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 3g5x_1_D DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQSLSL TcTVTGYSIT SDFAWNWIRQ FPGNKLEWMG DATA SEQUENCE YISYSGNTRY NPSLKSRISI TRDTSKNQFF LQLVTIEDTA TYYcVTAGRG DATA SEQUENCE FPYWGQGTLV TVSAAKTTPP SVYPLAPGCG DTTGSSVTLG cLVKGYFPES DATA SEQUENCE VTVTWNSGSL SSSVHTFPAL LQSGLYTMSS SVTVPSSTWP SETVTcSVAH DATA SEQUENCE PASSTTVDKK LEPSXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXNS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.201 176.300 -0.165 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 V N 2.963 122.625 119.914 -0.421 0.000 2.577 2 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 2 V C -0.649 175.306 176.094 -0.232 0.000 1.042 2 V CA -0.669 61.388 62.300 -0.404 0.000 0.872 2 V CB 1.886 33.191 31.823 -0.864 0.000 0.998 2 V HN 0.290 nan 8.190 nan 0.000 0.423 3 Q N 4.394 124.172 119.800 -0.037 0.000 2.312 3 Q HA 0.730 5.070 4.340 -0.000 0.000 0.263 3 Q C -1.504 174.551 176.000 0.092 0.000 0.995 3 Q CA -0.701 55.125 55.803 0.038 0.000 0.853 3 Q CB 2.874 31.636 28.738 0.040 0.000 1.300 3 Q HN 0.517 nan 8.270 nan 0.000 0.448 4 L N 1.442 122.737 121.223 0.119 0.000 2.386 4 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 4 L C -0.436 176.485 176.870 0.085 0.000 0.993 4 L CA -0.354 54.559 54.840 0.121 0.000 0.819 4 L CB 2.106 44.266 42.059 0.168 0.000 1.294 4 L HN 0.513 nan 8.230 nan 0.000 0.414 5 Q N 2.191 122.018 119.800 0.044 0.000 2.304 5 Q HA 0.411 4.751 4.340 -0.000 0.000 0.270 5 Q C -1.318 174.697 176.000 0.025 0.000 1.035 5 Q CA -0.661 55.168 55.803 0.044 0.000 0.781 5 Q CB 1.999 30.762 28.738 0.041 0.000 1.261 5 Q HN 0.633 nan 8.270 nan 0.000 0.444 6 E N 1.742 121.974 120.200 0.054 0.000 2.313 6 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 6 E C -0.748 175.900 176.600 0.080 0.000 1.038 6 E CA -0.441 56.020 56.400 0.101 0.000 0.863 6 E CB 1.570 31.375 29.700 0.175 0.000 1.060 6 E HN 0.602 nan 8.360 nan 0.000 0.402 7 S N -0.211 115.541 115.700 0.087 0.000 2.625 7 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 7 S C -0.095 174.526 174.600 0.035 0.000 1.161 7 S CA -0.381 57.850 58.200 0.051 0.000 0.820 7 S CB 1.999 65.226 63.200 0.045 0.000 1.137 7 S HN 1.116 nan 8.310 nan 0.000 0.470 8 G N 0.230 109.035 108.800 0.008 0.000 2.361 8 G HA2 0.387 4.347 3.960 -0.000 0.000 0.331 8 G HA3 0.387 4.347 3.960 -0.000 0.000 0.331 8 G C -3.543 171.335 174.900 -0.036 0.000 1.324 8 G CA -0.865 44.221 45.100 -0.022 0.000 0.984 8 G HN 0.775 nan 8.290 nan 0.000 0.586 9 P HA 0.333 nan 4.420 nan 0.000 0.268 9 P C 0.673 177.941 177.300 -0.053 0.000 1.205 9 P CA 0.262 63.335 63.100 -0.045 0.000 0.771 9 P CB 1.032 32.703 31.700 -0.047 0.000 0.858 10 S N 0.799 116.484 115.700 -0.024 0.000 2.578 10 S HA 0.322 4.792 4.470 -0.000 0.000 0.231 10 S C 0.026 174.638 174.600 0.019 0.000 0.994 10 S CA -0.313 57.881 58.200 -0.010 0.000 0.956 10 S CB -0.232 62.967 63.200 -0.001 0.000 0.870 10 S HN 0.319 nan 8.310 nan 0.000 0.494 11 L N 1.333 122.570 121.223 0.023 0.000 2.438 11 L HA 0.780 5.119 4.340 -0.000 0.000 0.270 11 L C -1.685 175.208 176.870 0.038 0.000 0.972 11 L CA -0.556 54.324 54.840 0.067 0.000 0.831 11 L CB 2.157 44.283 42.059 0.111 0.000 1.273 11 L HN 0.032 nan 8.230 nan 0.000 0.405 12 V N 4.298 124.235 119.914 0.038 0.000 2.686 12 V HA 0.484 4.603 4.120 -0.000 0.000 0.306 12 V C -0.216 175.889 176.094 0.018 0.000 1.065 12 V CA -0.981 61.322 62.300 0.006 0.000 0.894 12 V CB 1.987 33.790 31.823 -0.033 0.000 1.004 12 V HN 0.689 nan 8.190 nan 0.000 0.424 13 K N 3.880 124.283 120.400 0.004 0.000 2.258 13 K HA 0.355 4.675 4.320 -0.000 0.000 0.264 13 K C -2.533 174.059 176.600 -0.015 0.000 1.007 13 K CA -1.387 54.895 56.287 -0.007 0.000 0.941 13 K CB 0.647 33.139 32.500 -0.014 0.000 0.966 13 K HN 0.379 nan 8.250 nan 0.000 0.480 14 P HA -0.079 nan 4.420 nan 0.000 0.268 14 P C -0.060 177.227 177.300 -0.022 0.000 1.205 14 P CA 0.444 63.533 63.100 -0.019 0.000 0.771 14 P CB 0.842 32.526 31.700 -0.025 0.000 0.858 15 S N -0.455 115.232 115.700 -0.021 0.000 2.691 15 S HA -0.243 4.227 4.470 -0.000 0.000 0.262 15 S C 0.406 174.988 174.600 -0.029 0.000 1.284 15 S CA 0.903 59.089 58.200 -0.024 0.000 1.372 15 S CB -2.270 60.916 63.200 -0.023 0.000 1.693 15 S HN 0.575 nan 8.310 nan 0.000 0.647 16 Q N 1.028 120.810 119.800 -0.031 0.000 2.247 16 Q HA 0.704 5.044 4.340 -0.000 0.000 0.184 16 Q C -0.257 175.713 176.000 -0.050 0.000 1.067 16 Q CA -0.217 55.563 55.803 -0.039 0.000 1.115 16 Q CB 0.435 29.151 28.738 -0.037 0.000 1.147 16 Q HN 0.375 nan 8.270 nan 0.000 0.599 17 S N 0.554 116.216 115.700 -0.064 0.000 2.451 17 S HA 0.384 4.854 4.470 -0.000 0.000 0.301 17 S C -0.767 173.767 174.600 -0.110 0.000 1.116 17 S CA -0.682 57.466 58.200 -0.086 0.000 1.093 17 S CB 0.648 63.794 63.200 -0.089 0.000 1.017 17 S HN 0.398 nan 8.310 nan 0.000 0.482 18 L N 3.132 124.269 121.223 -0.144 0.000 2.349 18 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 18 L C -0.199 176.521 176.870 -0.250 0.000 1.115 18 L CA 0.177 54.891 54.840 -0.209 0.000 0.820 18 L CB 1.217 43.109 42.059 -0.279 0.000 1.135 18 L HN 0.596 nan 8.230 nan 0.000 0.445 19 S N 4.668 120.216 115.700 -0.254 0.000 2.548 19 S HA 0.780 5.250 4.470 -0.000 0.000 0.276 19 S C -1.009 173.437 174.600 -0.257 0.000 1.129 19 S CA -0.567 57.490 58.200 -0.239 0.000 0.931 19 S CB 1.197 64.305 63.200 -0.153 0.000 1.068 19 S HN 0.596 nan 8.310 nan 0.000 0.480 20 L N 2.024 123.064 121.223 -0.306 0.000 2.469 20 L HA 0.626 4.966 4.340 -0.000 0.000 0.256 20 L C -0.655 176.196 176.870 -0.032 0.000 1.006 20 L CA -0.757 53.937 54.840 -0.243 0.000 0.832 20 L CB 2.746 44.541 42.059 -0.439 0.000 1.421 20 L HN 0.486 nan 8.230 nan 0.000 0.410 21 T N 0.212 114.849 114.554 0.138 0.000 2.829 21 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 21 T C -1.207 173.578 174.700 0.141 0.000 0.999 21 T CA -0.305 61.903 62.100 0.179 0.000 0.983 21 T CB 1.642 70.622 68.868 0.186 0.000 0.968 21 T HN 0.560 nan 8.240 nan 0.000 0.446 22 c N 3.337 121.844 118.600 -0.154 0.000 2.351 22 c HA 0.742 5.312 4.570 -0.000 0.000 0.326 22 c C 0.172 174.082 174.090 -0.299 0.000 1.272 22 c CA -0.164 55.936 56.329 -0.382 0.000 1.650 22 c CB -0.146 41.671 42.510 -1.155 0.000 2.257 22 c HN 0.907 nan 8.230 nan 0.000 0.505 23 T N 5.288 119.766 114.554 -0.127 0.000 2.786 23 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 23 T C -0.538 174.156 174.700 -0.010 0.000 0.992 23 T CA -0.233 61.826 62.100 -0.067 0.000 0.954 23 T CB 1.158 70.010 68.868 -0.026 0.000 0.934 23 T HN 0.560 nan 8.240 nan 0.000 0.440 24 V N 4.375 124.287 119.914 -0.003 0.000 2.435 24 V HA 0.713 4.833 4.120 -0.000 0.000 0.290 24 V C 0.420 176.531 176.094 0.029 0.000 1.030 24 V CA -0.823 61.505 62.300 0.046 0.000 0.881 24 V CB 1.752 33.585 31.823 0.016 0.000 0.983 24 V HN 1.060 nan 8.190 nan 0.000 0.445 25 T N 0.025 114.613 114.554 0.056 0.000 2.876 25 T HA 0.698 5.048 4.350 -0.000 0.000 0.289 25 T C 0.618 175.357 174.700 0.065 0.000 1.014 25 T CA 0.029 62.155 62.100 0.043 0.000 0.986 25 T CB 1.680 70.566 68.868 0.029 0.000 1.021 25 T HN 1.723 nan 8.240 nan 0.000 0.458 26 G N 0.343 109.181 108.800 0.062 0.000 2.159 26 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.227 26 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.227 26 G C -0.343 174.659 174.900 0.169 0.000 0.986 26 G CA 0.190 45.335 45.100 0.074 0.000 0.651 26 G HN 1.228 nan 8.290 nan 0.000 0.523 27 Y N -0.236 120.075 120.300 0.019 