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 2i3w_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDCKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.024 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.516 32.500 0.026 0.000 1.064 5 T N 2.664 117.234 114.554 0.027 0.000 2.727 5 T HA 0.216 4.566 4.350 0.000 0.000 0.295 5 T C 0.134 174.851 174.700 0.028 0.000 0.915 5 T CA -0.061 62.072 62.100 0.054 0.000 1.066 5 T CB 1.136 70.028 68.868 0.041 0.000 0.891 5 T HN -0.135 nan 8.240 nan 0.000 0.516 6 V N 5.370 125.300 119.914 0.026 0.000 2.521 6 V HA 0.109 4.229 4.120 0.000 0.000 0.286 6 V C 0.492 176.621 176.094 0.058 0.000 1.034 6 V CA -0.401 61.854 62.300 -0.075 0.000 1.045 6 V CB 0.934 32.504 31.823 -0.422 0.000 0.974 6 V HN 0.613 nan 8.190 nan 0.000 0.480 7 V N 6.428 126.351 119.914 0.015 0.000 2.406 7 V HA 0.260 4.380 4.120 0.000 0.000 0.272 7 V C 0.111 176.231 176.094 0.044 0.000 1.043 7 V CA -0.438 61.891 62.300 0.050 0.000 0.915 7 V CB 1.526 33.361 31.823 0.019 0.000 0.988 7 V HN 0.600 nan 8.190 nan 0.000 0.466 8 V N 4.441 124.414 119.914 0.097 0.000 2.364 8 V HA 0.278 4.398 4.120 0.000 0.000 0.272 8 V C 0.573 176.673 176.094 0.011 0.000 1.036 8 V CA -0.134 62.201 62.300 0.058 0.000 0.880 8 V CB 1.553 33.438 31.823 0.102 0.000 0.991 8 V HN 0.946 nan 8.190 nan 0.000 0.460 9 T N 4.163 118.700 114.554 -0.029 0.000 2.817 9 T HA 0.548 4.898 4.350 0.000 0.000 0.293 9 T C -0.141 174.505 174.700 -0.090 0.000 0.964 9 T CA 0.161 62.226 62.100 -0.058 0.000 1.085 9 T CB 1.064 69.895 68.868 -0.062 0.000 0.921 9 T HN 0.909 nan 8.240 nan 0.000 0.502 10 T N 3.759 118.233 114.554 -0.133 0.000 2.681 10 T HA 0.691 5.041 4.350 0.000 0.000 0.296 10 T C -1.693 172.867 174.700 -0.233 0.000 1.157 10 T CA -0.707 61.288 62.100 -0.176 0.000 1.025 10 T CB 1.190 69.953 68.868 -0.175 0.000 1.441 10 T HN 0.703 nan 8.240 nan 0.000 0.504 11 I N 1.180 121.590 120.570 -0.267 0.000 2.865 11 I HA 0.529 4.699 4.170 0.000 0.000 0.302 11 I C -1.225 174.756 176.117 -0.226 0.000 1.140 11 I CA -1.380 59.748 61.300 -0.287 0.000 1.021 11 I CB 1.850 39.580 38.000 -0.451 0.000 1.233 11 I HN 0.585 nan 8.210 nan 0.000 0.427 12 L N 5.401 126.517 121.223 -0.178 0.000 2.433 12 L HA 0.323 4.663 4.340 0.000 0.000 0.284 12 L C -0.704 176.139 176.870 -0.046 0.000 1.120 12 L CA 0.284 55.056 54.840 -0.114 0.000 0.879 12 L CB -0.059 41.951 42.059 -0.081 0.000 1.232 12 L HN 0.473 nan 8.230 nan 0.000 0.454 13 E N 2.172 122.362 120.200 -0.018 0.000 2.334 13 E HA 0.251 4.601 4.350 0.000 0.000 0.280 13 E C -1.113 175.505 176.600 0.031 0.000 0.899 13 E CA -0.355 56.088 56.400 0.072 0.000 0.813 13 E CB 1.448 31.242 29.700 0.157 0.000 1.318 13 E HN 0.389 nan 8.360 nan 0.000 0.399 14 S N 5.935 121.602 115.700 -0.054 0.000 