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 1tqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXXQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.655 176.600 0.092 0.000 1.382 1 E CA 0.000 56.444 56.400 0.073 0.000 0.976 1 E CB 0.000 29.752 29.700 0.087 0.000 0.812 2 M N 1.119 120.765 119.600 0.077 0.000 2.441 2 M HA 0.214 4.692 4.480 -0.004 0.000 0.244 2 M C 0.370 176.703 176.300 0.056 0.000 1.122 2 M CA 0.170 55.522 55.300 0.087 0.000 1.041 2 M CB 1.129 33.786 32.600 0.094 0.000 1.438 2 M HN -0.159 nan 8.290 nan 0.000 0.484 3 V N 2.504 122.435 119.914 0.030 0.000 2.637 3 V HA -0.035 4.083 4.120 -0.004 0.000 0.296 3 V C 0.205 176.289 176.094 -0.016 0.000 1.046 3 V CA 0.399 62.702 62.300 0.004 0.000 1.066 3 V CB 0.557 32.373 31.823 -0.012 0.000 0.968 3 V HN 0.516 nan 8.190 nan 0.000 0.483 4 D N 2.862 123.249 120.400 -0.020 0.000 2.870 4 D HA -0.163 4.474 4.640 -0.004 0.000 0.228 4 D C 0.805 177.071 176.300 -0.057 0.000 1.147 4 D CA 1.215 55.193 54.000 -0.037 0.000 0.757 4 D CB -1.097 39.674 40.800 -0.049 0.000 1.091 4 D HN 0.916 nan 8.370 nan 0.000 0.429 5 N N 0.041 118.724 118.700 -0.028 0.000 2.322 5 N HA 0.016 4.754 4.740 -0.004 0.000 0.194 5 N C 0.308 175.818 175.510 -0.001 0.000 1.126 5 N CA 0.137 53.173 53.050 -0.023 0.000 0.845 5 N CB 0.211 38.737 38.487 0.066 0.000 0.976 5 N HN 0.351 nan 8.380 nan 0.000 0.475 6 L N -0.026 121.184 121.223 -0.021 0.000 2.330 6 L HA 0.565 4.902 4.340 -0.004 0.000 0.271 6 L C 0.310 177.109 176.870 -0.118 0.000 1.013 6 L CA -0.905 53.908 54.840 -0.046 0.000 0.816 6 L CB 1.890 43.950 42.059 0.002 0.000 1.287 6 L HN -0.069 nan 8.230 nan 0.000 0.435 7 R N 0.063 120.349 120.500 -0.357 0.000 2.867 7 R HA 0.656 4.993 4.340 -0.004 0.000 0.268 7 R C 0.033 175.911 176.300 -0.704 0.000 1.014 7 R CA -0.327 55.482 56.100 -0.486 0.000 0.946 7 R CB 1.967 31.966 30.300 -0.502 0.000 1.208 7 R HN 0.864 nan 8.270 nan 0.000 0.477 8 G N 1.093 109.628 108.800 -0.442 0.000 2.151 8 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.140 8 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.140 8 G C 0.666 175.274 174.900 -0.488 0.000 1.020 8 G CA 0.261 45.103 45.100 -0.429 0.000 0.688 8 G HN 0.612 nan 8.290 nan 0.000 0.500 9 K N 1.072 121.346 120.400 -0.209 0.000 1.998 9 K HA -0.186 4.132 4.320 -0.004 0.000 0.228 9 K C 1.926 178.466 176.600 -0.099 0.000 1.053 9 K CA 2.252 58.509 56.287 -0.050 0.000 0.988 9 K CB -0.371 32.134 32.500 0.009 0.000 0.735 9 K HN 0.864 nan 8.250 nan 0.000 0.448 10 S N -0.241 115.416 115.700 -0.072 0.000 3.334 10 S HA 0.472 4.939 4.470 -0.004 0.000 0.188 10 S C -0.027 174.531 174.600 -0.070 0.000 1.404 10 S CA -0.468 57.702 58.200 -0.050 0.000 1.040 10 S CB 0.986 64.174 63.200 -0.020 0.000 1.352 10 S HN 0.531 nan 8.310 nan 0.000 0.501 11 G N 0.966 109.691 108.800 -0.125 0.000 3.085 11 G HA2 0.484 4.441 3.960 -0.004 0.000 0.264 11 G HA3 0.484 4.441 3.960 -0.004 0.000 0.264 11 G C -1.075 173.782 174.900 -0.071 0.000 1.206 11 G CA -0.823 44.227 45.100 -0.084 0.000 0.809 11 G HN 0.394 nan 8.290 nan 0.000 0.592 12 Q N 0.091 119.895 119.800 0.007 0.000 2.490 12 Q HA 0.516 4.854 4.340 -0.004 0.000 0.397 12 Q C -0.062 176.073 176.000 0.224 0.000 0.937 12 Q CA 0.056 55.908 55.803 0.082 0.000 1.108 12 Q CB 1.179 29.965 28.738 0.080 0.000 1.336 12 Q HN 1.223 nan 8.270 nan 0.000 0.410 13 G N 0.392 109.199 108.800 0.012 0.000 2.764 13 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.678 13 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.678 13 G C -1.467 173.347 174.900 -0.143 0.000 1.341 13 G CA -1.110 43.966 45.100 -0.040 0.000 0.836 13 G HN 0.168 nan 8.290 nan 0.000 0.632 14 Y N 1.093 121.349 120.300 -0.075 0.000 2.313 14 Y HA 0.631 5.179 4.550 -0.004 0.000 0.332 14 Y C 0.782 176.613 175.900 -0.115 0.000 1.071 14 Y CA 0.035 58.050 58.100 -0.142 0.000 1.169 14 Y CB 1.214 39.604 38.460 -0.117 0.000 1.192 14 Y HN 0.746 nan 8.280 nan 0.000 0.487 15 Y N 0.357 120.704 120.300 0.078 0.000 2.553 15 Y HA 0.795 5.343 4.550 -0.004 0.000 0.347 15 Y C -1.679 174.253 175.900 0.054 0.000 1.019 15 Y CA -1.839 56.278 58.100 0.029 0.000 1.032 15 Y CB 0.800 39.304 38.460 0.074 0.000 1.284 15 Y HN 0.409 nan 8.280 nan 0.000 0.466 16 V N 1.777 121.836 119.914 0.242 0.000 2.864 16 V HA 0.450 4.568 4.120 -0.004 0.000 0.314 16 V C -0.721 175.485 176.094 0.187 0.000 1.073 16 V CA -0.850 61.549 62.300 0.166 0.000 0.956 16 V CB 2.014 33.869 31.823 0.054 0.000 1.023 16 V HN 0.951 nan 8.190 nan 0.000 0.435 17 E N 5.308 125.618 120.200 0.182 0.000 2.338 17 E HA 0.438 4.786 4.350 -0.004 0.000 0.272 17 E C -0.838 175.794 176.600 0.054 0.000 1.029 17 E CA -0.008 56.474 56.400 0.138 0.000 0.872 17 E CB 1.167 30.970 29.700 0.171 0.000 1.015 17 E HN 0.552 nan 8.360 nan 0.000 0.417 18 M N 1.767 121.383 119.600 0.027 0.000 2.327 18 M HA 0.260 4.738 4.480 -0.004 0.000 0.298 18 M C -0.917 175.386 176.300 0.006 0.000 1.065 18 M CA -0.640 54.648 55.300 -0.020 0.000 0.916 18 M CB 2.409 34.968 32.600 -0.068 0.000 1.630 18 M HN 0.289 nan 8.290 nan 0.000 0.442 19 T N 3.148 117.702 114.554 -0.000 0.000 2.749 19 T HA 0.568 4.915 4.350 -0.004 0.000 0.287 19 T C -0.270 174.446 174.700 0.028 0.000 0.970 19 T CA -0.683 61.424 62.100 0.011 0.000 0.980 19 T CB 0.885 69.756 68.868 0.004 0.000 0.924 19 T HN 0.553 nan 8.240 nan 0.000 0.456 20 V N 0.545 120.468 119.914 0.016 0.000 2.769 20 V HA 1.041 5.158 4.120 -0.004 0.000 0.312 20 V C 0.369 176.510 176.094 0.078 0.000 1.061 20 V CA -0.104 62.205 62.300 0.014 0.000 0.931 20 V CB 0.827 32.546 31.823 -0.172 0.000 1.010 20 V HN 1.287 nan 8.190 nan 0.000 0.433 21 G N 2.073 110.956 108.800 0.137 0.000 2.782 21 G HA2 0.175 4.132 3.960 -0.004 0.000 0.228 21 G HA3 0.175 4.132 3.960 -0.004 0.000 0.228 21 G C -0.174 174.802 174.900 0.126 0.000 1.372 21 G CA 0.009 45.225 45.100 0.194 0.000 0.862 21 G HN 2.255 nan 8.290 nan 0.000 0.547 22 S N 1.057 116.828 115.700 0.118 0.000 2.668 22 S HA 0.734 5.202 4.470 -0.004 0.000 0.277 22 S C -2.335 172.304 174.600 0.064 0.000 1.170 22 S CA -0.150 58.097 58.200 0.078 0.000 0.994 22 S CB 2.119 65.360 63.200 0.069 0.000 1.051 22 S HN 0.764 nan 8.310 nan 0.000 0.484 23 P HA 0.265 nan 4.420 nan 0.000 0.271 23 P C -2.792 174.535 177.300 0.046 0.000 1.244 23 P CA -1.218 61.904 63.100 0.037 0.000 0.793 23 P CB -1.045 30.668 31.700 0.022 0.000 0.984 24 P HA 0.083 nan 4.420 nan 0.000 0.262 24 P C -0.552 176.768 177.300 0.033 0.000 1.182 24 P CA 0.771 63.892 63.100 0.035 0.000 0.761 24 P CB 0.115 31.827 31.700 0.020 0.000 0.795 25 Q N 1.580 121.406 119.800 0.043 0.000 2.490 25 Q HA 0.266 4.603 4.340 -0.004 0.000 0.255 25 Q C -0.742 175.269 176.000 0.018 0.000 0.997 25 Q CA -0.338 55.487 55.803 0.037 0.000 0.709 25 Q CB 1.295 30.089 28.738 0.093 0.000 1.255 25 Q HN 0.343 nan 8.270 nan 0.000 0.486 26 T N 3.231 117.790 114.554 0.008 0.000 2.845 26 T HA 0.580 4.927 4.350 -0.004 0.000 0.288 26 T C -0.160 174.544 174.700 0.006 0.000 0.980 26 T CA -0.153 61.953 62.100 0.009 0.000 1.071 26 T CB 0.571 69.448 68.868 0.014 0.000 0.941 26 T HN 0.325 nan 8.240 nan 0.000 0.487 27 L N 2.730 123.961 121.223 0.014 0.000 2.376 27 L HA 0.481 4.818 4.340 -0.004 0.000 0.258 27 L C -0.018 176.872 176.870 0.033 0.000 1.013 27 L CA -1.081 53.765 54.840 0.011 0.000 0.822 27 L CB 2.135 44.196 42.059 0.004 0.000 1.388 27 L HN 0.558 nan 8.230 nan 0.000 0.413 28 N N 1.952 120.652 118.700 -0.000 0.000 2.422 28 N HA 0.444 5.182 4.740 -0.004 0.000 0.264 28 N C -1.159 174.395 175.510 0.072 0.000 1.063 28 N CA -0.469 52.568 53.050 -0.021 0.000 0.959 28 N CB 1.035 39.301 38.487 -0.368 0.000 1.087 28 N HN 0.228 nan 8.380 nan 0.000 0.483 29 I N 3.145 123.805 120.570 0.151 0.000 2.406 29 I HA 0.206 4.374 4.170 -0.004 0.000 0.290 29 I C -0.041 176.131 176.117 0.092 0.000 0.999 29 I CA -0.861 60.527 61.300 0.147 0.000 1.124 29 I CB 1.353 39.423 38.000 0.116 0.000 1.289 29 I HN 0.407 nan 8.210 nan 0.000 0.441 30 L N 7.684 128.858 121.223 -0.081 0.000 2.499 30 L HA 0.132 4.470 4.340 -0.004 0.000 0.273 30 L C -0.146 176.599 176.870 -0.208 0.000 1.195 30 L CA 0.381 55.001 54.840 -0.368 0.000 0.882 30 L CB 0.700 42.109 42.059 -1.082 0.000 1.133 30 L HN 0.337 nan 8.230 nan 0.000 0.483 31 V N 5.176 125.000 119.914 -0.149 0.000 2.389 31 V HA 0.220 4.338 4.120 -0.004 0.000 0.264 31 V C -0.314 175.696 176.094 -0.140 0.000 1.049 31 V CA -0.250 61.967 62.300 -0.138 0.000 0.932 31 V CB 0.761 32.523 31.823 -0.103 0.000 1.011 31 V HN 0.786 nan 8.190 nan 0.000 0.475 32 D N 3.280 123.603 120.400 -0.129 0.000 2.440 32 D HA 0.233 4.870 4.640 -0.004 0.000 0.252 32 D C 1.094 177.378 176.300 -0.026 0.000 1.180 32 D CA -0.221 53.740 54.000 -0.066 0.000 0.894 32 D CB 1.744 42.524 40.800 -0.033 0.000 1.111 32 D HN 0.566 nan 8.370 nan 0.000 0.544 33 T N -0.120 114.421 114.554 -0.022 0.000 3.160 33 T HA 0.142 4.490 4.350 -0.004 0.000 0.257 33 T C 1.498 176.336 174.700 0.230 0.000 1.147 33 T CA 0.276 62.415 62.100 0.064 0.000 1.064 33 T CB 0.177 68.980 68.868 -0.109 0.000 0.949 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 G N 0.856 109.768 108.800 0.187 0.000 3.189 34 G HA2 0.442 4.399 3.960 -0.004 0.000 0.225 34 G HA3 0.442 4.399 3.960 -0.004 0.000 0.225 34 G C 0.272 175.348 174.900 0.293 0.000 1.159 34 G CA 0.100 45.361 45.100 0.268 0.000 0.763 34 G HN 0.779 nan 8.290 nan 0.000 0.549 35 S N -1.994 113.822 115.700 0.194 0.000 2.656 35 S HA 0.618 5.086 4.470 -0.004 0.000 0.273 35 S C -0.120 174.533 174.600 0.088 0.000 1.168 35 S CA -0.299 57.999 58.200 0.163 0.000 0.817 35 S CB 1.729 65.153 63.200 0.374 0.000 1.146 35 S HN -0.041 nan 8.310 nan 0.000 0.475 36 S N 0.239 115.983 115.700 0.074 0.000 2.846 36 S HA 0.388 4.856 4.470 -0.004 0.000 0.249 36 S C -0.595 174.096 174.600 0.151 0.000 1.028 36 S CA -0.483 57.762 58.200 0.074 0.000 1.043 36 S CB -0.456 62.753 63.200 0.016 0.000 0.990 36 S HN 0.672 nan 8.310 nan 0.000 0.564 37 N N 1.311 120.146 118.700 0.225 0.000 2.362 37 N HA 0.467 5.205 4.740 -0.004 0.000 0.298 37 N C -1.372 174.366 175.510 0.380 0.000 1.048 37 N CA -0.468 52.765 53.050 0.304 0.000 0.858 37 N CB 1.196 39.902 38.487 0.365 0.000 1.218 37 N HN 0.303 nan 8.380 nan 0.000 0.488 38 F N 2.201 122.246 119.950 0.159 0.000 2.391 38 F HA 0.684 5.208 4.527 -0.004 0.000 0.359 38 F C -0.399 175.428 175.800 0.044 0.000 1.122 38 F CA -0.618 57.426 58.000 0.074 0.000 1.120 38 F CB 0.369 39.402 39.000 0.055 0.000 1.142 38 F HN 0.465 nan 8.300 nan 0.000 0.483 39 A N 5.639 128.349 122.820 -0.183 0.000 2.515 39 A HA 0.753 5.071 4.320 -0.004 0.000 0.298 39 A C -1.498 175.813 177.584 -0.455 0.000 1.059 39 A CA -0.529 51.218 52.037 -0.484 0.000 0.698 39 A CB 1.798 20.348 19.000 -0.751 0.000 1.289 39 A HN 1.002 nan 8.150 nan 0.000 0.404 40 V N -0.726 118.924 119.914 -0.440 0.000 2.841 40 V HA 0.906 5.024 4.120 -0.004 0.000 0.310 40 V C 0.348 176.407 176.094 -0.059 0.000 1.090 40 V CA -0.216 61.962 62.300 -0.204 0.000 0.930 40 V CB 1.235 32.879 31.823 -0.299 0.000 1.014 40 V HN 1.818 nan 8.190 nan 0.000 0.425 41 G N 1.889 110.743 108.800 0.090 0.000 2.305 41 G HA2 0.509 4.467 3.960 -0.004 0.000 0.243 41 G HA3 0.509 4.467 3.960 -0.004 0.000 0.243 41 G C 0.553 175.511 174.900 0.097 0.000 1.288 41 G CA 0.184 45.335 45.100 0.085 0.000 0.901 41 G HN 1.993 nan 8.290 nan 0.000 0.516 42 A N 1.409 124.257 122.820 0.046 0.000 2.609 42 A HA 0.779 5.096 4.320 -0.004 0.000 0.286 42 A C 0.698 178.213 177.584 -0.115 0.000 1.138 42 A CA 0.719 52.803 52.037 0.078 0.000 0.960 42 A CB 0.148 19.163 19.000 0.024 0.000 1.208 42 A HN 1.849 nan 8.150 nan 0.000 0.541 43 A N 0.639 123.214 122.820 -0.410 0.000 2.594 43 A HA 0.773 5.091 4.320 -0.004 0.000 0.295 43 A C -3.240 173.742 177.584 -1.003 0.000 1.071 43 A CA -1.529 50.079 52.037 -0.714 0.000 0.685 43 A CB 1.050 19.873 19.000 -0.295 0.000 1.285 43 A HN 0.042 nan 8.150 nan 0.000 0.405 44 P HA 0.148 nan 4.420 nan 0.000 0.266 44 P C -0.987 176.168 177.300 -0.243 0.000 1.195 44 P CA 0.644 63.403 63.100 -0.568 0.000 0.768 44 P CB 0.416 31.955 31.700 -0.269 0.000 0.838 45 H N 2.890 121.805 119.070 -0.258 0.000 2.974 45 H HA 0.238 4.792 4.556 -0.004 0.000 0.366 45 H C -2.112 173.082 175.328 -0.223 0.000 1.155 45 H CA -1.759 54.148 56.048 -0.235 0.000 1.186 45 H CB 2.190 31.799 29.762 -0.254 0.000 1.799 45 H HN 0.061 nan 8.280 nan 0.000 0.541 46 P HA -0.097 nan 4.420 nan 0.000 0.217 46 P C 0.884 178.228 177.300 0.072 0.000 1.148 46 P CA 1.463 64.405 63.100 -0.264 0.000 0.834 46 P CB -0.012 31.382 31.700 -0.510 0.000 0.783 47 F N -2.176 117.830 119.950 0.094 0.000 2.727 47 F HA 0.181 4.705 4.527 -0.004 0.000 0.302 47 F C 0.849 176.424 175.800 -0.374 0.000 1.097 47 F CA -0.598 57.334 58.000 -0.112 0.000 1.330 47 F