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 3nwf_1_C DATA FIRST_RESID 102 DATA SEQUENCE RDIKAENTDA NFYVcPPPTG ATVVQFEQPR RcPTRPEGQN YTEGIAVVFK DATA SEQUENCE ENIAPYKFKA TMYYKDVTVS QVWFGHRYSQ FMGIFEDRAP VPFEEVIDKI DATA SEQUENCE NAKGVcRSTA KYVRNNLETT AFHRDDHETD MELKPANAAT RTSRGWHTTD DATA SEQUENCE LKYNPSRVEX XXXYGTTVNc IVEEVDARSV YPYDEFVLAT GDFVYMSPFY DATA SEQUENCE GYREGSHTEH TSYAADRFKQ VDGFYARDLT TKARATAPTT RNLLTTPKFT DATA SEQUENCE VAWDWVPKRP SVcTMTKWQE VDEMLRSEYG GSFRFSSDAI STTFTTNLTE DATA SEQUENCE YPLSRVDLGD cIGKDARDAM DRIFARRYNA THIKVGQPQY YLANGGFLIA DATA SEQUENCE YQPLLSNTLA ELYVREHLRE QSRKXXXXXX XXXXXXXXXX VERIKTTSSI DATA SEQUENCE EFARLQFTYN HIQRHVNDML GRVAIAWcEL QNHELTLWNE ARKLNPNAIA DATA SEQUENCE SVTVGRRVSA RMLGDVMAVS TcVPVAADNV IVQNSMRISS RPGAcYSRPL DATA SEQUENCE VSFRYEDQGP LVEGQLGENN ELRLTRDAIE PcTVGHRRYF TFGGGYVYFE DATA SEQUENCE EYAYSHQLSR ADITTVSTFI DLNITMLEDH EFVPLEVYTR HEIKDSGLLD DATA SEQUENCE YTEVQRRNQL HDLRFADIDT VIH 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 102 R HA 0.000 nan 4.340 nan 0.000 0.208 102 R C 0.000 176.264 176.300 -0.060 0.000 0.893 102 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 102 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 103 D N 1.515 121.885 120.400 -0.051 0.000 2.317 103 D HA 0.551 5.224 4.640 0.054 0.000 0.234 103 D C -0.129 176.129 176.300 -0.069 0.000 1.112 103 D CA -0.308 53.657 54.000 -0.059 0.000 0.840 103 D CB 1.141 41.919 40.800 -0.037 0.000 1.078 103 D HN 0.509 nan 8.370 nan 0.000 0.486 104 I N 2.746 123.247 120.570 -0.115 0.000 2.428 104 I HA 0.282 4.484 4.170 0.054 0.000 0.289 104 I C 0.517 176.620 176.117 -0.023 0.000 1.019 104 I CA -0.083 61.134 61.300 -0.138 0.000 1.351 104 I CB 0.598 38.396 38.000 -0.336 0.000 1.412 104 I HN 0.134 nan 8.210 nan 0.000 0.513 105 K N 3.508 123.948 120.400 0.066 0.000 2.509 105 K HA 0.775 5.127 4.320 0.054 0.000 0.266 105 K C -0.956 175.848 176.600 0.340 0.000 0.987 105 K CA -1.239 55.156 56.287 0.180 0.000 0.868 105 K CB 1.985 34.541 32.500 0.094 0.000 1.421 105 K HN 0.591 nan 8.250 nan 0.000 0.444 106 A N 1.513 124.569 122.820 0.394 0.000 2.537 106 A HA -0.058 4.294 4.320 0.054 0.000 0.260 106 A C 1.019 178.737 177.584 0.225 0.000 1.082 106 A CA 0.479 52.729 52.037 0.355 0.000 0.765 106 A CB -0.247 18.717 19.000 -0.060 0.000 1.019 106 A HN 0.920 nan 8.150 nan 0.000 0.507 107 E N 2.802 123.163 120.200 0.267 0.000 2.285 107 E HA -0.094 4.288 4.350 0.054 0.000 0.194 107 E C -0.240 176.435 176.600 0.126 0.000 0.997 107 E CA 0.622 57.130 56.400 0.179 0.000 0.845 107 E CB -0.035 29.785 29.700 0.201 0.000 0.782 107 E HN 0.821 nan 8.360 nan 0.000 0.491 108 N N 1.016 119.788 118.700 0.120 0.000 2.518 108 N HA 0.107 4.880 4.740 0.054 0.000 0.254 108 N C -0.636 174.877 175.510 0.005 0.000 0.979 108 N CA -0.145 52.936 53.050 0.053 0.000 0.930 108 N CB 1.874 40.384 38.487 0.040 0.000 1.152 108 N HN -0.087 nan 8.380 nan 0.000 0.505 109 T N -1.388 113.167 114.554 0.001 0.000 3.069 109 T HA -0.037 4.345 4.350 0.054 0.000 0.252 109 T C 0.391 175.072 174.700 -0.031 0.000 1.053 109 T CA 0.005 62.096 62.100 -0.014 0.000 0.964 109 T CB -0.176 68.694 68.868 0.003 0.000 1.005 109 T HN 0.521 nan 8.240 nan 0.000 0.532 110 D N 1.709 122.087 120.400 -0.037 0.000 3.008 110 D HA 0.514 5.187 4.640 0.054 0.000 0.242 110 D C 0.401 176.662 176.300 -0.065 0.000 1.222 110 D CA -0.428 53.548 54.000 -0.040 0.000 0.883 110 D CB -0.296 40.487 40.800 -0.029 0.000 1.110 110 D HN 0.386 nan 8.370 nan 0.000 0.455 111 A N 0.102 122.868 122.820 -0.089 0.000 3.613 111 A HA 0.736 5.088 4.320 0.054 0.000 0.276 111 A C -1.011 176.495 177.584 -0.131 0.000 1.115 111 A CA -0.862 51.096 52.037 -0.131 0.000 0.652 111 A CB 1.297 20.162 19.000 -0.225 0.000 1.498 111 A HN 0.174 nan 8.150 nan 0.000 0.710 112 N N -1.349 117.221 118.700 -0.216 0.000 2.815 112 N HA 0.505 5.278 4.740 0.054 0.000 0.253 112 N C -2.213 173.102 175.510 -0.325 0.000 1.202 112 N CA -0.163 52.776 53.050 -0.185 0.000 0.925 112 N CB 1.428 39.850 38.487 -0.108 0.000 1.622 112 N HN 0.364 nan 8.380 nan 0.000 0.497 113 F N 1.322 121.126 119.950 -0.243 0.000 2.507 113 F HA 0.566 5.125 4.527 0.054 0.000 0.327 113 F C -0.372 175.215 175.800 -0.354 0.000 1.068 113 F CA -0.292 57.589 58.000 -0.200 0.000 0.965 113 F CB 1.128 39.969 39.000 -0.265 0.000 1.192 113 F HN 0.310 nan 8.300 nan 0.000 0.476 114 Y N 0.279 120.604 120.300 0.042 0.000 2.477 114 Y HA 0.624 5.207 4.550 0.054 0.000 0.347 114 Y C -0.852 175.034 175.900 -0.023 0.000 0.981 114 Y CA -1.241 56.859 58.100 0.001 0.000 1.033 114 Y CB 2.085 40.549 38.460 0.006 0.000 1.245 114 Y HN 0.167 nan 8.280 nan 0.000 0.455 115 V N 2.513 122.503 119.914 0.128 0.000 2.334 115 V HA 0.275 4.428 4.120 0.054 0.000 0.281 115 V C -0.779 175.414 176.094 0.166 0.000 1.016 115 V CA -0.798 61.569 62.300 0.111 0.000 0.832 115 V CB 0.739 32.639 31.823 0.127 0.000 0.999 115 V HN 0.866 nan 8.190 nan 0.000 0.439 116 c N 7.473 126.156 118.600 0.139 0.000 2.239 116 c HA 0.502 5.104 4.570 0.054 0.000 0.323 116 c C -1.988 172.163 174.090 0.102 0.000 1.205 116 c CA -1.337 55.062 56.329 0.116 0.000 1.584 116 c CB 0.283 42.847 42.510 0.090 0.000 2.201 116 c HN 0.639 nan 8.230 nan 0.000 0.475 117 P HA 0.274 nan 4.420 nan 0.000 0.275 117 P C -2.553 174.785 177.300 0.063 0.000 1.227 117 P CA -1.120 62.029 63.100 0.082 0.000 0.781 117 P CB -0.112 31.633 31.700 0.074 0.000 0.906 118 P HA 0.026 nan 4.420 nan 0.000 0.264 118 P C -2.186 175.136 177.300 0.036 0.000 1.183 118 P CA -0.554 62.572 63.100 0.044 0.000 0.763 118 P CB -0.932 30.792 31.700 0.041 0.000 0.807 119 P HA -0.033 nan 4.420 nan 0.000 0.269 119 P C 1.065 178.376 177.300 0.019 0.000 1.252 119 P CA 0.233 63.348 63.100 0.024 0.000 0.780 119 P CB 0.501 32.213 31.700 0.019 0.000 0.829 120 T N 2.275 116.840 114.554 0.019 0.000 2.699 120 T HA -0.121 4.262 4.350 0.054 0.000 0.268 120 T C 1.384 176.091 174.700 0.011 0.000 1.036 120 T CA 2.322 64.431 62.100 0.015 0.000 1.147 120 T CB -0.873 68.004 68.868 0.014 0.000 0.862 120 T HN 0.645 nan 8.240 nan 0.000 0.446 121 G N -0.655 108.151 108.800 0.009 0.000 2.192 121 G HA2 -0.018 3.975 3.960 0.054 0.000 0.193 121 G HA3 -0.018 3.975 3.960 0.054 0.000 0.193 121 G C 1.176 176.079 174.900 0.005 0.000 0.999 121 G CA 0.622 45.725 45.100 0.006 0.000 0.659 121 G HN 1.037 nan 8.290 nan 0.000 0.503 122 A N -0.272 122.552 122.820 0.008 0.000 1.933 122 A HA 0.346 4.698 4.320 0.054 0.000 0.218 122 A C 1.424 179.013 177.584 0.007 0.000 1.175 122 A CA 2.315 54.357 52.037 0.007 0.000 0.628 122 A CB -0.190 18.815 19.000 0.009 0.000 0.814 122 A HN 0.881 nan 8.150 nan 0.000 0.444 123 T N 0.313 114.872 114.554 0.008 0.000 2.756 123 T HA 0.544 4.927 4.350 0.054 0.000 0.290 123 T C -0.936 173.767 174.700 0.006 0.000 0.985 123 T CA -0.264 61.842 62.100 0.008 0.000 0.955 123 T CB 1.416 70.290 68.868 0.011 0.000 0.930 123 T HN -0.026 nan 8.240 nan 0.000 0.451 124 V N 4.729 124.646 119.914 0.004 0.000 2.577 124 V HA 0.614 4.766 4.120 0.054 0.000 0.303 124 V C 0.153 176.249 176.094 0.003 0.000 1.042 124 V CA -0.755 61.545 62.300 -0.000 0.000 0.872 124 V CB 1.786 33.606 31.823 -0.004 0.000 0.998 124 V HN 0.816 nan 8.190 nan 0.000 0.423 125 V N 3.004 122.919 119.914 0.002 0.000 3.302 125 V HA 0.887 5.039 4.120 0.054 0.000 0.304 125 V C -0.694 175.406 176.094 0.009 0.000 1.209 125 V CA -0.589 61.721 62.300 0.017 0.000 1.032 125 V CB 1.858 33.702 31.823 0.035 0.000 1.219 125 V HN 1.016 nan 8.190 nan 0.000 0.469 126 Q N -0.447 119.382 119.800 0.049 0.000 2.534 126 Q HA 0.513 4.886 4.340 0.054 0.000 0.290 126 Q C -1.831 174.304 176.000 0.224 0.000 0.991 126 Q CA -0.814 55.024 55.803 0.058 0.000 0.783 126 Q CB 2.187 30.951 28.738 0.044 0.000 1.470 126 Q HN 0.696 nan 8.270 nan 0.000 0.406 127 F N 1.040 120.982 119.950 -0.014 0.000 2.396 127 F HA 0.225 4.785 4.527 0.055 0.000 0.343 127 F C 0.887 176.673 175.800 -0.023 0.000 1.104 127 F CA -0.774 57.211 58.000 -0.025 0.000 1.161 127 F CB 1.435 40.427 39.000 -0.012 0.000 1.146 127 F HN 0.629 nan 8.300 nan 0.000 0.522 128 E N 3.501 123.743 120.200 0.070 0.000 2.384 128 E HA -0.012 4.370 4.350 0.054 0.000 0.266 128 E C -0.441 176.168 176.600 0.015 0.000 1.012 128 E CA -0.677 55.730 56.400 0.011 0.000 0.901 128 E CB 0.767 30.435 29.700 -0.052 0.000 0.967 128 E HN 0.478 nan 8.360 nan 0.000 0.435 129 Q N 3.107 122.925 119.800 0.030 0.000 2.317 129 Q HA 0.298 4.671 4.340 0.054 0.000 0.229 129 Q C -2.147 173.860 176.000 0.011 0.000 0.984 129 Q CA -2.024 53.798 55.803 0.032 0.000 0.911 129 Q CB -0.134 28.625 28.738 0.035 0.000 1.217 129 Q HN 0.447 nan 8.270 nan 0.000 0.501 130 P HA -0.023 nan 4.420 nan 0.000 0.262 130 P C -0.465 176.844 177.300 0.016 0.000 1.182 130 P CA 0.532 63.641 63.100 0.015 0.000 0.761 130 P CB 0.424 32.140 31.700 0.026 0.000 0.795 131 R N 2.507 123.016 120.500 0.015 0.000 2.490 131 R HA 0.275 4.647 4.340 0.054 0.000 0.278 131 R C 0.660 176.975 176.300 0.026 0.000 1.069 131 R CA -0.728 55.383 56.100 0.020 0.000 1.080 131 R CB 0.605 30.919 30.300 0.023 0.000 1.030 131 R HN 0.447 nan 8.270 nan 0.000 0.491 132 R N 1.708 122.222 120.500 0.024 0.000 2.449 132 R HA 0.032 4.405 4.340 0.054 0.000 0.296 132 R C -0.709 175.608 176.300 0.028 0.000 1.047 132 R CA -0.114 56.000 56.100 0.025 0.000 1.018 132 R CB 0.302 30.614 30.300 0.020 0.000 0.962 132 R HN 0.576 nan 8.270 nan 0.000 0.428 133 c N 6.726 125.345 118.600 0.031 0.000 2.536 133 c HA 0.345 4.947 4.570 0.054 0.000 0.396 133 c C -1.729 172.377 174.090 0.027 0.000 1.279 133 c CA -1.182 55.167 56.329 0.033 0.000 2.148 133 c CB 0.361 42.891 42.510 0.033 0.000 2.584 133 c HN 0.731 nan 8.230 nan 0.000 0.579 134 P HA 0.251 nan 4.420 nan 0.000 0.269 134 P C -0.281 177.028 177.300 0.014 0.000 1.215 134 P CA 0.117 63.228 63.100 0.019 0.000 0.780 134 P CB 0.351 32.063 31.700 0.019 0.000 0.898 135 T N -0.817 113.742 114.554 0.009 0.000 2.859 135 T HA 0.451 4.833 4.350 0.054 0.000 0.281 135 T C 0.173 174.873 174.700 -0.000 0.000 1.005 135 T CA -1.145 60.958 62.100 0.005 0.000 1.025 135 T CB 0.914 69.785 68.868 0.005 0.000 0.977 135 T HN 0.183 nan 8.240 nan 0.000 0.458 136 R N 2.697 123.195 120.500 -0.004 0.000 2.583 136 R HA 0.181 4.554 4.340 0.054 0.000 0.274 136 R C -1.737 174.556 176.300 -0.011 0.000 0.998 136 R CA -0.916 55.177 56.100 -0.011 0.000 1.081 136 R CB -0.057 30.235 30.300 -0.013 0.000 0.940 136 R HN 0.598 nan 8.270 nan 0.000 0.413 137 P HA 0.046 nan 4.420 nan 0.000 0.272 137 P C -0.507 176.781 177.300 -0.019 0.000 1.223 137 P CA -0.021 63.070 63.100 -0.014 0.000 0.784 137 P CB 0.402 32.091 31.700 -0.018 0.000 0.923 138 E N 1.570 121.760 120.200 -0.016 0.000 2.415 138 E HA 0.298 4.681 4.350 0.054 0.000 0.263 138 E C 1.030 177.606 176.600 -0.041 0.000 0.995 138 E CA 0.041 56.428 56.400 -0.023 0.000 0.915 138 E CB -0.568 29.121 29.700 -0.017 0.000 0.951 138 E HN 0.681 nan 8.360 nan 0.000 0.449 139 G N 2.020 110.795 108.800 -0.042 0.000 2.307 139 G HA2 0.306 4.298 3.960 0.054 0.000 0.271 139 G HA3 0.306 4.298 3.960 0.054 0.000 0.271 139 G C 0.392 175.226 174.900 -0.110 0.000 1.191 139 G CA 0.075 45.142 45.100 -0.056 0.000 1.024 139 G HN 0.774 nan 8.290 nan 0.000 0.441 140 Q N 2.124 121.820 119.800 -0.173 0.000 2.283 140 Q HA -0.019 4.354 4.340 0.054 0.000 0.301 140 Q C 0.080 175.772 176.000 -0.512 0.000 1.063 140 Q CA 0.372 55.961 55.803 -0.357 0.000 0.952 140 Q CB 0.311 28.767 28.738 -0.469 0.000 1.166 140 Q HN 0.563 nan 8.270 nan 0.000 0.381 141 N N 3.876 122.303 118.700 -0.455 0.000 2.426 141 N HA 0.223 4.996 4.740 0.054 0.000 0.275 141 N C -1.341 173.886 175.510 -0.471 0.000 1.019 141 N CA -0.068 52.778 53.050 -0.340 0.000 0.941 141 N CB 0.753 39.154 38.487 -0.143 0.000 1.123 141 N HN 0.479 nan 8.380 nan 0.000 0.486 142 Y N -0.159 120.126 120.300 -0.025 0.000 2.393 142 Y HA 0.301 4.883 4.550 0.054 0.000 0.341 142 Y C 0.640 176.532 175.900 -0.014 0.000 0.988 142 Y CA -0.796 57.286 58.100 -0.030 0.000 1.078 142 Y CB 1.661 40.100 38.460 -0.035 0.000 1.203 142 Y HN 0.226 nan 8.280 nan 0.000 0.453 143 T N 3.541 118.175 114.554 0.133 0.000 2.733 143 T HA 0.210 4.593 4.350 0.054 0.000 0.294 143 T C -0.291 174.485 174.700 0.126 0.000 0.956 143 T CA -0.852 61.305 62.100 0.096 0.000 0.987 143 T CB 0.110 69.021 68.868 0.073 0.000 0.920 143 T HN 0.520 nan 8.240 nan 0.000 0.470 144 E N 1.641 121.877 120.200 0.060 0.000 2.383 144 E HA 0.523 4.906 4.350 0.054 0.000 0.264 144 E C 0.508 177.079 176.600 -0.048 0.000 1.050 144 E CA -0.422 55.970 56.400 -0.013 0.000 0.896 144 E CB 0.850 30.470 29.700 -0.132 0.000 0.982 144 E HN 0.808 nan 8.360 nan 0.000 0.424 145 G N 1.167 109.926 108.800 -0.069 0.000 2.387 145 G HA2 0.340 4.333 3.960 0.054 0.000 0.294 145 G HA3 0.340 4.333 3.960 0.054 0.000 0.294 145 G C -1.244 173.568 174.900 -0.146 0.000 1.509 145 G CA -0.974 43.946 45.100 -0.300 0.000 0.806 145 G HN 0.369 nan 8.290 nan 0.000 0.546 146 I N 0.631 121.034 120.570 -0.278 0.000 2.428 146 I HA 0.687 4.890 4.170 0.054 0.000 0.296 146 I C 0.626 176.755 176.117 0.019 0.000 0.985 146 I CA -0.637 60.632 61.300 -0.052 0.000 1.260 146 I CB 1.731 39.717 38.000 -0.025 0.000 1.389 146 I HN 0.806 nan 8.210 nan 0.000 0.484 147 A N 5.235 128.157 122.820 0.170 0.000 2.569 147 A HA 0.919 5.272 4.320 0.054 0.000 0.290 147 A C -1.299 176.344 177.584 0.097 0.000 1.136 147 A CA -0.551 51.622 52.037 0.225 0.000 0.710 147 A CB 2.020 21.222 19.000 0.336 0.000 1.303 147 A HN 0.401 nan 8.150 nan 0.000 0.413 148 V N 0.146 120.117 119.914 0.094 0.000 2.808 148 V HA 0.530 4.682 4.120 0.054 0.000 0.308 148 V C -0.914 175.198 176.094 0.031 0.000 1.099 148 V CA -0.578 61.735 62.300 0.023 0.000 0.920 148 V CB 1.899 33.760 31.823 0.062 0.000 1.014 148 V HN 0.756 nan 8.190 nan 0.000 0.425 149 V N 4.354 124.208 119.914 -0.101 0.000 2.357 149 V HA 0.535 4.688 4.120 0.054 0.000 0.284 149 V C -0.737 175.392 176.094 0.058 0.000 1.018 149 V CA -0.407 61.895 62.300 0.002 0.000 0.841 149 V CB 1.124 32.907 31.823 -0.066 0.000 0.991 149 V HN 0.635 nan 8.190 nan 0.000 0.437 150 F N 4.263 124.306 119.950 0.156 0.000 2.404 150 F HA 0.623 5.182 4.527 0.054 0.000 0.339 150 F C 0.605 176.493 175.800 0.147 0.000 1.105 150 F CA -0.647 57.449 58.000 0.159 0.000 1.087 150 F CB 1.477 40.524 39.000 0.079 0.000 1.143 150 F HN 0.481 nan 8.300 nan 0.000 0.491 151 K N 0.788 121.331 120.400 0.239 0.000 2.280 151 K HA 0.449 4.801 4.320 0.054 0.000 0.234 151 K C -0.642 175.930 176.600 -0.046 0.000 1.028 151 K CA -1.004 55.280 56.287 -0.005 0.000 0.882 151 K CB 1.297 33.700 32.500 -0.163 0.000 1.194 151 K HN 0.616 nan 8.250 nan 0.000 0.458 152 E N 1.448 121.551 120.200 -0.161 0.000 2.366 152 E HA -0.070 4.313 4.350 0.054 0.000 0.266 152 E C -0.685 175.871 176.600 -0.073 0.000 1.015 152 E CA -0.356 55.971 56.400 -0.123 0.000 0.906 152 E CB 0.491 30.088 29.700 -0.171 0.000 0.979 152 E HN 0.479 nan 8.360 nan 0.000 0.443 153 N N 5.215 123.903 118.700 -0.020 0.000 2.406 153 N HA -0.020 4.753 4.740 0.054 0.000 0.265 153 N C 0.589 176.108 175.510 0.016 0.000 1.203 153 N CA 0.039 53.103 53.050 0.023 0.000 0.945 153 N CB 0.194 38.728 38.487 0.079 0.000 1.165 153 N HN 0.632 nan 8.380 nan 0.000 0.485 154 I N 0.501 121.069 120.570 -0.002 0.000 3.883 154 I HA 0.403 4.606 4.170 0.054 0.000 0.326 154 I C 0.521 176.657 176.117 0.031 0.000 1.283 154 I CA -0.524 60.774 61.300 -0.004 0.000 1.161 154 I CB 0.200 38.178 38.000 -0.037 0.000 1.012 154 I HN 0.267 nan 8.210 nan 0.000 0.421 155 A N 3.121 125.975 122.820 0.056 0.000 2.366 155 A HA 0.629 4.981 4.320 0.054 0.000 0.272 155 A C -2.387 175.282 177.584 0.142 0.000 1.135 155 A CA -1.160 50.922 52.037 0.075 0.000 0.804 155 A CB -0.468 18.573 19.000 0.069 0.000 1.064 155 A HN 0.185 nan 8.150 nan 0.000 0.499 156 P HA 0.171 nan 4.420 nan 0.000 0.277 156 P C -0.695 176.783 177.300 0.296 0.000 1.240 156 P CA -0.281 62.966 63.100 0.244 0.000 0.798 156 P CB 0.254 32.041 31.700 0.146 0.000 0.979 157 Y N 1.257 121.770 120.300 0.355 0.000 2.729 157 Y HA 0.286 4.869 4.550 0.055 0.000 0.331 157 Y C 0.273 176.283 175.900 0.184 0.000 1.208 157 Y CA 0.121 58.342 58.100 0.201 0.000 1.521 157 Y CB -0.777 37.709 38.460 0.045 0.000 1.233 157 Y HN 0.385 nan 8.280 nan 0.000 0.539 158 K N 8.164 128.333 120.400 -0.385 0.000 2.307 158 K HA 0.655 5.008 4.320 0.054 0.000 0.263 158 K C -1.476 174.803 176.600 -0.535 0.000 0.973 158 K CA -0.098 55.938 56.287 -0.418 0.000 0.846 158 K CB 0.412 32.790 32.500 -0.203 0.000 1.100 158 K HN 0.775 nan 8.250 nan 0.000 0.438 159 F N -0.546 118.995 119.950 -0.683 0.000 2.764 159 F HA 0.780 5.341 4.527 0.057 0.000 0.347 159 F C -0.385 175.252 175.800 -0.272 0.000 1.151 159 F CA -1.380 56.338 58.000 -0.470 0.000 1.021 159 F CB 1.471 40.162 39.000 -0.515 0.000 1.438 159 F HN 0.156 nan 8.300 nan 0.000 0.516 160 K N 1.124 121.510 120.400 -0.023 0.000 2.207 160 K HA 0.819 5.172 4.320 0.054 0.000 0.255 160 K C -1.015 175.628 176.600 0.072 0.000 0.941 160 K CA -0.735 55.508 56.287 -0.073 0.000 0.825 160 K CB 1.899 34.417 32.500 0.030 0.000 1.119 160 K HN 0.982 nan 8.250 nan 0.000 0.430 161 A N 1.173 123.973 122.820 -0.033 0.000 2.569 161 A HA 0.801 5.153 4.320 0.054 0.000 0.290 161 A C -1.054 176.563 177.584 0.055 0.000 1.136 161 A CA -0.586 51.519 52.037 0.113 0.000 0.710 161 A CB 1.694 20.719 19.000 0.041 0.000 1.303 161 A HN 0.514 nan 8.150 nan 0.000 0.413 162 T N 1.405 116.010 114.554 0.084 0.000 2.881 162 T HA 0.582 4.965 4.350 0.054 0.000 0.290 162 T C -0.527 174.017 174.700 -0.260 0.000 1.000 162 T CA -0.192 61.854 62.100 -0.090 0.000 0.978 162 T CB 1.063 69.878 68.868 -0.088 0.000 0.997 162 T HN 0.555 nan 8.240 nan 0.000 0.443 163 M N 3.054 122.458 119.600 -0.328 0.000 2.336 163 M HA 0.537 5.050 4.480 0.054 0.000 0.342 163 M C -1.462 174.620 176.300 -0.363 0.000 1.128 163 M CA -0.750 54.403 55.300 -0.246 0.000 1.016 163 M CB 1.391 33.902 32.600 -0.149 0.000 1.665 163 M HN 0.607 nan 8.290 nan 0.000 0.445 164 Y N 2.378 122.811 120.300 0.222 0.000 2.409 164 Y HA 0.678 5.262 4.550 0.055 0.000 0.343 164 Y C -0.472 175.604 175.900 0.293 0.000 0.973 164 Y CA -0.935 57.263 58.100 0.163 0.000 1.064 164 Y CB 1.101 39.635 38.460 0.123 0.000 1.207 164 Y HN 0.697 nan 8.280 nan 0.000 0.452 165 Y N -1.318 119.118 120.300 0.227 0.000 2.955 165 Y HA 0.894 5.483 4.550 0.065 0.000 0.330 165 Y C -1.508 174.452 175.900 0.100 0.000 1.480 165 Y CA -1.593 56.603 58.100 0.160 0.000 1.096 165 Y CB 0.525 39.082 38.460 0.162 0.000 1.828 165 Y HN 0.560 nan 8.280 nan 0.000 0.428 166 K N 0.199 120.780 120.400 0.302 0.000 2.525 166 K HA 0.563 4.916 4.320 0.054 0.000 0.254 166 K C -2.112 174.638 176.600 0.250 0.000 0.934 166 K CA -0.654 55.719 56.287 0.143 0.000 0.802 166 K CB 1.333 33.885 32.500 0.086 0.000 1.295 166 K HN 0.645 nan 8.250 nan 0.000 0.433 167 D N 2.132 122.642 120.400 0.185 0.000 2.411 167 D HA 0.287 4.959 4.640 0.054 0.000 0.225 167 D C -0.457 175.912 176.300 0.116 0.000 1.156 167 D CA -0.229 53.868 54.000 0.162 0.000 0.874 167 D CB 1.298 42.189 40.800 0.152 0.000 1.034 167 D HN 0.272 nan 8.370 nan 0.000 0.502 168 V N 2.964 122.934 119.914 0.093 0.000 2.432 168 V HA 0.271 4.424 4.120 0.054 0.000 0.271 168 V C 0.490 176.632 176.094 0.080 0.000 1.046 168 V CA 0.117 62.497 62.300 0.133 0.000 0.945 168 V CB 1.353 33.301 31.823 0.210 0.000 0.992 168 V HN 0.464 nan 8.190 nan 0.000 0.471 169 T N 4.539 119.177 114.554 0.141 0.000 3.089 169 T HA 0.266 4.649 4.350 0.054 0.000 0.340 169 T C -0.681 174.138 174.700 0.199 0.000 1.008 169 T CA -0.256 61.915 62.100 0.119 0.000 1.096 169 T CB 1.283 70.200 68.868 0.080 0.000 1.024 169 T HN 0.441 nan 8.240 nan 0.000 0.477 170 V N 4.330 124.405 119.914 0.268 0.000 2.370 170 V HA 0.808 4.961 4.120 0.054 0.000 0.283 170 V C -0.051 176.148 176.094 0.174 0.000 1.023 170 V CA -0.254 62.193 62.300 0.245 0.000 0.857 170 V CB 1.117 33.094 31.823 0.256 0.000 0.985 170 V HN 0.930 nan 8.190 nan 0.000 0.443 171 S N 4.658 120.451 115.700 0.155 0.000 2.621 171 S HA 0.929 5.432 4.470 0.054 0.000 0.302 171 S C -0.376 174.267 174.600 0.072 0.000 1.093 171 S CA -0.137 58.147 58.200 0.140 0.000 1.017 171 S CB 1.867 65.231 63.200 0.274 0.000 1.077 171 S HN 1.582 nan 8.310 nan 0.000 0.517 172 Q N 0.399 120.226 119.800 0.044 0.000 2.304 172 Q HA 0.720 5.093 4.340 0.054 0.000 0.270 172 Q C -1.137 174.913 176.000 0.083 0.000 1.035 172 Q CA -1.001 54.831 55.803 0.048 0.000 0.781 172 Q CB 1.632 30.257 28.738 -0.187 0.000 1.261 172 Q HN 1.007 nan 8.270 nan 0.000 0.444 173 V N 1.495 121.404 119.914 -0.008 0.000 2.864 173 V HA 0.705 4.858 4.120 0.054 0.000 0.314 173 V C -0.553 175.382 176.094 -0.266 0.000 1.073 173 V CA -1.083 61.056 62.300 -0.268 0.000 0.956 173 V CB 1.992 33.409 31.823 -0.677 0.000 1.023 173 V HN 0.933 nan 8.190 nan 0.000 0.435 174 W N 3.811 124.852 121.300 -0.431 0.000 2.478 174 W HA 0.644 5.336 4.660 0.054 0.000 0.318 174 W C -1.973 174.243 176.519 -0.505 0.000 1.062 174 W CA -1.005 56.153 57.345 -0.311 0.000 1.210 174 W CB 1.525 30.921 29.460 -0.106 0.000 1.325 174 W HN 0.463 nan 8.180 nan 0.000 0.496 175 F N 3.885 123.470 119.950 -0.609 0.000 2.420 175 F HA 0.566 