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 2hm1_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAXXX XXXXEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSACH VHDEFRTAAV EGPFVTLDME DCGYNI 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 0.000 176.670 176.600 0.117 0.000 1.382 1 E CA 0.000 56.456 56.400 0.093 0.000 0.976 1 E CB 0.000 29.754 29.700 0.090 0.000 0.812 2 M N 1.121 120.777 119.600 0.093 0.000 2.465 2 M HA 0.146 4.612 4.480 -0.023 0.000 0.249 2 M C 0.536 176.874 176.300 0.064 0.000 1.130 2 M CA 0.321 55.679 55.300 0.097 0.000 1.067 2 M CB 0.946 33.606 32.600 0.100 0.000 1.394 2 M HN -0.196 nan 8.290 nan 0.000 0.483 3 V N 2.262 122.202 119.914 0.044 0.000 2.673 3 V HA -0.097 4.009 4.120 -0.023 0.000 0.303 3 V C 0.593 176.684 176.094 -0.005 0.000 1.046 3 V CA 0.806 63.116 62.300 0.017 0.000 1.126 3 V CB 0.436 32.262 31.823 0.005 0.000 0.934 3 V HN 0.571 nan 8.190 nan 0.000 0.487 4 D N 2.814 123.206 120.400 -0.013 0.000 3.041 4 D HA -0.189 4.437 4.640 -0.023 0.000 0.220 4 D C 1.024 177.287 176.300 -0.062 0.000 1.157 4 D CA 1.105 55.084 54.000 -0.034 0.000 0.876 4 D CB -0.744 40.031 40.800 -0.042 0.000 1.107 4 D HN 0.890 nan 8.370 nan 0.000 0.422 5 N N 0.188 118.866 118.700 -0.037 0.000 2.449 5 N HA -0.002 4.724 4.740 -0.023 0.000 0.191 5 N C 0.314 175.805 175.510 -0.031 0.000 1.161 5 N CA 0.322 53.347 53.050 -0.043 0.000 0.863 5 N CB -0.017 38.502 38.487 0.054 0.000 0.980 5 N HN 0.413 nan 8.380 nan 0.000 0.458 6 L N -0.263 120.934 121.223 -0.043 0.000 2.333 6 L HA 0.584 4.911 4.340 -0.023 0.000 0.269 6 L C 0.161 176.950 176.870 -0.135 0.000 1.010 6 L CA -0.907 53.894 54.840 -0.065 0.000 0.818 6 L CB 2.042 44.105 42.059 0.006 0.000 1.306 6 L HN 0.075 nan 8.230 nan 0.000 0.430 7 R N 0.424 120.690 120.500 -0.390 0.000 2.733 7 R HA 0.803 5.129 4.340 -0.023 0.000 0.272 7 R C -1.226 174.526 176.300 -0.913 0.000 1.029 7 R CA -0.148 55.645 56.100 -0.513 0.000 0.888 7 R CB 2.520 32.565 30.300 -0.425 0.000 1.251 7 R HN 0.807 nan 8.270 nan 0.000 0.464 8 G N 1.152 109.645 108.800 -0.512 0.000 2.324 8 G HA2 0.189 4.135 3.960 -0.023 0.000 0.293 8 G HA3 0.189 4.135 3.960 -0.023 0.000 0.293 8 G C -1.951 172.867 174.900 -0.137 0.000 1.297 8 G CA -0.887 44.068 45.100 -0.242 0.000 0.853 8 G HN 0.403 nan 8.290 nan 0.000 0.535 9 K N 0.118 120.480 120.400 -0.062 0.000 2.259 9 K HA 0.644 4.950 4.320 -0.023 0.000 0.249 9 K C 0.129 176.663 176.600 -0.111 0.000 0.942 9 K CA -0.603 55.641 56.287 -0.071 0.000 0.816 9 K CB 2.107 34.595 32.500 -0.021 0.000 1.155 9 K HN 0.583 nan 8.250 nan 0.000 0.428 10 S N 0.773 116.416 115.700 -0.096 0.000 2.575 10 S HA 0.118 4.575 4.470 -0.023 0.000 0.295 10 S C 1.210 175.785 174.600 -0.041 0.000 1.267 10 S CA 1.510 59.668 58.200 -0.071 0.000 1.074 10 S CB -0.481 62.699 63.200 -0.034 0.000 0.829 10 S HN 0.875 nan 8.310 nan 0.000 0.497 11 G N 4.065 112.850 108.800 -0.025 0.000 2.205 11 G HA2 -0.245 3.701 3.960 -0.023 0.000 0.261 11 G HA3 -0.245 3.701 3.960 -0.023 0.000 0.261 11 G C 0.374 175.281 174.900 0.011 0.000 0.980 11 G CA 0.625 45.726 45.100 0.001 0.000 0.632 11 G HN 0.752 nan 8.290 nan 0.000 0.533 12 Q N -0.017 119.790 119.800 0.012 0.000 2.155 12 Q HA 0.471 4.798 4.340 -0.023 0.000 0.220 12 Q C 1.159 177.268 176.000 0.183 0.000 0.819 12 Q CA 0.136 56.002 55.803 0.104 0.000 1.032 12 Q CB 1.344 30.130 28.738 0.079 0.000 1.151 12 Q HN 1.645 nan 8.270 nan 0.000 0.487 13 G N 1.013 109.825 108.800 0.020 0.000 2.855 13 G HA2 -0.288 3.658 3.960 -0.023 0.000 0.352 13 G HA3 -0.288 3.658 3.960 -0.023 0.000 0.352 13 G C -1.145 173.654 174.900 -0.168 0.000 1.415 13 G CA -0.783 44.304 45.100 -0.021 0.000 0.871 13 G HN 0.217 nan 8.290 nan 0.000 0.543 14 Y N -0.029 120.232 120.300 -0.065 0.000 2.377 14 Y HA 0.673 5.203 4.550 -0.034 0.000 0.339 14 Y C 0.542 176.375 175.900 -0.112 0.000 1.011 14 Y CA -0.336 57.690 58.100 -0.123 0.000 1.093 14 Y CB 1.913 40.299 38.460 -0.123 0.000 1.201 14 Y HN 0.818 nan 8.280 nan 0.000 0.455 15 Y N 0.109 120.444 120.300 0.059 0.000 2.536 15 Y HA 0.831 5.380 4.550 -0.001 0.000 0.347 15 Y C -1.619 174.304 175.900 0.038 0.000 1.000 15 Y CA -1.787 56.313 58.100 -0.000 0.000 1.051 15 Y CB 0.978 39.461 38.460 0.039 0.000 1.259 15 Y HN 0.445 nan 8.280 nan 0.000 0.468 16 V N 1.944 121.985 119.914 0.211 0.000 2.769 16 V HA 0.420 4.526 4.120 -0.023 0.000 0.312 16 V C -0.700 175.514 176.094 0.202 0.000 1.061 16 V CA -0.817 61.570 62.300 0.147 0.000 0.931 16 V CB 1.754 33.604 31.823 0.046 0.000 1.010 16 V HN 0.994 nan 8.190 nan 0.000 0.433 17 E N 5.422 125.742 120.200 0.200 0.000 2.313 17 E HA 0.515 4.851 4.350 -0.023 0.000 0.276 17 E C -0.841 175.823 176.600 0.106 0.000 1.031 17 E CA -0.270 56.237 56.400 0.178 0.000 0.857 17 E CB 0.917 30.745 29.700 0.214 0.000 1.040 17 E HN 0.704 nan 8.360 nan 0.000 0.408 18 M N 1.909 121.554 119.600 0.075 0.000 2.618 18 M HA 0.342 4.808 4.480 -0.023 0.000 0.281 18 M C -0.840 175.485 176.300 0.042 0.000 1.267 18 M CA -0.976 54.344 55.300 0.033 0.000 0.845 18 M CB 2.514 35.109 32.600 -0.007 0.000 1.732 18 M HN 0.552 nan 8.290 nan 0.000 0.461 19 T N -0.732 113.842 114.554 0.033 0.000 2.876 19 T HA 0.841 5.178 4.350 -0.023 0.000 0.289 19 T C -0.927 173.798 174.700 0.042 0.000 1.014 19 T CA -0.745 61.377 62.100 0.037 0.000 0.986 19 T CB 1.644 70.532 68.868 0.033 0.000 1.021 19 T HN 0.429 nan 8.240 nan 0.000 0.458 20 V N 1.686 121.617 119.914 0.028 0.000 2.876 20 V HA 0.898 5.005 4.120 -0.023 0.000 0.312 20 V C 0.904 177.048 176.094 0.083 0.000 1.085 20 V CA 0.319 62.620 62.300 0.002 0.000 0.945 20 V CB 1.088 32.766 31.823 -0.242 0.000 1.017 20 V HN 1.668 nan 8.190 nan 0.000 0.428 21 G N 3.705 112.589 108.800 0.140 0.000 2.782 21 G HA2 -0.034 3.912 3.960 -0.023 0.000 0.228 21 G HA3 -0.034 3.912 3.960 -0.023 0.000 0.228 21 G C -0.404 174.578 174.900 0.136 0.000 1.372 21 G CA -0.202 45.021 45.100 0.206 0.000 0.862 21 G HN 1.133 nan 8.290 nan 0.000 0.547 22 S N 2.182 117.958 115.700 0.126 0.000 2.672 22 S HA 0.706 5.162 4.470 -0.023 0.000 0.291 22 S C -2.197 172.445 174.600 0.071 0.000 1.145 22 S CA -0.480 57.771 58.200 0.085 0.000 1.013 22 S CB 2.845 66.092 63.200 0.077 0.000 1.017 22 S HN 0.827 nan 8.310 nan 0.000 0.487 23 P HA 0.278 nan 4.420 nan 0.000 0.273 23 P C -2.911 174.423 177.300 0.055 0.000 1.250 23 P CA -1.575 61.553 63.100 0.046 0.000 0.793 23 P CB -0.906 30.813 31.700 0.031 0.000 1.011 24 P HA 0.066 nan 4.420 nan 0.000 0.260 24 P C -0.423 176.907 177.300 0.049 0.000 1.185 24 P CA 0.795 63.924 63.100 0.049 0.000 0.763 24 P CB 0.028 31.749 31.700 0.034 0.000 0.776 25 Q N 1.847 121.685 119.800 0.064 0.000 2.314 25 Q HA 0.273 4.599 4.340 -0.023 0.000 0.259 25 Q C -0.236 175.790 176.000 0.045 0.000 0.951 25 Q CA -0.411 55.429 55.803 0.061 0.000 0.909 25 Q CB 1.021 29.828 28.738 0.116 0.000 1.236 25 Q HN 0.366 nan 8.270 nan 0.000 0.444 26 T N 3.961 118.534 114.554 0.032 0.000 2.832 26 T HA 0.488 4.824 4.350 -0.023 0.000 0.296 26 T C -0.199 174.520 174.700 0.032 0.000 0.968 26 T CA -0.108 62.013 62.100 0.034 0.000 1.107 26 T CB 0.248 69.136 68.868 0.034 0.000 0.916 26 T HN 0.350 nan 8.240 nan 0.000 0.517 27 L N 3.130 124.378 121.223 0.042 0.000 2.466 27 L HA 0.457 4.783 4.340 -0.023 0.000 0.258 27 L C -0.591 176.314 176.870 0.058 0.000 0.973 27 L CA -1.239 53.625 54.840 0.040 0.000 0.826 27 L CB 2.113 44.196 42.059 0.040 0.000 1.372 27 L HN 0.423 nan 8.230 nan 0.000 0.409 28 N N 2.973 121.690 118.700 0.029 0.000 2.419 28 N HA 0.486 5.212 4.740 -0.023 0.000 0.264 28 N C -0.987 174.587 175.510 0.107 0.000 1.031 28 N CA -0.322 52.745 53.050 0.028 0.000 0.951 28 N CB 1.714 40.002 38.487 -0.333 0.000 1.101 28 N HN 0.315 nan 8.380 nan 0.000 0.488 29 I N 2.779 123.442 120.570 0.154 0.000 2.389 29 I HA 0.222 4.378 4.170 -0.023 0.000 0.288 29 I C 0.213 176.342 176.117 0.020 0.000 0.999 29 I CA -0.976 60.390 61.300 0.110 0.000 1.129 29 I CB 1.265 39.332 38.000 0.111 0.000 1.288 29 I HN 0.277 nan 8.210 nan 0.000 0.444 30 L N 7.860 128.949 121.223 -0.225 0.000 2.513 30 L HA 0.100 4.426 4.340 -0.023 0.000 0.272 30 L C -0.146 176.577 176.870 -0.244 0.000 1.187 30 L CA 0.482 55.041 54.840 -0.468 0.000 0.895 30 L CB 0.615 41.963 42.059 -1.185 0.000 1.147 30 L HN 0.337 nan 8.230 nan 0.000 0.483 31 V N 5.268 125.085 119.914 -0.162 0.000 2.389 31 V HA 0.233 4.339 4.120 -0.023 0.000 0.264 31 V C -0.339 175.672 176.094 -0.139 0.000 1.049 31 V CA -0.269 61.944 62.300 -0.144 0.000 0.932 31 V CB 0.920 32.669 31.823 -0.122 0.000 1.011 31 V HN 0.812 nan 8.190 nan 0.000 0.475 32 D N 3.172 123.498 120.400 -0.122 0.000 2.440 32 D HA 0.235 4.861 4.640 -0.023 0.000 0.252 32 D C 1.043 177.332 176.300 -0.018 0.000 1.180 32 D CA -0.230 53.733 54.000 -0.061 0.000 0.894 32 D CB 1.720 42.501 40.800 -0.033 0.000 1.111 32 D HN 0.559 nan 8.370 nan 0.000 0.544 33 T N -0.041 114.502 114.554 -0.019 0.000 3.148 33 T HA 0.156 4.493 4.350 -0.023 0.000 0.253 33 T C 1.524 176.374 174.700 0.249 0.000 1.134 33 T CA 0.254 62.404 62.100 0.084 0.000 1.051 33 T CB 0.193 69.001 68.868 -0.100 0.000 0.959 33 T HN 0.305 nan 8.240 nan 0.000 0.525 34 G N 0.844 109.749 108.800 0.175 0.000 3.088 34 G HA2 0.414 4.360 3.960 -0.023 0.000 0.217 34 G HA3 0.414 4.360 3.960 -0.023 0.000 0.217 34 G C 0.383 175.440 174.900 0.262 0.000 1.159 34 G CA 0.159 45.391 45.100 0.220 0.000 0.760 34 G HN 0.766 nan 8.290 nan 0.000 0.550 35 S N -1.962 113.857 115.700 0.198 0.000 2.705 35 S HA 0.637 5.093 4.470 -0.023 0.000 0.280 35 S C -0.063 174.597 174.600 0.099 0.000 1.174 35 S CA -0.251 58.050 58.200 0.169 0.000 0.823 35 S CB 1.772 65.165 63.200 0.322 0.000 1.162 35 S HN -0.075 nan 8.310 nan 0.000 0.487 36 S N 0.153 115.899 115.700 0.076 0.000 2.819 36 S HA 0.387 4.843 4.470 -0.023 0.000 0.249 36 S C -0.561 174.124 174.600 0.142 0.000 1.030 36 S CA -0.450 57.795 58.200 0.074 0.000 1.052 36 S CB -0.397 62.814 63.200 0.019 0.000 1.017 36 S HN 0.670 nan 8.310 nan 0.000 0.576 37 N N 1.246 120.069 118.700 0.205 0.000 2.399 37 N HA 0.468 5.194 4.740 -0.023 0.000 0.295 37 N C -1.309 174.409 175.510 0.348 0.000 1.048 37 N CA -0.454 52.767 53.050 0.284 0.000 0.886 37 N CB 1.082 39.785 38.487 0.361 0.000 1.185 37 N HN 0.284 nan 8.380 nan 0.000 0.487 38 F N 2.107 122.137 119.950 0.134 0.000 2.391 38 F HA 0.676 5.187 4.527 -0.026 0.000 0.359 38 F C -0.402 175.401 175.800 0.004 0.000 1.122 38 F CA -0.602 57.426 58.000 0.047 0.000 1.120 38 F CB 0.321 39.346 39.000 0.043 0.000 1.142 38 F HN 0.462 nan 8.300 nan 0.000 0.483 39 A N 5.628 128.253 122.820 -0.326 0.000 2.475 39 A HA 0.784 5.091 4.320 -0.023 0.000 0.301 39 A C -1.463 175.802 177.584 -0.532 0.000 1.059 39 A CA -0.494 51.189 52.037 -0.590 0.000 0.710 39 A CB 1.815 20.276 19.000 -0.899 0.000 1.288 39 A HN 1.071 nan 8.150 nan 0.000 0.408 40 V N -0.889 118.745 119.914 -0.466 0.000 2.888 40 V HA 0.893 5.000 4.120 -0.023 0.000 0.309 40 V C 0.291 176.372 176.094 -0.021 0.000 1.114 40 V CA -0.222 61.967 62.300 -0.187 0.000 0.940 40 V CB 1.225 32.888 31.823 -0.266 0.000 1.021 40 V HN 1.858 nan 8.190 nan 0.000 0.426 41 G N 1.891 110.793 108.800 0.170 0.000 2.272 41 G HA2 0.509 4.455 3.960 -0.023 0.000 0.247 41 G HA3 0.509 4.455 3.960 -0.023 0.000 0.247 41 G C 0.556 175.512 174.900 0.094 0.000 1.272 41 G CA 0.210 45.391 45.100 0.135 0.000 0.921 41 G HN 2.024 nan 8.290 nan 0.000 0.495 42 A N 1.550 124.365 122.820 -0.009 0.000 2.610 42 A HA 0.791 5.097 4.320 -0.023 0.000 0.291 42 A C 0.669 178.068 177.584 -0.309 0.000 1.116 42 A CA 0.685 52.710 52.037 -0.019 0.000 0.963 42 A CB 0.095 19.093 19.000 -0.003 0.000 1.220 42 A HN 1.960 nan 8.150 nan 0.000 0.530 43 A N 0.434 122.858 122.820 -0.659 0.000 2.605 43 A HA 0.738 5.044 4.320 -0.023 0.000 0.294 43 A C -3.270 173.718 177.584 -0.993 0.000 1.062 43 A CA -1.291 50.224 52.037 -0.871 0.000 0.682 43 A CB 0.820 19.613 19.000 -0.346 0.000 1.278 43 A HN 0.042 nan 8.150 nan 0.000 0.410 44 P HA 0.182 nan 4.420 nan 0.000 0.266 44 P C -0.941 176.273 177.300 -0.143 0.000 1.193 44 P CA 0.709 63.621 63.100 -0.313 0.000 0.770 44 P CB 0.383 32.026 31.700 -0.095 0.000 0.836 45 H N 2.520 121.478 119.070 -0.185 0.000 3.085 45 H HA 0.211 4.754 4.556 -0.022 0.000 0.356 45 H C -2.205 173.011 175.328 -0.188 0.000 1.178 45 H CA -1.554 54.371 56.048 -0.206 0.000 1.214 45 H CB 1.988 31.579 29.762 -0.285 0.000 1.881 45 H HN 0.052 nan 8.280 nan 0.000 0.538 46 P HA -0.096 nan 4.420 nan 0.000 0.218 46 P C 0.866 178.201 177.300 0.058 0.000 1.146 46 P CA 1.517 64.432 63.100 -0.309 0.000 0.820 46 P CB -0.031 31.273 31.700 -0.661 0.000 0.778 47 F N -2.448 117.667 119.950 0.275 0.000 2.727 47 F HA 0.183 4.698 4.527 -0.019 0.000 0.302 47 F C 0.948 176.618 175.800 -0.218 0.000 1.097 47 F CA -0.605 57.402 58.000 0.012 0.000 1.330 47 F CB 0.282 39.277 39.000 -0.007 0.000 1.084 47 F HN -0.235 nan 8.300 nan 0.000 0.578 48 L N 0.353 121.576 