CB 0.261 39.240 39.000 -0.035 0.000 1.084 47 F HN -0.212 nan 8.300 nan 0.000 0.578 48 L N 0.565 121.685 121.223 -0.172 0.000 2.296 48 L HA 0.296 4.634 4.340 -0.004 0.000 0.286 48 L C 0.958 177.689 176.870 -0.231 0.000 1.023 48 L CA -0.671 53.976 54.840 -0.321 0.000 0.812 48 L CB 1.217 43.072 42.059 -0.341 0.000 1.223 48 L HN 0.092 nan 8.230 nan 0.000 0.421 49 H N 3.034 122.061 119.070 -0.071 0.000 2.497 49 H HA 0.127 4.681 4.556 -0.004 0.000 0.282 49 H C 0.213 175.520 175.328 -0.035 0.000 1.003 49 H CA 0.517 56.539 56.048 -0.042 0.000 1.307 49 H CB 0.505 30.228 29.762 -0.065 0.000 1.437 49 H HN 0.556 nan 8.280 nan 0.000 0.544 50 R N -0.558 119.977 120.500 0.058 0.000 2.764 50 R HA 0.444 4.782 4.340 -0.004 0.000 0.270 50 R C -1.688 174.622 176.300 0.017 0.000 1.014 50 R CA -0.989 55.090 56.100 -0.036 0.000 0.904 50 R CB 1.846 32.105 30.300 -0.069 0.000 1.236 50 R HN 0.010 nan 8.270 nan 0.000 0.466 51 Y N -2.023 118.251 120.300 -0.043 0.000 2.638 51 Y HA 0.469 5.017 4.550 -0.004 0.000 0.335 51 Y C -1.559 174.365 175.900 0.041 0.000 1.155 51 Y CA -1.751 56.329 58.100 -0.034 0.000 1.046 51 Y CB 0.665 39.085 38.460 -0.066 0.000 1.303 51 Y HN 0.594 nan 8.280 nan 0.000 0.460 52 Y N 2.783 123.127 120.300 0.072 0.000 2.496 52 Y HA 0.307 4.855 4.550 -0.004 0.000 0.334 52 Y C -0.477 175.439 175.900 0.028 0.000 1.080 52 Y CA -0.616 57.474 58.100 -0.016 0.000 1.355 52 Y CB 0.812 39.236 38.460 -0.059 0.000 1.193 52 Y HN 0.692 nan 8.280 nan 0.000 0.523 53 Q N 7.312 127.024 119.800 -0.147 0.000 2.506 53 Q HA 0.272 4.610 4.340 -0.004 0.000 0.242 53 Q C 0.916 176.625 176.000 -0.485 0.000 1.060 53 Q CA -0.437 55.219 55.803 -0.244 0.000 0.826 53 Q CB 0.999 29.650 28.738 -0.145 0.000 1.169 53 Q HN 0.812 nan 8.270 nan 0.000 0.521 54 R N 1.136 121.157 120.500 -0.797 0.000 2.105 54 R HA -0.202 4.136 4.340 -0.004 0.000 0.239 54 R C 2.177 178.238 176.300 -0.398 0.000 1.135 54 R CA 1.527 57.088 56.100 -0.897 0.000 0.967 54 R CB 0.092 29.666 30.300 -1.210 0.000 0.861 54 R HN 0.603 nan 8.270 nan 0.000 0.442 55 Q N 1.066 120.714 119.800 -0.255 0.000 2.291 55 Q HA -0.146 4.192 4.340 -0.004 0.000 0.206 55 Q C 1.605 177.562 176.000 -0.073 0.000 0.976 55 Q CA 1.457 57.191 55.803 -0.116 0.000 0.875 55 Q CB -0.140 28.549 28.738 -0.082 0.000 0.927 55 Q HN 0.437 nan 8.270 nan 0.000 0.450 56 L N 0.955 122.123 121.223 -0.092 0.000 2.558 56 L HA 0.180 4.517 4.340 -0.004 0.000 0.225 56 L C 1.019 177.885 176.870 -0.007 0.000 1.128 56 L CA -0.047 54.767 54.840 -0.044 0.000 0.868 56 L CB 0.238 42.268 42.059 -0.049 0.000 1.006 56 L HN 0.007 nan 8.230 nan 0.000 0.454 57 S N -0.305 115.394 115.700 -0.001 0.000 2.423 57 S HA 0.139 4.607 4.470 -0.004 0.000 0.317 57 S C 1.292 175.956 174.600 0.107 0.000 1.065 57 S CA -0.403 57.846 58.200 0.081 0.000 1.111 57 S CB 1.026 64.323 63.200 0.161 0.000 0.968 57 S HN 0.338 nan 8.310 nan 0.000 0.474 58 S N 3.195 118.946 115.700 0.085 0.000 2.447 58 S HA -0.116 4.352 4.470 -0.004 0.000 0.233 58 S C 1.559 176.215 174.600 0.093 0.000 1.006 58 S CA 1.360 59.607 58.200 0.077 0.000 0.957 58 S CB -0.811 62.421 63.200 0.053 0.000 0.773 58 S HN 0.836 nan 8.310 nan 0.000 0.507 59 T N -2.593 112.031 114.554 0.117 0.000 3.107 59 T HA 0.197 4.544 4.350 -0.004 0.000 0.249 59 T C 0.328 175.111 174.700 0.139 0.000 1.096 59 T CA -0.505 61.660 62.100 0.109 0.000 1.012 59 T CB -0.703 68.227 68.868 0.102 0.000 0.977 59 T HN 0.421 nan 8.240 nan 0.000 0.527 60 Y N 3.161 123.506 120.300 0.077 0.000 2.511 60 Y HA 0.361 4.909 4.550 -0.004 0.000 0.332 60 Y C 0.226 176.162 175.900 0.061 0.000 1.177 60 Y CA -0.946 57.208 58.100 0.090 0.000 1.422 60 Y CB 0.382 38.878 38.460 0.061 0.000 1.271 60 Y HN 0.053 nan 8.280 nan 0.000 0.550 61 R N 4.801 124.827 120.500 -0.789 0.000 2.451 61 R HA 0.158 4.496 4.340 -0.004 0.000 0.307 61 R C -1.373 174.450 176.300 -0.795 0.000 0.965 61 R CA -1.021 54.743 56.100 -0.561 0.000 0.865 61 R CB 1.063 31.211 30.300 -0.253 0.000 1.174 61 R HN 0.645 nan 8.270 nan 0.000 0.455 62 D N 3.003 123.111 120.400 -0.487 0.000 2.390 62 D HA 0.029 4.667 4.640 -0.004 0.000 0.249 62 D C 0.657 176.896 176.300 -0.101 0.000 1.144 62 D CA 0.093 53.974 54.000 -0.197 0.000 0.880 62 D CB 1.185 42.008 40.800 0.038 0.000 1.182 62 D HN 0.492 nan 8.370 nan 0.000 0.451 63 L N 3.401 124.604 121.223 -0.033 0.000 2.585 63 L HA 0.192 4.529 4.340 -0.004 0.000 0.226 63 L C 0.851 177.737 176.870 0.027 0.000 1.113 63 L CA -0.092 54.747 54.840 -0.002 0.000 0.876 63 L CB -0.019 42.054 42.059 0.023 0.000 1.072 63 L HN 0.477 nan 8.230 nan 0.000 0.468 64 R N 0.920 121.446 120.500 0.044 0.000 3.336 64 R HA -0.190 4.147 4.340 -0.004 0.000 0.260 64 R C -0.152 176.179 176.300 0.051 0.000 1.032 64 R CA 0.630 56.759 56.100 0.048 0.000 0.693 64 R CB -1.542 28.777 30.300 0.032 0.000 1.134 64 R HN 0.236 nan 8.270 nan 0.000 0.433 65 K N -0.269 120.171 120.400 0.067 0.000 2.543 65 K HA 0.414 4.732 4.320 -0.004 0.000 0.255 65 K C -0.129 176.524 176.600 0.089 0.000 0.934 65 K CA -0.109 56.218 56.287 0.067 0.000 0.810 65 K CB 1.783 34.319 32.500 0.060 0.000 1.315 65 K HN 0.165 nan 8.250 nan 0.000 0.433 66 G N 1.253 110.104 108.800 0.084 0.000 2.537 66 G HA2 0.515 4.472 3.960 -0.004 0.000 0.273 66 G HA3 0.515 4.472 3.960 -0.004 0.000 0.273 66 G C -1.193 173.780 174.900 0.122 0.000 1.189 66 G CA -0.451 44.714 45.100 0.108 0.000 0.881 66 G HN 0.385 nan 8.290 nan 0.000 0.535 67 V N 0.935 120.951 119.914 0.170 0.000 2.932 67 V HA 0.720 4.838 4.120 -0.004 0.000 0.307 67 V C -2.051 174.124 176.094 0.135 0.000 1.147 67 V CA -0.978 61.416 62.300 0.156 0.000 0.951 67 V CB 1.862 33.817 31.823 0.219 0.000 1.031 67 V HN 0.825 nan 8.190 nan 0.000 0.426 68 Y N 4.998 125.180 120.300 -0.195 0.000 2.406 68 Y HA 0.790 5.338 4.550 -0.004 0.000 0.340 68 Y C -1.244 174.277 175.900 -0.633 0.000 0.975 68 Y CA -0.595 57.279 58.100 -0.377 0.000 1.056 68 Y CB 2.236 40.570 38.460 -0.210 0.000 1.210 68 Y HN 0.505 nan 8.280 nan 0.000 0.448 69 V N 8.504 127.553 119.914 -1.442 0.000 2.482 69 V HA 0.465 4.583 4.120 -0.004 0.000 0.295 69 V C -2.565 172.760 176.094 -1.282 0.000 1.026 69 V CA -1.597 59.928 62.300 -1.292 0.000 0.856 69 V CB 1.740 32.673 31.823 -1.484 0.000 1.001 69 V HN 0.643 nan 8.190 nan 0.000 0.424 70 P HA 0.582 nan 4.420 nan 0.000 0.296 70 P C -1.717 175.289 177.300 -0.491 0.000 1.301 70 P CA -0.425 62.398 63.100 -0.461 0.000 0.862 70 P CB 1.720 33.343 31.700 -0.127 0.000 1.046 71 Y N -0.938 119.322 120.300 -0.066 0.000 2.693 71 Y HA 0.297 4.845 4.550 -0.003 0.000 0.331 71 Y C 2.209 178.138 175.900 0.047 0.000 1.092 71 Y CA -0.535 57.583 58.100 0.031 0.000 1.131 71 Y CB 0.460 38.996 38.460 0.127 0.000 1.318 71 Y HN 0.142 nan 8.280 nan 0.000 0.510 72 T N -0.183 114.515 114.554 0.240 0.000 2.833 72 T HA -0.107 4.240 4.350 -0.004 0.000 0.269 72 T C 0.210 174.991 174.700 0.136 0.000 1.054 72 T CA 1.321 63.501 62.100 0.134 0.000 1.135 72 T CB -0.141 68.782 68.868 0.092 0.000 0.869 72 T HN 0.314 nan 8.240 nan 0.000 0.466 73 Q N 0.885 120.794 119.800 0.181 0.000 2.607 73 Q HA 0.518 4.856 4.340 -0.004 0.000 0.247 73 Q C 0.378 176.507 176.000 0.215 0.000 1.033 73 Q CA -0.121 55.774 55.803 0.153 0.000 0.769 73 Q CB 1.106 29.907 28.738 0.106 0.000 1.169 73 Q HN 0.498 nan 8.270 nan 0.000 0.508 74 G N 1.194 110.118 108.800 0.206 0.000 2.685 74 G HA2 0.157 4.115 3.960 -0.004 0.000 0.387 74 G HA3 0.157 4.115 3.960 -0.004 0.000 0.387 74 G C -1.225 173.823 174.900 0.247 0.000 1.324 74 G CA -0.459 44.781 45.100 0.232 0.000 0.878 74 G HN 0.854 nan 8.290 nan 0.000 0.527 75 A N -0.641 122.258 122.820 0.132 0.000 2.601 75 A HA 0.912 5.230 4.320 -0.004 0.000 0.291 75 A C -0.857 176.572 177.584 -0.258 0.000 1.075 75 A CA 0.279 52.213 52.037 -0.172 0.000 0.671 75 A CB 1.089 19.879 19.000 -0.350 0.000 1.277 75 A HN 2.350 nan 8.150 nan 0.000 0.417 76 W N -0.571 120.399 121.300 -0.550 0.000 3.083 76 W HA 0.818 5.476 4.660 -0.003 0.000 0.333 76 W C -0.655 175.602 176.519 -0.437 0.000 1.217 76 W CA -0.695 56.370 57.345 -0.468 0.000 1.170 76 W CB 1.537 30.639 29.460 -0.597 0.000 1.437 76 W HN 1.377 nan 8.180 nan 0.000 0.557 77 A N 1.215 124.191 122.820 0.260 0.000 2.365 77 A HA 0.966 5.284 4.320 -0.004 0.000 0.318 77 A C -0.340 177.501 177.584 0.428 0.000 1.091 77 A CA -0.055 52.168 52.037 0.311 0.000 0.763 77 A CB 1.577 20.750 19.000 0.288 0.000 1.248 77 A HN 1.280 nan 8.150 nan 0.000 0.442 78 G N 0.147 109.203 108.800 0.426 0.000 2.706 78 G HA2 0.627 4.584 3.960 -0.004 0.000 0.307 78 G HA3 0.627 4.584 3.960 -0.004 0.000 0.307 78 G C -1.589 173.443 174.900 0.220 0.000 1.307 78 G CA -0.599 44.670 45.100 0.282 0.000 0.790 78 G HN 0.680 nan 8.290 nan 0.000 0.503 79 E N -0.337 119.959 120.200 0.161 0.000 2.248 79 E HA 0.494 4.842 4.350 -0.004 0.000 0.267 79 E C -0.782 175.923 176.600 0.175 0.000 0.877 79 E CA -0.572 55.920 56.400 0.152 0.000 0.759 79 E CB 2.822 32.596 29.700 0.122 0.000 1.182 79 E HN 0.268 nan 8.360 nan 0.000 0.418 80 L N 1.833 123.159 121.223 0.171 0.000 2.375 80 L HA 0.726 5.063 4.340 -0.004 0.000 0.271 80 L C 0.639 177.616 176.870 0.178 0.000 1.107 80 L CA -0.133 54.808 54.840 0.169 0.000 0.806 80 L CB 1.101 43.241 42.059 0.135 0.000 1.146 80 L HN 0.722 nan 8.230 nan 0.000 0.447 81 G N 0.197 109.102 108.800 0.174 0.000 2.548 81 G HA2 0.595 4.553 3.960 -0.004 0.000 0.301 81 G HA3 0.595 4.553 3.960 -0.004 0.000 0.301 81 G C -1.331 173.595 174.900 0.043 0.000 1.349 81 G CA -0.123 45.000 45.100 0.038 0.000 0.792 81 G HN 0.576 nan 8.290 nan 0.000 0.481 82 T N -1.972 112.524 114.554 -0.097 0.000 2.903 82 T HA 0.769 5.117 4.350 -0.004 0.000 0.299 82 T C -1.574 173.161 174.700 0.058 0.000 1.093 82 T CA -0.642 61.475 62.100 0.029 0.000 1.002 82 T CB 2.956 71.829 68.868 0.007 0.000 1.127 82 T HN 0.654 nan 8.240 nan 0.000 0.488 83 D N 0.032 120.526 120.400 0.156 0.000 2.692 83 D HA 0.357 4.994 4.640 -0.004 0.000 0.290 83 D C -0.887 175.511 176.300 0.164 0.000 1.281 83 D CA -0.668 53.449 54.000 0.196 0.000 0.804 83 D CB 1.813 42.819 40.800 0.344 0.000 1.331 83 D HN 0.689 nan 8.370 nan 0.000 0.432 84 L N 0.742 122.053 121.223 0.146 0.000 2.380 84 L HA 0.497 4.835 4.340 -0.004 0.000 0.273 84 L C -0.182 176.772 176.870 0.140 0.000 1.138 84 L CA -0.413 54.500 54.840 0.121 0.000 0.832 84 L CB 0.945 43.060 42.059 0.093 0.000 1.124 84 L HN 0.071 nan 8.230 nan 0.000 0.454 85 V N 1.708 121.715 119.914 0.154 0.000 2.686 85 V HA 0.564 4.682 4.120 -0.004 0.000 0.306 85 V C -0.383 175.797 176.094 0.144 0.000 1.065 85 V CA -0.502 61.903 62.300 0.175 0.000 0.894 85 V CB 2.050 34.059 31.823 0.309 0.000 1.004 85 V HN 0.909 nan 8.190 nan 0.000 0.424 86 S N 4.265 120.014 115.700 0.082 0.000 2.595 86 S HA 0.830 5.298 4.470 -0.004 0.000 0.281 86 S C -1.122 173.485 174.600 0.011 0.000 1.117 86 S CA -0.802 57.432 58.200 0.057 0.000 0.873 86 S CB 2.132 65.350 63.200 0.030 0.000 1.108 86 S HN 0.525 nan 8.310 nan 0.000 0.477 87 I N 2.271 122.845 120.570 0.007 0.000 2.405 87 I HA 0.334 4.501 4.170 -0.004 0.000 0.280 87 I C -2.004 174.082 176.117 -0.052 0.000 1.027 87 I CA -2.474 58.811 61.300 -0.024 0.000 1.161 87 I CB 1.944 39.941 38.000 -0.005 0.000 1.300 87 I HN 0.461 nan 8.210 nan 0.000 0.463 88 P HA -0.205 nan 4.420 nan 0.000 0.216 88 P C 0.751 177.820 177.300 -0.384 0.000 1.157 88 P CA 1.647 64.566 63.100 -0.302 0.000 0.880 88 P CB 0.049 31.472 31.700 -0.460 0.000 0.791 89 H N -1.834 117.255 119.070 0.030 0.000 2.488 89 H HA 0.459 5.013 4.556 -0.004 0.000 0.294 89 H C 1.163 176.513 175.328 0.036 0.000 1.088 89 H CA 0.211 56.278 56.048 0.032 0.000 1.086 89 H CB -0.067 29.714 29.762 0.031 0.000 1.569 89 H HN 0.131 nan 8.280 nan 0.000 0.548 90 G N 1.205 110.052 108.800 0.079 0.000 3.211 90 G HA2 0.286 4.243 3.960 -0.004 0.000 0.167 90 G HA3 0.286 4.243 3.960 -0.004 0.000 0.167 90 G C -2.393 172.545 174.900 0.062 0.000 1.212 90 G CA -1.194 43.953 45.100 0.078 0.000 0.928 90 G HN -0.062 nan 8.290 nan 0.000 0.607 91 P HA 0.074 nan 4.420 nan 0.000 0.269 91 P C -0.786 176.538 177.300 0.040 0.000 1.215 91 P CA -0.132 62.993 63.100 0.040 0.000 0.780 91 P CB 0.856 32.552 31.700 -0.008 0.000 0.898 92 N N 1.930 120.668 118.700 0.063 0.000 3.245 92 N HA 0.229 4.967 4.740 -0.004 0.000 0.296 92 N C -0.512 175.039 175.510 0.069 0.000 1.254 92 N CA -0.309 52.775 53.050 0.057 0.000 1.190 92 N CB -0.954 37.569 38.487 0.060 0.000 1.460 92 N HN 0.242 nan 8.380 nan 0.000 0.538 93 V N -1.993 117.947 119.914 0.043 0.000 3.206 93 V HA 0.744 4.861 4.120 -0.004 0.000 0.305 93 V C -0.397 175.708 176.094 0.019 0.000 1.257 93 V CA -0.785 61.535 62.300 0.033 0.000 1.057 93 V CB 1.879 33.705 31.823 0.005 0.000 1.075 93 V HN 0.082 nan 8.190 nan 0.000 0.443 94 T N 1.648 116.210 114.554 0.013 0.000 2.928 94 T