0.000 2.573 27 Y HA 0.547 5.097 4.550 -0.000 0.000 0.328 27 Y C -0.485 175.424 175.900 0.014 0.000 1.170 27 Y CA -0.209 57.926 58.100 0.058 0.000 1.078 27 Y CB 1.284 39.853 38.460 0.181 0.000 1.341 27 Y HN 0.519 nan 8.280 nan 0.000 0.459 28 S N 4.253 119.853 115.700 -0.166 0.000 2.480 28 S HA 0.339 4.809 4.470 -0.000 0.000 0.286 28 S C 0.843 175.418 174.600 -0.041 0.000 1.180 28 S CA -0.442 57.684 58.200 -0.123 0.000 1.075 28 S CB 0.244 63.329 63.200 -0.191 0.000 0.996 28 S HN 0.696 nan 8.310 nan 0.000 0.487 29 I N 3.173 123.530 120.570 -0.355 0.000 3.444 29 I HA 0.137 4.306 4.170 -0.000 0.000 0.287 29 I C 1.494 177.430 176.117 -0.303 0.000 1.302 29 I CA 0.944 61.749 61.300 -0.825 0.000 1.368 29 I CB -0.483 36.841 38.000 -1.127 0.000 1.048 29 I HN 0.694 nan 8.210 nan 0.000 0.487 30 T N -3.211 111.298 114.554 -0.075 0.000 3.014 30 T HA 0.094 4.444 4.350 -0.000 0.000 0.250 30 T C 1.664 176.481 174.700 0.195 0.000 1.060 30 T CA 0.646 62.780 62.100 0.058 0.000 1.040 30 T CB 0.034 68.904 68.868 0.003 0.000 0.971 30 T HN 0.368 nan 8.240 nan 0.000 0.497 31 S N -0.071 115.691 115.700 0.105 0.000 2.502 31 S HA 0.297 4.767 4.470 -0.000 0.000 0.215 31 S C -0.083 174.391 174.600 -0.211 0.000 1.009 31 S CA -0.070 58.104 58.200 -0.044 0.000 0.908 31 S CB -0.037 63.035 63.200 -0.213 0.000 0.801 31 S HN 0.566 nan 8.310 nan 0.000 0.505 32 D N -1.564 118.749 120.400 -0.146 0.000 2.926 32 D HA 0.379 5.019 4.640 -0.000 0.000 0.282 32 D C -1.468 174.605 176.300 -0.378 0.000 1.201 32 D CA -0.245 53.355 54.000 -0.667 0.000 0.735 32 D CB 0.067 40.357 40.800 -0.850 0.000 1.257 32 D HN -0.011 nan 8.370 nan 0.000 0.428 33 F N -1.592 118.223 119.950 -0.225 0.000 2.183 33 F HA 0.115 4.642 4.527 -0.000 0.000 0.318 33 F C 0.347 175.918 175.800 -0.382 0.000 1.271 33 F CA -0.452 57.281 58.000 -0.445 0.000 0.912 33 F CB -1.397 37.053 39.000 -0.915 0.000 4.135 33 F HN 0.436 nan 8.300 nan 0.000 0.137 34 A N -0.100 122.458 122.820 -0.435 0.000 2.304 34 A HA 0.691 5.011 4.320 -0.000 0.000 0.301 34 A C -1.392 175.739 177.584 -0.755 0.000 1.132 34 A CA -0.463 51.179 52.037 -0.659 0.000 0.819 34 A CB 0.567 18.849 19.000 -1.196 0.000 1.094 34 A HN 0.618 nan 8.150 nan 0.000 0.492 35 W N 2.013 123.105 121.300 -0.348 0.000 2.424 35 W HA 0.416 5.076 4.660 0.000 0.000 0.318 35 W C -0.215 176.082 176.519 -0.371 0.000 1.016 35 W CA -0.344 56.639 57.345 -0.604 0.000 1.268 35 W CB 1.279 29.968 29.460 -1.286 0.000 1.297 35 W HN 0.630 nan 8.180 nan 0.000 0.428 36 N N 1.531 120.253 118.700 0.036 0.000 2.384 36 N HA 0.419 5.159 4.740 -0.000 0.000 0.301 36 N C -1.422 174.121 175.510 0.055 0.000 1.133 36 N CA -0.637 52.551 53.050 0.229 0.000 0.853 36 N CB 1.783 40.446 38.487 0.293 0.000 1.241 36 N HN 0.310 nan 8.380 nan 0.000 0.502 37 W N 1.217 122.680 121.300 0.272 0.000 2.587 37 W HA 0.618 5.278 4.660 -0.000 0.000 0.324 37 W C -0.268 176.283 176.519 0.052 0.000 1.040 37 W CA -0.454 56.998 57.345 0.178 0.000 1.222 37 W CB 1.159 30.724 29.460 0.175 0.000 1.381 37 W HN 0.147 nan 8.180 nan 0.000 0.483 38 I N 4.037 124.800 120.570 0.322 0.000 2.607 38 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 38 I C -0.373 175.861 176.117 0.194 0.000 1.129 38 I CA -1.295 60.121 61.300 0.193 0.000 1.042 38 I CB 1.938 40.010 38.000 0.120 0.000 1.242 38 I HN 0.423 nan 8.210 nan 0.000 0.421 39 R N 4.586 125.047 120.500 -0.065 0.000 2.778 39 R HA 0.687 5.027 4.340 -0.000 0.000 0.277 39 R C -1.118 174.952 176.300 -0.383 0.000 0.977 39 R CA -0.947 54.929 56.100 -0.374 0.000 0.950 39 R CB 2.087 31.820 30.300 -0.945 0.000 1.165 39 R HN 0.540 nan 8.270 nan 0.000 0.474 40 Q N 2.251 121.857 119.800 -0.323 0.000 2.327 40 Q HA 0.325 4.665 4.340 -0.000 0.000 0.270 40 Q C -1.492 174.334 176.000 -0.290 0.000 1.022 40 Q CA -0.734 54.939 55.803 -0.217 0.000 0.773 40 Q CB 1.105 29.903 28.738 0.099 0.000 1.251 40 Q HN 0.514 nan 8.270 nan 0.000 0.457 41 F N 3.761 123.729 119.950 0.030 0.000 2.380 41 F HA 0.393 4.920 4.527 -0.000 0.000 0.325 41 F C -1.748 174.081 175.800 0.049 0.000 1.136 41 F CA -2.212 55.806 58.000 0.030 0.000 1.171 41 F CB 0.053 39.070 39.000 0.029 0.000 1.230 41 F HN 0.472 nan 8.300 nan 0.000 0.554 42 P HA 0.224 nan 4.420 nan 0.000 0.268 42 P C 0.566 177.960 177.300 0.157 0.000 1.204 42 P CA 0.736 63.940 63.100 0.173 0.000 0.768 42 P CB 0.674 32.472 31.700 0.164 0.000 0.842 43 G N 2.793 111.664 108.800 0.119 0.000 2.213 43 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 43 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 43 G C 0.724 175.683 174.900 0.098 0.000 0.991 43 G CA 0.208 45.367 45.100 0.098 0.000 0.629 43 G HN 0.492 nan 8.290 nan 0.000 0.517 44 N N -1.613 117.157 118.700 0.117 0.000 2.997 44 N HA -0.118 4.622 4.740 -0.000 0.000 0.214 44 N C 0.397 175.963 175.510 0.093 0.000 0.904 44 N CA 1.528 54.631 53.050 0.088 0.000 1.021 44 N CB -0.821 37.697 38.487 0.052 0.000 1.040 44 N HN 0.591 nan 8.380 nan 0.000 0.573 45 K N 1.313 121.807 120.400 0.158 0.000 2.436 45 K HA 0.212 4.532 4.320 -0.000 0.000 0.275 45 K C 0.740 177.441 176.600 0.169 0.000 0.999 45 K CA 0.174 56.574 56.287 0.187 0.000 0.980 45 K CB 0.362 33.019 32.500 0.262 0.000 0.919 45 K HN 0.272 nan 8.250 nan 0.000 0.484 46 L N 1.655 122.946 121.223 0.112 0.000 2.322 46 L HA 0.366 4.705 4.340 -0.000 0.000 0.279 46 L C 0.387 177.328 176.870 0.118 0.000 1.036 46 L CA -0.425 54.449 54.840 0.057 0.000 0.807 46 L CB 1.310 43.389 42.059 0.033 0.000 1.226 46 L HN 0.567 nan 8.230 nan 0.000 0.433 47 E N 1.945 122.186 120.200 0.069 0.000 2.260 47 E HA 0.119 4.469 4.350 -0.000 0.000 0.266 47 E C -1.747 174.958 176.600 0.174 0.000 0.887 47 E CA -0.745 55.754 56.400 0.165 0.000 0.777 47 E CB 1.476 31.315 29.700 0.231 0.000 1.205 47 E HN 0.500 nan 8.360 nan 0.000 0.414 48 W N 7.218 128.554 121.300 0.059 0.000 2.368 48 W HA 0.136 4.796 4.660 -0.000 0.000 0.316 48 W C 0.272 176.875 176.519 0.141 0.000 1.375 48 W CA 0.106 57.502 57.345 0.084 0.000 1.261 48 W CB 0.571 30.075 29.460 0.073 0.000 1.298 48 W HN 0.717 nan 8.180 nan 0.000 0.539 49 M N 4.740 124.076 119.600 -0.440 0.000 2.412 49 M HA 0.326 4.806 4.480 -0.000 0.000 0.263 49 M C 1.141 176.927 176.300 -0.858 0.000 1.122 49 M CA 1.340 56.392 55.300 -0.413 0.000 1.179 49 M CB -0.198 32.357 32.600 -0.075 0.000 1.335 49 M HN 0.545 nan 8.290 nan 0.000 0.465 50 G N -0.862 107.260 108.800 -1.131 0.000 2.313 50 G HA2 0.389 4.349 3.960 -0.000 0.000 0.296 50 G HA3 0.389 4.349 3.960 -0.000 0.000 0.296 50 G C -2.262 172.618 174.900 -0.034 0.000 1.356 50 G CA -0.775 43.838 45.100 -0.812 0.000 0.833 50 G HN 0.260 nan 8.290 nan 0.000 0.552 51 Y N -1.448 118.975 120.300 0.204 0.000 2.715 51 Y HA 0.879 5.429 4.550 -0.000 0.000 0.331 51 Y C -1.266 174.758 175.900 0.207 0.000 1.197 51 Y CA -2.367 55.900 58.100 0.278 0.000 1.079 51 Y CB 1.514 40.162 38.460 0.314 0.000 1.298 51 Y HN 0.887 nan 8.280 nan 0.000 0.477 52 I N 2.759 123.707 120.570 0.630 0.000 2.468 52 I HA 0.511 4.680 4.170 -0.000 0.000 0.285 52 I C -0.346 175.966 176.117 0.326 0.000 1.039 52 I CA -0.495 61.065 61.300 0.433 0.000 1.074 52 I CB 1.480 39.659 38.000 0.298 0.000 1.228 52 I HN 0.941 nan 8.210 nan 0.000 0.436 53 S N 5.352 121.215 115.700 0.273 0.000 2.606 53 S HA 0.035 4.505 4.470 -0.000 0.000 0.257 53 S C 1.101 175.805 174.600 0.174 0.000 1.327 53 S CA 0.188 58.452 58.200 0.105 0.000 0.984 53 S CB 0.366 63.565 63.200 -0.001 0.000 0.941 53 S HN 0.741 nan 8.310 nan 0.000 0.576 54 Y N -0.144 120.268 120.300 0.187 0.000 2.403 54 Y HA 