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 2rhq_1_A DATA FIRST_RESID 82 DATA SEQUENCE LMEKLNQQLA EETIDVTLPS RQISIGSKHP LTRTVEEIED LFLGLGYEIV DATA SEQUENCE DGYEVEQDYY NFEALNLPKS HPARDMQDSF YITDEILMRT HTSPVQARTM DATA SEQUENCE EKRNGQGPVK IICPGKVYRR DSDDATHSHQ FTQIEGLVVD KNIKMSDLKG DATA SEQUENCE TLELVAKKLF GADREIRLRP SYFPFTEPSV EVDVSCFKCK GKGCNVCKHT DATA SEQUENCE GWIEILGAGM VHPNVLEMAG FDSNEYSGFA FGMGPDRIAM LKYGIEDIRY DATA SEQUENCE FYTNDVRFLE QFKAVEDRGE 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 82 L HA 0.000 nan 4.340 nan 0.000 0.249 82 L C 0.000 176.870 176.870 -0.001 0.000 1.165 82 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 82 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 83 M N 0.663 120.263 119.600 -0.001 0.000 2.561 83 M HA 0.116 4.596 4.480 -0.000 0.000 0.238 83 M C 1.621 177.920 176.300 -0.001 0.000 1.131 83 M CA 0.909 56.209 55.300 -0.001 0.000 1.046 83 M CB -0.551 32.049 32.600 -0.001 0.000 1.532 83 M HN 0.224 nan 8.290 nan 0.000 0.497 84 E N -0.025 120.174 120.200 -0.001 0.000 2.057 84 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 84 E C 1.510 178.110 176.600 -0.001 0.000 0.969 84 E CA 0.838 57.238 56.400 -0.001 0.000 0.812 84 E CB 0.464 30.163 29.700 -0.001 0.000 0.777 84 E HN 0.352 nan 8.360 nan 0.000 0.455 85 K N 0.123 120.523 120.400 -0.001 0.000 2.099 85 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 85 K C 2.108 178.708 176.600 -0.001 0.000 1.047 85 K CA 0.445 56.731 56.287 -0.001 0.000 0.963 85 K CB 0.051 32.550 32.500 -0.001 0.000 0.759 85 K HN 0.034 nan 8.250 nan 0.000 0.451 86 L N 1.476 122.699 121.223 -0.001 0.000 2.191 86 L HA -0.156 4.183 4.340 -0.000 0.000 0.212 86 L C 1.613 178.482 176.870 -0.001 0.000 1.103 86 L CA 0.758 55.598 54.840 -0.001 0.000 0.769 86 L CB -0.366 41.692 42.059 -0.001 0.000 0.908 86 L HN 0.198 nan 8.230 nan 0.000 0.438 87 N N 0.043 118.743 118.700 -0.001 0.000 2.270 87 N HA -0.163 4.577 4.740 -0.000 0.000 0.181 87 N C 1.738 177.248 175.510 -0.001 0.000 1.016 87 N CA 1.071 54.120 53.050 -0.001 0.000 0.870 87 N CB -0.054 38.432 38.487 -0.001 0.000 0.979 87 N HN 0.580 nan 8.380 nan 0.000 0.431 88 Q N -0.180 119.620 119.800 -0.001 0.000 2.356 88 Q HA 0.094 4.434 4.340 -0.000 0.000 0.205 88 Q C 1.551 177.551 176.000 -0.001 0.000 0.901 88 Q CA 0.168 55.971 55.803 -0.001 0.000 0.938 88 Q CB 0.083 28.821 28.738 -0.001 0.000 1.081 88 Q HN 0.309 nan 8.270 nan 0.000 0.517 89 Q N 0.967 120.766 119.800 -0.001 0.000 2.079 89 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 89 Q C 1.888 177.887 176.000 -0.001 0.000 0.974 89 Q CA 0.890 56.692 55.803 -0.001 0.000 0.840 89 Q CB 0.052 28.789 28.738 -0.001 0.000 0.898 89 Q HN 0.423 nan 8.270 nan 0.000 0.430 90 L N 0.500 121.722 121.223 -0.001 0.000 2.129 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 90 L C 2.110 178.979 176.870 -0.001 0.000 1.087 90 L CA 2.160 56.999 54.840 -0.001 0.000 0.757 90 L CB -0.487 41.571 42.059 -0.001 0.000 0.896 90 L HN 0.289 nan 8.230 nan 0.000 0.434 91 A N -1.859 120.960 122.820 -0.001 0.000 2.014 91 A HA 0.011 4.331 4.320 -0.000 0.000 0.210 91 A C 1.940 179.524 177.584 -0.001 0.000 1.188 91 A CA 0.308 52.344 52.037 -0.001 0.000 0.731 91 A CB -0.270 18.729 19.000 -0.001 0.000 0.858 91 A HN 0.407 nan 8.150 nan 0.000 0.464 92 E N 0.318 120.517 120.200 -0.001 0.000 2.510 92 E HA -0.094 4.256 4.350 -0.000 0.000 0.202 92 E C 0.459 177.058 176.600 -0.001 0.000 1.072 92 E CA 0.635 57.035 56.400 -0.001 0.000 0.883 92 E CB -0.018 29.682 29.700 -0.001 0.000 0.818 92 E HN 0.669 nan 8.360 nan 0.000 0.548 93 E N -0.310 119.889 120.200 -0.001 0.000 2.758 93 E HA 0.082 4.432 4.350 -0.000 0.000 0.215 93 E C -0.524 176.075 176.600 -0.001 0.000 0.985 93 E CA -0.069 56.330 56.400 -0.001 0.000 1.102 93 E CB 1.075 30.774 29.700 -0.001 0.000 1.042 93 E HN -0.020 nan 8.360 nan 0.000 0.480 94 T N 2.024 116.577 114.554 -0.002 0.000 2.897 94 T HA 0.424 4.774 4.350 -0.000 0.000 0.294 94 T C 0.238 174.937 174.700 -0.002 0.000 1.004 94 T CA -0.123 61.976 62.100 -0.002 0.000 1.106 94 T CB 0.623 69.490 68.868 -0.002 0.000 0.949 94 T HN 0.189 nan 8.240 nan 0.000 0.520 95 I N -0.663 119.906 120.570 -0.002 0.000 2.865 95 I HA 0.591 4.761 4.170 -0.000 0.000 0.302 95 I C -0.995 175.120 176.117 -0.002 0.000 1.140 95 I CA -1.238 60.061 61.300 -0.002 0.000 1.021 95 I CB 2.257 40.255 38.000 -0.002 0.000 1.233 95 I HN 0.271 nan 8.210 nan 0.000 0.427 96 D N 4.150 124.549 120.400 -0.003 0.000 2.338 96 D HA 0.148 4.788 4.640 -0.000 0.000 0.255 96 D C 0.953 177.251 176.300 -0.003 0.000 1.237 96 D CA -0.173 53.826 54.000 -0.003 0.000 0.883 96 D CB 1.540 42.339 40.800 -0.003 0.000 1.087 96 D HN 0.540 nan 8.370 nan 0.000 0.485 97 V N 1.739 121.651 119.914 -0.003 0.000 3.620 97 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 97 V C 1.224 177.315 176.094 -0.004 0.000 1.288 97 V CA 0.323 62.621 62.300 -0.004 0.000 1.178 97 V CB 0.081 31.902 31.823 -0.003 0.000 0.986 97 V HN 0.440 nan 8.190 nan 0.000 0.431 98 T N 0.270 114.821 114.554 -0.004 0.000 2.959 98 T HA 0.426 4.776 4.350 -0.000 0.000 0.254 98 T C 0.711 175.408 174.700 -0.005 0.000 1.003 98 T CA -0.279 61.818 62.100 -0.005 0.000 0.950 98 T CB -0.119 68.746 68.868 -0.005 0.000 1.090 98 T HN 0.394 nan 8.240 nan 0.000 0.503 99 L N 2.668 123.888 121.223 -0.005 0.000 2.558 99 L HA 0.086 4.425 4.340 -0.000 0.000 0.301 99 L C -1.933 174.934 176.870 -0.005 0.000 1.267 99 L CA -1.144 53.693 54.840 -0.005 0.000 0.854 99 L CB -0.409 41.648 42.059 -0.004 0.000 1.103 99 L HN 0.053 nan 8.230 nan 0.000 0.522 100 P HA 0.007 nan 4.420 nan 0.000 0.262 100 P C -0.411 176.885 177.300 -0.006 0.000 1.199 100 P CA -0.155 62.941 63.100 -0.006 0.000 0.763 100 P CB 0.417 32.113 31.700 -0.006 0.000 0.790 101 S N 3.527 119.223 115.700 -0.006 0.000 2.569 101 S HA 0.024 4.494 4.470 -0.000 0.000 0.274 101 S C 0.512 175.108 174.600 -0.006 0.000 1.353 101 S CA -0.667 57.530 58.200 -0.006 0.000 1.023 101 S CB 0.487 63.683 63.200 -0.006 0.000 0.876 101 S HN 0.383 nan 8.310 nan 0.000 0.540 102 R N 2.053 122.550 120.500 -0.005 0.000 2.309 102 R HA 0.075 4.415 4.340 -0.000 0.000 0.331 102 R C 0.285 176.582 176.300 -0.005 0.000 1.116 102 R CA 0.086 56.184 56.100 -0.004 0.000 0.970 102 R CB -0.418 29.880 30.300 -0.003 0.000 1.024 102 R HN 0.910 nan 8.270 nan 0.000 0.472 103 Q N 4.075 123.872 119.800 -0.006 0.000 2.315 103 Q HA 0.001 4.341 4.340 -0.000 0.000 0.289 103 Q C -0.556 175.441 176.000 -0.005 0.000 1.044 103 Q CA 0.467 56.266 55.803 -0.006 0.000 0.920 103 Q CB 0.529 29.262 28.738 -0.008 0.000 1.214 103 Q HN 0.605 nan 8.270 nan 0.000 0.392 104 I N 4.140 124.707 120.570 -0.005 0.000 2.503 104 I HA 0.138 4.308 4.170 -0.000 0.000 0.277 104 I C 0.065 176.179 176.117 -0.004 0.000 1.078 104 I CA -0.582 60.716 61.300 -0.004 0.000 1.184 104 I CB 1.000 38.998 38.000 -0.003 0.000 1.353 104 I HN 0.583 nan 8.210 nan 0.000 0.490 105 S N 6.181 121.879 115.700 -0.004 0.000 2.573 105 S HA 0.474 4.944 4.470 -0.000 0.000 0.277 105 S C -0.273 174.326 174.600 -0.003 0.000 1.346 105 S CA -0.289 57.908 58.200 -0.005 0.000 1.034 105 S CB 1.019 64.217 63.200 -0.003 0.000 0.879 105 S HN 0.437 nan 8.310 nan 0.000 0.528 106 I N 2.006 122.574 120.570 -0.005 0.000 2.404 106 I HA 0.488 4.657 4.170 -0.000 0.000 0.293 106 I C 1.032 177.150 176.117 0.001 0.000 0.992 106 I CA -0.784 60.515 61.300 -0.002 0.000 1.149 106 I CB 1.774 39.771 38.000 -0.006 0.000 1.315 106 I HN 0.893 nan 8.210 nan 0.000 0.446 107 G N 3.149 111.954 108.800 0.008 0.000 2.562 107 G HA2 0.393 4.353 3.960 -0.000 0.000 0.275 107 G HA3 0.393 4.353 3.960 -0.000 0.000 0.275 107 G C -0.632 174.278 174.900 0.017 0.000 1.196 107 G CA -0.230 44.879 45.100 0.014 0.000 0.908 107 G HN 0.494 nan 8.290 nan 0.000 0.524 108 S N -1.164 114.552 115.700 0.027 0.000 2.608 108 S HA 0.444 4.914 4.470 -0.000 0.000 0.291 108 S C 0.009 174.634 174.600 0.043 0.000 1.146 108 S CA -0.690 57.530 58.200 0.034 0.000 1.043 108 S CB 1.120 64.344 63.200 0.039 0.000 1.037 108 S HN 0.521 nan 8.310 nan 0.000 0.520 109 K N 2.155 122.579 120.400 0.040 0.000 2.172 109 K HA 0.161 4.480 4.320 -0.000 0.000 0.276 109 K C -0.229 176.379 176.600 0.013 0.000 1.013 109 K CA -0.541 55.770 56.287 0.039 0.000 0.913 109 K CB 0.422 32.939 32.500 0.028 0.000 1.055 109 K HN 0.723 nan 8.250 nan 0.000 0.461 110 H N 5.043 124.088 119.070 -0.041 0.000 2.928 110 H HA 0.001 4.557 4.556 -0.000 0.000 0.338 110 H C -1.829 173.386 175.328 -0.189 0.000 1.047 110 H CA -1.037 54.960 56.048 -0.086 0.000 1.435 110 H CB 1.368 31.099 29.762 -0.052 0.000 1.428 110 H HN 0.510 nan 8.280 nan 0.000 0.590 111 P HA -0.149 nan 4.420 nan 0.000 0.218 111 P C 1.639 178.847 177.300 -0.154 0.000 1.146 111 P CA 1.079 63.882 63.100 -0.495 0.000 0.813 111 P CB 0.215 31.407 31.700 -0.848 0.000 0.778 112 L N -1.846 119.419 121.223 0.070 0.000 2.179 112 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 112 L C 2.229 179.070 176.870 -0.048 0.000 1.096 112 L CA 1.371 56.165 54.840 -0.076 0.000 0.779 112 L CB -1.272 40.675 42.059 -0.187 0.000 0.922 112 L HN -0.007 nan 8.230 nan 0.000 0.443 113 T N -0.753 113.807 114.554 0.010 0.000 2.857 113 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 113 T C 2.006 176.696 174.700 -0.018 0.000 1.048 113 T CA 0.800 62.893 62.100 -0.012 0.000 1.139 113 T CB -0.062 68.816 68.868 0.015 0.000 0.874 113 T HN 0.259 nan 8.240 nan 0.000 0.455 114 R N 0.890 121.379 120.500 -0.019 0.000 2.083 114 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 114 R C 2.701 178.983 176.300 -0.030 0.000 1.137 114 R CA 1.811 57.900 56.100 -0.018 0.000 0.951 114 R CB -0.957 29.337 30.300 -0.011 0.000 0.851 114 R HN 0.309 