HA 0.725 5.073 4.350 -0.004 0.000 0.296 94 T C -0.570 174.134 174.700 0.006 0.000 1.000 94 T CA -0.192 61.922 62.100 0.023 0.000 0.989 94 T CB 1.344 70.230 68.868 0.030 0.000 1.005 94 T HN 1.630 nan 8.240 nan 0.000 0.442 95 V N 1.339 121.259 119.914 0.009 0.000 3.046 95 V HA 0.781 4.899 4.120 -0.004 0.000 0.316 95 V C -0.374 175.739 176.094 0.032 0.000 1.104 95 V CA -1.559 60.726 62.300 -0.026 0.000 1.006 95 V CB 2.004 33.739 31.823 -0.146 0.000 1.058 95 V HN 0.837 nan 8.190 nan 0.000 0.440 96 R N 1.806 122.317 120.500 0.018 0.000 2.207 96 R HA 0.795 5.133 4.340 -0.004 0.000 0.334 96 R C -0.344 175.994 176.300 0.064 0.000 1.013 96 R CA 0.237 56.370 56.100 0.056 0.000 0.858 96 R CB 0.892 31.213 30.300 0.034 0.000 1.094 96 R HN 1.252 nan 8.270 nan 0.000 0.457 97 A N 3.944 126.852 122.820 0.148 0.000 2.386 97 A HA 0.459 4.777 4.320 -0.004 0.000 0.308 97 A C -0.965 176.758 177.584 0.231 0.000 1.128 97 A CA -1.075 51.083 52.037 0.202 0.000 0.789 97 A CB 1.221 20.452 19.000 0.385 0.000 1.325 97 A HN 0.782 nan 8.150 nan 0.000 0.437 98 N N 0.447 119.285 118.700 0.230 0.000 2.513 98 N HA 0.403 5.141 4.740 -0.004 0.000 0.268 98 N C -0.913 174.754 175.510 0.262 0.000 1.180 98 N CA 0.595 53.768 53.050 0.204 0.000 0.948 98 N CB 0.619 39.212 38.487 0.177 0.000 1.083 98 N HN 0.506 nan 8.380 nan 0.000 0.455 99 I N 0.773 121.442 120.570 0.164 0.000 2.569 99 I HA 0.357 4.524 4.170 -0.004 0.000 0.290 99 I C -0.335 175.794 176.117 0.020 0.000 1.088 99 I CA -1.070 60.224 61.300 -0.010 0.000 1.047 99 I CB 1.999 39.939 38.000 -0.101 0.000 1.237 99 I HN 0.346 nan 8.210 nan 0.000 0.421 100 A N 4.801 127.565 122.820 -0.093 0.000 2.252 100 A HA 0.786 5.103 4.320 -0.004 0.000 0.309 100 A C 0.164 177.642 177.584 -0.177 0.000 1.285 100 A CA -0.473 51.538 52.037 -0.043 0.000 0.900 100 A CB 0.655 19.673 19.000 0.029 0.000 1.157 100 A HN 0.814 nan 8.150 nan 0.000 0.536 101 A N 3.862 126.670 122.820 -0.020 0.000 2.350 101 A HA 0.535 4.853 4.320 -0.004 0.000 0.293 101 A C 0.056 177.581 177.584 -0.098 0.000 1.231 101 A CA -0.266 51.763 52.037 -0.014 0.000 0.883 101 A CB -0.428 18.594 19.000 0.036 0.000 1.133 101 A HN 0.763 nan 8.150 nan 0.000 0.533 102 I N 3.720 124.167 120.570 -0.205 0.000 2.436 102 I HA 0.076 4.244 4.170 -0.004 0.000 0.289 102 I C 1.559 177.666 176.117 -0.016 0.000 1.083 102 I CA 0.174 61.356 61.300 -0.196 0.000 1.372 102 I CB 1.064 38.868 38.000 -0.328 0.000 1.408 102 I HN 0.865 nan 8.210 nan 0.000 0.516 103 T N 1.385 115.963 114.554 0.040 0.000 3.023 103 T HA 0.251 4.599 4.350 -0.004 0.000 0.249 103 T C 0.620 175.362 174.700 0.071 0.000 1.050 103 T CA 0.065 62.186 62.100 0.036 0.000 1.088 103 T CB 0.464 69.353 68.868 0.036 0.000 0.946 103 T HN 0.418 nan 8.240 nan 0.000 0.480 104 E N 1.146 121.419 120.200 0.122 0.000 2.383 104 E HA 0.636 4.983 4.350 -0.004 0.000 0.275 104 E C -1.219 175.486 176.600 0.174 0.000 0.918 104 E CA -0.532 55.953 56.400 0.141 0.000 0.764 104 E CB 2.438 32.209 29.700 0.119 0.000 1.252 104 E HN 0.442 nan 8.360 nan 0.000 0.449 105 S N 0.150 115.960 115.700 0.182 0.000 2.565 105 S HA 0.561 5.029 4.470 -0.004 0.000 0.269 105 S C -1.660 173.038 174.600 0.164 0.000 1.153 105 S CA -0.993 57.301 58.200 0.157 0.000 0.835 105 S CB 2.244 65.508 63.200 0.106 0.000 1.122 105 S HN 0.355 nan 8.310 nan 0.000 0.462 106 D N 0.441 120.926 120.400 0.142 0.000 2.542 106 D HA 0.414 5.051 4.640 -0.004 0.000 0.252 106 D C -0.681 175.721 176.300 0.169 0.000 1.222 106 D CA -0.412 53.674 54.000 0.143 0.000 0.895 106 D CB 0.720 41.589 40.800 0.116 0.000 1.207 106 D HN 0.706 nan 8.370 nan 0.000 0.558 107 K N 2.261 122.772 120.400 0.183 0.000 3.016 107 K HA -0.262 4.056 4.320 -0.004 0.000 0.262 107 K C 0.163 176.883 176.600 0.201 0.000 1.043 107 K CA 0.530 56.931 56.287 0.190 0.000 0.761 107 K CB -1.272 31.320 32.500 0.153 0.000 1.230 107 K HN 0.450 nan 8.250 nan 0.000 0.485 108 F N 0.311 120.257 119.950 -0.007 0.000 2.208 108 F HA 0.229 4.754 4.527 -0.004 0.000 0.282 108 F C 0.801 176.526 175.800 -0.126 0.000 1.071 108 F CA 0.150 58.084 58.000 -0.110 0.000 1.228 108 F CB 0.187 39.018 39.000 -0.281 0.000 1.088 108 F HN -0.036 nan 8.300 nan 0.000 0.512 109 F N 1.750 121.625 119.950 -0.124 0.000 2.506 109 F HA 0.219 4.744 4.527 -0.003 0.000 0.351 109 F C 0.135 175.765 175.800 -0.283 0.000 1.136 109 F CA -0.066 57.642 58.000 -0.485 0.000 1.298 109 F CB 0.201 38.936 39.000 -0.442 0.000 1.145 109 F HN -0.251 nan 8.300 nan 0.000 0.593 110 I N 2.340 122.657 120.570 -0.423 0.000 2.378 110 I HA 0.126 4.294 4.170 -0.004 0.000 0.291 110 I C -0.009 175.768 176.117 -0.567 0.000 0.992 110 I CA -0.612 60.472 61.300 -0.358 0.000 1.154 110 I CB 1.373 39.203 38.000 -0.283 0.000 1.315 110 I HN 0.598 nan 8.210 nan 0.000 0.448 111 N N 4.639 122.758 118.700 -0.968 0.000 2.411 111 N HA 0.015 4.753 4.740 -0.004 0.000 0.261 111 N C 1.082 176.257 175.510 -0.558 0.000 1.248 111 N CA 1.078 53.397 53.050 -1.218 0.000 0.885 111 N CB 0.489 38.024 38.487 -1.586 0.000 1.062 111 N HN 0.997 nan 8.380 nan 0.000 0.471 112 G N 1.739 110.304 108.800 -0.393 0.000 2.162 112 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.260 112 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.260 112 G C 0.860 175.665 174.900 -0.159 0.000 0.976 112 G CA 0.675 45.653 45.100 -0.204 0.000 0.655 112 G HN 0.765 nan 8.290 nan 0.000 0.533 113 S N -0.444 115.096 115.700 -0.266 0.000 2.461 113 S HA 0.088 4.556 4.470 -0.004 0.000 0.228 113 S C 1.375 175.920 174.600 -0.091 0.000 1.005 113 S CA 1.278 59.368 58.200 -0.185 0.000 0.942 113 S CB -0.177 62.754 63.200 -0.448 0.000 0.776 113 S HN 1.205 nan 8.310 nan 0.000 0.514 114 N N 0.050 118.621 118.700 -0.215 0.000 2.936 114 N HA -0.111 4.627 4.740 -0.004 0.000 0.236 114 N C -0.300 174.949 175.510 -0.435 0.000 0.930 114 N CA 1.601 54.523 53.050 -0.212 0.000 0.966 114 N CB -1.554 36.885 38.487 -0.081 0.000 1.090 114 N HN 0.882 nan 8.380 nan 0.000 0.592 115 W N 0.314 121.374 121.300 -0.399 0.000 2.449 115 W HA 0.635 5.293 4.660 -0.004 0.000 0.331 115 W C 0.075 176.482 176.519 -0.187 0.000 1.119 115 W CA -0.473 56.644 57.345 -0.379 0.000 1.240 115 W CB 0.434 29.784 29.460 -0.184 0.000 1.251 115 W HN 0.022 nan 8.180 nan 0.000 0.576 116 E N 1.289 121.567 120.200 0.130 0.000 2.660 116 E HA 0.389 4.737 4.350 -0.004 0.000 0.216 116 E C 0.499 177.252 176.600 0.256 0.000 0.986 116 E CA -0.131 56.263 56.400 -0.011 0.000 1.037 116 E CB 1.259 30.892 29.700 -0.111 0.000 1.041 116 E HN 0.660 nan 8.360 nan 0.000 0.480 117 G N 0.466 109.568 108.800 0.502 0.000 2.488 117 G HA2 0.570 4.528 3.960 -0.004 0.000 0.301 117 G HA3 0.570 4.528 3.960 -0.004 0.000 0.301 117 G C -1.918 173.199 174.900 0.360 0.000 1.339 117 G CA -0.695 44.647 45.100 0.404 0.000 0.803 117 G HN 0.069 nan 8.290 nan 0.000 0.482 118 I N -0.502 120.218 120.570 0.250 0.000 2.656 118 I HA 0.651 4.819 4.170 -0.004 0.000 0.292 118 I C -1.736 174.528 176.117 0.244 0.000 1.144 118 I CA -1.170 60.228 61.300 0.165 0.000 1.038 118 I CB 2.147 40.295 38.000 0.247 0.000 1.244 118 I HN 0.513 nan 8.210 nan 0.000 0.420 119 L N 7.750 129.030 121.223 0.094 0.000 2.313 119 L HA 0.641 4.979 4.340 -0.004 0.000 0.273 119 L C -0.009 176.865 176.870 0.008 0.000 1.028 119 L CA -0.058 54.791 54.840 0.014 0.000 0.871 119 L CB 0.917 42.832 42.059 -0.241 0.000 1.242 119 L HN 0.632 nan 8.230 nan 0.000 0.434 120 G N 5.086 113.957 108.800 0.119 0.000 2.372 120 G HA2 0.360 4.318 3.960 -0.004 0.000 0.286 120 G HA3 0.360 4.318 3.960 -0.004 0.000 0.286 120 G C 0.462 175.381 174.900 0.032 0.000 1.153 120 G CA -0.374 44.790 45.100 0.106 0.000 0.985 120 G HN 0.734 nan 8.290 nan 0.000 0.429 121 L N 2.069 123.264 121.223 -0.047 0.000 2.607 121 L HA 0.244 4.582 4.340 -0.004 0.000 0.228 121 L C 1.941 178.788 176.870 -0.039 0.000 1.123 121 L CA -0.146 54.621 54.840 -0.123 0.000 0.890 121 L CB -0.109 41.692 42.059 -0.430 0.000 1.103 121 L HN 0.581 nan 8.230 nan 0.000 0.468 122 A N -0.837 121.943 122.820 -0.067 0.000 2.260 122 A HA 0.349 4.667 4.320 -0.004 0.000 0.278 122 A C -0.523 176.839 177.584 -0.371 0.000 1.269 122 A CA -0.124 51.702 52.037 -0.351 0.000 0.824 122 A CB 0.015 18.879 19.000 -0.227 0.000 1.238 122 A HN 0.102 nan 8.150 nan 0.000 0.507 123 Y N -1.673 118.501 120.300 -0.209 0.000 2.295 123 Y HA 0.410 4.958 4.550 -0.003 0.000 0.331 123 Y C 1.718 177.598 175.900 -0.034 0.000 1.311 123 Y CA 0.239 58.294 58.100 -0.075 0.000 1.430 123 Y CB 0.628 39.053 38.460 -0.058 0.000 1.339 123 Y HN 0.668 nan 8.280 nan 0.000 0.552 124 A N 0.425 123.361 122.820 0.194 0.000 1.948 124 A HA -0.265 4.053 4.320 -0.004 0.000 0.220 124 A C 2.028 179.661 177.584 0.082 0.000 1.177 124 A CA 2.014 54.119 52.037 0.114 0.000 0.636 124 A CB -0.891 18.174 19.000 0.109 0.000 0.815 124 A HN 0.963 nan 8.150 nan 0.000 0.449 125 E N 0.254 120.512 120.200 0.097 0.000 2.147 125 E HA -0.216 4.132 4.350 -0.004 0.000 0.199 125 E C 1.590 178.221 176.600 0.052 0.000 1.005 125 E CA 1.734 58.178 56.400 0.072 0.000 0.810 125 E CB -0.314 29.445 29.700 0.098 0.000 0.736 125 E HN 0.834 nan 8.360 nan 0.000 0.460 126 I N -2.354 118.220 120.570 0.007 0.000 3.928 126 I HA 0.384 4.552 4.170 -0.004 0.000 0.335 126 I C 0.614 176.693 176.117 -0.063 0.000 1.325 126 I CA -0.500 60.757 61.300 -0.071 0.000 1.107 126 I CB 0.234 38.042 38.000 -0.321 0.000 1.014 126 I HN -0.054 nan 8.210 nan 0.000 0.400 127 A N 2.223 125.036 122.820 -0.012 0.000 2.386 127 A HA 0.568 4.886 4.320 -0.004 0.000 0.248 127 A C 0.183 177.767 177.584 0.000 0.000 1.082 127 A CA -0.295 51.748 52.037 0.011 0.000 0.789 127 A CB 0.412 19.444 19.000 0.053 0.000 1.025 127 A HN 0.411 nan 8.150 nan 0.000 0.490 128 R N 1.436 121.933 120.500 -0.004 0.000 2.664 128 R HA 0.344 4.681 4.340 -0.004 0.000 0.286 128 R C -2.360 173.958 176.300 0.030 0.000 0.967 128 R CA -1.836 54.253 56.100 -0.018 0.000 0.933 128 R CB 0.914 31.156 30.300 -0.097 0.000 1.146 128 R HN 0.392 nan 8.270 nan 0.000 0.468 129 P HA -0.146 nan 4.420 nan 0.000 0.218 129 P C -0.502 176.805 177.300 0.011 0.000 1.149 129 P CA 1.498 64.608 63.100 0.017 0.000 0.817 129 P CB 0.303 32.020 31.700 0.028 0.000 0.785 130 D N -3.743 116.670 120.400 0.022 0.000 2.768 130 D HA 0.053 4.691 4.640 -0.004 0.000 0.327 130 D C -0.325 175.993 176.300 0.029 0.000 1.302 130 D CA -0.645 53.367 54.000 0.020 0.000 0.897 130 D CB -0.528 40.282 40.800 0.017 0.000 1.420 130 D HN -0.211 nan 8.370 nan 0.000 0.494 131 D N -1.006 119.411 120.400 0.028 0.000 2.392 131 D HA -0.083 4.555 4.640 -0.004 0.000 0.228 131 D C 1.214 177.539 176.300 0.041 0.000 1.003 131 D CA 0.953 54.976 54.000 0.038 0.000 0.917 131 D CB -0.406 40.414 40.800 0.034 0.000 0.890 131 D HN 0.278 nan 8.370 nan 0.000 0.532 132 S N -0.632 115.090 115.700 0.037 0.000 2.496 132 S HA -0.003 4.465 4.470 -0.004 0.000 0.224 132 S C 0.857 175.485 174.600 0.047 0.000 0.996 132 S CA -0.556 57.666 58.200 0.037 0.000 0.927 132 S CB -0.436 62.782 63.200 0.030 0.000 0.774 132 S HN 0.225 nan 8.310 nan 0.000 0.524 133 L N 3.432 124.689 121.223 0.057 0.000 2.385 133 L HA 0.363 4.701 4.340 -0.004 0.000 0.285 133 L C 0.197 177.118 176.870 0.084 0.000 1.125 133 L CA -0.209 54.676 54.840 0.074 0.000 0.890 133 L CB -0.041 42.070 42.059 0.086 0.000 1.251 133 L HN 0.285 nan 8.230 nan 0.000 0.445 134 E N 6.265 126.511 120.200 0.077 0.000 2.493 134 E HA 0.055 4.403 4.350 -0.004 0.000 0.255 134 E C -2.129 174.533 176.600 0.105 0.000 0.999 134 E CA -1.280 55.166 56.400 0.077 0.000 0.934 134 E CB 0.553 30.284 29.700 0.050 0.000 0.940 134 E HN 0.438 nan 8.360 nan 0.000 0.473 135 P HA -0.026 nan 4.420 nan 0.000 0.272 135 P C -0.041 177.347 177.300 0.147 0.000 1.240 135 P CA -0.255 62.936 63.100 0.152 0.000 0.791 135 P CB 0.375 32.151 31.700 0.127 0.000 0.978 136 F N 1.070 121.050 119.950 0.049 0.000 2.065 136 F HA -0.224 4.300 4.527 -0.004 0.000 0.298 136 F C 2.017 177.792 175.800 -0.042 0.000 1.112 136 F CA 1.582 59.561 58.000 -0.034 0.000 1.212 136 F CB -0.757 38.129 39.000 -0.192 0.000 0.975 136 F HN 0.196 nan 8.300 nan 0.000 0.476 137 F N 1.273 121.156 119.950 -0.111 0.000 2.216 137 F HA -0.173 4.351 4.527 -0.004 0.000 0.300 137 F C 2.013 177.705 175.800 -0.180 0.000 1.085 137 F CA 2.054 59.940 58.000 -0.190 0.000 1.326 137 F CB -0.663 38.295 39.000 -0.070 0.000 1.027 137 F HN 0.004 nan 8.300 nan 0.000 0.497 138 D N -0.965 119.449 120.400 0.023 0.000 2.117 138 D HA -0.164 4.473 4.640 -0.004 0.000 0.197 138 D C 2.422 178.638 176.300 -0.140 0.000 0.987 138 D CA 1.655 55.655 54.000 -0.001 0.000 0.829 138 D CB -0.289 40.547 40.800 0.060 0.000 0.961 138 D HN 0.134 nan 8.370 nan 0.000 0.460 139 S N 0.101 115.671 115.700 -0.217 0.000 2.368 139 S HA -0.118 4.350 4.470 -0.004 0.000 0.225 139 S C 