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 3hvg_1_C DATA FIRST_RESID -4 DATA SEQUENCE TGSFVEMVDN LRGKSGQGYY VEMTVGSPPQ TLNILVDTGS SNFAVGAAPH DATA SEQUENCE PFLHRYYQRQ LSSTYRDLRK GVYVPYTQGK WEGELGTDLV SIPHGPNVTV DATA SEQUENCE RANIAAITES DKFFINGSNW EGILGLAYAE IARPDDSLEP FFDSLVKQTH DATA SEQUENCE VPNLFSLQLc GAXXXXXXXX XXXXVGGSMI IGGIDHSLYT GSLWYTPIRR DATA SEQUENCE EWYYEVIIVR VEINGQDLKM DcKEYNYDKS IVDSGTTNLR LPKKVFEAAV DATA SEQUENCE KSIKAASSTE KFPDGFWLGE QLVcWQAGTT PWNIFPVISL YLMGEVTNQS DATA SEQUENCE FRITILPQQY LRPVEXXXXX QDDcYKFAIS QSSTGTVMGA VIMEGFYVVF DATA SEQUENCE DRARKRIGFA VSAcHVHDEF RTAAVEGPFV TLDMEDcGYN 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 -4 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.778 174.700 0.131 0.000 1.109 -4 T CA 0.000 62.245 62.100 0.242 0.000 1.349 -4 T CB 0.000 68.935 68.868 0.112 0.000 0.612 -3 G N 0.937 109.867 108.800 0.217 0.000 2.565 -3 G HA2 0.578 4.537 3.960 -0.001 0.000 0.142 -3 G HA3 0.578 4.537 3.960 -0.001 0.000 0.142 -3 G C -1.398 173.525 174.900 0.039 0.000 1.181 -3 G CA -0.101 45.011 45.100 0.022 0.000 1.066 -3 G HN 0.860 nan 8.290 nan 0.000 0.530 -2 S N -0.162 115.429 115.700 -0.183 0.000 2.429 -2 S HA 0.667 5.137 4.470 -0.001 0.000 0.302 -2 S C -1.257 173.119 174.600 -0.375 0.000 1.115 -2 S CA -0.545 57.579 58.200 -0.126 0.000 1.095 -2 S CB 0.041 63.186 63.200 -0.092 0.000 0.987 -2 S HN 0.355 nan 8.310 nan 0.000 0.474 -1 F N 5.223 125.215 119.950 0.070 0.000 2.532 -1 F HA 0.208 4.734 4.527 -0.001 0.000 0.313 -1 F C 1.456 177.294 175.800 0.063 0.000 1.301 -1 F CA -0.744 57.301 58.000 0.076 0.000 1.154 -1 F CB 0.248 39.309 39.000 0.103 0.000 1.335 -1 F HN 0.529 nan 8.300 nan 0.000 0.542 0 V N -2.195 117.788 119.914 0.115 0.000 2.380 0 V HA -0.247 3.873 4.120 -0.001 0.000 0.251 0 V C 1.995 178.152 176.094 0.104 0.000 1.063 0 V CA 1.836 64.188 62.300 0.086 0.000 1.055 0 V CB -0.269 31.579 31.823 0.041 0.000 0.657 0 V HN 0.365 nan 8.190 nan 0.000 0.455 1 E N 0.165 120.442 120.200 0.128 0.000 2.150 1 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 1 E C 2.103 178.803 176.600 0.166 0.000 0.985 1 E CA 1.717 58.205 56.400 0.146 0.000 0.814 1 E CB -0.295 29.494 29.700 0.148 0.000 0.752 1 E HN 0.675 nan 8.360 nan 0.000 0.466 2 M N 0.194 119.900 119.600 0.176 0.000 2.534 2 M HA 0.036 4.515 4.480 -0.001 0.000 0.263 2 M C 0.623 176.988 176.300 0.109 0.000 1.152 2 M CA 0.031 55.426 55.300 0.159 0.000 1.145 2 M CB 0.544 33.251 32.600 0.178 0.000 1.333 2 M HN -0.233 nan 8.290 nan 0.000 0.477 3 V N 2.720 122.697 119.914 0.105 0.000 2.843 3 V HA -0.181 3.939 4.120 -0.001 0.000 0.305 3 V C 0.751 176.851 176.094 0.011 0.000 1.120 3 V CA 0.967 63.299 62.300 0.054 0.000 1.254 3 V CB -0.060 31.791 31.823 0.047 0.000 0.901 3 V HN 0.617 nan 8.190 nan 0.000 0.503 4 D N 2.843 123.238 120.400 -0.008 0.000 2.837 4 D HA -0.194 4.445 4.640 -0.001 0.000 0.230 4 D C 0.896 177.157 176.300 -0.065 0.000 1.152 4 D CA 1.165 55.144 54.000 -0.036 0.000 0.736 4 D CB -0.852 39.921 40.800 -0.045 0.000 1.084 4 D HN 0.924 nan 8.370 nan 0.000 0.429 5 N N -0.069 118.609 118.700 -0.038 0.000 2.322 5 N HA 0.036 4.776 4.740 -0.001 0.000 0.194 5 N C 0.373 175.873 175.510 -0.017 0.000 1.126 5 N CA 0.016 53.041 53.050 -0.043 0.000 0.845 5 N CB -0.034 38.481 38.487 0.047 0.000 0.976 5 N HN 0.377 nan 8.380 nan 0.000 0.475 6 L N 0.269 121.472 121.223 -0.033 0.000 2.334 6 L HA 0.582 4.922 4.340 -0.001 0.000 0.273 6 L C 0.311 177.105 176.870 -0.125 0.000 1.013 6 L CA -0.872 53.936 54.840 -0.054 0.000 0.816 6 L CB 1.703 43.766 42.059 0.008 0.000 1.278 6 L HN -0.069 nan 8.230 nan 0.000 0.431 7 R N 0.806 121.079 120.500 -0.377 0.000 2.836 7 R HA 0.857 5.196 4.340 -0.001 0.000 0.269 7 R C -0.723 175.126 176.300 -0.751 0.000 1.010 7 R CA -0.901 54.896 56.100 -0.505 0.000 0.930 7 R CB 2.403 32.389 30.300 -0.523 0.000 1.218 7 R HN 0.838 nan 8.270 nan 0.000 0.473 8 G N 0.677 109.221 108.800 -0.428 0.000 2.523 8 G HA2 0.299 4.259 3.960 -0.001 0.000 0.291 8 G HA3 0.299 4.259 3.960 -0.001 0.000 0.291 8 G C -1.532 173.320 174.900 -0.080 0.000 1.450 8 G CA -0.657 44.293 45.100 -0.251 0.000 0.790 8 G HN 0.097 nan 8.290 nan 0.000 0.496 9 K N 0.547 120.957 120.400 0.017 0.000 2.118 9 K HA 0.528 4.847 4.320 -0.001 0.000 0.267 9 K C 0.395 176.949 176.600 -0.077 0.000 0.991 9 K CA -0.488 55.791 56.287 -0.012 0.000 0.916 9 K CB 1.763 34.277 32.500 0.023 0.000 1.041 9 K HN 0.441 nan 8.250 nan 0.000 0.455 10 S N 0.405 116.063 115.700 -0.071 0.000 2.525 10 S HA 0.241 4.711 4.470 -0.001 0.000 0.285 10 S C 1.178 175.752 174.600 -0.044 0.000 1.283 10 S CA 1.364 59.521 58.200 -0.071 0.000 1.072 10 S CB -0.294 62.886 63.200 -0.033 0.000 0.867 10 S HN 0.799 nan 8.310 nan 0.000 0.492 11 G N 4.025 112.799 108.800 -0.045 0.000 2.225 11 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 11 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 11 G C 0.527 175.431 174.900 0.007 0.000 0.988 11 G CA 0.669 45.762 45.100 -0.012 0.000 0.625 11 G HN 0.696 nan 8.290 nan 0.000 0.527 12 Q N -0.259 119.549 119.800 0.014 0.000 2.217 12 Q HA 0.480 4.820 4.340 -0.001 0.000 0.217 12 Q C 1.007 177.140 176.000 0.221 0.000 0.844 12 Q CA 0.457 56.330 55.803 0.116 0.000 0.957 12 Q CB 1.521 30.323 28.738 0.107 0.000 1.127 12 Q HN 1.663 nan 8.270 nan 0.000 0.503 13 G N 0.435 109.252 108.800 0.029 0.000 2.587 13 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.686 13 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.686 13 G C -1.493 173.335 174.900 -0.120 0.000 1.236 13 G CA -1.059 44.025 45.100 -0.027 0.000 0.820 13 G HN 0.107 nan 8.290 nan 0.000 0.645 14 Y N 0.427 120.708 120.300 -0.031 0.000 2.320 14 Y HA 0.653 5.202 4.550 -0.001 0.000 0.334 14 Y C 0.758 176.622 175.900 -0.060 0.000 1.055 14 Y CA -0.047 58.007 58.100 -0.077 0.000 1.143 14 Y CB 1.528 39.939 38.460 -0.082 0.000 1.193 14 Y HN 0.785 nan 8.280 nan 0.000 0.477 15 Y N 0.404 120.764 120.300 0.099 0.000 2.576 15 Y HA 0.838 5.387 4.550 -0.001 0.000 0.346 15 Y C -1.757 174.182 175.900 0.066 0.000 1.018 15 Y CA -1.853 56.270 58.100 0.038 0.000 1.050 15 Y CB 1.072 39.584 38.460 0.086 0.000 1.280 15 Y HN 0.398 nan 8.280 nan 0.000 0.474 16 V N 1.558 121.637 119.914 0.275 0.000 2.789 16 V HA 0.401 4.521 4.120 -0.001 0.000 0.311 16 V C -0.977 175.247 176.094 0.216 0.000 1.073 16 V CA -0.796 61.610 62.300 0.176 0.000 0.921 16 V CB 1.813 33.672 31.823 0.061 0.000 1.009 16 V HN 1.000 nan 8.190 nan 0.000 0.426 17 E N 5.921 126.251 120.200 0.216 0.000 2.313 17 E HA 0.525 4.875 4.350 -0.001 0.000 0.276 17 E C -0.874 175.781 176.600 0.093 0.000 1.031 17 E CA -0.282 56.225 56.400 0.178 0.000 0.857 17 E CB 0.953 30.780 29.700 0.213 0.000 1.040 17 E HN 0.705 nan 8.360 nan 0.000 0.408 18 M N 2.209 121.845 119.600 0.061 0.000 2.593 18 M HA 0.299 4.778 4.480 -0.001 0.000 0.290 18 M C -0.724 175.591 176.300 0.025 0.000 1.244 18 M CA -1.007 54.302 55.300 0.014 0.000 0.857 18 M CB 2.505 35.096 32.600 -0.015 0.000 1.738 18 M HN 0.561 nan 8.290 nan 0.000 0.461 19 T N -0.218 114.344 114.554 0.014 0.000 2.823 19 T HA 0.765 5.115 4.350 -0.001 0.000 0.279 19 T C -0.496 174.222 174.700 0.030 0.000 0.998 19 T CA -0.792 61.322 62.100 0.022 0.000 0.994 19 T CB 1.216 70.094 68.868 0.017 0.000 0.960 19 T HN 0.594 nan 8.240 nan 0.000 0.448 20 V N -0.368 119.549 119.914 0.006 0.000 2.555 20 V HA 0.996 5.116 4.120 -0.001 0.000 0.302 20 V C 0.556 176.673 176.094 0.039 0.000 1.038 20 V CA 0.051 62.329 62.300 -0.037 0.000 0.887 20 V CB 0.388 32.008 31.823 -0.339 0.000 0.991 20 V HN 1.837 nan 8.190 nan 0.000 0.434 21 G N 2.931 111.789 108.800 0.098 0.000 2.663 21 G HA2 0.133 4.093 3.960 -0.001 0.000 0.686 21 G HA3 0.133 4.093 3.960 -0.001 0.000 0.686 21 G C -0.527 174.443 174.900 0.117 0.000 1.288 21 G CA -0.354 44.849 45.100 0.172 0.000 0.836 21 G HN 1.508 nan 8.290 nan 0.000 0.584 22 S N 2.650 118.420 115.700 0.117 0.000 2.659 22 S HA 0.712 5.181 4.470 -0.001 0.000 0.312 22 S C -2.244 172.398 174.600 0.070 0.000 1.114 22 S CA -0.777 57.471 58.200 0.080 0.000 1.063 22 S CB 2.495 65.739 63.200 0.073 0.000 0.996 22 S HN 0.746 nan 8.310 nan 0.000 0.478 23 P HA 0.250 nan 4.420 nan 0.000 0.272 23 P C -2.785 174.547 177.300 0.052 0.000 1.230 23 P CA -1.582 61.544 63.100 0.043 0.000 0.788 23 P CB -0.716 31.001 31.700 0.028 0.000 0.949 24 P HA 0.086 nan 4.420 nan 0.000 0.268 24 P C -0.657 176.667 177.300 0.040 0.000 1.204 24 P CA 0.396 63.523 63.100 0.045 0.000 0.768 24 P CB 0.443 32.161 31.700 0.029 0.000 0.842 25 Q N 1.221 121.053 119.800 0.052 0.000 2.325 25 Q HA 0.330 4.669 4.340 -0.001 0.000 0.262 25 Q C -0.206 175.812 176.000 0.030 0.000 0.968 25 Q CA -0.512 55.317 55.803 0.043 0.000 0.877 25 Q CB 1.178 29.966 28.738 0.083 0.000 1.253 25 Q HN 0.341 nan 8.270 nan 0.000 0.448 26 T N 3.843 118.409 114.554 0.020 0.000 2.832 26 T HA 0.467 4.816 4.350 -0.001 0.000 0.296 26 T C -0.246 174.469 174.700 0.025 0.000 0.968 26 T CA -0.105 62.010 62.100 0.024 0.000 1.107 26 T CB 0.192 69.074 68.868 0.023 0.000 0.916 26 T HN 0.325 nan 8.240 nan 0.000 0.517 27 L N 3.411 124.656 121.223 0.036 0.000 2.434 27 L HA 0.458 4.797 4.340 -0.001 0.000 0.260 27 L C -0.157 176.750 176.870 0.062 0.000 0.983 27 L CA -1.036 53.827 54.840 0.038 0.000 0.820 27 L CB 2.243 44.322 42.059 0.035 0.000 1.361 27 L HN 0.552 nan 8.230 nan 0.000 0.410 28 N N 2.572 121.296 118.700 0.041 0.000 2.419 28 N HA 0.472 5.212 4.740 -0.001 0.000 0.264 28 N C -1.100 174.477 175.510 0.112 0.000 1.031 28 N CA -0.549 52.533 53.050 0.053 0.000 0.951 28 N CB 1.178 39.518 38.487 -0.245 0.000 1.101 28 N HN 0.233 nan 8.380 nan 0.000 0.488 29 I N 2.888 123.551 120.570 0.156 0.000 2.378 29 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 29 I C 0.062 176.201 176.117 0.036 0.000 0.992 29 I CA -0.940 60.430 61.300 0.115 0.000 1.154 29 I CB 1.297 39.373 38.000 0.128 0.000 1.315 29 I HN 0.434 nan 8.210 nan 0.000 0.448 30 L N 7.486 128.583 121.223 -0.209 0.000 2.513 30 L HA 0.084 4.423 4.340 -0.001 0.000 0.272 30 L C -0.147 176.585 176.870 -0.230 0.000 1.187 30 L CA 0.428 54.999 54.840 -0.448 0.000 0.895 30 L CB 0.552 41.953 42.059 -1.096 0.000 1.147 30 L HN 0.333 nan 8.230 nan 0.000 0.483 31 V N 4.992 124.814 119.914 -0.153 0.000 2.368 31 V HA 0.244 4.363 4.120 -0.001 0.000 0.266 31 V C -0.314 175.694 176.094 -0.144 0.000 1.045 31 V CA -0.317 61.895 62.300 -0.146 0.000 0.899 31 V CB 0.935 32.684 31.823 -0.124 0.000 1.006 31 V HN 0.744 nan 8.190 nan 0.000 0.470 32 D N 3.307 123.621 120.400 -0.143 0.000 2.420 32 D HA 0.198 4.838 4.640 -0.001 0.000 0.255 32 D C 1.207 177.464 176.300 -0.071 0.000 1.185 32 D CA -0.163 53.783 54.000 -0.089 0.000 0.904 32 D CB 1.680 42.443 40.800 -0.060 0.000 1.102 32 D HN 0.589 nan 8.370 nan 0.000 0.534 33 T N -0.281 114.222 114.554 -0.085 0.000 3.155 33 T HA 0.055 4.404 4.350 -0.001 0.000 0.264 33 T C 1.581 176.392 174.700 0.186 0.000 1.160 33 T CA 0.586 62.681 62.100 -0.009 0.000 1.075 33 T CB 0.076 68.792 68.868 -0.254 0.000 0.921 33 T HN 0.293 nan 8.240 nan 0.000 0.533 34 G N 0.734 109.610 108.800 0.127 0.000 3.042 34 G HA2 0.392 4.352 3.960 -0.001 0.000 0.212 34 G HA3 0.392 4.352 3.960 -0.001 0.000 0.212 34 G C 0.464 175.468 174.900 0.175 0.000 1.166 34 G CA 0.177 45.392 45.100 0.192 0.000 0.767 34 G HN 0.770 nan 8.290 nan 0.000 0.546 35 S N -1.948 113.813 115.700 0.101 0.000 2.732 35 S HA 0.694 5.164 4.470 -0.001 0.000 0.293 35 S C -0.014 174.618 174.600 0.052 0.000 1.159 35 S CA -0.300 57.953 58.200 0.088 0.000 0.847 35 S CB 1.963 65.262 63.200 0.165 0.000 1.169 35 S HN -0.099 nan 8.310 nan 0.000 0.501 36 S N 0.037 115.780 115.700 0.071 0.000 2.960 36 S HA 0.384 4.853 4.470 -0.001 0.000 0.256 36 S C -0.684 173.996 174.600 0.133 0.000 1.017 36 S CA -0.426 57.815 58.200 0.069 0.000 1.144 36 S CB -0.296 62.920 63.200 0.027 0.000 1.109 36 S HN 0.689 nan 8.310 nan 0.000 0.638 37 N N 1.105 119.916 118.700 0.186 0.000 2.399 37 N HA 0.471 5.210 4.740 -0.001 0.000 0.295 37 N C -1.314 174.360 175.510 0.273 0.000 1.048 37 N CA -0.426 52.771 53.050 0.244 0.000 0.886 37 N CB 1.077 39.757 38.487 0.321 0.000 1.185 37 N HN 0.259 nan 8.380 nan 0.000 0.487 38 F N 2.256 122.261 119.950 0.093 0.000 2.390 38 F HA 0.634 5.160 4.527 -0.001 0.000 0.361 38 F C -0.457 175.342 175.800 -0.002 0.000 1.124 38 F CA -0.622 57.391 58.000 0.022 0.000 1.149 38 F CB 0.309 39.328 39.000 0.031 0.000 1.160 38 F HN 0.447 nan 8.300 nan 0.000 0.501 39 A N 6.607 129.206 122.820 -0.370 0.000 2.408 39 A HA 0.659 4.978 4.320 -0.001 0.000 0.295 39 A C -1.438 175.853 177.584 -0.490 0.000 1.040 39 A CA -0.529 51.200 52.037 -0.512 0.000 0.707 39 A CB 1.288 19.870 19.000 -0.697 0.000 1.235 39 A HN 0.909 nan 8.150 nan 0.000 0.418 40 V N 0.229 119.885 119.914 -0.429 0.000 2.914 40 V HA 0.959 5.078 4.120 -0.001 0.000 0.314 40 V C 0.483 176.584 176.094 0.011 0.000 1.084 40 V CA -0.235 61.962 62.300 -0.171 0.000 0.963 40 V CB 1.388 33.069 31.823 -0.237 0.000 1.025 40 V HN 1.604 nan 8.190 nan 0.000 0.432 41 G N 1.558 110.470 108.800 0.185 