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 2gum_1_B DATA FIRST_RESID 109 DATA SEQUENCE TDANFYVcPP PTGATVVQFE QPRRcPTRPE GQNYTEGIAV VFKENIAPYK DATA SEQUENCE FKATMYYKDV TVSQVWFGHR YSQFMGIFED RAPVPFEEVI DKINAKGVcR DATA SEQUENCE STAKYVRNNL ETTAFHRDDH ETDMELKPAN AATRTSRGWH TTDLKYNPSR DATA SEQUENCE VEAFHRYGTT VNcIVEEVDA RSVYPYDEFV LATGDFVYMS PFYGYREGSH DATA SEQUENCE TEHTTYAADR FKQVDGFYAR DLXXXXXXTA PTTRNLLTTP KFTVAWDWVP DATA SEQUENCE KRPSVcTMTK WQEVDEMLRS EYGGSFRFSS DAISTTFTTN LTEYPLSRVD DATA SEQUENCE LGDcIGKDAR DAMDRIFARR YNATHIKVGQ PQYYQANGGF LIAYQPLLSN DATA SEQUENCE TLAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXSVERIKTT SSIEFARLQF DATA SEQUENCE TYNHIQRHVN DMLGRVAIAW cELQNHELTL WNEARKLNPN AIASVTVGRR DATA SEQUENCE VSARMLGDVM AVSTcVPVAA DNVIVQNSMR ISSRPGAcYS RPLVSFRYED DATA SEQUENCE QGPLVEGQLG ENNELRLTRD AIEPcTVGHR RYFTFGGGYV YFEEYAYSHQ DATA SEQUENCE LSRADITTVS TFIDLNITML EDHEFVPLEV YTRHEIKDSG LLDYTEVQRR DATA SEQUENCE NQLHDLRFAD IDTVIH 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 109 T HA 0.000 nan 4.350 nan 0.000 0.228 109 T C 0.000 174.697 174.700 -0.005 0.000 1.109 109 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 109 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 110 D N 0.805 121.196 120.400 -0.014 0.000 2.552 110 D HA 0.427 5.067 4.640 0.000 0.000 0.285 110 D C 0.344 176.616 176.300 -0.048 0.000 1.206 110 D CA -0.419 53.584 54.000 0.005 0.000 0.826 110 D CB 0.691 41.526 40.800 0.059 0.000 1.179 110 D HN 0.718 nan 8.370 nan 0.000 0.508 111 A N 2.939 125.707 122.820 -0.086 0.000 2.281 111 A HA 0.027 4.347 4.320 0.000 0.000 0.231 111 A C 0.784 178.244 177.584 -0.207 0.000 1.317 111 A CA -0.224 51.706 52.037 -0.178 0.000 0.959 111 A CB -0.708 18.219 19.000 -0.123 0.000 0.900 111 A HN 0.543 nan 8.150 nan 0.000 0.497 112 N N -0.618 117.994 118.700 -0.146 0.000 2.518 112 N HA 0.470 5.210 4.740 0.000 0.000 0.283 112 N C -0.948 174.385 175.510 -0.295 0.000 1.119 112 N CA -0.466 52.488 53.050 -0.161 0.000 0.983 112 N CB 0.418 38.804 38.487 -0.168 0.000 1.139 112 N HN 0.124 nan 8.380 nan 0.000 0.465 113 F N 1.979 121.726 119.950 -0.338 0.000 2.380 113 F HA 0.420 4.947 4.527 -0.000 0.000 0.321 113 F C -0.443 175.049 175.800 -0.513 0.000 1.103 113 F CA -0.033 57.803 58.000 -0.274 0.000 1.067 113 F CB 0.733 39.577 39.000 -0.261 0.000 1.265 113 F HN 0.383 nan 8.300 nan 0.000 0.517 114 Y N -0.578 119.752 120.300 0.050 0.000 2.534 114 Y HA 0.601 5.151 4.550 0.000 0.000 0.345 114 Y C -0.957 174.911 175.900 -0.052 0.000 1.031 114 Y CA -1.299 56.797 58.100 -0.005 0.000 1.022 114 Y CB 1.736 40.192 38.460 -0.007 0.000 1.292 114 Y HN 0.150 nan 8.280 nan 0.000 0.459 115 V N 1.683 121.663 119.914 0.110 0.000 2.459 115 V HA 0.427 4.547 4.120 0.000 0.000 0.295 115 V C -0.826 175.355 176.094 0.144 0.000 1.029 115 V CA -0.787 61.551 62.300 0.065 0.000 0.874 115 V CB 1.488 33.355 31.823 0.074 0.000 0.985 115 V HN 0.915 nan 8.190 nan 0.000 0.438 116 c N 6.199 124.867 118.600 0.114 0.000 2.362 116 c HA 0.454 5.024 4.570 0.000 0.000 0.309 116 c C -2.217 171.929 174.090 0.094 0.000 1.110 116 c CA -1.376 55.016 56.329 0.104 0.000 1.485 116 c CB 0.251 42.806 42.510 0.075 0.000 1.949 116 c HN 0.677 nan 8.230 nan 0.000 0.419 117 P HA 0.141 nan 4.420 nan 0.000 0.267 117 P C -2.501 174.838 177.300 0.065 0.000 1.200 117 P CA -0.463 62.690 63.100 0.088 0.000 0.772 117 P CB -0.060 31.691 31.700 0.084 0.000 0.855 118 P HA 0.078 nan 4.420 nan 0.000 0.264 118 P C -2.298 175.024 177.300 0.037 0.000 1.193 118 P CA -0.517 62.609 63.100 0.043 0.000 0.763 118 P CB -0.687 31.036 31.700 0.039 0.000 0.810 119 P HA 0.111 nan 4.420 nan 0.000 0.271 119 P C -0.251 177.060 177.300 0.020 0.000 1.218 119 P CA 0.038 63.153 63.100 0.025 0.000 0.780 119 P CB 0.405 32.117 31.700 0.020 0.000 0.901 120 T N -2.239 112.325 114.554 0.017 0.000 2.942 120 T HA 0.471 4.821 4.350 0.000 0.000 0.289 120 T C 1.471 176.176 174.700 0.009 0.000 1.044 120 T CA -0.509 61.599 62.100 0.013 0.000 1.023 120 T CB 1.360 70.236 68.868 0.014 0.000 1.123 120 T HN 0.370 nan 8.240 nan 0.000 0.512 121 G N -0.039 108.764 108.800 0.005 0.000 2.564 121 G HA2 0.016 3.976 3.960 0.000 0.000 0.217 121 G HA3 0.016 3.976 3.960 0.000 0.000 0.217 121 G C 1.536 176.438 174.900 0.003 0.000 1.120 121 G CA 0.775 45.876 45.100 0.002 0.000 0.752 121 G HN 1.176 nan 8.290 nan 0.000 0.558 122 A N -0.161 122.662 122.820 0.006 0.000 1.893 122 A HA -0.088 4.232 4.320 0.000 0.000 0.222 122 A C 1.537 179.125 177.584 0.006 0.000 1.309 122 A CA 2.087 54.128 52.037 0.007 0.000 0.681 122 A CB -0.777 18.230 19.000 0.011 0.000 0.842 122 A HN 0.363 nan 8.150 nan 0.000 0.468 123 T N -1.019 113.539 114.554 0.007 0.000 2.824 123 T HA 0.584 4.934 4.350 0.000 0.000 0.282 123 T C -0.888 173.813 174.700 0.001 0.000 0.993 123 T CA -0.431 61.672 62.100 0.006 0.000 0.967 123 T CB 1.817 70.691 68.868 0.010 0.000 0.960 123 T HN 0.185 nan 8.240 nan 0.000 0.441 124 V N 3.344 123.256 119.914 -0.003 0.000 2.789 124 V HA 0.823 4.943 4.120 0.000 0.000 0.311 124 V C -0.424 175.662 176.094 -0.014 0.000 1.073 124 V CA -0.785 61.508 62.300 -0.013 0.000 0.921 124 V CB 2.080 33.893 31.823 -0.017 0.000 1.009 124 V HN 0.870 nan 8.190 nan 0.000 0.426 125 V N 2.348 122.246 119.914 -0.027 0.000 3.078 125 V HA 0.841 4.961 4.120 0.000 0.000 0.311 125 V C -1.031 175.026 176.094 -0.061 0.000 1.138 125 V CA -0.659 61.630 62.300 -0.019 0.000 1.007 125 V CB 1.944 33.773 31.823 0.011 0.000 1.045 125 V HN 1.020 nan 8.190 nan 0.000 0.432 126 Q N 2.186 121.969 119.800 -0.028 0.000 2.433 126 Q HA 0.612 4.952 4.340 0.000 0.000 0.279 126 Q C -1.461 174.596 176.000 0.096 0.000 1.105 126 Q CA -0.838 54.931 55.803 -0.057 0.000 0.815 126 Q CB 2.708 31.433 28.738 -0.022 0.000 1.403 126 Q HN 0.735 nan 8.270 nan 0.000 0.435 127 F N 0.810 120.751 119.950 -0.016 0.000 2.389 127 F HA 0.168 4.695 4.527 0.000 0.000 0.337 127 F C 0.993 176.775 175.800 -0.030 0.000 1.112 127 F CA -0.817 57.163 58.000 -0.034 0.000 1.192 127 F CB 1.190 40.175 39.000 -0.024 0.000 1.185 127 F HN 0.677 nan 8.300 nan 0.000 0.552 128 E N 2.560 122.845 120.200 0.142 0.000 2.392 128 E HA -0.002 4.348 4.350 0.000 0.000 0.264 128 E C -0.535 176.101 176.600 0.059 0.000 1.024 128 E CA -0.749 55.687 56.400 0.060 0.000 0.903 128 E CB 0.747 30.449 29.700 0.002 0.000 0.963 128 E HN 0.447 nan 8.360 nan 0.000 0.432 129 Q N 2.937 122.767 119.800 0.050 0.000 2.256 129 Q HA 0.329 4.669 4.340 0.000 0.000 0.232 129 Q C -2.162 173.855 176.000 0.027 0.000 0.965 129 Q CA -2.012 53.819 55.803 0.047 0.000 0.908 129 Q CB 0.207 28.971 28.738 0.043 0.000 1.209 129 Q HN 0.506 nan 8.270 nan 0.000 0.489 130 P HA -0.084 nan 4.420 nan 0.000 0.263 130 P C -0.474 176.837 177.300 0.018 0.000 1.168 130 P CA 0.747 63.860 63.100 0.022 0.000 0.759 130 P CB 0.453 32.170 31.700 0.029 0.000 0.782 131 R N 2.140 122.650 120.500 0.016 0.000 2.532 131 R HA 0.363 4.703 4.340 0.000 0.000 0.272 131 R C 0.623 176.935 176.300 0.020 0.000 1.032 131 R CA -0.892 55.218 56.100 0.018 0.000 1.089 131 R CB 0.829 31.142 30.300 0.021 0.000 1.098 131 R HN 0.434 nan 8.270 nan 0.000 0.526 132 R N 1.853 122.364 120.500 0.019 0.000 2.248 132 R HA 0.121 4.461 4.340 0.000 0.000 0.328 132 R C -0.745 175.567 176.300 0.020 0.000 1.067 132 R CA -0.344 55.767 56.100 0.018 0.000 0.924 132 R CB 0.228 30.537 30.300 0.015 0.000 1.013 132 R HN 0.578 nan 8.270 nan 0.000 0.454 133 c N 6.143 124.755 118.600 0.021 0.000 2.595 133 c HA 0.328 4.898 4.570 0.000 0.000 0.384 133 c C -1.645 172.457 174.090 0.021 0.000 1.289 133 c CA -1.057 55.287 56.329 0.025 0.000 2.372 133 c CB 0.314 42.838 42.510 0.023 0.000 2.593 133 c HN 0.719 nan 8.230 nan 0.000 0.639 134 P HA 0.302 nan 4.420 nan 0.000 0.273 134 P C -0.358 176.949 177.300 0.012 0.000 1.250 134 P CA 0.034 63.144 63.100 0.016 0.000 0.793 134 P CB 0.357 32.067 31.700 0.017 0.000 1.011 135 T N -2.056 112.503 114.554 0.008 0.000 2.912 135 T HA 0.504 4.854 4.350 0.000 0.000 0.288 135 T C -0.090 174.611 174.700 0.002 0.000 1.030 135 T CA -1.167 60.937 62.100 0.005 0.000 1.020 135 T CB 1.094 69.965 68.868 0.005 0.000 1.056 135 T HN 0.154 nan 8.240 nan 0.000 0.480 136 R N 2.138 122.637 120.500 -0.000 0.000 2.401 136 R HA 0.315 4.655 4.340 0.000 0.000 0.299 136 R C -2.095 174.203 176.300 -0.003 0.000 1.064 136 R CA -1.151 54.947 56.100 -0.004 0.000 1.000 136 R CB -0.229 30.067 30.300 -0.007 0.000 0.973 136 R HN 0.534 nan 8.270 nan 0.000 0.438 137 P HA -0.118 nan 4.420 nan 0.000 0.267 137 P C 0.319 177.618 177.300 -0.002 0.000 1.195 137 P CA 0.186 63.286 63.100 0.000 0.000 0.773 137 P CB 0.570 32.271 31.700 0.001 0.000 0.837 138 E N 1.108 121.308 120.200 -0.000 0.000 2.065 138 E HA -0.108 4.242 4.350 0.000 0.000 0.201 138 E C 0.781 177.376 176.600 -0.010 0.000 1.016 138 E CA 1.534 57.932 56.400 -0.004 0.000 0.818 138 E CB -0.371 29.327 29.700 -0.003 0.000 0.749 138 E HN 0.772 nan 8.360 nan 0.000 0.453 139 G N 0.441 109.229 108.800 -0.020 0.000 2.697 139 G HA2 -0.123 3.837 3.960 0.000 0.000 0.684 139 G HA3 -0.123 3.837 3.960 0.000 0.000 0.684 139 G C -0.960 173.891 174.900 -0.083 0.000 1.274 139 G CA -0.874 44.207 45.100 -0.032 0.000 0.806 139 G HN -0.045 nan 8.290 nan 0.000 0.644 140 Q N 0.214 119.923 119.800 -0.152 0.000 2.364 140 Q HA 0.206 4.546 4.340 0.000 0.000 0.267 140 Q C 0.170 175.905 176.000 -0.443 0.000 0.999 140 Q CA 0.122 55.697 55.803 -0.380 0.000 0.886 140 Q CB 0.775 29.123 28.738 -0.650 0.000 1.243 140 Q HN 0.502 nan 8.270 nan 0.000 0.415 141 N N 2.330 120.775 118.700 -0.425 0.000 2.457 141 N HA 0.234 4.974 4.740 0.000 0.000 0.250 141 N C -1.384 173.912 175.510 -0.357 0.000 0.982 141 N CA -0.092 52.801 53.050 -0.261 0.000 0.941 141 N CB 0.530 38.948 38.487 -0.114 0.000 1.120 141 N HN 0.298 nan 8.380 nan 0.000 0.505 142 Y N 0.223 120.519 120.300 -0.006 0.000 2.387 142 Y HA 0.455 5.005 4.550 0.000 0.000 0.330 142 Y C 0.697 176.605 175.900 0.014 0.000 1.133 142 Y CA -0.681 57.413 58.100 -0.011 0.000 1.152 142 Y CB 1.585 40.042 38.460 -0.004 0.000 1.215 142 Y HN 0.214 nan 8.280 nan 0.000 0.466 143 T N 2.883 117.539 114.554 0.169 0.000 2.791 143 T HA 0.225 4.575 4.350 0.000 0.000 0.288 143 T C -0.643 174.164 174.700 0.179 0.000 0.999 143 T CA -0.950 61.234 62.100 0.140 0.000 0.952 143 T CB 0.267 69.198 68.868 0.105 0.000 0.938 143 T HN 0.505 nan 8.240 nan 0.000 0.444 144 E N 1.725 122.008 120.200 0.139 0.000 2.392 144 E HA 0.482 4.832 4.350 0.000 0.000 0.264 144 E C 0.463 177.073 176.600 0.017 0.000 1.024 144 E CA -0.348 56.108 56.400 0.093 0.000 0.903 144 E CB 0.786 30.527 29.700 0.069 0.000 0.963 144 E HN 0.749 nan 8.360 nan 0.000 0.432 145 G N 1.676 110.477 108.800 0.003 0.000 2.623 145 G HA2 0.501 4.461 3.960 0.000 0.000 0.290 145 G HA3 0.501 4.461 3.960 0.000 0.000 0.290 145 G C -1.264 173.550 174.900 -0.145 0.000 1.437 145 G CA -0.867 44.087 45.100 -0.243 0.000 0.798 145 G HN 0.377 nan 8.290 nan 0.000 0.488 146 I N 0.681 121.078 120.570 -0.288 0.000 2.412 146 I HA 0.685 4.855 4.170 0.000 0.000 0.296 146 I C 0.443 176.563 176.117 0.006 0.000 0.987 146 I CA -0.653 60.580 61.300 -0.112 0.000 1.180 146 I CB 1.991 39.905 38.000 -0.145 0.000 1.340 146 I HN 0.722 nan 8.210 nan 0.000 0.455 147 A N 5.414 128.290 122.820 0.092 0.000 2.515 147 A HA 0.897 5.217 4.320 0.000 0.000 0.296 147 A C -1.355 176.249 177.584 0.034 0.000 1.094 147 A CA -0.557 51.553 52.037 0.120 0.000 0.718 147 A CB 1.964 21.072 19.000 0.179 0.000 1.307 147 A HN 0.387 nan 8.150 nan 0.000 0.408 148 V N 1.415 121.356 119.914 0.046 0.000 2.525 148 V HA 0.450 4.570 4.120 0.000 0.000 0.299 148 V C -0.593 175.523 176.094 0.036 0.000 1.034 148 V CA -0.538 61.767 62.300 0.010 0.000 0.863 148 V CB 1.529 33.414 31.823 0.102 0.000 0.999 148 V HN 0.704 nan 8.190 nan 0.000 0.423 149 V N 5.317 125.172 119.914 -0.099 0.000 2.427 149 V HA 0.567 4.687 4.120 0.000 0.000 0.286 149 V C -0.515 175.610 176.094 0.052 0.000 1.034 149 V CA -0.395 61.920 62.300 0.024 0.000 0.893 149 V CB 1.291 33.099 31.823 -0.024 0.000 0.982 149 V HN 0.628 nan 8.190 nan 0.000 0.452 150 F N 3.475 123.545 119.950 0.200 0.000 2.507 150 F HA 0.728 5.255 4.527 0.000 0.000 0.327 150 F C 0.302 176.214 175.800 0.186 0.000 1.068 150 F CA -0.793 57.325 58.000 0.198 0.000 0.965 150 F CB 1.910 40.976 39.000 0.110 0.000 1.192 150 F HN 0.479 nan 8.300 nan 0.000 0.476 151 K N 0.321 120.874 120.400 0.255 0.000 2.444 151 K HA 0.443 4.763 4.320 0.000 0.000 0.252 151 K C -0.943 175.648 176.600 -0.014 0.000 0.993 151 K CA -0.978 55.309 56.287 0.000 0.000 0.847 151 K CB 2.171 34.581 32.500 -0.150 0.000 1.340 151 K HN 0.676 nan 8.250 nan 0.000 0.446 152 E N 1.478 121.604 120.200 -0.123 0.000 2.452 152 E HA -0.117 4.233 4.350 0.000 0.000 0.261 152 E C -0.819 175.757 176.600 -0.040 0.000 0.987 152 E CA -0.108 56.238 56.400 -0.090 0.000 0.926 152 E CB 0.500 30.113 29.700 -0.144 0.000 0.934 152 E HN 0.540 nan 8.360 nan 0.000 0.452 153 N N 4.141 122.844 118.700 0.005 0.000 2.419 153 N HA 0.092 4.832 4.740 0.000 0.000 0.264 153 N C 0.367 175.900 175.510 0.038 0.000 1.031 153 N CA -0.225 52.852 53.050 0.046 0.000 0.951 153 N CB 0.684 39.230 38.487 0.098 0.000 1.101 153 N HN 0.599 nan 8.380 nan 0.000 0.488 154 I N 0.385 120.975 120.570 0.033 0.000 4.018 154 I HA 0.527 4.697 4.170 0.000 0.000 0.337 154 I C 0.298 176.451 176.117 0.061 0.000 1.327 154 I CA -0.615 60.704 61.300 0.031 0.000 1.100 154 I CB 0.301 38.301 38.000 0.000 0.000 1.025 154 I HN 0.329 nan 8.210 nan 0.000 0.396 155 A N 2.868 125.738 122.820 0.084 0.000 2.366 155 A HA 0.633 4.954 4.320 0.000 0.000 0.272 155 A C -2.327 175.350 177.584 0.155 0.000 1.135 155 A CA -1.120 50.976 52.037 0.098 0.000 0.804 155 A CB -0.454 18.603 19.000 0.094 0.000 1.064 155 A HN 0.144 nan 8.150 nan 0.000 0.499 156 P HA 0.087 nan 4.420 nan 0.000 0.271 156 P C -0.701 176.775 177.300 0.292 0.000 1.233 156 P CA -0.052 63.180 63.100 0.220 0.000 0.789 156 P CB 0.218 32.002 31.700 0.139 0.000 0.951 157 Y N 1.580 122.049 120.300 0.280 0.000 2.402 157 Y HA 0.214 4.764 4.550 0.000 0.000 0.333 157 Y C -0.008 176.022 175.900 0.216 0.000 1.076 157 Y CA -0.038 58.204 58.100 0.237 0.000 1.299 157 Y CB 0.273 38.874 38.460 0.235 0.000 1.197 157 Y HN 0.165 nan 8.280 nan 0.000 0.517 158 K N 7.995 128.204 120.400 -0.319 0.000 2.292 158 K HA 0.567 4.887 4.320 0.000 0.000 0.257 158 K C -1.566 174.771 176.600 -0.438 0.000 0.940 158 K CA -0.676 55.411 56.287 -0.333 0.000 0.811 158 K CB 1.796 34.194 32.500 -0.169 0.000 1.120 158 K HN 0.631 nan 8.250 nan 0.000 0.428 159 F N -1.237 118.376 119.950 -0.563 0.000 2.693 159 F HA 0.504 5.031 4.527 0.000 0.000 0.309 159 F C -1.060 174.582 175.800 -0.264 0.000 1.129 159 F CA -1.497 56.243 58.000 -0.432 0.000 0.948 159 F CB 0.996 39.679 39.000 -0.528 0.000 1.315 159 F HN 0.001 nan 8.300 nan 0.000 0.447 160 K N 1.831 122.188 120.400 -0.071 0.000 2.185 160 K HA 0.807 5.127 4.320 0.000 0.000 0.271 160 K C -0.478 176.124 176.600 0.003 0.000 1.013 160 K CA -0.355 55.878 56.287 -0.090 0.000 0.943 160 K CB 1.565 34.079 32.500 0.023 0.000 0.998 160 K HN 0.995 nan 8.250 nan 0.000 0.468 161 A N 1.209 124.000 122.820 -0.048 0.000 2.594 161 A HA 0.714 5.034 4.320 0.000 0.000 0.291 161 A C -1.031 176.611 177.584 0.097 0.000 1.105 161 A CA -0.620 51.479 52.037 0.103 0.000 0.694 161 A CB 1.630 20.618 19.000 -0.020 0.000 1.291 161 A HN 0.518 nan 8.150 nan 0.000 0.410 162 T N 1.483 116.153 114.554 0.194 0.000 2.861 162 T HA 0.600 4.950 4.350 0.000 0.000 0.287 162 T C -0.480 174.240 174.700 0.033 0.000 1.003 162 T CA -0.210 61.925 62.100 0.058 0.000 0.977 162 T CB 1.093 70.004 68.868 0.071 0.000 0.996 162 T HN 0.549 nan 8.240 nan 0.000 0.448 163 M N 3.120 122.626 119.600 -0.157 0.000 2.268 163 M HA 0.480 4.960 4.480 0.000 0.000 0.344 163 M C -1.543 174.666 176.300 -0.152 0.000 1.106 163 M CA -0.691 54.601 55.300 -0.013 0.000 1.010 163 M CB 1.321 33.900 32.600 -0.034 0.000 1.649 163 M HN 0.600 nan 8.290 nan 0.000 0.443 164 Y N 3.611 124.073 120.300 0.270 0.000 2.332 164 Y HA 0.545 5.095 4.550 0.000 0.000 0.326 164 Y C -0.785 175.267 175.900 0.253 0.000 0.978 164 Y CA -1.102 57.102 58.100 0.173 0.000 1.205 164 Y CB 0.667 39.196 38.460 0.115 0.000 1.131 164 Y HN 0.602 nan 8.280 nan 0.000 0.462 165 Y N -0.881 119.502 120.300 0.137 0.000 2.670 165 Y HA 0.802 5.352 4.550 0.000 0.000 0.334 165 Y C -1.738 174.170 175.900 0.012 0.000 1.185 165 Y CA -1.897 56.246 58.100 0.072 0.000 1.053 165 Y CB 1.696 40.210 38.460 0.090 0.000 1.298 165 Y HN 0.252 nan 8.280 nan 0.000 0.459 166 K N 1.463 121.868 120.400 0.008 0.000 2.345 166 K HA 0.293 4.613 4.320 0.000 0.000 0.255 166 K C -1.863 174.737 176.600 0.001 0.000 0.934 166 K CA -0.991 55.244 56.287 -0.087 0.000 0.801 166 K CB 1.808 34.261 32.500 -0.077 0.000 1.137 166 K HN 0.580 nan 8.250 nan 0.000 0.424 167 D N 2.261 122.653 120.400 -0.014 0.000 2.339 167 D HA 0.124 4.764 4.640 0.000 0.000 0.256 167 D C -0.659 175.641 176.300 0.000 0.000 1.214 167 D CA -0.032 53.985 54.000 0.028 0.000 0.877 167 D CB 1.137 41.956 40.800 0.031 0.000 1.111 167 D HN 0.037 nan 8.370 nan 0.000 0.478 168 V N 3.220 123.123 119.914 -0.018 0.000 2.384 168 V HA 0.437 4.557 4.120 0.000 0.000 0.287 168 V C 0.348 176.432 176.094 -0.017 0.000 1.020 168 V CA -0.424 61.890 62.300 0.024 0.000 0.850 168 V CB 1.895 33.762 31.823 0.073 0.000 0.987 168 V HN 0.470 nan 8.190 nan 0.000 0.436 169 T N 3.967 118.564 114.554 0.071 0.000 2.861 169 T HA 0.561 4.911 4.350 0.000 0.000 0.287 169 T C -0.947 173.880 174.700 0.213 0.000 1.003 169 T CA -0.473 61.672 62.100 0.074 0.000 0.977 169 T CB 1.982 70.887 68.868 0.061 0.000 0.996 169 T HN 0.492 nan 8.240 nan 0.000 0.448 170 V N 3.987 124.071 119.914 0.282 0.000 2.398 170 V HA 0.599 4.719 4.120 0.000 0.000 0.282 170 V C -0.102 176.205 176.094 0.355 0.000 1.014 170 V CA -0.512 62.003 62.300 0.359 0.000 0.838 170 V CB 1.096 33.166 31.823 0.413 0.000 1.018 170 V HN 1.057 nan 8.190 nan 0.000 0.432 171 S N 5.179 121.071 115.700 0.319 0.000 2.610 171 S HA 0.615 5.085 4.470 0.000 0.000 0.273 171 S C -0.404 174.403 174.600 0.346 0.000 1.274 171 S CA -0.527 57.867 58.200 0.322 0.000 1.023 171 S CB 1.672 65.118 63.200 0.410 0.000 0.962 171 S HN 0.934 nan 8.310 nan 0.000 0.523 172 Q N 1.187 121.161 119.800 0.291 0.000 2.309 172 Q HA 0.556 4.896 4.340 0.000 0.000 0.270 172 Q C -1.412 174.617 176.000 0.048 0.000 1.023 172 Q CA -0.863 54.960 55.803 0.034 0.000 0.758 172 Q CB 1.623 30.379 28.738 0.029 0.000 1.247 172 Q HN 0.853 nan 8.270 nan 0.000 0.455 173 V N 1.308 121.129 119.914 -0.155 0.000 2.604 173 V HA 0.692 4.812 4.120 0.000 0.000 0.305 173 V C -1.371 174.447 176.094 -0.460 0.000 1.043 173 V CA -0.890 61.183 62.300 -0.378 0.000 0.888 173 V CB 1.470 32.823 31.823 -0.783 0.000 0.995 173 V HN 0.843 nan 8.190 nan 0.000 0.429 174 W N 5.824 126.828 121.300 -0.492 0.000 2.329 174 W HA 0.763 5.423 4.660 0.000 0.000 0.312 174 W C -1.151 175.001 176.519 -0.612 0.000 1.054 174 W CA -1.777 55.285 57.345 -0.472 0.000 1.245 174 W CB 1.326 30.571 29.460 -0.359 0.000 1.255 174 W HN 0.570 nan 8.180 nan 0.000 0.436 175 F N 6.283 125.573 119.950 -1.100 0.000 2.434 175 F HA 0.451 4.979 4.527 0.000 0.000 0.358 175 F C 1.163 175.978 175.800 -1.641 0.000 1.136 175 F CA -0.190 57.176 58.000 -1.056 0.000 1.157 175 F CB 0.052 38.683 39.000 -0.616 0.000 1.167 175 F HN 0.416 nan 8.300 nan 0.000 0.539 176 G N 0.846 108.735 108.800 -1.518 0.000 2.557 176 G HA2 0.178 4.138 3.960 0.000 0.000 0.302 176 G HA3 0.178 4.138 3.960 0.000 0.000 0.302 176 G C -1.383 173.317 174.900 -0.333 0.000 1.311 176 G CA -0.663 43.711 45.100 -1.211 0.000 1.030 176 G HN 0.595 nan 8.290 nan 0.000 0.509 177 H N -0.378 118.675 119.070 -0.028 0.000 2.955 177 H HA 0.273 4.829 4.556 0.000 0.000 0.290 177 H C 1.327 176.762 175.328 0.178 0.000 1.047 177 H CA 0.538 56.618 56.048 0.053 0.000 1.484 177 H CB 0.013 29.823 29.762 0.080 0.000 1.501 177 H HN 0.680 nan 8.280 nan 0.000 0.521 178 R N 1.428 121.781 120.500 -0.245 0.000 3.653 178 R HA -0.236 4.104 4.340 0.000 0.000 0.485 178 R C -0.921 175.433 176.300 0.089 0.000 0.840 178 R CA 1.580 57.584 56.100 -0.160 0.000 1.409 178 R CB -1.996 28.180 30.300 -0.208 0.000 2.089 178 R HN 0.773 nan 8.270 nan 0.000 0.482 179 Y N -2.303 117.932 120.300 -0.110 0.000 2.705 179 Y HA 0.698 5.248 4.550 0.000 0.000 0.332 179 Y C -1.171 174.665 175.900 -0.107 0.000 1.221 179 Y