5.127 4.527 0.056 0.000 0.342 175 F C 1.009 176.435 175.800 -0.624 0.000 1.113 175 F CA -0.318 57.388 58.000 -0.491 0.000 1.059 175 F CB 1.541 40.309 39.000 -0.387 0.000 1.128 175 F HN 0.339 nan 8.300 nan 0.000 0.475 176 G N -0.789 107.771 108.800 -0.399 0.000 2.597 176 G HA2 0.443 4.435 3.960 0.054 0.000 0.317 176 G HA3 0.443 4.435 3.960 0.054 0.000 0.317 176 G C 0.488 175.220 174.900 -0.280 0.000 1.230 176 G CA 0.065 44.866 45.100 -0.497 0.000 0.996 176 G HN 0.874 nan 8.290 nan 0.000 0.490 177 H N -1.624 117.349 119.070 -0.161 0.000 2.319 177 H HA 0.070 4.658 4.556 0.054 0.000 0.299 177 H C 2.479 177.785 175.328 -0.036 0.000 1.092 177 H CA 3.222 59.230 56.048 -0.067 0.000 1.302 177 H CB -0.257 29.500 29.762 -0.009 0.000 1.373 177 H HN 0.853 nan 8.280 nan 0.000 0.497 178 R N -0.735 119.771 120.500 0.009 0.000 2.476 178 R HA 0.459 4.832 4.340 0.054 0.000 0.276 178 R C 0.621 177.015 176.300 0.157 0.000 0.941 178 R CA 0.902 57.051 56.100 0.082 0.000 1.088 178 R CB -0.728 29.644 30.300 0.120 0.000 1.216 178 R HN 1.097 nan 8.270 nan 0.000 0.533 179 Y N -3.599 116.744 120.300 0.072 0.000 2.715 179 Y HA 0.839 5.421 4.550 0.054 0.000 0.331 179 Y C -0.697 175.253 175.900 0.084 0.000 1.197 179 Y CA -1.799 56.342 58.100 0.069 0.000 1.079 179 Y CB 1.021 39.519 38.460 0.062 0.000 1.298 179 Y HN -0.124 nan 8.280 nan 0.000 0.477 180 S N 0.720 116.608 115.700 0.314 0.000 2.564 180 S HA 0.544 5.047 4.470 0.054 0.000 0.274 180 S C -1.842 172.878 174.600 0.200 0.000 1.124 180 S CA -0.974 57.279 58.200 0.088 0.000 0.869 180 S CB 2.016 65.172 63.200 -0.073 0.000 1.105 180 S HN 0.786 nan 8.310 nan 0.000 0.472 181 Q N 1.331 121.165 119.800 0.057 0.000 2.268 181 Q HA 0.519 4.891 4.340 0.054 0.000 0.266 181 Q C -1.783 174.178 176.000 -0.066 0.000 1.006 181 Q CA -0.630 55.218 55.803 0.074 0.000 0.824 181 Q CB 0.840 29.731 28.738 0.254 0.000 1.306 181 Q HN 0.544 nan 8.270 nan 0.000 0.424 182 F N 3.512 123.473 119.950 0.018 0.000 2.578 182 F HA 0.031 4.595 4.527 0.061 0.000 0.376 182 F C 1.336 177.146 175.800 0.017 0.000 1.085 182 F CA 0.153 58.153 58.000 -0.001 0.000 1.260 182 F CB 0.609 39.606 39.000 -0.005 0.000 1.095 182 F HN 0.610 nan 8.300 nan 0.000 0.573 183 M N 2.131 121.843 119.600 0.186 0.000 2.509 183 M HA 0.287 4.800 4.480 0.054 0.000 0.250 183 M C 0.693 177.054 176.300 0.102 0.000 1.132 183 M CA 0.284 55.657 55.300 0.123 0.000 1.080 183 M CB -0.638 32.037 32.600 0.126 0.000 1.408 183 M HN 0.695 nan 8.290 nan 0.000 0.484 184 G N 0.369 109.249 108.800 0.132 0.000 2.340 184 G HA2 0.506 4.499 3.960 0.054 0.000 0.298 184 G HA3 0.506 4.499 3.960 0.054 0.000 0.298 184 G C -1.765 173.182 174.900 0.078 0.000 1.498 184 G CA -0.805 44.341 45.100 0.077 0.000 0.847 184 G HN 0.106 nan 8.290 nan 0.000 0.594 185 I N 0.251 120.845 120.570 0.040 0.000 2.656 185 I HA 0.549 4.752 4.170 0.054 0.000 0.292 185 I C -1.435 174.745 176.117 0.105 0.000 1.144 185 I CA -0.767 60.553 61.300 0.033 0.000 1.038 185 I CB 2.552 40.495 38.000 -0.095 0.000 1.244 185 I HN 0.533 nan 8.210 nan 0.000 0.420 186 F N 5.530 125.466 119.950 -0.023 0.000 2.529 186 F HA 0.595 5.159 4.527 0.061 0.000 0.320 186 F C -0.818 174.994 175.800 0.020 0.000 1.118 186 F CA -0.074 57.925 58.000 -0.003 0.000 0.915 186 F CB 1.471 40.472 39.000 0.002 0.000 1.161 186 F HN 0.412 nan 8.300 nan 0.000 0.445 187 E N 3.788 123.473 120.200 -0.858 0.000 2.288 187 E HA 0.404 4.787 4.350 0.054 0.000 0.268 187 E C -1.835 174.232 176.600 -0.888 0.000 0.885 187 E CA -0.968 55.017 56.400 -0.691 0.000 0.767 187 E CB 2.445 31.966 29.700 -0.299 0.000 1.220 187 E HN 0.609 nan 8.360 nan 0.000 0.427 188 D N 0.400 120.491 120.400 -0.516 0.000 2.599 188 D HA 0.329 5.002 4.640 0.054 0.000 0.252 188 D C -1.586 174.636 176.300 -0.131 0.000 1.232 188 D CA -0.722 53.109 54.000 -0.282 0.000 0.819 188 D CB 1.575 42.316 40.800 -0.097 0.000 1.401 188 D HN 0.158 nan 8.370 nan 0.000 0.429 189 R N 0.557 120.981 120.500 -0.127 0.000 2.295 189 R HA 0.825 5.197 4.340 0.054 0.000 0.324 189 R C -1.111 175.039 176.300 -0.250 0.000 0.968 189 R CA -0.525 55.509 56.100 -0.110 0.000 0.837 189 R CB 1.542 31.775 30.300 -0.112 0.000 1.133 189 R HN 0.345 nan 8.270 nan 0.000 0.450 190 A N 6.454 129.160 122.820 -0.190 0.000 2.258 190 A HA 0.500 4.853 4.320 0.054 0.000 0.316 190 A C -2.424 175.111 177.584 -0.081 0.000 1.279 190 A CA -1.976 49.801 52.037 -0.432 0.000 0.876 190 A CB 0.762 19.589 19.000 -0.289 0.000 1.170 190 A HN 0.502 nan 8.150 nan 0.000 0.520 191 P HA 0.131 nan 4.420 nan 0.000 0.266 191 P C -0.148 177.228 177.300 0.127 0.000 1.215 191 P CA 0.088 63.243 63.100 0.091 0.000 0.763 191 P CB 0.698 32.421 31.700 0.037 0.000 0.806 192 V N 7.664 127.686 119.914 0.179 0.000 2.485 192 V HA 0.045 4.198 4.120 0.054 0.000 0.287 192 V C -1.711 174.441 176.094 0.097 0.000 1.022 192 V CA -1.094 61.279 62.300 0.123 0.000 1.067 192 V CB -0.139 31.757 31.823 0.121 0.000 0.967 192 V HN 0.541 nan 8.190 nan 0.000 0.479 193 P HA -0.028 nan 4.420 nan 0.000 0.266 193 P C 0.576 177.919 177.300 0.073 0.000 1.193 193 P CA -0.049 63.106 63.100 0.091 0.000 0.770 193 P CB 0.354 32.095 31.700 0.068 0.000 0.836 194 F N 3.828 123.770 119.950 -0.014 0.000 2.120 194 F HA -0.286 4.273 4.527 0.053 0.000 0.300 194 F C 1.817 177.585 175.800 -0.055 0.000 1.095 194 F CA 2.238 60.213 58.000 -0.042 0.000 1.249 194 F CB -0.404 38.579 39.000 -0.028 0.000 0.995 194 F HN 0.396 nan 8.300 nan 0.000 0.480 195 E N 0.154 120.256 120.200 -0.163 0.000 2.072 195 E HA -0.213 4.169 4.350 0.054 0.000 0.190 195 E C 2.073 178.543 176.600 -0.217 0.000 0.982 195 E CA 1.532 57.780 56.400 -0.254 0.000 0.803 195 E CB -1.067 28.602 29.700 -0.051 0.000 0.755 195 E HN 0.658 nan 8.360 nan 0.000 0.453 196 E N 0.828 120.951 120.200 -0.129 0.000 2.110 196 E HA -0.168 4.215 4.350 0.054 0.000 0.193 196 E C 1.931 178.435 176.600 -0.159 0.000 0.988 196 E CA 1.409 57.745 56.400 -0.106 0.000 0.804 196 E CB 0.075 29.744 29.700 -0.052 0.000 0.745 196 E HN 0.223 nan 8.360 nan 0.000 0.458 197 V N 1.370 121.144 119.914 -0.235 0.000 2.220 197 V HA -0.305 3.848 4.120 0.054 0.000 0.246 197 V C 2.411 178.348 176.094 -0.263 0.000 1.049 197 V CA 2.043 64.144 62.300 -0.333 0.000 1.003 197 V CB -0.484 31.022 31.823 -0.529 0.000 0.634 197 V HN 0.345 nan 8.190 nan 0.000 0.444 198 I N 0.152 120.541 120.570 -0.301 0.000 2.142 198 I HA -0.206 3.997 4.170 0.054 0.000 0.240 198 I C 2.297 178.328 176.117 -0.144 0.000 1.078 198 I CA 1.744 62.923 61.300 -0.201 0.000 1.343 198 I CB -0.641 37.179 38.000 -0.300 0.000 1.046 198 I HN 0.325 nan 8.210 nan 0.000 0.405 199 D N 0.795 121.097 120.400 -0.163 0.000 2.123 199 D HA -0.100 4.573 4.640 0.054 0.000 0.200 199 D C 2.206 178.452 176.300 -0.089 0.000 0.976 199 D CA 1.132 55.065 54.000 -0.111 0.000 0.831 199 D CB -0.023 40.717 40.800 -0.101 0.000 0.974 199 D HN 0.251 nan 8.370 nan 0.000 0.469 200 K N 0.236 120.579 120.400 -0.095 0.000 2.161 200 K HA 0.198 4.550 4.320 0.054 0.000 0.205 200 K C 2.424 178.977 176.600 -0.079 0.000 1.035 200 K CA 0.181 56.423 56.287 -0.075 0.000 0.970 200 K CB -0.230 32.232 32.500 -0.063 0.000 0.866 200 K HN 0.174 nan 8.250 nan 0.000 0.461 201 I N 2.053 122.567 120.570 -0.093 0.000 2.235 201 I HA -0.181 4.022 4.170 0.054 0.000 0.241 201 I C 2.465 178.533 176.117 -0.082 0.000 1.085 201 I CA 0.997 62.244 61.300 -0.088 0.000 1.378 201 I CB -0.532 37.419 38.000 -0.082 0.000 1.076 201 I HN 0.191 nan 8.210 nan 0.000 0.415 202 N N 2.166 120.826 118.700 -0.067 0.000 2.084 202 N HA -0.192 4.581 4.740 0.054 0.000 0.190 202 N C 1.898 177.375 175.510 -0.055 0.000 1.030 202 N CA 2.066 55.103 53.050 -0.021 0.000 0.849 202 N CB 0.052 38.570 38.487 0.051 0.000 1.012 202 N HN 0.360 nan 8.380 nan 0.000 0.423 203 A N 0.079 122.859 122.820 -0.068 0.000 1.897 203 A HA 0.052 4.404 4.320 0.054 0.000 0.215 203 A C 2.178 179.718 177.584 -0.073 0.000 1.181 203 A CA 2.470 54.463 52.037 -0.074 0.000 0.620 203 A CB -0.536 18.421 19.000 -0.072 0.000 0.821 203 A HN 0.569 nan 8.150 nan 0.000 0.443 204 K N -1.800 118.556 120.400 -0.072 0.000 2.477 204 K HA 0.463 4.816 4.320 0.054 0.000 0.208 204 K C 1.155 177.707 176.600 -0.081 0.000 1.117 204 K CA 1.019 57.264 56.287 -0.068 0.000 1.039 204 K CB -0.702 31.764 32.500 -0.056 0.000 0.937 204 K HN 1.938 nan 8.250 nan 0.000 0.570 205 G N 0.735 109.474 108.800 -0.101 0.000 2.295 205 G HA2 -0.055 3.937 3.960 0.054 0.000 0.287 205 G HA3 -0.055 3.937 3.960 0.054 0.000 0.287 205 G C 0.260 175.091 174.900 -0.115 0.000 1.055 205 G CA 0.905 45.921 45.100 -0.139 0.000 0.922 205 G HN 1.774 nan 8.290 nan 0.000 0.503 206 V N -3.967 115.896 119.914 -0.085 0.000 3.130 206 V HA 0.905 5.058 4.120 0.054 0.000 0.310 206 V C 0.089 176.153 176.094 -0.050 0.000 1.158 206 V CA -0.888 61.376 62.300 -0.061 0.000 1.029 206 V CB 1.897 33.694 31.823 -0.044 0.000 1.057 206 V HN 1.282 nan 8.190 nan 0.000 0.436 207 c N 2.202 120.781 118.600 -0.035 0.000 2.994 207 c HA 0.717 5.319 4.570 0.054 0.000 0.305 207 c C 0.188 174.269 174.090 -0.015 0.000 1.251 207 c CA -0.524 55.789 56.329 -0.026 0.000 1.478 207 c CB 1.910 44.407 42.510 -0.022 0.000 1.922 207 c HN 1.170 nan 8.230 nan 0.000 0.472 208 R N 1.885 122.381 120.500 -0.006 0.000 2.641 208 R HA 0.255 4.628 4.340 0.054 0.000 0.269 208 R C 1.218 177.526 176.300 0.013 0.000 1.074 208 R CA 0.596 56.703 56.100 0.011 0.000 1.133 208 R CB 0.633 30.943 30.300 0.017 0.000 1.029 208 R HN 0.892 nan 8.270 nan 0.000 0.488 209 S N -0.777 114.947 115.700 0.039 0.000 2.631 209 S HA -0.029 4.474 4.470 0.054 0.000 0.217 209 S C 0.539 175.196 174.600 0.095 0.000 0.958 209 S CA -0.037 58.198 58.200 0.058 0.000 0.920 209 S CB -0.064 63.214 63.200 0.130 0.000 0.776 209 S HN 0.698 nan 8.310 nan 0.000 0.517 210 T N -0.892 113.685 114.554 0.037 0.000 2.887 210 T HA 0.810 5.193 4.350 0.054 0.000 0.288 210 T C -0.604 174.066 174.700 -0.049 0.000 1.021 210 T CA -0.562 61.499 62.100 -0.064 0.000 1.000 210 T CB 1.732 70.490 68.868 -0.184 0.000 1.034 210 T HN 0.418 nan 8.240 nan 0.000 0.467 211 A N 2.069 124.856 122.820 -0.055 0.000 2.350 211 A HA 0.844 5.196 4.320 0.054 0.000 0.324 211 A C -0.478 177.147 177.584 0.068 0.000 1.118 211 A CA -0.935 51.148 52.037 0.078 0.000 0.783 211 A CB 1.486 20.608 19.000 0.203 0.000 1.236 211 A HN 0.872 nan 8.150 nan 0.000 0.457 212 K N 1.453 121.943 120.400 0.150 0.000 2.541 212 K HA 0.646 4.998 4.320 0.054 0.000 0.250 212 K C -1.457 175.279 176.600 0.227 0.000 0.950 212 K CA -0.422 55.918 56.287 0.087 0.000 0.805 212 K CB 0.835 33.350 32.500 0.026 0.000 1.166 212 K HN 0.916 nan 8.250 nan 0.000 0.430 213 Y N -0.000 120.315 120.300 0.026 0.000 2.779 213 Y HA 0.574 5.158 4.550 0.056 0.000 0.340 213 Y C -1.875 174.049 175.900 0.040 0.000 1.252 213 Y CA -1.476 56.647 58.100 0.038 0.000 1.072 213 Y CB 0.876 39.366 38.460 0.050 0.000 1.343 213 Y HN 0.083 nan 8.280 nan 0.000 0.450 214 V N 2.753 122.770 119.914 0.171 0.000 2.350 214 V HA 0.742 4.895 4.120 0.054 0.000 0.276 214 V C -1.057 175.155 176.094 0.198 0.000 1.028 214 V CA -0.367 61.977 62.300 0.073 0.000 0.860 214 V CB 0.880 32.748 31.823 0.075 0.000 0.990 214 V HN 0.832 nan 8.190 nan 0.000 0.453 215 R N 5.691 126.250 120.500 0.098 0.000 2.435 215 R HA 0.517 4.890 4.340 0.054 0.000 0.308 215 R C 0.026 176.386 176.300 0.100 0.000 0.975 215 R CA -0.058 56.161 56.100 0.199 0.000 0.867 215 R CB 0.220 30.747 30.300 0.377 0.000 1.171 215 R HN 0.817 nan 8.270 nan 0.000 0.470 216 N N 3.165 121.921 118.700 0.093 0.000 2.780 216 N HA -0.246 4.526 4.740 0.054 0.000 0.248 216 N C -1.305 174.228 175.510 0.037 0.000 1.102 216 N CA 1.322 54.409 53.050 0.061 0.000 0.697 216 N CB -1.837 36.686 38.487 0.059 0.000 1.028 216 N HN 0.983 nan 8.380 nan 0.000 0.554 217 N N -1.747 116.975 118.700 0.037 0.000 2.771 217 N HA -0.181 4.592 4.740 0.054 0.000 0.249 217 N C -1.381 174.133 175.510 0.008 0.000 1.069 217 N CA 0.872 53.935 53.050 0.023 0.000 0.688 217 N CB -0.627 37.872 38.487 0.020 0.000 0.928 217 N HN 0.485 nan 8.380 nan 0.000 0.551 218 L N -0.310 120.910 121.223 -0.005 0.000 2.643 218 L HA 0.277 4.649 4.340 0.054 0.000 0.256 218 L C -1.173 175.654 176.870 -0.072 0.000 0.931 218 L CA -0.406 54.416 54.840 -0.030 0.000 0.895 218 L CB 1.785 43.824 42.059 -0.033 0.000 1.430 218 L HN 0.093 nan 8.230 nan 0.000 0.419 219 E N 2.686 122.845 120.200 -0.068 0.000 1.941 219 E HA 0.249 4.631 4.350 0.054 0.000 0.275 219 E C -0.494 176.020 176.600 -0.143 0.000 1.113 219 E CA -0.165 56.174 56.400 -0.102 0.000 0.878 219 E CB 0.871 30.543 29.700 -0.047 0.000 1.070 219 E HN 0.541 nan 8.360 nan 0.000 0.399 220 T N 2.000 116.385 114.554 -0.282 0.000 2.902 220 T HA 0.379 4.762 4.350 0.054 0.000 0.280 220 T C -0.376 174.171 174.700 -0.255 0.000 0.992 220 T CA -0.176 61.766 62.100 -0.264 0.000 1.015 220 T CB 1.151 69.818 68.868 -0.335 0.000 1.044 220 T HN 0.282 nan 8.240 nan 0.000 0.520 221 T N 2.134 116.606 114.554 -0.138 0.000 3.172 221 T HA 0.676 5.059 4.350 0.054 0.000 0.320 221 T C -1.216 173.379 174.700 -0.175 0.000 1.085 221 T CA -0.617 61.374 62.100 -0.182 0.000 1.052 221 T CB 1.347 70.101 68.868 -0.190 0.000 1.107 221 T HN 0.858 nan 8.240 nan 0.000 0.458 222 A N 2.651 125.330 122.820 -0.234 0.000 2.365 222 A HA 0.916 5.269 4.320 0.054 0.000 0.318 222 A C -1.403 176.000 177.584 -0.303 0.000 1.091 222 A CA -0.703 51.281 52.037 -0.088 0.000 0.763 222 A CB 0.750 19.823 19.000 0.123 0.000 1.248 222 A HN 0.683 nan 8.150 nan 0.000 0.442 223 F N 0.953 120.980 119.950 0.128 0.000 2.427 223 F HA 0.326 4.887 4.527 0.056 0.000 0.348 223 F C 0.470 176.341 175.800 0.118 0.000 1.125 223 F CA -0.534 57.534 58.000 0.113 0.000 0.989 223 F CB 1.292 40.334 39.000 0.071 0.000 1.165 223 F HN 0.754 nan 8.300 nan 0.000 0.442 224 H N 4.447 123.622 119.070 0.175 0.000 3.217 224 H HA 0.088 4.677 4.556 0.053 0.000 0.272 224 H C 0.828 176.178 175.328 0.036 0.000 0.929 224 H CA 0.720 56.831 56.048 0.105 0.000 1.425 224 H CB 0.205 30.012 29.762 0.074 0.000 1.505 224 H HN 0.676 nan 8.280 nan 0.000 0.542 225 R N 3.022 123.273 120.500 -0.414 0.000 3.878 225 R HA -0.212 4.161 4.340 0.054 0.000 0.330 225 R C -0.675 175.447 176.300 -0.296 0.000 1.186 225 R CA 0.788 56.507 56.100 -0.636 0.000 0.885 225 R CB -1.509 28.254 30.300 -0.896 0.000 1.377 225 R HN 0.946 nan 8.270 nan 0.000 0.523 226 D N 0.073 120.460 120.400 -0.021 0.000 2.704 226 D HA -0.200 4.472 4.640 0.054 0.000 0.232 226 D C -0.080 176.185 176.300 -0.059 0.000 1.183 226 D CA 1.659 55.678 54.000 0.032 0.000 0.647 226 D CB -0.432 40.398 40.800 0.050 0.000 1.013 226 D HN 0.396 nan 8.370 nan 0.000 0.415 227 D N -1.850 118.535 120.400 -0.023 0.000 2.497 227 D HA 0.449 5.121 4.640 0.054 0.000 0.243 227 D C 0.425 176.722 176.300 -0.004 0.000 1.039 227 D CA -0.127 53.848 54.000 -0.041 0.000 1.052 227 D CB 0.779 41.557 40.800 -0.036 0.000 1.344 227 D HN 0.326 nan 8.370 nan 0.000 0.553 228 H N -0.019 119.044 119.070 -0.012 0.000 2.972 228 H HA 0.150 4.739 4.556 0.054 0.000 0.343 228 H C 0.589 175.982 175.328 0.108 0.000 1.054 228 H CA 0.667 56.730 56.048 0.025 0.000 1.412 228 H CB -0.062 29.706 29.762 0.009 0.000 1.385 228 H HN 0.498 nan 8.280 nan 0.000 0.600 229 E N 1.663 121.965 120.200 0.170 0.000 2.653 229 E HA 0.027 4.410 4.350 0.054 0.000 0.264 229 E C -0.812 175.852 176.600 0.107 0.000 0.949 229 E CA 0.928 57.432 56.400 0.174 0.000 0.953 229 E CB 0.245 30.038 29.700 0.154 0.000 0.925 229 E HN 0.694 nan 8.360 nan 0.000 0.475 230 T N 5.033 119.648 114.554 0.102 0.000 2.906 230 T HA 0.147 4.529 4.350 0.054 0.000 0.302 230 T C -1.316 173.412 174.700 0.047 0.000 1.002 230 T CA -0.855 61.287 62.100 0.071 0.000 0.988 230 T CB 1.027 69.945 68.868 0.084 0.000 0.972 230 T HN 0.388 nan 8.240 nan 0.000 0.447 231 D N 3.794 124.213 120.400 0.030 0.000 2.349 231 D HA 0.197 4.870 4.640 0.054 0.000 0.266 231 D C -0.014 176.290 176.300 0.007 0.000 1.293 231 D CA 0.496 54.503 54.000 0.012 0.000 0.926 231 D CB 0.300 41.103 40.800 0.004 0.000 1.090 231 D HN 0.431 nan 8.370 nan 0.000 0.502 232 M N 1.978 121.576 119.600 -0.003 0.000 2.167 232 M HA 0.221 4.734 4.480 0.054 0.000 0.333 232 M C 0.561 176.853 176.300 -0.013 0.000 1.030 232 M CA -0.919 54.377 55.300 -0.006 0.000 0.963 232 M CB 1.932 34.520 32.600 -0.020 0.000 1.589 232 M HN 0.068 nan 8.290 nan 0.000 0.431 233 E N 2.465 122.660 120.200 -0.009 0.000 2.461 233 E HA 0.190 4.573 4.350 0.054 0.000 0.263 233 E C -0.995 175.595 176.600 -0.017 0.000 1.143 233 E CA 0.440 56.828 56.400 -0.020 0.000 0.994 233 E CB 0.738 30.430 29.700 -0.012 0.000 0.973 233 E HN 0.582 nan 8.360 nan 0.000 0.457 234 L N 2.191 123.387 121.223 -0.045 0.000 2.307 234 L HA 0.356 4.729 4.340 0.054 0.000 0.284 234 L C 0.059 176.926 176.870 -0.006 0.000 1.023 234 L CA -0.431 54.389 54.840 -0.034 0.000 0.810 234 L CB 1.184 43.182 42.059 -0.103 0.000 1.231 234 L HN 0.194 nan 8.230 nan 0.000 0.423 235 K N 3.884 124.284 120.400 -0.000 0.000 2.345 235 K HA 0.467 4.819 4.320 0.054 0.000 0.255 235 K C -2.598 173.917 176.600 -0.142 0.000 0.934 235 K CA -2.004 54.260 56.287 -0.038 0.000 0.801 235 K CB 1.743 34.197 32.500 -0.077 0.000 1.137 235 K HN 0.172 nan 8.250 nan 0.000 0.424 236 P HA -0.131 nan 4.420 nan 0.000 0.262 236 P C -0.421 176.659 177.300 -0.367 0.000 1.182 236 P CA 0.336 63.306 63.100 -0.216 0.000 0.761 236 P CB 0.525 32.164 31.700 -0.101 0.000 0.795 237 A N 4.438 127.043 122.820 -0.359 0.000 2.297 237 A HA 0.037 4.390 4.320 0.054 0.000 0.279 237 A C 0.359 177.967 177.584 0.040 0.000 1.219 237 A CA 0.157 52.188 52.037 -0.010 0.000 0.827 237 A CB -0.443 18.567 19.000 0.016 0.000 1.129 237 A HN 0.540 nan 8.150 nan 0.000 0.511 238 N N 0.367 119.121 118.700 0.089 0.000 2.401 238 N HA 0.445 5.218 4.740 0.054 0.000 0.255 238 N C -0.012 175.483 175.510 -0.025 0.000 1.110 238 N CA 0.780 53.850 53.050 0.033 0.000 0.949 238 N CB 0.676 39.181 38.487 0.030 0.000 1.110 238 N HN 0.792 nan 8.380 nan 0.000 0.490 239 A N 1.687 124.482 122.820 -0.042 0.000 2.565 239 A HA 0.445 4.798 4.320 0.054 0.000 0.237 239 A C 0.403 177.957 177.584 -0.049 0.000 1.053 239 A CA 0.153 52.153 52.037 -0.062 0.000 0.755 239 A CB -0.110 18.857 19.000 -0.053 0.000 0.980 239 A HN 0.699 nan 8.150 nan 0.000 0.506 240 A N 1.824 124.608 122.820 -0.060 0.000 2.479 240 A HA 0.821 5.174 4.320 0.054 0.000 0.296 240 A C 0.320 177.874 177.584 -0.051 0.000 1.121 240 A CA 0.106 52.113 52.037 -0.050 0.000 0.743 240 A CB 0.639 19.608 19.000 -0.052 0.000 1.323 240 A HN 1.872 nan 8.150 nan 0.000 0.415 241 T N -0.674 113.855 114.554 -0.043 0.000 2.901 241 T HA 0.423 4.806 4.350 0.054 0.000 0.301 241 T C 0.219 174.890 174.700 -0.048 0.000 1.012 241 T CA 0.004 62.079 62.100 -0.041 0.000 1.135 241 T CB -0.106 68.742 68.868 -0.033 0.000 0.936 241 T HN 0.824 nan 8.240 nan 0.000 0.539 242 R N 0.574 121.045 120.500 -0.049 0.000 2.974 242 R HA -0.135 4.238 4.340 0.054 0.000 0.258 242 R C -0.258 176.002 176.300 -0.066 0.000 0.892 242 R CA 0.663 56.730 56.100 -0.055 0.000 0.664 242 R CB -2.371 27.899 30.300 -0.051 0.000 1.478 242 R HN 0.863 nan 8.270 nan 0.000 0.498 243 T N -0.356 114.152 114.554 -0.076 0.000 2.909 243 T HA 0.427 4.810 4.350 0.054 0.000 0.299 243 T C -0.369 174.265 174.700 -0.109 0.000 1.073 243 T CA -0.158 61.886 62.100 -0.093 0.000 0.999 243 T CB 1.545 70.355 68.868 -0.097 0.000 1.098 243 T HN 0.340 nan 8.240 nan 0.000 0.477 244 S N 4.165 119.790 115.700 -0.125 0.000 2.475 244 S HA 0.479 4.982 4.470 0.054 0.000 0.281 244 S C 0.417 174.893 174.600 -0.207 0.000 1.198 244 S CA -0.953 57.161 58.200 -0.143 0.000 1.063 244 S CB 0.356 63.477 63.200 -0.132 0.000 0.972 244 S HN 0.936 nan 8.310 nan 0.000 0.486 245 R N 1.938 122.284 120.500 -0.257 0.000 2.756 245 R HA 0.571 4.944 4.340 0.054 0.000 0.264 245 R C 0.430 176.303 176.300 -0.713 0.000 1.026 245 R CA -0.213 55.614 56.100 -0.455 0.000 1.121 245 R CB -0.210 29.819 30.300 -0.453 0.000 0.999 245 R HN 0.800 nan 8.270 nan 0.000 0.449 246 G N 0.579 108.777 108.800 -1.004 0.000 2.645 246 G HA2 0.519 4.512 3.960 0.054 0.000 0.292 246 G HA3 0.519 4.512 3.960 0.054 0.000 0.292 246 G C -1.876 172.371 174.900 -1.090 0.000 1.415 246 G CA -1.027 43.482 45.100 -0.985 0.000 0.785 246 G HN 0.556 nan 8.290 nan 0.000 0.483 247 W N 0.610 121.842 121.300 -0.113 0.000 3.127 247 W HA 0.441 5.133 4.660 0.055 0.000 0.330 247 W C -0.541 175.889 176.519 -0.149 0.000 1.187 247 W CA -0.733 56.498 57.345 -0.189 0.000 1.198 247 W CB 1.890 31.258 29.460 -0.153 0.000 1.408 247 W HN 0.772 nan 8.180 nan 0.000 0.529 248 H N -1.118 118.043 119.070 0.151 0.000 2.572 248 H HA 0.638 5.226 4.556 0.054 0.000 0.359 248 H C 0.217 175.573 175.328 0.047 0.000 1.134 248 H CA -0.329 55.753 56.048 0.057 0.000 1.187 248 H CB 1.940 31.716 29.762 0.023 0.000 1.597 248 H HN 0.561 nan 8.280 nan 0.000 0.524 249 T N 1.588 116.234 114.554 0.155 0.000 3.069 249 T HA 0.220 4.602 4.350 0.054 0.000 0.252 249 T C 0.478 175.194 174.700 0.026 0.000 1.053 249 T CA 0.366 62.506 62.100 0.067 0.000 0.964 249 T CB 0.198 69.058 68.868 -0.012 0.000 1.005 249 T HN 0.592 nan 8.240 nan 0.000 0.532 250 T N -0.103 114.483 114.554 0.053 0.000 2.900 250 T HA 0.448 4.830 4.350 0.054 