0.000 2.305 41 G HA2 0.516 4.475 3.960 -0.001 0.000 0.243 41 G HA3 0.516 4.475 3.960 -0.001 0.000 0.243 41 G C 0.435 175.429 174.900 0.157 0.000 1.288 41 G CA 0.155 45.362 45.100 0.178 0.000 0.901 41 G HN 1.990 nan 8.290 nan 0.000 0.516 42 A N 1.262 124.137 122.820 0.092 0.000 2.592 42 A HA 0.782 5.101 4.320 -0.001 0.000 0.290 42 A C 0.568 178.099 177.584 -0.088 0.000 0.998 42 A CA 0.714 52.821 52.037 0.116 0.000 0.983 42 A CB 0.052 19.085 19.000 0.055 0.000 1.240 42 A HN 1.891 nan 8.150 nan 0.000 0.535 43 A N -0.010 122.553 122.820 -0.429 0.000 2.609 43 A HA 0.816 5.135 4.320 -0.001 0.000 0.291 43 A C -3.354 173.590 177.584 -1.065 0.000 1.096 43 A CA -1.448 50.139 52.037 -0.750 0.000 0.684 43 A CB 0.629 19.450 19.000 -0.299 0.000 1.282 43 A HN 0.027 nan 8.150 nan 0.000 0.412 44 P HA 0.339 nan 4.420 nan 0.000 0.269 44 P C -0.881 176.281 177.300 -0.230 0.000 1.209 44 P CA 0.443 63.230 63.100 -0.521 0.000 0.776 44 P CB 0.298 31.848 31.700 -0.250 0.000 0.876 45 H N 2.555 121.458 119.070 -0.277 0.000 3.029 45 H HA 0.186 4.741 4.556 -0.001 0.000 0.358 45 H C -2.126 173.034 175.328 -0.280 0.000 1.129 45 H CA -1.827 54.063 56.048 -0.263 0.000 1.230 45 H CB 2.210 31.815 29.762 -0.260 0.000 1.827 45 H HN 0.136 nan 8.280 nan 0.000 0.530 46 P HA -0.124 nan 4.420 nan 0.000 0.217 46 P C 0.975 178.190 177.300 -0.141 0.000 1.148 46 P CA 1.502 64.339 63.100 -0.437 0.000 0.834 46 P CB -0.057 31.234 31.700 -0.682 0.000 0.783 47 F N -2.181 117.752 119.950 -0.029 0.000 2.749 47 F HA 0.168 4.695 4.527 -0.001 0.000 0.300 47 F C 1.064 176.654 175.800 -0.350 0.000 1.103 47 F CA -0.575 57.347 58.000 -0.129 0.000 1.342 47 F CB 0.166 39.180 39.000 0.024 0.000 1.098 47 F HN -0.240 nan 8.300 nan 0.000 0.586 48 L N 1.339 122.455 121.223 -0.179 0.000 2.257 48 L HA 0.240 4.580 4.340 -0.001 0.000 0.290 48 L C 0.860 177.585 176.870 -0.241 0.000 1.044 48 L CA -0.459 54.195 54.840 -0.310 0.000 0.810 48 L CB 0.833 42.675 42.059 -0.361 0.000 1.193 48 L HN 0.153 nan 8.230 nan 0.000 0.425 49 H N 3.721 122.767 119.070 -0.040 0.000 2.548 49 H HA 0.136 4.692 4.556 -0.001 0.000 0.265 49 H C 0.219 175.546 175.328 -0.001 0.000 0.969 49 H CA 0.253 56.294 56.048 -0.012 0.000 1.155 49 H CB 0.468 30.212 29.762 -0.030 0.000 1.394 49 H HN 0.575 nan 8.280 nan 0.000 0.570 50 R N -0.587 119.965 120.500 0.086 0.000 2.692 50 R HA 0.407 4.747 4.340 -0.001 0.000 0.269 50 R C -1.811 174.548 176.300 0.098 0.000 1.030 50 R CA -0.983 55.140 56.100 0.038 0.000 0.882 50 R CB 1.621 31.910 30.300 -0.017 0.000 1.250 50 R HN 0.002 nan 8.270 nan 0.000 0.465 51 Y N -1.639 118.640 120.300 -0.035 0.000 2.670 51 Y HA 0.498 5.048 4.550 -0.001 0.000 0.334 51 Y C -1.613 174.320 175.900 0.056 0.000 1.185 51 Y CA -1.714 56.374 58.100 -0.020 0.000 1.053 51 Y CB 0.802 39.230 38.460 -0.054 0.000 1.298 51 Y HN 0.597 nan 8.280 nan 0.000 0.459 52 Y N 2.847 123.199 120.300 0.086 0.000 2.496 52 Y HA 0.312 4.862 4.550 -0.001 0.000 0.334 52 Y C -0.532 175.384 175.900 0.027 0.000 1.080 52 Y CA -0.698 57.403 58.100 0.002 0.000 1.355 52 Y CB 0.774 39.229 38.460 -0.008 0.000 1.193 52 Y HN 0.685 nan 8.280 nan 0.000 0.523 53 Q N 7.356 127.020 119.800 -0.227 0.000 2.509 53 Q HA 0.255 4.595 4.340 -0.001 0.000 0.236 53 Q C 0.894 176.582 176.000 -0.519 0.000 1.073 53 Q CA -0.437 55.170 55.803 -0.326 0.000 0.867 53 Q CB 0.962 29.562 28.738 -0.231 0.000 1.181 53 Q HN 0.828 nan 8.270 nan 0.000 0.526 54 R N 1.052 121.047 120.500 -0.842 0.000 2.127 54 R HA -0.201 4.139 4.340 -0.001 0.000 0.238 54 R C 2.139 178.148 176.300 -0.485 0.000 1.134 54 R CA 1.418 56.950 56.100 -0.947 0.000 0.975 54 R CB 0.102 29.604 30.300 -1.329 0.000 0.865 54 R HN 0.586 nan 8.270 nan 0.000 0.447 55 Q N 0.919 120.529 119.800 -0.318 0.000 2.364 55 Q HA -0.128 4.212 4.340 -0.001 0.000 0.207 55 Q C 1.309 177.260 176.000 -0.080 0.000 0.970 55 Q CA 1.411 57.125 55.803 -0.149 0.000 0.888 55 Q CB 0.069 28.743 28.738 -0.106 0.000 0.951 55 Q HN 0.432 nan 8.270 nan 0.000 0.469 56 L N 0.900 122.068 121.223 -0.092 0.000 2.667 56 L HA 0.277 4.617 4.340 -0.001 0.000 0.232 56 L C 0.541 177.418 176.870 0.011 0.000 1.138 56 L CA -0.278 54.541 54.840 -0.036 0.000 0.921 56 L CB 0.711 42.741 42.059 -0.048 0.000 1.180 56 L HN -0.028 nan 8.230 nan 0.000 0.487 57 S N -0.633 115.087 115.700 0.034 0.000 2.498 57 S HA 0.157 4.626 4.470 -0.001 0.000 0.324 57 S C 1.263 175.943 174.600 0.134 0.000 1.071 57 S CA -0.457 57.812 58.200 0.116 0.000 1.113 57 S CB 1.171 64.501 63.200 0.215 0.000 0.976 57 S HN 0.337 nan 8.310 nan 0.000 0.462 58 S N 3.067 118.828 115.700 0.102 0.000 2.469 58 S HA -0.112 4.357 4.470 -0.001 0.000 0.238 58 S C 1.403 176.065 174.600 0.105 0.000 0.998 58 S CA 1.399 59.654 58.200 0.090 0.000 0.957 58 S CB -0.723 62.514 63.200 0.062 0.000 0.764 58 S HN 0.845 nan 8.310 nan 0.000 0.514 59 T N -2.767 111.866 114.554 0.132 0.000 3.054 59 T HA 0.242 4.591 4.350 -0.001 0.000 0.255 59 T C 0.209 175.004 174.700 0.158 0.000 1.035 59 T CA -0.654 61.517 62.100 0.118 0.000 0.941 59 T CB -0.633 68.298 68.868 0.104 0.000 1.026 59 T HN 0.416 nan 8.240 nan 0.000 0.533 60 Y N 3.308 123.666 120.300 0.097 0.000 2.610 60 Y HA 0.412 4.961 4.550 -0.001 0.000 0.332 60 Y C 0.106 176.054 175.900 0.080 0.000 1.201 60 Y CA -0.982 57.188 58.100 0.115 0.000 1.465 60 Y CB 0.402 38.920 38.460 0.096 0.000 1.283 60 Y HN 0.071 nan 8.280 nan 0.000 0.563 61 R N 4.430 124.460 120.500 -0.784 0.000 2.628 61 R HA 0.199 4.539 4.340 -0.001 0.000 0.288 61 R C -1.623 174.070 176.300 -1.011 0.000 0.980 61 R CA -1.104 54.533 56.100 -0.772 0.000 0.891 61 R CB 1.447 31.576 30.300 -0.286 0.000 1.188 61 R HN 0.625 nan 8.270 nan 0.000 0.450 62 D N 2.974 122.938 120.400 -0.727 0.000 2.280 62 D HA 0.119 4.759 4.640 -0.001 0.000 0.243 62 D C 0.622 176.864 176.300 -0.096 0.000 1.129 62 D CA -0.249 53.597 54.000 -0.257 0.000 0.848 62 D CB 1.285 42.086 40.800 0.002 0.000 1.107 62 D HN 0.453 nan 8.370 nan 0.000 0.471 63 L N 3.293 124.507 121.223 -0.015 0.000 2.599 63 L HA 0.147 4.486 4.340 -0.001 0.000 0.230 63 L C 0.897 177.787 176.870 0.033 0.000 1.141 63 L CA -0.014 54.833 54.840 0.012 0.000 0.877 63 L CB -0.227 41.855 42.059 0.038 0.000 1.009 63 L HN 0.457 nan 8.230 nan 0.000 0.447 64 R N 0.239 120.769 120.500 0.050 0.000 3.333 64 R HA -0.193 4.147 4.340 -0.001 0.000 0.256 64 R C -0.125 176.204 176.300 0.048 0.000 1.010 64 R CA 0.682 56.812 56.100 0.051 0.000 0.680 64 R CB -1.622 28.698 30.300 0.033 0.000 1.102 64 R HN 0.229 nan 8.270 nan 0.000 0.440 65 K N -0.255 120.181 120.400 0.061 0.000 2.498 65 K HA 0.511 4.831 4.320 -0.001 0.000 0.254 65 K C 0.208 176.852 176.600 0.074 0.000 0.933 65 K CA -0.190 56.132 56.287 0.058 0.000 0.806 65 K CB 1.905 34.436 32.500 0.052 0.000 1.301 65 K HN 0.149 nan 8.250 nan 0.000 0.432 66 G N 0.646 109.486 108.800 0.066 0.000 2.588 66 G HA2 0.517 4.477 3.960 -0.001 0.000 0.281 66 G HA3 0.517 4.477 3.960 -0.001 0.000 0.281 66 G C -1.166 173.788 174.900 0.090 0.000 1.236 66 G CA -0.422 44.725 45.100 0.079 0.000 0.969 66 G HN 0.374 nan 8.290 nan 0.000 0.504 67 V N -0.254 119.729 119.914 0.114 0.000 2.852 67 V HA 0.557 4.677 4.120 -0.001 0.000 0.300 67 V C -2.193 173.944 176.094 0.071 0.000 1.205 67 V CA -0.931 61.425 62.300 0.093 0.000 0.940 67 V CB 1.696 33.603 31.823 0.140 0.000 1.047 67 V HN 0.858 nan 8.190 nan 0.000 0.429 68 Y N 6.308 126.486 120.300 -0.204 0.000 2.331 68 Y HA 0.795 5.344 4.550 -0.001 0.000 0.334 68 Y C -1.061 174.508 175.900 -0.552 0.000 0.960 68 Y CA -1.165 56.738 58.100 -0.328 0.000 1.130 68 Y CB 2.090 40.425 38.460 -0.208 0.000 1.164 68 Y HN 0.446 nan 8.280 nan 0.000 0.458 69 V N 9.527 128.665 119.914 -1.293 0.000 2.357 69 V HA 0.422 4.541 4.120 -0.001 0.000 0.281 69 V C -2.452 172.678 176.094 -1.606 0.000 1.015 69 V CA -1.603 59.760 62.300 -1.562 0.000 0.827 69 V CB 1.270 31.869 31.823 -2.040 0.000 1.018 69 V HN 0.666 nan 8.190 nan 0.000 0.432 70 P HA 0.543 nan 4.420 nan 0.000 0.290 70 P C -1.541 175.292 177.300 -0.778 0.000 1.275 70 P CA -0.343 62.207 63.100 -0.916 0.000 0.841 70 P CB 1.569 32.873 31.700 -0.660 0.000 1.042 71 Y N -0.946 119.246 120.300 -0.179 0.000 2.730 71 Y HA 0.434 4.984 4.550 -0.001 0.000 0.325 71 Y C 1.574 177.453 175.900 -0.035 0.000 1.132 71 Y CA -0.684 57.370 58.100 -0.077 0.000 1.206 71 Y CB 0.310 38.771 38.460 0.002 0.000 1.390 71 Y HN 0.245 nan 8.280 nan 0.000 0.555 72 T N -1.030 113.635 114.554 0.185 0.000 3.260 72 T HA 0.248 4.598 4.350 -0.001 0.000 0.254 72 T C -0.232 174.536 174.700 0.114 0.000 0.951 72 T CA -0.285 61.879 62.100 0.107 0.000 0.918 72 T CB -0.514 68.391 68.868 0.062 0.000 1.098 72 T HN 0.584 nan 8.240 nan 0.000 0.563 73 Q N 0.220 120.126 119.800 0.177 0.000 4.206 73 Q HA 0.398 4.738 4.340 -0.001 0.000 0.121 73 Q C -0.105 176.054 176.000 0.264 0.000 0.844 73 Q CA 0.215 56.108 55.803 0.150 0.000 0.903 73 Q CB -0.266 28.509 28.738 0.061 0.000 1.510 73 Q HN 0.836 nan 8.270 nan 0.000 0.505 74 G N 2.253 111.223 108.800 0.283 0.000 2.685 74 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.387 74 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.387 74 G C -1.263 173.846 174.900 0.348 0.000 1.324 74 G CA -0.263 45.066 45.100 0.383 0.000 0.878 74 G HN 0.475 nan 8.290 nan 0.000 0.527 75 K N -0.466 120.096 120.400 0.269 0.000 2.578 75 K HA 0.438 4.758 4.320 -0.001 0.000 0.263 75 K C -0.941 175.673 176.600 0.024 0.000 0.973 75 K CA -0.645 55.643 56.287 0.001 0.000 0.909 75 K CB 0.739 33.294 32.500 0.092 0.000 1.326 75 K HN 1.355 nan 8.250 nan 0.000 0.440 76 W N 2.982 124.120 121.300 -0.270 0.000 3.083 76 W HA 0.660 5.319 4.660 -0.001 0.000 0.333 76 W C -1.575 174.883 176.519 -0.101 0.000 1.217 76 W CA -0.708 56.477 57.345 -0.267 0.000 1.170 76 W CB 1.297 30.378 29.460 -0.632 0.000 1.437 76 W HN 0.660 nan 8.180 nan 0.000 0.557 77 E N 1.086 121.527 120.200 0.402 0.000 2.272 77 E HA 0.627 4.976 4.350 -0.001 0.000 0.269 77 E C -0.804 176.023 176.600 0.380 0.000 0.877 77 E CA -0.537 56.060 56.400 0.329 0.000 0.755 77 E CB 2.416 32.211 29.700 0.158 0.000 1.192 77 E HN 0.778 nan 8.360 nan 0.000 0.422 78 G N 2.379 111.400 108.800 0.367 0.000 2.727 78 G HA2 0.436 4.395 3.960 -0.001 0.000 0.289 78 G HA3 0.436 4.395 3.960 -0.001 0.000 0.289 78 G C -1.347 173.663 174.900 0.183 0.000 1.418 78 G CA -0.639 44.616 45.100 0.258 0.000 0.818 78 G HN 0.484 nan 8.290 nan 0.000 0.486 79 E N 0.079 120.364 120.200 0.142 0.000 2.165 79 E HA 0.406 4.756 4.350 -0.001 0.000 0.266 79 E C -0.372 176.324 176.600 0.159 0.000 0.889 79 E CA -0.449 56.031 56.400 0.132 0.000 0.756 79 E CB 2.421 32.185 29.700 0.107 0.000 1.131 79 E HN 0.253 nan 8.360 nan 0.000 0.411 80 L N 2.143 123.460 121.223 0.156 0.000 2.436 80 L HA 0.629 4.969 4.340 -0.001 0.000 0.265 80 L C 0.804 177.783 176.870 0.182 0.000 1.168 80 L CA 0.070 55.007 54.840 0.161 0.000 0.815 80 L CB 0.806 42.943 42.059 0.130 0.000 1.109 80 L HN 0.726 nan 8.230 nan 0.000 0.462 81 G N 0.156 109.072 108.800 0.193 0.000 2.490 81 G HA2 0.549 4.509 3.960 -0.001 0.000 0.308 81 G HA3 0.549 4.509 3.960 -0.001 0.000 0.308 81 G C -1.284 173.709 174.900 0.156 0.000 1.286 81 G CA 0.095 45.297 45.100 0.170 0.000 0.825 81 G HN 0.624 nan 8.290 nan 0.000 0.479 82 T N -2.135 112.486 114.554 0.111 0.000 2.896 82 T HA 0.768 5.117 4.350 -0.001 0.000 0.297 82 T C -1.653 173.159 174.700 0.186 0.000 1.108 82 T CA -0.586 61.596 62.100 0.136 0.000 1.004 82 T CB 2.994 71.901 68.868 0.064 0.000 1.159 82 T HN 0.725 nan 8.240 nan 0.000 0.499 83 D N -0.201 120.317 120.400 0.197 0.000 2.671 83 D HA 0.351 4.990 4.640 -0.001 0.000 0.273 83 D C -0.833 175.557 176.300 0.149 0.000 1.264 83 D CA -0.630 53.493 54.000 0.206 0.000 0.788 83 D CB 1.847 42.833 40.800 0.308 0.000 1.324 83 D HN 0.694 nan 8.370 nan 0.000 0.424 84 L N 0.649 121.948 121.223 0.125 0.000 2.439 84 L HA 0.519 4.859 4.340 -0.001 0.000 0.269 84 L C -0.072 176.859 176.870 0.102 0.000 1.179 84 L CA -0.479 54.417 54.840 0.095 0.000 0.828 84 L CB 0.956 43.058 42.059 0.072 0.000 1.106 84 L HN 0.086 nan 8.230 nan 0.000 0.467 85 V N 1.434 121.409 119.914 0.101 0.000 2.808 85 V HA 0.517 4.637 4.120 -0.001 0.000 0.308 85 V C -0.484 175.664 176.094 0.091 0.000 1.099 85 V CA -0.447 61.920 62.300 0.111 0.000 0.920 85 V CB 2.201 34.135 31.823 0.185 0.000 1.014 85 V HN 0.880 nan 8.190 nan 0.000 0.425 86 S N 3.727 119.458 115.700 0.052 0.000 2.661 86 S HA 0.754 5.224 4.470 -0.001 0.000 0.285 86 S C -0.839 173.766 174.600 0.008 0.000 1.138 86 S CA -0.653 57.573 58.200 0.042 0.000 0.855 86 S CB 2.135 65.349 63.200 0.024 0.000 1.136 86 S HN 0.556 nan 8.310 nan 0.000 0.484 87 I N 2.335 122.916 120.570 0.019 0.000 2.464 87 I HA 0.280 4.449 4.170 -0.001 0.000 0.277 87 I C -2.104 174.009 176.117 -0.007 0.000 1.040 87 I CA -2.174 59.128 61.300 0.003 0.000 1.153 87 I CB 1.723 39.736 38.000 0.022 0.000 1.274 87 I HN 0.375 nan 8.210 nan 0.000 0.469 88 P HA -0.187 nan 4.420 nan 0.000 0.215 88 P C 0.420 177.580 177.300 -0.233 0.000 1.163 88 P CA 1.541 64.532 63.100 -0.183 0.000 0.894 88 P CB 0.040 31.562 31.700 -0.296 