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 3dv5_1_A 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 0.000 176.663 176.600 0.106 0.000 1.382 1 E CA 0.000 56.453 56.400 0.088 0.000 0.976 1 E CB 0.000 29.757 29.700 0.095 0.000 0.812 2 M N 1.068 120.722 119.600 0.089 0.000 2.382 2 M HA 0.184 4.670 4.480 0.011 0.000 0.247 2 M C 0.423 176.758 176.300 0.058 0.000 1.104 2 M CA 0.210 55.566 55.300 0.093 0.000 1.030 2 M CB 1.150 33.812 32.600 0.104 0.000 1.424 2 M HN -0.189 nan 8.290 nan 0.000 0.486 3 V N 2.628 122.565 119.914 0.039 0.000 2.673 3 V HA -0.072 4.055 4.120 0.011 0.000 0.303 3 V C 0.368 176.455 176.094 -0.011 0.000 1.046 3 V CA 0.566 62.877 62.300 0.018 0.000 1.126 3 V CB 0.331 32.158 31.823 0.007 0.000 0.934 3 V HN 0.536 nan 8.190 nan 0.000 0.487 4 D N 2.559 122.952 120.400 -0.013 0.000 3.012 4 D HA -0.180 4.467 4.640 0.011 0.000 0.222 4 D C 0.978 177.238 176.300 -0.067 0.000 1.167 4 D CA 1.272 55.251 54.000 -0.036 0.000 0.854 4 D CB -1.098 39.673 40.800 -0.049 0.000 1.107 4 D HN 0.930 nan 8.370 nan 0.000 0.421 5 N N 0.279 118.954 118.700 -0.041 0.000 2.461 5 N HA -0.048 4.699 4.740 0.011 0.000 0.188 5 N C 0.370 175.868 175.510 -0.019 0.000 1.134 5 N CA 0.319 53.346 53.050 -0.038 0.000 0.878 5 N CB 0.066 38.589 38.487 0.059 0.000 0.972 5 N HN 0.361 nan 8.380 nan 0.000 0.456 6 L N 0.056 121.257 121.223 -0.036 0.000 2.334 6 L HA 0.592 4.939 4.340 0.011 0.000 0.273 6 L C 0.214 177.007 176.870 -0.129 0.000 1.013 6 L CA -0.904 53.898 54.840 -0.063 0.000 0.816 6 L CB 1.613 43.678 42.059 0.010 0.000 1.278 6 L HN -0.069 nan 8.230 nan 0.000 0.431 7 R N 0.904 121.174 120.500 -0.383 0.000 2.799 7 R HA 0.881 5.227 4.340 0.011 0.000 0.270 7 R C -0.597 175.249 176.300 -0.756 0.000 1.010 7 R CA -0.849 54.966 56.100 -0.475 0.000 0.916 7 R CB 2.185 32.215 30.300 -0.450 0.000 1.228 7 R HN 0.854 nan 8.270 nan 0.000 0.469 8 G N 0.412 108.953 108.800 -0.433 0.000 2.349 8 G HA2 0.342 4.308 3.960 0.011 0.000 0.294 8 G HA3 0.342 4.308 3.960 0.011 0.000 0.294 8 G C -1.725 173.087 174.900 -0.146 0.000 1.380 8 G CA -0.748 44.184 45.100 -0.280 0.000 0.811 8 G HN 0.226 nan 8.290 nan 0.000 0.519 9 K N 0.145 120.497 120.400 -0.080 0.000 2.316 9 K HA 0.623 4.950 4.320 0.011 0.000 0.251 9 K C -0.000 176.542 176.600 -0.097 0.000 0.934 9 K CA -0.651 55.602 56.287 -0.057 0.000 0.802 9 K CB 2.175 34.679 32.500 0.007 0.000 1.171 9 K HN 0.544 nan 8.250 nan 0.000 0.426 10 S N 0.863 116.519 115.700 -0.074 0.000 2.626 10 S HA 0.100 4.576 4.470 0.011 0.000 0.303 10 S C 1.164 175.751 174.600 -0.021 0.000 1.256 10 S CA 1.566 59.738 58.200 -0.047 0.000 1.069 10 S CB -0.502 62.694 63.200 -0.007 0.000 0.807 10 S HN 0.875 nan 8.310 nan 0.000 0.500 11 G N 4.098 112.892 108.800 -0.010 0.000 2.162 11 G HA2 -0.243 3.723 3.960 0.011 0.000 0.260 11 G HA3 -0.243 3.723 3.960 0.011 0.000 0.260 11 G C 0.307 175.223 174.900 0.027 0.000 0.976 11 G CA 0.685 45.794 45.100 0.016 0.000 0.655 11 G HN 0.756 nan 8.290 nan 0.000 0.533 12 Q N -0.546 119.269 119.800 0.026 0.000 2.112 12 Q HA 0.465 4.811 4.340 0.011 0.000 0.222 12 Q C 1.123 177.231 176.000 0.180 0.000 0.798 12 Q CA 0.163 56.043 55.803 0.128 0.000 1.060 12 Q CB 1.446 30.261 28.738 0.128 0.000 1.184 12 Q HN 1.659 nan 8.270 nan 0.000 0.475 13 G N 0.950 109.754 108.800 0.006 0.000 2.828 13 G HA2 -0.280 3.687 3.960 0.011 0.000 0.463 13 G HA3 -0.280 3.687 3.960 0.011 0.000 0.463 13 G C -1.219 173.572 174.900 -0.181 0.000 1.394 13 G CA -0.824 44.248 45.100 -0.047 0.000 0.862 13 G HN 0.188 nan 8.290 nan 0.000 0.540 14 Y N 0.073 120.326 120.300 -0.079 0.000 2.364 14 Y HA 0.665 5.221 4.550 0.010 0.000 0.340 14 Y C 0.521 176.357 175.900 -0.107 0.000 0.975 14 Y CA -0.402 57.629 58.100 -0.115 0.000 1.089 14 Y CB 1.943 40.334 38.460 -0.116 0.000 1.192 14 Y HN 0.821 nan 8.280 nan 0.000 0.454 15 Y N 0.424 120.755 120.300 0.052 0.000 2.570 15 Y HA 0.861 5.417 4.550 0.011 0.000 0.345 15 Y C -1.597 174.329 175.900 0.044 0.000 1.014 15 Y CA -1.766 56.334 58.100 0.001 0.000 1.063 15 Y CB 1.061 39.549 38.460 0.046 0.000 1.272 15 Y HN 0.429 nan 8.280 nan 0.000 0.477 16 V N 1.523 121.569 119.914 0.221 0.000 2.914 16 V HA 0.418 4.545 4.120 0.011 0.000 0.314 16 V C -0.832 175.383 176.094 0.201 0.000 1.084 16 V CA -0.877 61.514 62.300 0.151 0.000 0.963 16 V CB 1.850 33.697 31.823 0.041 0.000 1.025 16 V HN 0.996 nan 8.190 nan 0.000 0.432 17 E N 4.981 125.299 120.200 0.197 0.000 2.313 17 E HA 0.539 4.895 4.350 0.011 0.000 0.276 17 E C -0.805 175.836 176.600 0.069 0.000 1.031 17 E CA -0.259 56.237 56.400 0.161 0.000 0.857 17 E CB 0.976 30.793 29.700 0.194 0.000 1.040 17 E HN 0.693 nan 8.360 nan 0.000 0.408 18 M N 1.687 121.312 119.600 0.042 0.000 2.716 18 M HA 0.366 4.852 4.480 0.011 0.000 0.278 18 M C -0.875 175.433 176.300 0.013 0.000 1.281 18 M CA -0.933 54.365 55.300 -0.003 0.000 0.814 18 M CB 2.531 35.103 32.600 -0.047 0.000 1.719 18 M HN 0.602 nan 8.290 nan 0.000 0.457 19 T N -0.489 114.070 114.554 0.008 0.000 2.912 19 T HA 0.820 5.176 4.350 0.011 0.000 0.299 19 T C -0.910 173.806 174.700 0.027 0.000 1.052 19 T CA -0.801 61.310 62.100 0.018 0.000 0.996 19 T CB 1.668 70.546 68.868 0.016 0.000 1.070 19 T HN 0.760 nan 8.240 nan 0.000 0.465 20 V N -1.099 118.823 119.914 0.013 0.000 2.789 20 V HA 0.998 5.125 4.120 0.011 0.000 0.311 20 V C 0.476 176.619 176.094 0.082 0.000 1.073 20 V CA 0.142 62.443 62.300 0.000 0.000 0.921 20 V CB 0.700 32.385 31.823 -0.229 0.000 1.009 20 V HN 2.167 nan 8.190 nan 0.000 0.426 21 G N 3.046 111.926 108.800 0.133 0.000 2.796 21 G HA2 0.153 4.120 3.960 0.011 0.000 0.571 21 G HA3 0.153 4.120 3.960 0.011 0.000 0.571 21 G C -0.385 174.587 174.900 0.121 0.000 1.370 21 G CA -0.290 44.921 45.100 0.184 0.000 0.856 21 G HN 1.996 nan 8.290 nan 0.000 0.538 22 S N 2.073 117.840 115.700 0.113 0.000 2.733 22 S HA 0.692 5.169 4.470 0.011 0.000 0.294 22 S C -2.387 172.252 174.600 0.065 0.000 1.149 22 S CA -0.650 57.596 58.200 0.075 0.000 1.034 22 S CB 2.858 66.097 63.200 0.065 0.000 1.015 22 S HN 0.826 nan 8.310 nan 0.000 0.486 23 P HA 0.267 nan 4.420 nan 0.000 0.272 23 P C -2.881 174.450 177.300 0.051 0.000 1.223 23 P CA -1.558 61.567 63.100 0.041 0.000 0.784 23 P CB -0.767 30.949 31.700 0.026 0.000 0.923 24 P HA 0.055 nan 4.420 nan 0.000 0.260 24 P C -0.386 176.939 177.300 0.041 0.000 1.185 24 P CA 0.806 63.933 63.100 0.044 0.000 0.763 24 P CB 0.087 31.804 31.700 0.028 0.000 0.776 25 Q N 1.775 121.609 119.800 0.056 0.000 2.307 25 Q HA 0.307 4.653 4.340 0.011 0.000 0.262 25 Q C -0.248 175.773 176.000 0.034 0.000 0.961 25 Q CA -0.445 55.389 55.803 0.051 0.000 0.882 25 Q CB 1.195 29.994 28.738 0.101 0.000 1.264 25 Q HN 0.339 nan 8.270 nan 0.000 0.446 26 T N 3.858 118.426 114.554 0.023 0.000 2.817 26 T HA 0.514 4.870 4.350 0.011 0.000 0.293 26 T C -0.320 174.395 174.700 0.025 0.000 0.964 26 T CA -0.166 61.949 62.100 0.024 0.000 1.085 26 T CB 0.233 69.115 68.868 0.024 0.000 0.921 26 T HN 0.332 nan 8.240 nan 0.000 0.502 27 L N 3.340 124.583 121.223 0.033 0.000 2.434 27 L HA 0.485 4.831 4.340 0.011 0.000 0.260 27 L C -0.495 176.411 176.870 0.059 0.000 0.983 27 L CA -1.233 53.629 54.840 0.037 0.000 0.820 27 L CB 2.152 44.231 42.059 0.032 0.000 1.361 27 L HN 0.418 nan 8.230 nan 0.000 0.410 28 N N 2.838 121.564 118.700 0.043 0.000 2.434 28 N HA 0.502 5.249 4.740 0.011 0.000 0.272 28 N C -0.987 174.594 175.510 0.118 0.000 1.040 28 N CA -0.325 52.762 53.050 0.062 0.000 0.956 28 N CB 1.719 40.086 38.487 -0.200 0.000 1.108 28 N HN 0.312 nan 8.380 nan 0.000 0.481 29 I N 2.495 123.158 120.570 0.155 0.000 2.406 29 I HA 0.276 4.452 4.170 0.011 0.000 0.290 29 I C 0.332 176.469 176.117 0.033 0.000 0.999 29 I CA -0.875 60.495 61.300 0.116 0.000 1.124 29 I CB 1.504 39.564 38.000 0.099 0.000 1.289 29 I HN 0.284 nan 8.210 nan 0.000 0.441 30 L N 6.982 128.095 121.223 -0.183 0.000 2.455 30 L HA 0.162 4.508 4.340 0.011 0.000 0.272 30 L C -0.206 176.532 176.870 -0.220 0.000 1.174 30 L CA 0.153 54.750 54.840 -0.405 0.000 0.869 30 L CB 0.810 42.248 42.059 -1.035 0.000 1.130 30 L HN 0.336 nan 8.230 nan 0.000 0.474 31 V N 4.727 124.546 119.914 -0.158 0.000 2.368 31 V HA 0.239 4.365 4.120 0.011 0.000 0.266 31 V C -0.431 175.575 176.094 -0.147 0.000 1.045 31 V CA -0.265 61.944 62.300 -0.152 0.000 0.899 31 V CB 0.999 32.743 31.823 -0.131 0.000 1.006 31 V HN 0.733 nan 8.190 nan 0.000 0.470 32 D N 3.232 123.551 120.400 -0.135 0.000 2.469 32 D HA 0.235 4.882 4.640 0.011 0.000 0.251 32 D C 1.054 177.326 176.300 -0.047 0.000 1.173 32 D CA -0.206 53.748 54.000 -0.077 0.000 0.882 32 D CB 1.882 42.660 40.800 -0.037 0.000 1.129 32 D HN 0.564 nan 8.370 nan 0.000 0.549 33 T N -0.080 114.441 114.554 -0.054 0.000 3.148 33 T HA 0.143 4.500 4.350 0.011 0.000 0.253 33 T C 1.510 176.333 174.700 0.205 0.000 1.134 33 T CA 0.330 62.448 62.100 0.030 0.000 1.051 33 T CB 0.159 68.911 68.868 -0.193 0.000 0.959 33 T HN 0.303 nan 8.240 nan 0.000 0.525 34 G N 0.895 109.789 108.800 0.156 0.000 3.189 34 G HA2 0.436 4.402 3.960 0.011 0.000 0.225 34 G HA3 0.436 4.402 3.960 0.011 0.000 0.225 34 G C 0.303 175.347 174.900 0.239 0.000 1.159 34 G CA 0.112 45.347 45.100 0.225 0.000 0.763 34 G HN 0.778 nan 8.290 nan 0.000 0.549 35 S N -2.038 113.761 115.700 0.165 0.000 2.688 35 S HA 0.639 5.116 4.470 0.011 0.000 0.275 35 S C -0.116 174.533 174.600 0.083 0.000 1.175 35 S CA -0.292 57.995 58.200 0.145 0.000 0.818 35 S CB 1.757 65.154 63.200 0.327 0.000 1.157 35 S HN -0.045 nan 8.310 nan 0.000 0.482 36 S N 0.159 115.903 115.700 0.073 0.000 2.937 36 S HA 0.388 4.864 4.470 0.011 0.000 0.252 36 S C -0.636 174.047 174.600 0.138 0.000 1.022 36 S CA -0.474 57.770 58.200 0.073 0.000 1.079 36 S CB -0.402 62.810 63.200 0.020 0.000 1.035 36 S HN 0.669 nan 8.310 nan 0.000 0.594 37 N N 1.363 120.186 118.700 0.204 0.000 2.399 37 N HA 0.467 5.213 4.740 0.011 0.000 0.295 37 N C -1.314 174.408 175.510 0.352 0.000 1.048 37 N CA -0.440 52.777 53.050 0.279 0.000 0.886 37 N CB 1.086 39.782 38.487 0.348 0.000 1.185 37 N HN 0.310 nan 8.380 nan 0.000 0.487 38 F N 2.204 122.234 119.950 0.133 0.000 2.391 38 F HA 0.675 5.208 4.527 0.011 0.000 0.359 38 F C -0.392 175.410 175.800 0.004 0.000 1.122 38 F CA -0.632 57.398 58.000 0.050 0.000 1.120 38 F CB 0.388 39.415 39.000 0.045 0.000 1.142 38 F HN 0.458 nan 8.300 nan 0.000 0.483 39 A N 5.770 128.444 122.820 -0.244 0.000 2.515 39 A HA 0.733 5.059 4.320 0.011 0.000 0.298 39 A C -1.504 175.790 177.584 -0.483 0.000 1.059 39 A CA -0.523 51.182 52.037 -0.553 0.000 0.698 39 A CB 1.735 20.177 19.000 -0.931 0.000 1.289 39 A HN 0.995 nan 8.150 nan 0.000 0.404 40 V N -0.637 119.012 119.914 -0.442 0.000 2.925 40 V HA 0.921 5.047 4.120 0.011 0.000 0.311 40 V C 0.384 176.460 176.094 -0.030 0.000 1.104 40 V CA -0.244 61.950 62.300 -0.176 0.000 0.954 40 V CB 1.290 32.971 31.823 -0.238 0.000 1.022 40 V HN 1.811 nan 8.190 nan 0.000 0.427 41 G N 1.728 110.603 108.800 0.125 0.000 2.305 41 G HA2 0.508 4.474 3.960 0.011 0.000 0.243 41 G HA3 0.508 4.474 3.960 0.011 0.000 0.243 41 G C 0.529 175.467 174.900 0.065 0.000 1.288 41 G CA 0.209 45.351 45.100 0.069 0.000 0.901 41 G HN 1.979 nan 8.290 nan 0.000 0.516 42 A N 1.480 124.283 122.820 -0.029 0.000 2.624 42 A HA 0.781 5.107 4.320 0.011 0.000 0.287 42 A C 0.675 178.053 177.584 -0.343 0.000 1.087 42 A CA 0.719 52.744 52.037 -0.020 0.000 0.964 42 A CB 0.170 19.175 19.000 0.008 0.000 1.231 42 A HN 1.876 nan 8.150 nan 0.000 0.551 43 A N 0.031 122.452 122.820 -0.666 0.000 2.594 43 A HA 0.744 5.070 4.320 0.011 0.000 0.295 43 A C -3.289 173.738 177.584 -0.929 0.000 1.071 43 A CA -1.409 50.140 52.037 -0.815 0.000 0.685 43 A CB 0.579 19.387 19.000 -0.320 0.000 1.285 43 A HN 0.020 nan 8.150 nan 0.000 0.405 44 P HA 0.205 nan 4.420 nan 0.000 0.265 44 P C -0.734 176.477 177.300 -0.148 0.000 1.187 44 P CA 0.751 63.666 63.100 -0.309 0.000 0.766 44 P CB 0.172 31.808 31.700 -0.108 0.000 0.820 45 H N 2.524 121.486 119.070 -0.180 0.000 3.085 45 H HA 0.189 4.751 4.556 0.010 0.000 0.356 45 H C -2.211 173.016 175.328 -0.167 0.000 1.178 45 H CA -1.655 54.279 56.048 -0.189 0.000 1.214 45 H CB 1.777 31.398 29.762 -0.235 0.000 1.881 45 H HN 0.145 nan 8.280 nan 0.000 0.538 46 P HA -0.072 nan 4.420 nan 0.000 0.217 46 P C 0.894 178.294 177.300 0.167 0.000 1.148 46 P CA 1.459 64.421 63.100 -0.229 0.000 0.828 46 P CB 0.002 31.383 31.700 -0.533 0.000 0.783 47 F N -2.235 117.854 119.950 0.232 0.000 2.727 47 F HA 0.186 4.719 4.527 0.010 0.000 0.302 47 F C 0.848 176.524 175.800 -0.206 0.000 1.097 47 F CA -0.665 57.348 58.000 0.021 0.000 1.330 47 F CB 0.206 39.214 39.000 0.013 0.000 1.084 47 F HN -0.225 nan 8.300 nan 0.000 0.578 48 L N 0.590 121.809 121.223 -0.005 0.000 2.264 48 L HA 0.214 4.561 4.340 0.011 0.000 0.289 48 L C 0.936 177.815 176.870 0.015 0.000 1.044 48 L CA -0.251 54.481 54.840 -0.181 0.000 0.807 48 L CB 0.940 42.849 42.059 -0.250 0.000 1.192 48 L HN 0.227 nan 8.230 nan 0.000 0.425 49 H N 3.354 122.381 119.070 -0.073 0.000 2.529 49 H HA 0.037 4.600 4.556 0.011 0.000 0.277 49 H C 0.244 175.541 175.328 -0.052 0.000 0.999 49 H CA 0.168 56.183 56.048 -0.054 0.000 1.256 49 H CB 0.334 30.051 29.762 -0.074 0.000 1.402 49 H HN 0.545 nan 8.280 nan 0.000 0.566 50 R N -0.852 119.685 120.500 0.061 0.000 2.752 50 R HA 0.309 4.656 4.340 0.011 0.000 0.277 50 R C -1.995 174.331 176.300 0.043 0.000 1.024 50 R CA -1.049 55.035 56.100 -0.027 0.000 0.866 50 R CB 1.275 31.544 30.300 -0.052 0.000 1.278 50 R HN 0.078 nan 8.270 nan 0.000 0.473 51 Y N -2.543 117.737 120.300 -0.034 0.000 2.750 51 Y HA 0.514 5.070 4.550 0.011 0.000 0.335 51 Y C -1.762 174.169 175.900 0.052 0.000 1.252 51 Y CA -1.660 56.426 58.100 -0.023 0.000 1.064 51 Y CB 0.502 38.925 38.460 -0.062 0.000 1.321 51 Y HN 0.616 nan 8.280 nan 0.000 0.451 52 Y N 2.717 123.118 120.300 0.168 0.000 2.436 52 Y HA 0.392 4.949 4.550 0.011 0.000 0.336 52 Y C -0.558 175.403 175.900 0.101 0.000 1.049 52 Y CA -0.693 57.439 58.100 0.053 0.000 1.294 52 Y CB 0.925 39.379 38.460 -0.010 0.000 1.179 52 Y HN 0.671 nan 8.280 nan 0.000 0.520 53 Q N 7.072 126.792 119.800 -0.133 0.000 2.506 53 Q HA 0.289 4.636 4.340 0.011 0.000 0.242 53 Q C 0.919 176.618 176.000 -0.503 0.000 1.060 53 Q CA -0.430 55.221 55.803 -0.253 0.000 0.826 53 Q CB 1.025 29.672 28.738 -0.153 0.000 1.169 53 Q HN 0.806 nan 8.270 nan 0.000 0.521 54 R N 1.141 121.146 120.500 -0.825 0.000 2.105 54 R HA -0.221 4.126 4.340 0.011 0.000 0.239 54 R C 2.140 178.168 176.300 -0.453 0.000 1.135 54 R CA 1.681 57.219 56.100 -0.937 0.000 0.967 54 R CB 0.056 29.561 30.300 -1.326 0.000 0.861 54 R HN 0.623 nan 8.270 nan 0.000 0.442 55 Q N 0.963 120.588 119.800 -0.292 0.000 2.291 55 Q HA -0.153 4.194 4.340 0.011 0.000 0.206 55 Q C 1.515 177.471 176.000 -0.074 0.000 0.976 55 Q CA 1.435 57.159 55.803 -0.131 0.000 0.875 55 Q CB -0.132 28.549 28.738 -0.094 0.000 0.927 55 Q HN 0.441 nan 8.270 nan 0.000 0.450 56 L N 1.064 122.233 121.223 -0.091 0.000 2.592 56 L HA 0.229 4.576 4.340 0.011 0.000 0.227 56 L C 0.825 177.697 176.870 0.003 0.000 1.127 56 L CA -0.168 54.649 54.840 -0.039 0.000 0.884 56 L CB 0.341 42.372 42.059 -0.045 0.000 1.065 56 L HN 0.002 nan 8.230 nan 0.000 0.457 57 S N -0.480 115.230 115.700 0.017 0.000 2.474 57 S HA 0.187 4.664 4.470 0.011 0.000 0.321 57 S C 1.175 175.848 174.600 0.121 0.000 1.080 57 S CA -0.503 57.754 58.200 0.095 0.000 1.106 57 S CB 1.299 64.605 63.200 0.176 0.000 0.984 57 S HN 0.307 nan 8.310 nan 0.000 0.464 58 S N 3.052 118.808 115.700 0.093 0.000 2.474 58 S HA -0.086 4.391 4.470 0.011 0.000 0.235 58 S C 1.348 176.003 174.600 0.092 0.000 0.997 58 S CA 1.161 59.410 58.200 0.082 0.000 0.949 58 S CB -0.677 62.556 63.200 0.054 0.000 0.766 58 S HN 0.835 nan 8.310 nan 0.000 0.517 59 T N -2.377 112.248 114.554 0.118 0.000 3.069 59 T HA 0.227 4.584 4.350 0.011 0.000 0.252 59 T C 0.267 175.046 174.700 0.132 0.000 1.053 59 T CA -0.584 61.578 62.100 0.103 0.000 0.964 59 T CB -0.645 68.279 68.868 0.094 0.000 1.005 59 T HN 0.438 nan 8.240 nan 0.000 0.532 60 Y N 3.322 123.669 120.300 0.079 0.000 2.610 60 Y HA 0.364 4.920 4.550 0.011 0.000 0.332 60 Y C 0.072 176.010 175.900 0.062 0.000 1.201 60 Y CA -0.957 57.199 58.100 0.093 0.000 1.465 60 Y CB 0.388 38.887 38.460 0.065 0.000 1.283 60 Y HN 0.039 nan 8.280 nan 0.000 0.563 61 R N 4.956 124.923 120.500 -0.888 0.000 2.483 61 R HA 0.148 4.494 4.340 0.011 0.000 0.303 61 R C -1.550 174.212 176.300 -0.898 0.000 0.987 61 R CA -1.014 54.645 56.100 -0.733 0.000 0.881 61 R CB 1.085 31.217 30.300 -0.280 0.000 1.177 61 R HN 0.676 nan 8.270 nan 0.000 0.451 62 D N 3.030 122.968 120.400 -0.770 0.000 2.390 62 D HA 0.025 4.671 4.640 0.011 0.000 0.249 62 D C 0.648 176.885 176.300 -0.104 0.000 1.144 62 D CA 0.029 53.877 54.000 -0.254 0.000 0.880 62 D CB 1.079 41.888 40.800 0.014 0.000 1.182 62 D HN 0.491 nan 8.370 nan 0.000 0.451 63 L N 3.750 124.965 121.223 -0.014 0.000 2.592 63 L HA 0.176 4.523 4.340 0.011 0.000 0.227 63 L C 0.781 177.666 176.870 0.025 0.000 1.127 63 L CA -0.126 54.717 54.840 0.005 0.000 0.884 63 L CB -0.187 41.890 42.059 0.030 0.000 1.065 63 L HN 0.510 nan 8.230 nan 0.000 0.457 64 R N 0.734 121.258 120.500 0.040 0.000 3.333 64 R HA -0.208 4.139 4.340 0.011 0.000 0.256 64 R C -0.082 176.246 176.300 0.046 0.000 1.010 64 R CA 0.603 56.729 56.100 0.044 0.000 0.680 64 R CB -1.862 28.454 30.300 0.027 0.000 1.102 64 R HN 0.282 nan 8.270 nan 0.000 0.440 65 K N -0.167 120.269 120.400 0.060 0.000 2.543 65 K HA 0.449 4.776 4.320 0.011 0.000 0.255 65 K C -0.110 176.539 176.600 0.081 0.000 0.934 65 K CA -0.079 56.245 56.287 0.061 0.000 0.810 65 K CB 1.961 34.492 32.500 0.052 0.000 1.315 65 K HN 0.172 nan 8.250 nan 0.000 0.433 66 G N 1.081 109.931 108.800 0.084 0.000 2.528 66 G HA2 0.613 4.579 3.960 0.011 0.000 0.289 66 G HA3 0.613 4.579 3.960 0.011 0.000 0.289 66 G C -1.212 173.761 174.900 0.122 0.000 1.192 66 G CA -0.451 44.715 45.100 0.110 0.000 0.921 66 G HN 0.437 nan 8.290 nan 0.000 0.512 67 V N 0.108 120.121 119.914 0.164 0.000 3.147 67 V HA 0.748 4.874 4.120 0.011 0.000 0.299 67 V C -1.965 174.220 176.094 0.152 0.000 1.302 67 V CA -0.908 61.465 62.300 0.121 0.000 1.015 67 V CB 1.843 33.758 31.823 0.153 0.000 1.086 67 V HN 1.249 nan 8.190 nan 0.000 0.437 68 Y N 3.183 123.369 120.300 -0.189 0.000 2.544 68 Y HA 0.900 5.457 4.550 0.010 0.000 0.342 68 Y C -1.706 173.762 175.900 -0.720 0.000 1.062 68 Y CA -1.245 56.603 58.100 -0.419 0.000 1.023 68 Y CB 2.023 40.338 38.460 -0.242 0.000 1.308 68 Y HN 0.409 nan 8.280 nan 0.000 0.457 69 V N 4.065 123.311 119.914 -1.112 0.000 2.524 69 V HA 0.532 4.659 4.120 0.011 0.000 0.297 69 V C -2.695 172.852 176.094 -0.912 0.000 1.035 69 V CA -1.599 60.001 62.300 -1.168 0.000 0.867 69 V CB 2.360 33.251 31.823 -1.554 0.000 1.004 69 V HN 0.707 nan 8.190 nan 0.000 0.426 70 P HA 0.460 nan 4.420 nan 0.000 0.300 70 P C -1.350 175.749 177.300 -0.336 0.000 1.375 70 P CA -0.386 62.534 63.100 -0.299 0.000 0.864 70 P CB 0.949 32.594 31.700 -0.093 0.000 0.958 71 Y N 0.564 120.836 120.300 -0.046 0.000 2.436 71 Y HA 0.202 4.759 4.550 0.010 0.000 0.336 71 Y C 2.504 178.417 175.900 0.023 0.000 1.318 71 Y CA -0.102 58.005 58.100 0.013 0.000 1.493 71 Y CB -0.268 38.240 38.460 0.080 0.000 1.547 71 Y HN 0.194 nan 8.280 nan 0.000 0.549 72 T N -0.268 114.411 114.554 0.209 0.000 2.759 72 T HA -0.143 4.214 4.350 0.011 0.000 0.269 72 T C 0.015 174.779 174.700 0.107 0.000 1.042 72 T CA 1.430 63.593 62.100 0.105 0.000 1.140 72 T CB -0.233 68.673 68.868 0.064 0.000 0.864 72 T HN 0.424 nan 8.240 nan 0.000 0.455 73 Q N -0.645 119.246 119.800 0.151 0.000 2.263 73 Q HA 0.521 4.868 4.340 0.011 0.000 0.266 73 Q C -0.363 175.760 176.000 0.204 0.000 1.002 73 Q CA -0.523 55.360 55.803 0.134 0.000 0.790 73 Q CB 2.477 31.268 28.738 0.088 0.000 1.272 73 Q HN 0.422 nan 8.270 nan 0.000 0.435 74 G N 2.283 111.212 108.800 0.215 0.000 2.675 74 G HA2 -0.077 3.890 3.960 0.011 0.000 0.686 74 G HA3 -0.077 3.890 3.960 0.011 0.000 0.686 74 G C -1.245 173.872 174.900 0.360 0.000 1.215 74 G CA -0.453 44.828 45.100 0.302 0.000 0.777 74 G HN 0.661 nan 8.290 nan 0.000 0.638 75 K N -0.467 120.100 120.400 0.279 0.000 2.642 75 K HA 0.757 5.084 4.320 0.011 0.000 0.290 75 K C -0.662 175.936 176.600 -0.004 0.000 1.006 75 K CA -1.035 55.281 56.287 0.048 0.000 0.869 75 K CB 1.619 34.100 32.500 -0.032 0.000 1.499 75 K HN 1.634 nan 8.250 nan 0.000 0.403 76 W N 0.497 121.719 121.300 -0.129 0.000 3.042 76 W HA 0.579 5.246 4.660 0.012 0.000 0.342 76 W C -1.604 174.881 176.519 -0.058 0.000 1.240 76 W CA -0.735 56.510 57.345 -0.167 0.000 1.166 76 W CB 1.130 30.333 29.460 -0.429 0.000 1.469 76 W HN 0.915 nan 8.180 nan 0.000 0.579 77 E N 1.003 121.464 120.200 0.436 0.000 2.383 77 E HA 0.811 5.168 4.350 0.011 0.000 0.275 77 E C -0.664 176.185 176.600 0.415 0.000 0.918 77 E CA -0.798 55.824 56.400 0.370 0.000 0.764 77 E CB 2.481 32.284 29.700 0.171 0.000 1.252 77 E HN 0.817 nan 8.360 nan 0.000 0.449 78 G N 0.761 109.778 108.800 0.362 0.000 2.500 78 G HA2 0.364 4.330 3.960 0.011 0.000 0.299 78 G HA3 0.364 4.330 3.960 0.011 0.000 0.299 78 G C -1.636 173.373 174.900 0.181 0.000 1.242 78 G CA -0.615 44.620 45.100 0.225 0.000 0.859 78 G HN 0.552 nan 8.290 nan 0.000 0.481 79 E N -0.256 120.025 120.200 0.135 0.000 2.187 79 E HA 0.655 5.011 4.350 0.011 0.000 0.268 79 E C -0.519 176.167 176.600 0.144 0.000 0.896 79 E CA -0.608 55.870 56.400 0.129 0.000 0.766 79 E CB 1.440 31.204 29.700 0.107 0.000 1.142 79 E HN 0.453 nan 8.360 nan 0.000 0.408 80 L N 3.100 124.407 121.223 0.140 0.000 2.418 80 L HA 0.796 5.142 4.340 0.011 0.000 0.265 80 L C 0.822 177.784 176.870 0.154 0.000 1.143 80 L CA 0.172 55.095 54.840 0.137 0.000 0.809 80 L CB 1.138 43.262 42.059 0.109 0.000 1.124 80 L HN 0.765 nan 8.230 nan 0.000 0.456 81 G N 0.019 108.913 108.800 0.158 0.000 2.430 81 G HA2 0.536 4.503 3.960 0.011 0.000 0.300 81 G HA3 0.536 4.503 3.960 0.011 0.000 0.300 81 G C -1.316 173.658 174.900 0.124 0.000 1.330 81 G CA -0.018 45.160 45.100 0.131 0.000 0.813 81 G HN 0.618 nan 8.290 nan 0.000 0.487 82 T N -2.062 112.529 114.554 0.062 0.000 2.906 82 T HA 0.802 5.159 4.350 0.011 0.000 0.295 82 T C -1.473 173.316 174.700 0.149 0.000 1.075 82 T CA -0.608 61.552 62.100 0.101 0.000 1.005 82 T CB 2.999 71.895 68.868 0.047 0.000 1.136 82 T HN 0.736 nan 8.240 nan 0.000 0.498 83 D N -0.334 120.170 120.400 0.172 0.000 2.725 83 D HA 0.317 4.963 4.640 0.011 0.000 0.292 83 D C -1.114 175.278 176.300 0.154 0.000 1.288 83 D CA -0.621 53.494 54.000 0.192 0.000 0.784 83 D CB 1.732 42.709 40.800 0.294 0.000 1.308 83 D HN 0.679 nan 8.370 nan 0.000 0.429 84 L N 1.007 122.311 121.223 0.135 0.000 2.349 84 L HA 0.551 4.897 4.340 0.011 0.000 0.275 84 L C -0.159 176.784 176.870 0.123 0.000 1.115 84 L CA -0.599 54.307 54.840 0.110 0.000 0.820 84 L CB 1.240 43.349 42.059 0.082 0.000 1.135 84 L HN 0.087 nan 8.230 nan 0.000 0.445 85 V N 1.870 121.868 119.914 0.139 0.000 2.789 85 V HA 0.593 4.719 4.120 0.011 0.000 0.311 85 V C -0.366 175.799 176.094 0.118 0.000 1.073 85 V CA -0.457 61.931 62.300 0.145 0.000 0.921 85 V CB 2.202 34.166 31.823 0.236 0.000 1.009 85 V HN 0.842 nan 8.190 nan 0.000 0.426 86 S N 3.231 118.971 115.700 0.066 0.000 2.588 86 S HA 0.726 5.203 4.470 0.011 0.000 0.275 86 S C -0.956 173.649 174.600 0.009 0.000 1.130 86 S CA -0.561 57.667 58.200 0.047 0.000 0.855 86 S CB 1.987 65.202 63.200 0.025 0.000 1.116 86 S HN 0.557 nan 8.310 nan 0.000 0.472 87 I N 2.793 123.369 120.570 0.011 0.000 2.390 87 I HA 0.283 4.459 4.170 0.011 0.000 0.283 87 I C -1.988 174.107 176.117 -0.037 0.000 1.016 87 I CA -2.279 59.014 61.300 -0.011 0.000 1.151 87 I CB 1.847 39.855 38.000 0.015 0.000 1.293 87 I HN 0.399 nan 8.210 nan 0.000 0.458 88 P HA -0.186 nan 4.420 nan 0.000 0.214 88 P C 0.491 177.605 177.300 -0.310 0.000 1.163 88 P CA 1.533 64.487 63.100 -0.245 0.000 0.889 88 P CB 0.075 31.554 31.700 -0.368 0.000 0.790 89 H N -0.758 118.333 119.070 0.035 0.000 2.557 89 H HA 0.544 5.106 4.556 0.011 0.000 0.236 89 H C 0.987 176.339 175.328 0.039 0.000 1.676 89 H CA 0.161 56.231 56.048 0.036 0.000 1.197 89 H CB -0.417 29.366 29.762 0.036 0.000 1.604 89 H HN 0.140 nan 8.280 nan 0.000 0.509 90 G N 0.599 109.454 108.800 0.091 0.000 2.846 90 G HA2 0.308 4.274 3.960 0.011 0.000 0.299 90 G HA3 0.308 4.274 3.960 0.011 0.000 0.299 90 G C -2.791 172.150 174.900 0.069 0.000 1.242 90 G CA -1.228 43.925 45.100 0.088 0.000 0.800 90 G HN -0.031 nan 8.290 nan 0.000 0.538 91 P HA 0.118 nan 4.420 nan 0.000 0.266 91 P C -0.368 176.952 177.300 0.033 0.000 1.193 91 P CA 0.030 63.161 63.100 0.052 0.000 0.770 91 P CB 0.471 32.197 31.700 0.043 0.000 0.836 92 N N 1.912 120.628 118.700 0.027 0.000 3.259 92 N HA 0.213 4.959 4.740 0.011 0.000 0.308 92 N C -0.760 174.753 175.510 0.006 0.000 1.334 92 N CA -0.262 52.797 53.050 0.016 0.000 1.202 92 N CB -0.668 37.830 38.487 0.019 0.000 1.485 92 N HN 0.136 nan 8.380 nan 0.000 0.549 93 V N -2.684 117.232 119.914 0.002 0.000 3.160 93 V HA 0.731 4.857 4.120 0.011 0.000 0.310 93 V C -0.091 176.002 176.094 -0.001 0.000 1.181 93 V CA -0.814 61.479 62.300 -0.012 0.000 1.047 93 V CB 1.740 33.541 31.823 -0.037 0.000 1.068 93 V HN 0.048 nan 8.190 nan 0.000 0.441 94 T N 1.565 116.113 114.554 -0.009 0.000 2.893 94 T HA 0.815 5.172 4.350 0.011 0.000 0.293 94 T C -0.675 174.020 174.700 -0.009 0.000 1.027 94 T CA -0.279 61.827 62.100 0.010 0.000 0.988 94 T CB 1.579 70.456 68.868 0.014 0.000 1.043 94 T HN 1.723 nan 8.240 nan 0.000 0.461 95 V N 0.847 120.768 119.914 0.012 0.000 3.049 95 V HA 0.732 4.858 4.120 0.011 0.000 0.309 95 V C -0.695 175.417 176.094 0.029 0.000 1.148 95 V CA -1.501 60.785 62.300 -0.023 0.000 0.990 95 V CB 2.028 33.777 31.823 -0.123 0.000 1.039 95 V HN 0.854 nan 8.190 nan 0.000 0.430 96 R N 2.287 122.794 120.500 0.012 0.000 2.216 96 R HA 0.794 5.140 4.340 0.011 0.000 0.332 96 R C -0.187 176.149 176.300 0.060 0.000 1.056 96 R CA 0.493 56.622 