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 2f3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY 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 0.000 176.660 176.600 0.101 0.000 1.382 1 E CA 0.000 56.448 56.400 0.080 0.000 0.976 1 E CB 0.000 29.749 29.700 0.082 0.000 0.812 2 M N 0.917 120.568 119.600 0.084 0.000 2.367 2 M HA 0.174 4.597 4.480 -0.094 0.000 0.256 2 M C 0.536 176.870 176.300 0.058 0.000 1.091 2 M CA 0.224 55.578 55.300 0.089 0.000 1.049 2 M CB 1.199 33.857 32.600 0.097 0.000 1.406 2 M HN -0.183 nan 8.290 nan 0.000 0.498 3 V N 2.715 122.653 119.914 0.040 0.000 2.673 3 V HA -0.096 3.967 4.120 -0.094 0.000 0.303 3 V C 0.414 176.503 176.094 -0.009 0.000 1.046 3 V CA 0.712 63.022 62.300 0.017 0.000 1.126 3 V CB 0.237 32.064 31.823 0.006 0.000 0.934 3 V HN 0.532 nan 8.190 nan 0.000 0.487 4 D N 2.482 122.872 120.400 -0.015 0.000 3.041 4 D HA -0.166 4.417 4.640 -0.094 0.000 0.220 4 D C 0.947 177.202 176.300 -0.075 0.000 1.157 4 D CA 1.247 55.222 54.000 -0.041 0.000 0.876 4 D CB -1.002 39.767 40.800 -0.051 0.000 1.107 4 D HN 0.942 nan 8.370 nan 0.000 0.422 5 N N 0.350 119.021 118.700 -0.047 0.000 2.383 5 N HA -0.030 4.654 4.740 -0.094 0.000 0.192 5 N C 0.272 175.753 175.510 -0.048 0.000 1.141 5 N CA 0.206 53.224 53.050 -0.054 0.000 0.851 5 N CB 0.073 38.586 38.487 0.043 0.000 0.976 5 N HN 0.345 nan 8.380 nan 0.000 0.465 6 L N 0.332 121.517 121.223 -0.063 0.000 2.346 6 L HA 0.528 4.812 4.340 -0.094 0.000 0.276 6 L C 0.035 176.805 176.870 -0.166 0.000 1.006 6 L CA -0.865 53.918 54.840 -0.095 0.000 0.817 6 L CB 1.712 43.760 42.059 -0.018 0.000 1.272 6 L HN -0.105 nan 8.230 nan 0.000 0.421 7 R N 0.906 121.133 120.500 -0.455 0.000 2.873 7 R HA 0.889 5.173 4.340 -0.094 0.000 0.264 7 R C -0.589 175.280 176.300 -0.718 0.000 1.026 7 R CA -0.642 55.127 56.100 -0.552 0.000 1.002 7 R CB 2.202 32.134 30.300 -0.614 0.000 1.174 7 R HN 0.812 nan 8.270 nan 0.000 0.488 8 G N 1.349 109.918 108.800 -0.384 0.000 2.249 8 G HA2 0.031 3.934 3.960 -0.094 0.000 0.252 8 G HA3 0.031 3.934 3.960 -0.094 0.000 0.252 8 G C -0.981 173.685 174.900 -0.390 0.000 1.697 8 G CA -0.972 43.932 45.100 -0.327 0.000 0.916 8 G HN 0.415 nan 8.290 nan 0.000 0.725 9 K N 0.395 120.673 120.400 -0.204 0.000 3.015 9 K HA 0.629 4.892 4.320 -0.094 0.000 0.340 9 K C 0.683 177.175 176.600 -0.180 0.000 1.002 9 K CA -0.293 55.909 56.287 -0.141 0.000 1.190 9 K CB 0.002 32.471 32.500 -0.051 0.000 1.241 9 K HN 0.515 nan 8.250 nan 0.000 0.507 10 S N -0.289 115.364 115.700 -0.078 0.000 2.422 10 S HA 0.383 4.797 4.470 -0.094 0.000 0.298 10 S C 0.582 175.168 174.600 -0.023 0.000 1.118 10 S CA 0.229 58.407 58.200 -0.036 0.000 1.083 10 S CB -0.115 63.090 63.200 0.010 0.000 0.971 10 S HN 0.798 nan 8.310 nan 0.000 0.478 11 G N 3.859 112.651 108.800 -0.013 0.000 2.203 11 G HA2 -0.273 3.630 3.960 -0.094 0.000 0.263 11 G HA3 -0.273 3.630 3.960 -0.094 0.000 0.263 11 G C 0.484 175.393 174.900 0.016 0.000 1.012 11 G CA 0.919 46.027 45.100 0.013 0.000 0.749 11 G HN 0.681 nan 8.290 nan 0.000 0.512 12 Q N -0.653 119.145 119.800 -0.004 0.000 2.317 12 Q HA 0.492 4.776 4.340 -0.094 0.000 0.220 12 Q C 1.212 177.318 176.000 0.176 0.000 0.873 12 Q CA 1.759 57.605 55.803 0.072 0.000 0.936 12 Q CB 0.660 29.426 28.738 0.046 0.000 1.105 12 Q HN 2.005 nan 8.270 nan 0.000 0.520 13 G N -0.390 108.414 108.800 0.007 0.000 2.712 13 G HA2 -0.206 3.698 3.960 -0.094 0.000 0.686 13 G HA3 -0.206 3.698 3.960 -0.094 0.000 0.686 13 G C -1.349 173.478 174.900 -0.121 0.000 1.181 13 G CA -0.767 44.312 45.100 -0.035 0.000 0.762 13 G HN 0.081 nan 8.290 nan 0.000 0.641 14 Y N 0.451 120.724 120.300 -0.046 0.000 2.323 14 Y HA 0.674 5.168 4.550 -0.094 0.000 0.331 14 Y C 0.781 176.640 175.900 -0.068 0.000 1.092 14 Y CA -0.024 58.032 58.100 -0.073 0.000 1.150 14 Y CB 1.614 40.018 38.460 -0.092 0.000 1.200 14 Y HN 0.800 nan 8.280 nan 0.000 0.472 15 Y N 0.160 120.488 120.300 0.047 0.000 2.553 15 Y HA 0.814 5.312 4.550 -0.086 0.000 0.347 15 Y C -1.716 174.201 175.900 0.029 0.000 1.019 15 Y CA -1.648 56.443 58.100 -0.014 0.000 1.032 15 Y CB 0.942 39.420 38.460 0.031 0.000 1.284 15 Y HN 0.444 nan 8.280 nan 0.000 0.466 16 V N 1.613 121.635 119.914 0.181 0.000 2.960 16 V HA 0.449 4.512 4.120 -0.094 0.000 0.315 16 V C -0.904 175.299 176.094 0.183 0.000 1.087 16 V CA -0.868 61.500 62.300 0.112 0.000 0.982 16 V CB 1.906 33.739 31.823 0.016 0.000 1.039 16 V HN 0.988 nan 8.190 nan 0.000 0.437 17 E N 4.684 124.988 120.200 0.174 0.000 2.259 17 E HA 0.544 4.837 4.350 -0.094 0.000 0.281 17 E C -0.969 175.680 176.600 0.082 0.000 1.027 17 E CA -0.382 56.116 56.400 0.164 0.000 0.838 17 E CB 1.081 30.903 29.700 0.204 0.000 1.066 17 E HN 0.684 nan 8.360 nan 0.000 0.401 18 M N 1.970 121.604 119.600 0.058 0.000 2.631 18 M HA 0.338 4.762 4.480 -0.094 0.000 0.288 18 M C -0.698 175.621 176.300 0.032 0.000 1.260 18 M CA -0.963 54.345 55.300 0.013 0.000 0.842 18 M CB 2.518 35.096 32.600 -0.037 0.000 1.743 18 M HN 0.538 nan 8.290 nan 0.000 0.461 19 T N -0.316 114.253 114.554 0.025 0.000 2.863 19 T HA 0.819 5.112 4.350 -0.094 0.000 0.285 19 T C -0.641 174.084 174.700 0.041 0.000 1.009 19 T CA -0.796 61.324 62.100 0.033 0.000 0.989 19 T CB 1.467 70.353 68.868 0.030 0.000 1.004 19 T HN 0.669 nan 8.240 nan 0.000 0.455 20 V N -0.921 119.007 119.914 0.024 0.000 2.823 20 V HA 1.011 5.075 4.120 -0.094 0.000 0.312 20 V C 0.480 176.626 176.094 0.087 0.000 1.072 20 V CA 0.021 62.326 62.300 0.008 0.000 0.937 20 V CB 0.662 32.352 31.823 -0.223 0.000 1.013 20 V HN 1.990 nan 8.190 nan 0.000 0.430 21 G N 2.664 111.548 108.800 0.140 0.000 2.756 21 G HA2 0.139 4.043 3.960 -0.094 0.000 0.678 21 G HA3 0.139 4.043 3.960 -0.094 0.000 0.678 21 G C -0.451 174.528 174.900 0.131 0.000 1.349 21 G CA -0.308 44.911 45.100 0.198 0.000 0.847 21 G HN 1.806 nan 8.290 nan 0.000 0.548 22 S N 2.382 118.155 115.700 0.122 0.000 2.647 22 S HA 0.724 5.138 4.470 -0.094 0.000 0.300 22 S C -2.235 172.407 174.600 0.070 0.000 1.129 22 S CA -0.705 57.545 58.200 0.083 0.000 1.029 22 S CB 2.722 65.967 63.200 0.074 0.000 1.007 22 S HN 0.811 nan 8.310 nan 0.000 0.484 23 P HA 0.303 nan 4.420 nan 0.000 0.272 23 P C -2.908 174.426 177.300 0.056 0.000 1.230 23 P CA -1.702 61.426 63.100 0.047 0.000 0.788 23 P CB -0.793 30.926 31.700 0.031 0.000 0.949 24 P HA 0.077 nan 4.420 nan 0.000 0.261 24 P C -0.482 176.849 177.300 0.050 0.000 1.183 24 P CA 0.689 63.821 63.100 0.052 0.000 0.761 24 P CB 0.112 31.834 31.700 0.037 0.000 0.785 25 Q N 1.535 121.375 119.800 0.066 0.000 2.307 25 Q HA 0.327 4.610 4.340 -0.094 0.000 0.262 25 Q C -0.274 175.753 176.000 0.045 0.000 0.961 25 Q CA -0.474 55.365 55.803 0.059 0.000 0.882 25 Q CB 1.136 29.937 28.738 0.106 0.000 1.264 25 Q HN 0.337 nan 8.270 nan 0.000 0.446 26 T N 3.869 118.444 114.554 0.034 0.000 2.780 26 T HA 0.486 4.779 4.350 -0.094 0.000 0.294 26 T C -0.281 174.443 174.700 0.039 0.000 0.949 26 T CA -0.179 61.943 62.100 0.038 0.000 1.074 26 T CB 0.214 69.105 68.868 0.038 0.000 0.910 26 T HN 0.320 nan 8.240 nan 0.000 0.501 27 L N 3.347 124.599 121.223 0.050 0.000 2.409 27 L HA 0.494 4.778 4.340 -0.094 0.000 0.262 27 L C -0.375 176.542 176.870 0.079 0.000 0.992 27 L CA -1.289 53.583 54.840 0.053 0.000 0.817 27 L CB 2.054 44.143 42.059 0.050 0.000 1.350 27 L HN 0.428 nan 8.230 nan 0.000 0.411 28 N N 2.964 121.704 118.700 0.066 0.000 2.444 28 N HA 0.451 5.134 4.740 -0.094 0.000 0.271 28 N C -0.906 174.690 175.510 0.144 0.000 1.069 28 N CA -0.266 52.842 53.050 0.098 0.000 0.965 28 N CB 1.538 39.944 38.487 -0.135 0.000 1.092 28 N HN 0.308 nan 8.380 nan 0.000 0.476 29 I N 2.652 123.327 120.570 0.174 0.000 2.406 29 I HA 0.225 4.339 4.170 -0.094 0.000 0.290 29 I C 0.177 176.304 176.117 0.017 0.000 0.999 29 I CA -0.960 60.412 61.300 0.120 0.000 1.124 29 I CB 1.370 39.432 38.000 0.104 0.000 1.289 29 I HN 0.273 nan 8.210 nan 0.000 0.441 30 L N 8.385 129.476 121.223 -0.220 0.000 2.499 30 L HA 0.138 4.422 4.340 -0.094 0.000 0.273 30 L C 0.175 176.892 176.870 -0.255 0.000 1.195 30 L CA 0.170 54.727 54.840 -0.472 0.000 0.882 30 L CB 0.755 42.141 42.059 -1.121 0.000 1.133 30 L HN 0.439 nan 8.230 nan 0.000 0.483 31 V N 1.959 121.762 119.914 -0.185 0.000 2.406 31 V HA 0.526 4.590 4.120 -0.094 0.000 0.272 31 V C -0.554 175.437 176.094 -0.172 0.000 1.043 31 V CA -0.527 61.666 62.300 -0.178 0.000 0.915 31 V CB 1.171 32.893 31.823 -0.167 0.000 0.988 31 V HN 0.857 nan 8.190 nan 0.000 0.466 32 D N 3.632 123.934 120.400 -0.164 0.000 2.473 32 D HA 0.358 4.942 4.640 -0.094 0.000 0.253 32 D C 1.035 177.292 176.300 -0.072 0.000 1.233 32 D CA 0.232 54.168 54.000 -0.106 0.000 0.908 32 D CB 2.033 42.780 40.800 -0.088 0.000 1.170 32 D HN 0.804 nan 8.370 nan 0.000 0.558 33 T N -0.105 114.412 114.554 -0.061 0.000 3.148 33 T HA 0.146 4.440 4.350 -0.094 0.000 0.253 33 T C 1.564 176.389 174.700 0.209 0.000 1.134 33 T CA 0.297 62.416 62.100 0.032 0.000 1.051 33 T CB 0.204 68.988 68.868 -0.140 0.000 0.959 33 T HN 0.307 nan 8.240 nan 0.000 0.525 34 G N 0.925 109.818 108.800 0.156 0.000 3.141 34 G HA2 0.428 4.332 3.960 -0.094 0.000 0.218 34 G HA3 0.428 4.332 3.960 -0.094 0.000 0.218 34 G C 0.324 175.347 174.900 0.204 0.000 1.170 34 G CA 0.145 45.386 45.100 0.236 0.000 0.769 34 G HN 0.801 nan 8.290 nan 0.000 0.546 35 S N -2.196 113.574 115.700 0.118 0.000 2.672 35 S HA 0.618 5.031 4.470 -0.094 0.000 0.271 35 S C -0.180 174.453 174.600 0.055 0.000 1.171 35 S CA -0.244 58.010 58.200 0.090 0.000 0.817 35 S CB 1.634 65.011 63.200 0.296 0.000 1.150 35 S HN -0.051 nan 8.310 nan 0.000 0.478 36 S N 0.166 115.902 115.700 0.060 0.000 2.937 36 S HA 0.393 4.807 4.470 -0.094 0.000 0.252 36 S C -0.639 174.046 174.600 0.141 0.000 1.022 36 S CA -0.461 57.780 58.200 0.068 0.000 1.079 36 S CB -0.397 62.815 63.200 0.021 0.000 1.035 36 S HN 0.667 nan 8.310 nan 0.000 0.594 37 N N 1.274 120.097 118.700 0.204 0.000 2.400 37 N HA 0.454 5.138 4.740 -0.094 0.000 0.288 37 N C -1.304 174.421 175.510 0.357 0.000 1.024 37 N CA -0.430 52.791 53.050 0.285 0.000 0.894 37 N CB 1.096 39.790 38.487 0.345 0.000 1.173 37 N HN 0.289 nan 8.380 nan 0.000 0.487 38 F N 2.338 122.372 119.950 0.141 0.000 2.411 38 F HA 0.645 5.117 4.527 -0.092 0.000 0.355 38 F C -0.284 175.528 175.800 0.020 0.000 1.117 38 F CA -0.602 57.434 58.000 0.060 0.000 1.139 38 F CB 0.386 39.417 39.000 0.052 0.000 1.120 38 F HN 0.448 nan 8.300 nan 0.000 0.493 39 A N 5.682 128.348 122.820 -0.256 0.000 2.515 39 A HA 0.728 4.992 4.320 -0.094 0.000 0.298 39 A C -1.525 175.776 177.584 -0.472 0.000 1.059 39 A CA -0.537 51.185 52.037 -0.524 0.000 0.698 39 A CB 1.717 20.223 19.000 -0.822 0.000 1.289 39 A HN 0.975 nan 8.150 nan 0.000 0.404 40 V N -0.549 119.110 119.914 -0.426 0.000 2.841 40 V HA 0.897 4.960 4.120 -0.094 0.000 0.310 40 V C 0.394 176.484 176.094 -0.006 0.000 1.090 40 V CA -0.254 61.949 62.300 -0.162 0.000 0.930 40 V CB 1.181 32.863 31.823 -0.236 0.000 1.014 40 V HN 1.858 nan 8.190 nan 0.000 0.425 41 G N 2.070 110.980 108.800 0.184 0.000 2.225 41 G HA2 0.479 4.382 3.960 -0.094 0.000 0.245 41 G HA3 0.479 4.382 3.960 -0.094 0.000 0.245 41 G C 0.593 175.550 174.900 0.096 0.000 1.249 41 G CA 0.266 45.451 45.100 0.141 0.000 0.919 41 G HN 2.012 nan 8.290 nan 0.000 0.486 42 A N 1.552 124.366 122.820 -0.011 0.000 2.609 42 A HA 0.787 5.050 4.320 -0.094 0.000 0.286 42 A C 0.728 178.112 177.584 -0.333 0.000 1.138 42 A CA 0.784 52.810 52.037 -0.018 0.000 0.960 42 A CB 0.178 19.177 19.000 -0.002 0.000 1.208 42 A HN 1.911 nan 8.150 nan 0.000 0.541 43 A N -0.036 122.383 122.820 -0.667 0.000 2.606 43 A HA 0.755 5.018 4.320 -0.094 0.000 0.293 43 A C -3.290 173.708 177.584 -0.977 0.000 1.082 43 A CA -1.421 50.099 52.037 -0.862 0.000 0.685 43 A CB 0.512 19.311 19.000 -0.335 0.000 1.284 43 A HN 0.014 nan 8.150 nan 0.000 0.408 44 P HA 0.248 nan 4.420 nan 0.000 0.266 44 P C -0.743 176.486 177.300 -0.117 0.000 1.193 44 P CA 0.644 63.581 63.100 -0.272 0.000 0.770 44 P CB 0.196 31.851 31.700 -0.075 0.000 0.836 45 H N 1.949 120.929 119.070 -0.150 0.000 3.112 45 H HA 0.170 4.664 4.556 -0.103 0.000 0.347 45 H C -2.240 173.012 175.328 -0.128 0.000 1.188 45 H CA -1.564 54.382 56.048 -0.169 0.000 1.240 45 H CB 1.835 31.446 29.762 -0.252 0.000 1.920 45 H HN 0.135 nan 8.280 nan 0.000 0.535 46 P HA -0.066 nan 4.420 nan 0.000 0.217 46 P C 1.031 178.470 177.300 0.232 0.000 1.148 46 P CA 1.411 64.396 63.100 -0.191 0.000 0.828 46 P CB 0.009 31.425 31.700 -0.474 0.000 0.783 47 F N -2.145 117.941 119.950 0.227 0.000 2.749 47 F HA 0.173 4.639 4.527 -0.102 0.000 0.300 47 F C 0.921 176.583 175.800 -0.230 0.000 1.103 47 F CA -0.580 57.433 58.000 0.021 0.000 1.342 47 F CB 0.314 39.338 39.000 0.040 0.000 1.098 47 F HN -0.232 nan 8.300 nan 0.000 0.586 48 L N 0.340 121.565 121.223 0.003 0.000 2.275 48 L HA 0.228 4.512 4.340 -0.094 0.000 0.288 48 L C 0.727 177.624 176.870 0.045 0.000 1.046 48 L CA -0.280 54.460 54.840 -0.167 0.000 0.805 48 L CB 1.128 43.044 42.059 -0.238 0.000 1.193 48 L HN 0.182 nan 