0.000 0.791 89 H N -0.578 118.522 119.070 0.051 0.000 2.680 89 H HA 0.508 5.064 4.556 -0.001 0.000 0.224 89 H C 1.011 176.378 175.328 0.066 0.000 1.866 89 H CA 0.161 56.244 56.048 0.057 0.000 1.302 89 H CB -0.480 29.314 29.762 0.054 0.000 1.709 89 H HN 0.147 nan 8.280 nan 0.000 0.537 90 G N 1.269 110.145 108.800 0.127 0.000 2.976 90 G HA2 0.354 4.313 3.960 -0.001 0.000 0.276 90 G HA3 0.354 4.313 3.960 -0.001 0.000 0.276 90 G C -2.797 172.173 174.900 0.118 0.000 1.207 90 G CA -1.062 44.110 45.100 0.119 0.000 0.803 90 G HN 0.051 nan 8.290 nan 0.000 0.572 91 P HA 0.242 nan 4.420 nan 0.000 0.277 91 P C -0.517 176.825 177.300 0.070 0.000 1.240 91 P CA -0.458 62.704 63.100 0.104 0.000 0.798 91 P CB 0.850 32.605 31.700 0.092 0.000 0.979 92 N N 0.821 119.560 118.700 0.065 0.000 3.243 92 N HA 0.229 4.969 4.740 -0.001 0.000 0.310 92 N C -0.538 174.991 175.510 0.032 0.000 1.313 92 N CA -0.372 52.705 53.050 0.044 0.000 1.204 92 N CB -0.272 38.241 38.487 0.042 0.000 1.483 92 N HN 0.191 nan 8.380 nan 0.000 0.553 93 V N -2.387 117.543 119.914 0.026 0.000 3.114 93 V HA 0.612 4.731 4.120 -0.001 0.000 0.308 93 V C -0.275 175.822 176.094 0.005 0.000 1.168 93 V CA -0.701 61.604 62.300 0.008 0.000 1.015 93 V CB 1.775 33.592 31.823 -0.011 0.000 1.050 93 V HN -0.104 nan 8.190 nan 0.000 0.433 94 T N 2.623 117.175 114.554 -0.005 0.000 2.856 94 T HA 0.816 5.165 4.350 -0.001 0.000 0.283 94 T C -0.467 174.219 174.700 -0.024 0.000 1.008 94 T CA -0.256 61.846 62.100 0.004 0.000 0.997 94 T CB 1.523 70.399 68.868 0.013 0.000 0.992 94 T HN 1.699 nan 8.240 nan 0.000 0.454 95 V N 1.037 120.940 119.914 -0.018 0.000 2.925 95 V HA 0.709 4.828 4.120 -0.001 0.000 0.311 95 V C -0.640 175.444 176.094 -0.016 0.000 1.104 95 V CA -1.446 60.813 62.300 -0.068 0.000 0.954 95 V CB 2.001 33.702 31.823 -0.203 0.000 1.022 95 V HN 0.818 nan 8.190 nan 0.000 0.427 96 R N 2.102 122.585 120.500 -0.027 0.000 2.216 96 R HA 0.785 5.125 4.340 -0.001 0.000 0.332 96 R C -0.184 176.122 176.300 0.010 0.000 1.056 96 R CA 0.434 56.543 56.100 0.015 0.000 0.901 96 R CB 0.919 31.225 30.300 0.010 0.000 1.039 96 R HN 1.239 nan 8.270 nan 0.000 0.456 97 A N 4.018 126.891 122.820 0.089 0.000 2.479 97 A HA 0.437 4.756 4.320 -0.001 0.000 0.296 97 A C -0.993 176.709 177.584 0.197 0.000 1.121 97 A CA -1.050 51.064 52.037 0.128 0.000 0.743 97 A CB 1.252 20.387 19.000 0.225 0.000 1.323 97 A HN 0.737 nan 8.150 nan 0.000 0.415 98 N N 0.330 119.148 118.700 0.197 0.000 2.492 98 N HA 0.380 5.119 4.740 -0.001 0.000 0.260 98 N C -0.829 174.855 175.510 0.290 0.000 1.215 98 N CA 0.670 53.844 53.050 0.206 0.000 0.923 98 N CB 0.508 39.098 38.487 0.171 0.000 1.092 98 N HN 0.514 nan 8.380 nan 0.000 0.448 99 I N 0.592 121.294 120.570 0.220 0.000 2.534 99 I HA 0.298 4.467 4.170 -0.001 0.000 0.288 99 I C -0.390 175.788 176.117 0.103 0.000 1.077 99 I CA -1.063 60.314 61.300 0.129 0.000 1.051 99 I CB 1.980 40.026 38.000 0.077 0.000 1.234 99 I HN 0.359 nan 8.210 nan 0.000 0.425 100 A N 4.928 127.756 122.820 0.014 0.000 2.279 100 A HA 0.727 5.046 4.320 -0.001 0.000 0.306 100 A C 0.342 177.889 177.584 -0.060 0.000 1.300 100 A CA -0.387 51.668 52.037 0.030 0.000 0.925 100 A CB 0.353 19.391 19.000 0.062 0.000 1.152 100 A HN 0.813 nan 8.150 nan 0.000 0.544 101 A N 4.244 127.102 122.820 0.064 0.000 2.437 101 A HA 0.513 4.833 4.320 -0.001 0.000 0.303 101 A C 0.161 177.758 177.584 0.022 0.000 1.324 101 A CA -0.308 51.776 52.037 0.078 0.000 0.983 101 A CB -0.528 18.539 19.000 0.112 0.000 1.142 101 A HN 0.769 nan 8.150 nan 0.000 0.541 102 I N 3.414 123.954 120.570 -0.050 0.000 2.517 102 I HA 0.041 4.210 4.170 -0.001 0.000 0.285 102 I C 1.569 177.716 176.117 0.049 0.000 1.106 102 I CA 0.370 61.650 61.300 -0.033 0.000 1.402 102 I CB 0.935 38.834 38.000 -0.167 0.000 1.399 102 I HN 0.826 nan 8.210 nan 0.000 0.535 103 T N 1.090 115.687 114.554 0.071 0.000 2.990 103 T HA 0.282 4.631 4.350 -0.001 0.000 0.249 103 T C 0.554 175.292 174.700 0.062 0.000 1.039 103 T CA -0.067 62.057 62.100 0.041 0.000 1.036 103 T CB 0.366 69.251 68.868 0.028 0.000 0.994 103 T HN 0.547 nan 8.240 nan 0.000 0.489 104 E N 0.820 121.084 120.200 0.107 0.000 2.367 104 E HA 0.619 4.968 4.350 -0.001 0.000 0.273 104 E C -1.380 175.317 176.600 0.162 0.000 0.903 104 E CA -0.803 55.668 56.400 0.118 0.000 0.764 104 E CB 2.505 32.252 29.700 0.078 0.000 1.252 104 E HN 0.419 nan 8.360 nan 0.000 0.446 105 S N 1.039 116.842 115.700 0.173 0.000 2.587 105 S HA 0.560 5.029 4.470 -0.001 0.000 0.269 105 S C -1.721 172.995 174.600 0.194 0.000 1.154 105 S CA -1.042 57.265 58.200 0.178 0.000 0.824 105 S CB 2.117 65.392 63.200 0.126 0.000 1.118 105 S HN 0.447 nan 8.310 nan 0.000 0.462 106 D N 0.186 120.706 120.400 0.200 0.000 2.855 106 D HA 0.442 5.082 4.640 -0.001 0.000 0.241 106 D C -0.923 175.520 176.300 0.239 0.000 1.277 106 D CA -0.416 53.703 54.000 0.197 0.000 0.918 106 D CB 1.063 41.950 40.800 0.146 0.000 1.462 106 D HN 0.720 nan 8.370 nan 0.000 0.559 107 K N 2.040 122.591 120.400 0.252 0.000 3.016 107 K HA -0.261 4.059 4.320 -0.001 0.000 0.262 107 K C 0.140 176.913 176.600 0.288 0.000 1.043 107 K CA 0.609 57.047 56.287 0.251 0.000 0.761 107 K CB -1.204 31.415 32.500 0.199 0.000 1.230 107 K HN 0.440 nan 8.250 nan 0.000 0.485 108 F N 0.048 120.053 119.950 0.091 0.000 2.479 108 F HA 0.276 4.802 4.527 -0.001 0.000 0.280 108 F C 0.537 176.288 175.800 -0.081 0.000 0.982 108 F CA -0.087 57.924 58.000 0.018 0.000 1.276 108 F CB 0.426 39.377 39.000 -0.081 0.000 1.137 108 F HN -0.055 nan 8.300 nan 0.000 0.660 109 F N 2.616 122.517 119.950 -0.082 0.000 2.456 109 F HA 0.315 4.842 4.527 -0.001 0.000 0.358 109 F C -0.005 175.729 175.800 -0.110 0.000 1.095 109 F CA -0.426 57.361 58.000 -0.354 0.000 1.216 109 F CB 0.384 39.186 39.000 -0.330 0.000 1.125 109 F HN -0.251 nan 8.300 nan 0.000 0.549 110 I N 2.555 122.987 120.570 -0.230 0.000 2.412 110 I HA 0.169 4.339 4.170 -0.001 0.000 0.296 110 I C 0.049 175.852 176.117 -0.522 0.000 0.987 110 I CA -0.698 60.424 61.300 -0.296 0.000 1.180 110 I CB 1.366 39.202 38.000 -0.274 0.000 1.340 110 I HN 0.574 nan 8.210 nan 0.000 0.455 111 N N 4.694 122.833 118.700 -0.935 0.000 2.416 111 N HA 0.151 4.891 4.740 -0.001 0.000 0.271 111 N C 0.804 176.024 175.510 -0.484 0.000 1.245 111 N CA 0.668 53.051 53.050 -1.112 0.000 0.940 111 N CB 0.323 37.962 38.487 -1.414 0.000 1.175 111 N HN 1.042 nan 8.380 nan 0.000 0.483 112 G N 1.983 110.589 108.800 -0.323 0.000 2.131 112 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.223 112 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.223 112 G C 0.803 175.599 174.900 -0.173 0.000 0.990 112 G CA 0.355 45.349 45.100 -0.176 0.000 0.671 112 G HN 0.698 nan 8.290 nan 0.000 0.521 113 S N -0.094 115.432 115.700 -0.290 0.000 2.461 113 S HA 0.044 4.513 4.470 -0.001 0.000 0.228 113 S C 1.501 175.959 174.600 -0.238 0.000 1.005 113 S CA 1.338 59.361 58.200 -0.295 0.000 0.942 113 S CB -0.154 62.653 63.200 -0.656 0.000 0.776 113 S HN 1.553 nan 8.310 nan 0.000 0.514 114 N N 0.559 119.083 118.700 -0.292 0.000 2.909 114 N HA -0.121 4.618 4.740 -0.001 0.000 0.242 114 N C -0.426 174.806 175.510 -0.464 0.000 0.975 114 N CA 1.524 54.410 53.050 -0.273 0.000 0.921 114 N CB -1.914 36.492 38.487 -0.136 0.000 1.112 114 N HN 0.888 nan 8.380 nan 0.000 0.581 115 W N -0.078 120.973 121.300 -0.414 0.000 2.496 115 W HA 0.674 5.334 4.660 -0.001 0.000 0.327 115 W C 0.169 176.589 176.519 -0.165 0.000 1.086 115 W CA -0.604 56.524 57.345 -0.363 0.000 1.222 115 W CB 0.432 29.753 29.460 -0.231 0.000 1.304 115 W HN -0.066 nan 8.180 nan 0.000 0.547 116 E N 1.767 122.072 120.200 0.175 0.000 2.548 116 E HA 0.384 4.733 4.350 -0.001 0.000 0.206 116 E C 0.610 177.397 176.600 0.311 0.000 1.005 116 E CA 0.059 56.495 56.400 0.059 0.000 0.951 116 E CB 1.135 30.814 29.700 -0.035 0.000 1.035 116 E HN 0.694 nan 8.360 nan 0.000 0.470 117 G N 0.143 109.260 108.800 0.530 0.000 2.428 117 G HA2 0.481 4.440 3.960 -0.001 0.000 0.304 117 G HA3 0.481 4.440 3.960 -0.001 0.000 0.304 117 G C -1.853 173.168 174.900 0.202 0.000 1.303 117 G CA -0.772 44.543 45.100 0.358 0.000 0.825 117 G HN 0.078 nan 8.290 nan 0.000 0.484 118 I N -0.463 120.152 120.570 0.074 0.000 2.607 118 I HA 0.652 4.821 4.170 -0.001 0.000 0.290 118 I C -1.636 174.554 176.117 0.121 0.000 1.129 118 I CA -1.136 60.174 61.300 0.017 0.000 1.042 118 I CB 1.984 40.041 38.000 0.094 0.000 1.242 118 I HN 0.508 nan 8.210 nan 0.000 0.421 119 L N 7.989 129.250 121.223 0.064 0.000 2.314 119 L HA 0.588 4.928 4.340 -0.001 0.000 0.275 119 L C 0.292 177.161 176.870 -0.000 0.000 1.068 119 L CA -0.031 54.843 54.840 0.058 0.000 0.894 119 L CB 0.705 42.678 42.059 -0.143 0.000 1.275 119 L HN 0.675 nan 8.230 nan 0.000 0.432 120 G N 5.007 113.859 108.800 0.086 0.000 2.367 120 G HA2 0.284 4.243 3.960 -0.001 0.000 0.280 120 G HA3 0.284 4.243 3.960 -0.001 0.000 0.280 120 G C 0.556 175.460 174.900 0.007 0.000 1.175 120 G CA -0.345 44.791 45.100 0.061 0.000 1.001 120 G HN 0.723 nan 8.290 nan 0.000 0.437 121 L N 1.990 123.166 121.223 -0.078 0.000 2.607 121 L HA 0.246 4.585 4.340 -0.001 0.000 0.228 121 L C 1.884 178.743 176.870 -0.018 0.000 1.123 121 L CA -0.173 54.569 54.840 -0.164 0.000 0.890 121 L CB -0.151 41.584 42.059 -0.539 0.000 1.103 121 L HN 0.582 nan 8.230 nan 0.000 0.468 122 A N -0.878 121.928 122.820 -0.024 0.000 2.275 122 A HA 0.419 4.738 4.320 -0.001 0.000 0.282 122 A C -0.577 176.829 177.584 -0.296 0.000 1.275 122 A CA -0.161 51.733 52.037 -0.239 0.000 0.842 122 A CB 0.075 18.984 19.000 -0.151 0.000 1.280 122 A HN 0.085 nan 8.150 nan 0.000 0.508 123 Y N -1.865 118.333 120.300 -0.171 0.000 2.334 123 Y HA 0.427 4.976 4.550 -0.001 0.000 0.325 123 Y C 1.677 177.567 175.900 -0.018 0.000 1.308 123 Y CA 0.257 58.324 58.100 -0.055 0.000 1.389 123 Y CB 0.769 39.204 38.460 -0.041 0.000 1.328 123 Y HN 0.639 nan 8.280 nan 0.000 0.532 124 A N 0.268 123.210 122.820 0.204 0.000 2.076 124 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 124 A C 1.947 179.585 177.584 0.090 0.000 1.160 124 A CA 1.805 53.915 52.037 0.121 0.000 0.653 124 A CB -0.790 18.277 19.000 0.112 0.000 0.801 124 A HN 0.946 nan 8.150 nan 0.000 0.455 125 E N 0.288 120.552 120.200 0.107 0.000 2.110 125 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 125 E C 1.511 178.148 176.600 0.062 0.000 0.988 125 E CA 1.449 57.900 56.400 0.085 0.000 0.804 125 E CB -0.227 29.545 29.700 0.121 0.000 0.745 125 E HN 0.812 nan 8.360 nan 0.000 0.458 126 I N -2.067 118.512 120.570 0.015 0.000 3.884 126 I HA 0.423 4.593 4.170 -0.001 0.000 0.330 126 I C 0.206 176.299 176.117 -0.039 0.000 1.451 126 I CA -0.628 60.633 61.300 -0.066 0.000 1.165 126 I CB 0.343 38.154 38.000 -0.315 0.000 1.097 126 I HN -0.078 nan 8.210 nan 0.000 0.404 127 A N 2.016 124.842 122.820 0.009 0.000 2.388 127 A HA 0.597 4.917 4.320 -0.001 0.000 0.257 127 A C 0.138 177.729 177.584 0.013 0.000 1.095 127 A CA -0.470 51.587 52.037 0.034 0.000 0.791 127 A CB 0.446 19.484 19.000 0.064 0.000 1.029 127 A HN 0.386 nan 8.150 nan 0.000 0.489 128 R N 2.772 123.275 120.500 0.004 0.000 2.486 128 R HA 0.347 4.686 4.340 -0.001 0.000 0.286 128 R C -2.068 174.242 176.300 0.017 0.000 0.999 128 R CA -2.245 53.831 56.100 -0.038 0.000 0.993 128 R CB 0.718 30.925 30.300 -0.154 0.000 1.084 128 R HN 0.550 nan 8.270 nan 0.000 0.487 129 P HA -0.061 nan 4.420 nan 0.000 0.224 129 P C -0.439 176.855 177.300 -0.010 0.000 1.157 129 P CA 1.046 64.135 63.100 -0.019 0.000 0.799 129 P CB 0.470 32.173 31.700 0.004 0.000 0.809 130 D N -1.459 118.948 120.400 0.011 0.000 2.825 130 D HA 0.061 4.701 4.640 -0.001 0.000 0.327 130 D C -0.213 176.105 176.300 0.029 0.000 1.277 130 D CA -0.550 53.459 54.000 0.015 0.000 0.950 130 D CB -0.527 40.282 40.800 0.014 0.000 1.438 130 D HN -0.256 nan 8.370 nan 0.000 0.526 131 D N -1.077 119.341 120.400 0.031 0.000 2.319 131 D HA 0.004 4.643 4.640 -0.001 0.000 0.230 131 D C 0.872 177.197 176.300 0.042 0.000 1.094 131 D CA 0.317 54.341 54.000 0.041 0.000 0.856 131 D CB -0.372 40.452 40.800 0.040 0.000 0.915 131 D HN 0.266 nan 8.370 nan 0.000 0.517 132 S N -0.451 115.271 115.700 0.037 0.000 2.470 132 S HA -0.005 4.464 4.470 -0.001 0.000 0.225 132 S C 0.935 175.562 174.600 0.046 0.000 1.006 132 S CA -0.489 57.733 58.200 0.036 0.000 0.934 132 S CB -0.381 62.837 63.200 0.029 0.000 0.778 132 S HN 0.233 nan 8.310 nan 0.000 0.517 133 L N 3.301 124.557 121.223 0.056 0.000 2.433 133 L HA 0.329 4.669 4.340 -0.001 0.000 0.284 133 L C 0.180 177.099 176.870 0.082 0.000 1.120 133 L CA -0.089 54.795 54.840 0.072 0.000 0.879 133 L CB 0.107 42.218 42.059 0.086 0.000 1.232 133 L HN 0.239 nan 8.230 nan 0.000 0.454 134 E N 6.748 126.993 120.200 0.075 0.000 2.366 134 E HA 0.170 4.520 4.350 -0.001 0.000 0.266 134 E C -2.193 174.465 176.600 0.098 0.000 1.015 134 E CA -1.573 54.870 56.400 0.073 0.000 0.906 134 E CB 0.645 30.372 29.700 0.044 0.000 0.979 134 E HN 0.432 nan 8.360 nan 0.000 0.443 135 P HA -0.013 nan 4.420 nan 0.000 0.272 135 P C -0.050 177.336 177.300 0.144 0.000 