.514 56.020 55.803 -0.495 0.000 0.944 352 Q CB 0.279 28.561 28.738 -0.760 0.000 1.104 352 Q HN 0.240 nan 8.270 nan 0.000 0.531 353 F N -0.594 119.333 119.950 -0.039 0.000 2.746 353 F HA 0.605 5.132 4.527 0.000 0.000 0.320 353 F C 0.263 176.068 175.800 0.008 0.000 1.097 353 F CA 0.152 58.164 58.000 0.021 0.000 1.195 353 F CB 2.105 41.175 39.000 0.116 0.000 1.056 353 F HN 0.049 nan 8.300 nan 0.000 0.562 354 G N 0.962 109.819 108.800 0.096 0.000 2.897 354 G HA2 -0.162 3.799 3.960 0.000 0.000 0.392 354 G HA3 -0.162 3.799 3.960 0.000 0.000 0.392 354 G C -0.123 174.781 174.900 0.008 0.000 1.263 354 G CA -0.940 44.189 45.100 0.049 0.000 1.185 354 G HN -0.041 nan 8.290 nan 0.000 0.573 355 N N 0.503 119.181 118.700 -0.037 0.000 2.651 355 N HA -0.079 4.661 4.740 0.000 0.000 0.193 355 N C 0.689 176.151 175.510 -0.081 0.000 1.149 355 N CA 0.915 53.917 53.050 -0.079 0.000 0.933 355 N CB 0.177 38.616 38.487 -0.080 0.000 0.974 355 N HN 0.551 nan 8.380 nan 0.000 0.448 356 N N 0.861 119.541 118.700 -0.035 0.000 2.750 356 N HA 0.160 4.900 4.740 0.000 0.000 0.253 356 N C -1.524 174.001 175.510 0.025 0.000 1.408 356 N CA -0.071 52.969 53.050 -0.016 0.000 0.780 356 N CB 0.242 38.726 38.487 -0.006 0.000 1.191 356 N HN -0.093 nan 8.380 nan 0.000 0.511 357 K N 0.468 120.896 120.400 0.047 0.000 2.523 357 K HA 0.326 4.646 4.320 0.000 0.000 0.257 357 K C -0.896 175.801 176.600 0.162 0.000 0.932 357 K CA -0.648 55.694 56.287 0.093 0.000 0.812 357 K CB 1.974 34.536 32.500 0.103 0.000 1.326 357 K HN 0.092 nan 8.250 nan 0.000 0.433 358 T N 3.210 117.859 114.554 0.158 0.000 2.834 358 T HA 0.197 4.547 4.350 0.000 0.000 0.298 358 T C 0.214 175.033 174.700 0.199 0.000 0.966 358 T CA -0.189 62.035 62.100 0.206 0.000 1.141 358 T CB 0.079 69.023 68.868 0.126 0.000 0.905 358 T HN 0.201 nan 8.240 nan 0.000 0.535 359 I N 4.959 125.699 120.570 0.283 0.000 2.321 359 I HA 0.429 4.599 4.170 0.000 0.000 0.291 359 I C 0.193 176.344 176.117 0.057 0.000 0.998 359 I CA -0.814 60.593 61.300 0.178 0.000 1.227 359 I CB 0.787 38.897 38.000 0.185 0.000 1.368 359 I HN 0.566 nan 8.210 nan 0.000 0.466 360 I N 6.417 126.952 120.570 -0.059 0.000 2.466 360 I HA 0.381 4.551 4.170 0.000 0.000 0.289 360 I C -0.881 175.165 176.117 -0.117 0.000 1.026 360 I CA -0.518 60.760 61.300 -0.038 0.000 1.078 360 I CB 1.744 39.753 38.000 0.015 0.000 1.249 360 I HN 0.237 nan 8.210 nan 0.000 0.429 361 F N 5.299 125.449 119.950 0.333 0.000 2.436 361 F HA 0.579 5.106 4.527 0.000 0.000 0.340 361 F C 0.294 176.262 175.800 0.280 0.000 1.113 361 F CA -0.540 57.671 58.000 0.352 0.000 1.022 361 F CB 1.446 40.717 39.000 0.452 0.000 1.128 361 F HN 0.260 nan 8.300 nan 0.000 0.466 362 K N 1.460 122.099 120.400 0.398 0.000 2.466 362 K HA 0.385 4.705 4.320 0.000 0.000 0.260 362 K C -0.994 175.764 176.600 0.264 0.000 1.011 362 K CA -1.299 55.156 56.287 0.280 0.000 0.871 362 K CB 2.309 34.904 32.500 0.160 0.000 1.404 362 K HN 0.659 nan 8.250 nan 0.000 0.450 363 Q N 0.087 120.017 119.800 0.216 0.000 2.471 363 Q HA 0.216 4.556 4.340 0.000 0.000 0.223 363 Q C 0.099 176.166 176.000 0.112 0.000 1.045 363 Q CA -0.583 55.335 55.803 0.191 0.000 0.956 363 Q CB 0.642 29.484 28.738 0.172 0.000 1.249 363 Q HN 0.427 nan 8.270 nan 0.000 0.549 364 S N -0.030 115.726 115.700 0.093 0.000 2.566 364 S HA -0.017 4.453 4.470 0.000 0.000 0.280 364 S C 0.265 174.898 174.600 0.056 0.000 1.343 364 S CA -0.053 58.183 58.200 0.060 0.000 1.036 364 S CB 0.299 63.540 63.200 0.068 0.000 0.866 364 S HN 0.602 nan 8.310 nan 0.000 0.526 365 S N 2.330 118.052 115.700 0.037 0.000 2.605 365 S HA 0.476 4.946 4.470 0.000 0.000 0.217 365 S C 0.653 175.269 174.600 0.026 0.000 0.958 365 S CA 0.201 58.418 58.200 0.029 0.000 0.919 365 S CB -0.429 62.780 63.200 0.016 0.000 0.780 365 S HN 1.349 nan 8.310 nan 0.000 0.507 366 G N -0.504 108.314 108.800 0.031 0.000 2.355 366 G HA2 0.470 4.430 3.960 0.000 0.000 0.619 366 G HA3 0.470 4.430 3.960 0.000 0.000 0.619 366 G C -0.314 174.597 174.900 0.019 0.000 1.337 366 G CA -0.377 44.737 45.100 0.025 0.000 0.993 366 G HN 1.021 nan 8.290 nan 0.000 0.599 367 G N -0.707 108.099 108.800 0.010 0.000 2.316 367 G HA2 0.465 4.425 3.960 0.000 0.000 0.349 367 G HA3 0.465 4.425 3.960 0.000 0.000 0.349 367 G C -0.850 174.045 174.900 -0.009 0.000 1.274 367 G CA 0.381 45.481 45.100 -0.001 0.000 1.018 367 G HN 1.260 nan 8.290 nan 0.000 0.486 368 D N 1.223 121.606 120.400 -0.028 0.000 2.378 368 D HA 0.388 5.028 4.640 