CA -0.406 57.647 58.100 -0.079 0.000 1.059 179 Y CB 1.384 39.820 38.460 -0.040 0.000 1.298 179 Y HN -0.016 nan 8.280 nan 0.000 0.459 180 S N 1.311 116.819 115.700 -0.320 0.000 2.536 180 S HA 0.520 4.990 4.470 0.000 0.000 0.271 180 S C -1.751 172.645 174.600 -0.340 0.000 1.134 180 S CA -0.848 57.036 58.200 -0.527 0.000 0.897 180 S CB 2.142 65.090 63.200 -0.419 0.000 1.094 180 S HN 0.955 nan 8.310 nan 0.000 0.473 181 Q N 1.421 121.012 119.800 -0.348 0.000 2.331 181 Q HA 0.504 4.844 4.340 0.000 0.000 0.272 181 Q C -1.775 174.145 176.000 -0.132 0.000 1.062 181 Q CA -0.778 54.957 55.803 -0.114 0.000 0.806 181 Q CB 1.359 30.191 28.738 0.156 0.000 1.312 181 Q HN 0.682 nan 8.270 nan 0.000 0.431 182 F N 3.603 123.550 119.950 -0.005 0.000 2.543 182 F HA 0.048 4.575 4.527 0.000 0.000 0.375 182 F C 1.347 177.171 175.800 0.041 0.000 1.075 182 F CA 0.246 58.245 58.000 -0.001 0.000 1.225 182 F CB 0.666 39.675 39.000 0.015 0.000 1.099 182 F HN 0.585 nan 8.300 nan 0.000 0.561 183 M N 2.099 121.850 119.600 0.252 0.000 2.501 183 M HA 0.276 4.756 4.480 0.000 0.000 0.261 183 M C 0.747 177.142 176.300 0.158 0.000 1.129 183 M CA 0.399 55.803 55.300 0.173 0.000 1.126 183 M CB -0.389 32.288 32.600 0.129 0.000 1.359 183 M HN 0.600 nan 8.290 nan 0.000 0.471 184 G N 0.875 109.795 108.800 0.201 0.000 2.476 184 G HA2 0.471 4.431 3.960 0.000 0.000 0.309 184 G HA3 0.471 4.431 3.960 0.000 0.000 0.309 184 G C -1.478 173.514 174.900 0.154 0.000 1.575 184 G CA -0.726 44.469 45.100 0.158 0.000 0.913 184 G HN 0.138 nan 8.290 nan 0.000 0.623 185 I N 2.692 123.298 120.570 0.060 0.000 2.464 185 I HA 0.272 4.442 4.170 0.000 0.000 0.277 185 I C -0.513 175.671 176.117 0.111 0.000 1.040 185 I CA -0.691 60.611 61.300 0.003 0.000 1.153 185 I CB 1.239 39.089 38.000 -0.251 0.000 1.274 185 I HN 0.455 nan 8.210 nan 0.000 0.469 186 F N 6.733 126.714 119.950 0.052 0.000 2.467 186 F HA 0.358 4.885 4.527 0.000 0.000 0.362 186 F C 0.189 176.026 175.800 0.061 0.000 1.090 186 F CA -0.018 58.019 58.000 0.062 0.000 1.202 186 F CB 0.484 39.537 39.000 0.088 0.000 1.113 186 F HN 0.406 nan 8.300 nan 0.000 0.541 187 E N 4.164 124.013 120.200 -0.586 0.000 2.238 187 E HA 0.403 4.753 4.350 0.000 0.000 0.267 187 E C -1.598 174.586 176.600 -0.693 0.000 0.887 187 E CA -0.980 55.107 56.400 -0.522 0.000 0.769 187 E CB 2.256 31.824 29.700 -0.221 0.000 1.187 187 E HN 0.563 nan 8.360 nan 0.000 0.416 188 D N 0.538 120.660 120.400 -0.462 0.000 2.653 188 D HA 0.299 4.939 4.640 0.000 0.000 0.258 188 D C -1.572 174.647 176.300 -0.135 0.000 1.252 188 D CA -0.608 53.219 54.000 -0.289 0.000 0.777 188 D CB 1.385 42.007 40.800 -0.297 0.000 1.339 188 D HN 0.247 nan 8.370 nan 0.000 0.422 189 R N 0.643 121.090 120.500 -0.088 0.000 2.562 189 R HA 0.889 5.229 4.340 0.000 0.000 0.298 189 R C -0.915 175.274 176.300 -0.185 0.000 0.961 189 R CA -0.938 55.139 56.100 -0.038 0.000 0.881 189 R CB 2.140 32.439 30.300 -0.002 0.000 1.159 189 R HN 0.320 nan 8.270 nan 0.000 0.450 190 A N 4.115 126.782 122.820 -0.255 0.000 2.343 190 A HA 0.622 4.942 4.320 0.000 0.000 0.316 190 A C -2.496 174.976 177.584 -0.186 0.000 1.104 190 A CA -2.031 49.654 52.037 -0.587 0.000 0.768 190 A CB 0.976 19.329 19.000 -1.078 0.000 1.213 190 A HN 0.463 nan 8.150 nan 0.000 0.456 191 P HA 0.220 nan 4.420 nan 0.000 0.276 191 P C -0.375 176.907 177.300 -0.031 0.000 1.230 191 P CA 0.043 63.136 63.100 -0.012 0.000 0.776 191 P CB 1.091 32.742 31.700 -0.083 0.000 0.888 192 V N 6.210 126.142 119.914 0.029 0.000 2.455 192 V HA 0.141 4.261 4.120 0.000 0.000 0.273 192 V C -1.831 174.196 176.094 -0.112 0.000 1.045 192 V CA -1.580 60.715 62.300 -0.008 0.000 0.976 192 V CB 0.260 32.121 31.823 0.063 0.000 0.993 192 V HN 0.546 nan 8.190 nan 0.000 0.475 193 P HA 0.099 nan 4.420 nan 0.000 0.268 193 P C 0.656 177.846 177.300 -0.183 0.000 1.208 193 P CA 0.133 63.100 63.100 -0.221 0.000 0.777 193 P CB 0.406 32.047 31.700 -0.099 0.000 0.875 194 F N 1.262 121.170 119.950 -0.071 0.000 2.027 194 F HA -0.346 4.181 4.527 0.000 0.000 0.297 194 F C 2.530 178.272 175.800 -0.097 0.000 1.129 194 F CA 1.867 59.798 58.000 -0.115 0.000 1.195 194 F CB -1.220 37.713 39.000 -0.112 0.000 0.960 194 F HN 0.405 nan 8.300 nan 0.000 0.485 195 E N 0.725 121.019 120.200 0.157 0.000 2.136 195 E HA -0.347 4.003 4.350 0.000 0.000 0.208 195 E C 1.761 178.380 176.600 0.032 0.000 1.035 195 E CA 2.158 58.602 56.400 0.073 0.000 0.838 195 E CB -0.967 28.768 29.700 0.058 0.000 0.748 195 E HN 0.626 nan 8.360 nan 0.000 0.459 196 E N 0.185 120.391 120.200 0.010 0.000 2.152 196 E HA -0.113 4.237 4.350 0.000 0.000 0.192 196 E C 1.996 178.585 176.600 -0.018 0.000 0.983 196 E CA 1.060 57.458 56.400 -0.004 0.000 0.818 196 E CB 0.189 29.883 29.700 -0.011 0.000 0.758 196 E HN 0.269 nan 8.360 nan 0.000 0.467 197 V N 1.379 121.256 119.914 -0.061 0.000 2.379 197 V HA -0.232 3.888 4.120 0.000 0.000 0.245 197 V C 2.263 178.321 176.094 -0.059 0.000 1.044 197 V CA 0.998 63.207 62.300 -0.153 0.000 1.036 197 V CB -0.289 31.312 31.823 -0.370 0.000 0.664 197 V HN 0.336 nan 8.190 nan 0.000 0.453 198 I N 0.316 120.881 120.570 -0.008 0.000 2.193 198 I HA -0.123 4.047 4.170 0.000 0.000 0.240 198 I C 2.075 178.223 176.117 0.052 0.000 1.084 198 I CA 1.676 63.010 61.300 0.057 0.000 1.365 198 I CB -1.123 36.910 38.000 0.055 0.000 1.064 198 I HN 0.350 nan 8.210 nan 0.000 0.410 199 D N 0.116 120.534 120.400 0.030 0.000 2.327 199 D HA -0.035 4.605 4.640 0.000 0.000 0.205 199 D C 2.034 178.342 176.300 0.013 0.000 0.989 199 D CA 0.558 54.571 54.000 0.021 0.000 0.873 199 D CB 0.579 41.389 40.800 0.017 0.000 0.955 199 D HN 0.233 nan 8.370 nan 0.000 0.515 200 K N 0.457 120.864 120.400 0.013 0.000 2.267 200 K HA 0.232 4.552 4.320 0.000 0.000 0.213 200 K C 2.327 178.935 176.600 0.012 0.000 1.060 200 K CA -0.022 56.271 56.287 0.010 0.000 0.935 200 K CB -0.268 32.238 32.500 0.010 0.000 1.096 200 K HN 0.081 nan 8.250 nan 0.000 0.468 201 I N 1.740 122.324 120.570 0.024 0.000 2.133 201 I HA -0.273 3.897 4.170 0.000 0.000 0.238 201 I C 2.214 178.352 176.117 0.036 0.000 1.074 201 I CA 1.480 62.805 61.300 0.042 0.000 1.342 201 I CB -0.359 37.707 38.000 0.110 0.000 1.053 201 I HN 0.184 nan 8.210 nan 0.000 0.404 202 N N 0.867 119.603 118.700 0.059 0.000 2.171 202 N HA -0.088 4.652 4.740 0.000 0.000 0.184 202 N C 1.758 177.278 175.510 0.018 0.000 1.021 202 N CA 1.562 54.655 53.050 0.072 0.000 0.854 202 N CB -0.071 38.518 38.487 0.171 0.000 0.994 202 N HN 0.305 nan 8.380 nan 0.000 0.426 203 A N 0.001 122.831 122.820 0.016 0.000 1.897 203 A HA 0.002 4.322 4.320 0.000 0.000 0.215 203 A C 1.758 179.330 177.584 -0.021 0.000 1.181 203 A CA 1.332 53.364 52.037 -0.009 0.000 0.620 203 A CB -0.080 18.919 19.000 -0.001 0.000 0.821 203 A HN 0.332 nan 8.150 nan 0.000 0.443 204 K N -2.301 118.090 120.400 -0.015 0.000 2.438 204 K HA 0.297 4.617 4.320 0.000 0.000 0.206 204 K C 0.729 177.312 176.600 -0.028 0.000 1.081 204 K CA 0.395 56.670 56.287 -0.021 0.000 1.053 204 K CB 0.719 33.212 32.500 -0.012 0.000 0.908 204 K HN 0.582 nan 8.250 nan 0.000 0.556 205 G N 2.251 111.031 108.800 -0.035 0.000 2.198 205 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 205 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 205 G C 0.150 175.028 174.900 -0.037 0.000 1.025 205 G CA 0.632 45.697 45.100 -0.058 0.000 0.769 205 G HN 0.251 nan 8.290 nan 0.000 0.507 206 V N -3.860 116.045 119.914 -0.015 0.000 3.155 206 V HA 0.923 5.043 4.120 0.000 0.000 0.313 206 V C 0.276 176.373 176.094 0.005 0.000 1.162 206 V CA -0.929 61.368 62.300 -0.005 0.000 1.048 206 V CB 1.980 33.802 31.823 -0.002 0.000 1.092 206 V HN 1.275 nan 8.190 nan 0.000 0.447 207 c N 1.656 120.259 118.600 0.004 0.000 2.985 207 c HA 0.639 5.209 4.570 0.000 0.000 0.332 207 c C 0.146 174.238 174.090 0.003 0.000 1.164 207 c CA -0.549 55.784 56.329 0.006 0.000 1.347 207 c CB 1.627 44.140 42.510 0.006 0.000 1.764 207 c HN 1.156 nan 8.230 nan 0.000 0.489 208 R N 2.370 122.872 120.500 0.004 0.000 2.734 208 R HA 0.200 4.540 4.340 0.000 0.000 0.266 208 R C 1.303 177.607 176.300 0.006 0.000 1.044 208 R CA 0.731 56.836 56.100 0.009 0.000 1.128 208 R CB 0.494 30.794 30.300 0.000 0.000 1.010 208 R HN 0.917 nan 8.270 nan 0.000 0.461 209 S N -1.190 114.530 115.700 0.034 0.000 2.575 209 S HA -0.022 4.448 4.470 0.000 0.000 0.215 209 S C 0.657 175.290 174.600 0.055 0.000 0.966 209 S CA -0.162 58.075 58.200 0.062 0.000 0.911 209 S CB -0.060 63.224 63.200 0.141 0.000 0.780 209 S HN 0.711 nan 8.310 nan 0.000 0.514 210 T N -0.755 113.787 114.554 -0.021 0.000 2.940 210 T HA 0.818 5.168 4.350 0.000 0.000 0.288 210 T C -0.606 174.035 174.700 -0.100 0.000 1.033 210 T CA -0.685 61.323 62.100 -0.153 0.000 1.033 210 T CB 1.811 70.478 68.868 -0.335 0.000 1.079 210 T HN 0.410 nan 8.240 nan 0.000 0.496 211 A N 1.726 124.490 122.820 -0.093 0.000 2.375 211 A HA 0.690 5.010 4.320 0.000 0.000 0.291 211 A C -0.411 177.250 177.584 0.129 0.000 1.160 211 A CA -0.899 51.162 52.037 0.041 0.000 0.747 211 A CB 0.925 19.974 19.000 0.083 0.000 1.170 211 A HN 0.892 nan 8.150 nan 0.000 0.458 212 K N 2.632 123.107 120.400 0.125 0.000 2.358 212 K HA 0.705 5.026 4.320 0.000 0.000 0.260 212 K C -1.279 175.451 176.600 0.216 0.000 0.956 212 K CA -0.480 55.856 56.287 0.083 0.000 0.834 212 K CB 0.838 33.327 32.500 -0.019 0.000 1.102 212 K HN 0.842 nan 8.250 nan 0.000 0.431 213 Y N -0.776 119.508 120.300 -0.027 0.000 2.750 213 Y HA 0.500 5.050 4.550 0.000 0.000 0.335 213 Y C -1.670 174.229 175.900 -0.002 0.000 1.252 213 Y CA -1.518 56.571 58.100 -0.020 0.000 1.064 213 Y CB 0.790 39.242 38.460 -0.013 0.000 1.321 213 Y HN 0.020 nan 8.280 nan 0.000 0.451 214 V N 2.543 122.483 119.914 0.042 0.000 2.407 214 V HA 0.681 4.801 4.120 0.000 0.000 0.278 214 V C -0.468 175.653 176.094 0.044 0.000 1.037 214 V CA -0.240 62.041 62.300 -0.032 0.000 0.900 214 V CB 1.063 32.897 31.823 0.018 0.000 0.983 214 V HN 0.732 nan 8.190 nan 0.000 0.459 215 R N 4.150 124.622 120.500 -0.046 0.000 2.604 215 R HA 0.447 4.787 4.340 0.000 0.000 0.281 215 R C -0.145 176.168 176.300 0.022 0.000 1.020 215 R CA -0.587 55.547 56.100 0.056 0.000 0.899 215 R CB 0.683 31.041 30.300 0.097 0.000 1.205 215 R HN 0.624 nan 8.270 nan 0.000 0.450 216 N N 2.978 121.708 118.700 0.050 0.000 2.699 216 N HA -0.286 4.454 4.740 0.000 0.000 0.256 216 N C -1.124 174.389 175.510 0.006 0.000 0.993 216 N CA 1.601 54.669 53.050 0.029 0.000 0.759 216 N CB -1.367 37.135 38.487 0.026 0.000 0.906 216 N HN 0.944 nan 8.380 nan 0.000 0.541 217 N N -1.999 116.706 118.700 0.007 0.000 2.735 217 N HA -0.239 4.501 4.740 0.000 0.000 0.248 217 N C -0.804 174.696 175.510 -0.017 0.000 1.083 217 N CA 0.945 53.994 53.050 -0.001 0.000 0.703 217 N CB -0.614 37.874 38.487 0.001 0.000 1.005 217 N HN 0.590 nan 8.380 nan 0.000 0.550 218 L N -0.387 120.815 121.223 -0.034 0.000 2.505 218 L HA 0.345 4.685 4.340 0.000 0.000 0.259 218 L C -0.928 175.883 176.870 -0.098 0.000 0.952 218 L CA -0.702 54.105 54.840 -0.056 0.000 0.840 218 L CB 1.830 43.855 42.059 -0.057 0.000 1.358 218 L HN 0.073 nan 8.230 nan 0.000 0.409 219 E N 2.553 122.698 120.200 -0.092 0.000 2.152 219 E HA 0.274 4.624 4.350 0.000 0.000 0.285 219 E C -1.155 175.343 176.600 -0.169 0.000 1.043 219 E CA -0.167 56.155 56.400 -0.131 0.000 0.839 219 E CB 1.191 30.847 29.700 -0.074 0.000 1.069 219 E HN 0.572 nan 8.360 nan 0.000 0.399 220 T N 2.879 117.245 114.554 -0.313 0.000 2.885 220 T HA 0.454 4.804 4.350 0.000 0.000 0.285 220 T C -0.834 173.709 174.700 -0.262 0.000 1.019 220 T CA -0.438 61.491 62.100 -0.285 0.000 1.010 220 T CB 1.500 70.159 68.868 -0.349 0.000 1.022 220 T HN 0.395 nan 8.240 nan 0.000 0.466 221 T N 3.026 117.518 114.554 -0.103 0.000 2.861 221 T HA 0.773 5.123 4.350 0.000 0.000 0.287 221 T C -0.933 173.742 174.700 -0.042 0.000 1.003 221 T CA -0.693 61.345 62.100 -0.105 0.000 0.977 221 T CB 1.497 70.291 68.868 -0.122 0.000 0.996 221 T HN 0.879 nan 8.240 nan 0.000 0.448 222 A N 2.608 125.364 122.820 -0.107 0.000 2.359 222 A HA 0.806 5.126 4.320 0.000 0.000 0.303 222 A C -1.311 176.209 177.584 -0.107 0.000 1.066 222 A CA -0.709 51.356 52.037 0.046 0.000 0.730 222 A CB 0.601 19.711 19.000 0.183 0.000 1.211 222 A HN 0.681 nan 8.150 nan 0.000 0.439 223 F N 1.439 121.464 119.950 0.125 0.000 2.427 223 F HA 0.375 4.902 4.527 0.000 0.000 0.346 223 F C 0.682 176.548 175.800 0.111 0.000 1.120 223 F CA -0.411 57.653 58.000 0.107 0.000 1.033 223 F CB 1.211 40.256 39.000 0.075 0.000 1.126 223 F HN 0.734 nan 8.300 nan 0.000 0.462 224 H N 4.707 123.867 119.070 0.150 0.000 2.929 224 H HA 0.209 4.765 4.556 0.000 0.000 0.317 224 H C 0.783 176.070 175.328 -0.069 0.000 1.031 224 H CA 0.231 56.313 56.048 0.056 0.000 1.466 224 H CB 0.384 30.166 29.762 0.033 0.000 1.482 224 H HN 0.603 nan 8.280 nan 0.000 0.561 225 R N 2.867 122.945 120.500 -0.703 0.000 3.922 225 R HA -0.234 4.106 4.340 0.000 0.000 0.447 225 R C -0.145 175.731 176.300 -0.707 0.000 1.035 225 R CA 1.077 56.392 56.100 -1.308 0.000 1.289 225 R CB -2.274 27.412 30.300 -1.023 0.000 1.906 225 R HN 0.992 nan 8.270 nan 0.000 0.540 226 D N 0.206 120.488 120.400 -0.197 0.000 3.076 226 D HA -0.149 4.491 4.640 0.000 0.000 0.218 226 D C 0.055 176.307 176.300 -0.080 0.000 1.156 226 D CA 2.012 56.010 54.000 -0.002 0.000 0.921 226 D CB -0.443 40.393 40.800 0.060 0.000 1.113 226 D HN 0.759 nan 8.370 nan 0.000 0.418 227 D N -1.024 119.326 120.400 -0.083 0.000 2.497 227 D HA 0.235 4.875 4.640 0.000 0.000 0.243 227 D C 0.124 176.466 176.300 0.070 0.000 1.039 227 D CA -0.681 53.260 54.000 -0.098 0.000 1.052 227 D CB 0.520 41.222 40.800 -0.164 0.000 1.344 227 D HN 0.242 nan 8.370 nan 0.000 0.553 228 H N -0.116 118.921 119.070 -0.056 0.000 3.181 228 H HA -0.114 4.442 4.556 0.000 0.000 0.316 228 H C 0.616 176.025 175.328 0.135 0.000 0.995 228 H CA 0.513 56.577 56.048 0.027 0.000 1.332 228 H CB 0.712 30.476 29.762 0.003 0.000 1.245 228 H HN 0.417 nan 8.280 nan 0.000 0.592 229 E N 2.059 122.454 120.200 0.326 0.000 2.413 229 E HA 0.033 4.383 4.350 0.000 0.000 0.263 229 E C -0.488 176.203 176.600 0.150 0.000 1.015 229 E CA 0.023 56.568 56.400 0.241 0.000 0.916 229 E CB 0.610 30.427 29.700 0.194 0.000 0.947 229 E HN 0.675 nan 8.360 nan 0.000 0.440 230 T N 1.143 115.767 114.554 0.118 0.000 2.932 230 T HA 0.245 4.595 4.350 0.000 0.000 0.318 230 T C -1.000 173.736 174.700 0.061 0.000 1.265 230 T CA -1.166 60.984 62.100 0.083 0.000 1.036 230 T CB 1.383 70.299 68.868 0.081 0.000 1.209 230 T HN 0.233 nan 8.240 nan 0.000 0.484 231 D N 1.768 122.193 120.400 0.042 0.000 2.345 231 D HA 0.527 5.167 4.640 0.000 0.000 0.247 231 D C -0.166 176.148 176.300 0.024 0.000 1.108 231 D CA 0.102 54.119 54.000 0.028 0.000 0.894 231 D CB 0.768 41.580 40.800 0.020 0.000 1.203 231 D HN 0.551 nan 8.370 nan 0.000 0.430 232 M N 0.824 120.432 119.600 0.013 0.000 2.464 232 M HA 0.217 4.697 4.480 0.000 0.000 0.308 232 M C -0.050 176.247 176.300 -0.005 0.000 1.127 232 M CA -0.829 54.474 55.300 0.004 0.000 0.913 232 M CB 2.650 35.247 32.600 -0.006 0.000 1.689 232 M HN 0.201 nan 8.290 nan 0.000 0.445 233 E N 2.511 122.708 120.200 -0.006 0.000 2.360 233 E HA 0.302 4.652 4.350 0.000 0.000 0.269 233 E C -1.464 175.133 176.600 -0.003 0.000 1.022 233 E CA -0.290 56.108 56.400 -0.005 0.000 0.887 233 E CB 0.813 30.513 29.700 0.000 0.000 0.990 233 E HN 0.560 nan 8.360 nan 0.000 0.426 234 L N 5.451 126.679 121.223 0.008 0.000 2.290 234 L HA 0.278 4.618 4.340 0.000 0.000 0.284 234 L C 0.064 177.008 176.870 0.122 0.000 1.078 234 L CA -0.176 54.697 54.840 0.054 0.000 0.815 234 L CB 0.685 42.760 42.059 0.027 0.000 1.162 234 L HN 0.530 nan 8.230 nan 0.000 0.435 235 K N 3.321 123.835 120.400 0.190 0.000 2.267 235 K HA 0.675 4.995 4.320 0.000 0.000 0.246 235 K C -2.842 174.005 176.600 0.412 0.000 0.954 235 K CA -2.289 54.145 56.287 0.244 0.000 0.824 235 K CB 1.544 34.101 32.500 0.095 0.000 1.167 235 K HN 0.078 nan 8.250 nan 0.000 0.431 236 P HA -0.073 nan 4.420 nan 0.000 0.264 236 P C -0.694 176.615 177.300 0.016 0.000 1.193 236 P CA 0.221 63.360 63.100 0.065 0.000 0.763 236 P CB 0.745 32.475 31.700 0.050 0.000 0.810 237 A N 4.227 126.913 122.820 -0.223 0.000 2.310 237 A HA 0.161 4.481 4.320 0.000 0.000 0.260 237 A C 0.374 177.842 177.584 -0.193 0.000 1.112 237 A CA -0.325 51.517 52.037 -0.326 0.000 0.804 237 A CB -0.084 18.630 19.000 -0.477 0.000 1.081 237 A HN 0.525 nan 8.150 nan 0.000 0.499 238 N N 0.672 119.270 118.700 -0.169 0.000 2.497 238 N HA 0.357 5.097 4.740 0.000 0.000 0.268 238 N C 0.379 175.816 175.510 -0.122 0.000 1.171 238 N CA 0.629 53.619 53.050 -0.101 0.000 0.948 238 N CB 0.881 39.327 38.487 -0.068 0.000 1.069 238 N HN 0.808 nan 8.380 nan 0.000 0.460 239 A N 1.647 124.409 122.820 -0.098 0.000 2.614 239 A HA 0.405 4.725 4.320 0.000 0.000 0.231 239 A C 0.266 177.794 177.584 -0.092 0.000 1.076 239 A CA 0.433 52.411 52.037 -0.098 0.000 0.767 239 A CB -0.048 18.911 19.000 -0.069 0.000 1.012 239 A HN 0.854 nan 8.150 nan 0.000 0.512 240 A N 0.750 123.514 122.820 -0.093 0.000 2.547 240 A HA 0.605 4.926 4.320 0.000 0.000 0.298 240 A C -0.036 177.502 177.584 -0.077 0.000 1.062 240 A CA 0.006 51.993 52.037 -0.083 0.000 0.748 240 A CB 0.003 18.946 19.000 -0.095 0.000 1.288 240 A HN 2.094 nan 8.150 nan 0.000 0.396 241 T N 0.186 114.703 114.554 -0.061 0.000 2.932 241 T HA 0.423 4.773 4.350 0.000 0.000 0.312 241 T C 0.555 175.219 174.700 -0.061 0.000 1.071 241 T CA 0.276 62.343 62.100 -0.055 0.000 1.128 241 T CB 0.039 68.881 68.868 -0.043 0.000 0.984 241 T HN 1.041 nan 8.240 nan 0.000 0.549 242 R N -0.062 120.403 120.500 -0.058 0.000 3.225 242 R HA -0.151 4.189 4.340 0.000 0.000 0.245 242 R C 0.057 176.311 176.300 -0.076 0.000 0.928 242 R CA 0.882 56.945 56.100 -0.061 0.000 0.632 242 R CB -2.591 27.677 30.300 -0.053 0.000 1.038 242 R HN 1.099 nan 8.270 nan 0.000 0.461 243 T N -3.749 110.752 114.554 -0.088 0.000 2.900 243 T HA 0.528 4.878 4.350 0.000 0.000 0.303 243 T C 0.440 175.066 174.700 -0.123 0.000 1.142 243 T CA -0.356 61.679 62.100 -0.108 0.000 1.007 243 T CB 2.100 70.896 68.868 -0.121 0.000 1.156 243 T HN 0.214 nan 8.240 nan 0.000 0.490 244 S N 1.710 117.328 115.700 -0.135 0.000 2.633 244 S HA 0.477 4.948 4.470 0.000 0.000 0.257 244 S C 0.160 174.630 174.600 -0.217 0.000 1.265 244 S CA -1.040 57.073 58.200 -0.145 0.000 0.980 244 S CB 0.043 63.165 63.200 -0.129 0.000 1.017 244 S HN 0.870 nan 8.310 nan 0.000 0.577 245 R N -0.116 120.227 120.500 -0.262 0.000 2.410 245 R HA 0.620 4.960 4.340 0.000 0.000 0.288 245 R C 0.295 176.144 176.300 -0.752 0.000 1.051 245 R CA -0.231 55.549 56.100 -0.533 0.000 1.021 245 R CB 1.029 31.007 30.300 -0.536 0.000 1.032 245 R HN 0.816 nan 8.270 nan 0.000 0.481 246 G N 1.458 109.657 108.800 -1.003 0.000 2.619 246 G HA2 0.630 4.590 3.960 0.000 0.000 0.296 246 G HA3 0.630 4.590 3.960 0.000 0.000 0.296 246 G C -1.664 172.681 174.900 -0.924 0.000 1.334 246 G CA -0.548 44.104 45.100 -0.747 0.000 0.934 246 G HN 0.425 nan 8.290 nan 0.000 0.476 247 W N 0.103 121.355 121.300 -0.079 0.000 3.217 247 W HA 0.463 5.123 4.660 0.000 0.000 0.323 247 W C -0.332 176.223 176.519 0.060 0.000 1.216 247 W CA -0.684 56.670 57.345 0.014 0.000 1.194 247 W CB 1.950 31.416 29.460 0.009 0.000 1.397 247 W HN 0.991 nan 8.180 nan 0.000 0.537 248 H N -2.580 116.563 119.070 0.123 0.000 2.966 248 H HA 0.551 5.107 4.556 0.000 0.000 0.330 248 H C 0.390 175.729 175.328 0.019 0.000 1.292 248 H CA -0.295 55.761 56.048 0.015 0.000 1.127 248 H CB 2.192 31.929 29.762 -0.042 0.000 1.863 248 H HN 0.171 nan 8.280 nan 0.000 0.543 249 T N -2.155 112.341 114.554 -0.096 0.000 3.045 249 T HA 0.165 4.515 4.350 0.000 0.000 0.239 249 T C 0.613 175.147 174.700 -0.278 0.000 1.008 249 T CA 0.739 62.737 62.100 -0.171 0.000 1.143 249 T CB -0.222 68.577 68.868 -0.116 0.000 0.894 249 T HN 0.546 nan 8.240 nan 0.000 0.451 250 T N 2.513 116.901 114.554 -0.276 0.000 2.937 250 T HA 0.517 4.867 4.350 0.000 0.000 0.283 250 T C -0.172 174.420 174.700 -0.179 0.000 1.012 250 T CA -0.385 61.593 62.100 -0.203 0.000 0.997 250 T CB 1.571 70.323 68.868 -0.193 0.000 1.136 250 T HN 0.510 nan 8.240 nan 0.000 0.551 251 D N -0.652 119.730 120.400 -0.031 0.000 2.497 251 D HA 0.160 4.800 4.640 0.000 0.000 0.256 251 D C -0.441 175.921 176.300 0.104 0.000 1.273 251 D CA -0.114 53.934 54.000 0.081 0.000 0.812 251 D CB 0.211 41.063 40.800 0.086 0.000 1.190 251 D HN 0.132 nan 