1.230 135 P CA -0.232 62.956 63.100 0.146 0.000 0.788 135 P CB 0.405 32.183 31.700 0.129 0.000 0.949 136 F N 1.600 121.570 119.950 0.032 0.000 2.043 136 F HA -0.250 4.276 4.527 -0.001 0.000 0.297 136 F C 2.049 177.823 175.800 -0.044 0.000 1.121 136 F CA 1.579 59.544 58.000 -0.059 0.000 1.199 136 F CB -0.867 38.005 39.000 -0.214 0.000 0.968 136 F HN 0.200 nan 8.300 nan 0.000 0.478 137 F N 1.448 121.355 119.950 -0.072 0.000 2.161 137 F HA -0.209 4.317 4.527 -0.001 0.000 0.300 137 F C 2.003 177.705 175.800 -0.164 0.000 1.089 137 F CA 2.196 60.098 58.000 -0.162 0.000 1.282 137 F CB -0.722 38.258 39.000 -0.034 0.000 1.010 137 F HN 0.047 nan 8.300 nan 0.000 0.485 138 D N -0.729 119.697 120.400 0.043 0.000 2.092 138 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 138 D C 2.437 178.651 176.300 -0.144 0.000 0.994 138 D CA 1.910 55.910 54.000 0.001 0.000 0.828 138 D CB -0.481 40.356 40.800 0.062 0.000 0.963 138 D HN 0.149 nan 8.370 nan 0.000 0.450 139 S N 0.031 115.616 115.700 -0.193 0.000 2.383 139 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 139 S C 1.750 176.123 174.600 -0.378 0.000 1.030 139 S CA 0.390 58.443 58.200 -0.245 0.000 1.002 139 S CB -0.300 62.769 63.200 -0.219 0.000 0.829 139 S HN 0.162 nan 8.310 nan 0.000 0.467 140 L N 1.902 122.760 121.223 -0.609 0.000 1.994 140 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 140 L C 2.229 178.808 176.870 -0.485 0.000 1.071 140 L CA 1.684 56.119 54.840 -0.675 0.000 0.745 140 L CB -0.852 40.625 42.059 -0.969 0.000 0.892 140 L HN 0.141 nan 8.230 nan 0.000 0.431 141 V N -0.333 119.281 119.914 -0.499 0.000 2.343 141 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 141 V C 2.594 178.560 176.094 -0.212 0.000 1.051 141 V CA 2.007 64.109 62.300 -0.330 0.000 1.036 141 V CB -0.677 30.999 31.823 -0.245 0.000 0.654 141 V HN 0.452 nan 8.190 nan 0.000 0.451 142 K N -0.430 119.856 120.400 -0.190 0.000 2.097 142 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 142 K C 2.208 178.707 176.600 -0.168 0.000 1.050 142 K CA 1.347 57.549 56.287 -0.141 0.000 0.938 142 K CB -0.120 32.317 32.500 -0.106 0.000 0.718 142 K HN 0.536 nan 8.250 nan 0.000 0.442 143 Q N 0.007 119.689 119.800 -0.197 0.000 2.354 143 Q HA -0.026 4.314 4.340 -0.001 0.000 0.203 143 Q C 0.860 176.726 176.000 -0.224 0.000 0.933 143 Q CA 0.868 56.559 55.803 -0.186 0.000 0.901 143 Q CB 0.564 29.201 28.738 -0.168 0.000 1.007 143 Q HN 0.320 nan 8.270 nan 0.000 0.495 144 T N -3.336 111.067 114.554 -0.251 0.000 2.807 144 T HA 0.240 4.589 4.350 -0.001 0.000 0.277 144 T C 0.245 174.760 174.700 -0.308 0.000 1.006 144 T CA -0.841 61.106 62.100 -0.255 0.000 1.006 144 T CB 1.072 69.839 68.868 -0.168 0.000 1.274 144 T HN 0.034 nan 8.240 nan 0.000 0.569 145 H N -0.257 118.785 119.070 -0.046 0.000 2.537 145 H HA 0.364 4.920 4.556 -0.001 0.000 0.295 145 H C 0.098 175.416 175.328 -0.016 0.000 1.054 145 H CA -0.124 55.909 56.048 -0.025 0.000 1.156 145 H CB -0.256 29.502 29.762 -0.007 0.000 1.468 145 H HN 0.263 nan 8.280 nan 0.000 0.551 146 V N 3.686 123.612 119.914 0.020 0.000 2.521 146 V HA 0.035 4.155 4.120 -0.001 0.000 0.286 146 V C -1.703 174.404 176.094 0.022 0.000 1.034 146 V CA -1.144 61.162 62.300 0.010 0.000 1.045 146 V CB 0.820 32.587 31.823 -0.092 0.000 0.974 146 V HN 0.179 nan 8.190 nan 0.000 0.480 147 P HA 0.038 nan 4.420 nan 0.000 0.267 147 P C -0.134 177.262 177.300 0.159 0.000 1.200 147 P CA -0.203 62.961 63.100 0.107 0.000 0.772 147 P CB 0.297 32.069 31.700 0.120 0.000 0.855 148 N N 2.663 121.471 118.700 0.180 0.000 2.971 148 N HA 0.224 4.964 4.740 -0.001 0.000 0.294 148 N C -1.001 174.713 175.510 0.339 0.000 1.210 148 N CA 0.242 53.482 53.050 0.315 0.000 1.157 148 N CB -1.197 37.426 38.487 0.226 0.000 1.450 148 N HN 0.342 nan 8.380 nan 0.000 0.527 149 L N 1.895 123.375 121.223 0.428 0.000 2.643 149 L HA 0.495 4.835 4.340 -0.001 0.000 0.257 149 L C -1.777 175.225 176.870 0.221 0.000 0.922 149 L CA -0.894 54.043 54.840 0.160 0.000 0.909 149 L CB 0.849 42.945 42.059 0.062 0.000 1.424 149 L HN 0.126 nan 8.230 nan 0.000 0.422 150 F N 1.707 121.582 119.950 -0.125 0.000 2.620 150 F HA 0.948 5.474 4.527 -0.001 0.000 0.320 150 F C -0.690 175.040 175.800 -0.116 0.000 1.069 150 F CA -0.582 57.333 58.000 -0.142 0.000 0.953 150 F CB 1.812 40.632 39.000 -0.300 0.000 1.322 150 F HN 0.461 nan 8.300 nan 0.000 0.479 151 S N 1.567 117.286 115.700 0.032 0.000 2.549 151 S HA 0.852 5.322 4.470 -0.001 0.000 0.280 151 S C -1.548 173.092 174.600 0.066 0.000 1.109 151 S CA -0.829 57.286 58.200 -0.142 0.000 0.905 151 S CB 1.819 64.766 63.200 -0.422 0.000 1.081 151 S HN 0.851 nan 8.310 nan 0.000 0.477 152 L N 1.862 123.098 121.223 0.022 0.000 2.376 152 L HA 0.541 4.880 4.340 -0.001 0.000 0.275 152 L C -0.446 176.525 176.870 0.169 0.000 0.987 152 L CA -0.363 54.545 54.840 0.113 0.000 0.828 152 L CB 2.070 44.192 42.059 0.105 0.000 1.249 152 L HN 0.754 nan 8.230 nan 0.000 0.409 153 Q N 4.982 124.900 119.800 0.198 0.000 2.425 153 Q HA 0.465 4.804 4.340 -0.001 0.000 0.254 153 Q C -1.457 174.504 176.000 -0.065 0.000 1.032 153 Q CA -0.564 55.327 55.803 0.147 0.000 0.798 153 Q CB 1.121 29.933 28.738 0.124 0.000 1.210 153 Q HN 0.606 nan 8.270 nan 0.000 0.491 154 L N 3.367 124.489 121.223 -0.167 0.000 2.265 154 L HA 0.466 4.805 4.340 -0.001 0.000 0.288 154 L C -0.404 176.381 176.870 -0.142 0.000 1.058 154 L CA -0.760 53.813 54.840 -0.445 0.000 0.809 154 L CB 1.001 42.639 42.059 -0.701 0.000 1.179 154 L HN 0.588 nan 8.230 nan 0.000 0.429 155 c N 2.582 121.168 118.600 -0.024 0.000 2.358 155 c HA 0.649 5.219 4.570 -0.001 0.000 0.342 155 c C 1.347 175.528 174.090 0.150 0.000 1.234 155 c CA -0.595 55.773 56.329 0.064 0.000 1.969 155 c CB 0.976 43.512 42.510 0.043 0.000 2.346 155 c HN 1.005 nan 8.230 nan 0.000 0.525 156 G N 1.357 110.211 108.800 0.090 0.000 2.679 156 G HA2 0.632 4.591 3.960 -0.001 0.000 0.202 156 G HA3 0.632 4.591 3.960 -0.001 0.000 0.202 156 G C -0.219 174.714 174.900 0.055 0.000 1.566 156 G CA 0.586 45.736 45.100 0.085 0.000 1.074 156 G HN 1.287 nan 8.290 nan 0.000 0.564 171 G N -1.094 107.782 108.800 0.126 0.000 2.782 171 G HA2 1.138 5.098 3.960 -0.001 0.000 0.304 171 G HA3 1.138 5.098 3.960 -0.001 0.000 0.304 171 G C -0.124 174.856 174.900 0.134 0.000 1.315 171 G CA -0.216 44.948 45.100 0.107 0.000 0.791 171 G HN 2.529 nan 8.290 nan 0.000 0.519 172 G N -1.708 107.110 108.800 0.031 0.000 2.368 172 G HA2 0.523 4.482 3.960 -0.001 0.000 0.269 172 G HA3 0.523 4.482 3.960 -0.001 0.000 0.269 172 G C -1.376 173.510 174.900 -0.022 0.000 1.291 172 G CA 0.494 45.579 45.100 -0.026 0.000 0.903 172 G HN 1.444 nan 8.290 nan 0.000 0.483 173 S N -0.128 115.561 115.700 -0.018 0.000 2.614 173 S HA 0.620 5.090 4.470 -0.001 0.000 0.275 173 S C -0.642 173.994 174.600 0.059 0.000 1.161 173 S CA -0.418 57.800 58.200 0.029 0.000 0.969 173 S CB 1.468 64.696 63.200 0.048 0.000 1.059 173 S HN 0.779 nan 8.310 nan 0.000 0.482 174 M N 5.420 125.053 119.600 0.054 0.000 2.036 174 M HA 0.475 4.954 4.480 -0.001 0.000 0.337 174 M C -1.590 174.763 176.300 0.088 0.000 1.012 174 M CA -0.631 54.708 55.300 0.066 0.000 0.962 174 M CB 0.085 32.688 32.600 0.006 0.000 1.423 174 M HN 0.426 nan 8.290 nan 0.000 0.405 175 I N 6.406 127.040 120.570 0.107 0.000 2.301 175 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 175 I C -0.083 176.047 176.117 0.021 0.000 1.046 175 I CA -0.302 61.018 61.300 0.034 0.000 1.282 175 I CB 0.409 38.398 38.000 -0.019 0.000 1.409 175 I HN 0.718 nan 8.210 nan 0.000 0.484 176 I N 5.260 125.861 120.570 0.052 0.000 2.315 176 I HA 0.373 4.542 4.170 -0.001 0.000 0.291 176 I C 1.120 177.287 176.117 0.083 0.000 1.006 176 I CA 0.149 61.548 61.300 0.166 0.000 1.265 176 I CB 1.360 39.483 38.000 0.204 0.000 1.387 176 I HN 0.864 nan 8.210 nan 0.000 0.475 177 G N 3.962 112.860 108.800 0.163 0.000 2.157 177 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.239 177 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.239 177 G C 0.172 175.048 174.900 -0.041 0.000 0.982 177 G CA -0.204 44.961 45.100 0.108 0.000 0.650 177 G HN 1.140 nan 8.290 nan 0.000 0.527 178 G N -1.234 107.416 108.800 -0.250 0.000 2.548 178 G HA2 0.634 4.594 3.960 -0.001 0.000 0.301 178 G HA3 0.634 4.594 3.960 -0.001 0.000 0.301 178 G C -1.554 173.143 174.900 -0.338 0.000 1.349 178 G CA -0.537 44.282 45.100 -0.469 0.000 0.792 178 G HN 0.769 nan 8.290 nan 0.000 0.481 179 I N 1.288 121.800 120.570 -0.097 0.000 2.468 179 I HA 0.262 4.431 4.170 -0.001 0.000 0.284 179 I C -1.229 175.158 176.117 0.450 0.000 1.038 179 I CA -0.627 60.788 61.300 0.192 0.000 1.083 179 I CB 2.084 40.207 38.000 0.205 0.000 1.223 179 I HN 0.353 nan 8.210 nan 0.000 0.443 180 D N 4.949 125.651 120.400 0.504 0.000 2.316 180 D HA 0.067 4.706 4.640 -0.001 0.000 0.245 180 D C 0.865 177.409 176.300 0.406 0.000 1.171 180 D CA -0.002 54.280 54.000 0.470 0.000 0.856 180 D CB 1.052 42.042 40.800 0.317 0.000 1.090 180 D HN 0.504 nan 8.370 nan 0.000 0.476 181 H N 1.881 121.087 119.070 0.227 0.000 2.457 181 H HA -0.110 4.446 4.556 -0.001 0.000 0.294 181 H C 2.021 177.244 175.328 -0.176 0.000 1.064 181 H CA 1.854 57.919 56.048 0.028 0.000 1.330 181 H CB 0.413 30.171 29.762 -0.006 0.000 1.395 181 H HN 0.381 nan 8.280 nan 0.000 0.541 182 S N -0.608 115.072 115.700 -0.032 0.000 2.481 182 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 182 S C 1.696 176.196 174.600 -0.167 0.000 0.996 182 S CA 0.518 58.648 58.200 -0.117 0.000 0.942 182 S CB -0.303 62.871 63.200 -0.043 0.000 0.768 182 S HN 0.414 nan 8.310 nan 0.000 0.520 183 L N 0.708 121.807 121.223 -0.207 0.000 2.612 183 L HA 0.346 4.685 4.340 -0.001 0.000 0.230 183 L C 0.249 177.017 176.870 -0.170 0.000 1.140 183 L CA -0.373 54.287 54.840 -0.301 0.000 0.896 183 L CB -0.611 41.038 42.059 -0.684 0.000 1.065 183 L HN 0.579 nan 8.230 nan 0.000 0.447 184 Y N -2.543 117.603 120.300 -0.257 0.000 2.670 184 Y HA 0.661 5.211 4.550 -0.001 0.000 0.334 184 Y C -0.470 175.362 175.900 -0.114 0.000 1.185 184 Y CA -1.639 56.395 58.100 -0.109 0.000 1.053 184 Y CB 0.818 39.295 38.460 0.028 0.000 1.298 184 Y HN -0.077 nan 8.280 nan 0.000 0.459 185 T N -0.812 113.734 114.554 -0.014 0.000 2.930 185 T HA 0.783 5.133 4.350 -0.001 0.000 0.290 185 T C 0.470 175.206 174.700 0.060 0.000 1.052 185 T CA -0.248 61.785 62.100 -0.112 0.000 1.017 185 T CB 1.102 69.938 68.868 -0.053 0.000 1.137 185 T HN 2.350 nan 8.240 nan 0.000 0.511 186 G N 1.531 110.333 108.800 0.003 0.000 2.601 186 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.252 186 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.252 186 G C -0.134 174.871 174.900 0.174 0.000 1.294 186 G CA -0.190 44.963 45.100 0.088 0.000 0.912 186 G HN 1.264 nan 8.290 nan 0.000 0.574 187 S N -0.528 115.270 115.700 0.164 0.000 2.617 187 S HA 0.637 5.106 4.470 -0.001 0.000 0.283 187 S C 0.433 175.032 174.600 -0.002 0.000 1.189 187 S CA -0.549 57.684 58.200 0.055 0.000 1.036 187 S CB 1.413 64.542 63.200 -0.118 0.000 1.014 187 S HN 0.633 nan 8.310 nan 0.000 0.522 188 L N 2.083 123.198 121.223 -0.180 0.000 2.290 188 L HA 0.369 4.708 4.340 -0.001 0.000 0.284 188 L C -0.985 175.469 176.870 -0.693 0.000 1.078 188 L CA -0.175 54.410 54.840 -0.424 0.000 0.815 188 L CB 0.486 42.238 42.059 -0.511 0.000 1.162 188 L HN 0.640 nan 8.230 nan 0.000 0.435 189 W N 2.669 123.562 121.300 -0.680 0.000 2.573 189 W HA 0.478 5.137 4.660 -0.001 0.000 0.326 189 W C -0.782 175.074 176.519 -1.105 0.000 1.049 189 W CA -0.254 56.521 57.345 -0.950 0.000 1.220 189 W CB 1.253 29.843 29.460 -1.449 0.000 1.373 189 W HN 0.209 nan 8.180 nan 0.000 0.507 190 Y N 1.496 121.584 120.300 -0.352 0.000 2.364 190 Y HA 0.491 5.041 4.550 -0.001 0.000 0.340 190 Y C 0.467 176.558 175.900 0.317 0.000 0.975 190 Y CA -0.799 57.285 58.100 -0.027 0.000 1.089 190 Y CB 2.339 40.766 38.460 -0.054 0.000 1.192 190 Y HN 0.145 nan 8.280 nan 0.000 0.454 191 T N 5.017 119.926 114.554 0.591 0.000 2.888 191 T HA 0.510 4.860 4.350 -0.001 0.000 0.284 191 T C -2.840 172.054 174.700 0.324 0.000 1.017 191 T CA -2.632 59.772 62.100 0.506 0.000 1.022 191 T CB 1.097 70.242 68.868 0.462 0.000 1.013 191 T HN 0.233 nan 8.240 nan 0.000 0.465 192 P HA 0.311 nan 4.420 nan 0.000 0.275 192 P C -0.511 176.906 177.300 0.195 0.000 1.227 192 P CA -0.255 62.956 63.100 0.186 0.000 0.781 192 P CB 0.265 32.052 31.700 0.145 0.000 0.906 193 I N 3.615 124.301 120.570 0.194 0.000 2.389 193 I HA 0.113 4.282 4.170 -0.001 0.000 0.295 193 I C 2.035 178.256 176.117 0.174 0.000 1.117 193 I CA -0.013 61.425 61.300 0.229 0.000 1.317 193 I CB 0.195 38.365 38.000 0.283 0.000 1.431 193 I HN 0.452 nan 8.210 nan 0.000 0.521 194 R N 5.772 126.384 120.500 0.186 0.000 2.082 194 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 194 R C 0.971 177.327 176.300 0.092 0.000 1.136 194 R CA 1.431 57.614 56.100 0.138 0.000 0.935 194 R CB 0.236 30.633 30.300 0.162 0.000 0.842 194 R HN 0.574 nan 8.270 nan 0.000 0.430 195 R N 0.319 120.901 120.500 0.138 0.000 2.686 195 R HA 0.157 4.496 4.340 -0.001 0.000 