56.100 0.049 0.000 0.901 96 R CB 0.770 31.087 30.300 0.028 0.000 1.039 96 R HN 1.310 nan 8.270 nan 0.000 0.456 97 A N 4.099 127.005 122.820 0.143 0.000 2.430 97 A HA 0.453 4.779 4.320 0.011 0.000 0.300 97 A C -1.010 176.711 177.584 0.230 0.000 1.124 97 A CA -1.079 51.076 52.037 0.197 0.000 0.766 97 A CB 1.256 20.478 19.000 0.370 0.000 1.328 97 A HN 0.770 nan 8.150 nan 0.000 0.424 98 N N 0.300 119.136 118.700 0.227 0.000 2.518 98 N HA 0.454 5.200 4.740 0.011 0.000 0.266 98 N C -0.884 174.775 175.510 0.247 0.000 1.196 98 N CA 0.559 53.728 53.050 0.198 0.000 0.947 98 N CB 0.671 39.258 38.487 0.166 0.000 1.098 98 N HN 0.515 nan 8.380 nan 0.000 0.450 99 I N 0.581 121.232 120.570 0.135 0.000 2.607 99 I HA 0.317 4.493 4.170 0.011 0.000 0.290 99 I C -0.545 175.563 176.117 -0.014 0.000 1.129 99 I CA -1.030 60.242 61.300 -0.046 0.000 1.042 99 I CB 2.034 39.943 38.000 -0.151 0.000 1.242 99 I HN 0.361 nan 8.210 nan 0.000 0.421 100 A N 4.772 127.522 122.820 -0.116 0.000 2.260 100 A HA 0.779 5.105 4.320 0.011 0.000 0.312 100 A C 0.198 177.684 177.584 -0.163 0.000 1.321 100 A CA -0.450 51.551 52.037 -0.060 0.000 0.928 100 A CB 0.642 19.635 19.000 -0.012 0.000 1.158 100 A HN 0.808 nan 8.150 nan 0.000 0.542 101 A N 3.987 126.802 122.820 -0.008 0.000 2.376 101 A HA 0.515 4.841 4.320 0.011 0.000 0.298 101 A C 0.146 177.700 177.584 -0.051 0.000 1.271 101 A CA -0.269 51.773 52.037 0.008 0.000 0.926 101 A CB -0.467 18.565 19.000 0.054 0.000 1.141 101 A HN 0.772 nan 8.150 nan 0.000 0.539 102 I N 3.666 124.155 120.570 -0.136 0.000 2.505 102 I HA 0.026 4.203 4.170 0.011 0.000 0.287 102 I C 1.595 177.720 176.117 0.012 0.000 1.104 102 I CA 0.354 61.598 61.300 -0.094 0.000 1.387 102 I CB 0.911 38.814 38.000 -0.161 0.000 1.404 102 I HN 0.869 nan 8.210 nan 0.000 0.528 103 T N 1.408 115.998 114.554 0.060 0.000 3.023 103 T HA 0.256 4.612 4.350 0.011 0.000 0.249 103 T C 0.575 175.320 174.700 0.075 0.000 1.050 103 T CA -0.003 62.117 62.100 0.033 0.000 1.088 103 T CB 0.345 69.229 68.868 0.027 0.000 0.946 103 T HN 0.535 nan 8.240 nan 0.000 0.480 104 E N 0.960 121.242 120.200 0.136 0.000 2.331 104 E HA 0.589 4.945 4.350 0.011 0.000 0.275 104 E C -1.373 175.356 176.600 0.216 0.000 0.895 104 E CA -0.764 55.729 56.400 0.156 0.000 0.753 104 E CB 2.492 32.254 29.700 0.104 0.000 1.216 104 E HN 0.419 nan 8.360 nan 0.000 0.434 105 S N 1.182 117.026 115.700 0.241 0.000 2.579 105 S HA 0.589 5.066 4.470 0.011 0.000 0.272 105 S C -1.582 173.154 174.600 0.227 0.000 1.141 105 S CA -0.967 57.374 58.200 0.236 0.000 0.843 105 S CB 2.331 65.662 63.200 0.217 0.000 1.122 105 S HN 0.434 nan 8.310 nan 0.000 0.468 106 D N 0.443 120.967 120.400 0.207 0.000 2.575 106 D HA 0.351 4.998 4.640 0.011 0.000 0.250 106 D C -0.830 175.599 176.300 0.216 0.000 1.279 106 D CA -0.360 53.751 54.000 0.185 0.000 0.925 106 D CB 0.813 41.687 40.800 0.124 0.000 1.261 106 D HN 0.734 nan 8.370 nan 0.000 0.567 107 K N 2.261 122.796 120.400 0.225 0.000 3.035 107 K HA -0.250 4.076 4.320 0.011 0.000 0.262 107 K C 0.060 176.805 176.600 0.242 0.000 1.024 107 K CA 0.530 56.947 56.287 0.218 0.000 0.748 107 K CB -1.237 31.363 32.500 0.168 0.000 1.247 107 K HN 0.429 nan 8.250 nan 0.000 0.482 108 F N 0.077 120.059 119.950 0.053 0.000 2.485 108 F HA 0.270 4.803 4.527 0.010 0.000 0.274 108 F C 0.680 176.446 175.800 -0.057 0.000 0.963 108 F CA -0.015 57.959 58.000 -0.043 0.000 1.169 108 F CB 0.248 39.134 39.000 -0.189 0.000 1.145 108 F HN -0.047 nan 8.300 nan 0.000 0.682 109 F N 2.150 122.103 119.950 0.005 0.000 2.506 109 F HA 0.245 4.779 4.527 0.011 0.000 0.351 109 F C 0.111 175.825 175.800 -0.143 0.000 1.136 109 F CA -0.027 57.780 58.000 -0.322 0.000 1.298 109 F CB 0.204 38.990 39.000 -0.356 0.000 1.145 109 F HN -0.223 nan 8.300 nan 0.000 0.593 110 I N 2.437 122.852 120.570 -0.259 0.000 2.404 110 I HA 0.142 4.318 4.170 0.011 0.000 0.293 110 I C -0.071 175.733 176.117 -0.521 0.000 0.992 110 I CA -1.052 60.079 61.300 -0.280 0.000 1.149 110 I CB 1.293 39.123 38.000 -0.284 0.000 1.315 110 I HN 0.495 nan 8.210 nan 0.000 0.446 111 N N 4.576 122.681 118.700 -0.991 0.000 2.374 111 N HA -0.023 4.723 4.740 0.011 0.000 0.269 111 N C 0.915 176.108 175.510 -0.529 0.000 1.310 111 N CA 1.376 53.705 53.050 -1.202 0.000 0.877 111 N CB 0.477 38.203 38.487 -1.268 0.000 1.096 111 N HN 0.924 nan 8.380 nan 0.000 0.484 112 G N 2.406 110.981 108.800 -0.376 0.000 2.273 112 G HA2 -0.311 3.655 3.960 0.011 0.000 0.280 112 G HA3 -0.311 3.655 3.960 0.011 0.000 0.280 112 G C 1.017 175.770 174.900 -0.244 0.000 1.047 112 G CA 0.888 45.861 45.100 -0.211 0.000 0.869 112 G HN 0.783 nan 8.290 nan 0.000 0.502 113 S N -1.114 114.334 115.700 -0.421 0.000 2.425 113 S HA 0.034 4.511 4.470 0.011 0.000 0.225 113 S C 1.375 175.792 174.600 -0.304 0.000 1.024 113 S CA 1.376 59.340 58.200 -0.395 0.000 0.951 113 S CB -0.183 62.536 63.200 -0.800 0.000 0.796 113 S HN 1.493 nan 8.310 nan 0.000 0.498 114 N N -0.357 118.065 118.700 -0.463 0.000 2.997 114 N HA -0.111 4.635 4.740 0.011 0.000 0.214 114 N C -0.557 174.620 175.510 -0.554 0.000 0.904 114 N CA 0.733 53.554 53.050 -0.382 0.000 1.021 114 N CB -1.281 37.106 38.487 -0.166 0.000 1.040 114 N HN 0.820 nan 8.380 nan 0.000 0.573 115 W N 0.543 121.538 121.300 -0.509 0.000 2.627 115 W HA 0.660 5.326 4.660 0.010 0.000 0.339 115 W C -0.188 176.211 176.519 -0.201 0.000 1.058 115 W CA -0.467 56.622 57.345 -0.427 0.000 1.223 115 W CB 0.615 29.895 29.460 -0.300 0.000 1.389 115 W HN -0.080 nan 8.180 nan 0.000 0.541 116 E N 1.388 121.723 120.200 0.225 0.000 2.630 116 E HA 0.350 4.707 4.350 0.011 0.000 0.218 116 E C 0.553 177.392 176.600 0.399 0.000 0.977 116 E CA -0.008 56.483 56.400 0.151 0.000 1.038 116 E CB 1.404 31.094 29.700 -0.016 0.000 1.051 116 E HN 0.652 nan 8.360 nan 0.000 0.487 117 G N 0.052 109.163 108.800 0.519 0.000 2.619 117 G HA2 0.654 4.620 3.960 0.011 0.000 0.305 117 G HA3 0.654 4.620 3.960 0.011 0.000 0.305 117 G C -1.740 173.305 174.900 0.240 0.000 1.330 117 G CA -0.674 44.644 45.100 0.364 0.000 0.789 117 G HN 0.067 nan 8.290 nan 0.000 0.487 118 I N -0.580 120.094 120.570 0.172 0.000 2.722 118 I HA 0.652 4.828 4.170 0.011 0.000 0.295 118 I C -1.819 174.433 176.117 0.225 0.000 1.161 118 I CA -1.161 60.206 61.300 0.111 0.000 1.032 118 I CB 2.216 40.336 38.000 0.199 0.000 1.244 118 I HN 0.491 nan 8.210 nan 0.000 0.421 119 L N 7.589 128.867 121.223 0.091 0.000 2.301 119 L HA 0.666 5.012 4.340 0.011 0.000 0.278 119 L C -0.053 176.823 176.870 0.010 0.000 1.022 119 L CA -0.040 54.815 54.840 0.025 0.000 0.854 119 L CB 1.035 42.940 42.059 -0.257 0.000 1.226 119 L HN 0.632 nan 8.230 nan 0.000 0.429 120 G N 5.063 113.933 108.800 0.116 0.000 2.360 120 G HA2 0.378 4.344 3.960 0.011 0.000 0.279 120 G HA3 0.378 4.344 3.960 0.011 0.000 0.279 120 G C 0.424 175.342 174.900 0.031 0.000 1.189 120 G CA -0.395 44.763 45.100 0.097 0.000 0.941 120 G HN 0.739 nan 8.290 nan 0.000 0.445 121 L N 1.978 123.176 121.223 -0.041 0.000 2.607 121 L HA 0.259 4.605 4.340 0.011 0.000 0.228 121 L C 1.865 178.736 176.870 0.002 0.000 1.123 121 L CA -0.136 54.639 54.840 -0.109 0.000 0.890 121 L CB -0.073 41.732 42.059 -0.423 0.000 1.103 121 L HN 0.588 nan 8.230 nan 0.000 0.468 122 A N -0.869 121.933 122.820 -0.031 0.000 2.275 122 A HA 0.410 4.736 4.320 0.011 0.000 0.282 122 A C -0.619 176.780 177.584 -0.308 0.000 1.275 122 A CA -0.198 51.660 52.037 -0.299 0.000 0.842 122 A CB 0.039 18.922 19.000 -0.196 0.000 1.280 122 A HN 0.096 nan 8.150 nan 0.000 0.508 123 Y N -1.481 118.719 120.300 -0.166 0.000 2.298 123 Y HA 0.397 4.954 4.550 0.010 0.000 0.329 123 Y C 1.720 177.607 175.900 -0.022 0.000 1.293 123 Y CA 0.261 58.332 58.100 -0.049 0.000 1.388 123 Y CB 0.617 39.055 38.460 -0.037 0.000 1.309 123 Y HN 0.679 nan 8.280 nan 0.000 0.544 124 A N 0.626 123.568 122.820 0.203 0.000 1.986 124 A HA -0.278 4.048 4.320 0.011 0.000 0.220 124 A C 1.997 179.625 177.584 0.074 0.000 1.171 124 A CA 2.076 54.179 52.037 0.111 0.000 0.640 124 A CB -0.841 18.221 19.000 0.102 0.000 0.811 124 A HN 0.964 nan 8.150 nan 0.000 0.451 125 E N -0.049 120.207 120.200 0.094 0.000 2.219 125 E HA -0.185 4.172 4.350 0.011 0.000 0.198 125 E C 1.435 178.059 176.600 0.041 0.000 0.998 125 E CA 1.501 57.942 56.400 0.068 0.000 0.818 125 E CB -0.245 29.517 29.700 0.102 0.000 0.741 125 E HN 0.856 nan 8.360 nan 0.000 0.477 126 I N -2.845 117.716 120.570 -0.015 0.000 3.927 126 I HA 0.418 4.594 4.170 0.011 0.000 0.332 126 I C 0.411 176.463 176.117 -0.107 0.000 1.485 126 I CA -0.664 60.566 61.300 -0.116 0.000 1.131 126 I CB 0.460 38.235 38.000 -0.374 0.000 1.092 126 I HN -0.106 nan 8.210 nan 0.000 0.410 127 A N 1.870 124.661 122.820 -0.049 0.000 2.371 127 A HA 0.631 4.957 4.320 0.011 0.000 0.257 127 A C 0.072 177.606 177.584 -0.083 0.000 1.089 127 A CA -0.313 51.702 52.037 -0.037 0.000 0.794 127 A CB 0.463 19.474 19.000 0.018 0.000 1.029 127 A HN 0.331 nan 8.150 nan 0.000 0.488 128 R N 1.744 122.173 120.500 -0.118 0.000 2.604 128 R HA 0.400 4.747 4.340 0.011 0.000 0.287 128 R C -2.047 174.186 176.300 -0.111 0.000 0.970 128 R CA -2.472 53.508 56.100 -0.200 0.000 0.946 128 R CB 0.877 30.941 30.300 -0.394 0.000 1.127 128 R HN 0.547 nan 8.270 nan 0.000 0.473 129 P HA -0.080 nan 4.420 nan 0.000 0.225 129 P C -0.573 176.658 177.300 -0.115 0.000 1.156 129 P CA 1.055 64.059 63.100 -0.161 0.000 0.787 129 P CB 0.468 32.115 31.700 -0.089 0.000 0.802 130 D N -2.086 118.276 120.400 -0.065 0.000 2.665 130 D HA 0.054 4.701 4.640 0.011 0.000 0.287 130 D C -0.091 176.198 176.300 -0.018 0.000 1.266 130 D CA -0.636 53.339 54.000 -0.041 0.000 0.830 130 D CB -0.417 40.368 40.800 -0.026 0.000 1.356 130 D HN -0.294 nan 8.370 nan 0.000 0.437 131 D N -0.871 119.525 120.400 -0.007 0.000 2.407 131 D HA -0.106 4.541 4.640 0.011 0.000 0.234 131 D C 1.013 177.324 176.300 0.019 0.000 1.029 131 D CA 0.884 54.891 54.000 0.011 0.000 0.937 131 D CB -0.452 40.356 40.800 0.013 0.000 0.882 131 D HN 0.290 nan 8.370 nan 0.000 0.531 132 S N -0.930 114.778 115.700 0.014 0.000 2.558 132 S HA 0.053 4.530 4.470 0.011 0.000 0.217 132 S C 0.721 175.338 174.600 0.029 0.000 0.975 132 S CA -0.682 57.530 58.200 0.019 0.000 0.912 132 S CB -0.331 62.877 63.200 0.013 0.000 0.776 132 S HN 0.217 nan 8.310 nan 0.000 0.526 133 L N 3.320 124.563 121.223 0.033 0.000 2.302 133 L HA 0.391 4.738 4.340 0.011 0.000 0.285 133 L C 0.138 177.047 176.870 0.065 0.000 1.090 133 L CA -0.295 54.576 54.840 0.051 0.000 0.866 133 L CB 0.328 42.420 42.059 0.055 0.000 1.244 133 L HN 0.259 nan 8.230 nan 0.000 0.435 134 E N 6.465 126.703 120.200 0.063 0.000 2.493 134 E HA 0.068 4.425 4.350 0.011 0.000 0.255 134 E C -2.137 174.519 176.600 0.094 0.000 0.999 134 E CA -1.330 55.110 56.400 0.066 0.000 0.934 134 E CB 0.545 30.270 29.700 0.043 0.000 0.940 134 E HN 0.436 nan 8.360 nan 0.000 0.473 135 P HA -0.040 nan 4.420 nan 0.000 0.272 135 P C -0.019 177.365 177.300 0.141 0.000 1.230 135 P CA -0.201 62.986 63.100 0.144 0.000 0.788 135 P CB 0.377 32.153 31.700 0.126 0.000 0.949 136 F N 1.714 121.693 119.950 0.048 0.000 2.065 136 F HA -0.247 4.287 4.527 0.011 0.000 0.298 136 F C 1.974 177.756 175.800 -0.031 0.000 1.112 136 F CA 1.597 59.576 58.000 -0.035 0.000 1.212 136 F CB -0.764 38.110 39.000 -0.210 0.000 0.975 136 F HN 0.202 nan 8.300 nan 0.000 0.476 137 F N 1.402 121.270 119.950 -0.136 0.000 2.171 137 F HA -0.172 4.361 4.527 0.011 0.000 0.300 137 F C 2.009 177.693 175.800 -0.193 0.000 1.090 137 F CA 2.191 60.062 58.000 -0.215 0.000 1.293 137 F CB -0.753 38.209 39.000 -0.063 0.000 1.013 137 F HN 0.038 nan 8.300 nan 0.000 0.486 138 D N -1.114 119.279 120.400 -0.013 0.000 2.144 138 D HA -0.161 4.486 4.640 0.011 0.000 0.199 138 D C 2.364 178.564 176.300 -0.166 0.000 0.984 138 D CA 1.598 55.578 54.000 -0.033 0.000 0.834 138 D CB -0.167 40.666 40.800 0.055 0.000 0.955 138 D HN 0.153 nan 8.370 nan 0.000 0.465 139 S N 0.219 115.782 115.700 -0.229 0.000 2.368 139 S HA -0.111 4.366 4.470 0.011 0.000 0.224 139 S C 1.783 176.163 174.600 -0.367 0.000 1.029 139 S CA 0.318 58.369 58.200 -0.249 0.000 0.988 139 S CB -0.263 62.803 63.200 -0.223 0.000 0.838 139 S HN 0.182 nan 8.310 nan 0.000 0.462 140 L N 2.032 122.883 121.223 -0.620 0.000 1.989 140 L HA -0.068 4.278 4.340 0.011 0.000 0.211 140 L C 2.203 178.799 176.870 -0.457 0.000 1.071 140 L CA 1.709 56.164 54.840 -0.641 0.000 0.749 140 L CB -0.744 40.751 42.059 -0.940 0.000 0.890 140 L HN 0.132 nan 8.230 nan 0.000 0.431 141 V N -0.387 119.234 119.914 -0.490 0.000 2.407 141 V HA -0.288 3.839 4.120 0.011 0.000 0.248 141 V C 2.663 178.661 176.094 -0.160 0.000 1.055 141 V CA 2.085 64.207 62.300 -0.295 0.000 1.049 141 V CB -0.647 31.041 31.823 -0.225 0.000 0.662 141 V HN 0.479 nan 8.190 nan 0.000 0.455 142 K N -0.490 119.817 120.400 -0.154 0.000 2.103 142 K HA -0.145 4.182 4.320 0.011 0.000 0.204 142 K C 2.148 178.687 176.600 -0.102 0.000 1.052 142 K CA 1.266 57.497 56.287 -0.093 0.000 0.945 142 