0.000 0.303 250 T C -0.481 174.199 174.700 -0.033 0.000 1.142 250 T CA -0.620 61.471 62.100 -0.015 0.000 1.007 250 T CB 2.226 71.036 68.868 -0.096 0.000 1.156 250 T HN 0.115 nan 8.240 nan 0.000 0.490 251 D N 0.486 120.875 120.400 -0.018 0.000 2.626 251 D HA 0.243 4.915 4.640 0.054 0.000 0.274 251 D C 0.240 176.532 176.300 -0.013 0.000 1.045 251 D CA 0.399 54.342 54.000 -0.095 0.000 0.925 251 D CB 0.849 41.606 40.800 -0.072 0.000 1.260 251 D HN 0.202 nan 8.370 nan 0.000 0.490 252 L N 0.504 121.771 121.223 0.073 0.000 2.271 252 L HA 0.506 4.879 4.340 0.054 0.000 0.265 252 L C 0.360 177.324 176.870 0.157 0.000 1.013 252 L CA -0.821 54.080 54.840 0.100 0.000 0.820 252 L CB 0.972 43.098 42.059 0.111 0.000 1.352 252 L HN -0.280 nan 8.230 nan 0.000 0.443 253 K N 0.375 120.863 120.400 0.147 0.000 2.263 253 K HA 0.390 4.743 4.320 0.054 0.000 0.272 253 K C -1.123 175.599 176.600 0.204 0.000 1.033 253 K CA -0.597 55.795 56.287 0.176 0.000 0.884 253 K CB 0.517 33.093 32.500 0.127 0.000 1.107 253 K HN 0.496 nan 8.250 nan 0.000 0.460 254 Y N 2.966 123.325 120.300 0.098 0.000 2.425 254 Y HA 0.331 4.913 4.550 0.053 0.000 0.331 254 Y C -0.276 175.691 175.900 0.112 0.000 1.157 254 Y CA -0.000 58.141 58.100 0.070 0.000 1.372 254 Y CB 0.780 39.230 38.460 -0.017 0.000 1.253 254 Y HN 0.736 nan 8.280 nan 0.000 0.536 255 N N 6.815 125.141 118.700 -0.623 0.000 2.225 255 N HA 0.371 5.144 4.740 0.054 0.000 0.298 255 N C -2.926 172.214 175.510 -0.616 0.000 1.076 255 N CA -1.661 51.136 53.050 -0.421 0.000 0.792 255 N CB 1.851 40.270 38.487 -0.113 0.000 1.498 255 N HN 0.415 nan 8.380 nan 0.000 0.474 256 P HA 0.166 nan 4.420 nan 0.000 0.271 256 P C -0.180 177.140 177.300 0.033 0.000 1.218 256 P CA -0.030 63.030 63.100 -0.067 0.000 0.780 256 P CB 0.716 32.491 31.700 0.125 0.000 0.901 257 S N 1.514 117.179 115.700 -0.059 0.000 2.641 257 S HA 0.145 4.648 4.470 0.054 0.000 0.261 257 S C 1.557 175.825 174.600 -0.554 0.000 1.257 257 S CA -0.489 57.597 58.200 -0.189 0.000 0.983 257 S CB 0.323 63.436 63.200 -0.144 0.000 0.990 257 S HN 0.375 nan 8.310 nan 0.000 0.572 258 R N 0.680 120.699 120.500 -0.802 0.000 2.139 258 R HA -0.099 4.273 4.340 0.054 0.000 0.243 258 R C 0.929 176.811 176.300 -0.697 0.000 1.145 258 R CA 0.953 56.347 56.100 -1.176 0.000 0.976 258 R CB -1.093 28.809 30.300 -0.663 0.000 0.866 258 R HN 0.598 nan 8.270 nan 0.000 0.449 259 V N -1.166 118.514 119.914 -0.389 0.000 3.376 259 V HA 0.176 4.329 4.120 0.054 0.000 0.303 259 V C 0.268 176.267 176.094 -0.159 0.000 1.100 259 V CA -1.029 61.137 62.300 -0.224 0.000 1.126 259 V CB 0.725 32.462 31.823 -0.143 0.000 1.085 259 V HN 0.521 nan 8.190 nan 0.000 0.480 266 G N 1.935 110.912 108.800 0.296 0.000 2.377 266 G HA2 0.450 4.443 3.960 0.054 0.000 0.316 266 G HA3 0.450 4.443 3.960 0.054 0.000 0.316 266 G C -0.588 174.503 174.900 0.319 0.000 1.115 266 G CA -0.272 44.996 45.100 0.281 0.000 0.952 266 G HN 0.343 nan 8.290 nan 0.000 0.441 267 T N 2.287 117.057 114.554 0.359 0.000 2.771 267 T HA 0.521 4.903 4.350 0.054 0.000 0.291 267 T C 0.110 174.969 174.700 0.264 0.000 0.954 267 T CA 0.168 62.444 62.100 0.293 0.000 1.045 267 T CB 0.935 69.969 68.868 0.277 0.000 0.917 267 T HN 0.392 nan 8.240 nan 0.000 0.484 268 T N 3.169 117.881 114.554 0.264 0.000 2.824 268 T HA 0.545 4.928 4.350 0.054 0.000 0.282 268 T C -0.605 174.295 174.700 0.333 0.000 0.993 268 T CA -0.557 61.721 62.100 0.296 0.000 0.967 268 T CB 1.350 70.380 68.868 0.271 0.000 0.960 268 T HN 0.300 nan 8.240 nan 0.000 0.441 269 V N 4.184 124.407 119.914 0.515 0.000 2.409 269 V HA 0.463 4.616 4.120 0.054 0.000 0.290 269 V C -0.399 175.741 176.094 0.076 0.000 1.017 269 V CA -0.941 61.519 62.300 0.267 0.000 0.841 269 V CB 1.430 33.386 31.823 0.222 0.000 1.003 269 V HN 0.778 nan 8.190 nan 0.000 0.426 270 N N 3.374 122.112 118.700 0.062 0.000 2.476 270 N HA 0.264 5.037 4.740 0.054 0.000 0.257 270 N C -0.705 174.796 175.510 -0.016 0.000 0.970 270 N CA -0.179 52.870 53.050 -0.003 0.000 0.938 270 N CB 1.466 39.974 38.487 0.036 0.000 1.144 270 N HN 0.651 nan 8.380 nan 0.000 0.500 271 c N 5.576 124.149 118.600 -0.045 0.000 2.499 271 c HA 0.544 5.147 4.570 0.054 0.000 0.386 271 c C 0.145 174.172 174.090 -0.104 0.000 1.293 271 c CA -0.368 55.922 56.329 -0.064 0.000 1.884 271 c CB -1.458 41.031 42.510 -0.035 0.000 2.509 271 c HN 0.575 nan 8.230 nan 0.000 0.566 272 I N 5.659 126.057 120.570 -0.288 0.000 2.619 272 I HA 0.544 4.746 4.170 0.054 0.000 0.292 272 I C -0.829 175.040 176.117 -0.414 0.000 1.100 272 I CA -0.553 60.534 61.300 -0.355 0.000 1.043 272 I CB 2.024 39.734 38.000 -0.484 0.000 1.239 272 I HN 0.204 nan 8.210 nan 0.000 0.420 273 V N 4.984 124.850 119.914 -0.080 0.000 2.686 273 V HA 0.462 4.615 4.120 0.054 0.000 0.306 273 V C -0.677 175.503 176.094 0.143 0.000 1.065 273 V CA -0.575 61.737 62.300 0.020 0.000 0.894 273 V CB 2.319 34.230 31.823 0.146 0.000 1.004 273 V HN 0.711 nan 8.190 nan 0.000 0.424 274 E N 2.346 122.557 120.200 0.018 0.000 2.293 274 E HA 0.422 4.804 4.350 0.054 0.000 0.270 274 E C -1.103 175.477 176.600 -0.034 0.000 0.879 274 E CA -0.752 55.635 56.400 -0.021 0.000 0.756 274 E CB 2.815 32.478 29.700 -0.061 0.000 1.208 274 E HN 0.657 nan 8.360 nan 0.000 0.428 275 E N 2.155 122.341 120.200 -0.024 0.000 1.861 275 E HA 0.122 4.505 4.350 0.054 0.000 0.263 275 E C -0.015 176.538 176.600 -0.079 0.000 1.137 275 E CA -0.301 56.091 56.400 -0.013 0.000 0.944 275 E CB 0.552 30.281 29.700 0.049 0.000 1.092 275 E HN 0.245 nan 8.360 nan 0.000 0.420 276 V N -0.140 119.710 119.914 -0.107 0.000 2.997 276 V HA 0.358 4.511 4.120 0.054 0.000 0.311 276 V C 0.193 176.176 176.094 -0.184 0.000 1.066 276 V CA -0.872 61.338 62.300 -0.151 0.000 1.039 276 V CB 1.632 33.346 31.823 -0.182 0.000 1.081 276 V HN 0.250 nan 8.190 nan 0.000 0.467 277 D N 1.291 121.558 120.400 -0.222 0.000 2.294 277 D HA 0.739 5.412 4.640 0.054 0.000 0.250 277 D C -0.139 175.909 176.300 -0.419 0.000 1.058 277 D CA 0.255 54.080 54.000 -0.293 0.000 0.950 277 D CB 1.823 42.480 40.800 -0.237 0.000 1.158 277 D HN 1.108 nan 8.370 nan 0.000 0.453 278 A N 1.489 123.909 122.820 -0.666 0.000 2.401 278 A HA 0.784 5.136 4.320 0.054 0.000 0.310 278 A C -0.661 176.491 177.584 -0.720 0.000 1.075 278 A CA -0.747 50.752 52.037 -0.896 0.000 0.746 278 A CB 1.339 19.150 19.000 -1.983 0.000 1.277 278 A HN 0.498 nan 8.150 nan 0.000 0.425 279 R N 0.849 121.126 120.500 -0.372 0.000 2.515 279 R HA 0.576 4.948 4.340 0.054 0.000 0.291 279 R C -0.829 175.519 176.300 0.080 0.000 1.046 279 R CA -0.273 55.739 56.100 -0.147 0.000 0.914 279 R CB 2.157 32.377 30.300 -0.133 0.000 1.191 279 R HN 0.684 nan 8.270 nan 0.000 0.435 280 S N 1.719 117.603 115.700 0.307 0.000 2.621 280 S HA 0.736 5.238 4.470 0.054 0.000 0.302 280 S C -0.576 174.296 174.600 0.454 0.000 1.093 280 S CA -0.648 57.835 58.200 0.470 0.000 1.017 280 S CB 1.554 65.186 63.200 0.721 0.000 1.077 280 S HN 0.383 nan 8.310 nan 0.000 0.517 281 V N 2.164 122.158 119.914 0.134 0.000 2.735 281 V HA 0.593 4.745 4.120 0.054 0.000 0.310 281 V C -0.597 175.012 176.094 -0.808 0.000 1.061 281 V CA -1.135 61.035 62.300 -0.217 0.000 0.913 281 V CB 0.887 32.681 31.823 -0.047 0.000 1.005 281 V HN 0.943 nan 8.190 nan 0.000 0.428 282 Y N 6.120 125.642 120.300 -1.296 0.000 2.969 282 Y HA 0.208 4.790 4.550 0.053 0.000 0.339 282 Y C -1.374 174.290 175.900 -0.392 0.000 1.272 282 Y CA -0.348 57.183 58.100 -0.949 0.000 1.577 282 Y CB 0.945 39.178 38.460 -0.378 0.000 1.234 282 Y HN 0.669 nan 8.280 nan 0.000 0.590 283 P HA 0.094 nan 4.420 nan 0.000 0.249 283 P C -1.179 175.968 177.300 -0.255 0.000 1.544 283 P CA 0.042 62.604 63.100 -0.896 0.000 0.932 283 P CB -0.549 30.722 31.700 -0.716 0.000 1.524 284 Y N -0.011 120.278 120.300 -0.018 0.000 3.491 284 Y HA -0.253 4.330 4.550 0.054 0.000 0.215 284 Y C 0.978 176.960 175.900 0.136 0.000 1.219 284 Y CA 0.636 58.809 58.100 0.121 0.000 1.485 284 Y CB -2.868 35.707 38.460 0.191 0.000 1.450 284 Y HN 0.222 nan 8.280 nan 0.000 0.603 285 D N 0.402 120.895 120.400 0.155 0.000 2.347 285 D HA 0.009 4.681 4.640 0.054 0.000 0.213 285 D C 0.576 177.045 176.300 0.283 0.000 0.985 285 D CA 1.291 55.395 54.000 0.174 0.000 0.879 285 D CB 0.146 40.922 40.800 -0.040 0.000 0.919 285 D HN 0.746 nan 8.370 nan 0.000 0.526 286 E N -0.866 119.504 120.200 0.283 0.000 2.407 286 E HA 0.475 4.857 4.350 0.054 0.000 0.279 286 E C -1.172 175.638 176.600 0.350 0.000 1.012 286 E CA -1.204 55.380 56.400 0.306 0.000 0.800 286 E CB 1.296 31.146 29.700 0.251 0.000 1.276 286 E HN 0.098 nan 8.360 nan 0.000 0.452 287 F N -0.296 119.698 119.950 0.073 0.000 2.675 287 F HA 0.840 5.403 4.527 0.060 0.000 0.324 287 F C -1.011 174.693 175.800 -0.161 0.000 1.106 287 F CA -1.009 56.995 58.000 0.007 0.000 0.970 287 F CB 1.068 40.118 39.000 0.084 0.000 1.385 287 F HN 0.452 nan 8.300 nan 0.000 0.489 288 V N -1.164 118.618 119.914 -0.221 0.000 3.164 288 V HA 1.008 5.160 4.120 0.054 0.000 0.313 288 V C -0.524 175.374 176.094 -0.326 0.000 1.188 288 V CA -0.414 61.587 62.300 -0.498 0.000 1.058 288 V CB 0.708 32.114 31.823 -0.694 0.000 1.110 288 V HN 1.516 nan 8.190 nan 0.000 0.453 289 L N -1.243 119.757 121.223 -0.373 0.000 2.293 289 L HA 1.047 5.420 4.340 0.054 0.000 0.264 289 L C 1.557 178.253 176.870 -0.291 0.000 1.029 289 L CA -0.541 54.112 54.840 -0.312 0.000 0.897 289 L CB 0.593 42.455 42.059 -0.329 0.000 1.497 289 L HN 1.543 nan 8.230 nan 0.000 0.495 290 A N -1.326 121.340 122.820 -0.257 0.000 2.251 290 A HA 0.270 4.623 4.320 0.054 0.000 0.209 290 A C 1.852 179.319 177.584 -0.195 0.000 1.187 290 A CA 1.418 53.326 52.037 -0.215 0.000 0.823 290 A CB -0.840 18.045 19.000 -0.191 0.000 0.846 290 A HN 1.667 nan 8.150 nan 0.000 0.486 291 T N -5.481 108.941 114.554 -0.220 0.000 3.037 291 T HA 0.412 4.795 4.350 0.054 0.000 0.252 291 T C 1.330 175.926 174.700 -0.174 0.000 1.073 291 T CA 1.158 63.141 62.100 -0.195 0.000 1.091 291 T CB 0.296 69.022 68.868 -0.237 0.000 0.935 291 T HN 1.475 nan 8.240 nan 0.000 0.488 292 G N 1.106 109.783 108.800 -0.205 0.000 2.143 292 G HA2 -0.120 3.873 3.960 0.054 0.000 0.175 292 G HA3 -0.120 3.873 3.960 0.054 0.000 0.175 292 G C -0.583 174.226 174.900 -0.152 0.000 1.004 292 G CA -0.204 44.789 45.100 -0.179 0.000 0.671 292 G HN 0.558 nan 8.290 nan 0.000 0.512 293 D N 0.289 120.570 120.400 -0.198 0.000 2.232 293 D HA 0.518 5.191 4.640 0.054 0.000 0.242 293 D C 0.247 176.417 176.300 -0.217 0.000 1.093 293 D CA -0.246 53.696 54.000 -0.097 0.000 0.845 293 D CB 0.997 41.762 40.800 -0.058 0.000 1.124 293 D HN 0.027 nan 8.370 nan 0.000 0.467 294 F N 0.870 120.685 119.950 -0.225 0.000 2.399 294 F HA 0.197 4.746 4.527 0.037 0.000 0.313 294 F C 0.828 176.301 175.800 -0.544 0.000 1.202 294 F CA -0.189 57.540 58.000 -0.452 0.000 1.192 294 F CB 0.857 39.475 39.000 -0.636 0.000 1.256 294 F HN 0.005 nan 8.300 nan 0.000 0.558 295 V N 2.123 121.703 119.914 -0.556 0.000 2.555 295 V HA 0.108 4.261 4.120 0.054 0.000 0.283 295 V C -1.145 174.751 176.094 -0.331 0.000 1.020 295 V CA -0.983 61.012 62.300 -0.509 0.000 0.883 295 V CB 0.706 31.920 31.823 -1.015 0.000 1.030 295 V HN 0.568 nan 8.190 nan 0.000 0.448 296 Y N 4.935 125.327 120.300 0.153 0.000 3.028 296 Y HA 0.484 5.064 4.550 0.049 0.000 0.381 296 Y C 0.445 176.388 175.900 0.072 0.000 1.139 296 Y CA 0.192 58.330 58.100 0.064 0.000 2.013 296 Y CB 0.027 38.428 38.460 -0.098 0.000 2.146 296 Y HN 0.591 nan 8.280 nan 0.000 0.412 297 M N 0.228 119.989 119.600 0.268 0.000 2.465 297 M HA 0.333 4.846 4.480 0.054 0.000 0.284 297 M C -0.784 175.733 176.300 0.361 0.000 1.212 297 M CA -0.681 54.755 55.300 0.226 0.000 0.910 297 M CB 1.947 34.657 32.600 0.183 0.000 1.725 297 M HN 0.062 nan 8.290 nan 0.000 0.477 298 S N 3.350 119.237 115.700 0.311 0.000 2.537 298 S HA 0.221 4.723 4.470 0.054 0.000 0.286 298 S C -1.991 172.756 174.600 0.246 0.000 1.299 298 S CA -0.780 57.621 58.200 0.335 0.000 1.067 298 S CB 0.605 64.016 63.200 0.353 0.000 0.864 298 S HN 0.571 nan 8.310 nan 0.000 0.494 299 P HA -0.004 nan 4.420 nan 0.000 0.222 299 P C 0.023 177.026 177.300 -0.496 0.000 1.147 299 P CA 1.157 63.804 63.100 -0.755 0.000 0.790 299 P CB 0.013 30.949 31.700 -1.274 0.000 0.780 300 F N -3.419 116.571 119.950 0.066 0.000 2.750 300 F HA 0.231 4.792 4.527 0.056 0.000 0.297 300 F C 0.814 176.847 175.800 0.389 0.000 1.138 300 F CA -0.940 57.125 58.000 0.109 0.000 1.346 300 F CB -0.625 38.305 39.000 -0.117 0.000 0.965 300 F HN -0.145 nan 8.300 nan 0.000 0.514 301 Y N 1.153 121.660 120.300 0.344 0.000 2.336 301 Y HA 0.612 5.195 4.550 0.056 0.000 0.331 301 Y C 0.533 176.453 175.900 0.033 0.000 1.211 301 Y CA 0.060 58.237 58.100 0.128 0.000 1.346 301 Y CB 0.741 39.140 38.460 -0.101 0.000 1.271 301 Y HN 0.184 nan 8.280 nan 0.000 0.538 302 G N 2.809 111.140 108.800 -0.782 0.000 2.320 302 G HA2 0.036 4.029 3.960 0.054 0.000 0.296 302 G HA3 0.036 4.029 3.960 0.054 0.000 0.296 302 G C -1.296 173.182 174.900 -0.703 0.000 1.306 302 G CA -0.561 44.140 45.100 -0.665 0.000 0.836 302 G HN 0.547 nan 8.290 nan 0.000 0.517 303 Y N 0.161 120.304 120.300 -0.261 0.000 2.343 303 Y HA 0.295 4.878 4.550 0.055 0.000 0.294 303 Y C 2.016 177.756 175.900 -0.268 0.000 1.122 303 Y CA 0.074 58.036 58.100 -0.231 0.000 1.173 303 Y CB 0.002 38.347 38.460 -0.191 0.000 1.077 303 Y HN 0.168 nan 8.280 nan 0.000 0.542 304 R N 2.702 123.055 120.500 -0.245 0.000 2.523 304 R HA -0.062 4.310 4.340 0.054 0.000 0.281 304 R C 0.251 176.479 176.300 -0.120 0.000 0.969 304 R CA 0.794 56.732 56.100 -0.269 0.000 1.093 304 R CB -0.141 29.807 30.300 -0.586 0.000 0.917 304 R HN 0.429 nan 8.270 nan 0.000 0.408 305 E N 0.530 120.715 120.200 -0.026 0.000 3.509 305 E HA -0.292 4.091 4.350 0.054 0.000 0.270 305 E C 0.909 177.538 176.600 0.049 0.000 1.485 305 E CA 0.882 57.305 56.400 0.039 0.000 2.150 305 E CB -1.027 28.740 29.700 0.111 0.000 2.030 305 E HN 0.821 nan 8.360 nan 0.000 0.478 306 G N 0.016 108.862 108.800 0.076 0.000 3.088 306 G HA2 0.038 4.030 3.960 0.054 0.000 0.212 306 G HA3 0.038 4.030 3.960 0.054 0.000 0.212 306 G C 0.897 175.849 174.900 0.085 0.000 1.173 306 G CA 0.638 45.782 45.100 0.075 0.000 0.779 306 G HN 0.438 nan 8.290 nan 0.000 0.540 307 S N -0.578 115.192 115.700 0.116 0.000 2.727 307 S HA -0.035 4.468 4.470 0.054 0.000 0.226 307 S C 1.528 176.081 174.600 -0.078 0.000 0.963 307 S CA 0.603 58.884 58.200 0.136 0.000 0.950 307 S CB -0.327 63.120 63.200 0.411 0.000 0.779 307 S HN 0.525 nan 8.310 nan 0.000 0.532 308 H N 0.835 119.797 119.070 -0.180 0.000 2.595 308 H HA 0.255 4.844 4.556 0.055 0.000 0.265 308 H C 1.569 176.835 175.328 -0.104 0.000 0.953 308 H CA 1.330 57.200 56.048 -0.296 0.000 1.197 308 H CB -0.132 29.534 29.762 -0.159 0.000 1.438 308 H HN 0.379 nan 8.280 nan 0.000 0.531 309 T N 0.729 115.233 114.554 -0.082 0.000 3.023 309 T HA -0.016 4.367 4.350 0.054 0.000 0.266 309 T C 0.485 175.200 174.700 0.024 0.000 1.093 309 T CA 0.156 62.224 62.100 -0.052 0.000 1.129 309 T CB 0.024 68.900 68.868 0.014 0.000 0.899 309 T HN 0.279 nan 8.240 nan 0.000 0.491 310 E N 1.795 122.044 120.200 0.081 0.000 2.458 310 E HA -0.010 4.373 4.350 0.054 0.000 0.264 310 E C -0.082 176.701 176.600 0.306 0.000 1.097 310 E CA 0.265 56.798 56.400 0.222 0.000 0.973 310 E CB 0.177 30.058 29.700 0.301 0.000 0.963 310 E HN 0.466 nan 8.360 nan 0.000 0.451 311 H N -0.183 118.989 119.070 0.169 0.000 2.690 311 H HA 0.233 4.821 4.556 0.053 0.000 0.314 311 H C -0.487 174.822 175.328 -0.032 0.000 1.069 311 H CA 0.285 56.374 56.048 0.068 0.000 1.436 311 H CB 0.691 30.478 29.762 0.042 0.000 1.462 311 H HN 0.254 nan 8.280 nan 0.000 0.511 312 T N 2.487 116.567 114.554 -0.791 0.000 2.906 312 T HA 0.397 4.780 4.350 0.054 0.000 0.295 312 T C -0.014 174.173 174.700 -0.855 0.000 1.075 312 T CA -0.585 61.034 62.100 -0.802 0.000 1.005 312 T CB 1.269 69.546 68.868 -0.985 0.000 1.136 312 T HN 0.606 nan 8.240 nan 0.000 0.498 313 S N 1.179 116.490 115.700 -0.648 0.000 2.819 313 S HA 0.345 4.848 4.470 0.054 0.000 0.249 313 S C -0.843 173.416 174.600 -0.568 0.000 1.030 313 S CA -0.329 57.522 58.200 -0.580 0.000 1.052 313 S CB 0.041 62.938 63.200 -0.506 0.000 1.017 313 S HN 0.661 nan 8.310 nan 0.000 0.576 314 Y N 1.427 121.641 120.300 -0.142 0.000 2.602 314 Y HA 0.746 5.326 4.550 0.051 0.000 0.330 314 Y C 0.544 176.418 175.900 -0.045 0.000 1.114 314 Y CA -1.391 56.669 58.100 -0.066 0.000 1.182 314 Y CB 0.568 39.006 38.460 -0.038 0.000 1.305 314 Y HN 0.082 nan 8.280 nan 0.000 0.502 315 A N 0.474 123.404 122.820 0.183 0.000 2.407 315 A HA 0.492 4.845 4.320 0.054 0.000 0.248 315 A C 1.248 178.927 177.584 0.157 0.000 1.082 315 A CA 0.136 52.249 52.037 0.127 0.000 0.785 315 A CB -0.034 19.027 19.000 0.102 0.000 1.020 315 A HN 1.027 nan 8.150 nan 0.000 0.489 316 A N 1.171 124.089 122.820 0.163 0.000 1.986 316 A HA -0.200 4.152 4.320 0.054 0.000 0.220 316 A C 1.677 179.381 177.584 0.201 0.000 1.171 316 A CA 2.430 54.609 52.037 0.238 0.000 0.640 316 A CB -0.585 18.564 19.000 0.248 0.000 0.811 316 A HN 0.917 nan 8.150 nan 0.000 0.451 317 D N -0.523 119.944 120.400 0.112 0.000 2.144 317 D HA -0.125 4.547 4.640 0.054 0.000 0.200 317 D C 2.079 178.392 176.300 0.021 0.000 0.978 317 D CA 1.033 55.054 54.000 0.036 0.000 0.833 317 D CB -0.244 40.570 40.800 0.023 0.000 0.961 317 D HN 0.431 nan 8.370 nan 0.000 0.470 318 R N -1.187 119.357 120.500 0.073 0.000 2.211 318 R HA -0.097 4.275 4.340 0.054 0.000 0.240 318 R C 0.364 176.725 176.300 0.101 0.000 1.144 318 R CA 0.396 56.526 56.100 0.050 0.000 0.992 318 R CB -0.236 30.073 30.300 0.016 0.000 0.869 318 R HN 0.228 nan 8.270 nan 0.000 0.462 319 F N 0.605 120.548 119.950 -0.012 0.000 2.492 319 F HA 0.469 5.028 4.527 0.054 0.000 0.327 319 F C -0.546 175.245 175.800 -0.014 0.000 1.079 319 F CA -0.981 57.028 58.000 0.016 0.000 0.967 319 F CB 1.341 40.387 39.000 0.076 0.000 1.169 319 F HN -0.299 nan 8.300 nan 0.000 0.472 320 K N 5.267 125.074 120.400 -0.989 0.000 2.762 320 K HA 0.298 4.651 4.320 0.054 0.000 0.272 320 K C -1.206 174.922 176.600 -0.786 0.000 1.093 320 K CA -0.654 55.102 56.287 -0.885 0.000 1.048 320 K CB 0.719 32.618 32.500 -1.002 0.000 1.304 320 K HN 0.863 nan 8.250 nan 0.000 0.511 321 Q N 2.120 121.470 119.800 -0.749 0.000 2.324 321 Q HA 0.358 4.731 4.340 0.054 0.000 0.257 321 Q C -0.666 175.253 176.000 -0.134 0.000 1.080 321 Q CA -0.292 55.325 55.803 -0.311 0.000 0.907 321 Q CB 0.578 29.314 28.738 -0.002 0.000 1.274 321 Q HN 0.497 nan 8.270 nan 0.000 0.434 322 V N 5.321 125.186 119.914 -0.081 0.000 2.406 322 V HA 0.136 4.288 4.120 0.054 0.000 0.272 322 V C -0.380 175.735 176.094 0.035 0.000 1.043 322 V CA -0.447 61.866 62.300 0.021 0.000 0.915 322 V CB 1.368 33.257 31.823 0.111 0.000 0.988 322 V HN 0.809 nan 8.190 nan 0.000 0.466 323 D N 3.006 123.428 120.400 0.037 0.000 2.294 323 D HA 0.541 5.214 4.640 0.054 0.000 0.250 323 D C 1.144 177.503 176.300 0.098 0.000 1.058 323 D CA 0.423 54.448 54.000 0.043 0.000 0.950 323 D CB 0.993 41.794 40.800 0.002 0.000 1.158 323 D HN 0.859 nan 8.370 nan 0.000 0.453 324 G N 0.538 109.391 108.800 0.087 0.000 2.225 324 G HA2 -0.313 3.680 3.960 0.054 0.000 0.267 324 G HA3 -0.313 3.680 3.960 0.054 0.000 0.267 324 G C 0.074 175.063 174.900 0.147 0.000 1.024 324 G CA -0.047 45.115 45.100 0.104 0.000 0.784 324 G HN 0.424 nan 8.290 nan 0.000 0.507 325 F N 0.222 120.157 119.950 -0.026 0.000 2.496 325 F HA 0.571 5.132 4.527 0.056 0.000 0.344 325 F C 0.214 175.944 175.800 -0.116 0.000 1.155 325 F CA -0.406 57.599 58.000 0.008 0.000 1.302 325 F CB 0.494 39.490 39.000 -0.006 0.000 1.159 325 F HN 0.093 nan 8.300 nan 0.000 0.595 326 Y N 4.339 123.931 120.300 -1.181 0.000 2.445 326 Y HA 0.515 5.098 4.550 0.054 0.000 0.332 326 Y C 0.270 175.534 175.900 -1.060 0.000 1.037 326 Y CA -0.910 56.713 58.100 -0.795 0.000 1.296 326 Y CB 0.833 39.052 38.460 -0.401 0.000 1.099 326 Y HN 0.889 nan 8.280 nan 0.000 0.496 327 A N 2.449 124.924 122.820 -0.576 0.000 2.492 327 A HA 0.635 4.988 4.320 0.054 0.000 0.236 327 A C 0.578 178.130 177.584 -0.052 0.000 1.078 327 A CA 0.222 52.216 52.037 -0.072 0.000 0.773 327 A CB 0.144 19.318 19.000 0.290 0.000 1.023 327 A HN 0.864 nan 8.150 nan 0.000 0.504 328 R N 1.972 122.476 120.500 0.006 0.000 2.607 328 R HA 0.401 4.773 4.340 0.054 0.000 0.278 328 R C -0.419 175.867 176.300 -0.024 0.000 1.637 328 R CA -0.113 55.973 56.100 -0.023 0.000 1.325 328 R CB -0.049 30.216 30.300 -0.059 0.000 1.211 328 R HN 0.961 nan 8.270 nan 0.000 0.565 329 D N 2.488 122.891 120.400 0.005 0.000 2.819 329 D HA -0.085 4.588 4.640 0.054 0.000 0.236 329 D C 1.113 177.369 176.300 -0.072 0.000 1.181 329 D CA 0.232 54.234 54.000 0.005 0.000 0.855 329 D CB 0.492 41.322 40.800 0.050 0.000 1.146 329 D HN 0.560 nan 8.370 nan 0.000 0.540 330 L N 3.190 124.280 121.223 -0.222 0.000 2.079 330 L HA -0.222 4.151 4.340 0.054 0.000 0.210 330 L C 2.356 179.106 176.870 -0.200 0.000 1.081 330 L CA 1.155 55.750 54.840 -0.408 0.000 0.752 330 L CB -0.454 40.931 42.059 -1.124 0.000 0.896 330 L HN 0.415 nan 8.230 nan 0.000 0.433 331 T N -1.530 113.035 114.554 0.018 0.000 2.739 331 T HA -0.131 4.252 4.350 0.054 0.000 0.249 331 T C 1.887 