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 3k5f_1_C 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 0.000 176.656 176.600 0.093 0.000 1.382 1 E CA 0.000 56.447 56.400 0.078 0.000 0.976 1 E CB 0.000 29.752 29.700 0.087 0.000 0.812 2 M N 1.082 120.730 119.600 0.081 0.000 2.414 2 M HA 0.166 4.611 4.480 -0.058 0.000 0.251 2 M C 0.501 176.835 176.300 0.055 0.000 1.116 2 M CA 0.250 55.602 55.300 0.085 0.000 1.056 2 M CB 1.057 33.715 32.600 0.097 0.000 1.388 2 M HN -0.191 nan 8.290 nan 0.000 0.487 3 V N 2.783 122.720 119.914 0.038 0.000 2.673 3 V HA -0.108 3.978 4.120 -0.058 0.000 0.303 3 V C 0.568 176.657 176.094 -0.009 0.000 1.046 3 V CA 0.696 63.007 62.300 0.018 0.000 1.126 3 V CB 0.138 31.965 31.823 0.007 0.000 0.934 3 V HN 0.539 nan 8.190 nan 0.000 0.487 4 D N 2.913 123.308 120.400 -0.008 0.000 2.911 4 D HA -0.177 4.429 4.640 -0.058 0.000 0.227 4 D C 0.980 177.245 176.300 -0.058 0.000 1.164 4 D CA 1.145 55.128 54.000 -0.029 0.000 0.782 4 D CB -0.608 40.167 40.800 -0.040 0.000 1.094 4 D HN 0.959 nan 8.370 nan 0.000 0.425 5 N N 0.266 118.947 118.700 -0.032 0.000 2.449 5 N HA -0.034 4.671 4.740 -0.058 0.000 0.191 5 N C 0.424 175.925 175.510 -0.014 0.000 1.161 5 N CA 0.283 53.315 53.050 -0.030 0.000 0.863 5 N CB 0.080 38.601 38.487 0.056 0.000 0.980 5 N HN 0.366 nan 8.380 nan 0.000 0.458 6 L N -0.071 121.134 121.223 -0.030 0.000 2.346 6 L HA 0.563 4.868 4.340 -0.058 0.000 0.274 6 L C 0.400 177.191 176.870 -0.131 0.000 1.007 6 L CA -0.827 53.979 54.840 -0.056 0.000 0.818 6 L CB 1.945 44.016 42.059 0.019 0.000 1.284 6 L HN -0.052 nan 8.230 nan 0.000 0.424 7 R N 0.607 120.869 120.500 -0.397 0.000 2.947 7 R HA 0.909 5.214 4.340 -0.058 0.000 0.253 7 R C -0.753 175.045 176.300 -0.837 0.000 1.208 7 R CA -0.961 54.819 56.100 -0.534 0.000 1.012 7 R CB 2.357 32.349 30.300 -0.514 0.000 1.267 7 R HN 0.815 nan 8.270 nan 0.000 0.473 8 G N 0.583 109.060 108.800 -0.539 0.000 2.352 8 G HA2 0.114 4.039 3.960 -0.058 0.000 0.302 8 G HA3 0.114 4.039 3.960 -0.058 0.000 0.302 8 G C -1.857 172.952 174.900 -0.151 0.000 1.370 8 G CA -0.934 43.991 45.100 -0.292 0.000 0.918 8 G HN 0.273 nan 8.290 nan 0.000 0.610 9 K N 0.232 120.601 120.400 -0.053 0.000 2.207 9 K HA 0.634 4.919 4.320 -0.058 0.000 0.255 9 K C 0.396 176.936 176.600 -0.100 0.000 0.941 9 K CA -0.562 55.693 56.287 -0.053 0.000 0.825 9 K CB 1.951 34.453 32.500 0.003 0.000 1.119 9 K HN 0.571 nan 8.250 nan 0.000 0.430 10 S N 0.965 116.612 115.700 -0.088 0.000 2.626 10 S HA 0.084 4.519 4.470 -0.058 0.000 0.303 10 S C 1.193 175.774 174.600 -0.032 0.000 1.256 10 S CA 1.490 59.649 58.200 -0.068 0.000 1.069 10 S CB -0.473 62.709 63.200 -0.029 0.000 0.807 10 S HN 0.872 nan 8.310 nan 0.000 0.500 11 G N 4.093 112.882 108.800 -0.019 0.000 2.184 11 G HA2 -0.251 3.674 3.960 -0.058 0.000 0.264 11 G HA3 -0.251 3.674 3.960 -0.058 0.000 0.264 11 G C 0.349 175.268 174.900 0.032 0.000 0.975 11 G CA 0.670 45.779 45.100 0.016 0.000 0.642 11 G HN 0.756 nan 8.290 nan 0.000 0.536 12 Q N -0.142 119.676 119.800 0.030 0.000 2.155 12 Q HA 0.477 4.782 4.340 -0.058 0.000 0.220 12 Q C 1.054 177.167 176.000 0.190 0.000 0.819 12 Q CA 0.113 55.995 55.803 0.132 0.000 1.032 12 Q CB 1.307 30.131 28.738 0.143 0.000 1.151 12 Q HN 1.668 nan 8.270 nan 0.000 0.487 13 G N 0.870 109.689 108.800 0.032 0.000 2.758 13 G HA2 -0.264 3.661 3.960 -0.058 0.000 0.686 13 G HA3 -0.264 3.661 3.960 -0.058 0.000 0.686 13 G C -1.223 173.613 174.900 -0.106 0.000 1.389 13 G CA -0.907 44.193 45.100 -0.000 0.000 0.845 13 G HN 0.178 nan 8.290 nan 0.000 0.572 14 Y N 0.066 120.309 120.300 -0.094 0.000 2.360 14 Y HA 0.677 5.192 4.550 -0.059 0.000 0.337 14 Y C 0.675 176.496 175.900 -0.132 0.000 1.039 14 Y CA -0.284 57.732 58.100 -0.140 0.000 1.109 14 Y CB 1.724 40.105 38.460 -0.131 0.000 1.201 14 Y HN 0.807 nan 8.280 nan 0.000 0.458 15 Y N 0.047 120.370 120.300 0.039 0.000 2.536 15 Y HA 0.828 5.347 4.550 -0.052 0.000 0.347 15 Y C -1.569 174.346 175.900 0.025 0.000 1.000 15 Y CA -1.777 56.312 58.100 -0.018 0.000 1.051 15 Y CB 0.854 39.327 38.460 0.022 0.000 1.259 15 Y HN 0.453 nan 8.280 nan 0.000 0.468 16 V N 1.692 121.731 119.914 0.207 0.000 2.960 16 V HA 0.443 4.528 4.120 -0.058 0.000 0.315 16 V C -0.797 175.411 176.094 0.190 0.000 1.087 16 V CA -0.895 61.490 62.300 0.141 0.000 0.982 16 V CB 1.858 33.696 31.823 0.024 0.000 1.039 16 V HN 0.993 nan 8.190 nan 0.000 0.437 17 E N 4.741 125.048 120.200 0.180 0.000 2.283 17 E HA 0.556 4.871 4.350 -0.058 0.000 0.278 17 E C -0.853 175.781 176.600 0.057 0.000 1.027 17 E CA -0.343 56.145 56.400 0.146 0.000 0.843 17 E CB 1.080 30.891 29.700 0.185 0.000 1.062 17 E HN 0.691 nan 8.360 nan 0.000 0.401 18 M N 1.731 121.349 119.600 0.030 0.000 2.716 18 M HA 0.382 4.827 4.480 -0.058 0.000 0.278 18 M C -0.865 175.439 176.300 0.006 0.000 1.281 18 M CA -0.949 54.344 55.300 -0.011 0.000 0.814 18 M CB 2.550 35.117 32.600 -0.055 0.000 1.719 18 M HN 0.616 nan 8.290 nan 0.000 0.457 19 T N -0.427 114.130 114.554 0.006 0.000 2.912 19 T HA 0.815 5.130 4.350 -0.058 0.000 0.299 19 T C -0.921 173.793 174.700 0.024 0.000 1.052 19 T CA -0.782 61.326 62.100 0.013 0.000 0.996 19 T CB 1.589 70.463 68.868 0.011 0.000 1.070 19 T HN 0.763 nan 8.240 nan 0.000 0.465 20 V N -1.074 118.841 119.914 0.002 0.000 2.925 20 V HA 1.009 5.094 4.120 -0.058 0.000 0.311 20 V C 0.512 176.647 176.094 0.069 0.000 1.104 20 V CA 0.044 62.337 62.300 -0.011 0.000 0.954 20 V CB 0.773 32.448 31.823 -0.246 0.000 1.022 20 V HN 2.176 nan 8.190 nan 0.000 0.427 21 G N 2.556 111.433 108.800 0.129 0.000 2.829 21 G HA2 0.109 4.035 3.960 -0.058 0.000 0.628 21 G HA3 0.109 4.035 3.960 -0.058 0.000 0.628 21 G C -0.351 174.621 174.900 0.120 0.000 1.412 21 G CA -0.220 44.991 45.100 0.185 0.000 0.864 21 G HN 1.890 nan 8.290 nan 0.000 0.544 22 S N 2.364 118.131 115.700 0.111 0.000 2.707 22 S HA 0.700 5.136 4.470 -0.058 0.000 0.303 22 S C -2.137 172.500 174.600 0.062 0.000 1.132 22 S CA -0.568 57.676 58.200 0.074 0.000 1.046 22 S CB 2.748 65.987 63.200 0.065 0.000 1.004 22 S HN 0.827 nan 8.310 nan 0.000 0.483 23 P HA 0.264 nan 4.420 nan 0.000 0.272 23 P C -2.911 174.417 177.300 0.047 0.000 1.230 23 P CA -1.575 61.548 63.100 0.038 0.000 0.788 23 P CB -0.751 30.964 31.700 0.024 0.000 0.949 24 P HA 0.076 nan 4.420 nan 0.000 0.260 24 P C -0.427 176.893 177.300 0.034 0.000 1.185 24 P CA 0.765 63.887 63.100 0.038 0.000 0.763 24 P CB 0.075 31.788 31.700 0.022 0.000 0.776 25 Q N 1.847 121.674 119.800 0.045 0.000 2.347 25 Q HA 0.274 4.579 4.340 -0.058 0.000 0.262 25 Q C -0.218 175.794 176.000 0.020 0.000 0.980 25 Q CA -0.406 55.420 55.803 0.039 0.000 0.867 25 Q CB 1.018 29.807 28.738 0.085 0.000 1.242 25 Q HN 0.356 nan 8.270 nan 0.000 0.453 26 T N 3.832 118.393 114.554 0.011 0.000 2.851 26 T HA 0.483 4.799 4.350 -0.058 0.000 0.298 26 T C -0.232 174.474 174.700 0.010 0.000 0.977 26 T CA -0.026 62.081 62.100 0.012 0.000 1.126 26 T CB 0.246 69.123 68.868 0.014 0.000 0.916 26 T HN 0.355 nan 8.240 nan 0.000 0.529 27 L N 3.080 124.314 121.223 0.018 0.000 2.506 27 L HA 0.437 4.742 4.340 -0.058 0.000 0.257 27 L C -0.653 176.237 176.870 0.033 0.000 0.964 27 L CA -1.231 53.618 54.840 0.015 0.000 0.836 27 L CB 2.142 44.209 42.059 0.014 0.000 1.384 27 L HN 0.437 nan 8.230 nan 0.000 0.410 28 N N 2.954 121.656 118.700 0.003 0.000 2.419 28 N HA 0.475 5.180 4.740 -0.058 0.000 0.264 28 N C -1.008 174.550 175.510 0.078 0.000 1.031 28 N CA -0.351 52.703 53.050 0.005 0.000 0.951 28 N CB 1.768 40.056 38.487 -0.331 0.000 1.101 28 N HN 0.305 nan 8.380 nan 0.000 0.488 29 I N 2.617 123.261 120.570 0.124 0.000 2.362 29 I HA 0.277 4.412 4.170 -0.058 0.000 0.289 29 I C 0.483 176.606 176.117 0.009 0.000 0.994 29 I CA -0.817 60.535 61.300 0.087 0.000 1.158 29 I CB 1.388 39.428 38.000 0.067 0.000 1.315 29 I HN 0.303 nan 8.210 nan 0.000 0.451 30 L N 7.049 128.147 121.223 -0.207 0.000 2.455 30 L HA 0.191 4.496 4.340 -0.058 0.000 0.272 30 L C -0.240 176.482 176.870 -0.245 0.000 1.174 30 L CA -0.070 54.532 54.840 -0.396 0.000 0.869 30 L CB 0.860 42.276 42.059 -1.072 0.000 1.130 30 L HN 0.318 nan 8.230 nan 0.000 0.474 31 V N 4.831 124.639 119.914 -0.176 0.000 2.405 31 V HA 0.141 4.226 4.120 -0.058 0.000 0.264 31 V C -0.328 175.659 176.094 -0.178 0.000 1.048 31 V CA -0.095 62.096 62.300 -0.182 0.000 0.966 31 V CB 0.939 32.665 31.823 -0.162 0.000 1.015 31 V HN 0.715 nan 8.190 nan 0.000 0.477 32 D N 3.189 123.486 120.400 -0.173 0.000 2.454 32 D HA 0.249 4.854 4.640 -0.058 0.000 0.247 32 D C 1.142 177.394 176.300 -0.081 0.000 1.129 32 D CA -0.208 53.717 54.000 -0.124 0.000 0.877 32 D CB 1.616 42.342 40.800 -0.123 0.000 1.082 32 D HN 0.578 nan 8.370 nan 0.000 0.537 33 T N -0.206 114.307 114.554 -0.069 0.000 3.160 33 T HA 0.115 4.430 4.350 -0.058 0.000 0.257 33 T C 1.621 176.437 174.700 0.194 0.000 1.147 33 T CA 0.287 62.403 62.100 0.027 0.000 1.064 33 T CB 0.210 68.992 68.868 -0.144 0.000 0.949 33 T HN 0.299 nan 8.240 nan 0.000 0.526 34 G N 0.957 109.832 108.800 0.125 0.000 3.042 34 G HA2 0.390 4.316 3.960 -0.058 0.000 0.212 34 G HA3 0.390 4.316 3.960 -0.058 0.000 0.212 34 G C 0.432 175.436 174.900 0.173 0.000 1.166 34 G CA 0.177 45.395 45.100 0.197 0.000 0.767 34 G HN 0.768 nan 8.290 nan 0.000 0.546 35 S N -1.999 113.757 115.700 0.094 0.000 2.720 35 S HA 0.655 5.091 4.470 -0.058 0.000 0.287 35 S C -0.011 174.612 174.600 0.039 0.000 1.168 35 S CA -0.244 58.007 58.200 0.084 0.000 0.832 35 S CB 1.849 65.212 63.200 0.271 0.000 1.166 35 S HN -0.079 nan 8.310 nan 0.000 0.493 36 S N 0.118 115.848 115.700 0.050 0.000 2.900 36 S HA 0.383 4.818 4.470 -0.058 0.000 0.253 36 S C -0.585 174.096 174.600 0.135 0.000 1.029 36 S CA -0.451 57.783 58.200 0.058 0.000 1.096 36 S CB -0.366 62.842 63.200 0.013 0.000 1.067 36 S HN 0.679 nan 8.310 nan 0.000 0.610 37 N N 1.322 120.140 118.700 0.197 0.000 2.399 37 N HA 0.464 5.169 4.740 -0.058 0.000 0.295 37 N C -1.314 174.408 175.510 0.352 0.000 1.048 37 N CA -0.423 52.794 53.050 0.278 0.000 0.886 37 N CB 1.067 39.755 38.487 0.334 0.000 1.185 37 N HN 0.294 nan 8.380 nan 0.000 0.487 38 F N 2.091 122.122 119.950 0.135 0.000 2.391 38 F HA 0.690 5.180 4.527 -0.061 0.000 0.359 38 F C -0.478 175.333 175.800 0.019 0.000 1.122 38 F CA -0.670 57.363 58.000 0.055 0.000 1.120 38 F CB 0.412 39.445 39.000 0.055 0.000 1.142 38 F HN 0.460 nan 8.300 nan 0.000 0.483 39 A N 5.760 128.477 122.820 -0.171 0.000 2.515 39 A HA 0.753 5.039 4.320 -0.058 0.000 0.298 39 A C -1.504 175.831 177.584 -0.416 0.000 1.059 39 A CA -0.527 51.220 52.037 -0.483 0.000 0.698 39 A CB 1.786 20.280 19.000 -0.843 0.000 1.289 39 A HN 1.014 nan 8.150 nan 0.000 0.404 40 V N -0.674 119.009 119.914 -0.385 0.000 2.925 40 V HA 0.915 5.001 4.120 -0.058 0.000 0.311 40 V C 0.339 176.440 176.094 0.012 0.000 1.104 40 V CA -0.224 61.998 62.300 -0.130 0.000 0.954 40 V CB 1.259 32.956 31.823 -0.211 0.000 1.022 40 V HN 1.813 nan 8.190 nan 0.000 0.427 41 G N 1.733 110.645 108.800 0.187 0.000 2.305 41 G HA2 0.517 4.442 3.960 -0.058 0.000 0.243 41 G HA3 0.517 4.442 3.960 -0.058 0.000 0.243 41 G C 0.537 175.505 174.900 0.114 0.000 1.288 41 G CA 0.182 45.370 45.100 0.148 0.000 0.901 41 G HN 2.010 nan 8.290 nan 0.000 0.516 42 A N 1.341 124.172 122.820 0.018 0.000 2.609 42 A HA 0.783 5.068 4.320 -0.058 0.000 0.286 42 A C 0.651 178.046 177.584 -0.314 0.000 1.138 42 A CA 0.730 52.766 52.037 -0.001 0.000 0.960 42 A CB 0.129 19.126 19.000 -0.005 0.000 1.208 42 A HN 1.927 nan 8.150 nan 0.000 0.541 43 A N -0.057 122.408 122.820 -0.591 0.000 2.604 43 A HA 0.730 5.016 4.320 -0.058 0.000 0.295 43 A C -3.288 173.810 177.584 -0.811 0.000 1.067 43 A CA -1.328 50.231 52.037 -0.796 0.000 0.683 43 A CB 0.443 19.254 19.000 -0.314 0.000 1.281 43 A HN 0.019 nan 8.150 nan 0.000 0.407 44 P HA 0.202 nan 4.420 nan 0.000 0.266 44 P C -0.738 176.507 177.300 -0.092 0.000 1.186 44 P CA 0.780 63.727 63.100 -0.254 0.000 0.767 44 P CB 0.147 31.777 31.700 -0.116 0.000 0.820 45 H N 2.385 121.369 119.070 -0.144 0.000 3.123 45 H HA 0.150 4.670 4.556 -0.061 0.000 0.346 45 H C -2.195 173.041 175.328 -0.154 0.000 1.138 45 H CA -1.526 54.427 56.048 -0.158 0.000 1.273 45 H CB 1.829 31.481 29.762 -0.183 0.000 1.926 45 H HN 0.155 nan 8.280 nan 0.000 0.524 46 P HA -0.111 nan 4.420 nan 0.000 0.218 46 P C 0.690 178.061 177.300 0.118 0.000 1.147 46 P CA 1.593 64.527 63.100 -0.277 0.000 0.827 46 P CB -0.021 31.293 31.700 -0.644 0.000 0.778 47 F N -2.923 117.145 119.950 0.195 0.000 2.682 47 F HA 0.216 4.706 4.527 -0.062 0.000 0.308 47 F C 0.831 176.530 175.800 -0.169 0.000 1.093 47 F CA -0.714 57.304 58.000 0.030 0.000 1.244 47 F CB 0.430 39.444 39.000 0.023 0.000 1.052 47 F HN -0.260 nan 8.300 nan 0.000 0.573 48 L N 0.842 122.064 121.223 -0.003 0.000 2.265 48 L HA 0.232 4.537 4.340 -0.058 0.000 0.288 48 L C 1.022 177.907 176.870 0.025 0.000 1.058 48 L CA -0.198 54.521 54.840 -0.201 0.000 0.809 48 L CB 0.948 42.831 42.059 -0.294 0.000 1.179 48 L HN 0.253 nan 8.230 nan 0.000 0.429 49 H N 3.381 122.388 