K CB 0.001 32.456 32.500 -0.076 0.000 0.722 142 K HN 0.515 nan 8.250 nan 0.000 0.443 143 Q N -0.331 119.383 119.800 -0.143 0.000 2.424 143 Q HA -0.007 4.340 4.340 0.011 0.000 0.204 143 Q C 0.473 176.374 176.000 -0.165 0.000 0.933 143 Q CA 0.732 56.453 55.803 -0.138 0.000 0.929 143 Q CB 0.912 29.567 28.738 -0.137 0.000 1.037 143 Q HN 0.332 nan 8.270 nan 0.000 0.511 144 T N -4.499 109.949 114.554 -0.176 0.000 2.693 144 T HA 0.257 4.613 4.350 0.011 0.000 0.278 144 T C 0.032 174.653 174.700 -0.131 0.000 0.994 144 T CA -0.740 61.241 62.100 -0.199 0.000 1.033 144 T CB 0.799 69.575 68.868 -0.153 0.000 1.342 144 T HN 0.098 nan 8.240 nan 0.000 0.538 145 H N -1.131 117.907 119.070 -0.052 0.000 2.549 145 H HA 0.452 5.015 4.556 0.011 0.000 0.279 145 H C 0.155 175.465 175.328 -0.029 0.000 1.018 145 H CA -0.536 55.492 56.048 -0.033 0.000 1.175 145 H CB 0.435 30.188 29.762 -0.016 0.000 1.485 145 H HN 0.197 nan 8.280 nan 0.000 0.543 146 V N 3.703 123.645 119.914 0.048 0.000 2.509 146 V HA -0.030 4.097 4.120 0.011 0.000 0.297 146 V C -1.795 174.318 176.094 0.032 0.000 1.014 146 V CA -1.097 61.214 62.300 0.018 0.000 1.127 146 V CB 0.419 32.199 31.823 -0.071 0.000 0.925 146 V HN 0.198 nan 8.190 nan 0.000 0.480 147 P HA 0.038 nan 4.420 nan 0.000 0.268 147 P C -0.066 177.337 177.300 0.172 0.000 1.208 147 P CA -0.228 62.935 63.100 0.105 0.000 0.777 147 P CB 0.313 32.078 31.700 0.107 0.000 0.875 148 N N 2.729 121.542 118.700 0.187 0.000 3.178 148 N HA 0.204 4.951 4.740 0.011 0.000 0.300 148 N C -0.787 174.942 175.510 0.366 0.000 1.242 148 N CA 0.047 53.290 53.050 0.322 0.000 1.192 148 N CB -1.259 37.370 38.487 0.237 0.000 1.463 148 N HN 0.320 nan 8.380 nan 0.000 0.539 149 L N -1.536 119.955 121.223 0.446 0.000 2.866 149 L HA 0.692 5.039 4.340 0.011 0.000 0.262 149 L C -1.675 175.357 176.870 0.269 0.000 0.986 149 L CA -1.243 53.720 54.840 0.205 0.000 0.925 149 L CB 1.060 43.160 42.059 0.067 0.000 1.484 149 L HN -0.006 nan 8.230 nan 0.000 0.414 150 F N -0.476 119.439 119.950 -0.058 0.000 2.662 150 F HA 0.946 5.479 4.527 0.010 0.000 0.312 150 F C -0.863 174.887 175.800 -0.083 0.000 1.113 150 F CA -0.390 57.567 58.000 -0.071 0.000 0.951 150 F CB 1.543 40.409 39.000 -0.223 0.000 1.344 150 F HN 0.722 nan 8.300 nan 0.000 0.462 151 S N 1.425 117.154 115.700 0.048 0.000 2.570 151 S HA 0.866 5.343 4.470 0.011 0.000 0.286 151 S C -1.516 173.073 174.600 -0.019 0.000 1.099 151 S CA -0.856 57.231 58.200 -0.188 0.000 0.913 151 S CB 2.019 64.928 63.200 -0.485 0.000 1.085 151 S HN 0.844 nan 8.310 nan 0.000 0.480 152 L N 1.692 122.848 121.223 -0.112 0.000 2.381 152 L HA 0.543 4.890 4.340 0.011 0.000 0.274 152 L C -0.451 176.413 176.870 -0.011 0.000 0.988 152 L CA -0.357 54.475 54.840 -0.014 0.000 0.824 152 L CB 2.058 44.126 42.059 0.014 0.000 1.263 152 L HN 0.791 nan 8.230 nan 0.000 0.410 153 Q N 5.208 125.063 119.800 0.091 0.000 2.456 153 Q HA 0.459 4.806 4.340 0.011 0.000 0.252 153 Q C -1.644 174.328 176.000 -0.046 0.000 1.042 153 Q CA -0.522 55.369 55.803 0.147 0.000 0.766 153 Q CB 1.026 29.899 28.738 0.225 0.000 1.196 153 Q HN 0.628 nan 8.270 nan 0.000 0.504 154 L N 3.474 124.608 121.223 -0.148 0.000 2.264 154 L HA 0.500 4.847 4.340 0.011 0.000 0.289 154 L C -0.494 176.293 176.870 -0.138 0.000 1.044 154 L CA -0.764 53.844 54.840 -0.387 0.000 0.807 154 L CB 1.154 42.842 42.059 -0.619 0.000 1.192 154 L HN 0.652 nan 8.230 nan 0.000 0.425 155 c N 2.345 120.940 118.600 -0.008 0.000 2.435 155 c HA 0.702 5.278 4.570 0.011 0.000 0.333 155 c C 1.227 175.403 174.090 0.144 0.000 1.202 155 c CA -0.619 55.743 56.329 0.054 0.000 1.830 155 c CB 1.161 43.691 42.510 0.034 0.000 2.326 155 c HN 0.991 nan 8.230 nan 0.000 0.507 156 G N 1.029 109.864 108.800 0.060 0.000 2.735 156 G HA2 0.546 4.513 3.960 0.011 0.000 0.192 156 G HA3 0.546 4.513 3.960 0.011 0.000 0.192 156 G C 0.247 175.171 174.900 0.040 0.000 1.547 156 G CA 0.425 45.562 45.100 0.062 0.000 1.080 156 G HN 1.109 nan 8.290 nan 0.000 0.569 170 V N 0.165 120.041 119.914 -0.064 0.000 3.103 170 V HA 1.058 5.184 4.120 0.011 0.000 0.318 170 V C 0.309 176.389 176.094 -0.023 0.000 1.114 170 V CA 0.118 62.391 62.300 -0.044 0.000 1.020 170 V CB 1.147 32.894 31.823 -0.127 0.000 1.085 170 V HN 0.960 nan 8.190 nan 0.000 0.446 171 G N -1.015 107.846 108.800 0.101 0.000 2.645 171 G HA2 0.928 4.894 3.960 0.011 0.000 0.292 171 G HA3 0.928 4.894 3.960 0.011 0.000 0.292 171 G C -0.466 174.532 174.900 0.164 0.000 1.415 171 G CA -0.133 45.024 45.100 0.095 0.000 0.785 171 G HN 1.839 nan 8.290 nan 0.000 0.483 172 G N -1.521 107.321 108.800 0.070 0.000 2.325 172 G HA2 0.605 4.571 3.960 0.011 0.000 0.295 172 G HA3 0.605 4.571 3.960 0.011 0.000 0.295 172 G C -1.294 173.607 174.900 0.002 0.000 1.274 172 G CA 0.288 45.398 45.100 0.016 0.000 0.857 172 G HN 1.373 nan 8.290 nan 0.000 0.499 173 S N -0.503 115.201 115.700 0.007 0.000 2.541 173 S HA 0.699 5.175 4.470 0.011 0.000 0.280 173 S C -0.547 174.083 174.600 0.051 0.000 1.112 173 S CA -0.536 57.685 58.200 0.036 0.000 0.925 173 S CB 1.812 65.051 63.200 0.066 0.000 1.067 173 S HN 0.888 nan 8.310 nan 0.000 0.479 174 M N 4.080 123.712 119.600 0.053 0.000 2.046 174 M HA 0.477 4.964 4.480 0.011 0.000 0.309 174 M C -1.764 174.602 176.300 0.109 0.000 0.935 174 M CA -0.690 54.648 55.300 0.062 0.000 0.915 174 M CB 0.230 32.829 32.600 -0.002 0.000 1.474 174 M HN 0.464 nan 8.290 nan 0.000 0.415 175 I N 6.753 127.417 120.570 0.157 0.000 2.301 175 I HA 0.250 4.427 4.170 0.011 0.000 0.292 175 I C -0.158 176.084 176.117 0.207 0.000 1.046 175 I CA -0.290 61.113 61.300 0.172 0.000 1.282 175 I CB 0.178 38.298 38.000 0.200 0.000 1.409 175 I HN 0.736 nan 8.210 nan 0.000 0.484 176 I N 5.550 126.241 120.570 0.202 0.000 2.312 176 I HA 0.381 4.558 4.170 0.011 0.000 0.291 176 I C 1.174 177.440 176.117 0.247 0.000 1.031 176 I CA 0.112 61.576 61.300 0.273 0.000 1.293 176 I CB 0.977 39.116 38.000 0.233 0.000 1.403 176 I HN 0.861 nan 8.210 nan 0.000 0.484 177 G N 3.852 112.840 108.800 0.312 0.000 2.176 177 G HA2 -0.032 3.934 3.960 0.011 0.000 0.232 177 G HA3 -0.032 3.934 3.960 0.011 0.000 0.232 177 G C 0.202 175.207 174.900 0.175 0.000 0.986 177 G CA -0.290 44.947 45.100 0.229 0.000 0.643 177 G HN 1.201 nan 8.290 nan 0.000 0.522 178 G N -1.201 107.699 108.800 0.167 0.000 2.348 178 G HA2 0.564 4.531 3.960 0.011 0.000 0.296 178 G HA3 0.564 4.531 3.960 0.011 0.000 0.296 178 G C -1.633 173.334 174.900 0.112 0.000 1.258 178 G CA -0.300 44.874 45.100 0.125 0.000 0.868 178 G HN 0.802 nan 8.290 nan 0.000 0.488 179 I N 1.058 121.690 120.570 0.103 0.000 2.436 179 I HA 0.341 4.518 4.170 0.011 0.000 0.289 179 I C -1.354 174.799 176.117 0.059 0.000 1.010 179 I CA -0.638 60.731 61.300 0.114 0.000 1.098 179 I CB 2.210 40.224 38.000 0.023 0.000 1.266 179 I HN 0.359 nan 8.210 nan 0.000 0.434 180 D N 5.489 125.958 120.400 0.115 0.000 2.427 180 D HA 0.176 4.822 4.640 0.011 0.000 0.226 180 D C 1.042 177.267 176.300 -0.125 0.000 1.076 180 D CA -0.200 53.807 54.000 0.012 0.000 0.849 180 D CB 0.762 41.583 40.800 0.035 0.000 1.052 180 D HN 0.488 nan 8.370 nan 0.000 0.515 181 H N 1.687 120.764 119.070 0.011 0.000 2.518 181 H HA -0.104 4.459 4.556 0.011 0.000 0.289 181 H C 1.707 176.812 175.328 -0.372 0.000 1.051 181 H CA 1.255 57.186 56.048 -0.195 0.000 1.280 181 H CB 0.286 29.957 29.762 -0.150 0.000 1.380 181 H HN 0.394 nan 8.280 nan 0.000 0.566 182 S N 0.400 116.014 115.700 -0.143 0.000 2.561 182 S HA 0.031 4.508 4.470 0.011 0.000 0.225 182 S C 1.793 176.268 174.600 -0.208 0.000 0.977 182 S CA 0.041 58.146 58.200 -0.159 0.000 0.926 182 S CB -0.364 62.787 63.200 -0.081 0.000 0.769 182 S HN 0.283 nan 8.310 nan 0.000 0.533 183 L N 0.573 121.617 121.223 -0.300 0.000 2.592 183 L HA 0.346 4.692 4.340 0.011 0.000 0.227 183 L C 0.238 176.938 176.870 -0.284 0.000 1.127 183 L CA -0.269 54.367 54.840 -0.341 0.000 0.884 183 L CB -0.419 41.317 42.059 -0.538 0.000 1.065 183 L HN 0.590 nan 8.230 nan 0.000 0.457 184 Y N -2.487 117.611 120.300 -0.336 0.000 2.638 184 Y HA 0.659 5.215 4.550 0.011 0.000 0.335 184 Y C -0.439 175.415 175.900 -0.076 0.000 1.155 184 Y CA -1.471 56.522 58.100 -0.178 0.000 1.046 184 Y CB 0.966 39.343 38.460 -0.139 0.000 1.303 184 Y HN -0.091 nan 8.280 nan 0.000 0.460 185 T N -0.784 113.824 114.554 0.091 0.000 2.924 185 T HA 0.807 5.164 4.350 0.011 0.000 0.291 185 T C 0.370 175.166 174.700 0.160 0.000 1.045 185 T CA -0.242 61.862 62.100 0.006 0.000 1.015 185 T CB 1.101 69.951 68.868 -0.029 0.000 1.103 185 T HN 2.373 nan 8.240 nan 0.000 0.496 186 G N 1.492 110.351 108.800 0.098 0.000 2.593 186 G HA2 -0.048 3.918 3.960 0.011 0.000 0.237 186 G HA3 -0.048 3.918 3.960 0.011 0.000 0.237 186 G C -0.241 174.786 174.900 0.210 0.000 1.312 186 G CA -0.295 44.890 45.100 0.142 0.000 0.896 186 G HN 1.309 nan 8.290 nan 0.000 0.574 187 S N -0.548 115.254 115.700 0.170 0.000 2.617 187 S HA 0.657 5.134 4.470 0.011 0.000 0.283 187 S C 0.417 174.974 174.600 -0.071 0.000 1.189 187 S CA -0.595 57.626 58.200 0.034 0.000 1.036 187 S CB 1.558 64.658 63.200 -0.166 0.000 1.014 187 S HN 0.648 nan 8.310 nan 0.000 0.522 188 L N 2.038 123.111 121.223 -0.250 0.000 2.290 188 L HA 0.339 4.685 4.340 0.011 0.000 0.284 188 L C -1.132 175.311 176.870 -0.712 0.000 1.078 188 L CA -0.213 54.344 54.840 -0.473 0.000 0.815 188 L CB 0.495 42.229 42.059 -0.542 0.000 1.162 188 L HN 0.665 nan 8.230 nan 0.000 0.435 189 W N 3.092 123.995 121.300 -0.661 0.000 2.475 189 W HA 0.428 5.094 4.660 0.011 0.000 0.317 189 W C -0.694 175.251 176.519 -0.957 0.000 1.046 189 W CA -0.242 56.574 57.345 -0.882 0.000 1.215 189 W CB 1.081 29.683 29.460 -1.431 0.000 1.335 189 W HN 0.228 nan 8.180 nan 0.000 0.471 190 Y N 1.616 121.779 120.300 -0.229 0.000 2.387 190 Y HA 0.543 5.099 4.550 0.011 0.000 0.336 190 Y C 0.573 176.684 175.900 0.353 0.000 1.067 190 Y CA -0.733 57.386 58.100 0.032 0.000 1.114 190 Y CB 2.129 40.574 38.460 -0.026 0.000 1.208 190 Y HN 0.137 nan 8.280 nan 0.000 0.458 191 T N 4.681 119.570 114.554 0.558 0.000 2.841 191 T HA 0.497 4.853 4.350 0.011 0.000 0.283 191 T C -2.875 172.002 174.700 0.296 0.000 1.000 191 T CA -2.586 59.789 62.100 0.458 0.000 0.977 191 T CB 1.052 70.159 68.868 0.400 0.000 0.979 191 T HN 0.243 nan 8.240 nan 0.000 0.446 192 P HA 0.289 nan 4.420 nan 0.000 0.271 192 P C -0.501 176.907 177.300 0.180 0.000 1.218 192 P CA -0.252 62.950 63.100 0.171 0.000 0.780 192 P CB 0.333 32.114 31.700 0.135 0.000 0.901 193 I N 3.362 124.040 120.570 0.180 0.000 2.379 193 I HA 0.145 4.321 4.170 0.011 0.000 0.290 193 I C 1.992 178.214 176.117 0.175 0.000 1.063 193 I CA -0.073 61.361 61.300 0.224 0.000 1.351 193 I CB 0.556 38.719 38.000 0.271 0.000 1.410 193 I HN 0.447 nan 8.210 nan 0.000 0.505 194 R N 5.765 126.381 120.500 0.193 0.000 2.081 194 R HA -0.018 4.328 4.340 0.011 0.000 0.235 194 R C 0.800 177.169 176.300 0.114 0.000 1.131 194 R CA 1.320 57.513 56.100 0.154 0.000 0.960 194 R CB 0.287 30.697 30.300 0.183 0.000 0.856 194 R HN 0.614 nan 8.270 nan 0.000 0.436 195 R N -0.004 120.596 120.500 0.167 0.000 2.604 195 R HA 0.106 4.452 4.340 0.011 0.000 0.270 195 R C -1.631 174.746 176.300 0.127 0.000 1.052 195 R CA -0.494 55.639 56.100 0.054 0.000 0.902 195 R CB 1.572 31.813 30.300 -0.098 0.000 1.233 195 R HN 0.023 nan 8.270 nan 0.000 0.455 196 E N 4.674 124.788 120.200 -0.144 0.000 1.856 196 E HA 0.101 4.457 4.350 0.011 0.000 0.263 196 E C -0.251 176.245 176.600 -0.173 0.000 1.137 196 E CA -0.050 56.021 56.400 -0.548 0.000 1.007 196 E CB 0.247 29.270 29.700 -1.127 0.000 1.117 196 E HN 0.497 nan 8.360 nan 0.000 0.438 197 W N 1.712 122.937 121.300 -0.125 0.000 4.565 197 W HA 0.196 4.862 4.660 0.010 0.000 0.169 197 W C -0.353 176.143 176.519 -0.039 0.000 3.393 197 W CA -0.243 57.063 57.345 -0.065 0.000 1.387 197 W CB -0.491 28.911 29.460 -0.097 0.000 1.999 197 W HN 0.060 nan 8.180 nan 0.000 0.487 198 Y N 0.490 120.545 120.300 -0.408 0.000 2.344 198 Y HA 0.332 4.888 4.550 0.011 0.000 0.330 198 Y C -0.126 175.700 175.900 -0.124 0.000 1.330 198 Y CA -0.406 57.478 58.100 -0.361 0.000 1.479 198 Y CB 0.068 38.182 38.460 -0.577 0.000 1.428 198 Y HN -0.156 nan 8.280 nan 0.000 0.544 199 Y N 0.972 121.469 120.300 0.329 0.000 2.632 199 Y HA 0.116 4.673 4.550 0.011 0.000 0.336 199 Y C 0.336 176.396 175.900 0.266 0.000 1.237 199 Y CA -0.319 57.996 58.100 0.359 0.000 1.595 199 Y CB -0.183 38.512 38.460 0.391 0.000 1.508 199 Y HN 0.404 nan 8.280 nan 0.000 0.480 200 E N 2.873 123.289 120.200 0.360 0.000 2.289 200 E HA 0.429 4.786 4.350 0.011 0.000 0.278 200 E C -0.731 176.034 176.600 0.274 0.000 1.032 200 E CA -0.490 56.092 56.400 0.303 0.000 0.854 200 E CB 0.847 30.819 29.700 0.453 0.000 1.046 200 E HN 0.432 nan 8.360 nan 0.000 0.409 201 V N 1.575 121.613 119.914 0.208 0.000 3.158 201 V HA 0.645 4.771 4.120 0.011 0.000 0.311 201 V C -0.534 175.637 176.094 0.128 0.000 1.181 201 V CA -0.993 61.408 62.300 0.168 0.000 1.054 201 V CB 1.673 33.587 31.823 0.152 