176.625 174.700 0.063 0.000 1.050 331 T CA 1.707 63.887 62.100 0.134 0.000 1.165 331 T CB -0.367 68.665 68.868 0.273 0.000 0.872 331 T HN 0.483 nan 8.240 nan 0.000 0.411 332 T N 0.253 114.845 114.554 0.064 0.000 3.025 332 T HA -0.073 4.309 4.350 0.054 0.000 0.270 332 T C 1.159 175.867 174.700 0.013 0.000 1.126 332 T CA 0.997 63.120 62.100 0.039 0.000 1.105 332 T CB -0.400 68.494 68.868 0.044 0.000 0.884 332 T HN 0.301 nan 8.240 nan 0.000 0.522 333 K N -0.365 120.031 120.400 -0.006 0.000 3.548 333 K HA -0.172 4.181 4.320 0.054 0.000 0.310 333 K C 0.568 177.156 176.600 -0.021 0.000 1.282 333 K CA 1.051 57.322 56.287 -0.027 0.000 1.008 333 K CB -2.447 30.038 32.500 -0.024 0.000 1.265 333 K HN 0.820 nan 8.250 nan 0.000 0.430 334 A N 1.679 124.497 122.820 -0.003 0.000 2.491 334 A HA 0.458 4.810 4.320 0.054 0.000 0.261 334 A C 0.896 178.480 177.584 0.000 0.000 1.101 334 A CA 0.783 52.821 52.037 0.001 0.000 0.772 334 A CB 0.085 19.094 19.000 0.016 0.000 1.043 334 A HN 0.459 nan 8.150 nan 0.000 0.501 335 R N 2.040 122.534 120.500 -0.009 0.000 2.590 335 R HA 0.564 4.936 4.340 0.054 0.000 0.274 335 R C 0.702 177.023 176.300 0.034 0.000 1.061 335 R CA 0.179 56.274 56.100 -0.008 0.000 1.081 335 R CB -0.531 29.746 30.300 -0.038 0.000 0.984 335 R HN 2.227 nan 8.270 nan 0.000 0.448 336 A N 1.895 124.750 122.820 0.058 0.000 2.540 336 A HA 0.274 4.627 4.320 0.054 0.000 0.239 336 A C 1.462 179.134 177.584 0.147 0.000 1.061 336 A CA 0.564 52.653 52.037 0.087 0.000 0.758 336 A CB -0.073 18.960 19.000 0.055 0.000 0.991 336 A HN 0.892 nan 8.150 nan 0.000 0.502 337 T N 1.525 116.141 114.554 0.103 0.000 2.857 337 T HA 0.217 4.600 4.350 0.054 0.000 0.266 337 T C 0.952 175.744 174.700 0.154 0.000 1.048 337 T CA 1.578 63.745 62.100 0.112 0.000 1.139 337 T CB -0.120 68.789 68.868 0.068 0.000 0.874 337 T HN 1.043 nan 8.240 nan 0.000 0.455 338 A N 2.061 124.921 122.820 0.067 0.000 2.356 338 A HA 0.711 5.064 4.320 0.054 0.000 0.323 338 A C -2.743 174.640 177.584 -0.334 0.000 1.119 338 A CA -1.964 50.053 52.037 -0.034 0.000 0.790 338 A CB 1.232 20.225 19.000 -0.012 0.000 1.273 338 A HN 0.052 nan 8.150 nan 0.000 0.452 339 P HA 0.470 nan 4.420 nan 0.000 0.292 339 P C -0.662 176.483 177.300 -0.257 0.000 1.283 339 P CA -0.021 62.581 63.100 -0.831 0.000 0.835 339 P CB 1.542 32.733 31.700 -0.847 0.000 1.017 340 T N -2.065 112.432 114.554 -0.095 0.000 2.900 340 T HA 0.332 4.714 4.350 0.054 0.000 0.295 340 T C -0.172 174.593 174.700 0.109 0.000 1.044 340 T CA -0.625 61.507 62.100 0.053 0.000 0.995 340 T CB 0.410 69.341 68.868 0.105 0.000 1.072 340 T HN 0.153 nan 8.240 nan 0.000 0.473 341 T N 3.140 117.760 114.554 0.110 0.000 2.759 341 T HA 0.207 4.589 4.350 0.054 0.000 0.273 341 T C 0.304 175.009 174.700 0.009 0.000 0.938 341 T CA 0.014 62.163 62.100 0.083 0.000 1.197 341 T CB -0.434 68.507 68.868 0.122 0.000 0.887 341 T HN 0.541 nan 8.240 nan 0.000 0.540 342 R N 4.080 124.534 120.500 -0.077 0.000 2.196 342 R HA 0.260 4.633 4.340 0.054 0.000 0.340 342 R C -0.290 175.826 176.300 -0.307 0.000 1.043 342 R CA -0.508 55.409 56.100 -0.304 0.000 0.883 342 R CB -0.125 29.696 30.300 -0.798 0.000 1.078 342 R HN 0.376 nan 8.270 nan 0.000 0.462 343 N N 3.469 121.902 118.700 -0.444 0.000 2.513 343 N HA 0.370 5.143 4.740 0.054 0.000 0.274 343 N C -0.921 174.447 175.510 -0.237 0.000 1.189 343 N CA -0.090 52.707 53.050 -0.421 0.000 0.975 343 N CB 0.843 38.786 38.487 -0.907 0.000 1.157 343 N HN 0.457 nan 8.380 nan 0.000 0.465 344 L N 1.743 122.988 121.223 0.038 0.000 2.573 344 L HA 0.304 4.677 4.340 0.054 0.000 0.260 344 L C -1.342 175.733 176.870 0.343 0.000 0.997 344 L CA -0.575 54.391 54.840 0.210 0.000 0.890 344 L CB 1.243 43.411 42.059 0.182 0.000 1.179 344 L HN 0.225 nan 8.230 nan 0.000 0.439 345 L N 2.391 123.910 121.223 0.493 0.000 2.265 345 L HA 0.530 4.902 4.340 0.054 0.000 0.289 345 L C 0.358 177.358 176.870 0.217 0.000 1.033 345 L CA 0.376 55.437 54.840 0.369 0.000 0.814 345 L CB 1.686 43.968 42.059 0.371 0.000 1.203 345 L HN 0.458 nan 8.230 nan 0.000 0.423 346 T N 3.819 118.431 114.554 0.096 0.000 2.910 346 T HA 0.389 4.772 4.350 0.054 0.000 0.323 346 T C 0.354 174.978 174.700 -0.126 0.000 1.091 346 T CA -0.012 62.119 62.100 0.052 0.000 0.960 346 T CB -0.429 68.496 68.868 0.095 0.000 1.024 346 T HN 0.888 nan 8.240 nan 0.000 0.509 347 T N 3.485 117.874 114.554 -0.274 0.000 2.788 347 T HA 0.365 4.748 4.350 0.054 0.000 0.287 347 T C -1.582 172.906 174.700 -0.353 0.000 1.007 347 T CA -1.553 60.278 62.100 -0.447 0.000 1.005 347 T CB 0.575 69.013 68.868 -0.716 0.000 1.012 347 T HN 0.191 nan 8.240 nan 0.000 0.530 348 P HA -0.006 nan 4.420 nan 0.000 0.223 348 P C 1.069 178.238 177.300 -0.217 0.000 1.144 348 P CA 0.909 63.926 63.100 -0.138 0.000 0.783 348 P CB 0.116 31.784 31.700 -0.053 0.000 0.771 349 K N -1.881 118.253 120.400 -0.444 0.000 2.391 349 K HA 0.247 4.599 4.320 0.054 0.000 0.197 349 K C 0.495 177.003 176.600 -0.152 0.000 1.087 349 K CA 0.366 56.449 56.287 -0.339 0.000 1.012 349 K CB 0.636 32.976 32.500 -0.267 0.000 0.925 349 K HN 0.262 nan 8.250 nan 0.000 0.547 350 F N -2.433 117.511 119.950 -0.009 0.000 3.031 350 F HA 0.358 4.912 4.527 0.045 0.000 0.326 350 F C -1.141 174.732 175.800 0.121 0.000 1.143 350 F CA -1.286 56.765 58.000 0.085 0.000 0.871 350 F CB 0.500 39.544 39.000 0.073 0.000 1.377 350 F HN -0.365 nan 8.300 nan 0.000 0.462 351 T N 1.515 116.404 114.554 0.558 0.000 2.856 351 T HA 0.752 5.135 4.350 0.054 0.000 0.283 351 T C -0.962 174.100 174.700 0.604 0.000 1.008 351 T CA -0.668 61.725 62.100 0.488 0.000 0.997 351 T CB 2.046 71.147 68.868 0.389 0.000 0.992 351 T HN 0.627 nan 8.240 nan 0.000 0.454 352 V N 1.208 121.457 119.914 0.559 0.000 2.815 352 V HA 0.975 5.128 4.120 0.054 0.000 0.314 352 V C -0.231 176.257 176.094 0.658 0.000 1.064 352 V CA -0.970 61.667 62.300 0.562 0.000 0.952 352 V CB 1.722 33.889 31.823 0.575 0.000 1.020 352 V HN 1.138 nan 8.190 nan 0.000 0.439 353 A N 2.639 125.856 122.820 0.662 0.000 2.520 353 A HA 0.971 5.324 4.320 0.054 0.000 0.298 353 A C -1.562 176.439 177.584 0.694 0.000 1.051 353 A CA -0.537 51.849 52.037 0.581 0.000 0.690 353 A CB 1.623 20.907 19.000 0.474 0.000 1.281 353 A HN 1.728 nan 8.150 nan 0.000 0.402 354 W N 0.513 121.905 121.300 0.154 0.000 3.064 354 W HA 0.594 5.289 4.660 0.058 0.000 0.328 354 W C -2.085 174.502 176.519 0.112 0.000 1.210 354 W CA -0.670 56.761 57.345 0.143 0.000 1.178 354 W CB 0.493 30.078 29.460 0.208 0.000 1.416 354 W HN 0.455 nan 8.180 nan 0.000 0.568 355 D N 2.148 122.629 120.400 0.135 0.000 2.365 355 D HA 0.075 4.748 4.640 0.054 0.000 0.237 355 D C -0.567 175.757 176.300 0.041 0.000 1.190 355 D CA 0.269 54.292 54.000 0.038 0.000 0.867 355 D CB 0.269 41.144 40.800 0.125 0.000 1.050 355 D HN 0.509 nan 8.370 nan 0.000 0.491 356 W N 4.638 125.779 121.300 -0.265 0.000 2.295 356 W HA 0.232 4.924 4.660 0.053 0.000 0.335 356 W C -0.340 176.197 176.519 0.031 0.000 1.351 356 W CA -0.179 57.092 57.345 -0.124 0.000 1.273 356 W CB 0.450 29.825 29.460 -0.142 0.000 1.214 356 W HN 0.178 nan 8.180 nan 0.000 0.563 357 V N 5.525 125.002 119.914 -0.729 0.000 3.040 357 V HA 0.680 4.833 4.120 0.054 0.000 0.312 357 V C -2.210 173.153 176.094 -1.218 0.000 1.115 357 V CA -2.888 58.957 62.300 -0.758 0.000 0.998 357 V CB 1.467 33.147 31.823 -0.240 0.000 1.042 357 V HN 0.573 nan 8.190 nan 0.000 0.433 358 P HA 0.131 nan 4.420 nan 0.000 0.271 358 P C 0.020 176.951 177.300 -0.616 0.000 1.238 358 P CA 0.027 62.735 63.100 -0.653 0.000 0.794 358 P CB 1.177 32.683 31.700 -0.324 0.000 0.959 359 K N 0.926 120.950 120.400 -0.627 0.000 2.019 359 K HA -0.020 4.333 4.320 0.054 0.000 0.209 359 K C 2.305 178.459 176.600 -0.742 0.000 1.032 359 K CA 0.530 56.194 56.287 -1.039 0.000 0.947 359 K CB -0.174 31.856 32.500 -0.782 0.000 0.757 359 K HN 0.188 nan 8.250 nan 0.000 0.444 360 R N 0.373 120.607 120.500 -0.442 0.000 2.113 360 R HA -0.151 4.222 4.340 0.054 0.000 0.244 360 R C -0.787 175.361 176.300 -0.253 0.000 1.142 360 R CA 1.999 57.919 56.100 -0.300 0.000 0.953 360 R CB -1.359 28.827 30.300 -0.190 0.000 0.860 360 R HN 0.296 nan 8.270 nan 0.000 0.438 361 P HA -0.041 nan 4.420 nan 0.000 0.222 361 P C 0.665 177.880 177.300 -0.142 0.000 1.147 361 P CA 1.319 64.330 63.100 -0.149 0.000 0.790 361 P CB 0.184 31.806 31.700 -0.129 0.000 0.780 362 S N -1.474 114.084 115.700 -0.237 0.000 2.503 362 S HA 0.108 4.610 4.470 0.054 0.000 0.217 362 S C 0.990 175.501 174.600 -0.149 0.000 0.999 362 S CA 0.141 58.245 58.200 -0.160 0.000 0.914 362 S CB -0.242 62.838 63.200 -0.201 0.000 0.782 362 S HN 0.021 nan 8.310 nan 0.000 0.520 363 V N -2.266 117.494 119.914 -0.257 0.000 3.156 363 V HA 0.860 5.012 4.120 0.054 0.000 0.311 363 V C -0.742 175.301 176.094 -0.086 0.000 1.208 363 V CA -1.253 60.931 62.300 -0.193 0.000 1.063 363 V CB 1.496 33.062 31.823 -0.427 0.000 1.098 363 V HN 0.086 nan 8.190 nan 0.000 0.452 364 c N 0.672 119.270 118.600 -0.003 0.000 3.146 364 c HA 0.563 5.166 4.570 0.054 0.000 0.405 364 c C 1.202 175.345 174.090 0.088 0.000 1.012 364 c CA 0.535 56.885 56.329 0.035 0.000 1.217 364 c CB 0.982 43.525 42.510 0.056 0.000 1.599 364 c HN 1.393 nan 8.230 nan 0.000 0.567 365 T N 1.849 116.445 114.554 0.071 0.000 3.088 365 T HA 0.238 4.621 4.350 0.054 0.000 0.259 365 T C 0.703 175.414 174.700 0.018 0.000 1.122 365 T CA 0.437 62.569 62.100 0.054 0.000 1.095 365 T CB -0.012 68.861 68.868 0.008 0.000 0.930 365 T HN 0.571 nan 8.240 nan 0.000 0.508 366 M N 1.498 121.124 119.600 0.043 0.000 2.724 366 M HA 0.482 4.994 4.480 0.054 0.000 0.310 366 M C -0.938 175.472 176.300 0.183 0.000 1.217 366 M CA -0.376 54.974 55.300 0.084 0.000 0.894 366 M CB 2.032 34.673 32.600 0.069 0.000 1.719 366 M HN -0.075 nan 8.290 nan 0.000 0.479 367 T N 1.179 115.871 114.554 0.230 0.000 2.906 367 T HA 0.244 4.627 4.350 0.054 0.000 0.302 367 T C -0.321 174.492 174.700 0.188 0.000 1.002 367 T CA -0.781 61.445 62.100 0.210 0.000 0.988 367 T CB 1.290 70.220 68.868 0.104 0.000 0.972 367 T HN 0.592 nan 8.240 nan 0.000 0.447 368 K N 2.548 122.976 120.400 0.047 0.000 2.466 368 K HA -0.054 4.298 4.320 0.054 0.000 0.278 368 K C 0.110 176.648 176.600 -0.104 0.000 1.048 368 K CA 0.182 56.140 56.287 -0.548 0.000 1.088 368 K CB 0.323 32.530 32.500 -0.488 0.000 0.884 368 K HN 0.692 nan 8.250 nan 0.000 0.478 369 W N 3.825 124.948 121.300 -0.296 0.000 3.330 369 W HA 0.159 4.853 4.660 0.056 0.000 0.243 369 W C -0.373 176.083 176.519 -0.105 0.000 0.954 369 W CA 0.624 57.900 57.345 -0.115 0.000 2.074 369 W CB 0.522 29.974 29.460 -0.012 0.000 1.096 369 W HN 0.476 nan 8.180 nan 0.000 0.643 370 Q N 1.575 121.155 119.800 -0.365 0.000 2.356 370 Q HA 0.270 4.642 4.340 0.054 0.000 0.270 370 Q C -1.344 174.481 176.000 -0.292 0.000 1.058 370 Q CA -0.449 55.045 55.803 -0.514 0.000 0.802 370 Q CB 2.186 30.412 28.738 -0.853 0.000 1.303 370 Q HN 0.200 nan 8.270 nan 0.000 0.444 371 E N 1.406 121.476 120.200 -0.218 0.000 2.134 371 E HA 0.408 4.791 4.350 0.054 0.000 0.278 371 E C -0.816 175.723 176.600 -0.102 0.000 0.959 371 E CA -0.477 55.845 56.400 -0.131 0.000 0.783 371 E CB 1.774 31.419 29.700 -0.091 0.000 1.095 371 E HN 0.165 nan 8.360 nan 0.000 0.399 372 V N 4.100 123.983 119.914 -0.052 0.000 2.384 372 V HA 0.053 4.206 4.120 0.054 0.000 0.287 372 V C 0.029 176.148 176.094 0.041 0.000 1.020 372 V CA -0.436 61.856 62.300 -0.013 0.000 0.850 372 V CB 1.535 33.367 31.823 0.015 0.000 0.987 372 V HN 0.655 nan 8.190 nan 0.000 0.436 373 D N 2.981 123.410 120.400 0.047 0.000 2.149 373 D HA 0.069 4.741 4.640 0.054 0.000 0.206 373 D C 1.336 177.720 176.300 0.140 0.000 0.967 373 D CA 1.455 55.519 54.000 0.107 0.000 0.848 373 D CB 0.232 41.090 40.800 0.096 0.000 0.998 373 D HN 0.737 nan 8.370 nan 0.000 0.474 374 E N 0.568 120.834 120.200 0.110 0.000 2.731 374 E HA 0.444 4.826 4.350 0.054 0.000 0.220 374 E C -0.498 176.164 176.600 0.103 0.000 1.087 374 E CA -0.531 55.924 56.400 0.092 0.000 1.020 374 E CB -0.232 29.521 29.700 0.089 0.000 1.339 374 E HN 0.009 nan 8.360 nan 0.000 0.444 375 M N 2.021 121.722 119.600 0.168 0.000 2.120 375 M HA 0.425 4.938 4.480 0.054 0.000 0.354 375 M C -0.964 175.456 176.300 0.200 0.000 1.287 375 M CA -1.001 54.422 55.300 0.205 0.000 1.103 375 M CB 0.314 33.085 32.600 0.285 0.000 1.623 375 M HN 0.368 nan 8.290 nan 0.000 0.471 376 L N 5.627 126.913 121.223 0.105 0.000 2.275 376 L HA 0.534 4.907 4.340 0.054 0.000 0.288 376 L C 0.213 177.054 176.870 -0.050 0.000 1.046 376 L CA -0.562 54.316 54.840 0.063 0.000 0.805 376 L CB 0.866 42.933 42.059 0.014 0.000 1.193 376 L HN 0.629 nan 8.230 nan 0.000 0.426 377 R N 3.025 123.446 120.500 -0.131 0.000 2.343 377 R HA 0.531 4.903 4.340 0.054 0.000 0.320 377 R C -0.989 175.201 176.300 -0.182 0.000 0.956 377 R CA -0.145 55.692 56.100 -0.439 0.000 0.836 377 R CB 1.826 31.630 30.300 -0.827 0.000 1.151 377 R HN 0.815 nan 8.270 nan 0.000 0.450 378 S N 1.762 117.388 115.700 -0.124 0.000 2.599 378 S HA 0.397 4.900 4.470 0.054 0.000 0.287 378 S C -0.709 173.955 174.600 0.107 0.000 1.105 378 S CA -0.958 57.234 58.200 -0.013 0.000 0.899 378 S CB 2.427 65.595 63.200 -0.053 0.000 1.100 378 S HN 0.637 nan 8.310 nan 0.000 0.482 379 E N 0.534 120.808 120.200 0.123 0.000 2.191 379 E HA 0.527 4.910 4.350 0.054 0.000 0.278 379 E C -2.036 174.645 176.600 0.136 0.000 0.972 379 E CA -0.684 55.773 56.400 0.094 0.000 0.804 379 E CB 1.013 30.727 29.700 0.022 0.000 1.110 379 E HN 0.665 nan 8.360 nan 0.000 0.394 380 Y N 2.264 122.511 120.300 -0.087 0.000 2.314 380 Y HA 0.341 4.924 4.550 0.054 0.000 0.317 380 Y C 0.050 175.917 175.900 -0.054 0.000 1.234 380 Y CA 0.055 58.118 58.100 -0.061 0.000 1.111 380 Y CB 1.629 40.069 38.460 -0.033 0.000 1.283 380 Y HN 0.702 nan 8.280 nan 0.000 0.418 381 G N 2.909 111.473 108.800 -0.393 0.000 2.198 381 G HA2 0.108 4.101 3.960 0.054 0.000 0.257 381 G HA3 0.108 4.101 3.960 0.054 0.000 0.257 381 G C 1.048 175.849 174.900 -0.165 0.000 1.042 381 G CA 0.968 45.880 45.100 -0.312 0.000 0.791 381 G HN 2.187 nan 8.290 nan 0.000 0.502 382 G N -2.333 106.373 108.800 -0.158 0.000 2.153 382 G HA2 0.075 4.068 3.960 0.054 0.000 0.252 382 G HA3 0.075 4.068 3.960 0.054 0.000 0.252 382 G C 0.258 175.061 174.900 -0.162 0.000 0.994 382 G CA 0.883 45.898 45.100 -0.143 0.000 0.698 382 G HN 1.894 nan 8.290 nan 0.000 0.521 383 S N -1.155 114.440 115.700 -0.175 0.000 2.537 383 S HA 0.733 5.236 4.470 0.054 0.000 0.270 383 S C -0.479 174.016 174.600 -0.175 0.000 1.142 383 S CA -0.862 57.243 58.200 -0.158 0.000 0.870 383 S CB 1.502 64.704 63.200 0.002 0.000 1.112 383 S HN 0.312 nan 8.310 nan 0.000 0.466 384 F N 1.858 121.789 119.950 -0.032 0.000 2.399 384 F HA 0.514 5.074 4.527 0.054 0.000 0.313 384 F C 1.168 176.834 175.800 -0.223 0.000 1.202 384 F CA -0.417 57.436 58.000 -0.244 0.000 1.192 384 F CB 0.506 39.170 39.000 -0.561 0.000 1.256 384 F HN 0.296 nan 8.300 nan 0.000 0.558 385 R N 1.045 121.444 120.500 -0.170 0.000 2.500 385 R HA 0.323 4.696 4.340 0.054 0.000 0.299 385 R C -1.915 174.231 176.300 -0.256 0.000 1.038 385 R CA -0.517 55.540 56.100 -0.072 0.000 0.903 385 R CB 0.948 31.281 30.300 0.056 0.000 1.177 385 R HN 0.347 nan 8.270 nan 0.000 0.455 386 F N 2.033 122.049 119.950 0.109 0.000 2.335 386 F HA 0.262 4.822 4.527 0.055 0.000 0.365 386 F C 0.607 176.485 175.800 0.131 0.000 1.122 386 F CA -0.554 57.487 58.000 0.069 0.000 1.151 386 F CB 1.354 40.403 39.000 0.083 0.000 1.282 386 F HN 0.296 nan 8.300 nan 0.000 0.513 387 S N 1.109 116.931 115.700 0.203 0.000 2.473 387 S HA 0.659 5.161 4.470 0.054 0.000 0.307 387 S C -0.469 174.241 174.600 0.183 0.000 1.094 387 S CA -0.789 57.535 58.200 0.206 0.000 1.070 387 S CB 1.801 65.146 63.200 0.241 0.000 1.019 387 S HN 0.417 nan 8.310 nan 0.000 0.480 388 S N 1.162 116.911 115.700 0.082 0.000 2.498 388 S HA 0.301 4.803 4.470 0.054 0.000 0.317 388 S C 0.416 174.934 174.600 -0.137 0.000 1.090 388 S CA -0.580 57.615 58.200 -0.008 0.000 1.089 388 S CB 1.292 64.448 63.200 -0.073 0.000 0.997 388 S HN 0.816 nan 8.310 nan 0.000 0.470 389 D N 4.627 125.053 120.400 0.043 0.000 2.219 389 D HA 0.017 4.690 4.640 0.054 0.000 0.205 389 D C 1.837 178.046 176.300 -0.151 0.000 0.970 389 D CA 1.515 55.553 54.000 0.063 0.000 0.851 389 D CB 0.040 40.932 40.800 0.153 0.000 0.943 389 D HN 0.624 nan 8.370 nan 0.000 0.488 390 A N 0.408 123.138 122.820 -0.150 0.000 1.929 390 A HA -0.015 4.338 4.320 0.054 0.000 0.216 390 A C 2.188 179.623 177.584 -0.249 0.000 1.176 390 A CA 1.378 53.320 52.037 -0.158 0.000 0.628 390 A CB -0.590 18.341 19.000 -0.114 0.000 0.816 390 A HN 0.509 nan 8.150 nan 0.000 0.444 391 I N -5.162 115.196 120.570 -0.353 0.000 4.025 391 I HA 0.252 4.455 4.170 0.054 0.000 0.336 391 I C -0.013 175.744 176.117 -0.601 0.000 1.390 391 I CA 0.358 61.420 61.300 -0.397 0.000 1.099 391 I CB 0.076 37.865 38.000 -0.351 0.000 1.049 391 I HN 0.045 nan 8.210 nan 0.000 0.394 392 S N 1.346 116.434 115.700 -1.021 0.000 3.608 392 S HA -0.147 4.356 4.470 0.054 0.000 0.382 392 S C 0.101 173.946 174.600 -1.258 0.000 0.945 392 S CA 0.971 58.087 58.200 -1.806 0.000 1.256 392 S CB -2.189 60.516 63.200 -0.825 0.000 0.913 392 S HN 0.763 nan 8.310 nan 0.000 0.518 393 T N 1.528 115.442 114.554 -1.066 0.000 2.971 393 T HA 0.567 4.950 4.350 0.054 0.000 0.304 393 T C -0.322 174.154 174.700 -0.373 0.000 1.038 393 T CA -0.587 61.145 62.100 -0.612 0.000 1.007 393 T CB 2.147 70.601 68.868 -0.691 0.000 1.055 393 T HN 0.182 nan 8.240 nan 0.000 0.451 394 T N 3.325 117.655 114.554 -0.374 0.000 2.847 394 T HA 0.583 4.966 4.350 0.054 0.000 0.291 394 T C -0.771 173.743 174.700 -0.311 0.000 0.998 394 T CA -0.455 61.538 62.100 -0.178 0.000 0.967 394 T CB 0.198 69.086 68.868 0.033 0.000 0.954 394 T HN 0.348 nan 8.240 nan 0.000 0.441 395 F N 2.218 122.256 119.950 0.147 0.000 2.397 395 F HA 0.581 5.141 4.527 0.054 0.000 0.331 395 F C 1.296 177.292 175.800 0.327 0.000 1.090 395 F CA -0.853 57.271 58.000 0.206 0.000 1.065 395 F CB 1.491 40.597 39.000 0.177 0.000 1.184 395 F HN 0.431 nan 8.300 nan 0.000 0.499 396 T N -1.087 113.766 114.554 0.499 0.000 2.856 396 T HA 0.823 5.206 4.350 0.054 0.000 0.283 396 T C -0.606 174.347 174.700 0.421 0.000 1.008 396 T CA -0.612 61.728 62.100 0.400 0.000 0.997 396 T CB 1.755 70.792 68.868 0.282 0.000 0.992 396 T HN 0.572 nan 8.240 nan 0.000 0.454 397 T N 2.371 117.171 114.554 0.411 0.000 2.982 397 T HA 0.417 4.799 4.350 0.054 0.000 0.321 397 T C -0.481 174.414 174.700 0.325 0.000 1.229 397 T CA -0.968 61.382 62.100 0.416 0.000 1.044 397 T CB 1.476 70.697 68.868 0.589 0.000 1.184 397 T HN 0.689 nan 8.240 nan 0.000 0.477 398 N N 1.101 119.969 118.700 0.279 0.000 2.273 398 N HA 0.099 4.872 4.740 0.054 0.000 0.227 398 N C 1.208 176.856 175.510 0.229 0.000 1.292 398 N CA -0.203 52.963 53.050 0.193 0.000 0.875 398 N CB 0.370 38.965 38.487 0.180 0.000 1.105 398 N HN 0.510 nan 8.380 nan 0.000 0.434 399 L N -0.484 120.777 121.223 0.065 0.000 2.478 399 L HA -0.022 4.351 4.340 0.054 0.000 0.223 399 L C 1.187 178.236 176.870 0.298 0.000 1.140 399 L CA 0.649 55.488 54.840 -0.002 0.000 0.842 399 L CB -0.117 41.836 42.059 -0.176 0.000 0.953 399 L HN 0.476 nan 8.230 nan 0.000 0.452 400 T N 0.738 115.452 114.554 0.266 0.000 2.743 400 T HA 0.213 4.595 4.350 0.054 0.000 0.292 400 T C 0.270 175.096 174.700 0.209 0.000 0.972 400 T CA -0.804 61.429 62.100 0.222 0.000 0.967 400 T CB 0.526 69.468 68.868 0.124 0.000 0.926 400 T HN 0.328 nan 8.240 nan 0.000 0.459 401 E N 4.144 124.370 120.200 0.044 0.000 2.416 401 E HA 0.125 4.508 4.350 0.054 0.000 0.254 401 E C -0.858 175.673 176.600 -0.115 0.000 1.241 401 E CA -0.714 55.424 56.400 -0.436 0.000 0.969 401 E CB 0.364 29.526 29.700 -0.898 0.000 0.999 401 E HN 0.621 nan 8.360 nan 0.000 0.481 402 Y N 1.115 121.268 120.300 -0.245 0.000 2.323 402 Y HA 0.284 4.867 4.550 0.054 0.000 0.331 402 Y C -2.131 173.723 175.900 -0.076 0.000 1.092 402 Y CA -2.710 55.335 58.100 -0.091 0.000 1.150 402 Y CB 1.390 39.824 38.460 -0.044 0.000 1.200 402 Y HN 0.379 nan 8.280 nan 0.000 0.472 403 P HA 0.076 nan 4.420 nan 0.000 0.284 403 P C 0.187 177.256 177.300 -0.385 0.000 1.343 403 P CA -0.139 62.714 63.100 -0.412 0.000 0.826 403 P CB 1.295 32.748 31.700 -0.412 0.000 0.956 404 L N 3.611 124.712 121.223 -0.203 0.000 2.450 404 L HA -0.174 4.199 4.340 0.054 0.000 0.224 404 L C 2.298 179.074 176.870 -0.157 0.000 1.149 404 L CA 1.822 56.549 54.840 -0.188 0.000 0.816 404 L CB -0.899 40.959 42.059 -0.336 0.000 0.932 404 L HN 0.360 nan 8.230 nan 0.000 0.449 405 S N -1.452 114.151 115.700 -0.162 0.000 2.414 405 S HA -0.186 4.317 4.470 0.054 0.000 0.227 405 S C 2.116 176.650 174.600 -0.110 0.000 1.022 405 S CA 0.398 58.525 58.200 -0.122 0.000 0.958 405 S CB -0.489 62.646 63.200 -0.109 0.000 0.797 405 S HN 0.466 nan 8.310 nan 0.000 0.493 406 R N 1.110 121.513 120.500 -0.162 0.000 2.357 406 R HA 0.135 4.508 4.340 0.054 0.000 0.202 406 R C -0.424 175.864 176.300 -0.020 0.000 1.047 406 R CA 0.141 56.168 56.100 -0.121 0.000 1.034 406 R CB -0.236 29.925 30.300 -0.231 0.000 0.875 406 R HN 0.303 nan 8.270 nan 0.000 0.473 407 V N 1.542 121.452 119.914 -0.006 0.000 2.546 407 V HA 0.022 