2.549 14 S HA 0.269 4.739 4.470 0.000 0.000 0.279 14 S C -1.895 172.290 174.600 -0.692 0.000 1.321 14 S CA -0.787 57.222 58.200 -0.318 0.000 1.054 14 S CB 0.891 64.004 63.200 -0.144 0.000 0.899 14 S HN 0.497 nan 8.310 nan 0.000 0.497 15 P HA 0.244 nan 4.420 nan 0.000 0.257 15 P C -0.304 176.393 177.300 -1.004 0.000 1.737 15 P CA -0.173 62.223 63.100 -1.173 0.000 1.130 15 P CB -0.058 30.755 31.700 -1.478 0.000 1.572 16 Y N -0.058 119.952 120.300 -0.482 0.000 2.243 16 Y HA 0.060 4.610 4.550 0.000 0.000 0.293 16 Y C 1.343 177.054 175.900 -0.316 0.000 1.124 16 Y CA 0.980 58.910 58.100 -0.284 0.000 1.159 16 Y CB 0.230 38.617 38.460 -0.121 0.000 1.008 16 Y HN -0.220 nan 8.280 nan 0.000 0.527 17 V N 1.372 121.198 119.914 -0.147 0.000 2.577 17 V HA 0.308 4.428 4.120 0.000 0.000 0.294 17 V C -0.719 175.289 176.094 -0.144 0.000 1.052 17 V CA -0.872 61.326 62.300 -0.171 0.000 0.891 17 V CB 1.447 33.166 31.823 -0.173 0.000 1.017 17 V HN 0.063 nan 8.190 nan 0.000 0.436 18 M N 4.550 124.077 119.600 -0.120 0.000 2.644 18 M HA 0.673 5.153 4.480 0.000 0.000 0.304 18 M C -0.776 175.570 176.300 0.077 0.000 1.215 18 M CA -0.823 54.454 55.300 -0.038 0.000 0.871 18 M CB 2.372 34.932 32.600 -0.066 0.000 1.740 18 M HN 0.317 nan 8.290 nan 0.000 0.464 19 M N 2.085 121.736 119.600 0.085 0.000 2.146 19 M HA 0.278 4.758 4.480 0.000 0.000 0.352 19 M C -0.157 176.226 176.300 0.138 0.000 1.343 19 M CA 0.037 55.398 55.300 0.103 0.000 1.115 19 M CB 0.225 32.782 32.600 -0.070 0.000 1.657 19 M HN 0.554 nan 8.290 nan 0.000 0.471 20 K N 1.784 122.266 120.400 0.138 0.000 2.469 20 K HA -0.072 4.248 4.320 0.000 0.000 0.274 20 K C 0.807 177.507 176.600 0.167 0.000 0.983 20 K CA 0.053 56.419 56.287 0.132 0.000 0.974 20 K CB 0.708 33.262 32.500 0.090 0.000 0.913 20 K HN 0.317 nan 8.250 nan 0.000 0.493 21 K N 1.753 122.226 120.400 0.120 0.000 2.520 21 K HA -0.153 4.167 4.320 0.000 0.000 0.197 21 K C 0.273 176.868 176.600 -0.009 0.000 1.043 21 K CA 1.298 57.638 56.287 0.089 0.000 0.944 21 K CB -0.377 32.160 32.500 0.063 0.000 0.770 21 K HN 0.673 nan 8.250 nan 0.000 0.480 22 N N -1.656 117.026 118.700 -0.029 0.000 2.553 22 N HA 0.029 4.769 4.740 0.000 0.000 0.298 22 N C 0.295 175.727 175.510 -0.130 0.000 1.596 22 N CA -0.309 52.671 53.050 -0.116 0.000 0.910 22 N CB 0.077 38.529 38.487 -0.058 0.000 1.336 22 N HN 0.158 nan 8.380 nan 0.000 0.497 23 H N -0.541 118.515 119.070 -0.024 0.000 2.521 23 H HA 0.084 4.640 4.556 0.000 0.000 0.286 23 H C 1.269 176.567 175.328 -0.049 0.000 1.034 23 H CA 0.693 56.709 56.048 -0.053 0.000 1.278 23 H CB 0.126 29.859 29.762 -0.048 0.000 1.386 23 H HN 0.220 nan 8.280 nan 0.000 0.567 24 E N 1.066 121.088 120.200 -0.296 0.000 2.130 24 E HA -0.174 4.176 4.350 0.000 0.000 0.196 24 E C 1.796 178.370 