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 1apn_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNXXXXXX SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVX XXXXXQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 D N 0.971 121.372 120.400 0.001 0.000 2.358 2 D HA 0.514 5.174 4.640 0.034 0.000 0.244 2 D C 0.049 176.367 176.300 0.030 0.000 1.163 2 D CA 0.686 54.684 54.000 -0.003 0.000 0.945 2 D CB 0.873 41.638 40.800 -0.058 0.000 1.152 2 D HN 0.410 nan 8.370 nan 0.000 0.451 3 T N 1.640 116.220 114.554 0.043 0.000 2.767 3 T HA 0.451 4.821 4.350 0.034 0.000 0.284 3 T C -0.031 174.709 174.700 0.067 0.000 0.973 3 T CA -0.569 61.576 62.100 0.076 0.000 0.996 3 T CB 0.578 69.500 68.868 0.090 0.000 0.927 3 T HN 0.096 nan 8.240 nan 0.000 0.456 4 I N 3.498 124.124 120.570 0.094 0.000 2.545 4 I HA 0.483 4.673 4.170 0.034 0.000 0.292 4 I C -0.463 175.747 176.117 0.155 0.000 1.040 4 I CA -1.002 60.336 61.300 0.063 0.000 1.068 4 I CB 1.967 39.869 38.000 -0.164 0.000 1.251 4 I HN 0.315 nan 8.210 nan 0.000 0.424 5 V N 4.919 124.915 119.914 0.136 0.000 2.444 5 V HA 0.841 4.981 4.120 0.034 0.000 0.294 5 V C -0.041 176.155 176.094 0.169 0.000 1.022 5 V CA -0.432 61.970 62.300 0.171 0.000 0.850 5 V CB 1.767 33.679 31.823 0.149 0.000 0.992 5 V HN 0.917 nan 8.190 nan 0.000 0.426 6 A N 4.501 127.451 122.820 0.216 0.000 2.475 6 A HA 0.902 5.243 4.320 0.034 0.000 0.301 6 A C -1.305 176.435 177.584 0.260 0.000 1.059 6 A CA -0.583 51.584 52.037 0.218 0.000 0.710 6 A CB 2.200 21.302 19.000 0.170 0.000 1.288 6 A HN 0.600 nan 8.150 nan 0.000 0.408 7 V N 2.559 122.663 119.914 0.317 0.000 2.334 7 V HA 0.516 4.656 4.120 0.034 0.000 0.281 7 V C -0.456 175.758 176.094 0.201 0.000 1.016 7 V CA -0.267 62.197 62.300 0.273 0.000 0.832 7 V CB 0.941 32.970 31.823 0.344 0.000 0.999 7 V HN 1.063 nan 8.190 nan 0.000 0.439 8 E N 5.412 125.683 120.200 0.119 0.000 2.277 8 E HA 0.797 5.167 4.350 0.034 0.000 0.266 8 E C -1.353 175.203 176.600 -0.075 0.000 0.901 8 E CA -0.875 55.551 56.400 0.043 0.000 0.782 8 E CB 2.174 31.923 29.700 0.081 0.000 1.228 8 E HN 0.405 nan 8.360 nan 0.000 0.424 9 L N 2.583 123.698 121.223 -0.179 0.000 2.342 9 L HA 0.518 4.879 4.340 0.034 0.000 0.276 9 L C -1.074 175.704 176.870 -0.154 0.000 0.997 9 L CA -0.454 54.161 54.840 -0.374 0.000 0.838 9 L CB 1.032 42.612 42.059 -0.799 0.000 1.224 9 L HN 0.713 nan 8.230 nan 0.000 0.416 10 D N 0.746 121.071 120.400 -0.126 0.000 2.661 10 D HA 0.191 4.851 4.640 0.034 0.000 0.228 10 D C -0.032 176.269 176.300 0.002 0.000 1.210 10 D CA -0.434 53.571 54.000 0.009 0.000 0.826 10 D CB 2.323 43.188 40.800 0.107 0.000 1.542 10 D HN 0.356 nan 8.370 nan 0.000 0.447 11 T N -2.094 112.465 114.554 0.009 0.000 3.092 11 T HA 0.151 4.522 4.350 0.034 0.000 0.258 11 T C 0.195 174.853 174.700 -0.070 0.000 1.031 11 T CA -0.287 61.794 62.100 -0.032 0.000 0.925 11 T CB -0.784 68.017 68.868 -0.111 0.000 1.036 11 T HN 0.325 nan 8.240 nan 0.000 0.544 12 Y N 4.126 124.467 120.300 0.068 0.000 2.677 12 Y HA 0.258 4.828 4.550 0.034 0.000 0.335 12 Y C -1.867 174.082 175.900 0.082 0.000 1.162 12 Y CA -2.297 55.852 58.100 0.082 0.000 1.483 12 Y CB 0.241 38.749 38.460 0.081 0.000 1.209 12 Y HN 0.160 nan 8.280 nan 0.000 0.528 13 P HA -0.021 nan 4.420 nan 0.000 0.267 13 P C -0.488 176.897 177.300 0.141 0.000 1.328 13 P CA 0.091 63.269 63.100 0.130 0.000 0.990 13 P CB 0.275 32.038 31.700 0.104 0.000 1.168 22 Y N 0.268 120.634 120.300 0.110 0.000 2.385 22 Y HA 0.591 5.161 4.550 0.033 0.000 0.346 22 Y C -2.816 173.217 175.900 0.222 0.000 1.270 22 Y CA -2.350 55.821 58.100 0.118 0.000 1.472 22 Y CB -1.262 37.255 38.460 0.096 0.000 1.354 22 Y HN 0.050 nan 8.280 nan 0.000 0.611 23 P HA 0.033 nan 4.420 nan 0.000 0.264 23 P C -0.751 176.911 177.300 0.603 0.000 1.183 23 P CA 0.766 64.058 63.100 0.320 0.000 0.763 23 P CB 0.181 31.961 31.700 0.134 0.000 0.807 24 H N 1.693 121.027 119.070 0.439 0.000 2.985 24 H HA 0.544 5.121 4.556 0.035 0.000 0.360 24 H C -1.214 174.315 175.328 0.334 0.000 1.221 24 H CA -1.189 55.134 56.048 0.457 0.000 1.121 24 H CB 1.191 31.097 29.762 0.240 0.000 1.854 24 H HN 0.301 nan 8.280 nan 0.000 0.551 25 I N 0.908 121.664 120.570 0.309 0.000 2.392 25 I HA 0.594 4.784 4.170 0.034 0.000 0.295 25 I C -0.340 175.908 176.117 0.218 0.000 0.985 25 I CA -0.328 61.017 61.300 0.075 0.000 1.221 25 I CB 1.233 39.221 38.000 -0.021 0.000 1.366 25 I HN 0.835 nan 8.210 nan 0.000 0.467 26 G N 7.200 116.107 108.800 0.178 0.000 2.612 26 G HA2 0.588 4.568 3.960 0.034 0.000 0.298 26 G HA3 0.588 4.568 3.960 0.034 0.000 0.298 26 G C -1.419 173.553 174.900 0.119 0.000 1.336 26 G CA -0.598 44.611 45.100 0.181 0.000 0.953 26 G HN 0.554 nan 8.290 nan 0.000 0.482 27 I N 1.464 122.076 120.570 0.071 0.000 2.321 27 I HA 0.235 4.425 4.170 0.034 0.000 0.291 27 I C -0.900 175.216 176.117 -0.002 0.000 0.998 27 I CA -0.646 60.694 61.300 0.066 0.000 1.227 27 I CB 1.687 39.722 38.000 0.058 0.000 1.368 27 I HN 0.221 nan 8.210 nan 0.000 0.466 28 D N 7.965 128.416 120.400 0.085 0.000 2.392 28 D HA 0.366 5.026 4.640 0.034 0.000 0.228 28 D C -0.364 176.014 176.300 0.131 0.000 1.074 28 D CA -0.179 53.875 54.000 0.090 0.000 0.838 28 D CB 1.895 42.840 40.800 0.242 0.000 1.067 28 D HN 0.135 nan 8.370 nan 0.000 0.511 29 I N 2.987 123.593 120.570 0.061 0.000 2.330 29 I HA 0.118 4.308 4.170 0.034 0.000 0.286 29 I C 1.227 177.412 176.117 0.113 0.000 1.025 29 I CA -0.340 61.036 61.300 0.126 0.000 1.197 29 I CB 0.804 38.892 38.000 0.148 0.000 1.358 29 I HN 0.408 nan 8.210 nan 0.000 0.467 30 K N 1.635 122.150 120.400 0.192 0.000 3.548 30 K HA -0.217 4.123 4.320 0.034 0.000 0.310 30 K C 0.580 177.232 176.600 0.087 0.000 1.282 30 K CA 1.277 57.685 56.287 0.202 0.000 1.008 30 K CB -0.704 31.868 32.500 0.120 0.000 1.265 30 K HN 0.578 nan 8.250 nan 0.000 0.430 31 S N -0.592 115.000 115.700 -0.179 0.000 2.599 31 S HA 0.413 4.903 4.470 0.034 0.000 0.294 31 S C 0.530 174.440 174.600 -1.150 0.000 1.094 31 S CA -0.312 57.539 58.200 -0.582 0.000 0.931 31 S CB 2.423 65.446 63.200 -0.295 0.000 1.093 31 S HN 0.076 nan 8.310 nan 0.000 0.488 32 V N 2.872 121.919 119.914 -1.445 0.000 2.970 32 V HA 0.136 4.276 4.120 0.034 0.000 0.260 32 V C 1.590 177.462 176.094 -0.370 0.000 1.100 32 V CA 1.963 63.725 62.300 -0.896 0.000 1.122 32 V CB -0.800 30.697 31.823 -0.543 0.000 0.721 32 V HN 0.832 nan 8.190 nan 0.000 0.483 33 R N 0.845 121.156 120.500 -0.315 0.000 2.612 33 R HA 0.470 4.830 4.340 0.034 0.000 0.273 33 R C 0.496 176.702 176.300 -0.158 0.000 1.376 33 R CA 0.456 56.447 56.100 -0.183 0.000 1.171 33 R CB -1.182 29.027 30.300 -0.152 0.000 1.151 33 R HN 0.544 nan 8.270 nan 0.000 0.560 34 S N 2.401 118.030 115.700 -0.119 0.000 2.642 34 S HA -0.042 4.448 4.470 0.034 0.000 0.308 34 S C 0.840 175.353 174.600 -0.145 0.000 1.255 34 S CA -0.266 57.876 58.200 -0.097 0.000 1.057 34 S CB 0.669 63.852 63.200 -0.029 0.000 0.785 34 S HN 0.655 nan 8.310 nan 0.000 0.500 35 K N 1.316 121.576 120.400 -0.233 0.000 2.217 35 K HA 0.067 4.407 4.320 0.034 0.000 0.202 35 K C 0.522 176.919 176.600 -0.338 0.000 1.051 35 K CA 0.987 57.046 56.287 -0.381 0.000 0.952 35 K CB -0.042 31.957 32.500 -0.835 0.000 0.736 35 K HN 0.520 nan 8.250 nan 0.000 0.453 36 K N 0.115 120.378 120.400 -0.229 0.000 2.557 36 K HA 0.161 4.501 4.320 0.034 0.000 0.257 36 K C -1.456 175.150 176.600 0.011 0.000 0.933 36 K CA -0.330 55.912 56.287 -0.074 0.000 0.820 36 K CB 1.556 34.035 32.500 -0.035 0.000 1.330 36 K HN 0.004 nan 8.250 nan 0.000 0.432 37 T N 0.005 114.597 114.554 0.063 0.000 2.901 37 T HA 0.949 5.319 4.350 0.034 0.000 0.293 37 T C -0.953 173.867 174.700 0.199 0.000 1.084 37 T CA -0.767 61.413 