0.040 4.590 4.550 -0.000 0.000 0.291 54 Y C 1.960 177.902 175.900 0.070 0.000 1.143 54 Y CA 0.701 58.902 58.100 0.168 0.000 1.257 54 Y CB -1.342 37.219 38.460 0.169 0.000 0.984 54 Y HN 0.635 nan 8.280 nan 0.000 0.550 55 S N -0.895 114.399 115.700 -0.676 0.000 2.575 55 S HA 0.427 4.897 4.470 -0.000 0.000 0.215 55 S C 1.689 176.189 174.600 -0.166 0.000 0.966 55 S CA 0.074 58.009 58.200 -0.442 0.000 0.911 55 S CB -0.385 62.467 63.200 -0.580 0.000 0.780 55 S HN 1.031 nan 8.310 nan 0.000 0.514 56 G N 1.312 110.068 108.800 -0.074 0.000 2.176 56 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.253 56 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.253 56 G C -0.277 174.645 174.900 0.036 0.000 0.979 56 G CA -0.137 44.970 45.100 0.013 0.000 0.641 56 G HN 0.642 nan 8.290 nan 0.000 0.530 57 N N 1.453 120.165 118.700 0.020 0.000 2.513 57 N HA 0.491 5.231 4.740 -0.000 0.000 0.268 57 N C 0.442 176.014 175.510 0.103 0.000 1.180 57 N CA 0.707 53.785 53.050 0.046 0.000 0.948 57 N CB 0.908 39.416 38.487 0.036 0.000 1.083 57 N HN 0.427 nan 8.380 nan 0.000 0.455 58 T N -0.434 114.103 114.554 -0.029 0.000 2.925 58 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 58 T C -0.136 174.283 174.700 -0.469 0.000 1.021 58 T CA -0.969 61.002 62.100 -0.216 0.000 1.042 58 T CB 1.395 70.028 68.868 -0.391 0.000 1.037 58 T HN 0.374 nan 8.240 nan 0.000 0.481 59 R N 1.038 121.123 120.500 -0.692 0.000 2.574 59 R HA 0.523 4.863 4.340 -0.000 0.000 0.288 59 R C -1.580 174.416 176.300 -0.505 0.000 1.004 59 R CA -0.767 54.979 56.100 -0.590 0.000 0.895 59 R CB 1.684 31.703 30.300 -0.467 0.000 1.191 59 R HN 0.608 nan 8.270 nan 0.000 0.444 60 Y N 0.450 120.698 120.300 -0.087 0.000 2.468 60 Y HA 0.293 4.843 4.550 -0.000 0.000 0.342 60 Y C 0.459 176.324 175.900 -0.058 0.000 1.021 60 Y CA -1.636 56.362 58.100 -0.170 0.000 1.079 60 Y CB 1.083 39.492 38.460 -0.085 0.000 1.226 60 Y HN 0.418 nan 8.280 nan 0.000 0.460 61 N N 3.717 122.423 118.700 0.010 0.000 2.452 61 N HA 0.059 4.799 4.740 -0.000 0.000 0.266 61 N C -1.970 173.635 175.510 0.158 0.000 1.209 61 N CA -1.321 51.838 53.050 0.182 0.000 0.929 61 N CB 1.203 39.759 38.487 0.115 0.000 1.063 61 N HN 0.324 nan 8.380 nan 0.000 0.472 62 P HA -0.199 nan 4.420 nan 0.000 0.217 62 P C 1.288 178.645 177.300 0.095 0.000 1.151 62 P CA 1.641 64.816 63.100 0.125 0.000 0.849 62 P CB 0.041 31.811 31.700 0.117 0.000 0.787 63 S N -1.612 114.148 115.700 0.100 0.000 2.462 63 S HA -0.136 4.334 4.470 -0.000 0.000 0.243 63 S C 1.519 176.151 174.600 0.052 0.000 1.003 63 S CA 1.262 59.508 58.200 0.076 0.000 0.970 63 S CB -1.194 62.063 63.200 0.094 0.000 0.762 63 S HN 0.167 nan 8.310 nan 0.000 0.510 64 L N -0.671 120.575 121.223 0.039 0.000 2.920 64 L HA 0.393 4.732 4.340 -0.000 0.000 0.257 64 L C 1.944 178.788 176.870 -0.042 0.000 1.150 64 L CA -0.035 54.802 54.840 -0.005 0.000 0.959 64 L CB 0.042 42.085 42.059 -0.026 0.000 1.321 64 L HN 0.132 nan 8.230 nan 0.000 0.555 65 K N 1.682 122.086 120.400 0.007 0.000 2.173 65 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 65 K C 2.047 178.639 176.600 -0.013 0.000 1.046 65 K CA 2.167 58.473 56.287 0.032 0.000 0.929 65 K CB -0.205 32.358 32.500 0.105 0.000 0.720 65 K HN 0.334 nan 8.250 nan 0.000 0.453 66 S N -0.322 115.368 115.700 -0.016 0.000 2.527 66 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 66 S C 1.260 175.827 174.600 -0.056 0.000 0.985 66 S CA 0.355 58.542 58.200 -0.021 0.000 0.921 66 S CB -0.250 62.947 63.200 -0.005 0.000 0.772 66 S HN 0.575 nan 8.310 nan 0.000 0.529 67 R N -0.201 120.243 120.500 -0.093 0.000 2.549 67 R HA 0.539 4.879 4.340 -0.000 0.000 0.361 67 R C -0.113 176.085 176.300 -0.170 0.000 0.969 67 R CA -0.354 55.683 56.100 -0.104 0.000 1.158 67 R CB -0.169 30.091 30.300 -0.066 0.000 1.456 67 R HN 0.455 nan 8.270 nan 0.000 0.540 68 I N 0.910 121.308 120.570 -0.287 0.000 2.603 68 I HA 0.455 4.625 4.170 -0.000 0.000 0.300 68 I C -1.213 174.542 176.117 -0.604 0.000 1.017 68 I CA -0.767 60.273 61.300 -0.433 0.000 1.098 68 I CB 2.299 39.983 38.000 -0.526 0.000 1.279 68 I HN 0.117 nan 8.210 nan 0.000 0.437 69 S N 7.619 123.081 115.700 -0.397 0.000 2.668 69 S HA 0.583 5.053 4.470 -0.000 0.000 0.277 69 S C -1.140 173.468 174.600 0.013 0.000 1.170 69 S CA -0.623 57.460 58.200 -0.195 0.000 0.994 69 S CB 0.813 63.969 63.200 -0.073 0.000 1.051 69 S HN 0.489 nan 8.310 nan 0.000 0.484 70 I N 4.659 125.407 120.570 0.297 0.000 2.404 70 I HA 0.516 4.686 4.170 -0.000 0.000 0.293 70 I C 0.332 176.699 176.117 0.416 0.000 0.992 70 I CA -0.439 61.118 61.300 0.428 0.000 1.149 70 I CB 2.197 40.573 38.000 0.627 0.000 1.315 70 I HN 0.788 nan 8.210 nan 0.000 0.446 71 T N 3.179 118.001 114.554 0.448 0.000 2.838 71 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 71 T C -0.560 174.469 174.700 0.548 0.000 1.113 71 T CA -1.055 61.289 62.100 0.405 0.000 1.008 71 T CB 2.461 71.506 68.868 0.294 0.000 1.259 71 T HN 0.777 nan 8.240 nan 0.000 0.520 72 R N -0.555 120.216 120.500 0.451 0.000 2.846 72 R HA 0.774 5.114 4.340 -0.000 0.000 0.263 72 R C -1.903 174.667 176.300 0.450 0.000 1.080 72 R CA -0.924 55.434 56.100 0.431 0.000 0.961 72 R CB 1.113 31.540 30.300 0.211 0.000 1.231 72 R HN 0.549 nan 8.270 nan 0.000 0.465 73 D N 0.732 121.345 120.400 0.355 0.000 2.375 73 D HA 0.102 4.742 4.640 -0.000 0.000 0.259 73 D C 0.684 177.044 176.300 0.101 0.000 1.235 73 D CA -0.346 53.807 54.000 0.254 0.000 0.924 73 D CB 1.624 42.643 40.800 0.365 0.000 1.143 73 D HN 0.676 nan 8.370 nan 0.000 0.529 74 T N -0.509 114.079 114.554 0.058 0.000 2.778 74 T HA -0.239 4.110 4.350 -0.000 0.000 0.269 74 T C 1.737 176.435 174.700 -0.002 0.000 1.050 74 T CA 1.781 63.882 62.100 0.001 0.000 1.137 74 T CB -0.174 68.693 68.868 -0.002 0.000 0.860 74 T HN 0.248 nan 8.240 nan 0.000 0.468 75 S N 1.365 117.079 115.700 0.024 0.000 2.470 75 S HA 0.102 4.572 4.470 -0.000 0.000 0.225 75 S C 1.745 176.356 174.600 0.018 0.000 1.006 75 S CA -0.024 58.186 58.200 0.017 0.000 0.934 75 S CB -0.270 62.944 63.200 0.024 0.000 0.778 75 S HN 0.666 nan 8.310 nan 0.000 0.517 76 K N 0.831 121.251 120.400 0.034 0.000 2.358 76 K HA 0.240 4.560 4.320 -0.000 0.000 0.197 76 K C -0.096 176.501 176.600 -0.005 0.000 1.025 76 K CA -0.024 56.280 56.287 0.030 0.000 1.104 76 K CB -0.141 32.403 32.500 0.073 0.000 0.855 76 K HN 0.275 nan 8.250 nan 0.000 0.531 77 N N 2.867 121.548 118.700 -0.031 0.000 2.696 77 N HA -0.182 4.558 4.740 -0.000 0.000 0.256 77 N C -1.460 173.991 175.510 -0.098 0.000 1.031 77 N CA 0.805 53.805 53.050 -0.084 0.000 0.730 77 N CB -0.792 37.647 38.487 -0.080 0.000 0.894 77 N HN 0.361 nan 8.380 nan 0.000 0.544 78 Q N 0.192 119.924 119.800 -0.113 0.000 2.389 78 Q HA 0.623 4.963 4.340 -0.000 0.000 0.277 78 Q C -0.650 175.156 176.000 -0.325 0.000 1.082 78 Q CA -0.940 54.708 55.803 -0.258 0.000 0.810 78 Q CB 1.556 30.075 28.738 -0.366 0.000 1.374 78 Q HN 0.303 nan 8.270 nan 0.000 0.422 79 F N -0.768 118.833 119.950 -0.582 0.000 2.611 79 F HA 0.867 5.394 4.527 -0.000 0.000 0.324 79 F C -1.411 174.136 175.800 -0.422 0.000 1.061 79 F CA -1.401 56.313 58.000 -0.476 0.000 0.954 79 F CB 0.993 39.985 39.000 -0.013 0.000 1.301 79 F HN 0.365 nan 8.300 nan 0.000 0.482 80 F N 1.130 121.329 119.950 0.415 0.000 2.613 80 F HA 0.693 5.220 4.527 -0.000 0.000 0.314 80 F C -1.117 174.747 175.800 0.107 0.000 1.075 80 F CA -1.090 57.040 58.000 0.216 0.000 0.945 80 F CB 1.998 41.051 39.000 0.090 0.000 1.310 80 F HN 0.600 nan 8.300 nan 0.000 0.467 81 L N 1.976 