8.230 nan 0.000 0.426 49 H N 2.906 121.940 119.070 -0.060 0.000 2.544 49 H HA 0.111 4.603 4.556 -0.106 0.000 0.269 49 H C 0.176 175.472 175.328 -0.054 0.000 0.970 49 H CA -0.098 55.923 56.048 -0.045 0.000 1.219 49 H CB 0.475 30.200 29.762 -0.062 0.000 1.421 49 H HN 0.530 nan 8.280 nan 0.000 0.555 50 R N -0.375 120.156 120.500 0.052 0.000 2.716 50 R HA 0.356 4.639 4.340 -0.094 0.000 0.271 50 R C -1.953 174.361 176.300 0.022 0.000 1.028 50 R CA -1.019 55.052 56.100 -0.049 0.000 0.883 50 R CB 1.492 31.756 30.300 -0.060 0.000 1.250 50 R HN 0.054 nan 8.270 nan 0.000 0.465 51 Y N -2.106 118.180 120.300 -0.024 0.000 2.725 51 Y HA 0.507 5.045 4.550 -0.020 0.000 0.333 51 Y C -1.785 174.151 175.900 0.060 0.000 1.242 51 Y CA -1.702 56.391 58.100 -0.011 0.000 1.059 51 Y CB 0.565 38.995 38.460 -0.050 0.000 1.306 51 Y HN 0.605 nan 8.280 nan 0.000 0.454 52 Y N 2.670 123.090 120.300 0.200 0.000 2.393 52 Y HA 0.427 4.918 4.550 -0.099 0.000 0.338 52 Y C -0.677 175.292 175.900 0.116 0.000 1.029 52 Y CA -0.928 57.212 58.100 0.068 0.000 1.239 52 Y CB 0.977 39.435 38.460 -0.004 0.000 1.170 52 Y HN 0.661 nan 8.280 nan 0.000 0.515 53 Q N 7.088 126.791 119.800 -0.161 0.000 2.462 53 Q HA 0.298 4.581 4.340 -0.094 0.000 0.247 53 Q C 0.807 176.476 176.000 -0.553 0.000 1.044 53 Q CA -0.464 55.173 55.803 -0.276 0.000 0.803 53 Q CB 1.173 29.828 28.738 -0.138 0.000 1.190 53 Q HN 0.811 nan 8.270 nan 0.000 0.507 54 R N 1.104 121.078 120.500 -0.876 0.000 2.120 54 R HA -0.197 4.087 4.340 -0.094 0.000 0.234 54 R C 2.157 178.164 176.300 -0.489 0.000 1.123 54 R CA 1.459 56.951 56.100 -1.013 0.000 0.975 54 R CB 0.125 29.559 30.300 -1.444 0.000 0.866 54 R HN 0.623 nan 8.270 nan 0.000 0.446 55 Q N 0.909 120.523 119.800 -0.311 0.000 2.226 55 Q HA -0.151 4.132 4.340 -0.094 0.000 0.204 55 Q C 1.663 177.614 176.000 -0.080 0.000 0.975 55 Q CA 1.415 57.134 55.803 -0.140 0.000 0.866 55 Q CB -0.241 28.439 28.738 -0.098 0.000 0.915 55 Q HN 0.427 nan 8.270 nan 0.000 0.440 56 L N 1.163 122.329 121.223 -0.095 0.000 2.599 56 L HA 0.172 4.456 4.340 -0.094 0.000 0.230 56 L C 1.018 177.889 176.870 0.002 0.000 1.141 56 L CA -0.009 54.807 54.840 -0.040 0.000 0.877 56 L CB 0.122 42.155 42.059 -0.044 0.000 1.009 56 L HN 0.028 nan 8.230 nan 0.000 0.447 57 S N -0.537 115.172 115.700 0.014 0.000 2.456 57 S HA 0.205 4.619 4.470 -0.094 0.000 0.316 57 S C 1.151 175.824 174.600 0.122 0.000 1.089 57 S CA -0.487 57.769 58.200 0.094 0.000 1.101 57 S CB 1.426 64.731 63.200 0.176 0.000 0.995 57 S HN 0.289 nan 8.310 nan 0.000 0.468 58 S N 2.987 118.747 115.700 0.100 0.000 2.481 58 S HA -0.076 4.338 4.470 -0.094 0.000 0.231 58 S C 1.385 176.048 174.600 0.105 0.000 0.996 58 S CA 1.064 59.318 58.200 0.090 0.000 0.942 58 S CB -0.681 62.556 63.200 0.062 0.000 0.768 58 S HN 0.844 nan 8.310 nan 0.000 0.520 59 T N -2.321 112.312 114.554 0.131 0.000 3.086 59 T HA 0.219 4.513 4.350 -0.094 0.000 0.250 59 T C 0.291 175.085 174.700 0.156 0.000 1.074 59 T CA -0.549 61.623 62.100 0.120 0.000 0.988 59 T CB -0.669 68.265 68.868 0.109 0.000 0.988 59 T HN 0.417 nan 8.240 nan 0.000 0.530 60 Y N 3.396 123.750 120.300 0.089 0.000 2.610 60 Y HA 0.342 4.842 4.550 -0.084 0.000 0.332 60 Y C 0.140 176.083 175.900 0.072 0.000 1.201 60 Y CA -0.888 57.275 58.100 0.104 0.000 1.465 60 Y CB 0.353 38.863 38.460 0.084 0.000 1.283 60 Y HN 0.062 nan 8.280 nan 0.000 0.563 61 R N 4.813 124.843 120.500 -0.782 0.000 2.502 61 R HA 0.180 4.464 4.340 -0.094 0.000 0.300 61 R C -1.462 174.284 176.300 -0.923 0.000 0.984 61 R CA -1.053 54.636 56.100 -0.685 0.000 0.882 61 R CB 1.311 31.452 30.300 -0.265 0.000 1.180 61 R HN 0.641 nan 8.270 nan 0.000 0.444 62 D N 3.004 122.987 120.400 -0.696 0.000 2.351 62 D HA 0.080 4.663 4.640 -0.094 0.000 0.251 62 D C 0.617 176.848 176.300 -0.115 0.000 1.137 62 D CA -0.038 53.798 54.000 -0.274 0.000 0.879 62 D CB 1.302 42.093 40.800 -0.015 0.000 1.181 62 D HN 0.493 nan 8.370 nan 0.000 0.448 63 L N 3.374 124.579 121.223 -0.029 0.000 2.585 63 L HA 0.197 4.480 4.340 -0.094 0.000 0.226 63 L C 1.145 178.029 176.870 0.023 0.000 1.113 63 L CA -0.110 54.730 54.840 0.000 0.000 0.876 63 L CB -0.004 42.071 42.059 0.026 0.000 1.072 63 L HN 0.471 nan 8.230 nan 0.000 0.468 64 R N 0.511 121.034 120.500 0.038 0.000 3.641 64 R HA -0.184 4.099 4.340 -0.094 0.000 0.286 64 R C -0.455 175.871 176.300 0.045 0.000 1.153 64 R CA 0.807 56.933 56.100 0.043 0.000 0.775 64 R CB -1.627 28.689 30.300 0.028 0.000 1.215 64 R HN 0.327 nan 8.270 nan 0.000 0.474 65 K N -0.768 119.666 120.400 0.057 0.000 2.426 65 K HA 0.507 4.770 4.320 -0.094 0.000 0.251 65 K C 0.366 177.012 176.600 0.076 0.000 0.941 65 K CA -0.186 56.136 56.287 0.057 0.000 0.808 65 K CB 2.102 34.633 32.500 0.052 0.000 1.265 65 K HN 0.139 nan 8.250 nan 0.000 0.432 66 G N 0.360 109.203 108.800 0.071 0.000 2.547 66 G HA2 0.554 4.458 3.960 -0.094 0.000 0.291 66 G HA3 0.554 4.458 3.960 -0.094 0.000 0.291 66 G C -1.179 173.783 174.900 0.104 0.000 1.211 66 G CA -0.402 44.753 45.100 0.091 0.000 0.950 66 G HN 0.358 nan 8.290 nan 0.000 0.504 67 V N -0.354 119.644 119.914 0.140 0.000 3.077 67 V HA 0.678 4.742 4.120 -0.094 0.000 0.299 67 V C -2.143 174.017 176.094 0.111 0.000 1.276 67 V CA -0.918 61.458 62.300 0.127 0.000 0.993 67 V CB 1.933 33.863 31.823 0.177 0.000 1.076 67 V HN 0.914 nan 8.190 nan 0.000 0.434 68 Y N 4.850 125.034 120.300 -0.193 0.000 2.442 68 Y HA 0.834 5.327 4.550 -0.095 0.000 0.344 68 Y C -1.367 174.153 175.900 -0.635 0.000 0.976 68 Y CA -0.723 57.155 58.100 -0.370 0.000 1.040 68 Y CB 2.323 40.646 38.460 -0.228 0.000 1.228 68 Y HN 0.498 nan 8.280 nan 0.000 0.451 69 V N 8.144 127.009 119.914 -1.749 0.000 2.567 69 V HA 0.454 4.517 4.120 -0.094 0.000 0.298 69 V C -2.635 172.394 176.094 -1.775 0.000 1.047 69 V CA -1.489 59.793 62.300 -1.696 0.000 0.880 69 V CB 2.046 32.775 31.823 -1.824 0.000 1.009 69 V HN 0.679 nan 8.190 nan 0.000 0.429 70 P HA 0.555 nan 4.420 nan 0.000 0.298 70 P C -1.680 175.211 177.300 -0.681 0.000 1.314 70 P CA -0.437 62.175 63.100 -0.812 0.000 0.854 70 P CB 1.451 32.898 31.700 -0.422 0.000 1.019 71 Y N -0.444 119.754 120.300 -0.169 0.000 2.631 71 Y HA 0.294 4.786 4.550 -0.095 0.000 0.328 71 Y C 2.367 178.260 175.900 -0.013 0.000 1.118 71 Y CA -0.440 57.629 58.100 -0.052 0.000 1.206 71 Y CB 0.029 38.504 38.460 0.026 0.000 1.337 71 Y HN 0.200 nan 8.280 nan 0.000 0.515 72 T N -0.140 114.528 114.554 0.191 0.000 2.685 72 T HA -0.218 4.076 4.350 -0.094 0.000 0.268 72 T C 0.069 174.831 174.700 0.105 0.000 1.034 72 T CA 1.685 63.846 62.100 0.101 0.000 1.149 72 T CB -0.267 68.642 68.868 0.069 0.000 0.860 72 T HN 0.462 nan 8.240 nan 0.000 0.449 73 Q N -0.875 119.015 119.800 0.151 0.000 2.305 73 Q HA 0.529 4.813 4.340 -0.094 0.000 0.271 73 Q C -0.211 175.930 176.000 0.234 0.000 1.046 73 Q CA -0.428 55.464 55.803 0.148 0.000 0.798 73 Q CB 2.566 31.370 28.738 0.109 0.000 1.286 73 Q HN 0.449 nan 8.270 nan 0.000 0.435 74 G N 2.071 111.008 108.800 0.228 0.000 2.690 74 G HA2 -0.084 3.820 3.960 -0.094 0.000 0.686 74 G HA3 -0.084 3.820 3.960 -0.094 0.000 0.686 74 G C -1.297 173.764 174.900 0.268 0.000 1.277 74 G CA -0.430 44.861 45.100 0.318 0.000 0.799 74 G HN 0.684 nan 8.290 nan 0.000 0.613 75 K N -0.649 119.852 120.400 0.168 0.000 2.625 75 K HA 0.692 4.955 4.320 -0.094 0.000 0.284 75 K C -0.739 175.781 176.600 -0.133 0.000 0.984 75 K CA -0.943 55.238 56.287 -0.177 0.000 0.865 75 K CB 1.585 33.959 32.500 -0.210 0.000 1.468 75 K HN 1.669 nan 8.250 nan 0.000 0.407 76 W N 0.646 121.727 121.300 -0.365 0.000 3.042 76 W HA 0.563 5.172 4.660 -0.085 0.000 0.342 76 W C -1.434 174.998 176.519 -0.144 0.000 1.240 76 W CA -0.767 56.422 57.345 -0.261 0.000 1.166 76 W CB 1.039 30.219 29.460 -0.467 0.000 1.469 76 W HN 0.886 nan 8.180 nan 0.000 0.579 77 E N 1.003 121.464 120.200 0.436 0.000 2.392 77 E HA 0.864 5.157 4.350 -0.094 0.000 0.269 77 E C -0.497 176.378 176.600 0.459 0.000 0.924 77 E CA -0.913 55.734 56.400 0.411 0.000 0.784 77 E CB 2.651 32.515 29.700 0.273 0.000 1.292 77 E HN 0.803 nan 8.360 nan 0.000 0.447 78 G N 0.315 109.336 108.800 0.369 0.000 2.428 78 G HA2 0.257 4.161 3.960 -0.094 0.000 0.305 78 G HA3 0.257 4.161 3.960 -0.094 0.000 0.305 78 G C -1.487 173.526 174.900 0.188 0.000 1.260 78 G CA -0.669 44.571 45.100 0.232 0.000 0.853 78 G HN 0.365 nan 8.290 nan 0.000 0.480 79 E N 0.151 120.436 120.200 0.142 0.000 2.199 79 E HA 0.521 4.815 4.350 -0.094 0.000 0.269 79 E C -0.444 176.249 176.600 0.156 0.000 0.899 79 E CA -0.478 56.004 56.400 0.137 0.000 0.772 79 E CB 2.030 31.802 29.700 0.121 0.000 1.155 79 E HN 0.373 nan 8.360 nan 0.000 0.408 80 L N 1.539 122.851 121.223 0.150 0.000 2.395 80 L HA 0.624 4.908 4.340 -0.094 0.000 0.269 80 L C 0.866 177.829 176.870 0.155 0.000 1.133 80 L CA -0.126 54.803 54.840 0.147 0.000 0.812 80 L CB 1.123 43.254 42.059 0.120 0.000 1.125 80 L HN 0.579 nan 8.230 nan 0.000 0.452 81 G N 0.316 109.216 108.800 0.167 0.000 2.606 81 G HA2 0.590 4.494 3.960 -0.094 0.000 0.300 81 G HA3 0.590 4.494 3.960 -0.094 0.000 0.300 81 G C -1.255 173.713 174.900 0.112 0.000 1.360 81 G CA -0.206 44.963 45.100 0.114 0.000 0.783 81 G HN 0.558 nan 8.290 nan 0.000 0.484 82 T N -1.935 112.638 114.554 0.031 0.000 2.916 82 T HA 0.774 5.067 4.350 -0.094 0.000 0.292 82 T C -1.386 173.395 174.700 0.135 0.000 1.055 82 T CA -0.631 61.523 62.100 0.090 0.000 1.009 82 T CB 2.847 71.742 68.868 0.044 0.000 1.118 82 T HN 0.622 nan 8.240 nan 0.000 0.497 83 D N -0.176 120.330 120.400 0.177 0.000 2.692 83 D HA 0.369 4.953 4.640 -0.094 0.000 0.290 83 D C -0.997 175.398 176.300 0.160 0.000 1.281 83 D CA -0.694 53.427 54.000 0.201 0.000 0.804 83 D CB 1.734 42.718 40.800 0.307 0.000 1.331 83 D HN 0.680 nan 8.370 nan 0.000 0.432 84 L N 0.897 122.205 121.223 0.142 0.000 2.349 84 L HA 0.550 4.834 4.340 -0.094 0.000 0.275 84 L C -0.204 176.745 176.870 0.131 0.000 1.115 84 L CA -0.594 54.317 54.840 0.118 0.000 0.820 84 L CB 1.151 43.265 42.059 0.092 0.000 1.135 84 L HN 0.088 nan 8.230 nan 0.000 0.445 85 V N 1.895 121.897 119.914 0.146 0.000 2.789 85 V HA 0.561 4.624 4.120 -0.094 0.000 0.311 85 V C -0.359 175.813 176.094 0.130 0.000 1.073 85 V CA -0.452 61.944 62.300 0.161 0.000 0.921 85 V CB 2.216 34.200 31.823 0.269 0.000 1.009 85 V HN 0.837 nan 8.190 nan 0.000 0.426 86 S N 3.290 119.038 115.700 0.081 0.000 2.595 86 S HA 0.737 5.151 4.470 -0.094 0.000 0.281 86 S C -0.902 173.711 174.600 0.022 0.000 1.117 86 S CA -0.547 57.688 58.200 0.058 0.000 0.873 86 S CB 1.967 65.187 63.200 0.034 0.000 1.108 86 S HN 0.556 nan 8.310 nan 0.000 0.477 87 I N 2.866 123.450 120.570 0.022 0.000 2.405 87 I HA 0.287 4.401 4.170 -0.094 0.000 0.280 87 I C -1.994 174.109 176.117 -0.023 0.000 1.027 87 I CA -2.236 59.064 61.300 -0.000 0.000 1.161 87 I CB 1.840 39.852 38.000 0.019 0.000 1.300 87 I HN 0.397 nan 8.210 nan 0.000 0.463 88 P HA -0.181 nan 4.420 nan 0.000 0.216 88 P C 0.670 177.761 177.300 -0.348 0.000 1.153 88 P CA 1.553 64.520 63.100 -0.222 0.000 0.858 88 P CB 0.077 31.608 31.700 -0.281 0.000 0.789 89 H N -1.266 117.822 119.070 0.029 0.000 2.591 89 H HA 0.478 4.976 4.556 -0.096 0.000 0.302 89 H C 1.031 176.379 175.328 0.033 0.000 1.163 89 H CA 0.107 56.173 56.048 0.030 0.000 1.049 89 H CB -0.149 29.629 29.762 0.027 0.000 1.543 89 H HN 0.121 nan 8.280 nan 0.000 0.523 90 G N 0.962 109.809 108.800 0.078 0.000 3.243 90 G HA2 0.320 4.223 3.960 -0.094 0.000 0.248 90 G HA3 0.320 4.223 3.960 -0.094 0.000 0.248 90 G C -2.543 172.393 174.900 0.059 0.000 1.267 90 G CA -1.237 43.911 45.100 0.079 0.000 0.906 90 G HN -0.058 nan 8.290 nan 0.000 0.592 91 P HA 0.131 nan 4.420 nan 0.000 0.272 91 P C -0.778 176.538 177.300 0.028 0.000 1.223 91 P CA -0.331 62.795 63.100 0.044 0.000 0.784 91 P CB 0.674 32.398 31.700 0.040 0.000 0.923 92 N N 1.307 120.020 118.700 0.022 0.000 3.050 92 N HA 0.202 4.886 4.740 -0.094 0.000 0.289 92 N C 0.027 175.545 175.510 0.013 0.000 1.209 92 N CA 0.080 53.137 53.050 0.013 0.000 1.154 92 N CB -0.100 38.394 38.487 0.011 0.000 1.444 92 N HN 0.279 nan 8.380 nan 0.000 0.529 93 V N -1.865 118.057 119.914 0.013 0.000 3.181 93 V HA 0.692 4.755 4.120 -0.094 0.000 0.308 93 V C -0.214 175.889 176.094 0.015 0.000 1.214 93 V CA -0.719 61.587 62.300 0.009 0.000 1.053 93 V CB 2.236 34.056 31.823 -0.006 0.000 1.069 93 V HN 0.098 nan 8.190 nan 0.000 0.441 94 T N 1.787 116.348 114.554 0.012 0.000 2.881 94 T HA 0.768 5.062 4.350 -0.094 0.000 0.290 94 T C -0.615 174.091 174.700 0.009 0.000 1.000 94 T CA -0.290 61.825 62.100 0.025 0.000 0.978 94 T CB 1.457 70.343 68.868 0.030 0.000 0.997 94 T HN 1.676 nan 8.240 nan 0.000 0.443 95 V N 1.156 121.082 119.914 0.020 0.000 2.962 95 V HA 0.741 4.805 4.120 -0.094 0.000 0.313 95 V C -0.424 175.691 176.094 0.034 0.000 1.099 95 V CA -1.535 60.755 62.300 -0.016 0.000 0.971 95 V CB 1.964 33.712 31.823 -0.125 0.000 1.028 95 V HN 0.845 nan 8.190 nan 0.000 0.430 96 R N 2.382 122.893 120.500 0.018 0.000 2.216 96 R HA 0.758 5.042 4.340 -0.094 0.000 0.332 96 R C -0.209 176.128 