176.600 -0.043 0.000 0.998 24 E CA 1.729 58.059 56.400 -0.117 0.000 0.806 24 E CB -0.183 29.419 29.700 -0.164 0.000 0.738 24 E HN 0.818 nan 8.360 nan 0.000 0.459 25 M N -0.595 118.969 119.600 -0.059 0.000 2.109 25 M HA 0.179 4.659 4.480 0.000 0.000 0.187 25 M C 0.667 176.944 176.300 -0.037 0.000 1.503 25 M CA -0.355 54.921 55.300 -0.039 0.000 1.645 25 M CB -0.700 31.876 32.600 -0.040 0.000 0.970 25 M HN -0.247 nan 8.290 nan 0.000 0.772 26 L N 3.398 124.597 121.223 -0.041 0.000 4.393 26 L HA -0.179 4.161 4.340 0.000 0.000 0.539 26 L C 0.603 177.433 176.870 -0.067 0.000 1.009 26 L CA 0.189 55.001 54.840 -0.047 0.000 0.545 26 L CB -0.759 41.273 42.059 -0.043 0.000 0.724 26 L HN 0.642 nan 8.230 nan 0.000 1.058 27 E N 4.280 124.445 120.200 -0.058 0.000 2.385 27 E HA 0.408 4.758 4.350 0.000 0.000 0.254 27 E C 1.003 177.555 176.600 -0.080 0.000 1.228 27 E CA 0.131 56.493 56.400 -0.064 0.000 0.956 27 E CB 0.361 30.037 29.700 -0.041 0.000 1.116 27 E HN 0.667 nan 8.360 nan 0.000 0.507 28 G N 1.797 110.559 108.800 -0.063 0.000 2.660 28 G HA2 -0.433 3.527 3.960 0.000 0.000 0.338 28 G HA3 -0.433 3.527 3.960 0.000 0.000 0.338 28 G C 0.787 175.662 174.900 -0.041 0.000 1.336 28 G CA 0.705 45.785 45.100 -0.033 0.000 0.990 28 G HN 0.656 nan 8.290 nan 0.000 0.537 29 N N 1.522 120.229 118.700 0.013 0.000 2.520 29 N HA -0.022 4.718 4.740 0.000 0.000 0.185 29 N C 1.753 177.285 175.510 0.037 0.000 1.068 29 N CA 1.148 54.252 53.050 0.089 0.000 0.911 29 N CB -0.071 38.446 38.487 0.051 0.000 0.961 29 N HN 0.596 nan 8.380 nan 0.000 0.446 30 E N 0.454 120.630 120.200 -0.040 0.000 2.502 30 E HA 0.045 4.395 4.350 0.000 0.000 0.194 30 E C 1.355 177.898 176.600 -0.095 0.000 1.062 30 E CA 0.046 56.423 56.400 -0.039 0.000 0.867 30 E CB 0.217 29.895 29.700 -0.038 0.000 0.888 30 E HN 0.418 nan 8.360 nan 0.000 0.510 31 R N -0.434 119.914 120.500 -0.254 0.000 2.161 31 R HA 0.009 4.349 4.340 0.000 0.000 0.213 31 R C 0.278 176.334 176.300 -0.406 0.000 1.055 31 R CA 0.605 56.458 56.100 -0.411 0.000 0.996 31 R CB 0.210 30.078 30.300 -0.720 0.000 0.901 31 R HN 0.046 nan 8.270 nan 0.000 0.456 32 Y N 0.658 120.978 120.300 0.033 0.000 2.534 32 Y HA 0.326 4.876 4.550 0.000 0.000 0.329 32 Y C 0.190 176.099 175.900 0.015 0.000 1.154 32 Y CA -1.445 56.662 58.100 0.012 0.000 1.192 32 Y CB 1.058 39.514 38.460 -0.006 0.000 1.275 32 Y HN 0.005 nan 8.280 nan 0.000 0.491 33 E N -0.395 119.894 120.200 0.149 0.000 2.430 33 E HA 0.774 5.124 4.350 0.000 0.000 0.279 33 E C -0.789 175.656 176.600 -0.259 0.000 1.003 33 E CA -1.084 55.345 56.400 0.049 0.000 0.801 33 E CB 2.359 32.156 29.700 0.162 0.000 1.313 33 E HN 0.954 nan 8.360 nan 0.000 0.459 34 G N 0.039 108.472 108.800 -0.612 0.000 2.361 34 G HA2 -0.121 3.839 3.960 0.000 0.000 0.331 34 G HA3 -0.121 3.839 3.960 0.000 0.000 0.331 34 G C -0.560 173.652 174.900 -1.147 0.000 1.324 34 G CA -0.312 43.877 45.100 -1.518 0.000 0.984 34 G HN 0.641 nan 8.290 nan 0.000 0.586 35 Y N -0.043 119.370 120.300 -1.479 0.000 2.081 35 Y HA -0.159 4.391 4.550 -0.000 0.000 0.280 35 Y C 3.013 178.820 175.900 -0.155 0.000 1.163 35 Y CA 3.145 60.937 58.100 -0.513 0.000 1.135 35 Y CB -0.513 37.833 38.460 -0.190 0.000 0.970 35 Y HN 0.575 nan 8.280 nan 0.000 0.498 36 C N -0.967 118.433 119.300 0.167 0.000 2.432 36 C HA -0.085 4.375 4.460 0.000 0.000 0.280 36 C C 2.800 177.739 174.990 -0.084 0.000 1.353 36 C CA 0.870 59.932 59.018 0.073 0.000 1.766 36 C CB -1.207 26.604 27.740 0.117 0.000 1.924 36 C HN 0.519 nan 8.230 nan 0.000 0.509 37 V N 1.112 120.971 119.914 -0.091 0.000 2.307 37 V HA -0.170 3.950 4.120 0.000 0.000 0.245 37 V C 2.089 178.163 176.094 -0.033 0.000 1.045 37 V CA 2.165 64.443 62.300 -0.036 0.000 1.024 37 V CB -0.607 31.222 31.823 0.010 0.000 0.651 37 V HN 0.451 nan 8.190 nan 0.000 0.449 38 D N -0.033 120.347 120.400 -0.034 0.000 2.117 38 D HA -0.135 4.505 4.640 0.000 0.000 0.198 38 D C 1.930 178.155 176.300 -0.124 0.000 0.982 38 D CA 0.999 54.991 54.000 -0.014 0.000 0.828 38 D CB -0.337 40.511 40.800 0.080 0.000 0.967 38 D HN 0.334 nan 8.370 nan 0.000 0.464 39 L N 0.835 121.913 121.223 -0.241 0.000 2.083 39 L HA -0.055 4.285 4.340 0.000 0.000 0.209 39 L C 2.019 178.750 176.870 -0.233 0.000 1.083 39 L CA 1.469 56.136 54.840 -0.288 0.000 0.752 39 L CB -0.789 41.017 42.059 -0.421 0.000 0.899 39 L HN -0.032 nan 8.230 nan 0.000 0.433 40 A N -0.121 122.554 122.820 -0.240 0.000 1.841 40 A HA -0.169 4.151 4.320 0.000 0.000 0.216 40 A C 2.509 179.811 177.584 -0.469 0.000 1.199 40 A CA 2.384 54.197 52.037 -0.374 0.000 0.621 40 A CB -1.489 17.272 19.000 -0.399 0.000 0.835 40 A HN 0.579 nan 8.150 nan 0.000 0.445 41 A N -0.564 122.081 122.820 -0.291 0.000 1.884 41 A HA -0.277 4.043 4.320 0.000 0.000 0.219 41 A C 1.941 179.433 177.584 -0.153 0.000 1.197 41 A CA 2.135 54.103 52.037 -0.114 0.000 0.637 41 A CB -0.746 18.280 19.000 0.043 0.000 0.827 41 A HN 0.553 nan 8.150 nan 0.000 0.450 42 E N -0.241 119.896 120.200 -0.105 0.000 2.070 42 E HA -0.214 4.136 4.350 0.000 0.000 0.197 42 E C 2.046 178.659 176.600 0.022 0.000 1.004 42 E CA 1.532 57.924 56.400 -0.013 0.000 0.805 42 E CB -0.517 29.212 29.700 0.048 0.000 0.744 42 E HN 0.759 nan 8.360 nan 0.000 0.451 43 I N 0.998 121.524 120.570 -0.073 0.000 2.208 43 I HA -0.283 3.887 4.170 0.000 0.000 0.245 43 I C 2.548 178.542 176.117 -0.204 0.000 1.097 43 I CA 1.118 62.383 61.300 -0.059 0.000 1.363 43 I CB -0.387 37.578 38.000 -0.058 0.000 1.051 43 I HN 0.017 nan 8.210 nan 0.000 0.413 44 A N 0.782 123.320 122.820 -0.469 0.000 1.858 44 A HA -0.260 4.061 