0.000 0.000 0.238 368 D C -0.965 175.316 176.300 -0.032 0.000 1.180 368 D CA -0.849 53.121 54.000 -0.051 0.000 0.895 368 D CB 0.709 41.456 40.800 -0.089 0.000 1.192 368 D HN 0.073 nan 8.370 nan 0.000 0.438 369 P HA -0.150 nan 4.420 nan 0.000 0.215 369 P C 0.824 178.192 177.300 0.113 0.000 1.157 369 P CA 1.316 64.454 63.100 0.063 0.000 0.874 369 P CB 0.222 31.905 31.700 -0.028 0.000 0.790 370 E N -1.106 119.005 120.200 -0.149 0.000 2.219 370 E HA -0.154 4.196 4.350 0.000 0.000 0.198 370 E C 1.943 178.484 176.600 -0.098 0.000 0.998 370 E CA 0.984 57.043 56.400 -0.568 0.000 0.818 370 E CB -0.720 28.291 29.700 -1.149 0.000 0.741 370 E HN 0.315 nan 8.360 nan 0.000 0.477 371 I N -1.036 119.519 120.570 -0.025 0.000 2.927 371 I HA -0.099 4.071 4.170 0.000 0.000 0.268 371 I C 1.600 177.778 176.117 0.101 0.000 1.153 371 I CA 0.222 61.554 61.300 0.053 0.000 1.459 371 I CB 0.379 38.390 38.000 0.017 0.000 1.149 371 I HN -0.034 nan 8.210 nan 0.000 0.443 372 V N 0.563 120.537 119.914 0.100 0.000 2.719 372 V HA -0.090 4.030 4.120 0.000 0.000 0.252 372 V C 1.225 177.427 176.094 0.181 0.000 1.065 372 V CA 1.507 63.879 62.300 0.120 0.000 1.086 372 V CB -0.908 30.972 31.823 0.095 0.000 0.700 372 V HN 0.540 nan 8.190 nan 0.000 0.467 373 T N -2.761 111.933 114.554 0.234 0.000 2.952 373 T HA 0.401 4.751 4.350 0.000 0.000 0.286 373 T C -0.209 174.715 174.700 0.373 0.000 1.024 373 T CA -0.564 61.721 62.100 0.307 0.000 1.029 373 T CB 1.362 70.444 68.868 0.357 0.000 1.094 373 T HN 0.302 nan 8.240 nan 0.000 0.515 374 H N 0.952 120.209 119.070 0.312 0.000 3.362 374 H HA 0.286 4.842 4.556 0.000 0.000 0.248 374 H C -1.031 174.553 175.328 0.426 0.000 1.276 374 H CA -0.926 55.325 56.048 0.339 0.000 1.520 374 H CB -0.600 29.331 29.762 0.282 0.000 1.624 374 H HN 0.638 nan 8.280 nan 0.000 0.502 375 W N 8.156 129.420 121.300 -0.059 0.000 2.390 375 W HA 0.449 5.109 4.660 0.000 0.000 0.312 375 W C -1.750 174.713 176.519 -0.094 0.000 1.123 375 W CA -1.150 56.072 57.345 -0.205 0.000 1.202 375 W CB 0.274 29.601 29.460 -0.221 0.000 1.251 375 W HN 0.481 nan 8.180 nan 0.000 0.511 376 F N 5.265 124.735 119.950 -0.801 0.000 2.744 376 F HA 0.409 4.936 4.527 0.000 0.000 0.311 376 F C -1.100 174.266 175.800 -0.723 0.000 1.144 376 F CA -1.365 56.174 58.000 -0.769 0.000 0.938 376 F CB 0.531 39.193 39.000 -0.562 0.000 1.292 376 F HN 0.466 nan 8.300 nan 0.000 0.444 377 N N 1.218 119.514 118.700 -0.674 0.000 2.477 377 N HA 0.551 5.291 4.740 0.000 0.000 0.284 377 N C -1.514 173.791 175.510 -0.342 0.000 1.182 377 N CA -0.436 52.024 53.050 -0.983 0.000 0.949 377 N CB 1.870 39.561 38.487 -1.326 0.000 1.204 377 N HN 1.083 nan 8.380 nan 0.000 0.526 378 c N 0.964 119.365 118.600 -0.331 0.000 3.384 378 c HA 0.590 5.160 4.570 0.000 0.000 0.294 378 c C 0.904 174.837 174.090 -0.260 0.000 1.062 378 c CA 0.702 56.956 56.329 -0.126 0.000 1.325 378 c CB -1.291 41.214 42.510 -0.010 0.000 1.793 378 c HN 1.186 nan 8.230 nan 0.000 0.563 379 G N 3.836 112.386 108.800 -0.417 0.000 2.779 379 G HA2 -0.066 3.894 3.960 0.000 0.000 0.284 379 G HA3 -0.066 3.894 3.960 0.000 0.000 0.284 379 G C 0.983 175.545 174.900 -0.563 0.000 1.326 379 G CA 0.388 44.980 45.100 -0.846 0.000 0.983 379 G HN 1.739 nan 8.290 nan 0.000 0.555 380 G N 0.683 109.238 108.800 -0.409 0.000 3.062 380 G HA2 0.515 4.475 3.960 0.000 0.000 0.228 380 G HA3 0.515 4.475 3.960 0.000 0.000 0.228 380 G C 0.407 175.441 174.900 0.223 0.000 1.094 380 G CA 0.979 46.009 45.100 -0.117 0.000 0.782 380 G HN 0.656 nan 8.290 nan 0.000 0.541 381 E N -0.172 120.032 120.200 0.008 0.000 2.242 381 E HA 0.538 4.888 4.350 0.000 0.000 0.275 381 E C -1.440 175.128 176.600 -0.053 0.000 1.002 381 E CA -0.664 55.792 56.400 0.093 0.000 0.841 381 E CB 1.720 31.414 29.700 -0.009 0.000 1.109 381 E HN 0.064 nan 8.360 nan 0.000 0.394 382 F N 1.544 121.487 119.950 -0.011 0.000 2.467 382 F HA 0.355 4.882 4.527 0.000 0.000 0.336 382 F C -0.460 175.235 175.800 -0.176 0.000 1.123 382 F CA -0.792 57.126 58.000 -0.138 0.000 0.964 382 F CB 0.731 39.731 39.000 -0.000 0.000 1.136 382 F HN 0.341 nan 8.300 nan 0.000 0.447 383 F N 2.975 122.572 119.950 -0.590 0.000 2.410 383 F HA 0.319 4.846 4.527 0.000 0.000 0.348 383 F C -0.495 175.140 175.800 -0.275 0.000 1.106 383 F CA -0.766 56.957 58.000 -0.462 0.000 1.163 383 F CB 0.391 38.832 39.000 -0.931 0.000 1.129 383 F HN 0.262 nan 8.300 nan 0.000 0.516 384 Y N 2.269 122.674 120.300 0.175 0.000 2.369 384 Y HA 0.423 4.973 