nan 8.270 nan 0.000 0.434 115 T N 0.892 115.419 114.554 -0.045 0.000 2.746 115 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 115 T C 2.073 176.743 174.700 -0.050 0.000 1.039 115 T CA 1.334 63.395 62.100 -0.065 0.000 1.142 115 T CB -0.203 68.619 68.868 -0.077 0.000 0.866 115 T HN -0.003 nan 8.240 nan 0.000 0.444 116 V N 1.593 121.482 119.914 -0.041 0.000 2.295 116 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 116 V C 2.508 178.593 176.094 -0.014 0.000 1.049 116 V CA 1.743 64.027 62.300 -0.027 0.000 1.024 116 V CB -0.588 31.212 31.823 -0.038 0.000 0.648 116 V HN 0.549 nan 8.190 nan 0.000 0.447 117 E N -0.325 119.864 120.200 -0.019 0.000 2.072 117 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 117 E C 2.271 178.860 176.600 -0.018 0.000 0.985 117 E CA 1.177 57.570 56.400 -0.013 0.000 0.801 117 E CB -0.163 29.529 29.700 -0.012 0.000 0.750 117 E HN 0.646 nan 8.360 nan 0.000 0.452 118 E N 0.392 120.573 120.200 -0.033 0.000 2.086 118 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 118 E C 2.039 178.608 176.600 -0.051 0.000 1.012 118 E CA 1.068 57.436 56.400 -0.053 0.000 0.812 118 E CB 0.027 29.679 29.700 -0.081 0.000 0.743 118 E HN 0.228 nan 8.360 nan 0.000 0.453 119 I N 0.813 121.372 120.570 -0.018 0.000 2.406 119 I HA -0.159 4.010 4.170 -0.000 0.000 0.249 119 I C 2.092 178.284 176.117 0.125 0.000 1.122 119 I CA 1.015 62.343 61.300 0.046 0.000 1.431 119 I CB -0.982 37.083 38.000 0.108 0.000 1.087 119 I HN 0.156 nan 8.210 nan 0.000 0.424 120 E N 1.209 121.457 120.200 0.081 0.000 2.068 120 E HA -0.288 4.062 4.350 -0.000 0.000 0.207 120 E C 1.719 178.351 176.600 0.053 0.000 1.032 120 E CA 2.025 58.469 56.400 0.074 0.000 0.839 120 E CB -0.110 29.608 29.700 0.031 0.000 0.758 120 E HN 0.451 nan 8.360 nan 0.000 0.457 121 D N 0.446 120.848 120.400 0.004 0.000 2.123 121 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 121 D C 1.993 178.250 176.300 -0.071 0.000 0.992 121 D CA 0.611 54.597 54.000 -0.024 0.000 0.833 121 D CB -0.402 40.377 40.800 -0.035 0.000 0.954 121 D HN 0.065 nan 8.370 nan 0.000 0.455 122 L N -0.354 120.783 121.223 -0.144 0.000 2.013 122 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 122 L C 1.889 178.524 176.870 -0.393 0.000 1.073 122 L CA 1.712 56.362 54.840 -0.317 0.000 0.753 122 L CB -0.512 41.249 42.059 -0.497 0.000 0.890 122 L HN -0.090 nan 8.230 nan 0.000 0.432 123 F N -1.389 118.467 119.950 -0.156 0.000 2.473 123 F HA 0.075 4.602 4.527 -0.000 0.000 0.294 123 F C 2.132 177.889 175.800 -0.072 0.000 1.103 123 F CA 0.490 58.326 58.000 -0.273 0.000 1.442 123 F CB -0.433 38.272 39.000 -0.492 0.000 1.097 123 F HN -0.044 nan 8.300 nan 0.000 0.547 124 L N -0.351 120.954 121.223 0.135 0.000 2.013 124 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 124 L C 2.566 179.497 176.870 0.102 0.000 1.073 124 L CA 1.637 56.549 54.840 0.120 0.000 0.753 124 L CB -1.391 40.709 42.059 0.068 0.000 0.890 124 L HN 0.259 nan 8.230 nan 0.000 0.432 125 G N -0.692 108.134 108.800 0.044 0.000 2.653 125 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 125 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 125 G C 1.293 176.228 174.900 0.060 0.000 1.138 125 G CA 0.252 45.369 45.100 0.028 0.000 0.782 125 G HN 0.326 nan 8.290 nan 0.000 0.535 126 L N -0.859 120.446 121.223 0.137 0.000 2.906 126 L HA 0.364 4.704 4.340 -0.000 0.000 0.255 126 L C 1.591 178.677 176.870 0.359 0.000 1.166 126 L CA 0.383 55.367 54.840 0.240 0.000 0.977 126 L CB 0.723 42.973 42.059 0.318 0.000 1.313 126 L HN 0.237 nan 8.230 nan 0.000 0.549 127 G N -1.105 107.873 108.800 0.296 0.000 2.138 127 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.193 127 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.193 127 G C -0.263 174.765 174.900 0.213 0.000 0.998 127 G CA -0.554 44.666 45.100 0.200 0.000 0.668 127 G HN 0.109 nan 8.290 nan 0.000 0.516 128 Y N 1.455 121.807 120.300 0.087 0.000 2.432 128 Y HA 0.576 5.126 4.550 -0.000 0.000 0.322 128 Y C 0.994 176.909 175.900 0.024 0.000 1.246 128 Y CA -0.854 57.279 58.100 0.055 0.000 1.268 128 Y CB 0.794 39.311 38.460 0.095 0.000 1.276 128 Y HN 0.395 nan 8.280 nan 0.000 0.499 129 E N 1.510 121.792 120.200 0.135 0.000 2.227 129 E HA 0.514 4.864 4.350 -0.000 0.000 0.268 129 E C -1.308 175.317 176.600 0.043 0.000 0.990 129 E CA -0.826 55.613 56.400 0.064 0.000 0.856 129 E CB 1.815 31.515 29.700 0.001 0.000 1.159 129 E HN 0.218 nan 8.360 nan 0.000 0.401 130 I N 1.701 122.277 120.570 0.010 0.000 2.354 130 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 130 I C -0.237 175.845 176.117 -0.059 0.000 0.989 130 I CA -1.149 60.137 61.300 -0.024 0.000 1.188 130 I CB 1.101 39.092 38.000 -0.015 0.000 1.342 130 I HN 0.362 nan 8.210 nan 0.000 0.457 131 V N 5.198 125.056 119.914 -0.093 0.000 2.680 131 V HA 0.524 4.644 4.120 -0.000 0.000 0.309 131 V C -0.422 175.589 176.094 -0.137 0.000 1.052 131 V CA -0.782 61.446 62.300 -0.121 0.000 0.908 131 V CB 2.585 34.319 31.823 -0.148 0.000 1.001 131 V HN 0.607 nan 8.190 nan 0.000 0.431 132 D N 1.777 122.091 120.400 -0.142 0.000 2.269 132 D HA 0.774 5.413 4.640 -0.000 0.000 0.244 132 D C 0.144 176.312 176.300 -0.220 0.000 0.992 132 D CA 0.037 53.946 54.000 -0.153 0.000 0.894 132 D CB 2.705 43.439 40.800 -0.111 0.000 1.248 132 D HN 0.805 nan 8.370 nan 0.000 0.468 133 G N -0.432 108.224 108.800 -0.241 0.000 3.021 133 G HA2 0.452 4.412 3.960 -0.000 0.000 0.290 133 G HA3 0.452 4.412 3.960 -0.000 0.000 0.290 133 G C -1.363 173.371 174.900 -0.276 0.000 1.291 133 G CA -0.692 44.169 45.100 -0.399 0.000 0.834 133 G HN 0.387 nan 8.290 nan 0.000 0.564 134 Y N 0.460 120.700 120.300 -0.100 0.000 2.359 134 Y HA 0.261 4.811 4.550 -0.000 0.000 0.330 134 Y C 1.636 177.498 175.900 -0.063 0.000 1.143 134 Y CA -0.180 57.874 58.100 -0.075 0.000 1.318 134 Y CB 1.683 40.100 38.460 -0.072 0.000 1.234 134 Y HN 0.608 nan 8.280 nan 0.000 0.522 135 E N 1.249 121.528 120.200 0.133 0.000 2.158 135 E HA -0.028 4.321 4.350 -0.000 0.000 0.191 135 E C -0.365 176.246 176.600 0.018 0.000 0.982 135 E CA 0.478 56.932 56.400 0.089 0.000 0.823 135 E CB 0.313 30.075 29.700 0.104 0.000 0.766 135 E HN 0.285 nan 8.360 nan 0.000 0.468 136 V N 1.679 121.590 119.914 -0.006 0.000 2.370 136 V HA 0.286 4.405 4.120 -0.000 0.000 0.279 136 V C -0.286 175.802 176.094 -0.010 0.000 1.029 136 V CA -0.461 61.805 62.300 -0.056 0.000 0.870 136 V CB 1.395 33.157 31.823 -0.102 0.000 0.984 136 V HN 0.049 nan 8.190 nan 0.000 0.451 137 E N 3.216 123.415 120.200 -0.002 0.000 2.392 137 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 137 E C -0.950 175.686 176.600 0.061 0.000 0.924 137 E CA -0.652 55.784 56.400 0.061 0.000 0.784 137 E CB 1.952 31.681 29.700 0.048 0.000 1.292 137 E HN 0.658 nan 8.360 nan 0.000 0.447 138 Q N 1.206 121.099 119.800 0.155 0.000 2.259 138 Q HA 0.181 4.521 4.340 -0.000 0.000 0.246 138 Q C 0.311 176.399 176.000 0.146 0.000 0.920 138 Q CA 0.068 55.975 55.803 0.173 0.000 0.895 138 Q CB 1.063 29.956 28.738 0.258 0.000 1.220 138 Q HN 0.701 nan 8.270 nan 0.000 0.439 139 D N 1.395 121.897 120.400 0.170 0.000 2.277 139 D HA -0.212 4.428 4.640 -0.000 0.000 0.208 139 D C 1.358 177.793 176.300 0.226 0.000 0.962 139 D CA 0.866 55.007 54.000 0.235 0.000 0.865 139 D CB -0.074 40.971 40.800 0.409 0.000 0.939 139 D HN 0.710 nan 8.370 nan 0.000 0.510 140 Y N 0.811 121.134 120.300 0.039 0.000 2.165 140 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 140 Y C 1.633 177.437 175.900 -0.159 0.000 1.155 140 Y CA 1.725 59.765 58.100 -0.101 0.000 1.164 140 Y CB -0.487 37.803 38.460 -0.284 0.000 0.978 140 Y HN -0.085 nan 8.280 nan 0.000 0.513 141 Y N -0.995 119.276 120.300 -0.049 0.000 2.301 141 Y HA -0.077 4.472 4.550 -0.000 0.000 0.295 141 Y C 2.494 178.259 175.900 -0.226 0.000 1.119 141 Y CA 0.989 58.983 58.100 -0.176 0.000 1.162 141 Y CB -0.504 37.943 38.460 -0.021 0.000 1.046 141 Y HN 0.133 nan 8.280 nan 0.000 0.538 142 N N -0.442 118.204 118.700 -0.090 0.000 2.069 142 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 142 N C 0.938 176.260 175.510 -0.312 0.000 1.031 142 N CA 2.050 54.910 53.050 -0.315 0.000 0.852 142 N CB -0.155 37.927 38.487 -0.675 0.000 1.018 142 N HN 0.120 nan 8.380 nan 0.000 0.423 143 F N -0.609 119.349 119.950 0.014 0.000 2.495 143 F HA 0.358 4.885 4.527 -0.000 0.000 0.271 143 F C 2.259 178.006 175.800 -0.089 0.000 0.889 143 F CA -0.134 57.865 58.000 -0.001 0.000 1.129 143 F CB -0.976 38.043 39.000 0.032 0.000 1.169 143 F HN -0.094 nan 8.300 nan 0.000 0.781 144 E N 0.628 120.863 120.200 0.059 0.000 2.086 144 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 144 E C 2.078 178.531 176.600 -0.244 0.000 1.012 144 E CA 1.667 58.019 56.400 -0.080 0.000 0.812 144 E CB -0.187 29.476 29.700 -0.063 0.000 0.743 144 E HN 0.311 nan 8.360 nan 0.000 0.453 145 A N -0.048 122.443 122.820 -0.548 0.000 2.119 145 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 145 A C 1.594 179.087 177.584 -0.152 0.000 1.152 145 A CA 0.424 52.195 52.037 -0.443 0.000 0.708 145 A CB -0.039 18.611 19.000 -0.584 0.000 0.805 145 A HN 0.242 nan 8.150 nan 0.000 0.460 146 L N -0.594 120.580 121.223 -0.081 0.000 2.783 146 L HA 0.185 4.525 4.340 -0.000 0.000 0.236 146 L C 0.457 177.436 176.870 0.182 0.000 1.225 146 L CA -0.200 54.664 54.840 0.039 0.000 1.026 146 L CB -0.530 41.514 42.059 -0.025 0.000 1.314 146 L HN 0.405 nan 8.230 nan 0.000 0.489 147 N N 1.093 119.838 118.700 0.075 0.000 2.780 147 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 147 N C -0.817 174.701 175.510 0.013 0.000 1.102 147 N CA 0.660 53.733 53.050 0.037 0.000 0.697 147 N CB -1.225 37.249 38.487 -0.021 0.000 1.028 147 N HN 0.320 nan 8.380 nan 0.000 