0.000 1.085 201 V HN 0.612 nan 8.190 nan 0.000 0.446 202 I N 1.570 122.195 120.570 0.092 0.000 2.418 202 I HA 0.487 4.663 4.170 0.011 0.000 0.287 202 I C -0.760 175.369 176.117 0.020 0.000 1.008 202 I CA -0.424 60.923 61.300 0.078 0.000 1.104 202 I CB 1.852 39.904 38.000 0.088 0.000 1.264 202 I HN 0.502 nan 8.210 nan 0.000 0.438 203 I N 6.728 127.315 120.570 0.029 0.000 2.342 203 I HA 0.110 4.286 4.170 0.011 0.000 0.291 203 I C 1.143 177.300 176.117 0.067 0.000 1.010 203 I CA -0.263 61.023 61.300 -0.024 0.000 1.308 203 I CB 1.571 39.542 38.000 -0.049 0.000 1.400 203 I HN 0.492 nan 8.210 nan 0.000 0.488 204 V N 2.879 122.800 119.914 0.012 0.000 3.643 204 V HA 0.401 4.527 4.120 0.011 0.000 0.280 204 V C 0.550 176.669 176.094 0.042 0.000 1.351 204 V CA 0.100 62.431 62.300 0.052 0.000 1.073 204 V CB -0.221 31.601 31.823 -0.001 0.000 0.863 204 V HN 0.878 nan 8.190 nan 0.000 0.436 205 R N -0.575 119.890 120.500 -0.057 0.000 2.664 205 R HA 0.657 5.003 4.340 0.011 0.000 0.260 205 R C -2.491 173.623 176.300 -0.309 0.000 1.062 205 R CA -0.364 55.626 56.100 -0.184 0.000 0.902 205 R CB 2.515 32.485 30.300 -0.550 0.000 1.258 205 R HN 0.045 nan 8.270 nan 0.000 0.465 206 V N 2.623 122.313 119.914 -0.373 0.000 2.686 206 V HA 0.502 4.629 4.120 0.011 0.000 0.306 206 V C -0.908 175.099 176.094 -0.146 0.000 1.065 206 V CA -0.723 61.375 62.300 -0.336 0.000 0.894 206 V CB 2.076 33.524 31.823 -0.625 0.000 1.004 206 V HN 0.786 nan 8.190 nan 0.000 0.424 207 E N 4.235 124.401 120.200 -0.056 0.000 2.317 207 E HA 0.665 5.022 4.350 0.011 0.000 0.270 207 E C -1.474 175.120 176.600 -0.011 0.000 0.885 207 E CA -0.782 55.607 56.400 -0.018 0.000 0.760 207 E CB 3.280 33.000 29.700 0.033 0.000 1.227 207 E HN 0.508 nan 8.360 nan 0.000 0.434 208 I N 2.570 123.141 120.570 0.002 0.000 2.439 208 I HA 0.216 4.392 4.170 0.011 0.000 0.285 208 I C -0.415 175.728 176.117 0.043 0.000 1.021 208 I CA -0.687 60.626 61.300 0.022 0.000 1.091 208 I CB 1.226 39.231 38.000 0.009 0.000 1.242 208 I HN 0.510 nan 8.210 nan 0.000 0.439 209 N N 4.920 123.659 118.700 0.065 0.000 2.740 209 N HA -0.193 4.553 4.740 0.011 0.000 0.248 209 N C 0.918 176.462 175.510 0.057 0.000 1.062 209 N CA 1.439 54.533 53.050 0.073 0.000 0.704 209 N CB -0.813 37.725 38.487 0.084 0.000 0.968 209 N HN 1.149 nan 8.380 nan 0.000 0.547 210 G N -1.311 107.519 108.800 0.049 0.000 2.184 210 G HA2 -0.372 3.594 3.960 0.011 0.000 0.264 210 G HA3 -0.372 3.594 3.960 0.011 0.000 0.264 210 G C -0.056 174.863 174.900 0.030 0.000 0.975 210 G CA 0.756 45.885 45.100 0.047 0.000 0.642 210 G HN 0.668 nan 8.290 nan 0.000 0.536 211 Q N 0.954 120.766 119.800 0.021 0.000 2.314 211 Q HA 0.493 4.839 4.340 0.011 0.000 0.259 211 Q C -0.280 175.715 176.000 -0.008 0.000 0.951 211 Q CA -0.686 55.121 55.803 0.007 0.000 0.909 211 Q CB 0.851 29.594 28.738 0.009 0.000 1.236 211 Q HN 0.225 nan 8.270 nan 0.000 0.444 212 D N 3.590 123.977 120.400 -0.022 0.000 2.458 212 D HA -0.038 4.608 4.640 0.011 0.000 0.243 212 D C 0.648 176.943 176.300 -0.008 0.000 1.146 212 D CA 0.370 54.348 54.000 -0.036 0.000 0.877 212 D CB 1.002 41.772 40.800 -0.050 0.000 1.176 212 D HN 0.761 nan 8.370 nan 0.000 0.461 213 L N 3.264 124.495 121.223 0.014 0.000 2.376 213 L HA -0.073 4.273 4.340 0.011 0.000 0.219 213 L C 1.195 178.098 176.870 0.054 0.000 1.133 213 L CA 0.483 55.352 54.840 0.047 0.000 0.816 213 L CB -0.218 41.904 42.059 0.104 0.000 0.933 213 L HN 0.569 nan 8.230 nan 0.000 0.449 214 K N 0.697 121.126 120.400 0.049 0.000 3.148 214 K HA -0.197 4.130 4.320 0.011 0.000 0.267 214 K C -0.199 176.395 176.600 -0.009 0.000 0.996 214 K CA 0.599 56.894 56.287 0.013 0.000 0.737 214 K CB -1.109 31.385 32.500 -0.009 0.000 1.308 214 K HN 0.332 nan 8.250 nan 0.000 0.470 215 M N -0.041 119.551 119.600 -0.014 0.000 2.706 215 M HA 0.189 4.675 4.480 0.011 0.000 0.304 215 M C 0.322 176.459 176.300 -0.271 0.000 1.217 215 M CA -0.885 54.323 55.300 -0.154 0.000 0.922 215 M CB 0.974 33.441 32.600 -0.222 0.000 1.637 215 M HN 0.012 nan 8.290 nan 0.000 0.492 216 D N 1.149 121.384 120.400 -0.274 0.000 2.401 216 D HA 0.012 4.659 4.640 0.011 0.000 0.254 216 D C 1.118 177.160 176.300 -0.431 0.000 1.192 216 D CA -0.183 53.669 54.000 -0.248 0.000 0.885 216 D CB 0.990 41.679 40.800 -0.184 0.000 1.147 216 D HN 0.822 nan 8.370 nan 0.000 0.478 217 c N 3.911 122.309 118.600 -0.336 0.000 2.409 217 c HA -0.050 4.526 4.570 0.011 0.000 0.288 217 c C 2.086 176.031 174.090 -0.241 0.000 1.395 217 c CA 0.043 56.158 56.329 -0.357 0.000 1.792 217 c CB -0.685 41.819 42.510 -0.011 0.000 1.847 217 c HN 0.615 nan 8.230 nan 0.000 0.534 218 K N 0.701 121.004 120.400 -0.162 0.000 2.148 218 K HA -0.092 4.234 4.320 0.011 0.000 0.204 218 K C 2.198 178.757 176.600 -0.068 0.000 1.050 218 K CA 1.374 57.639 56.287 -0.037 0.000 0.942 218 K CB -0.139 32.365 32.500 0.006 0.000 0.724 218 K HN 0.572 nan 8.250 nan 0.000 0.446 219 E N 0.074 120.135 120.200 -0.232 0.000 2.153 219 E HA -0.194 4.163 4.350 0.011 0.000 0.194 219 E C 1.794 178.387 176.600 -0.013 0.000 0.988 219 E CA 1.295 57.586 56.400 -0.181 0.000 0.811 219 E CB -0.266 29.266 29.700 -0.280 0.000 0.746 219 E HN 0.553 nan 8.360 nan 0.000 0.466 220 Y N 0.746 121.062 120.300 0.028 0.000 2.352 220 Y HA -0.050 4.507 4.550 0.011 0.000 0.292 220 Y C 1.368 177.288 175.900 0.034 0.000 1.136 220 Y CA 0.328 58.440 58.100 0.020 0.000 1.227 220 Y CB 0.162 38.620 38.460 -0.004 0.000 0.991 220 Y HN 0.010 nan 8.280 nan 0.000 0.545 221 N N -0.843 117.975 118.700 0.195 0.000 2.401 221 N HA 0.002 4.748 4.740 0.011 0.000 0.264 221 N C -1.276 174.322 175.510 0.146 0.000 1.238 221 N CA -0.067 53.079 53.050 0.160 0.000 0.889 221 N CB 0.258 38.852 38.487 0.178 0.000 1.196 221 N HN 0.200 nan 8.380 nan 0.000 0.511 222 Y N 2.764 123.018 120.300 -0.077 0.000 2.385 222 Y HA 0.176 4.731 4.550 0.009 0.000 0.341 222 Y C 0.576 176.359 175.900 -0.195 0.000 0.965 222 Y CA -1.227 56.703 58.100 -0.283 0.000 1.180 222 Y CB 0.585 38.844 38.460 -0.335 0.000 1.139 222 Y HN 0.008 nan 8.280 nan 0.000 0.502 223 D N 3.733 123.788 120.400 -0.575 0.000 2.349 223 D HA 0.103 4.749 4.640 0.011 0.000 0.214 223 D C -0.478 175.883 176.300 0.101 0.000 1.063 223 D CA 0.141 53.934 54.000 -0.345 0.000 0.847 223 D CB 0.088 40.722 40.800 -0.277 0.000 0.933 223 D HN 0.628 nan 8.370 nan 0.000 0.513 224 K N -2.476 117.947 120.400 0.039 0.000 2.711 224 K HA 0.547 4.874 4.320 0.011 0.000 0.294 224 K C -1.653 174.962 176.600 0.025 0.000 1.037 224 K CA -0.877 55.480 56.287 0.116 0.000 0.858 224 K CB 0.865 33.449 32.500 0.139 0.000 1.521 224 K HN -0.183 nan 8.250 nan 0.000 0.386 225 S N 0.835 116.565 115.700 0.051 0.000 2.594 225 S HA 0.667 5.143 4.470 0.011 0.000 0.296 225 S C -0.678 173.933 174.600 0.018 0.000 1.124 225 S CA -0.847 57.364 58.200 0.019 0.000 1.011 225 S CB 0.649 63.881 63.200 0.054 0.000 1.016 225 S HN 0.587 nan 8.310 nan 0.000 0.485 226 I N -0.688 119.867 120.570 -0.025 0.000 3.042 226 I HA 0.810 4.986 4.170 0.011 0.000 0.310 226 I C -1.327 174.850 176.117 0.100 0.000 1.117 226 I CA -1.254 60.061 61.300 0.026 0.000 1.003 226 I CB 1.879 39.802 38.000 -0.129 0.000 1.228 226 I HN 0.267 nan 8.210 nan 0.000 0.443 227 V N 2.777 122.820 119.914 0.215 0.000 2.347 227 V HA 0.402 4.528 4.120 0.011 0.000 0.280 227 V C -0.984 175.269 176.094 0.264 0.000 1.021 227 V CA 0.071 62.520 62.300 0.249 0.000 0.847 227 V CB 0.882 32.883 31.823 0.298 0.000 0.990 227 V HN 0.757 nan 8.190 nan 0.000 0.444 228 D N 3.048 123.550 120.400 0.170 0.000 2.402 228 D HA 0.214 4.860 4.640 0.011 0.000 0.252 228 D C 1.051 177.402 176.300 0.085 0.000 1.294 228 D CA -0.087 53.990 54.000 0.128 0.000 0.948 228 D CB 1.957 42.809 40.800 0.087 0.000 1.202 228 D HN 0.449 nan 8.370 nan 0.000 0.561 229 S N 1.420 117.151 115.700 0.051 0.000 2.507 229 S HA 0.011 4.488 4.470 0.011 0.000 0.235 229 S C 1.799 176.412 174.600 0.022 0.000 0.988 229 S CA 0.660 58.873 58.200 0.022 0.000 0.944 229 S CB 0.049 63.219 63.200 -0.049 0.000 0.762 229 S HN 0.407 nan 8.310 nan 0.000 0.526 230 G N 0.318 109.122 108.800 0.006 0.000 2.985 230 G HA2 0.249 4.216 3.960 0.011 0.000 0.209 230 G HA3 0.249 4.216 3.960 0.011 0.000 0.209 230 G C 0.186 175.076 174.900 -0.017 0.000 1.165 230 G CA 0.066 45.146 45.100 -0.034 0.000 0.776 230 G HN 0.482 nan 8.290 nan 0.000 0.541 231 T N 0.133 114.699 114.554 0.020 0.000 2.797 231 T HA 0.381 4.738 4.350 0.011 0.000 0.279 231 T C 1.287 176.009 174.700 0.036 0.000 0.991 231 T CA -0.360 61.752 62.100 0.020 0.000 0.979 231 T CB 1.968 70.847 68.868 0.018 0.000 0.943 231 T HN -0.040 nan 8.240 nan 0.000 0.444 232 T N 3.277 117.850 114.554 0.031 0.000 2.732 232 T HA -0.010 4.347 4.350 0.011 0.000 0.261 232 T C 1.105 175.830 174.700 0.041 0.000 1.040 232 T CA 0.941 63.069 62.100 0.046 0.000 1.145 232 T CB -0.076 68.814 68.868 0.035 0.000 0.866 232 T HN 0.437 nan 8.240 nan 0.000 0.427 233 N N 1.120 119.828 118.700 0.013 0.000 2.413 233 N HA 0.385 5.132 4.740 0.011 0.000 0.266 233 N C -0.690 174.815 175.510 -0.008 0.000 1.238 233 N CA -0.737 52.308 53.050 -0.009 0.000 0.972 233 N CB 0.210 38.669 38.487 -0.048 0.000 1.210 233 N HN 0.111 nan 8.380 nan 0.000 0.547 234 L N 0.633 121.839 121.223 -0.029 0.000 2.278 234 L HA 0.346 4.692 4.340 0.011 0.000 0.287 234 L C -0.341 176.506 176.870 -0.039 0.000 1.072 234 L CA -0.003 54.822 54.840 -0.025 0.000 0.819 234 L CB 0.035 42.070 42.059 -0.039 0.000 1.176 234 L HN 0.347 nan 8.230 nan 0.000 0.435 235 R N 6.040 126.521 120.500 -0.032 0.000 2.445 235 R HA 0.717 5.064 4.340 0.011 0.000 0.308 235 R C -1.296 174.993 176.300 -0.018 0.000 0.961 235 R CA -0.752 55.320 56.100 -0.046 0.000 0.862 235 R CB 1.504 31.764 30.300 -0.067 0.000 1.144 235 R HN 0.626 nan 8.270 nan 0.000 0.447 236 L N 3.503 124.737 121.223 0.017 0.000 2.362 236 L HA 0.518 4.865 4.340 0.011 0.000 0.271 236 L C -2.363 174.550 176.870 0.071 0.000 1.002 236 L CA -2.755 52.131 54.840 0.075 0.000 0.818 236 L CB 2.235 44.397 42.059 0.172 0.000 1.298 236 L HN 0.269 nan 8.230 nan 0.000 0.420 237 P HA -0.039 nan 4.420 nan 0.000 0.266 237 P C 0.337 177.716 177.300 0.133 0.000 1.193 237 P CA -0.039 63.109 63.100 0.080 0.000 0.770 237 P CB 0.662 32.439 31.700 0.129 0.000 0.836 238 K N 3.779 124.244 120.400 0.108 0.000 2.049 238 K HA -0.314 4.012 4.320 0.011 0.000 0.219 238 K C 1.765 178.474 176.600 0.182 0.000 1.056 238 K CA 2.298 58.670 56.287 0.142 0.000 0.946 238 K CB -0.239 32.320 32.500 0.100 0.000 0.723 238 K HN 0.228 nan 8.250 nan 0.000 0.453 239 K N -0.008 120.469 120.400 0.128 0.000 2.057 239 K HA -0.117 4.210 4.320 0.011 0.000 0.207 239 K C 1.924 178.586 176.600 0.102 0.000 1.049 239 K CA 1.551 57.890 56.287 0.088 0.000 0.931 239 K CB 0.078 32.598 32.500 0.033 0.000 0.714 239 K HN 0.083 nan 8.250 nan 0.000 0.440 240 V N 0.776 120.775 119.914 0.143 0.000 2.379 240 V HA -0.198 3.928 4.120 0.011 0.000 0.245 240 V C 1.970 178.150 176.094 0.143 0.000 1.044 240 V CA 1.641 64.038 62.300 0.163 0.000 1.036 240 V CB -0.615 31.343 31.823 0.224 0.000 0.664 240 V HN 0.314 nan 8.190 nan 0.000 0.453 241 F N 1.590 121.565 119.950 0.043 0.000 2.126 241 F HA -0.198 4.334 4.527 0.009 0.000 0.299 241 F C 2.355 178.176 175.800 0.034 0.000 1.096 241 F CA 2.118 60.140 58.000 0.037 0.000 1.255 241 F CB -0.253 38.771 39.000 0.041 0.000 0.997 241 F HN 0.238 nan 8.300 nan 0.000 0.479 242 E N 0.278 120.488 120.200 0.017 0.000 2.051 242 E HA -0.199 4.157 4.350 0.011 0.000 0.192 242 E C 2.418 178.925 176.600 -0.155 0.000 0.991 242 E CA 1.104 57.444 56.400 -0.100 0.000 0.799 242 E CB -0.539 29.177 29.700 0.028 0.000 0.748 242 E HN 0.495 nan 8.360 nan 0.000 0.449 243 A N 1.639 124.414 122.820 -0.075 0.000 1.902 243 A HA -0.125 4.202 4.320 0.011 0.000 0.217 243 A C 2.414 179.931 177.584 -0.112 0.000 1.181 243 A CA 1.775 53.770 52.037 -0.070 0.000 0.623 243 A CB -0.685 18.310 19.000 -0.009 0.000 0.818 243 A HN 0.292 nan 8.150 nan 0.000 0.443 244 A N -0.617 122.127 122.820 -0.127 0.000 1.877 244 A HA 0.007 4.333 4.320 0.011 0.000 0.216 244 A C 2.236 179.693 177.584 -0.212 0.000 1.186 244 A CA 1.784 53.736 52.037 -0.141 0.000 0.620 244 A CB -0.981 17.950 19.000 -0.116 0.000 0.822 244 A HN 0.396 nan 8.150 nan 0.000 0.443 245 V N 0.501 120.191 119.914 -0.373 0.000 2.343 245 V HA -0.285 3.842 4.120 0.011 0.000 0.247 245 V C 2.560 178.371 176.094 -0.471 0.000 1.051 245 V CA 2.409 64.427 62.300 -0.469 0.000 1.036 245 V CB -0.696 30.715 31.823 -0.687 0.000 0.654 245 V HN 0.730 nan 8.190 nan 0.000 0.451 246 K N 0.000 120.191 120.400 -0.348 0.000 2.063 246 K HA -0.231 4.096 4.320 0.011 0.000 0.208 246 K C 2.449 178.918 176.600 -0.219 0.000 1.048 246 K CA 1.957 58.079 56.287 -0.274 0.000 0.928 246 K CB -0.315 32.078 32.500 -0.178 0.000 0.713 246 K HN 0.414 nan 8.250 nan 0.000 0.442 247 S N 0.350 115.951 115.700 -0.166 0.000 2.371 247 S HA -0.048 4.428 4.470 0.011 0.000 0.224 247 S C 1.913 176.463 174.600 -0.084 0.000 1.029 247 S CA 0.946 