8.370 nan 0.000 0.524 252 L N 1.237 122.529 121.223 0.116 0.000 2.362 252 L HA 0.373 4.713 4.340 0.000 0.000 0.271 252 L C 0.145 177.130 176.870 0.191 0.000 1.002 252 L CA -0.720 54.203 54.840 0.139 0.000 0.818 252 L CB 2.236 44.377 42.059 0.135 0.000 1.298 252 L HN -0.293 nan 8.230 nan 0.000 0.420 253 K N 1.142 121.646 120.400 0.174 0.000 2.258 253 K HA 0.191 4.511 4.320 0.000 0.000 0.264 253 K C -1.041 175.713 176.600 0.255 0.000 1.007 253 K CA -0.254 56.158 56.287 0.208 0.000 0.941 253 K CB 0.783 33.377 32.500 0.157 0.000 0.966 253 K HN 0.507 nan 8.250 nan 0.000 0.480 254 Y N 2.978 123.381 120.300 0.172 0.000 2.356 254 Y HA 0.254 4.804 4.550 0.000 0.000 0.334 254 Y C -0.565 175.427 175.900 0.154 0.000 0.958 254 Y CA -0.638 57.538 58.100 0.128 0.000 1.196 254 Y CB 0.603 39.096 38.460 0.055 0.000 1.137 254 Y HN 0.459 nan 8.280 nan 0.000 0.485 255 N N 7.576 125.969 118.700 -0.510 0.000 2.430 255 N HA 0.395 5.135 4.740 0.000 0.000 0.298 255 N C -2.866 172.279 175.510 -0.608 0.000 1.130 255 N CA -1.562 51.280 53.050 -0.346 0.000 0.894 255 N CB 1.630 40.070 38.487 -0.078 0.000 1.209 255 N HN 0.434 nan 8.380 nan 0.000 0.503 256 P HA 0.006 nan 4.420 nan 0.000 0.271 256 P C -0.022 177.294 177.300 0.027 0.000 1.218 256 P CA -0.089 62.976 63.100 -0.059 0.000 0.780 256 P CB 0.680 32.463 31.700 0.138 0.000 0.901 257 S N 1.884 117.550 115.700 -0.056 0.000 2.560 257 S HA 0.027 4.497 4.470 0.000 0.000 0.284 257 S C 0.579 174.890 174.600 -0.483 0.000 1.327 257 S CA -0.482 57.619 58.200 -0.164 0.000 1.055 257 S CB -0.061 63.066 63.200 -0.123 0.000 0.868 257 S HN 0.516 nan 8.310 nan 0.000 0.506 258 R N 2.781 122.840 120.500 -0.734 0.000 2.537 258 R HA 0.371 4.711 4.340 0.000 0.000 0.280 258 R C -1.396 174.306 176.300 -0.996 0.000 1.058 258 R CA 0.058 55.219 56.100 -1.566 0.000 1.057 258 R CB 0.260 30.037 30.300 -0.872 0.000 0.973 258 R HN 0.423 nan 8.270 nan 0.000 0.438 259 V N 4.909 124.169 119.914 -1.090 0.000 2.675 259 V HA 0.084 4.204 4.120 0.000 0.000 0.266 259 V C -0.436 175.555 176.094 -0.171 0.000 0.974 259 V CA -0.783 61.282 62.300 -0.392 0.000 0.890 259 V CB 1.031 32.713 31.823 -0.235 0.000 1.055 259 V HN 0.953 nan 8.190 nan 0.000 0.477 260 E N 3.874 123.980 120.200 -0.156 0.000 2.467 260 E HA 0.305 4.655 4.350 0.000 0.000 0.264 260 E C 1.067 177.595 176.600 -0.121 0.000 1.020 260 E CA 0.949 57.254 56.400 -0.157 0.000 0.945 260 E CB 0.735 30.365 29.700 -0.116 0.000 0.942 260 E HN 1.516 nan 8.360 nan 0.000 0.449 261 A N 2.644 125.275 122.820 -0.314 0.000 2.887 261 A HA -0.215 4.105 4.320 0.000 0.000 0.257 261 A C -0.611 176.805 177.584 -0.279 0.000 1.372 261 A CA 1.429 53.369 52.037 -0.161 0.000 0.879 261 A CB -2.285 16.592 19.000 -0.205 0.000 1.082 261 A HN 0.488 nan 8.150 nan 0.000 0.703 262 F N -1.230 118.689 119.950 -0.052 0.000 2.599 262 F HA 0.611 5.138 4.527 0.000 0.000 0.311 262 F C 0.498 176.339 175.800 0.069 0.000 1.076 262 F CA -0.719 57.326 58.000 0.075 0.000 0.937 262 F CB 1.395 40.431 39.000 0.060 0.000 1.282 262 F HN 0.248 nan 8.300 nan 0.000 0.460 263 H N 2.571 121.940 119.070 0.499 0.000 2.517 263 H HA 0.558 5.114 4.556 0.000 0.000 0.317 263 H C -0.520 174.844 175.328 0.060 0.000 1.080 263 H CA -0.327 55.856 56.048 0.224 0.000 1.301 263 H CB 1.425 31.271 29.762 0.140 0.000 1.425 263 H HN 0.460 nan 8.280 nan 0.000 0.471 264 R N 2.568 123.085 120.500 0.028 0.000 2.795 264 R HA 0.377 4.717 4.340 0.000 0.000 0.275 264 R C -1.164 174.994 176.300 -0.238 0.000 0.981 264 R CA -0.884 55.215 56.100 -0.001 0.000 0.917 264 R CB 2.042 32.492 30.300 0.249 0.000 1.202 264 R HN 0.460 nan 8.270 nan 0.000 0.469 265 Y N -0.838 119.573 120.300 0.185 0.000 2.429 265 Y HA 0.621 5.171 4.550 0.000 0.000 0.342 265 Y C 0.679 176.697 175.900 0.196 0.000 1.004 265 Y CA -0.831 57.377 58.100 0.179 0.000 1.075 265 Y CB 2.551 41.111 38.460 0.166 0.000 1.214 265 Y HN 0.707 nan 8.280 nan 0.000 0.455 266 G N 0.858 109.874 108.800 0.360 0.000 2.643 266 G HA2 0.519 4.479 3.960 0.000 0.000 0.305 266 G HA3 0.519 4.479 3.960 0.000 0.000 0.305 266 G C -1.298 173.864 174.900 0.437 0.000 1.387 266 G CA -0.742 44.572 45.100 0.356 0.000 0.982 266 G HN 0.439 nan 8.290 nan 0.000 0.501 267 T N 1.882 116.745 114.554 0.516 0.000 2.795 267 T HA 0.622 4.972 4.350 0.000 0.000 0.282 267 T C 0.015 174.966 174.700 0.418 0.000 0.980 267 T CA -0.132 62.209 62.100 0.403 0.000 1.012 267 T CB 1.394 70.458 68.868 0.328 0.000 0.936 267 T HN 0.447 nan 8.240 nan 0.000 0.457 268 T N 2.408 117.189 114.554 0.380 0.000 2.856 268 T HA 0.618 4.968 4.350 0.000 0.000 0.283 268 T C -0.628 174.255 174.700 0.304 0.000 1.008 268 T CA -0.626 61.734 62.100 0.435 0.000 0.997 268 T CB 1.491 70.555 68.868 0.328 0.000 0.992 268 T HN 0.334 nan 8.240 nan 0.000 0.454 269 V N 3.436 123.495 119.914 0.242 0.000 2.498 269 V HA 0.407 4.527 4.120 0.000 0.000 0.283 269 V C -0.725 175.240 176.094 -0.215 0.000 1.015 269 V CA -0.905 61.399 62.300 0.007 0.000 0.867 269 V CB 1.439 33.297 31.823 0.058 0.000 1.025 269 V HN 0.810 nan 8.190 nan 0.000 0.441 270 N N 3.007 121.634 118.700 -0.121 0.000 2.501 270 N HA 0.286 5.026 4.740 0.000 0.000 0.245 270 N C -0.496 174.941 175.510 -0.121 0.000 0.974 270 N CA -0.164 52.808 53.050 -0.131 0.000 0.941 270 N CB 1.238 39.698 38.487 -0.045 0.000 1.122 270 N HN 0.686 nan 8.380 nan 0.000 0.507 271 c N 5.798 124.325 118.600 -0.120 0.000 2.627 271 c HA 0.456 5.027 4.570 0.000 0.000 0.404 271 c C 0.110 174.123 174.090 -0.127 0.000 1.340 271 c CA -0.487 55.774 56.329 -0.114 0.000 1.758 271 c CB -1.801 40.670 42.510 -0.064 0.000 2.501 271 c HN 0.594 nan 8.230 nan 0.000 0.588 272 I N 6.293 126.682 120.570 -0.301 0.000 2.465 272 I HA 0.476 4.646 4.170 0.000 0.000 0.291 272 I C -0.562 175.348 176.117 -0.345 0.000 1.014 272 I CA -0.482 60.594 61.300 -0.373 0.000 1.093 272 I CB 1.886 39.467 38.000 -0.698 0.000 1.267 272 I HN 0.254 nan 8.210 nan 0.000 0.431 273 V N 5.633 125.480 119.914 -0.111 0.000 2.487 273 V HA 0.447 4.567 4.120 0.000 0.000 0.298 273 V C -0.464 175.658 176.094 0.047 0.000 1.028 273 V CA -0.518 61.733 62.300 -0.081 0.000 0.860 273 V CB 1.847 33.686 31.823 0.028 0.000 0.991 273 V HN 0.698 nan 8.190 nan 0.000 0.427 274 E N 2.879 123.048 120.200 -0.052 0.000 2.275 274 E HA 0.423 4.773 4.350 0.000 0.000 0.270 274 E C -1.117 175.467 176.600 -0.026 0.000 0.882 274 E CA -0.685 55.703 56.400 -0.021 0.000 0.758 274 E CB 2.688 32.365 29.700 -0.038 0.000 1.195 274 E HN 0.691 nan 8.360 nan 0.000 0.419 275 E N 1.773 121.986 120.200 0.022 0.000 2.229 275 E HA 0.337 4.687 4.350 0.000 0.000 0.283 275 E C -0.538 176.025 176.600 -0.061 0.000 1.030 275 E CA -0.514 55.899 56.400 0.022 0.000 0.836 275 E CB 1.503 31.258 29.700 0.091 0.000 1.068 275 E HN 0.243 nan 8.360 nan 0.000 0.401 276 V N -0.335 119.526 119.914 -0.089 0.000 3.049 276 V HA 0.414 4.534 4.120 0.000 0.000 0.309 276 V C -0.796 175.178 176.094 -0.199 0.000 1.148 276 V CA -1.259 60.954 62.300 -0.145 0.000 0.990 276 V CB 2.240 33.959 31.823 -0.173 0.000 1.039 276 V HN 0.408 nan 8.190 nan 0.000 0.430 277 D N 2.132 122.401 120.400 -0.219 0.000 2.345 277 D HA 0.668 5.308 4.640 0.000 0.000 0.247 277 D C 0.148 176.208 176.300 -0.399 0.000 1.108 277 D CA 0.659 54.488 54.000 -0.285 0.000 0.894 277 D CB 1.805 42.474 40.800 -0.219 0.000 1.203 277 D HN 1.164 nan 8.370 nan 0.000 0.430 278 A N 2.849 125.281 122.820 -0.646 0.000 2.374 278 A HA 0.790 5.110 4.320 0.000 0.000 0.317 278 A C -0.278 176.898 177.584 -0.680 0.000 1.094 278 A CA -0.719 50.814 52.037 -0.841 0.000 0.765 278 A CB 1.430 19.368 19.000 -1.771 0.000 1.268 278 A HN 0.518 nan 8.150 nan 0.000 0.438 279 R N 0.075 120.379 120.500 -0.327 0.000 2.725 279 R HA 0.757 5.097 4.340 0.000 0.000 0.277 279 R C -1.106 175.286 176.300 0.154 0.000 0.987 279 R CA -0.473 55.578 56.100 -0.082 0.000 0.901 279 R CB 2.394 32.641 30.300 -0.088 0.000 1.207 279 R HN 0.693 nan 8.270 nan 0.000 0.463 280 S N 1.112 117.001 115.700 0.316 0.000 2.546 280 S HA 0.542 5.012 4.470 0.000 0.000 0.272 280 S C -1.130 173.744 174.600 0.456 0.000 1.140 280 S CA -0.715 57.750 58.200 0.441 0.000 0.920 280 S CB 1.482 65.066 63.200 0.640 0.000 1.083 280 S HN 0.414 nan 8.310 nan 0.000 0.476 281 V N 3.012 123.061 119.914 0.225 0.000 2.769 281 V HA 0.665 4.785 4.120 0.000 0.000 0.312 281 V C -0.188 175.633 176.094 -0.455 0.000 1.058 281 V CA -1.082 61.242 62.300 0.040 0.000 0.952 281 V CB 0.929 32.788 31.823 0.060 0.000 1.019 281 V HN 0.935 nan 8.190 nan 0.000 0.445 282 Y N 5.085 124.864 120.300 -0.869 0.000 2.903 282 Y HA 0.199 4.749 4.550 0.000 0.000 0.338 282 Y C -1.131 174.493 175.900 -0.460 0.000 1.265 282 Y CA -0.549 56.919 58.100 -1.053 0.000 1.532 282 Y CB 0.860 39.062 38.460 -0.429 0.000 1.293 282 Y HN 0.656 nan 8.280 nan 0.000 0.609 283 P HA 0.018 nan 4.420 nan 0.000 0.255 283 P C -1.091 175.948 177.300 -0.434 0.000 1.357 283 P CA 0.251 62.642 63.100 -1.182 0.000 0.839 283 P CB -0.447 30.728 31.700 -0.875 0.000 1.356 284 Y N 0.285 120.579 120.300 -0.009 0.000 3.589 284 Y HA -0.211 4.339 4.550 0.000 0.000 0.218 284 Y C 0.777 176.792 175.900 0.193 0.000 1.234 284 Y CA 0.554 58.753 58.100 0.165 0.000 1.576 284 Y CB -3.062 35.585 38.460 0.312 0.000 1.487 284 Y HN 0.219 nan 8.280 nan 0.000 0.616 285 D N 0.337 120.854 120.400 0.195 0.000 2.328 285 D HA 0.097 4.737 4.640 0.000 0.000 0.221 285 D C 0.537 177.033 176.300 0.326 0.000 1.072 285 D CA 1.005 55.146 54.000 0.235 0.000 0.850 285 D CB 0.136 40.935 40.800 -0.002 0.000 0.922 285 D HN 0.758 nan 8.370 nan 0.000 0.516 286 E N -0.988 119.397 120.200 0.309 0.000 2.422 286 E HA 0.471 4.821 4.350 0.000 0.000 0.280 286 E C -1.296 175.494 176.600 0.317 0.000 1.091 286 E CA -1.169 55.395 56.400 0.274 0.000 0.849 286 E CB 1.034 30.883 29.700 0.248 0.000 1.353 286 E HN 0.035 nan 8.360 nan 0.000 0.449 287 F N -0.850 119.133 119.950 0.055 0.000 2.711 287 F HA 0.779 5.306 4.527 0.000 0.000 0.313 287 F C -1.498 174.151 175.800 -0.251 0.000 1.141 287 F CA -0.970 57.012 58.000 -0.029 0.000 0.941 287 F CB 1.147 40.183 39.000 0.059 0.000 1.349 287 F HN 0.471 nan 8.300 nan 0.000 0.464 288 V N 0.117 119.952 119.914 -0.132 0.000 2.864 288 V HA 0.769 4.889 4.120 0.000 0.000 0.314 288 V C -1.040 174.915 176.094 -0.232 0.000 1.073 288 V CA -1.080 60.952 62.300 -0.446 0.000 0.956 288 V CB 1.627 33.006 31.823 -0.740 0.000 1.023 288 V HN 0.987 nan 8.190 nan 0.000 0.435 289 L N 2.343 123.390 121.223 -0.292 0.000 2.352 289 L HA 0.664 5.004 4.340 0.000 0.000 0.269 289 L C 1.741 178.445 176.870 -0.276 0.000 1.034 289 L CA -0.363 54.318 54.840 -0.264 0.000 0.806 289 L CB 1.715 43.601 42.059 -0.288 0.000 1.244 289 L HN 0.878 nan 8.230 nan 0.000 0.447 290 A N -0.057 122.613 122.820 -0.250 0.000 2.178 290 A HA -0.123 4.197 4.320 0.000 0.000 0.218 290 A C 1.830 179.293 177.584 -0.202 0.000 1.157 290 A CA 1.715 53.624 52.037 -0.213 0.000 0.689 290 A CB -0.877 18.010 19.000 -0.188 0.000 0.787 290 A HN 0.894 nan 8.150 nan 0.000 0.465 291 T N -5.033 109.382 114.554 -0.232 0.000 3.100 291 T HA 0.389 4.739 4.350 0.000 0.000 0.253 291 T C 1.422 176.003 174.700 -0.198 0.000 1.118 291 T CA 1.093 63.061 62.100 -0.220 0.000 1.058 291 T CB 0.107 68.803 68.868 -0.287 0.000 0.953 291 T HN 1.573 nan 8.240 nan 0.000 0.515 292 G N 1.049 109.720 108.800 -0.215 0.000 2.194 292 G HA2 -0.183 3.777 3.960 0.000 0.000 0.236 292 G HA3 -0.183 3.777 3.960 0.000 0.000 0.236 292 G C -0.323 174.478 174.900 -0.166 0.000 0.987 292 G CA -0.073 44.917 45.100 -0.184 0.000 0.635 292 G HN 0.592 nan 8.290 nan 0.000 0.520 293 D N 0.297 120.582 120.400 -0.191 0.000 2.350 293 D HA 0.465 5.105 4.640 0.000 0.000 0.249 293 D C -0.017 176.172 176.300 -0.184 0.000 1.119 293 D CA 0.184 54.136 54.000 -0.081 0.000 0.886 293 D CB 0.784 41.560 40.800 -0.040 0.000 1.195 293 D HN 0.062 nan 8.370 nan 0.000 0.437 294 F N 0.912 120.754 119.950 -0.179 0.000 2.379 294 F HA 0.232 4.759 4.527 0.000 0.000 0.332 294 F C 0.528 175.993 175.800 -0.559 0.000 1.096 294 F CA -0.503 57.228 58.000 -0.448 0.000 1.105 294 F CB 1.367 39.981 39.000 -0.643 0.000 1.189 294 F HN -0.033 nan 8.300 nan 0.000 0.515 295 V N 4.085 123.616 119.914 -0.639 0.000 2.376 295 V HA 0.162 4.282 4.120 0.000 0.000 0.287 295 V C -0.938 174.865 176.094 -0.485 0.000 1.015 295 V CA -0.912 61.032 62.300 -0.594 0.000 0.834 295 V CB 1.003 32.158 31.823 -1.114 0.000 1.001 295 V HN 0.577 nan 8.190 nan 0.000 0.428 296 Y N 5.391 125.801 120.300 0.185 0.000 2.930 296 Y HA 0.550 5.100 4.550 0.000 0.000 0.386 296 Y C 0.345 176.359 175.900 0.189 0.000 1.185 296 Y CA -0.002 58.170 58.100 0.119 0.000 1.922 296 Y CB 0.193 38.617 38.460 -0.060 0.000 2.006 296 Y HN 0.577 nan 8.280 nan 0.000 0.431 297 M N 0.235 120.021 119.600 0.310 0.000 2.470 297 M HA 0.412 4.892 4.480 0.000 0.000 0.285 297 M C -0.768 175.765 176.300 0.389 0.000 1.213 297 M CA -0.687 54.779 55.300 0.277 0.000 0.901 297 M CB 1.914 34.684 32.600 0.284 0.000 1.718 297 M HN 0.081 nan 8.290 nan 0.000 0.469 298 S N 2.977 118.913 115.700 0.393 0.000 2.562 298 S HA 0.302 4.772 4.470 0.000 0.000 0.281 298 S C -2.059 172.749 174.600 0.347 0.000 1.333 298 S CA -0.912 57.535 58.200 0.412 0.000 1.052 298 S CB 0.697 64.166 63.200 0.449 0.000 0.884 298 S HN 0.599 nan 8.310 nan 0.000 0.506 299 P HA 0.053 nan 4.420 nan 0.000 0.230 299 P C 0.004 177.085 177.300 -0.366 0.000 1.158 299 P CA 1.027 63.771 63.100 -0.592 0.000 0.769 299 P CB 0.008 30.876 31.700 -1.386 0.000 0.807 300 F N -4.108 116.009 119.950 0.278 0.000 2.641 300 F HA 0.204 4.731 4.527 0.000 0.000 0.302 300 F C 0.970 177.085 175.800 0.525 0.000 1.098 300 F CA -0.869 57.298 58.000 0.277 0.000 1.318 300 F CB -0.531 38.498 39.000 0.049 0.000 1.035 300 F HN -0.160 nan 8.300 nan 0.000 0.551 301 Y N 1.564 122.126 120.300 0.437 0.000 2.480 301 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 301 Y C 0.584 176.528 175.900 0.072 0.000 1.220 301 Y CA 0.323 58.540 58.100 0.194 0.000 1.430 301 Y CB 0.456 38.908 38.460 -0.013 0.000 1.311 301 Y HN 0.134 nan 8.280 nan 0.000 0.575 302 G N 3.057 111.417 108.800 -0.733 0.000 2.427 302 G HA2 0.058 4.018 3.960 0.000 0.000 0.306 302 G HA3 0.058 4.018 3.960 0.000 0.000 0.306 302 G C -1.015 173.593 174.900 -0.486 0.000 1.280 302 G CA -0.553 44.139 45.100 -0.680 0.000 0.837 302 G HN 0.612 nan 8.290 nan 0.000 0.482 303 Y N 0.096 120.148 120.300 -0.414 0.000 2.559 303 Y HA 0.232 4.782 4.550 0.000 0.000 0.279 303 Y C 1.635 177.381 175.900 -0.257 0.000 1.117 303 Y CA -0.579 57.362 58.100 -0.265 0.000 1.263 303 Y CB 0.444 38.790 38.460 -0.191 0.000 1.230 303 Y HN 0.097 nan 8.280 nan 0.000 0.528 304 R N 2.804 123.153 120.500 -0.252 0.000 2.502 304 R HA -0.035 4.305 4.340 0.000 0.000 0.292 304 R C -0.464 175.778 176.300 -0.097 0.000 0.998 304 R CA 0.190 56.148 56.100 -0.237 0.000 1.056 304 R CB -0.298 29.730 30.300 -0.453 0.000 0.939 304 R HN 0.227 nan 8.270 nan 0.000 0.411 305 E N 1.997 122.199 120.200 0.003 0.000 1.023 305 E HA -0.285 4.065 4.350 0.000 0.000 0.325 305 E C 1.165 177.821 176.600 0.093 0.000 1.202 305 E CA 0.942 57.382 56.400 0.066 0.000 1.194 305 E CB -1.015 28.724 29.700 0.066 0.000 0.609 305 E HN 0.976 nan 8.360 nan 0.000 0.338 306 G N 1.890 110.777 108.800 0.144 0.000 2.322 306 G HA2 -0.481 3.479 3.960 0.000 0.000 0.264 306 G HA3 -0.481 3.479 3.960 0.000 0.000 0.264 306 G C 1.397 176.185 174.900 -0.186 0.000 0.992 306 G CA 0.739 45.808 45.100 -0.052 0.000 0.624 306 G HN 0.559 nan 8.290 nan 0.000 0.543 307 S N 0.978 116.667 115.700 -0.018 0.000 2.380 307 S HA -0.224 4.246 4.470 0.000 0.000 0.229 307 S C 1.987 176.415 174.600 -0.286 0.000 1.043 307 S CA 1.888 60.055 58.200 -0.054 0.000 1.038 307 S CB -0.554 62.571 63.200 -0.125 0.000 0.872 307 S HN 0.975 nan 8.310 nan 0.000 0.456 308 H N 0.542 119.433 119.070 -0.299 0.000 2.557 308 H HA 0.003 4.559 4.556 0.000 0.000 0.287 308 H C 1.362 176.641 175.328 -0.082 0.000 1.043 308 H CA 1.461 57.294 56.048 -0.358 0.000 1.226 308 H CB -1.150 28.533 29.762 -0.131 0.000 1.361 308 H HN 0.296 nan 8.280 nan 0.000 0.592 309 T N 0.694 114.943 114.554 -0.508 0.000 2.985 309 T HA -0.034 4.316 4.350 0.000 0.000 0.266 309 T C 0.828 175.537 174.700 0.016 0.000 1.076 309 T CA 0.168 62.118 62.100 -0.251 0.000 1.135 309 T CB 0.265 68.973 68.868 -0.266 0.000 0.890 309 T HN 0.374 nan 8.240 nan 0.000 0.480 310 E N 1.553 121.806 120.200 0.088 0.000 2.428 310 E HA 0.049 4.399 4.350 0.000 0.000 0.257 310 E C -0.075 176.759 176.600 0.389 0.000 1.197 310 E CA 0.072 56.638 56.400 0.276 0.000 0.974 310 E CB 0.267 30.192 29.700 0.375 0.000 0.976 310 E HN 0.429 nan 8.360 nan 0.000 0.463 311 H N -0.506 118.723 119.070 0.265 0.000 2.652 311 H HA 0.243 4.799 4.556 0.000 0.000 0.349 311 H C -0.718 174.658 175.328 0.080 0.000 1.099 311 H CA 0.442 56.591 56.048 0.168 0.000 1.417 311 H CB 0.842 30.675 29.762 0.117 0.000 1.457 311 H HN 0.269 nan 8.280 nan 0.000 0.568 312 T N 2.910 116.831 114.554 -1.055 0.000 3.041 312 T HA 0.222 4.572 4.350 0.000 0.000 0.321 312 T C -0.058 174.167 174.700 -0.791 0.000 1.184 312 T CA -0.446 61.156 62.100 -0.831 0.000 1.050 312 T CB 1.029 69.378 68.868 -0.865 0.000 1.159 312 T HN 0.730 nan 8.240 nan 0.000 0.469 313 T N 3.510 117.723 114.554 -0.569 0.000 3.092 313 T HA 0.306 4.656 4.350 0.000 0.000 0.258 313 T C -0.474 173.911 174.700 -0.525 0.000 1.031 313 T CA 0.202 62.012 62.100 -0.483 0.000 0.925 313 T CB -0.286 68.328 68.868 -0.423 0.000 1.036 313 T HN 0.572 nan 8.240 nan 0.000 0.544 314 Y N 1.240 121.475 120.300 -0.108 0.000 2.457 314 Y HA 0.691 5.241 4.550 0.000 0.000 0.333 314 Y C 0.629 176.518 175.900 -0.019 0.000 1.119 314 Y CA -1.843 56.235 58.100 -0.038 0.000 1.143 314 Y CB 0.701 39.161 38.460 0.001 0.000 1.230 314 Y HN 0.027 nan 8.280 nan 0.000 0.469 315 A N 1.081 124.016 122.820 0.193 0.000 2.466 315 A HA 0.409 4.729 4.320 0.000 0.000 0.238 315 A C 1.441 179.137 177.584 0.187 0.000 1.074 315 A CA 0.247 52.370 52.037 0.144 0.000 0.774 315 A CB -0.247 18.828 19.000 0.125 0.000 1.015 315 A HN 1.083 nan 8.150 nan 0.000 0.498 316 A N 1.198 124.121 122.820 0.173 0.000 1.917 316 A HA -0.204 4.116 4.320 0.000 0.000 0.219 316 A C 1.591 179.330 177.584 0.257 0.000 1.182 316 A CA 2.025 54.199 52.037 0.228 0.000 0.633 316 A CB -0.705 18.403 19.000 0.180 0.000 0.819 316 A HN 0.918 nan 8.150 nan 0.000 0.448 317 D N -0.776 119.746 120.400 0.203 0.000 2.378 317 D HA -0.146 4.494 4.640 0.000 0.000 0.222 317 D C 1.705 178.193 176.300 0.315 0.000 0.980 317 D CA 0.735 54.864 54.000 0.215 0.000 0.907 317 D CB -0.427 40.470 40.800 0.162 0.000 0.899 317 D HN 0.520 nan 8.370 nan 0.000 0.527 318 R N -1.043 119.639 120.500 0.303 0.000 2.240 318 R HA 0.125 4.465 4.340 0.000 0.000 0.203 318 R C 0.216 176.824 176.300 0.514 0.000 1.011 318 R CA -0.040 56.252 56.100 0.320 0.000 1.007 318 R CB 0.148 30.550 30.300 0.170 0.000 0.911 318 R HN 0.134 nan 8.270 nan 0.000 0.468 319 F N 0.950 121.042 119.950 0.236 0.000 2.458 319 F HA 0.458 4.985 4.527 0.000 0.000 0.330 319 F C -0.543 175.168 175.800 -0.147 0.000 1.082 319 F CA -0.755 57.312 58.000 0.113 0.000 0.995 319 F CB 1.276 40.338 39.000 0.104 0.000 1.170 319 F HN -0.413 nan 8.300 nan 0.000 0.478 320 K N 3.306 122.848 120.400 -1.431 0.000 2.523 320 K HA 0.336 4.656 4.320 0.000 0.000 0.257 320 K C -1.828 173.867 176.600 -1.509 0.000 0.932 320 K CA -0.670 54.821 56.287 -1.326 0.000 0.812 320 K CB 1.930 33.504 32.500 -1.544 0.000 1.326 320 K HN 0.735 nan 8.250 nan 0.000 0.433 321 Q N 2.754 121.951 119.800 -1.006 0.000 2.304 321 Q HA 0.529 4.869 4.340 0.000 0.000 0.270 321 Q C -1.668 174.069 176.000 -0.438 0.000 1.035 321 Q CA -0.860 54.479 55.803 -0.772 0.000 0.781 321 Q CB 1.965 30.244 28.738 -0.765 0.000 1.261 321 Q HN 0.378 nan 8.270 nan 0.000 0.444 322 V N 4.180 123.867 119.914 -0.378 0.000 2.378 322 V HA 0.284 4.404 4.120 0.000 0.000 0.288 322 V C -0.627 175.412 176.094 -0.092 0.000 1.016 322 V CA -0.782 61.397 62.300 -0.201 0.000 0.840 322 V CB 1.573 33.287 31.823 -0.183 0.000 0.994 322 V HN 0.812 nan 8.190 nan 0.000 0.431 323 D N 2.970 123.344 120.400 -0.044 0.000 2.354 323 D HA 0.424 5.064 4.640 0.000 0.000 0.247 323 D C 1.244 177.572 176.300 0.046 0.000 1.138 323 D CA 0.800 54.796 54.000 -0.007 0.000 0.958 323 D CB 0.898 41.688 40.800 -0.016 0.000 1.144 323 D HN 0.892 nan 8.370 nan 0.000 0.458 324 G N 0.694 109.508 108.800 0.022 0.000 2.421 324 G HA2 -0.284 3.676 3.960 0.000 0.000 0.300 