0.283 195 R C -1.524 174.855 176.300 0.132 0.000 0.978 195 R CA -0.476 55.640 56.100 0.027 0.000 0.897 195 R CB 1.740 31.950 30.300 -0.150 0.000 1.192 195 R HN 0.044 nan 8.270 nan 0.000 0.457 196 E N 4.884 125.010 120.200 -0.125 0.000 1.963 196 E HA 0.146 4.496 4.350 -0.001 0.000 0.274 196 E C -0.406 176.113 176.600 -0.135 0.000 1.061 196 E CA -0.141 55.953 56.400 -0.509 0.000 0.847 196 E CB 0.407 29.376 29.700 -1.218 0.000 1.083 196 E HN 0.577 nan 8.360 nan 0.000 0.402 197 W N 2.266 123.509 121.300 -0.094 0.000 4.548 197 W HA 0.153 4.813 4.660 -0.001 0.000 0.165 197 W C -0.575 175.920 176.519 -0.041 0.000 3.454 197 W CA -0.321 57.007 57.345 -0.029 0.000 1.250 197 W CB -0.527 28.888 29.460 -0.075 0.000 2.050 197 W HN 0.151 nan 8.180 nan 0.000 0.444 198 Y N 1.134 121.119 120.300 -0.525 0.000 2.258 198 Y HA 0.241 4.791 4.550 -0.001 0.000 0.345 198 Y C 0.180 176.001 175.900 -0.131 0.000 1.303 198 Y CA 0.041 57.884 58.100 -0.428 0.000 1.537 198 Y CB -0.050 38.009 38.460 -0.668 0.000 1.383 198 Y HN -0.125 nan 8.280 nan 0.000 0.606 199 Y N 0.689 121.182 120.300 0.321 0.000 2.570 199 Y HA 0.097 4.647 4.550 -0.001 0.000 0.336 199 Y C 0.432 176.504 175.900 0.286 0.000 1.284 199 Y CA -0.390 57.927 58.100 0.362 0.000 1.761 199 Y CB -0.430 38.270 38.460 0.400 0.000 1.724 199 Y HN 0.442 nan 8.280 nan 0.000 0.455 200 E N 2.461 122.901 120.200 0.399 0.000 2.289 200 E HA 0.398 4.747 4.350 -0.001 0.000 0.278 200 E C -0.570 176.211 176.600 0.301 0.000 1.032 200 E CA -0.555 56.054 56.400 0.348 0.000 0.854 200 E CB 0.767 30.774 29.700 0.511 0.000 1.046 200 E HN 0.396 nan 8.360 nan 0.000 0.409 201 V N 1.977 122.033 119.914 0.238 0.000 3.181 201 V HA 0.650 4.769 4.120 -0.001 0.000 0.314 201 V C -0.434 175.753 176.094 0.154 0.000 1.173 201 V CA -0.956 61.461 62.300 0.196 0.000 1.052 201 V CB 1.617 33.549 31.823 0.181 0.000 1.123 201 V HN 0.659 nan 8.190 nan 0.000 0.454 202 I N 1.614 122.253 120.570 0.115 0.000 2.439 202 I HA 0.477 4.647 4.170 -0.001 0.000 0.285 202 I C -0.884 175.257 176.117 0.041 0.000 1.021 202 I CA -0.390 60.967 61.300 0.096 0.000 1.091 202 I CB 1.831 39.892 38.000 0.102 0.000 1.242 202 I HN 0.521 nan 8.210 nan 0.000 0.439 203 I N 6.780 127.385 120.570 0.059 0.000 2.331 203 I HA 0.131 4.300 4.170 -0.001 0.000 0.292 203 I C 1.106 177.295 176.117 0.121 0.000 0.998 203 I CA -0.245 61.071 61.300 0.027 0.000 1.267 203 I CB 1.642 39.646 38.000 0.007 0.000 1.386 203 I HN 0.490 nan 8.210 nan 0.000 0.476 204 V N 2.994 122.946 119.914 0.063 0.000 3.661 204 V HA 0.418 4.537 4.120 -0.001 0.000 0.271 204 V C 0.505 176.646 176.094 0.079 0.000 1.315 204 V CA 0.129 62.478 62.300 0.081 0.000 1.072 204 V CB -0.047 31.784 31.823 0.014 0.000 0.830 204 V HN 0.871 nan 8.190 nan 0.000 0.443 205 R N -0.472 120.032 120.500 0.006 0.000 2.664 205 R HA 0.660 4.999 4.340 -0.001 0.000 0.260 205 R C -2.484 173.693 176.300 -0.204 0.000 1.062 205 R CA -0.351 55.688 56.100 -0.102 0.000 0.902 205 R CB 2.518 32.529 30.300 -0.482 0.000 1.258 205 R HN 0.053 nan 8.270 nan 0.000 0.465 206 V N 2.550 122.287 119.914 -0.296 0.000 2.709 206 V HA 0.502 4.622 4.120 -0.001 0.000 0.308 206 V C -0.829 175.200 176.094 -0.108 0.000 1.062 206 V CA -0.735 61.389 62.300 -0.293 0.000 0.901 206 V CB 2.031 33.493 31.823 -0.602 0.000 1.003 206 V HN 0.792 nan 8.190 nan 0.000 0.425 207 E N 4.231 124.405 120.200 -0.042 0.000 2.317 207 E HA 0.625 4.975 4.350 -0.001 0.000 0.270 207 E C -1.548 175.045 176.600 -0.012 0.000 0.885 207 E CA -0.869 55.526 56.400 -0.008 0.000 0.760 207 E CB 2.802 32.526 29.700 0.040 0.000 1.227 207 E HN 0.382 nan 8.360 nan 0.000 0.434 208 I N 2.800 123.372 120.570 0.004 0.000 2.410 208 I HA 0.206 4.375 4.170 -0.001 0.000 0.286 208 I C -0.141 176.002 176.117 0.044 0.000 1.009 208 I CA -0.784 60.532 61.300 0.027 0.000 1.111 208 I CB 0.825 38.838 38.000 0.022 0.000 1.262 208 I HN 0.583 nan 8.210 nan 0.000 0.443 209 N N 5.071 123.810 118.700 0.066 0.000 2.716 209 N HA -0.218 4.522 4.740 -0.001 0.000 0.250 209 N C 1.200 176.735 175.510 0.043 0.000 1.033 209 N CA 1.439 54.528 53.050 0.065 0.000 0.727 209 N CB -0.754 37.778 38.487 0.075 0.000 0.950 209 N HN 1.134 nan 8.380 nan 0.000 0.541 210 G N -1.330 107.490 108.800 0.034 0.000 2.205 210 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.261 210 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.261 210 G C -0.056 174.853 174.900 0.015 0.000 0.980 210 G CA 0.516 45.632 45.100 0.027 0.000 0.632 210 G HN 0.632 nan 8.290 nan 0.000 0.533 211 Q N 1.029 120.836 119.800 0.012 0.000 2.314 211 Q HA 0.425 4.765 4.340 -0.001 0.000 0.257 211 Q C -0.214 175.782 176.000 -0.007 0.000 0.975 211 Q CA -0.627 55.177 55.803 0.002 0.000 0.933 211 Q CB 0.555 29.295 28.738 0.003 0.000 1.195 211 Q HN 0.288 nan 8.270 nan 0.000 0.426 212 D N 3.005 123.395 120.400 -0.018 0.000 2.472 212 D HA -0.100 4.539 4.640 -0.001 0.000 0.237 212 D C 0.538 176.838 176.300 -0.000 0.000 1.141 212 D CA 0.079 54.064 54.000 -0.024 0.000 0.875 212 D CB 0.974 41.750 40.800 -0.041 0.000 1.192 212 D HN 0.529 nan 8.370 nan 0.000 0.450 213 L N 3.043 124.281 121.223 0.025 0.000 2.313 213 L HA 0.028 4.368 4.340 -0.001 0.000 0.214 213 L C 1.184 178.098 176.870 0.073 0.000 1.119 213 L CA 0.922 55.799 54.840 0.061 0.000 0.809 213 L CB -0.797 41.328 42.059 0.110 0.000 0.933 213 L HN 0.731 nan 8.230 nan 0.000 0.449 214 K N -0.770 119.672 120.400 0.071 0.000 3.161 214 K HA -0.224 4.095 4.320 -0.001 0.000 0.270 214 K C -0.275 176.328 176.600 0.005 0.000 1.115 214 K CA 0.900 57.200 56.287 0.023 0.000 0.789 214 K CB -1.520 30.980 32.500 -0.001 0.000 1.256 214 K HN 0.320 nan 8.250 nan 0.000 0.492 215 M N 0.559 120.168 119.600 0.014 0.000 2.508 215 M HA 0.276 4.755 4.480 -0.001 0.000 0.327 215 M C -0.556 175.588 176.300 -0.260 0.000 1.160 215 M CA -0.826 54.401 55.300 -0.121 0.000 0.980 215 M CB 1.306 33.819 32.600 -0.144 0.000 1.693 215 M HN 0.194 nan 8.290 nan 0.000 0.452 216 D N 2.362 122.618 120.400 -0.239 0.000 2.520 216 D HA -0.064 4.575 4.640 -0.001 0.000 0.243 216 D C 1.073 177.116 176.300 -0.428 0.000 1.160 216 D CA 0.041 53.896 54.000 -0.241 0.000 0.877 216 D CB 0.731 41.426 40.800 -0.175 0.000 1.150 216 D HN 0.851 nan 8.370 nan 0.000 0.494 217 c N 3.504 121.901 118.600 -0.339 0.000 2.466 217 c HA 0.080 4.650 4.570 -0.001 0.000 0.283 217 c C 1.956 175.915 174.090 -0.218 0.000 1.472 217 c CA -0.296 55.810 56.329 -0.373 0.000 1.765 217 c CB -0.730 41.757 42.510 -0.038 0.000 1.724 217 c HN 0.571 nan 8.230 nan 0.000 0.560 218 K N 0.747 121.051 120.400 -0.160 0.000 2.288 218 K HA -0.038 4.282 4.320 -0.001 0.000 0.201 218 K C 2.099 178.663 176.600 -0.060 0.000 1.048 218 K CA 0.956 57.219 56.287 -0.039 0.000 0.956 218 K CB -0.052 32.446 32.500 -0.003 0.000 0.746 218 K HN 0.533 nan 8.250 nan 0.000 0.461 219 E N 0.067 120.138 120.200 -0.214 0.000 2.153 219 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 219 E C 1.694 178.308 176.600 0.024 0.000 0.988 219 E CA 1.302 57.619 56.400 -0.138 0.000 0.811 219 E CB -0.195 29.366 29.700 -0.233 0.000 0.746 219 E HN 0.548 nan 8.360 nan 0.000 0.466 220 Y N 0.569 120.903 120.300 0.057 0.000 2.439 220 Y HA 0.002 4.552 4.550 -0.001 0.000 0.292 220 Y C 1.489 177.429 175.900 0.067 0.000 1.130 220 Y CA 0.216 58.345 58.100 0.049 0.000 1.254 220 Y CB 0.175 38.649 38.460 0.022 0.000 1.000 220 Y HN -0.010 nan 8.280 nan 0.000 0.554 221 N N -0.811 118.023 118.700 0.224 0.000 2.338 221 N HA -0.002 4.738 4.740 -0.001 0.000 0.251 221 N C -1.248 174.397 175.510 0.225 0.000 1.199 221 N CA 0.002 53.175 53.050 0.205 0.000 0.879 221 N CB 0.370 38.983 38.487 0.209 0.000 1.159 221 N HN 0.198 nan 8.380 nan 0.000 0.514 222 Y N 2.648 122.952 120.300 0.007 0.000 2.369 222 Y HA 0.185 4.735 4.550 -0.001 0.000 0.337 222 Y C 0.607 176.443 175.900 -0.106 0.000 0.961 222 Y CA -1.340 56.674 58.100 -0.142 0.000 1.186 222 Y CB 0.652 38.949 38.460 -0.272 0.000 1.139 222 Y HN -0.007 nan 8.280 nan 0.000 0.494 223 D N 3.788 123.830 120.400 -0.596 0.000 2.339 223 D HA 0.082 4.722 4.640 -0.001 0.000 0.217 223 D C -0.500 175.906 176.300 0.176 0.000 1.050 223 D CA 0.197 54.055 54.000 -0.237 0.000 0.856 223 D CB 0.192 40.857 40.800 -0.224 0.000 0.922 223 D HN 0.620 nan 8.370 nan 0.000 0.518 224 K N -1.952 118.505 120.400 0.094 0.000 2.642 224 K HA 0.539 4.859 4.320 -0.001 0.000 0.290 224 K C -1.587 175.061 176.600 0.081 0.000 1.006 224 K CA -0.826 55.560 56.287 0.166 0.000 0.869 224 K CB 1.160 33.790 32.500 0.216 0.000 1.499 224 K HN -0.186 nan 8.250 nan 0.000 0.403 225 S N 1.220 116.987 115.700 0.111 0.000 2.500 225 S HA 0.710 5.180 4.470 -0.001 0.000 0.301 225 S C -0.510 174.136 174.600 0.076 0.000 1.092 225 S CA -0.865 57.378 58.200 0.073 0.000 1.030 225 S CB 0.618 63.874 63.200 0.094 0.000 1.031 225 S HN 0.582 nan 8.310 nan 0.000 0.483 226 I N -0.983 119.607 120.570 0.034 0.000 2.769 226 I HA 0.706 4.875 4.170 -0.001 0.000 0.298 226 I C -1.257 174.934 176.117 0.124 0.000 1.128 226 I CA -1.289 60.054 61.300 0.073 0.000 1.031 226 I CB 1.840 39.792 38.000 -0.078 0.000 1.235 226 I HN 0.243 nan 8.210 nan 0.000 0.423 227 V N 3.340 123.391 119.914 0.228 0.000 2.368 227 V HA 0.343 4.463 4.120 -0.001 0.000 0.266 227 V C -0.694 175.556 176.094 0.261 0.000 1.045 227 V CA 0.212 62.660 62.300 0.247 0.000 0.899 227 V CB 0.700 32.681 31.823 0.263 0.000 1.006 227 V HN 0.740 nan 8.190 nan 0.000 0.470 228 D N 3.102 123.604 120.400 0.171 0.000 2.542 228 D HA 0.256 4.895 4.640 -0.001 0.000 0.252 228 D C 0.987 177.344 176.300 0.095 0.000 1.222 228 D CA -0.189 53.887 54.000 0.126 0.000 0.895 228 D CB 2.093 42.935 40.800 0.071 0.000 1.207 228 D HN 0.453 nan 8.370 nan 0.000 0.558 229 S N 1.452 117.193 115.700 0.068 0.000 2.522 229 S HA 0.060 4.529 4.470 -0.001 0.000 0.227 229 S C 1.694 176.326 174.600 0.054 0.000 0.986 229 S CA 0.401 58.635 58.200 0.055 0.000 0.929 229 S CB 0.168 63.366 63.200 -0.004 0.000 0.769 229 S HN 0.412 nan 8.310 nan 0.000 0.529 230 G N 0.618 109.428 108.800 0.017 0.000 3.314 230 G HA2 0.355 4.314 3.960 -0.001 0.000 0.238 230 G HA3 0.355 4.314 3.960 -0.001 0.000 0.238 230 G C -0.127 174.768 174.900 -0.007 0.000 1.184 230 G CA -0.207 44.881 45.100 -0.019 0.000 0.806 230 G HN 0.441 nan 8.290 nan 0.000 0.536 231 T N -0.133 114.435 114.554 0.023 0.000 2.812 231 T HA 0.340 4.689 4.350 -0.001 0.000 0.282 231 T C 1.293 176.019 174.700 0.043 0.000 0.990 231 T CA -0.393 61.717 62.100 0.016 0.000 0.960 231 T CB 1.998 70.868 68.868 0.003 0.000 0.948 231 T HN -0.017 nan 8.240 nan 0.000 0.438 232 T N 3.064 117.638 114.554 0.033 0.000 2.701 232 T HA -0.033 4.316 4.350 -0.001 0.000 0.263 232 T C 1.107 175.830 174.700 0.039 0.000 1.040 232 T CA 1.070 63.197 62.100 0.045 0.000 1.147 232 T CB -0.099 68.783 68.868 0.024 0.000 0.865 232 T HN 0.399 nan 8.240 nan 0.000 0.426 233 N N 0.959 119.663 118.700 0.007 0.000 2.434 233 N HA 0.394 5.133 4.740 -0.001 0.000 0.266 233 N C -0.790 174.718 175.510 -0.005 0.000 1.223 233 N CA -0.756 52.285 53.050 -0.016 0.000 0.972 233 N CB 0.335 38.789 38.487 -0.055 0.000 1.207 233 N HN 0.084 nan 8.380 nan 0.000 0.525 234 L N 1.234 122.446 121.223 -0.018 0.000 2.278 234 L HA 0.305 4.644 4.340 -0.001 0.000 0.287 234 L C -0.292 176.562 176.870 -0.026 0.000 1.072 234 L CA 0.075 54.910 54.840 -0.008 0.000 0.819 234 L CB -0.134 41.922 42.059 -0.005 0.000 1.176 234 L HN 0.366 nan 8.230 nan 0.000 0.435 235 R N 6.086 126.573 120.500 -0.022 0.000 2.445 235 R HA 0.704 5.044 4.340 -0.001 0.000 0.308 235 R C -1.264 175.033 176.300 -0.005 0.000 0.961 235 R CA -0.779 55.295 56.100 -0.043 0.000 0.862 235 R CB 1.512 31.769 30.300 -0.072 0.000 1.144 235 R HN 0.595 nan 8.270 nan 0.000 0.447 236 L N 3.412 124.651 121.223 0.027 0.000 2.370 236 L HA 0.527 4.866 4.340 -0.001 0.000 0.266 236 L C -2.336 174.582 176.870 0.080 0.000 1.002 236 L CA -2.733 52.164 54.840 0.095 0.000 0.818 236 L CB 2.366 44.548 42.059 0.205 0.000 1.325 236 L HN 0.270 nan 8.230 nan 0.000 0.418 237 P HA -0.019 nan 4.420 nan 0.000 0.267 237 P C 0.238 177.622 177.300 0.140 0.000 1.201 237 P CA -0.057 63.093 63.100 0.083 0.000 0.775 237 P CB 0.690 32.459 31.700 0.113 0.000 0.854 238 K N 3.087 123.552 120.400 0.109 0.000 2.015 238 K HA -0.291 4.029 4.320 -0.001 0.000 0.220 238 K C 1.769 178.485 176.600 0.193 0.000 1.055 238 K CA 2.302 58.677 56.287 0.147 0.000 0.951 238 K CB -0.238 32.320 32.500 0.098 0.000 0.725 238 K HN 0.222 nan 8.250 nan 0.000 0.449 239 K N -0.124 120.358 120.400 0.137 0.000 2.217 239 K HA -0.056 4.263 4.320 -0.001 0.000 0.202 239 K C 1.766 178.437 176.600 0.119 0.000 1.051 239 K CA 0.861 57.211 56.287 0.105 0.000 0.952 239 K CB 0.252 32.788 32.500 0.059 0.000 0.736 239 K HN 0.056 nan 8.250 nan 0.000 0.453 240 V N 0.793 120.806 119.914 0.165 0.000 2.323 240 V HA -0.197 3.923 4.120 -0.001 0.000 0.244 240 V C 1.914 178.113 176.094 0.176 0.000 1.041 240 V CA 1.617 64.036 62.300 0.197 0.000 1.025 240 V CB -0.603 31.378 31.823 0.263 0.000 0.656 240 V HN 0.305 nan 8.190 nan 0.000 0.451 241 F N 1.520 121.511 119.950 