176.300 0.061 0.000 1.056 96 R CA 0.451 56.582 56.100 0.052 0.000 0.901 96 R CB 0.683 31.003 30.300 0.033 0.000 1.039 96 R HN 1.255 nan 8.270 nan 0.000 0.456 97 A N 4.346 127.251 122.820 0.141 0.000 2.413 97 A HA 0.421 4.685 4.320 -0.094 0.000 0.307 97 A C -0.959 176.765 177.584 0.234 0.000 1.087 97 A CA -1.074 51.083 52.037 0.200 0.000 0.750 97 A CB 1.218 20.450 19.000 0.386 0.000 1.296 97 A HN 0.787 nan 8.150 nan 0.000 0.423 98 N N 0.430 119.265 118.700 0.224 0.000 2.454 98 N HA 0.349 5.032 4.740 -0.094 0.000 0.254 98 N C -0.805 174.863 175.510 0.265 0.000 1.228 98 N CA 0.735 53.910 53.050 0.207 0.000 0.900 98 N CB 0.516 39.110 38.487 0.178 0.000 1.089 98 N HN 0.530 nan 8.380 nan 0.000 0.449 99 I N 0.642 121.304 120.570 0.154 0.000 2.571 99 I HA 0.302 4.416 4.170 -0.094 0.000 0.289 99 I C -0.434 175.688 176.117 0.008 0.000 1.115 99 I CA -1.009 60.279 61.300 -0.021 0.000 1.045 99 I CB 1.982 39.906 38.000 -0.128 0.000 1.238 99 I HN 0.363 nan 8.210 nan 0.000 0.424 100 A N 4.817 127.590 122.820 -0.079 0.000 2.269 100 A HA 0.771 5.034 4.320 -0.094 0.000 0.302 100 A C 0.244 177.730 177.584 -0.163 0.000 1.266 100 A CA -0.403 51.609 52.037 -0.042 0.000 0.894 100 A CB 0.541 19.549 19.000 0.013 0.000 1.147 100 A HN 0.810 nan 8.150 nan 0.000 0.537 101 A N 3.999 126.816 122.820 -0.005 0.000 2.350 101 A HA 0.530 4.793 4.320 -0.094 0.000 0.293 101 A C 0.107 177.658 177.584 -0.055 0.000 1.231 101 A CA -0.305 51.738 52.037 0.011 0.000 0.883 101 A CB -0.372 18.673 19.000 0.075 0.000 1.133 101 A HN 0.766 nan 8.150 nan 0.000 0.533 102 I N 3.698 124.184 120.570 -0.141 0.000 2.436 102 I HA 0.060 4.174 4.170 -0.094 0.000 0.289 102 I C 1.549 177.675 176.117 0.016 0.000 1.083 102 I CA 0.243 61.475 61.300 -0.113 0.000 1.372 102 I CB 1.057 38.932 38.000 -0.210 0.000 1.408 102 I HN 0.869 nan 8.210 nan 0.000 0.516 103 T N 1.107 115.701 114.554 0.067 0.000 3.023 103 T HA 0.201 4.494 4.350 -0.094 0.000 0.249 103 T C 0.469 175.224 174.700 0.091 0.000 1.050 103 T CA -0.054 62.075 62.100 0.049 0.000 1.088 103 T CB 0.475 69.369 68.868 0.044 0.000 0.946 103 T HN 0.599 nan 8.240 nan 0.000 0.480 104 E N 0.539 120.831 120.200 0.153 0.000 2.366 104 E HA 0.549 4.843 4.350 -0.094 0.000 0.278 104 E C -1.591 175.148 176.600 0.233 0.000 0.923 104 E CA -0.685 55.820 56.400 0.176 0.000 0.761 104 E CB 2.150 31.930 29.700 0.132 0.000 1.231 104 E HN 0.370 nan 8.360 nan 0.000 0.443 105 S N 2.136 117.985 115.700 0.249 0.000 2.570 105 S HA 0.565 4.979 4.470 -0.094 0.000 0.270 105 S C -1.671 173.073 174.600 0.240 0.000 1.149 105 S CA -1.003 57.346 58.200 0.249 0.000 0.837 105 S CB 1.884 65.227 63.200 0.239 0.000 1.124 105 S HN 0.434 nan 8.310 nan 0.000 0.465 106 D N 0.339 120.871 120.400 0.220 0.000 2.686 106 D HA 0.422 5.006 4.640 -0.094 0.000 0.249 106 D C -0.743 175.692 176.300 0.226 0.000 1.260 106 D CA -0.373 53.747 54.000 0.200 0.000 0.910 106 D CB 0.897 41.788 40.800 0.151 0.000 1.323 106 D HN 0.740 nan 8.370 nan 0.000 0.561 107 K N 1.981 122.521 120.400 0.233 0.000 3.088 107 K HA -0.256 4.007 4.320 -0.094 0.000 0.273 107 K C 0.213 176.974 176.600 0.269 0.000 1.111 107 K CA 0.621 57.046 56.287 0.229 0.000 0.803 107 K CB -1.355 31.254 32.500 0.181 0.000 1.226 107 K HN 0.421 nan 8.250 nan 0.000 0.485 108 F N 0.286 120.282 119.950 0.078 0.000 2.289 108 F HA 0.267 4.735 4.527 -0.099 0.000 0.280 108 F C 0.653 176.426 175.800 -0.044 0.000 1.045 108 F CA 0.038 58.032 58.000 -0.010 0.000 1.236 108 F CB 0.273 39.181 39.000 -0.154 0.000 1.116 108 F HN -0.060 nan 8.300 nan 0.000 0.550 109 F N 2.571 122.480 119.950 -0.067 0.000 2.484 109 F HA 0.221 4.706 4.527 -0.070 0.000 0.360 109 F C 0.153 175.859 175.800 -0.157 0.000 1.101 109 F CA -0.439 57.330 58.000 -0.385 0.000 1.251 109 F CB 0.297 39.055 39.000 -0.403 0.000 1.132 109 F HN -0.226 nan 8.300 nan 0.000 0.570 110 I N 2.613 122.991 120.570 -0.319 0.000 2.377 110 I HA 0.119 4.233 4.170 -0.094 0.000 0.293 110 I C -0.123 175.642 176.117 -0.587 0.000 0.987 110 I CA -0.943 60.167 61.300 -0.315 0.000 1.185 110 I CB 1.247 39.076 38.000 -0.286 0.000 1.341 110 I HN 0.500 nan 8.210 nan 0.000 0.455 111 N N 4.094 122.209 118.700 -0.975 0.000 2.440 111 N HA 0.188 4.872 4.740 -0.094 0.000 0.265 111 N C 1.038 176.190 175.510 -0.598 0.000 1.239 111 N CA 1.391 53.708 53.050 -1.221 0.000 0.909 111 N CB 0.382 38.021 38.487 -1.413 0.000 1.066 111 N HN 0.878 nan 8.380 nan 0.000 0.474 112 G N 2.142 110.643 108.800 -0.497 0.000 2.160 112 G HA2 -0.310 3.594 3.960 -0.094 0.000 0.251 112 G HA3 -0.310 3.594 3.960 -0.094 0.000 0.251 112 G C 0.904 175.615 174.900 -0.316 0.000 1.008 112 G CA 0.792 45.690 45.100 -0.336 0.000 0.724 112 G HN 0.862 nan 8.290 nan 0.000 0.514 113 S N -0.776 114.650 115.700 -0.457 0.000 2.470 113 S HA 0.041 4.455 4.470 -0.094 0.000 0.225 113 S C 1.361 175.734 174.600 -0.377 0.000 1.006 113 S CA 1.278 59.234 58.200 -0.407 0.000 0.934 113 S CB -0.248 62.501 63.200 -0.752 0.000 0.778 113 S HN 1.430 nan 8.310 nan 0.000 0.517 114 N N 0.270 118.672 118.700 -0.497 0.000 2.948 114 N HA -0.123 4.560 4.740 -0.094 0.000 0.239 114 N C -0.497 174.666 175.510 -0.579 0.000 0.954 114 N CA 0.981 53.759 53.050 -0.453 0.000 0.941 114 N CB -1.257 37.065 38.487 -0.275 0.000 1.101 114 N HN 0.858 nan 8.380 nan 0.000 0.579 115 W N 0.217 121.206 121.300 -0.518 0.000 2.627 115 W HA 0.629 5.235 4.660 -0.090 0.000 0.339 115 W C -0.091 176.315 176.519 -0.188 0.000 1.058 115 W CA -0.535 56.561 57.345 -0.415 0.000 1.223 115 W CB 0.509 29.764 29.460 -0.341 0.000 1.389 115 W HN -0.093 nan 8.180 nan 0.000 0.541 116 E N 1.366 121.695 120.200 0.214 0.000 2.630 116 E HA 0.371 4.664 4.350 -0.094 0.000 0.218 116 E C 0.519 177.366 176.600 0.412 0.000 0.977 116 E CA 0.004 56.491 56.400 0.145 0.000 1.038 116 E CB 1.335 31.038 29.700 0.005 0.000 1.051 116 E HN 0.668 nan 8.360 nan 0.000 0.487 117 G N 0.070 109.197 108.800 0.546 0.000 2.548 117 G HA2 0.586 4.490 3.960 -0.094 0.000 0.301 117 G HA3 0.586 4.490 3.960 -0.094 0.000 0.301 117 G C -1.812 173.238 174.900 0.250 0.000 1.349 117 G CA -0.693 44.633 45.100 0.376 0.000 0.792 117 G HN 0.065 nan 8.290 nan 0.000 0.481 118 I N -0.552 120.126 120.570 0.181 0.000 2.722 118 I HA 0.683 4.797 4.170 -0.094 0.000 0.295 118 I C -1.788 174.452 176.117 0.205 0.000 1.161 118 I CA -1.209 60.149 61.300 0.097 0.000 1.032 118 I CB 2.186 40.300 38.000 0.191 0.000 1.244 118 I HN 0.512 nan 8.210 nan 0.000 0.421 119 L N 7.498 128.760 121.223 0.065 0.000 2.324 119 L HA 0.667 4.951 4.340 -0.094 0.000 0.274 119 L C -0.117 176.743 176.870 -0.016 0.000 1.012 119 L CA -0.051 54.793 54.840 0.006 0.000 0.859 119 L CB 1.087 42.997 42.059 -0.248 0.000 1.224 119 L HN 0.628 nan 8.230 nan 0.000 0.429 120 G N 5.127 113.982 108.800 0.093 0.000 2.351 120 G HA2 0.393 4.296 3.960 -0.094 0.000 0.287 120 G HA3 0.393 4.296 3.960 -0.094 0.000 0.287 120 G C 0.412 175.325 174.900 0.022 0.000 1.159 120 G CA -0.384 44.763 45.100 0.077 0.000 0.929 120 G HN 0.734 nan 8.290 nan 0.000 0.435 121 L N 1.971 123.164 121.223 -0.051 0.000 2.640 121 L HA 0.256 4.539 4.340 -0.094 0.000 0.230 121 L C 1.901 178.778 176.870 0.011 0.000 1.123 121 L CA -0.120 54.652 54.840 -0.113 0.000 0.900 121 L CB -0.028 41.765 42.059 -0.443 0.000 1.146 121 L HN 0.592 nan 8.230 nan 0.000 0.484 122 A N -0.780 122.027 122.820 -0.023 0.000 2.336 122 A HA 0.388 4.651 4.320 -0.094 0.000 0.278 122 A C -0.634 176.756 177.584 -0.323 0.000 1.371 122 A CA -0.088 51.760 52.037 -0.315 0.000 0.842 122 A CB 0.009 18.869 19.000 -0.234 0.000 1.363 122 A HN 0.090 nan 8.150 nan 0.000 0.517 123 Y N -1.949 118.249 120.300 -0.170 0.000 2.374 123 Y HA 0.440 4.934 4.550 -0.093 0.000 0.322 123 Y C 1.642 177.533 175.900 -0.015 0.000 1.275 123 Y CA 0.155 58.223 58.100 -0.054 0.000 1.307 123 Y CB 1.004 39.435 38.460 -0.047 0.000 1.282 123 Y HN 0.659 nan 8.280 nan 0.000 0.509 124 A N 0.742 123.686 122.820 0.205 0.000 1.986 124 A HA -0.277 3.987 4.320 -0.094 0.000 0.220 124 A C 1.990 179.632 177.584 0.095 0.000 1.171 124 A CA 2.029 54.139 52.037 0.123 0.000 0.640 124 A CB -0.871 18.196 19.000 0.111 0.000 0.811 124 A HN 0.964 nan 8.150 nan 0.000 0.451 125 E N 0.450 120.721 120.200 0.117 0.000 2.187 125 E HA -0.219 4.074 4.350 -0.094 0.000 0.199 125 E C 1.484 178.136 176.600 0.088 0.000 1.004 125 E CA 1.877 58.338 56.400 0.102 0.000 0.813 125 E CB -0.387 29.399 29.700 0.144 0.000 0.736 125 E HN 0.825 nan 8.360 nan 0.000 0.468 126 I N -2.709 117.883 120.570 0.036 0.000 3.941 126 I HA 0.455 4.568 4.170 -0.094 0.000 0.335 126 I C 0.471 176.553 176.117 -0.059 0.000 1.402 126 I CA -0.505 60.763 61.300 -0.054 0.000 1.112 126 I CB 0.279 38.099 38.000 -0.300 0.000 1.043 126 I HN 0.007 nan 8.210 nan 0.000 0.395 127 A N 2.121 124.938 122.820 -0.005 0.000 2.462 127 A HA 0.501 4.765 4.320 -0.094 0.000 0.243 127 A C 0.143 177.722 177.584 -0.008 0.000 1.076 127 A CA -0.183 51.860 52.037 0.010 0.000 0.773 127 A CB 0.328 19.360 19.000 0.053 0.000 1.010 127 A HN 0.351 nan 8.150 nan 0.000 0.493 128 R N 2.411 122.893 120.500 -0.030 0.000 2.540 128 R HA 0.371 4.654 4.340 -0.094 0.000 0.287 128 R C -2.021 174.286 176.300 0.012 0.000 0.980 128 R CA -2.386 53.686 56.100 -0.046 0.000 0.966 128 R CB 0.779 30.985 30.300 -0.156 0.000 1.106 128 R HN 0.536 nan 8.270 nan 0.000 0.480 129 P HA -0.073 nan 4.420 nan 0.000 0.222 129 P C -0.546 176.761 177.300 0.012 0.000 1.153 129 P CA 1.017 64.124 63.100 0.012 0.000 0.798 129 P CB 0.441 32.157 31.700 0.028 0.000 0.796 130 D N -2.096 118.317 120.400 0.022 0.000 2.692 130 D HA 0.097 4.680 4.640 -0.094 0.000 0.303 130 D C -0.309 176.010 176.300 0.032 0.000 1.278 130 D CA -0.667 53.347 54.000 0.023 0.000 0.852 130 D CB -0.341 40.472 40.800 0.021 0.000 1.375 130 D HN -0.302 nan 8.370 nan 0.000 0.453 131 D N -0.941 119.479 120.400 0.033 0.000 2.371 131 D HA -0.063 4.521 4.640 -0.094 0.000 0.234 131 D C 1.194 177.520 176.300 0.043 0.000 1.049 131 D CA 0.682 54.707 54.000 0.042 0.000 0.907 131 D CB -0.305 40.519 40.800 0.040 0.000 0.891 131 D HN 0.286 nan 8.370 nan 0.000 0.531 132 S N -0.693 115.030 115.700 0.038 0.000 2.501 132 S HA 0.018 4.431 4.470 -0.094 0.000 0.220 132 S C 0.815 175.444 174.600 0.047 0.000 0.997 132 S CA -0.595 57.627 58.200 0.037 0.000 0.919 132 S CB -0.392 62.826 63.200 0.030 0.000 0.778 132 S HN 0.216 nan 8.310 nan 0.000 0.523 133 L N 3.534 124.791 121.223 0.056 0.000 2.454 133 L HA 0.336 4.620 4.340 -0.094 0.000 0.284 133 L C 0.270 177.189 176.870 0.082 0.000 1.139 133 L CA -0.099 54.785 54.840 0.072 0.000 0.911 133 L CB -0.194 41.915 42.059 0.084 0.000 1.262 133 L HN 0.295 nan 8.230 nan 0.000 0.453 134 E N 6.536 126.780 120.200 0.075 0.000 2.493 134 E HA 0.057 4.351 4.350 -0.094 0.000 0.255 134 E C -2.126 174.534 176.600 0.100 0.000 0.999 134 E CA -1.354 55.090 56.400 0.073 0.000 0.934 134 E CB 0.552 30.280 29.700 0.046 0.000 0.940 134 E HN 0.425 nan 8.360 nan 0.000 0.473 135 P HA -0.041 nan 4.420 nan 0.000 0.272 135 P C 0.006 177.390 177.300 0.141 0.000 1.230 135 P CA -0.166 63.023 63.100 0.149 0.000 0.788 135 P CB 0.379 32.158 31.700 0.131 0.000 0.949 136 F N 1.714 121.694 119.950 0.050 0.000 2.091 136 F HA -0.236 4.236 4.527 -0.091 0.000 0.299 136 F C 1.934 177.713 175.800 -0.034 0.000 1.103 136 F CA 1.589 59.567 58.000 -0.036 0.000 1.228 136 F CB -0.691 38.182 39.000 -0.211 0.000 0.984 136 F HN 0.207 nan 8.300 nan 0.000 0.477 137 F N 1.220 121.092 119.950 -0.131 0.000 2.234 137 F HA -0.099 4.371 4.527 -0.095 0.000 0.299 137 F C 1.921 177.611 175.800 -0.184 0.000 1.087 137 F CA 1.906 59.783 58.000 -0.206 0.000 1.340 137 F CB -0.610 38.366 39.000 -0.040 0.000 1.031 137 F HN 0.007 nan 8.300 nan 0.000 0.500 138 D N -0.963 119.449 120.400 0.020 0.000 2.117 138 D HA -0.169 4.415 4.640 -0.094 0.000 0.197 138 D C 2.367 178.575 176.300 -0.153 0.000 0.987 138 D CA 1.607 55.601 54.000 -0.011 0.000 0.829 138 D CB -0.144 40.691 40.800 0.059 0.000 0.961 138 D HN 0.146 nan 8.370 nan 0.000 0.460 139 S N 0.243 115.806 115.700 -0.228 0.000 2.348 139 S HA -0.132 4.281 4.470 -0.094 0.000 0.221 139 S C 1.814 176.184 174.600 -0.384 0.000 1.033 139 S CA 0.419 58.461 58.200 -0.263 0.000 1.010 139 S CB -0.365 62.678 63.200 -0.261 0.000 0.891 139 S HN 0.187 nan 8.310 nan 0.000 0.442 140 L N 2.071 122.903 121.223 -0.651 0.000 2.013 140 L HA -0.110 4.173 4.340 -0.094 0.000 0.212 140 L C 2.166 178.754 176.870 -0.470 0.000 1.073 140 L CA 1.775 56.219 54.840 -0.661 0.000 0.753 140 L CB -0.742 40.735 42.059 -0.970 0.000 0.890 140 L HN 0.158 nan 8.230 nan 0.000 0.432 141 V N -0.538 119.087 119.914 -0.483 0.000 2.515 141 V HA -0.242 3.821 4.120 -0.094 0.000 0.250 141 V C 2.557 178.531 176.094 -0.199 0.000 1.058 141 V CA 1.895 64.013 62.300 -0.304 0.000 1.064 141 V CB -0.683 31.018 31.823 -0.203 0.000 0.675 141 V HN 0.462 nan 8.190 nan 0.000 0.461 142 K N -0.269 120.023 120.400 -0.181 0.000 2.103 142 K HA -0.109 4.155 4.320 -0.094 0.000 0.204 142 K C 2.104 178.614 176.600 -0.149 0.000 1.052 142 K CA 1.168 57.374 56.287 -0.135 0.000 0.945 142 K CB -0.100 32.341 32.500 -0.099 0.000 0.722 142 K HN 0.503 nan 8.250 nan 0.000 0.443 143 Q N 0.212 119.913 119.800 -0.164 0.000 2.424 143 Q HA -0.013 4.271 4.340 -0.094 0.000 0.204 143 Q C 0.638 176.557 176.000 -0.135 0.000 0.933 143 Q CA 0.666 56.388 55.803 -0.135 0.000 0.929 143 Q CB 0.675 29.340 28.738 -0.122 0.000 1.037 143 Q HN 0.320 nan 8.270 nan 0.000 0.511 144 T N -4.410 110.043 114.554 -0.169 0.000 2.716 144 T HA 0.279 4.572 4.350 -0.094 0.000 0.286 144 T C -0.083 174.504 174.700 -0.188 0.000 1.052 144 T CA -0.758 61.269 62.100 -0.121 0.000 1.024 144 T CB 0.938 69.755 68.868 -0.085 0.000 1.349 144 T HN 0.002 nan 8.240 nan 0.000 0.525 145 H N -0.979 118.060 119.070 -0.052 0.000 2.529 145 H HA 0.473 4.973 4.556 -0.094 0.000 0.277 145 H C 0.336 175.647 175.328 -0.029 0.000 1.004 145 H CA -0.101 55.927 56.048 -0.033 0.000 1.167 145 H CB 0.032 29.784 29.762 -0.017 0.000 1.445 145 H HN 0.303 nan 8.280 nan 0.000 0.554 146 V N 3.525 123.453 119.914 0.024 0.000 2.557 146 V HA -0.019 4.044 4.120 -0.094 0.000 0.301 146 V C -1.763 174.340 176.094 0.015 0.000 1.026 146 V CA -1.143 61.160 62.300 0.006 0.000 1.137 146 V CB 0.354 32.129 31.823 -0.079 0.000 0.917 146 V HN 0.216 nan 8.190 nan 0.000 0.484 147 P HA 0.064 nan 4.420 nan 0.000 0.270 147 P C -0.069 177.331 177.300 0.167 0.000 1.223 147 P CA -0.296 62.864 63.100 0.100 0.000 0.785 147 P CB 0.335 32.098 31.700 0.104 0.000 0.923 148 N N 2.188 120.995 118.700 0.179 0.000 3.245 148 N HA 0.220 4.904 4.740 -0.094 0.000 0.296 148 N C -0.806 174.889 175.510 0.308 0.000 1.254 148 N CA -0.072 53.161 53.050 0.305 0.000 1.190 148 N CB -1.231 37.389 38.487 0.222 0.000 1.460 148 N HN 0.333 nan 8.380 nan 0.000 0.538 149 L N -1.628 119.809 121.223 0.358 0.000 2.775 149 L HA 0.762 5.046 4.340 -0.094 0.000 0.263 149 L C -1.580 175.427 176.870 0.229 0.000 1.017 149 L CA -1.207 53.719 54.840 0.145 0.000 0.891 149 L CB 1.332 43.405 42.059 0.023 0.000 1.482 149 L HN -0.012 nan 8.230 nan 0.000 0.410 150 F N -0.602 119.312 119.950 -0.061 0.000 2.662 150 F HA 0.951 5.423 4.527 -0.092 0.000 0.312 150 F C -0.860 174.900 175.800 -0.066 0.000 1.113 150 F CA -0.375 57.591 58.000 -0.057 0.000 0.951 150 F CB 1.558 40.445 39.000 -0.188 0.000 1.344 150 F HN 0.735 nan 8.300 nan 0.000 0.462 151 S N 1.192 116.956 115.700 0.106 0.000 2.569 151 S HA 0.855 5.268 4.470 -0.094 0.000 0.280 151 S C -1.590 173.056 174.600 0.078 0.000 1.111 151 S CA -0.879 57.258 58.200 -0.104 0.000 0.887 151 S CB 2.025 64.972 63.200 -0.423 0.000 1.095 151 S HN 0.855 nan 8.310 nan 0.000 0.476 152 L N 1.507 122.727 121.223 -0.005 0.000 2.381 152 L HA 0.547 4.830 4.340 -0.094 0.000 0.274 152 L C -0.554 176.376 176.870 0.100 0.000 0.988 152 L CA -0.332 54.553 54.840 0.075 0.000 0.824 152 L CB 2.060 44.171 42.059 0.086 0.000 1.263 152 L HN 0.769 nan 8.230 nan 0.000 0.410 153 Q N 5.050 124.943 119.800 0.154 0.000 2.413 153 Q HA 0.475 4.759 4.340 -0.094 0.000 0.258 153 Q C -1.594 174.382 176.000 -0.040 0.000 1.037 153 Q CA -0.555 55.339 55.803 0.152 0.000 0.764 153 Q CB 1.190 30.042 28.738 0.190 0.000 1.217 153 Q HN 0.613 nan 8.270 nan 0.000 0.490 154 L N 3.379 124.519 121.223 -0.139 0.000 2.264 154 L HA 0.491 4.774 4.340 -0.094 0.000 0.289 154 L C -0.588 176.204 176.870 -0.130 0.000 1.044 154 L CA -0.824 53.783 54.840 -0.390 0.000 0.807 154 L CB 1.207 42.873 42.059 -0.656 0.000 1.192 154 L HN 0.628 nan 8.230 nan 0.000 0.425 155 c N 2.944 121.539 118.600 -0.008 0.000 2.281 155 c HA 0.623 5.136 4.570 -0.094 0.000 0.325 155 c C 1.092 175.290 174.090 0.179 0.000 1.282 155 c CA -0.820 55.558 56.329 0.081 0.000 1.640 155 c CB 0.548 43.098 42.510 0.068 0.000 2.288 155 c HN 0.952 nan 8.230 nan 0.000 0.507 156 G N 1.812 110.692 108.800 0.133 0.000 2.616 156 G HA2 0.554 4.458 3.960 -0.094 0.000 0.268 156 G HA3 0.554 4.458 3.960 -0.094 0.000 0.268 156 G C 0.208 175.160 174.900 0.087 0.000 1.213 156 G CA 0.028 45.213 45.100 0.141 0.000 0.926 156 G HN 1.114 nan 8.290 nan 0.000 0.523 170 V N -0.691 119.204 119.914 -0.032 0.000 3.080 170 V HA 1.073 5.137 4.120 -0.094 0.000 0.311 170 V C 0.127 176.222 176.094 0.001 0.000 1.389 170 V CA -0.241 62.059 62.300 -0.000 0.000 1.049 170 V CB 1.097 32.945 31.823 0.042 0.000 1.078 170 V HN 0.559 nan 8.190 nan 0.000 0.468 171 G N -2.416 106.447 108.800 0.106 0.000 2.619 171 G HA2 0.907 4.810 3.960 -0.094 0.000 0.305 171 G HA3 0.907 4.810 3.960 -0.094 0.000 0.305 171 G C -0.514 174.487 174.900 0.169 0.000 1.330 171 G CA 0.308 45.471 45.100 0.105 0.000 0.789 171 G HN 1.962 nan 8.290 nan 0.000 0.487 172 G N -1.644 107.193 108.800 0.062 0.000 2.325 172 G HA2 0.600 4.504 3.960 -0.094 0.000 0.295 172 G HA3 0.600 4.504 3.960 -0.094 0.000 0.295 172 G C -1.406 173.488 174.900 -0.009 0.000 1.274 172 G CA 0.408 45.509 45.100 0.002 0.000 0.857 172 G HN 1.372 nan 8.290 nan 0.000 0.499 173 S N -0.343 115.355 115.700 -0.002 0.000 2.538 173 S HA 0.674 5.088 4.470 -0.094 0.000 0.288 173 S C -0.566 174.066 174.600 0.053 0.000 1.108 173 S CA -0.484 57.734 58.200 0.031 0.000 0.971 173 S CB 1.695 64.927 63.200 0.055 0.000 1.041 173 S HN 0.820 nan 8.310 nan 0.000 0.483 174 M N 4.480 124.111 119.600 0.052 0.000 2.018 174 M HA 0.476 4.899 4.480 -0.094 0.000 0.311 174 M C -1.701 174.669 176.300 0.116 0.000 0.928 174 M CA -0.684 54.658 55.300 0.071 0.000 0.911 174 M CB 0.199 32.797 32.600 -0.003 0.000 1.447 174 M HN 0.432 nan 8.290 nan 0.000 0.407 175 I N 6.685 127.358 120.570 0.171 0.000 2.308 175 I HA 0.236 4.349 4.170 -0.094 0.000 0.293 175 I C -0.104 176.142 176.117 0.214 0.000 1.078 175 I CA -0.251 61.156 61.300 0.178 0.000 1.292 175 I CB -0.005 38.116 38.000 0.202 0.000 1.423 175 I HN 0.733 nan 8.210 nan 0.000 0.493 176 I N 5.602 126.295 120.570 0.205 0.000 2.337 176 I HA 0.348 4.461 4.170 -0.094 0.000 0.291 176 I C 1.192 177.459 176.117 0.251 0.000 1.046 176 I CA 0.143 61.611 61.300 0.281 0.000 1.324 176 I CB 0.955 39.094 38.000 0.233 0.000 1.409 176 I HN 0.862 nan 8.210 nan 0.000 0.494 177 G N 3.935 112.927 108.800 0.320 0.000 2.159 177 G HA2 -0.075 3.829 3.960 -0.094 0.000 0.227 177 G HA3 -0.075 3.829 3.960 -0.094 0.000 0.227 177 G C 0.205 175.205 174.900 0.166 0.000 0.986 177 G CA -0.252 44.986 45.100 0.231 0.000 0.651 177 G HN 1.158 nan 8.290 nan 0.000 0.523 178 G N -1.237 107.657 108.800 0.157 0.000 2.428 178 G HA2 0.588 4.491 3.960 -0.094 0.000 0.305 178 G HA3 0.588 4.491 3.960 -0.094 0.000 0.305 178 G C -1.574 173.384 174.900 0.098 0.000 1.260 178 G CA -0.342 44.824 45.100 0.110 0.000 0.853 178 G HN 0.771 nan 8.290 nan 0.000 0.480 179 I N 1.033 121.650 120.570 0.079 0.000 2.465 179 I HA 0.357 4.470 4.170 -0.094 0.000 0.291 179 I C -1.352 174.782 176.117 0.029 0.000 1.014 179 I CA -0.661 60.692 61.300 0.089 0.000 1.093 179 I CB 2.242 40.243 38.000 0.002 0.000 1.267 179 I HN 0.365 nan 8.210 nan 0.000 0.431 180 D N 5.359 125.825 120.400 0.109 0.000 2.381 180 D HA 0.204 4.787 4.640 -0.094 0.000 0.235 180 D C 0.810 177.034 176.300 -0.127 0.000 1.068 180 D CA -0.277 53.713 54.000 -0.017 0.000 0.832 180 D CB 0.943 41.756 40.800 0.021 0.000 1.101 180 D HN 0.523 nan 8.370 nan 0.000 0.515 181 H N 1.703 120.777 119.070 0.007 0.000 2.521 181 H HA -0.085 4.415 4.556 -0.094 0.000 0.286 181 H C 1.811 176.918 175.328 -0.369 0.000 1.034 181 H CA 1.042 56.968 56.048 -0.204 0.000 1.278 181 H CB 0.341 29.996 29.762 -0.178 0.000 1.386 181 H HN 0.402 nan 8.280 nan 0.000 0.567 182 S N 0.655 116.278 115.700 -0.128 0.000 2.561 182 S HA 0.004 4.418 4.470 -0.094 0.000 0.225 182 S C 1.863 176.348 174.600 -0.192 0.000 0.977 182 S CA 0.115 58.227 58.200 -0.146 0.000 0.926 182 S CB -0.443 62.710 63.200 -0.078 0.000 0.769 182 S HN 0.292 nan 8.310 nan 0.000 0.533 183 L N 0.278 121.331 121.223 -0.284 0.000 2.558 183 L HA 0.307 4.590 4.340 -0.094 0.000 0.225 183 L C 0.438 177.156 176.870 -0.254 0.000 1.128 183 L CA -0.126 54.503 54.840 -0.351 0.000 0.868 183 L CB -0.366 41.283 42.059 -0.683 0.000 1.006 183 L HN 0.614 nan 8.230 nan 0.000 0.454 184 Y N -2.350 117.759 120.300 -0.318 0.000 2.625 184 Y HA 0.651 5.144 4.550 -0.094 0.000 0.338 184 Y C -0.397 175.457 175.900 -0.076 0.000 1.123 184 Y CA -1.511 56.492 58.100 -0.161 0.000 1.046 184 Y CB 0.921 39.334 38.460 -0.078 0.000 1.299 184 Y HN -0.097 nan 8.280 nan 0.000 0.464 185 T N -0.754 113.829 114.554 0.047 0.000 2.930 185 T HA 0.812 5.106 4.350 -0.094 0.000 0.290 185 T C 0.425 175.215 174.700 0.150 0.000 1.052 185 T CA -0.269 61.816 62.100 -0.024 0.000 1.017 185 T CB 1.074 69.905 68.868 -0.060 0.000 1.137 185 T HN 2.315 nan 8.240 nan 0.000 0.511 186 G N 1.263 110.118 108.800 0.092 0.000 2.645 186 G HA2 -0.064 3.839 3.960 -0.094 0.000 0.239 186 G HA3 -0.064 3.839 3.960 -0.094 0.000 0.239 186 G C -0.200 174.837 174.900 0.228 0.000 1.331 186 G CA -0.281 44.905 45.100 0.142 0.000 0.890 186 G HN 1.212 nan 8.290 nan 0.000 0.572 187 S N -0.634 115.173 115.700 0.178 0.000 2.616 187 S HA 0.629 5.042 4.470 -0.094 0.000 0.277 187 S C 0.554 175.130 174.600 -0.041 0.000 1.234 187 S CA -0.564 57.666 58.200 0.050 0.000 1.028 187 S CB 1.381 64.493 63.200 -0.146 0.000 0.988 187 S HN 0.635 nan 8.310 nan 0.000 0.522 188 L N 2.120 123.203 121.223 -0.233 0.000 2.331 188 L HA 0.302 4.586 4.340 -0.094 0.000 0.278 188 L C -1.039 175.410 176.870 -0.702 0.000 1.106 188 L CA -0.099 54.455 54.840 -0.478 0.000 0.824 188 L CB 0.407 42.115 42.059 -0.584 0.000 1.142 188 L HN 0.645 nan 8.230 nan 0.000 0.443 189 W N 2.960 123.844 121.300 -0.693 0.000 2.529 189 W HA 0.447 5.051 4.660 -0.095 0.000 0.321 189 W C -0.691 175.230 176.519 -0.996 0.000 1.047 189 W CA -0.254 56.543 57.345 -0.913 0.000 1.216 189 W CB 1.049 29.651 29.460 -1.429 0.000 1.357 189 W HN 0.214 nan 8.180 nan 0.000 0.489 190 Y N 1.513 121.652 120.300 -0.267 0.000 2.387 190 Y HA 0.544 5.037 4.550 -0.094 0.000 0.336 190 Y C 0.533 176.602 175.900 0.280 0.000 1.067 190 Y CA -0.725 57.363 58.100 -0.019 0.000 1.114 190 Y CB 2.267 40.693 38.460 -0.057 0.000 1.208 190 Y HN 0.151 nan 8.280 nan 0.000 0.458 191 T N 4.792 119.657 114.554 0.519 0.000 2.841 191 T HA 0.485 4.779 4.350 -0.094 0.000 0.283 191 T C -2.894 171.979 174.700 0.288 0.000 1.000 191 T CA -2.621 59.752 62.100 0.454 0.000 0.977 191 T CB 1.073 70.198 68.868 0.428 0.000 0.979 191 T HN 0.228 nan 8.240 nan 0.000 0.446 192 P HA 0.251 nan 4.420 nan 0.000 0.268 192 P C -0.465 176.940 177.300 0.175 0.000 1.205 192 P CA -0.137 63.062 63.100 0.165 0.000 0.771 192 P CB 0.225 32.005 31.700 0.133 0.000 0.858 193 I N 3.665 124.340 120.570 0.174 0.000 2.421 193 I HA 0.109 4.222 4.170 -0.094 0.000 0.291 193 I C 2.022 178.238 176.117 0.166 0.000 1.089 193 I CA 0.035 61.461 61.300 0.211 0.000 1.354 193 I CB 0.414 38.569 38.000 0.259 0.000 1.413 193 I HN 0.442 nan 8.210 nan 0.000 0.513 194 R N 5.939 126.551 120.500 0.186 0.000 2.081 194 R HA -0.007 4.276 4.340 -0.094 0.000 0.235 194 R C 0.799 177.168 176.300 0.116 0.000 1.131 194 R CA 1.293 57.484 56.100 0.150 0.000 0.960 194 R CB 0.279 30.689 30.300 0.182 0.000 0.856 194 R HN 0.618 nan 8.270 nan 0.000 0.436 195 R N 0.099 120.703 120.500 0.173 0.000 2.566 195 R HA 0.105 4.388 4.340 -0.094 0.000 0.271 195 R C -1.607 174.784 176.300 0.151 0.000 1.071 195 R CA -0.477 55.671 56.100 0.080 0.000 0.915 195 R CB 1.612 31.886 30.300 -0.043 0.000 1.228 195 R HN 0.058 nan 8.270 nan 0.000 0.449 196 E N 4.937 125.050 120.200 -0.145 0.000 1.802 196 E HA 0.069 4.362 4.350 -0.094 0.000 0.265 196 E C -0.222 176.283 176.600 -0.159 0.000 1.168 196 E CA 0.033 56.064 56.400 -0.616 0.000 1.033 196 E CB 0.228 29.241 29.700 -1.146 0.000 1.095 196 E HN 0.486 nan 8.360 nan 0.000 0.436 197 W N 1.715 122.948 121.300 -0.111 0.000 4.559 197 W HA 0.180 4.784 4.660 -0.093 0.000 0.172 197 W C -0.199 176.317 176.519 -0.005 0.000 3.305 197 W CA -0.324 57.015 57.345 -0.011 0.000 1.529 197 W CB -0.648 28.799 29.460 -0.021 0.000 1.951 197 W HN 0.051 nan 8.180 nan 0.000 0.514 198 Y N 0.888 120.901 120.300 -0.478 0.000 2.258 198 Y HA 0.199 4.692 4.550 -0.094 0.000 0.345 198 Y C 0.057 175.870 175.900 -0.145 0.000 1.303 198 Y CA 0.020 57.881 58.100 -0.398 0.000 1.537 198 Y CB -0.034 38.043 38.460 -0.639 0.000 1.383 198 Y HN -0.145 nan 8.280 nan 0.000 0.606 199 Y N 0.967 121.461 120.300 0.324 0.000 2.568 199 Y HA 0.101 4.594 4.550 -0.095 0.000 0.338 199 Y C 0.393 176.446 175.900 0.254 0.000 1.245 199 Y CA -0.252 58.058 58.100 0.350 0.000 1.667 199 Y CB -0.310 38.382 38.460 0.386 0.000 1.568 199 Y HN 0.410 nan 8.280 nan 0.000 0.471 200 E N 2.961 123.367 120.200 0.343 0.000 2.249 200 E HA 0.526 4.819 4.350 -0.094 0.000 0.280 200 E C -0.882 175.878 176.600 0.266 0.000 1.016 200 E CA -0.679 55.890 56.400 0.282 0.000 0.830 200 E CB 1.007 30.955 29.700 0.413 0.000 1.081 200 E HN 0.409 nan 8.360 nan 0.000 0.395 201 V N 1.451 121.489 119.914 0.206 0.000 3.158 201 V HA 0.629 4.693 4.120 -0.094 0.000 0.311 201 V C -0.516 175.660 176.094 0.135 0.000 1.181 201 V CA -1.011 61.393 62.300 0.173 0.000 1.054 201 V CB 