62.100 0.134 0.000 1.008 37 T CB 1.824 70.723 68.868 0.052 0.000 1.170 37 T HN 0.681 nan 8.240 nan 0.000 0.509 38 A N 1.019 124.010 122.820 0.284 0.000 2.539 38 A HA 0.754 5.094 4.320 0.034 0.000 0.296 38 A C -0.552 177.286 177.584 0.423 0.000 1.073 38 A CA -1.072 51.130 52.037 0.276 0.000 0.700 38 A CB 1.527 20.642 19.000 0.193 0.000 1.296 38 A HN 1.008 nan 8.150 nan 0.000 0.405 39 K N 0.558 121.129 120.400 0.284 0.000 2.412 39 K HA 0.193 4.533 4.320 0.034 0.000 0.281 39 K C -1.257 175.571 176.600 0.381 0.000 1.027 39 K CA 0.192 56.612 56.287 0.222 0.000 0.989 39 K CB 0.400 32.735 32.500 -0.275 0.000 0.935 39 K HN 0.626 nan 8.250 nan 0.000 0.475 40 W N 5.161 126.619 121.300 0.265 0.000 2.739 40 W HA 0.329 5.005 4.660 0.027 0.000 0.331 40 W C -1.265 175.366 176.519 0.187 0.000 1.049 40 W CA -0.958 56.512 57.345 0.209 0.000 1.234 40 W CB 1.066 30.651 29.460 0.208 0.000 1.404 40 W HN 0.454 nan 8.180 nan 0.000 0.477 41 N N 7.143 125.738 118.700 -0.175 0.000 2.645 41 N HA 0.083 4.843 4.740 0.034 0.000 0.233 41 N C 0.197 175.225 175.510 -0.803 0.000 1.058 41 N CA -0.366 52.461 53.050 -0.372 0.000 0.942 41 N CB 0.798 39.178 38.487 -0.179 0.000 1.210 41 N HN 0.412 nan 8.380 nan 0.000 0.512 42 M N 1.450 120.382 119.600 -1.113 0.000 2.235 42 M HA -0.090 4.410 4.480 0.034 0.000 0.336 42 M C -0.148 175.767 176.300 -0.642 0.000 1.146 42 M CA 1.125 55.715 55.300 -1.182 0.000 1.018 42 M CB -0.093 32.013 32.600 -0.824 0.000 1.694 42 M HN 0.415 nan 8.290 nan 0.000 0.451 43 Q N 3.504 122.983 119.800 -0.535 0.000 2.397 43 Q HA 0.256 4.617 4.340 0.034 0.000 0.260 43 Q C -0.670 175.191 176.000 -0.232 0.000 1.002 43 Q CA -0.558 54.920 55.803 -0.542 0.000 0.716 43 Q CB 1.190 29.321 28.738 -1.012 0.000 1.258 43 Q HN 0.625 nan 8.270 nan 0.000 0.477 44 N N 0.739 119.344 118.700 -0.159 0.000 2.454 44 N HA -0.019 4.742 4.740 0.034 0.000 0.260 44 N C 0.937 176.424 175.510 -0.038 0.000 1.218 44 N CA 2.019 55.032 53.050 -0.063 0.000 0.904 44 N CB 0.825 39.268 38.487 -0.074 0.000 1.065 44 N HN 0.927 nan 8.380 nan 0.000 0.462 45 G N 2.140 110.952 108.800 0.019 0.000 2.196 45 G HA2 -0.256 3.724 3.960 0.034 0.000 0.268 45 G HA3 -0.256 3.724 3.960 0.034 0.000 0.268 45 G C -0.041 174.879 174.900 0.035 0.000 0.975 45 G CA 0.505 45.621 45.100 0.028 0.000 0.648 45 G HN 0.591 nan 8.290 nan 0.000 0.538 46 K N 0.124 120.553 120.400 0.048 0.000 2.118 46 K HA 0.611 4.952 4.320 0.034 0.000 0.254 46 K C 0.349 177.043 176.600 0.157 0.000 0.961 46 K CA -0.828 55.508 56.287 0.083 0.000 0.876 46 K CB 2.299 34.816 32.500 0.029 0.000 1.077 46 K HN 0.066 nan 8.250 nan 0.000 0.440 47 V N 1.677 121.633 119.914 0.069 0.000 2.508 47 V HA 0.245 4.386 4.120 0.034 0.000 0.281 47 V C 0.929 176.850 176.094 -0.288 0.000 1.041 47 V CA -0.344 61.901 62.300 -0.092 0.000 1.016 47 V CB 0.801 32.585 31.823 -0.065 0.000 0.984 47 V HN 0.865 nan 8.190 nan 0.000 0.478 48 G N 3.182 111.407 108.800 -0.958 0.000 2.461 48 G HA2 0.642 4.622 3.960 0.034 0.000 0.329 48 G HA3 0.642 4.622 3.960 0.034 0.000 0.329 48 G C -0.610 173.648 174.900 -1.071 0.000 1.170 48 G CA -0.430 43.742 45.100 -1.547 0.000 0.935 48 G HN 0.599 nan 8.290 nan 0.000 0.492 49 T N 0.145 114.299 114.554 -0.666 0.000 2.879 49 T HA 0.626 4.996 4.350 0.034 0.000 0.290 49 T C -0.194 174.228 174.700 -0.465 0.000 0.993 49 T CA -0.113 61.706 62.100 -0.468 0.000 0.975 49 T CB 1.527 70.159 68.868 -0.393 0.000 0.981 49 T HN 0.888 nan 8.240 nan 0.000 0.439 50 A N 3.203 125.659 122.820 -0.605 0.000 2.304 50 A HA 0.713 5.053 4.320 0.034 0.000 0.323 50 A C -0.735 176.518 177.584 -0.552 0.000 1.195 50 A CA -0.694 50.978 52.037 -0.609 0.000 0.826 50 A CB 0.602 19.024 19.000 -0.963 0.000 1.184 50 A HN 0.878 nan 8.150 nan 0.000 0.496 51 H N 2.469 121.448 119.070 -0.153 0.000 2.708 51 H HA 0.422 4.997 4.556 0.032 0.000 0.320 51 H C -1.237 174.056 175.328 -0.058 0.000 0.991 51 H CA -0.338 55.659 56.048 -0.085 0.000 1.243 51 H CB 1.303 31.028 29.762 -0.062 0.000 1.446 51 H HN 0.473 nan 8.280 nan 0.000 0.502 52 I N 5.227 125.830 120.570 0.055 0.000 2.392 52 I HA 0.290 4.480 4.170 0.034 0.000 0.295 52 I C 0.524 176.651 176.117 0.017 0.000 0.985 52 I CA -0.452 60.885 61.300 0.061 0.000 1.221 52 I CB 1.211 39.250 38.000 0.064 0.000 1.366 52 I HN 0.418 nan 8.210 nan 0.000 0.467 53 I N 3.148 123.685 120.570 -0.055 0.000 2.802 53 I HA 0.632 4.823 4.170 0.034 0.000 0.298 53 I C -1.791 174.158 176.117 -0.280 0.000 1.176 53 I CA -1.001 60.177 61.300 -0.203 0.000 1.025 53 I CB 2.422 40.337 38.000 -0.142 0.000 1.243 53 I HN 0.567 nan 8.210 nan 0.000 0.424 54 Y N 4.248 124.148 120.300 -0.667 0.000 2.544 54 Y HA 0.630 5.199 4.550 0.033 0.000 0.342 54 Y C -1.679 174.012 175.900 -0.350 0.000 1.062 54 Y CA -0.572 57.211 58.100 -0.527 0.000 1.023 54 Y CB 2.098 40.100 38.460 -0.762 0.000 1.308 54 Y HN 0.934 nan 8.280 nan 0.000 0.457 55 N N -0.074 118.069 118.700 -0.929 0.000 2.396 55 N HA 0.292 5.052 4.740 0.034 0.000 0.275 55 N C -0.709 174.293 175.510 -0.846 0.000 1.218 55 N CA -0.210 52.479 53.050 -0.602 0.000 0.812 55 N CB 1.640 39.931 38.487 -0.327 0.000 1.592 55 N HN 0.442 nan 8.380 nan 0.000 0.480 56 S N -0.378 115.105 115.700 -0.362 0.000 2.489 56 S HA -0.019 4.471 4.470 0.034 0.000 0.228 56 S C 1.320 175.824 174.600 -0.160 0.000 0.995 56 S CA 0.594 58.688 58.200 -0.177 0.000 0.934 56 S CB -0.438 62.782 63.200 0.034 0.000 0.771 56 S HN 0.349 nan 8.310 nan 0.000 0.522 57 V N 2.772 122.587 119.914 -0.164 0.000 2.244 57 V HA -0.132 4.008 4.120 0.034 0.000 0.244 57 V C 2.431 178.436 176.094 -0.149 0.000 1.042 57 V CA 2.133 64.358 62.300 -0.124 0.000 1.006 57 V CB -0.701 31.058 31.823 -0.106 0.000 0.641 57 V HN 0.417 nan 8.190 nan 0.000 0.446 58 D N -0.352 119.927 120.400 -0.201 0.000 2.149 58 D HA -0.073 4.588 4.640 0.034 0.000 0.201 58 D C 1.052 177.227 176.300 -0.207 0.000 0.972 58 D CA 0.606 54.491 54.000 -0.192 0.000 0.835 58 D CB -0.203 40.475 40.800 -0.204 0.000 0.966 58 D HN 0.408 nan 8.370 nan 0.000 0.476 59 K N -0.365 119.834 120.400 -0.336 0.000 3.239 59 K HA -0.228 4.112 4.320 0.034 0.000 0.270 59 K C -0.232 176.305 176.600 -0.105 0.000 1.049 59 K CA 0.217 56.370 56.287 -0.222 0.000 0.769 59 K CB -0.941 31.519 32.500 -0.067 0.000 1.305 59 K HN 0.033 nan 8.250 nan 0.000 0.469 60 R N 1.492 121.877 120.500 -0.191 0.000 2.500 60 R HA 0.350 4.710 4.340 0.034 0.000 0.299 60 R C -1.582 174.769 176.300 0.085 0.000 1.038 60 R CA -0.819 55.258 56.100 -0.039 0.000 0.903 60 R CB 0.905 31.149 30.300 -0.093 0.000 1.177 60 R HN 0.167 nan 8.270 nan 0.000 0.455 61 L N 3.241 124.635 121.223 0.284 0.000 2.281 61 L HA 0.571 4.931 4.340 0.034 0.000 0.285 61 L C -1.101 175.899 176.870 0.217 0.000 1.074 61 L CA 0.661 55.705 54.840 0.340 0.000 0.817 61 L CB 1.382 43.688 42.059 0.413 0.000 1.168 61 L HN 0.671 nan 8.230 nan 0.000 0.434 62 S N 3.582 119.366 115.700 0.140 0.000 2.542 62 S HA 0.965 5.455 4.470 0.034 0.000 0.293 62 S C -0.947 173.712 174.600 0.099 0.000 1.089 62 S CA -0.394 57.869 58.200 0.104 0.000 0.961 62 S CB 1.881 65.109 63.200 0.046 0.000 1.062 62 S HN 0.936 nan 8.310 nan 0.000 0.483 63 A N 1.690 124.566 122.820 0.093 0.000 2.459 63 A HA 0.746 5.086 4.320 0.034 0.000 0.296 63 A C -1.449 176.169 177.584 0.056 0.000 1.039 63 A CA -0.619 51.464 52.037 0.078 0.000 0.698 63 A CB 1.138 20.192 19.000 0.089 0.000 1.261 63 A HN 0.628 nan 8.150 nan 0.000 0.405 64 V N 1.836 121.779 119.914 0.049 0.000 2.487 64 V HA 0.630 4.771 4.120 0.034 0.000 0.298 64 V C -0.441 175.652 176.094 -0.003 0.000 1.028 64 V CA -0.694 61.638 62.300 0.054 0.000 0.860 64 V CB 1.535 33.421 31.823 0.105 0.000 0.991 64 V HN 0.690 nan 8.190 nan 0.000 0.427 65 V N 3.990 