4.550 0.000 0.000 0.337 384 Y C -0.206 175.833 175.900 0.231 0.000 0.961 384 Y CA -1.001 57.248 58.100 0.250 0.000 1.186 384 Y CB 1.042 39.615 38.460 0.188 0.000 1.139 384 Y HN 0.430 nan 8.280 nan 0.000 0.494 385 c N 3.556 122.395 118.600 0.398 0.000 2.322 385 c HA 0.273 4.843 4.570 0.000 0.000 0.324 385 c C 0.465 174.741 174.090 0.310 0.000 1.284 385 c CA -1.357 55.194 56.329 0.370 0.000 1.606 385 c CB 0.377 43.165 42.510 0.463 0.000 2.251 385 c HN 0.744 nan 8.230 nan 0.000 0.502 386 N N 1.841 120.680 118.700 0.231 0.000 2.429 386 N HA -0.041 4.699 4.740 0.000 0.000 0.271 386 N C 1.004 176.611 175.510 0.162 0.000 1.272 386 N CA 0.339 53.499 53.050 0.182 0.000 0.921 386 N CB 0.815 39.382 38.487 0.133 0.000 1.128 386 N HN 0.872 nan 8.380 nan 0.000 0.481 387 S N 0.788 116.606 115.700 0.196 0.000 2.557 387 S HA -0.035 4.435 4.470 0.000 0.000 0.223 387 S C 1.539 176.239 174.600 0.167 0.000 0.969 387 S CA 0.292 58.596 58.200 0.173 0.000 0.927 387 S CB -0.333 63.065 63.200 0.330 0.000 0.806 387 S HN 0.567 nan 8.310 nan 0.000 0.489 388 T N 0.390 115.039 114.554 0.160 0.000 2.881 388 T HA -0.140 4.210 4.350 0.000 0.000 0.270 388 T C 1.704 176.464 174.700 0.101 0.000 1.068 388 T CA 1.155 63.353 62.100 0.164 0.000 1.131 388 T CB -0.657 68.290 68.868 0.132 0.000 0.871 388 T HN 0.512 nan 8.240 nan 0.000 0.479 389 Q N 0.496 120.310 119.800 0.023 0.000 2.291 389 Q HA 0.133 4.473 4.340 0.000 0.000 0.205 389 Q C 2.241 178.179 176.000 -0.104 0.000 0.970 389 Q CA 0.917 56.704 55.803 -0.027 0.000 0.876 389 Q CB -0.354 28.350 28.738 -0.057 0.000 0.935 389 Q HN 0.557 nan 8.270 nan 0.000 0.455 390 L N -1.152 119.919 121.223 -0.253 0.000 2.249 390 L HA 0.048 4.389 4.340 0.000 0.000 0.207 390 L C 0.280 176.938 176.870 -0.354 0.000 1.090 390 L CA 0.393 54.901 54.840 -0.554 0.000 0.802 390 L CB 0.254 41.611 42.059 -1.170 0.000 0.947 390 L HN 0.093 nan 8.230 nan 0.000 0.453 391 F N 0.745 120.808 119.950 0.188 0.000 2.366 391 F HA 0.308 4.835 4.527 0.000 0.000 0.357 391 F C -0.006 175.947 175.800 0.257 0.000 1.107 391 F CA -0.704 57.447 58.000 0.251 0.000 1.208 391 F CB 0.468 39.615 39.000 0.246 0.000 1.464 391 F HN -0.042 nan 8.300 nan 0.000 0.501 392 N N 1.511 120.443 118.700 0.386 0.000 3.304 392 N HA 0.230 4.970 4.740 0.000 0.000 0.187 392 N C -1.611 174.040 175.510 0.235 0.000 1.482 392 N CA -0.080 53.137 53.050 0.279 0.000 0.785 392 N CB 0.468 39.066 38.487 0.186 0.000 1.619 392 N HN 0.319 nan 8.380 nan 0.000 0.624 393 S N -0.456 115.427 115.700 0.304 0.000 2.578 393 S HA 0.643 5.113 4.470 0.000 0.000 0.272 393 S C -1.268 173.427 174.600 0.158 0.000 1.145 393 S CA -0.731 57.571 58.200 0.170 0.000 0.835 393 S CB 1.670 64.979 63.200 0.181 0.000 1.104 393 S HN 0.099 nan 8.310 nan 0.000 0.458 394 T N 1.716 116.185 114.554 -0.141 0.000 2.841 394 T HA 0.673 5.023 4.350 0.000 0.000 0.283 394 T C -1.644 172.807 174.700 -0.415 0.000 1.000 394 T CA -0.233 61.794 62.100 -0.122 0.000 0.977 394 T CB 0.539 69.361 68.868 -0.077 0.000 0.979 394 T HN 0.583 nan 8.240 nan 0.000 0.446 395 W N 2.009 123.248 121.300 -0.102 0.000 2.819 395 W HA 0.604 5.264 4.660 0.000 0.000 0.337 395 W C -0.822 175.554 176.519 -0.237 0.000 1.077 395 W CA -1.112 56.025 57.345 -0.348 0.000 1.226 395 W CB 0.662 29.793 29.460 -0.548 0.000 1.419 395 W HN 0.658 nan 8.180 nan 0.000 0.502 396 F N 2.075 122.181 119.950 0.260 0.000 2.803 396 F HA -0.285 4.242 4.527 0.000 0.000 0.323 396 F C 0.143 175.996 175.800 0.088 0.000 1.033 396 F CA -0.036 58.058 58.000 0.157 0.000 1.066 396 F CB -1.528 37.564 39.000 0.154 0.000 1.283 396 F HN 0.446 nan 8.300 nan 0.000 0.816 397 N N 0.623 119.409 118.700 0.144 0.000 2.722 397 N HA 0.220 4.960 4.740 0.000 0.000 0.242 397 N C -0.467 175.070 175.510 0.045 0.000 1.398 397 N CA 0.311 53.410 53.050 0.083 0.000 0.755 397 N CB 1.298 39.809 38.487 0.039 0.000 1.268 397 N HN 0.294 nan 8.380 nan 0.000 0.522 411 S N -0.112 115.591 115.700 0.005 0.000 2.563 411 S HA 0.213 4.683 4.470 0.000 0.000 0.269 411 S C 1.333 175.939 174.600 0.010 0.000 1.364 411 S CA 1.033 59.236 58.200 0.005 0.000 1.010 411 S CB 0.676 63.877 63.200 0.002 0.000 0.877 411 S HN 0.757 nan 8.310 nan 0.000 0.549 412 D N 0.815 121.221 120.400 0.010 0.000 2.354 412 D HA 0.073 4.713 4.640 0.000 0.000 0.209 412 D C 0.105 176.413 176.300 0.013 0.000 1.015 412 D CA 0.333 54.341 54.000 0.014 0.000 0.867 412 D CB -0.126 40.681 40.800 0.013 0.000 0.933 412 D HN 0.328 nan 8.370 nan 0.000 0.520 