119.070 -0.104 0.000 2.395 49 H HA 0.004 4.521 4.556 -0.066 0.000 0.299 49 H C 0.369 175.656 175.328 -0.069 0.000 1.070 49 H CA 0.475 56.478 56.048 -0.074 0.000 1.356 49 H CB 0.321 30.027 29.762 -0.094 0.000 1.401 49 H HN 0.542 nan 8.280 nan 0.000 0.524 50 R N -0.574 119.948 120.500 0.037 0.000 2.766 50 R HA 0.377 4.682 4.340 -0.058 0.000 0.270 50 R C -1.906 174.392 176.300 -0.005 0.000 1.035 50 R CA -1.025 55.039 56.100 -0.061 0.000 0.911 50 R CB 1.533 31.782 30.300 -0.086 0.000 1.243 50 R HN 0.089 nan 8.270 nan 0.000 0.460 51 Y N -2.470 117.805 120.300 -0.041 0.000 2.689 51 Y HA 0.483 5.038 4.550 0.009 0.000 0.333 51 Y C -1.626 174.303 175.900 0.049 0.000 1.208 51 Y CA -1.756 56.328 58.100 -0.027 0.000 1.055 51 Y CB 0.532 38.956 38.460 -0.059 0.000 1.304 51 Y HN 0.604 nan 8.280 nan 0.000 0.455 52 Y N 2.754 123.149 120.300 0.158 0.000 2.496 52 Y HA 0.339 4.841 4.550 -0.081 0.000 0.334 52 Y C -0.521 175.439 175.900 0.101 0.000 1.080 52 Y CA -0.596 57.533 58.100 0.048 0.000 1.355 52 Y CB 0.779 39.226 38.460 -0.021 0.000 1.193 52 Y HN 0.688 nan 8.280 nan 0.000 0.523 53 Q N 7.247 126.983 119.800 -0.107 0.000 2.462 53 Q HA 0.275 4.580 4.340 -0.058 0.000 0.247 53 Q C 0.919 176.599 176.000 -0.534 0.000 1.044 53 Q CA -0.454 55.202 55.803 -0.246 0.000 0.803 53 Q CB 1.041 29.707 28.738 -0.121 0.000 1.190 53 Q HN 0.816 nan 8.270 nan 0.000 0.507 54 R N 1.127 121.092 120.500 -0.892 0.000 2.105 54 R HA -0.225 4.080 4.340 -0.058 0.000 0.239 54 R C 2.192 178.189 176.300 -0.504 0.000 1.135 54 R CA 1.722 57.195 56.100 -1.045 0.000 0.967 54 R CB 0.040 29.468 30.300 -1.454 0.000 0.861 54 R HN 0.627 nan 8.270 nan 0.000 0.442 55 Q N 1.079 120.694 119.800 -0.308 0.000 2.181 55 Q HA -0.174 4.131 4.340 -0.058 0.000 0.205 55 Q C 1.722 177.679 176.000 -0.072 0.000 0.980 55 Q CA 1.536 57.261 55.803 -0.128 0.000 0.862 55 Q CB -0.333 28.353 28.738 -0.087 0.000 0.905 55 Q HN 0.441 nan 8.270 nan 0.000 0.429 56 L N 1.195 122.363 121.223 -0.091 0.000 2.599 56 L HA 0.161 4.466 4.340 -0.058 0.000 0.230 56 L C 1.082 177.954 176.870 0.003 0.000 1.141 56 L CA -0.030 54.788 54.840 -0.038 0.000 0.877 56 L CB 0.097 42.131 42.059 -0.041 0.000 1.009 56 L HN 0.026 nan 8.230 nan 0.000 0.447 57 S N -0.582 115.127 115.700 0.015 0.000 2.437 57 S HA 0.214 4.649 4.470 -0.058 0.000 0.305 57 S C 1.125 175.800 174.600 0.126 0.000 1.109 57 S CA -0.445 57.812 58.200 0.095 0.000 1.099 57 S CB 1.437 64.742 63.200 0.175 0.000 1.004 57 S HN 0.284 nan 8.310 nan 0.000 0.475 58 S N 2.809 118.570 115.700 0.102 0.000 2.496 58 S HA -0.055 4.380 4.470 -0.058 0.000 0.224 58 S C 1.366 176.026 174.600 0.100 0.000 0.996 58 S CA 0.886 59.140 58.200 0.089 0.000 0.927 58 S CB -0.632 62.603 63.200 0.058 0.000 0.774 58 S HN 0.836 nan 8.310 nan 0.000 0.524 59 T N -1.864 112.765 114.554 0.124 0.000 3.086 59 T HA 0.217 4.532 4.350 -0.058 0.000 0.250 59 T C 0.239 175.027 174.700 0.148 0.000 1.074 59 T CA -0.547 61.620 62.100 0.111 0.000 0.988 59 T CB -0.703 68.225 68.868 0.100 0.000 0.988 59 T HN 0.439 nan 8.240 nan 0.000 0.530 60 Y N 3.180 123.526 120.300 0.077 0.000 2.497 60 Y HA 0.419 4.940 4.550 -0.048 0.000 0.334 60 Y C 0.062 175.999 175.900 0.061 0.000 1.199 60 Y CA -1.206 56.948 58.100 0.090 0.000 1.425 60 Y CB 0.441 38.942 38.460 0.068 0.000 1.291 60 Y HN 0.048 nan 8.280 nan 0.000 0.562 61 R N 4.886 124.911 120.500 -0.790 0.000 2.502 61 R HA 0.161 4.466 4.340 -0.058 0.000 0.298 61 R C -1.675 174.123 176.300 -0.837 0.000 1.018 61 R CA -0.986 54.707 56.100 -0.679 0.000 0.899 61 R CB 1.194 31.342 30.300 -0.253 0.000 1.181 61 R HN 0.684 nan 8.270 nan 0.000 0.444 62 D N 3.000 122.947 120.400 -0.756 0.000 2.348 62 D HA 0.063 4.668 4.640 -0.058 0.000 0.253 62 D C 0.653 176.883 176.300 -0.117 0.000 1.161 62 D CA -0.146 53.672 54.000 -0.304 0.000 0.876 62 D CB 1.081 41.844 40.800 -0.061 0.000 1.160 62 D HN 0.479 nan 8.370 nan 0.000 0.459 63 L N 3.433 124.641 121.223 -0.026 0.000 2.591 63 L HA 0.207 4.512 4.340 -0.058 0.000 0.228 63 L C 0.973 177.854 176.870 0.019 0.000 1.133 63 L CA -0.153 54.688 54.840 0.001 0.000 0.880 63 L CB -0.236 41.842 42.059 0.031 0.000 1.033 63 L HN 0.572 nan 8.230 nan 0.000 0.450 64 R N 0.916 121.434 120.500 0.031 0.000 3.322 64 R HA -0.198 4.108 4.340 -0.058 0.000 0.253 64 R C -0.077 176.247 176.300 0.040 0.000 0.987 64 R CA 0.750 56.872 56.100 0.036 0.000 0.666 64 R CB -1.331 28.982 30.300 0.020 0.000 1.072 64 R HN 0.251 nan 8.270 nan 0.000 0.447 65 K N -0.397 120.035 120.400 0.054 0.000 2.525 65 K HA 0.452 4.737 4.320 -0.058 0.000 0.254 65 K C -0.074 176.569 176.600 0.072 0.000 0.934 65 K CA -0.153 56.166 56.287 0.055 0.000 0.802 65 K CB 1.813 34.344 32.500 0.051 0.000 1.295 65 K HN 0.146 nan 8.250 nan 0.000 0.433 66 G N 1.063 109.903 108.800 0.067 0.000 2.504 66 G HA2 0.535 4.460 3.960 -0.058 0.000 0.288 66 G HA3 0.535 4.460 3.960 -0.058 0.000 0.288 66 G C -1.240 173.720 174.900 0.100 0.000 1.182 66 G CA -0.460 44.691 45.100 0.085 0.000 0.894 66 G HN 0.379 nan 8.290 nan 0.000 0.521 67 V N 0.550 120.547 119.914 0.138 0.000 2.969 67 V HA 0.686 4.772 4.120 -0.058 0.000 0.304 67 V C -2.081 174.101 176.094 0.147 0.000 1.192 67 V CA -0.928 61.456 62.300 0.141 0.000 0.962 67 V CB 1.885 33.823 31.823 0.191 0.000 1.045 67 V HN 0.873 nan 8.190 nan 0.000 0.428 68 Y N 5.177 125.385 120.300 -0.152 0.000 2.442 68 Y HA 0.826 5.341 4.550 -0.058 0.000 0.344 68 Y C -1.385 174.156 175.900 -0.599 0.000 0.976 68 Y CA -0.740 57.166 58.100 -0.324 0.000 1.040 68 Y CB 2.258 40.591 38.460 -0.212 0.000 1.228 68 Y HN 0.492 nan 8.280 nan 0.000 0.451 69 V N 8.604 127.453 119.914 -1.775 0.000 2.569 69 V HA 0.514 4.599 4.120 -0.058 0.000 0.301 69 V C -2.633 172.321 176.094 -1.900 0.000 1.044 69 V CA -1.478 59.744 62.300 -1.798 0.000 0.874 69 V CB 2.270 32.876 31.823 -2.027 0.000 1.002 69 V HN 0.691 nan 8.190 nan 0.000 0.424 70 P HA 0.585 nan 4.420 nan 0.000 0.304 70 P C -1.865 175.024 177.300 -0.684 0.000 1.365 70 P CA -0.568 62.001 63.100 -0.885 0.000 0.935 70 P CB 1.946 33.360 31.700 -0.477 0.000 1.091 71 Y N -0.487 119.683 120.300 -0.216 0.000 2.650 71 Y HA 0.300 4.814 4.550 -0.060 0.000 0.331 71 Y C 2.325 178.205 175.900 -0.033 0.000 1.082 71 Y CA -0.529 57.518 58.100 -0.088 0.000 1.171 71 Y CB 0.130 38.582 38.460 -0.013 0.000 1.326 71 Y HN 0.204 nan 8.280 nan 0.000 0.513 72 T N -0.237 114.427 114.554 0.183 0.000 2.721 72 T HA -0.238 4.077 4.350 -0.058 0.000 0.268 72 T C 0.326 175.085 174.700 0.099 0.000 1.038 72 T CA 1.673 63.828 62.100 0.091 0.000 1.145 72 T CB -0.176 68.725 68.868 0.056 0.000 0.858 72 T HN 0.469 nan 8.240 nan 0.000 0.459 73 Q N -0.615 119.278 119.800 0.155 0.000 2.274 73 Q HA 0.479 4.784 4.340 -0.058 0.000 0.268 73 Q C -0.611 175.536 176.000 0.246 0.000 1.015 73 Q CA -0.171 55.725 55.803 0.154 0.000 0.775 73 Q CB 1.663 30.474 28.738 0.122 0.000 1.256 73 Q HN 0.440 nan 8.270 nan 0.000 0.442 74 G N 2.756 111.687 108.800 0.218 0.000 2.690 74 G HA2 -0.086 3.839 3.960 -0.058 0.000 0.686 74 G HA3 -0.086 3.839 3.960 -0.058 0.000 0.686 74 G C -1.487 173.504 174.900 0.151 0.000 1.277 74 G CA -0.252 45.019 45.100 0.284 0.000 0.799 74 G HN 0.789 nan 8.290 nan 0.000 0.613 75 K N -0.667 119.760 120.400 0.045 0.000 2.597 75 K HA 0.763 5.048 4.320 -0.058 0.000 0.282 75 K C -0.627 175.848 176.600 -0.207 0.000 0.975 75 K CA -0.954 55.141 56.287 -0.320 0.000 0.867 75 K CB 1.710 34.062 32.500 -0.246 0.000 1.465 75 K HN 1.701 nan 8.250 nan 0.000 0.417 76 W N 0.445 121.502 121.300 -0.405 0.000 3.025 76 W HA 0.555 5.187 4.660 -0.047 0.000 0.343 76 W C -1.684 174.745 176.519 -0.149 0.000 1.246 76 W CA -0.756 56.435 57.345 -0.258 0.000 1.178 76 W CB 1.019 30.225 29.460 -0.423 0.000 1.463 76 W HN 0.913 nan 8.180 nan 0.000 0.578 77 E N 1.020 121.510 120.200 0.484 0.000 2.408 77 E HA 0.812 5.127 4.350 -0.058 0.000 0.275 77 E C -0.684 176.164 176.600 0.415 0.000 0.935 77 E CA -0.841 55.809 56.400 0.417 0.000 0.775 77 E CB 2.484 32.353 29.700 0.282 0.000 1.277 77 E HN 0.846 nan 8.360 nan 0.000 0.455 78 G N 0.589 109.592 108.800 0.339 0.000 2.490 78 G HA2 0.364 4.289 3.960 -0.058 0.000 0.308 78 G HA3 0.364 4.289 3.960 -0.058 0.000 0.308 78 G C -1.685 173.314 174.900 0.166 0.000 1.286 78 G CA -0.727 44.497 45.100 0.208 0.000 0.825 78 G HN 0.514 nan 8.290 nan 0.000 0.479 79 E N -0.017 120.258 120.200 0.124 0.000 2.158 79 E HA 0.617 4.932 4.350 -0.058 0.000 0.271 79 E C -0.222 176.462 176.600 0.141 0.000 0.911 79 E CA -0.578 55.895 56.400 0.122 0.000 0.767 79 E CB 1.201 30.965 29.700 0.107 0.000 1.120 79 E HN 0.437 nan 8.360 nan 0.000 0.405 80 L N 3.302 124.607 121.223 0.136 0.000 2.417 80 L HA 0.706 5.011 4.340 -0.058 0.000 0.268 80 L C 0.801 177.759 176.870 0.148 0.000 1.158 80 L CA 0.216 55.138 54.840 0.136 0.000 0.819 80 L CB 0.976 43.103 42.059 0.113 0.000 1.112 80 L HN 0.750 nan 8.230 nan 0.000 0.458 81 G N 0.212 109.107 108.800 0.160 0.000 2.506 81 G HA2 0.519 4.444 3.960 -0.058 0.000 0.292 81 G HA3 0.519 4.444 3.960 -0.058 0.000 0.292 81 G C -1.241 173.745 174.900 0.144 0.000 1.425 81 G CA -0.177 45.010 45.100 0.145 0.000 0.788 81 G HN 0.592 nan 8.290 nan 0.000 0.490 82 T N -1.847 112.757 114.554 0.085 0.000 2.916 82 T HA 0.807 5.122 4.350 -0.058 0.000 0.292 82 T C -1.275 173.522 174.700 0.162 0.000 1.055 82 T CA -0.613 61.556 62.100 0.115 0.000 1.009 82 T CB 2.884 71.787 68.868 0.059 0.000 1.118 82 T HN 0.710 nan 8.240 nan 0.000 0.497 83 D N -0.284 120.224 120.400 0.180 0.000 2.725 83 D HA 0.304 4.910 4.640 -0.058 0.000 0.292 83 D C -1.138 175.257 176.300 0.158 0.000 1.288 83 D CA -0.663 53.457 54.000 0.200 0.000 0.784 83 D CB 1.540 42.521 40.800 0.302 0.000 1.308 83 D HN 0.685 nan 8.370 nan 0.000 0.429 84 L N 1.002 122.307 121.223 0.138 0.000 2.349 84 L HA 0.547 4.852 4.340 -0.058 0.000 0.275 84 L C -0.152 176.794 176.870 0.127 0.000 1.115 84 L CA -0.629 54.278 54.840 0.112 0.000 0.820 84 L CB 1.186 43.295 42.059 0.083 0.000 1.135 84 L HN 0.096 nan 8.230 nan 0.000 0.445 85 V N 2.102 122.105 119.914 0.149 0.000 2.735 85 V HA 0.573 4.658 4.120 -0.058 0.000 0.310 85 V C -0.246 175.928 176.094 0.134 0.000 1.061 85 V CA -0.422 61.980 62.300 0.171 0.000 0.913 85 V CB 2.143 34.153 31.823 0.312 0.000 1.005 85 V HN 0.839 nan 8.190 nan 0.000 0.428 86 S N 3.159 118.906 115.700 0.080 0.000 2.627 86 S HA 0.750 5.185 4.470 -0.058 0.000 0.283 86 S C -0.915 173.693 174.600 0.014 0.000 1.127 86 S CA -0.556 57.675 58.200 0.051 0.000 0.863 86 S CB 1.948 65.162 63.200 0.024 0.000 1.121 86 S HN 0.561 nan 8.310 nan 0.000 0.479 87 I N 2.564 123.139 120.570 0.009 0.000 2.495 87 I HA 0.271 4.406 4.170 -0.058 0.000 0.277 87 I C -2.107 173.990 176.117 -0.034 0.000 1.045 87 I CA -2.090 59.203 61.300 -0.013 0.000 1.135 87 I CB 1.794 39.798 38.000 0.007 0.000 1.241 87 I HN 0.378 nan 8.210 nan 0.000 0.469 88 P HA -0.213 nan 4.420 nan 0.000 0.217 88 P C 0.633 177.756 177.300 -0.295 0.000 1.162 88 P CA 1.647 64.609 63.100 -0.230 0.000 0.901 88 P CB 0.045 31.547 31.700 -0.330 0.000 0.793 89 H N -1.166 117.920 119.070 0.027 0.000 2.638 89 H HA 0.499 5.021 4.556 -0.057 0.000 0.293 89 H C 1.045 176.392 175.328 0.031 0.000 1.316 89 H CA 0.227 56.293 56.048 0.029 0.000 1.099 89 H CB -0.375 29.405 29.762 0.030 0.000 1.515 89 H HN 0.149 nan 8.280 nan 0.000 0.505 90 G N 0.542 109.393 108.800 0.085 0.000 3.085 90 G HA2 0.324 4.249 3.960 -0.058 0.000 0.264 90 G HA3 0.324 4.249 3.960 -0.058 0.000 0.264 90 G C -2.700 172.236 174.900 0.060 0.000 1.206 90 G CA -1.286 43.861 45.100 0.079 0.000 0.809 90 G HN -0.056 nan 8.290 nan 0.000 0.592 91 P HA 0.132 nan 4.420 nan 0.000 0.266 91 P C -0.526 176.788 177.300 0.023 0.000 1.195 91 P CA -0.010 63.115 63.100 0.042 0.000 0.768 91 P CB 0.490 32.211 31.700 0.035 0.000 0.838 92 N N 2.976 121.687 118.700 0.017 0.000 3.050 92 N HA 0.240 4.945 4.740 -0.058 0.000 0.289 92 N C -0.721 174.785 175.510 -0.005 0.000 1.209 92 N CA -0.205 52.848 53.050 0.005 0.000 1.154 92 N CB -0.620 37.871 38.487 0.008 0.000 1.444 92 N HN 0.146 nan 8.380 nan 0.000 0.529 93 V N -1.632 118.277 119.914 -0.008 0.000 3.206 93 V HA 0.738 4.823 4.120 -0.058 0.000 0.305 93 V C -0.328 175.759 176.094 -0.011 0.000 1.257 93 V CA -0.835 61.452 62.300 -0.023 0.000 1.057 93 V CB 1.809 33.604 31.823 -0.046 0.000 1.075 93 V HN 0.136 nan 8.190 nan 0.000 0.443 94 T N 1.479 116.022 114.554 -0.019 0.000 2.916 94 T HA 0.794 5.110 4.350 -0.058 0.000 0.298 94 T C -0.715 173.975 174.700 -0.017 0.000 1.031 94 T CA -0.204 61.896 62.100 0.000 0.000 0.993 94 T CB 1.492 70.364 68.868 0.007 0.000 1.045 94 T HN 1.806 nan 8.240 nan 0.000 0.454 95 V N 0.992 120.906 119.914 -0.001 0.000 3.114 95 V HA 0.758 4.843 4.120 -0.058 0.000 0.308 95 V C -0.724 175.381 176.094 0.019 0.000 1.168 95 V CA -1.512 60.768 62.300 -0.033 0.000 1.015 95 V CB 2.135 33.878 31.823 -0.132 0.000 1.050 95 V HN 0.854 nan 8.190 nan 0.000 0.433 96 R N 1.854 122.357 120.500 0.006 0.000 2.221 96 R HA 0.823 5.128 4.340 -0.058 0.000 0.327 96 R C -0.287 176.045 176.300 0.052 0.000 1.033 96 