121.223 -0.001 0.000 2.272 48 L HA 0.253 4.579 4.340 -0.023 0.000 0.289 48 L C 0.756 177.682 176.870 0.093 0.000 1.032 48 L CA -0.282 54.478 54.840 -0.134 0.000 0.810 48 L CB 1.176 43.094 42.059 -0.235 0.000 1.205 48 L HN 0.199 nan 8.230 nan 0.000 0.422 49 H N 3.061 122.102 119.070 -0.048 0.000 2.562 49 H HA 0.120 4.661 4.556 -0.024 0.000 0.267 49 H C 0.148 175.446 175.328 -0.051 0.000 0.959 49 H CA -0.105 55.922 56.048 -0.036 0.000 1.204 49 H CB 0.562 30.293 29.762 -0.052 0.000 1.430 49 H HN 0.526 nan 8.280 nan 0.000 0.545 50 R N -0.272 120.266 120.500 0.063 0.000 2.716 50 R HA 0.355 4.681 4.340 -0.023 0.000 0.271 50 R C -2.016 174.283 176.300 -0.002 0.000 1.028 50 R CA -1.020 55.036 56.100 -0.073 0.000 0.883 50 R CB 1.530 31.785 30.300 -0.074 0.000 1.250 50 R HN 0.039 nan 8.270 nan 0.000 0.465 51 Y N -2.249 118.039 120.300 -0.019 0.000 2.677 51 Y HA 0.427 4.963 4.550 -0.024 0.000 0.334 51 Y C -1.653 174.280 175.900 0.056 0.000 1.196 51 Y CA -1.766 56.330 58.100 -0.008 0.000 1.059 51 Y CB 0.386 38.816 38.460 -0.049 0.000 1.315 51 Y HN 0.605 nan 8.280 nan 0.000 0.455 52 Y N 2.947 123.344 120.300 0.161 0.000 2.650 52 Y HA 0.263 4.800 4.550 -0.022 0.000 0.331 52 Y C -0.382 175.581 175.900 0.105 0.000 1.165 52 Y CA -0.230 57.904 58.100 0.057 0.000 1.473 52 Y CB 0.623 39.075 38.460 -0.013 0.000 1.224 52 Y HN 0.684 nan 8.280 nan 0.000 0.533 53 Q N 7.343 127.056 119.800 -0.145 0.000 2.506 53 Q HA 0.257 4.583 4.340 -0.023 0.000 0.242 53 Q C 0.994 176.674 176.000 -0.533 0.000 1.060 53 Q CA -0.478 55.166 55.803 -0.266 0.000 0.826 53 Q CB 0.989 29.648 28.738 -0.132 0.000 1.169 53 Q HN 0.816 nan 8.270 nan 0.000 0.521 54 R N 1.142 121.090 120.500 -0.920 0.000 2.119 54 R HA -0.252 4.074 4.340 -0.023 0.000 0.246 54 R C 2.187 178.187 176.300 -0.500 0.000 1.146 54 R CA 1.966 57.445 56.100 -1.036 0.000 0.962 54 R CB -0.040 29.434 30.300 -1.377 0.000 0.863 54 R HN 0.610 nan 8.270 nan 0.000 0.442 55 Q N 1.144 120.754 119.800 -0.318 0.000 2.297 55 Q HA -0.173 4.154 4.340 -0.023 0.000 0.208 55 Q C 1.594 177.546 176.000 -0.079 0.000 0.981 55 Q CA 1.556 57.276 55.803 -0.137 0.000 0.876 55 Q CB -0.203 28.479 28.738 -0.095 0.000 0.921 55 Q HN 0.462 nan 8.270 nan 0.000 0.446 56 L N 1.044 122.208 121.223 -0.098 0.000 2.591 56 L HA 0.188 4.514 4.340 -0.023 0.000 0.228 56 L C 0.913 177.785 176.870 0.004 0.000 1.133 56 L CA -0.128 54.688 54.840 -0.040 0.000 0.880 56 L CB 0.329 42.361 42.059 -0.044 0.000 1.033 56 L HN 0.010 nan 8.230 nan 0.000 0.450 57 S N -0.637 115.072 115.700 0.015 0.000 2.438 57 S HA 0.170 4.626 4.470 -0.023 0.000 0.316 57 S C 1.194 175.873 174.600 0.131 0.000 1.084 57 S CA -0.492 57.769 58.200 0.101 0.000 1.107 57 S CB 1.231 64.542 63.200 0.186 0.000 0.981 57 S HN 0.304 nan 8.310 nan 0.000 0.466 58 S N 2.993 118.755 115.700 0.104 0.000 2.481 58 S HA -0.074 4.383 4.470 -0.023 0.000 0.231 58 S C 1.322 175.986 174.600 0.106 0.000 0.996 58 S CA 1.038 59.294 58.200 0.092 0.000 0.942 58 S CB -0.610 62.629 63.200 0.064 0.000 0.768 58 S HN 0.829 nan 8.310 nan 0.000 0.520 59 T N -2.260 112.375 114.554 0.136 0.000 3.069 59 T HA 0.246 4.582 4.350 -0.023 0.000 0.252 59 T C 0.121 174.921 174.700 0.168 0.000 1.053 59 T CA -0.617 61.559 62.100 0.126 0.000 0.964 59 T CB -0.633 68.302 68.868 0.112 0.000 1.005 59 T HN 0.436 nan 8.240 nan 0.000 0.532 60 Y N 3.144 123.499 120.300 0.093 0.000 2.425 60 Y HA 0.471 5.007 4.550 -0.023 0.000 0.331 60 Y C -0.002 175.944 175.900 0.076 0.000 1.157 60 Y CA -1.172 56.995 58.100 0.110 0.000 1.372 60 Y CB 0.475 38.996 38.460 0.102 0.000 1.253 60 Y HN 0.026 nan 8.280 nan 0.000 0.536 61 R N 4.868 124.968 120.500 -0.668 0.000 2.502 61 R HA 0.171 4.497 4.340 -0.023 0.000 0.300 61 R C -1.463 174.352 176.300 -0.809 0.000 0.984 61 R CA -1.035 54.705 56.100 -0.600 0.000 0.882 61 R CB 1.201 31.365 30.300 -0.227 0.000 1.180 61 R HN 0.663 nan 8.270 nan 0.000 0.444 62 D N 3.020 122.992 120.400 -0.714 0.000 2.390 62 D HA 0.042 4.668 4.640 -0.023 0.000 0.249 62 D C 0.568 176.793 176.300 -0.125 0.000 1.144 62 D CA 0.036 53.840 54.000 -0.326 0.000 0.880 62 D CB 1.207 41.957 40.800 -0.084 0.000 1.182 62 D HN 0.498 nan 8.370 nan 0.000 0.451 63 L N 3.447 124.652 121.223 -0.029 0.000 2.607 63 L HA 0.199 4.525 4.340 -0.023 0.000 0.228 63 L C 0.915 177.799 176.870 0.024 0.000 1.123 63 L CA -0.122 54.720 54.840 0.003 0.000 0.890 63 L CB -0.045 42.035 42.059 0.035 0.000 1.103 63 L HN 0.473 nan 8.230 nan 0.000 0.468 64 R N 0.917 121.439 120.500 0.036 0.000 3.333 64 R HA -0.183 4.144 4.340 -0.023 0.000 0.256 64 R C -0.661 175.667 176.300 0.048 0.000 1.010 64 R CA 0.707 56.833 56.100 0.043 0.000 0.680 64 R CB -1.699 28.616 30.300 0.026 0.000 1.102 64 R HN 0.322 nan 8.270 nan 0.000 0.440 65 K N -0.499 119.939 120.400 0.064 0.000 2.513 65 K HA 0.373 4.679 4.320 -0.023 0.000 0.251 65 K C 0.232 176.884 176.600 0.086 0.000 0.939 65 K CA -0.269 56.057 56.287 0.066 0.000 0.793 65 K CB 2.260 34.798 32.500 0.062 0.000 1.241 65 K HN 0.170 nan 8.250 nan 0.000 0.431 66 G N 0.810 109.659 108.800 0.080 0.000 2.572 66 G HA2 0.499 4.446 3.960 -0.023 0.000 0.261 66 G HA3 0.499 4.446 3.960 -0.023 0.000 0.261 66 G C -1.020 173.953 174.900 0.121 0.000 1.197 66 G CA -0.346 44.814 45.100 0.101 0.000 0.870 66 G HN 0.324 nan 8.290 nan 0.000 0.548 67 V N 0.699 120.715 119.914 0.171 0.000 3.048 67 V HA 0.733 4.839 4.120 -0.023 0.000 0.303 67 V C -2.042 174.178 176.094 0.210 0.000 1.214 67 V CA -0.930 61.479 62.300 0.182 0.000 0.984 67 V CB 2.024 33.988 31.823 0.235 0.000 1.054 67 V HN 0.945 nan 8.190 nan 0.000 0.430 68 Y N 4.905 125.130 120.300 -0.126 0.000 2.433 68 Y HA 0.805 5.342 4.550 -0.022 0.000 0.337 68 Y C -1.656 173.884 175.900 -0.601 0.000 1.026 68 Y CA -0.753 57.160 58.100 -0.311 0.000 1.037 68 Y CB 2.281 40.635 38.460 -0.177 0.000 1.245 68 Y HN 0.462 nan 8.280 nan 0.000 0.443 69 V N 8.573 127.504 119.914 -1.637 0.000 2.447 69 V HA 0.477 4.584 4.120 -0.023 0.000 0.292 69 V C -2.604 172.532 176.094 -1.598 0.000 1.021 69 V CA -1.487 59.811 62.300 -1.671 0.000 0.850 69 V CB 1.907 32.684 31.823 -1.743 0.000 1.005 69 V HN 0.679 nan 8.190 nan 0.000 0.426 70 P HA 0.498 nan 4.420 nan 0.000 0.300 70 P C -1.359 175.576 177.300 -0.610 0.000 1.326 70 P CA -0.335 62.316 63.100 -0.748 0.000 0.844 70 P CB 1.655 33.052 31.700 -0.504 0.000 0.992 71 Y N 0.335 120.523 120.300 -0.186 0.000 2.771 71 Y HA 0.252 4.790 4.550 -0.020 0.000 0.359 71 Y C 2.499 178.376 175.900 -0.039 0.000 1.247 71 Y CA -0.169 57.886 58.100 -0.075 0.000 1.324 71 Y CB -0.432 38.035 38.460 0.011 0.000 1.539 71 Y HN 0.180 nan 8.280 nan 0.000 0.698 72 T N -0.418 114.247 114.554 0.185 0.000 2.788 72 T HA -0.138 4.198 4.350 -0.023 0.000 0.268 72 T C 0.123 174.871 174.700 0.079 0.000 1.044 72 T CA 1.468 63.617 62.100 0.081 0.000 1.139 72 T CB -0.185 68.713 68.868 0.050 0.000 0.867 72 T HN 0.328 nan 8.240 nan 0.000 0.454 73 Q N -0.691 119.180 119.800 0.119 0.000 2.280 73 Q HA 0.492 4.818 4.340 -0.023 0.000 0.259 73 Q C -0.743 175.352 176.000 0.159 0.000 0.964 73 Q CA 0.302 56.170 55.803 0.108 0.000 0.844 73 Q CB 1.517 30.300 28.738 0.076 0.000 1.334 73 Q HN 0.427 nan 8.270 nan 0.000 0.423 74 G N 2.729 111.633 108.800 0.174 0.000 2.697 74 G HA2 0.235 4.181 3.960 -0.023 0.000 0.686 74 G HA3 0.235 4.181 3.960 -0.023 0.000 0.686 74 G C -1.499 173.568 174.900 0.277 0.000 1.179 74 G CA -0.289 44.955 45.100 0.240 0.000 0.765 74 G HN 0.879 nan 8.290 nan 0.000 0.649 75 K N -0.226 120.313 120.400 0.232 0.000 2.615 75 K HA 0.804 5.110 4.320 -0.023 0.000 0.291 75 K C -0.799 175.828 176.600 0.045 0.000 1.017 75 K CA -1.073 55.229 56.287 0.026 0.000 0.882 75 K CB 1.601 34.076 32.500 -0.042 0.000 1.522 75 K HN 1.687 nan 8.250 nan 0.000 0.412 76 W N 0.040 121.260 121.300 -0.133 0.000 3.137 76 W HA 0.564 5.210 4.660 -0.022 0.000 0.324 76 W C -1.606 174.914 176.519 0.001 0.000 1.253 76 W CA -0.647 56.619 57.345 -0.132 0.000 1.183 76 W CB 1.085 30.289 29.460 -0.426 0.000 1.424 76 W HN 0.670 nan 8.180 nan 0.000 0.566 77 E N 0.565 121.079 120.200 0.523 0.000 2.256 77 E HA 0.736 5.073 4.350 -0.023 0.000 0.267 77 E C -0.141 176.738 176.600 0.464 0.000 0.892 77 E CA -0.682 55.987 56.400 0.448 0.000 0.775 77 E CB 2.724 32.581 29.700 0.262 0.000 1.207 77 E HN 0.712 nan 8.360 nan 0.000 0.420 78 G N 1.051 110.093 108.800 0.402 0.000 2.619 78 G HA2 0.401 4.347 3.960 -0.023 0.000 0.305 78 G HA3 0.401 4.347 3.960 -0.023 0.000 0.305 78 G C -1.448 173.567 174.900 0.192 0.000 1.330 78 G CA -0.689 44.560 45.100 0.249 0.000 0.789 78 G HN 0.405 nan 8.290 nan 0.000 0.487 79 E N -0.088 120.194 120.200 0.137 0.000 2.210 79 E HA 0.473 4.809 4.350 -0.023 0.000 0.266 79 E C -0.544 176.149 176.600 0.155 0.000 0.883 79 E CA -0.579 55.902 56.400 0.135 0.000 0.761 79 E CB 2.683 32.451 29.700 0.113 0.000 1.156 79 E HN 0.276 nan 8.360 nan 0.000 0.412 80 L N 1.892 123.207 121.223 0.154 0.000 2.418 80 L HA 0.676 5.002 4.340 -0.023 0.000 0.265 80 L C 0.676 177.649 176.870 0.172 0.000 1.143 80 L CA -0.045 54.889 54.840 0.157 0.000 0.809 80 L CB 0.919 43.056 42.059 0.129 0.000 1.124 80 L HN 0.734 nan 8.230 nan 0.000 0.456 81 G N 0.096 109.008 108.800 0.186 0.000 2.451 81 G HA2 0.503 4.449 3.960 -0.023 0.000 0.292 81 G HA3 0.503 4.449 3.960 -0.023 0.000 0.292 81 G C -1.244 173.756 174.900 0.167 0.000 1.427 81 G CA -0.127 45.065 45.100 0.153 0.000 0.792 81 G HN 0.615 nan 8.290 nan 0.000 0.498 82 T N -1.916 112.695 114.554 0.095 0.000 2.916 82 T HA 0.824 5.160 4.350 -0.023 0.000 0.292 82 T C -1.293 173.522 174.700 0.192 0.000 1.064 82 T CA -0.586 61.598 62.100 0.139 0.000 1.011 82 T CB 2.936 71.848 68.868 0.074 0.000 1.152 82 T HN 0.713 nan 8.240 nan 0.000 0.510 83 D N -0.442 120.082 120.400 0.206 0.000 2.725 83 D HA 0.291 4.918 4.640 -0.023 0.000 0.292 83 D C -1.111 175.290 176.300 0.169 0.000 1.288 83 D CA -0.632 53.502 54.000 0.223 0.000 0.784 83 D CB 1.595 42.594 40.800 0.331 0.000 1.308 83 D HN 0.691 nan 8.370 nan 0.000 0.429 84 L N 1.005 122.315 121.223 0.146 0.000 2.331 84 L HA 0.505 4.832 4.340 -0.023 0.000 0.278 84 L C -0.155 176.788 176.870 0.122 0.000 1.106 84 L CA -0.560 54.347 54.840 0.113 0.000 0.824 84 L CB 1.080 43.192 42.059 0.089 0.000 1.142 84 L HN 0.073 nan 8.230 nan 0.000 0.443 85 V N 2.154 122.146 119.914 0.130 0.000 2.656 85 V HA 0.539 4.645 4.120 -0.023 0.000 0.307 85 V C -0.240 175.922 176.094 0.113 0.000 1.051 85 V CA -0.430 61.954 62.300 0.140 0.000 0.893 85 V CB 2.017 33.973 31.823 0.222 0.000 0.999 85 V HN 0.832 nan 8.190 nan 0.000 0.426 86 S N 3.874 119.615 115.700 0.068 0.000 2.599 86 S HA 0.744 5.200 4.470 -0.023 0.000 0.287 86 S C -0.743 173.870 174.600 0.021 0.000 1.105 86 S CA -0.582 57.648 58.200 0.049 0.000 0.899 86 S CB 1.979 65.196 63.200 0.028 0.000 1.100 86 S HN 0.570 nan 8.310 nan 0.000 0.482 87 I N 2.653 123.236 120.570 0.021 0.000 2.464 87 I HA 0.268 4.424 4.170 -0.023 0.000 0.277 87 I C -2.086 174.026 176.117 -0.009 0.000 1.040 87 I CA -2.168 59.139 61.300 0.011 0.000 1.153 87 I CB 1.707 39.723 38.000 0.027 0.000 1.274 87 I HN 0.379 nan 8.210 nan 0.000 0.469 88 P HA -0.210 nan 4.420 nan 0.000 0.217 88 P C 0.689 177.793 177.300 -0.327 0.000 1.158 88 P CA 1.631 64.614 63.100 -0.194 0.000 0.887 88 P CB 0.034 31.599 31.700 -0.225 0.000 0.792 89 H N -1.446 117.644 119.070 0.033 0.000 2.591 89 H HA 0.468 5.025 4.556 0.001 0.000 0.302 89 H C 1.044 176.394 175.328 0.036 0.000 1.163 89 H CA 0.146 56.214 56.048 0.034 0.000 1.049 89 H CB -0.144 29.639 29.762 0.034 0.000 1.543 89 H HN 0.135 nan 8.280 nan 0.000 0.523 90 G N 0.985 109.830 108.800 0.076 0.000 3.183 90 G HA2 0.287 4.233 3.960 -0.023 0.000 0.247 90 G HA3 0.287 4.233 3.960 -0.023 0.000 0.247 90 G C -2.538 172.394 174.900 0.053 0.000 1.211 90 G CA -1.179 43.967 45.100 0.076 0.000 0.835 90 G HN -0.060 nan 8.290 nan 0.000 0.604 91 P HA 0.086 nan 4.420 nan 0.000 0.269 91 P C -0.747 176.564 177.300 0.018 0.000 1.209 91 P CA -0.091 63.030 63.100 0.035 0.000 0.776 91 P CB 0.843 32.559 31.700 0.026 0.000 0.876 92 N N 2.431 121.138 118.700 0.012 0.000 3.050 92 N HA 0.232 4.959 4.740 -0.023 0.000 0.289 92 N C -0.472 175.039 175.510 0.002 0.000 1.209 92 N CA -0.257 52.795 53.050 0.003 0.000 1.154 92 N CB -0.846 37.642 38.487 0.002 0.000 1.444 92 N HN 0.229 nan 8.380 nan 0.000 0.529 93 V N -1.680 118.234 119.914 0.000 0.000 3.206 93 V HA 0.736 4.842 4.120 -0.023 0.000 0.305 93 V C -0.283 175.811 176.094 -0.001 0.000 1.257 93 V CA -0.847 61.450 62.300 -0.004 0.000 1.057 93 V CB 1.803 33.615 31.823 -0.018 0.000 1.075 93 V HN 0.129 nan 8.190 nan 0.000 0.443 94 T N 1.603 116.155 114.554 -0.003 0.000 2.921 94 T HA 0.775 5.111 4.350 -0.023 0.000 0.297 94 T C -0.650 174.044 174.700 -0.009 0.000 1.013 94 T CA -0.264 61.841 62.100 0.009 0.000 0.990 94 T CB 1.511 70.391 68.868 0.019 0.000 1.023 94 T HN 1.709 nan 8.240 nan 0.000 0.447 95 V N 1.115 121.025 119.914 -0.007 0.000 2.962 95 V HA 0.756 4.862 4.120 -0.023 0.000 0.313 95 V C -0.523 175.575 176.094 0.007 0.000 1.099 95 V CA -1.541 60.732 62.300 -0.045 0.000 0.971 95 V CB 2.031 33.753 31.823 -0.168 0.000 1.028 95 V HN 0.847 nan 8.190 nan 0.000 0.430 96 R N 2.202 122.701 120.500 -0.002 0.000 2.202 96 R HA 0.781 5.107 4.340 -0.023 0.000 0.334 96 R C -0.229 176.097 176.300 0.043 0.000 1.036 96 R CA 0.415 56.539 56.100 0.040 0.000 0.878 96 R CB 0.707 31.023 30.300 0.028 0.000 1.067 96 R HN 1.268 nan 8.270 nan 0.000 0.457 97 A N 4.067 126.962 122.820 0.125 0.000 2.423 97 A HA 0.385 4.691 4.320 -0.023 0.000 0.304 97 A C -0.921 176.806 177.584 0.240 0.000 1.104 97 A CA -1.028 51.113 52.037 0.174 0.000 0.757 97 A CB 1.219 20.404 19.000 0.307 0.000 1.313 97 A HN 0.907 nan 8.150 nan 0.000 0.423 98 N N -0.170 118.674 118.700 0.239 0.000 2.513 98 N HA 0.469 5.195 4.740 -0.023 0.000 0.268 98 N C -1.011 174.690 175.510 0.320 0.000 1.180 98 N CA 0.444 53.633 53.050 0.231 0.000 0.948 98 N CB 0.495 39.098 38.487 0.192 0.000 1.083 98 N HN 0.496 nan 8.380 nan 0.000 0.455 99 I N 1.035 121.734 120.570 0.215 0.000 2.534 99 I HA 0.353 4.510 4.170 -0.023 0.000 0.288 99 I C -0.679 175.459 176.117 0.035 0.000 1.077 99 I CA -0.982 60.355 61.300 0.061 0.000 1.051 99 I CB 2.029 40.008 38.000 -0.036 0.000 1.234 99 I HN 0.449 nan 8.210 nan 0.000 0.425 100 A N 5.011 127.779 122.820 -0.087 0.000 2.366 100 A HA 0.746 5.052 4.320 -0.023 0.000 0.322 100 A C 0.356 177.819 177.584 -0.203 0.000 1.397 100 A CA -0.438 51.556 52.037 -0.071 0.000 0.984 100 A CB 0.306 19.275 19.000 -0.051 0.000 1.149 100 A HN 0.812 nan 8.150 nan 0.000 0.540 101 A N 3.888 126.693 122.820 -0.024 0.000 2.438 101 A HA 0.495 4.801 4.320 -0.023 0.000 0.280 101 A C 0.184 177.721 177.584 -0.079 0.000 1.160 101 A CA -0.179 51.857 52.037 -0.002 0.000 0.821 101 A CB -0.449 18.593 19.000 0.070 0.000 1.101 101 A HN 0.766 nan 8.150 nan 0.000 0.515 102 I N 3.634 124.106 120.570 -0.164 0.000 2.452 102 I HA 0.067 4.223 4.170 -0.023 0.000 0.287 102 I C 1.618 177.737 176.117 0.004 0.000 1.079 102 I CA 0.293 61.517 61.300 -0.127 0.000 1.387 102 I CB 1.070 38.949 38.000 -0.201 0.000 1.404 102 I HN 0.880 nan 8.210 nan 0.000 0.522 103 T N 1.379 115.968 114.554 0.058 0.000 3.034 103 T HA 0.245 4.581 4.350 -0.023 0.000 0.248 103 T C 0.527 175.281 174.700 0.089 0.000 1.040 103 T CA -0.011 62.113 62.100 0.041 0.000 1.107 103 T CB 0.217 69.108 68.868 0.039 0.000 0.932 103 T HN 0.555 nan 8.240 nan 0.000 0.474 104 E N 1.092 121.386 120.200 0.157 0.000 2.314 104 E HA 0.618 4.954 4.350 -0.023 0.000 0.272 104 E C -1.332 175.426 176.600 0.263 0.000 0.884 104 E CA -0.873 55.639 56.400 0.187 0.000 0.753 104 E CB 2.383 32.170 29.700 0.145 0.000 1.213 104 E HN 0.418 nan 8.360 nan 0.000 0.432 105 S N 1.080 116.957 115.700 0.295 0.000 2.556 105 S HA 0.600 5.057 4.470 -0.023 0.000 0.271 105 S C -1.572 173.206 174.600 0.297 0.000 1.135 105 S CA -1.026 57.359 58.200 0.308 0.000 0.858 105 S CB 2.097 65.492 63.200 0.324 0.000 1.114 105 S HN 0.494 nan 8.310 nan 0.000 0.468 106 D N 0.439 121.000 120.400 0.268 0.000 2.575 106 D HA 0.425 5.051 4.640 -0.023 0.000 0.250 106 D C -0.770 175.680 176.300 0.249 0.000 1.279 106 D CA -0.457 53.687 54.000 0.239 0.000 0.925 106 D CB 0.699 41.608 40.800 0.181 0.000 1.261 106 D HN 0.706 nan 8.370 nan 0.000 0.567 107 K N 2.215 122.771 120.400 0.260 0.000 3.069 107 K HA -0.262 4.044 4.320 -0.023 0.000 0.267 107 K C 0.039 176.775 176.600 0.227 0.000 1.082 107 K CA 0.591 57.017 56.287 0.231 0.000 0.782 107 K CB -1.304 31.302 32.500 0.175 0.000 1.230 107 K HN 0.472 nan 8.250 nan 0.000 0.488 108 F N 0.291 120.271 119.950 0.051 0.000 2.289 108 F HA 0.258 4.773 4.527 -0.019 0.000 0.280 108 F C 0.689 176.418 175.800 -0.120 0.000 1.045 108 F CA 0.038 57.990 58.000 -0.081 0.000 1.236 108 F CB 0.260 39.130 39.000 -0.217 0.000 1.116 108 F HN -0.057 nan 8.300 nan 0.000 0.550 109 F N 2.095 121.981 119.950 -0.106 0.000 2.518 109 F HA 0.252 4.763 4.527 -0.026 0.000 0.359 109 F C 0.122 175.749 175.800 -0.288 0.000 1.118 109 F CA -0.086 57.661 58.000 -0.422 0.000 1.287 109 F CB 0.214 38.988 39.000 -0.377 0.000 1.132 109 F HN -0.237 nan 8.300 nan 0.000 0.587 110 I N 2.416 122.711 120.570 -0.459 0.000 2.377 110 I HA 0.136 4.292 4.170 -0.023 0.000 0.293 110 I C 0.020 175.696 176.117 -0.735 0.000 0.987 110 I CA -0.641 60.360 61.300 -0.499 0.000 1.185 110 I CB 1.419 39.174 38.000 -0.408 0.000 1.341 110 I HN 0.590 nan 8.210 nan 0.000 0.455 111 N N 4.697 122.699 118.700 -1.163 0.000 2.434 111 N HA 0.076 4.802 4.740 -0.023 0.000 0.268 111 N C 1.019 176.190 175.510 -0.566 0.000 1.256 111 N CA 0.917 53.254 53.050 -1.188 0.000 0.914 111 N CB 0.390 38.074 38.487 -1.339 0.000 1.088 111 N HN 0.998 nan 8.380 nan 0.000 0.478 112 G N 1.846 110.383 108.800 -0.438 0.000 2.179 112 G HA2 -0.356 3.590 3.960 -0.023 0.000 0.260 112 G HA3 -0.356 3.590 3.960 -0.023 0.000 0.260 112 G C 0.967 175.693 174.900 -0.291 0.000 0.977 112 G CA 0.586 45.504 45.100 -0.303 0.000 0.641 112 G HN 0.748 nan 8.290 nan 0.000 0.533 113 S N 0.106 115.559 115.700 -0.412 0.000 2.402 113 S HA -0.046 4.410 4.470 -0.023 0.000 0.229 113 S C 1.353 175.780 174.600 -0.289 0.000 1.021 113 S CA 1.496 59.475 58.200 -0.369 0.000 0.974 113 S CB -0.229 62.524 63.200 -0.745 0.000 0.800 113 S HN 1.748 nan 8.310 nan 0.000 0.484 114 N N 0.285 118.722 118.700 -0.437 0.000 2.882 114 N HA -0.111 4.615 4.740 -0.023 0.000 0.249 114 N C -0.564 174.621 175.510 -0.542 0.000 1.079 114 N CA 1.295 54.099 53.050 -0.411 0.000 0.800 114 N CB -1.803 36.539 38.487 -0.241 0.000 1.124 114 N HN 0.873 nan 8.380 nan 0.000 0.557 115 W N -0.864 120.180 121.300 -0.427 0.000 2.844 115 W HA 0.690 5.327 4.660 -0.037 0.000 0.340 115 W C 0.039 176.467 176.519 -0.150 0.000 1.093 115 W CA -0.690 56.435 57.345 -0.366 0.000 1.212 115 W CB 0.632 29.939 29.460 -0.256 0.000 1.422 115 W HN -0.070 nan 8.180 nan 0.000 0.515 116 E N 1.398 121.741 120.200 0.238 0.000 2.562 116 E HA 0.341 4.677 4.350 -0.023 0.000 0.214 116 E C 0.652 177.503 176.600 0.418 0.000 0.979 116 E CA 0.087 56.606 56.400 0.199 0.000 1.002 116 E CB 1.447 31.170 29.700 0.038 0.000 1.048 116 E HN 0.620 nan 8.360 nan 0.000 0.488 117 G N 0.053 109.140 108.800 0.478 0.000 2.663 117 G HA2 0.649 4.596 3.960 -0.023 0.000 0.299 117 G HA3 0.649 4.596 3.960 -0.023 0.000 0.299 117 G C -1.727 173.302 174.900 0.215 0.000 1.372 117 G CA -0.679 44.611 45.100 0.318 0.000 0.781 117 G HN 0.067 nan 8.290 nan 0.000 0.491 118 I N -0.422 120.226 120.570 0.130 0.000 2.686 118 I HA 0.631 4.787 4.170 -0.023 0.000 0.295 118 I C -1.639 174.584 176.117 0.176 0.000 1.114 118 I CA -1.195 60.147 61.300 0.070 0.000 1.038 118 I CB 2.201 40.312 38.000 0.184 0.000 1.238 118 I HN 0.432 nan 8.210 nan 0.000 0.420 119 L N 7.693 128.965 121.223 0.083 0.000 2.313 119 L HA 0.604 4.931 4.340 -0.023 0.000 0.273 119 L C 0.048 176.936 176.870 0.029 0.000 1.028 119 L CA -0.094 54.786 54.840 0.066 0.000 0.871 119 L CB 0.874 42.839 42.059 -0.158 0.000 1.242 119 L HN 0.629 nan 8.230 nan 0.000 0.434 120 G N 4.975 113.853 108.800 0.131 0.000 2.367 120 G HA2 0.315 4.261 3.960 -0.023 0.000 0.280 120 G HA3 0.315 4.261 3.960 -0.023 0.000 0.280 120 G C 0.529 175.460 174.900 0.053 0.000 1.175 120 G CA -0.336 44.833 45.100 0.114 0.000 1.001 120 G HN 0.730 nan 8.290 nan 0.000 0.437 121 L N 1.995 123.211 121.223 -0.013 0.000 2.592 121 L HA 0.236 4.562 4.340 -0.023 0.000 0.227 121 L C 1.938 178.813 176.870 0.008 0.000 1.127 121 L CA -0.142 54.651 54.840 -0.078 0.000 0.884 121 L CB -0.114 41.734 42.059 -0.351 0.000 1.065 121 L HN 0.585 nan 8.230 nan 0.000 0.457 122 A N -0.877 121.932 122.820 -0.019 0.000 2.260 122 A HA 0.366 4.673 4.320 -0.023 0.000 0.278 122 A C -0.586 176.778 177.584 -0.367 0.000 1.269 122 A CA -0.199 51.652 52.037 -0.310 0.000 0.824 122 A CB 0.009 18.906 19.000 -0.172 0.000 1.238 122 A HN 0.100 nan 8.150 nan 0.000 0.507 123 Y N -1.454 118.751 120.300 -0.160 0.000 2.298 123 Y HA 0.384 4.921 4.550 -0.021 0.000 0.329 123 Y C 1.704 177.593 175.900 -0.018 0.000 1.293 123 Y CA 0.295 58.364 58.100 -0.051 0.000 1.388 123 Y CB 0.622 39.056 38.460 -0.044 0.000 1.309 123 Y HN 0.671 nan 8.280 nan 0.000 0.544 124 A N 0.766 123.703 122.820 0.194 0.000 1.986 124 A HA -0.271 4.035 4.320 -0.023 0.000 0.220 124 A C 2.029 179.661 177.584 0.081 0.000 1.171 124 A CA 1.995 54.100 52.037 0.113 0.000 0.640 124 A CB -0.851 18.213 19.000 0.106 0.000 0.811 124 A HN 0.969 nan 8.150 nan 0.000 0.451 125 E N 0.235 120.495 120.200 0.102 0.000 2.130 125 E HA -0.203 4.134 4.350 -0.023 0.000 0.196 125 E C 1.567 178.193 176.600 0.042 0.000 0.998 125 E CA 1.674 58.118 56.400 0.073 0.000 0.806 125 E CB -0.293 29.470 29.700 0.104 0.000 0.738 125 E HN 0.837 nan 8.360 nan 0.000 0.459 126 I N -2.367 118.196 120.570 -0.011 0.000 3.928 126 I HA 0.393 4.549 4.170 -0.023 0.000 0.335 126 I C 0.518 176.576 176.117 -0.098 0.000 1.325 126 I CA -0.544 60.687 61.300 -0.114 0.000 1.107 126 I CB 0.325 38.093 38.000 -0.387 0.000 1.014 126 I HN -0.061 nan 8.210 nan 0.000 0.400 127 A N 1.989 124.788 122.820 -0.034 0.000 2.371 127 A HA 0.625 4.931 4.320 -0.023 0.000 0.257 127 A C 0.067 177.636 177.584 -0.026 0.000 1.089 127 A CA -0.344 51.685 52.037 -0.012 0.000 0.794 127 A CB 0.441 19.465 19.000 0.041 0.000 1.029 127 A HN 0.324 nan 8.150 nan 0.000 0.488 128 R N 1.583 122.060 120.500 -0.039 0.000 2.664 128 R HA 0.392 4.718 4.340 -0.023 0.000 0.286 128 R C -2.271 174.040 176.300 0.019 0.000 0.967 128 R CA -2.357 53.714 56.100 -0.048 0.000 0.933 128 R CB 0.485 30.692 30.300 -0.155 0.000 1.146 128 R HN 0.385 nan 8.270 nan 0.000 0.468 129 P HA -0.136 nan 4.420 nan 0.000 0.217 129 P C -0.452 176.855 177.300 0.010 0.000 1.150 129 P CA 1.490 64.602 63.100 0.021 0.000 0.832 129 P CB 0.338 32.062 31.700 0.040 0.000 0.787 130 D N -3.630 116.781 120.400 0.018 0.000 2.759 130 D HA 0.080 4.706 4.640 -0.023 0.000 0.321 130 D C -0.426 175.888 176.300 0.023 0.000 1.267 130 D CA -0.672 53.337 54.000 0.015 0.000 0.933 130 D CB -0.534 40.276 40.800 0.017 0.000 1.431 130 D HN -0.186 nan 8.370 nan 0.000 0.504 131 D N -1.271 119.143 120.400 0.023 0.000 2.371 131 D HA -0.046 4.580 4.640 -0.023 0.000 0.234 131 D C 1.066 177.388 176.300 0.038 0.000 1.049 131 D CA 0.697 54.717 54.000 0.033 0.000 0.907 131 D CB -0.271 40.547 40.800 0.030 0.000 0.891 131 D HN 0.263 nan 8.370 nan 0.000 0.531 132 S N -0.744 114.977 115.700 0.035 0.000 2.558 132 S HA 0.035 4.491 4.470 -0.023 0.000 0.217 132 S C 0.755 175.382 174.600 0.045 0.000 0.975 132 S CA -0.630 57.592 58.200 0.035 0.000 0.912 132 S CB -0.332 62.885 63.200 0.029 0.000 0.776 132 S HN 0.224 nan 8.310 nan 0.000 0.526 133 L N 3.489 124.745 121.223 0.055 0.000 2.356 133 L HA 0.392 4.718 4.340 -0.023 0.000 0.282 133 L C 0.180 177.098 176.870 0.081 0.000 1.132 133 L CA -0.362 54.521 54.840 0.072 0.000 0.923 133 L CB -0.105 42.005 42.059 0.083 0.000 1.278 133 L HN 0.300 nan 8.230 nan 0.000 0.436 134 E N 5.921 126.165 120.200 0.073 0.000 2.585 134 E HA 0.025 4.362 4.350 -0.023 0.000 0.252 134 E C -2.095 174.563 176.600 0.096 0.000 0.981 134 E CA -1.203 55.240 56.400 0.071 0.000 0.943 134 E CB 0.520 30.247 29.700 0.045 0.000 0.923 134 E HN 0.434 nan 8.360 nan 0.000 0.486 135 P HA -0.043 nan 4.420 nan 0.000 0.272 135 P C -0.013 177.368 177.300 0.135 0.000 1.230 135 P CA -0.204 62.981 63.100 0.142 0.000 0.788 135 P CB 0.370 32.141 31.700 0.119 0.000 0.949 136 F N 1.488 121.453 119.950 0.026 0.000 2.065 136 F HA -0.241 4.274 4.527 -0.020 0.000 0.298 136 F C 2.008 177.772 175.800 -0.061 0.000 1.112 136 F CA 1.582 59.539 58.000 -0.071 0.000 1.212 136 F CB -0.773 38.081 39.000 -0.242 0.000 0.975 136 F HN 0.202 nan 8.300 nan 0.000 0.476 137 F N 1.328 121.207 119.950 -0.119 0.000 2.202 137 F HA -0.223 4.289 4.527 -0.025 0.000 0.301 137 F C 2.367 178.054 175.800 -0.188 0.000 1.082 137 F CA 2.052 59.935 58.000 -0.196 0.000 1.313 137 F CB -0.598 38.364 39.000 -0.064 0.000 1.024 137 F HN 0.064 nan 8.300 nan 0.000 0.495 138 D N -0.874 119.532 120.400 0.010 0.000 2.117 138 D HA -0.150 4.476 4.640 -0.023 0.000 0.197 138 D C 2.358 178.564 176.300 -0.156 0.000 0.987 138 D CA 1.635 55.627 54.000 -0.014 0.000 0.829 138 D CB -0.153 40.679 40.800 0.054 0.000 0.961 138 D HN 0.251 nan 8.370 nan 0.000 0.460 139 S N 1.003 116.564 115.700 -0.231 0.000 2.368 139 S HA -0.143 4.313 4.470 -0.023 0.000 0.225 139 S C 1.937 176.309 174.600 -0.380 0.000 1.030 139 S CA 0.393 58.432 58.200 -0.267 0.000 0.999 139 S CB -0.261 62.776 63.200 -0.272 0.000 0.844 139 S HN 0.155 nan 8.310 nan 0.000 0.459 140 L N 1.961 122.811 121.223 -0.622 0.000 1.989 140 L HA -0.054 4.272 4.340 -0.023 0.000 0.211 140 L C 2.208 178.804 176.870 -0.457 0.000 1.071 140 L CA 1.703 56.156 54.840 -0.645 0.000 0.749 140 L CB -0.794 40.695 42.059 -0.950 0.000 0.890 140 