123.892 119.914 -0.021 0.000 2.409 65 V HA 0.743 4.883 4.120 0.034 0.000 0.291 65 V C 0.117 176.217 176.094 0.010 0.000 1.020 65 V CA -0.197 62.051 62.300 -0.086 0.000 0.848 65 V CB 1.822 33.524 31.823 -0.200 0.000 0.990 65 V HN 1.075 nan 8.190 nan 0.000 0.430 66 S N 4.004 119.666 115.700 -0.063 0.000 2.632 66 S HA 0.860 5.351 4.470 0.034 0.000 0.289 66 S C -1.465 173.062 174.600 -0.120 0.000 1.115 66 S CA -0.803 57.410 58.200 0.020 0.000 0.889 66 S CB 1.972 65.204 63.200 0.054 0.000 1.116 66 S HN 0.407 nan 8.310 nan 0.000 0.486 67 Y N 0.377 120.706 120.300 0.049 0.000 2.462 67 Y HA 0.555 5.122 4.550 0.027 0.000 0.346 67 Y C -2.599 173.300 175.900 -0.001 0.000 0.976 67 Y CA -2.109 55.993 58.100 0.004 0.000 1.044 67 Y CB 1.775 40.252 38.460 0.029 0.000 1.230 67 Y HN 0.511 nan 8.280 nan 0.000 0.455 68 P HA 0.111 nan 4.420 nan 0.000 0.265 68 P C 0.633 177.981 177.300 0.080 0.000 1.193 68 P CA 1.763 64.914 63.100 0.085 0.000 0.765 68 P CB 0.169 31.904 31.700 0.059 0.000 0.823 69 N N -0.596 118.139 118.700 0.059 0.000 2.946 69 N HA -0.260 4.500 4.740 0.034 0.000 0.223 69 N C 0.595 176.134 175.510 0.049 0.000 0.850 69 N CA 1.585 54.660 53.050 0.042 0.000 1.057 69 N CB -1.988 36.513 38.487 0.024 0.000 1.020 69 N HN 0.839 nan 8.380 nan 0.000 0.616 70 A N -0.586 122.282 122.820 0.080 0.000 2.247 70 A HA 0.714 5.054 4.320 0.034 0.000 0.313 70 A C 0.583 178.235 177.584 0.112 0.000 1.109 70 A CA 1.156 53.242 52.037 0.082 0.000 0.890 70 A CB -0.083 18.964 19.000 0.080 0.000 1.239 70 A HN 1.775 nan 8.150 nan 0.000 0.506 71 D N -0.344 120.121 120.400 0.110 0.000 2.344 71 D HA 0.512 5.172 4.640 0.034 0.000 0.244 71 D C 0.062 176.464 176.300 0.169 0.000 1.134 71 D CA 0.300 54.368 54.000 0.114 0.000 0.930 71 D CB 0.483 41.336 40.800 0.089 0.000 1.175 71 D HN 0.591 nan 8.370 nan 0.000 0.437 72 S N -0.785 114.997 115.700 0.137 0.000 2.508 72 S HA 0.653 5.143 4.470 0.034 0.000 0.284 72 S C -0.073 174.621 174.600 0.155 0.000 1.192 72 S CA -0.364 57.922 58.200 0.143 0.000 1.070 72 S CB 1.447 64.708 63.200 0.101 0.000 1.004 72 S HN 0.985 nan 8.310 nan 0.000 0.493 73 A N 2.788 125.720 122.820 0.187 0.000 2.304 73 A HA 0.750 5.090 4.320 0.034 0.000 0.323 73 A C 0.186 177.840 177.584 0.117 0.000 1.195 73 A CA -0.741 51.403 52.037 0.180 0.000 0.826 73 A CB 0.473 19.639 19.000 0.276 0.000 1.184 73 A HN 0.783 nan 8.150 nan 0.000 0.496 74 T N -0.953 113.663 114.554 0.104 0.000 2.893 74 T HA 0.671 5.041 4.350 0.034 0.000 0.293 74 T C -0.925 173.832 174.700 0.096 0.000 1.027 74 T CA -0.765 61.386 62.100 0.085 0.000 0.988 74 T CB 1.373 70.282 68.868 0.070 0.000 1.043 74 T HN 1.383 nan 8.240 nan 0.000 0.461 75 V N 1.504 121.476 119.914 0.098 0.000 2.760 75 V HA 0.798 4.938 4.120 0.034 0.000 0.309 75 V C -1.043 175.127 176.094 0.126 0.000 1.077 75 V CA -0.263 62.107 62.300 0.117 0.000 0.910 75 V CB 2.358 34.255 31.823 0.124 0.000 1.008 75 V HN 1.199 nan 8.190 nan 0.000 0.424 76 S N 4.763 120.549 115.700 0.144 0.000 2.568 76 S HA 0.854 5.345 4.470 0.034 0.000 0.293 76 S C -1.916 172.836 174.600 0.253 0.000 1.089 76 S CA -0.435 57.860 58.200 0.158 0.000 0.945 76 S CB 1.864 65.124 63.200 0.099 0.000 1.077 76 S HN 0.847 nan 8.310 nan 0.000 0.485 77 Y N 1.137 121.491 120.300 0.090 0.000 2.480 77 Y HA 0.285 4.855 4.550 0.033 0.000 0.329 77 Y C -1.850 174.111 175.900 0.101 0.000 1.127 77 Y CA -1.025 57.130 58.100 0.092 0.000 1.037 77 Y CB 1.200 39.725 38.460 0.107 0.000 1.320 77 Y HN 0.565 nan 8.280 nan 0.000 0.446 78 D N 4.988 125.056 120.400 -0.553 0.000 2.325 78 D HA 0.420 5.081 4.640 0.034 0.000 0.251 78 D C -1.024 174.959 176.300 -0.528 0.000 1.196 78 D CA 0.464 54.226 54.000 -0.397 0.000 0.866 78 D CB 1.862 42.480 40.800 -0.303 0.000 1.101 78 D HN 0.352 nan 8.370 nan 0.000 0.476 79 V N 2.384 122.223 119.914 -0.126 0.000 2.891 79 V HA 0.160 4.301 4.120 0.034 0.000 0.304 79 V C -1.760 174.432 176.094 0.162 0.000 1.171 79 V CA -0.841 61.465 62.300 0.011 0.000 0.943 79 V CB 2.703 34.637 31.823 0.186 0.000 1.037 79 V HN 0.326 nan 8.190 nan 0.000 0.427 80 D N 4.870 125.329 120.400 0.098 0.000 2.443 80 D HA 0.364 5.024 4.640 0.034 0.000 0.221 80 D C 1.068 177.394 176.300 0.043 0.000 1.097 80 D CA -0.186 53.885 54.000 0.118 0.000 0.865 80 D CB 1.244 42.053 40.800 0.015 0.000 1.034 80 D HN 0.523 nan 8.370 nan 0.000 0.511 81 L N 2.449 123.688 121.223 0.027 0.000 2.353 81 L HA -0.095 4.265 4.340 0.034 0.000 0.220 81 L C 1.217 178.011 176.870 -0.127 0.000 1.133 81 L CA 0.635 55.441 54.840 -0.057 0.000 0.798 81 L CB -0.146 41.782 42.059 -0.217 0.000 0.922 81 L HN 0.354 nan 8.230 nan 0.000 0.445 82 D N 0.220 120.412 120.400 -0.346 0.000 2.182 82 D HA -0.167 4.493 4.640 0.034 0.000 0.201 82 D C 1.711 177.623 176.300 -0.646 0.000 0.986 82 D CA 1.034 54.430 54.000 -1.007 0.000 0.847 82 D CB -0.099 40.192 40.800 -0.849 0.000 0.942 82 D HN 0.266 nan 8.370 nan 0.000 0.467 83 N N -0.694 117.838 118.700 -0.281 0.000 2.353 83 N HA 0.018 4.778 4.740 0.034 0.000 0.185 83 N C 1.164 176.661 175.510 -0.022 0.000 1.098 83 N CA 0.167 53.137 53.050 -0.133 0.000 0.872 83 N CB 0.886 39.327 38.487 -0.078 0.000 0.970 83 N HN 0.140 nan 8.380 nan 0.000 0.467 84 V N -0.159 119.765 119.914 0.016 0.000 3.013 84 V HA 0.255 4.395 4.120 0.034 0.000 0.238 84 V C 0.850 177.030 176.094 0.144 0.000 1.161 84 V CA 0.410 62.761 62.300 0.085 0.000 1.170 84 V CB 0.507 32.387 31.823 0.096 0.000 0.917 84 V HN 0.010 nan 8.190 nan 0.000 0.478 85 L N 1.808 123.160 121.223 0.215 0.000 2.334 85 L HA 0.473 4.833 4.340 0.034 0.000 0.270 85 L C -2.206 174.919 176.870 0.426 0.000 1.018 85 L CA -1.932 53.075 54.840 0.278 0.000 0.811 85 L CB 1.514 43.728 42.059 0.259 0.000 1.271 85 L HN 0.069 nan 8.230 nan 0.000 0.443 86 P HA -0.047 nan 4.420 nan 0.000 0.270 86 P C -0.029 177.292 177.300 0.036 0.000 1.227 86 P CA -0.054 63.173 63.100 0.212 0.000 0.788 86 P CB 0.867 32.644 31.700 0.128 0.000 0.926 87 E N 0.388 120.378 120.200 -0.350 0.000 2.107 87 E HA -0.110 4.260 4.350 0.034 0.000 0.191 87 E C -0.283 175.980 176.600 -0.562 0.000 0.982 87 E CA 0.758 56.544 56.400 -1.023 0.000 0.809 87 E CB 0.061 29.149 29.700 -1.019 0.000 0.756 87 E HN 0.431 nan 8.360 nan 0.000 0.459 88 W N 0.876 122.041 121.300 -0.225 0.000 2.475 88 W HA 0.350 5.030 4.660 0.033 0.000 0.317 88 W C -0.385 176.086 176.519 -0.080 0.000 1.046 88 W CA -0.803 56.460 57.345 -0.136 0.000 1.215 88 W CB 1.489 30.843 29.460 -0.178 0.000 1.335 88 W HN -0.186 nan 8.180 nan 0.000 0.471 89 V N 0.624 120.636 119.914 0.163 0.000 3.156 89 V HA 0.696 4.836 4.120 0.034 0.000 0.311 89 V C -0.728 175.399 176.094 0.056 0.000 1.208 89 V CA -1.836 60.510 62.300 0.077 0.000 1.063 89 V CB 2.146 33.977 31.823 0.015 0.000 1.098 89 V HN 0.508 nan 8.190 nan 0.000 0.452 90 R N 0.092 120.581 120.500 -0.018 0.000 2.670 90 R HA 0.816 5.177 4.340 0.034 0.000 0.289 90 R C -1.139 175.036 176.300 -0.208 0.000 0.965 90 R CA -0.599 55.463 56.100 -0.062 0.000 0.899 90 R CB 2.243 32.510 30.300 -0.055 0.000 1.173 90 R HN 0.978 nan 8.270 nan 0.000 0.456 91 V N -0.564 119.193 119.914 -0.261 0.000 2.581 91 V HA 1.013 5.153 4.120 0.034 0.000 0.303 91 V C 0.023 175.875 176.094 -0.404 0.000 1.041 91 V CA -0.381 61.623 62.300 -0.494 0.000 0.907 91 V CB 1.555 33.034 31.823 -0.573 0.000 0.994 91 V HN 0.901 nan 8.190 nan 0.000 0.442 92 G N 2.541 110.780 108.800 -0.935 0.000 2.606 92 G HA2 0.613 4.593 3.960 0.034 0.000 0.300 92 G HA3 0.613 4.593 3.960 0.034 0.000 0.300 92 G C -1.926 172.436 174.900 -0.896 0.000 1.360 92 G CA -1.056 43.636 45.100 -0.680 0.000 0.783 92 G HN 0.853 nan 8.290 nan 0.000 0.484 93 L N 0.714 121.588 121.223 -0.581 0.000 2.346 93 L HA 0.737 5.097 4.340 0.034 