123.043 121.223 -0.260 0.000 2.346 81 L HA 0.607 4.947 4.340 -0.000 0.000 0.276 81 L C -1.000 175.666 176.870 -0.339 0.000 1.006 81 L CA -0.328 54.150 54.840 -0.603 0.000 0.817 81 L CB 1.843 43.024 42.059 -1.463 0.000 1.272 81 L HN 0.747 nan 8.230 nan 0.000 0.421 82 Q N 3.616 123.272 119.800 -0.241 0.000 2.323 82 Q HA 0.592 4.932 4.340 -0.000 0.000 0.271 82 Q C -1.777 174.099 176.000 -0.208 0.000 1.048 82 Q CA -0.571 55.108 55.803 -0.207 0.000 0.792 82 Q CB 2.285 30.943 28.738 -0.135 0.000 1.280 82 Q HN 0.792 nan 8.270 nan 0.000 0.441 83 L N 3.888 124.996 121.223 -0.193 0.000 3.146 83 L HA 0.795 5.134 4.340 -0.000 0.000 0.229 83 L C -1.542 175.262 176.870 -0.110 0.000 2.007 83 L CA -0.340 54.410 54.840 -0.150 0.000 2.100 83 L CB 2.167 44.147 42.059 -0.132 0.000 2.137 83 L HN 0.593 nan 8.230 nan 0.000 0.564 84 V N -2.557 117.344 119.914 -0.022 0.000 3.155 84 V HA 0.654 4.774 4.120 -0.000 0.000 0.272 84 V C -0.891 175.205 176.094 0.004 0.000 1.639 84 V CA -0.025 62.273 62.300 -0.003 0.000 1.006 84 V CB 0.608 32.427 31.823 -0.007 0.000 1.244 84 V HN 1.020 nan 8.190 nan 0.000 0.458 85 T N -0.466 114.100 114.554 0.020 0.000 2.807 85 T HA 0.687 5.037 4.350 -0.000 0.000 0.277 85 T C 1.177 175.899 174.700 0.036 0.000 1.006 85 T CA -0.163 61.946 62.100 0.015 0.000 1.006 85 T CB 1.631 70.504 68.868 0.008 0.000 1.274 85 T HN 1.772 nan 8.240 nan 0.000 0.569 86 I N -1.265 119.320 120.570 0.025 0.000 2.916 86 I HA 0.074 4.244 4.170 -0.000 0.000 0.267 86 I C 1.649 177.805 176.117 0.066 0.000 1.263 86 I CA 0.804 62.129 61.300 0.043 0.000 1.471 86 I CB -0.556 37.451 38.000 0.011 0.000 1.089 86 I HN 0.533 nan 8.210 nan 0.000 0.468 87 E N 1.377 121.607 120.200 0.050 0.000 2.482 87 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 87 E C 0.670 177.356 176.600 0.143 0.000 1.047 87 E CA 0.512 56.939 56.400 0.045 0.000 0.869 87 E CB -0.066 29.627 29.700 -0.013 0.000 0.836 87 E HN 0.669 nan 8.360 nan 0.000 0.520 88 D N 1.010 121.518 120.400 0.181 0.000 2.339 88 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 88 D C 0.134 176.633 176.300 0.333 0.000 1.050 88 D CA 0.289 54.458 54.000 0.282 0.000 0.856 88 D CB 0.229 41.152 40.800 0.205 0.000 0.922 88 D HN -0.059 nan 8.370 nan 0.000 0.518 89 T N 1.748 116.460 114.554 0.263 0.000 2.831 89 T HA 0.346 4.696 4.350 -0.000 0.000 0.291 89 T C 0.242 175.117 174.700 0.290 0.000 0.981 89 T CA 0.182 62.441 62.100 0.265 0.000 1.174 89 T CB 0.559 69.554 68.868 0.213 0.000 0.929 89 T HN 0.168 nan 8.240 nan 0.000 0.532 90 A N 3.369 126.334 122.820 0.241 0.000 2.522 90 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 90 A C -0.389 177.201 177.584 0.010 0.000 1.039 90 A CA -1.026 51.012 52.037 0.001 0.000 0.643 90 A CB 0.952 19.709 19.000 -0.406 0.000 1.310 90 A HN 0.532 nan 8.150 nan 0.000 0.436 91 T N 1.569 116.051 114.554 -0.120 0.000 2.744 91 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 91 T C -1.207 173.325 174.700 -0.279 0.000 0.957 91 T CA 0.444 62.482 62.100 -0.103 0.000 1.002 91 T CB -0.052 68.759 68.868 -0.094 0.000 0.919 91 T HN 0.334 nan 8.240 nan 0.000 0.468 92 Y N 2.398 122.582 120.300 -0.193 0.000 2.330 92 Y HA 0.511 5.061 4.550 -0.000 0.000 0.336 92 Y C -0.317 175.533 175.900 -0.083 0.000 1.036 92 Y CA -0.901 57.203 58.100 0.008 0.000 1.125 92 Y CB 0.893 39.403 38.460 0.083 0.000 1.194 92 Y HN 0.572 nan 8.280 nan 0.000 0.469 93 Y N 1.195 121.717 120.300 0.370 0.000 2.485 93 Y HA 0.562 5.112 4.550 -0.000 0.000 0.345 93 Y C -0.165 175.772 175.900 0.063 0.000 0.998 93 Y CA -1.574 56.684 58.100 0.263 0.000 1.059 93 Y CB 1.413 40.065 38.460 0.319 0.000 1.234 93 Y HN 0.674 nan 8.280 nan 0.000 0.461 94 c N 1.044 119.570 118.600 -0.122 0.000 2.355 94 c HA 0.990 5.560 4.570 -0.000 0.000 0.332 94 c C -0.613 173.353 174.090 -0.207 0.000 1.255 94 c CA -1.023 54.993 56.329 -0.522 0.000 1.792 94 c CB -0.100 41.724 42.510 -1.144 0.000 2.300 94 c HN 0.584 nan 8.230 nan 0.000 0.515 95 V N 2.657 122.419 119.914 -0.253 0.000 2.888 95 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 95 V C 0.368 176.262 176.094 -0.333 0.000 1.114 95 V CA -0.256 61.753 62.300 -0.484 0.000 0.940 95 V CB 2.093 33.289 31.823 -1.045 0.000 1.021 95 V HN 1.061 nan 8.190 nan 0.000 0.426 96 T N 1.061 115.351 114.554 -0.440 0.000 2.856 96 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 96 T C -0.060 174.246 174.700 -0.656 0.000 0.980 96 T CA 0.010 61.678 62.100 -0.719 0.000 1.091 96 T CB 1.430 69.718 68.868 -0.966 0.000 0.936 96 T HN 1.318 nan 8.240 nan 0.000 0.503 97 A N 2.167 124.564 122.820 -0.706 0.000 2.304 97 A HA 0.883 5.203 4.320 -0.000 0.000 0.323 97 A C 0.563 177.696 177.584 -0.752 0.000 1.195 97 A CA -0.384 51.157 52.037 -0.826 0.000 0.826 97 A CB 0.508 19.092 19.000 -0.693 0.000 1.184 97 A HN 1.987 nan 8.150 nan 0.000 0.496 98 G N 2.078 110.436 108.800 -0.736 0.000 2.163 98 G HA2 0.390 4.350 3.960 -0.000 0.000 0.191 98 G HA3 0.390 4.350 3.960 -0.000 0.000 0.191 98 G C -0.276 174.336 174.900 -0.480 0.000 1.517 98 G CA -0.601 44.220 45.100 -0.464 0.000 1.024 98 G HN 1.272 nan 8.290 nan 0.000 0.664 99 R N 0.362 120.666 120.500 -0.325 0.000 3.246 99 R HA -0.113 4.227 4.340 -0.000 0.000 0.260 99 R C 1.322 177.419 176.300 -0.338 0.000 1.034 99 R CA 1.502 57.436 56.100 -0.277 0.000 0.691 99 R CB -1.603 28.559 30.300 -0.229 0.000 1.186 99 R HN 2.825 nan 8.270 nan 0.000 0.416 100 G N 0.092 108.651 108.800 -0.402 0.000 2.509 100 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.259 100 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.259 100 G C -0.378 174.084 174.900 -0.730 0.000 1.169 100 G CA 0.241 45.085 45.100 -0.427 0.000 0.953 100 G HN 0.251 nan 8.290 nan 0.000 0.563 101 F N 2.201 122.044 119.950 -0.177 0.000 2.531 101 F HA 0.439 4.966 4.527 -0.000 0.000 0.333 101 F C -1.098 174.635 175.800 -0.111 0.000 1.292 101 F CA -0.991 56.892 58.000 -0.196 0.000 1.184 101 F CB 1.738 40.705 39.000 -0.055 0.000 1.426 101 F HN 0.238 nan 8.300 nan 0.000 0.559 102 P HA -0.119 nan 4.420 nan 0.000 0.215 102 P C -0.325 176.749 177.300 -0.377 0.000 1.157 102 P CA 1.443 64.237 63.100 -0.510 0.000 0.859 102 P CB 0.200 31.231 31.700 -1.114 0.000 0.786 103 Y N -1.350 118.928 120.300 -0.036 0.000 2.335 103 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 103 Y C -0.158 175.747 175.900 0.009 0.000 0.977 103 Y CA -0.909 57.210 58.100 0.031 0.000 1.114 103 Y CB 0.622 39.027 38.460 -0.092 0.000 1.182 103 Y HN -0.083 nan 8.280 nan 0.000 0.463 104 W N 1.073 122.458 121.300 0.142 0.000 2.819 104 W HA 0.674 5.334 4.660 -0.000 0.000 0.337 104 W C 0.432 177.041 176.519 0.151 0.000 1.077 104 W CA -1.261 56.153 57.345 0.115 0.000 1.226 104 W CB 1.704 31.191 29.460 0.046 0.000 1.419 104 W HN 0.736 nan 8.180 nan 0.000 0.502 105 G N 1.019 110.029 108.800 0.350 0.000 2.631 105 G HA2 0.204 4.164 3.960 -0.000 0.000 0.271 105 G HA3 0.204 4.164 3.960 -0.000 0.000 0.271 105 G C 0.332 175.452 174.900 0.365 0.000 1.302 105 G CA -0.229 45.038 45.100 0.279 0.000 1.002 105 G HN 0.565 nan 8.290 nan 0.000 0.519 106 Q N -0.823 119.121 119.800 0.239 0.000 2.311 106 Q HA 0.379 4.719 4.340 -0.000 0.000 0.203 106 Q C 1.154 177.265 176.000 0.186 0.000 0.954 106 Q CA 0.533 56.463 55.803 0.212 0.000 0.885 106 Q CB -0.111 28.698 28.738 0.119 0.000 0.963 106 Q HN 1.449 nan 8.270 nan 0.000 0.471 107 G N -0.462 108.363 108.800 0.042 0.000 2.788 107 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 107 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 107 G C -0.819 173.971 174.900 -0.183 0.000 1.147 107 G CA -0.360 44.475 45.100 -0.441 0.000 0.755 107 G HN 0.266 nan 8.290 nan 0.000 0.634 108 T N 1.121 115.584 114.554 -0.152 0.000 2.937 108 T HA 0.549 4.899 4.350 -0.000 0.000 0.297 108 T C -0.167 174.550 174.700 0.028 0.000 0.991 108 T CA -0.427 61.659 62.100 -0.023 0.000 0.990 108 T CB 1.090 69.977 68.868 0.032 0.000 0.991 108 T HN 1.664 nan 8.240 nan 0.000 0.440 109 L N 6.911 128.150 121.223 0.027 0.000 2.418 109 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 109 L C -0.919 176.009 176.870 0.097 0.000 1.135 109 L CA 0.277 55.163 54.840 0.077 0.000 0.870 109 L CB 0.452 42.540 42.059 0.049 0.000 1.154 109 L HN 0.460 nan 8.230 nan 0.000 0.462 110 V N 4.616 124.631 119.914 0.168 0.000 2.409 110 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 110 V C 0.204 176.387 176.094 0.148 0.000 1.020 110 V CA -0.555 61.797 62.300 0.087 0.000 0.848 110 V CB 1.530 33.298 31.823 -0.091 0.000 0.990 110 V HN 0.840 nan 8.190 nan 0.000 0.430 111 T N 4.541 119.173 114.554 0.129 0.000 2.806 111 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 111 T C -0.098 174.694 174.700 0.153 0.000 0.966 111 T CA -0.274 61.932 62.100 0.177 0.000 1.060 111 T CB 1.455 70.458 68.868 0.224 0.000 0.927 111 T HN 0.342 nan 8.240 nan 0.000 0.485 112 V N 3.708 123.708 119.914 0.143 0.000 2.294 112 V HA 0.600 4.720 4.120 -0.000 0.000 0.272 112 V C 0.120 176.260 176.094 0.077 0.000 1.027 112 V CA -0.330 62.025 62.300 0.092 0.000 0.823 112 V CB 0.898 32.763 31.823 0.071 0.000 1.030 112 V HN 0.935 nan 8.190 nan 0.000 0.457 113 S N 3.630 119.367 115.700 0.062 0.000 2.546 113 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 113 S C 0.547 175.084 174.600 -0.105 0.000 1.121 113 S CA 0.194 58.368 58.200 -0.043 0.000 0.887 113 S CB 2.173 65.334 63.200 -0.065 0.000 1.094 113 S HN 0.828 nan 8.310 nan 0.000 0.474 114 A N 2.350 125.067 122.820 -0.171 0.000 2.275 114 A HA 0.677 4.997 4.320 -0.000 0.000 0.212 114 A C 1.024 178.469 177.584 -0.231 0.000 1.201 114 A CA 0.463 52.407 52.037 -0.154 0.000 0.843 114 A CB -0.712 18.217 19.000 -0.119 0.000 0.873 114 A HN 1.237 nan 8.150 nan 0.000 0.492 115 A N 0.530 123.070 122.820 -0.467 0.000 2.407 115 A HA 0.481 4.801 4.320 -0.000 0.000 0.248 115 A C 0.354 177.733 177.584 -0.342 0.000 1.082 115 A CA -0.105 51.566 52.037 -0.609 0.000 0.785 115 A CB 0.265 18.483 19.000 -1.303 0.000 1.020 115 A HN 0.408 nan 8.150 nan 0.000 0.489 116 K N 0.689 121.007 120.400 -0.136 0.000 2.095 116 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 116 K C -0.225 176.495 176.600 0.201 0.000 0.977 116 K CA -0.466 55.850 56.287 0.049 0.000 0.900 116 K CB 1.172 33.689 32.500 0.029 0.000 1.060 116 K HN 0.713 nan 8.250 nan 0.000 0.449 117 T N 2.220 116.934 114.554 0.267 0.000 2.905 117 T HA 0.022 4.372 4.350 -0.000 0.000 0.299 117 T C -0.189 174.656 174.700 0.243 0.000 1.024 117 T CA 0.550 62.838 62.100 0.313 0.000 1.151 117 T CB 0.061 69.058 68.868 0.215 0.000 0.987 117 T HN 0.438 nan 8.240 nan 0.000 0.535 118 T N 6.243 120.968 114.554 0.285 0.000 2.991 118 T HA 0.433 4.783 4.350 -0.000 0.000 0.303 118 T C -2.678 172.085 174.700 0.106 0.000 1.015 118 T CA -1.218 60.984 62.100 0.169 0.000 1.007 118 T CB 2.008 70.959 68.868 0.139 0.000 1.034 118 T HN 0.281 nan 8.240 nan 0.000 0.446 119 P HA 0.304 nan 4.420 nan 0.000 0.272 119 P C -2.713 174.541 177.300 -0.077 0.000 1.223 119 P CA -1.577 61.510 63.100 -0.022 0.000 0.784 119 P CB -0.352 31.368 31.700 0.034 0.000 0.923 120 P HA 0.151 nan 4.420 nan 0.000 0.276 120 P C -0.533 176.690 177.300 -0.128 0.000 1.244 120 P CA -0.147 62.899 63.100 -0.089 0.000 0.801 120 P CB 0.514 32.106 31.700 -0.181 0.000 1.006 121 S N 0.295 115.886 115.700 -0.181 0.000 2.480 121 S HA 0.406 4.876 4.470 -0.000 0.000 0.286 121 S C -0.124 174.114 174.600 -0.604 0.000 1.180 121 S CA -0.594 57.368 58.200 -0.395 0.000 1.075 121 S CB 0.673 63.592 63.200 -0.468 0.000 0.996 121 S HN 0.183 nan 8.310 nan 0.000 0.487 122 V N 4.473 124.056 119.914 -0.552 0.000 2.409 122 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 122 V C -1.450 174.447 176.094 -0.330 0.000 1.020 122 V CA -0.656 61.415 62.300 -0.381 0.000 0.848 122 V CB 0.533 32.233 31.823 -0.206 0.000 0.990 122 V HN 0.779 nan 8.190 nan 0.000 0.430 123 Y N 6.092 126.402 120.300 0.018 0.000 2.350 123 Y HA 0.565 5.114 4.550 -0.000 0.000 0.338 123 Y C -2.238 173.685 175.900 0.038 0.000 0.961 123 Y CA -3.355 54.762 58.100 0.028 0.000 1.100 123 Y CB 2.041 40.521 38.460 0.033 0.000 1.179 123 Y HN 0.422 nan 8.280 nan 0.000 0.454 124 P HA 0.173 nan 4.420 nan 0.000 0.278 124 P C -0.919 176.468 177.300 0.145 0.000 1.238 124 P CA -0.311 62.880 63.100 0.152 0.000 0.794 124 P CB 1.546 33.329 31.700 0.137 0.000 0.955 125 L N 2.539 123.842 121.223 0.133 0.000 2.356 125 L HA 0.572 4.912 4.340 -0.000 0.000 0.264 125 L C 0.210 177.102 176.870 0.037 0.000 1.029 125 L CA -0.648 54.247 54.840 0.091 0.000 0.897 125 L CB 0.122 42.239 42.059 0.097 0.000 1.256 125 L HN 0.449 nan 8.230 nan 0.000 0.444 126 A N 4.319 127.168 122.820 0.048 0.000 2.374 126 A HA 0.968 5.288 4.320 -0.000 0.000 0.317 126 A C -2.465 175.159 177.584 0.066 0.000 1.094 126 A CA -1.302 50.756 52.037 0.036 0.000 0.765 126 A CB 0.668 19.767 19.000 0.165 0.000 1.268 126 A HN 0.470 nan 8.150 nan 0.000 0.438 127 P HA 0.305 nan 4.420 nan 0.000 0.265 127 P C 0.368 177.726 177.300 0.097 0.000 1.193 127 P CA 0.258 63.405 63.100 0.078 0.000 0.765 127 P CB 0.567 32.328 31.700 0.102 0.000 0.823 128 G N 2.043 110.881 108.800 0.064 0.000 2.364 128 G HA2 0.335 4.295 3.960 -0.000 0.000 0.267 128 G HA3 0.335 4.295 3.960 -0.000 0.000 0.267 128 G C 0.367 175.302 174.900 0.057 0.000 1.233 128 G CA -0.619 44.515 45.100 0.057 0.000 0.885 128 G HN 0.819 nan 8.290 nan 0.000 0.490 129 C N 1.774 121.108 119.300 0.057 0.000 2.703 129 C HA 0.787 5.246 4.460 -0.000 0.000 0.411 129 C C 1.709 176.720 174.990 0.036 0.000 1.290 129 C CA 0.383 59.431 59.018 0.050 0.000 2.054 129 C CB 0.239 28.005 27.740 0.042 0.000 2.732 129 C HN 1.830 nan 8.230 nan 0.000 0.650 130 G N 1.618 110.438 108.800 0.033 0.000 2.953 130 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.201 130 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.201 130 G C -0.331 174.584 174.900 0.026 0.000 1.501 130 G CA 0.140 45.255 45.100 0.025 0.000 1.094 130 G HN 0.828 nan 8.290 nan 0.000 0.555 131 D N 3.067 123.485 120.400 0.030 0.000 2.542 131 D HA 0.338 4.978 4.640 -0.000 0.000 0.242 131 D C 0.711 177.034 176.300 0.038 0.000 1.207 131 D CA 1.033 55.051 54.000 0.030 0.000 1.172 131 D CB 0.004 40.821 40.800 0.029 0.000 1.126 131 D HN 0.353 nan 8.370 nan 0.000 0.500 132 T N 0.893 115.467 114.554 0.033 0.000 2.928 132 T HA 0.181 4.531 4.350 -0.000 0.000 0.305 132 T C 0.636 175.358 174.700 0.036 0.000 1.035 132 T CA -0.168 61.954 62.100 0.036 0.000 1.145 132 T CB 0.428 69.312 68.868 0.027 0.000 0.963 132 T HN 0.428 nan 8.240 nan 0.000 0.545 133 T N 2.524 117.105 114.554 0.045 0.000 2.892 133 T HA 0.748 5.098 4.350 -0.000 0.000 0.280 133 T C 0.924 175.644 174.700 0.034 0.000 1.004 133 T CA -0.483 61.643 62.100 0.043 0.000 0.950 133 T CB 1.104 70.007 68.868 0.059 0.000 1.309 133 T HN 0.691 nan 8.240 nan 0.000 0.592 134 G N -0.087 108.731 108.800 0.030 0.000 2.945 134 G HA2 0.392 4.352 3.960 -0.000 0.000 0.156 134 G HA3 0.392 4.352 3.960 -0.000 0.000 0.156 134 G C 1.336 176.253 174.900 0.028 0.000 1.375 134 G CA 0.146 45.261 45.100 0.024 0.000 1.039 134 G HN 