L HN 0.135 nan 8.230 nan 0.000 0.431 141 V N -0.217 119.424 119.914 -0.456 0.000 2.358 141 V HA -0.274 3.832 4.120 -0.023 0.000 0.246 141 V C 2.600 178.578 176.094 -0.195 0.000 1.047 141 V CA 2.050 64.180 62.300 -0.282 0.000 1.035 141 V CB -0.648 31.074 31.823 -0.168 0.000 0.658 141 V HN 0.470 nan 8.190 nan 0.000 0.452 142 K N -0.377 119.919 120.400 -0.174 0.000 2.057 142 K HA -0.173 4.133 4.320 -0.023 0.000 0.206 142 K C 2.208 178.719 176.600 -0.148 0.000 1.050 142 K CA 1.449 57.655 56.287 -0.134 0.000 0.935 142 K CB -0.163 32.278 32.500 -0.099 0.000 0.715 142 K HN 0.528 nan 8.250 nan 0.000 0.439 143 Q N 0.187 119.891 119.800 -0.161 0.000 2.212 143 Q HA -0.037 4.289 4.340 -0.023 0.000 0.199 143 Q C 1.111 177.039 176.000 -0.120 0.000 0.950 143 Q CA 1.075 56.799 55.803 -0.131 0.000 0.863 143 Q CB 0.349 29.011 28.738 -0.126 0.000 0.944 143 Q HN 0.368 nan 8.270 nan 0.000 0.465 144 T N -3.380 111.088 114.554 -0.144 0.000 2.844 144 T HA 0.249 4.586 4.350 -0.023 0.000 0.274 144 T C 0.078 174.704 174.700 -0.123 0.000 0.991 144 T CA -0.702 61.352 62.100 -0.076 0.000 0.983 144 T CB 0.808 69.635 68.868 -0.069 0.000 1.310 144 T HN 0.019 nan 8.240 nan 0.000 0.596 145 H N -1.141 117.895 119.070 -0.057 0.000 2.505 145 H HA 0.490 5.032 4.556 -0.023 0.000 0.289 145 H C 0.047 175.355 175.328 -0.032 0.000 1.052 145 H CA -0.212 55.814 56.048 -0.037 0.000 1.156 145 H CB -0.177 29.573 29.762 -0.020 0.000 1.507 145 H HN 0.264 nan 8.280 nan 0.000 0.548 146 V N 3.001 122.923 119.914 0.013 0.000 2.529 146 V HA 0.058 4.164 4.120 -0.023 0.000 0.292 146 V C -1.813 174.287 176.094 0.010 0.000 1.028 146 V CA -1.488 60.812 62.300 -0.000 0.000 1.074 146 V CB 0.764 32.541 31.823 -0.077 0.000 0.958 146 V HN 0.226 nan 8.190 nan 0.000 0.481 147 P HA 0.034 nan 4.420 nan 0.000 0.265 147 P C -0.067 177.338 177.300 0.175 0.000 1.193 147 P CA -0.169 62.993 63.100 0.102 0.000 0.765 147 P CB 0.233 31.999 31.700 0.110 0.000 0.823 148 N N 3.755 122.568 118.700 0.188 0.000 2.814 148 N HA 0.136 4.863 4.740 -0.023 0.000 0.304 148 N C -0.837 174.885 175.510 0.354 0.000 1.211 148 N CA 0.468 53.717 53.050 0.332 0.000 1.158 148 N CB -1.124 37.506 38.487 0.239 0.000 1.458 148 N HN 0.366 nan 8.380 nan 0.000 0.519 149 L N 1.959 123.452 121.223 0.450 0.000 2.731 149 L HA 0.530 4.856 4.340 -0.023 0.000 0.256 149 L C -1.934 175.133 176.870 0.327 0.000 0.947 149 L CA -0.908 54.072 54.840 0.233 0.000 0.914 149 L CB 0.900 43.029 42.059 0.117 0.000 1.470 149 L HN 0.180 nan 8.230 nan 0.000 0.421 150 F N 1.325 121.262 119.950 -0.022 0.000 2.654 150 F HA 0.886 5.398 4.527 -0.025 0.000 0.308 150 F C -1.165 174.597 175.800 -0.064 0.000 1.108 150 F CA -0.418 57.559 58.000 -0.039 0.000 0.957 150 F CB 1.679 40.576 39.000 -0.171 0.000 1.309 150 F HN 0.462 nan 8.300 nan 0.000 0.446 151 S N 2.276 118.016 115.700 0.066 0.000 2.548 151 S HA 0.877 5.333 4.470 -0.023 0.000 0.286 151 S C -1.512 173.121 174.600 0.055 0.000 1.098 151 S CA -0.856 57.265 58.200 -0.131 0.000 0.930 151 S CB 1.996 64.952 63.200 -0.407 0.000 1.070 151 S HN 0.862 nan 8.310 nan 0.000 0.480 152 L N 1.661 122.876 121.223 -0.013 0.000 2.362 152 L HA 0.580 4.906 4.340 -0.023 0.000 0.275 152 L C -0.415 176.518 176.870 0.105 0.000 0.998 152 L CA -0.431 54.447 54.840 0.063 0.000 0.820 152 L CB 2.087 44.167 42.059 0.036 0.000 1.270 152 L HN 0.791 nan 8.230 nan 0.000 0.415 153 Q N 4.656 124.534 119.800 0.131 0.000 2.401 153 Q HA 0.506 4.832 4.340 -0.023 0.000 0.260 153 Q C -1.736 174.223 176.000 -0.068 0.000 1.034 153 Q CA -0.518 55.361 55.803 0.127 0.000 0.737 153 Q CB 1.209 30.026 28.738 0.133 0.000 1.227 153 Q HN 0.613 nan 8.270 nan 0.000 0.488 154 L N 3.585 124.714 121.223 -0.158 0.000 2.282 154 L HA 0.557 4.883 4.340 -0.023 0.000 0.288 154 L C -0.464 176.333 176.870 -0.121 0.000 1.033 154 L CA -0.859 53.744 54.840 -0.395 0.000 0.807 154 L CB 1.199 42.876 42.059 -0.636 0.000 1.209 154 L HN 0.669 nan 8.230 nan 0.000 0.423 155 C N 1.751 121.059 119.300 0.013 0.000 2.399 155 C HA 0.710 5.156 4.460 -0.023 0.000 0.348 155 C C 1.333 176.412 174.990 0.147 0.000 1.183 155 C CA -0.647 58.408 59.018 0.062 0.000 2.023 155 C CB 1.176 28.942 27.740 0.044 0.000 2.361 155 C HN 0.979 nan 8.230 nan 0.000 0.521 156 G N 0.601 109.448 108.800 0.079 0.000 2.529 156 G HA2 0.489 4.435 3.960 -0.023 0.000 0.234 156 G HA3 0.489 4.435 3.960 -0.023 0.000 0.234 156 G C 0.182 175.127 174.900 0.076 0.000 1.527 156 G CA 0.499 45.657 45.100 0.096 0.000 1.062 156 G HN 1.162 nan 8.290 nan 0.000 0.558 166 V N 0.881 120.780 119.914 -0.025 0.000 3.014 166 V HA -0.110 3.996 4.120 -0.023 0.000 0.277 166 V C 0.196 176.270 176.094 -0.033 0.000 1.455 166 V CA 0.410 62.693 62.300 -0.029 0.000 1.467 166 V CB -0.518 31.292 31.823 -0.022 0.000 0.913 166 V HN 0.448 nan 8.190 nan 0.000 0.529 167 L N 3.977 125.177 121.223 -0.038 0.000 2.380 167 L HA 0.549 4.875 4.340 -0.023 0.000 0.273 167 L C 1.201 178.048 176.870 -0.037 0.000 1.138 167 L CA 0.235 55.051 54.840 -0.040 0.000 0.832 167 L CB 0.799 42.832 42.059 -0.044 0.000 1.124 167 L HN 1.134 nan 8.230 nan 0.000 0.454 168 A N 2.862 125.659 122.820 -0.038 0.000 2.587 168 A HA 0.148 4.454 4.320 -0.023 0.000 0.235 168 A C 0.587 178.147 177.584 -0.041 0.000 1.044 168 A CA 0.109 52.125 52.037 -0.035 0.000 0.754 168 A CB -0.113 18.867 19.000 -0.032 0.000 0.968 168 A HN 0.776 nan 8.150 nan 0.000 0.509 169 S N 1.504 117.183 115.700 -0.036 0.000 2.584 169 S HA 0.601 5.057 4.470 -0.023 0.000 0.273 169 S C 0.030 174.594 174.600 -0.060 0.000 1.311 169 S CA -0.029 58.143 58.200 -0.047 0.000 1.034 169 S CB 1.033 64.216 63.200 -0.027 0.000 0.939 169 S HN 1.940 nan 8.310 nan 0.000 0.513 170 V N -0.613 119.235 119.914 -0.109 0.000 3.001 170 V HA 1.028 5.134 4.120 -0.023 0.000 0.314 170 V C 0.261 176.330 176.094 -0.040 0.000 1.099 170 V CA -0.373 61.877 62.300 -0.083 0.000 0.989 170 V CB 1.287 32.989 31.823 -0.202 0.000 1.040 170 V HN 1.236 nan 8.190 nan 0.000 0.434 171 G N -0.544 108.309 108.800 0.088 0.000 2.658 171 G HA2 0.952 4.899 3.960 -0.023 0.000 0.292 171 G HA3 0.952 4.899 3.960 -0.023 0.000 0.292 171 G C -0.428 174.572 174.900 0.168 0.000 1.320 171 G CA -0.401 44.751 45.100 0.087 0.000 0.933 171 G HN 1.700 nan 8.290 nan 0.000 0.476 172 G N -1.312 107.533 108.800 0.076 0.000 2.430 172 G HA2 0.585 4.531 3.960 -0.023 0.000 0.300 172 G HA3 0.585 4.531 3.960 -0.023 0.000 0.300 172 G C -1.373 173.521 174.900 -0.010 0.000 1.330 172 G CA -0.200 44.902 45.100 0.004 0.000 0.813 172 G HN 1.131 nan 8.290 nan 0.000 0.487 173 S N -0.333 115.360 115.700 -0.012 0.000 2.547 173 S HA 0.657 5.114 4.470 -0.023 0.000 0.281 173 S C -0.565 174.066 174.600 0.051 0.000 1.118 173 S CA -0.521 57.693 58.200 0.024 0.000 0.947 173 S CB 1.728 64.951 63.200 0.038 0.000 1.053 173 S HN 0.784 nan 8.310 nan 0.000 0.482 174 M N 4.564 124.198 119.600 0.057 0.000 2.023 174 M HA 0.469 4.935 4.480 -0.023 0.000 0.325 174 M C -1.708 174.666 176.300 0.123 0.000 0.963 174 M CA -0.682 54.666 55.300 0.079 0.000 0.928 174 M CB 0.176 32.787 32.600 0.019 0.000 1.429 174 M HN 0.455 nan 8.290 nan 0.000 0.404 175 I N 6.828 127.504 120.570 0.177 0.000 2.291 175 I HA 0.274 4.430 4.170 -0.023 0.000 0.292 175 I C -0.063 176.189 176.117 0.225 0.000 1.064 175 I CA -0.296 61.115 61.300 0.185 0.000 1.269 175 I CB 0.017 38.144 38.000 0.212 0.000 1.418 175 I HN 0.716 nan 8.210 nan 0.000 0.485 176 I N 5.287 125.985 120.570 0.214 0.000 2.371 176 I HA 0.362 4.519 4.170 -0.023 0.000 0.290 176 I C 1.257 177.518 176.117 0.240 0.000 1.028 176 I CA 0.058 61.529 61.300 0.285 0.000 1.345 176 I CB 1.196 39.337 38.000 0.236 0.000 1.407 176 I HN 0.853 nan 8.210 nan 0.000 0.501 177 G N 4.098 113.081 108.800 0.304 0.000 2.175 177 G HA2 -0.119 3.827 3.960 -0.023 0.000 0.244 177 G HA3 -0.119 3.827 3.960 -0.023 0.000 0.244 177 G C 0.247 175.248 174.900 0.168 0.000 0.982 177 G CA -0.181 45.047 45.100 0.214 0.000 0.641 177 G HN 1.173 nan 8.290 nan 0.000 0.527 178 G N -1.229 107.670 108.800 0.165 0.000 2.489 178 G HA2 0.607 4.554 3.960 -0.023 0.000 0.305 178 G HA3 0.607 4.554 3.960 -0.023 0.000 0.305 178 G C -1.504 173.465 174.900 0.115 0.000 1.311 178 G CA -0.422 44.753 45.100 0.126 0.000 0.813 178 G HN 0.763 nan 8.290 nan 0.000 0.480 179 I N 1.110 121.737 120.570 0.096 0.000 2.389 179 I HA 0.299 4.455 4.170 -0.023 0.000 0.288 179 I C -1.209 174.944 176.117 0.060 0.000 0.999 179 I CA -0.641 60.717 61.300 0.096 0.000 1.129 179 I CB 2.097 40.084 38.000 -0.023 0.000 1.288 179 I HN 0.322 nan 8.210 nan 0.000 0.444 180 D N 5.762 126.252 120.400 0.149 0.000 2.428 180 D HA 0.132 4.758 4.640 -0.023 0.000 0.221 180 D C 1.128 177.398 176.300 -0.051 0.000 1.123 180 D CA -0.129 53.893 54.000 0.037 0.000 0.869 180 D CB 0.623 41.436 40.800 0.022 0.000 1.032 180 D HN 0.467 nan 8.370 nan 0.000 0.506 181 H N 1.664 120.779 119.070 0.074 0.000 2.518 181 H HA -0.104 4.438 4.556 -0.022 0.000 0.292 181 H C 1.706 176.821 175.328 -0.356 0.000 1.068 181 H CA 1.232 57.197 56.048 -0.139 0.000 1.275 181 H CB 0.271 29.960 29.762 -0.122 0.000 1.375 181 H HN 0.397 nan 8.280 nan 0.000 0.563 182 S N 0.306 115.932 115.700 -0.123 0.000 2.562 182 S HA 0.042 4.499 4.470 -0.023 0.000 0.221 182 S C 1.846 176.327 174.600 -0.199 0.000 0.975 182 S CA -0.051 58.058 58.200 -0.152 0.000 0.918 182 S CB -0.340 62.811 63.200 -0.082 0.000 0.772 182 S HN 0.272 nan 8.310 nan 0.000 0.531 183 L N 0.512 121.567 121.223 -0.280 0.000 2.558 183 L HA 0.306 4.632 4.340 -0.023 0.000 0.225 183 L C 0.334 177.042 176.870 -0.270 0.000 1.128 183 L CA -0.106 54.511 54.840 -0.372 0.000 0.868 183 L CB -0.404 41.208 42.059 -0.745 0.000 1.006 183 L HN 0.601 nan 8.230 nan 0.000 0.454 184 Y N -2.394 117.722 120.300 -0.306 0.000 2.638 184 Y HA 0.640 5.175 4.550 -0.026 0.000 0.335 184 Y C -0.486 175.382 175.900 -0.053 0.000 1.155 184 Y CA -1.606 56.417 58.100 -0.129 0.000 1.046 184 Y CB 0.910 39.359 38.460 -0.018 0.000 1.303 184 Y HN -0.094 nan 8.280 nan 0.000 0.460 185 T N -0.551 114.031 114.554 0.047 0.000 2.908 185 T HA 0.828 5.164 4.350 -0.023 0.000 0.290 185 T C 0.318 175.098 174.700 0.132 0.000 1.034 185 T CA -0.231 61.844 62.100 -0.041 0.000 1.010 185 T CB 1.123 69.942 68.868 -0.080 0.000 1.068 185 T HN 2.383 nan 8.240 nan 0.000 0.481 186 G N 1.541 110.393 108.800 0.086 0.000 2.632 186 G HA2 -0.001 3.945 3.960 -0.023 0.000 0.224 186 G HA3 -0.001 3.945 3.960 -0.023 0.000 0.224 186 G C -0.295 174.741 174.900 0.227 0.000 1.341 186 G CA -0.352 44.837 45.100 0.149 0.000 0.880 186 G HN 1.251 nan 8.290 nan 0.000 0.566 187 S N -0.660 115.161 115.700 0.203 0.000 2.654 187 S HA 0.702 5.158 4.470 -0.023 0.000 0.283 187 S C 0.303 174.919 174.600 0.026 0.000 1.180 187 S CA -0.557 57.704 58.200 0.101 0.000 1.021 187 S CB 1.532 64.713 63.200 -0.032 0.000 1.018 187 S HN 0.652 nan 8.310 nan 0.000 0.532 188 L N 1.736 122.845 121.223 -0.191 0.000 2.289 188 L HA 0.442 4.768 4.340 -0.023 0.000 0.285 188 L C -1.272 175.200 176.870 -0.664 0.000 1.049 188 L CA -0.320 54.269 54.840 -0.419 0.000 0.804 188 L CB 0.765 42.508 42.059 -0.527 0.000 1.195 188 L HN 0.661 nan 8.230 nan 0.000 0.428 189 W N 2.627 123.518 121.300 -0.682 0.000 2.587 189 W HA 0.458 5.104 4.660 -0.025 0.000 0.324 189 W C -0.796 175.114 176.519 -1.015 0.000 1.040 189 W CA -0.276 56.531 57.345 -0.897 0.000 1.222 189 W CB 1.198 29.792 29.460 -1.443 0.000 1.381 189 W HN 0.207 nan 8.180 nan 0.000 0.483 190 Y N 1.468 121.607 120.300 -0.268 0.000 2.387 190 Y HA 0.557 5.094 4.550 -0.022 0.000 0.336 190 Y C 0.580 176.654 175.900 0.290 0.000 1.067 190 Y CA -0.782 57.304 58.100 -0.023 0.000 1.114 190 Y CB 2.090 40.519 38.460 -0.051 0.000 1.208 190 Y HN 0.145 nan 8.280 nan 0.000 0.458 191 T N 4.558 119.430 114.554 0.530 0.000 2.841 191 T HA 0.509 4.846 4.350 -0.023 0.000 0.283 191 T C -2.859 172.019 174.700 0.296 0.000 1.000 191 T CA -2.594 59.787 62.100 0.468 0.000 0.977 191 T CB 1.032 70.147 68.868 0.412 0.000 0.979 191 T HN 0.252 nan 8.240 nan 0.000 0.446 192 P HA 0.304 nan 4.420 nan 0.000 0.272 192 P C -0.510 176.897 177.300 0.178 0.000 1.223 192 P CA -0.288 62.915 63.100 0.172 0.000 0.784 192 P CB 0.387 32.169 31.700 0.136 0.000 0.923 193 I N 3.284 123.959 120.570 0.174 0.000 2.294 193 I HA 0.139 4.296 4.170 -0.023 0.000 0.295 193 I C 1.965 178.185 176.117 0.172 0.000 1.098 193 I CA -0.041 61.389 61.300 0.217 0.000 1.277 193 I CB 0.304 38.461 38.000 0.262 0.000 1.434 193 I HN 0.434 nan 8.210 nan 0.000 0.498 194 R N 5.544 126.158 120.500 0.191 0.000 2.103 194 R HA -0.087 4.239 4.340 -0.023 0.000 0.242 194 R C 0.816 177.191 176.300 0.124 0.000 1.142 194 R CA 1.553 57.749 56.100 0.160 0.000 0.960 194 R CB 0.244 30.661 30.300 0.195 0.000 0.858 194 R HN 0.580 nan 8.270 nan 0.000 0.439 195 R N -0.411 120.195 120.500 0.177 0.000 2.643 195 R HA 0.115 4.441 4.340 -0.023 0.000 0.269 195 R C -1.549 174.823 176.300 0.120 0.000 