0.069 0.000 2.046 241 F HA -0.221 4.305 4.527 -0.001 0.000 0.297 241 F C 2.430 178.268 175.800 0.063 0.000 1.123 241 F CA 2.274 60.314 58.000 0.067 0.000 1.199 241 F CB -0.426 38.613 39.000 0.065 0.000 0.972 241 F HN 0.201 nan 8.300 nan 0.000 0.474 242 E N 0.150 120.371 120.200 0.035 0.000 2.070 242 E HA -0.272 4.078 4.350 -0.001 0.000 0.197 242 E C 2.331 178.850 176.600 -0.134 0.000 1.004 242 E CA 1.319 57.669 56.400 -0.082 0.000 0.805 242 E CB -0.528 29.197 29.700 0.041 0.000 0.744 242 E HN 0.527 nan 8.360 nan 0.000 0.451 243 A N 1.228 124.015 122.820 -0.055 0.000 1.930 243 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 243 A C 2.352 179.887 177.584 -0.081 0.000 1.175 243 A CA 1.573 53.581 52.037 -0.047 0.000 0.627 243 A CB -0.568 18.442 19.000 0.016 0.000 0.815 243 A HN 0.297 nan 8.150 nan 0.000 0.443 244 A N -0.476 122.290 122.820 -0.090 0.000 1.858 244 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 244 A C 2.224 179.713 177.584 -0.158 0.000 1.190 244 A CA 1.785 53.764 52.037 -0.097 0.000 0.617 244 A CB -1.075 17.887 19.000 -0.063 0.000 0.827 244 A HN 0.387 nan 8.150 nan 0.000 0.443 245 V N 0.538 120.274 119.914 -0.297 0.000 2.332 245 V HA -0.312 3.808 4.120 -0.001 0.000 0.248 245 V C 2.585 178.417 176.094 -0.438 0.000 1.055 245 V CA 2.517 64.589 62.300 -0.380 0.000 1.038 245 V CB -0.710 30.768 31.823 -0.575 0.000 0.651 245 V HN 0.732 nan 8.190 nan 0.000 0.450 246 K N -0.182 120.018 120.400 -0.334 0.000 2.063 246 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 246 K C 2.461 178.937 176.600 -0.207 0.000 1.048 246 K CA 1.925 58.047 56.287 -0.275 0.000 0.928 246 K CB -0.340 32.052 32.500 -0.181 0.000 0.713 246 K HN 0.397 nan 8.250 nan 0.000 0.442 247 S N 0.359 115.972 115.700 -0.144 0.000 2.368 247 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 247 S C 1.863 176.434 174.600 -0.049 0.000 1.029 247 S CA 1.140 59.293 58.200 -0.078 0.000 0.988 247 S CB -0.222 62.950 63.200 -0.046 0.000 0.838 247 S HN 0.368 nan 8.310 nan 0.000 0.462 248 I N 0.888 121.428 120.570 -0.050 0.000 2.394 248 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 248 I C 2.479 178.639 176.117 0.072 0.000 1.136 248 I CA 0.994 62.348 61.300 0.089 0.000 1.425 248 I CB -0.229 37.901 38.000 0.216 0.000 1.079 248 I HN 0.229 nan 8.210 nan 0.000 0.425 249 K N 1.076 121.322 120.400 -0.257 0.000 2.026 249 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 249 K C 2.317 178.871 176.600 -0.077 0.000 1.048 249 K CA 1.565 57.683 56.287 -0.283 0.000 0.929 249 K CB -0.280 31.878 32.500 -0.569 0.000 0.713 249 K HN 0.295 nan 8.250 nan 0.000 0.439 250 A N 1.341 124.106 122.820 -0.092 0.000 1.902 250 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 250 A C 2.335 179.909 177.584 -0.016 0.000 1.181 250 A CA 1.901 53.906 52.037 -0.055 0.000 0.623 250 A CB -0.680 18.285 19.000 -0.057 0.000 0.818 250 A HN 0.347 nan 8.150 nan 0.000 0.443 251 A N 0.065 122.897 122.820 0.019 0.000 1.929 251 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 251 A C 2.188 179.790 177.584 0.029 0.000 1.176 251 A CA 1.888 53.950 52.037 0.043 0.000 0.628 251 A CB -0.668 18.387 19.000 0.092 0.000 0.816 251 A HN 0.991 nan 8.150 nan 0.000 0.444 252 S N 0.114 115.844 115.700 0.051 0.000 2.660 252 S HA 0.073 4.542 4.470 -0.001 0.000 0.227 252 S C 1.308 175.863 174.600 -0.075 0.000 0.948 252 S CA 0.584 58.752 58.200 -0.053 0.000 0.948 252 S CB -0.437 62.743 63.200 -0.034 0.000 0.779 252 S HN 0.721 nan 8.310 nan 0.000 0.487 253 S N 1.430 117.095 115.700 -0.059 0.000 2.555 253 S HA -0.112 4.357 4.470 -0.001 0.000 0.230 253 S C 1.700 176.225 174.600 -0.125 0.000 0.978 253 S CA 0.862 59.005 58.200 -0.096 0.000 0.934 253 S CB -1.344 61.814 63.200 -0.070 0.000 0.766 253 S HN 0.679 nan 8.310 nan 0.000 0.533 254 T N 0.289 114.775 114.554 -0.113 0.000 2.897 254 T HA -0.007 4.343 4.350 -0.001 0.000 0.271 254 T C 0.395 175.018 174.700 -0.129 0.000 1.084 254 T CA 0.946 62.985 62.100 -0.102 0.000 1.123 254 T CB -0.411 68.409 68.868 -0.080 0.000 0.865 254 T HN 0.644 nan 8.240 nan 0.000 0.496 255 E N 0.315 120.387 120.200 -0.214 0.000 2.292 255 E HA 0.467 4.816 4.350 -0.001 0.000 0.272 255 E C -0.997 175.173 176.600 -0.717 0.000 0.881 255 E CA -1.100 55.102 56.400 -0.332 0.000 0.754 255 E CB 1.568 31.166 29.700 -0.170 0.000 1.201 255 E HN -0.053 nan 8.360 nan 0.000 0.425 256 K N 2.062 122.083 120.400 -0.630 0.000 2.123 256 K HA 0.568 4.887 4.320 -0.001 0.000 0.259 256 K C -0.744 175.401 176.600 -0.758 0.000 0.960 256 K CA -0.413 55.495 56.287 -0.631 0.000 0.872 256 K CB 0.800 33.156 32.500 -0.239 0.000 1.079 256 K HN 0.364 nan 8.250 nan 0.000 0.440 257 F N 1.278 121.287 119.950 0.099 0.000 2.611 257 F HA 0.499 5.026 4.527 -0.001 0.000 0.324 257 F C -1.758 174.124 175.800 0.136 0.000 1.061 257 F CA -2.233 55.746 58.000 -0.034 0.000 0.954 257 F CB 0.557 39.323 39.000 -0.391 0.000 1.301 257 F HN 0.349 nan 8.300 nan 0.000 0.482 258 P HA 0.138 nan 4.420 nan 0.000 0.274 258 P C -0.204 177.331 177.300 0.393 0.000 1.256 258 P CA -0.214 63.038 63.100 0.253 0.000 0.795 258 P CB 1.022 32.817 31.700 0.158 0.000 1.038 259 D N 0.411 121.009 120.400 0.329 0.000 2.219 259 D HA -0.082 4.558 4.640 -0.001 0.000 0.205 259 D C 1.985 178.483 176.300 0.329 0.000 0.970 259 D CA 1.442 55.665 54.000 0.372 0.000 0.851 259 D CB -0.499 40.435 40.800 0.223 0.000 0.943 259 D HN 0.601 nan 8.370 nan 0.000 0.488 260 G N 0.618 109.562 108.800 0.241 0.000 2.422 260 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 260 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 260 G C 1.387 176.396 174.900 0.182 0.000 1.140 260 G CA 0.053 45.265 45.100 0.188 0.000 0.775 260 G HN 0.229 nan 8.290 nan 0.000 0.545 261 F N 0.566 120.523 119.950 0.011 0.000 2.102 261 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 261 F C 2.100 177.808 175.800 -0.153 0.000 1.105 261 F CA 1.189 59.096 58.000 -0.154 0.000 1.239 261 F CB -0.324 38.442 39.000 -0.390 0.000 0.991 261 F HN 0.220 nan 8.300 nan 0.000 0.474 262 W N 0.401 121.637 121.300 -0.107 0.000 2.825 262 W HA 0.051 4.710 4.660 -0.001 0.000 0.243 262 W C 1.603 178.183 176.519 0.102 0.000 1.293 262 W CA 0.264 57.424 57.345 -0.309 0.000 1.403 262 W CB -0.362 29.003 29.460 -0.159 0.000 1.134 262 W HN 0.034 nan 8.180 nan 0.000 0.666 263 L N -0.164 121.241 121.223 0.304 0.000 2.585 263 L HA 0.346 4.685 4.340 -0.001 0.000 0.226 263 L C 1.942 178.938 176.870 0.209 0.000 1.113 263 L CA 0.683 55.700 54.840 0.295 0.000 0.876 263 L CB -0.467 41.721 42.059 0.214 0.000 1.072 263 L HN 0.169 nan 8.230 nan 0.000 0.468 264 G N 0.062 108.953 108.800 0.152 0.000 2.157 264 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.248 264 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.248 264 G C 0.748 175.685 174.900 0.062 0.000 0.979 264 G CA 0.466 45.616 45.100 0.082 0.000 0.650 264 G HN 0.458 nan 8.290 nan 0.000 0.529 265 E N -0.607 119.639 120.200 0.078 0.000 2.250 265 E HA 0.107 4.457 4.350 -0.001 0.000 0.192 265 E C 1.193 177.836 176.600 0.072 0.000 0.986 265 E CA 0.547 56.990 56.400 0.072 0.000 0.849 265 E CB 0.323 30.072 29.700 0.082 0.000 0.797 265 E HN 0.612 nan 8.360 nan 0.000 0.482 266 Q N 0.611 120.469 119.800 0.096 0.000 2.387 266 Q HA 0.425 4.764 4.340 -0.001 0.000 0.273 266 Q C -1.238 174.849 176.000 0.145 0.000 1.089 266 Q CA -0.554 55.312 55.803 0.105 0.000 0.824 266 Q CB 1.567 30.376 28.738 0.118 0.000 1.367 266 Q HN 0.031 nan 8.270 nan 0.000 0.443 267 L N 2.032 123.307 121.223 0.086 0.000 2.357 267 L HA 0.556 4.895 4.340 -0.001 0.000 0.273 267 L C -0.690 176.163 176.870 -0.028 0.000 1.080 267 L CA -0.895 53.987 54.840 0.069 0.000 0.803 267 L CB 1.567 43.626 42.059 0.000 0.000 1.174 267 L HN 0.375 nan 8.230 nan 0.000 0.443 268 V N 1.208 121.050 119.914 -0.120 0.000 2.495 268 V HA 0.440 4.560 4.120 -0.001 0.000 0.298 268 V C -0.311 175.485 176.094 -0.498 0.000 1.031 268 V CA -0.492 61.525 62.300 -0.472 0.000 0.871 268 V CB 1.833 33.078 31.823 -0.964 0.000 0.988 268 V HN 0.875 nan 8.190 nan 0.000 0.432 269 c N 3.634 121.860 118.600 -0.622 0.000 2.719 269 c HA 0.772 5.341 4.570 -0.001 0.000 0.327 269 c C -0.897 172.822 174.090 -0.618 0.000 1.238 269 c CA -0.837 55.243 56.329 -0.414 0.000 1.727 269 c CB 1.973 44.353 42.510 -0.216 0.000 2.256 269 c HN 0.878 nan 8.230 nan 0.000 0.489 270 W N 0.204 121.503 121.300 -0.001 0.000 3.118 270 W HA 0.355 5.015 4.660 -0.001 0.000 0.328 270 W C -0.722 175.793 176.519 -0.007 0.000 1.239 270 W CA -0.500 56.841 57.345 -0.006 0.000 1.176 270 W CB 0.974 30.422 29.460 -0.019 0.000 1.433 270 W HN 0.697 nan 8.180 nan 0.000 0.562 271 Q N 1.067 121.005 119.800 0.230 0.000 2.333 271 Q HA 0.225 4.564 4.340 -0.001 0.000 0.299 271 Q C 0.506 176.585 176.000 0.131 0.000 1.067 271 Q CA 0.316 56.199 55.803 0.133 0.000 0.943 271 Q CB 0.593 29.392 28.738 0.103 0.000 1.233 271 Q HN 0.385 nan 8.270 nan 0.000 0.401 272 A N 2.079 124.952 122.820 0.089 0.000 2.553 272 A HA 0.320 4.640 4.320 -0.001 0.000 0.258 272 A C 1.265 178.898 177.584 0.083 0.000 1.069 272 A CA 0.761 52.847 52.037 0.082 0.000 0.767 272 A CB -0.904 18.128 19.000 0.053 0.000 0.997 272 A HN 1.027 nan 8.150 nan 0.000 0.512 273 G N 1.854 110.715 108.800 0.101 0.000 2.217 273 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.246 273 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.246 273 G C 0.920 175.857 174.900 0.062 0.000 0.990 273 G CA 1.048 46.205 45.100 0.095 0.000 0.627 273 G HN 2.068 nan 8.290 nan 0.000 0.522 274 T N -0.250 114.324 114.554 0.034 0.000 3.206 274 T HA 0.430 4.779 4.350 -0.001 0.000 0.253 274 T C 0.804 175.351 174.700 -0.254 0.000 1.042 274 T CA 0.919 62.998 62.100 -0.036 0.000 0.931 274 T CB 0.041 68.928 68.868 0.032 0.000 1.029 274 T HN 0.430 nan 8.240 nan 0.000 0.564 275 T N 5.758 120.078 114.554 -0.391 0.000 2.831 275 T HA 0.204 4.553 4.350 -0.001 0.000 0.291 275 T C -2.254 171.782 174.700 -1.107 0.000 0.981 275 T CA -0.671 60.787 62.100 -1.069 0.000 1.174 275 T CB 0.682 68.733 68.868 -1.362 0.000 0.929 275 T HN 0.253 nan 8.240 nan 0.000 0.532 276 P HA 0.200 nan 4.420 nan 0.000 0.214 276 P C 0.087 177.208 177.300 -0.299 0.000 1.849 276 P CA -0.583 62.195 63.100 -0.536 0.000 1.022 276 P CB -0.206 31.241 31.700 -0.422 0.000 1.912 277 W N 2.215 123.438 121.300 -0.128 0.000 2.325 277 W HA -0.256 4.404 4.660 0.000 0.000 0.299 277 W C 2.036 178.617 176.519 0.102 0.000 1.215 277 W CA 1.557 58.886 57.345 -0.028 0.000 1.244 277 W CB -1.434 27.981 29.460 -0.075 0.000 1.140 277 W HN 0.317 nan 8.180 nan 0.000 0.523 278 N N 1.540 120.396 118.700 0.260 0.000 2.381 278 N HA -0.180 4.560 4.740 -0.001 0.000 0.182 278 N C 1.572 177.156 175.510 0.124 0.000 1.025 278 N CA 1.713 54.870 53.050 0.178 0.000 0.888 278 N CB -0.974 37.572 38.487 0.099 0.000 0.965 278 N HN 0.399 nan 8.380 nan 0.000 0.438 279 I N -3.433 117.178 120.570 0.068 0.000 2.928 279 I HA 0.144 4.314 4.170 -0.001 0.000 0.266 279 I C -0.377 175.715 176.117 -0.042 0.000 1.234 279 I CA 0.099 61.374 61.300 -0.042 0.000 1.483 279 I CB -0.249 37.653 38.000 -0.165 0.000 1.097 279 I HN -0.138 nan 8.210 nan 0.000 0.455 280 F N 3.766 123.817 119.950 0.168 0.000 2.384 280 F HA 0.512 5.038 4.527 -0.001 0.000 0.338 280 F C -1.943 174.019 175.800 0.270 0.000 1.103 280 F CA -2.590 55.570 58.000 0.266 0.000 1.157 280 F CB 0.434 39.590 39.000 0.260 0.000 1.167 280 F HN -0.100 nan 8.300 nan 0.000 0.529 281 P HA 0.145 nan 4.420 nan 0.000 0.276 281 P C -0.696 176.848 177.300 0.407 0.000 1.244 281 P CA -0.266 63.046 63.100 0.354 0.000 0.801 281 P CB 1.719 33.579 31.700 0.267 0.000 1.006 282 V N 2.587 122.662 119.914 0.268 0.000 2.686 282 V HA 0.260 4.380 4.120 -0.001 0.000 0.295 282 V C 0.329 176.533 176.094 0.182 0.000 1.057 282 V CA -0.547 61.895 62.300 0.237 0.000 1.012 282 V CB 0.431 32.343 31.823 0.149 0.000 1.006 282 V HN 0.307 nan 8.190 nan 0.000 0.477 283 I N 4.601 125.273 120.570 0.170 0.000 2.389 283 I HA 0.394 4.564 4.170 -0.001 0.000 0.288 283 I C -0.130 175.996 176.117 0.015 0.000 0.999 283 I CA -0.062 61.278 61.300 0.066 0.000 1.129 283 I CB 1.863 39.878 38.000 0.025 0.000 1.288 283 I HN 0.464 nan 8.210 nan 0.000 0.444 284 S N 7.035 122.706 115.700 -0.049 0.000 2.454 284 S HA 0.664 5.133 4.470 -0.001 0.000 0.306 284 S C -0.430 174.061 174.600 -0.183 0.000 1.100 284 S CA -0.625 57.487 58.200 -0.146 0.000 1.087 284 S CB 1.348 64.425 63.200 -0.205 0.000 1.019 284 S HN 0.348 nan 8.310 nan 0.000 0.480 285 L N 3.395 124.456 121.223 -0.271 0.000 2.333 285 L HA 0.522 4.861 4.340 -0.001 0.000 0.280 285 L C -1.270 175.354 176.870 -0.410 0.000 1.004 285 L CA -0.857 53.811 54.840 -0.287 0.000 0.820 285 L CB 0.819 42.702 42.059 -0.294 0.000 1.247 285 L HN 0.595 nan 8.230 nan 0.000 0.416 286 Y N 3.546 123.598 120.300 -0.413 0.000 2.308 286 Y HA 0.556 5.105 4.550 -0.001 0.000 0.329 286 Y C 0.115 175.728 175.900 -0.479 0.000 1.111 286 Y CA -0.371 57.450 58.100 -0.465 0.000 1.179 286 Y CB 1.142 39.376 38.460 -0.378 0.000 1.201 286 Y HN 0.333 nan 8.280 nan 0.000 0.483 