0.869 nan 8.290 nan 0.000 0.586 135 S N -0.758 114.954 115.700 0.021 0.000 2.387 135 S HA 0.035 4.505 4.470 -0.000 0.000 0.226 135 S C 1.368 175.982 174.600 0.023 0.000 1.026 135 S CA 1.274 59.487 58.200 0.021 0.000 0.972 135 S CB -0.593 62.616 63.200 0.014 0.000 0.814 135 S HN 1.057 nan 8.310 nan 0.000 0.477 136 S N 0.103 115.813 115.700 0.017 0.000 2.593 136 S HA 0.750 5.220 4.470 -0.000 0.000 0.297 136 S C -0.836 173.771 174.600 0.012 0.000 1.112 136 S CA -0.756 57.450 58.200 0.010 0.000 1.043 136 S CB 1.736 64.932 63.200 -0.006 0.000 1.054 136 S HN 0.382 nan 8.310 nan 0.000 0.516 137 V N 1.844 121.758 119.914 -0.000 0.000 2.540 137 V HA 0.586 4.706 4.120 -0.000 0.000 0.302 137 V C -0.569 175.457 176.094 -0.112 0.000 1.035 137 V CA -0.236 62.052 62.300 -0.019 0.000 0.873 137 V CB 1.996 33.858 31.823 0.064 0.000 0.992 137 V HN 1.133 nan 8.190 nan 0.000 0.428 138 T N 8.287 122.770 114.554 -0.119 0.000 2.767 138 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 138 T C -0.270 174.285 174.700 -0.241 0.000 0.963 138 T CA -0.055 61.947 62.100 -0.164 0.000 1.019 138 T CB 0.737 69.557 68.868 -0.081 0.000 0.923 138 T HN 0.485 nan 8.240 nan 0.000 0.468 139 L N 1.744 122.762 121.223 -0.341 0.000 2.260 139 L HA 0.993 5.333 4.340 -0.000 0.000 0.265 139 L C 0.722 177.480 176.870 -0.185 0.000 1.015 139 L CA -0.973 53.668 54.840 -0.332 0.000 0.826 139 L CB 1.954 43.702 42.059 -0.517 0.000 1.373 139 L HN 0.814 nan 8.230 nan 0.000 0.450 140 G N -1.203 107.639 108.800 0.070 0.000 2.489 140 G HA2 0.507 4.467 3.960 -0.000 0.000 0.305 140 G HA3 0.507 4.467 3.960 -0.000 0.000 0.305 140 G C -2.317 172.853 174.900 0.450 0.000 1.311 140 G CA -0.360 44.961 45.100 0.367 0.000 0.813 140 G HN 0.598 nan 8.290 nan 0.000 0.480 141 c N -0.585 118.247 118.600 0.387 0.000 2.609 141 c HA 0.743 5.313 4.570 -0.000 0.000 0.313 141 c C -0.607 173.577 174.090 0.157 0.000 1.175 141 c CA -0.577 55.860 56.329 0.179 0.000 1.434 141 c CB 0.938 43.437 42.510 -0.019 0.000 2.005 141 c HN 0.831 nan 8.230 nan 0.000 0.471 142 L N 4.043 125.351 121.223 0.143 0.000 2.295 142 L HA 0.825 5.165 4.340 -0.000 0.000 0.285 142 L C -0.761 176.150 176.870 0.069 0.000 1.035 142 L CA 0.091 55.021 54.840 0.151 0.000 0.806 142 L CB 1.476 43.667 42.059 0.220 0.000 1.214 142 L HN 0.493 nan 8.230 nan 0.000 0.426 143 V N 5.498 125.458 119.914 0.076 0.000 2.380 143 V HA 0.510 4.629 4.120 -0.000 0.000 0.286 143 V C -0.257 175.930 176.094 0.155 0.000 1.015 143 V CA -0.735 61.581 62.300 0.028 0.000 0.834 143 V CB 1.050 32.871 31.823 -0.004 0.000 1.009 143 V HN 0.703 nan 8.190 nan 0.000 0.428 144 K N 2.465 122.909 120.400 0.074 0.000 2.316 144 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 144 K C 0.743 177.402 176.600 0.099 0.000 0.934 144 K CA -0.288 56.070 56.287 0.119 0.000 0.802 144 K CB 2.121 34.708 32.500 0.145 0.000 1.171 144 K HN 0.921 nan 8.250 nan 0.000 0.426 145 G N 2.205 111.043 108.800 0.062 0.000 2.182 145 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 145 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 145 G C -0.460 174.475 174.900 0.058 0.000 1.042 145 G CA 0.737 45.852 45.100 0.026 0.000 0.775 145 G HN 0.623 nan 8.290 nan 0.000 0.501 146 Y N -1.868 118.442 120.300 0.016 0.000 2.488 146 Y HA 0.885 5.434 4.550 -0.000 0.000 0.325 146 Y C -0.303 175.746 175.900 0.248 0.000 1.204 146 Y CA -2.901 55.173 58.100 -0.042 0.000 1.229 146 Y CB 1.344 39.590 38.460 -0.357 0.000 1.274 146 Y HN 0.496 nan 8.280 nan 0.000 0.493 147 F N 2.370 122.447 119.950 0.212 0.000 2.704 147 F HA 0.487 5.014 4.527 -0.000 0.000 0.312 147 F C -2.939 173.106 175.800 0.410 0.000 1.108 147 F CA -1.954 56.231 58.000 0.308 0.000 1.005 147 F CB 1.914 41.004 39.000 0.150 0.000 1.277 147 F HN 0.478 nan 8.300 nan 0.000 0.445 148 P HA 0.140 nan 4.420 nan 0.000 0.289 148 P C -0.643 176.573 177.300 -0.140 0.000 1.299 148 P CA -0.088 62.431 63.100 -0.968 0.000 0.766 148 P CB 0.810 32.063 31.700 -0.744 0.000 1.226 149 E N -0.505 119.513 120.200 -0.303 0.000 2.410 149 E HA 0.133 4.483 4.350 -0.000 0.000 0.255 149 E C -0.289 176.282 176.600 -0.048 0.000 1.194 149 E CA 0.376 56.676 56.400 -0.166 0.000 0.955 149 E CB -0.053 29.355 29.700 -0.488 0.000 0.988 149 E HN 0.410 nan 8.360 nan 0.000 0.461 150 S N -0.733 114.960 115.700 -0.012 0.000 3.898 150 S HA -0.098 4.372 4.470 -0.000 0.000 0.688 150 S C -0.250 174.325 174.600 -0.042 0.000 0.563 150 S CA 0.395 58.567 58.200 -0.047 0.000 1.414 150 S CB -1.509 61.639 63.200 -0.087 0.000 0.798 150 S HN 0.458 nan 8.310 nan 0.000 0.944 151 V N 0.145 119.985 119.914 -0.124 0.000 3.096 151 V HA 1.014 5.134 4.120 -0.000 0.000 0.319 151 V C 0.381 176.398 176.094 -0.127 0.000 1.082 151 V CA -0.543 61.648 62.300 -0.180 0.000 1.022 151 V CB 2.205 33.774 31.823 -0.423 0.000 1.103 151 V HN 0.583 nan 8.190 nan 0.000 0.455 152 T N 1.450 115.932 114.554 -0.119 0.000 2.928 152 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 152 T C -0.748 173.883 174.700 -0.115 0.000 1.000 152 T CA -0.334 61.710 62.100 -0.092 0.000 0.989 152 T CB 1.473 70.295 68.868 -0.076 0.000 1.005 152 T HN 0.716 nan 8.240 nan 0.000 0.442 153 V N 4.071 123.921 119.914 -0.107 0.000 2.318 153 V HA 0.355 4.474 4.120 -0.000 0.000 0.271 153 V C 0.381 176.367 176.094 -0.179 0.000 1.030 153 V CA -0.669 61.520 62.300 -0.184 0.000 0.844 153 V CB 0.810 32.521 31.823 -0.187 0.000 1.015 153 V HN 0.978 nan 8.190 nan 0.000 0.460 154 T N 4.563 118.990 114.554 -0.212 0.000 2.733 154 T HA 0.323 4.672 4.350 -0.000 0.000 0.294 154 T C -0.446 174.132 174.700 -0.204 0.000 0.956 154 T CA -0.198 61.828 62.100 -0.125 0.000 0.987 154 T CB 0.225 69.044 68.868 -0.082 0.000 0.920 154 T HN 0.577 nan 8.240 nan 0.000 0.470 155 W N 3.821 125.104 121.300 -0.027 0.000 2.287 155 W HA 0.259 4.919 4.660 -0.000 0.000 0.313 155 W C 1.197 177.706 176.519 -0.016 0.000 1.267 155 W CA -0.195 57.136 57.345 -0.023 0.000 1.201 155 W CB 0.211 29.652 29.460 -0.033 0.000 1.196 155 W HN 0.728 nan 8.180 nan 0.000 0.536 156 N N 1.388 120.215 118.700 0.211 0.000 1.938 156 N HA -0.371 4.369 4.740 -0.000 0.000 0.149 156 N C 0.825 176.367 175.510 0.054 0.000 0.379 156 N CA 2.550 55.667 53.050 0.112 0.000 1.362 156 N CB -1.288 37.270 38.487 0.119 0.000 1.333 156 N HN 0.467 nan 8.380 nan 0.000 0.412 157 S N -2.110 113.624 115.700 0.056 0.000 4.772 157 S HA 0.349 4.819 4.470 -0.000 0.000 0.177 157 S C 1.367 175.985 174.600 0.030 0.000 1.117 157 S CA 0.355 58.572 58.200 0.028 0.000 1.250 157 S CB 0.069 63.280 63.200 0.018 0.000 1.749 157 S HN 0.675 nan 8.310 nan 0.000 0.589 158 G N 1.341 110.159 108.800 0.030 0.000 2.608 158 G HA2 0.159 4.119 3.960 -0.000 0.000 0.210 158 G HA3 0.159 4.119 3.960 -0.000 0.000 0.210 158 G C 0.220 175.137 174.900 0.028 0.000 1.139 158 G CA 0.126 45.240 45.100 0.023 0.000 0.812 158 G HN 0.422 nan 8.290 nan 0.000 0.529 159 S N 1.377 117.100 115.700 0.039 0.000 2.465 159 S HA 0.119 4.589 4.470 -0.000 0.000 0.307 159 S C 0.833 175.466 174.600 0.055 0.000 1.187 159 S CA -0.370 57.852 58.200 0.037 0.000 1.141 159 S CB 0.199 63.424 63.200 0.043 0.000 1.108 159 S HN 0.482 nan 8.310 nan 0.000 0.525 160 L N 2.304 123.544 121.223 0.029 0.000 3.240 160 L HA 0.220 4.560 4.340 -0.000 0.000 0.241 160 L C 0.617 177.467 176.870 -0.034 0.000 1.473 160 L CA -0.206 54.645 54.840 0.019 0.000 1.114 160 L CB -0.954 41.094 42.059 -0.017 0.000 1.479 160 L HN 0.319 nan 8.230 nan 0.000 0.451 161 S N 1.533 117.227 115.700 -0.010 0.000 3.173 161 S HA -0.175 4.295 