324 G HA3 -0.284 3.676 3.960 0.000 0.000 0.300 324 G C -0.067 174.832 174.900 -0.003 0.000 0.974 324 G CA 0.200 45.292 45.100 -0.014 0.000 1.062 324 G HN 0.366 nan 8.290 nan 0.000 0.514 325 F N 0.593 120.446 119.950 -0.161 0.000 2.384 325 F HA 0.698 5.226 4.527 0.000 0.000 0.338 325 F C -0.079 175.585 175.800 -0.226 0.000 1.103 325 F CA -1.480 56.462 58.000 -0.097 0.000 1.157 325 F CB 0.755 39.707 39.000 -0.079 0.000 1.167 325 F HN 0.118 nan 8.300 nan 0.000 0.529 326 Y N 4.132 123.793 120.300 -1.066 0.000 2.350 326 Y HA 0.657 5.207 4.550 0.000 0.000 0.338 326 Y C 0.047 175.276 175.900 -1.118 0.000 0.961 326 Y CA -0.958 56.678 58.100 -0.774 0.000 1.100 326 Y CB 1.496 39.716 38.460 -0.401 0.000 1.179 326 Y HN 0.799 nan 8.280 nan 0.000 0.454 327 A N 4.155 126.712 122.820 -0.438 0.000 2.306 327 A HA 0.808 5.128 4.320 0.000 0.000 0.330 327 A C -0.423 177.126 177.584 -0.057 0.000 1.146 327 A CA -0.998 50.946 52.037 -0.154 0.000 0.827 327 A CB 0.807 19.907 19.000 0.166 0.000 1.178 327 A HN 0.709 nan 8.150 nan 0.000 0.490 328 R N 1.698 122.179 120.500 -0.032 0.000 2.338 328 R HA 0.278 4.618 4.340 0.000 0.000 0.317 328 R C -1.468 174.789 176.300 -0.070 0.000 0.968 328 R CA -0.600 55.469 56.100 -0.050 0.000 0.849 328 R CB 1.558 31.819 30.300 -0.065 0.000 1.128 328 R HN 0.764 nan 8.270 nan 0.000 0.448 329 D N 4.539 124.906 120.400 -0.056 0.000 2.380 329 D HA 0.184 4.824 4.640 0.000 0.000 0.230 329 D C 0.239 176.479 176.300 -0.100 0.000 1.154 329 D CA -0.305 53.657 54.000 -0.063 0.000 0.859 329 D CB 0.532 41.340 40.800 0.013 0.000 1.045 329 D HN 0.348 nan 8.370 nan 0.000 0.495 338 A N 2.369 125.198 122.820 0.015 0.000 2.401 338 A HA 0.963 5.283 4.320 0.000 0.000 0.310 338 A C -2.768 174.686 177.584 -0.218 0.000 1.075 338 A CA -1.529 50.480 52.037 -0.046 0.000 0.746 338 A CB 0.895 19.883 19.000 -0.020 0.000 1.277 338 A HN 0.444 nan 8.150 nan 0.000 0.425 339 P HA 0.419 nan 4.420 nan 0.000 0.271 339 P C -0.182 176.979 177.300 -0.231 0.000 1.233 339 P CA 0.160 62.882 63.100 -0.630 0.000 0.789 339 P CB 0.602 31.969 31.700 -0.556 0.000 0.951 340 T N -3.716 110.765 114.554 -0.123 0.000 2.894 340 T HA 0.390 4.740 4.350 0.000 0.000 0.309 340 T C -0.727 174.020 174.700 0.079 0.000 1.208 340 T CA -0.810 61.307 62.100 0.029 0.000 1.016 340 T CB 0.650 69.574 68.868 0.094 0.000 1.192 340 T HN 0.131 nan 8.240 nan 0.000 0.491 341 T N 2.717 117.325 114.554 0.089 0.000 2.727 341 T HA 0.424 4.775 4.350 0.000 0.000 0.295 341 T C 0.120 174.804 174.700 -0.026 0.000 0.915 341 T CA -0.287 61.841 62.100 0.046 0.000 1.066 341 T CB 0.031 68.966 68.868 0.112 0.000 0.891 341 T HN 0.597 nan 8.240 nan 0.000 0.516 342 R N 3.508 123.904 120.500 -0.172 0.000 2.229 342 R HA 0.343 4.683 4.340 0.000 0.000 0.328 342 R C -0.468 175.514 176.300 -0.530 0.000 1.009 342 R CA -0.519 55.348 56.100 -0.389 0.000 0.864 342 R CB 0.151 29.945 30.300 -0.844 0.000 1.085 342 R HN 0.376 nan 8.270 nan 0.000 0.453 343 N N 3.188 121.514 118.700 -0.624 0.000 2.518 343 N HA 0.410 5.150 4.740 0.000 0.000 0.283 343 N C -1.288 173.826 175.510 -0.659 0.000 1.119 343 N CA -0.163 52.385 53.050 -0.837 0.000 0.983 343 N CB 0.988 38.626 38.487 -1.415 0.000 1.139 343 N HN 0.365 nan 8.380 nan 0.000 0.465 344 L N 2.197 123.047 121.223 -0.621 0.000 2.491 344 L HA 0.419 4.759 4.340 0.000 0.000 0.267 344 L C -1.339 175.595 176.870 0.107 0.000 0.971 344 L CA -0.432 54.309 54.840 -0.165 0.000 0.857 344 L CB 1.582 43.544 42.059 -0.161 0.000 1.226 344 L HN 0.309 nan 8.230 nan 0.000 0.408 345 L N 3.269 124.726 121.223 0.390 0.000 2.313 345 L HA 0.790 5.130 4.340 0.000 0.000 0.283 345 L C 0.059 177.022 176.870 0.154 0.000 1.013 345 L CA 0.083 55.149 54.840 0.378 0.000 0.816 345 L CB 1.977 44.305 42.059 0.447 0.000 1.236 345 L HN 0.658 nan 8.230 nan 0.000 0.419 346 T N 0.749 115.298 114.554 -0.010 0.000 2.770 346 T HA 0.609 4.959 4.350 0.000 0.000 0.297 346 T C 0.230 174.755 174.700 -0.292 0.000 0.997 346 T CA -0.216 61.749 62.100 -0.226 0.000 0.949 346 T CB 0.686 69.266 68.868 -0.479 0.000 0.941 346 T HN 0.768 nan 8.240 nan 0.000 0.457 347 T N 0.720 115.016 114.554 -0.430 0.000 2.910 347 T HA 0.515 4.865 4.350 0.000 0.000 0.279 347 T C -1.868 172.661 174.700 -0.284 0.000 0.989 347 T CA -2.099 59.740 62.100 -0.436 0.000 0.968 347 T CB 0.824 69.271 68.868 -0.701 0.000 1.135 347 T HN 0.172 nan 8.240 nan 0.000 0.562 348 P HA 0.014 nan 4.420 nan 0.000 0.221 348 P C 0.914 178.177 177.300 -0.062 0.000 1.145 348 P CA 1.093 64.167 63.100 -0.043 0.000 0.795 348 P CB 0.099 31.813 31.700 0.022 0.000 0.775 349 K N -2.163 118.139 120.400 -0.164 0.000 2.402 349 K HA 0.237 4.557 4.320 0.000 0.000 0.203 349 K C 0.219 176.852 176.600 0.054 0.000 1.077 349 K CA 0.197 56.452 56.287 -0.054 0.000 1.051 349 K CB 0.671 33.200 32.500 0.048 0.000 0.907 349 K HN 0.237 nan 8.250 nan 0.000 0.554 350 F N -2.270 117.649 119.950 -0.051 0.000 2.900 350 F HA 0.360 4.887 4.527 0.000 0.000 0.321 350 F C -1.454 174.363 175.800 0.028 0.000 1.160 350 F CA -1.147 56.858 58.000 0.008 0.000 0.890 350 F CB 0.922 39.894 39.000 -0.047 0.000 1.334 350 F HN -0.386 nan 8.300 nan 0.000 0.459 351 T N 1.900 116.709 114.554 0.424 0.000 2.807 351 T HA 0.650 5.001 4.350 0.000 0.000 0.279 351 T C -1.453 173.605 174.700 0.596 0.000 0.993 351 T CA -0.684 61.599 62.100 0.306 0.000 0.970 351 T CB 1.619 70.566 68.868 0.130 0.000 0.950 351 T HN 0.874 nan 8.240 nan 0.000 0.441 352 V N 2.412 122.665 119.914 0.565 0.000 2.656 352 V HA 0.923 5.043 4.120 0.000 0.000 0.307 352 V C -1.037 175.462 176.094 0.675 0.000 1.051 352 V CA -0.584 62.101 62.300 0.641 0.000 0.893 352 V CB 1.381 33.603 31.823 0.665 0.000 0.999 352 V HN 1.106 nan 8.190 nan 0.000 0.426 353 A N 6.030 129.246 122.820 0.660 0.000 2.413 353 A HA 1.051 5.371 4.320 0.000 0.000 0.307 353 A C -1.296 176.688 177.584 0.668 0.000 1.087 353 A CA -0.421 51.938 52.037 0.537 0.000 0.750 353 A CB 1.461 20.625 19.000 0.274 0.000 1.296 353 A HN 1.887 nan 8.150 nan 0.000 0.423 354 W N 0.341 121.743 121.300 0.170 0.000 3.146 354 W HA 0.618 5.278 4.660 0.000 0.000 0.319 354 W C -1.905 174.693 176.519 0.131 0.000 1.258 354 W CA -0.768 56.683 57.345 0.177 0.000 1.189 354 W CB 0.709 30.328 29.460 0.264 0.000 1.412 354 W HN 0.462 nan 8.180 nan 0.000 0.567 355 D N 2.077 122.608 120.400 0.219 0.000 2.325 355 D HA 0.059 4.699 4.640 0.000 0.000 0.251 355 D C -0.714 175.635 176.300 0.081 0.000 1.196 355 D CA 0.291 54.347 54.000 0.094 0.000 0.866 355 D CB 0.484 41.367 40.800 0.138 0.000 1.101 355 D HN 0.511 nan 8.370 nan 0.000 0.476 356 W N 4.445 125.638 121.300 -0.178 0.000 2.251 356 W HA 0.303 4.963 4.660 0.000 0.000 0.327 356 W C -0.431 176.100 176.519 0.019 0.000 1.361 356 W CA -0.265 57.018 57.345 -0.104 0.000 1.234 356 W CB 0.471 29.835 29.460 -0.159 0.000 1.212 356 W HN 0.175 nan 8.180 nan 0.000 0.557 357 V N 5.291 124.594 119.914 -1.019 0.000 2.925 357 V HA 0.656 4.776 4.120 0.000 0.000 0.311 357 V C -2.404 172.876 176.094 -1.357 0.000 1.104 357 V CA -2.891 58.823 62.300 -0.977 0.000 0.954 357 V CB 1.688 33.309 31.823 -0.337 0.000 1.022 357 V HN 0.566 nan 8.190 nan 0.000 0.427 358 P HA 0.140 nan 4.420 nan 0.000 0.269 358 P C 0.341 177.311 177.300 -0.551 0.000 1.209 358 P CA -0.056 62.669 63.100 -0.625 0.000 0.776 358 P CB 1.410 32.930 31.700 -0.299 0.000 0.876 359 K N 3.243 123.255 120.400 -0.646 0.000 2.001 359 K HA -0.193 4.127 4.320 0.000 0.000 0.214 359 K C 2.123 178.228 176.600 -0.826 0.000 1.050 359 K CA 1.592 57.115 56.287 -1.274 0.000 0.934 359 K CB -0.079 31.857 32.500 -0.940 0.000 0.718 359 K HN 0.321 nan 8.250 nan 0.000 0.443 360 R N -0.204 120.018 120.500 -0.463 0.000 2.081 360 R HA -0.082 4.258 4.340 0.000 0.000 0.235 360 R C -0.935 175.216 176.300 -0.249 0.000 1.131 360 R CA 1.386 57.303 56.100 -0.305 0.000 0.960 360 R CB -1.038 29.146 30.300 -0.194 0.000 0.856 360 R HN 0.402 nan 8.270 nan 0.000 0.436 361 P HA 0.174 nan 4.420 nan 0.000 0.257 361 P C 0.071 177.269 177.300 -0.169 0.000 1.325 361 P CA 0.781 63.784 63.100 -0.162 0.000 0.850 361 P CB 0.806 32.432 31.700 -0.123 0.000 1.324 362 S N -0.666 114.871 115.700 -0.272 0.000 2.691 362 S HA 0.111 4.581 4.470 0.000 0.000 0.241 362 S C 1.059 175.492 174.600 -0.278 0.000 1.077 362 S CA 0.096 58.148 58.200 -0.246 0.000 0.900 362 S CB -0.072 62.939 63.200 -0.316 0.000 0.805 362 S HN 0.073 nan 8.310 nan 0.000 0.529 363 V N -0.656 118.974 119.914 -0.473 0.000 3.109 363 V HA 0.809 4.929 4.120 0.000 0.000 0.317 363 V C -0.272 175.712 176.094 -0.183 0.000 1.074 363 V CA -1.020 61.037 62.300 -0.405 0.000 1.033 363 V CB 1.279 32.645 31.823 -0.761 0.000 1.111 363 V HN 0.363 nan 8.190 nan 0.000 0.458 364 c N 1.922 120.496 118.600 -0.043 0.000 3.006 364 c HA 0.611 5.181 4.570 0.000 0.000 0.359 364 c C 1.142 175.295 174.090 0.104 0.000 1.103 364 c CA 0.419 56.765 56.329 0.027 0.000 1.286 364 c CB 1.401 43.939 42.510 0.046 0.000 1.694 364 c HN 1.224 nan 8.230 nan 0.000 0.511 365 T N 1.290 115.895 114.554 0.085 0.000 3.169 365 T HA 0.300 4.650 4.350 0.000 0.000 0.250 365 T C 0.401 175.125 174.700 0.040 0.000 1.111 365 T CA 0.196 62.336 62.100 0.066 0.000 1.010 365 T CB -0.150 68.713 68.868 -0.009 0.000 0.984 365 T HN 0.543 nan 8.240 nan 0.000 0.537 366 M N 1.269 120.915 119.600 0.077 0.000 2.658 366 M HA 0.506 4.986 4.480 0.000 0.000 0.295 366 M C -1.058 175.372 176.300 0.217 0.000 1.248 366 M CA -0.389 54.989 55.300 0.130 0.000 0.843 366 M CB 2.229 34.904 32.600 0.126 0.000 1.749 366 M HN -0.045 nan 8.290 nan 0.000 0.464 367 T N 0.674 115.389 114.554 0.269 0.000 2.916 367 T HA 0.346 4.696 4.350 0.000 0.000 0.298 367 T C -0.539 174.263 174.700 0.170 0.000 1.031 367 T CA -0.814 61.423 62.100 0.227 0.000 0.993 367 T CB 2.386 71.334 68.868 0.134 0.000 1.045 367 T HN 0.577 nan 8.240 nan 0.000 0.454 368 K N 1.324 121.711 120.400 -0.022 0.000 2.451 368 K HA 0.103 4.423 4.320 0.000 0.000 0.280 368 K C -0.100 176.436 176.600 -0.107 0.000 1.020 368 K CA 0.005 55.984 56.287 -0.513 0.000 1.008 368 K CB 0.435 32.705 32.500 -0.384 0.000 0.917 368 K HN 0.725 nan 8.250 nan 0.000 0.478 369 W N 3.079 124.185 121.300 -0.324 0.000 3.412 369 W HA 0.196 4.856 4.660 0.000 0.000 0.236 369 W C -0.510 175.942 176.519 -0.113 0.000 1.030 369 W CA 0.443 57.716 57.345 -0.120 0.000 1.850 369 W CB 0.733 30.193 29.460 0.001 0.000 0.979 369 W HN 0.421 nan 8.180 nan 0.000 0.716 370 Q N 1.509 121.122 119.800 -0.311 0.000 2.375 370 Q HA 0.296 4.636 4.340 0.000 0.000 0.271 370 Q C -1.421 174.415 176.000 -0.273 0.000 1.074 370 Q CA -0.446 55.078 55.803 -0.466 0.000 0.808 370 Q CB 2.143 30.453 28.738 -0.713 0.000 1.327 370 Q HN 0.180 nan 8.270 nan 0.000 0.441 371 E N 1.348 121.419 120.200 -0.214 0.000 2.113 371 E HA 0.446 4.796 4.350 0.000 0.000 0.273 371 E C -0.940 175.598 176.600 -0.104 0.000 0.924 371 E CA -0.500 55.824 56.400 -0.127 0.000 0.764 371 E CB 1.779 31.425 29.700 -0.089 0.000 1.104 371 E HN 0.167 nan 8.360 nan 0.000 0.406 372 V N 4.009 123.888 119.914 -0.058 0.000 2.378 372 V HA 0.058 4.178 4.120 0.000 0.000 0.288 372 V C 0.232 176.345 176.094 0.032 0.000 1.016 372 V CA -0.622 61.662 62.300 -0.026 0.000 0.840 372 V CB 1.406 33.221 31.823 -0.014 0.000 0.994 372 V HN 0.640 nan 8.190 nan 0.000 0.431 373 D N 2.519 122.947 120.400 0.047 0.000 2.078 373 D HA -0.091 4.549 4.640 0.000 0.000 0.193 373 D C 0.728 177.127 176.300 0.164 0.000 0.990 373 D CA 1.547 55.625 54.000 0.130 0.000 0.827 373 D CB 0.294 41.157 40.800 0.105 0.000 0.975 373 D HN 0.704 nan 8.370 nan 0.000 0.451 374 E N -0.020 120.252 120.200 0.120 0.000 2.173 374 E HA 0.286 4.636 4.350 0.000 0.000 0.249 374 E C -0.710 175.959 176.600 0.116 0.000 0.923 374 E CA -0.397 56.078 56.400 0.125 0.000 0.754 374 E CB 1.255 31.018 29.700 0.105 0.000 1.177 374 E HN -0.011 nan 8.360 nan 0.000 0.430 375 M N 4.369 124.072 119.600 0.172 0.000 2.044 375 M HA 0.277 4.757 4.480 0.000 0.000 0.333 375 M C -1.579 174.880 176.300 0.265 0.000 1.004 375 M CA -0.408 55.033 55.300 0.235 0.000 0.954 375 M CB 0.414 33.207 32.600 0.322 0.000 1.468 375 M HN 0.369 nan 8.290 nan 0.000 0.414 376 L N 4.267 125.586 121.223 0.160 0.000 2.397 376 L HA 0.521 4.861 4.340 0.000 0.000 0.271 376 L C 0.359 177.233 176.870 0.008 0.000 1.148 376 L CA -0.410 54.505 54.840 0.125 0.000 0.825 376 L CB 0.656 42.752 42.059 0.061 0.000 1.117 376 L HN 0.632 nan 8.230 nan 0.000 0.456 377 R N 2.007 122.457 120.500 -0.084 0.000 2.686 377 R HA 0.663 5.003 4.340 0.000 0.000 0.286 377 R C -1.400 174.760 176.300 -0.234 0.000 0.969 377 R CA -0.306 55.490 56.100 -0.508 0.000 0.898 377 R CB 2.169 31.876 30.300 -0.989 0.000 1.183 377 R HN 0.839 nan 8.270 nan 0.000 0.456 378 S N 1.287 116.845 115.700 -0.236 0.000 2.541 378 S HA 0.315 4.785 4.470 0.000 0.000 0.271 378 S C -1.052 173.588 174.600 0.066 0.000 1.133 378 S CA -1.022 57.113 58.200 -0.108 0.000 0.876 378 S CB 2.115 65.177 63.200 -0.229 0.000 1.105 378 S HN 0.676 nan 8.310 nan 0.000 0.470 379 E N 0.661 120.926 120.200 0.109 0.000 2.231 379 E HA 0.524 4.874 4.350 0.000 0.000 0.277 379 E C -1.950 174.732 176.600 0.137 0.000 0.999 379 E CA -0.641 55.822 56.400 0.105 0.000 0.827 379 E CB 0.924 30.647 29.700 0.038 0.000 1.101 379 E HN 0.640 nan 8.360 nan 0.000 0.393 380 Y N 2.158 122.409 120.300 -0.081 0.000 2.299 380 Y HA 0.307 4.857 4.550 0.000 0.000 0.318 380 Y C 0.074 175.941 175.900 -0.056 0.000 1.205 380 Y CA -0.215 57.850 58.100 -0.059 0.000 1.106 380 Y CB 1.537 39.977 38.460 -0.033 0.000 1.246 380 Y HN 0.706 nan 8.280 nan 0.000 0.415 381 G N 3.176 111.835 108.800 -0.236 0.000 2.356 381 G HA2 0.088 4.048 3.960 0.000 0.000 0.296 381 G HA3 0.088 4.048 3.960 0.000 0.000 0.296 381 G C 1.069 175.888 174.900 -0.136 0.000 1.022 381 G CA 1.231 46.185 45.100 -0.243 0.000 0.961 381 G HN 2.183 nan 8.290 nan 0.000 0.510 382 G N -2.414 106.315 108.800 -0.117 0.000 2.132 382 G HA2 0.221 4.181 3.960 0.000 0.000 0.234 382 G HA3 0.221 4.181 3.960 0.000 0.000 0.234 382 G C 0.487 175.307 174.900 -0.133 0.000 0.989 382 G CA 1.203 46.233 45.100 -0.117 0.000 0.676 382 G HN 2.632 nan 8.290 nan 0.000 0.522 383 S N -1.330 114.284 115.700 -0.142 0.000 2.596 383 S HA 0.819 5.289 4.470 0.000 0.000 0.270 383 S C -0.899 173.616 174.600 -0.141 0.000 1.155 383 S CA -1.144 56.980 58.200 -0.128 0.000 0.827 383 S CB 1.947 65.159 63.200 0.019 0.000 1.130 383 S HN 0.602 nan 8.310 nan 0.000 0.467 384 F N 0.790 120.735 119.950 -0.009 0.000 2.397 384 F HA 0.739 5.266 4.527 0.000 0.000 0.331 384 F C 0.682 176.425 175.800 -0.095 0.000 1.090 384 F CA -0.758 57.141 58.000 -0.168 0.000 1.065 384 F CB 1.411 40.180 39.000 -0.386 0.000 1.184 384 F HN 0.481 nan 8.300 nan 0.000 0.499 385 R N 2.197 122.714 120.500 0.028 0.000 2.343 385 R HA 0.459 4.799 4.340 0.000 0.000 0.320 385 R C -1.719 174.498 176.300 -0.138 0.000 0.956 385 R CA -0.461 55.676 56.100 0.062 0.000 0.836 385 R CB 0.508 30.854 30.300 0.076 0.000 1.151 385 R HN 0.344 nan 8.270 nan 0.000 0.450 386 F N 1.853 121.858 119.950 0.092 0.000 2.347 386 F HA 0.368 4.895 4.527 0.000 0.000 0.366 386 F C 0.247 176.147 175.800 0.166 0.000 1.107 386 F CA -0.504 57.520 58.000 0.040 0.000 1.058 386 F CB 1.499 40.488 39.000 -0.018 0.000 1.236 386 F HN 0.401 nan 8.300 nan 0.000 0.456 387 S N 1.118 116.973 115.700 0.259 0.000 2.472 387 S HA 0.677 5.148 4.470 0.000 0.000 0.303 387 S C -0.426 174.307 174.600 0.222 0.000 1.099 387 S CA -0.803 57.561 58.200 0.275 0.000 1.077 387 S CB 1.827 65.193 63.200 0.277 0.000 1.031 387 S HN 0.441 nan 8.310 nan 0.000 0.487 388 S N 1.310 117.094 115.700 0.140 0.000 2.640 388 S HA 0.244 4.714 4.470 0.000 0.000 0.320 388 S C 0.530 175.014 174.600 -0.194 0.000 1.097 388 S CA -0.687 57.517 58.200 0.005 0.000 1.092 388 S CB 0.993 64.178 63.200 -0.024 0.000 0.988 388 S HN 0.837 nan 8.310 nan 0.000 0.470 389 D N 4.464 124.826 120.400 -0.062 0.000 2.144 389 D HA -0.113 4.527 4.640 0.000 0.000 0.199 389 D C 1.811 177.960 176.300 -0.251 0.000 0.984 389 D CA 1.281 55.211 54.000 -0.116 0.000 0.834 389 D CB 0.159 40.971 40.800 0.019 0.000 0.955 389 D HN 0.713 nan 8.370 nan 0.000 0.465 390 A N 1.258 123.969 122.820 -0.181 0.000 1.877 390 A HA -0.136 4.184 4.320 0.000 0.000 0.216 390 A C 2.230 179.672 177.584 -0.236 0.000 1.186 390 A CA 1.566 53.499 52.037 -0.173 0.000 0.620 390 A CB -0.602 18.325 19.000 -0.122 0.000 0.822 390 A HN 0.503 nan 8.150 nan 0.000 0.443 391 I N -4.913 115.482 120.570 -0.293 0.000 3.914 391 I HA 0.302 4.472 4.170 0.000 0.000 0.333 391 I C 0.085 175.932 176.117 -0.450 0.000 1.449 391 I CA 0.201 61.311 61.300 -0.315 0.000 1.135 391 I CB -0.034 37.791 38.000 -0.292 0.000 1.073 391 I HN 0.021 nan 8.210 nan 0.000 0.401 392 S N 1.250 116.518 115.700 -0.720 0.000 3.477 392 S HA -0.160 4.310 4.470 0.000 0.000 0.371 392 S C 0.237 174.255 174.600 -0.970 0.000 0.965 392 S CA 1.164 58.598 58.200 -1.276 0.000 1.239 392 S CB -1.810 60.977 63.200 -0.688 0.000 0.918 392 S HN 0.794 nan 8.310 nan 0.000 0.498 393 T N 1.433 115.517 114.554 -0.782 0.000 2.893 393 T HA 0.602 4.952 4.350 0.000 0.000 0.293 393 T C -0.179 174.360 174.700 -0.268 0.000 1.027 393 T CA -0.563 61.236 62.100 -0.501 0.000 0.988 393 T CB 2.134 70.651 68.868 -0.584 0.000 1.043 393 T HN 0.114 nan 8.240 nan 0.000 0.461 394 T N 2.957 117.322 114.554 -0.316 0.000 2.890 394 T HA 0.575 4.926 4.350 0.000 0.000 0.295 394 T C -0.896 173.638 174.700 -0.275 0.000 0.993 394 T CA -0.449 61.598 62.100 -0.089 0.000 0.979 394 T CB 0.157 69.082 68.868 0.096 0.000 0.967 394 T HN 0.328 nan 8.240 nan 0.000 0.441 395 F N 1.471 121.489 119.950 0.113 0.000 2.403 395 F HA 0.642 5.169 4.527 0.000 0.000 0.326 395 F C 1.082 177.043 175.800 0.267 0.000 1.081 395 F CA -0.741 57.352 58.000 0.154 0.000 1.041 395 F CB 1.485 40.553 39.000 0.113 0.000 1.234 395 F HN 0.285 nan 8.300 nan 0.000 0.503 396 T N 0.426 115.265 114.554 0.475 0.000 2.848 396 T HA 0.618 4.968 4.350 0.000 0.000 0.285 396 T C -0.392 174.530 174.700 0.370 0.000 0.995 396 T CA -0.830 61.498 62.100 0.381 0.000 0.970 396 T CB 1.584 70.627 68.868 0.293 0.000 0.976 396 T HN 0.800 nan 8.240 nan 0.000 0.441 397 T N 0.461 115.231 114.554 0.360 0.000 2.841 397 T HA 0.569 4.920 4.350 0.000 0.000 0.296 397 T C -0.635 174.217 174.700 0.255 0.000 1.166 397 T CA -1.014 61.284 62.100 0.330 0.000 1.007 397 T CB 1.314 70.431 68.868 0.415 0.000 1.253 397 T HN 0.298 nan 8.240 nan 0.000 0.511 398 N N 0.254 119.097 118.700 0.239 0.000 2.347 398 N HA 0.333 5.073 4.740 0.000 0.000 0.253 398 N C 1.263 176.861 175.510 0.147 0.000 1.274 398 N CA -0.611 52.528 53.050 0.149 0.000 0.941 398 N CB 0.497 39.079 38.487 0.158 0.000 1.200 398 N HN 0.601 nan 8.380 nan 0.000 0.514 399 L N -0.028 121.174 121.223 -0.036 0.000 2.313 399 L HA 0.017 4.357 4.340 0.000 0.000 0.214 399 L C 0.666 177.705 176.870 0.282 0.000 1.119 399 L CA 0.830 55.561 54.840 -0.182 0.000 0.809 399 L CB -0.246 41.596 42.059 -0.362 0.000 0.933 399 L HN 0.330 nan 8.230 nan 0.000 0.449 400 T N 0.989 115.705 114.554 0.270 0.000 2.780 400 T HA 0.130 4.480 4.350 0.000 0.000 0.294 400 T C 0.267 175.184 174.700 0.362 0.000 0.949 400 T CA -0.388 61.883 62.100 0.285 0.000 1.074 400 T CB 0.799 69.766 68.868 0.165 0.000 0.910 400 T HN 0.129 nan 8.240 nan 0.000 0.501 401 E N 1.567 121.926 120.200 0.264 0.000 2.458 401 E HA -0.028 4.322 4.350 0.000 0.000 0.264 401 E C -0.792 175.885 176.600 0.128 0.000 1.097 401 E CA 0.226 56.641 56.400 0.026 0.000 0.973 401 E CB 0.417 30.049 29.700 -0.115 0.000 0.963 401 E HN 0.544 nan 8.360 nan 0.000 0.451 402 Y N 2.288 122.586 120.300 -0.003 0.000 2.320 402 Y HA 0.258 4.808 4.550 0.000 0.000 0.334 402 Y C -2.204 173.681 175.900 -0.026 0.000 1.055 402 Y CA -2.816 55.297 58.100 0.021 0.000 1.143 402 Y CB 1.036 39.522 38.460 0.043 0.000 1.193 402 Y HN 0.257 nan 8.280 nan 0.000 0.477 403 P HA 0.016 nan 4.420 nan 0.000 0.269 403 P C 0.459 177.554 177.300 -0.342 0.000 1.263 403 P CA -0.021 62.869 63.100 -0.350 0.000 0.813 403 P CB 0.741 32.230 31.700 -0.353 0.000 0.868 404 L N 4.115 125.202 121.223 -0.228 0.000 2.129 404 L HA -0.223 4.118 4.340 0.000 0.000 0.212 404 L C 2.046 178.802 176.870 -0.190 0.000 1.087 404 L CA 2.261 56.954 54.840 -0.245 0.000 0.757 404 L CB -1.181 40.577 42.059 -0.501 0.000 0.896 404 L HN 0.344 nan 8.230 nan 0.000 0.434 405 S N -1.652 113.935 115.700 -0.188 0.000 2.515 405 S HA -0.180 4.290 4.470 0.000 0.000 0.231 405 S C 2.097 176.623 174.600 -0.124 0.000 