1.653 33.572 31.823 0.161 0.000 1.085 201 V HN 0.636 nan 8.190 nan 0.000 0.446 202 I N 1.787 122.420 120.570 0.104 0.000 2.389 202 I HA 0.474 4.588 4.170 -0.094 0.000 0.288 202 I C -0.615 175.522 176.117 0.033 0.000 0.999 202 I CA -0.455 60.898 61.300 0.089 0.000 1.129 202 I CB 1.760 39.819 38.000 0.098 0.000 1.288 202 I HN 0.496 nan 8.210 nan 0.000 0.444 203 I N 6.734 127.329 120.570 0.040 0.000 2.371 203 I HA 0.094 4.207 4.170 -0.094 0.000 0.290 203 I C 1.146 177.303 176.117 0.066 0.000 1.028 203 I CA -0.210 61.081 61.300 -0.015 0.000 1.345 203 I CB 1.519 39.497 38.000 -0.037 0.000 1.407 203 I HN 0.497 nan 8.210 nan 0.000 0.501 204 V N 2.876 122.797 119.914 0.012 0.000 3.605 204 V HA 0.399 4.462 4.120 -0.094 0.000 0.284 204 V C 0.487 176.609 176.094 0.047 0.000 1.386 204 V CA 0.032 62.366 62.300 0.057 0.000 1.053 204 V CB -0.120 31.710 31.823 0.013 0.000 0.857 204 V HN 0.900 nan 8.190 nan 0.000 0.436 205 R N -0.288 120.176 120.500 -0.061 0.000 2.664 205 R HA 0.630 4.913 4.340 -0.094 0.000 0.260 205 R C -2.517 173.585 176.300 -0.331 0.000 1.062 205 R CA -0.350 55.649 56.100 -0.168 0.000 0.902 205 R CB 2.442 32.495 30.300 -0.410 0.000 1.258 205 R HN 0.048 nan 8.270 nan 0.000 0.465 206 V N 2.449 122.086 119.914 -0.462 0.000 2.656 206 V HA 0.532 4.595 4.120 -0.094 0.000 0.307 206 V C -0.738 175.267 176.094 -0.148 0.000 1.051 206 V CA -0.759 61.316 62.300 -0.374 0.000 0.893 206 V CB 1.994 33.436 31.823 -0.636 0.000 0.999 206 V HN 0.776 nan 8.190 nan 0.000 0.426 207 E N 4.126 124.289 120.200 -0.061 0.000 2.272 207 E HA 0.610 4.903 4.350 -0.094 0.000 0.269 207 E C -1.554 175.033 176.600 -0.022 0.000 0.877 207 E CA -0.789 55.597 56.400 -0.022 0.000 0.755 207 E CB 2.768 32.487 29.700 0.032 0.000 1.192 207 E HN 0.401 nan 8.360 nan 0.000 0.422 208 I N 2.933 123.495 120.570 -0.013 0.000 2.433 208 I HA 0.200 4.313 4.170 -0.094 0.000 0.292 208 I C 0.673 176.803 176.117 0.022 0.000 1.001 208 I CA -0.539 60.761 61.300 0.001 0.000 1.119 208 I CB 1.254 39.246 38.000 -0.013 0.000 1.289 208 I HN 0.690 nan 8.210 nan 0.000 0.438 209 N N 4.489 123.218 118.700 0.048 0.000 2.681 209 N HA -0.223 4.461 4.740 -0.094 0.000 0.250 209 N C 1.003 176.537 175.510 0.040 0.000 1.133 209 N CA 1.426 54.508 53.050 0.054 0.000 0.732 209 N CB -0.502 38.013 38.487 0.048 0.000 1.107 209 N HN 1.178 nan 8.380 nan 0.000 0.559 210 G N -1.413 107.407 108.800 0.032 0.000 2.157 210 G HA2 -0.285 3.619 3.960 -0.094 0.000 0.239 210 G HA3 -0.285 3.619 3.960 -0.094 0.000 0.239 210 G C -0.315 174.593 174.900 0.014 0.000 0.982 210 G CA 0.503 45.620 45.100 0.029 0.000 0.650 210 G HN 0.582 nan 8.290 nan 0.000 0.527 211 Q N 0.397 120.201 119.800 0.006 0.000 2.316 211 Q HA 0.471 4.754 4.340 -0.094 0.000 0.264 211 Q C -1.052 174.938 176.000 -0.017 0.000 0.987 211 Q CA -0.841 54.959 55.803 -0.006 0.000 0.852 211 Q CB 1.926 30.662 28.738 -0.004 0.000 1.287 211 Q HN 0.274 nan 8.270 nan 0.000 0.448 212 D N 2.055 122.438 120.400 -0.029 0.000 2.390 212 D HA 0.035 4.619 4.640 -0.094 0.000 0.249 212 D C 0.696 176.993 176.300 -0.005 0.000 1.144 212 D CA 0.025 54.003 54.000 -0.036 0.000 0.880 212 D CB 0.896 41.659 40.800 -0.061 0.000 1.182 212 D HN 0.518 nan 8.370 nan 0.000 0.451 213 L N 3.277 124.516 121.223 0.027 0.000 2.456 213 L HA -0.064 4.219 4.340 -0.094 0.000 0.224 213 L C 1.173 178.074 176.870 0.052 0.000 1.148 213 L CA 0.417 55.291 54.840 0.058 0.000 0.825 213 L CB -0.589 41.550 42.059 0.134 0.000 0.937 213 L HN 0.661 nan 8.230 nan 0.000 0.450 214 K N -0.185 120.240 120.400 0.043 0.000 3.016 214 K HA -0.200 4.063 4.320 -0.094 0.000 0.262 214 K C -0.047 176.545 176.600 -0.014 0.000 1.043 214 K CA 0.716 57.007 56.287 0.007 0.000 0.761 214 K CB -1.457 31.037 32.500 -0.011 0.000 1.230 214 K HN 0.371 nan 8.250 nan 0.000 0.485 215 M N 0.528 120.122 119.600 -0.011 0.000 2.444 215 M HA 0.148 4.572 4.480 -0.094 0.000 0.319 215 M C 0.497 176.657 176.300 -0.233 0.000 1.183 215 M CA -0.734 54.480 55.300 -0.143 0.000 1.032 215 M CB 0.757 33.217 32.600 -0.234 0.000 1.569 215 M HN -0.008 nan 8.290 nan 0.000 0.468 216 D N 1.370 121.631 120.400 -0.231 0.000 2.487 216 D HA -0.030 4.554 4.640 -0.094 0.000 0.243 216 D C 1.017 177.090 176.300 -0.379 0.000 1.154 216 D CA -0.105 53.764 54.000 -0.218 0.000 0.876 216 D CB 0.971 41.673 40.800 -0.163 0.000 1.161 216 D HN 0.847 nan 8.370 nan 0.000 0.478 217 c N 3.788 122.233 118.600 -0.259 0.000 2.437 217 c HA 0.038 4.552 4.570 -0.094 0.000 0.283 217 c C 2.119 176.103 174.090 -0.177 0.000 1.424 217 c CA -0.179 55.996 56.329 -0.256 0.000 1.782 217 c CB -0.609 41.936 42.510 0.058 0.000 1.833 217 c HN 0.615 nan 8.230 nan 0.000 0.532 218 K N 0.936 121.268 120.400 -0.113 0.000 2.152 218 K HA -0.122 4.141 4.320 -0.094 0.000 0.206 218 K C 2.121 178.694 176.600 -0.045 0.000 1.048 218 K CA 1.535 57.820 56.287 -0.004 0.000 0.933 218 K CB -0.154 32.368 32.500 0.037 0.000 0.721 218 K HN 0.547 nan 8.250 nan 0.000 0.447 219 E N 0.141 120.204 120.200 -0.229 0.000 2.160 219 E HA -0.187 4.106 4.350 -0.094 0.000 0.195 219 E C 1.818 178.386 176.600 -0.053 0.000 0.991 219 E CA 1.342 57.619 56.400 -0.204 0.000 0.810 219 E CB -0.290 29.216 29.700 -0.323 0.000 0.742 219 E HN 0.556 nan 8.360 nan 0.000 0.466 220 Y N 0.674 121.000 120.300 0.043 0.000 2.352 220 Y HA -0.038 4.456 4.550 -0.094 0.000 0.292 220 Y C 1.389 177.318 175.900 0.048 0.000 1.136 220 Y CA 0.390 58.511 58.100 0.035 0.000 1.227 220 Y CB 0.159 38.625 38.460 0.011 0.000 0.991 220 Y HN 0.009 nan 8.280 nan 0.000 0.545 221 N N -0.897 117.925 118.700 0.203 0.000 2.401 221 N HA -0.002 4.682 4.740 -0.094 0.000 0.264 221 N C -1.227 174.371 175.510 0.146 0.000 1.238 221 N CA -0.063 53.088 53.050 0.168 0.000 0.889 221 N CB 0.269 38.869 38.487 0.189 0.000 1.196 221 N HN 0.205 nan 8.380 nan 0.000 0.511 222 Y N 2.877 123.128 120.300 -0.081 0.000 2.385 222 Y HA 0.177 4.670 4.550 -0.094 0.000 0.341 222 Y C 0.622 176.378 175.900 -0.240 0.000 0.965 222 Y CA -1.205 56.706 58.100 -0.315 0.000 1.180 222 Y CB 0.579 38.834 38.460 -0.342 0.000 1.139 222 Y HN 0.010 nan 8.280 nan 0.000 0.502 223 D N 4.107 124.131 120.400 -0.627 0.000 2.369 223 D HA 0.096 4.680 4.640 -0.094 0.000 0.211 223 D C -0.496 175.826 176.300 0.037 0.000 1.077 223 D CA 0.047 53.776 54.000 -0.451 0.000 0.842 223 D CB 0.177 40.729 40.800 -0.414 0.000 0.947 223 D HN 0.630 nan 8.370 nan 0.000 0.509 224 K N -1.930 118.468 120.400 -0.005 0.000 2.607 224 K HA 0.554 4.817 4.320 -0.094 0.000 0.287 224 K C -1.606 174.999 176.600 0.010 0.000 0.996 224 K CA -0.831 55.506 56.287 0.083 0.000 0.876 224 K CB 1.222 33.778 32.500 0.092 0.000 1.496 224 K HN -0.192 nan 8.250 nan 0.000 0.415 225 S N 1.136 116.865 115.700 0.048 0.000 2.519 225 S HA 0.660 5.073 4.470 -0.094 0.000 0.309 225 S C -0.563 174.050 174.600 0.022 0.000 1.100 225 S CA -0.845 57.370 58.200 0.024 0.000 1.059 225 S CB 0.531 63.769 63.200 0.063 0.000 1.008 225 S HN 0.576 nan 8.310 nan 0.000 0.478 226 I N -0.529 120.033 120.570 -0.014 0.000 2.934 226 I HA 0.793 4.907 4.170 -0.094 0.000 0.306 226 I C -1.297 174.886 176.117 0.111 0.000 1.110 226 I CA -1.248 60.071 61.300 0.032 0.000 1.019 226 I CB 1.893 39.816 38.000 -0.129 0.000 1.227 226 I HN 0.251 nan 8.210 nan 0.000 0.434 227 V N 2.767 122.814 119.914 0.222 0.000 2.350 227 V HA 0.414 4.477 4.120 -0.094 0.000 0.276 227 V C -0.972 175.289 176.094 0.279 0.000 1.028 227 V CA 0.070 62.520 62.300 0.250 0.000 0.860 227 V CB 0.971 32.951 31.823 0.262 0.000 0.990 227 V HN 0.752 nan 8.190 nan 0.000 0.453 228 D N 2.825 123.341 120.400 0.192 0.000 2.402 228 D HA 0.233 4.816 4.640 -0.094 0.000 0.252 228 D C 1.060 177.423 176.300 0.105 0.000 1.294 228 D CA -0.061 54.029 54.000 0.149 0.000 0.948 228 D CB 1.973 42.838 40.800 0.108 0.000 1.202 228 D HN 0.468 nan 8.370 nan 0.000 0.561 229 S N 1.427 117.170 115.700 0.073 0.000 2.474 229 S HA -0.008 4.405 4.470 -0.094 0.000 0.235 229 S C 1.760 176.380 174.600 0.033 0.000 0.997 229 S CA 0.736 58.958 58.200 0.037 0.000 0.949 229 S CB 0.061 63.240 63.200 -0.036 0.000 0.766 229 S HN 0.402 nan 8.310 nan 0.000 0.517 230 G N 0.303 109.106 108.800 0.005 0.000 3.042 230 G HA2 0.291 4.195 3.960 -0.094 0.000 0.212 230 G HA3 0.291 4.195 3.960 -0.094 0.000 0.212 230 G C 0.100 174.990 174.900 -0.018 0.000 1.166 230 G CA -0.070 45.005 45.100 -0.041 0.000 0.767 230 G HN 0.473 nan 8.290 nan 0.000 0.546 231 T N 0.149 114.719 114.554 0.026 0.000 2.794 231 T HA 0.365 4.659 4.350 -0.094 0.000 0.280 231 T C 1.320 176.051 174.700 0.052 0.000 0.987 231 T CA -0.329 61.789 62.100 0.030 0.000 0.993 231 T CB 1.967 70.853 68.868 0.030 0.000 0.939 231 T HN -0.046 nan 8.240 nan 0.000 0.449 232 T N 3.110 117.691 114.554 0.046 0.000 2.770 232 T HA -0.008 4.286 4.350 -0.094 0.000 0.263 232 T C 1.043 175.774 174.700 0.053 0.000 1.039 232 T CA 0.964 63.100 62.100 0.060 0.000 1.142 232 T CB -0.074 68.822 68.868 0.046 0.000 0.868 232 T HN 0.389 nan 8.240 nan 0.000 0.435 233 N N 1.129 119.844 118.700 0.025 0.000 2.493 233 N HA 0.378 5.061 4.740 -0.094 0.000 0.275 233 N C -0.769 174.745 175.510 0.008 0.000 1.186 233 N CA -0.741 52.310 53.050 0.002 0.000 0.978 233 N CB 0.450 38.917 38.487 -0.034 0.000 1.184 233 N HN 0.088 nan 8.380 nan 0.000 0.487 234 L N 1.371 122.591 121.223 -0.005 0.000 2.418 234 L HA 0.234 4.518 4.340 -0.094 0.000 0.274 234 L C -0.213 176.644 176.870 -0.021 0.000 1.135 234 L CA 0.346 55.183 54.840 -0.005 0.000 0.870 234 L CB -0.147 41.903 42.059 -0.015 0.000 1.154 234 L HN 0.378 nan 8.230 nan 0.000 0.462 235 R N 5.894 126.387 120.500 -0.013 0.000 2.494 235 R HA 0.704 4.988 4.340 -0.094 0.000 0.305 235 R C -1.242 175.060 176.300 0.002 0.000 0.959 235 R CA -0.724 55.361 56.100 -0.025 0.000 0.864 235 R CB 1.477 31.747 30.300 -0.050 0.000 1.159 235 R HN 0.622 nan 8.270 nan 0.000 0.446 236 L N 3.512 124.759 121.223 0.040 0.000 2.354 236 L HA 0.566 4.850 4.340 -0.094 0.000 0.269 236 L C -2.322 174.595 176.870 0.079 0.000 1.005 236 L CA -2.742 52.155 54.840 0.095 0.000 0.819 236 L CB 2.246 44.424 42.059 0.198 0.000 1.311 236 L HN 0.287 nan 8.230 nan 0.000 0.423 237 P HA 0.005 nan 4.420 nan 0.000 0.268 237 P C 0.215 177.599 177.300 0.140 0.000 1.208 237 P CA -0.202 62.947 63.100 0.082 0.000 0.777 237 P CB 0.717 32.491 31.700 0.123 0.000 0.875 238 K N 3.210 123.676 120.400 0.110 0.000 2.032 238 K HA -0.295 3.968 4.320 -0.094 0.000 0.218 238 K C 1.820 178.533 176.600 0.189 0.000 1.054 238 K CA 2.163 58.536 56.287 0.144 0.000 0.941 238 K CB -0.258 32.301 32.500 0.099 0.000 0.720 238 K HN 0.236 nan 8.250 nan 0.000 0.449 239 K N 0.041 120.521 120.400 0.133 0.000 2.032 239 K HA -0.133 4.131 4.320 -0.094 0.000 0.209 239 K C 1.956 178.619 176.600 0.106 0.000 1.048 239 K CA 1.721 58.062 56.287 0.091 0.000 0.927 239 K CB 0.004 32.525 32.500 0.035 0.000 0.712 239 K HN 0.086 nan 8.250 nan 0.000 0.441 240 V N 0.976 120.975 119.914 0.141 0.000 2.427 240 V HA -0.216 3.847 4.120 -0.094 0.000 0.248 240 V C 2.016 178.202 176.094 0.154 0.000 1.051 240 V CA 1.735 64.136 62.300 0.168 0.000 1.048 240 V CB -0.615 31.352 31.823 0.240 0.000 0.666 240 V HN 0.331 nan 8.190 nan 0.000 0.456 241 F N 1.421 121.403 119.950 0.054 0.000 2.134 241 F HA -0.177 4.294 4.527 -0.094 0.000 0.299 241 F C 2.314 178.142 175.800 0.047 0.000 1.097 241 F CA 2.064 60.093 58.000 0.049 0.000 1.264 241 F CB -0.168 38.861 39.000 0.049 0.000 1.001 241 F HN 0.220 nan 8.300 nan 0.000 0.479 242 E N 0.265 120.489 120.200 0.040 0.000 2.047 242 E HA -0.164 4.130 4.350 -0.094 0.000 0.191 242 E C 2.424 178.940 176.600 -0.141 0.000 0.987 242 E CA 1.005 57.358 56.400 -0.077 0.000 0.799 242 E CB -0.492 29.237 29.700 0.048 0.000 0.752 242 E HN 0.480 nan 8.360 nan 0.000 0.449 243 A N 1.564 124.346 122.820 -0.064 0.000 1.908 243 A HA -0.164 4.100 4.320 -0.094 0.000 0.218 243 A C 2.376 179.898 177.584 -0.104 0.000 1.181 243 A CA 1.839 53.839 52.037 -0.061 0.000 0.627 243 A CB -0.661 18.338 19.000 -0.002 0.000 0.818 243 A HN 0.298 nan 8.150 nan 0.000 0.445 244 A N -0.683 122.063 122.820 -0.124 0.000 1.873 244 A HA 0.036 4.300 4.320 -0.094 0.000 0.215 244 A C 2.226 179.688 177.584 -0.204 0.000 1.186 244 A CA 1.686 53.640 52.037 -0.138 0.000 0.616 244 A CB -0.962 17.967 19.000 -0.119 0.000 0.823 244 A HN 0.392 nan 8.150 nan 0.000 0.442 245 V N 0.546 120.248 119.914 -0.353 0.000 2.343 245 V HA -0.294 3.769 4.120 -0.094 0.000 0.247 245 V C 2.553 178.379 176.094 -0.447 0.000 1.051 245 V CA 2.447 64.486 62.300 -0.436 0.000 1.036 245 V CB -0.720 30.729 31.823 -0.623 0.000 0.654 245 V HN 0.733 nan 8.190 nan 0.000 0.451 246 K N 0.073 120.274 120.400 -0.331 0.000 2.032 246 K HA -0.243 4.020 4.320 -0.094 0.000 0.209 246 K C 2.479 178.948 176.600 -0.217 0.000 1.048 246 K CA 2.043 58.171 56.287 -0.265 0.000 0.927 246 K CB -0.415 31.982 32.500 -0.171 0.000 0.712 246 K HN 0.386 nan 8.250 nan 0.000 0.441 247 S N 0.316 115.919 115.700 -0.161 0.000 2.368 247 S HA -0.086 4.328 4.470 -0.094 0.000 0.225 247 S C 1.907 176.452 174.600 -0.092 0.000 1.030 247 