4.470 -0.000 0.000 0.206 161 S C 1.362 175.899 174.600 -0.104 0.000 0.495 161 S CA 0.796 58.966 58.200 -0.051 0.000 1.867 161 S CB -0.872 62.298 63.200 -0.051 0.000 0.964 161 S HN 1.074 nan 8.310 nan 0.000 0.485 162 S N 0.127 115.780 115.700 -0.079 0.000 1.616 162 S HA -0.251 4.219 4.470 -0.000 0.000 0.237 162 S C 1.483 176.009 174.600 -0.123 0.000 0.811 162 S CA 1.583 59.732 58.200 -0.084 0.000 1.381 162 S CB -1.437 61.722 63.200 -0.070 0.000 1.728 162 S HN 0.633 nan 8.310 nan 0.000 0.522 163 S N -0.220 115.371 115.700 -0.182 0.000 2.979 163 S HA 0.446 4.916 4.470 -0.000 0.000 0.243 163 S C 0.181 174.555 174.600 -0.377 0.000 1.036 163 S CA 0.596 58.649 58.200 -0.245 0.000 0.846 163 S CB 0.345 63.419 63.200 -0.210 0.000 0.806 163 S HN 1.129 nan 8.310 nan 0.000 0.568 164 V N 5.302 124.991 119.914 -0.375 0.000 4.254 164 V HA -0.179 3.941 4.120 -0.000 0.000 0.486 164 V C -0.840 174.986 176.094 -0.447 0.000 0.683 164 V CA 0.734 62.831 62.300 -0.338 0.000 1.904 164 V CB -1.280 30.454 31.823 -0.147 0.000 2.271 164 V HN 0.556 nan 8.190 nan 0.000 0.503 165 H N 3.052 122.037 119.070 -0.141 0.000 2.466 165 H HA 0.534 5.090 4.556 -0.000 0.000 0.338 165 H C 0.228 175.357 175.328 -0.333 0.000 1.091 165 H CA -0.392 55.478 56.048 -0.295 0.000 1.207 165 H CB 2.108 31.619 29.762 -0.418 0.000 1.466 165 H HN 0.655 nan 8.280 nan 0.000 0.493 166 T N 4.816 119.224 114.554 -0.244 0.000 2.771 166 T HA 0.326 4.676 4.350 -0.000 0.000 0.281 166 T C -0.051 174.462 174.700 -0.312 0.000 0.982 166 T CA -0.536 61.469 62.100 -0.157 0.000 0.978 166 T CB 0.132 68.987 68.868 -0.023 0.000 0.930 166 T HN 0.195 nan 8.240 nan 0.000 0.447 167 F N 3.731 123.746 119.950 0.109 0.000 2.408 167 F HA 0.427 4.954 4.527 -0.000 0.000 0.344 167 F C -1.856 173.995 175.800 0.084 0.000 1.112 167 F CA -2.705 55.346 58.000 0.086 0.000 1.096 167 F CB 0.419 39.466 39.000 0.079 0.000 1.129 167 F HN 0.319 nan 8.300 nan 0.000 0.486 168 P HA 0.115 nan 4.420 nan 0.000 0.266 168 P C -0.681 176.726 177.300 0.178 0.000 1.195 168 P CA -0.216 62.976 63.100 0.154 0.000 0.768 168 P CB 0.464 32.241 31.700 0.127 0.000 0.838 169 A N 3.686 126.602 122.820 0.160 0.000 2.407 169 A HA 0.418 4.738 4.320 -0.000 0.000 0.248 169 A C -0.196 177.527 177.584 0.231 0.000 1.082 169 A CA -0.085 52.077 52.037 0.208 0.000 0.785 169 A CB -0.245 18.863 19.000 0.180 0.000 1.020 169 A HN 0.530 nan 8.150 nan 0.000 0.489 170 L N 1.564 122.931 121.223 0.241 0.000 2.354 170 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 170 L C -0.370 176.601 176.870 0.168 0.000 1.005 170 L CA -0.715 54.243 54.840 0.196 0.000 0.819 170 L CB 1.762 43.889 42.059 0.114 0.000 1.311 170 L HN 0.621 nan 8.230 nan 0.000 0.423 171 L N 2.468 123.726 121.223 0.058 0.000 2.360 171 L HA 0.220 4.560 4.340 -0.000 0.000 0.276 171 L C -0.207 176.597 176.870 -0.109 0.000 1.121 171 L CA 0.419 55.152 54.840 -0.179 0.000 0.845 171 L CB 0.819 42.767 42.059 -0.184 0.000 1.143 171 L HN 0.606 nan 8.230 nan 0.000 0.452 172 Q N 2.612 122.326 119.800 -0.142 0.000 2.295 172 Q HA 0.218 4.558 4.340 -0.000 0.000 0.259 172 Q C -0.212 175.726 176.000 -0.103 0.000 0.966 172 Q CA -0.407 55.347 55.803 -0.081 0.000 0.763 172 Q CB 1.479 30.197 28.738 -0.034 0.000 1.283 172 Q HN 0.678 nan 8.270 nan 0.000 0.445 173 S N 2.689 118.335 115.700 -0.089 0.000 3.635 173 S HA -0.246 4.224 4.470 -0.000 0.000 0.328 173 S C 0.855 175.383 174.600 -0.120 0.000 1.135 173 S CA 1.190 59.339 58.200 -0.085 0.000 0.942 173 S CB -1.728 61.437 63.200 -0.058 0.000 0.930 173 S HN 1.437 nan 8.310 nan 0.000 0.512 174 G N -1.042 107.658 108.800 -0.168 0.000 2.241 174 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 174 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 174 G C -0.073 174.650 174.900 -0.296 0.000 0.998 174 G CA 0.246 45.215 45.100 -0.219 0.000 0.621 174 G HN 0.774 nan 8.290 nan 0.000 0.519 175 L N -0.744 120.322 121.223 -0.261 0.000 2.279 175 L HA 0.759 5.099 4.340 -0.000 0.000 0.262 175 L C 0.037 176.668 176.870 -0.399 0.000 1.019 175 L CA -1.754 52.930 54.840 -0.260 0.000 0.823 175 L CB 1.077 43.067 42.059 -0.114 0.000 1.358 175 L HN 0.021 nan 8.230 nan 0.000 0.432 176 Y N -0.423 119.700 120.300 -0.294 0.000 2.299 176 Y HA 0.389 4.939 4.550 -0.000 0.000 0.326 176 Y C 0.312 175.970 175.900 -0.404 0.000 1.164 176 Y CA -0.185 57.634 58.100 -0.468 0.000 1.234 176 Y CB 1.415 39.381 38.460 -0.823 0.000 1.219 176 Y HN 0.358 nan 8.280 nan 0.000 0.497 177 T N 5.413 120.003 114.554 0.060 0.000 2.824 177 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 177 T C -0.574 174.270 174.700 0.241 0.000 0.993 177 T CA -0.771 61.426 62.100 0.162 0.000 0.967 177 T CB 0.661 69.596 68.868 0.111 0.000 0.960 177 T HN 0.551 nan 8.240 nan 0.000 0.441 178 M N 0.945 120.725 119.600 0.300 0.000 2.667 178 M HA 0.895 5.375 4.480 -0.000 0.000 0.286 178 M C -0.492 175.938 176.300 0.217 0.000 1.270 178 M CA -0.860 54.592 55.300 0.253 0.000 0.826 178 M CB 1.747 34.507 32.600 0.267 0.000 1.743 178 M HN 0.410 nan 8.290 nan 0.000 0.460 179 S N -0.493 115.357 115.700 0.250 0.000 2.599 179 S HA 0.908 5.378 4.470 -0.000 0.000 0.287 179 S C -0.959 173.891 174.600 0.417 0.000 1.105 179 S CA -0.571 57.789 58.200 0.266 0.000 0.899 179 S CB 1.668 64.981 63.200 0.189 0.000 1.100 179 S HN 1.111 nan 8.310 nan 0.000 0.482 180 S N 0.749 116.687 115.700 0.397 0.000 2.526 180 S HA 0.793 5.263 4.470 -0.000 0.000 0.293 180 S C -0.631 174.289 174.600 0.534 0.000 1.092 180 S CA -0.430 58.055 58.200 0.475 0.000 0.980 180 S CB 1.214 64.673 63.200 0.432 0.000 1.048 180 S HN 1.353 nan 8.310 nan 0.000 0.483 181 S N 2.353 118.298 115.700 0.409 0.000 2.607 181 S HA 0.853 5.323 4.470 -0.000 0.000 0.303 181 S C -0.940 173.480 174.600 -0.300 0.000 1.086 181 S CA -0.771 57.510 58.200 0.134 0.000 0.995 181 S CB 1.591 64.923 63.200 0.220 0.000 1.084 181 S HN 0.943 nan 8.310 nan 0.000 0.507 182 V N 1.523 121.023 119.914 -0.690 0.000 2.623 182 V HA 0.623 4.742 4.120 -0.000 0.000 0.304 182 V C -0.919 174.877 176.094 -0.496 0.000 1.054 182 V CA -0.131 61.679 62.300 -0.816 0.000 0.882 182 V CB 2.117 33.042 31.823 -1.497 0.000 1.002 182 V HN 1.139 nan 8.190 nan 0.000 0.424 183 T N 6.262 120.627 114.554 -0.314 0.000 2.794 183 T HA 0.718 5.068 4.350 -0.000 0.000 0.280 183 T C -0.468 174.126 174.700 -0.176 0.000 0.987 183 T CA -0.242 61.737 62.100 -0.202 0.000 0.993 183 T CB 1.372 70.177 68.868 -0.105 0.000 0.939 183 T HN 1.067 nan 8.240 nan 0.000 0.449 184 V N 1.433 121.268 119.914 -0.133 0.000 3.130 184 V HA 0.807 4.927 4.120 -0.000 0.000 0.310 184 V C -3.124 172.958 176.094 -0.020 0.000 1.158 184 V CA -3.309 58.948 62.300 -0.072 0.000 1.029 184 V CB 1.748 33.538 31.823 -0.055 0.000 1.057 184 V HN 0.496 nan 8.190 nan 0.000 0.436 185 P HA 0.179 nan 4.420 nan 0.000 0.268 185 P C -0.044 177.292 177.300 0.059 0.000 1.205 185 P CA 0.194 63.308 63.100 0.025 0.000 0.771 185 P CB 0.735 32.448 31.700 0.022 0.000 0.858 186 S N 2.021 117.757 115.700 0.061 0.000 4.120 186 S HA 0.257 4.727 4.470 -0.000 0.000 0.215 186 S C 0.544 175.192 174.600 0.081 0.000 1.347 186 S CA 0.696 58.951 58.200 0.091 0.000 0.889 186 S CB -1.778 61.466 63.200 0.073 0.000 1.585 186 S HN 0.549 nan 8.310 nan 0.000 0.447 187 S N 0.693 116.450 115.700 0.094 0.000 3.395 187 S HA -0.090 4.379 4.470 -0.000 0.000 0.110 187 S C 1.010 175.647 174.600 0.061 0.000 0.765 187 S CA 0.241 58.475 58.200 0.055 0.000 1.525 187 S CB -1.166 62.056 63.200 0.037 0.000 0.923 187 S HN 0.448 nan 8.310 nan 0.000 