1.037 195 R CA -0.524 55.617 56.100 0.067 0.000 0.894 195 R CB 1.618 31.872 30.300 -0.076 0.000 1.238 195 R HN 0.061 nan 8.270 nan 0.000 0.459 196 E N 4.313 124.424 120.200 -0.149 0.000 1.892 196 E HA 0.091 4.428 4.350 -0.023 0.000 0.271 196 E C -0.283 176.211 176.600 -0.176 0.000 1.146 196 E CA -0.044 56.017 56.400 -0.565 0.000 1.096 196 E CB 0.284 29.409 29.700 -0.958 0.000 1.155 196 E HN 0.456 nan 8.360 nan 0.000 0.458 197 W N 1.313 122.537 121.300 -0.127 0.000 4.565 197 W HA 0.191 4.839 4.660 -0.021 0.000 0.169 197 W C -0.308 176.203 176.519 -0.014 0.000 3.393 197 W CA -0.217 57.097 57.345 -0.053 0.000 1.387 197 W CB -0.498 28.889 29.460 -0.121 0.000 1.999 197 W HN 0.005 nan 8.180 nan 0.000 0.487 198 Y N 0.476 120.516 120.300 -0.434 0.000 2.356 198 Y HA 0.318 4.853 4.550 -0.024 0.000 0.341 198 Y C -0.111 175.702 175.900 -0.145 0.000 1.343 198 Y CA -0.354 57.497 58.100 -0.416 0.000 1.570 198 Y CB -0.051 37.987 38.460 -0.703 0.000 1.558 198 Y HN -0.124 nan 8.280 nan 0.000 0.557 199 Y N 0.844 121.328 120.300 0.306 0.000 2.724 199 Y HA 0.141 4.679 4.550 -0.021 0.000 0.332 199 Y C 0.288 176.328 175.900 0.232 0.000 1.276 199 Y CA -0.395 57.905 58.100 0.334 0.000 1.597 199 Y CB -0.111 38.568 38.460 0.365 0.000 1.584 199 Y HN 0.399 nan 8.280 nan 0.000 0.478 200 E N 2.659 123.061 120.200 0.337 0.000 2.316 200 E HA 0.375 4.711 4.350 -0.023 0.000 0.275 200 E C -0.659 176.099 176.600 0.263 0.000 1.029 200 E CA -0.364 56.210 56.400 0.289 0.000 0.871 200 E CB 0.768 30.744 29.700 0.461 0.000 1.022 200 E HN 0.429 nan 8.360 nan 0.000 0.418 201 V N 1.658 121.691 119.914 0.197 0.000 3.156 201 V HA 0.605 4.711 4.120 -0.023 0.000 0.311 201 V C -0.726 175.444 176.094 0.127 0.000 1.208 201 V CA -1.060 61.337 62.300 0.162 0.000 1.063 201 V CB 1.902 33.809 31.823 0.139 0.000 1.098 201 V HN 0.484 nan 8.190 nan 0.000 0.452 202 I N 1.823 122.450 120.570 0.095 0.000 2.436 202 I HA 0.520 4.676 4.170 -0.023 0.000 0.289 202 I C -0.491 175.644 176.117 0.029 0.000 1.010 202 I CA -0.584 60.766 61.300 0.083 0.000 1.098 202 I CB 1.591 39.648 38.000 0.094 0.000 1.266 202 I HN 0.601 nan 8.210 nan 0.000 0.434 203 I N 6.482 127.081 120.570 0.047 0.000 2.331 203 I HA 0.184 4.341 4.170 -0.023 0.000 0.292 203 I C 1.147 177.327 176.117 0.105 0.000 0.998 203 I CA -0.277 61.024 61.300 0.002 0.000 1.267 203 I CB 1.808 39.796 38.000 -0.020 0.000 1.386 203 I HN 0.488 nan 8.210 nan 0.000 0.476 204 V N 3.069 123.014 119.914 0.051 0.000 3.661 204 V HA 0.416 4.522 4.120 -0.023 0.000 0.271 204 V C 0.527 176.690 176.094 0.115 0.000 1.315 204 V CA 0.155 62.518 62.300 0.104 0.000 1.072 204 V CB -0.014 31.828 31.823 0.032 0.000 0.830 204 V HN 0.857 nan 8.190 nan 0.000 0.443 205 R N -0.419 120.060 120.500 -0.035 0.000 2.634 205 R HA 0.666 4.992 4.340 -0.023 0.000 0.263 205 R C -2.476 173.608 176.300 -0.359 0.000 1.060 205 R CA -0.339 55.650 56.100 -0.184 0.000 0.898 205 R CB 2.614 32.620 30.300 -0.489 0.000 1.253 205 R HN 0.079 nan 8.270 nan 0.000 0.461 206 V N 2.678 122.320 119.914 -0.453 0.000 2.686 206 V HA 0.474 4.581 4.120 -0.023 0.000 0.306 206 V C -0.906 175.097 176.094 -0.151 0.000 1.065 206 V CA -0.753 61.331 62.300 -0.360 0.000 0.894 206 V CB 2.060 33.499 31.823 -0.641 0.000 1.004 206 V HN 0.777 nan 8.190 nan 0.000 0.424 207 E N 4.355 124.529 120.200 -0.044 0.000 2.248 207 E HA 0.585 4.921 4.350 -0.023 0.000 0.267 207 E C -1.483 175.115 176.600 -0.004 0.000 0.877 207 E CA -0.822 55.572 56.400 -0.010 0.000 0.759 207 E CB 2.674 32.401 29.700 0.046 0.000 1.182 207 E HN 0.385 nan 8.360 nan 0.000 0.418 208 I N 3.093 123.665 120.570 0.003 0.000 2.355 208 I HA 0.193 4.349 4.170 -0.023 0.000 0.288 208 I C 0.027 176.171 176.117 0.045 0.000 0.999 208 I CA -0.708 60.606 61.300 0.024 0.000 1.163 208 I CB 0.570 38.578 38.000 0.012 0.000 1.316 208 I HN 0.623 nan 8.210 nan 0.000 0.454 209 N N 5.150 123.893 118.700 0.071 0.000 2.725 209 N HA -0.207 4.519 4.740 -0.023 0.000 0.251 209 N C 1.173 176.715 175.510 0.053 0.000 1.031 209 N CA 1.322 54.418 53.050 0.077 0.000 0.720 209 N CB -0.716 37.825 38.487 0.090 0.000 0.930 209 N HN 1.104 nan 8.380 nan 0.000 0.543 210 G N -1.818 107.007 108.800 0.041 0.000 2.245 210 G HA2 -0.375 3.571 3.960 -0.023 0.000 0.264 210 G HA3 -0.375 3.571 3.960 -0.023 0.000 0.264 210 G C 0.047 174.957 174.900 0.017 0.000 0.985 210 G CA 0.746 45.865 45.100 0.031 0.000 0.625 210 G HN 0.577 nan 8.290 nan 0.000 0.536 211 Q N 1.026 120.835 119.800 0.015 0.000 2.256 211 Q HA 0.532 4.858 4.340 -0.023 0.000 0.254 211 Q C -0.261 175.732 176.000 -0.011 0.000 0.916 211 Q CA -0.501 55.303 55.803 0.002 0.000 0.932 211 Q CB 1.222 29.964 28.738 0.007 0.000 1.207 211 Q HN 0.293 nan 8.270 nan 0.000 0.426 212 D N 2.218 122.603 120.400 -0.025 0.000 2.389 212 D HA -0.027 4.599 4.640 -0.023 0.000 0.247 212 D C 0.382 176.679 176.300 -0.005 0.000 1.128 212 D CA -0.069 53.910 54.000 -0.036 0.000 0.884 212 D CB 1.043 41.812 40.800 -0.052 0.000 1.194 212 D HN 0.453 nan 8.370 nan 0.000 0.441 213 L N 3.404 124.639 121.223 0.020 0.000 2.376 213 L HA 0.013 4.340 4.340 -0.023 0.000 0.219 213 L C 1.230 178.142 176.870 0.069 0.000 1.133 213 L CA 0.850 55.726 54.840 0.060 0.000 0.816 213 L CB -0.622 41.511 42.059 0.123 0.000 0.933 213 L HN 0.613 nan 8.230 nan 0.000 0.449 214 K N -0.732 119.705 120.400 0.062 0.000 3.035 214 K HA -0.240 4.066 4.320 -0.023 0.000 0.262 214 K C 0.013 176.612 176.600 -0.002 0.000 1.024 214 K CA 0.590 56.891 56.287 0.023 0.000 0.748 214 K CB -1.762 30.735 32.500 -0.004 0.000 1.247 214 K HN 0.336 nan 8.250 nan 0.000 0.482 215 M N 0.325 119.925 119.600 -0.000 0.000 2.528 215 M HA 0.171 4.637 4.480 -0.023 0.000 0.318 215 M C 0.450 176.581 176.300 -0.282 0.000 1.195 215 M CA -0.824 54.381 55.300 -0.159 0.000 1.000 215 M CB 0.796 33.250 32.600 -0.243 0.000 1.615 215 M HN -0.005 nan 8.290 nan 0.000 0.469 216 D N 1.194 121.434 120.400 -0.268 0.000 2.450 216 D HA -0.000 4.626 4.640 -0.023 0.000 0.247 216 D C 1.035 177.087 176.300 -0.414 0.000 1.162 216 D CA -0.203 53.652 54.000 -0.241 0.000 0.879 216 D CB 1.011 41.705 40.800 -0.177 0.000 1.163 216 D HN 0.851 nan 8.370 nan 0.000 0.472 217 C N 3.716 122.827 119.300 -0.316 0.000 2.413 217 C HA -0.047 4.400 4.460 -0.023 0.000 0.292 217 C C 1.994 176.861 174.990 -0.205 0.000 1.435 217 C CA -0.045 58.783 59.018 -0.316 0.000 1.791 217 C CB -0.787 26.953 27.740 0.000 0.000 1.784 217 C HN 0.600 nan 8.230 nan 0.000 0.548 218 K N 0.844 121.152 120.400 -0.154 0.000 2.211 218 K HA -0.082 4.224 4.320 -0.023 0.000 0.203 218 K C 2.148 178.728 176.600 -0.035 0.000 1.050 218 K CA 1.289 57.553 56.287 -0.039 0.000 0.945 218 K CB -0.133 32.352 32.500 -0.025 0.000 0.732 218 K HN 0.561 nan 8.250 nan 0.000 0.451 219 E N 0.397 120.477 120.200 -0.201 0.000 2.077 219 E HA -0.176 4.160 4.350 -0.023 0.000 0.193 219 E C 1.878 178.506 176.600 0.046 0.000 0.989 219 E CA 1.329 57.642 56.400 -0.144 0.000 0.800 219 E CB -0.333 29.199 29.700 -0.280 0.000 0.746 219 E HN 0.532 nan 8.360 nan 0.000 0.452 220 Y N 0.900 121.236 120.300 0.061 0.000 2.315 220 Y HA -0.099 4.437 4.550 -0.022 0.000 0.288 220 Y C 1.431 177.372 175.900 0.068 0.000 1.154 220 Y CA 0.474 58.604 58.100 0.051 0.000 1.229 220 Y CB 0.108 38.577 38.460 0.016 0.000 0.980 220 Y HN 0.047 nan 8.280 nan 0.000 0.540 221 N N -1.119 117.715 118.700 0.223 0.000 2.291 221 N HA -0.048 4.679 4.740 -0.023 0.000 0.244 221 N C -0.656 174.973 175.510 0.197 0.000 1.216 221 N CA -0.207 52.950 53.050 0.178 0.000 0.879 221 N CB 0.038 38.628 38.487 0.172 0.000 1.167 221 N HN 0.163 nan 8.380 nan 0.000 0.515 222 Y N 3.327 123.657 120.300 0.050 0.000 2.853 222 Y HA -0.097 4.440 4.550 -0.023 0.000 0.365 222 Y C 1.050 176.925 175.900 -0.043 0.000 1.310 222 Y CA 0.708 58.826 58.100 0.031 0.000 1.703 222 Y CB -0.584 37.889 38.460 0.022 0.000 1.238 222 Y HN 0.335 nan 8.280 nan 0.000 0.510 223 D N 1.722 122.049 120.400 -0.122 0.000 3.169 223 D HA -0.209 4.417 4.640 -0.023 0.000 0.230 223 D C -0.852 175.250 176.300 -0.331 0.000 0.992 223 D CA 1.988 55.655 54.000 -0.555 0.000 2.072 223 D CB -1.231 39.245 40.800 -0.540 0.000 1.268 223 D HN 0.772 nan 8.370 nan 0.000 0.574 224 K N -1.467 118.860 120.400 -0.123 0.000 2.931 224 K HA 0.644 4.950 4.320 -0.023 0.000 0.292 224 K C -1.767 174.819 176.600 -0.023 0.000 1.077 224 K CA -0.705 55.581 56.287 -0.002 0.000 0.829 224 K CB 1.047 33.557 32.500 0.016 0.000 1.488 224 K HN 0.064 nan 8.250 nan 0.000 0.358 225 S N 0.773 116.484 115.700 0.019 0.000 2.557 225 S HA 0.707 5.164 4.470 -0.023 0.000 0.291 225 S C -0.792 173.807 174.600 -0.002 0.000 1.116 225 S CA -0.834 57.368 58.200 0.003 0.000 0.992 225 S CB 0.739 63.968 63.200 0.049 0.000 1.028 225 S HN 0.588 nan 8.310 nan 0.000 0.484 226 I N -0.703 119.841 120.570 -0.044 0.000 2.969 226 I HA 0.777 4.934 4.170 -0.023 0.000 0.307 226 I C -1.332 174.826 176.117 0.069 0.000 1.149 226 I CA -1.238 60.060 61.300 -0.003 0.000 1.008 226 I CB 1.899 39.793 38.000 -0.176 0.000 1.232 226 I HN 0.271 nan 8.210 nan 0.000 0.435 227 V N 3.157 123.178 119.914 0.177 0.000 2.333 227 V HA 0.356 4.462 4.120 -0.023 0.000 0.274 227 V C -0.765 175.472 176.094 0.239 0.000 1.028 227 V CA 0.054 62.479 62.300 0.208 0.000 0.851 227 V CB 0.677 32.628 31.823 0.213 0.000 1.000 227 V HN 0.706 nan 8.190 nan 0.000 0.456 228 D N 3.209 123.701 120.400 0.154 0.000 2.469 228 D HA 0.230 4.857 4.640 -0.023 0.000 0.251 228 D C 1.096 177.452 176.300 0.094 0.000 1.173 228 D CA -0.113 53.960 54.000 0.122 0.000 0.882 228 D CB 2.094 42.928 40.800 0.058 0.000 1.129 228 D HN 0.483 nan 8.370 nan 0.000 0.549 229 S N 1.488 117.234 115.700 0.076 0.000 2.453 229 S HA 0.009 4.465 4.470 -0.023 0.000 0.231 229 S C 1.832 176.451 174.600 0.031 0.000 1.005 229 S CA 0.638 58.863 58.200 0.041 0.000 0.949 229 S CB 0.057 63.243 63.200 -0.024 0.000 0.774 229 S HN 0.398 nan 8.310 nan 0.000 0.510 230 G N 0.576 109.384 108.800 0.015 0.000 2.848 230 G HA2 0.266 4.212 3.960 -0.023 0.000 0.208 230 G HA3 0.266 4.212 3.960 -0.023 0.000 0.208 230 G C 0.117 175.012 174.900 -0.010 0.000 1.152 230 G CA 0.208 45.293 45.100 -0.025 0.000 0.789 230 G HN 0.495 nan 8.290 nan 0.000 0.531 231 T N -0.218 114.349 114.554 0.022 0.000 2.824 231 T HA 0.390 4.726 4.350 -0.023 0.000 0.282 231 T C 1.159 175.882 174.700 0.039 0.000 0.993 231 T CA -0.433 61.679 62.100 0.020 0.000 0.967 231 T CB 2.072 70.947 68.868 0.011 0.000 0.960 231 T HN -0.032 nan 8.240 nan 0.000 0.441 232 T N 2.854 117.429 114.554 0.034 0.000 2.698 232 T HA 0.001 4.338 4.350 -0.023 0.000 0.260 232 T C 1.106 175.830 174.700 0.040 0.000 1.044 232 T CA 0.797 62.926 62.100 0.049 0.000 1.149 232 T CB -0.136 68.754 68.868 0.037 0.000 0.864 232 T HN 0.414 nan 8.240 nan 0.000 0.419 233 N N 1.212 119.918 118.700 0.010 0.000 2.347 233 N HA 0.352 5.078 4.740 -0.023 0.000 0.253 233 N C -0.700 174.801 175.510 -0.014 0.000 1.274 233 N CA -0.666 52.376 53.050 -0.014 0.000 0.941 233 N CB 0.121 38.578 38.487 -0.050 0.000 1.200 233 N HN 0.108 nan 8.380 nan 0.000 0.514 234 L N 1.171 122.373 121.223 -0.035 0.000 2.261 234 L HA 0.323 4.650 4.340 -0.023 0.000 0.289 234 L C -0.393 176.451 176.870 -0.044 0.000 1.059 234 L CA -0.177 54.648 54.840 -0.026 0.000 0.816 234 L CB -0.020 42.020 42.059 -0.032 0.000 1.191 234 L HN 0.299 nan 8.230 nan 0.000 0.431 235 R N 6.640 127.116 120.500 -0.040 0.000 2.294 235 R HA 0.601 4.928 4.340 -0.023 0.000 0.319 235 R C -1.232 175.051 176.300 -0.029 0.000 0.984 235 R CA -0.660 55.403 56.100 -0.063 0.000 0.861 235 R CB 1.242 31.494 30.300 -0.080 0.000 1.104 235 R HN 0.652 nan 8.270 nan 0.000 0.451 236 L N 3.914 125.134 121.223 -0.005 0.000 2.381 236 L HA 0.472 4.799 4.340 -0.023 0.000 0.268 236 L C -2.347 174.567 176.870 0.074 0.000 0.997 236 L CA -2.609 52.276 54.840 0.073 0.000 0.818 236 L CB 2.377 44.543 42.059 0.178 0.000 1.310 236 L HN 0.205 nan 8.230 nan 0.000 0.416 237 P HA -0.016 nan 4.420 nan 0.000 0.267 237 P C 0.348 177.759 177.300 0.185 0.000 1.200 237 P CA -0.086 63.094 63.100 0.134 0.000 0.772 237 P CB 0.713 32.556 31.700 0.238 0.000 0.855 238 K N 3.466 123.965 120.400 0.165 0.000 2.030 238 K HA -0.305 4.002 4.320 -0.023 0.000 0.222 238 K C 1.521 178.252 176.600 0.219 0.000 1.056 238 K CA 2.218 58.621 56.287 0.194 0.000 0.957 238 K CB -0.284 32.307 32.500 0.152 0.000 0.727 238 K HN 0.297 nan 8.250 nan 0.000 0.452 239 K N -0.001 120.495 120.400 0.160 0.000 2.074 239 K HA -0.161 4.146 4.320 -0.023 0.000 0.209 239 K C 2.097 178.769 176.600 0.120 0.000 1.048 239 K CA 1.818 58.167 56.287 0.103 0.000 0.926 239 K CB -0.152 32.368 32.500 0.034 0.000 0.713 239 K HN 0.091 nan 8.250 nan 0.000 0.444 240 V N 0.924 120.940 119.914 0.170 0.000 2.379 240 V HA -0.211 3.896 4.120 -0.023 0.000 0.245 240 V C 1.940 178.145 176.094 0.186 0.000 1.044 240 V CA 1.423 63.840 62.300 0.194 0.000 1.036 240 V CB -0.525 31.452 31.823 0.257 0.000 