1.783 176.156 174.600 -0.379 0.000 1.030 139 S CA 0.354 58.400 58.200 -0.257 0.000 0.999 139 S CB -0.312 62.734 63.200 -0.258 0.000 0.844 139 S HN 0.180 nan 8.310 nan 0.000 0.459 140 L N 2.003 122.846 121.223 -0.632 0.000 1.989 140 L HA -0.084 4.253 4.340 -0.004 0.000 0.211 140 L C 2.192 178.772 176.870 -0.483 0.000 1.071 140 L CA 1.740 56.178 54.840 -0.670 0.000 0.749 140 L CB -0.754 40.715 42.059 -0.983 0.000 0.890 140 L HN 0.143 nan 8.230 nan 0.000 0.431 141 V N -0.666 118.968 119.914 -0.467 0.000 2.427 141 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 141 V C 2.538 178.533 176.094 -0.165 0.000 1.051 141 V CA 2.051 64.180 62.300 -0.285 0.000 1.048 141 V CB -0.609 31.113 31.823 -0.169 0.000 0.666 141 V HN 0.435 nan 8.190 nan 0.000 0.456 142 K N -0.385 119.930 120.400 -0.142 0.000 2.167 142 K HA -0.078 4.239 4.320 -0.004 0.000 0.203 142 K C 2.166 178.716 176.600 -0.083 0.000 1.052 142 K CA 0.993 57.230 56.287 -0.085 0.000 0.956 142 K CB -0.109 32.355 32.500 -0.061 0.000 0.735 142 K HN 0.481 nan 8.250 nan 0.000 0.451 143 Q N -0.025 119.704 119.800 -0.119 0.000 2.398 143 Q HA 0.009 4.347 4.340 -0.004 0.000 0.204 143 Q C 0.504 176.458 176.000 -0.077 0.000 0.932 143 Q CA 0.836 56.584 55.803 -0.091 0.000 0.916 143 Q CB 0.668 29.343 28.738 -0.106 0.000 1.024 143 Q HN 0.352 nan 8.270 nan 0.000 0.504 144 T N -3.377 111.109 114.554 -0.113 0.000 2.742 144 T HA 0.130 4.478 4.350 -0.004 0.000 0.282 144 T C 0.718 175.369 174.700 -0.081 0.000 1.025 144 T CA -0.707 61.346 62.100 -0.078 0.000 1.020 144 T CB 0.925 69.699 68.868 -0.157 0.000 1.317 144 T HN 0.219 nan 8.240 nan 0.000 0.538 145 H N -0.356 118.681 119.070 -0.056 0.000 2.551 145 H HA 0.219 4.773 4.556 -0.004 0.000 0.266 145 H C 0.361 175.668 175.328 -0.035 0.000 0.977 145 H CA 0.013 56.040 56.048 -0.036 0.000 1.163 145 H CB -0.918 28.831 29.762 -0.021 0.000 1.381 145 H HN 0.307 nan 8.280 nan 0.000 0.581 146 V N 4.466 123.932 119.914 -0.746 0.000 2.539 146 V HA -0.018 4.100 4.120 -0.004 0.000 0.300 146 V C -1.835 174.140 176.094 -0.198 0.000 1.019 146 V CA -0.664 61.340 62.300 -0.493 0.000 1.160 146 V CB 0.176 31.736 31.823 -0.438 0.000 0.901 146 V HN 0.276 nan 8.190 nan 0.000 0.481 147 P HA 0.024 nan 4.420 nan 0.000 0.267 147 P C 0.032 177.402 177.300 0.116 0.000 1.200 147 P CA -0.153 62.969 63.100 0.036 0.000 0.772 147 P CB 0.283 32.023 31.700 0.067 0.000 0.855 148 N N 3.133 121.927 118.700 0.156 0.000 2.971 148 N HA 0.187 4.925 4.740 -0.004 0.000 0.294 148 N C -0.979 174.734 175.510 0.339 0.000 1.210 148 N CA 0.335 53.575 53.050 0.316 0.000 1.157 148 N CB -1.171 37.456 38.487 0.234 0.000 1.450 148 N HN 0.329 nan 8.380 nan 0.000 0.527 149 L N 1.934 123.407 121.223 0.417 0.000 2.643 149 L HA 0.539 4.877 4.340 -0.004 0.000 0.256 149 L C -1.837 175.206 176.870 0.288 0.000 0.931 149 L CA -0.899 54.061 54.840 0.200 0.000 0.895 149 L CB 0.943 43.056 42.059 0.089 0.000 1.430 149 L HN 0.157 nan 8.230 nan 0.000 0.419 150 F N 1.490 121.418 119.950 -0.036 0.000 2.626 150 F HA 0.923 5.447 4.527 -0.004 0.000 0.311 150 F C -1.036 174.735 175.800 -0.048 0.000 1.088 150 F CA -0.529 57.447 58.000 -0.040 0.000 0.949 150 F CB 1.823 40.712 39.000 -0.186 0.000 1.322 150 F HN 0.448 nan 8.300 nan 0.000 0.461 151 S N 1.803 117.566 115.700 0.105 0.000 2.549 151 S HA 0.846 5.314 4.470 -0.004 0.000 0.280 151 S C -1.560 173.106 174.600 0.111 0.000 1.109 151 S CA -0.823 57.319 58.200 -0.096 0.000 0.905 151 S CB 1.821 64.820 63.200 -0.335 0.000 1.081 151 S HN 0.858 nan 8.310 nan 0.000 0.477 152 L N 1.942 123.192 121.223 0.046 0.000 2.362 152 L HA 0.583 4.921 4.340 -0.004 0.000 0.275 152 L C -0.358 176.610 176.870 0.164 0.000 0.998 152 L CA -0.413 54.503 54.840 0.128 0.000 0.820 152 L CB 2.042 44.174 42.059 0.121 0.000 1.270 152 L HN 0.765 nan 8.230 nan 0.000 0.415 153 Q N 4.759 124.669 119.800 0.184 0.000 2.401 153 Q HA 0.468 4.806 4.340 -0.004 0.000 0.260 153 Q C -1.654 174.312 176.000 -0.056 0.000 1.034 153 Q CA -0.536 55.362 55.803 0.158 0.000 0.737 153 Q CB 1.290 30.113 28.738 0.142 0.000 1.227 153 Q HN 0.620 nan 8.270 nan 0.000 0.488 154 L N 3.601 124.717 121.223 -0.178 0.000 2.257 154 L HA 0.462 4.800 4.340 -0.004 0.000 0.290 154 L C -0.603 176.121 176.870 -0.243 0.000 1.044 154 L CA -0.814 53.710 54.840 -0.526 0.000 0.810 154 L CB 1.125 42.677 42.059 -0.845 0.000 1.193 154 L HN 0.639 nan 8.230 nan 0.000 0.425 155 c N 3.552 122.102 118.600 -0.084 0.000 2.223 155 c HA 0.557 5.125 4.570 -0.004 0.000 0.324 155 c C 1.245 175.451 174.090 0.195 0.000 1.196 155 c CA -0.810 55.556 56.329 0.061 0.000 1.628 155 c CB -0.096 42.443 42.510 0.048 0.000 2.229 155 c HN 0.966 nan 8.230 nan 0.000 0.486 156 G N 2.023 110.920 108.800 0.162 0.000 2.508 156 G HA2 0.651 4.608 3.960 -0.004 0.000 0.278 156 G HA3 0.651 4.608 3.960 -0.004 0.000 0.278 156 G C -0.101 174.848 174.900 0.081 0.000 1.389 156 G CA 0.090 45.294 45.100 0.172 0.000 1.050 156 G HN 0.998 nan 8.290 nan 0.000 0.522 172 G N -0.713 108.110 108.800 0.039 0.000 2.350 172 G HA2 0.493 4.451 3.960 -0.004 0.000 0.282 172 G HA3 0.493 4.451 3.960 -0.004 0.000 0.282 172 G C -1.360 173.537 174.900 -0.005 0.000 1.314 172 G CA 0.294 45.391 45.100 -0.006 0.000 0.915 172 G HN 1.031 nan 8.290 nan 0.000 0.499 173 S N -0.356 115.348 115.700 0.007 0.000 2.538 173 S HA 0.716 5.184 4.470 -0.004 0.000 0.288 173 S C -0.392 174.257 174.600 0.082 0.000 1.108 173 S CA -0.457 57.766 58.200 0.039 0.000 0.971 173 S CB 1.697 64.920 63.200 0.039 0.000 1.041 173 S HN 0.881 nan 8.310 nan 0.000 0.483 174 M N 4.678 124.329 119.600 0.084 0.000 2.018 174 M HA 0.475 4.953 4.480 -0.004 0.000 0.311 174 M C -1.765 174.620 176.300 0.141 0.000 0.928 174 M CA -0.669 54.698 55.300 0.110 0.000 0.911 174 M CB 0.193 32.823 32.600 0.051 0.000 1.447 174 M HN 0.431 nan 8.290 nan 0.000 0.407 175 I N 6.466 127.151 120.570 0.192 0.000 2.325 175 I HA 0.314 4.481 4.170 -0.004 0.000 0.291 175 I C -0.187 176.059 176.117 0.216 0.000 1.019 175 I CA -0.374 61.035 61.300 0.182 0.000 1.302 175 I CB 0.586 38.704 38.000 0.197 0.000 1.401 175 I HN 0.728 nan 8.210 nan 0.000 0.485 176 I N 5.198 125.887 120.570 0.199 0.000 2.330 176 I HA 0.443 4.611 4.170 -0.004 0.000 0.289 176 I C 1.023 177.260 176.117 0.200 0.000 1.001 176 I CA -0.124 61.333 61.300 0.261 0.000 1.193 176 I CB 1.458 39.593 38.000 0.224 0.000 1.345 176 I HN 0.859 nan 8.210 nan 0.000 0.461 177 G N 3.967 112.916 108.800 0.248 0.000 2.176 177 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.232 177 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.232 177 G C 0.219 175.193 174.900 0.124 0.000 0.986 177 G CA -0.219 44.972 45.100 0.153 0.000 0.643 177 G HN 1.160 nan 8.290 nan 0.000 0.522 178 G N -1.216 107.661 108.800 0.128 0.000 2.428 178 G HA2 0.612 4.570 3.960 -0.004 0.000 0.305 178 G HA3 0.612 4.570 3.960 -0.004 0.000 0.305 178 G C -1.567 173.385 174.900 0.087 0.000 1.260 178 G CA -0.256 44.898 45.100 0.089 0.000 0.853 178 G HN 0.783 nan 8.290 nan 0.000 0.480 179 I N 0.543 121.148 120.570 0.058 0.000 2.689 179 I HA 0.405 4.573 4.170 -0.004 0.000 0.299 179 I C -1.389 174.708 176.117 -0.032 0.000 1.059 179 I CA -0.716 60.639 61.300 0.093 0.000 1.055 179 I CB 2.550 40.593 38.000 0.070 0.000 1.243 179 I HN 0.421 nan 8.210 nan 0.000 0.425 180 D N 4.140 124.559 120.400 0.032 0.000 2.425 180 D HA 0.210 4.848 4.640 -0.004 0.000 0.240 180 D C 0.544 176.761 176.300 -0.138 0.000 1.080 180 D CA -0.367 53.567 54.000 -0.109 0.000 0.836 180 D CB 0.989 41.758 40.800 -0.051 0.000 1.125 180 D HN 0.551 nan 8.370 nan 0.000 0.525 181 H N 1.708 120.801 119.070 0.039 0.000 2.545 181 H HA -0.082 4.472 4.556 -0.004 0.000 0.282 181 H C 1.853 176.952 175.328 -0.382 0.000 1.020 181 H CA 0.916 56.865 56.048 -0.164 0.000 1.243 181 H CB 0.186 29.864 29.762 -0.139 0.000 1.377 181 H HN 0.380 nan 8.280 nan 0.000 0.581 182 S N 0.288 115.898 115.700 -0.150 0.000 2.562 182 S HA 0.029 4.497 4.470 -0.004 0.000 0.221 182 S C 1.840 176.316 174.600 -0.206 0.000 0.975 182 S CA 0.000 58.101 58.200 -0.165 0.000 0.918 182 S CB -0.384 62.757 63.200 -0.099 0.000 0.772 182 S HN 0.284 nan 8.310 nan 0.000 0.531 183 L N 0.386 121.436 121.223 -0.288 0.000 2.558 183 L HA 0.302 4.639 4.340 -0.004 0.000 0.225 183 L C 0.431 177.173 176.870 -0.212 0.000 1.128 183 L CA -0.107 54.520 54.840 -0.355 0.000 0.868 183 L CB -0.402 41.209 42.059 -0.748 0.000 1.006 183 L HN 0.596 nan 8.230 nan 0.000 0.454 184 Y N -2.419 117.745 120.300 -0.226 0.000 2.625 184 Y HA 0.671 5.219 4.550 -0.003 0.000 0.338 184 Y C -0.390 175.517 175.900 0.011 0.000 1.123 184 Y CA -1.545 56.527 58.100 -0.048 0.000 1.046 184 Y CB 0.954 39.458 38.460 0.073 0.000 1.299 184 Y HN -0.106 nan 8.280 nan 0.000 0.464 185 T N -0.916 113.729 114.554 0.151 0.000 2.924 185 T HA 0.799 5.147 4.350 -0.004 0.000 0.291 185 T C 0.369 175.194 174.700 0.208 0.000 1.045 185 T CA -0.232 61.900 62.100 0.053 0.000 1.015 185 T CB 1.102 69.995 68.868 0.042 0.000 1.103 185 T HN 2.347 nan 8.240 nan 0.000 0.496 186 G N 1.543 110.423 108.800 0.132 0.000 2.598 186 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.244 186 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.244 186 G C -0.217 174.821 174.900 0.231 0.000 1.302 186 G CA -0.255 44.945 45.100 0.167 0.000 0.903 186 G HN 1.324 nan 8.290 nan 0.000 0.575 187 S N -0.674 115.134 115.700 0.180 0.000 2.651 187 S HA 0.697 5.165 4.470 -0.004 0.000 0.291 187 S C 0.264 174.836 174.600 -0.047 0.000 1.141 187 S CA -0.599 57.626 58.200 0.042 0.000 1.027 187 S CB 1.629 64.739 63.200 -0.151 0.000 1.043 187 S HN 0.657 nan 8.310 nan 0.000 0.530 188 L N 1.795 122.864 121.223 -0.256 0.000 2.276 188 L HA 0.413 4.750 4.340 -0.004 0.000 0.286 188 L C -1.276 175.206 176.870 -0.647 0.000 1.061 188 L CA -0.295 54.275 54.840 -0.450 0.000 0.807 188 L CB 0.643 42.379 42.059 -0.537 0.000 1.177 188 L HN 0.662 nan 8.230 nan 0.000 0.429 189 W N 2.849 123.738 121.300 -0.684 0.000 2.587 189 W HA 0.457 5.115 4.660 -0.004 0.000 0.324 189 W C -0.759 175.146 176.519 -1.023 0.000 1.040 189 W CA -0.265 56.537 57.345 -0.906 0.000 1.222 189 W CB 1.176 29.776 29.460 -1.433 0.000 1.381 189 W HN 0.211 nan 8.180 nan 0.000 0.483 190 Y N 1.412 121.527 120.300 -0.308 0.000 2.387 190 Y HA 0.566 5.114 4.550 -0.004 0.000 0.336 190 Y C 0.538 176.599 175.900 0.269 0.000 1.067 190 Y CA -0.854 57.222 58.100 -0.041 0.000 1.114 190 Y CB 2.160 40.584 38.460 -0.060 0.000 1.208 190 Y HN 0.154 nan 8.280 nan 0.000 0.458 191 T N 4.255 119.125 114.554 0.527 0.000 2.863 191 T HA 0.516 4.864 4.350 -0.004 0.000 0.285 191 T C -2.874 172.004 174.700 0.296 0.000 1.009 191 T CA -2.598 59.781 62.100 0.465 0.000 0.989 191 T CB 1.141 70.255 68.868 0.409 0.000 1.004 191 T HN 0.244 nan 8.240 nan 0.000 0.455 192 P HA 0.296 nan 4.420 nan 0.000 0.271 192 P C -0.579 176.830 177.300 0.181 0.000 1.218 192 P CA -0.219 62.985 63.100 0.173 0.000 0.780 192 P CB 0.355 32.139 31.700 0.140 0.000 0.901 193 I N 3.553 124.231 120.570 0.179 0.000 2.308 193 I HA 0.158 4.326 4.170 -0.004 0.000 0.293 193 I C 1.953 178.176 176.117 0.176 0.000 1.078 193 I CA -0.088 61.344 61.300 0.221 0.000 1.292 193 I CB 0.490 38.652 38.000 0.270 0.000 1.423 193 I HN 0.442 nan 8.210 nan 0.000 0.493 194 R N 5.347 125.962 120.500 0.192 0.000 2.083 194 R HA -0.010 4.327 4.340 -0.004 0.000 0.237 194 R C 0.787 177.172 176.300 0.140 0.000 1.137 194 R CA 1.417 57.615 56.100 0.164 0.000 0.951 194 R CB 0.308 30.723 30.300 0.192 0.000 0.851 194 R HN 0.543 nan 8.270 nan 0.000 0.434 195 R N 0.132 120.755 120.500 0.204 0.000 2.604 195 R HA 0.111 4.449 4.340 -0.004 0.000 0.270 195 R C -1.578 174.838 176.300 0.194 0.000 1.052 195 R CA -0.440 55.741 56.100 0.135 0.000 0.902 195 R CB 1.776 32.114 30.300 0.064 0.000 1.233 195 R HN 0.120 nan 8.270 nan 0.000 0.455 196 E N 4.518 124.659 120.200 -0.098 0.000 1.861 196 E HA 0.094 4.442 4.350 -0.004 0.000 0.263 196 E C -0.002 176.520 176.600 -0.129 0.000 1.137 196 E CA -0.023 56.053 56.400 -0.539 0.000 0.944 196 E CB 0.299 29.342 29.700 -1.096 0.000 1.092 196 E HN 0.474 nan 8.360 nan 0.000 0.420 197 W N 1.781 123.011 121.300 -0.115 0.000 4.565 197 W HA 0.190 4.849 4.660 -0.002 0.000 0.169 197 W C -0.390 176.103 176.519 -0.044 0.000 3.393 197 W CA -0.232 57.084 57.345 -0.049 0.000 1.387 197 W CB -0.372 29.053 29.460 -0.058 0.000 1.999 197 W HN 0.076 nan 8.180 nan 0.000 0.487 198 Y N 0.488 120.516 120.300 -0.454 0.000 2.408 198 Y HA 0.374 4.922 4.550 -0.004 0.000 0.324 198 Y C -0.213 175.564 175.900 -0.204 0.000 1.302 198 Y CA -0.616 57.224 58.100 -0.434 0.000 1.384 198 Y CB 0.248 38.276 38.460 -0.719 0.000 1.367 198 Y HN -0.162 nan 8.280 nan 0.000 0.525 199 Y N 1.053 121.519 120.300 0.276 0.000 2.632 199 Y HA 0.114 