0.000 0.276 93 L C 0.130 176.934 176.870 -0.109 0.000 1.006 93 L CA -0.724 53.814 54.840 -0.502 0.000 0.817 93 L CB 2.030 43.560 42.059 -0.883 0.000 1.272 93 L HN 0.520 nan 8.230 nan 0.000 0.421 94 S N 1.416 117.073 115.700 -0.071 0.000 2.599 94 S HA 0.948 5.438 4.470 0.034 0.000 0.294 94 S C -1.185 173.333 174.600 -0.136 0.000 1.094 94 S CA -0.374 57.760 58.200 -0.110 0.000 0.931 94 S CB 2.066 65.137 63.200 -0.214 0.000 1.093 94 S HN 0.716 nan 8.310 nan 0.000 0.488 95 A N 1.563 124.318 122.820 -0.109 0.000 2.589 95 A HA 0.780 5.120 4.320 0.034 0.000 0.296 95 A C -1.036 176.536 177.584 -0.020 0.000 1.062 95 A CA -0.596 51.407 52.037 -0.057 0.000 0.686 95 A CB 1.427 20.395 19.000 -0.055 0.000 1.282 95 A HN 1.258 nan 8.150 nan 0.000 0.404 96 S N 0.155 115.886 115.700 0.051 0.000 2.548 96 S HA 0.809 5.299 4.470 0.034 0.000 0.276 96 S C -0.397 174.319 174.600 0.193 0.000 1.129 96 S CA -0.034 58.221 58.200 0.091 0.000 0.931 96 S CB 1.371 64.614 63.200 0.072 0.000 1.068 96 S HN 1.770 nan 8.310 nan 0.000 0.480 97 T N 0.506 115.157 114.554 0.163 0.000 2.867 97 T HA 0.766 5.136 4.350 0.034 0.000 0.282 97 T C 0.847 175.707 174.700 0.266 0.000 1.000 97 T CA -0.359 61.850 62.100 0.181 0.000 1.042 97 T CB 1.055 69.991 68.868 0.113 0.000 0.973 97 T HN 1.005 nan 8.240 nan 0.000 0.465 98 G N 1.382 110.373 108.800 0.318 0.000 2.516 98 G HA2 0.423 4.404 3.960 0.034 0.000 0.276 98 G HA3 0.423 4.404 3.960 0.034 0.000 0.276 98 G C 0.596 175.612 174.900 0.192 0.000 1.390 98 G CA -1.003 44.317 45.100 0.367 0.000 1.050 98 G HN 1.166 nan 8.290 nan 0.000 0.519 99 L N -1.345 119.875 121.223 -0.005 0.000 2.821 99 L HA 0.513 4.873 4.340 0.034 0.000 0.239 99 L C -1.102 175.497 176.870 -0.452 0.000 1.391 99 L CA -0.686 54.033 54.840 -0.202 0.000 1.231 99 L CB -1.084 40.840 42.059 -0.225 0.000 1.598 99 L HN 0.232 nan 8.230 nan 0.000 0.428 100 Y N -0.664 119.629 120.300 -0.013 0.000 2.602 100 Y HA 0.516 5.086 4.550 0.034 0.000 0.342 100 Y C 0.099 175.984 175.900 -0.025 0.000 1.029 100 Y CA -1.087 56.990 58.100 -0.038 0.000 1.080 100 Y CB 1.228 39.648 38.460 -0.066 0.000 1.284 100 Y HN 0.041 nan 8.280 nan 0.000 0.485 101 K N 2.935 123.419 120.400 0.140 0.000 2.258 101 K HA 0.302 4.643 4.320 0.034 0.000 0.284 101 K C -0.979 175.671 176.600 0.083 0.000 1.051 101 K CA 0.036 56.369 56.287 0.077 0.000 0.923 101 K CB 0.372 32.899 32.500 0.045 0.000 1.046 101 K HN 0.976 nan 8.250 nan 0.000 0.474 102 E N 1.026 121.265 120.200 0.064 0.000 2.392 102 E HA 0.192 4.562 4.350 0.034 0.000 0.281 102 E C -1.352 175.276 176.600 0.046 0.000 1.088 102 E CA -0.906 55.523 56.400 0.049 0.000 0.850 102 E CB 0.546 30.270 29.700 0.040 0.000 1.267 102 E HN 0.516 nan 8.360 nan 0.000 0.438 103 T N -0.858 113.725 114.554 0.049 0.000 2.932 103 T HA 0.602 4.972 4.350 0.034 0.000 0.289 103 T C -0.580 174.160 174.700 0.067 0.000 1.039 103 T CA -0.994 61.135 62.100 0.048 0.000 1.024 103 T CB 1.004 69.898 68.868 0.043 0.000 1.090 103 T HN 0.482 nan 8.240 nan 0.000 0.496 104 N N 0.774 119.504 118.700 0.051 0.000 2.746 104 N HA 0.385 5.145 4.740 0.034 0.000 0.250 104 N C -1.198 174.337 175.510 0.042 0.000 1.146 104 N CA -0.560 52.528 53.050 0.064 0.000 0.828 104 N CB 1.301 39.801 38.487 0.023 0.000 1.158 104 N HN 0.601 nan 8.380 nan 0.000 0.519 105 T N 1.996 116.600 114.554 0.083 0.000 2.799 105 T HA 0.380 4.750 4.350 0.034 0.000 0.286 105 T C 0.170 174.922 174.700 0.086 0.000 0.973 105 T CA -0.367 61.760 62.100 0.046 0.000 1.035 105 T CB 1.013 69.918 68.868 0.062 0.000 0.932 105 T HN 0.154 nan 8.240 nan 0.000 0.469 106 I N 4.373 124.941 120.570 -0.003 0.000 2.336 106 I HA 0.207 4.398 4.170 0.034 0.000 0.292 106 I C 0.510 176.709 176.117 0.137 0.000 0.991 106 I CA -0.514 60.838 61.300 0.087 0.000 1.227 106 I CB 1.549 39.510 38.000 -0.065 0.000 1.366 106 I HN 0.548 nan 8.210 nan 0.000 0.466 107 L N 4.590 125.975 121.223 0.272 0.000 2.249 107 L HA 0.067 4.427 4.340 0.034 0.000 0.207 107 L C 0.864 178.033 176.870 0.498 0.000 1.090 107 L CA 0.822 55.855 54.840 0.321 0.000 0.802 107 L CB -0.265 41.924 42.059 0.216 0.000 0.947 107 L HN 0.785 nan 8.230 nan 0.000 0.453 108 S N -2.773 113.247 115.700 0.533 0.000 2.537 108 S HA 0.498 4.988 4.470 0.034 0.000 0.271 108 S C -2.034 172.985 174.600 0.697 0.000 1.148 108 S CA -0.787 57.743 58.200 0.550 0.000 0.868 108 S CB 1.455 64.856 63.200 0.335 0.000 1.115 108 S HN 0.085 nan 8.310 nan 0.000 0.461 109 W N 3.096 124.695 121.300 0.498 0.000 3.042 109 W HA 0.716 5.393 4.660 0.027 0.000 0.337 109 W C -1.141 175.630 176.519 0.420 0.000 1.086 109 W CA -0.408 57.257 57.345 0.533 0.000 1.236 109 W CB 1.794 31.662 29.460 0.680 0.000 1.381 109 W HN 1.250 nan 8.180 nan 0.000 0.472 110 S N 5.114 121.006 115.700 0.321 0.000 2.548 110 S HA 0.873 5.363 4.470 0.034 0.000 0.286 110 S C -1.628 172.767 174.600 -0.341 0.000 1.098 110 S CA -0.582 57.513 58.200 -0.175 0.000 0.930 110 S CB 2.536 65.695 63.200 -0.068 0.000 1.070 110 S HN 0.552 nan 8.310 nan 0.000 0.480 111 F N 0.747 120.019 119.950 -1.130 0.000 2.601 111 F HA 0.727 5.272 4.527 0.031 0.000 0.309 111 F C -1.265 174.156 175.800 -0.632 0.000 1.089 111 F CA -0.073 57.395 58.000 -0.886 0.000 0.940 111 F CB 2.277 40.484 39.000 -1.322 0.000 1.273 111 F HN 0.737 nan 8.300 nan 0.000 0.450 112 T N 3.194 117.159 114.554 -0.982 0.000 3.011 112 T HA 0.439 4.809 4.350 0.034 0.000 0.303 112 T C -1.338 172.899 174.700 -0.771 0.000 0.997 112 T CA -0.655 61.092 62.100 -0.589 0.000 1.007 112 T CB 1.507 70.230 68.868 -0.242 0.000 1.017 112 T HN 0.575 nan 8.240 nan 0.000 0.443 113 S N 2.500 117.957 115.700 -0.405 0.000 2.503 113 S HA 0.750 5.240 4.470 0.034 0.000 0.301 113 S C -1.125 173.451 174.600 -0.039 0.000 1.087 113 S CA -0.754 57.361 58.200 -0.140 0.000 1.042 113 S CB 0.684 63.959 63.200 0.123 0.000 1.043 113 S HN 0.574 nan 8.310 nan 0.000 0.489 114 K N 3.063 123.458 120.400 -0.009 0.000 2.513 114 K HA 0.473 4.813 4.320 0.034 0.000 0.251 114 K C -1.631 174.963 176.600 -0.009 0.000 0.939 114 K CA -0.488 55.788 56.287 -0.018 0.000 0.793 114 K CB 1.797 34.274 32.500 -0.039 0.000 1.241 114 K HN 0.494 nan 8.250 nan 0.000 0.431 115 L N 3.559 124.764 121.223 -0.029 0.000 2.345 115 L HA 0.412 4.772 4.340 0.034 0.000 0.274 115 L C -0.862 175.991 176.870 -0.028 0.000 0.999 115 L CA -0.830 53.979 54.840 -0.050 0.000 0.849 115 L CB 1.378 43.355 42.059 -0.137 0.000 1.220 115 L HN 0.341 nan 8.230 nan 0.000 0.422 116 K N 1.789 122.181 120.400 -0.013 0.000 2.240 116 K HA 0.430 4.770 4.320 0.034 0.000 0.271 116 K C -0.251 176.351 176.600 0.003 0.000 1.018 116 K CA -0.097 56.188 56.287 -0.003 0.000 0.874 116 K CB 1.810 34.307 32.500 -0.003 0.000 1.098 116 K HN 0.349 nan 8.250 nan 0.000 0.458 117 S N 1.116 116.822 115.700 0.010 0.000 2.669 117 S HA 0.175 4.665 4.470 0.034 0.000 0.270 117 S C 1.814 176.422 174.600 0.013 0.000 1.225 117 S CA -0.048 58.160 58.200 0.014 0.000 0.991 117 S CB 0.988 64.200 63.200 0.020 0.000 0.987 117 S HN 0.802 nan 8.310 nan 0.000 0.552 118 N N 0.742 119.450 118.700 0.013 0.000 2.137 118 N HA -0.104 4.657 4.740 0.034 0.000 0.190 118 N C 0.741 176.252 175.510 0.002 0.000 1.017 118 N CA 1.669 54.724 53.050 0.008 0.000 0.859 118 N CB -0.859 37.634 38.487 0.010 0.000 1.002 118 N HN 0.570 nan 8.380 nan 0.000 0.428 119 S N -0.051 115.652 115.700 0.005 0.000 2.549 119 S HA 0.258 4.749 4.470 0.034 0.000 0.286 119 S C 0.608 175.204 174.600 -0.007 0.000 1.314 119 S CA -0.229 57.970 58.200 -0.002 0.000 1.062 119 S CB 0.807 64.013 63.200 0.010 0.000 0.865 119 S HN 0.624 nan 8.310 nan 0.000 0.498 120 T N 2.124 116.652 114.554 -0.045 0.000 2.829 120 T HA 0.037 4.407 4.350 0.034 0.000 0.293 120 T C 0.655 