0.664 240 V HN 0.204 nan 8.190 nan 0.000 0.453 241 F N 1.800 121.788 119.950 0.063 0.000 2.046 241 F HA -0.225 4.287 4.527 -0.024 0.000 0.297 241 F C 2.437 178.262 175.800 0.042 0.000 1.123 241 F CA 2.257 60.288 58.000 0.051 0.000 1.199 241 F CB -0.500 38.534 39.000 0.056 0.000 0.972 241 F HN 0.243 nan 8.300 nan 0.000 0.474 242 E N 0.321 120.511 120.200 -0.017 0.000 2.097 242 E HA -0.249 4.087 4.350 -0.023 0.000 0.196 242 E C 2.349 178.850 176.600 -0.165 0.000 1.000 242 E CA 1.208 57.515 56.400 -0.154 0.000 0.804 242 E CB -0.575 29.123 29.700 -0.003 0.000 0.740 242 E HN 0.525 nan 8.360 nan 0.000 0.454 243 A N 1.593 124.371 122.820 -0.071 0.000 1.898 243 A HA -0.073 4.233 4.320 -0.023 0.000 0.216 243 A C 2.421 179.946 177.584 -0.097 0.000 1.181 243 A CA 1.611 53.612 52.037 -0.060 0.000 0.620 243 A CB -0.617 18.386 19.000 0.005 0.000 0.819 243 A HN 0.292 nan 8.150 nan 0.000 0.442 244 A N 0.075 122.833 122.820 -0.103 0.000 1.858 244 A HA -0.041 4.265 4.320 -0.023 0.000 0.216 244 A C 2.351 179.825 177.584 -0.185 0.000 1.190 244 A CA 2.537 54.505 52.037 -0.114 0.000 0.617 244 A CB -1.381 17.575 19.000 -0.073 0.000 0.827 244 A HN 1.075 nan 8.150 nan 0.000 0.443 245 V N -1.162 118.545 119.914 -0.345 0.000 2.295 245 V HA -0.263 3.843 4.120 -0.023 0.000 0.246 245 V C 2.314 178.116 176.094 -0.486 0.000 1.049 245 V CA 2.499 64.525 62.300 -0.455 0.000 1.024 245 V CB -1.171 30.249 31.823 -0.673 0.000 0.648 245 V HN 0.590 nan 8.190 nan 0.000 0.447 246 K N 0.573 120.754 120.400 -0.366 0.000 2.074 246 K HA -0.238 4.068 4.320 -0.023 0.000 0.209 246 K C 2.501 178.974 176.600 -0.212 0.000 1.048 246 K CA 1.964 58.080 56.287 -0.285 0.000 0.926 246 K CB -0.401 31.986 32.500 -0.187 0.000 0.713 246 K HN 0.526 nan 8.250 nan 0.000 0.444 247 S N 0.307 115.915 115.700 -0.153 0.000 2.368 247 S HA -0.060 4.396 4.470 -0.023 0.000 0.224 247 S C 1.887 176.458 174.600 -0.047 0.000 1.029 247 S CA 1.128 59.281 58.200 -0.079 0.000 0.988 247 S CB -0.211 62.960 63.200 -0.048 0.000 0.838 247 S HN 0.350 nan 8.310 nan 0.000 0.462 248 I N 1.112 121.646 120.570 -0.059 0.000 2.252 248 I HA -0.176 3.980 4.170 -0.023 0.000 0.245 248 I C 2.546 178.700 176.117 0.062 0.000 1.102 248 I CA 1.183 62.535 61.300 0.087 0.000 1.385 248 I CB -0.329 37.789 38.000 0.196 0.000 1.064 248 I HN 0.249 nan 8.210 nan 0.000 0.414 249 K N 1.062 121.283 120.400 -0.298 0.000 2.032 249 K HA -0.194 4.112 4.320 -0.023 0.000 0.209 249 K C 2.312 178.896 176.600 -0.027 0.000 1.048 249 K CA 1.668 57.777 56.287 -0.297 0.000 0.927 249 K CB -0.347 31.782 32.500 -0.619 0.000 0.712 249 K HN 0.323 nan 8.250 nan 0.000 0.441 250 A N 1.657 124.439 122.820 -0.063 0.000 1.851 250 A HA -0.199 4.107 4.320 -0.023 0.000 0.216 250 A C 2.429 180.032 177.584 0.031 0.000 1.195 250 A CA 2.171 54.200 52.037 -0.015 0.000 0.622 250 A CB -1.005 17.977 19.000 -0.030 0.000 0.831 250 A HN 0.366 nan 8.150 nan 0.000 0.444 251 A N -0.081 122.770 122.820 0.052 0.000 1.948 251 A HA -0.106 4.201 4.320 -0.023 0.000 0.220 251 A C 2.204 179.822 177.584 0.057 0.000 1.177 251 A CA 2.405 54.484 52.037 0.070 0.000 0.636 251 A CB -0.793 18.276 19.000 0.114 0.000 0.815 251 A HN 1.185 nan 8.150 nan 0.000 0.449 252 S N -0.431 115.318 115.700 0.082 0.000 2.582 252 S HA 0.123 4.579 4.470 -0.023 0.000 0.234 252 S C 1.317 175.992 174.600 0.125 0.000 0.961 252 S CA 0.622 58.835 58.200 0.021 0.000 0.953 252 S CB -0.367 62.763 63.200 -0.117 0.000 0.800 252 S HN 0.799 nan 8.310 nan 0.000 0.471 253 S N 1.188 116.950 115.700 0.102 0.000 2.462 253 S HA -0.172 4.285 4.470 -0.023 0.000 0.243 253 S C 1.611 176.238 174.600 0.044 0.000 1.003 253 S CA 1.523 59.777 58.200 0.090 0.000 0.970 253 S CB -1.452 61.775 63.200 0.046 0.000 0.762 253 S HN 0.522 nan 8.310 nan 0.000 0.510 254 T N 1.780 116.346 114.554 0.020 0.000 2.778 254 T HA -0.058 4.279 4.350 -0.023 0.000 0.269 254 T C 0.682 175.359 174.700 -0.038 0.000 1.050 254 T CA 1.376 63.469 62.100 -0.011 0.000 1.137 254 T CB -0.194 68.660 68.868 -0.024 0.000 0.860 254 T HN 0.672 nan 8.240 nan 0.000 0.468 255 E N -0.242 119.928 120.200 -0.050 0.000 2.359 255 E HA 0.486 4.822 4.350 -0.023 0.000 0.266 255 E C -0.857 175.563 176.600 -0.300 0.000 0.920 255 E CA -0.977 55.298 56.400 -0.208 0.000 0.788 255 E CB 1.392 30.925 29.700 -0.277 0.000 1.279 255 E HN -0.154 nan 8.360 nan 0.000 0.438 256 K N 1.243 121.331 120.400 -0.520 0.000 2.371 256 K HA 0.545 4.851 4.320 -0.023 0.000 0.251 256 K C -1.222 174.980 176.600 -0.663 0.000 0.934 256 K CA -0.551 55.528 56.287 -0.348 0.000 0.798 256 K CB 1.107 33.541 32.500 -0.111 0.000 1.204 256 K HN 0.334 nan 8.250 nan 0.000 0.427 257 F N 1.701 121.705 119.950 0.089 0.000 2.577 257 F HA 0.467 4.980 4.527 -0.022 0.000 0.318 257 F C -1.777 174.076 175.800 0.088 0.000 1.065 257 F CA -2.223 55.742 58.000 -0.059 0.000 0.929 257 F CB 0.833 39.631 39.000 -0.337 0.000 1.237 257 F HN 0.311 nan 8.300 nan 0.000 0.468 258 P HA 0.089 nan 4.420 nan 0.000 0.272 258 P C -0.047 177.428 177.300 0.292 0.000 1.223 258 P CA -0.119 63.098 63.100 0.194 0.000 0.784 258 P CB 1.126 32.891 31.700 0.108 0.000 0.923 259 D N 1.883 122.450 120.400 0.278 0.000 2.228 259 D HA -0.123 4.503 4.640 -0.023 0.000 0.203 259 D C 2.037 178.492 176.300 0.257 0.000 0.988 259 D CA 1.680 55.870 54.000 0.316 0.000 0.864 259 D CB -0.512 40.416 40.800 0.213 0.000 0.928 259 D HN 0.640 nan 8.370 nan 0.000 0.469 260 G N 0.387 109.302 108.800 0.192 0.000 2.432 260 G HA2 -0.270 3.677 3.960 -0.023 0.000 0.219 260 G HA3 -0.270 3.677 3.960 -0.023 0.000 0.219 260 G C 1.376 176.371 174.900 0.159 0.000 1.135 260 G CA 0.216 45.410 45.100 0.156 0.000 0.767 260 G HN 0.223 nan 8.290 nan 0.000 0.550 261 F N 0.725 120.652 119.950 -0.039 0.000 2.031 261 F HA -0.038 4.474 4.527 -0.025 0.000 0.295 261 F C 2.360 178.031 175.800 -0.216 0.000 1.133 261 F CA 1.206 59.080 58.000 -0.209 0.000 1.188 261 F CB -0.753 37.965 39.000 -0.470 0.000 0.974 261 F HN 0.230 nan 8.300 nan 0.000 0.473 262 W N 0.642 121.731 121.300 -0.352 0.000 2.341 262 W HA -0.137 4.510 4.660 -0.021 0.000 0.283 262 W C 1.875 178.365 176.519 -0.048 0.000 1.215 262 W CA 0.596 57.600 57.345 -0.567 0.000 1.211 262 W CB -0.574 28.698 29.460 -0.314 0.000 1.131 262 W HN 0.038 nan 8.180 nan 0.000 0.552 263 L N 0.584 121.954 121.223 0.246 0.000 2.627 263 L HA 0.260 4.586 4.340 -0.023 0.000 0.232 263 L C 1.788 178.785 176.870 0.210 0.000 1.150 263 L CA 0.411 55.416 54.840 0.276 0.000 0.917 263 L CB -1.006 41.176 42.059 0.206 0.000 1.104 263 L HN 0.204 nan 8.230 nan 0.000 0.445 264 G N 0.602 109.514 108.800 0.187 0.000 2.258 264 G HA2 -0.313 3.633 3.960 -0.023 0.000 0.274 264 G HA3 -0.313 3.633 3.960 -0.023 0.000 0.274 264 G C 0.718 175.683 174.900 0.109 0.000 1.021 264 G CA 0.928 46.117 45.100 0.148 0.000 0.798 264 G HN 0.536 nan 8.290 nan 0.000 0.507 265 E N -0.660 119.604 120.200 0.108 0.000 2.094 265 E HA 0.055 4.391 4.350 -0.023 0.000 0.193 265 E C 1.490 178.144 176.600 0.091 0.000 0.950 265 E CA 0.774 57.228 56.400 0.090 0.000 0.842 265 E CB 0.031 29.783 29.700 0.087 0.000 0.816 265 E HN 0.821 nan 8.360 nan 0.000 0.465 266 Q N 1.601 121.466 119.800 0.109 0.000 2.235 266 Q HA 0.388 4.714 4.340 -0.023 0.000 0.256 266 Q C -0.376 175.710 176.000 0.144 0.000 0.951 266 Q CA -1.008 54.856 55.803 0.100 0.000 0.890 266 Q CB 1.189 29.975 28.738 0.081 0.000 1.279 266 Q HN -0.021 nan 8.270 nan 0.000 0.444 267 L N 0.538 121.820 121.223 0.098 0.000 2.479 267 L HA 0.673 4.999 4.340 -0.023 0.000 0.248 267 L C -0.412 176.466 176.870 0.014 0.000 1.205 267 L CA -0.687 54.216 54.840 0.106 0.000 0.817 267 L CB 0.244 42.335 42.059 0.052 0.000 1.162 267 L HN 0.483 nan 8.230 nan 0.000 0.486 268 V N -0.870 119.008 119.914 -0.060 0.000 2.686 268 V HA 0.574 4.680 4.120 -0.023 0.000 0.306 268 V C -0.583 175.328 176.094 -0.305 0.000 1.065 268 V CA -0.353 61.746 62.300 -0.335 0.000 0.894 268 V CB 1.749 33.128 31.823 -0.740 0.000 1.004 268 V HN 1.107 nan 8.190 nan 0.000 0.424 269 C N 3.446 122.493 119.300 -0.421 0.000 2.779 269 C HA 0.771 5.218 4.460 -0.023 0.000 0.314 269 C C -0.716 174.033 174.990 -0.401 0.000 1.231 269 C CA -0.918 57.963 59.018 -0.228 0.000 1.652 269 C CB 1.896 29.568 27.740 -0.113 0.000 2.198 269 C HN 0.875 nan 8.230 nan 0.000 0.483 270 W N 0.008 121.320 121.300 0.020 0.000 3.032 270 W HA 0.429 5.073 4.660 -0.025 0.000 0.341 270 W C -0.286 176.228 176.519 -0.009 0.000 1.202 270 W CA -0.463 56.875 57.345 -0.012 0.000 1.132 270 W CB 1.112 30.552 29.460 -0.033 0.000 1.465 270 W HN 0.714 nan 8.180 nan 0.000 0.576 271 Q N 1.351 121.293 119.800 0.237 0.000 2.315 271 Q HA 0.289 4.616 4.340 -0.023 0.000 0.289 271 Q C 0.273 176.350 176.000 0.128 0.000 1.044 271 Q CA 0.114 55.992 55.803 0.126 0.000 0.920 271 Q CB 0.853 29.646 28.738 0.091 0.000 1.214 271 Q HN 0.416 nan 8.270 nan 0.000 0.392 272 A N 3.293 126.166 122.820 0.087 0.000 2.573 272 A HA 0.317 4.623 4.320 -0.023 0.000 0.250 272 A C 1.188 178.815 177.584 0.071 0.000 1.049 272 A CA 0.790 52.874 52.037 0.079 0.000 0.767 272 A CB -0.832 18.197 19.000 0.047 0.000 0.965 272 A HN 1.306 nan 8.150 nan 0.000 0.514 273 G N 1.864 110.714 108.800 0.084 0.000 2.176 273 G HA2 -0.242 3.704 3.960 -0.023 0.000 0.253 273 G HA3 -0.242 3.704 3.960 -0.023 0.000 0.253 273 G C 0.687 175.605 174.900 0.030 0.000 0.979 273 G CA 1.169 46.309 45.100 0.065 0.000 0.641 273 G HN 2.024 nan 8.290 nan 0.000 0.530 274 T N -1.350 113.210 114.554 0.010 0.000 3.176 274 T HA 0.428 4.764 4.350 -0.023 0.000 0.263 274 T C 0.763 175.291 174.700 -0.286 0.000 1.021 274 T CA 0.705 62.765 62.100 -0.067 0.000 0.905 274 T CB 0.491 69.359 68.868 0.000 0.000 1.057 274 T HN 0.337 nan 8.240 nan 0.000 0.558 275 T N 6.138 120.449 114.554 -0.404 0.000 2.822 275 T HA 0.146 4.482 4.350 -0.023 0.000 0.288 275 T C -2.163 171.844 174.700 -1.155 0.000 0.991 275 T CA -0.493 60.959 62.100 -1.081 0.000 1.176 275 T CB 0.484 68.575 68.868 -1.295 0.000 0.951 275 T HN 0.252 nan 8.240 nan 0.000 0.526 276 P HA 0.142 nan 4.420 nan 0.000 0.231 276 P C 0.067 177.068 177.300 -0.500 0.000 1.811 276 P CA -0.424 62.272 63.100 -0.672 0.000 1.051 276 P CB -0.137 31.247 31.700 -0.527 0.000 1.951 277 W N 2.358 123.510 121.300 -0.247 0.000 2.363 277 W HA -0.235 4.411 4.660 -0.023 0.000 0.296 277 W C 2.011 178.506 176.519 -0.040 0.000 1.212 277 W CA 1.278 58.552 57.345 -0.119 0.000 1.260 277 W CB -1.369 27.962 29.460 -0.216 0.000 1.131 277 W HN 0.284 nan 8.180 nan 0.000 0.530 278 N N 1.786 120.544 118.700 0.097 0.000 2.348 278 N HA -0.222 4.504 4.740 -0.023 0.000 0.185 278 N C 1.323 176.871 175.510 0.063 0.000 1.019 278 N CA 2.094 55.193 53.050 0.083 0.000 0.880 278 N CB -1.383 37.155 38.487 0.085 0.000 0.965 278 N HN 0.447 nan 8.380 nan 0.000 0.437 279 I N -4.785 115.760 120.570 -0.042 0.000 3.059 279 I HA 0.242 4.398 4.170 -0.023 0.000 0.270 279 I C -0.377 175.658 176.117 -0.136 0.000 1.238 279 I CA -0.076 61.145 61.300 -0.131 0.000 1.478 279 I CB -0.220 37.616 38.000 -0.274 0.000 1.097 279 I HN -0.208 nan 8.210 nan 0.000 0.455 280 F N 4.195 124.234 119.950 0.147 0.000 2.404 280 F HA 0.528 5.043 4.527 -0.020 0.000 0.345 280 F C -1.955 173.995 175.800 0.250 0.000 1.110 280 F CA -2.859 55.289 58.000 0.247 0.000 1.130 280 F CB 0.458 39.606 39.000 0.247 0.000 1.129 280 F HN -0.122 nan 8.300 nan 0.000 0.500 281 P HA 0.234 nan 4.420 nan 0.000 0.276 281 P C -0.866 176.659 177.300 0.375 0.000 1.261 281 P CA -0.282 63.016 63.100 0.330 0.000 0.800 281 P CB 1.608 33.457 31.700 0.248 0.000 1.066 282 V N -1.192 118.870 119.914 0.247 0.000 2.743 282 V HA 0.528 4.634 4.120 -0.023 0.000 0.301 282 V C 0.142 176.342 176.094 0.176 0.000 1.057 282 V CA -0.766 61.669 62.300 0.225 0.000 1.006 282 V CB 0.704 32.608 31.823 0.135 0.000 1.024 282 V HN 0.295 nan 8.190 nan 0.000 0.473 283 I N 2.865 123.534 120.570 0.164 0.000 2.362 283 I HA 0.416 4.572 4.170 -0.023 0.000 0.289 283 I C 0.007 176.129 176.117 0.008 0.000 0.994 283 I CA -0.093 61.245 61.300 0.063 0.000 1.158 283 I CB 1.864 39.880 38.000 0.027 0.000 1.315 283 I HN 0.682 nan 8.210 nan 0.000 0.451 284 S N 7.385 123.058 115.700 -0.045 0.000 2.438 284 S HA 0.561 5.018 4.470 -0.023 0.000 0.316 284 S C -0.327 174.166 174.600 -0.178 0.000 1.084 284 S CA -0.564 57.545 58.200 -0.152 0.000 1.107 284 S CB 0.844 63.929 63.200 -0.193 0.000 0.981 284 S HN 0.363 nan 8.310 nan 0.000 0.466 285 L N 4.157 125.212 121.223 -0.279 0.000 2.280 285 L HA 0.466 4.792 4.340 -0.023 0.000 0.287 285 L C -1.159 175.459 176.870 -0.420 0.000 1.023 285 L CA -0.746 53.924 54.840 -0.283 0.000 0.819 285 L CB 0.555 42.439 42.059 -0.293 0.000 1.212 285 L HN 0.594 nan 8.230 nan 0.000 0.420 286 Y N 4.065 124.111 120.300 -0.423 0.000 2.313 286 Y HA 0.483 5.020 4.550 -0.022 0.000 0.332 286 Y C 0.137 175.740 175.900 -0.495 0.000 1.071 286 Y CA -0.348 57.471 58.100 -0.469 0.000 1.169 286 Y CB 1.045 39.294 