4.175 4.120 0.054 0.000 0.284 407 V C -0.171 175.924 176.094 0.003 0.000 1.050 407 V CA -0.568 61.749 62.300 0.029 0.000 0.981 407 V CB 1.480 33.309 31.823 0.010 0.000 0.990 407 V HN 0.094 nan 8.190 nan 0.000 0.474 408 D N 4.317 124.733 120.400 0.025 0.000 2.280 408 D HA 0.342 5.014 4.640 0.054 0.000 0.243 408 D C 0.429 176.762 176.300 0.054 0.000 1.129 408 D CA -0.242 53.790 54.000 0.054 0.000 0.848 408 D CB 0.442 41.314 40.800 0.120 0.000 1.107 408 D HN 0.515 nan 8.370 nan 0.000 0.471 409 L N 3.147 124.382 121.223 0.019 0.000 3.795 409 L HA -0.194 4.179 4.340 0.054 0.000 0.489 409 L C 0.663 177.517 176.870 -0.026 0.000 1.259 409 L CA 0.659 55.492 54.840 -0.012 0.000 0.765 409 L CB -1.114 40.961 42.059 0.026 0.000 1.519 409 L HN 0.647 nan 8.230 nan 0.000 0.842 410 G N -0.989 107.777 108.800 -0.056 0.000 4.873 410 G HA2 0.409 4.401 3.960 0.054 0.000 0.314 410 G HA3 0.409 4.401 3.960 0.054 0.000 0.314 410 G C 0.414 175.246 174.900 -0.114 0.000 1.426 410 G CA -0.281 44.769 45.100 -0.084 0.000 1.136 410 G HN 0.270 nan 8.290 nan 0.000 0.589 411 D N 0.182 120.527 120.400 -0.092 0.000 2.162 411 D HA -0.101 4.571 4.640 0.054 0.000 0.203 411 D C 2.764 179.025 176.300 -0.065 0.000 0.967 411 D CA 1.268 55.215 54.000 -0.088 0.000 0.840 411 D CB -0.040 40.709 40.800 -0.085 0.000 0.972 411 D HN 0.472 nan 8.370 nan 0.000 0.482 412 c N 0.221 118.801 118.600 -0.034 0.000 2.419 412 c HA 0.020 4.623 4.570 0.054 0.000 0.283 412 c C 2.546 176.663 174.090 0.045 0.000 1.373 412 c CA -0.359 55.986 56.329 0.027 0.000 1.781 412 c CB -1.443 41.111 42.510 0.072 0.000 1.886 412 c HN 0.194 nan 8.230 nan 0.000 0.520 413 I N 2.296 122.811 120.570 -0.091 0.000 2.039 413 I HA -0.108 4.095 4.170 0.054 0.000 0.233 413 I C 3.087 179.130 176.117 -0.123 0.000 1.040 413 I CA 2.143 63.253 61.300 -0.317 0.000 1.308 413 I CB -1.287 36.359 38.000 -0.591 0.000 1.035 413 I HN 0.475 nan 8.210 nan 0.000 0.392 414 G N 0.371 109.085 108.800 -0.144 0.000 2.529 414 G HA2 -0.389 3.604 3.960 0.054 0.000 0.219 414 G HA3 -0.389 3.604 3.960 0.054 0.000 0.219 414 G C 1.918 176.868 174.900 0.083 0.000 1.177 414 G CA 2.022 47.119 45.100 -0.005 0.000 0.773 414 G HN 0.444 nan 8.290 nan 0.000 0.573 415 K N 0.918 121.350 120.400 0.053 0.000 1.978 415 K HA -0.157 4.195 4.320 0.054 0.000 0.214 415 K C 2.150 178.820 176.600 0.116 0.000 1.049 415 K CA 2.188 58.518 56.287 0.071 0.000 0.939 415 K CB -1.339 31.189 32.500 0.048 0.000 0.721 415 K HN 0.343 nan 8.250 nan 0.000 0.441 416 D N 0.202 120.696 120.400 0.157 0.000 2.149 416 D HA -0.074 4.598 4.640 0.054 0.000 0.198 416 D C 2.171 178.615 176.300 0.240 0.000 0.990 416 D CA 1.595 55.715 54.000 0.200 0.000 0.839 416 D CB -0.451 40.515 40.800 0.276 0.000 0.948 416 D HN 0.551 nan 8.370 nan 0.000 0.460 417 A N 1.287 124.305 122.820 0.331 0.000 1.845 417 A HA -0.197 4.156 4.320 0.054 0.000 0.215 417 A C 2.222 179.916 177.584 0.183 0.000 1.195 417 A CA 1.404 53.640 52.037 0.332 0.000 0.616 417 A CB -0.469 18.785 19.000 0.423 0.000 0.832 417 A HN 0.102 nan 8.150 nan 0.000 0.443 418 R N -0.401 120.190 120.500 0.150 0.000 2.088 418 R HA -0.168 4.204 4.340 0.054 0.000 0.232 418 R C 1.872 178.221 176.300 0.081 0.000 1.136 418 R CA 1.756 57.913 56.100 0.095 0.000 0.926 418 R CB -0.732 29.617 30.300 0.082 0.000 0.837 418 R HN 0.456 nan 8.270 nan 0.000 0.429 419 D N 0.199 120.648 120.400 0.083 0.000 2.203 419 D HA -0.186 4.486 4.640 0.054 0.000 0.199 419 D C 1.698 178.038 176.300 0.066 0.000 0.997 419 D CA 1.633 55.674 54.000 0.069 0.000 0.863 419 D CB -0.184 40.655 40.800 0.065 0.000 0.928 419 D HN 0.352 nan 8.370 nan 0.000 0.458 420 A N 0.076 122.942 122.820 0.076 0.000 1.841 420 A HA -0.138 4.214 4.320 0.054 0.000 0.214 420 A C 2.234 179.855 177.584 0.062 0.000 1.195 420 A CA 1.370 53.444 52.037 0.061 0.000 0.611 420 A CB -0.575 18.463 19.000 0.062 0.000 0.835 420 A HN 0.123 nan 8.150 nan 0.000 0.443 421 M N -0.244 119.397 119.600 0.068 0.000 2.065 421 M HA -0.181 4.332 4.480 0.054 0.000 0.259 421 M C 1.630 177.985 176.300 0.092 0.000 1.069 421 M CA 1.842 57.180 55.300 0.064 0.000 1.110 421 M CB -0.792 31.824 32.600 0.027 0.000 1.328 421 M HN 0.332 nan 8.290 nan 0.000 0.405 422 D N -0.083 120.365 120.400 0.079 0.000 2.190 422 D HA -0.186 4.486 4.640 0.054 0.000 0.200 422 D C 1.914 178.284 176.300 0.116 0.000 0.992 422 D CA 1.222 55.282 54.000 0.100 0.000 0.854 422 D CB -0.494 40.349 40.800 0.073 0.000 0.936 422 D HN 0.393 nan 8.370 nan 0.000 0.462 423 R N 0.385 120.936 120.500 0.083 0.000 2.115 423 R HA -0.019 4.354 4.340 0.054 0.000 0.226 423 R C 2.209 178.543 176.300 0.057 0.000 1.100 423 R CA 0.648 56.785 56.100 0.061 0.000 0.980 423 R CB -0.059 30.266 30.300 0.042 0.000 0.875 423 R HN 0.162 nan 8.270 nan 0.000 0.445 424 I N -0.233 120.386 120.570 0.081 0.000 2.270 424 I HA -0.177 4.026 4.170 0.054 0.000 0.239 424 I C 2.032 178.206 176.117 0.096 0.000 1.080 424 I CA 0.767 62.109 61.300 0.071 0.000 1.383 424 I CB -0.405 37.649 38.000 0.091 0.000 1.097 424 I HN 0.117 nan 8.210 nan 0.000 0.420 425 F N 2.243 122.221 119.950 0.047 0.000 2.192 425 F HA -0.255 4.305 4.527 0.054 0.000 0.301 425 F C 2.382 178.207 175.800 0.042 0.000 1.079 425 F CA 1.338 59.388 58.000 0.083 0.000 1.303 425 F CB -0.200 38.848 39.000 0.080 0.000 1.024 425 F HN 0.017 nan 8.300 nan 0.000 0.494 426 A N 0.148 123.011 122.820 0.071 0.000 2.015 426 A HA -0.159 4.193 4.320 0.054 0.000 0.219 426 A C 2.365 179.878 177.584 -0.118 0.000 1.163 426 A CA 1.598 53.624 52.037 -0.018 0.000 0.646 426 A CB -0.690 18.343 19.000 0.055 0.000 0.806 426 A HN 0.513 nan 8.150 nan 0.000 0.448 427 R N -1.334 119.090 120.500 -0.127 0.000 2.105 427 R HA 0.041 4.414 4.340 0.054 0.000 0.214 427 R C 2.476 178.631 176.300 -0.241 0.000 1.091 427 R CA 1.195 57.206 56.100 -0.148 0.000 1.007 427 R CB -0.086 30.148 30.300 -0.110 0.000 0.912 427 R HN 0.455 nan 8.270 nan 0.000 0.450 428 R N -0.072 120.216 120.500 -0.353 0.000 2.015 428 R HA 0.060 4.433 4.340 0.054 0.000 0.212 428 R C 1.645 177.582 176.300 -0.605 0.000 1.304 428 R CA 1.176 56.933 56.100 -0.571 0.000 1.040 428 R CB -1.415 28.332 30.300 -0.922 0.000 0.915 428 R HN 0.368 nan 8.270 nan 0.000 0.465 429 Y N 2.017 122.125 120.300 -0.320 0.000 2.470 429 Y HA 0.042 4.624 4.550 0.054 0.000 0.284 429 Y C 2.049 177.435 175.900 -0.858 0.000 1.188 429 Y CA -0.087 57.842 58.100 -0.286 0.000 1.269 429 Y CB 0.013 38.476 38.460 0.004 0.000 1.094 429 Y HN 0.527 nan 8.280 nan 0.000 0.518 430 N N 1.559 119.609 118.700 -1.084 0.000 2.096 430 N HA -0.285 4.488 4.740 0.054 0.000 0.195 430 N C 1.574 176.892 175.510 -0.320 0.000 1.017 430 N CA 2.031 54.461 53.050 -1.034 0.000 0.870 430 N CB -0.535 37.680 38.487 -0.452 0.000 1.024 430 N HN 0.370 nan 8.380 nan 0.000 0.434 431 A N -0.597 122.124 122.820 -0.166 0.000 2.140 431 A HA 0.126 4.479 4.320 0.054 0.000 0.209 431 A C 2.122 179.725 177.584 0.031 0.000 1.181 431 A CA 1.039 53.062 52.037 -0.024 0.000 0.824 431 A CB -0.398 18.582 19.000 -0.033 0.000 0.879 431 A HN 0.593 nan 8.150 nan 0.000 0.480 432 T N -3.316 111.282 114.554 0.073 0.000 3.051 432 T HA 0.270 4.653 4.350 0.054 0.000 0.255 432 T C 0.757 175.393 174.700 -0.106 0.000 1.085 432 T CA 0.699 62.828 62.100 0.049 0.000 1.109 432 T CB -0.174 68.814 68.868 0.200 0.000 0.921 432 T HN 0.459 nan 8.240 nan 0.000 0.488 433 H N -0.506 118.714 119.070 0.250 0.000 3.043 433 H HA 0.817 5.406 4.556 0.055 0.000 0.302 433 H C -0.998 174.542 175.328 0.353 0.000 1.506 433 H CA -1.189 55.022 56.048 0.271 0.000 1.282 433 H CB 1.379 31.275 29.762 0.224 0.000 1.914 433 H HN 0.106 nan 8.280 nan 0.000 0.625 434 I N 0.247 120.980 120.570 0.271 0.000 2.752 434 I HA 0.253 4.456 4.170 0.054 0.000 0.295 434 I C -0.978 175.008 176.117 -0.218 0.000 1.219 434 I CA -0.980 60.327 61.300 0.011 0.000 1.030 434 I CB 2.417 40.425 38.000 0.014 0.000 1.259 434 I HN 0.212 nan 8.210 nan 0.000 0.423 435 K N 3.852 124.031 120.400 -0.368 0.000 2.349 435 K HA 0.313 4.666 4.320 0.054 0.000 0.288 435 K C -0.642 175.763 176.600 -0.325 0.000 1.058 435 K CA -0.354 55.714 56.287 -0.365 0.000 0.953 435 K CB 1.209 33.487 32.500 -0.370 0.000 0.997 435 K HN 0.278 nan 8.250 nan 0.000 0.477 436 V N 4.111 123.807 119.914 -0.363 0.000 2.267 436 V HA 0.207 4.359 4.120 0.054 0.000 0.254 436 V C 0.806 176.690 176.094 -0.351 0.000 1.144 436 V CA 0.323 62.375 62.300 -0.413 0.000 0.992 436 V CB -0.607 30.991 31.823 -0.374 0.000 1.199 436 V HN 1.111 nan 8.190 nan 0.000 0.493 437 G N 4.327 112.959 108.800 -0.281 0.000 2.693 437 G HA2 -0.218 3.775 3.960 0.054 0.000 0.226 437 G HA3 -0.218 3.775 3.960 0.054 0.000 0.226 437 G C -0.363 174.438 174.900 -0.165 0.000 1.354 437 G CA -0.408 44.517 45.100 -0.290 0.000 0.873 437 G HN 0.604 nan 8.290 nan 0.000 0.562 438 Q N 0.671 120.402 119.800 -0.116 0.000 2.299 438 Q HA 0.442 4.815 4.340 0.054 0.000 0.246 438 Q C -1.905 174.030 176.000 -0.108 0.000 0.935 438 Q CA -1.440 54.318 55.803 -0.076 0.000 0.887 438 Q CB 0.901 29.628 28.738 -0.018 0.000 1.223 438 Q HN 0.372 nan 8.270 nan 0.000 0.439 439 P HA -0.100 nan 4.420 nan 0.000 0.269 439 P C -1.297 175.837 177.300 -0.276 0.000 1.217 439 P CA 0.391 63.359 63.100 -0.220 0.000 0.783 439 P CB 0.414 31.978 31.700 -0.227 0.000 0.898 440 Q N 0.025 119.588 119.800 -0.395 0.000 2.553 440 Q HA 0.612 4.985 4.340 0.054 0.000 0.293 440 Q C -1.607 174.074 176.000 -0.531 0.000 1.038 440 Q CA -0.911 54.687 55.803 -0.343 0.000 0.777 440 Q CB 1.445 30.174 28.738 -0.016 0.000 1.487 440 Q HN 0.300 nan 8.270 nan 0.000 0.426 441 Y N -0.514 119.773 120.300 -0.023 0.000 2.442 441 Y HA 0.610 5.193 4.550 0.055 0.000 0.344 441 Y C -1.307 174.510 175.900 -0.138 0.000 0.976 441 Y CA -0.797 57.306 58.100 0.005 0.000 1.040 441 Y CB 1.810 40.264 38.460 -0.011 0.000 1.228 441 Y HN 0.555 nan 8.280 nan 0.000 0.451 442 Y N 1.804 122.173 120.300 0.115 0.000 2.545 442 Y HA 0.584 5.166 4.550 0.054 0.000 0.348 442 Y C -1.060 174.821 175.900 -0.031 0.000 1.002 442 Y CA -1.241 56.907 58.100 0.079 0.000 1.039 442 Y CB 2.020 40.480 38.460 0.001 0.000 1.271 442 Y HN 0.508 nan 8.280 nan 0.000 0.467 443 L N 2.796 124.114 121.223 0.158 0.000 2.277 443 L HA 0.813 5.186 4.340 0.054 0.000 0.284 443 L C -0.257 176.697 176.870 0.139 0.000 1.028 443 L CA -0.358 54.479 54.840 -0.005 0.000 0.835 443 L CB -0.039 41.920 42.059 -0.167 0.000 1.215 443 L HN 0.693 nan 8.230 nan 0.000 0.425 444 A N 4.198 127.105 122.820 0.146 0.000 2.286 444 A HA 0.457 4.809 4.320 0.054 0.000 0.286 444 A C 0.081 177.872 177.584 0.345 0.000 1.097 444 A CA -0.594 51.614 52.037 0.285 0.000 0.821 444 A CB 0.165 19.346 19.000 0.302 0.000 1.076 444 A HN 0.849 nan 8.150 nan 0.000 0.490 445 N N -0.484 118.453 118.700 0.395 0.000 2.416 445 N HA 0.365 5.137 4.740 0.054 0.000 0.246 445 N C 1.093 176.933 175.510 0.550 0.000 1.260 445 N CA 1.192 54.451 53.050 0.347 0.000 0.897 445 N CB 0.324 38.977 38.487 0.278 0.000 1.110 445 N HN 1.156 nan 8.380 nan 0.000 0.439 446 G N 0.299 109.295 108.800 0.327 0.000 2.195 446 G HA2 -0.190 3.803 3.960 0.054 0.000 0.246 446 G HA3 -0.190 3.803 3.960 0.054 0.000 0.246 446 G C 0.633 175.593 174.900 0.101 0.000 0.984 446 G CA 0.182 45.549 45.100 0.445 0.000 0.633 446 G HN 1.305 nan 8.290 nan 0.000 0.525 447 G N -1.081 107.763 108.800 0.072 0.000 2.291 447 G HA2 0.004 3.996 3.960 0.054 0.000 0.271 447 G HA3 0.004 3.996 3.960 0.054 0.000 0.271 447 G C -0.070 174.612 174.900 -0.363 0.000 1.099 447 G CA 0.307 45.306 45.100 -0.168 0.000 0.919 447 G HN 1.293 nan 8.290 nan 0.000 0.496 448 F N -0.935 119.034 119.950 0.032 0.000 2.482 448 F HA 0.691 5.251 4.527 0.055 0.000 0.331 448 F C 0.349 176.090 175.800 -0.098 0.000 1.115 448 F CA -1.329 56.664 58.000 -0.012 0.000 0.955 448 F CB 1.829 40.822 39.000 -0.011 0.000 1.136 448 F HN 0.126 nan 8.300 nan 0.000 0.452 449 L N 4.723 126.000 121.223 0.090 0.000 2.312 449 L HA 0.583 4.956 4.340 0.054 0.000 0.281 449 L C -0.654 176.268 176.870 0.087 0.000 1.070 449 L CA -0.278 54.578 54.840 0.027 0.000 0.805 449 L CB 0.772 42.822 42.059 -0.014 0.000 1.174 449 L HN 0.436 nan 8.230 nan 0.000 0.434 450 I N 5.149 125.725 120.570 0.010 0.000 2.420 450 I HA 0.454 4.656 4.170 0.054 0.000 0.282 450 I C -0.130 176.035 176.117 0.079 0.000 1.019 450 I CA -0.704 60.550 61.300 -0.077 0.000 1.130 450 I CB 1.535 39.224 38.000 -0.518 0.000 1.262 450 I HN 0.693 nan 8.210 nan 0.000 0.454 451 A N 6.258 129.201 122.820 0.205 0.000 2.362 451 A HA 0.531 4.884 4.320 0.054 0.000 0.276 451 A C -1.315 176.312 177.584 0.072 0.000 1.153 451 A CA 0.064 52.140 52.037 0.065 0.000 0.813 451 A CB 0.270 19.418 19.000 0.247 0.000 1.081 451 A HN 0.618 nan 8.150 nan 0.000 0.507 452 Y N 1.253 121.447 120.300 -0.176 0.000 2.442 452 Y HA 0.532 5.114 4.550 0.054 0.000 0.344 452 Y C -0.404 175.426 175.900 -0.116 0.000 0.976 452 Y CA -0.851 57.198 58.100 -0.086 0.000 1.040 452 Y CB 2.249 40.709 38.460 0.001 0.000 1.228 452 Y HN 0.671 nan 8.280 nan 0.000 0.451 453 Q N 7.786 127.226 119.800 -0.599 0.000 2.381 453 Q HA 0.514 4.886 4.340 0.054 0.000 0.263 453 Q C -2.885 172.671 176.000 -0.740 0.000 1.030 453 Q CA -2.555 52.938 55.803 -0.515 0.000 0.772 453 Q CB 1.578 30.121 28.738 -0.326 0.000 1.232 453 Q HN 0.305 nan 8.270 nan 0.000 0.476 454 P HA 0.020 nan 4.420 nan 0.000 0.267 454 P C -0.817 176.272 177.300 -0.352 0.000 1.209 454 P CA 0.379 63.221 63.100 -0.430 0.000 0.763 454 P CB 0.541 32.103 31.700 -0.231 0.000 0.816 455 L N 3.253 124.296 121.223 -0.300 0.000 2.376 455 L HA 0.686 5.058 4.340 0.054 0.000 0.267 455 L C -0.169 176.623 176.870 -0.130 0.000 1.035 455 L CA -1.037 53.665 54.840 -0.230 0.000 0.800 455 L CB 0.974 42.857 42.059 -0.293 0.000 1.290 455 L HN 0.202 nan 8.230 nan 0.000 0.462 456 L N 0.235 121.440 121.223 -0.029 0.000 2.588 456 L HA 0.286 4.658 4.340 0.054 0.000 0.263 456 L C -0.298 176.630 176.870 0.098 0.000 0.935 456 L CA -0.127 54.718 54.840 0.008 0.000 0.891 456 L CB 2.099 44.078 42.059 -0.133 0.000 1.318 456 L HN 0.658 nan 8.230 nan 0.000 0.409 457 S N 2.716 118.455 115.700 0.065 0.000 2.572 457 S HA 0.204 4.706 4.470 0.054 0.000 0.279 457 S C 0.902 175.439 174.600 -0.105 0.000 1.341 457 S CA -0.436 57.644 58.200 -0.200 0.000 1.043 457 S CB 0.571 63.668 63.200 -0.172 0.000 0.887 457 S HN 0.695 nan 8.310 nan 0.000 0.516 458 N N 2.319 120.941 118.700 -0.130 0.000 2.104 458 N HA -0.113 4.660 4.740 0.054 0.000 0.190 458 N C 1.716 177.217 175.510 -0.014 0.000 1.024 458 N CA 1.780 54.812 53.050 -0.030 0.000 0.853 458 N CB -1.188 37.286 38.487 -0.022 0.000 1.008 458 N HN 0.777 nan 8.380 nan 0.000 0.424 459 T N 1.869 116.401 114.554 -0.037 0.000 2.685 459 T HA -0.101 4.282 4.350 0.054 0.000 0.268 459 T C 1.465 176.169 174.700 0.006 0.000 1.034 459 T CA 0.913 63.005 62.100 -0.013 0.000 1.149 459 T CB -0.160 68.697 68.868 -0.019 0.000 0.860 459 T HN 0.240 nan 8.240 nan 0.000 0.449 460 L N 0.781 122.008 121.223 0.007 0.000 2.978 460 L HA 0.476 4.849 4.340 0.054 0.000 0.239 460 L C 2.147 179.045 176.870 0.046 0.000 1.293 460 L CA -0.434 54.421 54.840 0.025 0.000 1.085 460 L CB -0.478 41.595 42.059 0.022 0.000 1.432 460 L HN 0.132 nan 8.230 nan 0.000 0.512 461 A N 0.473 123.328 122.820 0.059 0.000 1.986 461 A HA -0.217 4.136 4.320 0.054 0.000 0.220 461 A C 2.083 179.747 177.584 0.133 0.000 1.171 461 A CA 1.685 53.789 52.037 0.110 0.000 0.640 461 A CB -0.130 18.934 19.000 0.106 0.000 0.811 461 A HN 0.509 nan 8.150 nan 0.000 0.451 462 E N 0.180 120.431 120.200 0.086 0.000 2.171 462 E HA -0.169 4.214 4.350 0.054 0.000 0.197 462 E C 1.621 178.278 176.600 0.096 0.000 0.997 462 E CA 1.072 57.518 56.400 0.076 0.000 0.810 462 E CB -0.440 29.289 29.700 0.049 0.000 0.738 462 E HN 0.660 nan 8.360 nan 0.000 0.467 463 L N -0.338 120.945 121.223 0.099 0.000 2.478 463 L HA -0.044 4.328 4.340 0.054 0.000 0.223 463 L C 1.947 178.914 176.870 0.162 0.000 1.140 463 L CA 0.312 55.212 54.840 0.100 0.000 0.842 463 L CB -0.253 41.844 42.059 0.065 0.000 0.953 463 L HN 0.239 nan 8.230 nan 0.000 0.452 464 Y N 0.418 120.746 120.300 0.046 0.000 2.030 464 Y HA -0.426 4.156 4.550 0.054 0.000 0.272 464 Y C 2.476 178.425 175.900 0.082 0.000 1.185 464 Y CA 2.050 60.189 58.100 0.066 0.000 1.120 464 Y CB -0.031 38.461 38.460 0.054 0.000 0.955 464 Y HN -0.088 nan 8.280 nan 0.000 0.495 465 V N 0.261 120.356 119.914 0.301 0.000 2.252 465 V HA -0.404 3.748 4.120 0.054 0.000 0.249 465 V C 2.820 179.008 176.094 0.158 0.000 1.056 465 V CA 2.784 65.170 62.300 0.143 0.000 1.022 465 V CB -1.740 30.104 31.823 0.034 0.000 0.641 465 V HN 0.578 nan 8.190 nan 0.000 0.445 466 R N -0.138 120.443 120.500 0.134 0.000 2.075 466 R HA -0.183 4.190 4.340 0.054 0.000 0.230 466 R C 2.199 178.580 176.300 0.135 0.000 1.140 466 R CA 1.802 57.968 56.100 0.110 0.000 0.928 466 R CB -1.302 29.047 30.300 0.081 0.000 0.834 466 R HN 0.590 nan 8.270 nan 0.000 0.429 467 E N -0.135 120.143 120.200 0.131 0.000 2.070 467 E HA -0.230 4.153 4.350 0.054 0.000 0.197 467 E C 1.918 178.604 176.600 0.144 0.000 1.004 467 E CA 1.833 58.297 56.400 0.106 0.000 0.805 467 E CB -0.665 29.067 29.700 0.054 0.000 0.744 467 E HN 0.872 nan 8.360 nan 0.000 0.451 468 H N 0.483 119.607 119.070 0.090 0.000 2.325 468 H HA -0.156 4.433 4.556 0.055 0.000 0.293 468 H C 2.366 177.750 175.328 0.093 0.000 1.106 468 H CA 1.963 58.077 56.048 0.110 0.000 1.247 468 H CB -0.148 29.769 29.762 0.259 0.000 1.359 468 H HN 0.057 nan 8.280 nan 0.000 0.488 469 L N 0.053 121.483 121.223 0.345 0.000 1.970 469 L HA -0.212 4.161 4.340 0.054 0.000 0.212 469 L C 2.881 179.850 176.870 0.166 0.000 1.071 469 L CA 1.671 56.656 54.840 0.240 0.000 0.751 469 L CB -0.483 41.664 42.059 0.147 0.000 0.889 469 L HN 0.333 nan 8.230 nan 0.000 0.432 470 R N -0.305 120.277 120.500 0.136 0.000 2.193 470 R HA -0.144 4.228 4.340 0.054 0.000 0.229 470 R C 2.074 178.451 176.300 0.127 0.000 1.110 470 R CA 0.818 56.992 56.100 0.123 0.000 0.988 470 R CB 0.064 30.432 30.300 0.112 0.000 0.871 470 R HN 0.393 nan 8.270 nan 0.000 0.458 471 E N 0.284 120.542 120.200 0.096 0.000 2.107 471 E HA -0.168 4.214 4.350 0.054 0.000 0.191 471 E C 1.783 178.427 176.600 0.072 0.000 0.982 471 E CA 1.004 57.441 56.400 0.062 0.000 0.809 471 E CB 0.020 29.697 29.700 -0.038 0.000 0.756 471 E HN 0.487 nan 8.360 nan 0.000 0.459 472 Q N 0.307 120.151 119.800 0.074 0.000 2.311 472 Q HA -0.016 4.357 4.340 0.054 0.000 0.203 472 Q C 2.160 178.223 176.000 0.105 0.000 0.954 472 Q CA 0.716 56.571 55.803 0.086 0.000 0.885 472 Q CB -0.010 28.800 28.738 0.121 0.000 0.963 472 Q HN 0.085 nan 8.270 nan 0.000 0.471 473 S N 1.000 116.772 115.700 0.120 0.000 2.402 473 S HA -0.271 4.232 4.470 0.054 0.000 0.233 473 S C 2.254 176.939 174.600 0.142 0.000 1.030 473 S CA 1.670 59.943 58.200 0.121 0.000 1.003 473 S CB -0.137 63.139 63.200 0.126 0.000 0.813 473 S HN 0.505 nan 8.310 nan 0.000 0.477 474 R N 1.191 121.801 120.500 0.183 0.000 2.096 474 R HA 0.112 4.484 4.340 0.054 0.000 0.235 474 R C 1.556 177.935 176.300 0.132 0.000 1.127 474 R CA 1.592 57.832 56.100 0.233 0.000 0.968 474 R CB -1.158 29.352 30.300 0.351 0.000 0.861 474 R HN 0.660 nan 8.270 nan 0.000 0.440 493 E N 3.877 124.096 120.200 0.032 0.000 2.428 493 E HA 0.840 5.222 4.350 0.054 0.000 0.259 493 E C -0.835 175.781 176.600 0.028 0.000 0.930 493 E CA -1.321 55.100 56.400 0.035 0.000 0.823 493 E CB 2.830 32.553 29.700 0.038 0.000 1.403 493 E HN 0.436 nan 8.360 nan 0.000 0.415 494 R N 0.531 121.025 120.500 -0.010 0.000 2.740 494 R HA 0.500 4.873 4.340 0.054 0.000 0.282 494 R C -0.920 175.334 176.300 -0.076 0.000 0.969 494 R CA -0.777 55.283 56.100 -0.066 0.000 0.918 494 R CB 1.420 31.615 30.300 -0.175 0.000 1.175 494 R HN 0.577 nan 8.270 nan 0.000 0.464 495 I N 2.880 123.392 120.570 -0.097 0.000 2.353 495 I HA 0.284 4.487 4.170 0.054 0.000 0.293 495 I C 0.451 176.478 176.117 -0.149 0.000 0.992 495 I CA -0.335 60.894 61.300 -0.119 0.000 1.268 495 I CB 1.515 39.425 38.000 -0.151 0.000 1.387 495 I HN 0.555 nan 8.210 nan 0.000 0.478 496 K N 3.884 124.196 120.400 -0.147 0.000 2.156 496 K HA 0.696 5.049 4.320 0.054 0.000 0.271 496 K C -0.376 176.093 176.600 -0.219 0.000 0.995 496 K CA -0.550 55.640 56.287 -0.162 0.000 0.890 496 K CB 1.264 33.690 32.500 -0.123 0.000 1.073 496 K HN 0.641 nan 8.250 nan 0.000 0.454 497 T N 1.384 115.777 114.554 -0.269 0.000 2.824 497 T HA 0.370 4.753 4.350 0.054 0.000 0.282 497 T C 0.379 174.903 174.700 -0.294 0.000 0.993 497 T CA -0.357 61.483 62.100 -0.432 0.000 0.967 497 T CB 1.497 70.008 68.868 -0.595 0.000 0.960 497 T HN 0.789 nan 8.240 nan 0.000 0.441 498 T N 1.082 115.501 114.554 -0.224 0.000 2.748 498 T HA 0.114 4.497 4.350 0.054 0.000 0.304 498 T C 1.263 175.962 174.700 -0.001 0.000 1.041 498 T CA -0.192 61.889 62.100 -0.031 0.000 1.033 498 T CB 0.293 69.239 68.868 0.130 0.000 0.995 498 T HN 0.481 nan 8.240 nan 0.000 0.536 499 S N 0.808 116.532 115.700 0.041 0.000 2.497 499 S HA 0.210 4.712 4.470 0.054 0.000 0.218 499 S C 0.700 175.361 174.600 0.101 0.000 1.023 499 S CA -0.241 57.975 58.200 0.026 0.000 0.913 499 S CB 0.290 63.491 63.200 0.002 0.000 0.800 499 S HN 0.698 nan 8.310 nan 0.000 0.505 500 S N 1.165 116.970 115.700 