0.554 148 L N 0.339 121.583 121.223 0.034 0.000 2.408 148 L HA 0.498 4.838 4.340 -0.000 0.000 0.257 148 L C -1.999 174.901 176.870 0.051 0.000 1.053 148 L CA -1.611 53.202 54.840 -0.044 0.000 0.922 148 L CB 1.384 43.410 42.059 -0.054 0.000 1.261 148 L HN -0.073 nan 8.230 nan 0.000 0.458 149 P HA 0.016 nan 4.420 nan 0.000 0.271 149 P C 0.374 177.723 177.300 0.082 0.000 1.244 149 P CA -0.357 62.798 63.100 0.091 0.000 0.793 149 P CB 1.276 33.032 31.700 0.092 0.000 0.984 150 K N 0.814 121.253 120.400 0.065 0.000 2.209 150 K HA -0.105 4.214 4.320 -0.000 0.000 0.204 150 K C 1.907 178.517 176.600 0.016 0.000 1.048 150 K CA 1.585 57.896 56.287 0.041 0.000 0.940 150 K CB -0.666 31.862 32.500 0.046 0.000 0.729 150 K HN 0.356 nan 8.250 nan 0.000 0.451 151 S N -0.015 115.703 115.700 0.030 0.000 2.374 151 S HA -0.203 4.266 4.470 -0.000 0.000 0.227 151 S C 1.017 175.622 174.600 0.008 0.000 1.037 151 S CA 0.903 59.109 58.200 0.011 0.000 1.024 151 S CB -0.749 62.459 63.200 0.013 0.000 0.861 151 S HN 0.442 nan 8.310 nan 0.000 0.456 152 H N 3.593 122.624 119.070 -0.064 0.000 2.815 152 H HA 0.114 4.669 4.556 -0.000 0.000 0.350 152 H C -1.956 173.322 175.328 -0.083 0.000 1.080 152 H CA -1.510 54.505 56.048 -0.054 0.000 1.433 152 H CB 0.916 30.657 29.762 -0.034 0.000 1.432 152 H HN -0.056 nan 8.280 nan 0.000 0.592 153 P HA -0.133 nan 4.420 nan 0.000 0.216 153 P C 1.286 178.646 177.300 0.100 0.000 1.150 153 P CA 2.013 65.100 63.100 -0.022 0.000 0.837 153 P CB -0.143 31.499 31.700 -0.097 0.000 0.786 154 A N 0.516 123.534 122.820 0.331 0.000 1.985 154 A HA -0.284 4.036 4.320 -0.000 0.000 0.223 154 A C 2.060 179.608 177.584 -0.060 0.000 1.189 154 A CA 1.919 54.059 52.037 0.170 0.000 0.658 154 A CB -1.213 17.864 19.000 0.129 0.000 0.820 154 A HN 0.239 nan 8.150 nan 0.000 0.464 155 R N -0.219 120.121 120.500 -0.266 0.000 2.310 155 R HA 0.074 4.414 4.340 -0.000 0.000 0.202 155 R C -0.633 175.624 176.300 -0.071 0.000 0.933 155 R CA -0.050 55.746 56.100 -0.506 0.000 1.054 155 R CB -0.191 29.711 30.300 -0.664 0.000 0.985 155 R HN 0.347 nan 8.270 nan 0.000 0.489 156 D N 1.455 121.844 120.400 -0.019 0.000 2.752 156 D HA -0.148 4.492 4.640 -0.000 0.000 0.225 156 D C 0.888 177.240 176.300 0.086 0.000 1.104 156 D CA 0.622 54.626 54.000 0.006 0.000 0.832 156 D CB 0.563 41.373 40.800 0.016 0.000 1.161 156 D HN 0.011 nan 8.370 nan 0.000 0.505 157 M N 2.071 121.640 119.600 -0.052 0.000 2.539 157 M HA -0.175 4.304 4.480 -0.000 0.000 0.261 157 M C 1.591 177.937 176.300 0.076 0.000 1.069 157 M CA 1.121 56.389 55.300 -0.054 0.000 1.081 157 M CB 0.236 32.696 32.600 -0.233 0.000 1.412 157 M HN 0.301 nan 8.290 nan 0.000 0.482 158 Q N -0.360 119.462 119.800 0.037 0.000 2.269 158 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 158 Q C 0.762 176.759 176.000 -0.005 0.000 0.946 158 Q CA 1.063 56.874 55.803 0.013 0.000 0.877 158 Q CB 0.217 28.956 28.738 0.000 0.000 0.963 158 Q HN 0.534 nan 8.270 nan 0.000 0.472 159 D N -0.671 119.746 120.400 0.029 0.000 2.407 159 D HA 0.128 4.768 4.640 -0.000 0.000 0.208 159 D C -0.094 176.195 176.300 -0.019 0.000 1.083 159 D CA 0.184 54.186 54.000 0.004 0.000 0.844 159 D CB 0.897 41.729 40.800 0.053 0.000 0.967 159 D HN -0.107 nan 8.370 nan 0.000 0.506 160 S N -0.064 115.661 115.700 0.041 0.000 2.568 160 S HA 0.437 4.907 4.470 -0.000 0.000 0.293 160 S C -0.551 174.039 174.600 -0.016 0.000 1.089 160 S CA -0.634 57.570 58.200 0.007 0.000 0.945 160 S CB 1.485 64.752 63.200 0.111 0.000 1.077 160 S HN -0.088 nan 8.310 nan 0.000 0.485 161 F N 2.509 122.526 119.950 0.112 0.000 2.566 161 F HA 0.309 4.836 4.527 -0.000 0.000 0.349 161 F C 0.045 175.869 175.800 0.040 0.000 1.245 161 F CA -0.622 57.434 58.000 0.094 0.000 1.169 161 F CB -0.703 38.331 39.000 0.056 0.000 1.470 161 F HN 0.484 nan 8.300 nan 0.000 0.634 162 Y N 2.060 122.487 120.300 0.212 0.000 2.336 162 Y HA 0.202 4.752 4.550 -0.000 0.000 0.331 162 Y C 1.256 177.224 175.900 0.114 0.000 1.211 162 Y CA 0.096 58.285 58.100 0.149 0.000 1.346 162 Y CB 0.894 39.426 38.460 0.121 0.000 1.271 162 Y HN 0.408 nan 8.280 nan 0.000 0.538 163 I N -0.077 120.630 120.570 0.229 0.000 3.718 163 I HA 0.015 4.185 4.170 -0.000 0.000 0.297 163 I C 0.713 176.904 176.117 0.125 0.000 1.220 163 I CA 0.446 61.824 61.300 0.130 0.000 1.381 163 I CB 0.497 38.529 38.000 0.053 0.000 1.238 163 I HN 0.695 nan 8.210 nan 0.000 0.448 164 T N -3.099 111.550 114.554 0.159 0.000 2.724 164 T HA 0.159 4.509 4.350 -0.000 0.000 0.274 164 T C 0.742 175.571 174.700 0.215 0.000 0.984 164 T CA -0.262 61.922 62.100 0.141 0.000 1.024 164 T CB 0.913 69.838 68.868 0.095 0.000 1.320 164 T HN 0.179 nan 8.240 nan 0.000 0.555 165 D N 0.178 120.656 120.400 0.130 0.000 2.172 165 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 165 D C 1.210 177.660 176.300 0.250 0.000 0.999 165 D CA 1.578 55.642 54.000 0.107 0.000 0.856 165 D CB -0.034 40.795 40.800 0.048 0.000 0.934 165 D HN 0.792 nan 8.370 nan 0.000 0.453 166 E N -0.643 119.696 120.200 0.232 0.000 2.465 166 E HA 0.295 4.645 4.350 -0.000 0.000 0.209 166 E C 0.398 177.125 176.600 0.211 0.000 0.951 166 E CA -0.185 56.353 56.400 0.229 0.000 0.997 166 E CB 1.287 31.073 29.700 0.143 0.000 1.025 166 E HN 0.250 nan 8.360 nan 0.000 0.500 167 I N 2.266 122.946 120.570 0.184 0.000 2.474 167 I HA 0.391 4.561 4.170 -0.000 0.000 0.294 167 I C -0.697 175.460 176.117 0.067 0.000 1.005 167 I CA -0.939 60.419 61.300 0.098 0.000 1.113 167 I CB 1.550 39.586 38.000 0.060 0.000 1.289 167 I HN -0.051 nan 8.210 nan 0.000 0.436 168 L N 2.970 124.165 121.223 -0.046 0.000 2.622 168 L HA 0.592 4.932 4.340 -0.000 0.000 0.258 168 L C -0.987 175.818 176.870 -0.108 0.000 0.996 168 L CA -1.216 53.549 54.840 -0.126 0.000 0.858 168 L CB 1.599 43.382 42.059 -0.460 0.000 1.449 168 L HN 0.275 nan 8.230 nan 0.000 0.411 169 M N 2.358 121.904 119.600 -0.090 0.000 2.336 169 M HA 0.102 4.582 4.480 -0.000 0.000 0.371 169 M C 0.459 176.748 176.300 -0.018 0.000 1.542 169 M CA 0.613 55.841 55.300 -0.120 0.000 0.959 169 M CB -0.657 31.827 32.600 -0.194 0.000 2.033 169 M HN 0.802 nan 8.290 nan 0.000 0.472 170 R N 1.949 122.456 120.500 0.010 0.000 2.698 170 R HA 0.121 4.461 4.340 -0.000 0.000 0.266 170 R C 0.695 177.035 176.300 0.066 0.000 1.026 170 R CA 0.705 56.810 56.100 0.009 0.000 1.102 170 R CB -0.298 30.012 30.300 0.017 0.000 0.978 170 R HN 0.784 nan 8.270 nan 0.000 0.436 171 T N -1.667 112.872 114.554 -0.026 0.000 3.022 171 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 171 T C 0.239 174.917 174.700 -0.038 0.000 1.060 171 T CA 0.322 62.391 62.100 -0.052 0.000 1.013 171 T CB -0.622 68.149 68.868 -0.160 0.000 0.982 171 T HN 0.935 nan 8.240 nan 0.000 0.508 172 H N -1.898 117.073 119.070 -0.165 0.000 2.932 172 H HA 0.488 5.044 4.556 -0.000 0.000 0.307 172 H C 0.219 175.414 175.328 -0.221 0.000 1.391 172 H CA -0.554 55.376 56.048 -0.197 0.000 1.130 172 H CB 0.830 30.477 29.762 -0.193 0.000 1.836 172 H HN -0.005 nan 8.280 nan 0.000 0.522 173 T N -2.346 112.073 114.554 -0.225 0.000 3.069 173 T HA 0.086 4.436 4.350 -0.000 0.000 0.252 173 T C 1.297 175.749 174.700 -0.415 0.000 1.053 173 T CA 0.482 62.412 62.100 -0.283 0.000 0.964 173 T CB -0.189 68.538 68.868 -0.236 0.000 1.005 173 T HN 0.417 nan 8.240 nan 0.000 0.532 174 S N 3.169 118.479 115.700 -0.651 0.000 2.387 174 S HA -0.038 4.432 4.470 -0.000 0.000 0.230 174 S C -0.519 173.754 174.600 -0.544 0.000 1.035 174 S CA 1.444 59.215 58.200 -0.715 0.000 1.014 174 S CB -1.171 61.396 63.200 -1.055 0.000 0.836 174 S HN 0.538 nan 8.310 nan 0.000 0.466 175 P HA -0.096 nan 4.420 nan 0.000 0.216 175 P C 1.597 178.724 177.300 -0.287 0.000 1.157 175 P CA 1.032 63.974 63.100 -0.263 0.000 0.880 175 P CB -0.358 31.242 31.700 -0.165 0.000 0.791 176 V N 0.520 120.249 119.914 -0.309 0.000 2.332 176 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 176 V C 2.603 178.517 176.094 -0.301 0.000 1.055 176 V CA 1.959 64.066 62.300 -0.320 0.000 1.038 176 V CB -1.588 30.060 31.823 -0.291 0.000 0.651 176 V HN 0.212 nan 8.190 nan 0.000 0.450 177 Q N -0.332 119.284 119.800 -0.306 0.000 2.297 177 Q HA 0.017 4.356 4.340 -0.000 0.000 0.204 177 Q C 2.317 178.172 176.000 -0.243 0.000 0.962 177 Q CA 1.308 56.939 55.803 -0.286 0.000 0.879 177 Q CB -0.213 28.328 28.738 -0.328 0.000 0.947 177 Q HN 0.701 nan 8.270 nan 0.000 0.462 178 A N 1.290 123.980 122.820 -0.216 0.000 1.903 178 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 178 A C 2.008 179.553 177.584 -0.064 0.000 1.185 178 A CA 0.472 52.445 52.037 -0.107 0.000 0.628 178 A CB -0.167 18.814 19.000 -0.032 0.000 0.830 178 A HN 0.128 nan 8.150 nan 0.000 0.446 179 R N -0.641 119.722 120.500 -0.228 0.000 2.105 179 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 179 R C 2.174 178.361 176.300 -0.187 0.000 1.135 179 R CA 1.868 57.758 56.100 -0.351 0.000 0.967 179 R CB -0.648 29.308 30.300 -0.573 0.000 0.861 179 R HN 0.498 nan 8.270 nan 0.000 0.442 180 T N 0.916 115.359 114.554 -0.186 0.000 2.737 180 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 180 T C 1.803 176.461 174.700 -0.070 0.000 1.038 180 T CA 1.093 63.108 62.100 -0.142 0.000 1.144 180 T CB -0.077 68.688 68.868 -0.172 0.000 0.866 180 T HN 0.171 nan 8.240 nan 0.000 0.434 181 M N 0.981 120.538 119.600 -0.072 0.000 2.082 181 M HA -0.161 4.319 4.480 -0.000 0.000 0.258 181 M C 2.533 178.958 176.300 0.209 0.000 1.069 181 M CA 1.737 57.052 55.300 0.024 0.000 1.102 181 M CB -0.243 32.280 32.600 -0.128 0.000 1.336 181 M HN 0.351 nan 8.290 nan 0.000 0.404 182 E N 0.626 120.899 120.200 0.123 0.000 2.028 182 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 182 E C 1.643 178.286 176.600 0.072 0.000 0.988 182 E