0.657 188 T N 0.780 115.392 114.554 0.097 0.000 3.054 188 T HA 0.263 4.612 4.350 -0.000 0.000 0.259 188 T C -0.215 174.599 174.700 0.190 0.000 1.092 188 T CA 0.999 63.164 62.100 0.109 0.000 1.121 188 T CB -0.030 68.894 68.868 0.093 0.000 0.912 188 T HN 0.601 nan 8.240 nan 0.000 0.489 189 W N 1.875 123.177 121.300 0.004 0.000 3.022 189 W HA 0.422 5.082 4.660 -0.000 0.000 0.335 189 W C -2.375 174.150 176.519 0.010 0.000 1.133 189 W CA -2.081 55.270 57.345 0.011 0.000 1.219 189 W CB 1.622 31.088 29.460 0.010 0.000 1.409 189 W HN -0.245 nan 8.180 nan 0.000 0.507 190 P HA -0.087 nan 4.420 nan 0.000 0.245 190 P C 1.435 178.455 177.300 -0.467 0.000 1.212 190 P CA 1.402 63.751 63.100 -1.252 0.000 0.774 190 P CB 0.068 30.998 31.700 -1.283 0.000 0.999 191 S N -1.133 114.443 115.700 -0.207 0.000 2.402 191 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 191 S C 0.972 175.554 174.600 -0.030 0.000 1.030 191 S CA 0.754 58.896 58.200 -0.097 0.000 1.003 191 S CB -0.613 62.558 63.200 -0.048 0.000 0.813 191 S HN 0.219 nan 8.310 nan 0.000 0.477 192 E N 0.038 120.260 120.200 0.037 0.000 2.250 192 E HA 0.289 4.639 4.350 -0.000 0.000 0.265 192 E C 0.749 177.446 176.600 0.161 0.000 1.033 192 E CA -0.134 56.324 56.400 0.096 0.000 0.888 192 E CB 1.262 31.035 29.700 0.122 0.000 1.151 192 E HN 0.197 nan 8.360 nan 0.000 0.412 193 T N 0.026 114.670 114.554 0.151 0.000 2.674 193 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 193 T C 0.405 175.275 174.700 0.283 0.000 1.039 193 T CA 0.662 62.869 62.100 0.177 0.000 1.150 193 T CB -0.064 68.876 68.868 0.120 0.000 0.864 193 T HN 0.420 nan 8.240 nan 0.000 0.427 194 V N 2.407 122.483 119.914 0.270 0.000 4.760 194 V HA -0.165 3.955 4.120 -0.000 0.000 0.419 194 V C 0.064 176.329 176.094 0.285 0.000 0.686 194 V CA 0.508 62.974 62.300 0.276 0.000 1.642 194 V CB -1.835 30.105 31.823 0.194 0.000 1.965 194 V HN 0.515 nan 8.190 nan 0.000 0.481 195 T N 5.012 119.716 114.554 0.249 0.000 2.824 195 T HA 0.570 4.920 4.350 -0.000 0.000 0.282 195 T C -0.015 174.673 174.700 -0.021 0.000 0.993 195 T CA 0.134 62.308 62.100 0.123 0.000 0.967 195 T CB 1.473 70.380 68.868 0.064 0.000 0.960 195 T HN 1.208 nan 8.240 nan 0.000 0.441 196 c N 2.757 121.158 118.600 -0.332 0.000 2.281 196 c HA 0.874 5.444 4.570 -0.000 0.000 0.325 196 c C 0.427 174.238 174.090 -0.465 0.000 1.282 196 c CA -0.857 54.960 56.329 -0.853 0.000 1.640 196 c CB -0.165 41.442 42.510 -1.504 0.000 2.288 196 c HN 0.741 nan 8.230 nan 0.000 0.507 197 S N 3.491 118.956 115.700 -0.392 0.000 2.498 197 S HA 0.669 5.139 4.470 -0.000 0.000 0.317 197 S C -0.756 173.700 174.600 -0.239 0.000 1.090 197 S CA -0.374 57.684 58.200 -0.238 0.000 1.089 197 S CB 0.755 63.865 63.200 -0.150 0.000 0.997 197 S HN 0.906 nan 8.310 nan 0.000 0.470 198 V N 4.828 124.621 119.914 -0.201 0.000 2.334 198 V HA 0.686 4.806 4.120 -0.000 0.000 0.281 198 V C 0.410 176.424 176.094 -0.135 0.000 1.016 198 V CA -0.690 61.497 62.300 -0.189 0.000 0.832 198 V CB 0.821 32.523 31.823 -0.200 0.000 0.999 198 V HN 1.010 nan 8.190 nan 0.000 0.439 199 A N 3.834 126.584 122.820 -0.117 0.000 2.274 199 A HA 0.565 4.885 4.320 -0.000 0.000 0.309 199 A C -0.207 177.350 177.584 -0.046 0.000 1.226 199 A CA -0.370 51.621 52.037 -0.077 0.000 0.853 199 A CB 0.192 19.145 19.000 -0.078 0.000 1.146 199 A HN 0.942 nan 8.150 nan 0.000 0.518 200 H N 5.027 124.015 119.070 -0.136 0.000 2.736 200 H HA 0.283 4.839 4.556 -0.000 0.000 0.271 200 H C -2.289 172.990 175.328 -0.081 0.000 1.184 200 H CA -1.803 54.164 56.048 -0.135 0.000 1.378 200 H CB 1.479 31.157 29.762 -0.140 0.000 1.428 200 H HN 0.400 nan 8.280 nan 0.000 0.500 201 P HA -0.106 nan 4.420 nan 0.000 0.216 201 P C 1.563 178.699 177.300 -0.273 0.000 1.153 201 P CA 1.692 64.662 63.100 -0.217 0.000 0.848 201 P CB 0.190 31.790 31.700 -0.166 0.000 0.787 202 A N 0.385 122.937 122.820 -0.448 0.000 1.954 202 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 202 A C 2.151 179.636 177.584 -0.165 0.000 1.199 202 A CA 2.904 54.741 52.037 -0.332 0.000 0.657 202 A CB -1.681 17.080 19.000 -0.399 0.000 0.823 202 A HN 0.406 nan 8.150 nan 0.000 0.463 203 S N -2.659 112.964 115.700 -0.129 0.000 2.568 203 S HA 0.362 4.832 4.470 -0.000 0.000 0.232 203 S C 0.497 175.126 174.600 0.048 0.000 0.975 203 S CA 0.756 59.011 58.200 0.092 0.000 0.949 203 S CB -0.188 63.191 63.200 0.299 0.000 0.829 203 S HN 0.929 nan 8.310 nan 0.000 0.479 204 S N 0.694 116.385 115.700 -0.015 0.000 3.682 204 S HA -0.125 4.344 4.470 -0.000 0.000 0.354 204 S C -0.019 174.585 174.600 0.007 0.000 1.034 204 S CA 1.016 59.208 58.200 -0.013 0.000 1.084 204 S CB -2.191 61.006 63.200 -0.006 0.000 0.903 204 S HN 0.784 nan 8.310 nan 0.000 0.470 205 T N 1.617 116.185 114.554 0.023 0.000 2.861 205 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 205 T C -0.134 174.568 174.700 0.004 0.000 1.003 205 T CA -0.461 61.653 62.100 0.024 0.000 0.977 205 T CB 2.078 70.979 68.868 0.055 0.000 0.996 205 T HN 0.120 nan 8.240 nan 0.000 0.448 206 T N 2.146 116.689 114.554 -0.019 0.000 2.881 206 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 206 T C -0.746 173.923 174.700 -0.052 0.000 1.000 206 T CA -0.556 61.519 62.100 -0.042 0.000 0.978 206 T CB 1.368 70.208 68.868 -0.047 0.000 0.997 206 T HN 0.362 nan 8.240 nan 0.000 0.443 207 V N 3.699 123.567 119.914 -0.077 0.000 2.407 207 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 207 V C -0.713 175.321 176.094 -0.099 0.000 1.018 207 V CA -1.011 61.241 62.300 -0.079 0.000 0.842 207 V CB 1.678 33.447 31.823 -0.089 0.000 0.996 207 V HN 0.837 nan 8.190 nan 0.000 0.426 208 D N 4.846 125.200 120.400 -0.076 0.000 2.232 208 D HA 0.401 5.041 4.640 -0.000 0.000 0.242 208 D C -0.295 175.972 176.300 -0.056 0.000 1.093 208 D CA -0.456 53.495 54.000 -0.082 0.000 0.845 208 D CB 1.893 42.660 40.800 -0.055 0.000 1.124 208 D HN 0.274 nan 8.370 nan 0.000 0.467 209 K N 1.808 122.166 120.400 -0.070 0.000 2.323 209 K HA 0.265 4.585 4.320 -0.000 0.000 0.259 209 K C -0.116 176.495 176.600 0.019 0.000 0.947 209 K CA -0.710 55.568 56.287 -0.016 0.000 0.819 209 K CB 2.815 35.306 32.500 -0.014 0.000 1.109 209 K HN 0.310 nan 8.250 nan 0.000 0.429 210 K N 4.159 124.600 120.400 0.068 0.000 2.227 210 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 210 K C -0.325 176.386 176.600 0.184 0.000 1.041 210 K CA -0.599 55.763 56.287 0.126 0.000 0.905 210 K CB 0.657 33.225 32.500 0.113 0.000 1.068 210 K HN 0.347 nan 8.250 nan 0.000 0.470 211 L N 3.951 125.336 121.223 0.270 0.000 2.349 211 L HA 0.268 4.608 4.340 -0.000 0.000 0.275 211 L C -0.038 177.136 176.870 0.508 0.000 1.115 211 L CA 0.214 55.251 54.840 0.329 0.000 0.820 211 L CB 1.200 43.386 42.059 0.212 0.000 1.135 211 L HN 0.801 nan 8.230 nan 0.000 0.445 212 E N 4.200 124.663 120.200 0.438 0.000 2.246 212 E HA 0.399 4.749 4.350 -0.000 0.000 0.266 212 E C -2.269 174.555 176.600 0.372 0.000 0.880 212 E CA -1.798 54.804 56.400 0.337 0.000 0.762 212 E CB 2.025 31.830 29.700 0.175 0.000 1.180 212 E HN 0.328 nan 8.360 nan 0.000 0.416 213 P HA 0.004 nan 4.420 nan 0.000 0.267 213 P C -0.199 177.165 177.300 0.106 0.000 1.201 213 P CA 0.157 63.317 63.100 0.100 0.000 0.775 213 P CB 0.527 32.058 31.700 -0.282 0.000 0.854 584 S N 0.000 115.675 115.700 -0.042 0.000 2.498 584 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 584 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 584 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 584 S HN 0.000 nan 8.310 nan 0.000 0.517