4.320 0.000 0.000 0.216 44 A C 2.413 179.685 177.584 -0.519 0.000 1.190 44 A CA 1.904 53.389 52.037 -0.922 0.000 0.617 44 A CB -0.577 17.992 19.000 -0.717 0.000 0.827 44 A HN 0.339 nan 8.150 nan 0.000 0.443 45 K N -1.452 118.756 120.400 -0.320 0.000 2.147 45 K HA -0.216 4.104 4.320 0.000 0.000 0.205 45 K C 1.890 178.308 176.600 -0.304 0.000 1.049 45 K CA 1.597 57.708 56.287 -0.295 0.000 0.936 45 K CB -0.245 32.057 32.500 -0.330 0.000 0.722 45 K HN 0.662 nan 8.250 nan 0.000 0.446 46 H N -0.894 118.109 119.070 -0.112 0.000 2.415 46 H HA -0.007 4.549 4.556 0.000 0.000 0.297 46 H C 2.242 177.547 175.328 -0.037 0.000 1.048 46 H CA 1.117 57.129 56.048 -0.060 0.000 1.365 46 H CB -0.130 29.605 29.762 -0.045 0.000 1.421 46 H HN 0.279 nan 8.280 nan 0.000 0.533 47 C N 0.102 119.438 119.300 0.060 0.000 2.485 47 C HA 0.276 4.736 4.460 0.000 0.000 0.278 47 C C 1.085 176.137 174.990 0.103 0.000 1.356 47 C CA 0.897 59.982 59.018 0.111 0.000 1.747 47 C CB -0.578 27.300 27.740 0.230 0.000 2.001 47 C HN 0.815 nan 8.230 nan 0.000 0.501 48 G N 1.379 110.157 108.800 -0.037 0.000 3.292 48 G HA2 0.148 4.108 3.960 0.000 0.000 0.636 48 G HA3 0.148 4.108 3.960 0.000 0.000 0.636 48 G C -0.702 174.300 174.900 0.171 0.000 1.069 48 G CA -0.001 45.101 45.100 0.004 0.000 0.890 48 G HN 1.343 nan 8.290 nan 0.000 0.427 49 F N -1.054 118.929 119.950 0.055 0.000 2.945 49 F HA 0.723 5.250 4.527 0.000 0.000 0.336 49 F C -1.176 174.693 175.800 0.114 0.000 1.122 49 F CA -1.265 56.775 58.000 0.066 0.000 0.880 49 F CB 0.224 39.261 39.000 0.062 0.000 1.477 49 F HN 0.581 nan 8.300 nan 0.000 0.454 50 K N 1.160 121.834 120.400 0.456 0.000 2.185 50 K HA 0.823 5.143 4.320 0.000 0.000 0.240 50 K C -1.602 175.320 176.600 0.536 0.000 0.983 50 K CA -0.544 55.918 56.287 0.292 0.000 0.873 50 K CB 1.287 33.831 32.500 0.073 0.000 1.118 50 K HN 0.860 nan 8.250 nan 0.000 0.441 51 Y N -1.288 119.151 120.300 0.232 0.000 2.597 51 Y HA 0.667 5.217 4.550 0.000 0.000 0.340 51 Y C -1.275 174.697 175.900 0.119 0.000 1.097 51 Y CA -1.350 56.885 58.100 0.226 0.000 1.037 51 Y CB 1.263 39.922 38.460 0.330 0.000 1.305 51 Y HN 0.383 nan 8.280 nan 0.000 0.463 52 K N 2.578 123.091 120.400 0.188 0.000 2.358 52 K HA 0.527 4.847 4.320 0.000 0.000 0.260 52 K C -1.802 174.918 176.600 0.201 0.000 0.956 52 K CA -0.707 55.645 56.287 0.108 0.000 0.834 52 K CB 0.894 33.433 32.500 0.064 0.000 1.102 52 K HN 0.884 nan 8.250 nan 0.000 0.431 53 L N 4.089 125.450 121.223 0.229 0.000 2.313 53 L HA 0.380 4.720 4.340 0.000 0.000 0.282 53 L C -0.297 176.649 176.870 0.127 0.000 1.092 53 L CA -0.154 54.805 54.840 0.199 0.000 0.831 53 L CB 1.173 43.387 42.059 0.258 0.000 1.159 53 L HN 0.663 nan 8.230 nan 0.000 0.442 54 T N 3.840 118.410 114.554 0.027 0.000 2.879 54 T HA 0.442 4.792 