S CA 1.270 59.409 58.200 -0.103 0.000 0.999 247 S CB -0.267 62.892 63.200 -0.068 0.000 0.844 247 S HN 0.383 nan 8.310 nan 0.000 0.459 248 I N 0.817 121.320 120.570 -0.112 0.000 2.353 248 I HA -0.135 3.978 4.170 -0.094 0.000 0.248 248 I C 2.562 178.627 176.117 -0.087 0.000 1.119 248 I CA 1.001 62.294 61.300 -0.011 0.000 1.417 248 I CB -0.295 37.763 38.000 0.097 0.000 1.078 248 I HN 0.267 nan 8.210 nan 0.000 0.421 249 K N 1.156 121.331 120.400 -0.374 0.000 2.009 249 K HA -0.174 4.090 4.320 -0.094 0.000 0.210 249 K C 2.313 178.834 176.600 -0.132 0.000 1.049 249 K CA 1.708 57.756 56.287 -0.398 0.000 0.929 249 K CB -0.315 31.827 32.500 -0.596 0.000 0.714 249 K HN 0.284 nan 8.250 nan 0.000 0.440 250 A N 1.358 124.102 122.820 -0.127 0.000 1.940 250 A HA -0.158 4.105 4.320 -0.094 0.000 0.219 250 A C 2.315 179.878 177.584 -0.036 0.000 1.176 250 A CA 1.990 53.987 52.037 -0.067 0.000 0.631 250 A CB -0.679 18.281 19.000 -0.067 0.000 0.814 250 A HN 0.383 nan 8.150 nan 0.000 0.446 251 A N -0.160 122.642 122.820 -0.029 0.000 2.015 251 A HA 0.041 4.304 4.320 -0.094 0.000 0.219 251 A C 2.084 179.639 177.584 -0.049 0.000 1.163 251 A CA 1.862 53.889 52.037 -0.016 0.000 0.646 251 A CB -0.515 18.497 19.000 0.021 0.000 0.806 251 A HN 1.056 nan 8.150 nan 0.000 0.448 252 S N -0.498 115.172 115.700 -0.050 0.000 2.601 252 S HA 0.110 4.524 4.470 -0.094 0.000 0.244 252 S C 1.201 175.854 174.600 0.088 0.000 1.001 252 S CA 0.531 58.671 58.200 -0.099 0.000 0.984 252 S CB -0.368 62.651 63.200 -0.300 0.000 0.842 252 S HN 0.673 nan 8.310 nan 0.000 0.474 253 S N 0.870 116.605 115.700 0.057 0.000 2.537 253 S HA -0.114 4.299 4.470 -0.094 0.000 0.240 253 S C 1.565 176.200 174.600 0.058 0.000 0.981 253 S CA 1.146 59.395 58.200 0.082 0.000 0.948 253 S CB -1.198 62.019 63.200 0.028 0.000 0.759 253 S HN 0.507 nan 8.310 nan 0.000 0.531 254 T N 2.283 116.851 114.554 0.024 0.000 2.665 254 T HA -0.092 4.201 4.350 -0.094 0.000 0.268 254 T C 0.800 175.495 174.700 -0.008 0.000 1.035 254 T CA 1.407 63.503 62.100 -0.006 0.000 1.151 254 T CB -0.224 68.621 68.868 -0.038 0.000 0.862 254 T HN 0.658 nan 8.240 nan 0.000 0.438 255 E N 0.431 120.636 120.200 0.009 0.000 2.239 255 E HA 0.481 4.775 4.350 -0.094 0.000 0.261 255 E C -0.456 176.039 176.600 -0.175 0.000 1.016 255 E CA -0.718 55.609 56.400 -0.123 0.000 0.882 255 E CB 1.503 31.073 29.700 -0.216 0.000 1.190 255 E HN 0.063 nan 8.360 nan 0.000 0.415 256 K N 1.444 121.624 120.400 -0.367 0.000 2.244 256 K HA 0.412 4.676 4.320 -0.094 0.000 0.260 256 K C -1.597 174.703 176.600 -0.501 0.000 0.951 256 K CA -0.369 55.784 56.287 -0.224 0.000 0.826 256 K CB 0.608 33.039 32.500 -0.116 0.000 1.108 256 K HN 0.258 nan 8.250 nan 0.000 0.433 257 F N 3.522 123.519 119.950 0.079 0.000 2.551 257 F HA 0.397 4.867 4.527 -0.094 0.000 0.316 257 F C -1.909 173.941 175.800 0.082 0.000 1.089 257 F CA -2.428 55.544 58.000 -0.048 0.000 0.915 257 F CB 1.314 40.212 39.000 -0.169 0.000 1.186 257 F HN 0.449 nan 8.300 nan 0.000 0.456 258 P HA 0.029 nan 4.420 nan 0.000 0.266 258 P C 0.198 177.689 177.300 0.317 0.000 1.195 258 P CA 0.132 63.343 63.100 0.185 0.000 0.768 258 P CB 0.763 32.527 31.700 0.105 0.000 0.838 259 D N 1.609 122.206 120.400 0.328 0.000 2.310 259 D HA -0.077 4.507 4.640 -0.094 0.000 0.212 259 D C 1.966 178.464 176.300 0.330 0.000 0.965 259 D CA 1.403 55.660 54.000 0.428 0.000 0.879 259 D CB -0.428 40.541 40.800 0.283 0.000 0.921 259 D HN 0.491 nan 8.370 nan 0.000 0.510 260 G N -0.820 108.117 108.800 0.228 0.000 2.534 260 G HA2 -0.203 3.700 3.960 -0.094 0.000 0.217 260 G HA3 -0.203 3.700 3.960 -0.094 0.000 0.217 260 G C 1.257 176.257 174.900 0.166 0.000 1.128 260 G CA 0.243 45.449 45.100 0.176 0.000 0.784 260 G HN 0.347 nan 8.290 nan 0.000 0.542 261 F N 0.431 120.365 119.950 -0.027 0.000 2.163 261 F HA 0.050 4.521 4.527 -0.094 0.000 0.297 261 F C 1.975 177.654 175.800 -0.202 0.000 1.094 261 F CA 0.781 58.668 58.000 -0.189 0.000 1.290 261 F CB -0.245 38.508 39.000 -0.412 0.000 1.017 261 F HN 0.213 nan 8.300 nan 0.000 0.483 262 W N 0.594 121.860 121.300 -0.057 0.000 2.825 262 W HA 0.065 4.668 4.660 -0.094 0.000 0.243 262 W C 1.246 177.863 176.519 0.163 0.000 1.293 262 W CA 0.209 57.439 57.345 -0.192 0.000 1.403 262 W CB -0.357 29.035 29.460 -0.114 0.000 1.134 262 W HN -0.000 nan 8.180 nan 0.000 0.666 263 L N 0.298 121.692 121.223 0.285 0.000 2.667 263 L HA 0.369 4.653 4.340 -0.094 0.000 0.232 263 L C 1.721 178.686 176.870 0.158 0.000 1.138 263 L CA 0.380 55.373 54.840 0.255 0.000 0.921 263 L CB -0.559 41.614 42.059 0.190 0.000 1.180 263 L HN 0.159 nan 8.230 nan 0.000 0.487 264 G N 0.654 109.521 108.800 0.112 0.000 2.179 264 G HA2 -0.292 3.611 3.960 -0.094 0.000 0.257 264 G HA3 -0.292 3.611 3.960 -0.094 0.000 0.257 264 G C 0.620 175.548 174.900 0.047 0.000 1.010 264 G CA 0.849 45.980 45.100 0.052 0.000 0.736 264 G HN 0.515 nan 8.290 nan 0.000 0.513 265 E N -0.520 119.717 120.200 0.062 0.000 2.075 265 E HA 0.114 4.407 4.350 -0.094 0.000 0.193 265 E C 1.199 177.847 176.600 0.079 0.000 0.950 265 E CA 0.106 56.547 56.400 0.068 0.000 0.859 265 E CB 0.073 29.818 29.700 0.076 0.000 0.846 265 E HN 0.641 nan 8.360 nan 0.000 0.467 266 Q N 1.698 121.562 119.800 0.106 0.000 2.293 266 Q HA 0.294 4.577 4.340 -0.094 0.000 0.251 266 Q C -0.383 175.735 176.000 0.197 0.000 0.930 266 Q CA -0.286 55.589 55.803 0.120 0.000 0.893 266 Q CB 0.974 29.782 28.738 0.116 0.000 1.215 266 Q HN 0.212 nan 8.270 nan 0.000 0.425 267 L N -0.506 120.796 121.223 0.131 0.000 2.307 267 L HA 0.707 4.991 4.340 -0.094 0.000 0.282 267 L C -0.305 176.576 176.870 0.018 0.000 1.051 267 L CA -1.053 53.878 54.840 0.152 0.000 0.804 267 L CB 0.917 43.018 42.059 0.069 0.000 1.197 267 L HN 0.309 nan 8.230 nan 0.000 0.431 268 V N 3.523 123.401 119.914 -0.060 0.000 2.644 268 V HA 0.534 4.597 4.120 -0.094 0.000 0.295 268 V C -0.171 175.650 176.094 -0.455 0.000 1.053 268 V CA -0.119 61.920 62.300 -0.434 0.000 0.987 268 V CB 1.480 32.802 31.823 -0.834 0.000 1.006 268 V HN 1.075 nan 8.190 nan 0.000 0.472 269 c N 5.121 123.345 118.600 -0.626 0.000 2.779 269 c HA 0.750 5.263 4.570 -0.094 0.000 0.314 269 c C -0.922 172.777 174.090 -0.651 0.000 1.231 269 c CA -1.058 54.998 56.329 -0.455 0.000 1.652 269 c CB 1.684 44.042 42.510 -0.253 0.000 2.198 269 c HN 0.930 nan 8.230 nan 0.000 0.483 270 W N 0.500 121.784 121.300 -0.026 0.000 3.083 270 W HA 0.404 5.008 4.660 -0.094 0.000 0.333 270 W C -0.395 176.102 176.519 -0.037 0.000 1.217 270 W CA -0.462 56.861 57.345 -0.037 0.000 1.170 270 W CB 1.171 30.610 29.460 -0.034 0.000 1.437 270 W HN 0.728 nan 8.180 nan 0.000 0.557 271 Q N 1.595 121.516 119.800 0.201 0.000 2.349 271 Q HA 0.311 4.595 4.340 -0.094 0.000 0.287 271 Q C 0.430 176.493 176.000 0.104 0.000 1.044 271 Q CA 0.198 56.063 55.803 0.103 0.000 0.918 271 Q CB 0.896 29.678 28.738 0.073 0.000 1.242 271 Q HN 0.444 nan 8.270 nan 0.000 0.405 272 A N 3.336 126.197 122.820 0.068 0.000 2.583 272 A HA 0.274 4.538 4.320 -0.094 0.000 0.249 272 A C 1.176 178.801 177.584 0.068 0.000 1.035 272 A CA 0.842 52.918 52.037 0.065 0.000 0.777 272 A CB -0.956 18.069 19.000 0.042 0.000 0.942 272 A HN 1.420 nan 8.150 nan 0.000 0.516 273 G N 1.919 110.771 108.800 0.086 0.000 2.143 273 G HA2 -0.208 3.695 3.960 -0.094 0.000 0.248 273 G HA3 -0.208 3.695 3.960 -0.094 0.000 0.248 273 G C 0.665 175.585 174.900 0.033 0.000 0.991 273 G CA 1.268 46.413 45.100 0.076 0.000 0.689 273 G HN 2.232 nan 8.290 nan 0.000 0.522 274 T N -2.729 111.828 114.554 0.005 0.000 3.084 274 T HA 0.409 4.703 4.350 -0.094 0.000 0.270 274 T C 0.796 175.329 174.700 -0.278 0.000 1.008 274 T CA 0.810 62.868 62.100 -0.069 0.000 0.900 274 T CB 0.490 69.357 68.868 -0.002 0.000 1.084 274 T HN 0.365 nan 8.240 nan 0.000 0.538 275 T N 5.897 120.215 114.554 -0.394 0.000 2.871 275 T HA 0.205 4.498 4.350 -0.094 0.000 0.296 275 T C -2.170 171.883 174.700 -1.078 0.000 0.998 275 T CA -0.537 60.965 62.100 -0.996 0.000 1.162 275 T CB 0.733 68.880 68.868 -1.201 0.000 0.947 275 T HN 0.220 nan 8.240 nan 0.000 0.536 276 P HA 0.148 nan 4.420 nan 0.000 0.220 276 P C 0.232 177.309 177.300 -0.372 0.000 1.806 276 P CA -0.413 62.314 63.100 -0.621 0.000 0.976 276 P CB -0.310 31.065 31.700 -0.542 0.000 1.952 277 W N 2.076 123.247 121.300 -0.216 0.000 2.325 277 W HA -0.293 4.310 4.660 -0.095 0.000 0.299 277 W C 2.022 178.504 176.519 -0.063 0.000 1.215 277 W CA 1.434 58.718 57.345 -0.102 0.000 1.244 277 W CB -1.383 27.975 29.460 -0.170 0.000 1.140 277 W HN 0.290 nan 8.180 nan 0.000 0.523 278 N N 1.545 120.250 118.700 0.008 0.000 2.348 278 N HA -0.207 4.477 4.740 -0.094 0.000 0.185 278 N C 1.375 176.845 175.510 -0.066 0.000 1.019 278 N CA 1.992 54.970 53.050 -0.120 0.000 0.880 278 N CB -1.190 37.109 38.487 -0.314 0.000 0.965 278 N HN 0.433 nan 8.380 nan 0.000 0.437 279 I N -4.531 115.973 120.570 -0.110 0.000 3.419 279 I HA 0.261 4.374 4.170 -0.094 0.000 0.286 279 I C -0.500 175.469 176.117 -0.247 0.000 1.268 279 I CA -0.185 60.989 61.300 -0.209 0.000 1.414 279 I CB -0.195 37.607 38.000 -0.331 0.000 1.074 279 I HN -0.181 nan 8.210 nan 0.000 0.457 280 F N 4.201 124.208 119.950 0.095 0.000 2.408 280 F HA 0.545 5.015 4.527 -0.093 0.000 0.344 280 F C -2.068 173.848 175.800 0.192 0.000 1.112 280 F CA -2.882 55.233 58.000 0.191 0.000 1.096 280 F CB 0.572 39.705 39.000 0.222 0.000 1.129 280 F HN -0.132 nan 8.300 nan 0.000 0.486 281 P HA 0.173 nan 4.420 nan 0.000 0.274 281 P C -0.681 176.811 177.300 0.319 0.000 1.231 281 P CA -0.275 62.984 63.100 0.265 0.000 0.790 281 P CB 1.429 33.241 31.700 0.187 0.000 0.951 282 V N 0.570 120.610 119.914 0.210 0.000 2.732 282 V HA 0.423 4.487 4.120 -0.094 0.000 0.297 282 V C 0.224 176.404 176.094 0.144 0.000 1.060 282 V CA -0.499 61.918 62.300 0.196 0.000 1.038 282 V CB 0.191 32.087 31.823 0.122 0.000 1.003 282 V HN 0.294 nan 8.190 nan 0.000 0.481 283 I N 2.961 123.610 120.570 0.132 0.000 2.404 283 I HA 0.437 4.551 4.170 -0.094 0.000 0.293 283 I C 0.115 176.222 176.117 -0.015 0.000 0.992 283 I CA -0.123 61.196 61.300 0.032 0.000 1.149 283 I CB 1.905 39.896 38.000 -0.015 0.000 1.315 283 I HN 0.680 nan 8.210 nan 0.000 0.446 284 S N 7.000 122.659 115.700 -0.068 0.000 2.456 284 S HA 0.586 5.000 4.470 -0.094 0.000 0.316 284 S C -0.394 174.079 174.600 -0.211 0.000 1.089 284 S CA -0.591 57.505 58.200 -0.173 0.000 1.101 284 S CB 0.881 63.967 63.200 -0.190 0.000 0.995 284 S HN 0.337 nan 8.310 nan 0.000 0.468 285 L N 4.045 125.078 121.223 -0.316 0.000 2.272 285 L HA 0.489 4.773 4.340 -0.094 0.000 0.289 285 L C -1.146 175.430 176.870 -0.490 0.000 1.032 285 L CA -0.787 53.854 54.840 -0.331 0.000 0.810 285 L CB 0.474 42.337 42.059 -0.327 0.000 1.205 285 L HN 0.579 nan 8.230 nan 0.000 0.422 286 Y N 3.942 123.976 120.300 -0.444 0.000 2.327 286 Y HA 0.489 4.983 4.550 -0.094 0.000 0.336 286 Y C 0.112 175.714 175.900 -0.496 0.000 1.035 286 Y CA -0.345 57.461 58.100 -0.490 0.000 1.165 286 Y CB 1.066 39.288 38.460 -0.397 0.000 1.181 286 Y HN 0.373 nan 8.280 nan 0.000 0.494 287 L N 4.351 125.195 121.223 -0.632 0.000 2.334 287 L HA 0.468 4.752 4.340 -0.094 0.000 0.276 287 L C 0.138 176.794 176.870 -0.356 0.000 1.014 287 L CA -1.054 53.450 54.840 -0.559 0.000 0.815 287 L CB 1.688 43.235 42.059 -0.852 0.000 1.268 287 L HN 0.634 nan 8.230 nan 0.000 0.428 288 M N 1.523 121.066 119.600 -0.097 0.000 2.245 288 M HA 0.148 4.572 4.480 -0.094 0.000 0.335 288 M C 0.468 176.871 176.300 0.172 0.000 1.155 288 M CA 0.576 55.904 55.300 0.046 0.000 1.055 288 M CB 0.646 33.294 32.600 0.080 0.000 1.670 288 M HN 0.743 nan 8.290 nan 0.000 0.447 289 G N 3.111 112.060 108.800 0.248 0.000 2.702 289 G HA2 0.290 4.193 3.960 -0.094 0.000 0.254 289 G HA3 0.290 4.193 3.960 -0.094 0.000 0.254 289 G C -0.082 174.986 174.900 0.280 0.000 1.380 289 G CA -0.335 45.001 45.100 0.394 0.000 1.042 289 G HN 0.869 nan 8.290 nan 0.000 0.557 290 E N -1.641 118.717 120.200 0.263 0.000 2.364 290 E HA 0.130 4.423 4.350 -0.094 0.000 0.196 290 E C 0.823 177.496 176.600 0.122 0.000 0.990 290 E CA 0.100 56.601 56.400 0.168 0.000 0.886 290 E CB 0.770 30.549 29.700 0.132 0.000 0.866 290 E HN 0.304 nan 8.360 nan 0.000 0.493 291 V N -1.663 118.333 119.914 0.138 0.000 3.103 291 V HA 0.408 4.471 4.120 -0.094 0.000 0.318 291 V C 0.218 176.373 176.094 0.101 0.000 1.114 291 V CA -1.066 61.295 62.300 0.101 0.000 1.020 291 V CB 1.584 33.461 31.823 0.091 0.000 1.085 291 V HN -0.191 nan 8.190 nan 0.000 0.446 292 T N 2.991 117.590 114.554 0.076 0.000 2.866 292 T HA 0.115 4.408 4.350 -0.094 0.000 0.293 292 T C 0.828 175.574 174.700 0.076 0.000 1.005 292 T CA 1.657 63.797 62.100 0.067 0.000 1.162 292 T CB -0.937 67.961 68.868 0.050 0.000 0.968 292 T HN 1.063 nan 8.240 nan 0.000 0.530 293 N N 0.634 119.378 118.700 0.074 0.000 2.708 293 N HA -0.184 4.500 4.740 -0.094 0.000 0.251 293 N C -0.095 175.476 175.510 0.101 0.000 1.123 293 N CA 0.360 53.455 53.050 0.075 0.000 0.739 293 N CB -0.307 38.216 38.487 0.060 0.000 1.113 293 N HN 0.593 nan 8.380 nan 0.000 