413 T N 0.981 115.540 114.554 0.008 0.000 2.848 413 T HA 0.468 4.818 4.350 0.000 0.000 0.285 413 T C -0.078 174.617 174.700 -0.008 0.000 0.995 413 T CA -0.603 61.499 62.100 0.003 0.000 0.970 413 T CB 1.817 70.692 68.868 0.010 0.000 0.976 413 T HN -0.014 nan 8.240 nan 0.000 0.441 414 I N 3.191 123.743 120.570 -0.030 0.000 2.325 414 I HA 0.266 4.436 4.170 0.000 0.000 0.291 414 I C 0.354 176.448 176.117 -0.038 0.000 1.019 414 I CA -0.313 60.953 61.300 -0.056 0.000 1.302 414 I CB 1.078 38.999 38.000 -0.131 0.000 1.401 414 I HN 0.484 nan 8.210 nan 0.000 0.485 415 T N 7.701 122.251 114.554 -0.006 0.000 2.756 415 T HA 0.489 4.839 4.350 0.000 0.000 0.290 415 T C -0.086 174.641 174.700 0.046 0.000 0.985 415 T CA -0.491 61.638 62.100 0.047 0.000 0.955 415 T CB 0.671 69.570 68.868 0.051 0.000 0.930 415 T HN 0.282 nan 8.240 nan 0.000 0.451 416 L N 5.736 127.003 121.223 0.072 0.000 2.275 416 L HA 0.413 4.753 4.340 0.000 0.000 0.288 416 L C -2.316 174.652 176.870 0.163 0.000 1.046 416 L CA -2.447 52.446 54.840 0.088 0.000 0.805 416 L CB 1.041 43.142 42.059 0.069 0.000 1.193 416 L HN 0.284 nan 8.230 nan 0.000 0.426 417 P HA 0.166 nan 4.420 nan 0.000 0.276 417 P C -1.008 176.404 177.300 0.186 0.000 1.235 417 P CA -0.328 62.862 63.100 0.150 0.000 0.772 417 P CB 0.774 32.533 31.700 0.097 0.000 0.871 418 c N 4.476 123.196 118.600 0.199 0.000 2.482 418 c HA 0.499 5.069 4.570 0.000 0.000 0.317 418 c C -0.082 174.075 174.090 0.112 0.000 1.197 418 c CA -0.714 55.744 56.329 0.215 0.000 1.432 418 c CB 1.614 44.324 42.510 0.333 0.000 2.062 418 c HN 0.511 nan 8.230 nan 0.000 0.471 419 R N 2.333 122.898 120.500 0.109 0.000 2.486 419 R HA 0.719 5.059 4.340 0.000 0.000 0.286 419 R C -1.043 175.247 176.300 -0.017 0.000 0.999 419 R CA -0.422 55.691 56.100 0.023 0.000 0.993 419 R CB 0.992 31.287 30.300 -0.008 0.000 1.084 419 R HN 0.684 nan 8.270 nan 0.000 0.487 420 I N 2.604 123.096 120.570 -0.131 0.000 2.439 420 I HA 0.301 4.471 4.170 0.000 0.000 0.285 420 I C -0.217 175.862 176.117 -0.064 0.000 1.021 420 I CA -0.757 60.396 61.300 -0.244 0.000 1.091 420 I CB 1.560 39.227 38.000 -0.555 0.000 1.242 420 I HN 0.057 nan 8.210 nan 0.000 0.439 421 K N 5.426 125.886 120.400 0.101 0.000 2.259 421 K HA 0.480 4.800 4.320 0.000 0.000 0.249 421 K C -0.575 176.142 176.600 0.194 0.000 0.942 421 K CA -0.801 55.559 56.287 0.121 0.000 0.816 421 K CB 2.277 34.858 32.500 0.134 0.000 1.155 421 K HN 0.526 nan 8.250 nan 0.000 0.428 422 Q N 1.451 121.334 119.800 0.139 0.000 2.394 422 Q HA 0.338 4.678 4.340 0.000 0.000 0.248 422 Q C -0.282 175.820 176.000 0.171 0.000 0.992 422 Q CA 0.111 56.037 55.803 0.204 0.000 0.888 422 Q CB 0.729 29.550 28.738 0.139 0.000 1.257 422 Q HN 0.456 nan 8.270 nan 0.000 0.462 423 I N 3.515 124.225 120.570 0.232 0.000 2.719 423 I HA 0.054 4.224 4.170 0.000 0.000 0.275 423 I C 0.296 176.327 176.117 -0.144 0.000 1.228 423 I CA -0.214 61.099 61.300 0.022 0.000 1.035 423 I CB 0.830 38.758 38.000 -0.120 0.000 1.286 423 I HN 0.584 nan 8.210 nan 0.000 0.531 424 I N 3.234 123.495 120.570 -0.515 0.000 2.335 424 I HA -0.298 3.872 4.170 0.000 0.000 0.251 424 I C 2.222 177.991 176.117 -0.580 0.000 1.129 424 I CA 1.794 62.402 61.300 -1.154 0.000 1.402 424 I CB -0.436 36.980 38.000 -0.974 0.000 1.069 424 I HN 0.715 nan 8.210 nan 0.000 0.424 425 N N -0.338 118.207 118.700 -0.258 0.000 2.575 425 N HA -0.119 4.621 4.740 0.000 0.000 0.192 425 N C 1.214 176.743 175.510 0.031 0.000 1.200 425 N CA 0.794 53.787 53.050 -0.095 0.000 0.897 425 N CB -0.104 38.338 38.487 -0.075 0.000 0.990 425 N HN 0.220 nan 8.380 nan 0.000 0.449 426 M N -1.385 118.287 119.600 0.119 0.000 2.313 426 M HA 0.196 4.676 4.480 0.000 0.000 0.273 426 M C -0.608 175.992 176.300 0.500 0.000 1.049 426 M CA -0.191 55.289 55.300 0.299 0.000 1.004 426 M CB -0.192 32.608 32.600 0.333 0.000 1.461 426 M HN 0.153 nan 8.290 nan 0.000 0.514 427 W N 0.925 122.325 121.300 0.167 0.000 2.190 427 W HA 0.131 4.791 4.660 0.000 0.000 0.330 427 W C 0.615 177.235 176.519 0.169 0.000 1.299 427 W CA -1.262 56.182 57.345 0.165 0.000 1.215 427 W CB -0.122 29.400 29.460 0.102 0.000 1.147 427 W HN 0.060 nan 8.180 nan 0.000 0.563 428 c N 4.870 123.716 118.600 0.410 0.000 2.517 428 c HA 0.032 4.602 4.570 0.000 0.000 0.403 428 c C 0.539 174.796 174.090 0.279 0.000 1.467 428 c CA 0.166 56.682 56.329 0.312 0.000 1.542 428 c CB -1.469 41.233 42.510 0.320 0.000 2.482 428 c HN 0.466 nan 8.230 nan 0.000 0.610 429 K N 