CA 1.402 57.886 56.400 0.140 0.000 0.799 182 E CB -0.317 29.491 29.700 0.180 0.000 0.755 182 E HN 0.471 nan 8.360 nan 0.000 0.447 183 K N -0.107 120.312 120.400 0.033 0.000 2.242 183 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 183 K C 1.911 178.503 176.600 -0.013 0.000 1.045 183 K CA 1.226 57.511 56.287 -0.002 0.000 0.930 183 K CB -0.140 32.343 32.500 -0.029 0.000 0.726 183 K HN 0.069 nan 8.250 nan 0.000 0.462 184 R N 1.688 122.197 120.500 0.014 0.000 2.325 184 R HA 0.031 4.371 4.340 -0.000 0.000 0.214 184 R C -0.367 175.833 176.300 -0.167 0.000 0.961 184 R CA -0.003 56.083 56.100 -0.023 0.000 1.086 184 R CB -0.869 29.498 30.300 0.112 0.000 1.037 184 R HN 0.331 nan 8.270 nan 0.000 0.493 185 N N 1.743 120.351 118.700 -0.154 0.000 3.054 185 N HA -0.216 4.524 4.740 -0.000 0.000 0.305 185 N C 0.865 176.086 175.510 -0.482 0.000 1.084 185 N CA 1.358 54.266 53.050 -0.237 0.000 0.842 185 N CB -1.039 37.362 38.487 -0.143 0.000 0.953 185 N HN 0.469 nan 8.380 nan 0.000 0.625 186 G N -0.550 107.623 108.800 -1.044 0.000 2.168 186 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.257 186 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.257 186 G C -0.084 174.124 174.900 -1.153 0.000 0.997 186 G CA 0.860 45.047 45.100 -1.521 0.000 0.708 186 G HN 0.805 nan 8.290 nan 0.000 0.520 187 Q N 0.060 119.360 119.800 -0.834 0.000 2.333 187 Q HA 0.660 5.000 4.340 -0.000 0.000 0.267 187 Q C 0.732 176.662 176.000 -0.117 0.000 1.012 187 Q CA 0.230 55.843 55.803 -0.318 0.000 0.824 187 Q CB 1.283 29.952 28.738 -0.116 0.000 1.290 187 Q HN 0.575 nan 8.270 nan 0.000 0.449 188 G N 3.062 111.895 108.800 0.054 0.000 2.525 188 G HA2 0.562 4.522 3.960 -0.000 0.000 0.287 188 G HA3 0.562 4.522 3.960 -0.000 0.000 0.287 188 G C -2.246 172.719 174.900 0.109 0.000 1.350 188 G CA -1.213 43.979 45.100 0.155 0.000 1.039 188 G HN 0.633 nan 8.290 nan 0.000 0.513 189 P HA 0.400 nan 4.420 nan 0.000 0.274 189 P C -0.784 176.482 177.300 -0.057 0.000 1.256 189 P CA -0.484 62.620 63.100 0.007 0.000 0.795 189 P CB 1.084 32.752 31.700 -0.052 0.000 1.038 190 V N 1.268 121.090 119.914 -0.153 0.000 2.540 190 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 190 V C -0.328 175.566 176.094 -0.333 0.000 1.035 190 V CA -0.490 61.675 62.300 -0.225 0.000 0.873 190 V CB 1.471 33.119 31.823 -0.292 0.000 0.992 190 V HN 0.590 nan 8.190 nan 0.000 0.428 191 K N 6.161 126.346 120.400 -0.358 0.000 2.761 191 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 191 K C -1.114 175.301 176.600 -0.309 0.000 1.053 191 K CA -0.519 55.412 56.287 -0.593 0.000 1.035 191 K CB 1.615 33.499 32.500 -1.027 0.000 1.267 191 K HN 0.675 nan 8.250 nan 0.000 0.505 192 I N -1.096 119.386 120.570 -0.147 0.000 2.969 192 I HA 0.656 4.826 4.170 -0.000 0.000 0.307 192 I C -1.172 174.895 176.117 -0.082 0.000 1.149 192 I CA -1.504 59.755 61.300 -0.068 0.000 1.008 192 I CB 1.856 39.759 38.000 -0.161 0.000 1.232 192 I HN 0.297 nan 8.210 nan 0.000 0.435 193 I N 3.738 124.242 120.570 -0.110 0.000 2.478 193 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 193 I C -0.978 175.038 176.117 -0.168 0.000 1.042 193 I CA -0.695 60.483 61.300 -0.203 0.000 1.067 193 I CB 1.478 39.374 38.000 -0.174 0.000 1.233 193 I HN 0.777 nan 8.210 nan 0.000 0.431 194 C N 10.015 129.189 119.300 -0.211 0.000 2.344 194 C HA 0.738 5.198 4.460 -0.000 0.000 0.326 194 C C -2.627 172.264 174.990 -0.166 0.000 1.201 194 C CA -1.441 57.467 59.018 -0.184 0.000 1.410 194 C CB 1.271 28.882 27.740 -0.215 0.000 2.070 194 C HN 0.517 nan 8.230 nan 0.000 0.445 195 P HA 0.763 nan 4.420 nan 0.000 0.290 195 P C -0.330 176.898 177.300 -0.120 0.000 1.283 195 P CA 0.318 63.353 63.100 -0.109 0.000 0.869 195 P CB 2.001 33.657 31.700 -0.075 0.000 1.100 196 G N 0.614 109.335 108.800 -0.132 0.000 2.322 196 G HA2 0.218 4.178 3.960 -0.000 0.000 0.295 196 G HA3 0.218 4.178 3.960 -0.000 0.000 0.295 196 G C -1.659 173.124 174.900 -0.196 0.000 1.369 196 G CA -0.833 44.183 45.100 -0.140 0.000 0.821 196 G HN 0.363 nan 8.290 nan 0.000 0.536 197 K N -0.176 120.104 120.400 -0.200 0.000 2.298 197 K HA 0.554 4.874 4.320 -0.000 0.000 0.280 197 K C 0.271 176.592 176.600 -0.466 0.000 1.032 197 K CA -0.330 55.752 56.287 -0.341 0.000 0.958 197 K CB 1.609 33.962 32.500 -0.245 0.000 0.978 197 K HN 0.843 nan 8.250 nan 0.000 0.472 198 V N 0.065 119.480 119.914 -0.831 0.000 3.160 198 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 198 V C -1.582 173.841 176.094 -1.118 0.000 1.181 198 V CA -1.024 60.782 62.300 -0.823 0.000 1.047 198 V CB 1.369 32.775 31.823 -0.694 0.000 1.068 198 V HN 0.676 nan 8.190 nan 0.000 0.441 199 Y N 0.696 120.870 120.300 -0.209 0.000 2.421 199 Y HA 0.858 5.408 4.550 -0.000 0.000 0.339 199 Y C -0.059 176.005 175.900 0.274 0.000 0.996 199 Y CA -0.599 57.578 58.100 0.128 0.000 1.046 199 Y CB 2.314 40.889 38.460 0.192 0.000 1.226 199 Y HN 0.947 nan 8.280 nan 0.000 0.445 200 R N 2.150 122.975 120.500 0.541 0.000 2.548 200 R HA 0.494 4.834 4.340 -0.000 0.000 0.280 200 R C -1.521 174.783 176.300 0.007 0.000 1.061 200 R CA -0.929 55.336 56.100 0.275 0.000 0.915 200 R CB 1.471 31.987 30.300 0.361 0.000 1.210 200 R HN 0.808 nan 8.270 nan 0.000 0.442 201 R N 3.170 123.401 120.500 -0.449 0.000 2.325 201 R HA 0.143 4.483 4.340 -0.000 0.000 0.323 201 R C -1.211 174.974 176.300 -0.193 0.000 1.177 201 R CA 0.249 55.903 56.100 -0.743 0.000 1.018 201 R CB 0.080 29.923 30.300 -0.762 0.000 1.070 201 R HN 0.576 nan 8.270 nan 0.000 0.495 202 D N 0.550 120.944 120.400 -0.009 0.000 2.622 202 D HA 0.227 4.867 4.640 -0.000 0.000 0.255 202 D C -1.230 175.139 176.300 0.116 0.000 1.246 202 D CA -0.317 53.716 54.000 0.055 0.000 0.795 202 D CB 2.303 43.156 40.800 0.090 0.000 1.369 202 D HN 0.217 nan 8.370 nan 0.000 0.425 203 S N 0.551 116.290 115.700 0.065 0.000 2.554 203 S HA 0.397 4.867 4.470 -0.000 0.000 0.278 203 S C -0.934 173.729 174.600 0.106 0.000 1.242 203 S CA -0.593 57.652 58.200 0.075 0.000 1.051 203 S CB 0.790 64.004 63.200 0.023 0.000 0.986 203 S HN 0.240 nan 8.310 nan 0.000 0.502 204 D N 2.659 123.141 120.400 0.138 0.000 2.277 204 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 204 D C -0.112 176.265 176.300 0.127 0.000 1.134 204 D CA -0.133 53.972 54.000 0.176 0.000 0.863 204 D CB 1.093 42.020 40.800 0.212 0.000 1.143 204 D HN 0.586 nan 8.370 nan 0.000 0.458 205 D N -0.527 119.961 120.400 0.146 0.000 2.958 205 D HA 0.372 5.012 4.640 -0.000 0.000 0.306 205 D C 0.552 176.903 176.300 0.085 0.000 1.226 205 D CA -0.749 53.315 54.000 0.106 0.000 1.032 205 D CB -0.062 40.798 40.800 0.100 0.000 1.400 205 D HN 0.121 nan 8.370 nan 0.000 0.587 206 A N -1.033 121.810 122.820 0.037 0.000 2.172 206 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 206 A C 1.482 179.047 177.584 -0.033 0.000 1.154 206 A CA 2.184 54.196 52.037 -0.041 0.000 0.701 206 A CB -0.975 17.984 19.000 -0.068 0.000 0.789 206 A HN 0.692 nan 8.150 nan 0.000 0.465 207 T N -4.682 109.884 114.554 0.020 0.000 3.111 207 T HA 0.377 4.726 4.350 -0.000 0.000 0.284 207 T C -0.154 174.313 174.700 -0.388 0.000 0.983 207 T CA -0.227 61.795 62.100 -0.131 0.000 0.900 207 T CB -0.208 68.566 68.868 -0.157 0.000 1.132 207 T HN 0.397 nan 8.240 nan 0.000 0.531 208 H N 0.470 119.542 119.070 0.004 0.000 2.759 208 H HA 0.753 5.309 4.556 -0.000 0.000 0.354 208 H C -1.226 174.126 175.328 0.040 0.000 1.074 208 H CA -0.511 55.530 56.048 -0.011 0.000 1.226 208 H CB 2.126 31.889 29.762 0.002 0.000 1.648 208 H HN 0.147 nan 8.280 nan 0.000 0.529 209 S N 1.045 116.806 115.700 0.102 0.000 2.571 209 S HA 0.105 4.575 4.470 -0.000 0.000 0.284 209 S C 0.762 175.474 174.600 0.186 0.000 1.128 209 S CA -0.802 57.489 58.200 0.150 0.000 0.970 209 S CB 0.472 63.766 63.200 0.157 0.000 1.039 209 S HN 0.901 nan 8.310 nan 0.000 0.485 210 H N 3.069 122.274 119.070 0.225 0.000 2.495 210 H HA 0.140 4.696 4.556 -0.000 0.000 0.287 210 H C 0.387 175.943 175.328 0.379 0.000 1.033 210 H CA 0.370 56.635 56.048 0.362 0.000 1.307 210 H CB 0.251 30.283 29.762 0.449 0.000 1.401 210 H HN 0.552 nan 8.280 nan 0.000 0.555 211 Q N 0.468 119.956 119.800 -0.520 0.000 2.325 211 Q HA 0.449 4.789 4.340 -0.000 0.000 0.270 211 Q C -1.480 174.299 176.000 -0.368 0.000 1.020 211 Q CA -0.901 54.552 55.803 -0.583 0.000 0.785 211 Q CB 1.380 29.604 28.738 -0.857 0.000 1.259 211 Q HN 0.259 nan 8.270 nan 0.000 0.452 212 F N -0.471 119.213 119.950 -0.443 0.000 3.049 212 F HA 0.768 5.294 4.527 -0.000 0.000 0.329 212 F C -1.040 174.657 175.800 -0.172 0.000 1.208 212 F CA -0.902 56.996 58.000 -0.170 0.000 0.956 212 F CB 1.027 40.005 39.000 -0.037 0.000 1.469 212 F HN 0.309 nan 8.300 nan 0.000 0.516 213 T N -1.175 113.341 114.554 -0.062 0.000 2.893 213 T HA 0.590 4.940 4.350 -0.000 0.000 0.293 213 T C -1.342 173.291 174.700 -0.113 0.000 1.027 213 T CA -0.621 61.364 62.100 -0.191 0.000 0.988 213 T CB 2.117 70.922 68.868 -0.106 0.000 1.043 213 T HN 0.905 nan 8.240 nan 0.000 0.461 214 Q N 1.377 121.073 119.800 -0.175 0.000 2.387 214 Q HA 0.671 5.011 4.340 -0.000 0.000 0.273 214 Q C -1.358 174.593 176.000 -0.083 0.000 1.089 214 Q CA -1.081 54.672 55.803 -0.083 0.000 0.824 214 Q CB 2.034 30.708 28.738 -0.107 0.000 1.367 214 Q HN 0.747 nan 8.270 nan 0.000 0.443 215 I N 2.025 122.573 120.570 -0.036 0.000 2.389 215 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 215 I C -0.334 175.737 176.117 -0.077 0.000 0.999 215 I CA -0.323 60.948 61.300 -0.048 0.000 1.129 215 I CB 1.680 39.698 38.000 0.029 0.000 1.288 215 I HN 0.457 nan 8.210 nan 0.000 0.444 216 E N 3.657 123.724 120.200 -0.221 0.000 2.249 216 E HA 0.800 5.150 4.350 -0.000 0.000 0.263 216 E C -0.284 175.895 176.600 -0.701 0.000 0.950 216 E CA -0.936 