4.350 0.000 0.000 0.290 54 T C -0.118 174.525 174.700 -0.094 0.000 0.993 54 T CA -0.546 61.554 62.100 -0.000 0.000 0.975 54 T CB 1.851 70.729 68.868 0.017 0.000 0.981 54 T HN 0.150 nan 8.240 nan 0.000 0.439 55 I N 3.423 123.922 120.570 -0.118 0.000 2.347 55 I HA 0.106 4.276 4.170 0.000 0.000 0.294 55 I C 1.095 177.155 176.117 -0.094 0.000 1.090 55 I CA -0.730 60.473 61.300 -0.162 0.000 1.314 55 I CB 0.162 38.063 38.000 -0.164 0.000 1.423 55 I HN 0.479 nan 8.210 nan 0.000 0.503 56 V N 8.075 127.925 119.914 -0.108 0.000 2.814 56 V HA -0.141 3.979 4.120 0.000 0.000 0.298 56 V C 1.728 177.793 176.094 -0.048 0.000 1.195 56 V CA 1.277 63.531 62.300 -0.076 0.000 1.323 56 V CB 0.687 32.447 31.823 -0.105 0.000 0.842 56 V HN 1.027 nan 8.190 nan 0.000 0.494 57 G N 5.082 113.871 108.800 -0.020 0.000 2.446 57 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 57 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 57 G C 0.865 175.764 174.900 -0.002 0.000 1.168 57 G CA 0.906 46.004 45.100 -0.005 0.000 0.771 57 G HN 1.084 nan 8.290 nan 0.000 0.551 58 D N -0.179 120.224 120.400 0.005 0.000 2.336 58 D HA 0.220 4.860 4.640 0.000 0.000 0.229 58 D C 1.713 178.016 176.300 0.006 0.000 1.061 58 D CA 0.424 54.432 54.000 0.014 0.000 0.875 58 D CB -0.834 39.986 40.800 0.033 0.000 0.904 58 D HN 0.452 nan 8.370 nan 0.000 0.525 59 G N 0.270 109.056 108.800 -0.024 0.000 2.337 59 G HA2 -0.367 3.593 3.960 0.000 0.000 0.290 59 G HA3 -0.367 3.593 3.960 0.000 0.000 0.290 59 G C 0.053 174.929 174.900 -0.040 0.000 1.003 59 G CA 0.760 45.832 45.100 -0.047 0.000 0.825 59 G HN 0.508 nan 8.290 nan 0.000 0.509 60 K N -1.986 118.397 120.400 -0.030 0.000 2.221 60 K HA 0.605 4.925 4.320 0.000 0.000 0.243 60 K C 0.598 177.179 176.600 -0.032 0.000 0.968 60 K CA -1.104 55.206 56.287 0.038 0.000 0.846 60 K CB 1.132 33.688 32.500 0.094 0.000 1.141 60 K HN -0.007 nan 8.250 nan 0.000 0.434 61 Y N 0.367 120.697 120.300 0.049 0.000 2.176 61 Y HA 0.124 4.674 4.550 0.000 0.000 0.291 61 Y C 1.063 177.014 175.900 0.085 0.000 1.122 61 Y CA 1.032 59.159 58.100 0.044 0.000 1.128 61 Y CB 0.561 39.044 38.460 0.038 0.000 1.005 61 Y HN 0.763 nan 8.280 nan 0.000 0.509 62 G N -0.718 108.256 108.800 0.291 0.000 2.177 62 G HA2 0.485 4.445 3.960 0.000 0.000 0.202 62 G HA3 0.485 4.445 3.960 0.000 0.000 0.202 62 G C -1.779 173.336 174.900 0.358 0.000 1.581 62 G CA -0.433 44.853 45.100 0.309 0.000 0.983 62 G HN 0.413 nan 8.290 nan 0.000 0.689 63 A N 2.405 125.392 122.820 0.278 0.000 2.486 63 A HA 0.914 5.234 4.320 0.000 0.000 0.300 63 A C -0.221 177.215 177.584 -0.247 0.000 1.048 63 A CA -0.808 51.255 52.037 0.043 0.000 0.696 63 A CB 1.758 20.759 19.000 0.002 0.000 1.278 63 A HN 1.181 nan 8.150 nan 0.000 0.405 64 R N 2.200 122.206 120.500 -0.823 