4.661 4.550 -0.004 0.000 0.336 199 Y C 0.360 176.396 175.900 0.226 0.000 1.237 199 Y CA -0.290 58.007 58.100 0.328 0.000 1.595 199 Y CB -0.170 38.523 38.460 0.388 0.000 1.508 199 Y HN 0.403 nan 8.280 nan 0.000 0.480 200 E N 2.959 123.342 120.200 0.304 0.000 2.289 200 E HA 0.431 4.778 4.350 -0.004 0.000 0.278 200 E C -0.719 176.036 176.600 0.259 0.000 1.032 200 E CA -0.509 56.046 56.400 0.258 0.000 0.854 200 E CB 0.838 30.767 29.700 0.382 0.000 1.046 200 E HN 0.437 nan 8.360 nan 0.000 0.409 201 V N 1.560 121.596 119.914 0.202 0.000 3.164 201 V HA 0.644 4.762 4.120 -0.004 0.000 0.313 201 V C -0.454 175.719 176.094 0.132 0.000 1.188 201 V CA -1.003 61.398 62.300 0.168 0.000 1.058 201 V CB 1.663 33.575 31.823 0.149 0.000 1.110 201 V HN 0.618 nan 8.190 nan 0.000 0.453 202 I N 1.488 122.117 120.570 0.098 0.000 2.439 202 I HA 0.485 4.653 4.170 -0.004 0.000 0.285 202 I C -0.805 175.331 176.117 0.031 0.000 1.021 202 I CA -0.396 60.955 61.300 0.085 0.000 1.091 202 I CB 1.825 39.883 38.000 0.096 0.000 1.242 202 I HN 0.509 nan 8.210 nan 0.000 0.439 203 I N 6.732 127.327 120.570 0.042 0.000 2.365 203 I HA 0.137 4.305 4.170 -0.004 0.000 0.291 203 I C 1.088 177.258 176.117 0.088 0.000 1.004 203 I CA -0.256 61.039 61.300 -0.008 0.000 1.311 203 I CB 1.624 39.600 38.000 -0.040 0.000 1.401 203 I HN 0.477 nan 8.210 nan 0.000 0.491 204 V N 2.681 122.617 119.914 0.037 0.000 3.605 204 V HA 0.432 4.550 4.120 -0.004 0.000 0.284 204 V C 0.460 176.604 176.094 0.084 0.000 1.386 204 V CA 0.006 62.356 62.300 0.084 0.000 1.053 204 V CB -0.072 31.763 31.823 0.021 0.000 0.857 204 V HN 0.880 nan 8.190 nan 0.000 0.436 205 R N -0.403 120.080 120.500 -0.030 0.000 2.664 205 R HA 0.642 4.980 4.340 -0.004 0.000 0.260 205 R C -2.536 173.582 176.300 -0.303 0.000 1.062 205 R CA -0.337 55.671 56.100 -0.154 0.000 0.902 205 R CB 2.513 32.494 30.300 -0.532 0.000 1.258 205 R HN 0.054 nan 8.270 nan 0.000 0.465 206 V N 2.873 122.572 119.914 -0.357 0.000 2.638 206 V HA 0.481 4.598 4.120 -0.004 0.000 0.306 206 V C -0.818 175.190 176.094 -0.143 0.000 1.052 206 V CA -0.724 61.383 62.300 -0.322 0.000 0.885 206 V CB 2.005 33.482 31.823 -0.576 0.000 0.999 206 V HN 0.774 nan 8.190 nan 0.000 0.424 207 E N 4.526 124.688 120.200 -0.064 0.000 2.288 207 E HA 0.612 4.960 4.350 -0.004 0.000 0.268 207 E C -1.495 175.092 176.600 -0.021 0.000 0.885 207 E CA -0.910 55.471 56.400 -0.030 0.000 0.767 207 E CB 2.845 32.555 29.700 0.017 0.000 1.220 207 E HN 0.357 nan 8.360 nan 0.000 0.427 208 I N 2.981 123.543 120.570 -0.013 0.000 2.382 208 I HA 0.193 4.360 4.170 -0.004 0.000 0.285 208 I C -0.058 176.076 176.117 0.029 0.000 1.007 208 I CA -0.687 60.618 61.300 0.008 0.000 1.142 208 I CB 0.529 38.523 38.000 -0.010 0.000 1.289 208 I HN 0.607 nan 8.210 nan 0.000 0.453 209 N N 5.025 123.758 118.700 0.056 0.000 2.735 209 N HA -0.204 4.534 4.740 -0.004 0.000 0.248 209 N C 1.149 176.681 175.510 0.037 0.000 1.083 209 N CA 1.398 54.484 53.050 0.059 0.000 0.703 209 N CB -0.774 37.752 38.487 0.065 0.000 1.005 209 N HN 1.110 nan 8.380 nan 0.000 0.550 210 G N -1.240 107.576 108.800 0.027 0.000 2.205 210 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.261 210 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.261 210 G C -0.091 174.810 174.900 0.001 0.000 0.980 210 G CA 0.590 45.700 45.100 0.017 0.000 0.632 210 G HN 0.696 nan 8.290 nan 0.000 0.533 211 Q N 1.029 120.828 119.800 -0.002 0.000 2.296 211 Q HA 0.439 4.777 4.340 -0.004 0.000 0.257 211 Q C -0.504 175.478 176.000 -0.030 0.000 0.942 211 Q CA -0.697 55.096 55.803 -0.016 0.000 0.939 211 Q CB 0.636 29.367 28.738 -0.012 0.000 1.198 211 Q HN 0.218 nan 8.270 nan 0.000 0.429 212 D N 3.544 123.916 120.400 -0.046 0.000 2.493 212 D HA -0.095 4.542 4.640 -0.004 0.000 0.240 212 D C 0.680 176.962 176.300 -0.029 0.000 1.142 212 D CA 0.059 54.023 54.000 -0.059 0.000 0.872 212 D CB 0.967 41.720 40.800 -0.078 0.000 1.173 212 D HN 0.609 nan 8.370 nan 0.000 0.467 213 L N 4.145 125.364 121.223 -0.006 0.000 2.275 213 L HA -0.010 4.328 4.340 -0.004 0.000 0.215 213 L C 1.291 178.183 176.870 0.037 0.000 1.119 213 L CA 1.113 55.969 54.840 0.026 0.000 0.790 213 L CB -0.800 41.304 42.059 0.074 0.000 0.919 213 L HN 0.797 nan 8.230 nan 0.000 0.443 214 K N -0.059 120.363 120.400 0.036 0.000 3.244 214 K HA -0.220 4.097 4.320 -0.004 0.000 0.270 214 K C -0.621 175.969 176.600 -0.017 0.000 1.016 214 K CA 0.493 56.780 56.287 0.001 0.000 0.754 214 K CB -0.997 31.490 32.500 -0.022 0.000 1.326 214 K HN 0.346 nan 8.250 nan 0.000 0.465 215 M N 0.733 120.321 119.600 -0.019 0.000 2.598 215 M HA 0.222 4.700 4.480 -0.004 0.000 0.317 215 M C -0.036 176.065 176.300 -0.331 0.000 1.179 215 M CA -0.956 54.240 55.300 -0.173 0.000 0.936 215 M CB 1.372 33.846 32.600 -0.209 0.000 1.713 215 M HN 0.120 nan 8.290 nan 0.000 0.460 216 D N 1.306 121.524 120.400 -0.302 0.000 2.458 216 D HA -0.000 4.637 4.640 -0.004 0.000 0.243 216 D C 1.133 177.149 176.300 -0.474 0.000 1.146 216 D CA -0.053 53.783 54.000 -0.274 0.000 0.877 216 D CB 1.158 41.846 40.800 -0.187 0.000 1.176 216 D HN 0.898 nan 8.370 nan 0.000 0.461 217 c N 3.822 122.216 118.600 -0.344 0.000 2.409 217 c HA -0.064 4.504 4.570 -0.004 0.000 0.284 217 c C 2.054 176.033 174.090 -0.186 0.000 1.354 217 c CA 0.153 56.299 56.329 -0.305 0.000 1.787 217 c CB -0.736 41.772 42.510 -0.003 0.000 1.900 217 c HN 0.623 nan 8.230 nan 0.000 0.520 218 K N 1.003 121.324 120.400 -0.132 0.000 2.209 218 K HA -0.091 4.227 4.320 -0.004 0.000 0.204 218 K C 2.125 178.717 176.600 -0.014 0.000 1.048 218 K CA 1.488 57.764 56.287 -0.019 0.000 0.940 218 K CB -0.164 32.331 32.500 -0.008 0.000 0.729 218 K HN 0.583 nan 8.250 nan 0.000 0.451 219 E N 0.244 120.342 120.200 -0.170 0.000 2.152 219 E HA -0.139 4.209 4.350 -0.004 0.000 0.192 219 E C 1.820 178.450 176.600 0.049 0.000 0.983 219 E CA 1.158 57.493 56.400 -0.108 0.000 0.818 219 E CB -0.154 29.413 29.700 -0.221 0.000 0.758 219 E HN 0.551 nan 8.360 nan 0.000 0.467 220 Y N 0.897 121.232 120.300 0.058 0.000 2.421 220 Y HA -0.040 4.508 4.550 -0.003 0.000 0.292 220 Y C 1.511 177.449 175.900 0.062 0.000 1.136 220 Y CA 0.353 58.481 58.100 0.046 0.000 1.255 220 Y CB 0.179 38.647 38.460 0.013 0.000 0.991 220 Y HN 0.030 nan 8.280 nan 0.000 0.552 221 N N -1.069 117.768 118.700 0.228 0.000 2.238 221 N HA -0.045 4.692 4.740 -0.004 0.000 0.235 221 N C -0.653 174.965 175.510 0.180 0.000 1.209 221 N CA -0.173 52.986 53.050 0.181 0.000 0.879 221 N CB 0.097 38.694 38.487 0.183 0.000 1.136 221 N HN 0.169 nan 8.380 nan 0.000 0.517 222 Y N 3.750 124.065 120.300 0.025 0.000 2.770 222 Y HA -0.094 4.453 4.550 -0.004 0.000 0.342 222 Y C 1.190 176.968 175.900 -0.203 0.000 1.221 222 Y CA 0.485 58.542 58.100 -0.070 0.000 1.560 222 Y CB -0.398 38.022 38.460 -0.066 0.000 1.213 222 Y HN 0.276 nan 8.280 nan 0.000 0.525 223 D N 2.549 122.529 120.400 -0.701 0.000 3.402 223 D HA -0.220 4.418 4.640 -0.004 0.000 0.226 223 D C -0.794 175.436 176.300 -0.117 0.000 0.952 223 D CA 1.604 55.103 54.000 -0.835 0.000 2.153 223 D CB -1.100 39.245 40.800 -0.757 0.000 1.235 223 D HN 0.715 nan 8.370 nan 0.000 0.550 224 K N -0.237 120.133 120.400 -0.051 0.000 2.772 224 K HA 0.622 4.939 4.320 -0.004 0.000 0.292 224 K C -1.859 174.753 176.600 0.021 0.000 1.049 224 K CA -0.747 55.593 56.287 0.090 0.000 0.846 224 K CB 1.420 34.004 32.500 0.140 0.000 1.514 224 K HN 0.041 nan 8.250 nan 0.000 0.373 225 S N 1.026 116.760 115.700 0.056 0.000 2.594 225 S HA 0.656 5.124 4.470 -0.004 0.000 0.296 225 S C -0.609 174.008 174.600 0.028 0.000 1.124 225 S CA -0.833 57.386 58.200 0.032 0.000 1.011 225 S CB 0.550 63.791 63.200 0.068 0.000 1.016 225 S HN 0.577 nan 8.310 nan 0.000 0.485 226 I N -0.591 119.973 120.570 -0.011 0.000 3.042 226 I HA 0.820 4.988 4.170 -0.004 0.000 0.310 226 I C -1.314 174.868 176.117 0.109 0.000 1.117 226 I CA -1.283 60.038 61.300 0.036 0.000 1.003 226 I CB 1.875 39.812 38.000 -0.105 0.000 1.228 226 I HN 0.255 nan 8.210 nan 0.000 0.443 227 V N 2.417 122.463 119.914 0.219 0.000 2.347 227 V HA 0.427 4.544 4.120 -0.004 0.000 0.280 227 V C -1.074 175.186 176.094 0.276 0.000 1.021 227 V CA 0.037 62.489 62.300 0.253 0.000 0.847 227 V CB 0.999 32.993 31.823 0.286 0.000 0.990 227 V HN 0.766 nan 8.190 nan 0.000 0.444 228 D N 2.814 123.329 120.400 0.192 0.000 2.476 228 D HA 0.247 4.885 4.640 -0.004 0.000 0.251 228 D C 1.004 177.375 176.300 0.119 0.000 1.291 228 D CA -0.078 54.016 54.000 0.157 0.000 0.939 228 D CB 2.078 42.943 40.800 0.108 0.000 1.221 228 D HN 0.448 nan 8.370 nan 0.000 0.567 229 S N 1.495 117.252 115.700 0.094 0.000 2.515 229 S HA 0.020 4.488 4.470 -0.004 0.000 0.231 229 S C 1.804 176.434 174.600 0.051 0.000 0.987 229 S CA 0.642 58.880 58.200 0.063 0.000 0.936 229 S CB 0.069 63.271 63.200 0.003 0.000 0.766 229 S HN 0.424 nan 8.310 nan 0.000 0.528 230 G N 0.341 109.160 108.800 0.031 0.000 2.880 230 G HA2 0.237 4.195 3.960 -0.004 0.000 0.209 230 G HA3 0.237 4.195 3.960 -0.004 0.000 0.209 230 G C 0.204 175.113 174.900 0.015 0.000 1.157 230 G CA 0.066 45.159 45.100 -0.013 0.000 0.779 230 G HN 0.480 nan 8.290 nan 0.000 0.539 231 T N 0.431 115.014 114.554 0.049 0.000 2.794 231 T HA 0.370 4.718 4.350 -0.004 0.000 0.280 231 T C 1.384 176.120 174.700 0.059 0.000 0.987 231 T CA -0.346 61.783 62.100 0.048 0.000 0.993 231 T CB 1.886 70.779 68.868 0.041 0.000 0.939 231 T HN -0.015 nan 8.240 nan 0.000 0.449 232 T N 3.457 118.042 114.554 0.051 0.000 2.701 232 T HA -0.036 4.311 4.350 -0.004 0.000 0.263 232 T C 1.110 175.840 174.700 0.051 0.000 1.040 232 T CA 1.028 63.164 62.100 0.059 0.000 1.147 232 T CB -0.092 68.803 68.868 0.044 0.000 0.865 232 T HN 0.432 nan 8.240 nan 0.000 0.426 233 N N 0.973 119.686 118.700 0.023 0.000 2.413 233 N HA 0.420 5.158 4.740 -0.004 0.000 0.266 233 N C -0.793 174.720 175.510 0.005 0.000 1.238 233 N CA -0.776 52.273 53.050 -0.001 0.000 0.972 233 N CB 0.295 38.759 38.487 -0.039 0.000 1.210 233 N HN 0.100 nan 8.380 nan 0.000 0.547 234 L N 0.771 121.985 121.223 -0.015 0.000 2.259 234 L HA 0.375 4.712 4.340 -0.004 0.000 0.288 234 L C -0.404 176.456 176.870 -0.017 0.000 1.051 234 L CA -0.161 54.677 54.840 -0.003 0.000 0.824 234 L CB -0.086 41.967 42.059 -0.010 0.000 1.206 234 L HN 0.338 nan 8.230 nan 0.000 0.429 235 R N 5.722 126.215 120.500 -0.012 0.000 2.407 235 R HA 0.736 5.073 4.340 -0.004 0.000 0.303 235 R C -1.189 175.117 176.300 0.009 0.000 0.981 235 R CA -0.721 55.365 56.100 -0.023 0.000 0.905 235 R CB 1.407 31.680 30.300 -0.045 0.000 1.099 235 R HN 0.609 nan 8.270 nan 0.000 0.459 236 L N 3.240 124.489 121.223 0.045 0.000 2.370 236 L HA 0.508 4.845 4.340 -0.004 0.000 0.266 236 L C -2.380 174.555 176.870 0.108 0.000 1.002 236 L CA -2.774 52.128 54.840 0.102 0.000 0.818 236 L CB 2.346 44.516 42.059 0.185 0.000 1.325 236 L HN 0.276 nan 8.230 nan 0.000 0.418 237 P HA -0.046 nan 4.420 nan 0.000 0.266 237 P C 0.278 177.680 177.300 0.170 0.000 1.193 237 P CA -0.111 63.067 63.100 0.131 0.000 0.770 237 P CB 0.589 32.398 31.700 0.183 0.000 0.836 238 K N 4.390 124.876 120.400 0.144 0.000 2.049 238 K HA -0.275 4.042 4.320 -0.004 0.000 0.219 238 K C 1.311 178.033 176.600 0.203 0.000 1.056 238 K CA 2.263 58.653 56.287 0.172 0.000 0.946 238 K CB -0.401 32.171 32.500 0.121 0.000 0.723 238 K HN 0.324 nan 8.250 nan 0.000 0.453 239 K N 0.099 120.583 120.400 0.141 0.000 2.063 239 K HA -0.112 4.206 4.320 -0.004 0.000 0.208 239 K C 2.168 178.834 176.600 0.111 0.000 1.048 239 K CA 1.592 57.938 56.287 0.097 0.000 0.928 239 K CB -0.099 32.425 32.500 0.039 0.000 0.713 239 K HN 0.028 nan 8.250 nan 0.000 0.442 240 V N 0.949 120.958 119.914 0.157 0.000 2.358 240 V HA -0.216 3.902 4.120 -0.004 0.000 0.246 240 V C 1.943 178.132 176.094 0.158 0.000 1.047 240 V CA 1.506 63.916 62.300 0.183 0.000 1.035 240 V CB -0.533 31.447 31.823 0.262 0.000 0.658 240 V HN 0.217 nan 8.190 nan 0.000 0.452 241 F N 1.607 121.596 119.950 0.066 0.000 2.069 241 F HA -0.185 4.340 4.527 -0.004 0.000 0.298 241 F C 2.495 178.325 175.800 0.051 0.000 1.113 241 F CA 1.998 60.033 58.000 0.059 0.000 1.214 241 F CB -0.290 38.749 39.000 0.065 0.000 0.978 241 F HN 0.122 nan 8.300 nan 0.000 0.474 242 E N 0.777 120.976 120.200 -0.002 0.000 2.058 242 E HA -0.242 4.106 4.350 -0.004 0.000 0.194 242 E C 2.441 178.937 176.600 -0.174 0.000 0.997 242 E CA 1.428 57.758 56.400 -0.117 0.000 0.801 242 E CB -1.134 28.587 29.700 0.034 0.000 0.746 242 E HN 0.514 nan 8.360 nan 0.000 0.450 243 A N 1.429 124.197 122.820 -0.087 0.000 1.930 243 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 243 A C 2.428 179.936 177.584 -0.127 0.000 1.175 243 A CA 2.034 54.022 52.037 -0.081 0.000 0.627 243 A CB -0.557 18.434 19.000 -0.016 0.000 0.815 243 A HN 0.270 nan 