55.206 56.400 -0.428 0.000 0.827 216 E CB 2.569 32.024 29.700 -0.409 0.000 1.220 216 E HN 0.722 nan 8.360 nan 0.000 0.411 217 G N 0.171 108.165 108.800 -1.342 0.000 2.766 217 G HA2 0.620 4.580 3.960 -0.000 0.000 0.288 217 G HA3 0.620 4.580 3.960 -0.000 0.000 0.288 217 G C -1.950 172.481 174.900 -0.782 0.000 1.408 217 G CA -0.509 43.966 45.100 -1.041 0.000 0.852 217 G HN 0.256 nan 8.290 nan 0.000 0.487 218 L N 0.004 120.956 121.223 -0.451 0.000 2.614 218 L HA 0.675 5.015 4.340 -0.000 0.000 0.264 218 L C -1.406 175.219 176.870 -0.408 0.000 0.940 218 L CA -0.562 54.052 54.840 -0.377 0.000 0.903 218 L CB 1.988 43.831 42.059 -0.360 0.000 1.306 218 L HN 0.441 nan 8.230 nan 0.000 0.410 219 V N 5.537 125.095 119.914 -0.593 0.000 2.444 219 V HA 0.673 4.793 4.120 -0.000 0.000 0.294 219 V C -0.723 175.049 176.094 -0.536 0.000 1.022 219 V CA -0.609 61.280 62.300 -0.685 0.000 0.850 219 V CB 2.017 33.194 31.823 -1.078 0.000 0.992 219 V HN 0.495 nan 8.190 nan 0.000 0.426 220 V N 4.413 124.088 119.914 -0.399 0.000 2.407 220 V HA 0.673 4.793 4.120 -0.000 0.000 0.291 220 V C -0.448 175.600 176.094 -0.076 0.000 1.018 220 V CA -0.154 61.971 62.300 -0.292 0.000 0.842 220 V CB 1.614 33.111 31.823 -0.544 0.000 0.996 220 V HN 0.963 nan 8.190 nan 0.000 0.426 221 D N 2.783 123.242 120.400 0.098 0.000 3.236 221 D HA 0.411 5.051 4.640 -0.000 0.000 0.325 221 D C 0.510 176.943 176.300 0.222 0.000 1.352 221 D CA -0.550 53.592 54.000 0.237 0.000 0.979 221 D CB 1.907 42.748 40.800 0.067 0.000 1.410 221 D HN 0.237 nan 8.370 nan 0.000 0.588 222 K N -0.873 119.556 120.400 0.048 0.000 2.365 222 K HA 0.314 4.634 4.320 -0.000 0.000 0.195 222 K C 0.101 176.668 176.600 -0.055 0.000 1.079 222 K CA 0.223 56.440 56.287 -0.116 0.000 0.979 222 K CB 0.362 32.725 32.500 -0.228 0.000 0.929 222 K HN 0.031 nan 8.250 nan 0.000 0.523 223 N N 0.749 119.449 118.700 -0.000 0.000 2.599 223 N HA 0.183 4.923 4.740 -0.000 0.000 0.309 223 N C -1.465 174.080 175.510 0.058 0.000 1.743 223 N CA -0.181 52.880 53.050 0.020 0.000 0.918 223 N CB 0.583 39.077 38.487 0.011 0.000 1.339 223 N HN -0.028 nan 8.380 nan 0.000 0.493 224 I N 1.353 121.970 120.570 0.079 0.000 2.471 224 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 224 I C 0.605 176.815 176.117 0.154 0.000 1.079 224 I CA 0.201 61.581 61.300 0.134 0.000 1.398 224 I CB 0.275 38.343 38.000 0.113 0.000 1.403 224 I HN 0.088 nan 8.210 nan 0.000 0.530 225 K N 5.454 125.960 120.400 0.177 0.000 2.352 225 K HA 0.444 4.764 4.320 -0.000 0.000 0.240 225 K C 0.594 177.273 176.600 0.131 0.000 1.017 225 K CA -0.836 55.529 56.287 0.130 0.000 0.851 225 K CB 2.012 34.563 32.500 0.085 0.000 1.261 225 K HN 0.391 nan 8.250 nan 0.000 0.451 226 M N 1.080 120.726 119.600 0.076 0.000 2.447 226 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 226 M C 1.325 177.612 176.300 -0.022 0.000 1.095 226 M CA 1.343 56.659 55.300 0.027 0.000 1.125 226 M CB 0.144 32.764 32.600 0.034 0.000 1.389 226 M HN 0.747 nan 8.290 nan 0.000 0.459 227 S N -0.013 115.691 115.700 0.006 0.000 2.382 227 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 227 S C 1.282 175.870 174.600 -0.019 0.000 1.027 227 S CA 1.499 59.697 58.200 -0.004 0.000 0.991 227 S CB -0.643 62.569 63.200 0.018 0.000 0.823 227 S HN 0.499 nan 8.310 nan 0.000 0.469 228 D N 1.286 121.693 120.400 0.011 0.000 2.224 228 D HA 0.061 4.700 4.640 -0.000 0.000 0.205 228 D C 1.791 177.962 176.300 -0.215 0.000 0.965 228 D CA 0.488 54.516 54.000 0.047 0.000 0.852 228 D CB -0.344 40.606 40.800 0.250 0.000 0.947 228 D HN 0.393 nan 8.370 nan 0.000 0.494 229 L N 0.777 121.702 121.223 -0.497 0.000 2.179 229 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 229 L C 1.923 178.531 176.870 -0.437 0.000 1.096 229 L CA 1.544 55.800 54.840 -0.973 0.000 0.779 229 L CB -0.231 41.380 42.059 -0.748 0.000 0.922 229 L HN -0.202 nan 8.230 nan 0.000 0.443 230 K N -0.615 119.647 120.400 -0.230 0.000 2.057 230 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 230 K C 1.975 178.511 176.600 -0.107 0.000 1.050 230 K CA 1.271 57.476 56.287 -0.136 0.000 0.935 230 K CB -0.541 31.913 32.500 -0.077 0.000 0.715 230 K HN 0.472 nan 8.250 nan 0.000 0.439 231 G N 0.052 108.803 108.800 -0.081 0.000 2.418 231 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 231 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 231 G C 1.373 176.244 174.900 -0.049 0.000 1.158 231 G CA 1.322 46.397 45.100 -0.042 0.000 0.771 231 G HN 0.341 nan 8.290 nan 0.000 0.545 232 T N 1.451 115.972 114.554 -0.055 0.000 2.759 232 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 232 T C 2.350 176.980 174.700 -0.116 0.000 1.042 232 T CA 0.931 63.022 62.100 -0.015 0.000 1.140 232 T CB -0.169 68.758 68.868 0.099 0.000 0.864 232 T HN 0.170 nan 8.240 nan 0.000 0.455 233 L N 0.365 121.485 121.223 -0.172 0.000 2.217 233 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 233 L C 2.689 179.496 176.870 -0.105 0.000 1.107 233 L CA 1.066 55.799 54.840 -0.178 0.000 0.783 233 L CB -0.456 41.508 42.059 -0.158 0.000 0.919 233 L HN 0.304 nan 8.230 nan 0.000 0.442 234 E N 0.232 120.385 120.200 -0.078 0.000 2.106 234 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 234 E C 2.321 178.886 176.600 -0.059 0.000 0.984 234 E CA 0.947 57.322 56.400 -0.042 0.000 0.806 234 E CB 0.007 29.691 29.700 -0.028 0.000 0.750 234 E HN 0.473 nan 8.360 nan 0.000 0.458 235 L N 0.439 121.602 121.223 -0.100 0.000 2.044 235 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 235 L C 2.509 179.271 176.870 -0.181 0.000 1.075 235 L CA 0.589 55.343 54.840 -0.144 0.000 0.747 235 L CB -0.486 41.454 42.059 -0.197 0.000 0.903 235 L HN 0.035 nan 8.230 nan 0.000 0.435 236 V N 0.543 120.337 119.914 -0.200 0.000 2.282 236 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 236 V C 2.790 178.822 176.094 -0.103 0.000 1.057 236 V CA 2.076 64.269 62.300 -0.178 0.000 1.032 236 V CB -0.957 30.769 31.823 -0.161 0.000 0.645 236 V HN 0.504 nan 8.190 nan 0.000 0.447 237 A N -0.465 122.329 122.820 -0.043 0.000 1.873 237 A HA -0.208 4.111 4.320 -0.000 0.000 0.215 237 A C 2.272 179.889 177.584 0.056 0.000 1.186 237 A CA 1.874 53.947 52.037 0.059 0.000 0.616 237 A CB -0.428 18.624 19.000 0.088 0.000 0.823 237 A HN 0.546 nan 8.150 nan 0.000 0.442 238 K N -0.233 120.168 120.400 0.002 0.000 2.032 238 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 238 K C 2.177 178.730 176.600 -0.078 0.000 1.048 238 K CA 1.798 58.072 56.287 -0.022 0.000 0.927 238 K CB -0.169 32.309 32.500 -0.037 0.000 0.712 238 K HN 0.325 nan 8.250 nan 0.000 0.441 239 K N 1.456 121.781 120.400 -0.124 0.000 2.015 239 K HA -0.161 4.159 4.320 -0.000 0.000 0.216 239 K C 1.851 178.323 176.600 -0.212 0.000 1.052 239 K CA 1.619 57.808 56.287 -0.164 0.000 0.937 239 K CB -0.490 31.891 32.500 -0.198 0.000 0.719 239 K HN 0.076 nan 8.250 nan 0.000 0.446 240 L N -1.428 119.625 121.223 -0.284 0.000 2.093 240 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 240 L C 1.343 177.729 176.870 -0.807 0.000 1.085 240 L CA 1.102 55.581 54.840 -0.601 0.000 0.755 240 L CB -0.105 41.482 42.059 -0.787 0.000 0.904 240 L HN 0.153 nan 8.230 nan 0.000 0.435 241 F N -1.219 118.621 119.950 -0.183 0.000 2.856 241 F HA 0.468 4.995 4.527 -0.000 0.000 0.338 241 F C 0.783 176.509 175.800 -0.123 0.000 1.100 241 F CA -0.013 57.839 58.000 -0.247 0.000 1.150 241 F CB 0.836 39.681 39.000 -0.258 0.000 1.101 241 F HN -0.012 nan 8.300 nan 0.000 0.548 242 G N 0.253 109.078 108.800 0.042 0.000 2.428 242 G HA2 0.280 4.240 3.960 -0.000 0.000 0.681 242 G HA3 0.280 4.240 3.960 -0.000 0.000 0.681 242 G C 0.450 175.366 174.900 0.026 0.000 1.340 242 G CA -0.487 44.630 45.100 0.027 0.000 0.915 242 G HN 0.296 nan 8.290 nan 0.000 0.645 243 A N -0.365 122.460 122.820 0.009 0.000 2.015 243 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 243 A C 1.801 179.392 177.584 0.012 0.000 1.163 243 A CA 2.407 54.444 52.037 0.001 0.000 0.646 243 A CB -0.204 18.792 19.000 -0.006 0.000 0.806 243 A HN 0.631 nan 8.150 nan 0.000 0.448 244 D N -0.277 120.135 120.400 0.020 0.000 2.347 244 D HA -0.000 4.639 4.640 -0.000 0.000 0.215 244 D C 0.435 176.751 176.300 0.027 0.000 0.976 244 D CA 0.189 54.200 54.000 0.018 0.000 0.884 244 D CB -0.099 40.708 40.800 0.012 0.000 0.915 244 D HN 0.111 nan 8.370 nan 0.000 0.526 245 R N 1.847 122.376 120.500 0.047 0.000 2.640 245 R HA 0.068 4.408 4.340 -0.000 0.000 0.270 245 R C 0.740 177.084 176.300 0.073 0.000 1.024 245 R CA 0.345 56.485 56.100 0.067 0.000 1.085 245 R CB 0.364 30.728 30.300 0.107 0.000 0.963 245 R HN 0.079 nan 8.270 nan 0.000 0.426 246 E N 2.280 122.542 120.200 0.102 0.000 2.232 246 E HA 0.451 4.801 4.350 -0.000 0.000 0.264 246 E C 0.470 177.259 176.600 0.315 0.000 0.973 246 E CA -0.807 55.704 56.400 0.185 0.000 0.849 246 E CB 1.501 31.339 29.700 0.230 0.000 1.198 246 E HN 0.531 nan 8.360 nan 0.000 0.407 247 I N -2.341 118.382 120.570 0.256 0.000 3.023 247 I HA 0.644 4.814 4.170 -0.000 0.000 0.312 247 I C -0.245 175.842 176.117 -0.051 0.000 1.056 247 I CA -1.123 60.296 61.300 0.197 0.000 1.033 247 I CB 2.198 40.236 38.000 0.064 0.000 1.233 247 I HN 0.186 nan 8.210 nan 0.000 0.462 248 R N 3.273 123.549 120.500 -0.374 0.000 2.561 248 R HA 0.674 5.014 4.340 -0.000 0.000 0.297 248 R C -1.873 174.238 176.300 -0.315 0.000 0.969 248 R CA -0.693 55.044 56.100 -0.606 0.000 0.879 248 R CB 1.880 31.360 30.300 -1.366 0.000 1.178 248 R HN 0.758 nan 8.270 nan 0.000 0.445 249 L N 4.923 126.014 121.223 -0.220 0.000 2.287 249 L HA 0.560 4.900 4.340 -0.000 0.000 0.287 249 L C -0.039 176.760 176.870 -0.119 0.000 1.022 249 L CA -0.677 54.087 54.840 -0.125 0.000 0.814 249 L CB 1.638 43.653 42.059 -0.074 