59.087 58.200 -0.100 0.000 0.978 247 S CB -0.215 62.947 63.200 -0.062 0.000 0.833 247 S HN 0.377 nan 8.310 nan 0.000 0.466 248 I N 1.020 121.528 120.570 -0.104 0.000 2.315 248 I HA -0.139 4.038 4.170 0.011 0.000 0.248 248 I C 2.540 178.608 176.117 -0.081 0.000 1.117 248 I CA 1.071 62.374 61.300 0.004 0.000 1.404 248 I CB -0.233 37.840 38.000 0.122 0.000 1.071 248 I HN 0.269 nan 8.210 nan 0.000 0.419 249 K N 0.944 121.117 120.400 -0.378 0.000 2.057 249 K HA -0.125 4.201 4.320 0.011 0.000 0.207 249 K C 2.306 178.841 176.600 -0.108 0.000 1.049 249 K CA 1.486 57.541 56.287 -0.387 0.000 0.931 249 K CB -0.243 31.894 32.500 -0.605 0.000 0.714 249 K HN 0.286 nan 8.250 nan 0.000 0.440 250 A N 1.564 124.318 122.820 -0.110 0.000 1.902 250 A HA -0.134 4.192 4.320 0.011 0.000 0.217 250 A C 2.375 179.950 177.584 -0.016 0.000 1.181 250 A CA 1.899 53.906 52.037 -0.049 0.000 0.623 250 A CB -0.708 18.261 19.000 -0.053 0.000 0.818 250 A HN 0.341 nan 8.150 nan 0.000 0.443 251 A N 0.049 122.864 122.820 -0.009 0.000 1.933 251 A HA -0.046 4.280 4.320 0.011 0.000 0.218 251 A C 2.186 179.755 177.584 -0.026 0.000 1.175 251 A CA 2.117 54.159 52.037 0.007 0.000 0.628 251 A CB -0.666 18.363 19.000 0.049 0.000 0.814 251 A HN 1.088 nan 8.150 nan 0.000 0.444 252 S N -0.311 115.367 115.700 -0.037 0.000 2.582 252 S HA 0.112 4.588 4.470 0.011 0.000 0.234 252 S C 1.144 175.813 174.600 0.114 0.000 0.961 252 S CA 0.561 58.709 58.200 -0.086 0.000 0.953 252 S CB -0.447 62.554 63.200 -0.331 0.000 0.800 252 S HN 0.765 nan 8.310 nan 0.000 0.471 253 S N 1.332 117.082 115.700 0.083 0.000 2.641 253 S HA -0.088 4.388 4.470 0.011 0.000 0.239 253 S C 1.458 176.099 174.600 0.069 0.000 0.972 253 S CA 0.812 59.072 58.200 0.100 0.000 0.954 253 S CB -1.265 61.963 63.200 0.047 0.000 0.767 253 S HN 0.727 nan 8.310 nan 0.000 0.539 254 T N -1.921 112.661 114.554 0.047 0.000 3.107 254 T HA 0.282 4.639 4.350 0.011 0.000 0.249 254 T C 0.335 175.035 174.700 0.001 0.000 1.096 254 T CA -0.286 61.823 62.100 0.014 0.000 1.012 254 T CB 0.014 68.879 68.868 -0.005 0.000 0.977 254 T HN 0.440 nan 8.240 nan 0.000 0.527 255 E N 0.639 120.848 120.200 0.014 0.000 2.378 255 E HA 0.520 4.876 4.350 0.011 0.000 0.265 255 E C -1.216 175.247 176.600 -0.229 0.000 0.932 255 E CA -0.926 55.395 56.400 -0.132 0.000 0.795 255 E CB 2.473 32.063 29.700 -0.183 0.000 1.296 255 E HN 0.092 nan 8.360 nan 0.000 0.438 256 K N 1.485 121.617 120.400 -0.446 0.000 2.323 256 K HA 0.456 4.783 4.320 0.011 0.000 0.259 256 K C -1.594 174.653 176.600 -0.588 0.000 0.947 256 K CA -0.361 55.741 56.287 -0.308 0.000 0.819 256 K CB 0.648 33.056 32.500 -0.154 0.000 1.109 256 K HN 0.247 nan 8.250 nan 0.000 0.429 257 F N 3.682 123.657 119.950 0.042 0.000 2.540 257 F HA 0.408 4.941 4.527 0.010 0.000 0.317 257 F C -1.902 173.912 175.800 0.024 0.000 1.104 257 F CA -2.423 55.513 58.000 -0.107 0.000 0.913 257 F CB 1.239 40.045 39.000 -0.323 0.000 1.170 257 F HN 0.429 nan 8.300 nan 0.000 0.450 258 P HA 0.037 nan 4.420 nan 0.000 0.268 258 P C 0.204 177.659 177.300 0.258 0.000 1.208 258 P CA 0.086 63.279 63.100 0.155 0.000 0.777 258 P CB 0.787 32.543 31.700 0.094 0.000 0.875 259 D N 1.137 121.693 120.400 0.260 0.000 2.218 259 D HA -0.093 4.554 4.640 0.011 0.000 0.204 259 D C 2.054 178.520 176.300 0.277 0.000 0.976 259 D CA 1.591 55.790 54.000 0.331 0.000 0.853 259 D CB -0.451 40.488 40.800 0.232 0.000 0.939 259 D HN 0.516 nan 8.370 nan 0.000 0.481 260 G N -0.684 108.233 108.800 0.194 0.000 2.471 260 G HA2 -0.246 3.721 3.960 0.011 0.000 0.219 260 G HA3 -0.246 3.721 3.960 0.011 0.000 0.219 260 G C 1.333 176.318 174.900 0.141 0.000 1.125 260 G CA 0.339 45.531 45.100 0.154 0.000 0.775 260 G HN 0.339 nan 8.290 nan 0.000 0.548 261 F N 0.460 120.387 119.950 -0.038 0.000 2.113 261 F HA 0.003 4.536 4.527 0.011 0.000 0.297 261 F C 2.126 177.805 175.800 -0.201 0.000 1.103 261 F CA 1.041 58.926 58.000 -0.192 0.000 1.248 261 F CB -0.306 38.439 39.000 -0.425 0.000 0.999 261 F HN 0.226 nan 8.300 nan 0.000 0.475 262 W N 0.396 121.630 121.300 -0.110 0.000 2.611 262 W HA 0.016 4.682 4.660 0.010 0.000 0.251 262 W C 1.589 178.178 176.519 0.117 0.000 1.265 262 W CA 0.278 57.464 57.345 -0.264 0.000 1.295 262 W CB -0.351 29.020 29.460 -0.148 0.000 1.129 262 W HN 0.008 nan 8.180 nan 0.000 0.630 263 L N 0.158 121.546 121.223 0.276 0.000 2.607 263 L HA 0.330 4.677 4.340 0.011 0.000 0.228 263 L C 1.789 178.753 176.870 0.158 0.000 1.123 263 L CA 0.532 55.524 54.840 0.253 0.000 0.890 263 L CB -0.583 41.587 42.059 0.185 0.000 1.103 263 L HN 0.183 nan 8.230 nan 0.000 0.468 264 G N 0.270 109.134 108.800 0.108 0.000 2.143 264 G HA2 -0.279 3.687 3.960 0.011 0.000 0.248 264 G HA3 -0.279 3.687 3.960 0.011 0.000 0.248 264 G C 0.617 175.542 174.900 0.042 0.000 0.991 264 G CA 0.697 45.828 45.100 0.051 0.000 0.689 264 G HN 0.471 nan 8.290 nan 0.000 0.522 265 E N -0.270 119.963 120.200 0.055 0.000 2.048 265 E HA 0.108 4.465 4.350 0.011 0.000 0.193 265 E C 1.257 177.900 176.600 0.071 0.000 0.956 265 E CA 0.199 56.636 56.400 0.062 0.000 0.846 265 E CB 0.012 29.754 29.700 0.070 0.000 0.827 265 E HN 0.672 nan 8.360 nan 0.000 0.466 266 Q N 1.588 121.443 119.800 0.093 0.000 2.354 266 Q HA 0.301 4.647 4.340 0.011 0.000 0.244 266 Q C -0.097 176.005 176.000 0.170 0.000 0.969 266 Q CA -0.199 55.668 55.803 0.106 0.000 0.885 266 Q CB 0.864 29.665 28.738 0.106 0.000 1.241 266 Q HN 0.226 nan 8.270 nan 0.000 0.461 267 L N -1.438 119.863 121.223 0.131 0.000 2.334 267 L HA 0.862 5.208 4.340 0.011 0.000 0.270 267 L C -0.571 176.340 176.870 0.068 0.000 1.018 267 L CA -1.157 53.784 54.840 0.168 0.000 0.811 267 L CB 1.209 43.321 42.059 0.090 0.000 1.271 267 L HN 0.360 nan 8.230 nan 0.000 0.443 268 V N 1.089 121.012 119.914 0.015 0.000 2.628 268 V HA 0.650 4.776 4.120 0.011 0.000 0.306 268 V C -0.513 175.380 176.094 -0.334 0.000 1.045 268 V CA -0.233 61.870 62.300 -0.327 0.000 0.905 268 V CB 1.657 33.058 31.823 -0.703 0.000 0.997 268 V HN 1.059 nan 8.190 nan 0.000 0.436 269 c N 5.358 123.662 118.600 -0.494 0.000 2.848 269 c HA 0.779 5.356 4.570 0.011 0.000 0.317 269 c C -0.975 172.825 174.090 -0.483 0.000 1.260 269 c CA -0.955 55.189 56.329 -0.308 0.000 1.656 269 c CB 1.793 44.202 42.510 -0.168 0.000 2.174 269 c HN 0.915 nan 8.230 nan 0.000 0.479 270 W N 0.476 121.782 121.300 0.009 0.000 3.118 270 W HA 0.384 5.051 4.660 0.011 0.000 0.328 270 W C -0.526 175.988 176.519 -0.009 0.000 1.239 270 W CA -0.441 56.898 57.345 -0.010 0.000 1.176 270 W CB 1.208 30.662 29.460 -0.011 0.000 1.433 270 W HN 0.770 nan 8.180 nan 0.000 0.562 271 Q N 1.841 121.781 119.800 0.232 0.000 2.263 271 Q HA 0.306 4.652 4.340 0.011 0.000 0.289 271 Q C 0.404 176.480 176.000 0.127 0.000 1.061 271 Q CA 0.214 56.093 55.803 0.127 0.000 0.927 271 Q CB 0.854 29.648 28.738 0.094 0.000 1.154 271 Q HN 0.431 nan 8.270 nan 0.000 0.378 272 A N 4.031 126.906 122.820 0.092 0.000 2.567 272 A HA 0.237 4.563 4.320 0.011 0.000 0.263 272 A C 1.249 178.886 177.584 0.088 0.000 1.030 272 A CA 0.932 53.021 52.037 0.086 0.000 0.833 272 A CB -1.221 17.813 19.000 0.057 0.000 0.924 272 A HN 1.532 nan 8.150 nan 0.000 0.518 273 G N 1.806 110.671 108.800 0.109 0.000 2.157 273 G HA2 -0.193 3.774 3.960 0.011 0.000 0.239 273 G HA3 -0.193 3.774 3.960 0.011 0.000 0.239 273 G C 0.708 175.643 174.900 0.059 0.000 0.982 273 G CA 0.975 46.134 45.100 0.099 0.000 0.650 273 G HN 2.132 nan 8.290 nan 0.000 0.527 274 T N -1.836 112.736 114.554 0.031 0.000 3.129 274 T HA 0.404 4.760 4.350 0.011 0.000 0.267 274 T C 0.834 175.374 174.700 -0.266 0.000 1.018 274 T CA 0.829 62.900 62.100 -0.048 0.000 0.903 274 T CB 0.406 69.281 68.868 0.012 0.000 1.067 274 T HN 0.376 nan 8.240 nan 0.000 0.549 275 T N 6.041 120.370 114.554 -0.374 0.000 2.822 275 T HA 0.149 4.505 4.350 0.011 0.000 0.288 275 T C -2.080 172.025 174.700 -0.993 0.000 0.991 275 T CA -0.502 61.002 62.100 -0.994 0.000 1.176 275 T CB 0.608 68.723 68.868 -1.255 0.000 0.951 275 T HN 0.254 nan 8.240 nan 0.000 0.526 276 P HA 0.105 nan 4.420 nan 0.000 0.226 276 P C 0.290 177.462 177.300 -0.212 0.000 1.783 276 P CA -0.365 62.443 63.100 -0.486 0.000 0.980 276 P CB -0.303 31.137 31.700 -0.434 0.000 1.967 277 W N 2.256 123.521 121.300 -0.059 0.000 2.305 277 W HA -0.299 4.368 4.660 0.010 0.000 0.308 277 W C 2.164 178.792 176.519 0.181 0.000 1.226 277 W CA 1.489 58.872 57.345 0.063 0.000 1.253 277 W CB -1.445 28.018 29.460 0.006 0.000 1.146 277 W HN 0.304 nan 8.180 nan 0.000 0.507 278 N N 1.661 120.618 118.700 0.429 0.000 2.258 278 N HA -0.235 4.512 4.740 0.011 0.000 0.187 278 N C 1.486 177.146 175.510 0.249 0.000 1.012 278 N CA 2.028 55.340 53.050 0.437 0.000 0.870 278 N CB -1.104 37.531 38.487 0.247 0.000 0.977 278 N HN 0.437 nan 8.380 nan 0.000 0.434 279 I N -4.097 116.524 120.570 0.085 0.000 3.428 279 I HA 0.226 4.403 4.170 0.011 0.000 0.286 279 I C -0.575 175.416 176.117 -0.211 0.000 1.287 279 I CA -0.104 61.136 61.300 -0.100 0.000 1.396 279 I CB -0.184 37.669 38.000 -0.245 0.000 1.062 279 I HN -0.142 nan 8.210 nan 0.000 0.471 280 F N 4.172 124.253 119.950 0.219 0.000 2.415 280 F HA 0.569 5.102 4.527 0.010 0.000 0.348 280 F C -2.032 173.932 175.800 0.273 0.000 1.119 280 F CA -2.894 55.275 58.000 0.282 0.000 1.069 280 F CB 0.786 39.959 39.000 0.289 0.000 1.124 280 F HN -0.114 nan 8.300 nan 0.000 0.472 281 P HA 0.163 nan 4.420 nan 0.000 0.272 281 P C -0.713 176.793 177.300 0.345 0.000 1.240 281 P CA -0.211 63.076 63.100 0.312 0.000 0.791 281 P CB 1.477 33.315 31.700 0.230 0.000 0.978 282 V N -0.773 119.266 119.914 0.208 0.000 2.644 282 V HA 0.524 4.650 4.120 0.011 0.000 0.295 282 V C 0.088 176.272 176.094 0.149 0.000 1.053 282 V CA -0.725 61.679 62.300 0.174 0.000 0.987 282 V CB 0.689 32.553 31.823 0.070 0.000 1.006 282 V HN 0.298 nan 8.190 nan 0.000 0.472 283 I N 3.068 123.720 120.570 0.138 0.000 2.389 283 I HA 0.417 4.594 4.170 0.011 0.000 0.288 283 I C 0.064 176.171 176.117 -0.017 0.000 0.999 283 I CA -0.083 61.243 61.300 0.044 0.000 1.129 283 I CB 1.908 39.913 38.000 0.007 0.000 1.288 283 I HN 0.692 nan 8.210 nan 0.000 0.444 284 S N 7.251 122.916 115.700 -0.058 0.000 2.429 284 S HA 0.592 5.068 4.470 0.011 0.000 0.302 284 S C -0.346 174.143 174.600 -0.185 0.000 1.115 284 S CA -0.577 57.531 58.200 -0.152 0.000 1.095 284 S CB 0.901 64.009 63.200 -0.153 0.000 0.987 284 S HN 0.350 nan 8.310 nan 0.000 0.474 285 L N 3.996 125.035 121.223 -0.307 0.000 2.287 285 L HA 0.484 4.830 4.340 0.011 0.000 0.287 285 L C -1.248 175.337 176.870 -0.475 0.000 1.022 285 L CA -0.767 53.882 54.840 -0.319 0.000 0.814 285 L CB 0.677 42.538 42.059 -0.329 0.000 1.217 285 L HN 0.595 nan 8.230 nan 0.000 0.420 286 Y N 3.932 123.946 120.300 -0.476 0.000 2.326 286 Y HA 0.513 5.069 4.550 0.011 0.000 0.337 286 Y C 0.097 175.673 175.900 -0.541 0.000 1.023 286 Y CA -0.374 57.400 58.100 -0.545 0.000 1.143 286 Y CB 1.242 39.428 38.460 -0.456 0.000 1.183 286 Y HN 0.364 nan 8.280 nan 0.000 0.485 287 L N 4.128 124.936 121.223 -0.692 0.000 2.334 287 L HA 0.490 4.837 4.340 0.011 0.000 0.273 287 L C 0.084 176.710 176.870 -0.407 0.000 1.013 287 L CA -1.116 53.360 54.840 -0.607 0.000 0.816 287 L CB 1.737 43.262 42.059 -0.889 0.000 1.278 287 L HN 0.616 nan 8.230 nan 0.000 0.431 288 M N 1.420 120.941 119.600 -0.133 0.000 2.251 288 M HA 0.179 4.666 4.480 0.011 0.000 0.343 288 M C 0.491 176.877 176.300 0.143 0.000 1.245 288 M CA 0.421 55.733 55.300 0.021 0.000 1.061 288 M CB 0.691 33.330 32.600 0.064 0.000 1.723 288 M HN 0.734 nan 8.290 nan 0.000 0.449 289 G N 3.325 112.263 108.800 0.229 0.000 2.543 289 G HA2 0.250 4.217 3.960 0.011 0.000 0.267 289 G HA3 0.250 4.217 3.960 0.011 0.000 0.267 289 G C -0.024 175.047 174.900 0.285 0.000 1.406 289 G CA -0.335 44.999 45.100 0.390 0.000 1.048 289 G HN 0.878 nan 8.290 nan 0.000 0.548 290 E N -1.640 118.724 120.200 0.274 0.000 2.340 290 E HA 0.119 4.476 4.350 0.011 0.000 0.194 290 E C 0.906 177.582 176.600 0.127 0.000 0.996 290 E CA 0.094 56.598 56.400 0.173 0.000 0.869 290 E CB 0.684 30.464 29.700 0.134 0.000 0.835 290 E HN 0.300 nan 8.360 nan 0.000 0.493 291 V N -1.588 118.413 119.914 0.145 0.000 3.103 291 V HA 0.403 4.529 4.120 0.011 0.000 0.318 291 V C 0.205 176.363 176.094 0.106 0.000 1.114 291 V CA -1.056 61.308 62.300 0.107 0.000 1.020 291 V CB 1.590 33.474 31.823 0.100 0.000 1.085 291 V HN -0.176 nan 8.190 nan 0.000 0.446 292 T N 3.366 117.968 114.554 0.080 0.000 2.905 292 T HA 0.087 4.443 4.350 0.011 0.000 0.299 292 T C 0.705 175.452 174.700 0.079 0.000 1.024 292 T CA 1.124 63.266 62.100 0.070 0.000 1.151 292 T CB -0.571 68.328 68.868 0.053 0.000 0.987 292 T HN 1.017 nan 8.240 nan 0.000 0.535 293 N N 1.299 120.043 118.700 0.074 0.000 2.693 293 N HA -0.160 4.586 4.740 0.011 0.000 0.249 293 N C -0.174 175.398 175.510 0.103 0.000 1.119 293 N CA 0.893 53.988 53.050 0.075 0.000 0.717 293 N CB -0.557 37.965 38.487 0.060 0.000 1.071 293 N HN 0.732 nan 8.380 nan 0.000 0.555 294 Q N 0.632 120.511 