8.150 nan 0.000 0.443 244 A N -0.450 122.286 122.820 -0.140 0.000 1.858 244 A HA -0.033 4.285 4.320 -0.004 0.000 0.216 244 A C 2.228 179.658 177.584 -0.256 0.000 1.190 244 A CA 1.852 53.794 52.037 -0.157 0.000 0.617 244 A CB -1.078 17.854 19.000 -0.115 0.000 0.827 244 A HN 0.404 nan 8.150 nan 0.000 0.443 245 V N 0.531 120.190 119.914 -0.426 0.000 2.332 245 V HA -0.270 3.847 4.120 -0.004 0.000 0.248 245 V C 2.588 178.368 176.094 -0.522 0.000 1.055 245 V CA 2.236 64.209 62.300 -0.546 0.000 1.038 245 V CB -0.635 30.766 31.823 -0.702 0.000 0.651 245 V HN 0.431 nan 8.190 nan 0.000 0.450 246 K N -0.104 120.077 120.400 -0.366 0.000 2.032 246 K HA -0.157 4.160 4.320 -0.004 0.000 0.209 246 K C 2.533 178.990 176.600 -0.237 0.000 1.048 246 K CA 1.837 57.956 56.287 -0.280 0.000 0.927 246 K CB -0.745 31.647 32.500 -0.180 0.000 0.712 246 K HN 0.473 nan 8.250 nan 0.000 0.441 247 S N 0.784 116.370 115.700 -0.191 0.000 2.368 247 S HA -0.043 4.425 4.470 -0.004 0.000 0.224 247 S C 2.072 176.593 174.600 -0.133 0.000 1.029 247 S CA 0.670 58.792 58.200 -0.131 0.000 0.988 247 S CB -0.117 63.029 63.200 -0.091 0.000 0.838 247 S HN 0.209 nan 8.310 nan 0.000 0.462 248 I N 1.120 121.577 120.570 -0.188 0.000 2.226 248 I HA -0.187 3.980 4.170 -0.004 0.000 0.245 248 I C 2.522 178.528 176.117 -0.184 0.000 1.100 248 I CA 1.250 62.469 61.300 -0.135 0.000 1.374 248 I CB -0.276 37.634 38.000 -0.150 0.000 1.057 248 I HN 0.262 nan 8.210 nan 0.000 0.413 249 K N 0.968 121.102 120.400 -0.444 0.000 2.026 249 K HA -0.146 4.171 4.320 -0.004 0.000 0.208 249 K C 2.297 178.832 176.600 -0.108 0.000 1.048 249 K CA 1.566 57.636 56.287 -0.363 0.000 0.929 249 K CB -0.328 31.857 32.500 -0.525 0.000 0.713 249 K HN 0.304 nan 8.250 nan 0.000 0.439 250 A N 1.471 124.220 122.820 -0.117 0.000 1.902 250 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 250 A C 2.344 179.916 177.584 -0.020 0.000 1.181 250 A CA 1.922 53.924 52.037 -0.059 0.000 0.623 250 A CB -0.689 18.272 19.000 -0.065 0.000 0.818 250 A HN 0.350 nan 8.150 nan 0.000 0.443 251 A N -0.143 122.673 122.820 -0.006 0.000 2.014 251 A HA 0.070 4.388 4.320 -0.004 0.000 0.218 251 A C 2.007 179.619 177.584 0.047 0.000 1.163 251 A CA 1.726 53.780 52.037 0.029 0.000 0.652 251 A CB -0.510 18.523 19.000 0.056 0.000 0.808 251 A HN 1.025 nan 8.150 nan 0.000 0.449 252 S N -0.288 115.453 115.700 0.069 0.000 2.561 252 S HA 0.128 4.596 4.470 -0.004 0.000 0.245 252 S C 1.121 175.759 174.600 0.062 0.000 1.001 252 S CA 0.469 58.703 58.200 0.057 0.000 1.002 252 S CB -0.417 62.858 63.200 0.125 0.000 0.805 252 S HN 0.656 nan 8.310 nan 0.000 0.458 253 S N 1.413 117.132 115.700 0.033 0.000 2.537 253 S HA -0.145 4.322 4.470 -0.004 0.000 0.240 253 S C 1.822 176.412 174.600 -0.017 0.000 0.981 253 S CA 1.133 59.343 58.200 0.017 0.000 0.948 253 S CB -1.357 61.842 63.200 -0.001 0.000 0.759 253 S HN 0.785 nan 8.310 nan 0.000 0.531 254 T N -1.944 112.591 114.554 -0.032 0.000 3.051 254 T HA 0.137 4.485 4.350 -0.004 0.000 0.269 254 T C 0.336 174.985 174.700 -0.085 0.000 1.127 254 T CA 0.714 62.781 62.100 -0.054 0.000 1.107 254 T CB -0.262 68.572 68.868 -0.057 0.000 0.898 254 T HN 0.430 nan 8.240 nan 0.000 0.517 255 E N 0.095 120.233 120.200 -0.103 0.000 2.331 255 E HA 0.530 4.877 4.350 -0.004 0.000 0.275 255 E C -1.413 174.997 176.600 -0.318 0.000 0.895 255 E CA -0.855 55.398 56.400 -0.245 0.000 0.753 255 E CB 1.378 30.919 29.700 -0.264 0.000 1.216 255 E HN -0.075 nan 8.360 nan 0.000 0.434 256 K N 2.596 122.703 120.400 -0.488 0.000 2.207 256 K HA 0.563 4.881 4.320 -0.004 0.000 0.255 256 K C -0.937 175.255 176.600 -0.679 0.000 0.941 256 K CA -0.514 55.571 56.287 -0.337 0.000 0.825 256 K CB 0.929 33.337 32.500 -0.153 0.000 1.119 256 K HN 0.436 nan 8.250 nan 0.000 0.430 257 F N 1.865 121.866 119.950 0.085 0.000 2.588 257 F HA 0.391 4.916 4.527 -0.004 0.000 0.314 257 F C -1.728 174.102 175.800 0.050 0.000 1.069 257 F CA -1.938 56.012 58.000 -0.085 0.000 0.931 257 F CB 1.479 40.239 39.000 -0.400 0.000 1.260 257 F HN 0.355 nan 8.300 nan 0.000 0.465 258 P HA 0.064 nan 4.420 nan 0.000 0.270 258 P C -0.131 177.330 177.300 0.268 0.000 1.223 258 P CA -0.072 63.131 63.100 0.171 0.000 0.785 258 P CB 1.087 32.849 31.700 0.103 0.000 0.923 259 D N 1.690 122.259 120.400 0.281 0.000 2.182 259 D HA -0.120 4.518 4.640 -0.004 0.000 0.201 259 D C 2.114 178.594 176.300 0.300 0.000 0.986 259 D CA 1.827 56.039 54.000 0.353 0.000 0.847 259 D CB -0.756 40.187 40.800 0.239 0.000 0.942 259 D HN 0.640 nan 8.370 nan 0.000 0.467 260 G N 0.256 109.181 108.800 0.209 0.000 2.432 260 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.219 260 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.219 260 G C 1.417 176.417 174.900 0.166 0.000 1.135 260 G CA 0.203 45.407 45.100 0.174 0.000 0.767 260 G HN 0.229 nan 8.290 nan 0.000 0.550 261 F N 0.581 120.497 119.950 -0.056 0.000 2.102 261 F HA -0.042 4.483 4.527 -0.004 0.000 0.298 261 F C 2.227 177.909 175.800 -0.198 0.000 1.105 261 F CA 1.184 59.053 58.000 -0.219 0.000 1.239 261 F CB -0.404 38.300 39.000 -0.493 0.000 0.991 261 F HN 0.250 nan 8.300 nan 0.000 0.474 262 W N 0.327 121.613 121.300 -0.023 0.000 2.525 262 W HA -0.026 4.631 4.660 -0.004 0.000 0.259 262 W C 1.641 178.289 176.519 0.216 0.000 1.253 262 W CA 0.328 57.553 57.345 -0.199 0.000 1.262 262 W CB -0.388 28.988 29.460 -0.139 0.000 1.122 262 W HN 0.009 nan 8.180 nan 0.000 0.607 263 L N 0.142 121.583 121.223 0.364 0.000 2.607 263 L HA 0.345 4.683 4.340 -0.004 0.000 0.228 263 L C 1.834 178.824 176.870 0.199 0.000 1.123 263 L CA 0.507 55.544 54.840 0.328 0.000 0.890 263 L CB -0.632 41.573 42.059 0.243 0.000 1.103 263 L HN 0.187 nan 8.230 nan 0.000 0.468 264 G N 0.574 109.467 108.800 0.154 0.000 2.155 264 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.257 264 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.257 264 G C 0.700 175.641 174.900 0.069 0.000 0.983 264 G CA 0.678 45.826 45.100 0.079 0.000 0.676 264 G HN 0.515 nan 8.290 nan 0.000 0.528 265 E N -0.577 119.675 120.200 0.087 0.000 2.340 265 E HA 0.111 4.458 4.350 -0.004 0.000 0.194 265 E C 1.119 177.771 176.600 0.087 0.000 0.996 265 E CA 0.463 56.911 56.400 0.081 0.000 0.869 265 E CB 0.216 29.968 29.700 0.087 0.000 0.835 265 E HN 0.696 nan 8.360 nan 0.000 0.493 266 Q N 0.762 120.630 119.800 0.114 0.000 2.365 266 Q HA 0.484 4.822 4.340 -0.004 0.000 0.269 266 Q C -0.866 175.258 176.000 0.207 0.000 1.061 266 Q CA -0.451 55.432 55.803 0.134 0.000 0.816 266 Q CB 2.531 31.352 28.738 0.139 0.000 1.325 266 Q HN 0.036 nan 8.270 nan 0.000 0.446 267 L N 1.273 122.592 121.223 0.159 0.000 2.344 267 L HA 0.695 5.033 4.340 -0.004 0.000 0.272 267 L C -0.551 176.384 176.870 0.108 0.000 1.035 267 L CA -1.141 53.816 54.840 0.194 0.000 0.807 267 L CB 1.541 43.667 42.059 0.113 0.000 1.237 267 L HN 0.287 nan 8.230 nan 0.000 0.442 268 V N 0.641 120.605 119.914 0.084 0.000 2.588 268 V HA 0.414 4.532 4.120 -0.004 0.000 0.304 268 V C -0.501 175.474 176.094 -0.197 0.000 1.042 268 V CA -0.532 61.626 62.300 -0.238 0.000 0.877 268 V CB 1.882 33.335 31.823 -0.617 0.000 0.996 268 V HN 0.871 nan 8.190 nan 0.000 0.425 269 c N 3.968 122.384 118.600 -0.308 0.000 2.493 269 c HA 0.688 5.255 4.570 -0.004 0.000 0.326 269 c C -0.502 173.436 174.090 -0.253 0.000 1.200 269 c CA -0.983 55.287 56.329 -0.099 0.000 1.739 269 c CB 1.434 43.919 42.510 -0.042 0.000 2.300 269 c HN 0.859 nan 8.230 nan 0.000 0.500 270 W N 0.458 121.800 121.300 0.070 0.000 2.799 270 W HA 0.394 5.052 4.660 -0.004 0.000 0.349 270 W C -0.677 175.862 176.519 0.033 0.000 1.100 270 W CA -0.437 56.931 57.345 0.039 0.000 1.174 270 W CB 1.343 30.817 29.460 0.024 0.000 1.427 270 W HN 0.693 nan 8.180 nan 0.000 0.547 271 Q N 1.213 121.157 119.800 0.240 0.000 2.330 271 Q HA 0.296 4.634 4.340 -0.004 0.000 0.279 271 Q C 0.400 176.494 176.000 0.157 0.000 1.024 271 Q CA 0.040 55.930 55.803 0.145 0.000 0.900 271 Q CB 0.276 29.078 28.738 0.106 0.000 1.221 271 Q HN 0.367 nan 8.270 nan 0.000 0.396 272 A N 2.818 125.709 122.820 0.117 0.000 2.589 272 A HA 0.259 4.576 4.320 -0.004 0.000 0.259 272 A C 1.384 179.034 177.584 0.110 0.000 1.000 272 A CA 0.802 52.905 52.037 0.109 0.000 0.847 272 A CB -1.126 17.918 19.000 0.074 0.000 0.885 272 A HN 1.346 nan 8.150 nan 0.000 0.508 273 G N 2.028 110.906 108.800 0.130 0.000 2.160 273 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.251 273 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.251 273 G C 0.659 175.611 174.900 0.087 0.000 1.008 273 G CA 1.249 46.421 45.100 0.120 0.000 0.724 273 G HN 2.331 nan 8.290 nan 0.000 0.514 274 T N -3.258 111.333 114.554 0.061 0.000 3.091 274 T HA 0.385 4.732 4.350 -0.004 0.000 0.277 274 T C 0.796 175.364 174.700 -0.219 0.000 0.996 274 T CA 0.782 62.885 62.100 0.005 0.000 0.897 274 T CB 0.482 69.407 68.868 0.095 0.000 1.109 274 T HN 0.372 nan 8.240 nan 0.000 0.534 275 T N 6.158 120.435 114.554 -0.463 0.000 2.831 275 T HA 0.175 4.523 4.350 -0.004 0.000 0.291 275 T C -2.210 171.815 174.700 -1.124 0.000 0.981 275 T CA -0.532 60.811 62.100 -1.262 0.000 1.174 275 T CB 0.634 68.483 68.868 -1.700 0.000 0.929 275 T HN 0.245 nan 8.240 nan 0.000 0.532 276 P HA 0.091 nan 4.420 nan 0.000 0.230 276 P C 0.217 177.342 177.300 -0.292 0.000 1.791 276 P CA -0.360 62.478 63.100 -0.437 0.000 1.020 276 P CB -0.258 31.284 31.700 -0.263 0.000 1.977 277 W N 2.422 123.642 121.300 -0.134 0.000 2.325 277 W HA -0.293 4.365 4.660 -0.004 0.000 0.299 277 W C 2.122 178.671 176.519 0.050 0.000 1.215 277 W CA 1.538 58.868 57.345 -0.024 0.000 1.244 277 W CB -1.525 27.892 29.460 -0.071 0.000 1.140 277 W HN 0.309 nan 8.180 nan 0.000 0.523 278 N N 1.770 120.568 118.700 0.164 0.000 2.272 278 N HA -0.233 4.505 4.740 -0.004 0.000 0.185 278 N C 1.403 176.922 175.510 0.015 0.000 1.014 278 N CA 2.204 55.279 53.050 0.042 0.000 0.870 278 N CB -1.301 37.121 38.487 -0.109 0.000 0.975 278 N HN 0.444 nan 8.380 nan 0.000 0.433 279 I N -4.341 116.195 120.570 -0.058 0.000 2.928 279 I HA 0.185 4.353 4.170 -0.004 0.000 0.266 279 I C -0.360 175.650 176.117 -0.179 0.000 1.234 279 I CA 0.035 61.235 61.300 -0.165 0.000 1.483 279 I CB -0.289 37.537 38.000 -0.291 0.000 1.097 279 I HN -0.168 nan 8.210 nan 0.000 0.455 280 F N 3.537 123.581 119.950 0.157 0.000 2.379 280 F HA 0.553 5.077 4.527 -0.004 0.000 0.332 280 F C -1.968 173.981 175.800 0.248 0.000 1.096 280 F CA -2.787 55.366 58.000 0.256 0.000 1.105 280 F CB 0.419 39.586 39.000 0.279 0.000 1.189 280 F HN -0.142 nan 8.300 nan 0.000 0.515 281 P HA 0.270 nan 4.420 nan 0.000 0.278 281 P C -0.860 176.671 177.300 0.385 0.000 1.258 281 P CA -0.314 62.983 63.100 0.328 0.000 0.811 281 P CB 1.668 33.509 31.700 0.235 0.000 1.063 282 V N -1.069 118.997 119.914 0.254 0.000 3.036 282 V HA 0.557 4.675 4.120 -0.004 0.000 0.308 282 V C 0.145 176.355 176.094 0.193 0.000 1.070 282 V CA -0.681 61.763 62.300 0.239 0.000 1.056 282 V CB 0.541 32.452 31.823 0.146 0.000 1.084 282 V HN 0.318 nan 8.190 nan 0.000 0.471 283 I N 1.761 122.435 120.570 0.173 0.000 2.498 283 I HA 0.514 4.682 4.170 -0.004 0.000 0.290 283 I C -0.256 175.878 176.117 0.029 0.000 1.032 283 I CA -0.187 61.158 61.300 0.074 0.000 1.073 283 I CB 2.202 40.224 38.000 0.037 0.000 1.251 283 I HN 0.701 nan 8.210 nan 0.000 0.426 284 S N 6.663 122.346 115.700 -0.028 0.000 2.502 284 S HA 0.670 5.138 4.470 -0.004 0.000 0.304 284 S C -0.595 173.929 174.600 -0.127 0.000 1.097 284 S CA -0.624 57.518 58.200 -0.097 0.000 1.045 284 S CB 1.550 64.678 63.200 -0.121 0.000 1.019 284 S HN 0.339 nan 8.310 nan 0.000 0.481 285 L N 3.426 124.514 121.223 -0.224 0.000 2.325 285 L HA 0.512 4.850 4.340 -0.004 0.000 0.281 285 L C -1.383 175.282 176.870 -0.342 0.000 1.004 285 L CA -0.805 53.886 54.840 -0.249 0.000 0.823 285 L CB 0.896 42.783 42.059 -0.287 0.000 1.236 285 L HN 0.604 nan 8.230 nan 0.000 0.415 286 Y N 3.738 123.784 120.300 -0.422 0.000 2.313 286 Y HA 0.513 5.061 4.550 -0.004 0.000 0.332 286 Y C 0.137 175.741 175.900 -0.493 0.000 1.071 286 Y CA -0.316 57.502 58.100 -0.470 0.000 1.169 286 Y CB 1.247 39.490 38.460 -0.362 0.000 1.192 286 Y HN 0.352 nan 8.280 nan 0.000 0.487 287 L N 4.182 125.024 121.223 -0.635 0.000 2.334 287 L HA 0.496 4.834 4.340 -0.004 0.000 0.273 287 L C 0.049 176.690 176.870 -0.381 0.000 1.013 287 L CA -1.130 53.368 54.840 -0.570 0.000 0.816 287 L CB 1.779 43.331 42.059 -0.846 0.000 1.278 287 L HN 0.599 nan 8.230 nan 0.000 0.431 288 M N 1.361 120.894 119.600 -0.113 0.000 2.248 288 M HA 0.226 4.703 4.480 -0.004 0.000 0.345 288 M C 0.396 176.789 176.300 0.155 0.000 1.243 288 M CA 0.368 55.689 55.300 0.035 0.000 1.090 288 M CB 0.753 33.397 32.600 0.073 0.000 1.683 288 M HN 0.728 nan 8.290 nan 0.000 0.450 289 G N 