0.175 0.000 2.442 500 S HA 0.458 4.961 4.470 0.054 0.000 0.297 500 S C 0.159 174.959 174.600 0.333 0.000 1.131 500 S CA -0.597 57.728 58.200 0.208 0.000 1.092 500 S CB 0.785 64.094 63.200 0.181 0.000 0.998 500 S HN 0.211 nan 8.310 nan 0.000 0.478 501 I N 4.668 125.350 120.570 0.185 0.000 3.928 501 I HA 0.290 4.493 4.170 0.054 0.000 0.335 501 I C 1.457 177.443 176.117 -0.219 0.000 1.325 501 I CA 0.327 61.618 61.300 -0.014 0.000 1.107 501 I CB -0.211 37.821 38.000 0.054 0.000 1.014 501 I HN 0.647 nan 8.210 nan 0.000 0.400 502 E N 1.194 121.393 120.200 -0.000 0.000 2.038 502 E HA -0.297 4.086 4.350 0.054 0.000 0.195 502 E C 2.108 178.662 176.600 -0.076 0.000 1.000 502 E CA 2.167 58.553 56.400 -0.022 0.000 0.803 502 E CB -1.136 28.601 29.700 0.061 0.000 0.750 502 E HN 0.683 nan 8.360 nan 0.000 0.448 503 F N 0.976 120.919 119.950 -0.012 0.000 2.184 503 F HA -0.165 4.394 4.527 0.054 0.000 0.301 503 F C 2.247 178.020 175.800 -0.045 0.000 1.076 503 F CA 1.325 59.314 58.000 -0.018 0.000 1.295 503 F CB -0.704 38.302 39.000 0.010 0.000 1.026 503 F HN -0.002 nan 8.300 nan 0.000 0.494 504 A N 0.857 123.070 122.820 -1.012 0.000 1.970 504 A HA 0.022 4.374 4.320 0.054 0.000 0.216 504 A C 2.365 179.682 177.584 -0.446 0.000 1.170 504 A CA 0.820 52.376 52.037 -0.803 0.000 0.645 504 A CB -0.531 17.747 19.000 -1.203 0.000 0.816 504 A HN 0.455 nan 8.150 nan 0.000 0.447 505 R N -0.552 119.730 120.500 -0.363 0.000 2.073 505 R HA 0.076 4.448 4.340 0.054 0.000 0.229 505 R C 2.013 178.279 176.300 -0.057 0.000 1.120 505 R CA 0.983 56.951 56.100 -0.220 0.000 0.967 505 R CB -0.548 29.630 30.300 -0.203 0.000 0.862 505 R HN 0.447 nan 8.270 nan 0.000 0.436 506 L N 0.908 122.102 121.223 -0.050 0.000 1.956 506 L HA -0.300 4.073 4.340 0.054 0.000 0.216 506 L C 2.712 179.626 176.870 0.074 0.000 1.073 506 L CA 1.596 56.448 54.840 0.021 0.000 0.762 506 L CB -0.487 41.580 42.059 0.014 0.000 0.889 506 L HN 0.156 nan 8.230 nan 0.000 0.433 507 Q N -0.426 119.399 119.800 0.042 0.000 2.012 507 Q HA -0.310 4.062 4.340 0.054 0.000 0.211 507 Q C 1.944 178.008 176.000 0.108 0.000 1.009 507 Q CA 2.561 58.411 55.803 0.078 0.000 0.866 507 Q CB -0.705 28.059 28.738 0.043 0.000 0.945 507 Q HN 0.392 nan 8.270 nan 0.000 0.414 508 F N 0.220 120.101 119.950 -0.115 0.000 2.032 508 F HA -0.358 4.202 4.527 0.055 0.000 0.297 508 F C 2.146 177.861 175.800 -0.142 0.000 1.125 508 F CA 2.498 60.384 58.000 -0.189 0.000 1.202 508 F CB -0.979 37.831 39.000 -0.316 0.000 0.958 508 F HN 0.126 nan 8.300 nan 0.000 0.491 509 T N -0.478 114.186 114.554 0.184 0.000 2.624 509 T HA -0.344 4.039 4.350 0.054 0.000 0.268 509 T C 1.562 176.287 174.700 0.041 0.000 1.041 509 T CA 2.061 64.221 62.100 0.100 0.000 1.159 509 T CB -1.009 67.938 68.868 0.131 0.000 0.863 509 T HN 0.566 nan 8.240 nan 0.000 0.434 510 Y N 2.394 122.684 120.300 -0.017 0.000 2.224 510 Y HA -0.149 4.433 4.550 0.055 0.000 0.289 510 Y C 2.261 178.152 175.900 -0.015 0.000 1.146 510 Y CA 1.233 59.329 58.100 -0.007 0.000 1.182 510 Y CB -0.370 38.095 38.460 0.008 0.000 0.983 510 Y HN 0.116 nan 8.280 nan 0.000 0.524 511 N N -0.536 118.244 118.700 0.134 0.000 2.106 511 N HA -0.164 4.609 4.740 0.054 0.000 0.188 511 N C 1.596 177.071 175.510 -0.059 0.000 1.029 511 N CA 1.732 54.812 53.050 0.050 0.000 0.848 511 N CB -0.813 37.729 38.487 0.092 0.000 1.007 511 N HN 0.419 nan 8.380 nan 0.000 0.423 512 H N 0.591 119.463 119.070 -0.329 0.000 2.457 512 H HA 0.057 4.645 4.556 0.055 0.000 0.297 512 H C 1.972 177.165 175.328 -0.225 0.000 1.092 512 H CA 0.786 56.623 56.048 -0.353 0.000 1.309 512 H CB -0.108 29.320 29.762 -0.556 0.000 1.382 512 H HN 0.244 nan 8.280 nan 0.000 0.535 513 I N -0.427 120.076 120.570 -0.110 0.000 2.185 513 I HA -0.231 3.972 4.170 0.054 0.000 0.235 513 I C 2.560 178.579 176.117 -0.164 0.000 1.069 513 I CA 0.975 62.197 61.300 -0.131 0.000 1.354 513 I CB -0.498 37.404 38.000 -0.164 0.000 1.093 513 I HN 0.235 nan 8.210 nan 0.000 0.411 514 Q N 1.524 121.125 119.800 -0.332 0.000 2.165 514 Q HA -0.345 4.027 4.340 0.054 0.000 0.215 514 Q C 2.324 178.234 176.000 -0.151 0.000 1.010 514 Q CA 2.420 58.039 55.803 -0.306 0.000 0.896 514 Q CB -0.250 28.245 28.738 -0.404 0.000 0.956 514 Q HN 0.332 nan 8.270 nan 0.000 0.413 515 R N -0.961 119.461 120.500 -0.130 0.000 2.096 515 R HA -0.265 4.108 4.340 0.054 0.000 0.229 515 R C 2.367 178.623 176.300 -0.073 0.000 1.134 515 R CA 2.159 58.196 56.100 -0.104 0.000 0.917 515 R CB -0.688 29.530 30.300 -0.137 0.000 0.832 515 R HN 0.516 nan 8.270 nan 0.000 0.430 516 H N 0.101 119.086 119.070 -0.142 0.000 2.252 516 H HA -0.182 4.407 4.556 0.054 0.000 0.292 516 H C 2.003 177.277 175.328 -0.090 0.000 1.082 516 H CA 2.782 58.762 56.048 -0.112 0.000 1.229 516 H CB -0.682 29.016 29.762 -0.108 0.000 1.353 516 H HN 0.145 nan 8.280 nan 0.000 0.488 517 V N 0.819 120.703 119.914 -0.051 0.000 2.252 517 V HA -0.342 3.811 4.120 0.054 0.000 0.249 517 V C 2.000 178.010 176.094 -0.140 0.000 1.056 517 V CA 2.560 64.799 62.300 -0.102 0.000 1.022 517 V CB -0.626 31.177 31.823 -0.033 0.000 0.641 517 V HN 0.590 nan 8.190 nan 0.000 0.445 518 N N 0.361 118.995 118.700 -0.109 0.000 2.036 518 N HA -0.204 4.569 4.740 0.054 0.000 0.195 518 N C 1.765 177.211 175.510 -0.107 0.000 1.037 518 N CA 1.987 54.982 53.050 -0.092 0.000 0.855 518 N CB -0.855 37.590 38.487 -0.071 0.000 1.033 518 N HN 0.677 nan 8.380 nan 0.000 0.423 519 D N 0.440 120.760 120.400 -0.133 0.000 2.092 519 D HA -0.137 4.536 4.640 0.054 0.000 0.193 519 D C 1.898 178.109 176.300 -0.149 0.000 0.994 519 D CA 1.033 54.954 54.000 -0.131 0.000 0.828 519 D CB 0.029 40.745 40.800 -0.140 0.000 0.963 519 D HN 0.073 nan 8.370 nan 0.000 0.450 520 M N 0.282 119.742 119.600 -0.234 0.000 2.065 520 M HA -0.139 4.374 4.480 0.054 0.000 0.259 520 M C 2.679 178.905 176.300 -0.123 0.000 1.069 520 M CA 0.887 56.063 55.300 -0.206 0.000 1.110 520 M CB -1.290 31.126 32.600 -0.307 0.000 1.328 520 M HN 0.127 nan 8.290 nan 0.000 0.405 521 L N -0.452 120.701 121.223 -0.117 0.000 2.042 521 L HA -0.165 4.208 4.340 0.054 0.000 0.210 521 L C 2.708 179.540 176.870 -0.064 0.000 1.076 521 L CA 1.468 56.258 54.840 -0.082 0.000 0.749 521 L CB -1.595 40.417 42.059 -0.078 0.000 0.893 521 L HN 0.400 nan 8.230 nan 0.000 0.432 522 G N 0.094 108.856 108.800 -0.063 0.000 2.545 522 G HA2 -0.296 3.697 3.960 0.054 0.000 0.217 522 G HA3 -0.296 3.697 3.960 0.054 0.000 0.217 522 G C 1.637 176.519 174.900 -0.030 0.000 1.218 522 G CA 0.843 45.917 45.100 -0.043 0.000 0.787 522 G HN 0.282 nan 8.290 nan 0.000 0.571 523 R N -0.201 120.275 120.500 -0.040 0.000 2.134 523 R HA -0.143 4.230 4.340 0.054 0.000 0.248 523 R C 2.656 178.954 176.300 -0.002 0.000 1.143 523 R CA 1.591 57.676 56.100 -0.025 0.000 0.957 523 R CB -0.889 29.386 30.300 -0.041 0.000 0.867 523 R HN 0.340 nan 8.270 nan 0.000 0.441 524 V N 1.032 120.941 119.914 -0.008 0.000 2.261 524 V HA -0.284 3.868 4.120 0.054 0.000 0.246 524 V C 2.572 178.706 176.094 0.067 0.000 1.047 524 V CA 2.003 64.317 62.300 0.023 0.000 1.015 524 V CB -0.974 30.843 31.823 -0.009 0.000 0.642 524 V HN 0.461 nan 8.190 nan 0.000 0.446 525 A N 0.001 122.836 122.820 0.026 0.000 1.903 525 A HA -0.271 4.081 4.320 0.054 0.000 0.219 525 A C 2.200 179.859 177.584 0.125 0.000 1.191 525 A CA 2.492 54.558 52.037 0.049 0.000 0.638 525 A CB -0.705 18.294 19.000 -0.002 0.000 0.823 525 A HN 0.511 nan 8.150 nan 0.000 0.451 526 I N -0.440 120.173 120.570 0.071 0.000 2.099 526 I HA -0.340 3.863 4.170 0.054 0.000 0.239 526 I C 2.999 179.162 176.117 0.076 0.000 1.066 526 I CA 1.329 62.667 61.300 0.063 0.000 1.324 526 I CB -0.482 37.534 38.000 0.027 0.000 1.037 526 I HN 0.381 nan 8.210 nan 0.000 0.401 527 A N 0.485 123.345 122.820 0.067 0.000 2.042 527 A HA -0.276 4.077 4.320 0.054 0.000 0.222 527 A C 2.174 179.809 177.584 0.086 0.000 1.167 527 A CA 1.609 53.676 52.037 0.049 0.000 0.649 527 A CB -1.073 17.955 19.000 0.048 0.000 0.809 527 A HN 0.764 nan 8.150 nan 0.000 0.457 528 W N -0.052 121.226 121.300 -0.036 0.000 2.376 528 W HA -0.245 4.448 4.660 0.055 0.000 0.324 528 W C 2.617 179.121 176.519 -0.025 0.000 1.191 528 W CA 1.799 59.127 57.345 -0.029 0.000 1.282 528 W CB -0.965 28.480 29.460 -0.025 0.000 1.185 528 W HN 0.483 nan 8.180 nan 0.000 0.458 529 c N 2.494 121.206 118.600 0.185 0.000 2.326 529 c HA -0.315 4.288 4.570 0.054 0.000 0.269 529 c C 2.514 176.571 174.090 -0.054 0.000 1.140 529 c CA 2.577 58.942 56.329 0.059 0.000 1.798 529 c CB -1.330 41.243 42.510 0.106 0.000 2.053 529 c HN 0.543 nan 8.230 nan 0.000 0.438 530 E N 0.247 120.419 120.200 -0.048 0.000 2.097 530 E HA -0.273 4.109 4.350 0.054 0.000 0.196 530 E C 2.042 178.537 176.600 -0.174 0.000 1.000 530 E CA 1.597 57.944 56.400 -0.088 0.000 0.804 530 E CB -0.620 29.004 29.700 -0.127 0.000 0.740 530 E HN 0.735 nan 8.360 nan 0.000 0.454 531 L N 1.530 122.611 121.223 -0.238 0.000 2.042 531 L HA -0.223 4.150 4.340 0.054 0.000 0.210 531 L C 2.336 179.080 176.870 -0.210 0.000 1.076 531 L CA 1.712 56.393 54.840 -0.266 0.000 0.749 531 L CB -0.282 41.571 42.059 -0.343 0.000 0.893 531 L HN -0.010 nan 8.230 nan 0.000 0.432 532 Q N -0.173 119.447 119.800 -0.299 0.000 2.135 532 Q HA -0.178 4.195 4.340 0.054 0.000 0.204 532 Q C 2.061 178.028 176.000 -0.056 0.000 0.981 532 Q CA 1.619 57.287 55.803 -0.225 0.000 0.856 532 Q CB -0.736 27.852 28.738 -0.250 0.000 0.902 532 Q HN 0.625 nan 8.270 nan 0.000 0.425 533 N N 0.205 118.910 118.700 0.008 0.000 2.106 533 N HA -0.131 4.641 4.740 0.054 0.000 0.188 533 N C 1.693 177.287 175.510 0.140 0.000 1.029 533 N CA 1.149 54.249 53.050 0.083 0.000 0.848 533 N CB -0.644 37.918 38.487 0.125 0.000 1.007 533 N HN 0.387 nan 8.380 nan 0.000 0.423 534 H N 1.264 120.318 119.070 -0.027 0.000 2.421 534 H HA 0.027 4.616 4.556 0.054 0.000 0.298 534 H C 1.659 176.992 175.328 0.008 0.000 1.087 534 H CA 0.878 56.919 56.048 -0.012 0.000 1.330 534 H CB 0.009 29.754 29.762 -0.029 0.000 1.388 534 H HN 0.230 nan 8.280 nan 0.000 0.526 535 E N 0.165 120.449 120.200 0.140 0.000 2.153 535 E HA -0.126 4.257 4.350 0.054 0.000 0.194 535 E C 2.280 179.042 176.600 0.270 0.000 0.988 535 E CA 0.281 56.776 56.400 0.158 0.000 0.811 535 E CB -0.437 29.379 29.700 0.193 0.000 0.746 535 E HN 0.301 nan 8.360 nan 0.000 0.466 536 L N 1.449 122.799 121.223 0.213 0.000 1.990 536 L HA -0.208 4.165 4.340 0.054 0.000 0.213 536 L C 2.155 179.152 176.870 0.212 0.000 1.072 536 L CA 2.080 57.051 54.840 0.219 0.000 0.755 536 L CB -1.236 40.884 42.059 0.102 0.000 0.889 536 L HN 0.063 nan 8.230 nan 0.000 0.432 537 T N 0.132 114.749 114.554 0.105 0.000 2.649 537 T HA -0.282 4.101 4.350 0.054 0.000 0.268 537 T C 1.890 176.629 174.700 0.065 0.000 1.036 537 T CA 2.254 64.389 62.100 0.059 0.000 1.157 537 T CB -0.438 68.425 68.868 -0.008 0.000 0.861 537 T HN 0.378 nan 8.240 nan 0.000 0.445 538 L N -1.705 119.539 121.223 0.036 0.000 2.109 538 L HA 0.002 4.375 4.340 0.054 0.000 0.207 538 L C 2.471 179.297 176.870 -0.073 0.000 1.086 538 L CA 1.193 55.990 54.840 -0.072 0.000 0.760 538 L CB -0.601 41.344 42.059 -0.190 0.000 0.910 538 L HN 0.344 nan 8.230 nan 0.000 0.437 539 W N 0.739 122.082 121.300 0.072 0.000 2.381 539 W HA -0.107 4.586 4.660 0.054 0.000 0.301 539 W C 2.597 179.258 176.519 0.236 0.000 1.205 539 W CA 0.545 57.978 57.345 0.146 0.000 1.285 539 W CB -0.401 29.125 29.460 0.109 0.000 1.133 539 W HN 0.139 nan 8.180 nan 0.000 0.521 540 N N 0.443 119.401 118.700 0.430 0.000 2.061 540 N HA -0.185 4.587 4.740 0.054 0.000 0.193 540 N C 1.498 177.088 175.510 0.133 0.000 1.030 540 N CA 1.692 54.901 53.050 0.266 0.000 0.856 540 N CB -0.609 37.990 38.487 0.186 0.000 1.023 540 N HN 0.189 nan 8.380 nan 0.000 0.424 541 E N 0.577 120.832 120.200 0.092 0.000 2.112 541 E HA 0.057 4.440 4.350 0.054 0.000 0.190 541 E C 1.923 178.541 176.600 0.031 0.000 0.979 541 E CA 0.516 56.940 56.400 0.039 0.000 0.814 541 E CB -0.259 29.448 29.700 0.012 0.000 0.762 541 E HN 0.306 nan 8.360 nan 0.000 0.460 542 A N 2.419 125.255 122.820 0.027 0.000 1.877 542 A HA -0.243 4.110 4.320 0.054 0.000 0.216 542 A C 2.210 179.830 177.584 0.060 0.000 1.186 542 A CA 2.026 54.060 52.037 -0.006 0.000 0.620 542 A CB -0.641 18.284 19.000 -0.126 0.000 0.822 542 A HN 0.307 nan 8.150 nan 0.000 0.443 543 R N 0.028 120.611 120.500 0.139 0.000 2.127 543 R HA -0.157 4.216 4.340 0.054 0.000 0.238 543 R C 1.852 178.187 176.300 0.058 0.000 1.134 543 R CA 1.707 57.885 56.100 0.130 0.000 0.975 543 R CB -0.535 29.843 30.300 0.131 0.000 0.865 543 R HN 0.455 nan 8.270 nan 0.000 0.447 544 K N 1.021 121.443 120.400 0.037 0.000 2.044 544 K HA -0.113 4.239 4.320 0.054 0.000 0.210 544 K C 2.186 178.800 176.600 0.023 0.000 1.049 544 K CA 1.829 58.127 56.287 0.018 0.000 0.927 544 K CB -0.277 32.230 32.500 0.012 0.000 0.713 544 K HN 0.237 nan 8.250 nan 0.000 0.443 545 L N 0.167 121.404 121.223 0.024 0.000 2.141 545 L HA -0.101 4.271 4.340 0.054 0.000 0.209 545 L C 1.018 177.908 176.870 0.034 0.000 1.094 545 L CA 0.740 55.594 54.840 0.023 0.000 0.763 545 L CB -0.082 41.984 42.059 0.012 0.000 0.908 545 L HN 0.250 nan 8.230 nan 0.000 0.437 546 N N -1.179 117.548 118.700 0.045 0.000 2.722 546 N HA 0.150 4.923 4.740 0.054 0.000 0.242 546 N C -2.195 173.356 175.510 0.069 0.000 1.398 546 N CA -0.770 52.313 53.050 0.056 0.000 0.755 546 N CB 1.405 39.926 38.487 0.058 0.000 1.268 546 N HN -0.174 nan 8.380 nan 0.000 0.522 547 P HA -0.027 nan 4.420 nan 0.000 0.222 547 P C 0.704 178.038 177.300 0.056 0.000 1.147 547 P CA 1.127 64.257 63.100 0.051 0.000 0.790 547 P CB 0.544 32.260 31.700 0.026 0.000 0.780 548 N N -0.113 118.619 118.700 0.053 0.000 2.062 548 N HA -0.100 4.673 4.740 0.054 0.000 0.191 548 N C 1.796 177.337 175.510 0.052 0.000 1.042 548 N CA 1.650 54.728 53.050 0.046 0.000 0.845 548 N CB -1.369 37.144 38.487 0.044 0.000 1.024 548 N HN 0.006 nan 8.380 nan 0.000 0.424 549 A N 0.900 123.760 122.820 0.067 0.000 1.845 549 A HA -0.086 4.266 4.320 0.054 0.000 0.215 549 A C 2.162 179.826 177.584 0.132 0.000 1.195 549 A CA 1.325 53.411 52.037 0.081 0.000 0.616 549 A CB -0.972 18.078 19.000 0.084 0.000 0.832 549 A HN 0.153 nan 8.150 nan 0.000 0.443 550 I N 0.366 121.048 120.570 0.187 0.000 2.194 550 I HA -0.295 3.908 4.170 0.054 0.000 0.246 550 I C 2.857 179.114 176.117 0.233 0.000 1.093 550 I CA 1.513 63.004 61.300 0.317 0.000 1.355 550 I CB -0.580 37.646 38.000 0.377 0.000 1.046 550 I HN 0.349 nan 8.210 nan 0.000 0.413 551 A N -0.719 122.191 122.820 0.150 0.000 1.855 551 A HA -0.182 4.171 4.320 0.054 0.000 0.215 551 A C 2.490 180.110 177.584 0.060 0.000 1.191 551 A CA 2.047 54.146 52.037 0.104 0.000 0.613 551 A CB -1.038 18.000 19.000 0.064 0.000 0.829 551 A HN 0.386 nan 8.150 nan 0.000 0.442 552 S N -0.693 115.031 115.700 0.040 0.000 2.369 552 S HA -0.203 4.299 4.470 0.054 0.000 0.225 552 S C 1.925 176.528 174.600 0.004 0.000 1.043 552 S CA 1.579 59.777 58.200 -0.003 0.000 1.074 552 S CB -0.809 62.372 63.200 -0.031 0.000 0.962 552 S HN 0.412 nan 8.310 nan 0.000 0.433 553 V N 1.296 121.236 119.914 0.043 0.000 2.407 553 V HA -0.187 3.966 4.120 0.054 0.000 0.248 553 V C 2.287 178.360 176.094 -0.035 0.000 1.055 553 V CA 2.286 64.610 62.300 0.039 0.000 1.049 553 V CB -0.957 30.951 31.823 0.142 0.000 0.662 553 V HN 0.552 nan 8.190 nan 0.000 0.455 554 T N -0.923 113.601 114.554 -0.050 0.000 2.701 554 T HA -0.147 4.236 4.350 0.054 0.000 0.263 554 T C 1.702 176.352 174.700 -0.082 0.000 1.040 554 T CA 1.832 63.853 62.100 -0.133 0.000 1.147 554 T CB -0.200 68.633 68.868 -0.059 0.000 0.865 554 T HN 0.322 nan 8.240 nan 0.000 0.426 555 V N 0.481 120.378 119.914 -0.028 0.000 3.380 555 V HA 0.268 4.420 4.120 0.054 0.000 0.268 555 V C 1.636 177.712 176.094 -0.028 0.000 1.168 555 V CA 1.336 63.624 62.300 -0.021 0.000 1.156 555 V CB -0.837 30.985 31.823 -0.000 0.000 0.785 555 V HN 0.812 nan 8.190 nan 0.000 0.487 556 G N 1.114 109.893 108.800 -0.035 0.000 2.159 556 G HA2 -0.286 3.707 3.960 0.054 0.000 0.256 556 G HA3 -0.286 3.707 3.960 0.054 0.000 0.256 556 G C 0.304 175.185 174.900 -0.031 0.000 0.977 556 G CA 0.490 45.571 45.100 -0.033 0.000 0.652 556 G HN 0.880 nan 8.290 nan 0.000 0.531 557 R N -1.860 118.617 120.500 -0.039 0.000 2.831 557 R HA 0.802 5.175 4.340 0.054 0.000 0.266 557 R C -0.566 175.668 176.300 -0.111 0.000 1.051 557 R CA -1.290 54.774 56.100 -0.059 0.000 0.943 557 R CB 0.885 31.167 30.300 -0.030 0.000 1.228 557 R HN -0.041 nan 8.270 nan 0.000 0.467 558 R N 1.396 121.765 120.500 -0.217 0.000 2.288 558 R HA 0.250 4.623 4.340 0.054 0.000 0.330 558 R C -0.130 176.057 176.300 -0.189 0.000 1.069 558 R CA -0.174 55.713 56.100 -0.355 0.000 0.941 558 R CB 0.601 30.301 30.300 -1.000 0.000 0.998 558 R HN 0.567 nan 8.270 nan 0.000 0.452 559 V N -1.238 118.614 119.914 -0.104 0.000 3.160 559 V HA 0.679 4.831 4.120 0.054 0.000 0.310 559 V C -0.261 175.829 176.094 -0.006 0.000 1.181 559 V CA -1.042 61.239 62.300 -0.031 0.000 1.047 559 V CB 2.287 34.105 31.823 -0.009 0.000 1.068 559 V HN 0.575 nan 8.190 nan 0.000 0.441 560 S N 0.648 116.359 115.700 0.019 0.000 2.501 560 S HA 0.928 5.431 4.470 0.054 0.000 0.301 560 S C -0.378 174.238 174.600 0.026 0.000 1.096 560 S CA 0.255 58.473 58.200 0.030 0.000 1.063 560 S CB 1.038 64.265 63.200 0.044 0.000 1.042 560 S HN 2.325 nan 8.310 nan 0.000 0.494 561 A N 3.712 126.548 122.820 0.026 0.000 2.594 561 A HA 0.883 5.236 4.320 0.054 0.000 0.295 561 A C -0.684 176.910 177.584 0.017 0.000 1.071 561 A CA -1.015 51.033 52.037 0.019 0.000 0.685 561 A CB 1.475 20.486 19.000 0.018 0.000 1.285 561 A HN 1.101 nan 8.150 nan 0.000 0.405 562 R N 0.989 121.493 120.500 0.007 0.000 2.781 562 R HA 0.742 5.115 4.340 0.054 0.000 0.269 562 R C -1.532 174.761 176.300 -0.012 0.000 1.025 562 R CA -0.937 55.165 56.100 0.003 0.000 0.914 562 R CB 1.135 31.442 30.300 0.010 0.000 1.236 562 R HN 0.522 nan 8.270 nan 0.000 0.465 563 M N 3.292 122.883 119.600 -0.015 0.000 2.055 563 M HA 0.276 4.788 4.480 0.054 0.000 0.347 563 M C -0.497 175.791 176.300 -0.021 0.000 1.123 563 M CA -0.350 54.932 55.300 -0.029 0.000 1.035 563 M CB 1.197 33.779 32.600 -0.031 0.000 1.484 563 M HN 0.524 nan 8.290 nan 0.000 0.428 564 L N 3.700 124.909 121.223 -0.024 0.000 2.583 564 L HA 0.292 4.665 4.340 0.054 0.000 0.239 564 L C 1.256 178.114 176.870 -0.020 0.000 1.347 564 L CA -0.199 54.631 54.840 -0.017 0.000 1.246 564 L CB -1.166 40.885 42.059 -0.014 0.000 1.496 564 L HN 1.070 nan 8.230 nan 0.000 0.413 565 G N 1.107 109.895 108.800 -0.019 0.000 3.127 565 G HA2 -0.306 3.687 3.960 0.054 0.000 0.280 565 G HA3 -0.306 3.687 3.960 0.054 0.000 0.280 565 G C 0.463 175.346 174.900 -0.029 0.000 1.491 565 G CA 0.274 45.362 45.100 -0.019 0.000 1.029 565 G HN 0.435 nan 8.290 nan 0.000 0.582 566 D N 0.478 120.858 120.400 -0.032 0.000 2.398 566 D HA 0.491 5.163 4.640 0.054 0.000 0.210 566 D C 0.695 176.955 176.300 -0.067 0.000 1.094 566 D CA 0.539 54.513 54.000 -0.044 0.000 0.839 566 D CB 1.316 42.099 40.800 -0.029 0.000 0.963 566 D HN 0.352 nan 8.370 nan 0.000 0.506 567 V N 0.470 120.347 119.914 -0.062 0.000 3.177 567 V HA 0.495 4.648 4.120 0.054 0.000 0.319 567 V C -0.804 175.239 176.094 -0.086 0.000 1.125 567 V CA -0.782 61.473 62.300 -0.075 0.000 1.029 567 V CB 2.707 34.504 31.823 -0.044 0.000 1.119 567 V HN -0.090 nan 8.190 nan 0.000 0.452 568 M N 2.579 122.124 119.600 -0.091 0.000 2.085 568 M HA 0.653 5.166 4.480 0.054 0.000 0.309 568 M C -0.369 175.908 176.300 -0.038 0.000 0.947 568 M CA -0.555 54.698 55.300 -0.078 0.000 0.918 568 M CB 1.328 33.858 32.600 -0.118 0.000 1.504 568 M HN 0.778 nan 8.290 nan 0.000 0.420 569 A N 4.012 126.818 122.820 -0.023 0.000 2.340 569 A HA 0.709 5.062 4.320 0.054 0.000 0.268 569 A C -0.578 177.006 177.584 0.000 0.000 1.100 569 A CA -0.472 51.560 52.037 -0.008 0.000 0.803 569 A CB 0.427 19.425 19.000 -0.003 0.000 1.043 569 A HN 0.843 nan 8.150 nan 0.000 0.488 570 V N -0.434 119.484 119.914 0.007 0.000 3.114 570 V HA 0.958 5.111 4.120 0.054 0.000 0.308 570 V C -0.375 175.730 176.094 0.018 0.000 1.168 570 V CA -0.005 62.303 62.300 0.013 0.000 1.015 570 V CB 1.410 33.242 31.823 0.013 0.000 1.050 570 V HN 1.771 nan 8.190 nan 0.000 0.433 571 S N 0.571 116.285 115.700 0.023 0.000 2.570 571 S HA 0.759 5.262 4.470 0.054 0.000 0.270 571 S C -0.338 174.283 174.600 0.034 0.000 1.149 571 S CA -0.334 57.884 58.200 0.029 0.000 0.837 571 S CB 1.740 64.960 63.200 0.033 0.000 1.124 571 S HN 1.190 nan 8.310 nan 0.000 0.465 572 T N 1.172 115.751 114.554 0.041 0.000 2.788 572 T HA 0.586 4.968 4.350 0.054 0.000 0.280 572 T C -0.189 174.559 174.700 0.080 0.000 0.984 572 T CA -0.421 61.710 62.100 0.051 0.000 0.972 572 T CB 0.234 69.135 68.868 0.054 0.000 1.039 572 T HN 0.860 nan 8.240 nan 0.000 0.530 573 c N 1.031 119.702 118.600 0.118 0.000 2.561 573 c HA 0.666 5.268 4.570 0.054 0.000 0.319 573 c C 0.025 174.287 174.090 0.287 0.000 1.198 573 c CA -0.831 55.620 56.329 0.203 0.000 1.665 573 c CB 1.375 44.013 42.510 0.213 0.000 2.258 573 c HN 0.661 nan 8.230 nan 0.000 0.493 574 V N 3.991 124.053 119.914 0.248 0.000 2.407 574 V HA 0.308 4.460 4.120 0.054 0.000 0.278 574 V C -2.236 173.861 176.094 0.004 0.000 1.037 