175.322 174.700 -0.054 0.000 0.970 120 T CA 0.427 62.462 62.100 -0.107 0.000 1.168 120 T CB -0.772 67.971 68.868 -0.208 0.000 0.911 120 T HN 0.853 nan 8.240 nan 0.000 0.535 121 H N 0.151 119.218 119.070 -0.005 0.000 3.179 121 H HA -0.187 4.389 4.556 0.034 0.000 0.250 121 H C 0.507 175.834 175.328 -0.002 0.000 1.142 121 H CA 0.578 56.623 56.048 -0.006 0.000 1.165 121 H CB -1.548 28.212 29.762 -0.004 0.000 1.253 121 H HN 0.797 nan 8.280 nan 0.000 0.325 122 E N 1.805 122.062 120.200 0.095 0.000 1.861 122 E HA 0.371 4.741 4.350 0.034 0.000 0.263 122 E C 0.004 176.629 176.600 0.043 0.000 1.137 122 E CA 0.142 56.578 56.400 0.062 0.000 0.944 122 E CB 0.378 30.104 29.700 0.043 0.000 1.092 122 E HN 0.321 nan 8.360 nan 0.000 0.420 123 T N 2.542 117.118 114.554 0.037 0.000 2.779 123 T HA 0.474 4.844 4.350 0.034 0.000 0.280 123 T C -0.472 174.239 174.700 0.018 0.000 0.987 123 T CA -0.676 61.434 62.100 0.017 0.000 0.966 123 T CB 0.734 69.603 68.868 0.003 0.000 0.933 123 T HN 0.402 nan 8.240 nan 0.000 0.442 124 N N 1.678 120.386 118.700 0.015 0.000 2.430 124 N HA 0.746 5.507 4.740 0.034 0.000 0.292 124 N C -0.954 174.571 175.510 0.025 0.000 1.051 124 N CA -0.381 52.688 53.050 0.031 0.000 0.917 124 N CB 1.534 40.044 38.487 0.038 0.000 1.164 124 N HN 0.832 nan 8.380 nan 0.000 0.484 125 A N 1.434 124.277 122.820 0.039 0.000 2.515 125 A HA 0.718 5.058 4.320 0.034 0.000 0.298 125 A C -1.751 175.876 177.584 0.073 0.000 1.059 125 A CA -0.520 51.535 52.037 0.030 0.000 0.698 125 A CB 1.098 20.095 19.000 -0.004 0.000 1.289 125 A HN 0.542 nan 8.150 nan 0.000 0.404 126 L N 1.534 122.812 121.223 0.091 0.000 2.385 126 L HA 0.828 5.188 4.340 0.034 0.000 0.273 126 L C -0.958 175.985 176.870 0.120 0.000 0.990 126 L CA -0.112 54.818 54.840 0.150 0.000 0.821 126 L CB 1.836 44.041 42.059 0.243 0.000 1.279 126 L HN 0.914 nan 8.230 nan 0.000 0.412 127 H N 4.145 123.195 119.070 -0.032 0.000 2.856 127 H HA 0.681 5.256 4.556 0.032 0.000 0.355 127 H C -1.778 173.457 175.328 -0.155 0.000 1.079 127 H CA -0.647 55.300 56.048 -0.168 0.000 1.240 127 H CB 1.288 30.951 29.762 -0.163 0.000 1.701 127 H HN 0.489 nan 8.280 nan 0.000 0.527 128 F N 3.074 122.497 119.950 -0.877 0.000 2.588 128 F HA 0.634 5.179 4.527 0.031 0.000 0.314 128 F C -1.486 173.664 175.800 -1.084 0.000 1.069 128 F CA -1.375 56.029 58.000 -0.993 0.000 0.931 128 F CB 1.788 40.103 39.000 -1.141 0.000 1.260 128 F HN 0.560 nan 8.300 nan 0.000 0.465 129 M N 3.615 122.824 119.600 -0.651 0.000 2.267 129 M HA 0.612 5.112 4.480 0.034 0.000 0.289 129 M C -2.495 173.525 176.300 -0.467 0.000 1.043 129 M CA -0.352 54.690 55.300 -0.430 0.000 0.928 129 M CB 1.704 34.159 32.600 -0.241 0.000 1.613 129 M HN 0.680 nan 8.290 nan 0.000 0.450 130 F N 3.858 123.764 119.950 -0.073 0.000 2.427 130 F HA 0.449 4.992 4.527 0.028 0.000 0.348 130 F C 0.652 176.325 175.800 -0.212 0.000 1.125 130 F CA -0.604 57.239 58.000 -0.262 0.000 0.989 130 F CB 1.231 39.859 39.000 -0.620 0.000 1.165 130 F HN 0.596 nan 8.300 nan 0.000 0.442 131 N N 1.817 120.513 118.700 -0.006 0.000 2.187 131 N HA 0.039 4.799 4.740 0.034 0.000 0.212 131 N C -0.564 174.975 175.510 0.048 0.000 1.152 131 N CA 0.323 53.407 53.050 0.056 0.000 0.872 131 N CB 0.770 39.298 38.487 0.068 0.000 1.025 131 N HN 0.578 nan 8.380 nan 0.000 0.514 132 Q N 0.242 120.001 119.800 -0.068 0.000 2.380 132 Q HA 0.191 4.551 4.340 0.034 0.000 0.245 132 Q C -1.822 174.176 176.000 -0.005 0.000 0.893 132 Q CA -0.310 55.529 55.803 0.061 0.000 0.922 132 Q CB 0.872 29.652 28.738 0.070 0.000 1.432 132 Q HN -0.067 nan 8.270 nan 0.000 0.434 133 F N 1.740 121.766 119.950 0.127 0.000 2.404 133 F HA 0.354 4.897 4.527 0.026 0.000 0.354 133 F C 1.151 176.985 175.800 0.056 0.000 1.122 133 F CA -0.355 57.690 58.000 0.076 0.000 1.080 133 F CB 1.498 40.500 39.000 0.004 0.000 1.131 133 F HN 0.371 nan 8.300 nan 0.000 0.471 134 S N 2.611 118.440 115.700 0.214 0.000 2.661 134 S HA 0.229 4.719 4.470 0.034 0.000 0.265 134 S C 1.252 175.916 174.600 0.108 0.000 1.225 134 S CA -0.735 57.547 58.200 0.136 0.000 0.986 134 S CB 1.145 64.403 63.200 0.097 0.000 1.008 134 S HN 0.717 nan 8.310 nan 0.000 0.565 135 K N -0.171 120.270 120.400 0.068 0.000 2.217 135 K HA -0.043 4.298 4.320 0.034 0.000 0.202 135 K C -0.324 176.295 176.600 0.031 0.000 1.051 135 K CA 1.152 57.465 56.287 0.043 0.000 0.952 135 K CB -0.390 32.129 32.500 0.032 0.000 0.736 135 K HN 0.731 nan 8.250 nan 0.000 0.453 136 D N 1.244 121.663 120.400 0.032 0.000 2.483 136 D HA 0.045 4.705 4.640 0.034 0.000 0.281 136 D C -1.163 175.152 176.300 0.024 0.000 1.174 136 D CA -0.295 53.715 54.000 0.016 0.000 0.938 136 D CB 0.641 41.446 40.800 0.007 0.000 1.002 136 D HN -0.127 nan 8.370 nan 0.000 0.501 137 Q N 2.376 122.196 119.800 0.033 0.000 2.681 137 Q HA 0.186 4.546 4.340 0.034 0.000 0.222 137 Q C 0.825 176.826 176.000 0.000 0.000 1.258 137 Q CA -0.024 55.810 55.803 0.052 0.000 1.014 137 Q CB 0.419 29.205 28.738 0.081 0.000 1.384 137 Q HN 0.252 nan 8.270 nan 0.000 0.570 138 K N 0.776 121.152 120.400 -0.040 0.000 2.209 138 K HA -0.140 4.200 4.320 0.034 0.000 0.204 138 K C 0.410 176.865 176.600 -0.242 0.000 1.048 138 K CA 1.375 57.580 56.287 -0.137 0.000 0.940 138 K CB 0.279 32.682 32.500 -0.162 0.000 0.729 138 K HN 0.586 nan 8.250 nan 0.000 0.451 139 D N 0.334 120.645 120.400 -0.147 0.000 2.323 139 D HA -0.012 4.648 4.640 0.034 0.000 0.239 139 D C 0.098 176.323 176.300 -0.125 0.000 1.129 139 D CA 0.314 54.189 54.000 -0.208 0.000 0.865 139 D CB -0.195 40.574 40.800 -0.052 0.000 0.913 139 D HN 0.074 nan 8.370 nan 0.000 0.517 140 L N 0.088 121.299 121.223 -0.019 0.000 2.381 140 L HA 0.461 4.821 4.340 0.034 0.000 0.268 140 L C -0.283 176.633 176.870 0.077 0.000 0.997 140 L CA -1.093 53.775 54.840 0.046 0.000 0.818 140 L CB 2.639 44.727 42.059 0.049 0.000 1.310 140 L HN -0.195 nan 8.230 nan 0.000 0.416 141 I N 3.901 124.525 120.570 0.089 0.000 2.297 141 I HA 0.271 4.462 4.170 0.034 0.000 0.291 141 I C -0.434 175.706 176.117 0.037 0.000 1.033 141 I CA -0.242 61.101 61.300 0.071 0.000 1.253 141 I CB 0.883 38.902 38.000 0.032 0.000 1.396 141 I HN 0.314 nan 8.210 nan 0.000 0.476 142 L N 7.414 128.647 121.223 0.016 0.000 2.292 142 L HA 0.420 4.781 4.340 0.034 0.000 0.284 142 L C -0.125 176.736 176.870 -0.015 0.000 1.065 142 L CA -0.335 54.500 54.840 -0.008 0.000 0.806 142 L CB 0.986 43.031 42.059 -0.022 0.000 1.175 142 L HN 0.584 nan 8.230 nan 0.000 0.431 143 Q N 1.504 121.289 119.800 -0.025 0.000 2.399 143 Q HA 0.671 5.032 4.340 0.034 0.000 0.276 143 Q C 0.337 176.308 176.000 -0.049 0.000 1.098 143 Q CA -0.267 55.515 55.803 -0.035 0.000 0.827 143 Q CB 2.535 31.250 28.738 -0.038 0.000 1.386 143 Q HN 0.803 nan 8.270 nan 0.000 0.443 144 G N 1.500 110.271 108.800 -0.050 0.000 2.528 144 G HA2 -0.265 3.715 3.960 0.034 0.000 0.262 144 G HA3 -0.265 3.715 3.960 0.034 0.000 0.262 144 G C -0.332 174.542 174.900 -0.043 0.000 1.200 144 G CA 0.130 45.200 45.100 -0.051 0.000 0.951 144 G HN 0.735 nan 8.290 nan 0.000 0.566 145 D N 1.843 122.217 120.400 -0.043 0.000 2.342 145 D HA 0.448 5.108 4.640 0.034 0.000 0.221 145 D C 1.295 177.568 176.300 -0.045 0.000 1.101 145 D CA 0.820 54.798 54.000 -0.037 0.000 0.837 145 D CB 0.034 40.816 40.800 -0.029 0.000 0.938 145 D HN 0.848 nan 8.370 nan 0.000 0.508 146 A N 1.035 123.822 122.820 -0.056 0.000 2.425 146 A HA 0.484 4.824 4.320 0.034 0.000 0.249 146 A C 0.736 178.280 177.584 -0.067 0.000 1.084 146 A CA 0.097 52.090 52.037 -0.073 0.000 0.781 146 A CB 0.263 19.212 19.000 -0.084 0.000 1.019 146 A HN 0.155 nan 8.150 nan 0.000 0.490 147 T N -0.896 113.609 114.554 -0.081 0.000 2.868 147 T HA 0.780 5.150 4.350 0.034 0.000 0.306 147 