0.000 1.217 249 L HN 0.511 nan 8.230 nan 0.000 0.420 250 R N 3.586 124.035 120.500 -0.085 0.000 2.514 250 R HA 0.469 4.808 4.340 -0.000 0.000 0.301 250 R C -2.469 173.814 176.300 -0.029 0.000 0.962 250 R CA -1.928 54.132 56.100 -0.068 0.000 0.882 250 R CB 1.448 31.706 30.300 -0.070 0.000 1.143 250 R HN 0.275 nan 8.270 nan 0.000 0.452 251 P HA 0.014 nan 4.420 nan 0.000 0.268 251 P C -0.511 176.766 177.300 -0.038 0.000 1.208 251 P CA 0.131 63.219 63.100 -0.020 0.000 0.777 251 P CB 0.967 32.656 31.700 -0.018 0.000 0.875 252 S N 1.161 116.821 115.700 -0.066 0.000 2.714 252 S HA 0.615 5.085 4.470 -0.000 0.000 0.280 252 S C -2.260 172.212 174.600 -0.214 0.000 1.200 252 S CA -0.533 57.568 58.200 -0.166 0.000 0.900 252 S CB 0.242 63.292 63.200 -0.250 0.000 1.235 252 S HN 0.374 nan 8.310 nan 0.000 0.512 253 Y N 1.126 121.038 120.300 -0.648 0.000 2.358 253 Y HA 0.659 5.208 4.550 -0.000 0.000 0.324 253 Y C -2.232 173.110 175.900 -0.930 0.000 1.123 253 Y CA -0.677 57.085 58.100 -0.563 0.000 1.067 253 Y CB 0.921 39.205 38.460 -0.294 0.000 1.230 253 Y HN 0.595 nan 8.280 nan 0.000 0.429 254 F N 6.517 125.928 119.950 -0.897 0.000 2.576 254 F HA 0.526 5.053 4.527 -0.000 0.000 0.313 254 F C -2.051 172.888 175.800 -1.434 0.000 1.078 254 F CA -2.594 54.753 58.000 -1.088 0.000 0.921 254 F CB 1.669 40.195 39.000 -0.791 0.000 1.232 254 F HN 0.251 nan 8.300 nan 0.000 0.459 255 P HA -0.102 nan 4.420 nan 0.000 0.220 255 P C 0.954 177.932 177.300 -0.536 0.000 1.148 255 P CA 1.389 64.046 63.100 -0.739 0.000 0.803 255 P CB -0.094 31.352 31.700 -0.423 0.000 0.782 256 F N -1.347 118.545 119.950 -0.096 0.000 2.789 256 F HA 0.225 4.752 4.527 -0.000 0.000 0.300 256 F C 0.924 176.766 175.800 0.069 0.000 1.132 256 F CA -0.099 57.882 58.000 -0.032 0.000 1.404 256 F CB -1.517 37.468 39.000 -0.024 0.000 1.114 256 F HN -0.165 nan 8.300 nan 0.000 0.584 257 T N -1.825 112.813 114.554 0.140 0.000 2.901 257 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 257 T C -1.186 173.617 174.700 0.172 0.000 1.084 257 T CA -0.725 61.507 62.100 0.219 0.000 1.008 257 T CB 2.798 71.833 68.868 0.278 0.000 1.170 257 T HN 0.053 nan 8.240 nan 0.000 0.509 258 E N 1.373 121.685 120.200 0.188 0.000 3.311 258 E HA 0.344 4.693 4.350 -0.000 0.000 0.384 258 E C -3.032 173.637 176.600 0.116 0.000 0.981 258 E CA -0.804 55.695 56.400 0.165 0.000 0.754 258 E CB 0.908 30.758 29.700 0.249 0.000 1.369 258 E HN 0.563 nan 8.360 nan 0.000 0.448 259 P HA 0.258 nan 4.420 nan 0.000 0.270 259 P C -0.615 176.758 177.300 0.122 0.000 1.223 259 P CA -0.339 62.819 63.100 0.097 0.000 0.785 259 P CB 0.900 32.644 31.700 0.073 0.000 0.923 260 S N -0.582 115.182 115.700 0.105 0.000 2.600 260 S HA 0.702 5.172 4.470 -0.000 0.000 0.300 260 S C -0.389 174.287 174.600 0.126 0.000 1.087 260 S CA -0.591 57.707 58.200 0.163 0.000 0.965 260 S CB 1.656 64.883 63.200 0.045 0.000 1.089 260 S HN 0.430 nan 8.310 nan 0.000 0.496 261 V N -0.530 119.526 119.914 0.236 0.000 3.049 261 V HA 0.683 4.803 4.120 -0.000 0.000 0.309 261 V C -1.113 175.130 176.094 0.249 0.000 1.148 261 V CA -0.913 61.480 62.300 0.156 0.000 0.990 261 V CB 1.844 33.724 31.823 0.096 0.000 1.039 261 V HN 0.831 nan 8.190 nan 0.000 0.430 262 E N 0.988 121.275 120.200 0.145 0.000 2.195 262 E HA 0.757 5.107 4.350 -0.000 0.000 0.271 262 E C -1.516 175.125 176.600 0.068 0.000 0.923 262 E CA -0.776 55.719 56.400 0.159 0.000 0.790 262 E CB 2.371 32.156 29.700 0.141 0.000 1.155 262 E HN 0.693 nan 8.360 nan 0.000 0.402 263 V N 3.577 123.535 119.914 0.074 0.000 2.444 263 V HA 0.298 4.418 4.120 -0.000 0.000 0.294 263 V C -0.647 175.471 176.094 0.040 0.000 1.022 263 V CA -0.971 61.345 62.300 0.027 0.000 0.850 263 V CB 1.671 33.513 31.823 0.032 0.000 0.992 263 V HN 0.633 nan 8.190 nan 0.000 0.426 264 D N 2.441 122.843 120.400 0.002 0.000 2.217 264 D HA 0.537 5.177 4.640 -0.000 0.000 0.248 264 D C -0.539 175.882 176.300 0.202 0.000 1.008 264 D CA -0.245 53.809 54.000 0.091 0.000 0.914 264 D CB 2.857 43.688 40.800 0.051 0.000 1.182 264 D HN 0.353 nan 8.370 nan 0.000 0.451 265 V N 1.143 121.220 119.914 0.272 0.000 2.547 265 V HA 0.324 4.444 4.120 -0.000 0.000 0.299 265 V C 0.081 176.375 176.094 0.334 0.000 1.040 265 V CA -0.583 61.887 62.300 0.283 0.000 0.913 265 V CB 1.683 33.583 31.823 0.127 0.000 0.992 265 V HN 0.731 nan 8.190 nan 0.000 0.449 266 S N 5.750 121.577 115.700 0.210 0.000 2.558 266 S HA 0.034 4.504 4.470 -0.000 0.000 0.288 266 S C 0.220 174.712 174.600 -0.180 0.000 1.318 266 S CA -0.131 57.877 58.200 -0.320 0.000 1.056 266 S CB 0.203 63.152 63.200 -0.418 0.000 0.853 266 S HN 1.200 nan 8.310 nan 0.000 0.505 267 C N 5.986 125.117 119.300 -0.282 0.000 2.648 267 C HA 0.354 4.814 4.460 -0.000 0.000 0.419 267 C C 1.395 176.278 174.990 -0.178 0.000 1.352 267 C CA -0.697 58.186 59.018 -0.224 0.000 1.816 267 C CB -1.970 25.588 27.740 -0.304 0.000 2.598 267 C HN 0.970 nan 8.230 nan 0.000 0.598 268 F N 3.511 123.331 119.950 -0.217 0.000 2.797 268 F HA 0.332 4.859 4.527 -0.000 0.000 0.302 268 F C 1.625 177.366 175.800 -0.098 0.000 1.130 268 F CA 0.209 58.132 58.000 -0.129 0.000 1.387 268 F CB -0.386 38.568 39.000 -0.076 0.000 1.107 268 F HN 0.478 nan 8.300 nan 0.000 0.577 269 K N 0.520 120.554 120.400 -0.610 0.000 2.329 269 K HA 0.163 4.483 4.320 -0.000 0.000 0.198 269 K C 1.149 177.582 176.600 -0.279 0.000 1.085 269 K CA 1.103 57.097 56.287 -0.487 0.000 0.961 269 K CB 0.235 32.358 32.500 -0.629 0.000 0.971 269 K HN 0.495 nan 8.250 nan 0.000 0.502 270 C N 0.574 119.711 119.300 -0.272 0.000 3.115 270 C HA 0.450 4.910 4.460 -0.000 0.000 0.277 270 C C 0.876 175.761 174.990 -0.174 0.000 1.460 270 C CA -0.804 58.089 59.018 -0.209 0.000 1.789 270 C CB -0.197 27.403 27.740 -0.232 0.000 2.674 270 C HN 0.361 nan 8.230 nan 0.000 0.582 271 K N 1.259 121.561 120.400 -0.163 0.000 11.112 271 K HA -0.225 4.095 4.320 -0.000 0.000 0.520 271 K C 1.040 177.525 176.600 -0.192 0.000 0.409 271 K CA 2.050 58.253 56.287 -0.140 0.000 1.888 271 K CB -2.279 30.158 32.500 -0.105 0.000 0.791 271 K HN 1.015 nan 8.250 nan 0.000 1.246 272 G N 0.642 109.329 108.800 -0.188 0.000 5.103 272 G HA2 0.215 4.175 3.960 -0.000 0.000 0.233 272 G HA3 0.215 4.175 3.960 -0.000 0.000 0.233 272 G C 0.553 175.348 174.900 -0.175 0.000 0.910 272 G CA 0.318 45.272 45.100 -0.242 0.000 0.763 272 G HN 0.152 nan 8.290 nan 0.000 0.290 273 K N 0.207 120.526 120.400 -0.135 0.000 1.969 273 K HA 0.283 4.603 4.320 -0.000 0.000 0.216 273 K C 1.173 177.721 176.600 -0.087 0.000 1.048 273 K CA 1.559 57.792 56.287 -0.090 0.000 0.948 273 K CB -0.044 32.412 32.500 -0.074 0.000 0.726 273 K HN 0.670 nan 8.250 nan 0.000 0.442 274 G N -0.556 108.158 108.800 -0.143 0.000 2.351 274 G HA2 0.210 4.170 3.960 -0.000 0.000 0.472 274 G HA3 0.210 4.170 3.960 -0.000 0.000 0.472 274 G C -1.013 173.636 174.900 -0.418 0.000 1.570 274 G CA -0.692 44.294 45.100 -0.190 0.000 0.921 274 G HN 0.522 nan 8.290 nan 0.000 0.674 275 C N 0.419 119.292 119.300 -0.712 0.000 3.320 275 C HA 0.697 5.157 4.460 -0.000 0.000 0.335 275 C C 1.327 175.872 174.990 -0.741 0.000 1.430 275 C CA -0.322 58.210 59.018 -0.810 0.000 1.271 275 C CB 0.861 28.364 27.740 -0.395 0.000 1.609 275 C HN 0.817 nan 8.230 nan 0.000 0.457 276 N N 0.806 119.277 118.700 -0.382 0.000 2.061 276 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 276 N C 1.705 177.146 175.510 -0.114 0.000 1.030 276 N CA 2.086 55.064 53.050 -0.120 0.000 0.856 276 N CB -0.364 38.101 38.487 -0.036 0.000 1.023 276 N HN 0.688 nan 8.380 nan 0.000 0.424 277 V N 1.828 121.645 119.914 -0.162 0.000 2.324 277 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 277 V C 2.427 178.451 176.094 -0.115 0.000 1.060 277 V CA 1.802 64.019 62.300 -0.139 0.000 1.042 277 V CB -0.816 30.857 31.823 -0.250 0.000 0.650 277 V HN 0.626 nan 8.190 nan 0.000 0.450 278 C N -1.689 117.513 119.300 -0.163 0.000 2.688 278 C HA 0.427 4.886 4.460 -0.000 0.000 0.297 278 C C 0.879 175.841 174.990 -0.046 0.000 1.308 278 C CA -1.248 57.709 59.018 -0.102 0.000 1.726 278 C CB -0.902 26.751 27.740 -0.145 0.000 1.982 278 C HN 0.540 nan 8.230 nan 0.000 0.604 279 K N 0.712 121.092 120.400 -0.033 0.000 3.096 279 K HA -0.238 4.082 4.320 -0.000 0.000 0.266 279 K C 0.032 176.713 176.600 0.135 0.000 1.043 279 K CA 1.372 57.702 56.287 0.072 0.000 0.758 279 K CB -2.914 29.629 32.500 0.073 0.000 1.260 279 K HN 0.931 nan 8.250 nan 0.000 0.481 280 H N -1.697 117.359 119.070 -0.024 0.000 2.580 280 H HA -0.209 4.347 4.556 -0.000 0.000 0.316 280 H C 1.355 176.677 175.328 -0.009 0.000 1.073 280 H CA 1.657 57.689 56.048 -0.028 0.000 1.135 280 H CB -1.670 28.079 29.762 -0.021 0.000 1.437 280 H HN 0.665 nan 8.280 nan 0.000 0.404 281 T N -5.929 108.664 114.554 0.064 0.000 3.001 281 T HA 0.337 4.687 4.350 -0.000 0.000 0.251 281 T C 2.061 176.770 174.700 0.014 0.000 1.040 281 T CA 0.564 62.718 62.100 0.089 0.000 0.985 281 T CB 0.637 69.598 68.868 0.155 0.000 1.011 281 T HN 0.934 nan 8.240 nan 0.000 0.509 282 G N 0.675 109.409 108.800 -0.111 0.000 2.184 282 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 282 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 282 G C -0.192 174.426 174.900 -0.471 0.000 0.975 282 G CA 0.144 45.053 45.100 -0.318 0.000 0.642 282 G HN 0.632 nan 8.290 nan 0.000 0.536 283 W N -0.364 120.912 121.300 -0.041 0.000 2.702 283 W HA 0.756 5.415 4.660 -0.000 0.000 0.331 283 W C 0.013 176.511 176.519 -0.035 0.000 1.049 283 W CA -1.255 56.071 57.345 -0.032 0.000 1.230 283 W CB 1.328 30.780 29.460 -0.012 0.000 1.408 283 W HN 0.036 nan 8.180 nan 0.000 0.492 284 I N 1.959 122.665 120.570 0.228 0.000 2.436 284 I HA 0.188 4.357 4.170 -0.000 0.000 0.289 284 I C -0.048 176.142 