574 V CA -1.210 61.191 62.300 0.169 0.000 0.900 574 V CB 1.358 33.310 31.823 0.215 0.000 0.983 574 V HN 0.737 nan 8.190 nan 0.000 0.459 575 P HA 0.219 nan 4.420 nan 0.000 0.281 575 P C -0.606 176.540 177.300 -0.256 0.000 1.286 575 P CA -0.090 62.711 63.100 -0.499 0.000 0.772 575 P CB 0.729 32.228 31.700 -0.335 0.000 0.862 576 V N 3.955 123.694 119.914 -0.293 0.000 2.432 576 V HA 0.413 4.566 4.120 0.054 0.000 0.275 576 V C 0.826 176.834 176.094 -0.143 0.000 1.043 576 V CA -0.848 61.325 62.300 -0.212 0.000 0.925 576 V CB 0.828 32.437 31.823 -0.357 0.000 0.985 576 V HN 0.639 nan 8.190 nan 0.000 0.466 577 A N 4.347 127.111 122.820 -0.095 0.000 2.565 577 A HA 0.403 4.756 4.320 0.054 0.000 0.237 577 A C 1.638 179.189 177.584 -0.055 0.000 1.053 577 A CA 0.549 52.551 52.037 -0.060 0.000 0.755 577 A CB 0.151 19.130 19.000 -0.035 0.000 0.980 577 A HN 1.379 nan 8.150 nan 0.000 0.506 578 A N 2.053 124.858 122.820 -0.025 0.000 1.940 578 A HA 0.059 4.411 4.320 0.054 0.000 0.219 578 A C 1.853 179.413 177.584 -0.041 0.000 1.176 578 A CA 2.348 54.382 52.037 -0.005 0.000 0.631 578 A CB -1.199 17.802 19.000 0.003 0.000 0.814 578 A HN 1.188 nan 8.150 nan 0.000 0.446 579 D N -1.577 118.805 120.400 -0.030 0.000 2.363 579 D HA 0.205 4.877 4.640 0.054 0.000 0.226 579 D C 1.084 177.365 176.300 -0.033 0.000 1.020 579 D CA 1.150 55.136 54.000 -0.022 0.000 0.892 579 D CB -1.257 39.536 40.800 -0.010 0.000 0.900 579 D HN 0.803 nan 8.370 nan 0.000 0.531 580 N N -0.292 118.375 118.700 -0.054 0.000 2.273 580 N HA 0.473 5.245 4.740 0.054 0.000 0.231 580 N C -0.059 175.416 175.510 -0.058 0.000 1.134 580 N CA 0.217 53.239 53.050 -0.047 0.000 0.856 580 N CB 0.754 39.218 38.487 -0.037 0.000 1.068 580 N HN 0.308 nan 8.380 nan 0.000 0.510 581 V N 0.248 120.097 119.914 -0.109 0.000 2.823 581 V HA 0.697 4.850 4.120 0.054 0.000 0.312 581 V C -0.589 175.479 176.094 -0.043 0.000 1.072 581 V CA -0.872 61.343 62.300 -0.142 0.000 0.937 581 V CB 1.898 33.420 31.823 -0.501 0.000 1.013 581 V HN 0.389 nan 8.190 nan 0.000 0.430 582 I N 2.494 123.061 120.570 -0.005 0.000 2.722 582 I HA 0.493 4.696 4.170 0.054 0.000 0.295 582 I C -1.017 175.089 176.117 -0.020 0.000 1.161 582 I CA -0.918 60.388 61.300 0.010 0.000 1.032 582 I CB 2.587 40.571 38.000 -0.027 0.000 1.244 582 I HN 0.306 nan 8.210 nan 0.000 0.421 583 V N 4.201 124.068 119.914 -0.079 0.000 2.472 583 V HA 0.323 4.476 4.120 0.054 0.000 0.290 583 V C -0.138 175.858 176.094 -0.163 0.000 1.037 583 V CA -0.739 61.468 62.300 -0.156 0.000 0.908 583 V CB 1.391 33.034 31.823 -0.300 0.000 0.985 583 V HN 0.646 nan 8.190 nan 0.000 0.454 584 Q N 2.855 122.573 119.800 -0.136 0.000 2.314 584 Q HA 0.225 4.598 4.340 0.054 0.000 0.258 584 Q C 1.029 176.962 176.000 -0.112 0.000 0.954 584 Q CA 0.121 55.853 55.803 -0.119 0.000 0.890 584 Q CB 0.608 29.284 28.738 -0.103 0.000 1.210 584 Q HN 0.721 nan 8.270 nan 0.000 0.410 585 N N 0.111 118.748 118.700 -0.105 0.000 2.036 585 N HA -0.211 4.562 4.740 0.054 0.000 0.199 585 N C 0.342 175.868 175.510 0.025 0.000 1.036 585 N CA 1.815 54.821 53.050 -0.074 0.000 0.870 585 N CB -0.143 38.315 38.487 -0.049 0.000 1.055 585 N HN 0.655 nan 8.380 nan 0.000 0.436 586 S N -1.840 113.876 115.700 0.028 0.000 2.690 586 S HA 0.677 5.179 4.470 0.054 0.000 0.285 586 S C 0.451 175.099 174.600 0.080 0.000 1.135 586 S CA -0.185 58.058 58.200 0.071 0.000 1.020 586 S CB 1.312 64.552 63.200 0.067 0.000 1.159 586 S HN 0.231 nan 8.310 nan 0.000 0.534 587 M N -0.081 119.607 119.600 0.147 0.000 3.039 587 M HA 0.470 4.982 4.480 0.054 0.000 0.442 587 M C -0.002 176.443 176.300 0.242 0.000 1.408 587 M CA -0.496 54.938 55.300 0.224 0.000 0.804 587 M CB -0.329 32.447 32.600 0.293 0.000 1.471 587 M HN 0.654 nan 8.290 nan 0.000 0.516 588 R N 1.219 121.802 120.500 0.138 0.000 2.246 588 R HA 0.700 5.072 4.340 0.054 0.000 0.332 588 R C -0.904 175.422 176.300 0.043 0.000 0.974 588 R CA -0.608 55.510 56.100 0.031 0.000 0.837 588 R CB 1.186 31.487 30.300 0.003 0.000 1.145 588 R HN 0.647 nan 8.270 nan 0.000 0.467 589 I N 2.087 122.650 120.570 -0.013 0.000 2.505 589 I HA -0.110 4.093 4.170 0.054 0.000 0.287 589 I C 1.694 177.791 176.117 -0.033 0.000 1.104 589 I CA 0.326 61.615 61.300 -0.017 0.000 1.387 589 I CB 1.140 39.044 38.000 -0.160 0.000 1.404 589 I HN 0.671 nan 8.210 nan 0.000 0.528 590 S N 4.080 119.779 115.700 -0.001 0.000 2.371 590 S HA -0.141 4.361 4.470 0.054 0.000 0.224 590 S C 2.166 176.753 174.600 -0.022 0.000 1.029 590 S CA 1.559 59.752 58.200 -0.012 0.000 0.978 590 S CB -0.014 63.187 63.200 0.001 0.000 0.833 590 S HN 0.874 nan 8.310 nan 0.000 0.466 591 S N 1.223 116.912 115.700 -0.018 0.000 2.351 591 S HA -0.029 4.474 4.470 0.054 0.000 0.220 591 S C 1.376 175.952 174.600 -0.039 0.000 1.035 591 S CA 1.226 59.412 58.200 -0.023 0.000 1.031 591 S CB -0.871 62.320 63.200 -0.015 0.000 0.928 591 S HN 0.691 nan 8.310 nan 0.000 0.433 592 R N 2.575 123.040 120.500 -0.058 0.000 2.505 592 R HA 0.635 5.008 4.340 0.054 0.000 0.284 592 R C -2.901 173.343 176.300 -0.092 0.000 1.324 592 R CA -2.233 53.824 56.100 -0.071 0.000 1.432 592 R CB -0.794 29.459 30.300 -0.079 0.000 1.107 592 R HN 0.620 nan 8.270 nan 0.000 0.587 593 P HA 0.240 nan 4.420 nan 0.000 0.270 593 P C 0.857 178.095 177.300 -0.103 0.000 1.223 593 P CA 1.538 64.583 63.100 -0.093 0.000 0.785 593 P CB 1.269 32.927 31.700 -0.069 0.000 0.923 594 G N -0.394 108.330 108.800 -0.127 0.000 2.234 594 G HA2 -0.063 3.929 3.960 0.054 0.000 0.235 594 G HA3 -0.063 3.929 3.960 0.054 0.000 0.235 594 G C 0.173 174.978 174.900 -0.158 0.000 0.997 594 G CA 0.174 45.199 45.100 -0.125 0.000 0.623 594 G HN 0.922 nan 8.290 nan 0.000 0.514 595 A N -1.073 121.635 122.820 -0.185 0.000 2.380 595 A HA 0.842 5.195 4.320 0.054 0.000 0.315 595 A C -0.221 177.183 177.584 -0.300 0.000 1.101 595 A CA 0.155 52.062 52.037 -0.217 0.000 0.771 595 A CB 1.892 20.780 19.000 -0.188 0.000 1.287 595 A HN 1.254 nan 8.150 nan 0.000 0.436 596 c N -0.176 118.232 118.600 -0.320 0.000 2.985 596 c HA 0.559 5.162 4.570 0.054 0.000 0.314 596 c C -0.755 173.244 174.090 -0.151 0.000 1.215 596 c CA -0.868 55.267 56.329 -0.324 0.000 1.414 596 c CB 0.670 42.759 42.510 -0.701 0.000 1.842 596 c HN 0.816 nan 8.230 nan 0.000 0.477 597 Y N 1.215 121.532 120.300 0.028 0.000 2.550 597 Y HA 0.145 4.728 4.550 0.054 0.000 0.343 597 Y C 1.874 177.863 175.900 0.148 0.000 1.245 597 Y CA 0.859 58.998 58.100 0.066 0.000 1.462 597 Y CB 0.691 39.173 38.460 0.037 0.000 1.340 597 Y HN 0.840 nan 8.280 nan 0.000 0.604 598 S N 1.043 116.918 115.700 0.291 0.000 2.478 598 S HA 0.237 4.739 4.470 0.054 0.000 0.222 598 S C 0.469 175.209 174.600 0.232 0.000 1.008 598 S CA 0.013 58.384 58.200 0.284 0.000 0.928 598 S CB 0.246 63.583 63.200 0.228 0.000 0.781 598 S HN 0.618 nan 8.310 nan 0.000 0.518 599 R N 0.963 121.511 120.500 0.080 0.000 2.795 599 R HA 0.542 4.915 4.340 0.054 0.000 0.275 599 R C -3.206 172.908 176.300 -0.309 0.000 0.981 599 R CA -2.449 53.482 56.100 -0.281 0.000 0.917 599 R CB 1.294 31.481 30.300 -0.188 0.000 1.202 599 R HN 0.093 nan 8.270 nan 0.000 0.469 600 P HA 0.046 nan 4.420 nan 0.000 0.270 600 P C -0.735 176.401 177.300 -0.273 0.000 1.227 600 P CA 0.025 62.920 63.100 -0.342 0.000 0.788 600 P CB 0.530 32.016 31.700 -0.357 0.000 0.926 601 L N 0.881 121.950 121.223 -0.256 0.000 2.331 601 L HA 0.688 5.061 4.340 0.054 0.000 0.275 601 L C 0.306 177.095 176.870 -0.134 0.000 1.022 601 L CA -0.812 53.885 54.840 -0.238 0.000 0.812 601 L CB 1.549 43.420 42.059 -0.313 0.000 1.257 601 L HN 0.197 nan 8.230 nan 0.000 0.435 602 V N -1.330 118.542 119.914 -0.070 0.000 3.181 602 V HA 0.822 4.975 4.120 0.054 0.000 0.308 602 V C -0.611 175.496 176.094 0.021 0.000 1.214 602 V CA -0.457 61.839 62.300 -0.008 0.000 1.053 602 V CB 2.148 33.999 31.823 0.047 0.000 1.069 602 V HN 0.715 nan 8.190 nan 0.000 0.441 603 S N 0.705 116.427 115.700 0.037 0.000 2.564 603 S HA 1.014 5.517 4.470 0.054 0.000 0.274 603 S C -1.022 173.604 174.600 0.044 0.000 1.124 603 S CA -0.277 57.889 58.200 -0.057 0.000 0.869 603 S CB 1.731 64.861 63.200 -0.117 0.000 1.105 603 S HN 1.580 nan 8.310 nan 0.000 0.472 604 F N -1.871 117.981 119.950 -0.163 0.000 3.306 604 F HA 0.947 5.507 4.527 0.054 0.000 0.326 604 F C -0.593 175.072 175.800 -0.225 0.000 1.169 604 F CA -1.151 56.718 58.000 -0.218 0.000 0.883 604 F CB 0.339 39.159 39.000 -0.301 0.000 1.505 604 F HN 0.820 nan 8.300 nan 0.000 0.504 605 R N -0.780 119.726 120.500 0.009 0.000 2.634 605 R HA 0.558 4.931 4.340 0.054 0.000 0.263 605 R C -1.553 174.691 176.300 -0.093 0.000 1.060 605 R CA -0.466 55.582 56.100 -0.087 0.000 0.898 605 R CB -0.257 30.029 30.300 -0.023 0.000 1.253 605 R HN 0.904 nan 8.270 nan 0.000 0.461 606 Y N -0.147 120.226 120.300 0.121 0.000 2.475 606 Y HA 0.342 4.925 4.550 0.054 0.000 0.289 606 Y C 1.657 177.581 175.900 0.039 0.000 1.121 606 Y CA 1.303 59.452 58.100 0.082 0.000 1.257 606 Y CB 0.617 39.123 38.460 0.077 0.000 1.026 606 Y HN 0.927 nan 8.280 nan 0.000 0.555 607 E N 0.387 120.694 120.200 0.179 0.000 2.256 607 E HA 0.286 4.668 4.350 0.054 0.000 0.267 607 E C -0.223 176.409 176.600 0.054 0.000 0.892 607 E CA -0.298 56.160 56.400 0.096 0.000 0.775 607 E CB 0.454 30.205 29.700 0.085 0.000 1.207 607 E HN 0.350 nan 8.360 nan 0.000 0.420 608 D N 0.388 120.808 120.400 0.033 0.000 2.221 608 D HA -0.154 4.518 4.640 0.054 0.000 0.204 608 D C 1.372 177.680 176.300 0.014 0.000 0.982 608 D CA 1.772 55.782 54.000 0.016 0.000 0.857 608 D CB 0.300 41.107 40.800 0.012 0.000 0.934 608 D HN 0.590 nan 8.370 nan 0.000 0.475 609 Q N 0.082 119.895 119.800 0.021 0.000 2.282 609 Q HA 0.226 4.599 4.340 0.054 0.000 0.206 609 Q C 0.947 176.959 176.000 0.020 0.000 0.878 609 Q CA -0.180 55.632 55.803 0.015 0.000 0.944 609 Q CB 1.230 29.976 28.738 0.014 0.000 1.100 609 Q HN 0.142 nan 8.270 nan 0.000 0.509 610 G N 2.048 110.869 108.800 0.035 0.000 2.572 610 G HA2 0.351 4.343 3.960 0.054 0.000 0.261 610 G HA3 0.351 4.343 3.960 0.054 0.000 0.261 610 G C -2.358 172.557 174.900 0.026 0.000 1.197 610 G CA -0.911 44.219 45.100 0.050 0.000 0.870 610 G HN -0.057 nan 8.290 nan 0.000 0.548 611 P HA 0.154 nan 4.420 nan 0.000 0.270 611 P C -0.358 176.911 177.300 -0.050 0.000 1.223 611 P CA -0.558 62.536 63.100 -0.010 0.000 0.785 611 P CB 0.559 32.257 31.700 -0.003 0.000 0.923 612 L N 2.087 123.257 121.223 -0.088 0.000 2.319 612 L HA 0.212 4.584 4.340 0.054 0.000 0.280 612 L C -0.634 176.088 176.870 -0.247 0.000 1.099 612 L CA 0.026 54.770 54.840 -0.160 0.000 0.828 612 L CB 0.752 42.736 42.059 -0.126 0.000 1.150 612 L HN 0.051 nan 8.230 nan 0.000 0.442 613 V N 3.521 123.142 119.914 -0.488 0.000 2.435 613 V HA 0.669 4.822 4.120 0.054 0.000 0.290 613 V C 0.427 176.103 176.094 -0.697 0.000 1.030 613 V CA -0.587 61.316 62.300 -0.661 0.000 0.881 613 V CB 1.116 32.298 31.823 -1.069 0.000 0.983 613 V HN 0.832 nan 8.190 nan 0.000 0.445 614 E N 1.879 121.864 120.200 -0.359 0.000 2.248 614 E HA 0.844 5.227 4.350 0.054 0.000 0.272 614 E C 0.215 176.762 176.600 -0.087 0.000 1.008 614 E CA -0.135 56.145 56.400 -0.200 0.000 0.856 614 E CB 1.830 31.461 29.700 -0.114 0.000 1.120 614 E HN 1.593 nan 8.360 nan 0.000 0.397 615 G N -0.331 108.471 108.800 0.003 0.000 2.316 615 G HA2 0.406 4.398 3.960 0.054 0.000 0.296 615 G HA3 0.406 4.398 3.960 0.054 0.000 0.296 615 G C -1.119 173.810 174.900 0.048 0.000 1.399 615 G CA -0.354 44.796 45.100 0.084 0.000 0.833 615 G HN 0.701 nan 8.290 nan 0.000 0.565 616 Q N -0.783 119.038 119.800 0.036 0.000 2.215 616 Q HA 0.681 5.054 4.340 0.054 0.000 0.256 616 Q C -0.710 175.305 176.000 0.025 0.000 0.972 616 Q CA -0.881 54.908 55.803 -0.023 0.000 0.889 616 Q CB 1.889 30.606 28.738 -0.036 0.000 1.281 616 Q HN 0.632 nan 8.270 nan 0.000 0.456 617 L N 2.164 123.382 121.223 -0.009 0.000 2.349 617 L HA 0.558 4.931 4.340 0.054 0.000 0.275 617 L C -0.065 176.843 176.870 0.064 0.000 1.115 617 L CA 0.591 55.463 54.840 0.053 0.000 0.820 617 L CB 0.970 43.055 42.059 0.043 0.000 1.135 617 L HN 0.693 nan 8.230 nan 0.000 0.445 618 G N 3.574 112.445 108.800 0.120 0.000 2.971 618 G HA2 0.385 4.378 3.960 0.054 0.000 0.235 618 G HA3 0.385 4.378 3.960 0.054 0.000 0.235 618 G C -0.813 174.181 174.900 0.156 0.000 1.351 618 G CA -0.654 44.520 45.100 0.123 0.000 1.039 618 G HN 0.645 nan 8.290 nan 0.000 0.563 619 E N 0.228 120.511 120.200 0.139 0.000 2.373 619 E HA 0.105 4.488 4.350 0.054 0.000 0.263 619 E C -0.008 176.657 176.600 0.109 0.000 1.073 619 E CA -0.220 56.264 56.400 0.140 0.000 0.894 619 E CB 0.592 30.360 29.700 0.113 0.000 1.008 619 E HN 0.466 nan 8.360 nan 0.000 0.420 620 N N 2.885 121.643 118.700 0.097 0.000 2.707 620 N HA -0.259 4.514 4.740 0.054 0.000 0.253 620 N C -1.056 174.444 175.510 -0.016 0.000 0.998 620 N CA 0.932 54.001 53.050 0.031 0.000 0.751 620 N CB -1.323 37.174 38.487 0.018 0.000 0.920 620 N HN 0.644 nan 8.380 nan 0.000 0.539 621 N N -1.312 117.381 118.700 -0.011 0.000 2.747 621 N HA -0.239 4.534 4.740 0.054 0.000 0.249 621 N C -0.792 174.807 175.510 0.148 0.000 1.107 621 N CA 1.137 54.125 53.050 -0.104 0.000 0.707 621 N CB -1.116 36.914 38.487 -0.762 0.000 1.054 621 N HN 0.773 nan 8.380 nan 0.000 0.555 622 E N 1.199 121.496 120.200 0.162 0.000 1.996 622 E HA 0.156 4.539 4.350 0.054 0.000 0.280 622 E C -0.022 176.666 176.600 0.146 0.000 1.092 622 E CA -0.374 56.120 56.400 0.155 0.000 0.862 622 E CB 0.285 30.053 29.700 0.112 0.000 1.066 622 E HN 0.258 nan 8.360 nan 0.000 0.396 623 L N 5.186 126.467 121.223 0.098 0.000 2.477 623 L HA 0.179 4.551 4.340 0.054 0.000 0.272 623 L C 0.733 177.631 176.870 0.046 0.000 1.157 623 L CA 0.373 55.194 54.840 -0.030 0.000 0.889 623 L CB 0.248 42.028 42.059 -0.464 0.000 1.158 623 L HN 0.294 nan 8.230 nan 0.000 0.473 624 R N 4.321 124.885 120.500 0.107 0.000 2.445 624 R HA 0.400 4.773 4.340 0.054 0.000 0.308 624 R C -0.255 176.149 176.300 0.173 0.000 0.961 624 R CA -0.779 55.400 56.100 0.130 0.000 0.862 624 R CB 1.595 31.956 30.300 0.102 0.000 1.144 624 R HN 0.585 nan 8.270 nan 0.000 0.447 625 L N 2.756 124.086 121.223 0.177 0.000 2.919 625 L HA 0.186 4.559 4.340 0.054 0.000 0.242 625 L C -0.304 176.629 176.870 0.106 0.000 1.366 625 L CA 0.292 55.232 54.840 0.166 0.000 1.212 625 L CB -0.392 41.769 42.059 0.170 0.000 1.604 625 L HN 0.640 nan 8.230 nan 0.000 0.433 626 T N -0.759 113.851 114.554 0.093 0.000 3.128 626 T HA 0.323 4.706 4.350 0.054 0.000 0.363 626 T C -0.086 174.661 174.700 0.078 0.000 1.610 626 T CA -0.737 61.410 62.100 0.078 0.000 1.126 626 T CB 1.488 70.403 68.868 0.079 0.000 1.416 626 T HN 0.255 nan 8.240 nan 0.000 0.480 627 R N 1.380 121.937 120.500 0.094 0.000 3.335 627 R HA 0.411 4.784 4.340 0.054 0.000 0.337 627 R C 0.413 176.854 176.300 0.235 0.000 1.283 627 R CA -0.039 56.153 56.100 0.154 0.000 1.246 627 R CB -0.872 29.519 30.300 0.151 0.000 1.464 627 R HN 0.750 nan 8.270 nan 0.000 0.607 628 D N -1.181 119.309 120.400 0.151 0.000 2.340 628 D HA 0.183 4.855 4.640 0.054 0.000 0.217 628 D C 0.492 176.859 176.300 0.112 0.000 1.081 628 D CA 0.489 54.557 54.000 0.114 0.000 0.842 628 D CB 0.557 41.404 40.800 0.078 0.000 0.934 628 D HN 0.352 nan 8.370 nan 0.000 0.511 629 A N 0.812 123.728 122.820 0.160 0.000 2.650 629 A HA 0.514 4.867 4.320 0.054 0.000 0.320 629 A C -0.517 177.166 177.584 0.165 0.000 1.466 629 A CA -0.485 51.641 52.037 0.147 0.000 1.099 629 A CB -0.561 18.527 19.000 0.146 0.000 1.136 629 A HN 0.170 nan 8.150 nan 0.000 0.532 630 I N 1.304 121.913 120.570 0.065 0.000 2.797 630 I HA 0.553 4.756 4.170 0.054 0.000 0.307 630 I C 0.200 176.319 176.117 0.004 0.000 1.033 630 I CA -0.272 61.010 61.300 -0.029 0.000 1.071 630 I CB 2.150 40.067 38.000 -0.138 0.000 1.255 630 I HN 0.815 nan 8.210 nan 0.000 0.445 631 E N 3.724 123.915 120.200 -0.015 0.000 2.449 631 E HA 0.626 5.009 4.350 0.054 0.000 0.278 631 E C -2.972 173.605 176.600 -0.039 0.000 0.992 631 E CA -2.224 54.185 56.400 0.015 0.000 0.807 631 E CB 1.778 31.535 29.700 0.097 0.000 1.350 631 E HN 0.084 nan 8.360 nan 0.000 0.462 632 P HA 0.110 nan 4.420 nan 0.000 0.271 632 P C -0.404 176.848 177.300 -0.080 0.000 1.216 632 P CA -0.394 62.671 63.100 -0.057 0.000 0.776 632 P CB 0.513 32.202 31.700 -0.020 0.000 0.881 633 c N 2.588 121.073 118.600 -0.192 0.000 2.679 633 c HA 0.275 4.878 4.570 0.054 0.000 0.417 633 c C 0.834 174.886 174.090 -0.064 0.000 1.302 633 c CA 0.681 56.806 56.329 -0.339 0.000 1.973 633 c CB -0.816 41.444 42.510 -0.416 0.000 2.715 633 c HN 0.559 nan 8.230 nan 0.000 0.628 634 T N 1.839 116.474 114.554 0.135 0.000 2.906 634 T HA 0.565 4.948 4.350 0.054 0.000 0.295 634 T C -0.644 174.240 174.700 0.307 0.000 1.061 634 T CA -0.487 61.765 62.100 0.254 0.000 1.000 634 T CB 1.474 70.554 68.868 0.353 0.000 1.103 634 T HN 0.429 nan 8.240 nan 0.000 0.486 635 V N 0.871 120.897 119.914 0.187 0.000 2.732 635 V HA 0.698 4.851 4.120 0.054 0.000 0.310 635 V C 1.318 177.487 176.094 0.124 0.000 1.053 635 V CA 0.050 62.439 62.300 0.149 0.000 0.957 635 V CB 1.174 33.048 31.823 0.084 0.000 1.018 635 V HN 1.282 nan 8.190 nan 0.000 0.452 636 G N 1.184 110.037 108.800 0.089 0.000 2.203 636 G HA2 -0.282 3.710 3.960 0.054 0.000 0.263 636 G HA3 -0.282 3.710 3.960 0.054 0.000 0.263 636 G C 0.415 175.326 174.900 0.019 0.000 1.012 636 G CA 0.633 45.758 45.100 0.042 0.000 0.749 636 G HN 1.088 nan 8.290 nan 0.000 0.512 637 H N 0.582 119.613 119.070 -0.064 0.000 3.224 637 H HA 0.571 5.160 4.556 0.054 0.000 0.265 637 H C 0.658 175.813 175.328 -0.288 0.000 1.461 637 H CA 0.834 56.776 56.048 -0.177 0.000 1.509 637 H CB -0.219 29.377 29.762 -0.277 0.000 1.686 637 H HN 0.797 nan 8.280 nan 0.000 0.514 638 R N 3.949 124.171 120.500 -0.463 0.000 2.589 638 R HA 0.671 5.044 4.340 0.054 0.000 0.293 638 R C -0.580 175.365 176.300 -0.592 0.000 0.963 638 R CA -0.855 54.944 56.100 -0.502 0.000 0.905 638 R CB 1.140 31.268 30.300 -0.287 0.000 1.144 638 R HN 0.641 nan 8.270 nan 0.000 0.459 639 R N 1.004 121.099 120.500 -0.675 0.000 2.707 639 R HA 0.419 4.792 4.340 0.054 0.000 0.272 639 R C -1.496 174.295 176.300 -0.848 0.000 1.011 639 R CA -0.877 54.801 56.100 -0.703 0.000 0.893 639 R CB 1.609 31.465 30.300 -0.741 0.000 1.233 639 R HN 0.672 nan 8.270 nan 0.000 0.464 640 Y N 0.619 120.515 120.300 -0.673 0.000 2.446 640 Y HA 0.602 5.185 4.550 0.054 0.000 0.338 640 Y C -0.150 175.290 175.900 -0.766 0.000 1.055 640 Y CA -0.526 57.275 58.100 -0.498 0.000 1.101 640 Y CB 1.602 39.837 38.460 -0.375 0.000 1.221 640 Y HN 0.370 nan 8.280 nan 0.000 0.460 641 F N -0.143 119.988 119.950 0.302 0.000 2.561 641 F HA 0.298 4.858 4.527 0.054 0.000 0.313 641 F C -0.148 175.909 175.800 0.428 0.000 1.126 641 F CA -1.269 56.907 58.000 0.293 0.000 0.918 641 F CB 1.866 40.980 39.000 0.192 0.000 1.199 641 F HN 0.293 nan 8.300 nan 0.000 0.444 642 T N 3.610 118.501 114.554 0.562 0.000 2.792 642 T HA 0.035 4.418 4.350 0.054 0.000 0.286 642 T C -0.942 173.995 174.700 0.394 0.000 0.970 642 T CA 0.799 63.126 62.100 0.378 0.000 1.187 642 T CB -0.475 68.525 68.868 0.220 0.000 0.915 642 T HN 0.370 nan 8.240 nan 0.000 0.529 643 F N 3.395 123.412 119.950 0.112 0.000 2.828 643 F HA 0.513 5.073 4.527 0.054 0.000 0.355 643 F C 0.770 176.615 175.800 0.075 0.000 1.200 643 F CA 0.090 58.207 58.000 0.196 0.000 1.062 643 F CB 0.374 39.549 39.000 0.292 0.000 1.351 643 F HN 0.843 nan 8.300 nan 0.000 0.504 644 G N 3.762 112.303 108.800 -0.433 0.000 2.591 644 G HA2 -0.307 3.686 3.960 0.054 0.000 0.298 644 G HA3 -0.307 3.686 3.960 0.054 0.000 0.298 644 G C 1.094 175.851 174.900 -0.239 0.000 1.195 644 G CA 0.138 45.013 45.100 -0.374 0.000 0.989 644 G HN 1.503 nan 8.290 nan 0.000 0.551 645 G N 0.784 109.498 108.800 -0.142 0.000 3.026 645 G HA2 0.591 4.584 3.960 0.054 0.000 0.208 645 G HA3 0.591 4.584 3.960 0.054 0.000 0.208 645 G C 0.734 175.547 174.900 -0.144 0.000 1.169 645 G CA 1.571 46.598 45.100 -0.121 0.000 0.788 645 G HN 1.859 nan 8.290 nan 0.000 0.533 646 G N -1.130 107.569 108.800 -0.169 0.000 2.793 646 G HA2 0.535 4.528 3.960 0.054 0.000 0.248 646 G HA3 0.535 4.528 3.960 0.054 0.000 0.248 646 G C -1.617 173.073 174.900 -0.349 0.000 1.198 646 G CA -0.872 44.063 45.100 -0.275 0.000 0.865 646 G HN 0.038 nan 8.290 nan 0.000 0.534 647 Y N -1.839 118.585 120.300 0.206 0.000 2.630 647 Y HA 0.725 5.307 4.550 0.054 0.000 0.337 647 Y C -0.108 175.962 175.900 0.283 0.000 1.051 647 Y CA -1.012 57.247 58.100 0.265 0.000 1.121 647 Y CB 2.321 40.916 38.460 0.224 0.000 1.299 647 Y HN 0.383 nan 8.280 nan 0.000 0.498 648 V N 1.536 121.720 119.914 0.451 0.000 2.555 648 V HA 0.422 4.574 4.120 0.054 0.000 0.302 648 V C -1.758 174.429 176.094 0.155 0.000 1.038 648 V CA -0.741 61.699 62.300 0.233 0.000 0.887 648 V CB 1.507 33.377 31.823 0.079 0.000 0.991 648 V HN 0.655 nan 8.190 nan 0.000 0.434 649 Y N 6.156 126.277 120.300 -0.299 0.000 2.352 649 Y HA 0.749 5.332 4.550 0.054 0.000 0.339 649 Y C -0.282 175.339 175.900 -0.464 0.000 0.992 649 Y CA -1.051 56.744 58.100 -0.509 0.000 1.100 649 Y CB 1.587 39.575 38.460 -0.786 0.000 1.192 649 Y HN 0.676 nan 8.280 nan 0.000 0.458 650 F N 3.416 122.838 119.950 -0.880 0.000 2.565 650 F HA 0.796 5.356 4.527 0.054 0.000 