T C -0.284 174.361 174.700 -0.091 0.000 1.224 147 T CA -0.125 61.936 62.100 -0.066 0.000 1.012 147 T CB 1.443 70.285 68.868 -0.044 0.000 1.221 147 T HN 1.199 nan 8.240 nan 0.000 0.499 148 T N -2.729 111.788 114.554 -0.061 0.000 2.910 148 T HA 0.771 5.141 4.350 0.034 0.000 0.287 148 T C 1.105 175.807 174.700 0.003 0.000 1.050 148 T CA -0.162 61.906 62.100 -0.054 0.000 1.011 148 T CB 1.179 70.049 68.868 0.002 0.000 1.195 148 T HN 2.168 nan 8.240 nan 0.000 0.540 149 G N 0.502 109.331 108.800 0.048 0.000 2.213 149 G HA2 -0.246 3.735 3.960 0.034 0.000 0.236 149 G HA3 -0.246 3.735 3.960 0.034 0.000 0.236 149 G C 0.316 175.245 174.900 0.048 0.000 0.991 149 G CA 0.022 45.159 45.100 0.061 0.000 0.629 149 G HN 1.229 nan 8.290 nan 0.000 0.517 150 T N 2.474 117.044 114.554 0.027 0.000 3.416 150 T HA 0.411 4.781 4.350 0.034 0.000 0.247 150 T C 0.585 175.310 174.700 0.042 0.000 0.973 150 T CA 0.654 62.766 62.100 0.021 0.000 1.166 150 T CB -0.037 68.827 68.868 -0.006 0.000 1.040 150 T HN 0.484 nan 8.240 nan 0.000 0.746 151 D N 1.482 121.914 120.400 0.053 0.000 3.041 151 D HA -0.179 4.481 4.640 0.034 0.000 0.220 151 D C 1.173 177.532 176.300 0.099 0.000 1.157 151 D CA 1.379 55.419 54.000 0.067 0.000 0.876 151 D CB -1.483 39.354 40.800 0.061 0.000 1.107 151 D HN 1.054 nan 8.370 nan 0.000 0.422 152 G N -0.275 108.595 108.800 0.117 0.000 2.182 152 G HA2 -0.306 3.674 3.960 0.034 0.000 0.248 152 G HA3 -0.306 3.674 3.960 0.034 0.000 0.248 152 G C 0.065 175.135 174.900 0.284 0.000 1.042 152 G CA 0.402 45.614 45.100 0.187 0.000 0.775 152 G HN 0.438 nan 8.290 nan 0.000 0.501 153 N N -1.149 117.649 118.700 0.163 0.000 2.545 153 N HA 0.759 5.519 4.740 0.034 0.000 0.289 153 N C -0.692 174.674 175.510 -0.239 0.000 1.279 153 N CA -0.792 52.292 53.050 0.055 0.000 0.824 153 N CB 1.666 40.169 38.487 0.026 0.000 1.395 153 N HN 0.391 nan 8.380 nan 0.000 0.526 154 L N 0.676 121.563 121.223 -0.560 0.000 2.305 154 L HA 0.438 4.798 4.340 0.034 0.000 0.284 154 L C -0.657 176.027 176.870 -0.309 0.000 1.013 154 L CA -0.271 54.203 54.840 -0.609 0.000 0.819 154 L CB 0.889 42.244 42.059 -1.174 0.000 1.227 154 L HN 0.279 nan 8.230 nan 0.000 0.417 155 E N 5.727 125.813 120.200 -0.190 0.000 2.115 155 E HA 0.205 4.575 4.350 0.034 0.000 0.282 155 E C 0.507 177.035 176.600 -0.121 0.000 0.987 155 E CA -0.128 56.203 56.400 -0.114 0.000 0.797 155 E CB 1.889 31.549 29.700 -0.068 0.000 1.086 155 E HN 0.788 nan 8.360 nan 0.000 0.397 156 L N 1.479 122.634 121.223 -0.114 0.000 2.209 156 L HA -0.023 4.338 4.340 0.034 0.000 0.207 156 L C 1.137 177.964 176.870 -0.073 0.000 1.094 156 L CA 0.910 55.681 54.840 -0.114 0.000 0.790 156 L CB 0.088 42.069 42.059 -0.131 0.000 0.932 156 L HN 0.414 nan 8.230 nan 0.000 0.447 157 T N -2.398 112.129 114.554 -0.046 0.000 2.940 157 T HA 0.389 4.759 4.350 0.034 0.000 0.288 157 T C -0.176 174.513 174.700 -0.020 0.000 1.033 157 T CA -0.877 61.209 62.100 -0.025 0.000 1.033 157 T CB 2.050 70.918 68.868 -0.001 0.000 1.079 157 T HN -0.005 nan 8.240 nan 0.000 0.496 158 R N 1.163 121.655 120.500 -0.013 0.000 2.458 158 R HA 0.404 4.764 4.340 0.034 0.000 0.303 158 R C -0.094 176.205 176.300 -0.001 0.000 1.013 158 R CA -0.280 55.814 56.100 -0.010 0.000 1.026 158 R CB -0.195 30.100 30.300 -0.008 0.000 0.948 158 R HN 0.601 nan 8.270 nan 0.000 0.417 167 G N 1.538 110.339 108.800 0.003 0.000 2.594 167 G HA2 0.375 4.355 3.960 0.034 0.000 0.243 167 G HA3 0.375 4.355 3.960 0.034 0.000 0.243 167 G C 0.057 174.966 174.900 0.015 0.000 1.229 167 G CA 0.531 45.638 45.100 0.010 0.000 0.843 167 G HN 1.066 nan 8.290 nan 0.000 0.578 168 S N -1.282 114.440 115.700 0.037 0.000 3.711 168 S HA -0.185 4.305 4.470 0.034 0.000 0.374 168 S C 0.527 175.139 174.600 0.019 0.000 0.969 168 S CA 0.799 59.020 58.200 0.035 0.000 1.198 168 S CB -1.558 61.651 63.200 0.016 0.000 0.903 168 S HN 1.187 nan 8.310 nan 0.000 0.493 169 S N 0.215 115.931 115.700 0.027 0.000 2.554 169 S HA 0.719 5.209 4.470 0.034 0.000 0.278 169 S C -0.059 174.544 174.600 0.006 0.000 1.242 169 S CA -0.400 57.806 58.200 0.010 0.000 1.051 169 S CB 1.125 64.332 63.200 0.012 0.000 0.986 169 S HN 0.408 nan 8.310 nan 0.000 0.502 170 V N 3.130 123.032 119.914 -0.018 0.000 2.789 170 V HA 0.880 5.020 4.120 0.034 0.000 0.311 170 V C 0.485 176.546 176.094 -0.054 0.000 1.073 170 V CA -0.264 62.014 62.300 -0.038 0.000 0.921 170 V CB 1.913 33.703 31.823 -0.056 0.000 1.009 170 V HN 1.074 nan 8.190 nan 0.000 0.426 171 G N 3.456 112.214 108.800 -0.070 0.000 2.704 171 G HA2 0.815 4.795 3.960 0.034 0.000 0.293 171 G HA3 0.815 4.795 3.960 0.034 0.000 0.293 171 G C -1.629 173.214 174.900 -0.096 0.000 1.421 171 G CA -0.805 44.248 45.100 -0.078 0.000 0.870 171 G HN 0.578 nan 8.290 nan 0.000 0.492 172 R N -0.668 119.782 120.500 -0.083 0.000 2.604 172 R HA 0.699 5.060 4.340 0.034 0.000 0.270 172 R C -1.087 175.190 176.300 -0.038 0.000 1.052 172 R CA -0.836 55.230 56.100 -0.055 0.000 0.902 172 R CB 2.595 32.871 30.300 -0.039 0.000 1.233 172 R HN 0.828 nan 8.270 nan 0.000 0.455 173 A N 3.356 126.148 122.820 -0.047 0.000 2.319 173 A HA 0.664 5.004 4.320 0.034 0.000 0.310 173 A C -1.006 176.617 177.584 0.064 0.000 1.152 173 A CA -0.611 51.417 52.037 -0.015 0.000 0.783 173 A CB 0.702 19.665 19.000 -0.063 0.000 1.184 173 A HN 0.511 nan 8.150 nan 0.000 0.474 174 L N 2.011 123.304 121.223 0.117 0.000 2.325 174 L HA 0.537 4.897 4.340 0.034 0.000 0.278 174 L C -0.131 176.857 176.870 0.197 0.000 1.023 174 L CA -0.563 54.358 54.840 0.135 0.000 0.811 174 L CB 1.364 43.456 42.059 0.055 0.000 1.249 174 L HN 0.726 nan 8.230 nan 0.000 0.431 175 F N 0.825 120.815 119.950 0.067 0.000 2.459 175 F HA 0.059 4.607 4.527 0.034 0.000 0.346 175 F C 0.941 176.720 175.800 -0.035 0.000 1.128 175 F CA 0.030 57.962 58.000 -0.114 0.000 1.268 175 F CB 0.523 39.227 39.000 -0.493 0.000 1.161 175 F HN 0.406 nan 8.300 nan 0.000 0.583 176 Y N 4.137 123.856 120.300 -0.969 0.000 2.114 176 Y HA 0.040 4.610 4.550 0.033 0.000 0.284 176 Y C 1.309 176.938 175.900 -0.452 0.000 1.143 176 Y CA 1.505 59.233 58.100 -0.620 0.000 1.135 176 Y CB -0.680 37.415 38.460 -0.608 0.000 0.980 176 Y HN 0.577 nan 8.280 nan 0.000 0.499 177 A N 1.549 124.090 122.820 -0.466 0.000 2.450 177 A HA 0.290 4.630 4.320 0.034 0.000 0.255 177 A C -2.381 175.242 177.584 0.066 0.000 1.096 177 A CA -1.273 50.725 52.037 -0.065 0.000 0.778 177 A CB -0.649 18.466 19.000 0.193 0.000 1.031 177 A HN 0.209 nan 8.150 nan 0.000 0.494 178 P HA 0.231 nan 4.420 nan 0.000 0.267 178 P C -0.731 176.810 177.300 0.402 0.000 1.200 178 P CA -0.030 63.180 63.100 0.183 0.000 0.772 178 P CB 0.606 32.359 31.700 0.089 0.000 0.855 179 V N 2.630 122.763 119.914 0.365 0.000 2.495 179 V HA 0.182 4.322 4.120 0.034 0.000 0.298 179 V C 0.050 176.178 176.094 0.058 0.000 1.031 179 V CA -0.465 61.998 62.300 0.273 0.000 0.871 179 V CB 1.215 33.155 31.823 0.194 0.000 0.988 179 V HN 0.580 nan 8.190 nan 0.000 0.432 180 H N 4.711 123.513 119.070 -0.447 0.000 3.008 180 H HA 0.266 4.843 4.556 0.033 0.000 0.268 180 H C 1.098 176.163 175.328 -0.439 0.000 1.323 180 H CA -0.535 54.889 56.048 -1.040 0.000 1.401 180 H CB 0.656 29.618 29.762 -1.333 0.000 1.556 180 H HN 0.751 nan 8.280 nan 0.000 0.502 181 I N 2.841 123.310 120.570 -0.169 0.000 2.761 181 I HA 0.089 4.279 4.170 0.034 0.000 0.261 181 I C 0.411 176.582 176.117 0.091 0.000 1.198 181 I CA -0.051 61.260 61.300 0.018 0.000 1.482 181 I CB 0.016 38.094 38.000 0.131 0.000 1.100 181 I HN 0.343 nan 8.210 nan 0.000 0.445 182 W N 0.627 121.865 121.300 -0.102 0.000 3.018 182 W HA 0.749 5.428 4.660 0.033 0.000 0.352 182 W C -1.463 174.948 176.519 -0.180 0.000 1.230 182 W CA -0.790 56.498 