287 L N 3.857 124.730 121.223 -0.583 0.000 2.354 287 L HA 0.493 4.833 4.340 -0.001 0.000 0.269 287 L C -0.099 176.578 176.870 -0.323 0.000 1.005 287 L CA -1.199 53.333 54.840 -0.513 0.000 0.819 287 L CB 1.911 43.507 42.059 -0.772 0.000 1.311 287 L HN 0.610 nan 8.230 nan 0.000 0.423 288 M N 1.557 121.111 119.600 -0.077 0.000 2.261 288 M HA 0.166 4.646 4.480 -0.001 0.000 0.350 288 M C 0.516 176.931 176.300 0.192 0.000 1.343 288 M CA 0.480 55.817 55.300 0.063 0.000 1.003 288 M CB 0.604 33.258 32.600 0.090 0.000 1.848 288 M HN 0.761 nan 8.290 nan 0.000 0.456 289 G N 3.060 112.025 108.800 0.275 0.000 2.525 289 G HA2 0.203 4.162 3.960 -0.001 0.000 0.287 289 G HA3 0.203 4.162 3.960 -0.001 0.000 0.287 289 G C 0.202 175.281 174.900 0.300 0.000 1.350 289 G CA -0.432 44.924 45.100 0.427 0.000 1.039 289 G HN 0.815 nan 8.290 nan 0.000 0.513 290 E N -1.339 119.031 120.200 0.283 0.000 2.358 290 E HA 0.028 4.378 4.350 -0.001 0.000 0.195 290 E C 0.756 177.437 176.600 0.135 0.000 1.010 290 E CA 0.239 56.745 56.400 0.176 0.000 0.856 290 E CB 0.263 30.040 29.700 0.128 0.000 0.795 290 E HN 0.090 nan 8.360 nan 0.000 0.504 291 V N 1.548 121.557 119.914 0.158 0.000 2.630 291 V HA 0.163 4.283 4.120 -0.001 0.000 0.305 291 V C 0.340 176.501 176.094 0.112 0.000 1.046 291 V CA -0.703 61.670 62.300 0.120 0.000 0.934 291 V CB 1.865 33.762 31.823 0.123 0.000 1.003 291 V HN -0.047 nan 8.190 nan 0.000 0.451 292 T N 4.527 119.131 114.554 0.083 0.000 2.902 292 T HA 0.101 4.451 4.350 -0.001 0.000 0.301 292 T C 0.678 175.422 174.700 0.074 0.000 1.012 292 T CA 0.203 62.346 62.100 0.072 0.000 1.151 292 T CB -0.252 68.648 68.868 0.053 0.000 0.946 292 T HN 0.852 nan 8.240 nan 0.000 0.542 293 N N 1.440 120.183 118.700 0.072 0.000 2.741 293 N HA -0.169 4.571 4.740 -0.001 0.000 0.250 293 N C -0.388 175.178 175.510 0.094 0.000 1.115 293 N CA 0.833 53.926 53.050 0.071 0.000 0.724 293 N CB -1.105 37.415 38.487 0.055 0.000 1.090 293 N HN 0.736 nan 8.380 nan 0.000 0.558 294 Q N -0.074 119.799 119.800 0.122 0.000 2.310 294 Q HA 0.532 4.871 4.340 -0.001 0.000 0.270 294 Q C -0.259 175.861 176.000 0.201 0.000 1.025 294 Q CA -0.456 55.444 55.803 0.161 0.000 0.772 294 Q CB 1.797 30.643 28.738 0.179 0.000 1.253 294 Q HN 0.372 nan 8.270 nan 0.000 0.450 295 S N 1.648 117.481 115.700 0.223 0.000 2.766 295 S HA 0.866 5.336 4.470 -0.001 0.000 0.307 295 S C -0.566 174.225 174.600 0.319 0.000 1.121 295 S CA -0.643 57.693 58.200 0.226 0.000 0.980 295 S CB 1.086 64.388 63.200 0.169 0.000 1.159 295 S HN 0.503 nan 8.310 nan 0.000 0.546 296 F N -1.486 118.514 119.950 0.082 0.000 2.626 296 F HA 0.850 5.377 4.527 -0.001 0.000 0.311 296 F C -0.829 174.820 175.800 -0.251 0.000 1.088 296 F CA -1.352 56.574 58.000 -0.124 0.000 0.949 296 F CB 1.377 40.076 39.000 -0.501 0.000 1.322 296 F HN 0.879 nan 8.300 nan 0.000 0.461 297 R N 2.658 122.956 120.500 -0.336 0.000 2.670 297 R HA 0.840 5.179 4.340 -0.001 0.000 0.289 297 R C -1.291 174.747 176.300 -0.436 0.000 0.965 297 R CA -0.931 54.724 56.100 -0.742 0.000 0.899 297 R CB 2.274 31.715 30.300 -1.431 0.000 1.173 297 R HN 0.955 nan 8.270 nan 0.000 0.456 298 I N -0.681 119.571 120.570 -0.530 0.000 2.441 298 I HA 0.548 4.718 4.170 -0.001 0.000 0.295 298 I C -1.040 174.959 176.117 -0.197 0.000 0.994 298 I CA -0.689 60.341 61.300 -0.450 0.000 1.144 298 I CB 2.447 39.870 38.000 -0.963 0.000 1.314 298 I HN 0.544 nan 8.210 nan 0.000 0.445 299 T N 7.473 122.069 114.554 0.071 0.000 2.812 299 T HA 0.614 4.963 4.350 -0.001 0.000 0.282 299 T C -0.135 174.692 174.700 0.212 0.000 0.990 299 T CA -0.442 61.712 62.100 0.090 0.000 0.960 299 T CB 1.440 70.319 68.868 0.018 0.000 0.948 299 T HN 0.651 nan 8.240 nan 0.000 0.438 300 I N 0.829 121.501 120.570 0.169 0.000 2.750 300 I HA 0.729 4.898 4.170 -0.001 0.000 0.308 300 I C -0.821 175.378 176.117 0.136 0.000 1.016 300 I CA -1.348 60.018 61.300 0.109 0.000 1.098 300 I CB 1.217 39.309 38.000 0.153 0.000 1.279 300 I HN 0.411 nan 8.210 nan 0.000 0.454 301 L N 2.648 123.905 121.223 0.056 0.000 2.365 301 L HA 0.516 4.855 4.340 -0.001 0.000 0.267 301 L C -1.493 175.274 176.870 -0.171 0.000 1.033 301 L CA -1.755 53.099 54.840 0.022 0.000 0.802 301 L CB 1.025 43.053 42.059 -0.052 0.000 1.267 301 L HN 0.427 nan 8.230 nan 0.000 0.457 302 P HA -0.171 nan 4.420 nan 0.000 0.219 302 P C 0.990 177.992 177.300 -0.498 0.000 1.146 302 P CA 1.169 63.744 63.100 -0.876 0.000 0.808 302 P CB 0.254 31.747 31.700 -0.346 0.000 0.779 303 Q N -0.381 119.155 119.800 -0.440 0.000 2.248 303 Q HA -0.199 4.141 4.340 -0.001 0.000 0.208 303 Q C 2.290 178.149 176.000 -0.235 0.000 0.984 303 Q CA 1.724 57.205 55.803 -0.536 0.000 0.875 303 Q CB -0.569 27.763 28.738 -0.677 0.000 0.910 303 Q HN 0.332 nan 8.270 nan 0.000 0.433 304 Q N -1.633 118.057 119.800 -0.183 0.000 2.107 304 Q HA -0.043 4.296 4.340 -0.001 0.000 0.195 304 Q C 1.383 177.391 176.000 0.013 0.000 0.964 304 Q CA 1.132 56.904 55.803 -0.052 0.000 0.833 304 Q CB -0.067 28.666 28.738 -0.008 0.000 0.910 304 Q HN 0.699 nan 8.270 nan 0.000 0.465 305 Y N -1.260 119.046 120.300 0.010 0.000 2.490 305 Y HA 0.382 4.931 4.550 -0.001 0.000 0.281 305 Y C -0.261 175.631 175.900 -0.014 0.000 1.174 305 Y CA -0.232 57.855 58.100 -0.021 0.000 1.295 305 Y CB -0.098 38.350 38.460 -0.020 0.000 1.062 305 Y HN -0.163 nan 8.280 nan 0.000 0.522 306 L N 2.965 124.141 121.223 -0.078 0.000 2.295 306 L HA 0.456 4.795 4.340 -0.001 0.000 0.281 306 L C 0.021 177.011 176.870 0.199 0.000 1.018 306 L CA -0.604 54.255 54.840 0.032 0.000 0.841 306 L CB 1.284 43.212 42.059 -0.218 0.000 1.218 306 L HN 0.084 nan 8.230 nan 0.000 0.424 307 R N 4.187 124.833 120.500 0.244 0.000 2.349 307 R HA 0.410 4.749 4.340 -0.001 0.000 0.299 307 R C -2.462 174.021 176.300 0.306 0.000 1.027 307 R CA -1.654 54.586 56.100 0.233 0.000 0.958 307 R CB 1.581 31.954 30.300 0.121 0.000 1.047 307 R HN 0.204 nan 8.270 nan 0.000 0.468 308 P HA 0.075 nan 4.420 nan 0.000 0.271 308 P C -1.141 176.129 177.300 -0.049 0.000 1.216 308 P CA -0.126 62.970 63.100 -0.007 0.000 0.771 308 P CB 0.921 32.635 31.700 0.024 0.000 0.864 309 V N 2.863 122.698 119.914 -0.130 0.000 2.808 309 V HA 0.193 4.313 4.120 -0.001 0.000 0.308 309 V C 0.468 176.498 176.094 -0.108 0.000 1.099 309 V CA -0.804 61.448 62.300 -0.080 0.000 0.920 309 V CB 1.959 33.759 31.823 -0.038 0.000 1.014 309 V HN 0.513 nan 8.190 nan 0.000 0.425 317 D N -0.758 119.638 120.400 -0.008 0.000 2.738 317 D HA 0.404 5.043 4.640 -0.001 0.000 0.308 317 D C -1.845 174.449 176.300 -0.011 0.000 1.311 317 D CA -0.299 53.703 54.000 0.003 0.000 0.799 317 D CB 1.138 41.930 40.800 -0.013 0.000 1.332 317 D HN 0.178 nan 8.370 nan 0.000 0.441 318 D N 0.232 120.641 120.400 0.014 0.000 2.408 318 D HA 0.509 5.148 4.640 -0.001 0.000 0.243 318 D C -0.617 175.589 176.300 -0.156 0.000 1.075 318 D CA -0.007 53.953 54.000 -0.066 0.000 0.832 318 D CB 1.130 41.972 40.800 0.071 0.000 1.162 318 D HN 0.210 nan 8.370 nan 0.000 0.515 319 c N 2.153 120.501 118.600 -0.420 0.000 2.779 319 c HA 0.711 5.280 4.570 -0.001 0.000 0.314 319 c C -0.921 172.801 174.090 -0.614 0.000 1.231 319 c CA -0.729 55.394 56.329 -0.342 0.000 1.652 319 c CB 0.632 43.036 42.510 -0.178 0.000 2.198 319 c HN 0.567 nan 8.230 nan 0.000 0.483 320 Y N -0.017 120.317 120.300 0.056 0.000 2.544 320 Y HA 0.540 5.089 4.550 -0.001 0.000 0.342 320 Y C -0.227 175.757 175.900 0.140 0.000 1.062 320 Y CA -0.786 57.378 58.100 0.106 0.000 1.023 320 Y CB 1.409 39.956 38.460 0.145 0.000 1.308 320 Y HN 0.578 nan 8.280 nan 0.000 0.457 321 K N 1.928 122.490 120.400 0.269 0.000 2.164 321 K HA 0.480 4.799 4.320 -0.001 0.000 0.258 321 K C -1.327 175.352 176.600 0.131 0.000 0.951 321 K CA -0.685 55.705 56.287 0.171 0.000 0.844 321 K CB 0.923 33.476 32.500 0.089 0.000 1.099 321 K HN 0.590 nan 8.250 nan 0.000 0.435 322 F N 3.633 123.410 119.950 -0.288 0.000 2.502 322 F HA 0.257 4.784 4.527 -0.000 0.000 0.371 322 F C 0.130 175.878 175.800 -0.087 0.000 1.083 322 F CA -0.232 57.550 58.000 -0.362 0.000 1.174 322 F CB 0.636 39.096 39.000 -0.901 0.000 1.096 322 F HN 0.632 nan 8.300 nan 0.000 0.545 323 A N 8.063 130.671 122.820 -0.353 0.000 2.842 323 A HA 0.440 4.759 4.320 -0.001 0.000 0.298 323 A C -0.104 177.264 177.584 -0.361 0.000 1.293 323 A CA -0.303 51.589 52.037 -0.243 0.000 0.959 323 A CB -1.018 17.947 19.000 -0.057 0.000 1.119 323 A HN 0.622 nan 8.150 nan 0.000 0.564 324 I N 1.172 121.282 120.570 -0.768 0.000 2.436 324 I HA 0.446 4.616 4.170 -0.001 0.000 0.289 324 I C -0.039 176.015 176.117 -0.104 0.000 1.010 324 I CA -0.399 60.636 61.300 -0.442 0.000 1.098 324 I CB 2.258 39.961 38.000 -0.495 0.000 1.266 324 I HN 0.295 nan 8.210 nan 0.000 0.434 325 S N 4.064 119.721 115.700 -0.071 0.000 2.651 325 S HA 0.454 4.923 4.470 -0.001 0.000 0.279 325 S C -0.945 173.254 174.600 -0.669 0.000 1.148 325 S CA -0.938 57.055 58.200 -0.344 0.000 0.837 325 S CB 1.956 65.029 63.200 -0.212 0.000 1.138 325 S HN 0.658 nan 8.310 nan 0.000 0.478 326 Q N 0.609 119.795 119.800 -1.022 0.000 2.293 326 Q HA 0.541 4.881 4.340 -0.001 0.000 0.251 326 Q C -0.642 175.177 176.000 -0.303 0.000 0.930 326 Q CA -0.233 55.139 55.803 -0.718 0.000 0.893 326 Q CB 1.008 29.354 28.738 -0.652 0.000 1.215 326 Q HN 0.718 nan 8.270 nan 0.000 0.425 327 S N 1.011 116.606 115.700 -0.176 0.000 2.532 327 S HA 0.362 4.832 4.470 -0.001 0.000 0.301 327 S C 0.260 174.802 174.600 -0.096 0.000 1.083 327 S CA -0.222 57.907 58.200 -0.119 0.000 1.025 327 S CB 1.436 64.579 63.200 -0.096 0.000 1.056 327 S HN 0.747 nan 8.310 nan 0.000 0.494 328 S N 1.068 116.712 115.700 -0.094 0.000 2.523 328 S HA 0.059 4.529 4.470 -0.001 0.000 0.217 328 S C 1.024 175.544 174.600 -0.135 0.000 0.996 328 S CA 0.462 58.605 58.200 -0.094 0.000 0.921 328 S CB -0.184 62.978 63.200 -0.064 0.000 0.829 328 S HN 0.816 nan 8.310 nan 0.000 0.495 329 T N -1.199 113.274 114.554 -0.135 0.000 3.174 329 T HA 0.595 4.945 4.350 -0.001 0.000 0.269 329 T C 0.985 175.579 174.700 -0.177 0.000 1.017 329 T CA 0.126 62.133 62.100 -0.155 0.000 0.899 329 T CB -0.178 68.609 68.868 -0.136 0.000 1.077 329 T HN 1.148 nan 8.240 nan 0.000 0.552 330 G N 1.292 109.989 108.800 -0.171 0.000 2.728 330 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.294 330 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.294 330 G C -0.351 174.506 174.900 -0.071 0.000 1.342 330 G CA -0.675 44.352 45.100 -0.122 0.000 0.866 330 G HN 0.511 nan 8.290 nan 0.000 0.534 331 T N 0.059 114.602 114.554 -0.019 0.000 2.928 331 T HA 0.427 4.776 4.350 -0.001 0.000 0.305 331 T C 0.484 175.166 174.700 -0.029 0.000 1.035 331 T CA 0.490 62.589 62.100 -0.002 0.000 1.145 331 T CB 1.079 69.969 68.868 0.037 0.000 0.963 331 T HN 1.259 nan 8.240 nan 0.000 0.545 332 V N 5.190 125.089 119.914 -0.025 0.000 2.380 332 V HA 0.267 4.387 4.120 -0.001 0.000 0.286 332 V C 0.060 176.164 176.094 0.016 0.000 1.015 332 V CA -0.690 61.596 62.300 -0.022 0.000 0.834 332 V CB 1.133 32.928 31.823 -0.048 0.000 1.009 332 V HN 0.908 nan 8.190 nan 0.000 0.428 333 M N 4.425 124.054 119.600 0.049 0.000 3.011 333 M HA 0.324 4.803 4.480 -0.001 0.000 0.292 333 M C 1.183 177.544 176.300 0.102 0.000 1.440 333 M CA 0.257 55.606 55.300 0.082 0.000 1.552 333 M CB 0.153 32.821 32.600 0.113 0.000 1.187 333 M HN 0.784 nan 8.290 nan 0.000 0.520 334 G N 0.909 109.756 108.800 0.077 0.000 2.580 334 G HA2 0.389 4.348 3.960 -0.001 0.000 0.225 334 G HA3 0.389 4.348 3.960 -0.001 0.000 0.225 334 G C 0.937 175.904 174.900 0.112 0.000 1.521 334 G CA 0.152 45.302 45.100 0.083 0.000 1.068 334 G HN 0.667 nan 8.290 nan 0.000 0.564 335 A N -1.109 121.782 122.820 0.117 0.000 2.014 335 A HA 0.101 4.420 4.320 -0.001 0.000 0.218 335 A C 2.540 180.203 177.584 0.132 0.000 1.163 335 A CA 2.274 54.403 52.037 0.152 0.000 0.652 335 A CB -0.796 18.341 19.000 0.229 0.000 0.808 335 A HN 1.254 nan 8.150 nan 0.000 0.449 336 V N -1.799 118.179 119.914 0.107 0.000 2.407 336 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 336 V C 2.036 178.198 176.094 0.114 0.000 1.055 336 V CA 1.719 64.078 62.300 0.099 0.000 1.049 336 V CB -0.772 31.104 31.823 0.089 0.000 0.662 336 V HN 0.401 nan 8.190 nan 0.000 0.455 337 I N -0.035 120.623 120.570 0.147 0.000 2.162 337 I HA -0.131 4.038 4.170 -0.001 0.000 0.238 337 I C 2.778 179.076 176.117 0.301 0.000 1.076 337 I CA 2.236 63.677 61.300 0.235 0.000 1.353 337 I CB -0.828 37.308 38.000 0.226 0.000 1.063 337 I HN 0.332 nan 8.210 nan 0.000 0.408 338 M N 0.097 119.842 119.600 0.242 0.000 2.213 338 M HA -0.198 4.281 4.480 -0.001 0.000 0.263 338 M C 1.862 178.226 176.300 0.106 0.000 1.062 338 M CA 1.512 56.948 55.300 0.226 0.000 1.105 338 M CB -0.499 32.182 32.600 0.136 0.000 1.385 338 M HN 0.203 nan 8.290 nan 0.000 0.417 339 E N 0.015 120.244 120.200 0.050 0.000 2.401 339 E HA -0.113 4.236 4.350 -0.001 0.000 0.199 339 E C 1.934 178.466 176.600 -0.113 0.000 1.023 339 E CA 0.752 57.152 56.400 0.000 0.000 0.859 339 E CB -0.200 29.532 29.700 0.052 0.000 0.780 339 E HN 0.627 nan 8.360 nan 0.000 0.523 340 G N -0.131 108.455 