0.313 650 F C -0.938 174.396 175.800 -0.776 0.000 1.091 650 F CA -1.132 56.504 58.000 -0.607 0.000 0.915 650 F CB 1.607 40.500 39.000 -0.177 0.000 1.208 650 F HN 0.498 nan 8.300 nan 0.000 0.453 651 E N 2.254 122.177 120.200 -0.462 0.000 2.191 651 E HA 0.383 4.766 4.350 0.054 0.000 0.263 651 E C -0.934 175.599 176.600 -0.112 0.000 0.881 651 E CA -0.533 55.672 56.400 -0.324 0.000 0.757 651 E CB 1.860 31.419 29.700 -0.236 0.000 1.147 651 E HN 0.722 nan 8.360 nan 0.000 0.414 652 E N 2.020 122.188 120.200 -0.054 0.000 2.252 652 E HA -0.261 4.122 4.350 0.054 0.000 0.218 652 E C -0.634 176.102 176.600 0.227 0.000 1.253 652 E CA 0.778 57.244 56.400 0.111 0.000 0.705 652 E CB -2.006 27.762 29.700 0.114 0.000 1.172 652 E HN 0.784 nan 8.360 nan 0.000 0.369 653 Y N -4.107 116.249 120.300 0.093 0.000 4.409 653 Y HA -0.301 4.281 4.550 0.054 0.000 0.228 653 Y C 0.682 176.604 175.900 0.037 0.000 1.108 653 Y CA 0.958 59.085 58.100 0.045 0.000 1.955 653 Y CB -1.676 36.757 38.460 -0.044 0.000 1.615 653 Y HN 0.554 nan 8.280 nan 0.000 0.665 654 A N -0.936 121.947 122.820 0.105 0.000 2.422 654 A HA 0.613 4.966 4.320 0.054 0.000 0.302 654 A C -0.656 176.956 177.584 0.048 0.000 1.041 654 A CA -0.885 51.206 52.037 0.090 0.000 0.708 654 A CB 0.716 19.765 19.000 0.081 0.000 1.257 654 A HN 0.244 nan 8.150 nan 0.000 0.414 655 Y N 1.925 122.209 120.300 -0.027 0.000 2.709 655 Y HA 0.216 4.799 4.550 0.054 0.000 0.348 655 Y C 1.422 177.308 175.900 -0.023 0.000 1.267 655 Y CA 2.011 60.085 58.100 -0.044 0.000 1.486 655 Y CB 0.879 39.321 38.460 -0.030 0.000 1.356 655 Y HN 0.775 nan 8.280 nan 0.000 0.639 656 S N 1.519 116.657 115.700 -0.938 0.000 3.829 656 S HA 0.227 4.730 4.470 0.054 0.000 0.201 656 S C -0.556 173.762 174.600 -0.469 0.000 1.005 656 S CA 0.492 58.429 58.200 -0.440 0.000 0.935 656 S CB -0.166 62.959 63.200 -0.126 0.000 1.181 656 S HN 0.969 nan 8.310 nan 0.000 0.622 657 H N -0.325 118.295 119.070 -0.751 0.000 3.001 657 H HA 0.549 5.138 4.556 0.054 0.000 0.266 657 H C -1.484 173.820 175.328 -0.041 0.000 1.532 657 H CA -0.727 55.180 56.048 -0.236 0.000 1.187 657 H CB 0.177 29.938 29.762 -0.001 0.000 1.881 657 H HN 0.423 nan 8.280 nan 0.000 0.643 658 Q N 0.022 119.933 119.800 0.185 0.000 2.445 658 Q HA 0.753 5.126 4.340 0.054 0.000 0.281 658 Q C -0.836 175.314 176.000 0.250 0.000 1.101 658 Q CA -1.066 54.845 55.803 0.180 0.000 0.833 658 Q CB 3.396 32.309 28.738 0.292 0.000 1.416 658 Q HN 0.436 nan 8.270 nan 0.000 0.451 659 L N -0.136 121.230 121.223 0.238 0.000 2.479 659 L HA 0.535 4.908 4.340 0.054 0.000 0.255 659 L C -0.776 176.210 176.870 0.193 0.000 1.026 659 L CA -0.832 54.150 54.840 0.236 0.000 0.842 659 L CB 2.362 44.574 42.059 0.255 0.000 1.444 659 L HN 0.697 nan 8.230 nan 0.000 0.409 660 S N -0.577 115.210 115.700 0.145 0.000 2.578 660 S HA 0.472 4.975 4.470 0.054 0.000 0.301 660 S C 0.662 175.321 174.600 0.097 0.000 1.091 660 S CA -0.801 57.447 58.200 0.080 0.000 1.032 660 S CB 1.929 65.162 63.200 0.056 0.000 1.064 660 S HN 0.671 nan 8.310 nan 0.000 0.508 661 R N 1.440 121.957 120.500 0.028 0.000 2.200 661 R HA -0.073 4.300 4.340 0.054 0.000 0.234 661 R C 2.243 178.591 176.300 0.081 0.000 1.127 661 R CA 1.220 57.381 56.100 0.102 0.000 0.989 661 R CB -0.938 29.367 30.300 0.008 0.000 0.869 661 R HN 0.780 nan 8.270 nan 0.000 0.459 662 A N 1.754 124.603 122.820 0.049 0.000 2.019 662 A HA -0.188 4.165 4.320 0.054 0.000 0.219 662 A C 1.368 178.970 177.584 0.030 0.000 1.164 662 A CA 1.646 53.703 52.037 0.033 0.000 0.644 662 A CB -0.177 18.839 19.000 0.027 0.000 0.805 662 A HN 0.187 nan 8.150 nan 0.000 0.449 663 D N -0.064 120.363 120.400 0.045 0.000 2.103 663 D HA 0.039 4.711 4.640 0.054 0.000 0.199 663 D C 0.790 177.084 176.300 -0.010 0.000 0.978 663 D CA 0.598 54.613 54.000 0.025 0.000 0.829 663 D CB -0.229 40.600 40.800 0.047 0.000 0.981 663 D HN 0.457 nan 8.370 nan 0.000 0.464 664 I N 2.117 122.677 120.570 -0.015 0.000 2.474 664 I HA 0.032 4.235 4.170 0.054 0.000 0.287 664 I C 0.951 177.033 176.117 -0.058 0.000 1.048 664 I CA -0.472 60.775 61.300 -0.088 0.000 1.383 664 I CB 1.141 39.029 38.000 -0.186 0.000 1.412 664 I HN -0.079 nan 8.210 nan 0.000 0.531 665 T N 1.976 116.483 114.554 -0.077 0.000 2.900 665 T HA 0.180 4.563 4.350 0.054 0.000 0.307 665 T C 0.138 174.801 174.700 -0.061 0.000 1.065 665 T CA -0.530 61.535 62.100 -0.058 0.000 1.105 665 T CB 0.732 69.564 68.868 -0.061 0.000 0.979 665 T HN 0.591 nan 8.240 nan 0.000 0.544 666 T N 1.840 116.367 114.554 -0.046 0.000 2.885 666 T HA 0.660 5.043 4.350 0.054 0.000 0.285 666 T C -0.054 174.608 174.700 -0.062 0.000 1.019 666 T CA -0.688 61.382 62.100 -0.049 0.000 1.010 666 T CB 1.424 70.275 68.868 -0.028 0.000 1.022 666 T HN 0.997 nan 8.240 nan 0.000 0.466 667 V N -0.683 119.180 119.914 -0.086 0.000 3.040 667 V HA 0.956 5.109 4.120 0.054 0.000 0.312 667 V C -0.469 175.526 176.094 -0.164 0.000 1.115 667 V CA -0.894 61.344 62.300 -0.102 0.000 0.998 667 V CB 2.003 33.768 31.823 -0.096 0.000 1.042 667 V HN 0.805 nan 8.190 nan 0.000 0.433 668 S N 0.149 115.733 115.700 -0.193 0.000 2.513 668 S HA 0.572 5.074 4.470 0.054 0.000 0.299 668 S C 0.840 175.229 174.600 -0.351 0.000 1.087 668 S CA 0.222 58.196 58.200 -0.376 0.000 1.012 668 S CB 1.932 64.940 63.200 -0.321 0.000 1.044 668 S HN 1.541 nan 8.310 nan 0.000 0.485 669 T N 1.480 115.710 114.554 -0.540 0.000 3.100 669 T HA 0.281 4.664 4.350 0.054 0.000 0.253 669 T C 0.034 174.700 174.700 -0.056 0.000 1.118 669 T CA 0.130 62.076 62.100 -0.257 0.000 1.058 669 T CB -0.531 68.221 68.868 -0.193 0.000 0.953 669 T HN 0.373 nan 8.240 nan 0.000 0.515 670 F N 2.680 122.635 119.950 0.008 0.000 2.471 670 F HA 0.427 4.987 4.527 0.054 0.000 0.365 670 F C 0.786 176.595 175.800 0.015 0.000 1.095 670 F CA -2.895 55.115 58.000 0.017 0.000 1.174 670 F CB -0.183 38.829 39.000 0.021 0.000 1.105 670 F HN 0.053 nan 8.300 nan 0.000 0.535 671 I N 4.309 125.000 120.570 0.201 0.000 2.556 671 I HA 0.038 4.241 4.170 0.054 0.000 0.284 671 I C 0.478 176.664 176.117 0.116 0.000 1.114 671 I CA -0.190 61.182 61.300 0.119 0.000 1.418 671 I CB 0.191 38.242 38.000 0.086 0.000 1.394 671 I HN 0.470 nan 8.210 nan 0.000 0.552 672 D N 5.705 126.157 120.400 0.088 0.000 2.423 672 D HA 0.584 5.257 4.640 0.054 0.000 0.255 672 D C -0.422 175.909 176.300 0.051 0.000 1.174 672 D CA -0.282 53.761 54.000 0.072 0.000 1.008 672 D CB 1.849 42.686 40.800 0.062 0.000 1.101 672 D HN 0.225 nan 8.370 nan 0.000 0.516 673 L N 1.518 122.764 121.223 0.037 0.000 2.845 673 L HA 0.167 4.540 4.340 0.054 0.000 0.253 673 L C -1.436 175.443 176.870 0.015 0.000 0.959 673 L CA -0.471 54.385 54.840 0.026 0.000 1.001 673 L CB 1.045 43.120 42.059 0.027 0.000 1.374 673 L HN 0.147 nan 8.230 nan 0.000 0.469 674 N N 5.660 124.368 118.700 0.013 0.000 2.663 674 N HA 0.234 5.007 4.740 0.054 0.000 0.250 674 N C -0.870 174.642 175.510 0.002 0.000 1.129 674 N CA -0.248 52.807 53.050 0.008 0.000 0.995 674 N CB 0.128 38.620 38.487 0.009 0.000 1.324 674 N HN 0.451 nan 8.380 nan 0.000 0.512 675 I N 2.483 123.051 120.570 -0.003 0.000 2.342 675 I HA 0.199 4.401 4.170 0.054 0.000 0.291 675 I C 0.938 177.050 176.117 -0.008 0.000 1.010 675 I CA -0.229 61.066 61.300 -0.008 0.000 1.308 675 I CB 0.701 38.692 38.000 -0.015 0.000 1.400 675 I HN 0.369 nan 8.210 nan 0.000 0.488 676 T N 4.095 118.644 114.554 -0.007 0.000 2.926 676 T HA 0.740 5.123 4.350 0.054 0.000 0.289 676 T C -0.020 174.675 174.700 -0.007 0.000 1.054 676 T CA -0.936 61.160 62.100 -0.007 0.000 1.015 676 T CB 1.940 70.805 68.868 -0.005 0.000 1.167 676 T HN 0.344 nan 8.240 nan 0.000 0.526 677 M N 1.025 120.621 119.600 -0.006 0.000 2.371 677 M HA 0.478 4.991 4.480 0.054 0.000 0.301 677 M C -0.557 175.743 176.300 -0.001 0.000 1.173 677 M CA -1.052 54.245 55.300 -0.004 0.000 1.020 677 M CB 0.991 33.589 32.600 -0.003 0.000 1.490 677 M HN 0.539 nan 8.290 nan 0.000 0.485 678 L N 2.979 124.203 121.223 0.002 0.000 2.278 678 L HA 0.220 4.593 4.340 0.054 0.000 0.287 678 L C 0.054 176.930 176.870 0.010 0.000 1.072 678 L CA -0.262 54.581 54.840 0.005 0.000 0.819 678 L CB 0.252 42.317 42.059 0.009 0.000 1.176 678 L HN 0.535 nan 8.230 nan 0.000 0.435 679 E N 2.947 123.151 120.200 0.007 0.000 2.418 679 E HA 0.026 4.408 4.350 0.054 0.000 0.261 679 E C -0.762 175.853 176.600 0.024 0.000 1.070 679 E CA -0.385 56.022 56.400 0.011 0.000 0.931 679 E CB 0.194 29.898 29.700 0.006 0.000 0.954 679 E HN 0.490 nan 8.360 nan 0.000 0.439 680 D N 1.053 121.465 120.400 0.021 0.000 2.399 680 D HA 0.079 4.752 4.640 0.054 0.000 0.241 680 D C 0.049 176.371 176.300 0.037 0.000 1.133 680 D CA 0.553 54.569 54.000 0.026 0.000 0.890 680 D CB 0.430 41.234 40.800 0.006 0.000 1.201 680 D HN 0.435 nan 8.370 nan 0.000 0.432 681 H N 0.718 119.718 119.070 -0.116 0.000 2.894 681 H HA 0.292 4.881 4.556 0.054 0.000 0.367 681 H C -1.244 173.884 175.328 -0.334 0.000 1.144 681 H CA -0.618 55.286 56.048 -0.240 0.000 1.180 681 H CB 1.795 31.357 29.762 -0.333 0.000 1.758 681 H HN 0.164 nan 8.280 nan 0.000 0.541 682 E N 3.316 122.890 120.200 -1.043 0.000 2.175 682 E HA 0.246 4.629 4.350 0.054 0.000 0.278 682 E C -1.188 174.876 176.600 -0.894 0.000 0.969 682 E CA -0.550 55.434 56.400 -0.692 0.000 0.796 682 E CB 0.650 30.133 29.700 -0.361 0.000 1.104 682 E HN 0.346 nan 8.360 nan 0.000 0.395 683 F N 4.308 124.138 119.950 -0.199 0.000 2.351 683 F HA 0.180 4.739 4.527 0.054 0.000 0.362 683 F C 0.141 175.916 175.800 -0.041 0.000 1.131 683 F CA -1.037 56.931 58.000 -0.054 0.000 1.187 683 F CB 0.475 39.500 39.000 0.041 0.000 1.434 683 F HN 0.179 nan 8.300 nan 0.000 0.553 684 V N 1.888 121.842 119.914 0.066 0.000 2.655 684 V HA 0.301 4.454 4.120 0.054 0.000 0.300 684 V C -1.961 174.183 176.094 0.082 0.000 1.044 684 V CA -1.921 60.408 62.300 0.049 0.000 1.095 684 V CB -0.231 31.598 31.823 0.010 0.000 0.952 684 V HN 0.384 nan 8.190 nan 0.000 0.485 685 P HA 0.394 nan 4.420 nan 0.000 0.267 685 P C -0.827 176.501 177.300 0.046 0.000 1.195 685 P CA -0.014 63.117 63.100 0.052 0.000 0.773 685 P CB 0.300 32.022 31.700 0.037 0.000 0.837 686 L N 1.290 122.537 121.223 0.041 0.000 2.710 686 L HA 0.345 4.718 4.340 0.054 0.000 0.262 686 L C -1.221 175.658 176.870 0.015 0.000 0.940 686 L CA -0.011 54.845 54.840 0.028 0.000 0.944 686 L CB 1.636 43.719 42.059 0.040 0.000 1.348 686 L HN 0.337 nan 8.230 nan 0.000 0.425 687 E N 3.275 123.475 120.200 0.001 0.000 2.266 687 E HA 0.433 4.816 4.350 0.054 0.000 0.268 687 E C 0.079 176.642 176.600 -0.062 0.000 0.879 687 E CA -0.826 55.570 56.400 -0.007 0.000 0.762 687 E CB 2.585 32.297 29.700 0.020 0.000 1.199 687 E HN 0.442 nan 8.360 nan 0.000 0.422 688 V N 1.715 121.566 119.914 -0.106 0.000 2.407 688 V HA -0.105 4.048 4.120 0.054 0.000 0.245 688 V C -0.019 175.750 176.094 -0.540 0.000 1.041 688 V CA 1.229 63.340 62.300 -0.315 0.000 1.040 688 V CB -0.259 31.374 31.823 -0.316 0.000 0.671 688 V HN 0.560 nan 8.190 nan 0.000 0.455 689 Y N 0.059 120.366 120.300 0.012 0.000 2.331 689 Y HA 0.449 5.033 4.550 0.056 0.000 0.326 689 Y C 0.717 176.624 175.900 0.011 0.000 1.020 689 Y CA -0.899 57.205 58.100 0.005 0.000 1.136 689 Y CB 1.319 39.776 38.460 -0.004 0.000 1.157 689 Y HN 0.080 nan 8.280 nan 0.000 0.444 690 T N -1.304 113.338 114.554 0.148 0.000 2.640 690 T HA 0.059 4.441 4.350 0.054 0.000 0.316 690 T C 1.388 176.154 174.700 0.109 0.000 1.036 690 T CA -0.114 62.051 62.100 0.108 0.000 1.009 690 T CB 0.949 69.877 68.868 0.100 0.000 1.017 690 T HN 0.836 nan 8.240 nan 0.000 0.530 691 R N -0.324 120.234 120.500 0.098 0.000 2.070 691 R HA -0.171 4.201 4.340 0.054 0.000 0.232 691 R C 2.534 178.898 176.300 0.106 0.000 1.138 691 R CA 2.056 58.209 56.100 0.089 0.000 0.936 691 R CB -1.076 29.272 30.300 0.080 0.000 0.839 691 R HN 0.936 nan 8.270 nan 0.000 0.429 692 H N 0.769 119.860 119.070 0.034 0.000 2.353 692 H HA -0.129 4.459 4.556 0.053 0.000 0.298 692 H C 1.549 176.894 175.328 0.029 0.000 1.103 692 H CA 2.385 58.450 56.048 0.027 0.000 1.293 692 H CB -0.173 29.605 29.762 0.026 0.000 1.372 692 H HN 0.427 nan 8.280 nan 0.000 0.501 693 E N -0.315 119.809 120.200 -0.128 0.000 2.086 693 E HA -0.192 4.190 4.350 0.054 0.000 0.200 693 E C 2.187 178.678 176.600 -0.181 0.000 1.012 693 E CA 1.402 57.697 56.400 -0.175 0.000 0.812 693 E CB -0.050 29.671 29.700 0.036 0.000 0.743 693 E HN 0.485 nan 8.360 nan 0.000 0.453 694 I N 1.057 121.568 120.570 -0.099 0.000 2.233 694 I HA -0.200 4.002 4.170 0.054 0.000 0.243 694 I C 2.452 178.517 176.117 -0.087 0.000 1.093 694 I CA 1.183 62.424 61.300 -0.099 0.000 1.380 694 I CB -0.966 37.006 38.000 -0.048 0.000 1.067 694 I HN 0.017 nan 8.210 nan 0.000 0.413 695 K N 1.275 121.645 120.400 -0.051 0.000 2.160 695 K HA -0.259 4.094 4.320 0.054 0.000 0.206 695 K C 1.525 178.097 176.600 -0.047 0.000 1.047 695 K CA 2.011 58.292 56.287 -0.010 0.000 0.930 695 K CB -0.221 32.327 32.500 0.081 0.000 0.720 695 K HN 0.251 nan 8.250 nan 0.000 0.450 696 D N -1.151 119.151 120.400 -0.163 0.000 2.339 696 D HA 0.011 4.684 4.640 0.054 0.000 0.217 696 D C 1.378 177.601 176.300 -0.128 0.000 1.050 696 D CA 0.578 54.479 54.000 -0.165 0.000 0.856 696 D CB 0.221 40.808 40.800 -0.355 0.000 0.922 696 D HN 0.318 nan 8.370 nan 0.000 0.518 697 S N -0.923 114.698 115.700 -0.132 0.000 2.399 697 S HA -0.001 4.501 4.470 0.054 0.000 0.231 697 S C 1.472 176.022 174.600 -0.084 0.000 1.022 697 S CA 0.419 58.546 58.200 -0.122 0.000 0.983 697 S CB -0.659 62.452 63.200 -0.149 0.000 0.803 697 S HN 0.179 nan 8.310 nan 0.000 0.480 698 G N 1.071 109.833 108.800 -0.063 0.000 2.483 698 G HA2 0.441 4.434 3.960 0.054 0.000 0.248 698 G HA3 0.441 4.434 3.960 0.054 0.000 0.248 698 G C 0.452 175.335 174.900 -0.029 0.000 1.248 698 G CA -0.383 44.693 45.100 -0.041 0.000 0.838 698 G HN 0.275 nan 8.290 nan 0.000 0.566 699 L N 1.664 122.873 121.223 -0.024 0.000 2.044 699 L HA 0.333 4.705 4.340 0.054 0.000 0.205 699 L C 1.073 177.942 176.870 -0.002 0.000 1.075 699 L CA 1.252 56.083 54.840 -0.016 0.000 0.747 699 L CB -0.500 41.548 42.059 -0.018 0.000 0.903 699 L HN 0.415 nan 8.230 nan 0.000 0.435 700 L N -0.259 120.968 121.223 0.007 0.000 2.334 700 L HA 0.336 4.709 4.340 0.054 0.000 0.273 700 L C -1.074 175.821 176.870 0.042 0.000 1.013 700 L CA -0.689 54.166 54.840 0.025 0.000 0.816 700 L CB 1.725 43.803 42.059 0.032 0.000 1.278 700 L HN -0.047 nan 8.230 nan 0.000 0.431 701 D N 0.448 120.880 120.400 0.054 0.000 2.461 701 D HA 0.111 4.784 4.640 0.054 0.000 0.240 701 D C 0.521 176.883 176.300 0.103 0.000 1.094 701 D CA -0.407 53.637 54.000 0.074 0.000 0.868 701 D CB 0.755 41.588 40.800 0.055 0.000 1.062 701 D HN 0.355 nan 8.370 nan 0.000 0.530 702 Y N 2.950 123.252 120.300 0.003 0.000 2.029 702 Y HA -0.365 4.177 4.550 -0.013 0.000 0.269 702 Y C 1.971 177.876 175.900 0.008 0.000 1.201 702 Y CA 2.581 60.684 58.100 0.004 0.000 1.115 702 Y CB -0.790 37.673 38.460 0.005 0.000 0.945 702 Y HN 0.404 nan 8.280 nan 0.000 0.497 703 T N -0.085 114.478 114.554 0.015 0.000 2.665 703 T HA -0.278 4.105 4.350 0.054 0.000 0.268 703 T C 2.050 176.695 174.700 -0.091 0.000 1.035 703 T CA 2.325 64.380 62.100 -0.076 0.000 1.151 703 T CB -0.764 68.114 68.868 0.016 0.000 0.862 703 T HN 0.646 nan 8.240 nan 0.000 0.438 704 E N 0.420 120.599 120.200 -0.035 0.000 2.204 704 E HA -0.046 4.336 4.350 0.054 0.000 0.194 704 E C 2.294 178.866 176.600 -0.045 0.000 0.989 704 E CA 1.204 57.589 56.400 -0.026 0.000 0.824 704 E CB -0.931 28.772 29.700 0.006 0.000 0.756 704 E HN 0.466 nan 8.360 nan 0.000 0.477 705 V N 0.673 120.542 119.914 -0.075 0.000 2.331 705 V HA -0.177 3.976 4.120 0.054 0.000 0.242 705 V C 2.590 178.606 176.094 -0.130 0.000 1.034 705 V CA 1.362 63.615 62.300 -0.078 0.000 1.027 705 V CB -0.184 31.607 31.823 -0.053 0.000 0.667 705 V HN 0.446 nan 8.190 nan 0.000 0.457 706 Q N 0.180 119.821 119.800 -0.264 0.000 2.152 706 Q HA -0.225 4.148 4.340 0.054 0.000 0.206 706 Q C 2.305 178.221 176.000 -0.140 0.000 0.985 706 Q CA 1.464 57.106 55.803 -0.268 0.000 0.863 706 Q CB -0.617 27.847 28.738 -0.458 0.000 0.904 706 Q HN 0.437 nan 8.270 nan 0.000 0.422 707 R N 0.799 121.230 120.500 -0.115 0.000 2.075 707 R HA -0.076 4.297 4.340 0.054 0.000 0.232 707 R C 2.207 178.489 176.300 -0.030 0.000 1.126 707 R CA 1.417 57.480 56.100 -0.062 0.000 0.963 707 R CB -0.109 30.161 30.300 -0.050 0.000 0.858 707 R HN 0.202 nan 8.270 nan 0.000 0.435 708 R N 0.207 120.694 120.500 -0.022 0.000 2.062 708 R HA -0.005 4.368 4.340 0.054 0.000 0.226 708 R C 2.015 178.341 176.300 0.045 0.000 1.125 708 R CA 1.533 57.642 56.100 0.016 0.000 0.966 708 R CB -0.183 30.129 30.300 0.021 0.000 0.861 708 R HN 0.331 nan 8.270 nan 0.000 0.433 709 N N 0.255 118.961 118.700 0.011 0.000 2.025 709 N HA -0.215 4.558 4.740 0.054 0.000 0.194 709 N C 1.415 176.950 175.510 0.042 0.000 1.044 709 N CA 1.535 54.594 53.050 0.014 0.000 0.851 709 N CB -0.091 38.375 38.487 -0.035 0.000 1.036 709 N HN 0.378 nan 8.380 nan 0.000 0.422 710 Q N 0.394 120.198 119.800 0.007 0.000 2.515 710 Q HA 0.079 4.452 4.340 0.054 0.000 0.212 710 Q C 1.320 177.341 176.000 0.035 0.000 0.970 710 Q CA 0.146 55.958 55.803 0.016 0.000 0.941 710 Q CB 0.267 28.994 28.738 -0.018 0.000 0.998 710 Q HN 0.423 nan 8.270 nan 0.000 0.518 711 L N -0.867 120.387 121.223 0.053 0.000 2.640 711 L HA 0.035 4.408 4.340 0.054 0.000 0.230 711 L C 1.668 178.579 176.870 0.069 0.000 1.123 711 L CA 0.057 54.919 54.840 0.036 0.000 0.900 711 L CB 0.102 42.165 42.059 0.008 0.000 1.146 711 L HN 0.292 nan 8.230 nan 0.000 0.484 712 H N 0.458 119.556 119.070 0.047 0.000 2.267 712 H HA -0.237 4.358 4.556 0.064 0.000 0.297 712 H C 1.647 177.053 175.328 0.130 0.000 1.080 712 H CA 2.470 58.594 56.048 0.127 0.000 1.278 712 H CB 0.291 30.125 29.762 0.120 0.000 1.365 712 H HN 0.210 nan 8.280 nan 0.000 0.489 713 D N -0.155 120.340 120.400 0.157 0.000 2.149 713 D HA -0.140 4.532 4.640 0.054 0.000 0.198 713 D C 2.308 178.604 176.300 -0.007 0.000 0.990 713 D CA 0.947 54.998 54.000 0.085 0.000 0.839 713 D CB -0.277 40.577 40.800 0.089 0.000 0.948 713 D HN 0.379 nan 8.370 nan 0.000 0.460 714 L N -0.113 121.088 121.223 -0.036 0.000 2.201 714 L HA -0.089 4.284 4.340 0.054 0.000 0.212 714 L C 2.393 179.174 176.870 -0.150 0.000 1.105 714 L CA 0.984 55.780 54.840 -0.073 0.000 0.775 714 L CB -0.010 42.011 42.059 -0.063 0.000 0.913 714 L HN -0.025 nan 8.230 nan 0.000 0.440 715 R N -1.358 118.986 120.500 -0.261 0.000 2.090 715 R HA 0.035 4.407 4.340 0.054 0.000 0.219 715 R C 1.806 177.757 176.300 -0.582 0.000 1.100 715 R CA 1.059 56.855 56.100 -0.507 0.000 0.991 715 R CB -0.023 29.799 30.300 -0.797 0.000 0.893 715 R HN 0.216 nan 8.270 nan 0.000 0.443 716 F N -0.284 119.545 119.950 -0.202 0.000 2.717 716 F HA 0.387 4.944 4.527 0.050 0.000 0.297 716 F C 0.763 176.503 175.800 -0.101 0.000 1.113 716 F CA -0.463 57.435 58.000 -0.169 0.000 1.319 716 F CB 0.707 39.552 39.000 -0.258 0.000 1.097 716 F HN -0.048 nan 8.300 nan 0.000 0.595 717 A N -0.807 122.046 122.820 0.056 0.000 2.479 717 A HA 0.495 4.847 4.320 0.054 0.000 0.296 717 A C -1.497 176.095 177.584 0.013 0.000 1.121 717 A CA -0.590 51.476 52.037 0.047 0.000 0.743 717 A CB 1.000 20.041 19.000 0.068 0.000 1.323 717 A HN -0.064 nan 8.150 nan 0.000 0.415 718 D N 0.177 120.586 120.400 0.014 0.000 2.232 718 D HA 0.529 5.201 4.640 0.054 0.000 0.242 718 D C 0.003 176.308 176.300 0.008 0.000 1.093 718 D CA -0.069 53.933 54.000 0.004 0.000 0.845 718 D CB 1.183 41.985 40.800 0.003 0.000 1.124 718 D HN 0.264 nan 8.370 nan 0.000 0.467 719 I N 1.626 122.198 120.570 0.003 0.000 4.181 719 I HA 0.094 4.297 4.170 0.054 0.000 0.331 719 I C 1.134 177.253 176.117 0.003 0.000 1.312 719 I CA -0.020 61.284 61.300 0.006 0.000 1.146 719 I CB 0.329 38.333 38.000 0.006 0.000 1.074 719 I HN 0.157 nan 8.210 nan 0.000 0.402 720 D N 0.157 120.556 120.400 -0.001 0.000 2.407 720 D HA 0.120 4.793 4.640 0.054 0.000 0.208 720 D C 0.513 176.813 176.300 -0.001 0.000 1.083 720 D CA 0.456 54.455 54.000 -0.002 0.000 0.844 720 D CB 0.297 41.093 40.800 -0.006 0.000 0.967 720 D HN 0.131 nan 8.370 nan 0.000 0.506 721 T N 1.548 116.102 114.554 -0.001 0.000 2.869 721 T HA 0.395 4.777 4.350 0.054 0.000 0.295 721 T C 0.486 175.187 174.700 0.001 0.000 0.987 721 T CA -0.444 61.656 62.100 -0.000 0.000 1.109 721 T CB 1.774 70.642 68.868 -0.000 0.000 0.932 721 T HN -0.132 nan 8.240 nan 0.000 0.518 722 V N 1.186 121.100 119.914 0.001 0.000 2.864 722 V HA 0.783 4.936 4.120 0.054 0.000 0.314 722 V C -0.728 175.367 176.094 0.001 0.000 1.073 722 V CA -1.207 61.094 62.300 0.001 0.000 0.956 722 V CB 1.665 33.488 31.823 0.001 0.000 1.023 722 V HN 0.635 nan 8.190 nan 0.000 0.435 723 I N 2.023 122.594 120.570 0.001 0.000 2.465 723 I HA 0.870 5.073 4.170 0.054 0.000 0.291 723 I C 0.328 176.446 176.117 0.001 0.000 1.014 723 I CA 0.604 61.904 61.300 0.000 0.000 1.093 723 I CB 1.566 39.566 38.000 -0.000 0.000 1.267 723 I HN 1.209 nan 8.210 nan 0.000 0.431 724 H N 0.000 119.070 119.070 0.001 0.000 2.539 724 H HA 0.000 4.589 4.556 0.054 0.000 0.296 724 H CA 0.000 56.049 56.048 0.001 0.000 1.023 724 H CB 0.000 29.763 29.762 0.001 0.000 1.292 724 H HN 0.000 nan 8.280 nan 0.000 0.496