38.460 -0.352 0.000 1.192 286 Y HN 0.367 nan 8.280 nan 0.000 0.487 287 L N 3.897 124.734 121.223 -0.643 0.000 2.334 287 L HA 0.488 4.814 4.340 -0.023 0.000 0.273 287 L C 0.055 176.690 176.870 -0.392 0.000 1.013 287 L CA -1.069 53.421 54.840 -0.583 0.000 0.816 287 L CB 1.691 43.224 42.059 -0.876 0.000 1.278 287 L HN 0.603 nan 8.230 nan 0.000 0.431 288 M N 1.301 120.829 119.600 -0.121 0.000 2.248 288 M HA 0.177 4.643 4.480 -0.023 0.000 0.345 288 M C 0.514 176.906 176.300 0.154 0.000 1.243 288 M CA 0.320 55.638 55.300 0.029 0.000 1.090 288 M CB 0.672 33.315 32.600 0.071 0.000 1.683 288 M HN 0.739 nan 8.290 nan 0.000 0.450 289 G N 3.091 112.033 108.800 0.237 0.000 2.537 289 G HA2 0.215 4.162 3.960 -0.023 0.000 0.297 289 G HA3 0.215 4.162 3.960 -0.023 0.000 0.297 289 G C -0.038 175.033 174.900 0.285 0.000 1.310 289 G CA -0.450 44.891 45.100 0.401 0.000 1.027 289 G HN 0.884 nan 8.290 nan 0.000 0.505 290 E N -1.646 118.719 120.200 0.275 0.000 2.511 290 E HA 0.091 4.427 4.350 -0.023 0.000 0.196 290 E C 0.028 176.707 176.600 0.132 0.000 1.066 290 E CA 0.084 56.588 56.400 0.174 0.000 0.871 290 E CB 0.405 30.183 29.700 0.130 0.000 0.863 290 E HN 0.042 nan 8.360 nan 0.000 0.520 291 V N 1.142 121.147 119.914 0.153 0.000 2.680 291 V HA 0.129 4.236 4.120 -0.023 0.000 0.309 291 V C 0.233 176.392 176.094 0.109 0.000 1.052 291 V CA -0.924 61.445 62.300 0.115 0.000 0.908 291 V CB 2.071 33.963 31.823 0.115 0.000 1.001 291 V HN -0.004 nan 8.190 nan 0.000 0.431 292 T N 4.577 119.180 114.554 0.081 0.000 2.946 292 T HA 0.095 4.431 4.350 -0.023 0.000 0.311 292 T C 0.898 175.641 174.700 0.071 0.000 1.063 292 T CA 0.487 62.629 62.100 0.069 0.000 1.139 292 T CB -0.110 68.788 68.868 0.051 0.000 0.994 292 T HN 0.889 nan 8.240 nan 0.000 0.547 293 N N -0.131 118.609 118.700 0.067 0.000 2.936 293 N HA -0.171 4.555 4.740 -0.023 0.000 0.236 293 N C -0.049 175.512 175.510 0.085 0.000 0.930 293 N CA 1.118 54.207 53.050 0.064 0.000 0.966 293 N CB -0.784 37.735 38.487 0.052 0.000 1.090 293 N HN 0.839 nan 8.380 nan 0.000 0.592 294 Q N 0.754 120.621 119.800 0.111 0.000 2.353 294 Q HA 0.606 4.932 4.340 -0.023 0.000 0.268 294 Q C -0.659 175.450 176.000 0.182 0.000 1.045 294 Q CA -0.408 55.484 55.803 0.149 0.000 0.811 294 Q CB 1.648 30.490 28.738 0.173 0.000 1.305 294 Q HN 0.307 nan 8.270 nan 0.000 0.447 295 S N 2.351 118.169 115.700 0.197 0.000 2.671 295 S HA 0.840 5.296 4.470 -0.023 0.000 0.277 295 S C -1.064 173.662 174.600 0.209 0.000 1.165 295 S CA -0.768 57.539 58.200 0.177 0.000 0.822 295 S CB 1.110 64.366 63.200 0.092 0.000 1.150 295 S HN 0.616 nan 8.310 nan 0.000 0.479 296 F N -1.030 118.901 119.950 -0.031 0.000 2.650 296 F HA 0.904 5.416 4.527 -0.024 0.000 0.320 296 F C -0.608 174.983 175.800 -0.349 0.000 1.091 296 F CA -1.235 56.609 58.000 -0.260 0.000 0.962 296 F CB 1.413 40.056 39.000 -0.596 0.000 1.363 296 F HN 0.984 nan 8.300 nan 0.000 0.482 297 R N 2.029 122.261 120.500 -0.447 0.000 2.807 297 R HA 0.842 5.169 4.340 -0.023 0.000 0.276 297 R C -1.585 174.429 176.300 -0.476 0.000 0.979 297 R CA -0.966 54.648 56.100 -0.810 0.000 0.928 297 R CB 2.532 31.915 30.300 -1.527 0.000 1.191 297 R HN 1.016 nan 8.270 nan 0.000 0.471 298 I N -0.701 119.550 120.570 -0.531 0.000 2.436 298 I HA 0.468 4.624 4.170 -0.023 0.000 0.289 298 I C -1.071 174.942 176.117 -0.173 0.000 1.010 298 I CA -0.734 60.324 61.300 -0.404 0.000 1.098 298 I CB 2.506 39.977 38.000 -0.882 0.000 1.266 298 I HN 0.488 nan 8.210 nan 0.000 0.434 299 T N 7.185 121.786 114.554 0.079 0.000 2.771 299 T HA 0.615 4.952 4.350 -0.023 0.000 0.281 299 T C -0.214 174.619 174.700 0.222 0.000 0.982 299 T CA -0.199 61.953 62.100 0.087 0.000 0.978 299 T CB 1.192 70.081 68.868 0.035 0.000 0.930 299 T HN 0.369 nan 8.240 nan 0.000 0.447 300 I N 3.584 124.259 120.570 0.174 0.000 2.392 300 I HA 0.385 4.541 4.170 -0.023 0.000 0.295 300 I C 0.132 176.336 176.117 0.144 0.000 0.985 300 I CA -0.485 60.917 61.300 0.170 0.000 1.221 300 I CB 1.034 39.166 38.000 0.220 0.000 1.366 300 I HN 0.415 nan 8.210 nan 0.000 0.467 301 L N 7.093 128.333 121.223 0.028 0.000 2.431 301 L HA 0.436 4.762 4.340 -0.023 0.000 0.260 301 L C -1.205 175.543 176.870 -0.203 0.000 1.098 301 L CA -1.563 53.258 54.840 -0.033 0.000 0.800 301 L CB 0.723 42.709 42.059 -0.122 0.000 1.210 301 L HN 0.411 nan 8.230 nan 0.000 0.465 302 P HA -0.150 nan 4.420 nan 0.000 0.222 302 P C 0.874 177.854 177.300 -0.534 0.000 1.147 302 P CA 1.053 63.627 63.100 -0.877 0.000 0.790 302 P CB 0.305 31.867 31.700 -0.231 0.000 0.780 303 Q N -0.266 119.217 119.800 -0.528 0.000 2.364 303 Q HA -0.131 4.195 4.340 -0.023 0.000 0.209 303 Q C 2.284 178.148 176.000 -0.228 0.000 0.977 303 Q CA 1.432 56.840 55.803 -0.658 0.000 0.885 303 Q CB -0.478 27.837 28.738 -0.706 0.000 0.941 303 Q HN 0.469 nan 8.270 nan 0.000 0.464 304 Q N -1.610 118.073 119.800 -0.195 0.000 2.304 304 Q HA -0.029 4.297 4.340 -0.023 0.000 0.204 304 Q C 1.055 177.070 176.000 0.025 0.000 0.936 304 Q CA 0.749 56.521 55.803 -0.051 0.000 0.878 304 Q CB 0.180 28.908 28.738 -0.017 0.000 0.983 304 Q HN 0.659 nan 8.270 nan 0.000 0.516 305 Y N -1.039 119.267 120.300 0.009 0.000 2.490 305 Y HA 0.358 4.895 4.550 -0.022 0.000 0.281 305 Y C 0.089 175.974 175.900 -0.024 0.000 1.174 305 Y CA -0.098 57.976 58.100 -0.044 0.000 1.295 305 Y CB -0.002 38.406 38.460 -0.086 0.000 1.062 305 Y HN -0.154 nan 8.280 nan 0.000 0.522 306 L N 3.023 124.252 121.223 0.010 0.000 2.337 306 L HA 0.434 4.760 4.340 -0.023 0.000 0.269 306 L C -0.142 176.901 176.870 0.288 0.000 1.018 306 L CA -0.621 54.296 54.840 0.128 0.000 0.876 306 L CB 1.209 43.211 42.059 -0.095 0.000 1.236 306 L HN 0.111 nan 8.230 nan 0.000 0.436 307 R N 4.436 125.100 120.500 0.273 0.000 2.265 307 R HA 0.364 4.690 4.340 -0.023 0.000 0.314 307 R C -2.424 174.024 176.300 0.247 0.000 1.053 307 R CA -1.424 54.817 56.100 0.235 0.000 0.931 307 R CB 1.064 31.444 30.300 0.134 0.000 1.024 307 R HN 0.181 nan 8.270 nan 0.000 0.457 308 P HA -0.043 nan 4.420 nan 0.000 0.268 308 P C -0.941 176.321 177.300 -0.063 0.000 1.204 308 P CA -0.116 62.946 63.100 -0.064 0.000 0.768 308 P CB 1.004 32.677 31.700 -0.044 0.000 0.842 318 D N 0.998 121.437 120.400 0.065 0.000 2.359 318 D HA 0.360 4.986 4.640 -0.023 0.000 0.230 318 D C -0.300 175.970 176.300 -0.050 0.000 1.118 318 D CA 0.085 54.084 54.000 -0.001 0.000 0.844 318 D CB 0.713 41.620 40.800 0.180 0.000 1.059 318 D HN 0.185 nan 8.370 nan 0.000 0.493 319 C N 3.334 122.464 119.300 -0.283 0.000 2.355 319 C HA 0.631 5.077 4.460 -0.023 0.000 0.332 319 C C -0.405 174.334 174.990 -0.420 0.000 1.255 319 C CA -0.819 58.078 59.018 -0.202 0.000 1.792 319 C CB -0.531 27.140 27.740 -0.116 0.000 2.300 319 C HN 0.494 nan 8.230 nan 0.000 0.515 320 Y N 0.105 120.457 120.300 0.087 0.000 2.609 320 Y HA 0.612 5.149 4.550 -0.022 0.000 0.342 320 Y C 0.096 176.099 175.900 0.171 0.000 1.058 320 Y CA -1.073 57.109 58.100 0.137 0.000 1.055 320 Y CB 1.254 39.826 38.460 0.187 0.000 1.292 320 Y HN 0.464 nan 8.280 nan 0.000 0.476 321 K N 0.878 121.491 120.400 0.356 0.000 2.318 321 K HA 0.380 4.686 4.320 -0.023 0.000 0.249 321 K C -1.619 175.161 176.600 0.299 0.000 0.942 321 K CA -0.992 55.473 56.287 0.297 0.000 0.808 321 K CB 2.127 34.728 32.500 0.169 0.000 1.189 321 K HN 0.513 nan 8.250 nan 0.000 0.428 322 F N 2.146 122.063 119.950 -0.056 0.000 2.494 322 F HA 0.133 4.647 4.527 -0.022 0.000 0.369 322 F C 0.579 176.362 175.800 -0.027 0.000 1.098 322 F CA -0.628 57.235 58.000 -0.229 0.000 1.154 322 F CB 0.319 38.877 39.000 -0.735 0.000 1.103 322 F HN 0.632 nan 8.300 nan 0.000 0.549 323 A N 7.862 130.563 122.820 -0.199 0.000 2.503 323 A HA 0.361 4.667 4.320 -0.023 0.000 0.263 323 A C 0.186 177.581 177.584 -0.314 0.000 1.360 323 A CA -0.074 51.863 52.037 -0.165 0.000 0.969 323 A CB -1.207 17.785 19.000 -0.015 0.000 1.000 323 A HN 0.611 nan 8.150 nan 0.000 0.530 324 I N 0.946 121.116 120.570 -0.666 0.000 2.499 324 I HA 0.368 4.524 4.170 -0.023 0.000 0.288 324 I C -0.271 175.776 176.117 -0.116 0.000 1.048 324 I CA -0.355 60.661 61.300 -0.475 0.000 1.062 324 I CB 2.355 39.911 38.000 -0.741 0.000 1.238 324 I HN 0.279 nan 8.210 nan 0.000 0.426 325 S N 4.212 119.871 115.700 -0.069 0.000 2.588 325 S HA 0.445 4.902 4.470 -0.023 0.000 0.275 325 S C -0.895 173.284 174.600 -0.701 0.000 1.130 325 S CA -0.911 57.118 58.200 -0.285 0.000 0.855 325 S CB 2.001 65.094 63.200 -0.178 0.000 1.116 325 S HN 0.654 nan 8.310 nan 0.000 0.472 326 Q N 0.844 119.840 119.800 -1.338 0.000 2.364 326 Q HA 0.479 4.806 4.340 -0.023 0.000 0.267 326 Q C -0.446 175.321 176.000 -0.388 0.000 0.999 326 Q CA 0.006 55.224 55.803 -0.975 0.000 0.886 326 Q CB 0.696 28.910 28.738 -0.872 0.000 1.243 326 Q HN 0.740 nan 8.270 nan 0.000 0.415 327 S N 1.103 116.670 115.700 -0.222 0.000 2.566 327 S HA 0.466 4.922 4.470 -0.023 0.000 0.298 327 S C -0.098 174.439 174.600 -0.104 0.000 1.083 327 S CA -0.160 57.955 58.200 -0.141 0.000 0.978 327 S CB 1.582 64.713 63.200 -0.115 0.000 1.073 327 S HN 0.744 nan 8.310 nan 0.000 0.491 328 S N 0.500 116.136 115.700 -0.107 0.000 2.666 328 S HA 0.140 4.596 4.470 -0.023 0.000 0.239 328 S C 0.591 175.093 174.600 -0.164 0.000 1.031 328 S CA 0.339 58.475 58.200 -0.108 0.000 1.015 328 S CB -0.011 63.146 63.200 -0.072 0.000 0.981 328 S HN 0.846 nan 8.310 nan 0.000 0.547 329 T N -1.316 113.138 114.554 -0.167 0.000 3.380 329 T HA 0.639 4.976 4.350 -0.023 0.000 0.289 329 T C 0.814 175.378 174.700 -0.227 0.000 1.012 329 T CA 0.039 62.020 62.100 -0.199 0.000 0.944 329 T CB 0.017 68.788 68.868 -0.161 0.000 1.172 329 T HN 1.269 nan 8.240 nan 0.000 0.502 330 G N 1.090 109.759 108.800 -0.217 0.000 2.685 330 G HA2 -0.044 3.902 3.960 -0.023 0.000 0.387 330 G HA3 -0.044 3.902 3.960 -0.023 0.000 0.387 330 G C -0.469 174.372 174.900 -0.099 0.000 1.324 330 G CA -0.634 44.367 45.100 -0.165 0.000 0.878 330 G HN 0.517 nan 8.290 nan 0.000 0.527 331 T N 0.046 114.567 114.554 -0.054 0.000 2.869 331 T HA 0.533 4.869 4.350 -0.023 0.000 0.295 331 T C 0.185 174.847 174.700 -0.063 0.000 0.987 331 T CA 0.091 62.175 62.100 -0.028 0.000 1.109 331 T CB 1.410 70.289 68.868 0.018 0.000 0.932 331 T HN 1.165 nan 8.240 nan 0.000 0.518 332 V N 4.860 124.743 119.914 -0.052 0.000 2.447 332 V HA 0.314 4.421 4.120 -0.023 0.000 0.292 332 V C -0.135 175.954 176.094 -0.009 0.000 1.021 332 V CA -0.690 61.579 62.300 -0.050 0.000 0.850 332 V CB 1.424 33.206 31.823 -0.068 0.000 1.005 332 V HN 0.904 nan 8.190 nan 0.000 0.426 333 M N 4.530 124.142 119.600 0.020 0.000 2.497 333 M HA 0.374 4.841 4.480 -0.023 0.000 0.336 333 M C 1.012 177.359 176.300 0.079 0.000 1.378 333 M CA 0.159 55.490 55.300 0.053 0.000 1.375 333 M CB 0.483 33.129 32.600 0.076 0.000 1.337 333 M HN 0.789 nan 8.290 nan 0.000 0.461 334 G N 0.975 109.812 108.800 0.062 0.000 2.535 334 G HA2 0.460 4.406 3.960 -0.023 0.000 0.282 334 G HA3 0.460 4.406 3.960 -0.023 0.000 0.282 334 G C 0.910 175.870 174.900 0.100 0.000 1.350 334 G CA -0.012 45.130 45.100 0.071 0.000 1.039 334 G HN 0.725 nan 8.290 nan 0.000 0.509 335 A N -0.962 121.922 122.820 0.106 0.000 1.903 335 A HA -0.132 4.175 4.320 -0.023 0.000 0.219 335 A C 2.637 180.303 177.584 0.136 0.000 1.191 335 A CA 3.479 55.598 52.037 0.136 0.000 0.638 335 A CB -1.200 17.929 19.000 0.214 0.000 0.823 335 A HN 1.443 nan 8.150 nan 0.000 0.451 336 V N -2.325 117.661 119.914 0.120 0.000 2.688 336 V HA -0.183 3.923 4.120 -0.023 0.000 0.256 336 V C 1.980 178.147 176.094 0.121 0.000 1.084 336 V CA 1.839 64.204 62.300 0.109 0.000 1.103 336 V CB -0.866 31.011 31.823 0.090 0.000 0.688 336 V HN 0.443 nan 8.190 nan 0.000 0.480 337 I N -0.448 120.210 120.570 0.147 0.000 2.585 337 I HA 0.038 4.194 4.170 -0.023 0.000 0.254 337 I C 2.553 178.875 176.117 0.341 0.000 1.129 337 I CA 1.429 62.858 61.300 0.215 0.000 1.455 337 I CB -0.829 37.271 38.000 0.166 0.000 1.111 337 I HN 0.319 nan 8.210 nan 0.000 0.433 338 M N 0.299 120.054 119.600 0.260 0.000 2.229 338 M HA -0.113 4.353 4.480 -0.023 0.000 0.264 338 M C 0.529 176.952 176.300 0.205 0.000 1.063 338 M CA 0.939 56.403 55.300 0.273 0.000 1.114 338 M CB -0.338 32.344 32.600 0.137 0.000 1.387 338 M HN 0.117 nan 8.290 nan 0.000 0.420 339 E N 0.214 120.470 120.200 0.094 0.000 2.452 339 E HA 0.100 4.437 4.350 -0.023 0.000 0.261 339 E C 0.984 177.490 176.600 -0.157 0.000 0.987 339 E CA 0.547 56.943 56.400 -0.007 0.000 0.926 339 E CB 0.236 29.950 29.700 0.023 0.000 0.934 339 E HN 0.505 nan 8.360 nan 0.000 0.452 340 G N 2.615 111.291 108.800 -0.206 0.000 2.199 340 G HA2 -0.297 3.650 3.960 -0.023 0.000 0.254 340 G HA3 -0.297 3.650 3.960 -0.023 0.000 0.254 340 G C -0.095 174.533 174.900 -0.454 0.000 0.982 340 G CA -0.175 44.684 45.100 -0.402 0.000 0.632 340 G HN 0.451 nan 8.290 nan 0.000 0.529 341 F N -0.834 119.159 119.950 0.070 0.000 2.546 341 F HA 0.652 5.167 4.527 -0.021 0.000 0.320 341 F C -0.078 