0.987 405 S CA 0.630 58.745 58.200 -0.142 0.000 0.936 405 S CB -0.567 62.557 63.200 -0.125 0.000 0.766 405 S HN 0.542 nan 8.310 nan 0.000 0.528 406 R N 0.950 121.347 120.500 -0.171 0.000 2.240 406 R HA 0.171 4.511 4.340 0.000 0.000 0.203 406 R C -0.306 175.988 176.300 -0.011 0.000 1.011 406 R CA 0.189 56.202 56.100 -0.145 0.000 1.007 406 R CB -0.062 30.034 30.300 -0.340 0.000 0.911 406 R HN 0.321 nan 8.270 nan 0.000 0.468 407 V N 3.400 123.338 119.914 0.039 0.000 2.425 407 V HA -0.064 4.056 4.120 0.000 0.000 0.276 407 V C 0.006 176.107 176.094 0.011 0.000 1.017 407 V CA -0.084 62.257 62.300 0.069 0.000 1.062 407 V CB 0.623 32.467 31.823 0.034 0.000 0.997 407 V HN 0.195 nan 8.190 nan 0.000 0.476 408 D N 5.864 126.278 120.400 0.023 0.000 2.479 408 D HA -0.029 4.611 4.640 0.000 0.000 0.257 408 D C 0.659 176.989 176.300 0.049 0.000 1.230 408 D CA 0.284 54.310 54.000 0.043 0.000 0.912 408 D CB 0.090 40.930 40.800 0.066 0.000 1.130 408 D HN 0.570 nan 8.370 nan 0.000 0.515 409 L N 3.060 124.302 121.223 0.031 0.000 3.790 409 L HA -0.227 4.113 4.340 0.000 0.000 0.602 409 L C 1.010 177.871 176.870 -0.016 0.000 1.172 409 L CA 0.658 55.500 54.840 0.004 0.000 0.901 409 L CB -0.980 41.117 42.059 0.065 0.000 1.342 409 L HN 0.634 nan 8.230 nan 0.000 0.820 410 G N -0.493 108.275 108.800 -0.054 0.000 4.144 410 G HA2 0.210 4.170 3.960 0.000 0.000 0.297 410 G HA3 0.210 4.170 3.960 0.000 0.000 0.297 410 G C 0.633 175.468 174.900 -0.109 0.000 1.090 410 G CA -0.180 44.875 45.100 -0.076 0.000 0.870 410 G HN 0.494 nan 8.290 nan 0.000 0.532 411 D N 0.373 120.714 120.400 -0.098 0.000 2.411 411 D HA -0.110 4.530 4.640 0.000 0.000 0.226 411 D C 2.353 178.606 176.300 -0.078 0.000 0.988 411 D CA 1.031 54.970 54.000 -0.101 0.000 0.938 411 D CB 0.049 40.786 40.800 -0.106 0.000 0.883 411 D HN 0.559 nan 8.370 nan 0.000 0.525 412 c N -1.558 117.008 118.600 -0.056 0.000 2.674 412 c HA 0.264 4.834 4.570 0.000 0.000 0.276 412 c C 2.584 176.681 174.090 0.012 0.000 1.300 412 c CA -0.514 55.820 56.329 0.007 0.000 1.732 412 c CB -0.935 41.615 42.510 0.067 0.000 2.076 412 c HN 0.138 nan 8.230 nan 0.000 0.548 413 I N 2.904 123.384 120.570 -0.151 0.000 2.076 413 I HA -0.037 4.133 4.170 0.000 0.000 0.237 413 I C 3.041 179.041 176.117 -0.195 0.000 1.059 413 I CA 2.078 63.111 61.300 -0.444 0.000 1.317 413 I CB -1.232 36.346 38.000 -0.703 0.000 1.037 413 I HN 0.463 nan 8.210 nan 0.000 0.398 414 G N 1.139 109.830 108.800 -0.183 0.000 2.476 414 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 414 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 414 G C 1.686 176.614 174.900 0.045 0.000 1.164 414 G CA 0.987 46.052 45.100 -0.058 0.000 0.768 414 G HN 0.356 nan 8.290 nan 0.000 0.560 415 K N 0.447 120.863 120.400 0.026 0.000 1.969 415 K HA -0.104 4.216 4.320 0.000 0.000 0.216 415 K C 2.224 178.892 176.600 0.113 0.000 1.048 415 K CA 1.514 57.834 56.287 0.056 0.000 0.948 415 K CB -0.367 32.157 32.500 0.040 0.000 0.726 415 K HN 0.146 nan 8.250 nan 0.000 0.442 416 D N 0.671 121.173 120.400 0.171 0.000 2.133 416 D HA -0.198 4.442 4.640 0.000 0.000 0.195 416 D C 1.907 178.371 176.300 0.273 0.000 0.997 416 D CA 1.605 55.750 54.000 0.242 0.000 0.840 416 D CB -0.213 40.816 40.800 0.382 0.000 0.947 416 D HN 0.311 nan 8.370 nan 0.000 0.452 417 A N 0.976 124.014 122.820 0.364 0.000 1.898 417 A HA -0.175 4.145 4.320 0.000 0.000 0.216 417 A C 2.224 179.904 177.584 0.161 0.000 1.181 417 A CA 1.324 53.550 52.037 0.315 0.000 0.620 417 A CB -0.459 18.762 19.000 0.368 0.000 0.819 417 A HN 0.082 nan 8.150 nan 0.000 0.442 418 R N -0.276 120.305 120.500 0.134 0.000 2.073 418 R HA -0.183 4.157 4.340 0.000 0.000 0.234 418 R C 1.668 178.009 176.300 0.068 0.000 1.134 418 R CA 2.014 58.160 56.100 0.077 0.000 0.952 418 R CB -0.440 29.899 30.300 0.065 0.000 0.850 418 R HN 0.526 nan 8.270 nan 0.000 0.433 419 D N -0.026 120.422 120.400 0.080 0.000 2.106 419 D HA -0.187 4.453 4.640 0.000 0.000 0.191 419 D C 1.737 178.077 176.300 0.066 0.000 0.997 419 D CA 1.960 56.001 54.000 0.069 0.000 0.834 419 D CB -0.207 40.635 40.800 0.071 0.000 0.956 419 D HN 0.378 nan 8.370 nan 0.000 0.448 420 A N -0.008 122.855 122.820 0.073 0.000 1.898 420 A HA -0.141 4.179 4.320 0.000 0.000 0.216 420 A C 2.173 179.793 177.584 0.059 0.000 1.181 420 A CA 1.357 53.427 52.037 0.055 0.000 0.620 420 A CB -0.646 18.378 19.000 0.041 0.000 0.819 420 A HN 0.156 nan 8.150 nan 0.000 0.442 421 M N -0.204 119.431 119.600 0.057 0.000 2.080 421 M HA -0.202 4.278 4.480 0.000 0.000 0.260 421 M C 1.407 177.749 176.300 0.071 0.000 1.068 421 M CA 2.064 57.387 55.300 0.038 0.000 1.109 421 M CB -0.299 32.298 32.600 -0.005 0.000 1.342 421 M HN 0.410 nan 8.290 nan 0.000 0.405 422 D N -0.928 119.516 120.400 0.073 0.000 2.117 422 D HA -0.169 4.471 4.640 0.000 0.000 0.198 422 D C 1.923 178.318 176.300 0.158 0.000 0.982 422 D CA 1.105 55.179 54.000 0.123 0.000 0.828 422 D CB -0.517 40.334 40.800 0.086 0.000 0.967 422 D HN 0.398 nan 8.370 nan 0.000 0.464 423 R N 0.645 121.208 120.500 0.104 0.000 2.159 423 R HA -0.093 4.247 4.340 0.000 0.000 0.237 423 R C 2.198 178.554 176.300 0.094 0.000 1.131 423 R CA 0.888 57.038 56.100 0.084 0.000 0.982 423 R CB -0.130 30.203 30.300 0.056 0.000 0.868 423 R HN 0.173 nan 8.270 nan 0.000 0.453 424 I N -0.532 120.113 120.570 0.124 0.000 2.494 424 I HA -0.138 4.032 4.170 0.000 0.000 0.250 424 I C 1.871 178.133 176.117 0.241 0.000 1.112 424 I CA 0.284 61.672 61.300 0.146 0.000 1.438 424 I CB -0.255 37.828 38.000 0.140 0.000 1.111 424 I HN 0.113 nan 8.210 nan 0.000 0.431 425 F N 2.242 122.255 119.950 0.106 0.000 2.065 425 F HA -0.304 4.223 4.527 0.000 0.000 0.298 425 F C 2.452 178.334 175.800 0.136 0.000 1.112 425 F CA 1.537 59.624 58.000 0.145 0.000 1.212 425 F CB -0.627 38.404 39.000 0.051 0.000 0.975 425 F HN 0.032 nan 8.300 nan 0.000 0.476 426 A N 0.727 123.591 122.820 0.073 0.000 1.841 426 A HA -0.280 4.040 4.320 0.000 0.000 0.216 426 A C 2.399 179.931 177.584 -0.086 0.000 1.199 426 A CA 2.099 54.102 52.037 -0.058 0.000 0.621 426 A CB -1.200 17.822 19.000 0.038 0.000 0.835 426 A HN 0.482 nan 8.150 nan 0.000 0.445 427 R N -0.754 119.731 120.500 -0.026 0.000 2.261 427 R HA -0.162 4.178 4.340 0.000 0.000 0.236 427 R C 1.954 178.192 176.300 -0.103 0.000 1.141 427 R CA 2.028 58.099 56.100 -0.048 0.000 1.001 427 R CB -0.111 30.178 30.300 -0.019 0.000 0.866 427 R HN 0.603 nan 8.270 nan 0.000 0.468 428 R N -2.630 117.788 120.500 -0.137 0.000 2.676 428 R HA 0.050 4.390 4.340 0.000 0.000 0.241 428 R C 0.277 176.278 176.300 -0.498 0.000 0.964 428 R CA -0.027 55.881 56.100 -0.319 0.000 1.054 428 R CB 0.389 30.442 30.300 -0.412 0.000 1.603 428 R HN 0.199 nan 8.270 nan 0.000 0.577 429 Y N 0.716 120.857 120.300 -0.265 0.000 2.423 429 Y HA 0.162 4.712 4.550 0.000 0.000 0.257 429 Y C 1.737 177.328 175.900 -0.515 0.000 1.087 429 Y CA 0.070 58.011 58.100 -0.265 0.000 1.258 429 Y CB 0.268 38.651 38.460 -0.128 0.000 1.237 429 Y HN 0.122 nan 8.280 nan 0.000 0.517 430 N N 1.653 119.891 118.700 -0.771 0.000 2.247 430 N HA -0.215 4.525 4.740 0.000 0.000 0.189 430 N C 1.340 176.701 175.510 -0.248 0.000 1.009 430 N CA 1.777 54.385 53.050 -0.738 0.000 0.872 430 N CB -0.150 38.047 38.487 -0.483 0.000 0.980 430 N HN 0.324 nan 8.380 nan 0.000 0.436 431 A N -1.283 121.445 122.820 -0.155 0.000 2.348 431 A HA 0.262 4.582 4.320 0.000 0.000 0.224 431 A C 1.261 178.835 177.584 -0.018 0.000 1.227 431 A CA 0.432 52.429 52.037 -0.067 0.000 0.885 431 A CB 0.261 19.219 19.000 -0.069 0.000 0.933 431 A HN 0.416 nan 8.150 nan 0.000 0.506 432 T N -1.317 113.266 114.554 0.049 0.000 3.046 432 T HA 0.268 4.618 4.350 0.000 0.000 0.270 432 T C 0.243 174.890 174.700 -0.088 0.000 0.920 432 T CA -0.008 62.115 62.100 0.039 0.000 0.874 432 T CB 0.136 69.078 68.868 0.123 0.000 1.214 432 T HN 0.551 nan 8.240 nan 0.000 0.536 433 H N -0.117 119.036 119.070 0.138 0.000 2.941 433 H HA 0.652 5.208 4.556 0.000 0.000 0.344 433 H C -1.439 174.046 175.328 0.261 0.000 1.235 433 H CA -0.886 55.282 56.048 0.199 0.000 1.149 433 H CB 1.923 31.851 29.762 0.277 0.000 1.885 433 H HN -0.045 nan 8.280 nan 0.000 0.558 434 I N 0.736 121.515 120.570 0.349 0.000 2.647 434 I HA 0.186 4.356 4.170 0.000 0.000 0.295 434 I C -0.204 175.987 176.117 0.124 0.000 1.078 434 I CA -0.708 60.758 61.300 0.277 0.000 1.048 434 I CB 1.898 39.983 38.000 0.142 0.000 1.239 434 I HN 0.211 nan 8.210 nan 0.000 0.421 435 K N 3.086 123.441 120.400 -0.075 0.000 2.350 435 K HA 0.419 4.739 4.320 0.000 0.000 0.279 435 K C -0.812 175.715 176.600 -0.121 0.000 1.027 435 K CA -0.344 55.799 56.287 -0.240 0.000 0.969 435 K CB 0.925 33.152 32.500 -0.455 0.000 0.954 435 K HN 0.319 nan 8.250 nan 0.000 0.474 436 V N 3.239 123.086 119.914 -0.113 0.000 2.220 436 V HA 0.339 4.459 4.120 0.000 0.000 0.265 436 V C 0.540 176.594 176.094 -0.066 0.000 1.078 436 V CA -0.019 62.245 62.300 -0.061 0.000 0.872 436 V CB -0.219 31.586 31.823 -0.030 0.000 1.121 436 V HN 1.125 nan 8.190 nan 0.000 0.460 437 G N 3.750 112.511 108.800 -0.064 0.000 2.582 437 G HA2 -0.069 3.891 3.960 0.000 0.000 0.222 437 G HA3 -0.069 3.891 3.960 0.000 0.000 0.222 437 G C -0.546 174.308 174.900 -0.076 0.000 1.311 437 G CA -0.196 44.874 45.100 -0.050 0.000 0.915 437 G HN 0.837 nan 8.290 nan 0.000 0.528 438 Q N 0.088 119.857 119.800 -0.050 0.000 2.230 438 Q HA 0.646 4.986 4.340 0.000 0.000 0.248 438 Q C -2.668 173.286 176.000 -0.078 0.000 0.915 438 Q CA -1.865 53.906 55.803 -0.053 0.000 0.900 438 Q CB 0.453 29.184 28.738 -0.012 0.000 1.229 438 Q HN 0.355 nan 8.270 nan 0.000 0.439 439 P HA 0.034 nan 4.420 nan 0.000 0.266 439 P C -0.853 176.293 177.300 -0.257 0.000 1.195 439 P CA 0.376 63.350 63.100 -0.211 0.000 0.768 439 P CB 0.436 32.008 31.700 -0.212 0.000 0.838 440 Q N 1.386 120.997 119.800 -0.315 0.000 2.297 440 Q HA 0.540 4.880 4.340 0.000 0.000 0.268 440 Q C -1.073 174.520 176.000 -0.679 0.000 1.045 440 Q CA -0.571 55.040 55.803 -0.319 0.000 0.861 440 Q CB 1.409 30.093 28.738 -0.091 0.000 1.344 440 Q HN 0.400 nan 8.270 nan 0.000 0.452 441 Y N 0.330 120.401 120.300 -0.381 0.000 2.391 441 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 441 Y C -1.175 174.449 175.900 -0.460 0.000 0.965 441 Y CA -0.723 57.211 58.100 -0.277 0.000 1.067 441 Y CB 1.280 39.668 38.460 -0.119 0.000 1.199 441 Y HN 0.473 nan 8.280 nan 0.000 0.450 442 Y N 0.497 120.885 120.300 0.147 0.000 2.477 442 Y HA 0.411 4.961 4.550 0.000 0.000 0.347 442 Y C -0.504 175.422 175.900 0.043 0.000 0.981 442 Y CA -1.356 56.825 58.100 0.135 0.000 1.033 442 Y CB 2.142 40.664 38.460 0.103 0.000 1.245 442 Y HN 0.434 nan 8.280 nan 0.000 0.455 443 Q N 2.291 122.220 119.800 0.215 0.000 2.322 443 Q HA 0.700 5.040 4.340 0.000 0.000 0.256 443 Q C -0.945 175.146 176.000 0.152 0.000 0.960 443 Q CA -0.319 55.502 55.803 0.030 0.000 0.934 443 Q CB 0.990 29.644 28.738 -0.140 0.000 1.200 443 Q HN 0.755 nan 8.270 nan 0.000 0.435 444 A N 4.538 127.470 122.820 0.187 0.000 2.279 444 A HA 0.529 4.849 4.320 0.000 0.000 0.303 444 A C -0.383 177.414 177.584 0.355 0.000 1.108 444 A CA -0.810 51.423 52.037 0.327 0.000 0.830 444 A CB 0.515 19.778 19.000 0.440 0.000 1.106 444 A HN 0.870 nan 8.150 nan 0.000 0.493 445 N N -0.058 118.874 118.700 0.387 0.000 2.454 445 N HA 0.344 5.084 4.740 0.000 0.000 0.254 445 N C 1.067 176.834 175.510 0.427 0.000 1.228 445 N CA 1.634 54.857 53.050 0.289 0.000 0.900 445 N CB 1.036 39.670 38.487 0.245 0.000 1.089 445 N HN 1.285 nan 8.380 nan 0.000 0.449 446 G N 0.156 109.041 108.800 0.143 0.000 2.213 446 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 446 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 446 G C 0.577 175.372 174.900 -0.175 0.000 0.992 446 G CA 0.219 45.392 45.100 0.122 0.000 0.632 446 G HN 1.294 nan 8.290 nan 0.000 0.511 447 G N -0.980 107.756 108.800 -0.107 0.000 2.204 447 G HA2 -0.032 3.928 3.960 0.000 0.000 0.244 447 G HA3 -0.032 3.928 3.960 0.000 0.000 0.244 447 G C -0.021 174.623 174.900 -0.426 0.000 1.062 447 G CA 0.258 45.191 45.100 -0.278 0.000 0.798 447 G HN 1.256 nan 8.290 nan 0.000 0.496 448 F N -0.710 119.283 119.950 0.071 0.000 2.427 448 F HA 0.657 5.184 4.527 0.000 0.000 0.346 448 F C 0.375 176.170 175.800 -0.010 0.000 1.120 448 F CA -1.331 56.703 58.000 0.057 0.000 1.033 448 F CB 1.785 40.854 39.000 0.115 0.000 1.126 448 F HN 0.080 nan 8.300 nan 0.000 0.462 449 L N 5.467 126.789 121.223 0.166 0.000 2.264 449 L HA 0.528 4.868 4.340 0.000 0.000 0.289 449 L C -0.662 176.309 176.870 0.169 0.000 1.044 449 L CA -0.252 54.648 54.840 0.101 0.000 0.807 449 L CB 0.255 42.337 42.059 0.037 0.000 1.192 449 L HN 0.443 nan 8.230 nan 0.000 0.425 450 I N 5.393 125.989 120.570 0.043 0.000 2.339 450 I HA 0.488 4.658 4.170 0.000 0.000 0.290 450 I C 0.186 176.309 176.117 0.011 0.000 0.994 450 I CA -0.614 60.650 61.300 -0.059 0.000 1.191 450 I CB 1.597 39.334 38.000 -0.439 0.000 1.343 450 I HN 0.744 nan 8.210 nan 0.000 0.458 451 A N 6.825 129.690 122.820 0.075 0.000 2.276 451 A HA 0.518 4.838 4.320 0.000 0.000 0.300 451 A C -1.293 176.263 177.584 -0.047 0.000 1.235 451 A CA -0.136 51.819 52.037 -0.137 0.000 0.867 451 A CB 0.280 19.328 19.000 0.081 0.000 1.137 451 A HN 0.608 nan 8.150 nan 0.000 0.527 452 Y N 1.582 121.708 120.300 -0.289 0.000 2.391 452 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 452 Y C -0.384 175.444 175.900 -0.119 0.000 0.965 452 Y CA -0.907 57.130 58.100 -0.105 0.000 1.067 452 Y CB 2.250 40.771 38.460 0.102 0.000 1.199 452 Y HN 0.650 nan 8.280 nan 0.000 0.450 453 Q N 8.126 127.534 119.800 -0.654 0.000 2.454 453 Q HA 0.516 4.857 4.340 0.000 0.000 0.255 453 Q C -2.932 172.615 176.000 -0.756 0.000 1.034 453 Q CA -2.555 52.908 55.803 -0.566 0.000 0.736 453 Q CB 1.509 30.021 28.738 -0.377 0.000 1.210 453 Q HN 0.329 nan 8.270 nan 0.000 0.500 454 P HA 0.108 nan 4.420 nan 0.000 0.268 454 P C -0.802 176.330 177.300 -0.280 0.000 1.208 454 P CA 0.167 63.012 63.100 -0.426 0.000 0.777 454 P CB 0.705 32.300 31.700 -0.175 0.000 0.875 455 L N 1.193 122.311 121.223 -0.175 0.000 2.251 455 L HA 0.751 5.091 4.340 0.000 0.000 0.244 455 L C -1.021 175.891 176.870 0.072 0.000 1.095 455 L CA -1.134 53.663 54.840 -0.071 0.000 0.910 455 L CB 1.543 43.493 42.059 -0.181 0.000 1.516 455 L HN 0.166 nan 8.230 nan 0.000 0.429 456 L N 0.447 121.797 121.223 0.212 0.000 2.787 456 L HA 0.317 4.657 4.340 0.000 0.000 0.260 456 L C -0.476 176.477 176.870 0.138 0.000 0.921 456 L CA -0.290 54.662 54.840 0.188 0.000 0.984 456 L CB 1.884 43.995 42.059 0.088 0.000 1.519 456 L HN 0.691 nan 8.230 nan 0.000 0.452 457 S N 2.916 118.590 115.700 -0.044 0.000 2.579 457 S HA 0.277 4.747 4.470 0.000 0.000 0.275 457 S C 0.819 175.306 174.600 -0.188 0.000 1.345 457 S CA -0.234 57.682 58.200 -0.473 0.000 1.031 457 S CB 0.558 63.530 63.200 -0.380 0.000 0.892 457 S HN 0.692 nan 8.310 nan 0.000 0.529 458 N N 1.823 120.410 118.700 -0.188 0.000 2.223 458 N HA -0.093 4.647 4.740 0.000 0.000 0.185 458 N C 1.579 177.054 175.510 -0.057 0.000 1.016 458 N CA 1.413 54.417 53.050 -0.076 0.000 0.863 458 N CB -1.198 37.255 38.487 -0.058 0.000 0.983 458 N HN 0.768 nan 8.380 nan 0.000 0.429 459 T N 1.906 116.415 114.554 -0.075 0.000 2.795 459 T HA -0.193 4.157 4.350 0.000 0.000 0.266 459 T C 1.879 176.566 174.700 -0.021 0.000 1.056 459 T CA 0.970 63.045 62.100 -0.041 0.000 1.141 459 T CB -0.254 68.591 68.868 -0.038 0.000 0.840 459 T HN 0.165 nan 8.240 nan 0.000 0.493 460 L N 0.868 122.080 121.223 -0.018 0.000 2.007 460 L HA 0.344 4.684 4.340 0.000 0.000 0.205 460 L C 1.535 178.405 176.870 0.001 0.000 1.073 460 L CA 1.270 56.109 54.840 -0.002 0.000 0.744 460 L CB -1.229 40.835 42.059 0.007 0.000 0.898 460 L HN 0.239 nan 8.230 nan 0.000 0.435 492 V N 2.614 122.527 119.914 -0.002 0.000 2.509 492 V HA 0.725 4.845 4.120 0.000 0.000 0.284 492 V C 0.299 176.410 176.094 0.028 0.000 1.047 492 V CA -0.037 62.267 62.300 0.007 0.000 0.952 492 V CB 0.868 32.698 31.823 0.011 0.000 0.988 492 V HN 1.069 nan 8.190 nan 0.000 0.469 493 E N 4.058 124.282 120.200 0.039 0.000 2.449 493 E HA 0.634 4.984 4.350 0.000 0.000 0.278 493 E C -1.183 175.416 176.600 -0.002 0.000 0.992 493 E CA -1.267 55.148 56.400 0.026 0.000 0.807 493 E CB 2.105 31.827 29.700 0.037 0.000 1.350 493 E HN 0.405 nan 8.360 nan 0.000 0.462 494 R N 0.926 121.386 120.500 -0.067 0.000 2.346 494 R HA 0.449 4.789 4.340 0.000 0.000 0.311 494 R C -0.364 175.868 176.300 -0.113 0.000 0.983 494 R CA -0.656 55.364 56.100 -0.133 0.000 0.880 494 R CB 1.070 31.201 30.300 -0.282 0.000 1.100 494 R HN 0.468 nan 8.270 nan 0.000 0.453 495 I N 4.112 124.612 120.570 -0.118 0.000 2.441 495 I HA 0.110 4.280 4.170 0.000 0.000 0.287 495 I C 0.247 176.270 176.117 -0.157 0.000 1.049 495 I CA -0.083 61.132 61.300 -0.142 0.000 1.381 495 I CB 0.632 38.531 38.000 -0.168 0.000 1.409 495 I HN 0.184 nan 8.210 nan 0.000 0.523 496 K N 5.127 125.431 120.400 -0.160 0.000 2.185 496 K HA 0.493 4.813 4.320 0.000 0.000 0.269 496 K C -0.501 175.964 176.600 -0.225 0.000 0.987 496 K CA -0.503 55.684 56.287 -0.167 0.000 0.865 496 K CB 1.764 34.184 32.500 -0.133 0.000 1.090 496 K HN 0.494 nan 8.250 nan 0.000 0.450 497 T N 0.697 115.094 114.554 -0.263 0.000 2.855 497 T HA 0.189 4.539 4.350 0.000 0.000 0.281 497 T C 0.100 174.618 174.700 -0.302 0.000 1.007 497 T CA -0.518 61.337 62.100 -0.407 0.000 1.009 497 T CB 1.787 70.333 68.868 -0.537 0.000 0.983 497 T HN 0.463 nan 8.240 nan 0.000 0.455 498 T N 0.910 115.289 114.554 -0.292 0.000 2.913 498 T HA 0.149 4.499 4.350 0.000 0.000 0.297 498 T C 1.260 175.926 174.700 -0.056 0.000 1.029 498 T CA -0.435 61.594 62.100 -0.118 0.000 1.104 498 T CB 0.357 69.204 68.868 -0.034 0.000 0.964 498 T HN 0.489 nan 8.240 nan 0.000 0.532 499 S N 2.587 118.274 115.700 -0.022 0.000 2.562 499 S HA 0.114 4.584 4.470 0.000 0.000 0.221 499 S C 0.757 175.400 174.600 0.071 0.000 0.975 499 S CA -0.045 58.154 58.200 -0.002 0.000 0.918 499 S CB 0.072 63.268 63.200 -0.006 0.000 0.772 499 S HN 0.677 nan 8.310 nan 0.000 0.531 500 S N 0.895 116.676 115.700 0.135 0.000 2.474 500 S HA 0.445 4.915 4.470 0.000 0.000 0.321 500 S C 0.228 175.045 174.600 0.362 0.000 1.080 500 S CA -0.669 57.649 58.200 0.197 0.000 1.106 500 S CB 0.738 64.034 63.200 0.160 0.000 0.984 500 S HN 0.177 nan 8.310 nan 0.000 0.464 501 I N 4.691 125.421 120.570 0.266 0.000 3.793 501 I HA 0.236 4.406 4.170 0.000 0.000 0.315 501 I C 1.589 177.677 176.117 -0.047 0.000 1.275 501 I CA 0.558 61.952 61.300 0.157 0.000 1.214 501 I CB -0.231 37.852 38.000 0.139 0.000 1.018 501 I HN 0.642 nan 8.210 nan 0.000 0.439 502 E N 0.911 121.170 120.200 0.099 0.000 2.097 502 E HA -0.295 4.055 4.350 0.000 0.000 0.196 502 E C 2.109 178.705 176.600 -0.006 0.000 1.000 502 E CA 2.003 58.424 56.400 0.036 0.000 0.804 502 E CB -0.982 28.769 29.700 0.085 0.000 0.740 502 E HN 0.705 nan 8.360 nan 0.000 0.454 503 F N 0.897 120.849 119.950 0.004 0.000 2.091 503 F HA -0.133 4.394 4.527 0.000 0.000 0.299 503 F C 2.359 178.141 175.800 -0.029 0.000 1.103 503 F CA 1.282 59.280 58.000 -0.004 0.000 1.228 503 F CB -0.863 38.148 39.000 0.019 0.000 0.984 503 F HN -0.016 nan 8.300 nan 0.000 0.477 504 A N 0.963 122.951 122.820 -1.385 0.000 1.972 504 A HA -0.099 4.221 4.320 0.000 0.000 0.219 504 A C 2.333 179.623 177.584 -0.489 0.000 1.169 504 A CA 1.432 52.847 52.037 -1.036 0.000 0.635 504 A CB -0.713 17.392 19.000 -1.492 0.000 0.810 504 A HN 0.545 nan 8.150 nan 0.000 0.446 505 R N -0.790 119.493 120.500 -0.361 0.000 2.119 505 R HA 0.135 4.475 4.340 0.000 0.000 0.222 505 R C 1.915 178.201 176.300 -0.024 0.000 1.088 505 R CA 0.897 56.893 56.100 -0.173 0.000 0.984 505 R CB -0.388 29.820 30.300 -0.154 0.000 0.884 505 R HN 0.465 nan 8.270 nan 0.000 0.447 506 L N 0.631 121.832 121.223 -0.037 0.000 2.056 506 L HA -0.186 4.155 4.340 0.000 0.000 0.207 506 L C 2.664 179.581 176.870 0.079 0.000 1.078 506 L CA 1.144 56.003 54.840 0.032 0.000 0.749 506 L CB -0.305 41.765 42.059 0.019 0.000 0.901 506 L HN 0.121 nan 8.230 nan 0.000 0.433 507 Q N 0.089 119.907 119.800 0.030 0.000 2.030 507 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 507 Q C 2.052 178.124 176.000 0.119 0.000 0.986 507 Q CA 2.119 57.962 55.803 0.067 0.000 0.843 507 Q CB -0.516 28.230 28.738 0.014 0.000 0.904 507 Q HN 0.415 nan 8.270 nan 0.000 0.420 508 F N 0.041 119.959 119.950 -0.054 0.000 2.126 508 F HA -0.224 4.303 4.527 0.000 0.000 0.299 