R CA 0.440 56.568 56.100 0.048 0.000 0.887 96 R CB 1.015 31.334 30.300 0.032 0.000 1.057 96 R HN 1.345 nan 8.270 nan 0.000 0.455 97 A N 3.920 126.820 122.820 0.134 0.000 2.527 97 A HA 0.444 4.729 4.320 -0.058 0.000 0.293 97 A C -1.130 176.589 177.584 0.225 0.000 1.117 97 A CA -1.077 51.065 52.037 0.175 0.000 0.723 97 A CB 1.354 20.535 19.000 0.300 0.000 1.313 97 A HN 0.774 nan 8.150 nan 0.000 0.411 98 N N 0.175 119.010 118.700 0.225 0.000 2.518 98 N HA 0.446 5.152 4.740 -0.058 0.000 0.266 98 N C -0.918 174.737 175.510 0.242 0.000 1.196 98 N CA 0.589 53.759 53.050 0.201 0.000 0.947 98 N CB 0.693 39.283 38.487 0.172 0.000 1.098 98 N HN 0.511 nan 8.380 nan 0.000 0.450 99 I N 0.642 121.288 120.570 0.126 0.000 2.571 99 I HA 0.297 4.432 4.170 -0.058 0.000 0.289 99 I C -0.493 175.612 176.117 -0.020 0.000 1.115 99 I CA -0.983 60.276 61.300 -0.068 0.000 1.045 99 I CB 1.985 39.893 38.000 -0.153 0.000 1.238 99 I HN 0.367 nan 8.210 nan 0.000 0.424 100 A N 4.900 127.654 122.820 -0.111 0.000 2.279 100 A HA 0.767 5.052 4.320 -0.058 0.000 0.306 100 A C 0.258 177.752 177.584 -0.151 0.000 1.300 100 A CA -0.428 51.578 52.037 -0.051 0.000 0.925 100 A CB 0.553 19.551 19.000 -0.002 0.000 1.152 100 A HN 0.808 nan 8.150 nan 0.000 0.544 101 A N 4.138 126.955 122.820 -0.004 0.000 2.437 101 A HA 0.507 4.793 4.320 -0.058 0.000 0.303 101 A C 0.169 177.730 177.584 -0.038 0.000 1.324 101 A CA -0.312 51.735 52.037 0.017 0.000 0.983 101 A CB -0.526 18.511 19.000 0.062 0.000 1.142 101 A HN 0.771 nan 8.150 nan 0.000 0.541 102 I N 3.736 124.233 120.570 -0.122 0.000 2.578 102 I HA -0.007 4.129 4.170 -0.058 0.000 0.286 102 I C 1.590 177.722 176.117 0.026 0.000 1.126 102 I CA 0.365 61.612 61.300 -0.088 0.000 1.380 102 I CB 0.643 38.540 38.000 -0.171 0.000 1.408 102 I HN 0.840 nan 8.210 nan 0.000 0.532 103 T N 1.410 116.004 114.554 0.066 0.000 3.037 103 T HA 0.247 4.563 4.350 -0.058 0.000 0.252 103 T C 0.578 175.333 174.700 0.091 0.000 1.073 103 T CA 0.074 62.201 62.100 0.046 0.000 1.091 103 T CB 0.353 69.243 68.868 0.037 0.000 0.935 103 T HN 0.560 nan 8.240 nan 0.000 0.488 104 E N 0.560 120.853 120.200 0.155 0.000 2.366 104 E HA 0.578 4.893 4.350 -0.058 0.000 0.278 104 E C -1.429 175.320 176.600 0.248 0.000 0.923 104 E CA -0.761 55.751 56.400 0.187 0.000 0.761 104 E CB 2.515 32.300 29.700 0.142 0.000 1.231 104 E HN 0.389 nan 8.360 nan 0.000 0.443 105 S N 1.116 116.979 115.700 0.271 0.000 2.588 105 S HA 0.632 5.067 4.470 -0.058 0.000 0.269 105 S C -1.738 173.021 174.600 0.265 0.000 1.157 105 S CA -0.969 57.392 58.200 0.267 0.000 0.824 105 S CB 2.287 65.635 63.200 0.247 0.000 1.126 105 S HN 0.443 nan 8.310 nan 0.000 0.464 106 D N 0.152 120.696 120.400 0.239 0.000 2.855 106 D HA 0.380 4.985 4.640 -0.058 0.000 0.241 106 D C -0.866 175.580 176.300 0.243 0.000 1.277 106 D CA -0.406 53.727 54.000 0.221 0.000 0.918 106 D CB 1.056 41.953 40.800 0.161 0.000 1.462 106 D HN 0.747 nan 8.370 nan 0.000 0.559 107 K N 2.013 122.567 120.400 0.257 0.000 3.016 107 K HA -0.257 4.029 4.320 -0.058 0.000 0.262 107 K C 0.157 176.946 176.600 0.315 0.000 1.043 107 K CA 0.653 57.095 56.287 0.259 0.000 0.761 107 K CB -1.244 31.377 32.500 0.201 0.000 1.230 107 K HN 0.407 nan 8.250 nan 0.000 0.485 108 F N 0.282 120.304 119.950 0.120 0.000 2.394 108 F HA 0.264 4.754 4.527 -0.061 0.000 0.269 108 F C 0.650 176.472 175.800 0.038 0.000 1.012 108 F CA -0.123 57.912 58.000 0.057 0.000 1.138 108 F CB 0.125 39.073 39.000 -0.086 0.000 1.140 108 F HN -0.058 nan 8.300 nan 0.000 0.623 109 F N 2.496 122.378 119.950 -0.112 0.000 2.578 109 F HA 0.170 4.668 4.527 -0.049 0.000 0.376 109 F C 0.191 175.888 175.800 -0.171 0.000 1.085 109 F CA 0.045 57.778 58.000 -0.444 0.000 1.260 109 F CB 0.028 38.784 39.000 -0.406 0.000 1.095 109 F HN -0.179 nan 8.300 nan 0.000 0.573 110 I N 3.005 123.392 120.570 -0.305 0.000 2.353 110 I HA 0.104 4.239 4.170 -0.058 0.000 0.293 110 I C 0.046 175.863 176.117 -0.500 0.000 0.992 110 I CA -0.835 60.299 61.300 -0.277 0.000 1.268 110 I CB 1.142 38.997 38.000 -0.241 0.000 1.387 110 I HN 0.504 nan 8.210 nan 0.000 0.478 111 N N 4.915 123.054 118.700 -0.936 0.000 2.429 111 N HA 0.158 4.863 4.740 -0.058 0.000 0.271 111 N C 0.719 175.927 175.510 -0.504 0.000 1.272 111 N CA 1.243 53.596 53.050 -1.161 0.000 0.921 111 N CB 0.279 37.821 38.487 -1.575 0.000 1.128 111 N HN 0.875 nan 8.380 nan 0.000 0.481 112 G N 2.151 110.753 108.800 -0.329 0.000 2.171 112 G HA2 -0.271 3.654 3.960 -0.058 0.000 0.238 112 G HA3 -0.271 3.654 3.960 -0.058 0.000 0.238 112 G C 0.813 175.587 174.900 -0.209 0.000 1.039 112 G CA 0.493 45.489 45.100 -0.173 0.000 0.759 112 G HN 0.826 nan 8.290 nan 0.000 0.501 113 S N -1.036 114.431 115.700 -0.389 0.000 2.470 113 S HA 0.117 4.553 4.470 -0.058 0.000 0.222 113 S C 1.333 175.757 174.600 -0.294 0.000 1.024 113 S CA 1.262 59.238 58.200 -0.374 0.000 0.931 113 S CB -0.142 62.552 63.200 -0.843 0.000 0.791 113 S HN 1.451 nan 8.310 nan 0.000 0.513 114 N N -0.057 118.350 118.700 -0.487 0.000 2.994 114 N HA -0.117 4.588 4.740 -0.058 0.000 0.221 114 N C -0.490 174.654 175.510 -0.609 0.000 0.900 114 N CA 0.910 53.695 53.050 -0.441 0.000 1.008 114 N CB -1.264 37.124 38.487 -0.165 0.000 1.053 114 N HN 0.829 nan 8.380 nan 0.000 0.580 115 W N 0.642 121.608 121.300 -0.556 0.000 2.570 115 W HA 0.641 5.263 4.660 -0.063 0.000 0.337 115 W C -0.146 176.217 176.519 -0.260 0.000 1.067 115 W CA -0.435 56.626 57.345 -0.475 0.000 1.229 115 W CB 0.526 29.787 29.460 -0.331 0.000 1.355 115 W HN -0.070 nan 8.180 nan 0.000 0.555 116 E N 1.426 121.721 120.200 0.158 0.000 2.660 116 E HA 0.358 4.673 4.350 -0.058 0.000 0.216 116 E C 0.517 177.358 176.600 0.401 0.000 0.986 116 E CA -0.047 56.407 56.400 0.090 0.000 1.037 116 E CB 1.311 30.962 29.700 -0.082 0.000 1.041 116 E HN 0.647 nan 8.360 nan 0.000 0.480 117 G N 0.034 109.157 108.800 0.538 0.000 2.606 117 G HA2 0.659 4.584 3.960 -0.058 0.000 0.300 117 G HA3 0.659 4.584 3.960 -0.058 0.000 0.300 117 G C -1.743 173.306 174.900 0.248 0.000 1.360 117 G CA -0.676 44.653 45.100 0.382 0.000 0.783 117 G HN 0.071 nan 8.290 nan 0.000 0.484 118 I N -0.559 120.120 120.570 0.182 0.000 2.722 118 I HA 0.646 4.781 4.170 -0.058 0.000 0.295 118 I C -1.787 174.440 176.117 0.182 0.000 1.161 118 I CA -1.162 60.187 61.300 0.081 0.000 1.032 118 I CB 2.242 40.353 38.000 0.186 0.000 1.244 118 I HN 0.483 nan 8.210 nan 0.000 0.421 119 L N 7.531 128.774 121.223 0.033 0.000 2.324 119 L HA 0.655 4.961 4.340 -0.058 0.000 0.274 119 L C -0.030 176.815 176.870 -0.042 0.000 1.012 119 L CA -0.053 54.768 54.840 -0.031 0.000 0.859 119 L CB 1.052 42.933 42.059 -0.296 0.000 1.224 119 L HN 0.629 nan 8.230 nan 0.000 0.429 120 G N 5.188 114.032 108.800 0.073 0.000 2.360 120 G HA2 0.351 4.276 3.960 -0.058 0.000 0.279 120 G HA3 0.351 4.276 3.960 -0.058 0.000 0.279 120 G C 0.460 175.363 174.900 0.004 0.000 1.189 120 G CA -0.369 44.767 45.100 0.061 0.000 0.941 120 G HN 0.741 nan 8.290 nan 0.000 0.445 121 L N 1.986 123.175 121.223 -0.057 0.000 2.607 121 L HA 0.249 4.554 4.340 -0.058 0.000 0.228 121 L C 1.881 178.754 176.870 0.005 0.000 1.123 121 L CA -0.168 54.612 54.840 -0.100 0.000 0.890 121 L CB -0.090 41.756 42.059 -0.355 0.000 1.103 121 L HN 0.590 nan 8.230 nan 0.000 0.468 122 A N -0.767 122.027 122.820 -0.043 0.000 2.260 122 A HA 0.378 4.664 4.320 -0.058 0.000 0.278 122 A C -0.592 176.785 177.584 -0.345 0.000 1.269 122 A CA -0.148 51.703 52.037 -0.310 0.000 0.824 122 A CB 0.020 18.892 19.000 -0.214 0.000 1.238 122 A HN 0.099 nan 8.150 nan 0.000 0.507 123 Y N -1.607 118.585 120.300 -0.179 0.000 2.298 123 Y HA 0.406 4.922 4.550 -0.056 0.000 0.329 123 Y C 1.702 177.594 175.900 -0.012 0.000 1.293 123 Y CA 0.263 58.332 58.100 -0.052 0.000 1.388 123 Y CB 0.641 39.081 38.460 -0.034 0.000 1.309 123 Y HN 0.668 nan 8.280 nan 0.000 0.544 124 A N 0.566 123.506 122.820 0.201 0.000 1.986 124 A HA -0.239 4.046 4.320 -0.058 0.000 0.220 124 A C 1.939 179.584 177.584 0.101 0.000 1.171 124 A CA 1.982 54.094 52.037 0.125 0.000 0.640 124 A CB -0.719 18.350 19.000 0.115 0.000 0.811 124 A HN 0.969 nan 8.150 nan 0.000 0.451 125 E N -0.513 119.763 120.200 0.128 0.000 2.147 125 E HA -0.218 4.097 4.350 -0.058 0.000 0.199 125 E C 1.469 178.125 176.600 0.093 0.000 1.005 125 E CA 1.605 58.071 56.400 0.109 0.000 0.810 125 E CB -0.303 29.487 29.700 0.150 0.000 0.736 125 E HN 0.938 nan 8.360 nan 0.000 0.460 126 I N -3.136 117.461 120.570 0.045 0.000 3.914 126 I HA 0.372 4.508 4.170 -0.058 0.000 0.333 126 I C 0.411 176.497 176.117 -0.053 0.000 1.449 126 I CA -0.637 60.638 61.300 -0.043 0.000 1.135 126 I CB 0.479 38.306 38.000 -0.289 0.000 1.073 126 I HN -0.205 nan 8.210 nan 0.000 0.401 127 A N 1.763 124.582 122.820 -0.001 0.000 2.351 127 A HA 0.664 4.949 4.320 -0.058 0.000 0.257 127 A C 0.052 177.634 177.584 -0.002 0.000 1.087 127 A CA -0.384 51.660 52.037 0.012 0.000 0.798 127 A CB 0.498 19.531 19.000 0.054 0.000 1.033 127 A HN 0.336 nan 8.150 nan 0.000 0.488 128 R N 1.610 122.099 120.500 -0.018 0.000 2.604 128 R HA 0.403 4.708 4.340 -0.058 0.000 0.287 128 R C -2.047 174.265 176.300 0.019 0.000 0.970 128 R CA -2.476 53.603 56.100 -0.035 0.000 0.946 128 R CB 0.885 31.102 30.300 -0.140 0.000 1.127 128 R HN 0.548 nan 8.270 nan 0.000 0.473 129 P HA -0.079 nan 4.420 nan 0.000 0.222 129 P C -0.556 176.754 177.300 0.016 0.000 1.153 129 P CA 1.059 64.169 63.100 0.017 0.000 0.798 129 P CB 0.488 32.208 31.700 0.032 0.000 0.796 130 D N -1.853 118.562 120.400 0.026 0.000 2.677 130 D HA 0.067 4.672 4.640 -0.058 0.000 0.298 130 D C -0.065 176.256 176.300 0.035 0.000 1.250 130 D CA -0.630 53.386 54.000 0.026 0.000 0.888 130 D CB -0.416 40.399 40.800 0.025 0.000 1.397 130 D HN -0.289 nan 8.370 nan 0.000 0.461 131 D N -0.944 119.478 120.400 0.036 0.000 2.371 131 D HA -0.085 4.520 4.640 -0.058 0.000 0.234 131 D C 1.112 177.440 176.300 0.047 0.000 1.049 131 D CA 0.780 54.807 54.000 0.046 0.000 0.907 131 D CB -0.425 40.402 40.800 0.044 0.000 0.891 131 D HN 0.281 nan 8.370 nan 0.000 0.531 132 S N -0.696 115.030 115.700 0.042 0.000 2.501 132 S HA 0.015 4.450 4.470 -0.058 0.000 0.220 132 S C 0.852 175.482 174.600 0.050 0.000 0.997 132 S CA -0.589 57.635 58.200 0.041 0.000 0.919 132 S CB -0.396 62.824 63.200 0.033 0.000 0.778 132 S HN 0.207 nan 8.310 nan 0.000 0.523 133 L N 3.463 124.721 121.223 0.059 0.000 2.401 133 L HA 0.367 4.673 4.340 -0.058 0.000 0.283 133 L C 0.219 177.140 176.870 0.084 0.000 1.151 133 L CA -0.191 54.694 54.840 0.074 0.000 0.942 133 L CB -0.206 41.903 42.059 0.084 0.000 1.283 133 L HN 0.269 nan 8.230 nan 0.000 0.442 134 E N 5.962 126.208 120.200 0.077 0.000 2.558 134 E HA 0.019 4.334 4.350 -0.058 0.000 0.255 134 E C -2.098 174.563 176.600 0.101 0.000 0.968 134 E CA -1.242 55.204 56.400 0.076 0.000 0.939 134 E CB 0.544 30.274 29.700 0.051 0.000 0.921 134 E HN 0.440 nan 8.360 nan 0.000 0.477 135 P HA -0.031 nan 4.420 nan 0.000 0.272 135 P C 0.010 177.392 177.300 0.137 0.000 1.240 135 P CA -0.216 62.971 63.100 0.145 0.000 0.791 135 P CB 0.385 32.157 31.700 0.121 0.000 0.978 136 F N 1.397 121.374 119.950 0.045 0.000 2.065 136 F HA -0.241 4.253 4.527 -0.056 0.000 0.298 136 F C 1.980 177.752 175.800 -0.046 0.000 1.112 136 F CA 1.588 59.565 58.000 -0.039 0.000 1.212 136 F CB -0.731 38.136 39.000 -0.221 0.000 0.975 136 F HN 0.203 nan 8.300 nan 0.000 0.476 137 F N 1.326 121.207 119.950 -0.115 0.000 2.216 137 F HA -0.162 4.329 4.527 -0.059 0.000 0.300 137 F C 1.976 177.668 175.800 -0.180 0.000 1.085 137 F CA 2.132 60.022 58.000 -0.183 0.000 1.326 137 F CB -0.695 38.276 39.000 -0.049 0.000 1.027 137 F HN 0.029 nan 8.300 nan 0.000 0.497 138 D N -1.110 119.284 120.400 -0.010 0.000 2.117 138 D HA -0.158 4.447 4.640 -0.058 0.000 0.198 138 D C 2.380 178.584 176.300 -0.160 0.000 0.982 138 D CA 1.579 55.563 54.000 -0.026 0.000 0.828 138 D CB -0.154 40.679 40.800 0.054 0.000 0.967 138 D HN 0.140 nan 8.370 nan 0.000 0.464 139 S N 0.171 115.732 115.700 -0.232 0.000 2.368 139 S HA -0.116 4.319 4.470 -0.058 0.000 0.225 139 S C 1.770 176.148 174.600 -0.369 0.000 1.030 139 S CA 0.360 58.406 58.200 -0.257 0.000 0.999 139 S CB -0.256 62.792 63.200 -0.253 0.000 0.844 139 S HN 0.183 nan 8.310 nan 0.000 0.459 140 L N 2.031 122.882 121.223 -0.620 0.000 1.989 140 L HA -0.068 4.237 4.340 -0.058 0.000 0.211 140 L C 2.199 178.807 176.870 -0.437 0.000 1.071 140 L CA 1.708 56.174 54.840 -0.624 0.000 0.749 140 L CB -0.799 40.722 42.059 -0.897 0.000 0.890 140 L HN 0.131 nan 8.230 nan 0.000 0.431 141 V N -0.084 119.547 119.914 -0.472 0.000 2.332 141 V HA -0.320 3.765 4.120 -0.058 0.000 0.248 141 V C 2.665 178.678 176.094 -0.135 0.000 1.055 141 V CA 2.251 64.386 62.300 -0.275 0.000 1.038 141 V CB -0.765 30.941 31.823 -0.196 0.000 0.651 141 V HN 0.537 nan 8.190 nan 0.000 0.450 142 K N -0.451 119.873 120.400 -0.127 0.000 2.103 142 K HA -0.151 4.134 4.320 -0.058 0.000 0.204 142 K C 2.141 178.700 176.600 -0.069 0.000 1.052 142 K CA 1.286 57.533 56.287 -0.067 0.000 0.945 