0.561 294 Q N 1.419 121.297 119.800 0.130 0.000 2.331 294 Q HA 0.471 4.754 4.340 -0.094 0.000 0.267 294 Q C -0.696 175.435 176.000 0.219 0.000 1.006 294 Q CA -0.270 55.639 55.803 0.177 0.000 0.818 294 Q CB 1.764 30.620 28.738 0.196 0.000 1.276 294 Q HN 0.272 nan 8.270 nan 0.000 0.450 295 S N 3.068 118.912 115.700 0.241 0.000 2.751 295 S HA 0.894 5.308 4.470 -0.094 0.000 0.310 295 S C -0.455 174.340 174.600 0.325 0.000 1.128 295 S CA -0.632 57.707 58.200 0.232 0.000 0.931 295 S CB 1.253 64.539 63.200 0.143 0.000 1.177 295 S HN 0.563 nan 8.310 nan 0.000 0.530 296 F N -1.496 118.475 119.950 0.036 0.000 2.692 296 F HA 0.867 5.337 4.527 -0.095 0.000 0.320 296 F C -0.748 174.844 175.800 -0.347 0.000 1.123 296 F CA -1.375 56.519 58.000 -0.176 0.000 0.961 296 F CB 1.347 40.023 39.000 -0.540 0.000 1.383 296 F HN 0.931 nan 8.300 nan 0.000 0.483 297 R N 2.007 122.235 120.500 -0.454 0.000 2.750 297 R HA 0.829 5.112 4.340 -0.094 0.000 0.281 297 R C -1.482 174.516 176.300 -0.504 0.000 0.972 297 R CA -0.936 54.660 56.100 -0.840 0.000 0.912 297 R CB 2.475 31.893 30.300 -1.469 0.000 1.187 297 R HN 0.987 nan 8.270 nan 0.000 0.464 298 I N -0.647 119.579 120.570 -0.574 0.000 2.493 298 I HA 0.541 4.655 4.170 -0.094 0.000 0.298 298 I C -1.020 174.969 176.117 -0.213 0.000 0.998 298 I CA -0.769 60.268 61.300 -0.439 0.000 1.137 298 I CB 2.472 39.949 38.000 -0.872 0.000 1.310 298 I HN 0.523 nan 8.210 nan 0.000 0.445 299 T N 6.735 121.324 114.554 0.058 0.000 2.807 299 T HA 0.559 4.852 4.350 -0.094 0.000 0.279 299 T C -0.225 174.595 174.700 0.200 0.000 0.993 299 T CA -0.370 61.773 62.100 0.072 0.000 0.970 299 T CB 1.479 70.366 68.868 0.031 0.000 0.950 299 T HN 0.336 nan 8.240 nan 0.000 0.441 300 I N 4.340 125.001 120.570 0.152 0.000 2.330 300 I HA 0.362 4.476 4.170 -0.094 0.000 0.289 300 I C 0.283 176.499 176.117 0.166 0.000 1.001 300 I CA -0.830 60.576 61.300 0.176 0.000 1.193 300 I CB 0.767 38.893 38.000 0.209 0.000 1.345 300 I HN 0.494 nan 8.210 nan 0.000 0.461 301 L N 8.049 129.307 121.223 0.060 0.000 2.439 301 L HA 0.277 4.561 4.340 -0.094 0.000 0.261 301 L C -0.864 175.900 176.870 -0.175 0.000 1.153 301 L CA -1.346 53.480 54.840 -0.023 0.000 0.808 301 L CB 0.479 42.461 42.059 -0.128 0.000 1.126 301 L HN 0.340 nan 8.230 nan 0.000 0.460 302 P HA -0.178 nan 4.420 nan 0.000 0.219 302 P C 0.893 177.795 177.300 -0.664 0.000 1.146 302 P CA 1.120 63.712 63.100 -0.845 0.000 0.808 302 P CB 0.226 31.775 31.700 -0.251 0.000 0.779 303 Q N -0.465 118.947 119.800 -0.647 0.000 2.515 303 Q HA -0.132 4.151 4.340 -0.094 0.000 0.215 303 Q C 2.185 177.993 176.000 -0.321 0.000 0.983 303 Q CA 1.316 56.699 55.803 -0.699 0.000 0.905 303 Q CB -0.529 27.720 28.738 -0.816 0.000 0.961 303 Q HN 0.487 nan 8.270 nan 0.000 0.503 304 Q N -1.831 117.807 119.800 -0.271 0.000 2.387 304 Q HA 0.005 4.289 4.340 -0.094 0.000 0.212 304 Q C 0.749 176.748 176.000 -0.001 0.000 0.925 304 Q CA 0.516 56.263 55.803 -0.092 0.000 0.901 304 Q CB 0.367 29.090 28.738 -0.025 0.000 1.020 304 Q HN 0.662 nan 8.270 nan 0.000 0.545 305 Y N -1.365 118.932 120.300 -0.004 0.000 2.468 305 Y HA 0.427 4.920 4.550 -0.094 0.000 0.268 305 Y C -0.036 175.859 175.900 -0.007 0.000 1.177 305 Y CA -0.309 57.770 58.100 -0.034 0.000 1.265 305 Y CB 0.053 38.479 38.460 -0.058 0.000 1.103 305 Y HN -0.179 nan 8.280 nan 0.000 0.522 306 L N 3.071 124.256 121.223 -0.064 0.000 2.301 306 L HA 0.445 4.729 4.340 -0.094 0.000 0.278 306 L C -0.071 176.925 176.870 0.210 0.000 1.022 306 L CA -0.630 54.257 54.840 0.079 0.000 0.854 306 L CB 1.189 43.180 42.059 -0.114 0.000 1.226 306 L HN 0.133 nan 8.230 nan 0.000 0.429 307 R N 5.701 126.341 120.500 0.234 0.000 2.265 307 R HA 0.334 4.617 4.340 -0.094 0.000 0.314 307 R C -2.316 174.169 176.300 0.308 0.000 1.053 307 R CA -1.432 54.804 56.100 0.227 0.000 0.931 307 R CB 1.024 31.405 30.300 0.135 0.000 1.024 307 R HN 0.211 nan 8.270 nan 0.000 0.457 308 P HA 0.002 nan 4.420 nan 0.000 0.271 308 P C -0.834 176.481 177.300 0.026 0.000 1.220 308 P CA -0.062 63.109 63.100 0.118 0.000 0.768 308 P CB 1.139 32.914 31.700 0.124 0.000 0.848 309 V N 0.172 120.056 119.914 -0.050 0.000 3.040 309 V HA 0.502 4.566 4.120 -0.094 0.000 0.312 309 V C -0.107 175.947 176.094 -0.066 0.000 1.115 309 V CA -1.223 61.059 62.300 -0.031 0.000 0.998 309 V CB 2.080 33.904 31.823 0.001 0.000 1.042 309 V HN 0.278 nan 8.190 nan 0.000 0.433 310 E N 1.616 121.789 120.200 -0.044 0.000 2.414 310 E HA 0.105 4.398 4.350 -0.094 0.000 0.263 310 E C -0.569 176.000 176.600 -0.052 0.000 1.000 310 E CA 0.245 56.617 56.400 -0.047 0.000 0.914 310 E CB 0.824 30.504 29.700 -0.033 0.000 0.948 310 E HN 0.937 nan 8.360 nan 0.000 0.444 311 D N 1.221 121.586 120.400 -0.059 0.000 2.425 311 D HA -0.047 4.537 4.640 -0.094 0.000 0.247 311 D C 1.118 177.392 176.300 -0.043 0.000 1.147 311 D CA -0.189 53.776 54.000 -0.059 0.000 0.879 311 D CB 0.863 41.627 40.800 -0.060 0.000 1.179 311 D HN 0.197 nan 8.370 nan 0.000 0.456 312 V N 1.516 121.406 119.914 -0.040 0.000 3.444 312 V HA 0.291 4.354 4.120 -0.094 0.000 0.271 312 V C 0.760 176.837 176.094 -0.028 0.000 1.188 312 V CA 0.993 63.275 62.300 -0.029 0.000 1.168 312 V CB -1.432 30.376 31.823 -0.025 0.000 0.810 312 V HN 0.541 nan 8.190 nan 0.000 0.500 313 A N -0.002 122.798 122.820 -0.033 0.000 3.042 313 A HA 0.689 4.952 4.320 -0.094 0.000 0.229 313 A C 0.668 178.235 177.584 -0.027 0.000 1.185 313 A CA 0.312 52.331 52.037 -0.029 0.000 0.844 313 A CB 0.823 19.803 19.000 -0.034 0.000 1.403 313 A HN 0.152 nan 8.150 nan 0.000 0.555 314 T N 1.028 115.567 114.554 -0.025 0.000 3.260 314 T HA 0.386 4.679 4.350 -0.094 0.000 0.254 314 T C -0.280 174.406 174.700 -0.023 0.000 0.951 314 T CA 0.146 62.233 62.100 -0.021 0.000 0.918 314 T CB -1.128 67.729 68.868 -0.017 0.000 1.098 314 T HN 0.461 nan 8.240 nan 0.000 0.563 315 S N 1.588 117.271 115.700 -0.029 0.000 2.525 315 S HA 0.279 4.693 4.470 -0.094 0.000 0.278 315 S C 0.749 175.333 174.600 -0.027 0.000 1.234 315 S CA -0.690 57.493 58.200 -0.029 0.000 1.058 315 S CB 1.513 64.689 63.200 -0.040 0.000 0.983 315 S HN 0.522 nan 8.310 nan 0.000 0.495 316 Q N 1.006 120.795 119.800 -0.018 0.000 2.253 316 Q HA 0.093 4.377 4.340 -0.094 0.000 0.210 316 Q C -0.751 175.245 176.000 -0.008 0.000 0.907 316 Q CA 0.019 55.815 55.803 -0.012 0.000 0.948 316 Q CB -0.087 28.649 28.738 -0.004 0.000 1.033 316 Q HN 0.601 nan 8.270 nan 0.000 0.471 317 D N 0.666 121.055 120.400 -0.018 0.000 2.354 317 D HA 0.104 4.687 4.640 -0.094 0.000 0.247 317 D C -0.572 175.707 176.300 -0.034 0.000 1.138 317 D CA -0.120 53.874 54.000 -0.009 0.000 0.958 317 D CB 0.767 41.552 40.800 -0.024 0.000 1.144 317 D HN -0.095 nan 8.370 nan 0.000 0.458 318 D N 0.418 120.817 120.400 -0.002 0.000 2.313 318 D HA 0.257 4.841 4.640 -0.094 0.000 0.239 318 D C -0.626 175.524 176.300 -0.249 0.000 1.142 318 D CA -0.196 53.738 54.000 -0.110 0.000 0.847 318 D CB 0.478 41.317 40.800 0.064 0.000 1.082 318 D HN 0.193 nan 8.370 nan 0.000 0.480 319 c N 2.861 121.183 118.600 -0.463 0.000 2.493 319 c HA 0.650 5.164 4.570 -0.094 0.000 0.326 319 c C -0.590 173.150 174.090 -0.584 0.000 1.200 319 c CA -0.797 55.303 56.329 -0.381 0.000 1.739 319 c CB 0.056 42.449 42.510 -0.195 0.000 2.300 319 c HN 0.530 nan 8.230 nan 0.000 0.500 320 Y N 0.019 120.375 120.300 0.094 0.000 2.562 320 Y HA 0.534 5.028 4.550 -0.094 0.000 0.345 320 Y C 0.072 176.107 175.900 0.226 0.000 1.045 320 Y CA -0.913 57.289 58.100 0.170 0.000 1.028 320 Y CB 1.308 39.910 38.460 0.237 0.000 1.297 320 Y HN 0.459 nan 8.280 nan 0.000 0.463 321 K N 1.325 121.933 120.400 0.346 0.000 2.156 321 K HA 0.370 4.633 4.320 -0.094 0.000 0.254 321 K C -1.364 175.352 176.600 0.194 0.000 0.950 321 K CA -0.969 55.469 56.287 0.251 0.000 0.849 321 K CB 1.627 34.206 32.500 0.131 0.000 1.100 321 K HN 0.518 nan 8.250 nan 0.000 0.434 322 F N 2.005 121.766 119.950 -0.315 0.000 2.494 322 F HA 0.132 4.603 4.527 -0.094 0.000 0.369 322 F C 0.441 176.190 175.800 -0.086 0.000 1.098 322 F CA -0.569 57.211 58.000 -0.366 0.000 1.154 322 F CB 0.359 38.819 39.000 -0.901 0.000 1.103 322 F HN 0.604 nan 8.300 nan 0.000 0.549 323 A N 7.833 130.504 122.820 -0.248 0.000 2.684 323 A HA 0.403 4.666 4.320 -0.094 0.000 0.288 323 A C 0.092 177.491 177.584 -0.308 0.000 1.337 323 A CA -0.241 51.688 52.037 -0.180 0.000 0.946 323 A CB -0.994 17.995 19.000 -0.019 0.000 1.093 323 A HN 0.607 nan 8.150 nan 0.000 0.543 324 I N 1.367 121.510 120.570 -0.712 0.000 2.406 324 I HA 0.383 4.497 4.170 -0.094 0.000 0.290 324 I C 0.077 176.112 176.117 -0.136 0.000 0.999 324 I CA -0.355 60.665 61.300 -0.467 0.000 1.124 324 I CB 2.153 39.755 38.000 -0.664 0.000 1.289 324 I HN 0.323 nan 8.210 nan 0.000 0.441 325 S N 4.493 120.175 115.700 -0.029 0.000 2.661 325 S HA 0.485 4.898 4.470 -0.094 0.000 0.285 325 S C -0.857 173.457 174.600 -0.476 0.000 1.138 325 S CA -0.896 57.199 58.200 -0.176 0.000 0.855 325 S CB 2.024 65.136 63.200 -0.146 0.000 1.136 325 S HN 0.638 nan 8.310 nan 0.000 0.484 326 Q N 0.474 119.718 119.800 -0.927 0.000 2.299 326 Q HA 0.560 4.844 4.340 -0.094 0.000 0.246 326 Q C -0.662 175.144 176.000 -0.324 0.000 0.935 326 Q CA -0.244 55.074 55.803 -0.809 0.000 0.887 326 Q CB 1.030 29.251 28.738 -0.862 0.000 1.223 326 Q HN 0.767 nan 8.270 nan 0.000 0.439 327 S N 0.768 116.354 115.700 -0.191 0.000 2.548 327 S HA 0.411 4.825 4.470 -0.094 0.000 0.286 327 S C -0.249 174.289 174.600 -0.104 0.000 1.098 327 S CA -0.238 57.888 58.200 -0.124 0.000 0.930 327 S CB 1.553 64.694 63.200 -0.098 0.000 1.070 327 S HN 0.708 nan 8.310 nan 0.000 0.480 328 S N 1.055 116.693 115.700 -0.104 0.000 2.578 328 S HA 0.153 4.566 4.470 -0.094 0.000 0.231 328 S C 0.715 175.218 174.600 -0.161 0.000 0.994 328 S CA 0.364 58.497 58.200 -0.112 0.000 0.956 328 S CB -0.136 63.019 63.200 -0.075 0.000 0.870 328 S HN 0.877 nan 8.310 nan 0.000 0.494 329 T N -2.134 112.324 114.554 -0.159 0.000 3.231 329 T HA 0.631 4.925 4.350 -0.094 0.000 0.292 329 T C 0.804 175.378 174.700 -0.210 0.000 1.001 329 T CA 0.054 62.046 62.100 -0.181 0.000 0.920 329 T CB 0.219 69.006 68.868 -0.135 0.000 1.140 329 T HN 1.258 nan 8.240 nan 0.000 0.525 330 G N 0.959 109.638 108.800 -0.202 0.000 2.525 330 G HA2 0.070 3.974 3.960 -0.094 0.000 0.685 330 G HA3 0.070 3.974 3.960 -0.094 0.000 0.685 330 G C -0.582 174.261 174.900 -0.095 0.000 1.290 330 G CA -0.682 44.321 45.100 -0.161 0.000 0.915 330 G HN 0.393 nan 8.290 nan 0.000 0.548 331 T N 0.104 114.630 114.554 -0.047 0.000 2.901 331 T HA 0.488 4.781 4.350 -0.094 0.000 0.301 331 T C 0.361 175.034 174.700 -0.045 0.000 1.012 331 T CA 0.117 62.206 62.100 -0.019 0.000 1.135 331 T CB 1.304 70.182 68.868 0.018 0.000 0.936 331 T HN 1.096 nan 8.240 nan 0.000 0.539 332 V N 4.986 124.881 119.914 -0.032 0.000 2.444 332 V HA 0.343 4.406 4.120 -0.094 0.000 0.294 332 V C -0.047 176.056 176.094 0.016 0.000 1.022 332 V CA -0.738 61.550 62.300 -0.021 0.000 0.850 332 V CB 1.506 33.311 31.823 -0.031 0.000 0.992 332 V HN 0.890 nan 8.190 nan 0.000 0.426 333 M N 4.630 124.259 119.600 0.048 0.000 2.435 333 M HA 0.419 4.842 4.480 -0.094 0.000 0.344 333 M C 0.894 177.256 176.300 0.104 0.000 1.329 333 M CA 0.101 55.447 55.300 0.077 0.000 1.320 333 M CB 0.683 33.342 32.600 0.099 0.000 1.309 333 M HN 0.810 nan 8.290 nan 0.000 0.451 334 G N 0.900 109.751 108.800 0.085 0.000 2.509 334 G HA2 0.506 4.410 3.960 -0.094 0.000 0.269 334 G HA3 0.506 4.410 3.960 -0.094 0.000 0.269 334 G C 0.867 175.836 174.900 0.115 0.000 1.416 334 G CA -0.065 45.090 45.100 0.091 0.000 1.052 334 G HN 0.706 nan 8.290 nan 0.000 0.542 335 A N -1.149 121.742 122.820 0.118 0.000 1.978 335 A HA -0.033 4.230 4.320 -0.094 0.000 0.220 335 A C 2.552 180.218 177.584 0.136 0.000 1.170 335 A CA 2.823 54.944 52.037 0.141 0.000 0.636 335 A CB -0.915 18.222 19.000 0.228 0.000 0.810 335 A HN 1.266 nan 8.150 nan 0.000 0.448 336 V N -1.899 118.086 119.914 0.118 0.000 2.407 336 V HA -0.197 3.867 4.120 -0.094 0.000 0.248 336 V C 2.114 178.281 176.094 0.121 0.000 1.055 336 V CA 1.673 64.037 62.300 0.107 0.000 1.049 336 V CB -0.934 30.944 31.823 0.090 0.000 0.662 336 V HN 0.416 nan 8.190 nan 0.000 0.455 337 I N -0.133 120.527 120.570 0.149 0.000 2.286 337 I HA -0.086 4.028 4.170 -0.094 0.000 0.245 337 I C 2.683 178.997 176.117 0.329 0.000 1.104 337 I CA 1.786 63.221 61.300 0.226 0.000 1.397 337 I CB -1.042 37.073 38.000 0.193 0.000 1.072 337 I HN 0.323 nan 8.210 nan 0.000 0.417 338 M N 0.203 119.958 119.600 0.258 0.000 2.229 338 M HA -0.115 4.309 4.480 -0.094 0.000 0.264 338 M C 0.508 176.906 176.300 0.163 0.000 1.063 338 M CA 0.941 56.401 55.300 0.267 0.000 1.114 338 M CB -0.395 32.297 32.600 0.153 0.000 1.387 338 M HN 0.128 nan 8.290 nan 0.000 0.420 339 E N 0.294 120.539 120.200 0.075 0.000 2.415 339 E HA 0.156 4.450 4.350 -0.094 0.000 0.263 339 E C 0.948 177.487 176.600 -0.101 0.000 0.995 339 E CA 0.510 56.916 56.400 0.008 0.000 0.915 339 E CB 0.291 30.017 29.700 0.043 0.000 0.951 339 E HN 0.488 nan 8.360 nan 0.000 0.449 340 