176.117 0.123 0.000 1.010 284 I CA -1.084 60.285 61.300 0.116 0.000 1.098 284 I CB 1.754 39.765 38.000 0.018 0.000 1.266 284 I HN 0.377 nan 8.210 nan 0.000 0.434 285 E N 6.094 126.358 120.200 0.106 0.000 2.290 285 E HA 0.224 4.574 4.350 -0.000 0.000 0.277 285 E C 0.311 176.975 176.600 0.107 0.000 1.035 285 E CA 0.007 56.467 56.400 0.101 0.000 0.873 285 E CB 0.874 30.630 29.700 0.093 0.000 1.029 285 E HN 0.716 nan 8.360 nan 0.000 0.419 286 I N 1.398 122.038 120.570 0.118 0.000 4.624 286 I HA 0.303 4.473 4.170 -0.000 0.000 0.327 286 I C -0.427 175.769 176.117 0.132 0.000 1.295 286 I CA -0.341 61.045 61.300 0.142 0.000 1.267 286 I CB 0.542 38.660 38.000 0.196 0.000 1.249 286 I HN 0.259 nan 8.210 nan 0.000 0.440 287 L N 1.083 122.377 121.223 0.117 0.000 2.434 287 L HA 0.846 5.186 4.340 -0.000 0.000 0.260 287 L C -0.188 176.757 176.870 0.125 0.000 0.983 287 L CA -0.537 54.372 54.840 0.115 0.000 0.820 287 L CB 2.217 44.324 42.059 0.080 0.000 1.361 287 L HN 0.128 nan 8.230 nan 0.000 0.410 288 G N 0.538 109.403 108.800 0.109 0.000 2.489 288 G HA2 0.915 4.875 3.960 -0.000 0.000 0.327 288 G HA3 0.915 4.875 3.960 -0.000 0.000 0.327 288 G C -1.469 173.470 174.900 0.065 0.000 1.189 288 G CA -0.024 45.135 45.100 0.098 0.000 0.962 288 G HN 0.880 nan 8.290 nan 0.000 0.486 289 A N -1.243 121.657 122.820 0.134 0.000 2.566 289 A HA 1.016 5.336 4.320 -0.000 0.000 0.290 289 A C -0.100 177.631 177.584 0.244 0.000 1.071 289 A CA 0.245 52.389 52.037 0.180 0.000 0.658 289 A CB 1.300 20.418 19.000 0.197 0.000 1.285 289 A HN 2.449 nan 8.150 nan 0.000 0.427 290 G N -0.792 108.148 108.800 0.234 0.000 2.323 290 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 290 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 290 G C -1.229 173.806 174.900 0.226 0.000 1.278 290 G CA -0.676 44.553 45.100 0.214 0.000 0.860 290 G HN 0.808 nan 8.290 nan 0.000 0.504 291 M N 1.213 120.928 119.600 0.193 0.000 2.217 291 M HA 0.333 4.813 4.480 -0.000 0.000 0.354 291 M C 0.805 177.210 176.300 0.174 0.000 1.225 291 M CA -0.471 54.942 55.300 0.187 0.000 1.137 291 M CB 0.768 33.453 32.600 0.141 0.000 1.576 291 M HN 0.283 nan 8.290 nan 0.000 0.461 292 V N 3.524 123.526 119.914 0.146 0.000 2.788 292 V HA -0.083 4.037 4.120 -0.000 0.000 0.307 292 V C 0.907 177.082 176.094 0.135 0.000 1.069 292 V CA 0.010 62.385 62.300 0.123 0.000 1.173 292 V CB -0.187 31.655 31.823 0.032 0.000 0.925 292 V HN 0.660 nan 8.190 nan 0.000 0.492 293 H N 7.395 126.515 119.070 0.084 0.000 2.690 293 H HA 0.153 4.709 4.556 -0.000 0.000 0.314 293 H C -1.587 173.782 175.328 0.068 0.000 1.069 293 H CA -1.797 54.298 56.048 0.078 0.000 1.436 293 H CB 1.849 31.660 29.762 0.083 0.000 1.462 293 H HN 0.397 nan 8.280 nan 0.000 0.511 294 P HA -0.278 nan 4.420 nan 0.000 0.226 294 P C 0.971 178.318 177.300 0.078 0.000 1.154 294 P CA 1.668 64.718 63.100 -0.083 0.000 0.918 294 P CB 0.391 31.970 31.700 -0.203 0.000 0.790 295 N N -1.397 117.450 118.700 0.246 0.000 2.309 295 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 295 N C 1.710 177.334 175.510 0.190 0.000 1.018 295 N CA 0.666 53.868 53.050 0.254 0.000 0.876 295 N CB -0.971 37.711 38.487 0.324 0.000 0.972 295 N HN 0.087 nan 8.380 nan 0.000 0.434 296 V N 1.355 121.392 119.914 0.204 0.000 2.302 296 V HA -0.084 4.036 4.120 -0.000 0.000 0.243 296 V C 2.352 178.489 176.094 0.072 0.000 1.036 296 V CA 0.867 63.238 62.300 0.118 0.000 1.020 296 V CB -0.489 31.409 31.823 0.125 0.000 0.657 296 V HN 0.181 nan 8.190 nan 0.000 0.453 297 L N -0.142 121.117 121.223 0.060 0.000 1.963 297 L HA -0.255 4.084 4.340 -0.000 0.000 0.220 297 L C 2.769 179.724 176.870 0.141 0.000 1.076 297 L CA 1.973 56.847 54.840 0.056 0.000 0.772 297 L CB -0.844 41.255 42.059 0.066 0.000 0.892 297 L HN 0.378 nan 8.230 nan 0.000 0.435 298 E N -0.280 120.001 120.200 0.134 0.000 2.110 298 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 298 E C 2.167 178.845 176.600 0.131 0.000 0.988 298 E CA 1.286 57.766 56.400 0.133 0.000 0.804 298 E CB -0.249 29.518 29.700 0.111 0.000 0.745 298 E HN 0.570 nan 8.360 nan 0.000 0.458 299 M N -0.013 119.665 119.600 0.130 0.000 2.539 299 M HA -0.083 4.396 4.480 -0.000 0.000 0.261 299 M C 1.839 178.239 176.300 0.167 0.000 1.069 299 M CA 0.984 56.370 55.300 0.143 0.000 1.081 299 M CB 0.051 32.733 32.600 0.136 0.000 1.412 299 M HN 0.031 nan 8.290 nan 0.000 0.482 300 A N -1.286 121.634 122.820 0.167 0.000 2.324 300 A HA 0.530 4.850 4.320 -0.000 0.000 0.220 300 A C 1.582 179.298 177.584 0.220 0.000 1.209 300 A CA 0.663 52.818 52.037 0.197 0.000 0.918 300 A CB 0.295 19.395 19.000 0.167 0.000 0.959 300 A HN 0.508 nan 8.150 nan 0.000 0.507 301 G N -1.682 107.231 108.800 0.187 0.000 2.211 301 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.201 301 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.201 301 G C 0.032 174.947 174.900 0.026 0.000 0.997 301 G CA -0.189 44.956 45.100 0.076 0.000 0.652 301 G HN 0.268 nan 8.290 nan 0.000 0.500 302 F N 1.271 121.196 119.950 -0.042 0.000 2.410 302 F HA 0.498 5.025 4.527 -0.000 0.000 0.334 302 F C 0.808 176.633 175.800 0.041 0.000 1.134 302 F CA 0.143 58.101 58.000 -0.070 0.000 1.227 302 F CB 0.907 39.802 39.000 -0.174 0.000 1.194 302 F HN 0.063 nan 8.300 nan 0.000 0.571 303 D N 0.151 120.729 120.400 0.296 0.000 2.317 303 D HA 0.179 4.818 4.640 -0.000 0.000 0.234 303 D C 0.418 176.874 176.300 0.259 0.000 1.112 303 D CA -0.245 53.895 54.000 0.233 0.000 0.840 303 D CB 0.949 41.864 40.800 0.191 0.000 1.078 303 D HN 0.440 nan 8.370 nan 0.000 0.486 304 S N 3.007 118.808 115.700 0.169 0.000 2.489 304 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 304 S C 1.400 176.053 174.600 0.089 0.000 0.995 304 S CA 0.019 58.297 58.200 0.131 0.000 0.934 304 S CB -0.060 63.188 63.200 0.079 0.000 0.771 304 S HN 0.511 nan 8.310 nan 0.000 0.522 305 N N 1.717 120.461 118.700 0.074 0.000 2.309 305 N HA -0.021 4.719 4.740 -0.000 0.000 0.182 305 N C 1.546 177.067 175.510 0.018 0.000 1.018 305 N CA 1.090 54.164 53.050 0.040 0.000 0.876 305 N CB -0.069 38.436 38.487 0.030 0.000 0.972 305 N HN 0.622 nan 8.380 nan 0.000 0.434 306 E N -0.779 119.439 120.200 0.030 0.000 2.079 306 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 306 E C -0.290 176.199 176.600 -0.186 0.000 0.961 306 E CA 0.419 56.754 56.400 -0.108 0.000 0.823 306 E CB 0.280 29.891 29.700 -0.148 0.000 0.789 306 E HN 0.217 nan 8.360 nan 0.000 0.459 307 Y N 0.828 121.170 120.300 0.070 0.000 2.331 307 Y HA 0.219 4.769 4.550 -0.000 0.000 0.338 307 Y C 0.393 176.317 175.900 0.039 0.000 0.992 307 Y CA -0.920 57.224 58.100 0.074 0.000 1.121 307 Y CB 1.596 40.153 38.460 0.162 0.000 1.184 307 Y HN -0.005 nan 8.280 nan 0.000 0.469 308 S N 1.437 117.227 115.700 0.150 0.000 2.566 308 S HA 0.944 5.413 4.470 -0.000 0.000 0.277 308 S C 0.069 174.708 174.600 0.065 0.000 1.150 308 S CA -0.441 57.821 58.200 0.103 0.000 1.032 308 S CB 1.482 64.734 63.200 0.086 0.000 1.157 308 S HN 0.970 nan 8.310 nan 0.000 0.507 309 G N 0.188 109.014 108.800 0.044 0.000 2.476 309 G HA2 0.481 4.441 3.960 -0.000 0.000 0.309 309 G HA3 0.481 4.441 3.960 -0.000 0.000 0.309 309 G C -1.385 173.570 174.900 0.092 0.000 1.575 309 G CA -0.889 44.188 45.100 -0.038 0.000 0.913 309 G HN 1.018 nan 8.290 nan 0.000 0.623 310 F N 0.709 120.673 119.950 0.023 0.000 2.576 310 F HA 0.971 5.498 4.527 -0.000 0.000 0.313 310 F C -0.202 175.621 175.800 0.038 0.000 1.078 310 F CA -1.602 56.436 58.000 0.063 0.000 0.921 310 F CB 1.810 40.878 39.000 0.113 0.000 1.232 310 F HN 1.018 nan 8.300 nan 0.000 0.459 311 A N 2.675 125.727 122.820 0.386 0.000 2.569 311 A HA 0.973 5.293 4.320 -0.000 0.000 0.290 311 A C -1.807 175.923 177.584 0.242 0.000 1.136 311 A CA -0.590 51.540 52.037 0.154 0.000 0.710 311 A CB 1.776 20.728 19.000 -0.080 0.000 1.303 311 A HN 1.599 nan 8.150 nan 0.000 0.413 312 F N -2.080 117.893 119.950 0.039 0.000 2.725 312 F HA 0.771 5.298 4.527 -0.000 0.000 0.309 312 F C -0.278 175.487 175.800 -0.058 0.000 1.132 312 F CA -0.382 57.618 58.000 0.001 0.000 0.957 312 F CB 0.875 39.903 39.000 0.047 0.000 1.286 312 F HN 1.115 nan 8.300 nan 0.000 0.440 313 G N 1.941 110.856 108.800 0.192 0.000 2.574 313 G HA2 0.810 4.770 3.960 -0.000 0.000 0.299 313 G HA3 0.810 4.770 3.960 -0.000 0.000 0.299 313 G C -1.577 173.438 174.900 0.191 0.000 1.298 313 G CA -0.871 44.291 45.100 0.103 0.000 0.952 313 G HN 1.328 nan 8.290 nan 0.000 0.477 314 M N -0.210 119.482 119.600 0.153 0.000 2.773 314 M HA 0.756 5.236 4.480 -0.000 0.000 0.270 314 M C -1.040 175.329 176.300 0.115 0.000 1.238 314 M CA -0.971 54.414 55.300 0.142 0.000 0.832 314 M CB 2.095 34.787 32.600 0.152 0.000 1.672 314 M HN 0.987 nan 8.290 nan 0.000 0.480 315 G N 1.172 110.043 108.800 0.119 0.000 2.782 315 G HA2 0.610 4.570 3.960 -0.000 0.000 0.289 315 G HA3 0.610 4.570 3.960 -0.000 0.000 0.289 315 G C -2.927 172.027 174.900 0.090 0.000 1.463 315 G CA -1.371 43.807 45.100 0.131 0.000 1.019 315 G HN 0.511 nan 8.290 nan 0.000 0.536 316 P HA -0.089 nan 4.420 nan 0.000 0.216 316 P C 1.021 178.281 177.300 -0.066 0.000 1.150 316 P CA 1.075 64.157 63.100 -0.029 0.000 0.837 316 P CB 0.475 32.127 31.700 -0.081 0.000 0.786 317 D N -0.871 119.489 120.400 -0.067 0.000 2.106 317 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 317 D C 2.081 178.498 176.300 0.194 0.000 0.997 317 D CA 1.147 55.121 54.000 -0.043 0.000 0.834 317 D CB -0.495 40.403 40.800 0.164 0.000 0.956 317 D HN 0.097 nan 8.370 nan 0.000 0.448 318 R N 0.459 121.054 120.500 0.158 0.000 2.066 318 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 318 R C 2.285 178.701 176.300 0.193 0.000 1.131 318 R CA 0.980 57.179 56.100 0.164 0.000 0.955 318 R CB -0.381 