142 K CB -0.006 32.462 32.500 -0.054 0.000 0.722 142 K HN 0.510 nan 8.250 nan 0.000 0.443 143 Q N -0.049 119.683 119.800 -0.114 0.000 2.398 143 Q HA -0.011 4.294 4.340 -0.058 0.000 0.204 143 Q C 0.552 176.479 176.000 -0.122 0.000 0.932 143 Q CA 0.901 56.640 55.803 -0.107 0.000 0.916 143 Q CB 0.806 29.471 28.738 -0.122 0.000 1.024 143 Q HN 0.376 nan 8.270 nan 0.000 0.504 144 T N -4.388 110.090 114.554 -0.126 0.000 2.724 144 T HA 0.249 4.564 4.350 -0.058 0.000 0.274 144 T C 0.118 174.807 174.700 -0.018 0.000 0.984 144 T CA -0.743 61.272 62.100 -0.141 0.000 1.024 144 T CB 0.838 69.626 68.868 -0.135 0.000 1.320 144 T HN 0.109 nan 8.240 nan 0.000 0.555 145 H N -1.070 117.970 119.070 -0.051 0.000 2.529 145 H HA 0.412 4.934 4.556 -0.057 0.000 0.277 145 H C 0.108 175.421 175.328 -0.026 0.000 1.004 145 H CA -0.571 55.459 56.048 -0.031 0.000 1.167 145 H CB 0.418 30.171 29.762 -0.015 0.000 1.445 145 H HN 0.189 nan 8.280 nan 0.000 0.554 146 V N 3.732 123.679 119.914 0.055 0.000 2.493 146 V HA -0.016 4.069 4.120 -0.058 0.000 0.292 146 V C -1.803 174.311 176.094 0.034 0.000 1.016 146 V CA -1.192 61.121 62.300 0.022 0.000 1.097 146 V CB 0.395 32.179 31.823 -0.065 0.000 0.947 146 V HN 0.176 nan 8.190 nan 0.000 0.479 147 P HA 0.007 nan 4.420 nan 0.000 0.268 147 P C -0.015 177.395 177.300 0.184 0.000 1.208 147 P CA -0.137 63.028 63.100 0.109 0.000 0.777 147 P CB 0.297 32.063 31.700 0.110 0.000 0.875 148 N N 2.955 121.773 118.700 0.197 0.000 3.103 148 N HA 0.212 4.917 4.740 -0.058 0.000 0.305 148 N C -0.743 174.986 175.510 0.365 0.000 1.232 148 N CA 0.075 53.326 53.050 0.336 0.000 1.190 148 N CB -1.257 37.376 38.487 0.244 0.000 1.461 148 N HN 0.340 nan 8.380 nan 0.000 0.538 149 L N -1.268 120.227 121.223 0.454 0.000 2.921 149 L HA 0.659 4.964 4.340 -0.058 0.000 0.261 149 L C -1.824 175.213 176.870 0.278 0.000 0.984 149 L CA -1.193 53.768 54.840 0.202 0.000 0.951 149 L CB 0.942 43.043 42.059 0.071 0.000 1.495 149 L HN 0.008 nan 8.230 nan 0.000 0.414 150 F N -0.406 119.505 119.950 -0.065 0.000 2.668 150 F HA 0.936 5.430 4.527 -0.055 0.000 0.309 150 F C -0.914 174.838 175.800 -0.079 0.000 1.117 150 F CA -0.349 57.611 58.000 -0.067 0.000 0.951 150 F CB 1.483 40.365 39.000 -0.197 0.000 1.323 150 F HN 0.701 nan 8.300 nan 0.000 0.451 151 S N 1.559 117.303 115.700 0.072 0.000 2.542 151 S HA 0.868 5.304 4.470 -0.058 0.000 0.293 151 S C -1.451 173.152 174.600 0.005 0.000 1.089 151 S CA -0.832 57.271 58.200 -0.161 0.000 0.961 151 S CB 1.997 64.941 63.200 -0.427 0.000 1.062 151 S HN 0.834 nan 8.310 nan 0.000 0.483 152 L N 1.764 122.935 121.223 -0.087 0.000 2.381 152 L HA 0.549 4.854 4.340 -0.058 0.000 0.274 152 L C -0.431 176.449 176.870 0.017 0.000 0.988 152 L CA -0.368 54.479 54.840 0.011 0.000 0.824 152 L CB 2.068 44.151 42.059 0.040 0.000 1.263 152 L HN 0.791 nan 8.230 nan 0.000 0.410 153 Q N 5.136 125.000 119.800 0.106 0.000 2.456 153 Q HA 0.466 4.771 4.340 -0.058 0.000 0.252 153 Q C -1.663 174.314 176.000 -0.039 0.000 1.042 153 Q CA -0.536 55.354 55.803 0.146 0.000 0.766 153 Q CB 1.062 29.931 28.738 0.218 0.000 1.196 153 Q HN 0.623 nan 8.270 nan 0.000 0.504 154 L N 3.293 124.429 121.223 -0.146 0.000 2.276 154 L HA 0.503 4.809 4.340 -0.058 0.000 0.286 154 L C -0.439 176.372 176.870 -0.099 0.000 1.061 154 L CA -0.795 53.824 54.840 -0.368 0.000 0.807 154 L CB 1.115 42.773 42.059 -0.667 0.000 1.177 154 L HN 0.640 nan 8.230 nan 0.000 0.429 155 c N 2.278 120.906 118.600 0.046 0.000 2.391 155 c HA 0.731 5.266 4.570 -0.058 0.000 0.339 155 c C 1.087 175.270 174.090 0.155 0.000 1.205 155 c CA -0.643 55.734 56.329 0.079 0.000 1.937 155 c CB 1.143 43.685 42.510 0.054 0.000 2.341 155 c HN 0.957 nan 8.230 nan 0.000 0.516 156 G N 0.745 109.587 108.800 0.069 0.000 2.543 156 G HA2 0.587 4.512 3.960 -0.058 0.000 0.290 156 G HA3 0.587 4.512 3.960 -0.058 0.000 0.290 156 G C 0.036 174.958 174.900 0.037 0.000 1.310 156 G CA 0.087 45.226 45.100 0.066 0.000 1.025 156 G HN 1.135 nan 8.290 nan 0.000 0.502 170 V N 0.175 120.034 119.914 -0.092 0.000 2.960 170 V HA 1.042 5.127 4.120 -0.058 0.000 0.315 170 V C 0.165 176.216 176.094 -0.072 0.000 1.087 170 V CA 0.146 62.392 62.300 -0.090 0.000 0.982 170 V CB 1.233 32.929 31.823 -0.211 0.000 1.039 170 V HN 0.926 nan 8.190 nan 0.000 0.437 171 G N -0.223 108.610 108.800 0.055 0.000 2.766 171 G HA2 0.969 4.895 3.960 -0.058 0.000 0.288 171 G HA3 0.969 4.895 3.960 -0.058 0.000 0.288 171 G C -0.419 174.589 174.900 0.180 0.000 1.408 171 G CA -0.346 44.796 45.100 0.070 0.000 0.852 171 G HN 1.800 nan 8.290 nan 0.000 0.487 172 G N -1.525 107.331 108.800 0.094 0.000 2.320 172 G HA2 0.579 4.505 3.960 -0.058 0.000 0.296 172 G HA3 0.579 4.505 3.960 -0.058 0.000 0.296 172 G C -1.375 173.536 174.900 0.019 0.000 1.306 172 G CA -0.004 45.124 45.100 0.047 0.000 0.836 172 G HN 1.227 nan 8.290 nan 0.000 0.517 173 S N -0.332 115.379 115.700 0.018 0.000 2.538 173 S HA 0.674 5.109 4.470 -0.058 0.000 0.288 173 S C -0.504 174.132 174.600 0.060 0.000 1.108 173 S CA -0.524 57.703 58.200 0.044 0.000 0.971 173 S CB 1.728 64.969 63.200 0.068 0.000 1.041 173 S HN 0.827 nan 8.310 nan 0.000 0.483 174 M N 4.596 124.229 119.600 0.056 0.000 2.043 174 M HA 0.481 4.927 4.480 -0.058 0.000 0.322 174 M C -1.728 174.638 176.300 0.109 0.000 0.962 174 M CA -0.693 54.646 55.300 0.064 0.000 0.927 174 M CB 0.229 32.825 32.600 -0.007 0.000 1.466 174 M HN 0.455 nan 8.290 nan 0.000 0.412 175 I N 6.776 127.444 120.570 0.162 0.000 2.301 175 I HA 0.273 4.408 4.170 -0.058 0.000 0.292 175 I C -0.164 176.078 176.117 0.209 0.000 1.046 175 I CA -0.310 61.096 61.300 0.176 0.000 1.282 175 I CB 0.303 38.428 38.000 0.208 0.000 1.409 175 I HN 0.737 nan 8.210 nan 0.000 0.484 176 I N 5.434 126.122 120.570 0.197 0.000 2.325 176 I HA 0.400 4.535 4.170 -0.058 0.000 0.291 176 I C 1.141 177.405 176.117 0.245 0.000 1.019 176 I CA 0.038 61.498 61.300 0.266 0.000 1.302 176 I CB 1.184 39.314 38.000 0.217 0.000 1.401 176 I HN 0.865 nan 8.210 nan 0.000 0.485 177 G N 3.920 112.909 108.800 0.315 0.000 2.176 177 G HA2 -0.053 3.873 3.960 -0.058 0.000 0.232 177 G HA3 -0.053 3.873 3.960 -0.058 0.000 0.232 177 G C 0.213 175.220 174.900 0.179 0.000 0.986 177 G CA -0.262 44.978 45.100 0.232 0.000 0.643 177 G HN 1.198 nan 8.290 nan 0.000 0.522 178 G N -1.199 107.704 108.800 0.172 0.000 2.348 178 G HA2 0.573 4.498 3.960 -0.058 0.000 0.296 178 G HA3 0.573 4.498 3.960 -0.058 0.000 0.296 178 G C -1.559 173.415 174.900 0.122 0.000 1.258 178 G CA -0.297 44.883 45.100 0.132 0.000 0.868 178 G HN 0.812 nan 8.290 nan 0.000 0.488 179 I N 0.937 121.577 120.570 0.117 0.000 2.465 179 I HA 0.356 4.491 4.170 -0.058 0.000 0.291 179 I C -1.297 174.894 176.117 0.122 0.000 1.014 179 I CA -0.679 60.701 61.300 0.133 0.000 1.093 179 I CB 2.232 40.249 38.000 0.028 0.000 1.267 179 I HN 0.348 nan 8.210 nan 0.000 0.431 180 D N 5.219 125.728 120.400 0.182 0.000 2.427 180 D HA 0.174 4.779 4.640 -0.058 0.000 0.226 180 D C 1.001 177.276 176.300 -0.041 0.000 1.076 180 D CA -0.197 53.848 54.000 0.075 0.000 0.849 180 D CB 0.744 41.581 40.800 0.061 0.000 1.052 180 D HN 0.497 nan 8.370 nan 0.000 0.515 181 H N 1.659 120.749 119.070 0.033 0.000 2.518 181 H HA -0.098 4.423 4.556 -0.058 0.000 0.289 181 H C 1.679 176.771 175.328 -0.394 0.000 1.051 181 H CA 1.234 57.169 56.048 -0.189 0.000 1.280 181 H CB 0.359 30.041 29.762 -0.134 0.000 1.380 181 H HN 0.390 nan 8.280 nan 0.000 0.566 182 S N 0.335 115.952 115.700 -0.139 0.000 2.603 182 S HA 0.043 4.478 4.470 -0.058 0.000 0.220 182 S C 1.768 176.243 174.600 -0.209 0.000 0.967 182 S CA 0.019 58.123 58.200 -0.160 0.000 0.920 182 S CB -0.320 62.832 63.200 -0.081 0.000 0.773 182 S HN 0.280 nan 8.310 nan 0.000 0.529 183 L N 0.443 121.486 121.223 -0.301 0.000 2.592 183 L HA 0.357 4.662 4.340 -0.058 0.000 0.227 183 L C 0.279 176.967 176.870 -0.303 0.000 1.127 183 L CA -0.254 54.377 54.840 -0.349 0.000 0.884 183 L CB -0.350 41.382 42.059 -0.546 0.000 1.065 183 L HN 0.581 nan 8.230 nan 0.000 0.457 184 Y N -2.333 117.761 120.300 -0.343 0.000 2.655 184 Y HA 0.690 5.205 4.550 -0.058 0.000 0.336 184 Y C -0.348 175.502 175.900 -0.083 0.000 1.154 184 Y CA -1.367 56.623 58.100 -0.183 0.000 1.055 184 Y CB 1.015 39.400 38.460 -0.124 0.000 1.295 184 Y HN -0.094 nan 8.280 nan 0.000 0.465 185 T N -1.267 113.337 114.554 0.083 0.000 2.907 185 T HA 0.795 5.110 4.350 -0.058 0.000 0.290 185 T C 0.408 175.204 174.700 0.161 0.000 1.066 185 T CA -0.328 61.768 62.100 -0.006 0.000 1.012 185 T CB 1.068 69.908 68.868 -0.047 0.000 1.184 185 T HN 2.326 nan 8.240 nan 0.000 0.522 186 G N 1.178 110.038 108.800 0.099 0.000 2.645 186 G HA2 -0.068 3.857 3.960 -0.058 0.000 0.246 186 G HA3 -0.068 3.857 3.960 -0.058 0.000 0.246 186 G C -0.165 174.870 174.900 0.226 0.000 1.322 186 G CA -0.215 44.972 45.100 0.145 0.000 0.898 186 G HN 1.280 nan 8.290 nan 0.000 0.573 187 S N -0.730 115.083 115.700 0.189 0.000 2.617 187 S HA 0.656 5.091 4.470 -0.058 0.000 0.283 187 S C 0.402 175.005 174.600 0.006 0.000 1.189 187 S CA -0.562 57.692 58.200 0.090 0.000 1.036 187 S CB 1.496 64.662 63.200 -0.057 0.000 1.014 187 S HN 0.638 nan 8.310 nan 0.000 0.522 188 L N 1.888 122.999 121.223 -0.187 0.000 2.292 188 L HA 0.392 4.697 4.340 -0.058 0.000 0.284 188 L C -1.194 175.311 176.870 -0.608 0.000 1.065 188 L CA -0.268 54.330 54.840 -0.404 0.000 0.806 188 L CB 0.613 42.378 42.059 -0.490 0.000 1.175 188 L HN 0.654 nan 8.230 nan 0.000 0.431 189 W N 2.827 123.703 121.300 -0.706 0.000 2.587 189 W HA 0.449 5.074 4.660 -0.058 0.000 0.324 189 W C -0.758 175.166 176.519 -0.991 0.000 1.040 189 W CA -0.252 56.540 57.345 -0.923 0.000 1.222 189 W CB 1.106 29.624 29.460 -1.570 0.000 1.381 189 W HN 0.208 nan 8.180 nan 0.000 0.483 190 Y N 1.508 121.703 120.300 -0.176 0.000 2.387 190 Y HA 0.549 5.064 4.550 -0.058 0.000 0.336 190 Y C 0.537 176.674 175.900 0.395 0.000 1.067 190 Y CA -0.804 57.339 58.100 0.072 0.000 1.114 190 Y CB 2.148 40.605 38.460 -0.006 0.000 1.208 190 Y HN 0.152 nan 8.280 nan 0.000 0.458 191 T N 4.721 119.613 114.554 0.563 0.000 2.841 191 T HA 0.496 4.811 4.350 -0.058 0.000 0.283 191 T C -2.916 171.954 174.700 0.283 0.000 1.000 191 T CA -2.639 59.723 62.100 0.438 0.000 0.977 191 T CB 1.048 70.116 68.868 0.333 0.000 0.979 191 T HN 0.233 nan 8.240 nan 0.000 0.446 192 P HA 0.261 nan 4.420 nan 0.000 0.268 192 P C -0.487 176.911 177.300 0.164 0.000 1.205 192 P CA -0.177 63.021 63.100 0.163 0.000 0.771 192 P CB 0.291 32.068 31.700 0.129 0.000 0.858 193 I N 3.642 124.311 120.570 0.165 0.000 2.379 193 I HA 0.136 4.271 4.170 -0.058 0.000 0.290 193 I C 1.999 178.210 176.117 0.157 0.000 1.063 193 I CA -0.051 61.368 61.300 0.198 0.000 1.351 193 I CB 0.615 38.759 38.000 0.239 0.000 1.410 193 I HN 0.451 nan 8.210 nan 0.000 0.505 194 R N 5.809 126.414 120.500 0.176 0.000 2.073 194 R HA -0.009 4.296 4.340 -0.058 0.000 0.234 194 R C 0.824 177.196 176.300 0.120 0.000 1.134 194 R CA 1.335 57.524 56.100 0.148 0.000 0.952 194 R CB 0.285 30.692 30.300 0.179 0.000 0.850 194 R HN 0.603 nan 8.270 nan 0.000 0.433 195 R N 0.102 120.712 120.500 0.183 0.000 2.626 195 R HA 0.117 4.422 4.340 -0.058 0.000 0.274 195 R C -1.585 174.815 176.300 0.167 0.000 1.031 195 R CA -0.472 55.683 56.100 0.093 0.000 0.898 195 R CB 1.703 31.982 30.300 -0.035 0.000 1.222 195 R HN 0.029 nan 8.270 nan 0.000 0.455 196 E N 4.577 124.703 120.200 -0.125 0.000 1.856 196 E HA 0.088 4.403 4.350 -0.058 0.000 0.263 196 E C -0.266 176.238 176.600 -0.159 0.000 1.137 196 E CA 0.071 56.131 56.400 -0.567 0.000 1.007 196 E CB 0.269 29.326 29.700 -1.071 0.000 1.117 196 E HN 0.470 nan 8.360 nan 0.000 0.438 197 W N 1.763 122.978 121.300 -0.142 0.000 4.565 197 W HA 0.188 4.814 4.660 -0.057 0.000 0.169 197 W C -0.356 176.166 176.519 0.004 0.000 3.393 197 W CA -0.281 57.048 57.345 -0.025 0.000 1.387 197 W CB -0.430 29.015 29.460 -0.026 0.000 1.999 197 W HN 0.041 nan 8.180 nan 0.000 0.487 198 Y N 0.612 120.591 120.300 -0.536 0.000 2.340 198 Y HA 0.332 4.847 4.550 -0.058 0.000 0.327 198 Y C -0.194 175.585 175.900 -0.200 0.000 1.321 198 Y CA -0.310 57.511 58.100 -0.465 0.000 1.433 198 Y CB 0.223 38.228 38.460 -0.757 0.000 1.373 198 Y HN -0.158 nan 8.280 nan 0.000 0.538 199 Y N 1.103 121.565 120.300 0.270 0.000 2.636 199 Y HA 0.130 4.644 4.550 -0.059 0.000 0.341 199 Y C 0.260 176.282 175.900 0.203 0.000 1.169 199 Y CA -0.341 57.945 58.100 0.310 0.000 1.498 199 Y CB -0.068 38.610 38.460 0.363 0.000 1.362 199 Y HN 0.404 nan 8.280 nan 0.000 0.494 200 E N 3.221 123.593 120.200 0.286 0.000 2.227 200 E HA 0.503 4.818 4.350 -0.058 0.000 0.282 200 E C -0.854 175.882 176.600 0.228 0.000 1.015 200 E CA -0.622 55.917 56.400 0.231 0.000 0.823 200 E CB 0.916 30.822 29.700 0.343 0.000 1.081 200 E HN 0.430 nan 8.360 nan 0.000 0.396 201 V N 1.552 121.567 119.914 0.167 0.000 3.164 201 V HA 0.653 4.738 4.120 -0.058 0.000 0.313 201 V C -0.478 175.675 176.094 0.099 0.000 1.188 201 V CA -1.011 61.370 62.300 0.134 0.000 1.058 201 V CB 1.608 33.497 31.823 