G N 2.755 111.488 108.800 -0.112 0.000 2.199 340 G HA2 -0.292 3.612 3.960 -0.094 0.000 0.254 340 G HA3 -0.292 3.612 3.960 -0.094 0.000 0.254 340 G C -0.121 174.459 174.900 -0.534 0.000 0.982 340 G CA -0.247 44.692 45.100 -0.268 0.000 0.632 340 G HN 0.447 nan 8.290 nan 0.000 0.529 341 F N -0.675 119.347 119.950 0.120 0.000 2.546 341 F HA 0.653 5.124 4.527 -0.094 0.000 0.320 341 F C 0.052 175.929 175.800 0.128 0.000 1.076 341 F CA -1.629 56.452 58.000 0.134 0.000 0.928 341 F CB 1.396 40.524 39.000 0.214 0.000 1.189 341 F HN 0.023 nan 8.300 nan 0.000 0.465 342 Y N 2.778 123.166 120.300 0.146 0.000 2.365 342 Y HA 0.585 5.078 4.550 -0.095 0.000 0.340 342 Y C -0.900 174.898 175.900 -0.170 0.000 1.016 342 Y CA -1.154 56.937 58.100 -0.016 0.000 1.196 342 Y CB 0.774 39.210 38.460 -0.040 0.000 1.167 342 Y HN 0.288 nan 8.280 nan 0.000 0.509 343 V N 7.391 127.003 119.914 -0.503 0.000 2.409 343 V HA 0.372 4.436 4.120 -0.094 0.000 0.291 343 V C -0.759 174.787 176.094 -0.912 0.000 1.020 343 V CA -1.029 60.795 62.300 -0.794 0.000 0.848 343 V CB 1.438 32.862 31.823 -0.666 0.000 0.990 343 V HN 0.547 nan 8.190 nan 0.000 0.430 344 V N 5.481 124.793 119.914 -1.004 0.000 2.347 344 V HA 0.425 4.488 4.120 -0.094 0.000 0.280 344 V C -0.450 175.145 176.094 -0.833 0.000 1.021 344 V CA -0.316 61.519 62.300 -0.775 0.000 0.847 344 V CB 1.091 32.578 31.823 -0.558 0.000 0.990 344 V HN 0.711 nan 8.190 nan 0.000 0.444 345 F N 2.984 122.431 119.950 -0.838 0.000 2.451 345 F HA 0.288 4.759 4.527 -0.092 0.000 0.356 345 F C 0.764 176.196 175.800 -0.613 0.000 1.178 345 F CA -0.398 57.043 58.000 -0.932 0.000 1.210 345 F CB 0.513 38.412 39.000 -1.836 0.000 1.504 345 F HN 0.437 nan 8.300 nan 0.000 0.598 346 D N 2.997 123.270 120.400 -0.213 0.000 2.563 346 D HA 0.127 4.711 4.640 -0.094 0.000 0.222 346 D C 1.391 177.704 176.300 0.022 0.000 1.145 346 D CA -0.023 53.926 54.000 -0.086 0.000 1.001 346 D CB 0.229 40.985 40.800 -0.074 0.000 1.049 346 D HN 0.416 nan 8.370 nan 0.000 0.515 347 R N 1.359 121.909 120.500 0.084 0.000 2.120 347 R HA -0.100 4.184 4.340 -0.094 0.000 0.234 347 R C 2.071 178.479 176.300 0.180 0.000 1.123 347 R CA 1.427 57.670 56.100 0.237 0.000 0.975 347 R CB -0.019 30.463 30.300 0.303 0.000 0.866 347 R HN 0.343 nan 8.270 nan 0.000 0.446 348 A N 1.071 123.962 122.820 0.118 0.000 1.933 348 A HA -0.126 4.137 4.320 -0.094 0.000 0.218 348 A C 1.694 179.303 177.584 0.042 0.000 1.175 348 A CA 1.199 53.286 52.037 0.083 0.000 0.628 348 A CB -0.121 18.916 19.000 0.062 0.000 0.814 348 A HN 0.214 nan 8.150 nan 0.000 0.444 349 R N -1.135 119.370 120.500 0.009 0.000 2.507 349 R HA 0.202 4.485 4.340 -0.094 0.000 0.298 349 R C -0.539 175.758 176.300 -0.005 0.000 0.999 349 R CA -0.123 55.959 56.100 -0.030 0.000 1.082 349 R CB 0.167 30.399 30.300 -0.114 0.000 1.246 349 R HN 0.397 nan 8.270 nan 0.000 0.553 350 K N 1.702 122.136 120.400 0.056 0.000 3.257 350 K HA -0.242 4.022 4.320 -0.094 0.000 0.270 350 K C -0.688 175.968 176.600 0.093 0.000 0.984 350 K CA 0.979 57.323 56.287 0.095 0.000 0.739 350 K CB -1.219 31.317 32.500 0.061 0.000 1.351 350 K HN 0.479 nan 8.250 nan 0.000 0.463 351 R N -0.774 119.776 120.500 0.083 0.000 2.710 351 R HA 0.666 4.949 4.340 -0.094 0.000 0.270 351 R C -1.009 175.340 176.300 0.081 0.000 1.021 351 R CA -1.145 55.016 56.100 0.101 0.000 0.889 351 R CB 1.332 31.658 30.300 0.044 0.000 1.243 351 R HN 0.057 nan 8.270 nan 0.000 0.464 352 I N 1.114 121.736 120.570 0.086 0.000 2.433 352 I HA 0.467 4.581 4.170 -0.094 0.000 0.292 352 I C 0.117 176.135 176.117 -0.166 0.000 1.001 352 I CA -0.943 60.240 61.300 -0.195 0.000 1.119 352 I CB 2.263 40.057 38.000 -0.343 0.000 1.289 352 I HN 0.870 nan 8.210 nan 0.000 0.438 353 G N 5.215 113.696 108.800 -0.532 0.000 2.400 353 G HA2 0.719 4.623 3.960 -0.094 0.000 0.333 353 G HA3 0.719 4.623 3.960 -0.094 0.000 0.333 353 G C -1.333 173.024 174.900 -0.905 0.000 1.143 353 G CA -0.248 44.295 45.100 -0.928 0.000 0.914 353 G HN 0.340 nan 8.290 nan 0.000 0.480 354 F N 0.510 120.126 119.950 -0.557 0.000 2.540 354 F HA 0.730 5.200 4.527 -0.094 0.000 0.317 354 F C 0.401 176.028 175.800 -0.288 0.000 1.104 354 F CA -0.496 57.283 58.000 -0.369 0.000 0.913 354 F CB 2.796 41.623 39.000 -0.290 0.000 1.170 354 F HN 0.715 nan 8.300 nan 0.000 0.450 355 A N 1.633 124.476 122.820 0.038 0.000 2.572 355 A HA 0.727 4.991 4.320 -0.094 0.000 0.295 355 A C -1.390 176.396 177.584 0.336 0.000 1.072 355 A CA -0.836 51.271 52.037 0.115 0.000 0.691 355 A CB 1.125 20.041 19.000 -0.140 0.000 1.291 355 A HN 0.457 nan 8.150 nan 0.000 0.404 356 V N 1.752 121.849 119.914 0.304 0.000 2.557 356 V HA 0.195 4.259 4.120 -0.094 0.000 0.301 356 V C 1.230 177.389 176.094 0.109 0.000 1.026 356 V CA 0.561 62.972 62.300 0.186 0.000 1.137 356 V CB 1.052 32.867 31.823 -0.013 0.000 0.917 356 V HN 0.931 nan 8.190 nan 0.000 0.484 357 S N 4.004 119.727 115.700 0.039 0.000 2.580 357 S HA 0.408 4.822 4.470 -0.094 0.000 0.274 357 S C 1.343 175.933 174.600 -0.016 0.000 1.329 357 S CA -0.105 58.129 58.200 0.057 0.000 1.036 357 S CB 1.361 64.602 63.200 0.068 0.000 0.919 357 S HN 0.978 nan 8.310 nan 0.000 0.515 358 A N 2.682 125.504 122.820 0.003 0.000 2.070 358 A HA -0.053 4.210 4.320 -0.094 0.000 0.220 358 A C 1.702 179.344 177.584 0.096 0.000 1.159 358 A CA 1.350 53.393 52.037 0.010 0.000 0.656 358 A CB -1.083 17.897 19.000 -0.034 0.000 0.800 358 A HN 1.239 nan 8.150 nan 0.000 0.453 359 c N 0.361 119.019 118.600 0.097 0.000 2.361 359 c HA 0.545 5.058 4.570 -0.094 0.000 0.336 359 c C 0.340 174.523 174.090 0.155 0.000 1.406 359 c CA -0.819 55.579 56.329 0.115 0.000 1.763 359 c CB -2.086 40.459 42.510 0.059 0.000 2.761 359 c HN 0.577 nan 8.230 nan 0.000 0.566 360 H N -0.885 118.189 119.070 0.007 0.000 2.502 360 H HA 0.532 5.031 4.556 -0.094 0.000 0.327 360 H C -0.804 174.575 175.328 0.086 0.000 1.099 360 H CA -1.169 54.867 56.048 -0.020 0.000 1.323 360 H CB 1.027 30.734 29.762 -0.092 0.000 1.450 360 H HN 0.187 nan 8.280 nan 0.000 0.502 361 V N 7.082 126.916 119.914 -0.133 0.000 2.338 361 V HA 0.073 4.137 4.120 -0.094 0.000 0.255 361 V C 0.554 176.460 176.094 -0.313 0.000 1.082 361 V CA -0.335 61.827 62.300 -0.231 0.000 0.951 361 V CB -1.143 30.570 31.823 -0.184 0.000 1.102 361 V HN 0.889 nan 8.190 nan 0.000 0.489 362 H N 2.701 121.463 119.070 -0.512 0.000 2.595 362 H HA 0.681 5.181 4.556 -0.094 0.000 0.346 362 H C -0.398 174.769 175.328 -0.268 0.000 1.181 362 H CA -1.107 54.701 56.048 -0.400 0.000 1.242 362 H CB 1.859 31.363 29.762 -0.430 0.000 1.652 362 H HN 0.523 nan 8.280 nan 0.000 0.548 363 D N -0.210 120.098 120.400 -0.154 0.000 2.871 363 D HA 0.015 4.599 4.640 -0.094 0.000 0.223 363 D C 1.001 177.315 176.300 0.024 0.000 1.225 363 D CA 0.074 54.005 54.000 -0.115 0.000 1.188 363 D CB -0.003 40.750 40.800 -0.079 0.000 1.105 363 D HN 0.761 nan 8.370 nan 0.000 0.444 364 E N -1.727 118.555 120.200 0.138 0.000 2.474 364 E HA 0.159 4.452 4.350 -0.094 0.000 0.215 364 E C 1.543 178.171 176.600 0.047 0.000 0.867 364 E CA -0.210 56.241 56.400 0.085 0.000 1.135 364 E CB -0.227 29.492 29.700 0.032 0.000 1.147 364 E HN 0.216 nan 8.360 nan 0.000 0.534 365 F N 1.898 121.859 119.950 0.020 0.000 2.164 365 F HA 0.313 4.783 4.527 -0.094 0.000 0.287 365 F C 1.389 177.207 175.800 0.031 0.000 1.086 365 F CA 0.604 58.621 58.000 0.028 0.000 1.249 365 F CB 0.145 39.165 39.000 0.034 0.000 1.059 365 F HN -0.232 nan 8.300 nan 0.000 0.490 366 R N -1.277 119.365 120.500 0.236 0.000 2.919 366 R HA 0.600 4.884 4.340 -0.094 0.000 0.260 366 R C -0.877 175.485 176.300 0.104 0.000 1.067 366 R CA -0.655 55.529 56.100 0.140 0.000 1.003 366 R CB 1.868 32.239 30.300 0.118 0.000 1.192 366 R HN -0.111 nan 8.270 nan 0.000 0.488 367 T N -0.380 114.231 114.554 0.094 0.000 2.916 367 T HA 0.568 4.862 4.350 -0.094 0.000 0.305 367 T C -1.142 173.624 174.700 0.110 0.000 1.119 367 T CA -0.522 61.646 62.100 0.113 0.000 1.008 367 T CB 1.446 70.382 68.868 0.112 0.000 1.129 367 T HN 0.664 nan 8.240 nan 0.000 0.480 368 A N 2.296 125.205 122.820 0.148 0.000 2.511 368 A HA 0.675 4.938 4.320 -0.094 0.000 0.242 368 A C 0.463 178.114 177.584 0.112 0.000 1.069 368 A CA 0.223 52.311 52.037 0.086 0.000 0.763 368 A CB -0.439 18.525 19.000 -0.061 0.000 1.001 368 A HN 1.359 nan 8.150 nan 0.000 0.498 369 A N 1.762 124.702 122.820 0.199 0.000 2.498 369 A HA 0.682 4.945 4.320 -0.094 0.000 0.298 369 A C -1.019 176.700 177.584 0.225 0.000 1.075 369 A CA -0.472 51.670 52.037 0.175 0.000 0.714 369 A CB 1.645 20.698 19.000 0.088 0.000 1.299 369 A HN 1.271 nan 8.150 nan 0.000 0.407 370 V N 1.845 121.848 119.914 0.148 0.000 2.376 370 V HA 0.499 4.562 4.120 -0.094 0.000 0.287 370 V C -0.484 175.559 176.094 -0.086 0.000 1.015 370 V CA -0.281 62.031 62.300 0.020 0.000 0.834 370 V CB 1.028 32.908 31.823 0.096 0.000 1.001 370 V HN 0.953 nan 8.190 nan 0.000 0.428 371 E N 2.513 122.581 120.200 -0.220 0.000 2.293 371 E HA 0.846 5.140 4.350 -0.094 0.000 0.270 371 E C -0.008 176.281 176.600 -0.519 0.000 0.879 371 E CA -0.627 55.620 56.400 -0.254 0.000 0.756 371 E CB 2.854 32.551 29.700 -0.005 0.000 1.208 371 E HN 0.858 nan 8.360 nan 0.000 0.428 372 G N 1.640 109.963 108.800 -0.795 0.000 2.550 372 G HA2 0.484 4.388 3.960 -0.094 0.000 0.293 372 G HA3 0.484 4.388 3.960 -0.094 0.000 0.293 372 G C -2.889 171.742 174.900 -0.448 0.000 1.402 372 G CA -0.810 43.723 45.100 -0.945 0.000 0.784 372 G HN 0.375 nan 8.290 nan 0.000 0.482 373 P HA 0.740 nan 4.420 nan 0.000 0.281 373 P C -1.440 175.606 177.300 -0.423 0.000 1.264 373 P CA -0.421 62.587 63.100 -0.153 0.000 0.824 373 P CB 1.399 33.190 31.700 0.152 0.000 1.092 374 F N -1.207 118.767 119.950 0.039 0.000 2.611 374 F HA 0.435 4.905 4.527 -0.094 0.000 0.324 374 F C -0.031 175.808 175.800 0.065 0.000 1.061 374 F CA -0.993 57.044 58.000 0.061 0.000 0.954 374 F CB 1.894 40.964 39.000 0.116 0.000 1.301 374 F HN -0.070 nan 8.300 nan 0.000 0.482 375 V N 0.981 121.041 119.914 0.242 0.000 2.435 375 V HA 0.616 4.680 4.120 -0.094 0.000 0.290 375 V C -0.660 175.494 176.094 0.101 0.000 1.030 375 V CA -0.330 62.053 62.300 0.139 0.000 0.881 375 V CB 1.744 33.622 31.823 0.092 0.000 0.983 375 V HN 0.794 nan 8.190 nan 0.000 0.445 376 T N 5.974 120.572 114.554 0.074 0.000 2.991 376 T HA 0.562 4.856 4.350 -0.094 0.000 0.303 376 T C -0.589 174.130 174.700 0.032 0.000 1.015 376 T CA -0.444 61.673 62.100 0.028 0.000 1.007 376 T CB 1.256 70.132 68.868 0.014 0.000 1.034 376 T HN 0.320 nan 8.240 nan 0.000 0.446 377 L N 2.308 123.541 121.223 0.016 0.000 2.379 377 L HA 0.438 4.722 4.340 -0.094 0.000 0.269 377 L C 0.204 177.084 176.870 0.017 0.000 1.084 377 L CA -0.653 54.198 54.840 0.019 0.000 0.802 377 L CB 0.453 42.519 42.059 0.012 0.000 1.175 377 L HN 0.724 nan 8.230 nan 0.000 0.448 378 D N 1.798 122.211 120.400 0.020 0.000 2.723 378 D HA -0.214 4.370 4.640 -0.094 0.000 0.236 378 D C 1.068 177.383 176.300 0.025 0.000 1.138 378 D CA 0.751 54.762 54.000 0.019 0.000 0.676 378 D CB -0.464 40.342 40.800 0.009 0.000 1.069 378 D HN 0.606 nan 8.370 nan 0.000 0.430 379 M N -0.608 119.013 119.600 0.034 0.000 2.229 379 M HA -0.170 4.253 4.480 -0.094 0.000 0.264 379 M C 2.043 178.372 176.300 0.048 0.000 1.063 379 M CA 1.308 56.634 55.300 0.043 0.000 1.114 379 M CB -0.063 32.569 32.600 0.054 0.000 1.387 379 M HN -0.084 nan 8.290 nan 0.000 0.420 380 E N 0.915 121.140 120.200 0.043 0.000 2.204 380 E HA -0.176 4.118 4.350 -0.094 0.000 0.195 380 E C 1.212 177.835 176.600 0.039 0.000 0.990 380 E CA 1.131 57.556 56.400 0.042 0.000 0.821 380 E CB -0.191 29.528 29.700 0.032 0.000 0.750 380 E HN 0.361 nan 8.360 nan 0.000 0.477 381 D N -1.328 119.090 120.400 0.031 0.000 2.348 381 D HA -0.079 4.505 4.640 -0.094 0.000 0.216 381 D C 1.149 177.472 176.300 0.038 0.000 0.970 381 D CA 0.414 54.428 54.000 0.024 0.000 0.889 381 D CB -0.212 40.595 40.800 0.011 0.000 0.912 381 D HN 0.275 nan 8.370 nan 0.000 0.524 382 c N 0.595 119.228 118.600 0.054 0.000 2.500 382 c HA 0.206 4.720 4.570 -0.094 0.000 0.273 382 c C 1.613 175.771 174.090 0.112 0.000 1.428 382 c CA -0.349 56.025 56.329 0.075 0.000 1.766 382 c CB -0.987 41.576 42.510 0.089 0.000 1.817 382 c HN 0.211 nan 8.230 nan 0.000 0.543 383 G N -0.560 108.304 108.800 0.107 0.000 2.355 383 G HA2 0.379 4.283 3.960 -0.094 0.000 0.276 383 G HA3 0.379 4.283 3.960 -0.094 0.000 0.276 383 G C -0.738 174.260 174.900 0.163 0.000 1.198 383 G CA 0.017 45.202 45.100 0.141 0.000 0.876 383 G HN 0.418 nan 8.290 nan 0.000 0.478 384 Y N 3.310 123.670 120.300 0.100 0.000 2.346 384 Y HA 0.296 4.789 4.550 -0.094 0.000 0.330 384 Y C 0.368 176.323 175.900 0.092 0.000 1.178 384 Y CA -0.206 57.961 58.100 0.112 0.000 1.331 384 Y CB 0.669 39.240 38.460 0.186 0.000 1.253 384 Y HN 0.492 nan 8.280 nan 0.000 0.529 385 N N 0.000 118.267 118.700 -0.722 0.000 1.763 385 N HA 0.000 4.684 4.740 -0.094 0.000 0.220 385 N CA 0.000 52.723 53.050 -0.546 0.000 0.885 385 N CB 0.000 38.324 38.487 -0.271 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667