0.000 2.204 64 R HA 0.203 4.543 4.340 0.000 0.000 0.341 64 R C -0.851 175.152 176.300 -0.495 0.000 1.035 64 R CA -0.481 54.986 56.100 -1.055 0.000 0.887 64 R CB 0.492 29.635 30.300 -1.928 0.000 1.114 64 R HN 0.792 nan 8.270 nan 0.000 0.473 65 D N 4.011 124.240 120.400 -0.284 0.000 2.520 65 D HA -0.083 4.557 4.640 0.000 0.000 0.243 65 D C 0.854 177.056 176.300 -0.163 0.000 1.160 65 D CA 0.482 54.383 54.000 -0.164 0.000 0.877 65 D CB 1.275 42.020 40.800 -0.092 0.000 1.150 65 D HN 0.702 nan 8.370 nan 0.000 0.494 66 A N 4.532 127.274 122.820 -0.132 0.000 1.908 66 A HA -0.225 4.095 4.320 0.000 0.000 0.218 66 A C 1.905 179.448 177.584 -0.069 0.000 1.181 66 A CA 1.716 53.692 52.037 -0.102 0.000 0.627 66 A CB -0.257 18.701 19.000 -0.070 0.000 0.818 66 A HN 0.784 nan 8.150 nan 0.000 0.445 67 D N -1.337 119.030 120.400 -0.056 0.000 2.084 67 D HA -0.137 4.503 4.640 0.000 0.000 0.196 67 D C 1.706 177.985 176.300 -0.035 0.000 0.985 67 D CA 1.904 55.882 54.000 -0.037 0.000 0.826 67 D CB -0.076 40.706 40.800 -0.030 0.000 0.978 67 D HN 0.345 nan 8.370 nan 0.000 0.456 68 T N -0.625 113.904 114.554 -0.042 0.000 3.069 68 T HA 0.071 4.421 4.350 0.000 0.000 0.252 68 T C 0.339 175.022 174.700 -0.030 0.000 1.053 68 T CA -0.135 61.947 62.100 -0.031 0.000 0.964 68 T CB -0.180 68.673 68.868 -0.025 0.000 1.005 68 T HN 0.069 nan 8.240 nan 0.000 0.532 69 K N 1.096 121.459 120.400 -0.061 0.000 3.020 69 K HA -0.159 4.161 4.320 0.000 0.000 0.266 69 K C -0.218 176.363 176.600 -0.032 0.000 1.067 69 K CA 0.558 56.802 56.287 -0.072 0.000 0.780 69 K CB -2.333 30.162 32.500 -0.007 0.000 1.220 69 K HN 0.550 nan 8.250 nan 0.000 0.483 70 I N 0.519 121.069 120.570 -0.032 0.000 2.321 70 I HA 0.188 4.358 4.170 0.000 0.000 0.291 70 I C 0.468 176.641 176.117 0.092 0.000 0.998 70 I CA -0.821 60.545 61.300 0.109 0.000 1.227 70 I CB 0.602 38.647 38.000 0.075 0.000 1.368 70 I HN -0.022 nan 8.210 nan 0.000 0.466 71 W N 6.548 127.986 121.300 0.230 0.000 2.238 71 W HA 0.158 4.818 4.660 -0.000 0.000 0.321 71 W C 0.580 177.193 176.519 0.157 0.000 1.293 71 W CA -0.062 57.358 57.345 0.124 0.000 1.204 71 W CB 0.419 29.870 29.460 -0.014 0.000 1.167 71 W HN 0.517 nan 8.180 nan 0.000 0.553 72 N N 1.608 120.496 118.700 0.314 0.000 2.725 72 N HA 0.760 5.500 4.740 0.000 0.000 0.312 72 N C 0.632 176.260 175.510 0.197 0.000 1.295 72 N CA 0.011 53.192 53.050 0.218 0.000 0.914 72 N CB -0.168 38.399 38.487 0.133 0.000 1.177 72 N HN 0.679 nan 8.380 nan 0.000 0.601 73 G N -0.653 108.223 108.800 0.126 0.000 2.622 73 G HA2 -0.330 3.630 3.960 0.000 0.000 0.272 73 G HA3 -0.330 3.630 3.960 0.000 0.000 0.272 73 G C 0.777 175.704 174.900 0.046 0.000 1.308 73 G CA 0.691 45.837 45.100 0.077 0.000 0.919 73 G HN 0.703 nan 8.290 nan 0.000 0.565 74 M N -0.882 118.714 