119.800 0.132 0.000 2.340 294 Q HA 0.570 4.917 4.340 0.011 0.000 0.268 294 Q C -0.445 175.685 176.000 0.216 0.000 1.031 294 Q CA -0.289 55.623 55.803 0.182 0.000 0.804 294 Q CB 1.845 30.707 28.738 0.207 0.000 1.286 294 Q HN 0.298 nan 8.270 nan 0.000 0.448 295 S N 2.659 118.504 115.700 0.243 0.000 2.811 295 S HA 0.912 5.389 4.470 0.011 0.000 0.311 295 S C -0.722 174.053 174.600 0.292 0.000 1.152 295 S CA -0.615 57.710 58.200 0.208 0.000 0.864 295 S CB 1.401 64.659 63.200 0.096 0.000 1.226 295 S HN 0.619 nan 8.310 nan 0.000 0.541 296 F N -1.466 118.478 119.950 -0.010 0.000 2.686 296 F HA 0.845 5.379 4.527 0.012 0.000 0.311 296 F C -0.948 174.567 175.800 -0.475 0.000 1.128 296 F CA -1.206 56.651 58.000 -0.239 0.000 0.946 296 F CB 1.246 39.942 39.000 -0.506 0.000 1.336 296 F HN 0.984 nan 8.300 nan 0.000 0.457 297 R N 2.331 122.503 120.500 -0.545 0.000 2.807 297 R HA 0.884 5.231 4.340 0.011 0.000 0.276 297 R C -1.528 174.469 176.300 -0.504 0.000 0.979 297 R CA -0.963 54.583 56.100 -0.923 0.000 0.928 297 R CB 2.632 31.919 30.300 -1.687 0.000 1.191 297 R HN 1.015 nan 8.270 nan 0.000 0.471 298 I N -0.851 119.384 120.570 -0.558 0.000 2.465 298 I HA 0.486 4.663 4.170 0.011 0.000 0.291 298 I C -1.042 174.917 176.117 -0.262 0.000 1.014 298 I CA -0.766 60.281 61.300 -0.421 0.000 1.093 298 I CB 2.574 40.115 38.000 -0.765 0.000 1.267 298 I HN 0.492 nan 8.210 nan 0.000 0.431 299 T N 7.067 121.600 114.554 -0.035 0.000 2.771 299 T HA 0.545 4.901 4.350 0.011 0.000 0.281 299 T C -0.040 174.757 174.700 0.162 0.000 0.982 299 T CA -0.360 61.748 62.100 0.014 0.000 0.978 299 T CB 1.143 70.006 68.868 -0.008 0.000 0.930 299 T HN 0.329 nan 8.240 nan 0.000 0.447 300 I N 4.368 125.012 120.570 0.124 0.000 2.336 300 I HA 0.382 4.558 4.170 0.011 0.000 0.292 300 I C 0.214 176.409 176.117 0.130 0.000 0.991 300 I CA -0.703 60.698 61.300 0.168 0.000 1.227 300 I CB 0.995 39.112 38.000 0.195 0.000 1.366 300 I HN 0.472 nan 8.210 nan 0.000 0.466 301 L N 7.774 129.008 121.223 0.020 0.000 2.399 301 L HA 0.372 4.718 4.340 0.011 0.000 0.265 301 L C -1.077 175.643 176.870 -0.250 0.000 1.089 301 L CA -1.434 53.351 54.840 -0.093 0.000 0.802 301 L CB 1.057 42.987 42.059 -0.215 0.000 1.180 301 L HN 0.346 nan 8.230 nan 0.000 0.454 302 P HA -0.163 nan 4.420 nan 0.000 0.220 302 P C 0.814 177.744 177.300 -0.616 0.000 1.148 302 P CA 1.077 63.629 63.100 -0.913 0.000 0.803 302 P CB 0.295 31.846 31.700 -0.250 0.000 0.782 303 Q N -0.407 119.025 119.800 -0.614 0.000 2.439 303 Q HA -0.109 4.238 4.340 0.011 0.000 0.211 303 Q C 2.314 178.146 176.000 -0.279 0.000 0.978 303 Q CA 1.286 56.690 55.803 -0.665 0.000 0.897 303 Q CB -0.482 27.750 28.738 -0.844 0.000 0.956 303 Q HN 0.456 nan 8.270 nan 0.000 0.483 304 Q N -1.412 118.245 119.800 -0.238 0.000 2.200 304 Q HA -0.044 4.303 4.340 0.011 0.000 0.197 304 Q C 1.051 177.066 176.000 0.026 0.000 0.953 304 Q CA 0.803 56.565 55.803 -0.069 0.000 0.851 304 Q CB 0.167 28.899 28.738 -0.009 0.000 0.938 304 Q HN 0.663 nan 8.270 nan 0.000 0.488 305 Y N -1.149 119.161 120.300 0.017 0.000 2.471 305 Y HA 0.350 4.907 4.550 0.012 0.000 0.286 305 Y C 0.030 175.942 175.900 0.021 0.000 1.188 305 Y CA -0.047 58.046 58.100 -0.012 0.000 1.286 305 Y CB -0.027 38.405 38.460 -0.046 0.000 1.072 305 Y HN -0.141 nan 8.280 nan 0.000 0.517 306 L N 3.004 124.248 121.223 0.035 0.000 2.356 306 L HA 0.406 4.753 4.340 0.011 0.000 0.264 306 L C -0.029 177.013 176.870 0.287 0.000 1.029 306 L CA -0.602 54.325 54.840 0.146 0.000 0.897 306 L CB 0.933 42.945 42.059 -0.078 0.000 1.256 306 L HN 0.110 nan 8.230 nan 0.000 0.444 307 R N 5.258 125.923 120.500 0.274 0.000 2.401 307 R HA 0.222 4.568 4.340 0.011 0.000 0.299 307 R C -2.229 174.269 176.300 0.329 0.000 1.064 307 R CA -1.149 55.105 56.100 0.256 0.000 1.000 307 R CB 0.781 31.172 30.300 0.151 0.000 0.973 307 R HN 0.198 nan 8.270 nan 0.000 0.438 308 P HA 0.017 nan 4.420 nan 0.000 0.276 308 P C -0.868 176.431 177.300 -0.001 0.000 1.235 308 P CA -0.144 62.998 63.100 0.069 0.000 0.772 308 P CB 1.257 33.005 31.700 0.081 0.000 0.871 309 V N 0.332 120.201 119.914 -0.075 0.000 2.680 309 V HA 0.453 4.579 4.120 0.011 0.000 0.309 309 V C 0.066 176.118 176.094 -0.069 0.000 1.052 309 V CA -1.140 61.136 62.300 -0.040 0.000 0.908 309 V CB 1.988 33.809 31.823 -0.004 0.000 1.001 309 V HN 0.296 nan 8.190 nan 0.000 0.431 310 E N 2.368 122.541 120.200 -0.045 0.000 2.480 310 E HA 0.004 4.360 4.350 0.011 0.000 0.258 310 E C -0.168 176.405 176.600 -0.045 0.000 0.984 310 E CA 0.314 56.688 56.400 -0.044 0.000 0.930 310 E CB 0.554 30.235 29.700 -0.032 0.000 0.936 310 E HN 0.839 nan 8.360 nan 0.000 0.466 311 D N 3.660 124.031 120.400 -0.050 0.000 2.383 311 D HA -0.057 4.590 4.640 0.011 0.000 0.275 311 D C 0.999 177.280 176.300 -0.033 0.000 1.344 311 D CA -0.002 53.971 54.000 -0.045 0.000 0.984 311 D CB 0.612 41.386 40.800 -0.043 0.000 1.104 311 D HN 0.098 nan 8.370 nan 0.000 0.524 312 V N 4.096 123.993 119.914 -0.029 0.000 2.546 312 V HA -0.236 3.890 4.120 0.011 0.000 0.254 312 V C 1.674 177.755 176.094 -0.021 0.000 1.076 312 V CA 2.082 64.368 62.300 -0.023 0.000 1.087 312 V CB -0.774 31.038 31.823 -0.018 0.000 0.674 312 V HN 0.645 nan 8.190 nan 0.000 0.470 313 A N -0.702 122.104 122.820 -0.023 0.000 3.563 313 A HA 0.357 4.683 4.320 0.011 0.000 0.195 313 A C 0.897 178.469 177.584 -0.020 0.000 1.891 313 A CA 0.344 52.369 52.037 -0.021 0.000 1.864 313 A CB -0.353 18.633 19.000 -0.023 0.000 1.323 313 A HN 0.304 nan 8.150 nan 0.000 0.390 314 T N 2.032 116.574 114.554 -0.020 0.000 2.727 314 T HA 0.359 4.715 4.350 0.011 0.000 0.298 314 T C -0.062 174.628 174.700 -0.018 0.000 0.942 314 T CA 0.054 62.144 62.100 -0.017 0.000 0.997 314 T CB 0.505 69.365 68.868 -0.014 0.000 0.917 314 T HN 0.312 nan 8.240 nan 0.000 0.487 315 S N 3.817 119.507 115.700 -0.017 0.000 3.570 315 S HA -0.000 4.476 4.470 0.011 0.000 0.259 315 S C 1.183 175.778 174.600 -0.010 0.000 1.150 315 S CA -0.023 58.167 58.200 -0.017 0.000 1.139 315 S CB -0.206 62.985 63.200 -0.015 0.000 1.624 315 S HN 0.786 nan 8.310 nan 0.000 0.525 316 Q N 1.063 120.858 119.800 -0.009 0.000 2.143 316 Q HA 0.120 4.466 4.340 0.011 0.000 0.242 316 Q C -0.890 175.116 176.000 0.010 0.000 0.790 316 Q CA 0.093 55.897 55.803 0.001 0.000 0.954 316 Q CB 0.689 29.427 28.738 -0.001 0.000 1.155 316 Q HN 0.456 nan 8.270 nan 0.000 0.474 317 D N 0.938 121.339 120.400 0.002 0.000 2.671 317 D HA 0.219 4.866 4.640 0.011 0.000 0.232 317 D C -1.288 175.012 176.300 -0.001 0.000 1.114 317 D CA -0.444 53.568 54.000 0.020 0.000 0.858 317 D CB 1.809 42.614 40.800 0.008 0.000 1.544 317 D HN 0.065 nan 8.370 nan 0.000 0.471 318 D N 1.055 121.482 120.400 0.045 0.000 2.343 318 D HA 0.186 4.832 4.640 0.011 0.000 0.255 318 D C -0.148 176.060 176.300 -0.154 0.000 1.187 318 D CA 0.175 54.139 54.000 -0.060 0.000 0.875 318 D CB 0.817 41.681 40.800 0.107 0.000 1.136 318 D HN 0.191 nan 8.370 nan 0.000 0.469 319 c N 3.021 121.387 118.600 -0.389 0.000 2.435 319 c HA 0.634 5.210 4.570 0.011 0.000 0.333 319 c C -0.521 173.276 174.090 -0.489 0.000 1.202 319 c CA -0.745 55.416 56.329 -0.279 0.000 1.830 319 c CB 0.027 42.453 42.510 -0.141 0.000 2.326 319 c HN 0.529 nan 8.230 nan 0.000 0.507 320 Y N -0.111 120.257 120.300 0.115 0.000 2.588 320 Y HA 0.566 5.122 4.550 0.010 0.000 0.343 320 Y C -0.030 176.010 175.900 0.233 0.000 1.065 320 Y CA -1.018 57.189 58.100 0.179 0.000 1.038 320 Y CB 1.221 39.822 38.460 0.234 0.000 1.297 320 Y HN 0.425 nan 8.280 nan 0.000 0.467 321 K N 1.088 121.711 120.400 0.371 0.000 2.259 321 K HA 0.377 4.703 4.320 0.011 0.000 0.252 321 K C -1.514 175.208 176.600 0.204 0.000 0.936 321 K CA -0.982 55.457 56.287 0.253 0.000 0.810 321 K CB 1.985 34.566 32.500 0.135 0.000 1.143 321 K HN 0.550 nan 8.250 nan 0.000 0.427 322 F N 2.168 121.946 119.950 -0.287 0.000 2.494 322 F HA 0.117 4.650 4.527 0.010 0.000 0.369 322 F C 0.527 176.284 175.800 -0.071 0.000 1.098 322 F CA -0.554 57.241 58.000 -0.341 0.000 1.154 322 F CB 0.348 38.814 39.000 -0.889 0.000 1.103 322 F HN 0.611 nan 8.300 nan 0.000 0.549 323 A N 7.900 130.594 122.820 -0.208 0.000 2.579 323 A HA 0.387 4.713 4.320 0.011 0.000 0.273 323 A C 0.132 177.534 177.584 -0.302 0.000 1.363 323 A CA -0.170 51.767 52.037 -0.168 0.000 0.953 323 A CB -1.119 17.878 19.000 -0.004 0.000 1.034 323 A HN 0.613 nan 8.150 nan 0.000 0.536 324 I N 1.182 121.354 120.570 -0.663 0.000 2.447 324 I HA 0.346 4.522 4.170 0.011 0.000 0.287 324 I C -0.198 175.839 176.117 -0.133 0.000 1.023 324 I CA -0.328 60.698 61.300 -0.458 0.000 1.083 324 I CB 2.264 39.855 38.000 -0.682 0.000 1.245 324 I HN 0.298 nan 8.210 nan 0.000 0.434 325 S N 4.337 120.001 115.700 -0.060 0.000 2.632 325 S HA 0.486 4.963 4.470 0.011 0.000 0.289 325 S C -0.831 173.443 174.600 -0.543 0.000 1.115 325 S CA -0.916 57.143 58.200 -0.235 0.000 0.889 325 S CB 2.029 65.123 63.200 -0.177 0.000 1.116 325 S HN 0.643 nan 8.310 nan 0.000 0.486 326 Q N 0.574 119.745 119.800 -1.048 0.000 2.327 326 Q HA 0.527 4.874 4.340 0.011 0.000 0.254 326 Q C -0.582 175.220 176.000 -0.330 0.000 0.952 326 Q CA -0.183 55.132 55.803 -0.814 0.000 0.884 326 Q CB 0.910 29.125 28.738 -0.870 0.000 1.224 326 Q HN 0.754 nan 8.270 nan 0.000 0.422 327 S N 0.996 116.582 115.700 -0.189 0.000 2.568 327 S HA 0.452 4.929 4.470 0.011 0.000 0.293 327 S C -0.299 174.243 174.600 -0.098 0.000 1.089 327 S CA -0.212 57.913 58.200 -0.125 0.000 0.945 327 S CB 1.607 64.745 63.200 -0.103 0.000 1.077 327 S HN 0.710 nan 8.310 nan 0.000 0.485 328 S N 0.730 116.371 115.700 -0.099 0.000 2.730 328 S HA 0.188 4.665 4.470 0.011 0.000 0.244 328 S C 0.479 174.988 174.600 -0.152 0.000 1.022 328 S CA 0.292 58.431 58.200 -0.102 0.000 1.014 328 S CB -0.113 63.047 63.200 -0.066 0.000 0.963 328 S HN 0.921 nan 8.310 nan 0.000 0.540 329 T N -2.055 112.404 114.554 -0.159 0.000 3.516 329 T HA 0.629 4.985 4.350 0.011 0.000 0.300 329 T C 0.724 175.299 174.700 -0.207 0.000 0.995 329 T CA 0.027 62.018 62.100 -0.181 0.000 0.982 329 T CB 0.082 68.868 68.868 -0.136 0.000 1.199 329 T HN 1.369 nan 8.240 nan 0.000 0.481 330 G N 1.026 109.703 108.800 -0.206 0.000 2.661 330 G HA2 -0.001 3.965 3.960 0.011 0.000 0.685 330 G HA3 -0.001 3.965 3.960 0.011 0.000 0.685 330 G C -0.464 174.377 174.900 -0.099 0.000 1.298 330 G CA -0.657 44.351 45.100 -0.154 0.000 0.855 330 G HN 0.493 nan 8.290 nan 0.000 0.560 331 T N -0.045 114.478 114.554 -0.051 0.000 2.919 331 T HA 0.482 4.838 4.350 0.011 0.000 0.302 331 T C 0.369 175.034 174.700 -0.058 0.000 1.031 331 T CA 0.231 62.313 62.100 -0.030 0.000 1.127 331 T CB 1.277 70.149 68.868 0.005 0.000 0.952 331 T HN 1.163 nan 8.240 nan 0.000 0.540 332 V N 4.949 124.834 119.914 -0.047 0.000 2.409 332 V HA 0.300 4.426 4.120 0.011 0.000 0.290 332 V C -0.050 176.041 176.094 -0.005 0.000 1.017 332 V CA -0.662 61.613 62.300 -0.042 0.000 0.841 332 V CB 1.430 33.220 31.823 -0.055 0.000 1.003 332 V HN 0.898 nan 8.190 nan 0.000 0.426 333 M N 4.577 124.191 119.600 0.024 0.000 2.497 333 M HA 0.354 4.840 4.480 0.011 0.000 0.336 333 M C 1.020 177.367 176.300 0.079 0.000 1.378 333 M CA 0.192 55.523 55.300 0.052 0.000 1.375 333 M CB 0.415 33.060 32.600 0.074 0.000 1.337 333 M HN 0.802 nan 8.290 nan 0.000 0.461 334 G N 0.954 109.791 108.800 0.062 0.000 2.508 334 G HA2 0.454 4.421 3.960 0.011 0.000 0.278 334 G HA3 0.454 4.421 3.960 0.011 0.000 0.278 334 G C 0.908 175.867 174.900 0.097 0.000 1.389 334 G CA -0.000 45.142 45.100 0.071 0.000 1.050 334 G HN 0.726 nan 8.290 nan 0.000 0.522 335 A N -1.064 121.818 122.820 0.102 0.000 1.917 335 A HA -0.096 4.231 4.320 0.011 0.000 0.219 335 A C 2.579 180.246 177.584 0.139 0.000 1.182 335 A CA 3.186 55.303 52.037 0.133 0.000 0.633 335 A CB -1.030 18.096 19.000 0.211 0.000 0.819 335 A HN 1.381 nan 8.150 nan 0.000 0.448 336 V N -2.646 117.341 119.914 0.122 0.000 2.759 336 V HA -0.131 3.995 4.120 0.011 0.000 0.256 336 V C 1.994 178.166 176.094 0.130 0.000 1.080 336 V CA 1.559 63.928 62.300 0.115 0.000 1.101 336 V CB -0.768 31.115 31.823 0.099 0.000 0.698 336 V HN 0.412 nan 8.190 nan 0.000 0.477 337 I N -0.063 120.595 120.570 0.148 0.000 2.400 337 I HA 0.003 4.180 4.170 0.011 0.000 0.248 337 I C 2.567 178.881 176.117 0.327 0.000 1.109 337 I CA 1.658 63.081 61.300 0.206 0.000 1.425 337 I CB -0.756 37.330 38.000 0.144 0.000 1.094 337 I HN 0.329 nan 8.210 nan 0.000 0.425 338 M N 0.105 119.856 119.600 0.251 0.000 2.296 338 M HA -0.100 4.387 4.480 0.011 0.000 0.265 338 M C 0.501 176.928 176.300 0.212 0.000 1.064 338 M CA 0.779 56.242 55.300 0.272 0.000 1.109 338 M CB -0.374 32.307 32.600 0.135 0.000 1.396 338 M HN 0.095 nan 8.290 nan 0.000 0.430 339 E N 0.541 120.804 120.200 0.106 0.000 2.465 339 E HA 0.076 4.433 4.350 0.011 0.000 0.260 339 E C 1.020 177.545 176.600 -0.126 0.000 0.980 339 E CA 0.585 56.990 56.400 0.008 0.000 0.927 339 E CB 0.182 29.902 29.700 0.034 0.000 0.934 339 E HN 0.514 nan 8.360 nan 0.000 0.459 340 G N 2.900 111.603 