57.345 -0.095 0.000 1.162 182 W CB 1.323 30.792 29.460 0.014 0.000 1.483 182 W HN -0.161 nan 8.180 nan 0.000 0.584 183 E N 0.201 120.634 120.200 0.390 0.000 2.388 183 E HA 0.208 4.578 4.350 0.034 0.000 0.289 183 E C -0.337 176.520 176.600 0.429 0.000 0.944 183 E CA -0.361 56.164 56.400 0.207 0.000 0.792 183 E CB 2.551 32.183 29.700 -0.113 0.000 1.239 183 E HN 0.366 nan 8.360 nan 0.000 0.412 184 S N 0.863 116.835 115.700 0.453 0.000 2.584 184 S HA -0.096 4.394 4.470 0.034 0.000 0.240 184 S C 1.088 175.783 174.600 0.157 0.000 0.975 184 S CA 1.339 59.714 58.200 0.292 0.000 0.949 184 S CB -0.101 63.276 63.200 0.295 0.000 0.761 184 S HN 0.499 nan 8.310 nan 0.000 0.536 185 S N -0.373 115.403 115.700 0.127 0.000 2.730 185 S HA 0.609 5.100 4.470 0.034 0.000 0.244 185 S C 0.213 174.845 174.600 0.053 0.000 1.022 185 S CA -0.436 57.811 58.200 0.078 0.000 1.014 185 S CB 0.511 63.754 63.200 0.071 0.000 0.963 185 S HN 0.354 nan 8.310 nan 0.000 0.540 186 A N 0.944 123.797 122.820 0.055 0.000 2.310 186 A HA 0.753 5.093 4.320 0.034 0.000 0.299 186 A C 0.959 178.561 177.584 0.030 0.000 1.147 186 A CA -0.559 51.495 52.037 0.029 0.000 0.818 186 A CB 1.194 20.204 19.000 0.016 0.000 1.096 186 A HN 0.422 nan 8.150 nan 0.000 0.495 187 V N 2.539 122.462 119.914 0.016 0.000 2.649 187 V HA 0.181 4.321 4.120 0.034 0.000 0.248 187 V C 0.476 176.570 176.094 0.000 0.000 1.054 187 V CA 1.940 64.244 62.300 0.007 0.000 1.073 187 V CB 0.274 32.097 31.823 0.001 0.000 0.699 187 V HN 1.102 nan 8.190 nan 0.000 0.463 188 V N 0.359 120.273 119.914 0.001 0.000 2.711 188 V HA 0.852 4.992 4.120 0.034 0.000 0.304 188 V C -0.597 175.505 176.094 0.013 0.000 1.097 188 V CA 0.019 62.316 62.300 -0.005 0.000 0.906 188 V CB 1.316 33.121 31.823 -0.030 0.000 1.015 188 V HN 0.479 nan 8.190 nan 0.000 0.427 189 A N 5.037 127.887 122.820 0.049 0.000 2.340 189 A HA 1.039 5.379 4.320 0.034 0.000 0.331 189 A C -0.101 177.549 177.584 0.110 0.000 1.140 189 A CA 0.082 52.175 52.037 0.093 0.000 0.801 189 A CB 1.814 20.915 19.000 0.168 0.000 1.234 189 A HN 2.071 nan 8.150 nan 0.000 0.469 190 S N 0.212 115.979 115.700 0.112 0.000 2.565 190 S HA 0.848 5.339 4.470 0.034 0.000 0.269 190 S C -0.864 173.817 174.600 0.135 0.000 1.153 190 S CA -0.639 57.613 58.200 0.087 0.000 0.835 190 S CB 1.120 64.288 63.200 -0.053 0.000 1.122 190 S HN 1.836 nan 8.310 nan 0.000 0.462 191 F N -0.757 119.223 119.950 0.049 0.000 2.626 191 F HA 0.925 5.471 4.527 0.032 0.000 0.311 191 F C -1.078 174.644 175.800 -0.130 0.000 1.088 191 F CA -0.886 57.028 58.000 -0.144 0.000 0.949 191 F CB 1.413 40.384 39.000 -0.049 0.000 1.322 191 F HN 0.896 nan 8.300 nan 0.000 0.461 192 E N 1.883 122.023 120.200 -0.100 0.000 2.314 192 E HA 0.835 5.205 4.350 0.034 0.000 0.272 192 E C -1.894 174.695 176.600 -0.018 0.000 0.884 192 E CA -1.469 54.893 56.400 -0.063 0.000 0.753 192 E CB 2.350 31.981 29.700 -0.115 0.000 1.213 192 E HN 1.087 nan 8.360 nan 0.000 0.432 193 A N 1.839 124.704 122.820 0.075 0.000 2.475 193 A HA 0.771 5.111 4.320 0.034 0.000 0.301 193 A C -0.955 176.698 177.584 0.114 0.000 1.059 193 A CA -0.669 51.429 52.037 0.102 0.000 0.710 193 A CB 2.310 21.230 19.000 -0.134 0.000 1.288 193 A HN 0.508 nan 8.150 nan 0.000 0.408 194 T N 1.917 116.618 114.554 0.245 0.000 2.971 194 T HA 0.669 5.039 4.350 0.034 0.000 0.304 194 T C -1.166 173.775 174.700 0.403 0.000 1.038 194 T CA -0.160 62.053 62.100 0.189 0.000 1.007 194 T CB 0.667 69.639 68.868 0.174 0.000 1.055 194 T HN 0.994 nan 8.240 nan 0.000 0.451 195 F N -0.203 119.840 119.950 0.154 0.000 2.588 195 F HA 0.808 5.354 4.527 0.032 0.000 0.310 195 F C -0.112 175.796 175.800 0.179 0.000 1.082 195 F CA -1.174 56.965 58.000 0.232 0.000 0.929 195 F CB 1.039 40.143 39.000 0.172 0.000 1.254 195 F HN 0.472 nan 8.300 nan 0.000 0.455 196 T N 0.937 115.684 114.554 0.322 0.000 2.794 196 T HA 0.763 5.134 4.350 0.034 0.000 0.280 196 T C -0.870 174.030 174.700 0.333 0.000 0.987 196 T CA -0.497 61.696 62.100 0.154 0.000 0.993 196 T CB 1.088 69.997 68.868 0.069 0.000 0.939 196 T HN 0.755 nan 8.240 nan 0.000 0.449 197 F N 1.074 121.101 119.950 0.128 0.000 2.593 197 F HA 0.840 5.396 4.527 0.048 0.000 0.320 197 F C -1.371 174.510 175.800 0.136 0.000 1.060 197 F CA -2.051 56.053 58.000 0.173 0.000 0.940 197 F CB 1.568 40.711 39.000 0.238 0.000 1.268 197 F HN 0.623 nan 8.300 nan 0.000 0.475 198 L N 3.375 124.776 121.223 0.297 0.000 2.404 198 L HA 0.578 4.938 4.340 0.034 0.000 0.272 198 L C -1.545 175.492 176.870 0.278 0.000 0.980 198 L CA -0.621 54.340 54.840 0.202 0.000 0.836 198 L CB 1.648 43.783 42.059 0.126 0.000 1.238 198 L HN 0.719 nan 8.230 nan 0.000 0.408 199 I N 4.822 125.586 120.570 0.323 0.000 2.354 199 I HA 0.351 4.541 4.170 0.034 0.000 0.286 199 I C -0.372 175.831 176.117 0.143 0.000 1.007 199 I CA -0.516 60.932 61.300 0.246 0.000 1.167 199 I CB 1.572 39.762 38.000 0.317 0.000 1.320 199 I HN 0.456 nan 8.210 nan 0.000 0.458 200 K N 3.965 124.421 120.400 0.093 0.000 2.182 200 K HA 0.644 4.984 4.320 0.034 0.000 0.262 200 K C -0.712 175.908 176.600 0.032 0.000 0.957 200 K CA -0.370 55.948 56.287 0.051 0.000 0.842 200 K CB 2.060 34.587 32.500 0.045 0.000 1.099 200 K HN 0.512 nan 8.250 nan 0.000 0.438 201 S N 2.299 118.003 115.700 0.007 0.000 2.564 201 S HA 0.460 4.950 4.470 0.034 0.000 0.274 201 S C -2.294 172.302 174.600 -0.007 0.000 1.124 201 S CA -1.624 56.574 58.200 -0.003 0.000 0.869 201 S CB 1.284 64.458 63.200 -0.043 0.000 1.105 201 S HN 0.347 nan 8.310 nan 0.000 0.472 202 P HA 0.126 nan 4.420 nan 0.000 0.221 202 P C -0.517 176.775 177.300 -0.013 0.000 1.155 202 P CA 0.472 63.571 63.100 -0.001 0.000 0.812 202 P CB -0.049 31.657 31.700 0.009 0.000 0.801 203 D N -0.394 119.997 120.400 -0.015 0.000 2.400 203 D HA -0.024 4.637 4.640 0.034 0.000 0.238 203 D C 1.439 177.680 176.300 -0.099 0.000 1.157 203 D CA 0.492 54.464 54.000 -0.047 0.000 0.889 203 D CB 0.772 41.566 40.800 -0.010 0.000 1.199 203 D HN 0.099 nan 8.370 nan 0.000 0.436 204 S N 1.202 116.843 115.700 -0.099 0.000 2.355 204 S HA -0.199 4.291 4.470 0.034 0.000 0.222 204 S C 0.859 175.430 174.600 -0.048 0.000 1.031 204 S CA 0.950 59.127 58.200 -0.038 0.000 0.993 204 S CB -0.500 62.737 63.200 0.062 0.000 0.859 204 S HN 0.734 nan 8.310 nan 0.000 0.453 205 H N 0.187 119.166 119.070 -0.152 0.000 2.379 205 H HA 0.624 5.200 4.556 0.033 0.000 0.229 205 H C -3.129 171.888 175.328 -0.518 0.000 1.423 205 H CA -2.354 53.554 56.048 -0.233 0.000 1.375 205 H CB -0.057 29.625 29.762 -0.133 0.000 1.592 205 H HN 0.195 nan 8.280 nan 0.000 0.507 206 P HA 0.260 nan 4.420 nan 0.000 0.272 206 P C -0.356 176.458 177.300 -0.811 0.000 1.223 206 P CA -0.369 62.075 63.100 -1.094 0.000 0.784 206 P CB 1.324 32.717 31.700 -0.513 0.000 0.923 207 A N 1.500 123.852 122.820 -0.779 0.000 2.271 207 A HA 0.609 4.949 4.320 0.034 0.000 0.317 207 A C -0.537 176.648 177.584 -0.665 0.000 1.245 207 A CA -0.200 51.474 52.037 -0.606 0.000 0.857 207 A CB 0.124 18.931 19.000 -0.322 0.000 1.175 207 A HN 0.617 nan 8.150 nan 0.000 0.512 208 D N 0.599 120.551 120.400 -0.747 0.000 2.655 208 D HA 0.625 5.285 4.640 0.034 0.000 0.229 208 D C -0.413 175.829 176.300 -0.097 0.000 1.229 208 D CA 0.231 54.056 54.000 -0.291 0.000 0.807 208 D CB 1.822 42.562 40.800 -0.100 0.000 1.514 208 D HN 0.782 nan 8.370 nan 0.000 0.444 209 G N 1.462 110.352 108.800 0.150 0.000 2.701 209 G HA2 0.632 4.612 3.960 0.034 0.000 0.300 209 G HA3 0.632 4.612 3.960 0.034 0.000 0.300 209 G C -1.216 173.714 174.900 0.050 0.000 1.410 209 G CA -0.482 44.721 45.100 0.171 0.000 1.014 209 G HN 0.476 nan 8.290 nan 0.000 0.509 210 I N 0.857 121.404 120.570 -0.039 0.000 2.608 210 I HA 0.743 4.933 