3.116 112.061 108.800 0.242 0.000 2.568 289 G HA2 0.262 4.220 3.960 -0.004 0.000 0.293 289 G HA3 0.262 4.220 3.960 -0.004 0.000 0.293 289 G C -0.055 175.010 174.900 0.275 0.000 1.347 289 G CA -0.425 44.913 45.100 0.395 0.000 1.039 289 G HN 0.883 nan 8.290 nan 0.000 0.523 290 E N -1.598 118.757 120.200 0.258 0.000 2.435 290 E HA 0.083 4.431 4.350 -0.004 0.000 0.195 290 E C 0.171 176.842 176.600 0.118 0.000 1.029 290 E CA 0.124 56.620 56.400 0.160 0.000 0.865 290 E CB 0.535 30.304 29.700 0.116 0.000 0.833 290 E HN 0.040 nan 8.360 nan 0.000 0.510 291 V N 1.437 121.432 119.914 0.136 0.000 2.667 291 V HA 0.112 4.229 4.120 -0.004 0.000 0.308 291 V C 0.280 176.434 176.094 0.101 0.000 1.048 291 V CA -0.788 61.574 62.300 0.102 0.000 0.928 291 V CB 1.965 33.848 31.823 0.100 0.000 1.004 291 V HN 0.020 nan 8.190 nan 0.000 0.444 292 T N 4.678 119.278 114.554 0.076 0.000 2.905 292 T HA 0.013 4.361 4.350 -0.004 0.000 0.299 292 T C 0.891 175.635 174.700 0.074 0.000 1.024 292 T CA 0.529 62.670 62.100 0.068 0.000 1.151 292 T CB -0.287 68.611 68.868 0.050 0.000 0.987 292 T HN 0.840 nan 8.240 nan 0.000 0.535 293 N N 0.704 119.448 118.700 0.073 0.000 2.713 293 N HA -0.156 4.582 4.740 -0.004 0.000 0.251 293 N C -0.133 175.436 175.510 0.098 0.000 1.117 293 N CA 0.939 54.033 53.050 0.074 0.000 0.770 293 N CB -0.558 37.964 38.487 0.058 0.000 1.137 293 N HN 0.758 nan 8.380 nan 0.000 0.566 294 Q N 0.953 120.827 119.800 0.124 0.000 2.337 294 Q HA 0.572 4.910 4.340 -0.004 0.000 0.266 294 Q C -0.478 175.645 176.000 0.205 0.000 1.023 294 Q CA -0.229 55.673 55.803 0.165 0.000 0.829 294 Q CB 1.821 30.666 28.738 0.177 0.000 1.306 294 Q HN 0.295 nan 8.270 nan 0.000 0.449 295 S N 2.712 118.553 115.700 0.234 0.000 2.732 295 S HA 0.898 5.365 4.470 -0.004 0.000 0.293 295 S C -0.690 174.082 174.600 0.286 0.000 1.159 295 S CA -0.650 57.684 58.200 0.223 0.000 0.847 295 S CB 1.361 64.662 63.200 0.168 0.000 1.169 295 S HN 0.599 nan 8.310 nan 0.000 0.501 296 F N -1.473 118.485 119.950 0.013 0.000 2.685 296 F HA 0.875 5.400 4.527 -0.004 0.000 0.315 296 F C -0.869 174.705 175.800 -0.378 0.000 1.126 296 F CA -1.281 56.574 58.000 -0.241 0.000 0.950 296 F CB 1.336 39.962 39.000 -0.624 0.000 1.360 296 F HN 0.960 nan 8.300 nan 0.000 0.469 297 R N 1.966 122.184 120.500 -0.470 0.000 2.744 297 R HA 0.840 5.178 4.340 -0.004 0.000 0.279 297 R C -1.601 174.409 176.300 -0.484 0.000 0.977 297 R CA -0.942 54.669 56.100 -0.816 0.000 0.906 297 R CB 2.547 31.961 30.300 -1.476 0.000 1.197 297 R HN 0.995 nan 8.270 nan 0.000 0.463 298 I N -0.699 119.552 120.570 -0.531 0.000 2.474 298 I HA 0.564 4.732 4.170 -0.004 0.000 0.294 298 I C -1.086 174.925 176.117 -0.178 0.000 1.005 298 I CA -0.735 60.303 61.300 -0.437 0.000 1.113 298 I CB 2.538 39.972 38.000 -0.943 0.000 1.289 298 I HN 0.530 nan 8.210 nan 0.000 0.436 299 T N 7.189 121.791 114.554 0.080 0.000 2.848 299 T HA 0.636 4.984 4.350 -0.004 0.000 0.285 299 T C -0.176 174.644 174.700 0.200 0.000 0.995 299 T CA -0.457 61.702 62.100 0.099 0.000 0.970 299 T CB 1.641 70.524 68.868 0.025 0.000 0.976 299 T HN 0.660 nan 8.240 nan 0.000 0.441 300 I N 0.623 121.293 120.570 0.166 0.000 2.750 300 I HA 0.746 4.914 4.170 -0.004 0.000 0.308 300 I C -0.914 175.282 176.117 0.131 0.000 1.016 300 I CA -1.385 59.978 61.300 0.105 0.000 1.098 300 I CB 1.274 39.360 38.000 0.144 0.000 1.279 300 I HN 0.419 nan 8.210 nan 0.000 0.454 301 L N 2.569 123.820 121.223 0.046 0.000 2.331 301 L HA 0.534 4.871 4.340 -0.004 0.000 0.268 301 L C -1.540 175.198 176.870 -0.220 0.000 1.015 301 L CA -1.742 53.100 54.840 0.004 0.000 0.807 301 L CB 1.217 43.249 42.059 -0.044 0.000 1.293 301 L HN 0.426 nan 8.230 nan 0.000 0.451 302 P HA -0.158 nan 4.420 nan 0.000 0.222 302 P C 0.911 177.907 177.300 -0.506 0.000 1.147 302 P CA 1.133 63.694 63.100 -0.898 0.000 0.790 302 P CB 0.286 31.829 31.700 -0.262 0.000 0.780 303 Q N -0.446 119.065 119.800 -0.482 0.000 2.291 303 Q HA -0.169 4.169 4.340 -0.004 0.000 0.206 303 Q C 2.222 178.073 176.000 -0.247 0.000 0.976 303 Q CA 1.515 56.951 55.803 -0.612 0.000 0.875 303 Q CB -0.465 27.802 28.738 -0.785 0.000 0.927 303 Q HN 0.308 nan 8.270 nan 0.000 0.450 304 Q N -1.686 117.997 119.800 -0.196 0.000 2.226 304 Q HA -0.031 4.306 4.340 -0.004 0.000 0.199 304 Q C 1.190 177.205 176.000 0.025 0.000 0.945 304 Q CA 0.930 56.700 55.803 -0.055 0.000 0.861 304 Q CB 0.070 28.796 28.738 -0.020 0.000 0.953 304 Q HN 0.683 nan 8.270 nan 0.000 0.490 305 Y N -1.613 118.690 120.300 0.005 0.000 2.466 305 Y HA 0.407 4.955 4.550 -0.004 0.000 0.272 305 Y C -0.168 175.705 175.900 -0.045 0.000 1.169 305 Y CA -0.258 57.814 58.100 -0.046 0.000 1.285 305 Y CB 0.013 38.429 38.460 -0.074 0.000 1.078 305 Y HN -0.166 nan 8.280 nan 0.000 0.523 306 L N 3.375 124.588 121.223 -0.017 0.000 2.301 306 L HA 0.471 4.808 4.340 -0.004 0.000 0.278 306 L C -0.403 176.633 176.870 0.277 0.000 1.022 306 L CA -0.492 54.400 54.840 0.087 0.000 0.854 306 L CB 1.065 43.033 42.059 -0.153 0.000 1.226 306 L HN 0.102 nan 8.230 nan 0.000 0.429 307 R N 3.592 124.255 120.500 0.272 0.000 2.297 307 R HA 0.394 4.732 4.340 -0.004 0.000 0.308 307 R C -2.392 174.061 176.300 0.254 0.000 1.029 307 R CA -1.794 54.459 56.100 0.256 0.000 0.929 307 R CB 0.960 31.339 30.300 0.131 0.000 1.046 307 R HN 0.236 nan 8.270 nan 0.000 0.461 308 P HA -0.001 nan 4.420 nan 0.000 0.269 308 P C -0.826 176.419 177.300 -0.093 0.000 1.215 308 P CA -0.149 62.849 63.100 -0.170 0.000 0.780 308 P CB 0.663 32.301 31.700 -0.104 0.000 0.898 309 V N 2.755 122.583 119.914 -0.143 0.000 2.349 309 V HA 0.163 4.281 4.120 -0.004 0.000 0.284 309 V C 0.528 176.580 176.094 -0.069 0.000 1.014 309 V CA -0.689 61.571 62.300 -0.067 0.000 0.826 309 V CB 0.686 32.487 31.823 -0.035 0.000 1.009 309 V HN 0.637 nan 8.190 nan 0.000 0.431 317 D N 0.843 121.263 120.400 0.033 0.000 2.757 317 D HA 0.254 4.891 4.640 -0.004 0.000 0.249 317 D C -0.982 175.340 176.300 0.036 0.000 1.168 317 D CA -0.319 53.707 54.000 0.042 0.000 0.870 317 D CB 1.742 42.552 40.800 0.016 0.000 1.411 317 D HN -0.038 nan 8.370 nan 0.000 0.525 318 D N 1.506 121.959 120.400 0.089 0.000 2.473 318 D HA 0.220 4.857 4.640 -0.004 0.000 0.226 318 D C -0.234 176.064 176.300 -0.003 0.000 1.089 318 D CA -0.151 53.862 54.000 0.022 0.000 0.883 318 D CB 0.551 41.458 40.800 0.178 0.000 1.029 318 D HN 0.182 nan 8.370 nan 0.000 0.517 319 c N 2.789 121.299 118.600 -0.150 0.000 2.388 319 c HA 0.485 5.053 4.570 -0.004 0.000 0.362 319 c C -0.125 173.826 174.090 -0.231 0.000 1.266 319 c CA -0.579 55.712 56.329 -0.064 0.000 2.028 319 c CB -0.771 41.719 42.510 -0.033 0.000 2.440 319 c HN 0.475 nan 8.230 nan 0.000 0.547 320 Y N 0.732 121.159 120.300 0.212 0.000 2.545 320 Y HA 0.562 5.110 4.550 -0.004 0.000 0.348 320 Y C 0.079 176.127 175.900 0.247 0.000 1.002 320 Y CA -0.819 57.416 58.100 0.224 0.000 1.039 320 Y CB 1.343 39.959 38.460 0.260 0.000 1.271 320 Y HN 0.533 nan 8.280 nan 0.000 0.467 321 K N 2.259 122.856 120.400 0.329 0.000 2.345 321 K HA 0.389 4.707 4.320 -0.004 0.000 0.255 321 K C -1.571 175.087 176.600 0.097 0.000 0.934 321 K CA -0.725 55.669 56.287 0.180 0.000 0.801 321 K CB 1.055 33.617 32.500 0.103 0.000 1.137 321 K HN 0.602 nan 8.250 nan 0.000 0.424 322 F N 3.692 123.422 119.950 -0.368 0.000 2.533 322 F HA 0.243 4.767 4.527 -0.004 0.000 0.378 322 F C 0.222 175.967 175.800 -0.090 0.000 1.070 322 F CA -0.124 57.650 58.000 -0.376 0.000 1.172 322 F CB 0.738 39.224 39.000 -0.857 0.000 1.085 322 F HN 0.639 nan 8.300 nan 0.000 0.552 323 A N 8.010 130.623 122.820 -0.344 0.000 2.684 323 A HA 0.403 4.721 4.320 -0.004 0.000 0.288 323 A C 0.023 177.394 177.584 -0.354 0.000 1.337 323 A CA -0.270 51.618 52.037 -0.248 0.000 0.946 323 A CB -1.036 17.926 19.000 -0.064 0.000 1.093 323 A HN 0.639 nan 8.150 nan 0.000 0.543 324 I N 1.495 121.642 120.570 -0.705 0.000 2.382 324 I HA 0.338 4.505 4.170 -0.004 0.000 0.286 324 I C 0.061 176.150 176.117 -0.046 0.000 1.002 324 I CA -0.261 60.802 61.300 -0.394 0.000 1.135 324 I CB 2.043 39.726 38.000 -0.529 0.000 1.288 324 I HN 0.352 nan 8.210 nan 0.000 0.448 325 S N 4.621 120.288 115.700 -0.056 0.000 2.740 325 S HA 0.621 5.089 4.470 -0.004 0.000 0.300 325 S C -0.826 173.457 174.600 -0.529 0.000 1.147 325 S CA -0.961 57.055 58.200 -0.307 0.000 0.871 325 S CB 1.810 64.883 63.200 -0.211 0.000 1.173 325 S HN 0.614 nan 8.310 nan 0.000 0.510 326 Q N 0.044 119.332 119.800 -0.853 0.000 2.227 326 Q HA 0.760 5.097 4.340 -0.004 0.000 0.245 326 Q C -0.547 175.315 176.000 -0.231 0.000 0.926 326 Q CA -0.661 54.820 55.803 -0.537 0.000 0.895 326 Q CB 1.415 29.804 28.738 -0.580 0.000 1.230 326 Q HN 0.656 nan 8.270 nan 0.000 0.450 327 S N 0.165 115.796 115.700 -0.116 0.000 2.546 327 S HA 0.389 4.857 4.470 -0.004 0.000 0.274 327 S C -0.278 174.291 174.600 -0.051 0.000 1.121 327 S CA -0.187 57.966 58.200 -0.078 0.000 0.887 327 S CB 1.734 64.891 63.200 -0.071 0.000 1.094 327 S HN 0.798 nan 8.310 nan 0.000 0.474 328 S N 0.936 116.601 115.700 -0.058 0.000 2.539 328 S HA 0.136 4.604 4.470 -0.004 0.000 0.221 328 S C 0.806 175.334 174.600 -0.121 0.000 0.987 328 S CA 0.465 58.631 58.200 -0.057 0.000 0.929 328 S CB -0.246 62.935 63.200 -0.033 0.000 0.832 328 S HN 0.959 nan 8.310 nan 0.000 0.492 329 T N -1.540 112.936 114.554 -0.130 0.000 3.293 329 T HA 0.623 4.970 4.350 -0.004 0.000 0.276 329 T C 0.852 175.433 174.700 -0.198 0.000 1.003 329 T CA 0.037 62.033 62.100 -0.173 0.000 0.916 329 T CB -0.093 68.691 68.868 -0.140 0.000 1.134 329 T HN 1.212 nan 8.240 nan 0.000 0.530 330 G N 1.069 109.760 108.800 -0.183 0.000 2.685 330 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.387 330 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.387 330 G C -0.462 174.396 174.900 -0.069 0.000 1.324 330 G CA -0.673 44.347 45.100 -0.133 0.000 0.878 330 G HN 0.490 nan 8.290 nan 0.000 0.527 331 T N 0.167 114.705 114.554 -0.026 0.000 2.851 331 T HA 0.492 4.839 4.350 -0.004 0.000 0.298 331 T C 0.353 175.033 174.700 -0.033 0.000 0.977 331 T CA 0.095 62.192 62.100 -0.005 0.000 1.126 331 T CB 1.324 70.208 68.868 0.028 0.000 0.916 331 T HN 1.101 nan 8.240 nan 0.000 0.529 332 V N 5.333 125.232 119.914 -0.025 0.000 2.376 332 V HA 0.307 4.424 4.120 -0.004 0.000 0.287 332 V C 0.022 176.127 176.094 0.018 0.000 1.015 332 V CA -0.683 61.604 62.300 -0.021 0.000 0.834 332 V CB 1.274 33.075 31.823 -0.036 0.000 1.001 332 V HN 0.909 nan 8.190 nan 0.000 0.428 333 M N 4.697 124.326 119.600 0.048 0.000 2.725 333 M HA 0.367 4.844 4.480 -0.004 0.000 0.322 333 M C 1.016 177.382 176.300 0.111 0.000 1.393 333 M CA 0.177 55.526 55.300 0.081 0.000 1.452 333 M CB 0.387 33.050 32.600 0.106 0.000 1.242 333 M HN 0.788 nan 8.290 nan 0.000 0.487 334 G N 0.798 109.652 108.800 0.089 0.000 2.582 334 G HA2 0.489 4.447 3.960 -0.004 0.000 0.232 334 G HA3 0.489 4.447 3.960 -0.004 0.000 0.232 334 G C 0.944 175.915 174.900 0.118 0.000 1.458 334 G CA 0.071 45.229 45.100 0.097 0.000 1.062 334 G HN 0.658 nan 8.290 nan 0.000 0.566 335 A N -1.383 121.508 122.820 0.118 0.000 1.948 335 A HA -0.046 4.271 4.320 -0.004 0.000 0.220 335 A C 2.543 180.201 177.584 0.123 0.000 1.177 335 A CA 2.133 54.254 52.037 0.140 0.000 0.636 335 A CB -0.823 18.298 19.000 0.201 0.000 0.815 335 A HN 0.505 nan 8.150 nan 0.000 0.449 336 V N 0.146 120.124 119.914 0.106 0.000 2.380 336 V HA -0.278 3.840 4.120 -0.004 0.000 0.251 336 V C 2.384 178.548 176.094 0.117 0.000 1.063 336 V CA 1.965 64.324 62.300 0.098 0.000 1.055 336 V CB -0.526 31.345 31.823 0.079 0.000 0.657 336 V HN 0.542 nan 8.190 nan 0.000 0.455 337 I N -1.056 119.606 120.570 0.155 0.000 2.296 337 I HA -0.105 4.063 4.170 -0.004 0.000 0.242 337 I C 2.363 178.682 176.117 0.337 0.000 1.087 337 I CA 1.573 63.030 61.300 0.261 0.000 1.393 337 I CB -0.783 37.364 38.000 0.245 0.000 1.093 337 I HN 0.288 nan 8.210 nan 0.000 0.421 338 M N 0.153 119.909 119.600 0.260 0.000 2.267 338 M HA -0.204 4.273 4.480 -0.004 0.000 0.263 338 M C 1.723 178.080 176.300 0.095 0.000 1.063 338 M CA 1.526 56.962 55.300 0.228 0.000 1.090 338 M CB -0.475 32.204 32.600 0.132 0.000 1.392 338 M HN 0.202 nan 8.290 nan 0.000 0.422 339 E N -0.211 120.007 120.200 0.031 0.000 2.472 339 E HA -0.073 4.275 4.350 -0.004 0.000 0.200 339 E C 1.833 178.365 176.600 -0.114 0.000 1.046 339 E CA 0.607 56.994 56.400 -0.023 0.000 0.871 339 E CB -0.090 29.633 29.700 0.038 0.000 0.806 339 E HN 0.608 nan 8.360 nan 0.000 0.533 340 G N -0.131 108.457 108.800 -0.353 0.000 2.986 340 G HA2 0.143 4.101 3.960 -0.004 0.000 0.213 340 G HA3 0.143 4.101 3.960 -0.004 0.000 0.213 340 G C 0.129 174.366 174.900 -1.104 0.000 1.156 340 G CA -0.137 44.469 45.100 -0.823 0.000 0.763 340 G HN -0.005 nan 8.290 nan 0.000 0.547 341 F N -2.123 