108.800 -0.163 0.000 2.225 340 G HA2 -0.300 3.666 3.960 0.011 0.000 0.254 340 G HA3 -0.300 3.666 3.960 0.011 0.000 0.254 340 G C -0.077 174.573 174.900 -0.416 0.000 0.988 340 G CA -0.195 44.709 45.100 -0.326 0.000 0.625 340 G HN 0.455 nan 8.290 nan 0.000 0.527 341 F N -0.718 119.273 119.950 0.068 0.000 2.538 341 F HA 0.684 5.217 4.527 0.011 0.000 0.325 341 F C 0.067 175.923 175.800 0.093 0.000 1.066 341 F CA -1.532 56.526 58.000 0.097 0.000 0.946 341 F CB 1.407 40.493 39.000 0.144 0.000 1.199 341 F HN 0.028 nan 8.300 nan 0.000 0.473 342 Y N 2.384 122.757 120.300 0.121 0.000 2.328 342 Y HA 0.623 5.179 4.550 0.011 0.000 0.337 342 Y C -1.042 174.728 175.900 -0.217 0.000 1.008 342 Y CA -1.295 56.776 58.100 -0.049 0.000 1.129 342 Y CB 0.961 39.382 38.460 -0.066 0.000 1.185 342 Y HN 0.265 nan 8.280 nan 0.000 0.476 343 V N 7.372 126.936 119.914 -0.584 0.000 2.378 343 V HA 0.374 4.500 4.120 0.011 0.000 0.288 343 V C -0.709 174.807 176.094 -0.964 0.000 1.016 343 V CA -1.025 60.764 62.300 -0.853 0.000 0.840 343 V CB 1.283 32.680 31.823 -0.710 0.000 0.994 343 V HN 0.566 nan 8.190 nan 0.000 0.431 344 V N 5.416 124.703 119.914 -1.045 0.000 2.370 344 V HA 0.418 4.545 4.120 0.011 0.000 0.279 344 V C -0.393 175.150 176.094 -0.919 0.000 1.029 344 V CA -0.273 61.540 62.300 -0.812 0.000 0.870 344 V CB 1.111 32.599 31.823 -0.558 0.000 0.984 344 V HN 0.716 nan 8.190 nan 0.000 0.451 345 F N 2.748 122.185 119.950 -0.854 0.000 2.425 345 F HA 0.283 4.816 4.527 0.010 0.000 0.354 345 F C 0.839 176.271 175.800 -0.612 0.000 1.162 345 F CA -0.478 56.944 58.000 -0.963 0.000 1.250 345 F CB 0.453 38.320 39.000 -1.889 0.000 1.579 345 F HN 0.438 nan 8.300 nan 0.000 0.589 346 D N 2.682 122.946 120.400 -0.228 0.000 2.551 346 D HA 0.079 4.725 4.640 0.011 0.000 0.223 346 D C 1.486 177.813 176.300 0.045 0.000 1.144 346 D CA 0.163 54.121 54.000 -0.069 0.000 1.025 346 D CB 0.197 40.970 40.800 -0.044 0.000 1.085 346 D HN 0.429 nan 8.370 nan 0.000 0.506 347 R N 1.365 121.933 120.500 0.113 0.000 2.091 347 R HA -0.145 4.202 4.340 0.011 0.000 0.238 347 R C 2.146 178.571 176.300 0.208 0.000 1.136 347 R CA 1.536 57.799 56.100 0.272 0.000 0.959 347 R CB -0.119 30.390 30.300 0.349 0.000 0.856 347 R HN 0.340 nan 8.270 nan 0.000 0.437 348 A N 1.125 124.035 122.820 0.149 0.000 1.940 348 A HA -0.164 4.163 4.320 0.011 0.000 0.219 348 A C 1.709 179.329 177.584 0.060 0.000 1.176 348 A CA 1.379 53.478 52.037 0.105 0.000 0.631 348 A CB -0.208 18.840 19.000 0.080 0.000 0.814 348 A HN 0.244 nan 8.150 nan 0.000 0.446 349 R N -1.277 119.241 120.500 0.030 0.000 2.546 349 R HA 0.193 4.539 4.340 0.011 0.000 0.320 349 R C -0.562 175.746 176.300 0.014 0.000 1.021 349 R CA -0.125 55.969 56.100 -0.010 0.000 1.088 349 R CB 0.190 30.435 30.300 -0.091 0.000 1.278 349 R HN 0.419 nan 8.270 nan 0.000 0.557 350 K N 1.830 122.274 120.400 0.074 0.000 3.451 350 K HA -0.250 4.077 4.320 0.011 0.000 0.273 350 K C -0.626 176.037 176.600 0.105 0.000 0.944 350 K CA 0.987 57.340 56.287 0.110 0.000 0.734 350 K CB -1.213 31.331 32.500 0.074 0.000 1.437 350 K HN 0.487 nan 8.250 nan 0.000 0.454 351 R N -0.754 119.805 120.500 0.098 0.000 2.710 351 R HA 0.683 5.029 4.340 0.011 0.000 0.270 351 R C -1.081 175.272 176.300 0.087 0.000 1.021 351 R CA -1.158 55.012 56.100 0.118 0.000 0.889 351 R CB 1.355 31.696 30.300 0.069 0.000 1.243 351 R HN 0.069 nan 8.270 nan 0.000 0.464 352 I N 1.053 121.676 120.570 0.089 0.000 2.466 352 I HA 0.458 4.635 4.170 0.011 0.000 0.289 352 I C -0.052 175.941 176.117 -0.207 0.000 1.026 352 I CA -0.906 60.250 61.300 -0.240 0.000 1.078 352 I CB 2.317 40.110 38.000 -0.344 0.000 1.249 352 I HN 0.879 nan 8.210 nan 0.000 0.429 353 G N 5.296 113.736 108.800 -0.601 0.000 2.400 353 G HA2 0.738 4.704 3.960 0.011 0.000 0.333 353 G HA3 0.738 4.704 3.960 0.011 0.000 0.333 353 G C -1.320 173.021 174.900 -0.932 0.000 1.143 353 G CA -0.234 44.280 45.100 -0.976 0.000 0.914 353 G HN 0.320 nan 8.290 nan 0.000 0.480 354 F N 0.385 119.990 119.950 -0.575 0.000 2.540 354 F HA 0.769 5.303 4.527 0.011 0.000 0.317 354 F C 0.405 176.040 175.800 -0.276 0.000 1.104 354 F CA -0.646 57.132 58.000 -0.370 0.000 0.913 354 F CB 2.721 41.555 39.000 -0.277 0.000 1.170 354 F HN 0.728 nan 8.300 nan 0.000 0.450 355 A N 1.235 124.089 122.820 0.056 0.000 2.606 355 A HA 0.726 5.053 4.320 0.011 0.000 0.293 355 A C -1.518 176.273 177.584 0.345 0.000 1.082 355 A CA -0.843 51.275 52.037 0.136 0.000 0.685 355 A CB 1.078 20.021 19.000 -0.095 0.000 1.284 355 A HN 0.458 nan 8.150 nan 0.000 0.408 356 V N 1.916 122.023 119.914 0.321 0.000 2.540 356 V HA 0.281 4.407 4.120 0.011 0.000 0.297 356 V C 1.242 177.449 176.094 0.189 0.000 1.024 356 V CA 0.635 63.075 62.300 0.232 0.000 1.105 356 V CB 0.954 32.825 31.823 0.080 0.000 0.938 356 V HN 0.983 nan 8.190 nan 0.000 0.482 357 S N 4.378 120.157 115.700 0.131 0.000 2.603 357 S HA 0.423 4.899 4.470 0.011 0.000 0.268 357 S C 1.396 176.053 174.600 0.096 0.000 1.317 357 S CA -0.037 58.235 58.200 0.120 0.000 1.012 357 S CB 1.452 64.696 63.200 0.074 0.000 0.926 357 S HN 0.978 nan 8.310 nan 0.000 0.539 358 A N 1.926 124.777 122.820 0.052 0.000 2.019 358 A HA -0.036 4.291 4.320 0.011 0.000 0.219 358 A C 1.801 179.430 177.584 0.076 0.000 1.164 358 A CA 1.337 53.407 52.037 0.054 0.000 0.644 358 A CB -1.256 17.733 19.000 -0.018 0.000 0.805 358 A HN 1.323 nan 8.150 nan 0.000 0.449 359 c N 0.587 119.194 118.600 0.012 0.000 2.339 359 c HA 0.479 5.056 4.570 0.011 0.000 0.361 359 c C 0.745 174.728 174.090 -0.178 0.000 1.378 359 c CA -0.906 55.376 56.329 -0.078 0.000 1.763 359 c CB -2.387 40.091 42.510 -0.054 0.000 2.632 359 c HN 0.608 nan 8.230 nan 0.000 0.576 360 H N -0.528 118.401 119.070 -0.236 0.000 2.757 360 H HA 0.397 4.959 4.556 0.011 0.000 0.370 360 H C -0.437 174.604 175.328 -0.479 0.000 1.172 360 H CA -0.198 55.644 56.048 -0.343 0.000 1.426 360 H CB 0.508 30.081 29.762 -0.315 0.000 1.438 360 H HN 0.250 nan 8.280 nan 0.000 0.612 361 V N 3.557 123.212 119.914 -0.431 0.000 2.555 361 V HA 0.028 4.154 4.120 0.011 0.000 0.286 361 V C 0.789 176.606 176.094 -0.462 0.000 1.044 361 V CA -0.246 61.789 62.300 -0.440 0.000 1.026 361 V CB 0.189 31.820 31.823 -0.319 0.000 0.981 361 V HN 0.733 nan 8.190 nan 0.000 0.480 362 H N 3.490 122.392 119.070 -0.280 0.000 2.482 362 H HA 0.550 5.113 4.556 0.011 0.000 0.344 362 H C -0.512 174.660 175.328 -0.261 0.000 1.151 362 H CA -0.343 55.575 56.048 -0.217 0.000 1.300 362 H CB 1.867 31.511 29.762 -0.197 0.000 1.494 362 H HN 0.759 nan 8.280 nan 0.000 0.542 363 D N 0.541 120.912 120.400 -0.050 0.000 2.717 363 D HA 0.042 4.689 4.640 0.011 0.000 0.223 363 D C 0.314 176.589 176.300 -0.042 0.000 1.240 363 D CA -0.383 53.520 54.000 -0.162 0.000 0.801 363 D CB 1.807 42.429 40.800 -0.297 0.000 1.556 363 D HN 0.573 nan 8.370 nan 0.000 0.462 364 E N 1.345 121.570 120.200 0.041 0.000 2.031 364 E HA -0.143 4.213 4.350 0.011 0.000 0.193 364 E C 1.340 178.065 176.600 0.208 0.000 0.994 364 E CA 1.553 58.043 56.400 0.150 0.000 0.800 364 E CB -0.059 29.788 29.700 0.245 0.000 0.752 364 E HN 0.545 nan 8.360 nan 0.000 0.447 365 F N -0.755 119.211 119.950 0.026 0.000 2.661 365 F HA 0.442 4.976 4.527 0.011 0.000 0.306 365 F C 0.373 176.191 175.800 0.029 0.000 1.094 365 F CA -0.727 57.291 58.000 0.029 0.000 1.254 365 F CB 0.572 39.592 39.000 0.032 0.000 1.040 365 F HN -0.328 nan 8.300 nan 0.000 0.562 366 R N -0.024 120.229 120.500 -0.412 0.000 2.836 366 R HA 0.652 4.999 4.340 0.011 0.000 0.269 366 R C -1.225 174.963 176.300 -0.186 0.000 1.010 366 R CA -0.891 54.997 56.100 -0.354 0.000 0.930 366 R CB 2.001 31.945 30.300 -0.592 0.000 1.218 366 R HN 0.077 nan 8.270 nan 0.000 0.473 367 T N -0.192 114.291 114.554 -0.118 0.000 2.956 367 T HA 0.587 4.943 4.350 0.011 0.000 0.312 367 T C -1.050 173.613 174.700 -0.060 0.000 1.151 367 T CA -0.455 61.602 62.100 -0.071 0.000 1.024 367 T CB 1.463 70.312 68.868 -0.032 0.000 1.140 367 T HN 0.694 nan 8.240 nan 0.000 0.473 368 A N 2.536 125.313 122.820 -0.072 0.000 2.483 368 A HA 0.769 5.095 4.320 0.011 0.000 0.238 368 A C 0.546 178.149 177.584 0.033 0.000 1.070 368 A CA 0.268 52.280 52.037 -0.041 0.000 0.770 368 A CB -0.311 18.564 19.000 -0.209 0.000 1.008 368 A HN 1.633 nan 8.150 nan 0.000 0.497 369 A N 0.621 123.540 122.820 0.165 0.000 2.610 369 A HA 0.646 4.972 4.320 0.011 0.000 0.291 369 A C -1.311 176.391 177.584 0.196 0.000 1.086 369 A CA -0.390 51.743 52.037 0.159 0.000 0.677 369 A CB 1.195 20.229 19.000 0.058 0.000 1.278 369 A HN 1.455 nan 8.150 nan 0.000 0.414 370 V N 1.498 121.494 119.914 0.137 0.000 2.380 370 V HA 0.494 4.620 4.120 0.011 0.000 0.286 370 V C -0.551 175.499 176.094 -0.074 0.000 1.015 370 V CA -0.266 62.053 62.300 0.032 0.000 0.834 370 V CB 1.004 32.905 31.823 0.130 0.000 1.009 370 V HN 0.887 nan 8.190 nan 0.000 0.428 371 E N 2.471 122.552 120.200 -0.198 0.000 2.238 371 E HA 0.850 5.207 4.350 0.011 0.000 0.267 371 E C 0.038 176.351 176.600 -0.479 0.000 0.887 371 E CA -0.622 55.636 56.400 -0.235 0.000 0.769 371 E CB 2.835 32.538 29.700 0.005 0.000 1.187 371 E HN 0.845 nan 8.360 nan 0.000 0.416 372 G N 1.872 110.219 108.800 -0.755 0.000 2.559 372 G HA2 0.492 4.458 3.960 0.011 0.000 0.291 372 G HA3 0.492 4.458 3.960 0.011 0.000 0.291 372 G C -2.900 171.744 174.900 -0.426 0.000 1.424 372 G CA -0.840 43.672 45.100 -0.981 0.000 0.786 372 G HN 0.381 nan 8.290 nan 0.000 0.485 373 P HA 0.740 nan 4.420 nan 0.000 0.285 373 P C -1.581 175.569 177.300 -0.250 0.000 1.269 373 P CA -0.525 62.507 63.100 -0.115 0.000 0.844 373 P CB 1.738 33.559 31.700 0.202 0.000 1.094 374 F N -0.401 119.554 119.950 0.009 0.000 2.546 374 F HA 0.376 4.910 4.527 0.012 0.000 0.320 374 F C 0.287 176.123 175.800 0.059 0.000 1.076 374 F CA -0.993 57.036 58.000 0.048 0.000 0.928 374 F CB 2.096 41.163 39.000 0.112 0.000 1.189 374 F HN 0.019 nan 8.300 nan 0.000 0.465 375 V N 2.127 122.169 119.914 0.215 0.000 2.465 375 V HA 0.692 4.818 4.120 0.011 0.000 0.279 375 V C -0.751 175.414 176.094 0.119 0.000 1.045 375 V CA 0.215 62.596 62.300 0.135 0.000 0.938 375 V CB 1.267 33.140 31.823 0.083 0.000 0.986 375 V HN 0.819 nan 8.190 nan 0.000 0.467 376 T N 8.054 122.660 114.554 0.086 0.000 3.170 376 T HA 0.431 4.788 4.350 0.011 0.000 0.315 376 T C -0.585 174.137 174.700 0.036 0.000 0.967 376 T CA -0.382 61.743 62.100 0.041 0.000 1.024 376 T CB 0.890 69.774 68.868 0.027 0.000 1.018 376 T HN 0.594 nan 8.240 nan 0.000 0.449 377 L N 2.380 123.616 121.223 0.021 0.000 2.418 377 L HA 0.400 4.747 4.340 0.011 0.000 0.265 377 L C 0.343 177.222 176.870 0.015 0.000 1.143 377 L CA -0.575 54.277 54.840 0.020 0.000 0.809 377 L CB 0.235 42.302 42.059 0.013 0.000 1.124 377 L HN 0.686 nan 8.230 nan 0.000 0.456 378 D N 1.430 121.840 120.400 0.018 0.000 2.708 378 D HA -0.223 4.423 4.640 0.011 0.000 0.236 378 D C 1.112 177.424 176.300 0.019 0.000 1.146 378 D CA 0.802 54.811 54.000 0.015 0.000 0.662 378 D CB -0.561 40.242 40.800 0.006 0.000 1.059 378 D HN 0.624 nan 8.370 nan 0.000 0.428 379 M N -0.505 119.112 119.600 0.028 0.000 2.279 379 M HA -0.154 4.333 4.480 0.011 0.000 0.264 379 M C 1.982 178.306 176.300 0.039 0.000 1.062 379 M CA 1.158 56.479 55.300 0.035 0.000 1.099 379 M CB -0.021 32.606 32.600 0.045 0.000 1.394 379 M HN -0.061 nan 8.290 nan 0.000 0.426 380 E N 0.786 121.008 120.200 0.036 0.000 2.160 380 E HA -0.175 4.181 4.350 0.011 0.000 0.195 380 E C 1.347 177.967 176.600 0.033 0.000 0.991 380 E CA 1.095 57.516 56.400 0.035 0.000 0.810 380 E CB -0.440 29.276 29.700 0.027 0.000 0.742 380 E HN 0.530 nan 8.360 nan 0.000 0.466 381 D N -0.352 120.063 120.400 0.025 0.000 2.350 381 D HA -0.085 4.561 4.640 0.011 0.000 0.216 381 D C 1.553 177.873 176.300 0.032 0.000 0.968 381 D CA 0.357 54.369 54.000 0.020 0.000 0.894 381 D CB -0.174 40.631 40.800 0.007 0.000 0.909 381 D HN 0.207 nan 8.370 nan 0.000 0.520 382 c N 0.827 119.453 118.600 0.043 0.000 2.468 382 c HA 0.167 4.743 4.570 0.011 0.000 0.277 382 c C 1.679 175.829 174.090 0.099 0.000 1.400 382 c CA -0.315 56.050 56.329 0.060 0.000 1.770 382 c CB -0.911 41.641 42.510 0.070 0.000 1.905 382 c HN 0.213 nan 8.230 nan 0.000 0.519 383 G N -0.809 108.050 108.800 0.099 0.000 2.432 383 G HA2 0.373 4.339 3.960 0.011 0.000 0.257 383 G HA3 0.373 4.339 3.960 0.011 0.000 0.257 383 G C -0.908 174.095 174.900 0.171 0.000 1.238 383 G CA 0.049 45.229 45.100 0.135 0.000 0.838 383 G HN 0.401 nan 8.290 nan 0.000 0.547 384 Y N 2.617 122.974 120.300 0.094 0.000 2.310 384 Y HA 0.387 4.943 4.550 0.011 0.000 0.326 384 Y C 0.265 176.218 175.900 0.089 0.000 1.151 384 Y CA -0.916 57.248 58.100 0.107 0.000 1.195 384 Y CB 0.838 39.405 38.460 0.177 0.000 1.210 384 Y HN 0.489 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.313 118.700 -0.645 0.000 1.763 385 N HA 0.000 4.746 4.740 0.011 0.000 0.220 385 N CA 0.000 52.745 53.050 -0.508 0.000 0.885 385 N CB 0.000 38.333 38.487 -0.257 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667