508 F C 1.939 177.752 175.800 0.021 0.000 1.096 508 F CA 2.069 60.045 58.000 -0.039 0.000 1.255 508 F CB -0.514 38.411 39.000 -0.126 0.000 0.997 508 F HN 0.082 nan 8.300 nan 0.000 0.479 509 T N -0.558 114.138 114.554 0.236 0.000 2.737 509 T HA -0.246 4.104 4.350 0.000 0.000 0.265 509 T C 1.540 176.292 174.700 0.086 0.000 1.038 509 T CA 1.713 63.909 62.100 0.160 0.000 1.144 509 T CB -0.826 68.139 68.868 0.161 0.000 0.866 509 T HN 0.503 nan 8.240 nan 0.000 0.434 510 Y N 2.681 122.984 120.300 0.005 0.000 2.114 510 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 510 Y C 2.283 178.167 175.900 -0.025 0.000 1.143 510 Y CA 1.367 59.466 58.100 -0.001 0.000 1.135 510 Y CB -0.466 37.999 38.460 0.009 0.000 0.980 510 Y HN 0.077 nan 8.280 nan 0.000 0.499 511 N N -0.456 118.317 118.700 0.123 0.000 2.094 511 N HA -0.246 4.494 4.740 0.000 0.000 0.191 511 N C 1.752 177.175 175.510 -0.145 0.000 1.023 511 N CA 1.888 54.937 53.050 -0.001 0.000 0.857 511 N CB -0.823 37.651 38.487 -0.020 0.000 1.013 511 N HN 0.531 nan 8.380 nan 0.000 0.426 512 H N 0.357 119.237 119.070 -0.318 0.000 2.321 512 H HA 0.116 4.672 4.556 0.000 0.000 0.300 512 H C 2.023 177.238 175.328 -0.189 0.000 1.087 512 H CA 1.478 57.334 56.048 -0.320 0.000 1.319 512 H CB -0.180 29.316 29.762 -0.443 0.000 1.379 512 H HN 0.163 nan 8.280 nan 0.000 0.501 513 I N 0.016 120.500 120.570 -0.145 0.000 2.286 513 I HA -0.244 3.926 4.170 0.000 0.000 0.245 513 I C 2.638 178.636 176.117 -0.198 0.000 1.104 513 I CA 1.320 62.530 61.300 -0.150 0.000 1.397 513 I CB -0.407 37.515 38.000 -0.130 0.000 1.072 513 I HN 0.435 nan 8.210 nan 0.000 0.417 514 Q N 1.684 121.285 119.800 -0.332 0.000 2.030 514 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 514 Q C 2.444 178.334 176.000 -0.182 0.000 0.986 514 Q CA 1.890 57.501 55.803 -0.320 0.000 0.843 514 Q CB -0.196 28.295 28.738 -0.411 0.000 0.904 514 Q HN 0.354 nan 8.270 nan 0.000 0.420 515 R N -0.865 119.532 120.500 -0.172 0.000 2.094 515 R HA -0.263 4.077 4.340 0.000 0.000 0.239 515 R C 2.373 178.589 176.300 -0.141 0.000 1.137 515 R CA 2.176 58.192 56.100 -0.141 0.000 0.943 515 R CB -0.528 29.675 30.300 -0.161 0.000 0.850 515 R HN 0.494 nan 8.270 nan 0.000 0.433 516 H N 0.151 119.075 119.070 -0.244 0.000 2.321 516 H HA -0.117 4.439 4.556 0.000 0.000 0.300 516 H C 1.967 177.214 175.328 -0.136 0.000 1.087 516 H CA 2.531 58.460 56.048 -0.200 0.000 1.319 516 H CB -0.188 29.434 29.762 -0.234 0.000 1.379 516 H HN 0.171 nan 8.280 nan 0.000 0.501 517 V N -0.960 118.855 119.914 -0.165 0.000 2.427 517 V HA -0.165 3.956 4.120 0.000 0.000 0.248 517 V C 1.994 177.983 176.094 -0.174 0.000 1.051 517 V CA 1.938 64.133 62.300 -0.175 0.000 1.048 517 V CB -0.535 31.239 31.823 -0.082 0.000 0.666 517 V HN 0.361 nan 8.190 nan 0.000 0.456 518 N N 1.032 119.648 118.700 -0.141 0.000 2.120 518 N HA -0.179 4.561 4.740 0.000 0.000 0.188 518 N C 1.701 177.140 175.510 -0.119 0.000 1.024 518 N CA 1.986 54.973 53.050 -0.105 0.000 0.852 518 N CB -0.635 37.809 38.487 -0.072 0.000 1.003 518 N HN 0.723 nan 8.380 nan 0.000 0.424 519 D N 0.540 120.847 120.400 -0.155 0.000 2.087 519 D HA -0.113 4.527 4.640 0.000 0.000 0.192 519 D C 1.821 178.019 176.300 -0.170 0.000 0.993 519 D CA 1.135 55.045 54.000 -0.149 0.000 0.828 519 D CB -0.016 40.686 40.800 -0.162 0.000 0.968 519 D HN -0.024 nan 8.370 nan 0.000 0.448 520 M N -0.015 119.419 119.600 -0.275 0.000 2.117 520 M HA -0.044 4.436 4.480 0.000 0.000 0.262 520 M C 2.530 178.752 176.300 -0.129 0.000 1.065 520 M CA 0.882 56.050 55.300 -0.221 0.000 1.114 520 M CB -1.159 31.247 32.600 -0.324 0.000 1.361 520 M HN 0.147 nan 8.290 nan 0.000 0.408 521 L N -0.767 120.380 121.223 -0.127 0.000 2.201 521 L HA -0.078 4.262 4.340 0.000 0.000 0.212 521 L C 2.545 179.378 176.870 -0.061 0.000 1.105 521 L CA 0.967 55.757 54.840 -0.083 0.000 0.775 521 L CB -1.151 40.858 42.059 -0.082 0.000 0.913 521 L HN 0.384 nan 8.230 nan 0.000 0.440 522 G N -0.050 108.711 108.800 -0.065 0.000 2.402 522 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 522 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 522 G C 1.751 176.636 174.900 -0.024 0.000 1.162 522 G CA 0.289 45.365 45.100 -0.041 0.000 0.777 522 G HN 0.282 nan 8.290 nan 0.000 0.539 523 R N -0.281 120.198 120.500 -0.035 0.000 2.115 523 R HA 0.037 4.377 4.340 0.000 0.000 0.230 523 R C 2.610 178.917 176.300 0.011 0.000 1.111 523 R CA 0.802 56.892 56.100 -0.016 0.000 0.976 523 R CB -0.361 29.922 30.300 -0.028 0.000 0.870 523 R HN 0.287 nan 8.270 nan 0.000 0.445 524 V N 1.062 120.980 119.914 0.006 0.000 2.343 524 V HA -0.248 3.872 4.120 0.000 0.000 0.247 524 V C 2.443 178.594 176.094 0.096 0.000 1.051 524 V CA 1.983 64.311 62.300 0.046 0.000 1.036 524 V CB -0.682 31.146 31.823 0.009 0.000 0.654 524 V HN 0.396 nan 8.190 nan 0.000 0.451 525 A N 0.019 122.870 122.820 0.052 0.000 1.883 525 A HA -0.200 4.120 4.320 0.000 0.000 0.217 525 A C 2.186 179.844 177.584 0.124 0.000 1.186 525 A CA 2.078 54.162 52.037 0.078 0.000 0.624 525 A CB -0.568 18.444 19.000 0.020 0.000 0.822 525 A HN 0.498 nan 8.150 nan 0.000 0.444 526 I N -0.299 120.314 120.570 0.072 0.000 2.226 526 I HA -0.279 3.891 4.170 0.000 0.000 0.245 526 I C 2.940 179.097 176.117 0.066 0.000 1.100 526 I CA 1.107 62.441 61.300 0.058 0.000 1.374 526 I CB -0.288 37.727 38.000 0.026 0.000 1.057 526 I HN 0.359 nan 8.210 nan 0.000 0.413 527 A N 0.292 123.157 122.820 0.074 0.000 1.969 527 A HA -0.244 4.076 4.320 0.000 0.000 0.218 527 A C 2.249 179.884 177.584 0.085 0.000 1.169 527 A CA 1.072 53.144 52.037 0.057 0.000 0.635 527 A CB -0.969 18.065 19.000 0.057 0.000 0.810 527 A HN 0.715 nan 8.150 nan 0.000 0.445 528 W N -0.064 121.226 121.300 -0.016 0.000 2.379 528 W HA -0.226 4.434 4.660 0.000 0.000 0.307 528 W C 2.481 178.998 176.519 -0.003 0.000 1.200 528 W CA 1.661 59.001 57.345 -0.009 0.000 1.297 528 W CB -0.661 28.792 29.460 -0.012 0.000 1.140 528 W HN 0.437 nan 8.180 nan 0.000 0.507 529 c N 1.673 120.369 118.600 0.160 0.000 2.413 529 c HA -0.215 4.355 4.570 0.000 0.000 0.276 529 c C 2.492 176.567 174.090 -0.025 0.000 1.236 529 c CA 2.090 58.459 56.329 0.067 0.000 1.735 529 c CB -1.151 41.413 42.510 0.090 0.000 2.031 529 c HN 0.414 nan 8.230 nan 0.000 0.474 530 E N -0.084 120.101 120.200 -0.025 0.000 2.058 530 E HA -0.242 4.108 4.350 0.000 0.000 0.194 530 E C 1.986 178.537 176.600 -0.082 0.000 0.997 530 E CA 1.534 57.904 56.400 -0.050 0.000 0.801 530 E CB -0.388 29.274 29.700 -0.063 0.000 0.746 530 E HN 0.630 nan 8.360 nan 0.000 0.450 531 L N 1.285 122.419 121.223 -0.149 0.000 2.042 531 L HA -0.236 4.104 4.340 0.000 0.000 0.210 531 L C 2.103 178.882 176.870 -0.153 0.000 1.076 531 L CA 1.749 56.486 54.840 -0.172 0.000 0.749 531 L CB -0.333 41.547 42.059 -0.299 0.000 0.893 531 L HN 0.034 nan 8.230 nan 0.000 0.432 532 Q N -0.177 119.466 119.800 -0.262 0.000 2.084 532 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 532 Q C 2.145 178.110 176.000 -0.058 0.000 0.978 532 Q CA 1.613 57.300 55.803 -0.193 0.000 0.844 532 Q CB -0.839 27.782 28.738 -0.195 0.000 0.898 532 Q HN 0.589 nan 8.270 nan 0.000 0.426 533 N N 0.226 118.913 118.700 -0.022 0.000 2.084 533 N HA -0.166 4.575 4.740 0.000 0.000 0.190 533 N C 1.744 177.300 175.510 0.077 0.000 1.030 533 N CA 1.297 54.362 53.050 0.025 0.000 0.849 533 N CB -0.577 37.930 38.487 0.033 0.000 1.012 533 N HN 0.379 nan 8.380 nan 0.000 0.423 534 H N 1.635 120.685 119.070 -0.034 0.000 2.319 534 H HA -0.033 4.523 4.556 0.000 0.000 0.299 534 H C 1.593 176.924 175.328 0.004 0.000 1.092 534 H CA 1.610 57.647 56.048 -0.020 0.000 1.302 534 H CB 0.064 29.801 29.762 -0.042 0.000 1.373 534 H HN 0.211 nan 8.280 nan 0.000 0.497 535 E N 0.006 120.255 120.200 0.080 0.000 2.160 535 E HA -0.164 4.186 4.350 0.000 0.000 0.195 535 E C 2.367 179.082 176.600 0.193 0.000 0.991 535 E CA 0.864 57.322 56.400 0.095 0.000 0.810 535 E CB -0.475 29.319 29.700 0.158 0.000 0.742 535 E HN 0.388 nan 8.360 nan 0.000 0.466 536 L N 1.564 122.869 121.223 0.137 0.000 2.089 536 L HA -0.196 4.144 4.340 0.000 0.000 0.213 536 L C 2.101 179.073 176.870 0.168 0.000 1.079 536 L CA 1.959 56.889 54.840 0.150 0.000 0.758 536 L CB -0.989 41.110 42.059 0.067 0.000 0.891 536 L HN 0.018 nan 8.230 nan 0.000 0.433 537 T N -0.175 114.416 114.554 0.062 0.000 2.720 537 T HA -0.188 4.162 4.350 0.000 0.000 0.268 537 T C 1.932 176.640 174.700 0.013 0.000 1.037 537 T CA 1.924 64.034 62.100 0.017 0.000 1.144 537 T CB -0.338 68.480 68.868 -0.084 0.000 0.864 537 T HN 0.362 nan 8.240 nan 0.000 0.444 538 L N -1.242 119.960 121.223 -0.035 0.000 2.056 538 L HA -0.020 4.320 4.340 0.000 0.000 0.207 538 L C 2.427 179.221 176.870 -0.127 0.000 1.078 538 L CA 1.232 55.995 54.840 -0.129 0.000 0.749 538 L CB -0.548 41.370 42.059 -0.235 0.000 0.901 538 L HN 0.335 nan 8.230 nan 0.000 0.433 539 W N 0.427 121.719 121.300 -0.013 0.000 2.402 539 W HA -0.117 4.543 4.660 0.000 0.000 0.286 539 W C 2.472 179.107 176.519 0.193 0.000 1.221 539 W CA 0.528 57.892 57.345 0.031 0.000 1.257 539 W CB -0.423 28.961 29.460 -0.127 0.000 1.120 539 W HN 0.157 nan 8.180 nan 0.000 0.551 540 N N 0.238 119.163 118.700 0.376 0.000 2.244 540 N HA -0.142 4.598 4.740 0.000 0.000 0.183 540 N C 1.469 177.075 175.510 0.160 0.000 1.016 540 N CA 1.282 54.511 53.050 0.298 0.000 0.866 540 N CB -0.344 38.260 38.487 0.196 0.000 0.980 540 N HN 0.175 nan 8.380 nan 0.000 0.430 541 E N 0.722 120.977 120.200 0.091 0.000 2.086 541 E HA 0.116 4.466 4.350 0.000 0.000 0.190 541 E C 1.920 178.535 176.600 0.025 0.000 0.975 541 E CA 0.445 56.864 56.400 0.033 0.000 0.813 541 E CB -0.393 29.300 29.700 -0.012 0.000 0.768 541 E HN 0.253 nan 8.360 nan 0.000 0.457 542 A N 2.276 125.098 122.820 0.004 0.000 1.902 542 A HA -0.237 4.083 4.320 0.000 0.000 0.217 542 A C 2.183 179.815 177.584 0.079 0.000 1.181 542 A CA 2.056 54.082 52.037 -0.018 0.000 0.623 542 A CB -0.654 18.250 19.000 -0.159 0.000 0.818 542 A HN 0.309 nan 8.150 nan 0.000 0.443 543 R N -0.142 120.469 120.500 0.185 0.000 2.200 543 R HA -0.108 4.232 4.340 0.000 0.000 0.234 543 R C 1.690 178.043 176.300 0.089 0.000 1.127 543 R CA 1.791 58.007 56.100 0.193 0.000 0.989 543 R CB -0.357 30.096 30.300 0.255 0.000 0.869 543 R HN 0.460 nan 8.270 nan 0.000 0.459 544 K N 0.694 121.130 120.400 0.061 0.000 2.137 544 K HA 0.070 4.390 4.320 0.000 0.000 0.202 544 K C 2.038 178.654 176.600 0.027 0.000 1.052 544 K CA 0.945 57.251 56.287 0.031 0.000 0.961 544 K CB 0.026 32.538 32.500 0.020 0.000 0.741 544 K HN 0.177 nan 8.250 nan 0.000 0.452 545 L N 0.391 121.630 121.223 0.026 0.000 2.179 545 L HA -0.043 4.297 4.340 0.000 0.000 0.208 545 L C 0.914 177.801 176.870 0.028 0.000 1.096 545 L CA 0.558 55.410 54.840 0.019 0.000 0.779 545 L CB -0.013 42.049 42.059 0.005 0.000 0.922 545 L HN 0.145 nan 8.230 nan 0.000 0.443 546 N N -0.812 117.913 118.700 0.040 0.000 2.716 546 N HA 0.124 4.864 4.740 0.000 0.000 0.245 546 N C -2.054 173.497 175.510 0.069 0.000 1.495 546 N CA -1.366 51.713 53.050 0.048 0.000 0.759 546 N CB 0.896 39.408 38.487 0.042 0.000 1.261 546 N HN -0.185 nan 8.380 nan 0.000 0.515 547 P HA -0.140 nan 4.420 nan 0.000 0.216 547 P C 0.844 178.188 177.300 0.073 0.000 1.153 547 P CA 1.207 64.349 63.100 0.070 0.000 0.858 547 P CB 0.569 32.293 31.700 0.041 0.000 0.789 548 N N 0.395 119.127 118.700 0.053 0.000 2.043 548 N HA -0.141 4.599 4.740 0.000 0.000 0.193 548 N C 2.024 177.562 175.510 0.045 0.000 1.037 548 N CA 1.906 54.980 53.050 0.039 0.000 0.851 548 N CB -1.306 37.196 38.487 0.024 0.000 1.027 548 N HN 0.116 nan 8.380 nan 0.000 0.422 549 A N 0.583 123.436 122.820 0.055 0.000 1.877 549 A HA -0.081 4.239 4.320 0.000 0.000 0.216 549 A C 2.230 179.891 177.584 0.128 0.000 1.186 549 A CA 1.169 53.246 52.037 0.067 0.000 0.620 549 A CB -0.670 18.367 19.000 0.062 0.000 0.822 549 A HN 0.155 nan 8.150 nan 0.000 0.443 550 I N 0.093 120.772 120.570 0.182 0.000 2.252 550 I HA -0.190 3.980 4.170 0.000 0.000 0.245 550 I C 2.865 179.130 176.117 0.247 0.000 1.102 550 I CA 1.280 62.770 61.300 0.317 0.000 1.385 550 I CB -0.575 37.667 38.000 0.403 0.000 1.064 550 I HN 0.312 nan 8.210 nan 0.000 0.414 551 A N -0.606 122.323 122.820 0.181 0.000 1.902 551 A HA -0.189 4.131 4.320 0.000 0.000 0.217 551 A C 2.498 180.126 177.584 0.074 0.000 1.181 551 A CA 2.134 54.252 52.037 0.136 0.000 0.623 551 A CB -0.969 18.085 19.000 0.090 0.000 0.818 551 A HN 0.397 nan 8.150 nan 0.000 0.443 552 S N -0.341 115.387 115.700 0.047 0.000 2.370 552 S HA -0.144 4.326 4.470 0.000 0.000 0.226 552 S C 1.888 176.491 174.600 0.005 0.000 1.033 552 S CA 1.495 59.696 58.200 0.001 0.000 1.011 552 S CB -0.499 62.678 63.200 -0.037 0.000 0.852 552 S HN 0.360 nan 8.310 nan 0.000 0.457 553 V N 1.760 121.698 119.914 0.039 0.000 2.295 553 V HA -0.171 3.949 4.120 0.000 0.000 0.246 553 V C 2.504 178.565 176.094 -0.055 0.000 1.049 553 V CA 2.174 64.488 62.300 0.023 0.000 1.024 553 V CB -1.368 30.524 31.823 0.114 0.000 0.648 553 V HN 0.527 nan 8.190 nan 0.000 0.447 554 T N -0.311 114.200 114.554 -0.072 0.000 2.857 554 T HA -0.093 4.257 4.350 0.000 0.000 0.266 554 T C 1.909 176.576 174.700 -0.055 0.000 1.048 554 T CA 1.339 63.359 62.100 -0.134 0.000 1.139 554 T CB -0.128 68.673 68.868 -0.112 0.000 0.874 554 T HN 0.274 nan 8.240 nan 0.000 0.455 555 V N 0.620 120.530 119.914 -0.006 0.000 2.548 555 V HA 0.173 4.293 4.120 0.000 0.000 0.249 555 V C 2.253 178.339 176.094 -0.013 0.000 1.055 555 V CA 1.533 63.834 62.300 0.001 0.000 1.065 555 V CB -0.930 30.902 31.823 0.015 0.000 0.681 555 V HN 0.742 nan 8.190 nan 0.000 0.462 556 G N 0.980 109.768 108.800 -0.021 0.000 2.179 556 G HA2 -0.212 3.749 3.960 0.000 0.000 0.220 556 G HA3 -0.212 3.749 3.960 0.000 0.000 0.220 556 G C 0.243 175.132 174.900 -0.018 0.000 0.990 556 G CA 0.127 45.214 45.100 -0.021 0.000 0.646 556 G HN 0.788 nan 8.290 nan 0.000 0.517 557 R N -1.544 118.942 120.500 -0.023 0.000 2.716 557 R HA 0.737 5.078 4.340 0.000 0.000 0.271 557 R C -0.586 175.669 176.300 -0.075 0.000 1.028 557 R CA -1.276 54.803 56.100 -0.035 0.000 0.883 557 R CB 0.778 31.076 30.300 -0.004 0.000 1.250 557 R HN -0.021 nan 8.270 nan 0.000 0.465 558 R N 1.361 121.765 120.500 -0.160 0.000 2.446 558 R HA 0.183 4.523 4.340 0.000 0.000 0.314 558 R C 0.113 176.337 176.300 -0.127 0.000 1.003 558 R CA 0.030 55.968 56.100 -0.271 0.000 1.018 558 R CB 0.408 30.253 30.300 -0.758 0.000 0.945 558 R HN 0.561 nan 8.270 nan 0.000 0.419 559 V N -1.321 118.547 119.914 -0.077 0.000 3.167 559 V HA 0.648 4.768 4.120 0.000 0.000 0.310 559 V C -0.145 175.947 176.094 -0.002 0.000 1.207 559 V CA -1.006 61.284 62.300 -0.016 0.000 1.059 559 V CB 2.353 34.178 31.823 0.004 0.000 1.079 559 V HN 0.558 nan 8.190 nan 0.000 0.446 560 S N 0.227 115.939 115.700 0.020 0.000 2.549 560 S HA 0.935 5.405 4.470 0.000 0.000 0.297 560 S C -0.283 174.333 174.600 0.026 0.000 1.115 560 S CA 0.280 58.496 58.200 0.028 0.000 1.059 560 S CB 1.117 64.341 63.200 0.040 0.000 1.046 560 S HN 2.015 nan 8.310 nan 0.000 0.506 561 A N 3.337 126.173 122.820 0.027 0.000 2.606 561 A HA 0.925 5.245 4.320 0.000 0.000 0.293 561 A C -1.213 176.383 177.584 0.019 0.000 1.082 561 A CA -1.012 51.038 52.037 0.022 0.000 0.685 561 A CB 1.457 20.474 19.000 0.028 0.000 1.284 561 A HN 0.972 nan 8.150 nan 0.000 0.408 562 R N 0.755 121.260 120.500 0.008 0.000 2.634 562 R HA 0.534 4.874 4.340 0.000 0.000 0.263 562 R C -1.526 174.767 176.300 -0.012 0.000 1.060 562 R CA -0.967 55.135 56.100 0.003 0.000 0.898 562 R CB 0.731 31.036 30.300 0.009 0.000 1.253 562 R HN 0.516 nan 8.270 nan 0.000 0.461 563 M N 3.278 122.868 119.600 -0.017 0.000 2.188 563 M HA 0.231 4.711 4.480 0.000 0.000 0.354 563 M C -0.072 176.213 176.300 -0.024 0.000 1.342 563 M CA -0.209 55.071 55.300 -0.032 0.000 1.117 563 M CB 0.344 32.924 32.600 -0.032 0.000 1.670 563 M HN 0.606 nan 8.290 nan 0.000 0.466 564 L N 3.510 124.714 121.223 -0.030 0.000 2.959 564 L HA 0.409 4.749 4.340 0.000 0.000 0.236 564 L C 1.030 177.884 176.870 -0.026 0.000 1.296 564 L CA -0.306 54.521 54.840 -0.022 0.000 1.047 564 L CB -0.232 41.815 42.059 -0.020 0.000 1.395 564 L HN 1.087 nan 8.230 nan 0.000 0.492 565 G N 0.594 109.378 108.800 -0.026 0.000 3.138 565 G HA2 -0.253 3.707 3.960 0.000 0.000 0.247 565 G HA3 -0.253 3.707 3.960 0.000 0.000 0.247 565 G C 0.263 175.141 174.900 -0.037 0.000 1.642 565 G CA 0.128 45.212 45.100 -0.026 0.000 1.087 565 G HN 0.363 nan 8.290 nan 0.000 0.558 566 D N 0.992 121.365 120.400 -0.044 0.000 2.433 566 D HA 0.363 5.003 4.640 0.000 0.000 0.211 566 D C 1.108 177.352 176.300 -0.092 0.000 1.114 566 D CA 1.046 55.011 54.000 -0.059 0.000 0.837 566 D CB 1.318 42.094 40.800 -0.041 0.000 0.984 566 D HN 0.858 nan 8.370 nan 0.000 0.505 567 V N -2.282 117.579 119.914 -0.087 0.000 3.166 567 V HA 0.641 4.761 4.120 0.000 0.000 0.317 567 V C -0.384 175.642 176.094 -0.112 0.000 1.136 567 V CA -1.068 61.167 62.300 -0.109 0.000 1.035 567 V CB 2.778 34.560 31.823 -0.068 0.000 1.110 567 V HN -0.127 nan 8.190 nan 0.000 0.450 568 M N 2.083 121.611 119.600 -0.120 0.000 2.253 568 M HA 0.788 5.268 4.480 0.000 0.000 0.314 568 M C -0.356 175.915 176.300 -0.049 0.000 1.019 568 M CA -0.629 54.614 55.300 -0.094 0.000 0.932 568 M CB 1.563 34.080 32.600 -0.137 0.000 1.606 568 M HN 1.159 nan 8.290 nan 0.000 0.430 569 A N 4.216 127.019 122.820 -0.029 0.000 2.331 569 A HA 0.712 5.032 4.320 0.000 0.000 0.283 569 A C -0.702 176.882 177.584 -0.001 0.000 1.142 569 A CA -0.534 51.496 52.037 -0.012 0.000 0.812 569 A CB 0.513 19.509 19.000 -0.006 0.000 1.074 569 A HN 0.894 nan 8.150 nan 0.000 0.497 570 V N 0.044 119.962 119.914 0.006 0.000 3.078 570 V HA 0.970 5.091 4.120 0.000 0.000 0.311 570 V C -0.382 175.724 176.094 0.020 0.000 1.138 570 V CA -0.093 62.216 62.300 0.015 0.000 1.007 570 V CB 1.643 33.476 31.823 0.017 0.000 1.045 570 V HN 1.627 nan 8.190 nan 0.000 0.432 571 S N 0.519 116.234 115.700 0.026 0.000 2.543 571 S HA 0.596 5.066 4.470 0.000 0.000 0.271 571 S C -0.348 174.276 174.600 0.040 0.000 1.148 571 S CA -0.475 57.744 58.200 0.033 0.000 0.914 571 S CB 1.357 64.579 63.200 0.036 0.000 1.096 571 S HN 1.139 nan 8.310 nan 0.000 0.471 572 T N 2.490 117.071 114.554 0.046 0.000 2.903 572 T HA 0.306 4.656 4.350 0.000 0.000 0.314 572 T C 0.323 175.074 174.700 0.085 0.000 1.078 572 T CA -0.069 62.067 62.100 0.059 0.000 1.114 572 T CB -0.154 68.752 68.868 0.064 0.000 0.987 572 T HN 0.848 nan 8.240 nan 0.000 0.548 573 c N 1.818 120.487 118.600 0.116 0.000 2.349 573 c HA 0.680 5.250 4.570 0.000 0.000 0.361 573 c C 0.365 174.599 174.090 0.239 0.000 1.189 573 c CA -0.835 55.600 56.329 0.177 0.000 2.155 573 c CB 1.004 43.635 42.510 0.201 0.000 2.336 573 c HN 0.637 nan 8.230 nan 0.000 0.540 574 V N 3.146 123.199 119.914 0.230 0.000 2.435 574 V HA 0.340 4.460 4.120 0.000 0.000 0.290 574 V C -2.213 173.934 176.094 0.089 0.000 1.030 574 V CA -1.362 61.051 62.300 0.188 0.000 0.881 574 V CB 1.487 33.445 31.823 0.224 0.000 0.983 574 V HN 0.750 nan 8.190 nan 0.000 0.445 575 P HA 0.266 nan 4.420 nan 0.000 0.271 575 P C -1.067 176.129 177.300 -0.174 0.000 1.218 575 P CA -0.033 62.860 63.100 -0.345 0.000 0.780 575 P CB 0.704 32.253 31.700 -0.252 0.000 0.901 576 V N 1.951 121.731 119.914 -0.223 0.000 2.567 576 V HA 0.480 4.600 4.120 0.000 0.000 0.298 576 V C 0.045 176.097 176.094 -0.071 0.000 1.047 576 V CA -1.107 61.121 62.300 -0.121 0.000 0.880 576 V CB 1.555 33.253 31.823 -0.208 0.000 1.009 576 V HN 0.687 nan 8.190 nan 0.000 0.429 577 A N 3.525 126.320 122.820 -0.042 0.000 2.565 577 A HA 0.497 4.817 4.320 0.000 0.000 0.237 577 A C 1.667 179.235 177.584 -0.026 0.000 1.053 577 A CA 0.664 52.691 52.037 -0.016 0.000 0.755 577 A CB 0.366 19.361 19.000 -0.007 0.000 0.980 577 A HN 1.627 nan 8.150 nan 0.000 0.506 578 A N 2.030 124.873 122.820 0.040 0.000 1.948 578 A HA -0.170 4.150 4.320 0.000 0.000 0.220 578 A C 1.454 179.000 177.584 -0.064 0.000 1.177 578 A CA 1.984 54.030 52.037 0.016 0.000 0.636 578 A CB -0.442 18.626 19.000 0.113 0.000 0.815 578 A HN 0.804 nan 8.150 nan 0.000 0.449 579 D N 0.050 120.439 120.400 -0.018 0.000 2.378 579 D HA -0.060 4.580 4.640 0.000 0.000 0.222 579 D C 0.563 176.850 176.300 -0.022 0.000 0.980 579 D CA 0.536 54.532 54.000 -0.007 0.000 0.907 579 D CB -0.246 40.559 40.800 0.007 0.000 0.899 579 D HN 0.374 nan 8.370 nan 0.000 0.527 580 N N 0.172 118.844 118.700 -0.047 0.000 2.235 580 N HA 0.044 