4.673 125.192 120.400 0.199 0.000 2.507 429 K HA 0.586 4.906 4.320 0.000 0.000 0.253 429 K C -1.247 175.419 176.600 0.109 0.000 0.969 429 K CA -0.308 56.072 56.287 0.156 0.000 0.908 429 K CB 1.094 33.672 32.500 0.129 0.000 1.127 429 K HN 0.457 nan 8.250 nan 0.000 0.437 430 V N 5.196 125.169 119.914 0.099 0.000 2.304 430 V HA 0.566 4.686 4.120 0.000 0.000 0.278 430 V C 0.932 177.058 176.094 0.054 0.000 1.018 430 V CA 0.284 62.623 62.300 0.064 0.000 0.814 430 V CB 0.303 32.156 31.823 0.049 0.000 1.021 430 V HN 1.035 nan 8.190 nan 0.000 0.440 431 G N 4.857 113.684 108.800 0.044 0.000 2.565 431 G HA2 -0.360 3.600 3.960 0.000 0.000 0.295 431 G HA3 -0.360 3.600 3.960 0.000 0.000 0.295 431 G C 1.102 176.029 174.900 0.044 0.000 1.165 431 G CA 0.922 46.045 45.100 0.037 0.000 0.977 431 G HN 0.664 nan 8.290 nan 0.000 0.546 432 K N -0.226 120.200 120.400 0.043 0.000 2.044 432 K HA 0.128 4.448 4.320 0.000 0.000 0.204 432 K C 1.322 177.960 176.600 0.063 0.000 1.049 432 K CA 0.882 57.197 56.287 0.046 0.000 0.945 432 K CB -0.196 32.327 32.500 0.039 0.000 0.724 432 K HN 0.429 nan 8.250 nan 0.000 0.440 433 M N 1.359 121.002 119.600 0.071 0.000 2.245 433 M HA 0.126 4.606 4.480 0.000 0.000 0.344 433 M C 0.014 176.393 176.300 0.132 0.000 1.170 433 M CA 0.559 55.917 55.300 0.096 0.000 1.135 433 M CB 0.668 33.324 32.600 0.094 0.000 1.574 433 M HN 0.162 nan 8.290 nan 0.000 0.452 434 M N 2.811 122.510 119.600 0.165 0.000 2.383 434 M HA 0.309 4.789 4.480 0.000 0.000 0.325 434 M C -1.716 174.756 176.300 0.286 0.000 1.092 434 M CA -0.702 54.737 55.300 0.231 0.000 0.961 434 M CB 1.828 34.569 32.600 0.234 0.000 1.672 434 M HN 0.580 nan 8.290 nan 0.000 0.438 435 Y N 4.001 124.399 120.300 0.164 0.000 2.434 435 Y HA 0.637 5.187 4.550 0.000 0.000 0.341 435 Y C -0.766 175.133 175.900 -0.001 0.000 0.965 435 Y CA -1.017 57.138 58.100 0.092 0.000 1.205 435 Y CB 0.634 39.144 38.460 0.082 0.000 1.121 435 Y HN 0.684 nan 8.280 nan 0.000 0.507 436 A N 9.013 131.576 122.820 -0.429 0.000 2.302 436 A HA 0.546 4.866 4.320 0.000 0.000 0.295 436 A C -2.433 174.441 177.584 -1.183 0.000 1.235 436 A CA -1.489 50.018 52.037 -0.883 0.000 0.876 436 A CB -0.413 18.352 19.000 -0.391 0.000 1.133 436 A HN 0.660 nan 8.150 nan 0.000 0.533 437 P HA 0.307 nan 4.420 nan 0.000 0.273 437 P C -2.499 174.250 177.300 -0.918 0.000 1.250 437 P CA -1.035 61.402 63.100 -1.106 0.000 0.793 437 P CB -0.397 30.666 31.700 -1.061 0.000 1.011 438 P HA 0.021 nan 4.420 nan 0.000 0.268 438 P C 0.170 177.064 177.300 -0.677 0.000 1.208 438 P CA 0.225 62.772 63.100 -0.923 0.000 0.777 438 P CB 0.126 31.050 31.700 -1.294 0.000 0.875 439 I N 0.503 120.779 120.570 -0.489 0.000 3.433 439 I HA -0.032 4.138 4.170 0.000 0.000 0.265 439 I C 2.102 178.067 176.117 -0.252 0.000 1.186 439 I CA 0.396 61.514 61.300 -0.303 0.000 1.008 439 I CB -0.765 37.117 38.000 -0.196 0.000 1.552 439 I HN 0.399 nan 8.210 nan 0.000 0.790 440 S N 1.768 117.377 115.700 -0.151 0.000 2.353 440 S HA -0.127 4.343 4.470 0.000 0.000 0.222 440 S C 1.684 176.237 174.600 -0.078 0.000 1.035 440 S CA 1.766 59.906 58.200 -0.100 0.000 1.025 440 S CB -0.639 62.529 63.200 -0.055 0.000 0.902 440 S HN 0.862 nan 8.310 nan 0.000 0.440 441 G N 0.141 108.903 108.800 -0.065 0.000 2.956 441 G HA2 0.033 3.993 3.960 0.000 0.000 0.207 441 G HA3 0.033 3.993 3.960 0.000 0.000 0.207 441 G C 1.274 176.158 174.900 -0.027 0.000 1.162 441 G CA -0.044 45.036 45.100 -0.032 0.000 0.796 441 G HN 0.471 nan 8.290 nan 0.000 0.527 442 Q N -0.404 119.348 119.800 -0.080 0.000 2.349 442 Q HA 0.252 4.592 4.340 0.000 0.000 0.209 442 Q C 0.724 176.729 176.000 0.008 0.000 0.920 442 Q CA 0.415 56.198 55.803 -0.035 0.000 0.901 442 Q CB 0.920 29.500 28.738 -0.264 0.000 1.021 442 Q HN 0.438 nan 8.270 nan 0.000 0.519 443 I N 2.600 123.103 120.570 -0.111 0.000 2.404 443 I HA 0.248 4.418 4.170 0.000 0.000 0.293 443 I C 0.171 176.268 176.117 -0.033 0.000 0.992 443 I CA -0.980 60.268 61.300 -0.087 0.000 1.149 443 I CB 1.596 39.420 38.000 -0.293 0.000 1.315 443 I HN -0.005 nan 8.210 nan 0.000 0.446 444 R N 4.668 125.176 120.500 0.013 0.000 2.438 444 R HA 0.242 4.582 4.340 0.000 0.000 0.287 444 R C -0.261 176.031 176.300 -0.014 0.000 1.077 444 R CA -0.368 55.735 56.100 0.004 0.000 1.034 444 R CB 0.783 31.090 30.300 0.011 0.000 0.993 444 R HN 0.680 nan 8.270 nan 0.000 0.459 445 c N 2.284 120.860 118.600 -0.040 0.000 2.791 445 c HA 0.200 4.770 4.570 0.000 0.000 0.270 445 c C 0.394 