0.110 0.000 1.110 201 V HN 0.644 nan 8.190 nan 0.000 0.453 202 I N 1.364 121.974 120.570 0.066 0.000 2.436 202 I HA 0.488 4.623 4.170 -0.058 0.000 0.289 202 I C -0.778 175.339 176.117 0.000 0.000 1.010 202 I CA -0.451 60.883 61.300 0.057 0.000 1.098 202 I CB 1.920 39.963 38.000 0.073 0.000 1.266 202 I HN 0.495 nan 8.210 nan 0.000 0.434 203 I N 6.723 127.302 120.570 0.016 0.000 2.325 203 I HA 0.121 4.256 4.170 -0.058 0.000 0.291 203 I C 1.108 177.265 176.117 0.067 0.000 1.019 203 I CA -0.298 60.986 61.300 -0.027 0.000 1.302 203 I CB 1.560 39.530 38.000 -0.050 0.000 1.401 203 I HN 0.486 nan 8.210 nan 0.000 0.485 204 V N 2.818 122.741 119.914 0.016 0.000 3.643 204 V HA 0.394 4.479 4.120 -0.058 0.000 0.280 204 V C 0.555 176.677 176.094 0.048 0.000 1.351 204 V CA 0.081 62.412 62.300 0.052 0.000 1.073 204 V CB -0.201 31.622 31.823 -0.000 0.000 0.863 204 V HN 0.886 nan 8.190 nan 0.000 0.436 205 R N -0.511 119.970 120.500 -0.032 0.000 2.664 205 R HA 0.649 4.955 4.340 -0.058 0.000 0.260 205 R C -2.527 173.617 176.300 -0.259 0.000 1.062 205 R CA -0.370 55.637 56.100 -0.155 0.000 0.902 205 R CB 2.516 32.491 30.300 -0.542 0.000 1.258 205 R HN 0.037 nan 8.270 nan 0.000 0.465 206 V N 2.704 122.414 119.914 -0.339 0.000 2.623 206 V HA 0.475 4.560 4.120 -0.058 0.000 0.304 206 V C -0.838 175.176 176.094 -0.133 0.000 1.054 206 V CA -0.721 61.385 62.300 -0.322 0.000 0.882 206 V CB 1.989 33.409 31.823 -0.673 0.000 1.002 206 V HN 0.778 nan 8.190 nan 0.000 0.424 207 E N 4.345 124.524 120.200 -0.035 0.000 2.288 207 E HA 0.636 4.951 4.350 -0.058 0.000 0.268 207 E C -1.507 175.089 176.600 -0.008 0.000 0.885 207 E CA -0.892 55.506 56.400 -0.004 0.000 0.767 207 E CB 2.802 32.538 29.700 0.059 0.000 1.220 207 E HN 0.368 nan 8.360 nan 0.000 0.427 208 I N 2.869 123.442 120.570 0.004 0.000 2.410 208 I HA 0.201 4.337 4.170 -0.058 0.000 0.286 208 I C -0.205 175.937 176.117 0.043 0.000 1.009 208 I CA -0.731 60.582 61.300 0.021 0.000 1.111 208 I CB 0.987 38.995 38.000 0.013 0.000 1.262 208 I HN 0.583 nan 8.210 nan 0.000 0.443 209 N N 5.051 123.790 118.700 0.064 0.000 2.714 209 N HA -0.209 4.496 4.740 -0.058 0.000 0.252 209 N C 1.226 176.770 175.510 0.058 0.000 1.014 209 N CA 1.347 54.441 53.050 0.073 0.000 0.735 209 N CB -0.790 37.747 38.487 0.084 0.000 0.924 209 N HN 1.127 nan 8.380 nan 0.000 0.540 210 G N -1.388 107.443 108.800 0.052 0.000 2.189 210 G HA2 -0.387 3.538 3.960 -0.058 0.000 0.267 210 G HA3 -0.387 3.538 3.960 -0.058 0.000 0.267 210 G C 0.010 174.932 174.900 0.037 0.000 0.975 210 G CA 0.886 46.017 45.100 0.052 0.000 0.644 210 G HN 0.689 nan 8.290 nan 0.000 0.537 211 Q N 1.253 121.069 119.800 0.028 0.000 2.296 211 Q HA 0.496 4.801 4.340 -0.058 0.000 0.257 211 Q C -0.160 175.840 176.000 0.001 0.000 0.942 211 Q CA -0.582 55.229 55.803 0.014 0.000 0.939 211 Q CB 0.826 29.573 28.738 0.016 0.000 1.198 211 Q HN 0.272 nan 8.270 nan 0.000 0.429 212 D N 3.773 124.166 120.400 -0.012 0.000 2.425 212 D HA -0.030 4.575 4.640 -0.058 0.000 0.247 212 D C 0.610 176.912 176.300 0.003 0.000 1.147 212 D CA 0.199 54.185 54.000 -0.025 0.000 0.879 212 D CB 0.986 41.760 40.800 -0.044 0.000 1.179 212 D HN 0.779 nan 8.370 nan 0.000 0.456 213 L N 3.184 124.423 121.223 0.026 0.000 2.549 213 L HA -0.095 4.210 4.340 -0.058 0.000 0.229 213 L C 0.955 177.863 176.870 0.064 0.000 1.158 213 L CA 0.549 55.425 54.840 0.058 0.000 0.842 213 L CB -0.314 41.813 42.059 0.113 0.000 0.952 213 L HN 0.560 nan 8.230 nan 0.000 0.452 214 K N 0.830 121.260 120.400 0.051 0.000 3.653 214 K HA -0.185 4.101 4.320 -0.058 0.000 0.275 214 K C -0.473 176.125 176.600 -0.002 0.000 0.962 214 K CA 0.651 56.947 56.287 0.016 0.000 0.773 214 K CB -1.026 31.473 32.500 -0.002 0.000 1.463 214 K HN 0.309 nan 8.250 nan 0.000 0.450 215 M N 0.115 119.705 119.600 -0.016 0.000 2.550 215 M HA 0.191 4.636 4.480 -0.058 0.000 0.292 215 M C -0.271 175.863 176.300 -0.278 0.000 1.221 215 M CA -0.974 54.239 55.300 -0.146 0.000 0.873 215 M CB 1.782 34.271 32.600 -0.185 0.000 1.727 215 M HN 0.060 nan 8.290 nan 0.000 0.459 216 D N 1.566 121.807 120.400 -0.264 0.000 2.434 216 D HA 0.012 4.617 4.640 -0.058 0.000 0.252 216 D C 1.204 177.243 176.300 -0.435 0.000 1.185 216 D CA -0.020 53.833 54.000 -0.245 0.000 0.886 216 D CB 1.066 41.765 40.800 -0.168 0.000 1.148 216 D HN 0.893 nan 8.370 nan 0.000 0.483 217 c N 3.958 122.347 118.600 -0.351 0.000 2.400 217 c HA -0.075 4.461 4.570 -0.058 0.000 0.291 217 c C 2.094 176.045 174.090 -0.232 0.000 1.372 217 c CA 0.071 56.178 56.329 -0.370 0.000 1.800 217 c CB -0.693 41.814 42.510 -0.004 0.000 1.869 217 c HN 0.617 nan 8.230 nan 0.000 0.533 218 K N 0.691 121.003 120.400 -0.145 0.000 2.209 218 K HA -0.092 4.193 4.320 -0.058 0.000 0.204 218 K C 2.181 178.772 176.600 -0.015 0.000 1.048 218 K CA 1.353 57.635 56.287 -0.007 0.000 0.940 218 K CB -0.137 32.383 32.500 0.033 0.000 0.729 218 K HN 0.579 nan 8.250 nan 0.000 0.451 219 E N 0.077 120.168 120.200 -0.182 0.000 2.153 219 E HA -0.176 4.139 4.350 -0.058 0.000 0.194 219 E C 1.797 178.410 176.600 0.022 0.000 0.988 219 E CA 1.241 57.563 56.400 -0.130 0.000 0.811 219 E CB -0.240 29.319 29.700 -0.236 0.000 0.746 219 E HN 0.544 nan 8.360 nan 0.000 0.466 220 Y N 0.802 121.126 120.300 0.041 0.000 2.352 220 Y HA -0.053 4.462 4.550 -0.058 0.000 0.292 220 Y C 1.395 177.314 175.900 0.032 0.000 1.136 220 Y CA 0.333 58.448 58.100 0.025 0.000 1.227 220 Y CB 0.161 38.620 38.460 -0.002 0.000 0.991 220 Y HN 0.012 nan 8.280 nan 0.000 0.545 221 N N -0.881 117.935 118.700 0.192 0.000 2.338 221 N HA -0.003 4.702 4.740 -0.058 0.000 0.251 221 N C -1.195 174.377 175.510 0.103 0.000 1.199 221 N CA -0.068 53.067 53.050 0.141 0.000 0.879 221 N CB 0.212 38.795 38.487 0.161 0.000 1.159 221 N HN 0.213 nan 8.380 nan 0.000 0.514 222 Y N 2.801 123.043 120.300 -0.096 0.000 2.404 222 Y HA 0.162 4.678 4.550 -0.057 0.000 0.344 222 Y C 0.534 176.271 175.900 -0.271 0.000 0.970 222 Y CA -1.128 56.774 58.100 -0.329 0.000 1.180 222 Y CB 0.593 38.875 38.460 -0.296 0.000 1.138 222 Y HN 0.002 nan 8.280 nan 0.000 0.510 223 D N 3.998 123.893 120.400 -0.842 0.000 2.340 223 D HA 0.113 4.719 4.640 -0.058 0.000 0.217 223 D C -0.582 175.633 176.300 -0.141 0.000 1.081 223 D CA 0.036 53.578 54.000 -0.764 0.000 0.842 223 D CB -0.033 40.344 40.800 -0.706 0.000 0.934 223 D HN 0.635 nan 8.370 nan 0.000 0.511 224 K N -2.631 117.708 120.400 -0.102 0.000 2.736 224 K HA 0.481 4.767 4.320 -0.058 0.000 0.290 224 K C -1.740 174.835 176.600 -0.041 0.000 1.033 224 K CA -0.843 55.458 56.287 0.022 0.000 0.852 224 K CB 0.624 33.150 32.500 0.043 0.000 1.494 224 K HN -0.183 nan 8.250 nan 0.000 0.378 225 S N 1.093 116.793 115.700 0.000 0.000 2.561 225 S HA 0.654 5.090 4.470 -0.058 0.000 0.303 225 S C -0.555 174.033 174.600 -0.019 0.000 1.110 225 S CA -0.845 57.345 58.200 -0.017 0.000 1.034 225 S CB 0.539 63.752 63.200 0.023 0.000 1.010 225 S HN 0.564 nan 8.310 nan 0.000 0.482 226 I N -0.542 119.994 120.570 -0.056 0.000 2.892 226 I HA 0.795 4.931 4.170 -0.058 0.000 0.306 226 I C -1.221 174.937 176.117 0.069 0.000 1.078 226 I CA -1.283 60.015 61.300 -0.004 0.000 1.032 226 I CB 1.858 39.773 38.000 -0.142 0.000 1.229 226 I HN 0.242 nan 8.210 nan 0.000 0.435 227 V N 2.763 122.784 119.914 0.179 0.000 2.333 227 V HA 0.367 4.452 4.120 -0.058 0.000 0.274 227 V C -0.926 175.306 176.094 0.230 0.000 1.028 227 V CA 0.082 62.502 62.300 0.201 0.000 0.851 227 V CB 0.782 32.738 31.823 0.222 0.000 1.000 227 V HN 0.746 nan 8.190 nan 0.000 0.456 228 D N 2.973 123.460 120.400 0.146 0.000 2.421 228 D HA 0.241 4.846 4.640 -0.058 0.000 0.254 228 D C 1.103 177.446 176.300 0.070 0.000 1.238 228 D CA -0.100 53.969 54.000 0.114 0.000 0.919 228 D CB 1.938 42.784 40.800 0.076 0.000 1.152 228 D HN 0.457 nan 8.370 nan 0.000 0.552 229 S N 1.462 117.189 115.700 0.045 0.000 2.507 229 S HA -0.009 4.426 4.470 -0.058 0.000 0.235 229 S C 1.807 176.410 174.600 0.004 0.000 0.988 229 S CA 0.623 58.826 58.200 0.006 0.000 0.944 229 S CB 0.025 63.188 63.200 -0.062 0.000 0.762 229 S HN 0.417 nan 8.310 nan 0.000 0.526 230 G N 0.264 109.052 108.800 -0.020 0.000 2.985 230 G HA2 0.280 4.205 3.960 -0.058 0.000 0.209 230 G HA3 0.280 4.205 3.960 -0.058 0.000 0.209 230 G C 0.086 174.965 174.900 -0.035 0.000 1.165 230 G CA 0.035 45.097 45.100 -0.063 0.000 0.776 230 G HN 0.481 nan 8.290 nan 0.000 0.541 231 T N 0.006 114.563 114.554 0.006 0.000 2.792 231 T HA 0.366 4.681 4.350 -0.058 0.000 0.280 231 T C 1.208 175.931 174.700 0.038 0.000 0.990 231 T CA -0.382 61.727 62.100 0.014 0.000 0.960 231 T CB 1.999 70.871 68.868 0.008 0.000 0.939 231 T HN -0.052 nan 8.240 nan 0.000 0.439 232 T N 3.442 118.021 114.554 0.043 0.000 2.668 232 T HA -0.036 4.279 4.350 -0.058 0.000 0.262 232 T C 1.157 175.885 174.700 0.046 0.000 1.045 232 T CA 1.134 63.270 62.100 0.060 0.000 1.152 232 T CB -0.127 68.772 68.868 0.051 0.000 0.864 232 T HN 0.436 nan 8.240 nan 0.000 0.419 233 N N 1.127 119.837 118.700 0.016 0.000 2.381 233 N HA 0.350 5.055 4.740 -0.058 0.000 0.254 233 N C -0.661 174.840 175.510 -0.015 0.000 1.264 233 N CA -0.606 52.438 53.050 -0.011 0.000 0.942 233 N CB 0.178 38.639 38.487 -0.043 0.000 1.190 233 N HN 0.125 nan 8.380 nan 0.000 0.495 234 L N 0.627 121.827 121.223 -0.038 0.000 2.265 234 L HA 0.363 4.668 4.340 -0.058 0.000 0.288 234 L C -0.340 176.503 176.870 -0.044 0.000 1.058 234 L CA -0.025 54.794 54.840 -0.035 0.000 0.809 234 L CB 0.138 42.168 42.059 -0.049 0.000 1.179 234 L HN 0.351 nan 8.230 nan 0.000 0.429 235 R N 5.789 126.267 120.500 -0.037 0.000 2.393 235 R HA 0.711 5.016 4.340 -0.058 0.000 0.310 235 R C -1.261 175.028 176.300 -0.017 0.000 0.968 235 R CA -0.685 55.387 56.100 -0.046 0.000 0.867 235 R CB 1.456 31.715 30.300 -0.068 0.000 1.124 235 R HN 0.642 nan 8.270 nan 0.000 0.450 236 L N 3.850 125.089 121.223 0.026 0.000 2.362 236 L HA 0.531 4.836 4.340 -0.058 0.000 0.271 236 L C -2.329 174.590 176.870 0.082 0.000 1.002 236 L CA -2.711 52.179 54.840 0.083 0.000 0.818 236 L CB 2.260 44.427 42.059 0.180 0.000 1.298 236 L HN 0.287 nan 8.230 nan 0.000 0.420 237 P HA -0.015 nan 4.420 nan 0.000 0.267 237 P C 0.302 177.692 177.300 0.151 0.000 1.200 237 P CA -0.117 63.039 63.100 0.095 0.000 0.772 237 P CB 0.685 32.475 31.700 0.150 0.000 0.855 238 K N 3.649 124.124 120.400 0.126 0.000 2.049 238 K HA -0.316 3.970 4.320 -0.058 0.000 0.219 238 K C 1.782 178.498 176.600 0.195 0.000 1.056 238 K CA 2.305 58.686 56.287 0.156 0.000 0.946 238 K CB -0.252 32.315 32.500 0.111 0.000 0.723 238 K HN 0.254 nan 8.250 nan 0.000 0.453 239 K N 0.021 120.503 120.400 0.136 0.000 2.097 239 K HA -0.114 4.172 4.320 -0.058 0.000 0.206 239 K C 1.901 178.567 176.600 0.110 0.000 1.049 239 K CA 1.516 57.860 56.287 0.095 0.000 0.933 239 K CB 0.100 32.622 32.500 0.037 0.000 0.717 239 K HN 0.098 nan 8.250 nan 0.000 0.442 240 V N 0.907 120.912 119.914 0.151 0.000 2.453 240 V HA -0.190 3.895 4.120 -0.058 0.000 0.247 240 V C 1.971 178.156 176.094 0.151 0.000 1.048 240 V CA 1.545 63.947 62.300 0.170 0.000 1.049 240 V CB -0.605 31.355 31.823 0.230 0.000 0.672 240 V HN 0.315 nan 8.190 nan 0.000 0.457 241 F N 1.691 121.673 119.950 0.054 0.000 2.095 241 F HA -0.198 4.294 4.527 -0.058 0.000 0.298 241 F C 2.356 178.187 175.800 0.052 0.000 1.104 241 F CA 2.149 60.178 58.000 0.049 0.000 1.232 241 F CB -0.277 38.753 39.000 0.050 0.000 0.987 241 F HN 0.228 nan 8.300 nan 0.000 0.475 242 E N 0.302 120.513 120.200 0.018 0.000 2.077 242 E HA -0.211 4.105 4.350 -0.058 0.000 0.193 242 E C 2.382 178.898 176.600 -0.140 0.000 0.989 242 E CA 1.150 57.495 56.400 -0.092 0.000 0.800 242 E CB -0.511 29.212 29.700 0.037 0.000 0.746 242 E HN 0.511 nan 8.360 nan 0.000 0.452 243 A N 1.498 124.278 122.820 -0.066 0.000 1.898 243 A HA -0.067 4.218 4.320 -0.058 0.000 0.216 243 A C 2.389 179.916 177.584 -0.095 0.000 1.181 243 A CA 1.584 53.586 52.037 -0.058 0.000 0.620 243 A CB -0.603 18.398 19.000 0.002 0.000 0.819 243 A HN 0.287 nan 8.150 nan 0.000 0.442 244 A N -0.477 122.275 122.820 -0.113 0.000 1.858 244 A HA -0.007 4.279 4.320 -0.058 0.000 0.216 244 A C 2.224 179.706 177.584 -0.170 0.000 1.190 244 A CA 1.788 53.753 52.037 -0.120 0.000 0.617 244 A CB -1.048 17.890 19.000 -0.105 0.000 0.827 244 A HN 0.394 nan 8.150 nan 0.000 0.443 245 V N 0.435 120.160 119.914 -0.315 0.000 2.332 245 V HA -0.308 3.777 4.120 -0.058 0.000 0.248 245 V C 2.561 178.416 176.094 -0.399 0.000 1.055 245 V CA 2.496 64.572 62.300 -0.373 0.000 1.038 245 V CB -0.715 30.772 31.823 -0.560 0.000 0.651 245 V HN 0.707 nan 8.190 nan 0.000 0.450 246 K N -0.099 120.119 120.400 -0.303 0.000 2.032 246 K HA -0.229 4.057 4.320 -0.058 0.000 0.209 246 K C 2.484 178.969 176.600 -0.191 0.000 1.048 246 K CA 1.928 58.067 56.287 -0.246 0.000 0.927 246 K CB -0.350 32.055 32.500 -0.160 0.000 0.712 246 K HN 0.404 nan 8.250 nan 0.000 0.441 247 S N 0.289 115.909 115.700 -0.134 0.000 2.383 247 S HA -0.047 4.389 4.470 -0.058 0.000 0.227 247 S C 1.867 176.435 174.600 -0.053 0.000 1.026 247 S CA 