4.784 4.740 0.000 0.000 0.209 580 N C -0.527 174.959 175.510 -0.040 0.000 1.122 580 N CA 0.074 53.106 53.050 -0.030 0.000 0.845 580 N CB 1.631 40.115 38.487 -0.004 0.000 1.004 580 N HN -0.030 nan 8.380 nan 0.000 0.499 581 V N 1.849 121.692 119.914 -0.118 0.000 2.487 581 V HA 0.496 4.616 4.120 0.000 0.000 0.298 581 V C -0.064 176.030 176.094 -0.000 0.000 1.028 581 V CA -0.699 61.514 62.300 -0.144 0.000 0.860 581 V CB 2.079 33.546 31.823 -0.594 0.000 0.991 581 V HN -0.061 nan 8.190 nan 0.000 0.427 582 I N 4.778 125.368 120.570 0.033 0.000 2.406 582 I HA 0.483 4.653 4.170 0.000 0.000 0.290 582 I C -0.478 175.647 176.117 0.012 0.000 0.999 582 I CA -0.882 60.436 61.300 0.029 0.000 1.124 582 I CB 2.118 40.113 38.000 -0.009 0.000 1.289 582 I HN 0.260 nan 8.210 nan 0.000 0.441 583 V N 5.943 125.836 119.914 -0.035 0.000 2.407 583 V HA 0.246 4.366 4.120 0.000 0.000 0.278 583 V C 0.214 176.277 176.094 -0.051 0.000 1.037 583 V CA -0.774 61.491 62.300 -0.058 0.000 0.900 583 V CB 1.222 32.949 31.823 -0.159 0.000 0.983 583 V HN 0.622 nan 8.190 nan 0.000 0.459 584 Q N 3.167 122.970 119.800 0.004 0.000 2.354 584 Q HA 0.248 4.588 4.340 0.000 0.000 0.244 584 Q C 0.795 176.860 176.000 0.108 0.000 0.969 584 Q CA -0.319 55.487 55.803 0.004 0.000 0.885 584 Q CB 0.582 29.311 28.738 -0.016 0.000 1.241 584 Q HN 0.612 nan 8.270 nan 0.000 0.461 585 N N 0.104 118.832 118.700 0.046 0.000 2.244 585 N HA -0.088 4.652 4.740 0.000 0.000 0.183 585 N C 0.448 176.111 175.510 0.255 0.000 1.016 585 N CA 0.614 53.730 53.050 0.111 0.000 0.866 585 N CB 0.193 38.695 38.487 0.025 0.000 0.980 585 N HN 0.338 nan 8.380 nan 0.000 0.430 586 S N -0.454 115.361 115.700 0.192 0.000 2.501 586 S HA 0.476 4.946 4.470 0.000 0.000 0.301 586 S C 0.597 175.302 174.600 0.176 0.000 1.096 586 S CA -0.567 57.756 58.200 0.205 0.000 1.063 586 S CB 1.164 64.439 63.200 0.126 0.000 1.042 586 S HN -0.001 nan 8.310 nan 0.000 0.494 587 M N 2.715 122.456 119.600 0.234 0.000 2.313 587 M HA 0.255 4.735 4.480 0.000 0.000 0.273 587 M C 0.529 176.991 176.300 0.270 0.000 1.049 587 M CA -0.002 55.430 55.300 0.219 0.000 1.004 587 M CB 0.414 33.142 32.600 0.213 0.000 1.461 587 M HN 0.474 nan 8.290 nan 0.000 0.514 588 R N 0.732 121.324 120.500 0.154 0.000 2.543 588 R HA 0.571 4.911 4.340 0.000 0.000 0.268 588 R C -0.443 175.896 176.300 0.066 0.000 1.067 588 R CA -0.197 55.893 56.100 -0.016 0.000 1.142 588 R CB 1.162 31.436 30.300 -0.044 0.000 1.110 588 R HN 0.126 nan 8.270 nan 0.000 0.549 589 I N 1.479 122.010 120.570 -0.066 0.000 2.495 589 I HA 0.064 4.234 4.170 0.000 0.000 0.277 589 I C 1.112 177.199 176.117 -0.051 0.000 1.045 589 I CA -0.253 61.023 61.300 -0.041 0.000 1.135 589 I CB 1.806 39.688 38.000 -0.197 0.000 1.241 589 I HN 0.759 nan 8.210 nan 0.000 0.469 590 S N 2.224 117.918 115.700 -0.009 0.000 2.399 590 S HA -0.162 4.308 4.470 0.000 0.000 0.231 590 S C 1.861 176.447 174.600 -0.024 0.000 1.022 590 S CA 1.390 59.580 58.200 -0.016 0.000 0.983 590 S CB -0.217 62.984 63.200 0.001 0.000 0.803 590 S HN 0.628 nan 8.310 nan 0.000 0.480 591 S N 2.774 118.464 115.700 -0.018 0.000 2.378 591 S HA -0.184 4.286 4.470 0.000 0.000 0.229 591 S C 1.228 175.805 174.600 -0.039 0.000 1.052 591 S CA 1.654 59.841 58.200 -0.022 0.000 1.084 591 S CB -0.505 62.685 63.200 -0.016 0.000 0.950 591 S HN 0.877 nan 8.310 nan 0.000 0.440 592 R N 1.217 121.679 120.500 -0.063 0.000 2.407 592 R HA 0.472 4.812 4.340 0.000 0.000 0.298 592 R C -3.625 172.622 176.300 -0.089 0.000 1.166 592 R CA -2.099 53.958 56.100 -0.073 0.000 1.006 592 R CB 0.606 30.855 30.300 -0.086 0.000 1.145 592 R HN 0.029 nan 8.270 nan 0.000 0.538 593 P HA -0.025 nan 4.420 nan 0.000 0.266 593 P C 0.896 178.141 177.300 -0.091 0.000 1.186 593 P CA 1.720 64.776 63.100 -0.075 0.000 0.767 593 P CB 0.724 32.394 31.700 -0.051 0.000 0.820 594 G N 1.130 109.863 108.800 -0.110 0.000 2.284 594 G HA2 -0.215 3.745 3.960 0.000 0.000 0.247 594 G HA3 -0.215 3.745 3.960 0.000 0.000 0.247 594 G C 0.349 175.149 174.900 -0.167 0.000 1.012 594 G CA 0.074 45.103 45.100 -0.118 0.000 0.618 594 G HN 0.879 nan 8.290 nan 0.000 0.521 595 A N -0.327 122.380 122.820 -0.189 0.000 2.274 595 A HA 0.705 5.025 4.320 0.000 0.000 0.309 595 A C 0.210 177.587 177.584 -0.344 0.000 1.226 595 A CA 0.420 52.313 52.037 -0.239 0.000 0.853 595 A CB 0.988 19.859 19.000 -0.215 0.000 1.146 595 A HN 1.050 nan 8.150 nan 0.000 0.518 596 c N 1.059 119.415 118.600 -0.406 0.000 2.779 596 c HA 0.626 5.196 4.570 0.000 0.000 0.314 596 c C -0.499 173.384 174.090 -0.346 0.000 1.231 596 c CA -0.703 55.329 56.329 -0.495 0.000 1.652 596 c CB 0.929 42.829 42.510 -1.017 0.000 2.198 596 c HN 0.807 nan 8.230 nan 0.000 0.483 597 Y N 1.018 121.240 120.300 -0.129 0.000 2.336 597 Y HA 0.205 4.756 4.550 0.000 0.000 0.331 597 Y C 1.790 177.695 175.900 0.008 0.000 1.211 597 Y CA 0.528 58.591 58.100 -0.062 0.000 1.346 597 Y CB 0.863 39.276 38.460 -0.078 0.000 1.271 597 Y HN 0.817 nan 8.280 nan 0.000 0.538 598 S N 1.367 117.163 115.700 0.161 0.000 2.458 598 S HA 0.222 4.692 4.470 0.000 0.000 0.223 598 S C 0.531 175.206 174.600 0.126 0.000 1.019 598 S CA 0.087 58.393 58.200 0.177 0.000 0.937 598 S CB 0.212 63.495 63.200 0.138 0.000 0.788 598 S HN 0.633 nan 8.310 nan 0.000 0.511 599 R N 0.977 121.436 120.500 -0.070 0.000 2.888 599 R HA 0.541 4.881 4.340 0.000 0.000 0.266 599 R C -3.240 172.730 176.300 -0.551 0.000 1.020 599 R CA -2.623 53.170 56.100 -0.513 0.000 0.963 599 R CB 1.108 31.171 30.300 -0.396 0.000 1.197 599 R HN 0.092 nan 8.270 nan 0.000 0.481 600 P HA 0.022 nan 4.420 nan 0.000 0.268 600 P C -0.591 176.492 177.300 -0.361 0.000 1.205 600 P CA 0.166 62.873 63.100 -0.654 0.000 0.771 600 P CB 0.474 31.783 31.700 -0.651 0.000 0.858 601 L N 2.783 123.823 121.223 -0.305 0.000 2.399 601 L HA 0.561 4.901 4.340 0.000 0.000 0.266 601 L C 0.651 177.449 176.870 -0.120 0.000 1.114 601 L CA -0.539 54.144 54.840 -0.262 0.000 0.804 601 L CB 0.843 42.695 42.059 -0.346 0.000 1.146 601 L HN 0.235 nan 8.230 nan 0.000 0.451 602 V N -1.278 118.597 119.914 -0.066 0.000 3.182 602 V HA 0.766 4.886 4.120 0.000 0.000 0.308 602 V C -0.573 175.553 176.094 0.053 0.000 1.240 602 V CA -0.590 61.717 62.300 0.010 0.000 1.063 602 V CB 2.103 33.956 31.823 0.051 0.000 1.076 602 V HN 0.697 nan 8.190 nan 0.000 0.446 603 S N 1.119 116.868 115.700 0.082 0.000 2.572 603 S HA 0.939 5.409 4.470 0.000 0.000 0.274 603 S C -1.013 173.650 174.600 0.104 0.000 1.150 603 S CA -0.432 57.795 58.200 0.044 0.000 0.944 603 S CB 1.444 64.626 63.200 -0.030 0.000 1.071 603 S HN 1.459 nan 8.310 nan 0.000 0.479 604 F N 0.589 120.469 119.950 -0.117 0.000 2.923 604 F HA 0.866 5.393 4.527 -0.000 0.000 0.323 604 F C -1.300 174.413 175.800 -0.145 0.000 1.189 604 F CA -1.407 56.498 58.000 -0.159 0.000 0.930 604 F CB 1.173 40.030 39.000 -0.238 0.000 1.414 604 F HN 0.579 nan 8.300 nan 0.000 0.496 605 R N -0.128 120.292 120.500 -0.133 0.000 2.626 605 R HA 0.401 4.741 4.340 0.000 0.000 0.274 605 R C -1.331 174.998 176.300 0.048 0.000 1.031 605 R CA -0.787 55.226 56.100 -0.145 0.000 0.898 605 R CB 1.093 31.360 30.300 -0.056 0.000 1.222 605 R HN 0.788 nan 8.270 nan 0.000 0.455 606 Y N 0.417 120.776 120.300 0.098 0.000 2.242 606 Y HA 0.050 4.600 4.550 0.000 0.000 0.291 606 Y C 0.464 176.399 175.900 0.058 0.000 1.137 606 Y CA 0.899 59.073 58.100 0.123 0.000 1.181 606 Y CB 0.311 38.832 38.460 0.100 0.000 0.989 606 Y HN 0.407 nan 8.280 nan 0.000 0.527 607 E N -0.013 120.305 120.200 0.196 0.000 2.227 607 E HA 0.124 4.474 4.350 0.000 0.000 0.268 607 E C -0.227 176.410 176.600 0.060 0.000 0.907 607 E CA -0.332 56.130 56.400 0.104 0.000 0.786 607 E CB 1.400 31.149 29.700 0.081 0.000 1.191 607 E HN 0.152 nan 8.360 nan 0.000 0.411 608 D N 0.767 121.190 120.400 0.040 0.000 2.311 608 D HA -0.161 4.479 4.640 0.000 0.000 0.212 608 D C 1.085 177.394 176.300 0.015 0.000 0.972 608 D CA 1.383 55.397 54.000 0.022 0.000 0.887 608 D CB 0.249 41.059 40.800 0.018 0.000 0.915 608 D HN 0.343 nan 8.370 nan 0.000 0.497 609 Q N -0.397 119.414 119.800 0.019 0.000 2.350 609 Q HA 0.207 4.548 4.340 0.000 0.000 0.225 609 Q C 1.246 177.252 176.000 0.009 0.000 0.878 609 Q CA -0.040 55.769 55.803 0.010 0.000 0.935 609 Q CB 0.962 29.706 28.738 0.009 0.000 1.099 609 Q HN 0.168 nan 8.270 nan 0.000 0.527 610 G N 2.474 111.287 108.800 0.022 0.000 2.750 610 G HA2 0.176 4.136 3.960 0.000 0.000 0.250 610 G HA3 0.176 4.136 3.960 0.000 0.000 0.250 610 G C -2.470 172.429 174.900 -0.002 0.000 1.230 610 G CA -0.720 44.394 45.100 0.022 0.000 0.883 610 G HN -0.047 nan 8.290 nan 0.000 0.573 611 P HA 0.202 nan 4.420 nan 0.000 0.272 611 P C -0.475 176.770 177.300 -0.092 0.000 1.230 611 P CA -0.646 62.428 63.100 -0.043 0.000 0.788 611 P CB 0.687 32.364 31.700 -0.038 0.000 0.949 612 L N 2.641 123.795 121.223 -0.114 0.000 2.281 612 L HA 0.246 4.586 4.340 0.000 0.000 0.285 612 L C -0.722 176.000 176.870 -0.247 0.000 1.074 612 L CA -0.048 54.684 54.840 -0.180 0.000 0.817 612 L CB 0.581 42.568 42.059 -0.120 0.000 1.168 612 L HN 0.057 nan 8.230 nan 0.000 0.434 613 V N 4.750 124.375 119.914 -0.481 0.000 2.483 613 V HA 0.419 4.539 4.120 0.000 0.000 0.295 613 V C -0.079 175.777 176.094 -0.397 0.000 1.035 613 V CA -0.858 61.139 62.300 -0.504 0.000 0.896 613 V CB 1.599 32.946 31.823 -0.792 0.000 0.986 613 V HN 0.810 nan 8.190 nan 0.000 0.447 614 E N 3.376 123.489 120.200 -0.144 0.000 2.231 614 E HA 0.797 5.147 4.350 0.000 0.000 0.277 614 E C 0.058 176.702 176.600 0.073 0.000 0.999 614 E CA -0.513 55.871 56.400 -0.026 0.000 0.827 614 E CB 2.191 31.868 29.700 -0.037 0.000 1.101 614 E HN 0.749 nan 8.360 nan 0.000 0.393 615 G N 1.217 110.084 108.800 0.112 0.000 2.772 615 G HA2 0.320 4.280 3.960 0.000 0.000 0.284 615 G HA3 0.320 4.280 3.960 0.000 0.000 0.284 615 G C -1.579 173.325 174.900 0.007 0.000 1.217 615 G CA -0.662 44.503 45.100 0.108 0.000 0.831 615 G HN 0.588 nan 8.290 nan 0.000 0.523 616 Q N -0.873 118.925 119.800 -0.002 0.000 2.389 616 Q HA 0.619 4.959 4.340 0.000 0.000 0.277 616 Q C -1.690 174.284 176.000 -0.044 0.000 1.082 616 Q CA -0.813 54.950 55.803 -0.067 0.000 0.810 616 Q CB 2.569 31.270 28.738 -0.062 0.000 1.374 616 Q HN 0.575 nan 8.270 nan 0.000 0.422 617 L N 3.050 124.224 121.223 -0.081 0.000 2.313 617 L HA 0.587 4.927 4.340 0.000 0.000 0.282 617 L C 0.071 176.925 176.870 -0.027 0.000 1.092 617 L CA 0.677 55.505 54.840 -0.020 0.000 0.831 617 L CB 0.697 42.742 42.059 -0.024 0.000 1.159 617 L HN 0.720 nan 8.230 nan 0.000 0.442 618 G N 4.117 112.941 108.800 0.041 0.000 2.543 618 G HA2 0.353 4.314 3.960 0.000 0.000 0.267 618 G HA3 0.353 4.314 3.960 0.000 0.000 0.267 618 G C -0.628 174.326 174.900 0.090 0.000 1.406 618 G CA -0.628 44.503 45.100 0.051 0.000 1.048 618 G HN 0.667 nan 8.290 nan 0.000 0.548 619 E N -0.368 119.886 120.200 0.090 0.000 2.318 619 E HA 0.121 4.471 4.350 0.000 0.000 0.265 619 E C 0.006 176.645 176.600 0.065 0.000 1.069 619 E CA -0.439 56.024 56.400 0.105 0.000 0.893 619 E CB 0.835 30.592 29.700 0.095 0.000 1.076 619 E HN 0.634 nan 8.360 nan 0.000 0.414 620 N N 2.051 120.781 118.700 0.051 0.000 2.699 620 N HA -0.263 4.477 4.740 0.000 0.000 0.256 620 N C -0.763 174.712 175.510 -0.057 0.000 0.993 620 N CA 0.039 53.080 53.050 -0.014 0.000 0.759 620 N CB -0.751 37.721 38.487 -0.024 0.000 0.906 620 N HN 0.575 nan 8.380 nan 0.000 0.541 621 N N -0.696 117.964 118.700 -0.067 0.000 2.741 621 N HA -0.233 4.507 4.740 0.000 0.000 0.250 621 N C -0.209 175.340 175.510 0.066 0.000 1.115 621 N CA 1.583 54.529 53.050 -0.174 0.000 0.724 621 N CB -0.987 37.056 38.487 -0.741 0.000 1.090 621 N HN 0.814 nan 8.380 nan 0.000 0.558 622 E N 0.712 120.969 120.200 0.095 0.000 2.313 622 E HA 0.329 4.679 4.350 0.000 0.000 0.276 622 E C -0.303 176.352 176.600 0.091 0.000 1.031 622 E CA -0.359 56.104 56.400 0.105 0.000 0.857 622 E CB 0.612 30.350 29.700 0.064 0.000 1.040 622 E HN 0.214 nan 8.360 nan 0.000 0.408 623 L N 5.488 126.717 121.223 0.010 0.000 2.276 623 L HA 0.420 4.760 4.340 0.000 0.000 0.286 623 L C 0.158 176.988 176.870 -0.066 0.000 1.024 623 L CA -0.572 54.197 54.840 -0.119 0.000 0.826 623 L CB 1.071 42.821 42.059 -0.515 0.000 1.211 623 L HN 0.490 nan 8.230 nan 0.000 0.422 624 R N 3.746 124.244 120.500 -0.004 0.000 2.265 624 R HA 0.262 4.602 4.340 0.000 0.000 0.314 624 R C 0.834 177.178 176.300 0.074 0.000 1.053 624 R CA -0.479 55.643 56.100 0.037 0.000 0.931 624 R CB 1.298 31.620 30.300 0.036 0.000 1.024 624 R HN 0.672 nan 8.270 nan 0.000 0.457 625 L N 1.419 122.706 121.223 0.108 0.000 2.465 625 L HA -0.027 4.313 4.340 0.000 0.000 0.224 625 L C 0.354 177.288 176.870 0.107 0.000 1.145 625 L CA 1.003 55.933 54.840 0.149 0.000 0.834 625 L CB -0.216 41.942 42.059 0.164 0.000 0.944 625 L HN 0.598 nan 8.230 nan 0.000 0.451 626 T N -0.480 114.122 114.554 0.081 0.000 2.856 626 T HA 0.371 4.721 4.350 0.000 0.000 0.283 626 T C 0.255 174.995 174.700 0.067 0.000 1.008 626 T CA -0.572 61.570 62.100 0.070 0.000 0.997 626 T CB 1.897 70.803 68.868 0.064 0.000 0.992 626 T HN 0.049 nan 8.240 nan 0.000 0.454 627 R N 2.090 122.638 120.500 0.079 0.000 3.785 627 R HA 0.203 4.543 4.340 0.000 0.000 0.255 627 R C 0.038 176.460 176.300 0.203 0.000 1.485 627 R CA -0.243 55.926 56.100 0.116 0.000 1.555 627 R CB 0.071 30.420 30.300 0.082 0.000 1.362 627 R HN 0.662 nan 8.270 nan 0.000 0.702 628 D N 0.098 120.578 120.400 0.134 0.000 2.394 628 D HA -0.024 4.616 4.640 0.000 0.000 0.226 628 D C 0.667 177.016 176.300 0.082 0.000 0.990 628 D CA -0.092 53.965 54.000 0.094 0.000 0.902 628 D CB -0.130 40.705 40.800 0.058 0.000 1.038 628 D HN 0.141 nan 8.370 nan 0.000 0.499 629 A N 1.124 124.002 122.820 0.096 0.000 2.515 629 A HA 0.293 4.613 4.320 0.000 0.000 0.276 629 A C 0.219 177.851 177.584 0.080 0.000 1.104 629 A CA 0.434 52.518 52.037 0.079 0.000 0.822 629 A CB -1.157 17.887 19.000 0.073 0.000 1.016 629 A HN 0.373 nan 8.150 nan 0.000 0.530 630 I N 1.091 121.666 120.570 0.008 0.000 3.239 630 I HA 0.661 4.831 4.170 0.000 0.000 0.314 630 I C 0.016 176.108 176.117 -0.041 0.000 1.126 630 I CA -0.806 60.450 61.300 -0.074 0.000 0.973 630 I CB 2.560 40.447 38.000 -0.189 0.000 1.252 630 I HN 0.887 nan 8.210 nan 0.000 0.463 631 E N 1.297 121.454 120.200 -0.072 0.000 2.432 631 E HA 0.459 4.809 4.350 0.000 0.000 0.279 631 E C -2.997 173.556 176.600 -0.078 0.000 1.099 631 E CA -1.862 54.519 56.400 -0.032 0.000 0.859 631 E CB 1.519 31.246 29.700 0.045 0.000 1.402 631 E HN 0.087 nan 8.360 nan 0.000 0.451 632 P HA 0.235 nan 4.420 nan 0.000 0.287 632 P C -0.588 176.670 177.300 -0.070 0.000 1.294 632 P CA -0.414 62.645 63.100 -0.067 0.000 0.776 632 P CB 0.532 32.215 31.700 -0.027 0.000 0.889 633 c N 3.265 121.751 118.600 -0.190 0.000 2.563 633 c HA 0.174 4.744 4.570 0.000 0.000 0.411 633 c C 1.080 175.181 174.090 0.018 0.000 1.386 633 c CA 0.569 56.734 56.329 -0.272 0.000 1.703 633 c CB -1.278 41.006 42.510 -0.377 0.000 2.596 633 c HN 0.552 nan 8.230 nan 0.000 0.605 634 T N 2.251 116.955 114.554 0.250 0.000 2.907 634 T HA 0.530 4.880 4.350 0.000 0.000 0.290 634 T C -0.220 174.623 174.700 0.239 0.000 1.066 634 T CA -0.560 61.671 62.100 0.217 0.000 1.012 634 T CB 1.334 70.331 68.868 0.214 0.000 1.184 634 T HN 0.428 nan 8.240 nan 0.000 0.522 635 V N 0.917 120.919 119.914 0.146 0.000 2.785 635 V HA 0.566 4.686 4.120 0.000 0.000 0.300 635 V C 1.242 177.399 176.094 0.105 0.000 1.062 635 V CA 0.079 62.450 62.300 0.118 0.000 1.029 635 V CB 0.794 32.662 31.823 0.076 0.000 1.024 635 V HN 1.269 nan 8.190 nan 0.000 0.477 636 G N 2.085 110.937 108.800 0.086 0.000 2.359 636 G HA2 -0.273 3.687 3.960 0.000 0.000 0.298 636 G HA3 -0.273 3.687 3.960 0.000 0.000 0.298 636 G C -0.133 174.785 174.900 0.031 0.000 1.030 636 G CA 0.563 45.694 45.100 0.051 0.000 1.149 636 G HN 1.308 nan 8.290 nan 0.000 0.512 637 H N 0.808 119.821 119.070 -0.095 0.000 2.800 637 H HA 0.633 5.189 4.556 -0.000 0.000 0.291 637 H C 0.659 175.839 175.328 -0.247 0.000 1.076 637 H CA -0.221 55.680 56.048 -0.245 0.000 1.452 637 H CB 0.461 29.864 29.762 -0.598 0.000 1.461 637 H HN 0.423 nan 8.280 nan 0.000 0.488 638 R N 5.006 125.131 120.500 -0.624 0.000 2.502 638 R HA 0.507 4.847 4.340 0.000 0.000 0.300 638 R C -0.764 175.187 176.300 -0.581 0.000 0.984 638 R CA -1.073 54.724 56.100 -0.503 0.000 0.882 638 R CB 1.441 31.666 30.300 -0.125 0.000 1.180 638 R HN 0.563 nan 8.270 nan 0.000 0.444 639 R N 2.407 122.481 120.500 -0.710 0.000 2.668 639 R HA 0.354 4.694 4.340 0.000 0.000 0.272 639 R C -1.499 174.401 176.300 -0.666 0.000 1.019 639 R CA -0.895 54.807 56.100 -0.663 0.000 0.894 639 R CB 1.706 31.514 30.300 -0.821 0.000 1.228 639 R HN 0.520 nan 8.270 nan 0.000 0.460 640 Y N 1.634 121.604 120.300 -0.551 0.000 2.326 640 Y HA 0.492 5.042 4.550 0.000 0.000 0.331 640 Y C -0.358 175.316 175.900 -0.375 0.000 0.962 640 Y CA -0.515 57.406 58.100 -0.300 0.000 1.167 640 Y CB 1.430 39.684 38.460 -0.342 0.000 1.148 640 Y HN 0.380 nan 8.280 nan 0.000 0.463 641 F N 0.893 121.065 119.950 0.370 0.000 2.495 641 F HA 0.408 4.935 4.527 -0.000 0.000 0.327 641 F C 0.523 176.604 175.800 0.469 0.000 1.103 641 F CA -1.149 57.063 58.000 0.352 0.000 0.949 641 F CB 1.750 40.878 39.000 0.214 0.000 1.142 641 F HN 0.279 nan 8.300 nan 0.000 0.457 642 T N 3.603 118.485 114.554 0.547 0.000 2.902 642 T HA 0.106 4.456 4.350 0.000 0.000 0.301 642 T C -1.041 173.863 174.700 0.341 0.000 1.012 642 T CA 0.679 62.920 62.100 0.235 0.000 1.151 642 T CB -0.206 68.725 68.868 0.105 0.000 0.946 642 T HN 0.382 nan 8.240 nan 0.000 0.542 643 F N 2.864 122.847 119.950 0.054 0.000 2.915 643 F HA 0.499 5.026 4.527 0.000 0.000 0.350 643 F C 0.589 176.444 175.800 0.092 0.000 1.248 643 F CA 0.308 58.410 58.000 0.171 0.000 1.084 643 F CB 0.390 39.566 39.000 0.294 0.000 1.391 643 F HN 0.845 nan 8.300 nan 0.000 0.548 644 G N 3.970 112.440 108.800 -0.551 0.000 2.543 644 G HA2 -0.231 3.729 3.960 0.000 0.000 0.286 644 G HA3 -0.231 3.729 3.960 0.000 0.000 0.286 644 G C 0.944 175.675 174.900 -0.281 0.000 1.153 644 G CA 0.139 44.973 45.100 -0.444 0.000 0.968 644 G HN 1.623 nan 8.290 nan 0.000 0.544 645 G N 0.726 109.438 108.800 -0.148 0.000 3.233 645 G HA2 0.664 4.624 3.960 0.000 0.000 0.234 645 G HA3 0.664 4.624 3.960 0.000 0.000 0.234 645 G C 0.605 175.433 174.900 -0.121 0.000 1.137 645 G CA 1.450 46.477 45.100 -0.121 0.000 0.763 645 G HN 1.722 nan 8.290 nan 0.000 0.549 646 G N -0.751 107.980 108.800 -0.115 0.000 3.137 646 G HA2 0.570 4.530 3.960 0.000 0.000 0.196 646 G HA3 0.570 4.530 3.960 0.000 0.000 0.196 646 G C -1.654 173.103 174.900 -0.238 0.000 1.135 646 G CA -0.817 44.205 45.100 -0.130 0.000 0.803 646 G HN 0.036 nan 8.290 nan 0.000 0.619 647 Y N -1.776 118.665 120.300 0.236 0.000 2.545 647 Y HA 0.624 5.174 4.550 0.000 0.000 0.348 647 Y C -0.301 175.751 175.900 0.253 0.000 1.002 647 Y CA -0.888 57.382 58.100 0.284 0.000 1.039 647 Y CB 2.513 41.142 38.460 0.283 0.000 1.271 647 Y HN 0.362 nan 8.280 nan 0.000 0.467 648 V N 3.393 123.559 119.914 0.420 0.000 2.417 648 V HA 0.412 4.532 4.120 0.000 0.000 0.291 648 V C -1.621 174.517 176.094 0.074 0.000 1.024 648 V CA -0.640 61.740 62.300 0.134 0.000 0.861 648 V CB 0.799 32.664 31.823 0.071 0.000 0.985 648 V HN 0.687 nan 8.190 nan 0.000 0.436 649 Y N 7.135 127.130 120.300 -0.508 0.000 2.323 649 Y HA 0.701 5.251 4.550 0.000 0.000 0.331 649 Y C -1.105 174.415 175.900 -0.634 0.000 1.092 649 Y CA -1.047 56.656 58.100 -0.662 0.000 1.150 649 Y CB 1.421 39.265 38.460 -1.027 0.000 1.200 649 Y HN 0.603 nan 8.280 nan 0.000 0.472 650 F N 3.559 122.844 119.950 -1.108 0.000 2.563 650 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 650 F C -0.522 174.645 175.800 -1.055 0.000 1.076 650 F CA -0.895 56.647 58.000 -0.764 0.000 0.921 650 F CB 2.191 41.063 39.000 -0.214 0.000 1.209 650 F HN 0.481 nan 8.300 nan 0.000 0.462 651 E N 1.440 121.385 120.200 -0.424 0.000 2.304 651 E HA 0.281 4.631 4.350 0.000 0.000 0.277 651 E C -1.002 175.589 176.600 -0.015 0.000 0.898 651 E CA -0.427 55.791 56.400 -0.303 0.000 0.764 651 E CB 1.118 30.674 29.700 -0.240 0.000 1.216 651 E HN 0.581 nan 8.360 nan 0.000 0.419 652 E N 2.782 123.013 120.200 0.052 0.000 2.476 652 E HA -0.264 4.086 4.350 0.000 0.000 0.251 652 E C -0.912 175.808 176.600 0.200 0.000 1.130 652 E CA 1.401 57.872 56.400 0.118 0.000 0.736 652 E CB -1.783 27.990 29.700 0.122 0.000 1.298 652 E HN 0.803 nan 8.360 nan 0.000 0.400 653 Y N -3.855 116.583 120.300 0.231 0.000 3.689 653 Y HA -0.277 4.273 4.550 -0.000 0.000 0.221 653 Y C 0.562 176.626 175.900 0.275 0.000 1.247 653 Y CA 0.778 58.948 58.100 0.117 0.000 1.671 653 Y CB -1.656 36.744 38.460 -0.100 0.000 1.521 653 Y HN 0.440 nan 8.280 nan 0.000 0.632 654 A N -0.466 122.594 122.820 0.401 0.000 2.422 654 A HA 0.625 4.945 4.320 0.000 0.000 0.302 654 A C -0.952 176.601 177.584 -0.053 0.000 1.041 654 A CA -0.866 51.328 52.037 0.263 0.000 0.708 654 A CB 0.778 19.858 19.000 0.134 0.000 1.257 654 A HN 0.327 nan 8.150 nan 0.000 0.414 655 Y N 2.202 122.238 120.300 -0.439 0.000 2.610 655 Y HA 0.282 4.832 4.550 0.000 0.000 0.332 655 Y C 1.284 176.851 175.900 -0.556 0.000 1.201 655 Y CA 1.571 58.995 58.100 -1.127 0.000 1.465 655 Y CB 1.096 39.176 38.460 -0.633 0.000 1.283 655 Y HN 0.727 nan 8.280 nan 0.000 0.563 656 S N 3.291 118.447 115.700 -0.905 0.000 2.979 656 S HA 0.197 4.667 4.470 0.000 0.000 0.243 656 S C -0.825 173.639 174.600 -0.225 0.000 1.036 656 S CA 0.777 58.788 58.200 -0.315 0.000 0.846 656 S CB -0.109 63.023 63.200 -0.112 0.000 0.806 656 S HN 0.982 nan 8.310 nan 0.000 0.568 657 H N -1.197 117.449 119.070 -0.707 0.000 2.894 657 H HA 0.597 5.153 4.556 -0.000 0.000 0.282 657 H C -1.303 173.855 175.328 -0.283 0.000 1.448 657 H CA -0.976 54.865 56.048 -0.346 0.000 1.158 657 H CB 0.325 30.050 29.762 -0.062 0.000 1.818 657 H HN 0.237 nan 8.280 nan 0.000 0.493 658 Q N 0.136 119.999 119.800 0.105 0.000 2.195 658 Q HA 0.756 5.096 4.340 0.000 0.000 0.250 658 Q C -0.949 175.240 176.000 0.315 0.000 0.988 658 Q CA -0.933 54.970 55.803 0.167 0.000 0.911 658 Q CB 2.402 31.310 28.738 0.283 0.000 1.258 658 Q HN 0.606 nan 8.270 nan 0.000 0.475 659 L N -3.290 118.103 121.223 0.285 0.000 2.720 659 L HA 0.694 5.034 4.340 0.000 0.000 0.261 659 L C -0.776 176.243 176.870 0.248 0.000 1.046 659 L CA -1.087 53.922 54.840 0.282 0.000 0.886 659 L CB 1.785 44.036 42.059 0.319 0.000 1.493 659 L HN 0.460 nan 8.230 nan 0.000 0.407 660 S N -0.671 115.145 115.700 0.194 0.000 2.632 660 S HA 0.466 4.936 4.470 0.000 0.000 0.271 660 S C 0.920 175.639 174.600 0.200 0.000 1.260 660 S CA -0.529 57.763 58.200 0.153 0.000 1.010 660 S CB 1.255 64.517 63.200 0.104 0.000 0.965 660 S HN 0.782 nan 8.310 nan 0.000 0.534 661 R N 1.827 122.426 120.500 0.165 0.000 2.189 661 R HA -0.047 4.293 4.340 0.000 0.000 0.223 661 R C 2.136 178.521 176.300 0.142 0.000 1.092 661 R CA 1.098 57.337 56.100 0.231 0.000 0.989 661 R CB -0.567 29.816 30.300 0.139 0.000 0.876 661 R HN 0.678 nan 8.270 nan 0.000 0.457 662 A N 1.364 124.242 122.820 0.096 0.000 2.125 662 A HA -0.159 4.161 4.320 0.000 0.000 0.219 662 A C 1.353 178.963 177.584 0.043 0.000 1.156 662 A CA 1.319 53.391 52.037 0.058 0.000 0.671 662 A CB -0.137 18.891 19.000 0.048 0.000 0.794 662 A HN 0.184 nan 8.150 nan 0.000 0.459 663 D N -0.534 119.903 120.400 0.062 0.000 2.355 663 D HA 0.074 4.715 4.640 0.000 0.000 0.218 663 D C 0.106 176.388 176.300 -0.030 0.000 1.004 663 D CA 0.461 54.478 54.000 0.029 0.000 0.880 663 D CB 0.222 41.062 40.800 0.067 0.000 0.911 663 D HN 0.259 nan 8.370 nan 0.000 0.528 664 I N 1.438 121.984 120.570 -0.039 0.000 2.441 664 I HA 0.069 4.239 4.170 0.000 0.000 0.295 664 I C 0.942 177.009 176.117 -0.084 0.000 0.994 664 I CA -0.630 60.590 61.300 -0.134 0.000 1.144 664 I CB 1.432 39.297 38.000 -0.226 0.000 1.314 664 I HN -0.223 nan 8.210 nan 0.000 0.445 665 T N 2.026 116.517 114.554 -0.105 0.000 2.919 665 T HA 0.335 4.685 4.350 0.000 0.000 0.302 665 T C 0.231 174.888 174.700 -0.072 0.000 1.031 665 T CA -0.310 61.746 62.100 -0.073 0.000 1.127 665 T CB 0.378 69.201 68.868 -0.075 0.000 0.952 665 T HN 0.589 nan 8.240 nan 0.000 0.540 666 T N 3.299 117.823 114.554 -0.049 0.000 2.829 666 T HA 0.583 4.933 4.350 0.000 0.000 0.282 666 T C 0.141 174.802 174.700 -0.064 0.000 0.990 666 T CA -0.709 61.361 62.100 -0.051 0.000 1.028 666 T CB 1.052 69.904 68.868 -0.028 0.000 0.951 666 T HN 0.920 nan 8.240 nan 0.000 0.460 667 V N 0.353 120.215 119.914 -0.087 0.000 2.769 667 V HA 0.886 5.007 4.120 0.000 0.000 0.312 667 V C -0.102 175.901 176.094 -0.151 0.000 1.061 667 V CA -0.904 61.337 62.300 -0.098 0.000 0.931 667 V CB 1.944 33.711 31.823 -0.093 0.000 1.010 667 V HN 0.774 nan 8.190 nan 0.000 0.433 668 S N 1.264 116.867 115.700 -0.163 0.000 2.549 668 S HA 0.611 5.081 4.470 0.000 0.000 0.297 668 S C 0.939 175.366 174.600 -0.288 0.000 1.115 668 S CA 0.200 58.224 58.200 -0.293 0.000 1.059 668 S CB 1.766 64.853 63.200 -0.190 0.000 1.046 668 S HN 1.330 nan 8.310 nan 0.000 0.506 669 T N 1.068 115.328 114.554 -0.489 0.000 3.069 669 T HA 0.363 4.713 4.350 0.000 0.000 0.252 669 T C -0.007 174.656 174.700 -0.061 0.000 1.053 669 T CA -0.134 61.813 62.100 -0.254 0.000 0.964 669 T CB -0.383 68.347 68.868 -0.230 0.000 1.005 669 T HN 0.353 nan 8.240 nan 0.000 0.532 670 F N 1.496 121.452 119.950 0.010 0.000 2.399 670 F HA 0.619 5.147 4.527 0.000 0.000 0.342 670 F C 0.292 176.103 175.800 0.019 0.000 1.106 670 F CA -2.852 55.159 58.000 0.019 0.000 1.196 670 F CB 0.177 39.191 39.000 0.024 0.000 1.163 670 F HN -0.068 nan 8.300 nan 0.000 0.547 671 I N 3.007 123.714 120.570 0.228 0.000 2.336 671 I HA 0.186 4.356 4.170 0.000 0.000 0.292 671 I C 0.138 176.326 176.117 0.118 0.000 0.991 671 I CA -0.379 61.000 61.300 0.132 0.000 1.227 671 I CB 0.568 38.626 38.000 0.098 0.000 1.366 671 I HN 0.439 nan 8.210 nan 0.000 0.466 672 D N 5.597 126.053 120.400 0.093 0.000 2.357 672 D HA 0.364 5.004 4.640 0.000 0.000 0.242 672 D C -0.651 175.681 176.300 0.053 0.000 1.153 672 D CA 0.046 54.089 54.000 0.071 0.000 0.918 672 D CB 1.690 42.526 40.800 0.060 0.000 1.181 672 D HN 0.160 nan 8.370 nan 0.000 0.435 673 L N 2.188 123.435 121.223 0.039 0.000 2.676 673 L HA 0.194 4.534 4.340 0.000 0.000 0.262 673 L C -1.392 175.487 176.870 0.016 0.000 0.965 673 L CA -0.538 54.320 54.840 0.029 0.000 0.920 673 L CB 1.252 43.330 42.059 0.032 0.000 1.260 673 L HN 0.145 nan 8.230 nan 0.000 0.422 674 N N 5.860 124.569 118.700 0.014 0.000 2.678 674 N HA 0.387 5.127 4.740 0.000 0.000 0.231 674 N C -1.085 174.427 175.510 0.003 0.000 1.038 674 N CA -0.397 52.658 53.050 0.008 0.000 0.932 674 N CB 0.349 38.842 38.487 0.011 0.000 1.176 674 N HN 0.456 nan 8.380 nan 0.000 0.511 675 I N 2.287 122.855 120.570 -0.003 0.000 2.396 675 I HA 0.308 4.478 4.170 0.000 0.000 0.292 675 I C 0.560 176.673 176.117 -0.008 0.000 0.999 675 I CA -0.315 60.980 61.300 -0.008 0.000 1.310 675 I CB 0.874 38.863 38.000 -0.018 0.000 1.404 675 I HN 0.461 nan 8.210 nan 0.000 0.496 676 T N 3.708 118.259 114.554 -0.005 0.000 2.907 676 T HA 0.657 5.007 4.350 0.000 0.000 0.292 676 T C -0.118 174.580 174.700 -0.003 0.000 1.043 676 T CA -0.983 61.115 62.100 -0.004 0.000 1.003 676 T CB 1.961 70.829 68.868 -0.000 0.000 1.084 676 T HN 0.345 nan 8.240 nan 0.000 0.483 677 M N 1.869 121.468 119.600 -0.002 0.000 2.241 677 M HA 0.327 4.807 4.480 0.000 0.000 0.335 677 M C -0.216 176.088 176.300 0.007 0.000 1.122 677 M CA -0.874 54.427 55.300 0.001 0.000 1.164 677 M CB 0.597 33.199 32.600 0.002 0.000 1.459 677 M HN 0.552 nan 8.290 nan 0.000 0.461 678 L N 3.863 125.093 121.223 0.011 0.000 2.361 678 L HA 0.146 4.486 4.340 0.000 0.000 0.278 678 L C 0.332 177.217 176.870 0.025 0.000 1.113 678 L CA -0.033 54.817 54.840 0.017 0.000 0.849 678 L CB 0.154 42.226 42.059 0.022 0.000 1.155 678 L HN 0.588 nan 8.230 nan 0.000 0.452 679 E N 3.502 123.718 120.200 0.026 0.000 2.371 679 E HA 0.124 4.474 4.350 0.000 0.000 0.257 679 E C -0.846 175.787 176.600 0.054 0.000 1.134 679 E CA -0.516 55.903 56.400 0.032 0.000 0.919 679 E CB 0.414 30.129 29.700 0.025 0.000 1.025 679 E HN 0.529 nan 8.360 nan 0.000 0.438 680 D N 0.680 121.109 120.400 0.047 0.000 2.449 680 D HA 0.130 4.770 4.640 0.000 0.000 0.236 680 D C -0.408 175.935 176.300 0.072 0.000 1.149 680 D CA 0.729 54.764 54.000 0.058 0.000 0.878 680 D CB 0.172 40.988 40.800 0.026 0.000 1.198 680 D HN 0.501 nan 8.370 nan 0.000 0.446 681 H N -0.356 118.688 119.070 -0.042 0.000 2.894 681 H HA 0.359 4.915 4.556 0.000 0.000 0.367 681 H C -1.388 173.817 175.328 -0.204 0.000 1.144 681 H CA -0.745 55.206 56.048 -0.163 0.000 1.180 681 H CB 1.403 31.015 29.762 -0.251 0.000 1.758 681 H HN 0.284 nan 8.280 nan 0.000 0.541 682 E N 3.881 123.591 120.200 -0.817 0.000 2.171 682 E HA 0.343 4.693 4.350 0.000 0.000 0.271 682 E C -1.384 174.877 176.600 -0.565 0.000 0.916 682 E CA -0.771 55.368 56.400 -0.435 0.000 0.774 682 E CB 0.887 30.439 29.700 -0.246 0.000 1.128 682 E HN 0.380 nan 8.360 nan 0.000 0.403 683 F N 4.271 124.200 119.950 -0.034 0.000 2.385 683 F HA 0.263 4.790 4.527 0.000 0.000 0.360 683 F C 0.140 175.944 175.800 0.007 0.000 1.122 683 F CA -0.873 57.146 58.000 0.033 0.000 1.090 683 F CB 1.199 40.250 39.000 0.086 0.000 1.150 683 F HN 0.213 nan 8.300 nan 0.000 0.472 684 V N 1.549 121.539 119.914 0.127 0.000 2.743 684 V HA 0.645 4.765 4.120 0.000 0.000 0.301 684 V C -2.264 173.890 176.094 0.099 0.000 1.057 684 V CA -2.309 60.040 62.300 0.081 0.000 1.006 684 V CB 0.465 32.305 31.823 0.028 0.000 1.024 684 V HN 0.513 nan 8.190 nan 0.000 0.473 685 P HA 0.459 nan 4.420 nan 0.000 0.267 685 P C -1.026 176.309 177.300 0.058 0.000 1.200 685 P CA 0.029 63.168 63.100 0.065 0.000 0.772 685 P CB 0.397 32.127 31.700 0.050 0.000 0.855 686 L N 1.911 123.168 121.223 0.057 0.000 2.639 686 L HA 0.358 4.698 4.340 0.000 0.000 0.264 686 L C -1.109 175.781 176.870 0.032 0.000 0.948 686 L CA -0.090 54.776 54.840 0.043 0.000 0.912 686 L CB 1.706 43.797 42.059 0.053 0.000 1.294 686 L HN 0.354 nan 8.230 nan 0.000 0.412 687 E N 3.177 123.387 120.200 0.017 0.000 2.288 687 E HA 0.456 4.806 4.350 0.000 0.000 0.268 687 E C 0.001 176.571 176.600 -0.049 0.000 0.885 687 E CA -0.861 55.545 56.400 0.011 0.000 0.767 687 E CB 2.611 32.335 29.700 0.041 0.000 1.220 687 E HN 0.419 nan 8.360 nan 0.000 0.427 688 V N 1.419 121.277 119.914 -0.095 0.000 2.346 688 V HA -0.066 4.054 4.120 0.000 0.000 0.244 688 V C -0.090 175.699 176.094 -0.509 0.000 1.037 688 V CA 1.223 63.329 62.300 -0.322 0.000 1.029 688 V CB -0.199 31.412 31.823 -0.354 0.000 0.663 688 V HN 0.538 nan 8.190 nan 0.000 0.454 689 Y N -0.311 120.013 120.300 0.040 0.000 2.442 689 Y HA 0.513 5.063 4.550 0.000 0.000 0.344 689 Y C 0.483 176.414 175.900 0.051 0.000 0.976 689 Y CA -0.988 57.138 58.100 0.043 0.000 1.040 689 Y CB 1.553 40.035 38.460 0.036 0.000 1.228 689 Y HN 0.032 nan 8.280 nan 0.000 0.451 690 T N -1.666 113.019 114.554 0.218 0.000 2.874 690 T HA 0.248 4.598 4.350 0.000 0.000 0.281 690 T C 1.193 175.976 174.700 0.140 0.000 0.994 690 T CA -0.834 61.377 62.100 0.184 0.000 1.015 690 T CB 1.160 70.180 68.868 0.252 0.000 1.028 690 T HN 0.872 nan 8.240 nan 0.000 0.523 691 R N 0.384 120.907 120.500 0.039 0.000 2.159 691 R HA -0.184 4.156 4.340 0.000 0.000 0.237 691 R C 1.519 177.718 176.300 -0.168 0.000 1.131 691 R CA 1.899 57.936 56.100 -0.105 0.000 0.982 691 R CB -1.023 29.148 30.300 -0.215 0.000 0.868 691 R HN 0.826 nan 8.270 nan 0.000 0.453 692 H N 0.818 119.916 119.070 0.046 0.000 2.363 692 H HA 0.031 4.587 4.556 0.000 0.000 0.301 692 H C 1.736 177.089 175.328 0.042 0.000 1.074 692 H CA 1.643 57.714 56.048 0.039 0.000 1.354 692 H CB -0.046 29.737 29.762 0.036 0.000 1.397 692 H HN 0.430 nan 8.280 nan 0.000 0.516 693 E N 0.537 120.847 120.200 0.182 0.000 2.077 693 E HA -0.141 4.209 4.350 0.000 0.000 0.193 693 E C 2.024 178.657 176.600 0.055 0.000 0.989 693 E CA 1.204 57.682 56.400 0.131 0.000 0.800 693 E CB -0.083 29.735 29.700 0.197 0.000 0.746 693 E HN 0.458 nan 8.360 nan 0.000 0.452 694 I N 1.336 121.927 120.570 0.035 0.000 2.179 694 I HA -0.277 3.893 4.170 0.000 0.000 0.242 694 I C 2.669 178.775 176.117 -0.020 0.000 1.088 694 I CA 1.126 62.411 61.300 -0.025 0.000 1.357 694 I CB -0.289 37.700 38.000 -0.020 0.000 1.051 694 I HN 0.029 nan 8.210 nan 0.000 0.409 695 K N 0.738 121.131 120.400 -0.011 0.000 2.103 695 K HA -0.283 4.037 4.320 0.000 0.000 0.207 695 K C 1.815 178.422 176.600 0.012 0.000 1.048 695 K CA 1.905 58.188 56.287 -0.007 0.000 0.930 695 K CB -0.192 32.299 32.500 -0.015 0.000 0.716 695 K HN 0.331 nan 8.250 nan 0.000 0.444 696 D N 0.101 120.517 120.400 0.027 0.000 2.347 696 D HA -0.055 4.585 4.640 0.000 0.000 0.213 696 D C 1.460 177.765 176.300 0.009 0.000 0.985 696 D CA 0.813 54.830 54.000 0.028 0.000 0.879 696 D CB 0.246 41.076 40.800 0.049 0.000 0.919 696 D HN 0.317 nan 8.370 nan 0.000 0.526 697 S N -0.431 115.262 115.700 -0.012 0.000 2.469 697 S HA -0.000 4.470 4.470 0.000 0.000 0.238 697 S C 1.350 175.935 174.600 -0.026 0.000 0.998 697 S CA 0.384 58.562 58.200 -0.035 0.000 0.957 697 S CB -0.390 62.762 63.200 -0.081 0.000 0.764 697 S HN 0.209 nan 8.310 nan 0.000 0.514 698 G N 1.460 110.252 108.800 -0.013 0.000 2.349 698 G HA2 0.493 4.453 3.960 0.000 0.000 0.281 698 G HA3 0.493 4.453 3.960 0.000 0.000 0.281 698 G C 0.474 175.374 174.900 0.001 0.000 1.182 698 G CA -0.625 44.471 45.100 -0.008 0.000 0.899 698 G HN 0.234 nan 8.290 nan 0.000 0.455 699 L N 3.074 124.295 121.223 -0.003 0.000 2.010 699 L HA -0.027 4.313 4.340 0.000 0.000 0.219 699 L C 1.078 177.954 176.870 0.011 0.000 1.077 699 L CA 1.739 56.580 54.840 0.001 0.000 0.773 699 L CB -0.357 41.700 42.059 -0.005 0.000 0.892 699 L HN 0.458 nan 8.230 nan 0.000 0.436 700 L N -0.370 120.863 121.223 0.017 0.000 2.365 700 L HA 0.331 4.671 4.340 0.000 0.000 0.273 700 L C -0.820 176.080 176.870 0.050 0.000 1.000 700 L CA -0.603 54.256 54.840 0.032 0.000 0.819 700 L CB 1.711 43.792 42.059 0.037 0.000 1.284 700 L HN -0.015 nan 8.230 nan 0.000 0.418 701 D N 1.429 121.863 120.400 0.057 0.000 2.441 701 D HA 0.033 4.673 4.640 0.000 0.000 0.231 701 D C 0.474 176.836 176.300 0.104 0.000 1.073 701 D CA -0.354 53.689 54.000 0.072 0.000 0.850 701 D CB 1.110 41.936 40.800 0.044 0.000 1.062 701 D HN 0.449 nan 8.370 nan 0.000 0.524 702 Y N 3.412 123.715 120.300 0.005 0.000 2.139 702 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 702 Y C 1.931 177.837 175.900 0.011 0.000 1.179 702 Y CA 2.106 60.211 58.100 0.007 0.000 1.161 702 Y CB -0.390 38.076 38.460 0.009 0.000 0.970 702 Y HN 0.346 nan 8.280 nan 0.000 0.511 703 T N 0.445 114.962 114.554 -0.063 0.000 2.708 703 T HA -0.160 4.190 4.350 0.000 0.000 0.266 703 T C 1.678 176.301 174.700 -0.129 0.000 1.037 703 T CA 1.587 63.597 62.100 -0.151 0.000 1.146 703 T CB -0.155 68.693 68.868 -0.034 0.000 0.865 703 T HN 0.331 nan 8.240 nan 0.000 0.435 704 E N 0.810 120.977 120.200 -0.055 0.000 2.051 704 E HA -0.074 4.276 4.350 0.000 0.000 0.192 704 E C 2.494 179.065 176.600 -0.047 0.000 0.991 704 E CA 0.729 57.108 56.400 -0.034 0.000 0.799 704 E CB -0.846 28.853 29.700 -0.001 0.000 0.748 704 E HN 0.304 nan 8.360 nan 0.000 0.449 705 V N 1.848 121.732 119.914 -0.051 0.000 2.332 705 V HA -0.247 3.873 4.120 0.000 0.000 0.248 705 V C 2.442 178.482 176.094 -0.090 0.000 1.055 705 V CA 1.618 63.893 62.300 -0.042 0.000 1.038 705 V CB -0.418 31.406 31.823 0.002 0.000 0.651 705 V HN 0.206 nan 8.190 nan 0.000 0.450 706 Q N -0.508 119.164 119.800 -0.213 0.000 2.119 706 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 706 Q C 2.394 178.321 176.000 -0.120 0.000 0.972 706 Q CA 1.168 56.835 55.803 -0.226 0.000 0.847 706 Q CB -0.518 27.955 28.738 -0.442 0.000 0.903 706 Q HN 0.478 nan 8.270 nan 0.000 0.433 707 R N 0.993 121.430 120.500 -0.105 0.000 2.070 707 R HA -0.112 4.228 4.340 0.000 0.000 0.233 707 R C 2.203 178.493 176.300 -0.017 0.000 1.137 707 R CA 1.479 57.547 56.100 -0.054 0.000 0.945 707 R CB -0.200 30.073 30.300 -0.045 0.000 0.845 707 R HN 0.169 nan 8.270 nan 0.000 0.430 708 R N 0.201 120.698 120.500 -0.005 0.000 2.070 708 R HA -0.112 4.228 4.340 0.000 0.000 0.232 708 R C 1.912 178.252 176.300 0.068 0.000 1.138 708 R CA 2.003 58.123 56.100 0.034 0.000 0.936 708 R CB -0.319 30.005 30.300 0.039 0.000 0.839 708 R HN 0.206 nan 8.270 nan 0.000 0.429 709 N N 0.836 119.562 118.700 0.043 0.000 2.192 709 N HA -0.182 4.558 4.740 0.000 0.000 0.188 709 N C 1.357 176.912 175.510 0.074 0.000 1.013 709 N CA 1.346 54.427 53.050 0.053 0.000 0.863 709 N CB -0.101 38.387 38.487 0.002 0.000 0.990 709 N HN 0.421 nan 8.380 nan 0.000 0.430 710 Q N -0.526 119.300 119.800 0.043 0.000 2.444 710 Q HA 0.175 4.515 4.340 0.000 0.000 0.206 710 Q C 1.185 177.228 176.000 0.071 0.000 0.948 710 Q CA 0.138 55.969 55.803 0.048 0.000 0.946 710 Q CB 0.277 29.020 28.738 0.008 0.000 1.027 710 Q HN 0.383 nan 8.270 nan 0.000 0.513 711 L N -1.078 120.198 121.223 0.089 0.000 2.567 711 L HA -0.002 4.338 4.340 0.000 0.000 0.225 711 L C 1.762 178.699 176.870 0.111 0.000 1.119 711 L CA 0.061 54.940 54.840 0.066 0.000 0.871 711 L CB -0.062 42.015 42.059 0.030 0.000 1.036 711 L HN 0.285 nan 8.230 nan 0.000 0.459 712 H N 1.047 120.186 119.070 0.114 0.000 2.292 712 H HA -0.278 4.278 4.556 0.000 0.000 0.292 712 H C 1.805 177.266 175.328 0.221 0.000 1.100 712 H CA 2.521 58.714 56.048 0.241 0.000 1.238 712 H CB 0.178 30.047 29.762 0.177 0.000 1.355 712 H HN 0.276 nan 8.280 nan 0.000 0.484 713 D N -0.158 120.352 120.400 0.184 0.000 2.117 713 D HA -0.119 4.521 4.640 0.000 0.000 0.198 713 D C 2.379 178.682 176.300 0.006 0.000 0.982 713 D CA 1.174 55.230 54.000 0.093 0.000 0.828 713 D CB -0.207 40.651 40.800 0.096 0.000 0.967 713 D HN 0.414 nan 8.370 nan 0.000 0.464 714 L N 0.395 121.610 121.223 -0.014 0.000 2.275 714 L HA -0.083 4.257 4.340 0.000 0.000 0.215 714 L C 2.493 179.282 176.870 -0.136 0.000 1.119 714 L CA 0.779 55.585 54.840 -0.056 0.000 0.790 714 L CB -0.078 41.955 42.059 -0.044 0.000 0.919 714 L HN -0.067 nan 8.230 nan 0.000 0.443 715 R N -0.585 119.780 120.500 -0.224 0.000 2.062 715 R HA 0.073 4.413 4.340 0.000 0.000 0.218 715 R C 1.390 177.327 176.300 -0.604 0.000 1.161 715 R CA 0.918 56.713 56.100 -0.509 0.000 0.994 715 R CB -0.134 29.671 30.300 -0.825 0.000 0.888 715 R HN 0.156 nan 8.270 nan 0.000 0.442 716 F N 0.322 120.137 119.950 -0.225 0.000 2.645 716 F HA 0.464 4.991 4.527 0.000 0.000 0.300 716 F C 0.345 176.067 175.800 -0.131 0.000 1.115 716 F CA -0.464 57.411 58.000 -0.207 0.000 1.355 716 F CB 0.791 39.588 39.000 -0.337 0.000 1.026 716 F HN 0.006 nan 8.300 nan 0.000 0.536 717 A N -0.722 122.111 122.820 0.022 0.000 2.610 717 A HA 0.453 4.773 4.320 0.000 0.000 0.291 717 A C -1.722 175.864 177.584 0.004 0.000 1.086 717 A CA -0.790 51.265 52.037 0.031 0.000 0.677 717 A CB 1.155 20.191 19.000 0.060 0.000 1.278 717 A HN -0.031 nan 8.150 nan 0.000 0.414 718 D N 0.333 120.736 120.400 0.006 0.000 2.210 718 D HA 0.558 5.198 4.640 0.000 0.000 0.249 718 D C 0.286 176.585 176.300 -0.002 0.000 1.078 718 D CA -0.160 53.837 54.000 -0.005 0.000 0.875 718 D CB 1.157 41.953 40.800 -0.008 0.000 1.175 718 D HN 0.392 nan 8.370 nan 0.000 0.440 719 I N 1.499 122.065 120.570 -0.007 0.000 4.323 719 I HA 0.021 4.191 4.170 0.000 0.000 0.328 719 I C 1.007 177.117 176.117 -0.012 0.000 1.310 719 I CA -0.148 61.150 61.300 -0.004 0.000 1.186 719 I CB 0.554 38.554 38.000 -0.000 0.000 1.130 719 I HN 0.248 nan 8.210 nan 0.000 0.411 720 D N 0.611 121.001 120.400 -0.017 0.000 2.355 720 D HA 0.055 4.695 4.640 0.000 0.000 0.206 720 D C 0.621 176.900 176.300 -0.035 0.000 1.010 720 D CA 0.576 54.563 54.000 -0.021 0.000 0.875 720 D CB 0.392 41.182 40.800 -0.017 0.000 0.966 720 D HN 0.094 nan 8.370 nan 0.000 0.512 721 T N 1.594 116.124 114.554 -0.039 0.000 2.784 721 T HA 0.158 4.508 4.350 0.000 0.000 0.291 721 T C 0.483 175.123 174.700 -0.099 0.000 0.942 721 T CA -0.028 62.037 62.100 -0.059 0.000 1.161 721 T CB 1.544 70.386 68.868 -0.044 0.000 0.885 721 T HN -0.240 nan 8.240 nan 0.000 0.534 722 V N 6.482 126.292 119.914 -0.173 0.000 2.247 722 V HA 0.177 4.297 4.120 0.000 0.000 0.262 722 V C 1.611 177.396 176.094 -0.516 0.000 1.096 722 V CA -0.308 61.814 62.300 -0.297 0.000 0.895 722 V CB -0.267 31.360 31.823 -0.327 0.000 1.141 722 V HN 0.912 nan 8.190 nan 0.000 0.478 723 I N 2.716 123.126 120.570 -0.267 0.000 2.236 723 I HA -0.198 3.972 4.170 0.000 0.000 0.249 723 I C 1.212 177.264 176.117 -0.109 0.000 1.102 723 I CA 1.161 62.364 61.300 -0.162 0.000 1.365 723 I CB -0.379 37.588 38.000 -0.055 0.000 1.051 723 I HN 0.755 nan 8.210 nan 0.000 0.420 724 H N 0.000 119.073 119.070 0.004 0.000 2.539 724 H HA 0.000 4.556 4.556 0.000 0.000 0.296 724 H CA 0.000 56.050 56.048 0.003 0.000 1.023 724 H CB 0.000 29.763 29.762 0.002 0.000 1.292 724 H HN 0.000 nan 8.280 nan 0.000 0.496