174.395 174.090 -0.150 0.000 1.257 445 c CA -0.155 56.112 56.329 -0.102 0.000 1.699 445 c CB -0.841 41.562 42.510 -0.177 0.000 1.904 445 c HN 0.870 nan 8.230 nan 0.000 0.603 446 S N 1.398 117.031 115.700 -0.110 0.000 2.614 446 S HA 0.581 5.051 4.470 0.000 0.000 0.265 446 S C 0.237 174.759 174.600 -0.130 0.000 1.303 446 S CA -0.015 58.108 58.200 -0.128 0.000 1.000 446 S CB 0.994 64.143 63.200 -0.086 0.000 0.935 446 S HN 0.759 nan 8.310 nan 0.000 0.551 447 S N 0.727 116.336 115.700 -0.152 0.000 2.683 447 S HA 0.424 4.894 4.470 0.000 0.000 0.269 447 S C -2.061 172.465 174.600 -0.124 0.000 1.165 447 S CA -1.117 56.999 58.200 -0.140 0.000 0.840 447 S CB 0.804 63.886 63.200 -0.196 0.000 1.169 447 S HN 0.553 nan 8.310 nan 0.000 0.490 448 N N 0.840 119.478 118.700 -0.104 0.000 2.446 448 N HA 0.441 5.181 4.740 0.000 0.000 0.265 448 N C -0.963 174.499 175.510 -0.080 0.000 0.975 448 N CA -0.355 52.648 53.050 -0.079 0.000 0.928 448 N CB 1.314 39.768 38.487 -0.055 0.000 1.160 448 N HN 0.598 nan 8.380 nan 0.000 0.495 449 I N 1.842 122.371 120.570 -0.067 0.000 2.505 449 I HA -0.028 4.142 4.170 0.000 0.000 0.287 449 I C 1.734 177.843 176.117 -0.012 0.000 1.104 449 I CA 0.294 61.572 61.300 -0.037 0.000 1.387 449 I CB 0.449 38.458 38.000 0.014 0.000 1.404 449 I HN 0.562 nan 8.210 nan 0.000 0.528 450 T N 1.103 115.647 114.554 -0.017 0.000 2.985 450 T HA 0.412 4.762 4.350 0.000 0.000 0.254 450 T C 0.549 175.244 174.700 -0.009 0.000 1.021 450 T CA 0.035 62.124 62.100 -0.018 0.000 0.957 450 T CB 0.591 69.445 68.868 -0.024 0.000 1.047 450 T HN 0.728 nan 8.240 nan 0.000 0.511 451 G N 0.538 109.345 108.800 0.012 0.000 2.559 451 G HA2 0.573 4.533 3.960 0.000 0.000 0.291 451 G HA3 0.573 4.533 3.960 0.000 0.000 0.291 451 G C -2.326 172.616 174.900 0.070 0.000 1.424 451 G CA -0.899 44.215 45.100 0.023 0.000 0.786 451 G HN 0.216 nan 8.290 nan 0.000 0.485 452 L N -0.799 120.473 121.223 0.082 0.000 2.301 452 L HA 0.733 5.073 4.340 0.000 0.000 0.264 452 L C -0.237 176.699 176.870 0.110 0.000 1.016 452 L CA -0.755 54.167 54.840 0.137 0.000 0.821 452 L CB 2.008 44.173 42.059 0.177 0.000 1.346 452 L HN 0.452 nan 8.230 nan 0.000 0.429 453 L N 2.462 123.756 121.223 0.117 0.000 2.333 453 L HA 0.665 5.006 4.340 0.000 0.000 0.280 453 L C -0.964 175.948 176.870 0.069 0.000 1.004 453 L CA -0.352 54.544 54.840 0.094 0.000 0.820 453 L CB 1.507 43.625 42.059 0.100 0.000 1.247 453 L HN 0.389 nan 8.230 nan 0.000 0.416 454 L N 1.900 123.173 121.223 0.084 0.000 2.303 454 L HA 0.771 5.111 4.340 0.000 0.000 0.256 454 L C -0.384 176.558 176.870 0.119 0.000 1.034 454 L CA -0.687 54.213 54.840 0.100 0.000 0.832 454 L CB 2.646 44.810 42.059 0.175 0.000 1.403 454 L HN 0.547 nan 8.230 nan 0.000 0.419 455 T N -1.758 112.873 114.554 0.129 0.000 2.916 455 T HA 0.522 4.872 4.350 0.000 0.000 0.298 455 T C -0.789 173.961 174.700 0.084 0.000 1.031 455 T CA -0.875 61.283 62.100 0.096 0.000 0.993 455 T CB 2.294 71.184 68.868 0.037 0.000 1.045 455 T HN 0.655 nan 8.240 nan 0.000 0.454 456 R N 1.599 122.105 120.500 0.010 0.000 2.474 456 R HA 0.464 4.804 4.340 0.000 0.000 0.295 456 R C -1.090 175.061 176.300 -0.249 0.000 0.980 456 R CA -0.479 55.443 56.100 -0.296 0.000 0.934 456 R CB 0.687 30.754 30.300 -0.388 0.000 1.101 456 R HN 0.629 nan 8.270 nan 0.000 0.469 457 D N 1.228 121.428 120.400 -0.333 0.000 2.377 457 D HA 0.305 4.945 4.640 0.000 0.000 0.245 457 D C 0.296 176.500 176.300 -0.160 0.000 1.196 457 D CA 0.212 54.093 54.000 -0.199 0.000 0.962 457 D CB 1.308 41.996 40.800 -0.187 0.000 1.127 457 D HN 0.696 nan 8.370 nan 0.000 0.471 458 G N -2.065 106.677 108.800 -0.097 0.000 2.971 458 G HA2 0.524 4.485 3.960 0.000 0.000 0.235 458 G HA3 0.524 4.485 3.960 0.000 0.000 0.235 458 G C 0.598 175.465 174.900 -0.055 0.000 1.351 458 G CA -0.165 44.897 45.100 -0.064 0.000 1.039 458 G HN 0.749 nan 8.290 nan 0.000 0.563 459 G N -0.720 108.060 108.800 -0.033 0.000 2.254 459 G HA2 -0.262 3.698 3.960 0.000 0.000 0.225 459 G HA3 -0.262 3.698 3.960 0.000 0.000 0.225 459 G C 0.768 175.656 174.900 -0.020 0.000 1.003 459 G CA 0.788 45.873 45.100 -0.026 0.000 0.622 459 G HN 1.551 nan 8.290 nan 0.000 0.507 460 N N -0.140 118.545 118.700 -0.024 0.000 2.714 460 N HA -0.166 4.574 4.740 0.000 0.000 0.250 460 N C 0.392 175.896 175.510 -0.011 0.000 1.117 460 N CA 1.270 54.314 53.050 -0.011 0.000 0.719 460 N CB -1.574 36.916 38.487 0.005 0.000 1.081 460 N HN 0.818 nan 8.380 nan 0.000 0.557 461 S N 0.791 