0.971 59.126 58.200 -0.075 0.000 0.981 247 S CB -0.208 62.966 63.200 -0.043 0.000 0.818 247 S HN 0.355 nan 8.310 nan 0.000 0.472 248 I N 0.755 121.289 120.570 -0.061 0.000 2.439 248 I HA -0.109 4.026 4.170 -0.058 0.000 0.251 248 I C 2.530 178.640 176.117 -0.011 0.000 1.139 248 I CA 0.955 62.289 61.300 0.056 0.000 1.438 248 I CB -0.219 37.898 38.000 0.196 0.000 1.085 248 I HN 0.253 nan 8.210 nan 0.000 0.427 249 K N 1.021 121.233 120.400 -0.313 0.000 2.025 249 K HA -0.104 4.181 4.320 -0.058 0.000 0.207 249 K C 2.319 178.864 176.600 -0.093 0.000 1.049 249 K CA 1.456 57.519 56.287 -0.372 0.000 0.933 249 K CB -0.210 31.903 32.500 -0.645 0.000 0.714 249 K HN 0.265 nan 8.250 nan 0.000 0.438 250 A N 1.466 124.227 122.820 -0.099 0.000 1.902 250 A HA -0.144 4.141 4.320 -0.058 0.000 0.217 250 A C 2.348 179.927 177.584 -0.008 0.000 1.181 250 A CA 1.937 53.947 52.037 -0.044 0.000 0.623 250 A CB -0.734 18.237 19.000 -0.048 0.000 0.818 250 A HN 0.351 nan 8.150 nan 0.000 0.443 251 A N 0.025 122.849 122.820 0.007 0.000 1.972 251 A HA -0.034 4.251 4.320 -0.058 0.000 0.219 251 A C 2.124 179.707 177.584 -0.001 0.000 1.169 251 A CA 2.052 54.104 52.037 0.025 0.000 0.635 251 A CB -0.644 18.397 19.000 0.067 0.000 0.810 251 A HN 1.084 nan 8.150 nan 0.000 0.446 252 S N -0.380 115.317 115.700 -0.006 0.000 2.574 252 S HA 0.131 4.567 4.470 -0.058 0.000 0.242 252 S C 1.264 175.917 174.600 0.088 0.000 0.982 252 S CA 0.559 58.732 58.200 -0.045 0.000 0.977 252 S CB -0.357 62.704 63.200 -0.231 0.000 0.814 252 S HN 0.750 nan 8.310 nan 0.000 0.464 253 S N 1.871 117.605 115.700 0.057 0.000 2.465 253 S HA -0.175 4.260 4.470 -0.058 0.000 0.241 253 S C 1.783 176.405 174.600 0.038 0.000 1.000 253 S CA 1.443 59.677 58.200 0.058 0.000 0.964 253 S CB -1.576 61.635 63.200 0.018 0.000 0.763 253 S HN 0.775 nan 8.310 nan 0.000 0.512 254 T N -1.156 113.410 114.554 0.019 0.000 3.163 254 T HA 0.213 4.528 4.350 -0.058 0.000 0.260 254 T C 0.236 174.925 174.700 -0.018 0.000 1.156 254 T CA 0.180 62.278 62.100 -0.004 0.000 1.072 254 T CB -0.356 68.503 68.868 -0.014 0.000 0.937 254 T HN 0.584 nan 8.240 nan 0.000 0.528 255 E N 0.334 120.530 120.200 -0.007 0.000 2.321 255 E HA 0.393 4.708 4.350 -0.058 0.000 0.278 255 E C -1.201 175.258 176.600 -0.235 0.000 0.902 255 E CA -0.824 55.487 56.400 -0.148 0.000 0.758 255 E CB 2.350 31.952 29.700 -0.162 0.000 1.213 255 E HN 0.167 nan 8.360 nan 0.000 0.426 256 K N 2.994 123.182 120.400 -0.354 0.000 2.130 256 K HA 0.514 4.799 4.320 -0.058 0.000 0.268 256 K C -1.387 174.901 176.600 -0.520 0.000 0.983 256 K CA -0.325 55.839 56.287 -0.206 0.000 0.893 256 K CB 0.633 33.087 32.500 -0.077 0.000 1.066 256 K HN 0.261 nan 8.250 nan 0.000 0.450 257 F N 3.096 123.131 119.950 0.143 0.000 2.551 257 F HA 0.393 4.885 4.527 -0.058 0.000 0.316 257 F C -2.009 173.863 175.800 0.120 0.000 1.089 257 F CA -2.489 55.488 58.000 -0.038 0.000 0.915 257 F CB 1.412 40.174 39.000 -0.398 0.000 1.186 257 F HN 0.470 nan 8.300 nan 0.000 0.456 258 P HA 0.088 nan 4.420 nan 0.000 0.268 258 P C -0.072 177.419 177.300 0.318 0.000 1.208 258 P CA 0.115 63.336 63.100 0.201 0.000 0.777 258 P CB 0.756 32.527 31.700 0.117 0.000 0.875 259 D N 1.374 121.954 120.400 0.299 0.000 2.182 259 D HA -0.117 4.489 4.640 -0.058 0.000 0.201 259 D C 2.165 178.641 176.300 0.293 0.000 0.986 259 D CA 1.776 55.985 54.000 0.347 0.000 0.847 259 D CB -0.699 40.242 40.800 0.234 0.000 0.942 259 D HN 0.547 nan 8.370 nan 0.000 0.467 260 G N -0.287 108.640 108.800 0.212 0.000 2.462 260 G HA2 -0.280 3.645 3.960 -0.058 0.000 0.220 260 G HA3 -0.280 3.645 3.960 -0.058 0.000 0.220 260 G C 1.355 176.356 174.900 0.168 0.000 1.121 260 G CA 0.337 45.539 45.100 0.170 0.000 0.758 260 G HN 0.265 nan 8.290 nan 0.000 0.559 261 F N 0.444 120.385 119.950 -0.015 0.000 2.060 261 F HA 0.030 4.522 4.527 -0.058 0.000 0.295 261 F C 2.217 177.902 175.800 -0.192 0.000 1.120 261 F CA 1.060 58.950 58.000 -0.183 0.000 1.205 261 F CB -0.443 38.305 39.000 -0.420 0.000 0.986 261 F HN 0.211 nan 8.300 nan 0.000 0.470 262 W N 0.572 121.818 121.300 -0.090 0.000 2.538 262 W HA -0.025 4.601 4.660 -0.058 0.000 0.254 262 W C 1.739 178.346 176.519 0.146 0.000 1.249 262 W CA 0.351 57.556 57.345 -0.232 0.000 1.253 262 W CB -0.466 28.942 29.460 -0.088 0.000 1.130 262 W HN 0.046 nan 8.180 nan 0.000 0.618 263 L N 0.082 121.481 121.223 0.293 0.000 2.592 263 L HA 0.293 4.598 4.340 -0.058 0.000 0.227 263 L C 1.832 178.814 176.870 0.187 0.000 1.127 263 L CA 0.613 55.617 54.840 0.273 0.000 0.884 263 L CB -0.658 41.522 42.059 0.201 0.000 1.065 263 L HN 0.200 nan 8.230 nan 0.000 0.457 264 G N 0.493 109.378 108.800 0.142 0.000 2.147 264 G HA2 -0.276 3.649 3.960 -0.058 0.000 0.244 264 G HA3 -0.276 3.649 3.960 -0.058 0.000 0.244 264 G C 0.604 175.545 174.900 0.068 0.000 1.005 264 G CA 0.677 45.829 45.100 0.087 0.000 0.713 264 G HN 0.490 nan 8.290 nan 0.000 0.515 265 E N -0.679 119.568 120.200 0.079 0.000 2.134 265 E HA 0.119 4.434 4.350 -0.058 0.000 0.194 265 E C 1.251 177.902 176.600 0.085 0.000 0.937 265 E CA 0.001 56.447 56.400 0.078 0.000 0.874 265 E CB 0.167 29.916 29.700 0.082 0.000 0.853 265 E HN 0.612 nan 8.360 nan 0.000 0.471 266 Q N 1.444 121.310 119.800 0.110 0.000 2.306 266 Q HA 0.344 4.649 4.340 -0.058 0.000 0.241 266 Q C -0.334 175.773 176.000 0.177 0.000 0.948 266 Q CA -0.271 55.606 55.803 0.123 0.000 0.886 266 Q CB 1.138 29.954 28.738 0.131 0.000 1.227 266 Q HN 0.171 nan 8.270 nan 0.000 0.457 267 L N -1.143 120.155 121.223 0.125 0.000 2.331 267 L HA 0.832 5.137 4.340 -0.058 0.000 0.275 267 L C -0.555 176.336 176.870 0.034 0.000 1.022 267 L CA -1.100 53.822 54.840 0.136 0.000 0.812 267 L CB 1.271 43.372 42.059 0.070 0.000 1.257 267 L HN 0.311 nan 8.230 nan 0.000 0.435 268 V N 2.017 121.919 119.914 -0.020 0.000 2.581 268 V HA 0.641 4.726 4.120 -0.058 0.000 0.303 268 V C -0.462 175.419 176.094 -0.356 0.000 1.041 268 V CA -0.208 61.891 62.300 -0.336 0.000 0.907 268 V CB 1.607 33.033 31.823 -0.661 0.000 0.994 268 V HN 1.053 nan 8.190 nan 0.000 0.442 269 c N 5.751 124.047 118.600 -0.507 0.000 2.614 269 c HA 0.765 5.301 4.570 -0.058 0.000 0.320 269 c C -0.924 172.880 174.090 -0.477 0.000 1.200 269 c CA -0.963 55.175 56.329 -0.319 0.000 1.700 269 c CB 1.541 43.949 42.510 -0.170 0.000 2.275 269 c HN 0.923 nan 8.230 nan 0.000 0.492 270 W N 0.704 122.031 121.300 0.044 0.000 3.083 270 W HA 0.409 5.034 4.660 -0.058 0.000 0.333 270 W C -0.355 176.174 176.519 0.017 0.000 1.217 270 W CA -0.465 56.892 57.345 0.020 0.000 1.170 270 W CB 1.297 30.763 29.460 0.010 0.000 1.437 270 W HN 0.731 nan 8.180 nan 0.000 0.557 271 Q N 1.545 121.495 119.800 0.251 0.000 2.395 271 Q HA 0.371 4.676 4.340 -0.058 0.000 0.271 271 Q C 0.411 176.496 176.000 0.141 0.000 1.026 271 Q CA 0.115 56.004 55.803 0.142 0.000 0.900 271 Q CB 0.993 29.793 28.738 0.103 0.000 1.266 271 Q HN 0.445 nan 8.270 nan 0.000 0.430 272 A N 3.037 125.918 122.820 0.102 0.000 2.563 272 A HA 0.298 4.583 4.320 -0.058 0.000 0.256 272 A C 1.148 178.789 177.584 0.095 0.000 1.056 272 A CA 0.813 52.909 52.037 0.097 0.000 0.775 272 A CB -1.210 17.831 19.000 0.068 0.000 0.973 272 A HN 1.380 nan 8.150 nan 0.000 0.516 273 G N 1.993 110.862 108.800 0.116 0.000 2.143 273 G HA2 -0.243 3.683 3.960 -0.058 0.000 0.249 273 G HA3 -0.243 3.683 3.960 -0.058 0.000 0.249 273 G C 0.761 175.695 174.900 0.056 0.000 0.981 273 G CA 1.247 46.408 45.100 0.102 0.000 0.665 273 G HN 2.115 nan 8.290 nan 0.000 0.528 274 T N -2.404 112.167 114.554 0.028 0.000 3.054 274 T HA 0.365 4.680 4.350 -0.058 0.000 0.255 274 T C 0.963 175.506 174.700 -0.262 0.000 1.035 274 T CA 0.911 62.984 62.100 -0.045 0.000 0.941 274 T CB 0.307 69.192 68.868 0.028 0.000 1.026 274 T HN 0.425 nan 8.240 nan 0.000 0.533 275 T N 5.987 120.315 114.554 -0.376 0.000 2.800 275 T HA 0.132 4.447 4.350 -0.058 0.000 0.283 275 T C -2.153 171.929 174.700 -1.030 0.000 0.999 275 T CA -0.457 61.041 62.100 -1.003 0.000 1.176 275 T CB 0.540 68.649 68.868 -1.265 0.000 0.973 275 T HN 0.274 nan 8.240 nan 0.000 0.519 276 P HA 0.116 nan 4.420 nan 0.000 0.225 276 P C 0.202 177.353 177.300 -0.249 0.000 1.813 276 P CA -0.371 62.414 63.100 -0.525 0.000 1.013 276 P CB -0.282 31.146 31.700 -0.452 0.000 1.961 277 W N 2.123 123.389 121.300 -0.057 0.000 2.350 277 W HA -0.244 4.381 4.660 -0.058 0.000 0.289 277 W C 2.156 178.808 176.519 0.220 0.000 1.215 277 W CA 1.295 58.678 57.345 0.065 0.000 1.236 277 W CB -1.225 28.240 29.460 0.007 0.000 1.130 277 W HN 0.323 nan 8.180 nan 0.000 0.541 278 N N 1.640 120.612 118.700 0.453 0.000 2.289 278 N HA -0.193 4.512 4.740 -0.058 0.000 0.184 278 N C 1.627 177.287 175.510 0.250 0.000 1.016 278 N CA 1.691 55.021 53.050 0.467 0.000 0.872 278 N CB -0.965 37.628 38.487 0.177 0.000 0.973 278 N HN 0.362 nan 8.380 nan 0.000 0.433 279 I N -3.531 117.093 120.570 0.088 0.000 3.111 279 I HA 0.165 4.301 4.170 -0.058 0.000 0.272 279 I C -0.514 175.500 176.117 -0.172 0.000 1.268 279 I CA 0.053 61.302 61.300 -0.085 0.000 1.467 279 I CB -0.257 37.605 38.000 -0.230 0.000 1.087 279 I HN -0.119 nan 8.210 nan 0.000 0.467 280 F N 3.859 123.933 119.950 0.207 0.000 2.420 280 F HA 0.569 5.062 4.527 -0.057 0.000 0.342 280 F C -2.051 173.913 175.800 0.273 0.000 1.113 280 F CA -2.836 55.327 58.000 0.271 0.000 1.059 280 F CB 0.811 39.975 39.000 0.273 0.000 1.128 280 F HN -0.131 nan 8.300 nan 0.000 0.475 281 P HA 0.236 nan 4.420 nan 0.000 0.276 281 P C -0.926 176.581 177.300 0.346 0.000 1.252 281 P CA -0.316 62.975 63.100 0.317 0.000 0.802 281 P CB 1.638 33.476 31.700 0.230 0.000 1.035 282 V N -0.706 119.335 119.914 0.212 0.000 2.539 282 V HA 0.513 4.598 4.120 -0.058 0.000 0.292 282 V C 0.140 176.313 176.094 0.131 0.000 1.045 282 V CA -0.725 61.679 62.300 0.173 0.000 0.945 282 V CB 0.593 32.459 31.823 0.072 0.000 0.993 282 V HN 0.283 nan 8.190 nan 0.000 0.464 283 I N 3.406 124.049 120.570 0.121 0.000 2.354 283 I HA 0.435 4.570 4.170 -0.058 0.000 0.292 283 I C 0.216 176.313 176.117 -0.035 0.000 0.989 283 I CA -0.057 61.257 61.300 0.024 0.000 1.188 283 I CB 1.799 39.788 38.000 -0.019 0.000 1.342 283 I HN 0.673 nan 8.210 nan 0.000 0.457 284 S N 7.214 122.866 115.700 -0.080 0.000 2.433 284 S HA 0.601 5.036 4.470 -0.058 0.000 0.310 284 S C -0.381 174.085 174.600 -0.223 0.000 1.097 284 S CA -0.577 57.508 58.200 -0.191 0.000 1.103 284 S CB 0.921 64.004 63.200 -0.194 0.000 0.992 284 S HN 0.351 nan 8.310 nan 0.000 0.469 285 L N 4.081 125.094 121.223 -0.351 0.000 2.298 285 L HA 0.488 4.793 4.340 -0.058 0.000 0.284 285 L C -1.269 175.304 176.870 -0.494 0.000 1.013 285 L CA -0.773 53.861 54.840 -0.343 0.000 0.824 285 L CB 0.692 42.543 42.059 -0.348 0.000 1.221 285 L HN 0.590 nan 8.230 nan 0.000 0.418 286 Y N 3.954 123.971 120.300 -0.473 0.000 2.327 286 Y HA 0.489 5.004 4.550 -0.058 0.000 0.336 286 Y C 0.076 175.662 175.900 -0.523 0.000 1.035 286 Y CA -0.366 57.415 58.100 -0.532 0.000 1.165 286 Y CB 1.117 39.306 38.460 -0.453 0.000 1.181 286 Y HN 0.366 nan 8.280 nan 0.000 0.494 287 L N 4.361 125.197 121.223 -0.646 0.000 2.329 287 L HA 0.464 4.769 4.340 -0.058 0.000 0.279 287 L C 0.049 176.666 176.870 -0.423 0.000 1.014 287 L CA -0.948 53.531 54.840 -0.602 0.000 0.814 287 L CB 1.655 43.153 42.059 -0.934 0.000 1.257 287 L HN 0.618 nan 8.230 nan 0.000 0.424 288 M N 1.921 121.425 119.600 -0.160 0.000 2.260 288 M HA 0.163 4.608 4.480 -0.058 0.000 0.348 288 M C 0.574 176.925 176.300 0.085 0.000 1.342 288 M CA 0.303 55.596 55.300 -0.013 0.000 1.040 288 M CB 0.585 33.205 32.600 0.033 0.000 1.810 288 M HN 0.731 nan 8.290 nan 0.000 0.453 289 G N 3.010 111.918 108.800 0.180 0.000 2.547 289 G HA2 0.170 4.095 3.960 -0.058 0.000 0.291 289 G HA3 0.170 4.095 3.960 -0.058 0.000 0.291 289 G C 0.377 175.420 174.900 0.239 0.000 1.211 289 G CA -0.488 44.806 45.100 0.324 0.000 0.950 289 G HN 0.822 nan 8.290 nan 0.000 0.504 290 E N -1.366 118.980 120.200 0.244 0.000 2.209 290 E HA -0.086 4.229 4.350 -0.058 0.000 0.196 290 E C 0.803 177.479 176.600 0.127 0.000 0.993 290 E CA 0.775 57.270 56.400 0.159 0.000 0.819 290 E CB -0.172 29.602 29.700 0.123 0.000 0.745 290 E HN 0.133 nan 8.360 nan 0.000 0.477 291 V N 0.732 120.734 119.914 0.147 0.000 2.789 291 V HA 0.087 4.173 4.120 -0.058 0.000 0.311 291 V C 1.192 177.368 176.094 0.138 0.000 1.073 291 V CA -0.167 62.204 62.300 0.118 0.000 0.921 291 V CB 1.822 33.708 31.823 0.104 0.000 1.009 291 V HN 0.092 nan 8.190 nan 0.000 0.426 292 T N -0.827 113.791 114.554 0.108 0.000 3.077 292 T HA -0.113 4.202 4.350 -0.058 0.000 0.269 292 T C 0.964 175.736 174.700 0.120 0.000 1.146 292 T CA 1.370 63.533 62.100 0.106 0.000 1.091 292 T CB -0.459 68.453 68.868 0.074 0.000 0.892 292 T HN 0.771 nan 8.240 nan 0.000 0.533 293 N N 0.440 119.216 118.700 0.125 0.000 2.203 293 N HA 0.041 4.747 4.740 -0.058 0.000 0.207 293 N C 0.755 176.369 175.510 0.173 0.000 1.130 293 N CA -0.227 52.898 53.050 0.125 0.000 0.861 293 N CB 0.103 38.645 38.487 0.092 0.000 1.005 293 N HN 0.490 nan 8.380 nan 0.000 0.507 294 Q N 