175.786 175.800 0.107 0.000 1.076 341 F CA -1.596 56.472 58.000 0.113 0.000 0.928 341 F CB 1.536 40.646 39.000 0.183 0.000 1.189 341 F HN 0.006 nan 8.300 nan 0.000 0.465 342 Y N 3.003 123.386 120.300 0.139 0.000 2.367 342 Y HA 0.590 5.125 4.550 -0.025 0.000 0.342 342 Y C -0.950 174.815 175.900 -0.225 0.000 0.979 342 Y CA -1.410 56.663 58.100 -0.045 0.000 1.161 342 Y CB 0.686 39.106 38.460 -0.068 0.000 1.155 342 Y HN 0.261 nan 8.280 nan 0.000 0.503 343 V N 7.455 127.065 119.914 -0.507 0.000 2.370 343 V HA 0.356 4.463 4.120 -0.023 0.000 0.283 343 V C -0.480 175.068 176.094 -0.910 0.000 1.023 343 V CA -1.014 60.784 62.300 -0.836 0.000 0.857 343 V CB 1.207 32.598 31.823 -0.719 0.000 0.985 343 V HN 0.531 nan 8.190 nan 0.000 0.443 344 V N 5.694 124.996 119.914 -1.022 0.000 2.370 344 V HA 0.408 4.514 4.120 -0.023 0.000 0.279 344 V C -0.354 175.254 176.094 -0.809 0.000 1.029 344 V CA -0.230 61.601 62.300 -0.781 0.000 0.870 344 V CB 1.107 32.567 31.823 -0.605 0.000 0.984 344 V HN 0.734 nan 8.190 nan 0.000 0.451 345 F N 2.866 122.309 119.950 -0.845 0.000 2.425 345 F HA 0.274 4.786 4.527 -0.024 0.000 0.354 345 F C 0.832 176.285 175.800 -0.579 0.000 1.162 345 F CA -0.508 56.944 58.000 -0.913 0.000 1.250 345 F CB 0.470 38.406 39.000 -1.772 0.000 1.579 345 F HN 0.432 nan 8.300 nan 0.000 0.589 346 D N 2.661 122.949 120.400 -0.186 0.000 2.498 346 D HA 0.056 4.682 4.640 -0.023 0.000 0.229 346 D C 1.430 177.759 176.300 0.047 0.000 1.188 346 D CA 0.234 54.203 54.000 -0.052 0.000 1.028 346 D CB 0.305 41.085 40.800 -0.033 0.000 1.087 346 D HN 0.440 nan 8.370 nan 0.000 0.510 347 R N 1.859 122.426 120.500 0.113 0.000 2.092 347 R HA -0.091 4.235 4.340 -0.023 0.000 0.231 347 R C 2.120 178.538 176.300 0.196 0.000 1.119 347 R CA 1.360 57.616 56.100 0.259 0.000 0.970 347 R CB -0.009 30.491 30.300 0.334 0.000 0.864 347 R HN 0.392 nan 8.270 nan 0.000 0.440 348 A N 1.181 124.084 122.820 0.138 0.000 1.908 348 A HA -0.157 4.150 4.320 -0.023 0.000 0.218 348 A C 1.698 179.311 177.584 0.049 0.000 1.181 348 A CA 1.307 53.400 52.037 0.094 0.000 0.627 348 A CB -0.204 18.839 19.000 0.072 0.000 0.818 348 A HN 0.225 nan 8.150 nan 0.000 0.445 349 R N -0.997 119.512 120.500 0.015 0.000 2.507 349 R HA 0.195 4.522 4.340 -0.023 0.000 0.298 349 R C -0.552 175.745 176.300 -0.005 0.000 0.999 349 R CA -0.108 55.975 56.100 -0.028 0.000 1.082 349 R CB 0.093 30.324 30.300 -0.115 0.000 1.246 349 R HN 0.421 nan 8.270 nan 0.000 0.553 350 K N 1.824 122.257 120.400 0.055 0.000 3.451 350 K HA -0.255 4.052 4.320 -0.023 0.000 0.273 350 K C -0.565 176.088 176.600 0.089 0.000 0.944 350 K CA 0.979 57.319 56.287 0.089 0.000 0.734 350 K CB -1.199 31.333 32.500 0.052 0.000 1.437 350 K HN 0.501 nan 8.250 nan 0.000 0.454 351 R N -0.781 119.772 120.500 0.089 0.000 2.716 351 R HA 0.671 4.997 4.340 -0.023 0.000 0.271 351 R C -1.182 175.175 176.300 0.095 0.000 1.028 351 R CA -1.160 55.007 56.100 0.113 0.000 0.883 351 R CB 1.325 31.662 30.300 0.061 0.000 1.250 351 R HN 0.073 nan 8.270 nan 0.000 0.465 352 I N 1.139 121.772 120.570 0.105 0.000 2.447 352 I HA 0.421 4.578 4.170 -0.023 0.000 0.287 352 I C -0.031 175.984 176.117 -0.170 0.000 1.023 352 I CA -0.891 60.291 61.300 -0.196 0.000 1.083 352 I CB 2.256 40.053 38.000 -0.339 0.000 1.245 352 I HN 0.877 nan 8.210 nan 0.000 0.434 353 G N 5.276 113.748 108.800 -0.547 0.000 2.389 353 G HA2 0.707 4.653 3.960 -0.023 0.000 0.317 353 G HA3 0.707 4.653 3.960 -0.023 0.000 0.317 353 G C -1.280 173.109 174.900 -0.850 0.000 1.137 353 G CA -0.186 44.312 45.100 -1.002 0.000 0.870 353 G HN 0.331 nan 8.290 nan 0.000 0.496 354 F N 0.267 119.857 119.950 -0.600 0.000 2.551 354 F HA 0.756 5.269 4.527 -0.023 0.000 0.316 354 F C 0.405 176.028 175.800 -0.296 0.000 1.089 354 F CA -0.427 57.337 58.000 -0.394 0.000 0.915 354 F CB 2.795 41.624 39.000 -0.286 0.000 1.186 354 F HN 0.741 nan 8.300 nan 0.000 0.456 355 A N 1.170 124.027 122.820 0.061 0.000 2.612 355 A HA 0.695 5.002 4.320 -0.023 0.000 0.293 355 A C -1.641 176.172 177.584 0.381 0.000 1.075 355 A CA -0.812 51.320 52.037 0.158 0.000 0.680 355 A CB 0.958 19.927 19.000 -0.052 0.000 1.279 355 A HN 0.442 nan 8.150 nan 0.000 0.411 356 V N 1.730 121.863 119.914 0.365 0.000 2.540 356 V HA 0.292 4.398 4.120 -0.023 0.000 0.297 356 V C 1.206 177.446 176.094 0.243 0.000 1.024 356 V CA 0.504 62.987 62.300 0.305 0.000 1.105 356 V CB 1.067 32.995 31.823 0.176 0.000 0.938 356 V HN 0.939 nan 8.190 nan 0.000 0.482 357 S N 4.023 119.831 115.700 0.179 0.000 2.592 357 S HA 0.432 4.888 4.470 -0.023 0.000 0.271 357 S C 1.391 176.044 174.600 0.089 0.000 1.326 357 S CA -0.059 58.220 58.200 0.131 0.000 1.024 357 S CB 1.414 64.659 63.200 0.075 0.000 0.921 357 S HN 0.968 nan 8.310 nan 0.000 0.527 358 A N 2.268 125.110 122.820 0.036 0.000 1.972 358 A HA -0.082 4.225 4.320 -0.023 0.000 0.219 358 A C 1.787 179.454 177.584 0.138 0.000 1.169 358 A CA 1.528 53.584 52.037 0.032 0.000 0.635 358 A CB -1.233 17.747 19.000 -0.033 0.000 0.810 358 A HN 1.237 nan 8.150 nan 0.000 0.446 359 C N 0.387 119.726 119.300 0.064 0.000 2.306 359 C HA 0.471 4.917 4.460 -0.023 0.000 0.341 359 C C 0.866 175.785 174.990 -0.118 0.000 1.381 359 C CA -0.952 58.058 59.018 -0.013 0.000 1.784 359 C CB -2.444 25.272 27.740 -0.039 0.000 2.555 359 C HN 0.631 nan 8.230 nan 0.000 0.565 360 H N -0.623 118.341 119.070 -0.177 0.000 2.994 360 H HA 0.152 4.694 4.556 -0.023 0.000 0.374 360 H C -0.305 174.757 175.328 -0.443 0.000 1.305 360 H CA 0.159 56.053 56.048 -0.256 0.000 1.431 360 H CB 0.086 29.748 29.762 -0.167 0.000 1.399 360 H HN 0.254 nan 8.280 nan 0.000 0.609 361 V N 4.411 124.028 119.914 -0.495 0.000 2.397 361 V HA 0.007 4.114 4.120 -0.023 0.000 0.262 361 V C 1.472 177.204 176.094 -0.605 0.000 1.047 361 V CA -0.225 61.633 62.300 -0.737 0.000 1.003 361 V CB -1.029 30.510 31.823 -0.474 0.000 1.037 361 V HN 0.838 nan 8.190 nan 0.000 0.480 362 H N 3.538 122.364 119.070 -0.406 0.000 1.705 362 H HA -0.089 4.450 4.556 -0.028 0.000 0.362 362 H C 0.468 175.639 175.328 -0.263 0.000 2.565 362 H CA 0.594 56.423 56.048 -0.366 0.000 1.205 362 H CB 0.038 29.577 29.762 -0.372 0.000 1.454 362 H HN 0.674 nan 8.280 nan 0.000 0.350 363 D N -0.436 119.916 120.400 -0.079 0.000 10.684 363 D HA -0.170 4.456 4.640 -0.023 0.000 0.325 363 D C 0.730 176.982 176.300 -0.079 0.000 3.125 363 D CA 0.893 54.791 54.000 -0.171 0.000 2.753 363 D CB -0.015 40.664 40.800 -0.202 0.000 1.213 363 D HN 0.819 nan 8.370 nan 0.000 0.939 364 E N 2.152 122.281 120.200 -0.118 0.000 2.122 364 E HA -0.043 4.293 4.350 -0.023 0.000 0.190 364 E C 1.679 178.505 176.600 0.375 0.000 0.977 364 E CA 0.707 57.169 56.400 0.103 0.000 0.820 364 E CB 0.026 29.830 29.700 0.174 0.000 0.770 364 E HN 0.550 nan 8.360 nan 0.000 0.462 365 F N -0.119 119.844 119.950 0.022 0.000 2.656 365 F HA 0.317 4.831 4.527 -0.021 0.000 0.291 365 F C 1.324 177.142 175.800 0.031 0.000 1.122 365 F CA -0.566 57.451 58.000 0.029 0.000 1.427 365 F CB 0.448 39.469 39.000 0.035 0.000 1.125 365 F HN -0.277 nan 8.300 nan 0.000 0.583 366 R N -0.292 120.294 120.500 0.144 0.000 2.930 366 R HA 0.674 5.000 4.340 -0.023 0.000 0.257 366 R C -0.902 175.422 176.300 0.039 0.000 1.107 366 R CA -0.658 55.493 56.100 0.085 0.000 0.999 366 R CB 2.056 32.393 30.300 0.062 0.000 1.209 366 R HN -0.199 nan 8.270 nan 0.000 0.486 367 T N -0.693 113.882 114.554 0.035 0.000 2.977 367 T HA 0.477 4.813 4.350 -0.023 0.000 0.345 367 T C -1.477 173.232 174.700 0.015 0.000 1.562 367 T CA -0.427 61.686 62.100 0.022 0.000 1.090 367 T CB 1.360 70.276 68.868 0.080 0.000 1.383 367 T HN 0.715 nan 8.240 nan 0.000 0.484 368 A N 2.009 124.804 122.820 -0.042 0.000 2.448 368 A HA 0.815 5.122 4.320 -0.023 0.000 0.239 368 A C 0.552 178.184 177.584 0.080 0.000 1.080 368 A CA 0.352 52.361 52.037 -0.045 0.000 0.779 368 A CB -0.248 18.561 19.000 -0.319 0.000 1.026 368 A HN 1.715 nan 8.150 nan 0.000 0.499 369 A N 0.124 123.075 122.820 0.218 0.000 2.609 369 A HA 0.653 4.959 4.320 -0.023 0.000 0.291 369 A C -1.342 176.415 177.584 0.289 0.000 1.096 369 A CA -0.386 51.789 52.037 0.230 0.000 0.684 369 A CB 1.269 20.342 19.000 0.122 0.000 1.282 369 A HN 1.466 nan 8.150 nan 0.000 0.412 370 V N 1.432 121.466 119.914 0.201 0.000 2.419 370 V HA 0.508 4.614 4.120 -0.023 0.000 0.287 370 V C -0.628 175.483 176.094 0.028 0.000 1.017 370 V CA -0.248 62.112 62.300 0.099 0.000 0.844 370 V CB 1.086 33.011 31.823 0.169 0.000 1.011 370 V HN 0.909 nan 8.190 nan 0.000 0.429 371 E N 2.355 122.500 120.200 -0.092 0.000 2.266 371 E HA 0.854 5.190 4.350 -0.023 0.000 0.268 371 E C -0.022 176.369 176.600 -0.349 0.000 0.879 371 E CA -0.625 55.705 56.400 -0.117 0.000 0.762 371 E CB 2.826 32.588 29.700 0.103 0.000 1.199 371 E HN 0.862 nan 8.360 nan 0.000 0.422 372 G N 1.890 110.277 108.800 -0.688 0.000 2.576 372 G HA2 0.508 4.455 3.960 -0.023 0.000 0.290 372 G HA3 0.508 4.455 3.960 -0.023 0.000 0.290 372 G C -2.966 171.549 174.900 -0.641 0.000 1.442 372 G CA -0.882 43.577 45.100 -1.070 0.000 0.792 372 G HN 0.356 nan 8.290 nan 0.000 0.491 373 P HA 0.737 nan 4.420 nan 0.000 0.287 373 P C -1.660 175.347 177.300 -0.489 0.000 1.279 373 P CA -0.686 62.209 63.100 -0.342 0.000 0.867 373 P CB 1.776 33.508 31.700 0.054 0.000 1.127 374 F N -0.171 119.773 119.950 -0.011 0.000 2.553 374 F HA 0.199 4.712 4.527 -0.023 0.000 0.335 374 F C 0.265 176.090 175.800 0.042 0.000 1.148 374 F CA -0.954 57.072 58.000 0.042 0.000 0.963 374 F CB 1.795 40.875 39.000 0.133 0.000 1.217 374 F HN -0.057 nan 8.300 nan 0.000 0.441 375 V N 2.981 122.986 119.914 0.151 0.000 2.599 375 V HA 0.216 4.322 4.120 -0.023 0.000 0.300 375 V C 0.104 176.249 176.094 0.085 0.000 1.034 375 V CA 0.496 62.858 62.300 0.102 0.000 1.115 375 V CB 0.649 32.511 31.823 0.065 0.000 0.934 375 V HN 0.816 nan 8.190 nan 0.000 0.485 376 T N 6.249 120.841 114.554 0.064 0.000 3.109 376 T HA 0.487 4.823 4.350 -0.023 0.000 0.311 376 T C -0.472 174.246 174.700 0.031 0.000 1.011 376 T CA -0.558 61.559 62.100 0.029 0.000 1.026 376 T CB 0.984 69.860 68.868 0.014 0.000 1.047 376 T HN 0.354 nan 8.240 nan 0.000 0.448 377 L N 2.106 123.340 121.223 0.018 0.000 2.439 377 L HA 0.404 4.730 4.340 -0.023 0.000 0.261 377 L C 0.245 177.124 176.870 0.016 0.000 1.153 377 L CA -0.583 54.269 54.840 0.019 0.000 0.808 377 L CB 0.177 42.244 42.059 0.012 0.000 1.126 377 L HN 0.672 nan 8.230 nan 0.000 0.460 378 D N 0.883 121.294 120.400 0.018 0.000 2.701 378 D HA -0.228 4.398 4.640 -0.023 0.000 0.235 378 D C 1.069 177.382 176.300 0.022 0.000 1.155 378 D CA 0.847 54.857 54.000 0.016 0.000 0.649 378 D CB -0.694 40.110 40.800 0.006 0.000 1.050 378 D HN 0.548 nan 8.370 nan 0.000 0.425 379 M N -0.602 119.018 119.600 0.032 0.000 2.358 379 M HA -0.154 4.312 4.480 -0.023 0.000 0.264 379 M C 1.939 178.266 176.300 0.045 0.000 1.064 379 M CA 1.327 56.651 55.300 0.041 0.000 1.093 379 M CB -0.136 32.495 32.600 0.052 0.000 1.401 379 M HN 0.131 nan 8.290 nan 0.000 0.440 380 E N 0.934 121.157 120.200 0.039 0.000 2.150 380 E HA -0.199 4.138 4.350 -0.023 0.000 0.193 380 E C 0.940 177.560 176.600 0.033 0.000 0.985 380 E CA 1.353 57.776 56.400 0.039 0.000 0.814 380 E CB -0.218 29.500 29.700 0.030 0.000 0.752 380 E HN 0.693 nan 8.360 nan 0.000 0.466 381 D N -0.727 119.687 120.400 0.023 0.000 2.324 381 D HA -0.034 4.592 4.640 -0.023 0.000 0.235 381 D C 0.984 177.298 176.300 0.022 0.000 1.095 381 D CA 0.049 54.058 54.000 0.015 0.000 0.871 381 D CB -0.357 40.443 40.800 0.000 0.000 0.906 381 D HN 0.068 nan 8.370 nan 0.000 0.522 382 C N 0.005 119.329 119.300 0.041 0.000 2.533 382 C HA 0.398 4.844 4.460 -0.023 0.000 0.272 382 C C 1.639 176.684 174.990 0.091 0.000 1.371 382 C CA 0.131 59.182 59.018 0.054 0.000 1.758 382 C CB -0.841 26.941 27.740 0.071 0.000 1.972 382 C HN 0.512 nan 8.230 nan 0.000 0.522 383 G N -1.250 107.610 108.800 0.100 0.000 2.537 383 G HA2 0.397 4.343 3.960 -0.023 0.000 0.273 383 G HA3 0.397 4.343 3.960 -0.023 0.000 0.273 383 G C -1.036 173.970 174.900 0.176 0.000 1.189 383 G CA -0.159 45.031 45.100 0.149 0.000 0.881 383 G HN 0.450 nan 8.290 nan 0.000 0.535 384 Y N 1.481 121.836 120.300 0.092 0.000 2.425 384 Y HA 0.315 4.851 4.550 -0.022 0.000 0.347 384 Y C -0.016 175.922 175.900 0.065 0.000 0.976 384 Y CA -1.033 57.123 58.100 0.093 0.000 1.190 384 Y CB 0.513 39.050 38.460 0.128 0.000 1.136 384 Y HN 0.290 nan 8.280 nan 0.000 0.517 385 N N 8.825 127.336 118.700 -0.314 0.000 2.521 385 N HA 0.199 4.925 4.740 -0.023 0.000 0.236 385 N C 0.139 175.365 175.510 -0.473 0.000 1.067 385 N CA -0.027 52.854 53.050 -0.281 0.000 0.939 385 N CB 0.365 38.757 38.487 -0.158 0.000 1.201 385 N HN 0.754 nan 8.380 nan 0.000 0.511 386 I N 0.000 120.352 120.570 -0.364 0.000 2.984 386 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 386 I CA 0.000 61.166 61.300 -0.224 0.000 1.566 386 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494