108.800 -0.356 0.000 2.777 340 G HA2 0.047 4.006 3.960 -0.001 0.000 0.211 340 G HA3 0.047 4.006 3.960 -0.001 0.000 0.211 340 G C 0.166 174.377 174.900 -1.147 0.000 1.149 340 G CA 0.011 44.543 45.100 -0.946 0.000 0.785 340 G HN 0.019 nan 8.290 nan 0.000 0.536 341 F N -2.438 117.543 119.950 0.051 0.000 2.613 341 F HA 0.436 4.962 4.527 -0.001 0.000 0.310 341 F C -1.022 174.838 175.800 0.101 0.000 1.085 341 F CA -1.699 56.346 58.000 0.075 0.000 0.945 341 F CB 1.507 40.596 39.000 0.149 0.000 1.298 341 F HN -0.115 nan 8.300 nan 0.000 0.455 342 Y N 2.542 122.914 120.300 0.120 0.000 2.365 342 Y HA 0.611 5.161 4.550 -0.001 0.000 0.340 342 Y C -0.868 174.919 175.900 -0.189 0.000 1.016 342 Y CA -1.257 56.823 58.100 -0.034 0.000 1.196 342 Y CB 0.721 39.148 38.460 -0.056 0.000 1.167 342 Y HN 0.299 nan 8.280 nan 0.000 0.509 343 V N 7.485 127.111 119.914 -0.481 0.000 2.378 343 V HA 0.346 4.465 4.120 -0.001 0.000 0.288 343 V C -0.641 174.900 176.094 -0.921 0.000 1.016 343 V CA -1.048 60.773 62.300 -0.799 0.000 0.840 343 V CB 1.298 32.714 31.823 -0.677 0.000 0.994 343 V HN 0.534 nan 8.190 nan 0.000 0.431 344 V N 5.542 124.839 119.914 -1.028 0.000 2.350 344 V HA 0.421 4.540 4.120 -0.001 0.000 0.276 344 V C -0.394 175.201 176.094 -0.831 0.000 1.028 344 V CA -0.274 61.557 62.300 -0.782 0.000 0.860 344 V CB 0.980 32.457 31.823 -0.576 0.000 0.990 344 V HN 0.709 nan 8.190 nan 0.000 0.453 345 F N 2.938 122.388 119.950 -0.833 0.000 2.351 345 F HA 0.292 4.819 4.527 -0.001 0.000 0.362 345 F C 0.768 176.218 175.800 -0.585 0.000 1.131 345 F CA -0.439 57.023 58.000 -0.897 0.000 1.187 345 F CB 0.575 38.552 39.000 -1.705 0.000 1.434 345 F HN 0.424 nan 8.300 nan 0.000 0.553 346 D N 3.314 123.612 120.400 -0.169 0.000 2.517 346 D HA 0.109 4.748 4.640 -0.001 0.000 0.220 346 D C 1.314 177.642 176.300 0.046 0.000 1.158 346 D CA 0.032 53.997 54.000 -0.059 0.000 0.992 346 D CB 0.304 41.073 40.800 -0.050 0.000 1.058 346 D HN 0.464 nan 8.370 nan 0.000 0.516 347 R N 1.539 122.099 120.500 0.100 0.000 2.148 347 R HA -0.038 4.301 4.340 -0.001 0.000 0.227 347 R C 2.043 178.458 176.300 0.192 0.000 1.103 347 R CA 1.155 57.400 56.100 0.242 0.000 0.983 347 R CB 0.117 30.602 30.300 0.308 0.000 0.874 347 R HN 0.335 nan 8.270 nan 0.000 0.451 348 A N 1.234 124.130 122.820 0.128 0.000 1.898 348 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 348 A C 1.689 179.304 177.584 0.052 0.000 1.181 348 A CA 1.131 53.223 52.037 0.092 0.000 0.620 348 A CB -0.111 18.930 19.000 0.068 0.000 0.819 348 A HN 0.187 nan 8.150 nan 0.000 0.442 349 R N -1.284 119.226 120.500 0.018 0.000 2.466 349 R HA 0.219 4.558 4.340 -0.001 0.000 0.279 349 R C -0.103 176.202 176.300 0.009 0.000 0.976 349 R CA 0.116 56.205 56.100 -0.019 0.000 1.081 349 R CB 0.008 30.247 30.300 -0.102 0.000 1.215 349 R HN 0.483 nan 8.270 nan 0.000 0.546 350 K N 1.956 122.398 120.400 0.069 0.000 3.148 350 K HA -0.238 4.081 4.320 -0.001 0.000 0.267 350 K C -1.030 175.638 176.600 0.113 0.000 0.996 350 K CA 0.882 57.233 56.287 0.107 0.000 0.737 350 K CB -0.644 31.896 32.500 0.067 0.000 1.308 350 K HN 0.472 nan 8.250 nan 0.000 0.470 351 R N -0.518 120.049 120.500 0.111 0.000 2.734 351 R HA 0.631 4.971 4.340 -0.001 0.000 0.271 351 R C -0.892 175.477 176.300 0.116 0.000 1.021 351 R CA -1.167 55.014 56.100 0.134 0.000 0.893 351 R CB 1.114 31.464 30.300 0.084 0.000 1.244 351 R HN 0.060 nan 8.270 nan 0.000 0.464 352 I N 1.108 121.748 120.570 0.118 0.000 2.436 352 I HA 0.438 4.607 4.170 -0.001 0.000 0.289 352 I C 0.225 176.225 176.117 -0.196 0.000 1.010 352 I CA -0.893 60.293 61.300 -0.191 0.000 1.098 352 I CB 2.264 40.055 38.000 -0.349 0.000 1.266 352 I HN 0.876 nan 8.210 nan 0.000 0.434 353 G N 4.943 113.388 108.800 -0.592 0.000 2.451 353 G HA2 0.718 4.677 3.960 -0.001 0.000 0.303 353 G HA3 0.718 4.677 3.960 -0.001 0.000 0.303 353 G C -1.256 173.051 174.900 -0.989 0.000 1.166 353 G CA -0.171 44.274 45.100 -1.092 0.000 0.884 353 G HN 0.364 nan 8.290 nan 0.000 0.514 354 F N -0.246 119.329 119.950 -0.624 0.000 2.581 354 F HA 0.694 5.221 4.527 -0.001 0.000 0.311 354 F C 0.273 175.885 175.800 -0.315 0.000 1.113 354 F CA -0.542 57.212 58.000 -0.410 0.000 0.935 354 F CB 2.666 41.466 39.000 -0.333 0.000 1.232 354 F HN 0.756 nan 8.300 nan 0.000 0.445 355 A N 1.311 124.148 122.820 0.029 0.000 2.572 355 A HA 0.738 5.058 4.320 -0.001 0.000 0.295 355 A C -1.502 176.292 177.584 0.351 0.000 1.072 355 A CA -0.857 51.264 52.037 0.140 0.000 0.691 355 A CB 1.210 20.197 19.000 -0.023 0.000 1.291 355 A HN 0.476 nan 8.150 nan 0.000 0.404 356 V N 1.993 122.100 119.914 0.321 0.000 2.509 356 V HA 0.161 4.281 4.120 -0.001 0.000 0.297 356 V C 1.272 177.477 176.094 0.185 0.000 1.014 356 V CA 0.670 63.089 62.300 0.198 0.000 1.127 356 V CB 0.850 32.709 31.823 0.060 0.000 0.925 356 V HN 0.955 nan 8.190 nan 0.000 0.480 357 S N 4.629 120.393 115.700 0.108 0.000 2.549 357 S HA 0.271 4.741 4.470 -0.001 0.000 0.286 357 S C 1.369 176.088 174.600 0.198 0.000 1.314 357 S CA -0.099 58.196 58.200 0.158 0.000 1.062 357 S CB 1.120 64.386 63.200 0.110 0.000 0.865 357 S HN 0.994 nan 8.310 nan 0.000 0.498 358 A N 3.506 126.390 122.820 0.107 0.000 2.121 358 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 358 A C 2.061 179.675 177.584 0.050 0.000 1.154 358 A CA 1.289 53.361 52.037 0.059 0.000 0.679 358 A CB -1.095 17.891 19.000 -0.024 0.000 0.795 358 A HN 1.267 nan 8.150 nan 0.000 0.458 359 c N -0.645 117.987 118.600 0.053 0.000 2.906 359 c HA 0.300 4.869 4.570 -0.001 0.000 0.274 359 c C 1.024 175.118 174.090 0.006 0.000 1.257 359 c CA -0.170 56.165 56.329 0.009 0.000 1.695 359 c CB -1.840 40.668 42.510 -0.003 0.000 1.958 359 c HN 0.680 nan 8.230 nan 0.000 0.619 360 H N 1.046 120.113 119.070 -0.005 0.000 2.815 360 H HA 0.402 4.957 4.556 -0.001 0.000 0.350 360 H C -0.563 174.794 175.328 0.048 0.000 1.080 360 H CA 0.021 56.054 56.048 -0.025 0.000 1.433 360 H CB 0.608 30.301 29.762 -0.115 0.000 1.432 360 H HN 0.173 nan 8.280 nan 0.000 0.592 361 V N 6.764 126.598 119.914 -0.132 0.000 2.521 361 V HA 0.124 4.244 4.120 -0.001 0.000 0.286 361 V C 0.694 176.632 176.094 -0.259 0.000 1.034 361 V CA 0.243 62.385 62.300 -0.265 0.000 1.045 361 V CB -0.286 31.407 31.823 -0.217 0.000 0.974 361 V HN 1.021 nan 8.190 nan 0.000 0.480 362 H N 2.372 121.167 119.070 -0.458 0.000 2.933 362 H HA 0.616 5.172 4.556 -0.001 0.000 0.310 362 H C -1.110 173.980 175.328 -0.396 0.000 1.351 362 H CA -0.999 54.812 56.048 -0.396 0.000 1.137 362 H CB 1.670 31.279 29.762 -0.254 0.000 1.853 362 H HN 0.642 nan 8.280 nan 0.000 0.539 363 D N -1.067 119.187 120.400 -0.242 0.000 2.569 363 D HA 0.101 4.740 4.640 -0.001 0.000 0.266 363 D C 0.924 177.143 176.300 -0.136 0.000 1.164 363 D CA -0.817 53.046 54.000 -0.229 0.000 1.071 363 D CB 1.597 42.327 40.800 -0.117 0.000 1.183 363 D HN 0.638 nan 8.370 nan 0.000 0.613 364 E N -1.044 118.990 120.200 -0.275 0.000 2.268 364 E HA -0.098 4.252 4.350 -0.001 0.000 0.195 364 E C 0.741 177.002 176.600 -0.564 0.000 0.995 364 E CA 0.822 56.913 56.400 -0.516 0.000 0.836 364 E CB -0.031 29.148 29.700 -0.868 0.000 0.763 364 E HN 0.592 nan 8.360 nan 0.000 0.491 365 F N -0.575 119.405 119.950 0.049 0.000 2.720 365 F HA 0.318 4.844 4.527 -0.001 0.000 0.301 365 F C 1.013 176.844 175.800 0.052 0.000 1.103 365 F CA -0.202 57.828 58.000 0.049 0.000 1.291 365 F CB 0.719 39.747 39.000 0.047 0.000 1.086 365 F HN -0.331 nan 8.300 nan 0.000 0.592 366 R N -0.496 120.111 120.500 0.178 0.000 2.771 366 R HA 0.574 4.913 4.340 -0.001 0.000 0.274 366 R C -0.850 175.499 176.300 0.083 0.000 0.987 366 R CA -0.515 55.658 56.100 0.123 0.000 0.908 366 R CB 2.401 32.775 30.300 0.124 0.000 1.213 366 R HN -0.106 nan 8.270 nan 0.000 0.468 367 T N -0.298 114.274 114.554 0.030 0.000 2.896 367 T HA 0.654 5.003 4.350 -0.001 0.000 0.297 367 T C -0.898 173.777 174.700 -0.041 0.000 1.108 367 T CA -0.449 61.633 62.100 -0.029 0.000 1.004 367 T CB 1.612 70.388 68.868 -0.152 0.000 1.159 367 T HN 0.659 nan 8.240 nan 0.000 0.499 368 A N 1.641 124.343 122.820 -0.198 0.000 2.386 368 A HA 0.787 5.106 4.320 -0.001 0.000 0.248 368 A C 0.419 177.922 177.584 -0.134 0.000 1.082 368 A CA 0.059 51.929 52.037 -0.279 0.000 0.789 368 A CB -0.283 18.298 19.000 -0.698 0.000 1.025 368 A HN 1.488 nan 8.150 nan 0.000 0.490 369 A N 0.283 123.141 122.820 0.063 0.000 2.515 369 A HA 0.697 5.016 4.320 -0.001 0.000 0.296 369 A C -1.201 176.477 177.584 0.158 0.000 1.094 369 A CA -0.461 51.632 52.037 0.093 0.000 0.718 369 A CB 1.650 20.675 19.000 0.041 0.000 1.307 369 A HN 1.411 nan 8.150 nan 0.000 0.408 370 V N 1.637 121.616 119.914 0.108 0.000 2.462 370 V HA 0.451 4.571 4.120 -0.001 0.000 0.288 370 V C -0.659 175.426 176.094 -0.014 0.000 1.020 370 V CA -0.314 62.013 62.300 0.044 0.000 0.857 370 V CB 1.027 32.925 31.823 0.125 0.000 1.013 370 V HN 0.962 nan 8.190 nan 0.000 0.431 371 E N 2.218 122.332 120.200 -0.144 0.000 2.312 371 E HA 0.893 5.242 4.350 -0.001 0.000 0.267 371 E C 0.099 176.385 176.600 -0.525 0.000 0.894 371 E CA -0.596 55.690 56.400 -0.191 0.000 0.773 371 E CB 2.842 32.547 29.700 0.009 0.000 1.241 371 E HN 0.883 nan 8.360 nan 0.000 0.432 372 G N 1.379 109.702 108.800 -0.796 0.000 2.441 372 G HA2 0.426 4.385 3.960 -0.001 0.000 0.294 372 G HA3 0.426 4.385 3.960 -0.001 0.000 0.294 372 G C -2.885 171.594 174.900 -0.702 0.000 1.393 372 G CA -0.790 43.603 45.100 -1.178 0.000 0.796 372 G HN 0.399 nan 8.290 nan 0.000 0.494 373 P HA 0.779 nan 4.420 nan 0.000 0.283 373 P C -1.515 175.367 177.300 -0.698 0.000 1.278 373 P CA -0.609 62.202 63.100 -0.481 0.000 0.834 373 P CB 1.292 32.972 31.700 -0.033 0.000 1.150 374 F N -1.350 118.604 119.950 0.006 0.000 2.540 374 F HA 0.280 4.806 4.527 -0.001 0.000 0.317 374 F C 0.170 175.991 175.800 0.036 0.000 1.104 374 F CA -1.166 56.858 58.000 0.041 0.000 0.913 374 F CB 1.929 40.995 39.000 0.109 0.000 1.170 374 F HN -0.107 nan 8.300 nan 0.000 0.450 375 V N 2.548 122.571 119.914 0.183 0.000 2.381 375 V HA 0.194 4.314 4.120 -0.001 0.000 0.257 375 V C -0.217 175.929 176.094 0.086 0.000 1.057 375 V CA 0.166 62.532 62.300 0.110 0.000 1.013 375 V CB -0.043 31.824 31.823 0.073 0.000 1.069 375 V HN 0.790 nan 8.190 nan 0.000 0.484 376 T N 6.867 121.466 114.554 0.074 0.000 2.864 376 T HA 0.517 4.866 4.350 -0.001 0.000 0.310 376 T C -0.058 174.659 174.700 0.029 0.000 1.040 376 T CA -0.423 61.692 62.100 0.025 0.000 0.977 376 T CB 0.750 69.619 68.868 0.002 0.000 0.976 376 T HN 0.290 nan 8.240 nan 0.000 0.459 377 L N 2.053 123.286 121.223 0.017 0.000 2.466 377 L HA 0.307 4.646 4.340 -0.001 0.000 0.257 377 L C 1.068 177.946 176.870 0.015 0.000 1.189 377 L CA -0.352 54.500 54.840 0.019 0.000 0.813 377 L CB 0.008 42.074 42.059 0.012 0.000 1.118 377 L HN 0.703 nan 8.230 nan 0.000 0.471 378 D N 0.487 120.898 120.400 0.018 0.000 2.686 378 D HA -0.232 4.408 4.640 -0.001 0.000 0.235 378 D C 1.027 177.338 176.300 0.018 0.000 1.160 378 D CA 0.792 54.801 54.000 0.015 0.000 0.645 378 D CB -0.236 40.568 40.800 0.006 0.000 1.039 378 D HN 0.530 nan 8.370 nan 0.000 0.423 379 M N -0.316 119.301 119.600 0.029 0.000 2.132 379 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 379 M C 1.863 178.187 176.300 0.041 0.000 1.065 379 M CA 1.895 57.216 55.300 0.036 0.000 1.122 379 M CB -0.226 32.403 32.600 0.049 0.000 1.365 379 M HN 0.097 nan 8.290 nan 0.000 0.411 380 E N 0.503 120.727 120.200 0.040 0.000 2.339 380 E HA -0.247 4.103 4.350 -0.001 0.000 0.201 380 E C 1.273 177.892 176.600 0.032 0.000 1.015 380 E CA 1.423 57.846 56.400 0.038 0.000 0.841 380 E CB -0.653 29.064 29.700 0.029 0.000 0.754 380 E HN 0.483 nan 8.360 nan 0.000 0.508 381 D N -0.611 119.804 120.400 0.025 0.000 2.224 381 D HA -0.065 4.575 4.640 -0.001 0.000 0.205 381 D C 0.967 177.284 176.300 0.030 0.000 0.965 381 D CA 0.765 54.776 54.000 0.018 0.000 0.852 381 D CB -0.080 40.723 40.800 0.006 0.000 0.947 381 D HN 0.278 nan 8.370 nan 0.000 0.494 382 c N 0.149 118.773 118.600 0.040 0.000 2.432 382 c HA 0.196 4.766 4.570 -0.001 0.000 0.280 382 c C 1.669 175.820 174.090 0.102 0.000 1.353 382 c CA 0.261 56.624 56.329 0.057 0.000 1.766 382 c CB -1.315 41.238 42.510 0.071 0.000 1.924 382 c HN 0.373 nan 8.230 nan 0.000 0.509 383 G N -0.415 108.445 108.800 0.100 0.000 2.334 383 G HA2 0.247 4.206 3.960 -0.001 0.000 0.261 383 G HA3 0.247 4.206 3.960 -0.001 0.000 0.261 383 G C -0.676 174.315 174.900 0.151 0.000 1.257 383 G CA 0.120 45.296 45.100 0.128 0.000 0.935 383 G HN 0.525 nan 8.290 nan 0.000 0.480 384 Y N 3.858 124.218 120.300 0.100 0.000 2.452 384 Y HA 0.209 4.759 4.550 -0.001 0.000 0.348 384 Y C 0.827 176.789 175.900 0.103 0.000 0.985 384 Y CA -0.897 57.272 58.100 0.115 0.000 1.214 384 Y CB 0.032 38.622 38.460 0.216 0.000 1.136 384 Y HN 0.653 nan 8.280 nan 0.000 0.523 385 N N 0.000 118.429 118.700 -0.452 0.000 1.763 385 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 385 N CA 0.000 52.866 53.050 -0.307 0.000 0.885 385 N CB 0.000 38.348 38.487 -0.232 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667