116.478 115.700 -0.022 0.000 2.611 461 S HA 0.018 4.488 4.470 0.000 0.000 0.317 461 S C 0.984 175.577 174.600 -0.012 0.000 1.208 461 S CA -0.317 57.873 58.200 -0.017 0.000 1.217 461 S CB 0.041 63.227 63.200 -0.023 0.000 1.085 461 S HN 0.196 nan 8.310 nan 0.000 0.529 462 N N 3.400 122.100 118.700 -0.001 0.000 2.626 462 N HA 0.007 4.747 4.740 0.000 0.000 0.226 462 N C 0.651 176.166 175.510 0.007 0.000 1.376 462 N CA 0.048 53.102 53.050 0.007 0.000 0.894 462 N CB -0.573 37.921 38.487 0.012 0.000 1.218 462 N HN 0.553 nan 8.380 nan 0.000 0.492 463 N N 0.976 119.676 118.700 0.001 0.000 2.635 463 N HA -0.091 4.649 4.740 0.000 0.000 0.191 463 N C -0.502 175.017 175.510 0.015 0.000 1.155 463 N CA 0.233 53.286 53.050 0.005 0.000 0.927 463 N CB -0.019 38.466 38.487 -0.003 0.000 0.976 463 N HN 0.302 nan 8.380 nan 0.000 0.448 464 E N -0.239 119.972 120.200 0.019 0.000 2.252 464 E HA -0.197 4.153 4.350 0.000 0.000 0.218 464 E C -1.195 175.429 176.600 0.040 0.000 1.253 464 E CA 0.514 56.934 56.400 0.033 0.000 0.705 464 E CB -1.625 28.095 29.700 0.034 0.000 1.172 464 E HN 0.439 nan 8.360 nan 0.000 0.369 465 S N -0.254 115.458 115.700 0.021 0.000 2.605 465 S HA 0.356 4.826 4.470 0.000 0.000 0.279 465 S C -0.799 173.772 174.600 -0.048 0.000 1.166 465 S CA -1.194 57.017 58.200 0.018 0.000 0.975 465 S CB 1.761 64.974 63.200 0.022 0.000 1.111 465 S HN 0.102 nan 8.310 nan 0.000 0.465 466 E N 2.456 122.609 120.200 -0.078 0.000 2.214 466 E HA 0.522 4.872 4.350 0.000 0.000 0.274 466 E C -0.444 175.919 176.600 -0.396 0.000 0.977 466 E CA -0.636 55.583 56.400 -0.302 0.000 0.827 466 E CB 1.977 31.403 29.700 -0.456 0.000 1.130 466 E HN 0.699 nan 8.360 nan 0.000 0.394 467 I N 2.434 122.670 120.570 -0.556 0.000 2.412 467 I HA 0.335 4.505 4.170 0.000 0.000 0.296 467 I C -0.578 175.109 176.117 -0.717 0.000 0.987 467 I CA -0.559 60.487 61.300 -0.423 0.000 1.180 467 I CB 0.657 38.524 38.000 -0.221 0.000 1.340 467 I HN 0.282 nan 8.210 nan 0.000 0.455 468 F N 4.658 124.546 119.950 -0.105 0.000 2.551 468 F HA 0.635 5.162 4.527 0.000 0.000 0.316 468 F C 0.066 175.909 175.800 0.073 0.000 1.089 468 F CA -0.692 57.293 58.000 -0.025 0.000 0.915 468 F CB 1.782 40.778 39.000 -0.006 0.000 1.186 468 F HN 0.259 nan 8.300 nan 0.000 0.456 469 R N 1.384 121.993 120.500 0.181 0.000 2.837 469 R HA 0.497 4.837 4.340 0.000 0.000 0.271 469 R C -2.961 173.272 176.300 -0.112 0.000 0.993 469 R CA -2.304 53.818 56.100 0.036 0.000 0.931 469 R CB 1.826 32.139 30.300 0.021 0.000 1.206 469 R HN 0.212 nan 8.270 nan 0.000 0.474 470 P HA 0.041 nan 4.420 nan 0.000 0.266 470 P C -0.398 176.844 177.300 -0.096 0.000 1.215 470 P CA 0.210 63.067 63.100 -0.404 0.000 0.763 470 P CB 0.744 32.165 31.700 -0.465 0.000 0.806 471 G N 1.756 110.542 108.800 -0.023 0.000 2.795 471 G HA2 0.777 4.738 3.960 0.000 0.000 0.267 471 G HA3 0.777 4.738 3.960 0.000 0.000 0.267 471 G C -0.102 174.847 174.900 0.082 0.000 1.362 471 G CA -0.533 44.589 45.100 0.037 0.000 1.048 471 G HN 0.769 nan 8.290 nan 0.000 0.547 472 G N -3.294 105.560 108.800 0.090 0.000 2.316 472 G HA2 0.488 4.448 3.960 0.000 0.000 0.349 472 G HA3 0.488 4.448 3.960 0.000 0.000 0.349 472 G C 0.747 175.722 174.900 0.126 0.000 1.274 472 G CA 0.804 45.982 45.100 0.129 0.000 1.018 472 G HN 2.438 nan 8.290 nan 0.000 0.486 473 G N -0.842 108.064 108.800 0.177 0.000 2.317 473 G HA2 -0.151 3.809 3.960 0.000 0.000 0.227 473 G HA3 -0.151 3.809 3.960 0.000 0.000 0.227 473 G C 0.277 175.271 174.900 0.157 0.000 1.042 473 G CA 1.302 46.495 45.100 0.155 0.000 0.623 473 G HN 1.604 nan 8.290 nan 0.000 0.509 474 D N 1.400 121.874 120.400 0.124 0.000 2.456 474 D HA 0.502 5.142 4.640 0.000 0.000 0.219 474 D C 1.869 178.244 176.300 0.125 0.000 1.126 474 D CA -0.625 53.433 54.000 0.097 0.000 0.890 474 D CB 0.313 41.135 40.800 0.037 0.000 1.025 474 D HN 0.026 nan 8.370 nan 0.000 0.511 475 M N 2.551 122.275 119.600 0.207 0.000 2.435 475 M HA -0.105 4.375 4.480 0.000 0.000 0.262 475 M C 1.669 178.135 176.300 0.277 0.000 1.065 475 M CA 0.971 56.446 55.300 0.292 0.000 1.076 475 M CB -0.364 32.562 32.600 0.544 0.000 1.403 475 M HN 0.380 nan 8.290 nan 0.000 0.454 476 R N -0.092 120.435 120.500 0.044 0.000 2.096 476 R HA -0.148 4.192 4.340 0.000 0.000 0.235 476 R C 1.622 177.997 176.300 0.126 0.000 1.127 476 R CA 1.205 57.333 56.100 0.046 0.000 0.968 476 R CB -0.322 29.887 30.300 -0.152 0.000 0.861 476 R HN 0.356 nan 8.270 nan 0.000 0.440 477 D N 0.625 121.068 