4.170 0.034 0.000 0.295 210 I C -0.006 176.058 176.117 -0.089 0.000 1.049 210 I CA -1.005 60.230 61.300 -0.108 0.000 1.063 210 I CB 2.252 40.127 38.000 -0.208 0.000 1.248 210 I HN 0.676 nan 8.210 nan 0.000 0.424 211 A N 4.806 127.572 122.820 -0.090 0.000 2.572 211 A HA 0.693 5.033 4.320 0.034 0.000 0.295 211 A C -1.641 175.934 177.584 -0.015 0.000 1.072 211 A CA -0.452 51.590 52.037 0.009 0.000 0.691 211 A CB 1.757 20.776 19.000 0.032 0.000 1.291 211 A HN 0.571 nan 8.150 nan 0.000 0.404 212 F N 2.793 122.726 119.950 -0.029 0.000 2.415 212 F HA 0.747 5.295 4.527 0.035 0.000 0.348 212 F C -0.819 175.032 175.800 0.086 0.000 1.119 212 F CA -1.130 56.827 58.000 -0.072 0.000 1.069 212 F CB 0.693 39.770 39.000 0.129 0.000 1.124 212 F HN 0.596 nan 8.300 nan 0.000 0.472 213 F N 5.158 124.583 119.950 -0.875 0.000 2.620 213 F HA 0.828 5.375 4.527 0.033 0.000 0.320 213 F C -1.875 173.474 175.800 -0.751 0.000 1.069 213 F CA -1.855 55.766 58.000 -0.631 0.000 0.953 213 F CB 1.219 39.994 39.000 -0.375 0.000 1.322 213 F HN 0.272 nan 8.300 nan 0.000 0.479 214 I N 2.361 122.701 120.570 -0.383 0.000 2.499 214 I HA 0.550 4.741 4.170 0.034 0.000 0.288 214 I C -0.792 175.315 176.117 -0.017 0.000 1.048 214 I CA -0.466 60.635 61.300 -0.331 0.000 1.062 214 I CB 2.130 39.978 38.000 -0.254 0.000 1.238 214 I HN 0.919 nan 8.210 nan 0.000 0.426 215 S N 4.460 120.172 115.700 0.020 0.000 2.732 215 S HA 0.525 5.015 4.470 0.034 0.000 0.293 215 S C -0.758 173.874 174.600 0.053 0.000 1.159 215 S CA -1.100 57.159 58.200 0.099 0.000 0.847 215 S CB 1.582 64.899 63.200 0.195 0.000 1.169 215 S HN 0.649 nan 8.310 nan 0.000 0.501 216 N N 0.656 119.388 118.700 0.053 0.000 2.381 216 N HA 0.030 4.790 4.740 0.034 0.000 0.241 216 N C 1.602 177.126 175.510 0.024 0.000 1.279 216 N CA 0.009 53.085 53.050 0.043 0.000 0.896 216 N CB 0.269 38.777 38.487 0.036 0.000 1.118 216 N HN 0.889 nan 8.380 nan 0.000 0.438 217 I N -2.779 117.797 120.570 0.011 0.000 2.493 217 I HA -0.144 4.047 4.170 0.034 0.000 0.254 217 I C 0.414 176.504 176.117 -0.046 0.000 1.160 217 I CA 1.282 62.570 61.300 -0.021 0.000 1.445 217 I CB -0.432 37.542 38.000 -0.044 0.000 1.086 217 I HN 0.419 nan 8.210 nan 0.000 0.433 218 D N 1.463 121.841 120.400 -0.037 0.000 2.738 218 D HA 0.110 4.770 4.640 0.034 0.000 0.246 218 D C 0.431 176.712 176.300 -0.031 0.000 1.270 218 D CA -0.262 53.710 54.000 -0.046 0.000 0.833 218 D CB 0.088 40.859 40.800 -0.049 0.000 1.040 218 D HN 0.190 nan 8.370 nan 0.000 0.487 219 S N 0.391 116.083 115.700 -0.013 0.000 2.579 219 S HA 0.390 4.880 4.470 0.034 0.000 0.275 219 S C 0.131 174.705 174.600 -0.043 0.000 1.345 219 S CA -0.265 57.921 58.200 -0.023 0.000 1.031 219 S CB 0.474 63.682 63.200 0.013 0.000 0.892 219 S HN 0.494 nan 8.310 nan 0.000 0.529 220 S N 3.495 119.149 115.700 -0.077 0.000 2.595 220 S HA 0.561 5.051 4.470 0.034 0.000 0.281 220 S C -0.578 173.943 174.600 -0.131 0.000 1.117 220 S CA -1.004 57.145 58.200 -0.085 0.000 0.873 220 S CB 0.556 63.718 63.200 -0.064 0.000 1.108 220 S HN 0.667 nan 8.310 nan 0.000 0.477 221 I N 2.549 123.038 120.570 -0.135 0.000 2.664 221 I HA 0.172 4.363 4.170 0.034 0.000 0.284 221 I C -2.062 173.980 176.117 -0.124 0.000 1.154 221 I CA -1.315 59.889 61.300 -0.161 0.000 1.402 221 I CB -0.066 37.854 38.000 -0.134 0.000 1.395 221 I HN 0.484 nan 8.210 nan 0.000 0.545 222 P HA 0.031 nan 4.420 nan 0.000 0.269 222 P C -0.696 176.563 177.300 -0.068 0.000 1.215 222 P CA -0.352 62.697 63.100 -0.084 0.000 0.780 222 P CB 0.372 32.027 31.700 -0.075 0.000 0.898 223 S N 0.642 116.312 115.700 -0.050 0.000 2.516 223 S HA 0.413 4.903 4.470 0.034 0.000 0.282 223 S C 1.066 175.642 174.600 -0.039 0.000 1.286 223 S CA 0.056 58.230 58.200 -0.042 0.000 1.066 223 S CB -0.369 62.811 63.200 -0.033 0.000 0.884 223 S HN 0.991 nan 8.310 nan 0.000 0.491 224 G N 2.232 111.008 108.800 -0.041 0.000 2.256 224 G HA2 -0.238 3.743 3.960 0.034 0.000 0.272 224 G HA3 -0.238 3.743 3.960 0.034 0.000 0.272 224 G C 0.181 175.054 174.900 -0.044 0.000 1.076 224 G CA -0.047 45.031 45.100 -0.038 0.000 0.882 224 G HN 1.530 nan 8.290 nan 0.000 0.497 225 S N -0.460 115.205 115.700 -0.059 0.000 2.489 225 S HA 0.527 5.018 4.470 0.034 0.000 0.237 225 S C 0.823 175.376 174.600 -0.078 0.000 1.220 225 S CA 0.388 58.548 58.200 -0.067 0.000 1.231 225 S CB 0.355 63.499 63.200 -0.093 0.000 0.900 225 S HN 1.258 nan 8.310 nan 0.000 0.492 226 T N -1.454 113.059 114.554 -0.067 0.000 2.816 226 T HA 0.722 5.092 4.350 0.034 0.000 0.282 226 T C 1.163 175.796 174.700 -0.112 0.000 0.993 226 T CA 0.024 62.087 62.100 -0.061 0.000 0.994 226 T CB 0.574 69.422 68.868 -0.033 0.000 1.025 226 T HN 1.251 nan 8.240 nan 0.000 0.529 227 G N 1.752 110.484 108.800 -0.113 0.000 2.527 227 G HA2 -0.307 3.673 3.960 0.034 0.000 0.268 227 G HA3 -0.307 3.673 3.960 0.034 0.000 0.268 227 G C 0.679 175.080 174.900 -0.832 0.000 1.175 227 G CA 0.321 45.179 45.100 -0.402 0.000 0.962 227 G HN 1.121 nan 8.290 nan 0.000 0.560 228 R N 1.573 121.492 120.500 -0.968 0.000 2.325 228 R HA 0.271 4.631 4.340 0.034 0.000 0.214 228 R C 1.903 178.080 176.300 -0.205 0.000 0.961 228 R CA 1.197 56.884 56.100 -0.689 0.000 1.086 228 R CB -0.770 29.187 30.300 -0.571 0.000 1.037 228 R HN 0.639 nan 8.270 nan 0.000 0.493 229 L N 0.493 121.630 121.223 -0.143 0.000 2.558 229 L HA 0.168 4.528 4.340 0.034 0.000 0.225 229 L C 0.739 177.613 176.870 0.007 0.000 1.128 229 L CA 0.029 54.888 54.840 0.030 0.000 0.868 229 L CB -0.309 41.756 42.059 0.010 0.000 1.006 229 L HN 0.091 nan 8.230 nan 0.000 0.454 230 L N 0.202 121.381 121.223 -0.073 0.000 4.367 230 L HA -0.313 4.047 4.340 0.034 0.000 0.424 230 L C 1.168 177.935 176.870 -0.171 0.000 1.152 230 L CA 0.444 55.236 54.840 -0.080 0.000 0.974 230 L CB -2.321 39.720 42.059 -0.030 0.000 2.012 230 L HN 0.493 nan 8.230 nan 0.000 0.922 231 G N -1.606 107.080 108.800 -0.191 0.000 2.176 231 G HA2 -0.314 3.666 3.960 0.034 0.000 0.253 231 G HA3 -0.314 3.666 3.960 0.034 0.000 0.253 231 G C 0.576 175.228 174.900 -0.414 0.000 0.979 231 G CA 0.448 45.393 45.100 -0.257 0.000 0.641 231 G HN 0.392 nan 8.290 nan 0.000 0.530 232 L N -2.055 118.869 121.223 -0.498 0.000 2.600 232 L HA 0.507 4.867 4.340 0.034 0.000 0.213 232 L C 0.793 177.202 176.870 -0.769 0.000 1.045 232 L CA -0.124 54.228 54.840 -0.813 0.000 0.863 232 L CB 0.033 41.355 42.059 -1.228 0.000 1.189 232 L HN 0.047 nan 8.230 nan 0.000 0.484 233 F N 1.828 121.686 119.950 -0.153 0.000 2.399 233 F HA 0.341 4.888 4.527 0.034 0.000 0.334 233 F C -1.439 174.302 175.800 -0.098 0.000 1.097 233 F CA -2.450 55.485 58.000 -0.109 0.000 1.076 233 F CB 0.362 39.306 39.000 -0.092 0.000 1.162 233 F HN -0.212 nan 8.300 nan 0.000 0.495 234 P HA 0.073 nan 4.420 nan 0.000 0.235 234 P C -0.656 176.659 177.300 0.025 0.000 1.177 234 P CA 0.846 63.963 63.100 0.028 0.000 0.785 234 P CB 0.885 32.594 31.700 0.015 0.000 0.885 235 D N -2.702 117.726 120.400 0.048 0.000 2.722 235 D HA 0.431 5.091 4.640 0.034 0.000 0.231 235 D C -0.056 176.231 176.300 -0.022 0.000 1.218 235 D CA -0.349 53.655 54.000 0.007 0.000 0.753 235 D CB 1.090 41.887 40.800 -0.005 0.000 1.471 235 D HN -0.184 nan 8.370 nan 0.000 0.455 236 A N 1.618 124.411 122.820 -0.044 0.000 1.944 236 A HA 0.595 4.935 4.320 0.034 0.000 0.209 236 A C 1.115 178.666 177.584 -0.054 0.000 1.328 236 A CA 2.034 54.027 52.037 -0.074 0.000 0.693 236 A CB -1.282 17.674 19.000 -0.073 0.000 0.994 236 A HN 1.619 nan 8.150 nan 0.000 0.485 237 N N 0.000 118.676 118.700 -0.040 0.000 1.763 237 N HA 0.000 4.760 4.740 0.034 0.000 0.220 237 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 237 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667