0.178 120.115 119.800 0.228 0.000 2.129 294 Q HA 0.308 4.613 4.340 -0.058 0.000 0.274 294 Q C -0.539 175.735 176.000 0.457 0.000 0.854 294 Q CA -0.255 55.760 55.803 0.353 0.000 1.123 294 Q CB 0.974 29.905 28.738 0.322 0.000 1.226 294 Q HN 0.134 nan 8.270 nan 0.000 0.454 295 S N 0.797 116.703 115.700 0.342 0.000 2.626 295 S HA 0.563 4.999 4.470 -0.058 0.000 0.257 295 S C -0.235 174.575 174.600 0.350 0.000 1.288 295 S CA -0.195 58.187 58.200 0.304 0.000 0.980 295 S CB 0.366 63.663 63.200 0.162 0.000 0.975 295 S HN 0.375 nan 8.310 nan 0.000 0.577 296 F N -1.417 118.520 119.950 -0.023 0.000 2.741 296 F HA 0.743 5.235 4.527 -0.058 0.000 0.313 296 F C -0.845 174.673 175.800 -0.469 0.000 1.153 296 F CA -1.473 56.361 58.000 -0.278 0.000 0.931 296 F CB 1.175 39.795 39.000 -0.633 0.000 1.335 296 F HN 0.583 nan 8.300 nan 0.000 0.460 297 R N 2.025 122.183 120.500 -0.569 0.000 2.854 297 R HA 0.889 5.194 4.340 -0.058 0.000 0.271 297 R C -1.497 174.473 176.300 -0.550 0.000 0.994 297 R CA -0.962 54.578 56.100 -0.933 0.000 0.945 297 R CB 2.686 31.972 30.300 -1.690 0.000 1.194 297 R HN 0.995 nan 8.270 nan 0.000 0.476 298 I N -0.935 119.278 120.570 -0.595 0.000 2.509 298 I HA 0.490 4.625 4.170 -0.058 0.000 0.293 298 I C -1.035 174.914 176.117 -0.279 0.000 1.020 298 I CA -0.837 60.177 61.300 -0.477 0.000 1.088 298 I CB 2.578 40.039 38.000 -0.899 0.000 1.267 298 I HN 0.496 nan 8.210 nan 0.000 0.430 299 T N 6.849 121.394 114.554 -0.015 0.000 2.771 299 T HA 0.550 4.865 4.350 -0.058 0.000 0.281 299 T C -0.074 174.728 174.700 0.168 0.000 0.982 299 T CA -0.356 61.758 62.100 0.024 0.000 0.978 299 T CB 1.223 70.090 68.868 -0.001 0.000 0.930 299 T HN 0.331 nan 8.240 nan 0.000 0.447 300 I N 4.655 125.296 120.570 0.119 0.000 2.330 300 I HA 0.366 4.501 4.170 -0.058 0.000 0.289 300 I C 0.207 176.414 176.117 0.150 0.000 1.001 300 I CA -0.747 60.651 61.300 0.163 0.000 1.193 300 I CB 0.711 38.825 38.000 0.189 0.000 1.345 300 I HN 0.477 nan 8.210 nan 0.000 0.461 301 L N 7.885 129.119 121.223 0.019 0.000 2.421 301 L HA 0.361 4.667 4.340 -0.058 0.000 0.263 301 L C -0.944 175.760 176.870 -0.277 0.000 1.122 301 L CA -1.472 53.314 54.840 -0.090 0.000 0.804 301 L CB 0.698 42.623 42.059 -0.223 0.000 1.150 301 L HN 0.318 nan 8.230 nan 0.000 0.457 302 P HA -0.178 nan 4.420 nan 0.000 0.219 302 P C 0.869 177.804 177.300 -0.608 0.000 1.146 302 P CA 1.167 63.728 63.100 -0.899 0.000 0.808 302 P CB 0.267 31.841 31.700 -0.209 0.000 0.779 303 Q N -0.457 118.970 119.800 -0.622 0.000 2.439 303 Q HA -0.122 4.184 4.340 -0.058 0.000 0.211 303 Q C 2.307 178.118 176.000 -0.315 0.000 0.978 303 Q CA 1.335 56.727 55.803 -0.686 0.000 0.897 303 Q CB -0.488 27.746 28.738 -0.840 0.000 0.956 303 Q HN 0.477 nan 8.270 nan 0.000 0.483 304 Q N -1.467 118.165 119.800 -0.281 0.000 2.274 304 Q HA -0.023 4.282 4.340 -0.058 0.000 0.198 304 Q C 1.108 177.096 176.000 -0.021 0.000 0.955 304 Q CA 0.696 56.433 55.803 -0.109 0.000 0.859 304 Q CB 0.139 28.852 28.738 -0.042 0.000 0.956 304 Q HN 0.658 nan 8.270 nan 0.000 0.516 305 Y N -0.824 119.475 120.300 -0.002 0.000 2.502 305 Y HA 0.322 4.837 4.550 -0.058 0.000 0.295 305 Y C 0.077 175.976 175.900 -0.002 0.000 1.193 305 Y CA 0.031 58.113 58.100 -0.031 0.000 1.295 305 Y CB -0.154 38.267 38.460 -0.064 0.000 1.059 305 Y HN -0.124 nan 8.280 nan 0.000 0.514 306 L N 3.030 124.232 121.223 -0.034 0.000 2.335 306 L HA 0.394 4.699 4.340 -0.058 0.000 0.268 306 L C 0.053 177.079 176.870 0.259 0.000 1.037 306 L CA -0.579 54.324 54.840 0.105 0.000 0.895 306 L CB 0.835 42.842 42.059 -0.086 0.000 1.266 306 L HN 0.119 nan 8.230 nan 0.000 0.439 307 R N 5.421 126.059 120.500 0.231 0.000 2.370 307 R HA 0.242 4.547 4.340 -0.058 0.000 0.309 307 R C -2.246 174.207 176.300 0.254 0.000 1.059 307 R CA -1.211 55.016 56.100 0.211 0.000 0.981 307 R CB 0.793 31.166 30.300 0.122 0.000 0.972 307 R HN 0.196 nan 8.270 nan 0.000 0.437 308 P HA 0.013 nan 4.420 nan 0.000 0.271 308 P C -0.767 176.506 177.300 -0.045 0.000 1.216 308 P CA -0.124 62.958 63.100 -0.030 0.000 0.771 308 P CB 1.266 32.946 31.700 -0.032 0.000 0.864 309 V N -0.060 119.792 119.914 -0.103 0.000 3.074 309 V HA 0.480 4.565 4.120 -0.058 0.000 0.314 309 V C 0.071 176.120 176.094 -0.075 0.000 1.117 309 V CA -1.281 60.986 62.300 -0.055 0.000 1.014 309 V CB 1.668 33.482 31.823 -0.014 0.000 1.057 309 V HN 0.308 nan 8.190 nan 0.000 0.438 310 E N 1.989 122.160 120.200 -0.047 0.000 2.558 310 E HA 0.011 4.326 4.350 -0.058 0.000 0.255 310 E C -0.359 176.213 176.600 -0.047 0.000 0.968 310 E CA 0.419 56.792 56.400 -0.044 0.000 0.939 310 E CB 0.379 30.060 29.700 -0.032 0.000 0.921 310 E HN 0.829 nan 8.360 nan 0.000 0.477 311 D N 2.909 123.280 120.400 -0.049 0.000 2.348 311 D HA 0.019 4.624 4.640 -0.058 0.000 0.253 311 D C 0.715 176.996 176.300 -0.032 0.000 1.161 311 D CA -0.214 53.759 54.000 -0.046 0.000 0.876 311 D CB 1.234 42.008 40.800 -0.042 0.000 1.160 311 D HN 0.039 nan 8.370 nan 0.000 0.459 312 V N 4.479 124.374 119.914 -0.031 0.000 2.500 312 V HA -0.051 4.034 4.120 -0.058 0.000 0.243 312 V C 2.079 178.160 176.094 -0.022 0.000 1.039 312 V CA 1.390 63.676 62.300 -0.023 0.000 1.053 312 V CB -0.620 31.191 31.823 -0.021 0.000 0.695 312 V HN 0.687 nan 8.190 nan 0.000 0.463 313 A N 0.193 122.998 122.820 -0.026 0.000 1.881 313 A HA 0.044 4.329 4.320 -0.058 0.000 0.208 313 A C 1.173 178.746 177.584 -0.018 0.000 1.264 313 A CA 1.836 53.860 52.037 -0.023 0.000 0.629 313 A CB -0.568 18.416 19.000 -0.027 0.000 0.906 313 A HN 0.485 nan 8.150 nan 0.000 0.476 314 T N -0.461 114.083 114.554 -0.017 0.000 2.909 314 T HA 0.443 4.758 4.350 -0.058 0.000 0.299 314 T C -0.497 174.196 174.700 -0.011 0.000 1.073 314 T CA -0.399 61.694 62.100 -0.012 0.000 0.999 314 T CB 1.749 70.612 68.868 -0.008 0.000 1.098 314 T HN 0.193 nan 8.240 nan 0.000 0.477 315 S N 3.084 118.778 115.700 -0.009 0.000 3.355 315 S HA 0.068 4.503 4.470 -0.058 0.000 0.293 315 S C 1.123 175.723 174.600 0.001 0.000 1.197 315 S CA -0.154 58.041 58.200 -0.007 0.000 1.117 315 S CB -0.563 62.633 63.200 -0.006 0.000 1.587 315 S HN 0.806 nan 8.310 nan 0.000 0.536 316 Q N -0.012 119.790 119.800 0.004 0.000 1.480 316 Q HA 0.105 4.410 4.340 -0.058 0.000 0.150 316 Q C -1.392 174.625 176.000 0.027 0.000 0.685 316 Q CA -0.338 55.474 55.803 0.016 0.000 0.680 316 Q CB 0.250 28.996 28.738 0.014 0.000 1.161 316 Q HN 0.410 nan 8.270 nan 0.000 0.352 317 D N 2.023 122.434 120.400 0.018 0.000 2.362 317 D HA 0.319 4.924 4.640 -0.058 0.000 0.247 317 D C -1.084 175.228 176.300 0.019 0.000 1.050 317 D CA -0.305 53.716 54.000 0.035 0.000 0.839 317 D CB 1.813 42.621 40.800 0.013 0.000 1.283 317 D HN 0.075 nan 8.370 nan 0.000 0.477 318 D N 1.482 121.926 120.400 0.075 0.000 2.313 318 D HA 0.212 4.818 4.640 -0.058 0.000 0.239 318 D C -0.174 176.087 176.300 -0.065 0.000 1.142 318 D CA -0.020 53.972 54.000 -0.013 0.000 0.847 318 D CB 1.047 41.948 40.800 0.167 0.000 1.082 318 D HN 0.215 nan 8.370 nan 0.000 0.480 319 c N 2.930 121.347 118.600 -0.305 0.000 2.435 319 c HA 0.623 5.158 4.570 -0.058 0.000 0.333 319 c C -0.453 173.404 174.090 -0.388 0.000 1.202 319 c CA -0.768 55.446 56.329 -0.192 0.000 1.830 319 c CB -0.062 42.381 42.510 -0.111 0.000 2.326 319 c HN 0.522 nan 8.230 nan 0.000 0.507 320 Y N 0.110 120.471 120.300 0.101 0.000 2.581 320 Y HA 0.568 5.083 4.550 -0.058 0.000 0.345 320 Y C 0.093 176.107 175.900 0.191 0.000 1.036 320 Y CA -1.022 57.170 58.100 0.154 0.000 1.042 320 Y CB 1.208 39.791 38.460 0.206 0.000 1.289 320 Y HN 0.382 nan 8.280 nan 0.000 0.471 321 K N 1.138 121.737 120.400 0.331 0.000 2.259 321 K HA 0.338 4.624 4.320 -0.058 0.000 0.249 321 K C -1.452 175.270 176.600 0.203 0.000 0.942 321 K CA -0.931 55.496 56.287 0.234 0.000 0.816 321 K CB 2.198 34.777 32.500 0.133 0.000 1.155 321 K HN 0.580 nan 8.250 nan 0.000 0.428 322 F N 2.122 121.933 119.950 -0.231 0.000 2.462 322 F HA 0.133 4.625 4.527 -0.058 0.000 0.360 322 F C 0.633 176.388 175.800 -0.075 0.000 1.134 322 F CA -0.819 56.982 58.000 -0.332 0.000 1.148 322 F CB 0.156 38.642 39.000 -0.858 0.000 1.147 322 F HN 0.603 nan 8.300 nan 0.000 0.550 323 A N 7.927 130.647 122.820 -0.167 0.000 2.648 323 A HA 0.360 4.645 4.320 -0.058 0.000 0.269 323 A C 0.166 177.570 177.584 -0.300 0.000 1.392 323 A CA -0.061 51.887 52.037 -0.149 0.000 1.019 323 A CB -1.283 17.714 19.000 -0.005 0.000 1.009 323 A HN 0.608 nan 8.150 nan 0.000 0.565 324 I N 0.968 121.158 120.570 -0.634 0.000 2.478 324 I HA 0.317 4.452 4.170 -0.058 0.000 0.287 324 I C -0.193 175.838 176.117 -0.144 0.000 1.042 324 I CA -0.319 60.688 61.300 -0.488 0.000 1.067 324 I CB 2.334 39.846 38.000 -0.814 0.000 1.233 324 I HN 0.306 nan 8.210 nan 0.000 0.431 325 S N 4.374 120.039 115.700 -0.059 0.000 2.667 325 S HA 0.524 4.960 4.470 -0.058 0.000 0.292 325 S C -0.793 173.516 174.600 -0.486 0.000 1.126 325 S CA -0.883 57.200 58.200 -0.195 0.000 0.881 325 S CB 2.101 65.206 63.200 -0.159 0.000 1.132 325 S HN 0.651 nan 8.310 nan 0.000 0.492 326 Q N 0.420 119.623 119.800 -0.995 0.000 2.306 326 Q HA 0.570 4.875 4.340 -0.058 0.000 0.241 326 Q C -0.633 175.170 176.000 -0.329 0.000 0.948 326 Q CA -0.296 55.010 55.803 -0.828 0.000 0.886 326 Q CB 1.021 29.201 28.738 -0.931 0.000 1.227 326 Q HN 0.761 nan 8.270 nan 0.000 0.457 327 S N 0.643 116.231 115.700 -0.186 0.000 2.570 327 S HA 0.423 4.859 4.470 -0.058 0.000 0.286 327 S C -0.300 174.245 174.600 -0.091 0.000 1.099 327 S CA -0.154 57.973 58.200 -0.122 0.000 0.913 327 S CB 1.650 64.787 63.200 -0.104 0.000 1.085 327 S HN 0.728 nan 8.310 nan 0.000 0.480 328 S N 0.720 116.364 115.700 -0.093 0.000 2.603 328 S HA 0.154 4.589 4.470 -0.058 0.000 0.232 328 S C 0.676 175.184 174.600 -0.153 0.000 1.016 328 S CA 0.406 58.552 58.200 -0.090 0.000 0.976 328 S CB -0.087 63.081 63.200 -0.054 0.000 0.921 328 S HN 0.918 nan 8.310 nan 0.000 0.516 329 T N -1.680 112.774 114.554 -0.165 0.000 3.339 329 T HA 0.634 4.949 4.350 -0.058 0.000 0.292 329 T C 0.785 175.335 174.700 -0.250 0.000 1.012 329 T CA 0.044 62.020 62.100 -0.206 0.000 0.937 329 T CB 0.061 68.838 68.868 -0.153 0.000 1.164 329 T HN 1.278 nan 8.240 nan 0.000 0.509 330 G N 0.909 109.559 108.800 -0.251 0.000 2.592 330 G HA2 0.011 3.936 3.960 -0.058 0.000 0.684 330 G HA3 0.011 3.936 3.960 -0.058 0.000 0.684 330 G C -0.532 174.291 174.900 -0.128 0.000 1.291 330 G CA -0.677 44.297 45.100 -0.211 0.000 0.891 330 G HN 0.438 nan 8.290 nan 0.000 0.544 331 T N 0.110 114.614 114.554 -0.084 0.000 2.869 331 T HA 0.508 4.824 4.350 -0.058 0.000 0.295 331 T C 0.291 174.946 174.700 -0.075 0.000 0.987 331 T CA 0.085 62.155 62.100 -0.050 0.000 1.109 331 T CB 1.286 70.146 68.868 -0.013 0.000 0.932 331 T HN 1.091 nan 8.240 nan 0.000 0.518 332 V N 5.238 125.115 119.914 -0.060 0.000 2.407 332 V HA 0.343 4.428 4.120 -0.058 0.000 0.291 332 V C -0.088 175.994 176.094 -0.020 0.000 1.018 332 V CA -0.690 61.579 62.300 -0.052 0.000 0.842 332 V CB 1.456 33.243 31.823 -0.059 0.000 0.996 332 V HN 0.892 nan 8.190 nan 0.000 0.426 333 M N 4.595 124.197 119.600 0.003 0.000 2.261 333 M HA 0.416 4.861 4.480 -0.058 0.000 0.349 333 M C 0.918 177.251 176.300 0.054 0.000 1.305 333 M CA 0.126 55.441 55.300 0.025 0.000 1.240 333 M CB 0.714 33.335 32.600 0.036 0.000 1.394 333 M HN 0.806 nan 8.290 nan 0.000 0.438 334 G N 0.969 109.796 108.800 0.044 0.000 2.510 334 G HA2 0.500 4.425 3.960 -0.058 0.000 0.280 334 G HA3 0.500 4.425 3.960 -0.058 0.000 0.280 334 G C 0.880 175.826 174.900 0.078 0.000 1.386 334 G CA -0.025 45.109 45.100 0.056 0.000 1.047 334 G HN 0.729 nan 8.290 nan 0.000 0.527 335 A N -1.090 121.781 122.820 0.085 0.000 1.948 335 A HA -0.080 4.205 4.320 -0.058 0.000 0.220 335 A C 2.597 180.248 177.584 0.111 0.000 1.177 335 A CA 3.135 55.234 52.037 0.103 0.000 0.636 335 A CB -1.048 18.073 19.000 0.202 0.000 0.815 335 A HN 1.324 nan 8.150 nan 0.000 0.449 336 V N -2.050 117.925 119.914 0.103 0.000 2.490 336 V HA -0.202 3.883 4.120 -0.058 0.000 0.250 336 V C 2.093 178.255 176.094 0.114 0.000 1.061 336 V CA 1.755 64.113 62.300 0.097 0.000 1.064 336 V CB -0.908 30.966 31.823 0.084 0.000 0.670 336 V HN 0.437 nan 8.190 nan 0.000 0.461 337 I N -0.273 120.373 120.570 0.127 0.000 2.333 337 I HA -0.044 4.091 4.170 -0.058 0.000 0.246 337 I C 2.639 178.936 176.117 0.299 0.000 1.106 337 I CA 1.699 63.109 61.300 0.183 0.000 1.411 337 I CB -0.865 37.205 38.000 0.116 0.000 1.082 337 I HN 0.327 nan 8.210 nan 0.000 0.420 338 M N 0.236 119.969 119.600 0.221 0.000 2.229 338 M HA -0.174 4.271 4.480 -0.058 0.000 0.264 338 M C 2.044 178.458 176.300 0.190 0.000 1.063 338 M CA 1.408 56.847 55.300 0.232 0.000 1.114 338 M CB -0.455 32.203 32.600 0.097 0.000 1.387 338 M HN 0.189 nan 8.290 nan 0.000 0.420 339 E N 0.376 120.632 120.200 0.093 0.000 2.086 339 E HA -0.221 4.095 4.350 -0.058 0.000 0.205 339 E C 1.950 178.505 176.600 -0.074 0.000 1.027 339 E CA 1.405 57.813 56.400 0.012 0.000 0.830 339 E CB -0.490 29.224 29.700 0.023 0.000 0.751 339 E HN 0.648 nan 8.360 nan 0.000 0.456 340 G N -0.577 108.088 108.800 -0.224 0.000 2.776 340 G HA2 0.029 3.954 3.960 -0.058 0.000 0.209 340 G HA3 0.029 3.954 3.960 -0.058 0.000 0.209 340 G C 0.071 174.518 174.900 -0.756 0.000 1.145 340 G CA 0.101 44.856 45.100 -0.574 0.000 0.791 340 G HN -0.010 nan 8.290 nan 0.000 0.530 341 F N -2.592 117.398 119.950 0.066 0.000 2.631 341 F HA 0.544 5.036 4.527 -0.058 0.000 0.328 341 F C -0.798 175.060 175.800 0.096 0.000 1.067 341 F CA -1.806 56.250 58.000 0.093 0.000 0.969 341 F CB 1.346 40.437 39.000 0.153 0.000 1.332 341 F HN -0.122 nan 8.300 nan 0.000 0.490 342 Y N 1.630 122.002 120.300 0.119 0.000 2.331 342 Y HA 0.677 5.192 4.550 -0.059 0.000 0.338 342 Y C -1.093 174.667 175.900 -0.232 0.000 0.976 342 Y CA -1.566 56.501 58.100 -0.055 0.000 1.137 342 Y CB 1.020 39.440 38.460 -0.067 0.000 1.172 342 Y HN 0.290 nan 8.280 nan 0.000 0.478 343 V N 7.280 126.842 119.914 -0.588 0.000 2.384 343 V HA 0.383 4.468 4.120 -0.058 0.000 0.287 343 V C -0.681 174.834 176.094 -0.965 0.000 1.020 343 V CA -1.003 60.764 62.300 -0.887 0.000 0.850 343 V CB 1.317 32.678 31.823 -0.771 0.000 0.987 343 V HN 0.554 nan 8.190 nan 0.000 0.436 344 V N 5.592 124.889 119.914 -1.029 0.000 2.350 344 V HA 0.408 4.493 4.120 -0.058 0.000 0.276 344 V C -0.387 175.226 176.094 -0.802 0.000 1.028 344 V CA -0.286 61.550 62.300 -0.775 0.000 0.860 344 V CB 0.986 32.477 31.823 -0.554 0.000 0.990 344 V HN 0.715 nan 8.190 nan 0.000 0.453 345 F N 2.900 122.356 119.950 -0.822 0.000 2.451 345 F HA 0.279 4.772 4.527 -0.056 0.000 0.356 345 F C 0.820 176.274 175.800 -0.577 0.000 1.178 345 F CA -0.394 57.062 58.000 -0.907 0.000 1.210 345 F CB 0.433 38.357 39.000 -1.794 0.000 1.504 345 F HN 0.428 nan 8.300 nan 0.000 0.598 346 D N 2.893 123.190 120.400 -0.172 0.000 2.558 346 D HA 0.112 4.717 4.640 -0.058 0.000 0.221 346 D C 1.424 177.758 176.300 0.057 0.000 1.143 346 D CA 0.065 54.039 54.000 -0.043 0.000 1.010 346 D CB 0.241 41.029 40.800 -0.020 0.000 1.068 346 D HN 0.426 nan 8.370 nan 0.000 0.511 347 R N 1.516 122.086 120.500 0.117 0.000 2.105 347 R HA -0.125 4.181 4.340 -0.058 0.000 0.239 347 R C 2.120 178.540 176.300 0.200 0.000 1.135 347 R CA 1.472 57.728 56.100 0.260 0.000 0.967 347 R CB -0.093 30.396 30.300 0.316 0.000 0.861 347 R HN 0.352 nan 8.270 nan 0.000 0.442 348 A N 1.169 124.076 122.820 0.144 0.000 1.978 348 A HA -0.168 4.118 4.320 -0.058 0.000 0.220 348 A C 1.685 179.305 177.584 0.060 0.000 1.170 348 A CA 1.389 53.487 52.037 0.102 0.000 0.636 348 A CB -0.201 18.846 19.000 0.078 0.000 0.810 348 A HN 0.249 nan 8.150 nan 0.000 0.448 349 R N -1.299 119.221 120.500 0.033 0.000 2.546 349 R HA 0.200 4.506 4.340 -0.058 0.000 0.320 349 R C -0.560 175.753 176.300 0.022 0.000 1.021 349 R CA -0.142 55.955 56.100 -0.006 0.000 1.088 349 R CB 0.202 30.450 30.300 -0.087 0.000 1.278 349 R HN 0.416 nan 8.270 nan 0.000 0.557 350 K N 1.815 122.263 120.400 0.080 0.000 3.278 350 K HA -0.257 4.028 4.320 -0.058 0.000 0.270 350 K C -0.635 176.033 176.600 0.113 0.000 0.955 350 K CA 1.009 57.364 56.287 0.113 0.000 0.723 350 K CB -1.274 31.269 32.500 0.072 0.000 1.382 350 K HN 0.489 nan 8.250 nan 0.000 0.461 351 R N -0.818 119.749 120.500 0.112 0.000 2.710 351 R HA 0.674 4.979 4.340 -0.058 0.000 0.270 351 R C -1.100 175.266 176.300 0.110 0.000 1.021 351 R CA -1.157 55.024 56.100 0.134 0.000 0.889 351 R CB 1.324 31.688 30.300 0.106 0.000 1.243 351 R HN 0.068 nan 8.270 nan 0.000 0.464 352 I N 1.159 121.792 120.570 0.105 0.000 2.436 352 I HA 0.469 4.604 4.170 -0.058 0.000 0.289 352 I C 0.027 176.043 176.117 -0.169 0.000 1.010 352 I CA -0.911 60.277 61.300 -0.186 0.000 1.098 352 I CB 2.286 40.098 38.000 -0.314 0.000 1.266 352 I HN 0.877 nan 8.210 nan 0.000 0.434 353 G N 5.250 113.711 108.800 -0.565 0.000 2.389 353 G HA2 0.732 4.657 3.960 -0.058 0.000 0.328 353 G HA3 0.732 4.657 3.960 -0.058 0.000 0.328 353 G C -1.330 173.019 174.900 -0.919 0.000 1.133 353 G CA -0.235 44.277 45.100 -0.981 0.000 0.891 353 G HN 0.330 nan 8.290 nan 0.000 0.485 354 F N 0.326 119.921 119.950 -0.592 0.000 2.540 354 F HA 0.756 5.249 4.527 -0.057 0.000 0.317 354 F C 0.389 176.008 175.800 -0.301 0.000 1.104 354 F CA -0.517 57.251 58.000 -0.387 0.000 0.913 354 F CB 2.795 41.628 39.000 -0.278 0.000 1.170 354 F HN 0.736 nan 8.300 nan 0.000 0.450 355 A N 1.305 124.149 122.820 0.040 0.000 2.594 355 A HA 0.717 5.003 4.320 -0.058 0.000 0.295 355 A C -1.556 176.227 177.584 0.332 0.000 1.071 355 A CA -0.828 51.278 52.037 0.115 0.000 0.685 355 A CB 1.056 19.974 19.000 -0.137 0.000 1.285 355 A HN 0.451 nan 8.150 nan 0.000 0.405 356 V N 1.855 121.949 119.914 0.300 0.000 2.540 356 V HA 0.273 4.358 4.120 -0.058 0.000 0.297 356 V C 1.237 177.412 176.094 0.135 0.000 1.024 356 V CA 0.581 62.989 62.300 0.181 0.000 1.105 356 V CB 1.022 32.844 31.823 -0.001 0.000 0.938 356 V HN 0.969 nan 8.190 nan 0.000 0.482 357 S N 4.266 120.009 115.700 0.072 0.000 2.576 357 S HA 0.400 4.836 4.470 -0.058 0.000 0.276 357 S C 1.332 175.970 174.600 0.064 0.000 1.339 357 S CA -0.074 58.179 58.200 0.088 0.000 1.039 357 S CB 1.399 64.632 63.200 0.056 0.000 0.902 357 S HN 0.980 nan 8.310 nan 0.000 0.516 358 A N 2.510 125.353 122.820 0.038 0.000 2.067 358 A HA -0.018 4.267 4.320 -0.058 0.000 0.219 358 A C 1.875 179.514 177.584 0.093 0.000 1.158 358 A CA 1.224 53.292 52.037 0.051 0.000 0.661 358 A CB -1.163 17.821 19.000 -0.027 0.000 0.801 358 A HN 1.259 nan 8.150 nan 0.000 0.452 359 c N -0.040 118.583 118.600 0.039 0.000 2.492 359 c HA 0.379 4.915 4.570 -0.058 0.000 0.317 359 c C 0.946 174.963 174.090 -0.122 0.000 1.347 359 c CA -0.634 55.680 56.329 -0.024 0.000 1.759 359 c CB -2.337 40.160 42.510 -0.021 0.000 2.127 359 c HN 0.655 nan 8.230 nan 0.000 0.579 360 H N 1.017 119.955 119.070 -0.220 0.000 2.983 360 H HA 0.287 4.808 4.556 -0.058 0.000 0.361 360 H C 0.316 175.318 175.328 -0.544 0.000 1.145 360 H CA 0.970 56.804 56.048 -0.356 0.000 1.404 360 H CB 0.354 29.908 29.762 -0.346 0.000 1.356 360 H HN 0.459 nan 8.280 nan 0.000 0.612 361 V N 0.587 120.198 119.914 -0.505 0.000 3.139 361 V HA 0.154 4.239 4.120 -0.058 0.000 0.307 361 V C 0.196 175.857 176.094 -0.720 0.000 1.095 361 V CA -0.209 61.767 62.300 -0.541 0.000 1.160 361 V CB 0.438 32.038 31.823 -0.372 0.000 1.003 361 V HN 0.833 nan 8.190 nan 0.000 0.489 362 H N 2.020 120.886 119.070 -0.339 0.000 2.572 362 H HA 0.670 5.191 4.556 -0.058 0.000 0.359 362 H C -1.012 174.122 175.328 -0.323 0.000 1.134 362 H CA -0.462 55.412 56.048 -0.290 0.000 1.187 362 H CB 2.104 31.712 29.762 -0.257 0.000 1.597 362 H HN 0.996 nan 8.280 nan 0.000 0.524 363 D N 0.943 121.276 120.400 -0.112 0.000 2.736 363 D HA 0.077 4.682 4.640 -0.058 0.000 0.223 363 D C 0.307 176.569 176.300 -0.064 0.000 1.231 363 D CA -0.365 53.514 54.000 -0.202 0.000 0.818 363 D CB 2.109 42.690 40.800 -0.364 0.000 1.587 363 D HN 0.574 nan 8.370 nan 0.000 0.463 364 E N 1.281 121.513 120.200 0.053 0.000 2.106 364 E HA -0.104 4.211 4.350 -0.058 0.000 0.192 364 E C 1.186 177.932 176.600 0.243 0.000 0.984 364 E CA 1.209 57.711 56.400 0.171 0.000 0.806 364 E CB 0.068 29.919 29.700 0.252 0.000 0.750 364 E HN 0.534 nan 8.360 nan 0.000 0.458 365 F N -1.235 118.728 119.950 0.022 0.000 2.746 365 F HA 0.443 4.936 4.527 -0.058 0.000 0.320 365 F C 0.392 176.208 175.800 0.028 0.000 1.097 365 F CA -0.796 57.221 58.000 0.028 0.000 1.195 365 F CB 0.613 39.633 39.000 0.033 0.000 1.056 365 F HN -0.332 nan 8.300 nan 0.000 0.562 366 R N 0.076 120.323 120.500 -0.422 0.000 2.808 366 R HA 0.651 4.956 4.340 -0.058 0.000 0.272 366 R C -1.293 174.888 176.300 -0.198 0.000 0.995 366 R CA -0.855 55.044 56.100 -0.335 0.000 0.917 366 R CB 2.079 32.060 30.300 -0.532 0.000 1.217 366 R HN 0.048 nan 8.270 nan 0.000 0.471 367 T N 0.116 114.599 114.554 -0.119 0.000 3.032 367 T HA 0.558 4.873 4.350 -0.058 0.000 0.312 367 T C -0.888 173.772 174.700 -0.068 0.000 1.078 367 T CA -0.422 61.636 62.100 -0.070 0.000 1.028 367 T CB 1.343 70.207 68.868 -0.007 0.000 1.091 367 T HN 0.716 nan 8.240 nan 0.000 0.457 368 A N 2.781 125.546 122.820 -0.092 0.000 2.555 368 A HA 0.652 4.937 4.320 -0.058 0.000 0.233 368 A C 0.639 178.210 177.584 -0.022 0.000 1.060 368 A CA 0.463 52.439 52.037 -0.101 0.000 0.759 368 A CB -0.438 18.378 19.000 -0.306 0.000 0.995 368 A HN 1.668 nan 8.150 nan 0.000 0.506 369 A N 0.630 123.532 122.820 0.137 0.000 2.601 369 A HA 0.638 4.924 4.320 -0.058 0.000 0.291 369 A C -1.277 176.444 177.584 0.227 0.000 1.075 369 A CA -0.338 51.792 52.037 0.155 0.000 0.671 369 A CB 1.122 20.151 19.000 0.049 0.000 1.277 369 A HN 1.541 nan 8.150 nan 0.000 0.417 370 V N 1.456 121.447 119.914 0.128 0.000 2.447 370 V HA 0.507 4.592 4.120 -0.058 0.000 0.292 370 V C -0.578 175.448 176.094 -0.112 0.000 1.021 370 V CA -0.242 62.057 62.300 -0.002 0.000 0.850 370 V CB 1.106 32.973 31.823 0.073 0.000 1.005 370 V HN 0.891 nan 8.190 nan 0.000 0.426 371 E N 2.401 122.472 120.200 -0.215 0.000 2.288 371 E HA 0.854 5.169 4.350 -0.058 0.000 0.268 371 E C 0.033 176.398 176.600 -0.393 0.000 0.885 371 E CA -0.598 55.673 56.400 -0.213 0.000 0.767 371 E CB 2.840 32.548 29.700 0.014 0.000 1.220 371 E HN 0.844 nan 8.360 nan 0.000 0.427 372 G N 1.702 110.130 108.800 -0.620 0.000 2.550 372 G HA2 0.483 4.408 3.960 -0.058 0.000 0.293 372 G HA3 0.483 4.408 3.960 -0.058 0.000 0.293 372 G C -2.853 171.862 174.900 -0.308 0.000 1.402 372 G CA -0.839 43.779 45.100 -0.803 0.000 0.784 372 G HN 0.382 nan 8.290 nan 0.000 0.482 373 P HA 0.728 nan 4.420 nan 0.000 0.281 373 P C -1.584 175.527 177.300 -0.315 0.000 1.264 373 P CA -0.416 62.651 63.100 -0.056 0.000 0.824 373 P CB 1.495 33.335 31.700 0.234 0.000 1.092 374 F N -0.789 119.186 119.950 0.042 0.000 2.576 374 F HA 0.349 4.842 4.527 -0.058 0.000 0.313 374 F C -0.063 175.779 175.800 0.070 0.000 1.078 374 F CA -1.035 57.003 58.000 0.062 0.000 0.921 374 F CB 2.259 41.327 39.000 0.114 0.000 1.232 374 F HN 0.017 nan 8.300 nan 0.000 0.459 375 V N 3.177 123.226 119.914 0.224 0.000 2.370 375 V HA 0.778 4.863 4.120 -0.058 0.000 0.279 375 V C -0.415 175.748 176.094 0.115 0.000 1.029 375 V CA 0.231 62.614 62.300 0.139 0.000 0.870 375 V CB 1.048 32.922 31.823 0.086 0.000 0.984 375 V HN 0.934 nan 8.190 nan 0.000 0.451 376 T N 4.262 118.868 114.554 0.085 0.000 2.804 376 T HA 0.605 4.920 4.350 -0.058 0.000 0.290 376 T C -0.179 174.537 174.700 0.027 0.000 1.099 376 T CA -0.947 61.173 62.100 0.032 0.000 1.011 376 T CB 1.038 69.916 68.868 0.017 0.000 1.291 376 T HN 0.557 nan 8.240 nan 0.000 0.523 377 L N 1.693 122.920 121.223 0.007 0.000 2.476 377 L HA 0.378 4.683 4.340 -0.058 0.000 0.264 377 L C 0.633 177.518 176.870 0.026 0.000 1.224 377 L CA -0.469 54.378 54.840 0.013 0.000 0.821 377 L CB 0.054 42.115 42.059 0.004 0.000 1.101 377 L HN 0.888 nan 8.230 nan 0.000 0.488 378 D N -0.296 120.120 120.400 0.027 0.000 2.549 378 D HA 0.149 4.755 4.640 -0.058 0.000 0.270 378 D C 0.829 177.152 176.300 0.037 0.000 1.181 378 D CA -0.679 53.343 54.000 0.036 0.000 1.070 378 D CB 0.652 41.472 40.800 0.033 0.000 1.154 378 D HN 0.544 nan 8.370 nan 0.000 0.602 379 M N -0.718 118.907 119.600 0.043 0.000 2.149 379 M HA -0.178 4.267 4.480 -0.058 0.000 0.261 379 M C 1.669 177.993 176.300 0.039 0.000 1.064 379 M CA 1.758 57.087 55.300 0.047 0.000 1.102 379 M CB -0.101 32.529 32.600 0.050 0.000 1.369 379 M HN 0.511 nan 8.290 nan 0.000 0.408 380 E N 0.772 120.987 120.200 0.026 0.000 2.153 380 E HA -0.201 4.115 4.350 -0.058 0.000 0.194 380 E C 1.269 177.877 176.600 0.013 0.000 0.988 380 E CA 1.826 58.234 56.400 0.014 0.000 0.811 380 E CB -0.243 29.461 29.700 0.007 0.000 0.746 380 E HN 0.580 nan 8.360 nan 0.000 0.466 381 D N -1.311 119.098 120.400 0.015 0.000 2.289 381 D HA -0.031 4.574 4.640 -0.058 0.000 0.207 381 D C 1.300 177.609 176.300 0.015 0.000 0.966 381 D CA 0.811 54.815 54.000 0.008 0.000 0.868 381 D CB 0.081 40.883 40.800 0.003 0.000 0.943 381 D HN 0.302 nan 8.370 nan 0.000 0.514 382 c N 0.268 118.890 118.600 0.036 0.000 2.964 382 c HA 0.335 4.871 4.570 -0.058 0.000 0.358 382 c C 1.517 175.665 174.090 0.097 0.000 1.289 382 c CA -0.510 55.853 56.329 0.057 0.000 1.856 382 c CB -0.099 42.453 42.510 0.069 0.000 2.488 382 c HN 0.176 nan 8.230 nan 0.000 0.604 383 G N -0.031 108.824 108.800 0.091 0.000 2.441 383 G HA2 0.343 4.269 3.960 -0.058 0.000 0.243 383 G HA3 0.343 4.269 3.960 -0.058 0.000 0.243 383 G C -0.932 174.062 174.900 0.156 0.000 1.281 383 G CA 0.312 45.486 45.100 0.123 0.000 0.854 383 G HN 0.408 nan 8.290 nan 0.000 0.560 384 Y N 2.374 122.726 120.300 0.086 0.000 2.320 384 Y HA 0.485 5.000 4.550 -0.058 0.000 0.324 384 Y C 0.291 176.239 175.900 0.081 0.000 1.190 384 Y CA -0.767 57.395 58.100 0.102 0.000 1.215 384 Y CB 1.151 39.706 38.460 0.158 0.000 1.221 384 Y HN 0.546 nan 8.280 nan 0.000 0.486 385 N N 0.000 118.203 118.700 -0.829 0.000 1.763 385 N HA 0.000 4.705 4.740 -0.058 0.000 0.220 385 N CA 0.000 52.716 53.050 -0.557 0.000 0.885 385 N CB 0.000 38.328 38.487 -0.265 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667