120.400 0.071 0.000 2.123 477 D HA -0.144 4.496 4.640 0.000 0.000 0.196 477 D C 1.463 177.837 176.300 0.123 0.000 0.992 477 D CA 1.295 55.338 54.000 0.072 0.000 0.833 477 D CB -0.374 40.459 40.800 0.054 0.000 0.954 477 D HN 0.179 nan 8.370 nan 0.000 0.455 478 N N -0.038 118.723 118.700 0.100 0.000 2.069 478 N HA -0.155 4.585 4.740 0.000 0.000 0.191 478 N C 1.689 177.202 175.510 0.005 0.000 1.031 478 N CA 0.940 53.996 53.050 0.009 0.000 0.852 478 N CB -0.649 37.776 38.487 -0.103 0.000 1.018 478 N HN 0.374 nan 8.380 nan 0.000 0.423 479 W N 1.351 122.728 121.300 0.128 0.000 2.363 479 W HA 0.011 4.671 4.660 0.000 0.000 0.296 479 W C 2.369 178.996 176.519 0.179 0.000 1.212 479 W CA 0.568 57.994 57.345 0.134 0.000 1.260 479 W CB -0.158 29.367 29.460 0.108 0.000 1.131 479 W HN 0.016 nan 8.180 nan 0.000 0.530 480 R N 0.365 121.102 120.500 0.396 0.000 2.159 480 R HA -0.157 4.183 4.340 0.000 0.000 0.237 480 R C 2.301 178.928 176.300 0.545 0.000 1.131 480 R CA 1.641 58.004 56.100 0.439 0.000 0.982 480 R CB -0.587 29.878 30.300 0.275 0.000 0.868 480 R HN 0.211 nan 8.270 nan 0.000 0.453 481 S N 0.009 115.939 115.700 0.383 0.000 2.481 481 S HA -0.029 4.441 4.470 0.000 0.000 0.231 481 S C 1.353 176.197 174.600 0.407 0.000 0.996 481 S CA 0.635 59.023 58.200 0.314 0.000 0.942 481 S CB 0.224 63.525 63.200 0.167 0.000 0.768 481 S HN 0.230 nan 8.310 nan 0.000 0.520 482 E N 0.677 121.129 120.200 0.419 0.000 2.372 482 E HA 0.301 4.652 4.350 0.000 0.000 0.201 482 E C 1.428 178.304 176.600 0.460 0.000 0.938 482 E CA 0.199 56.870 56.400 0.451 0.000 0.944 482 E CB 0.057 29.979 29.700 0.370 0.000 0.937 482 E HN 0.501 nan 8.360 nan 0.000 0.495 483 L N 1.434 122.932 121.223 0.457 0.000 2.667 483 L HA 0.085 4.425 4.340 0.000 0.000 0.232 483 L C 1.899 178.970 176.870 0.334 0.000 1.138 483 L CA -0.078 55.013 54.840 0.419 0.000 0.921 483 L CB -0.266 42.000 42.059 0.346 0.000 1.180 483 L HN 0.146 nan 8.230 nan 0.000 0.487 484 Y N 0.843 121.311 120.300 0.281 0.000 2.333 484 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 484 Y C 1.978 177.913 175.900 0.060 0.000 1.144 484 Y CA 0.849 59.081 58.100 0.219 0.000 1.228 484 Y CB -0.732 37.697 38.460 -0.052 0.000 0.985 484 Y HN 0.183 nan 8.280 nan 0.000 0.542 485 K N -0.868 119.059 120.400 -0.788 0.000 2.410 485 K HA 0.198 4.518 4.320 0.000 0.000 0.200 485 K C -1.228 174.931 176.600 -0.734 0.000 1.023 485 K CA -0.257 55.513 56.287 -0.861 0.000 1.149 485 K CB -0.325 31.513 32.500 -1.103 0.000 0.859 485 K HN 0.330 nan 8.250 nan 0.000 0.514 486 Y N 1.891 122.153 120.300 -0.063 0.000 2.485 486 Y HA 0.355 4.905 4.550 0.000 0.000 0.345 486 Y C -0.417 175.657 175.900 0.290 0.000 0.998 486 Y CA -1.098 57.071 58.100 0.114 0.000 1.059 486 Y CB 2.158 40.638 38.460 0.034 0.000 1.234 486 Y HN -0.007 nan 8.280 nan 0.000 0.461 487 K N -0.275 120.425 120.400 0.501 0.000 2.546 487 K HA 0.741 5.061 4.320 0.000 0.000 0.264 487 K C -2.201 174.525 176.600 0.210 0.000 0.937 487 K CA -0.927 55.542 56.287 0.303 0.000 0.833 487 K CB 1.758 34.410 32.500 0.254 0.000 1.378 487 K HN 0.379 nan 8.250 nan 0.000 0.432 488 V N 2.180 122.184 119.914 0.150 0.000 2.509 488 V HA 0.499 4.619 4.120 0.000 0.000 0.284 488 V C 0.038 176.244 176.094 0.187 0.000 1.047 488 V CA -0.512 61.893 62.300 0.174 0.000 0.952 488 V CB 0.915 32.825 31.823 0.145 0.000 0.988 488 V HN 0.660 nan 8.190 nan 0.000 0.469 489 V N 1.446 121.495 119.914 0.225 0.000 3.007 489 V HA 0.620 4.740 4.120 0.000 0.000 0.311 489 V C -0.472 175.723 176.094 0.169 0.000 1.120 489 V CA -1.335 61.072 62.300 0.178 0.000 0.980 489 V CB 1.856 33.715 31.823 0.061 0.000 1.033 489 V HN 0.725 nan 8.190 nan 0.000 0.429 490 K N 2.036 122.426 120.400 -0.017 0.000 2.355 490 K HA 0.504 4.824 4.320 0.000 0.000 0.270 490 K C -0.567 175.895 176.600 -0.231 0.000 1.003 490 K CA -0.205 55.842 56.287 -0.399 0.000 0.957 490 K CB 0.923 33.176 32.500 -0.411 0.000 0.939 490 K HN 0.628 nan 8.250 nan 0.000 0.482 491 I N 3.282 123.687 120.570 -0.275 0.000 2.396 491 I HA 0.092 4.263 4.170 0.000 0.000 0.292 491 I C 0.561 176.594 176.117 -0.141 0.000 0.999 491 I CA -0.208 61.004 61.300 -0.147 0.000 1.310 491 I CB 1.076 39.011 38.000 -0.107 0.000 1.404 491 I HN 0.531 nan 8.210 nan 0.000 0.496 492 E N 0.000 120.146 120.200 -0.090 0.000 2.725 492 E HA 0.000 4.350 4.350 0.000 0.000 0.291 492 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 492 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440