29.990 30.300 0.118 0.000 0.851 318 R HN 0.184 nan 8.270 nan 0.000 0.432 319 I N 1.014 121.685 120.570 0.169 0.000 2.151 319 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 319 I C 2.558 178.786 176.117 0.185 0.000 1.080 319 I CA 1.719 63.136 61.300 0.195 0.000 1.339 319 I CB -0.315 37.727 38.000 0.070 0.000 1.039 319 I HN 0.332 nan 8.210 nan 0.000 0.409 320 A N -0.008 122.913 122.820 0.168 0.000 1.968 320 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 320 A C 2.319 180.178 177.584 0.459 0.000 1.169 320 A CA 1.198 53.405 52.037 0.284 0.000 0.638 320 A CB -0.495 18.655 19.000 0.251 0.000 0.812 320 A HN 0.346 nan 8.150 nan 0.000 0.446 321 M N -0.599 119.272 119.600 0.451 0.000 2.117 321 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 321 M C 2.058 178.531 176.300 0.289 0.000 1.065 321 M CA 1.272 56.791 55.300 0.365 0.000 1.114 321 M CB -0.542 32.227 32.600 0.282 0.000 1.361 321 M HN 0.366 nan 8.290 nan 0.000 0.408 322 L N 0.176 121.560 121.223 0.268 0.000 1.970 322 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 322 L C 2.636 179.718 176.870 0.353 0.000 1.071 322 L CA 1.609 56.617 54.840 0.280 0.000 0.751 322 L CB -0.768 41.450 42.059 0.265 0.000 0.889 322 L HN 0.287 nan 8.230 nan 0.000 0.432 323 K N -0.472 120.077 120.400 0.249 0.000 2.059 323 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 323 K C 1.879 178.434 176.600 -0.075 0.000 1.050 323 K CA 2.097 58.362 56.287 -0.037 0.000 0.927 323 K CB -0.189 32.059 32.500 -0.420 0.000 0.714 323 K HN 0.227 nan 8.250 nan 0.000 0.447 324 Y N -0.746 119.720 120.300 0.277 0.000 2.462 324 Y HA 0.259 4.809 4.550 -0.000 0.000 0.261 324 Y C 1.097 177.127 175.900 0.215 0.000 1.146 324 Y CA 0.273 58.524 58.100 0.252 0.000 1.283 324 Y CB 0.774 39.415 38.460 0.303 0.000 1.090 324 Y HN 0.321 nan 8.280 nan 0.000 0.526 325 G N 1.568 110.557 108.800 0.314 0.000 2.295 325 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.287 325 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.287 325 G C -0.067 174.969 174.900 0.225 0.000 1.055 325 G CA 0.008 45.243 45.100 0.225 0.000 0.922 325 G HN 0.342 nan 8.290 nan 0.000 0.503 326 I N 0.622 121.353 120.570 0.269 0.000 2.496 326 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 326 I C 1.729 177.890 176.117 0.073 0.000 1.080 326 I CA -0.196 61.235 61.300 0.218 0.000 1.404 326 I CB 0.971 39.123 38.000 0.254 0.000 1.403 326 I HN 0.401 nan 8.210 nan 0.000 0.539 327 E N 4.172 124.373 120.200 0.002 0.000 2.442 327 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 327 E C -0.320 176.131 176.600 -0.248 0.000 1.030 327 E CA 0.437 56.788 56.400 -0.081 0.000 0.869 327 E CB 0.384 30.063 29.700 -0.035 0.000 0.857 327 E HN 0.545 nan 8.360 nan 0.000 0.505 328 D N 0.408 120.538 120.400 -0.450 0.000 2.591 328 D HA 0.119 4.759 4.640 -0.000 0.000 0.222 328 D C 0.403 176.383 176.300 -0.534 0.000 1.360 328 D CA -0.479 53.162 54.000 -0.599 0.000 0.967 328 D CB 1.004 41.113 40.800 -1.151 0.000 1.456 328 D HN 0.026 nan 8.370 nan 0.000 0.588 329 I N 3.375 123.800 120.570 -0.241 0.000 2.399 329 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 329 I C 1.772 177.875 176.117 -0.024 0.000 1.146 329 I CA 1.213 62.473 61.300 -0.066 0.000 1.412 329 I CB 0.251 38.334 38.000 0.138 0.000 1.076 329 I HN 0.282 nan 8.210 nan 0.000 0.432 330 R N -0.763 119.704 120.500 -0.056 0.000 2.280 330 R HA -0.117 4.223 4.340 -0.000 0.000 0.207 330 R C 1.718 178.056 176.300 0.064 0.000 1.043 330 R CA 0.544 56.715 56.100 0.118 0.000 1.006 330 R CB -0.146 30.224 30.300 0.117 0.000 0.885 330 R HN 0.382 nan 8.270 nan 0.000 0.467 331 Y N -0.589 119.437 120.300 -0.456 0.000 2.373 331 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 331 Y C 1.590 176.868 175.900 -1.038 0.000 1.129 331 Y CA 0.201 57.813 58.100 -0.813 0.000 1.226 331 Y CB -0.373 37.445 38.460 -1.069 0.000 1.000 331 Y HN -0.044 nan 8.280 nan 0.000 0.549 332 F N -2.026 117.635 119.950 -0.482 0.000 2.216 332 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 332 F C 1.414 176.899 175.800 -0.525 0.000 1.085 332 F CA 1.131 58.820 58.000 -0.517 0.000 1.326 332 F CB -1.138 37.437 39.000 -0.708 0.000 1.027 332 F HN 0.040 nan 8.300 nan 0.000 0.497 333 Y N -2.449 117.973 120.300 0.202 0.000 2.531 333 Y HA 0.174 4.724 4.550 -0.000 0.000 0.249 333 Y C 1.822 177.779 175.900 0.095 0.000 1.168 333 Y CA 0.030 58.216 58.100 0.142 0.000 1.226 333 Y CB -0.098 38.430 38.460 0.113 0.000 1.177 333 Y HN -0.172 nan 8.280 nan 0.000 0.527 334 T N -0.727 113.900 114.554 0.122 0.000 3.040 334 T HA -0.023 4.327 4.350 -0.000 0.000 0.252 334 T C 0.542 175.262 174.700 0.034 0.000 1.064 334 T CA 0.354 62.494 62.100 0.068 0.000 1.110 334 T CB -0.118 68.760 68.868 0.018 0.000 0.921 334 T HN 0.307 nan 8.240 nan 0.000 0.480 335 N N 2.720 121.439 118.700 0.031 0.000 2.740 335 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 335 N C -0.806 174.733 175.510 0.049 0.000 1.062 335 N CA 0.465 53.567 53.050 0.087 0.000 0.704 335 N CB -1.135 37.420 38.487 0.114 0.000 0.968 335 N HN 0.478 nan 8.380 nan 0.000 0.547 336 D N 0.823 121.218 120.400 -0.008 0.000 2.417 336 D HA 0.114 4.754 4.640 -0.000 0.000 0.250 336 D C 1.691 178.027 176.300 0.060 0.000 1.166 336 D CA 0.012 54.003 54.000 -0.016 0.000 0.881 336 D CB 1.211 41.940 40.800 -0.119 0.000 1.164 336 D HN 0.128 nan 8.370 nan 0.000 0.467 337 V N 2.879 122.819 119.914 0.043 0.000 2.759 337 V HA -0.105 4.014 4.120 -0.000 0.000 0.256 337 V C 2.093 178.208 176.094 0.036 0.000 1.080 337 V CA 0.989 63.318 62.300 0.049 0.000 1.101 337 V CB -0.508 31.332 31.823 0.029 0.000 0.698 337 V HN 0.419 nan 8.190 nan 0.000 0.477 338 R N -0.858 119.654 120.500 0.021 0.000 2.189 338 R HA 0.055 4.395 4.340 -0.000 0.000 0.223 338 R C 1.954 178.270 176.300 0.026 0.000 1.092 338 R CA 1.746 57.846 56.100 0.001 0.000 0.989 338 R CB -0.323 29.966 30.300 -0.017 0.000 0.876 338 R HN 0.676 nan 8.270 nan 0.000 0.457 339 F N 0.401 120.301 119.950 -0.083 0.000 2.220 339 F HA 0.054 4.581 4.527 -0.000 0.000 0.290 339 F C 1.692 177.542 175.800 0.083 0.000 1.080 339 F CA 0.850 58.831 58.000 -0.032 0.000 1.318 339 F CB -0.048 38.886 39.000 -0.110 0.000 1.063 339 F HN -0.169 nan 8.300 nan 0.000 0.498 340 L N 0.339 121.653 121.223 0.151 0.000 2.046 340 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 340 L C 1.997 178.888 176.870 0.035 0.000 1.077 340 L CA 1.609 56.500 54.840 0.085 0.000 0.747 340 L CB -0.716 41.424 42.059 0.134 0.000 0.896 340 L HN 0.184 nan 8.230 nan 0.000 0.432 341 E N -0.288 119.904 120.200 -0.014 0.000 2.511 341 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 341 E C 1.696 178.206 176.600 -0.150 0.000 1.066 341 E CA 0.140 56.508 56.400 -0.053 0.000 0.871 341 E CB 0.083 29.760 29.700 -0.040 0.000 0.863 341 E HN 0.572 nan 8.360 nan 0.000 0.520 342 Q N -0.573 119.051 119.800 -0.295 0.000 2.482 342 Q HA -0.006 4.334 4.340 -0.000 0.000 0.209 342 Q C 0.164 175.691 176.000 -0.790 0.000 0.961 342 Q CA 0.519 55.974 55.803 -0.581 0.000 0.945 342 Q CB 0.242 28.469 28.738 -0.852 0.000 1.012 342 Q HN 0.264 nan 8.270 nan 0.000 0.515 343 F N -0.557 119.236 119.950 -0.261 0.000 2.908 343 F HA 0.274 4.801 4.527 -0.000 0.000 0.328 343 F C 1.050 176.762 175.800 -0.146 0.000 1.211 343 F CA -0.369 57.482 58.000 -0.248 0.000 1.291 343 F CB 0.584 39.384 39.000 -0.333 0.000 0.962 343 F HN -0.160 nan 8.300 nan 0.000 0.505 344 K N 0.755 121.135 120.400 -0.033 0.000 2.217 344 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 344 K C 1.065 177.659 176.600 -0.011 0.000 1.051 344 K CA 0.647 56.923 56.287 -0.019 0.000 0.952 344 K CB 0.171 32.647 32.500 -0.040 0.000 0.736 344 K HN 0.285 nan 8.250 nan 0.000 0.453 345 A N 0.831 123.640 122.820 -0.019 0.000 2.299 345 A HA 0.470 4.790 4.320 -0.000 0.000 0.332 345 A C -0.011 177.578 177.584 0.008 0.000 1.131 345 A CA -0.855 51.173 52.037 -0.014 0.000 0.844 345 A CB 0.841 19.822 19.000 -0.032 0.000 1.251 345 A HN 0.011 nan 8.150 nan 0.000 0.486 346 V N -0.932 118.986 119.914 0.007 0.000 3.319 346 V HA 0.526 4.646 4.120 -0.000 0.000 0.303 346 V C -0.122 175.985 176.094 0.021 0.000 1.094 346 V CA -0.167 62.142 62.300 0.014 0.000 1.106 346 V CB 0.427 32.254 31.823 0.005 0.000 1.099 346 V HN 0.905 nan 8.190 nan 0.000 0.476 347 E N 0.726 120.940 120.200 0.024 0.000 2.378 347 E HA 0.610 4.960 4.350 -0.000 0.000 0.265 347 E C -1.575 175.030 176.600 0.009 0.000 0.932 347 E CA -0.634 55.782 56.400 0.027 0.000 0.795 347 E CB 2.064 31.792 29.700 0.046 0.000 1.296 347 E HN 1.028 nan 8.360 nan 0.000 0.438 348 D N -1.248 119.155 120.400 0.006 0.000 2.636 348 D HA 0.271 4.911 4.640 -0.000 0.000 0.275 348 D C 0.123 176.419 176.300 -0.007 0.000 1.130 348 D CA -0.840 53.157 54.000 -0.004 0.000 1.031 348 D CB 0.621 41.419 40.800 -0.003 0.000 1.451 348 D HN 0.159 nan 8.370 nan 0.000 0.505 349 R N -0.113 120.380 120.500 -0.011 0.000 2.397 349 R HA 0.220 4.560 4.340 -0.000 0.000 0.213 349 R C 1.396 177.697 176.300 0.003 0.000 1.102 349 R CA 0.976 57.071 56.100 -0.009 0.000 1.040 349 R CB -0.971 29.322 30.300 -0.011 0.000 0.844 349 R HN 0.646 nan 8.270 nan 0.000 0.478 350 G N 0.657 109.461 108.800 0.006 0.000 2.591 350 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.298 350 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.298 350 G C -0.134 174.770 174.900 0.008 0.000 1.195 350 G CA 0.532 45.639 45.100 0.011 0.000 0.989 350 G HN 0.406 nan 8.290 nan 0.000 0.551 351 E N 0.000 120.206 120.200 0.010 0.000 2.725 351 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 351 E CA 0.000 56.403 56.400 0.006 0.000 0.976 351 E CB 0.000 29.703 29.700 0.004 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440