117.861 119.950 0.056 0.000 2.650 341 F HA 0.515 5.039 4.527 -0.003 0.000 0.320 341 F C -1.029 174.834 175.800 0.106 0.000 1.091 341 F CA -1.816 56.234 58.000 0.084 0.000 0.962 341 F CB 1.379 40.475 39.000 0.160 0.000 1.363 341 F HN -0.114 nan 8.300 nan 0.000 0.482 342 Y N 1.959 122.346 120.300 0.144 0.000 2.341 342 Y HA 0.672 5.220 4.550 -0.003 0.000 0.340 342 Y C -1.106 174.690 175.900 -0.174 0.000 0.997 342 Y CA -1.565 56.532 58.100 -0.005 0.000 1.149 342 Y CB 0.867 39.336 38.460 0.016 0.000 1.171 342 Y HN 0.317 nan 8.280 nan 0.000 0.494 343 V N 7.474 127.100 119.914 -0.479 0.000 2.384 343 V HA 0.345 4.463 4.120 -0.004 0.000 0.287 343 V C -0.607 174.908 176.094 -0.965 0.000 1.020 343 V CA -1.013 60.781 62.300 -0.843 0.000 0.850 343 V CB 1.321 32.692 31.823 -0.754 0.000 0.987 343 V HN 0.567 nan 8.190 nan 0.000 0.436 344 V N 5.744 125.029 119.914 -1.048 0.000 2.333 344 V HA 0.371 4.489 4.120 -0.004 0.000 0.274 344 V C -0.285 175.317 176.094 -0.819 0.000 1.028 344 V CA -0.243 61.576 62.300 -0.800 0.000 0.851 344 V CB 0.721 32.200 31.823 -0.573 0.000 1.000 344 V HN 0.712 nan 8.190 nan 0.000 0.456 345 F N 2.861 122.303 119.950 -0.848 0.000 2.499 345 F HA 0.247 4.772 4.527 -0.004 0.000 0.353 345 F C 0.958 176.393 175.800 -0.608 0.000 1.196 345 F CA -0.373 57.061 58.000 -0.944 0.000 1.244 345 F CB 0.287 38.169 39.000 -1.863 0.000 1.577 345 F HN 0.431 nan 8.300 nan 0.000 0.614 346 D N 2.736 123.011 120.400 -0.209 0.000 2.551 346 D HA 0.064 4.702 4.640 -0.004 0.000 0.223 346 D C 1.439 177.758 176.300 0.032 0.000 1.144 346 D CA 0.165 54.123 54.000 -0.070 0.000 1.025 346 D CB 0.220 40.990 40.800 -0.050 0.000 1.085 346 D HN 0.436 nan 8.370 nan 0.000 0.506 347 R N 1.528 122.084 120.500 0.094 0.000 2.096 347 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 347 R C 2.124 178.539 176.300 0.191 0.000 1.127 347 R CA 1.373 57.621 56.100 0.246 0.000 0.968 347 R CB -0.025 30.468 30.300 0.322 0.000 0.861 347 R HN 0.343 nan 8.270 nan 0.000 0.440 348 A N 1.075 123.975 122.820 0.134 0.000 1.978 348 A HA -0.143 4.175 4.320 -0.004 0.000 0.220 348 A C 1.697 179.312 177.584 0.052 0.000 1.170 348 A CA 1.263 53.356 52.037 0.094 0.000 0.636 348 A CB -0.160 18.883 19.000 0.072 0.000 0.810 348 A HN 0.214 nan 8.150 nan 0.000 0.448 349 R N -1.555 118.958 120.500 0.021 0.000 2.546 349 R HA 0.202 4.540 4.340 -0.004 0.000 0.320 349 R C -0.047 176.258 176.300 0.008 0.000 1.021 349 R CA 0.099 56.188 56.100 -0.018 0.000 1.088 349 R CB 0.074 30.313 30.300 -0.102 0.000 1.278 349 R HN 0.468 nan 8.270 nan 0.000 0.557 350 K N 2.163 122.604 120.400 0.068 0.000 3.311 350 K HA -0.241 4.077 4.320 -0.004 0.000 0.270 350 K C -1.093 175.570 176.600 0.104 0.000 0.927 350 K CA 0.877 57.229 56.287 0.107 0.000 0.706 350 K CB -0.651 31.893 32.500 0.074 0.000 1.418 350 K HN 0.445 nan 8.250 nan 0.000 0.459 351 R N -0.062 120.494 120.500 0.094 0.000 2.680 351 R HA 0.577 4.915 4.340 -0.004 0.000 0.269 351 R C -0.874 175.484 176.300 0.098 0.000 1.026 351 R CA -1.147 55.022 56.100 0.116 0.000 0.889 351 R CB 1.104 31.442 30.300 0.065 0.000 1.241 351 R HN 0.069 nan 8.270 nan 0.000 0.463 352 I N 1.504 122.129 120.570 0.092 0.000 2.378 352 I HA 0.458 4.626 4.170 -0.004 0.000 0.291 352 I C 0.200 176.198 176.117 -0.198 0.000 0.992 352 I CA -0.901 60.271 61.300 -0.214 0.000 1.154 352 I CB 2.184 39.979 38.000 -0.342 0.000 1.315 352 I HN 0.879 nan 8.210 nan 0.000 0.448 353 G N 5.320 113.764 108.800 -0.593 0.000 2.389 353 G HA2 0.713 4.671 3.960 -0.004 0.000 0.328 353 G HA3 0.713 4.671 3.960 -0.004 0.000 0.328 353 G C -1.303 173.041 174.900 -0.926 0.000 1.133 353 G CA -0.230 44.257 45.100 -1.023 0.000 0.891 353 G HN 0.339 nan 8.290 nan 0.000 0.485 354 F N 0.321 119.909 119.950 -0.604 0.000 2.540 354 F HA 0.738 5.263 4.527 -0.004 0.000 0.317 354 F C 0.364 175.988 175.800 -0.293 0.000 1.104 354 F CA -0.558 57.203 58.000 -0.399 0.000 0.913 354 F CB 2.804 41.595 39.000 -0.349 0.000 1.170 354 F HN 0.722 nan 8.300 nan 0.000 0.450 355 A N 1.523 124.375 122.820 0.054 0.000 2.574 355 A HA 0.706 5.024 4.320 -0.004 0.000 0.297 355 A C -1.435 176.362 177.584 0.354 0.000 1.062 355 A CA -0.833 51.288 52.037 0.141 0.000 0.686 355 A CB 1.090 20.043 19.000 -0.078 0.000 1.285 355 A HN 0.466 nan 8.150 nan 0.000 0.403 356 V N 1.876 121.987 119.914 0.328 0.000 2.557 356 V HA 0.186 4.304 4.120 -0.004 0.000 0.301 356 V C 1.243 177.463 176.094 0.210 0.000 1.026 356 V CA 0.641 63.071 62.300 0.217 0.000 1.137 356 V CB 1.005 32.883 31.823 0.092 0.000 0.917 356 V HN 0.945 nan 8.190 nan 0.000 0.484 357 S N 4.245 120.017 115.700 0.121 0.000 2.548 357 S HA 0.387 4.855 4.470 -0.004 0.000 0.277 357 S C 1.262 175.991 174.600 0.215 0.000 1.315 357 S CA -0.155 58.151 58.200 0.177 0.000 1.050 357 S CB 1.278 64.552 63.200 0.122 0.000 0.918 357 S HN 0.993 nan 8.310 nan 0.000 0.497 358 A N 3.188 126.077 122.820 0.115 0.000 2.168 358 A HA 0.006 4.324 4.320 -0.004 0.000 0.215 358 A C 1.822 179.436 177.584 0.051 0.000 1.152 358 A CA 1.096 53.173 52.037 0.066 0.000 0.716 358 A CB -1.052 17.939 19.000 -0.014 0.000 0.794 358 A HN 1.236 nan 8.150 nan 0.000 0.465 359 c N -1.040 117.596 118.600 0.060 0.000 3.125 359 c HA 0.351 4.919 4.570 -0.004 0.000 0.284 359 c C 0.843 174.948 174.090 0.024 0.000 1.386 359 c CA -0.285 56.055 56.329 0.019 0.000 1.763 359 c CB -1.838 40.676 42.510 0.006 0.000 2.377 359 c HN 0.666 nan 8.230 nan 0.000 0.620 360 H N 0.829 119.897 119.070 -0.005 0.000 2.732 360 H HA 0.463 5.017 4.556 -0.004 0.000 0.351 360 H C -0.696 174.667 175.328 0.058 0.000 1.090 360 H CA 0.029 56.058 56.048 -0.032 0.000 1.431 360 H CB 0.829 30.513 29.762 -0.130 0.000 1.447 360 H HN 0.167 nan 8.280 nan 0.000 0.582 361 V N 6.555 126.406 119.914 -0.106 0.000 2.508 361 V HA 0.160 4.278 4.120 -0.004 0.000 0.281 361 V C 0.633 176.602 176.094 -0.209 0.000 1.041 361 V CA 0.110 62.278 62.300 -0.219 0.000 1.016 361 V CB 0.091 31.792 31.823 -0.203 0.000 0.984 361 V HN 1.034 nan 8.190 nan 0.000 0.478 362 H N 2.671 121.497 119.070 -0.406 0.000 2.984 362 H HA 0.676 5.230 4.556 -0.004 0.000 0.277 362 H C -1.416 173.742 175.328 -0.283 0.000 1.502 362 H CA -0.925 54.927 56.048 -0.326 0.000 1.195 362 H CB 1.686 31.308 29.762 -0.233 0.000 1.866 362 H HN 0.630 nan 8.280 nan 0.000 0.594 363 D N -1.579 118.754 120.400 -0.111 0.000 2.727 363 D HA 0.123 4.761 4.640 -0.004 0.000 0.264 363 D C 0.838 177.129 176.300 -0.016 0.000 1.101 363 D CA -0.539 53.397 54.000 -0.106 0.000 1.122 363 D CB 0.955 41.772 40.800 0.028 0.000 1.390 363 D HN 0.707 nan 8.370 nan 0.000 0.606 364 E N -0.832 119.284 120.200 -0.139 0.000 2.478 364 E HA -0.050 4.298 4.350 -0.004 0.000 0.198 364 E C 0.430 176.775 176.600 -0.425 0.000 1.046 364 E CA 0.657 56.867 56.400 -0.316 0.000 0.870 364 E CB -0.414 28.984 29.700 -0.503 0.000 0.818 364 E HN 0.463 nan 8.360 nan 0.000 0.527 365 F N 0.750 120.730 119.950 0.051 0.000 2.553 365 F HA 0.353 4.878 4.527 -0.004 0.000 0.282 365 F C 1.266 177.101 175.800 0.058 0.000 1.089 365 F CA -0.182 57.849 58.000 0.053 0.000 1.411 365 F CB 0.485 39.518 39.000 0.054 0.000 1.125 365 F HN -0.232 nan 8.300 nan 0.000 0.610 366 R N -0.757 119.891 120.500 0.247 0.000 2.795 366 R HA 0.607 4.945 4.340 -0.004 0.000 0.275 366 R C -0.937 175.443 176.300 0.134 0.000 0.981 366 R CA -0.597 55.602 56.100 0.164 0.000 0.917 366 R CB 2.196 32.589 30.300 0.154 0.000 1.202 366 R HN -0.152 nan 8.270 nan 0.000 0.469 367 T N -0.180 114.424 114.554 0.083 0.000 2.896 367 T HA 0.642 4.990 4.350 -0.004 0.000 0.297 367 T C -0.835 173.881 174.700 0.026 0.000 1.108 367 T CA -0.429 61.707 62.100 0.061 0.000 1.004 367 T CB 1.584 70.410 68.868 -0.069 0.000 1.159 367 T HN 0.669 nan 8.240 nan 0.000 0.499 368 A N 1.666 124.433 122.820 -0.088 0.000 2.386 368 A HA 0.802 5.120 4.320 -0.004 0.000 0.246 368 A C 0.366 177.865 177.584 -0.141 0.000 1.089 368 A CA 0.159 52.036 52.037 -0.268 0.000 0.790 368 A CB -0.295 18.231 19.000 -0.789 0.000 1.042 368 A HN 1.517 nan 8.150 nan 0.000 0.497 369 A N -0.371 122.477 122.820 0.047 0.000 2.606 369 A HA 0.650 4.968 4.320 -0.004 0.000 0.293 369 A C -1.372 176.301 177.584 0.148 0.000 1.082 369 A CA -0.388 51.701 52.037 0.087 0.000 0.685 369 A CB 1.381 20.404 19.000 0.039 0.000 1.284 369 A HN 1.447 nan 8.150 nan 0.000 0.408 370 V N 1.664 121.632 119.914 0.089 0.000 2.488 370 V HA 0.504 4.622 4.120 -0.004 0.000 0.293 370 V C -0.616 175.423 176.094 -0.092 0.000 1.027 370 V CA -0.296 62.001 62.300 -0.004 0.000 0.862 370 V CB 1.190 33.067 31.823 0.091 0.000 1.008 370 V HN 0.950 nan 8.190 nan 0.000 0.428 371 E N 2.410 122.470 120.200 -0.232 0.000 2.369 371 E HA 0.897 5.244 4.350 -0.004 0.000 0.270 371 E C -0.030 176.230 176.600 -0.566 0.000 0.909 371 E CA -0.787 55.448 56.400 -0.275 0.000 0.775 371 E CB 3.019 32.707 29.700 -0.021 0.000 1.270 371 E HN 0.861 nan 8.360 nan 0.000 0.445 372 G N 1.143 109.460 108.800 -0.805 0.000 2.349 372 G HA2 0.399 4.357 3.960 -0.004 0.000 0.294 372 G HA3 0.399 4.357 3.960 -0.004 0.000 0.294 372 G C -2.963 171.565 174.900 -0.620 0.000 1.380 372 G CA -0.749 43.683 45.100 -1.113 0.000 0.811 372 G HN 0.392 nan 8.290 nan 0.000 0.519 373 P HA 0.800 nan 4.420 nan 0.000 0.283 373 P C -1.473 175.441 177.300 -0.643 0.000 1.278 373 P CA -0.548 62.331 63.100 -0.368 0.000 0.834 373 P CB 1.610 33.358 31.700 0.080 0.000 1.150 374 F N -1.601 118.369 119.950 0.033 0.000 2.620 374 F HA 0.382 4.906 4.527 -0.004 0.000 0.320 374 F C -0.079 175.765 175.800 0.072 0.000 1.069 374 F CA -1.065 56.977 58.000 0.071 0.000 0.953 374 F CB 1.932 41.025 39.000 0.156 0.000 1.322 374 F HN -0.099 nan 8.300 nan 0.000 0.479 375 V N 1.387 121.448 119.914 0.245 0.000 2.350 375 V HA 0.507 4.624 4.120 -0.004 0.000 0.276 375 V C -0.593 175.567 176.094 0.109 0.000 1.028 375 V CA -0.281 62.104 62.300 0.142 0.000 0.860 375 V CB 1.134 33.015 31.823 0.096 0.000 0.990 375 V HN 0.792 nan 8.190 nan 0.000 0.453 376 T N 6.477 121.083 114.554 0.087 0.000 2.937 376 T HA 0.593 4.941 4.350 -0.004 0.000 0.297 376 T C -0.418 174.304 174.700 0.037 0.000 0.991 376 T CA -0.439 61.685 62.100 0.039 0.000 0.990 376 T CB 1.182 70.068 68.868 0.029 0.000 0.991 376 T HN 0.306 nan 8.240 nan 0.000 0.440 377 L N 2.015 123.250 121.223 0.020 0.000 2.387 377 L HA 0.487 4.824 4.340 -0.004 0.000 0.266 377 L C 0.235 177.113 176.870 0.015 0.000 1.059 377 L CA -0.851 54.001 54.840 0.020 0.000 0.801 377 L CB 0.458 42.526 42.059 0.014 0.000 1.223 377 L HN 0.632 nan 8.230 nan 0.000 0.456 378 D N 0.555 120.965 120.400 0.017 0.000 2.811 378 D HA -0.225 4.413 4.640 -0.004 0.000 0.231 378 D C 1.127 177.439 176.300 0.020 0.000 1.157 378 D CA 0.897 54.905 54.000 0.014 0.000 0.716 378 D CB -0.698 40.105 40.800 0.004 0.000 1.077 378 D HN 0.583 nan 8.370 nan 0.000 0.428 379 M N -0.648 118.970 119.600 0.030 0.000 2.279 379 M HA -0.168 4.310 4.480 -0.004 0.000 0.264 379 M C 2.023 178.349 176.300 0.044 0.000 1.062 379 M CA 1.306 56.630 55.300 0.039 0.000 1.099 379 M CB -0.076 32.553 32.600 0.049 0.000 1.394 379 M HN -0.086 nan 8.290 nan 0.000 0.426 380 E N 0.929 121.153 120.200 0.040 0.000 2.153 380 E HA -0.168 4.180 4.350 -0.004 0.000 0.194 380 E C 1.256 177.878 176.600 0.035 0.000 0.988 380 E CA 1.115 57.538 56.400 0.039 0.000 0.811 380 E CB -0.092 29.626 29.700 0.031 0.000 0.746 380 E HN 0.394 nan 8.360 nan 0.000 0.466 381 D N -1.106 119.310 120.400 0.027 0.000 2.347 381 D HA -0.073 4.565 4.640 -0.004 0.000 0.215 381 D C 1.383 177.703 176.300 0.035 0.000 0.976 381 D CA 0.381 54.394 54.000 0.022 0.000 0.884 381 D CB -0.168 40.638 40.800 0.009 0.000 0.915 381 D HN 0.292 nan 8.370 nan 0.000 0.526 382 c N 1.003 119.631 118.600 0.046 0.000 2.432 382 c HA 0.111 4.679 4.570 -0.004 0.000 0.280 382 c C 1.726 175.879 174.090 0.105 0.000 1.353 382 c CA -0.127 56.240 56.329 0.063 0.000 1.766 382 c CB -1.064 41.490 42.510 0.073 0.000 1.924 382 c HN 0.229 nan 8.230 nan 0.000 0.509 383 G N -1.053 107.812 108.800 0.107 0.000 2.483 383 G HA2 0.349 4.307 3.960 -0.004 0.000 0.248 383 G HA3 0.349 4.307 3.960 -0.004 0.000 0.248 383 G C -0.807 174.197 174.900 0.173 0.000 1.248 383 G CA -0.026 45.162 45.100 0.146 0.000 0.838 383 G HN 0.440 nan 8.290 nan 0.000 0.566 384 Y N 2.471 122.835 120.300 0.106 0.000 2.304 384 Y HA 0.344 4.893 4.550 -0.002 0.000 0.328 384 Y C 0.325 176.272 175.900 0.079 0.000 1.123 384 Y CA -0.727 57.441 58.100 0.113 0.000 1.218 384 Y CB 0.686 39.234 38.460 0.146 0.000 1.207 384 Y HN 0.488 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.285 118.700 -0.692 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 385 N CA 0.000 52.729 53.050 -0.535 0.000 0.885 385 N CB 0.000 38.324 38.487 -0.272 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667