119.600 -0.007 0.000 2.106 74 M HA -0.168 4.312 4.480 0.000 0.000 0.259 74 M C 2.802 179.069 176.300 -0.055 0.000 1.068 74 M CA 2.250 57.524 55.300 -0.044 0.000 1.100 74 M CB -0.678 31.875 32.600 -0.077 0.000 1.351 74 M HN 0.379 nan 8.290 nan 0.000 0.404 75 V N 0.232 120.132 119.914 -0.023 0.000 2.332 75 V HA -0.222 3.898 4.120 0.000 0.000 0.248 75 V C 2.550 178.511 176.094 -0.222 0.000 1.055 75 V CA 2.204 64.412 62.300 -0.152 0.000 1.038 75 V CB -1.620 30.131 31.823 -0.120 0.000 0.651 75 V HN 0.648 nan 8.190 nan 0.000 0.450 76 G N -0.347 108.431 108.800 -0.036 0.000 2.453 76 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 76 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 76 G C 1.333 176.168 174.900 -0.109 0.000 1.201 76 G CA 0.728 45.797 45.100 -0.052 0.000 0.784 76 G HN 0.573 nan 8.290 nan 0.000 0.545 77 E N -0.333 119.864 120.200 -0.006 0.000 2.448 77 E HA -0.082 4.268 4.350 0.000 0.000 0.203 77 E C 2.032 178.588 176.600 -0.074 0.000 1.046 77 E CA 0.145 56.545 56.400 0.000 0.000 0.871 77 E CB -0.008 29.690 29.700 -0.003 0.000 0.790 77 E HN 0.282 nan 8.360 nan 0.000 0.545 78 L N -0.790 120.331 121.223 -0.170 0.000 2.362 78 L HA -0.017 4.323 4.340 0.000 0.000 0.204 78 L C 1.977 178.684 176.870 -0.273 0.000 1.060 78 L CA 0.747 55.462 54.840 -0.208 0.000 0.827 78 L CB 0.217 42.125 42.059 -0.251 0.000 1.027 78 L HN -0.084 nan 8.230 nan 0.000 0.474 79 V N -1.158 118.488 119.914 -0.447 0.000 2.809 79 V HA -0.164 3.956 4.120 0.000 0.000 0.256 79 V C 0.373 176.192 176.094 -0.457 0.000 1.080 79 V CA 0.910 62.864 62.300 -0.578 0.000 1.102 79 V CB -0.705 30.559 31.823 -0.931 0.000 0.705 79 V HN 0.327 nan 8.190 nan 0.000 0.475 80 Y N 0.275 120.549 120.300 -0.044 0.000 2.631 80 Y HA 0.579 5.129 4.550 0.000 0.000 0.361 80 Y C 1.612 177.496 175.900 -0.026 0.000 0.941 80 Y CA -1.207 56.882 58.100 -0.019 0.000 1.327 80 Y CB -0.014 38.451 38.460 0.008 0.000 1.299 80 Y HN 0.183 nan 8.280 nan 0.000 0.578 81 G N 0.852 109.686 108.800 0.056 0.000 2.393 81 G HA2 -0.384 3.576 3.960 0.000 0.000 0.304 81 G HA3 -0.384 3.576 3.960 0.000 0.000 0.304 81 G C 1.546 176.458 174.900 0.021 0.000 0.977 81 G CA 0.774 45.885 45.100 0.019 0.000 0.803 81 G HN 0.307 nan 8.290 nan 0.000 0.511 82 K N -0.329 120.092 120.400 0.033 0.000 2.444 82 K HA 0.522 4.842 4.320 0.000 0.000 0.193 82 K C 0.875 177.475 176.600 -0.001 0.000 1.024 82 K CA 0.971 57.274 56.287 0.027 0.000 1.077 82 K CB 0.218 32.749 32.500 0.052 0.000 0.833 82 K HN 0.923 nan 8.250 nan 0.000 0.517 83 A N 0.070 122.875 122.820 -0.024 0.000 2.594 83 A HA 0.312 4.632 4.320 0.000 0.000 0.296 83 A C -0.326 177.220 177.584 -0.064 0.000 1.061 83 A CA -0.665 51.349 52.037 -0.039 0.000 0.689 83 A CB 0.859 19.833 19.000 -0.044 0.000 1.280 83 A HN -0.050 nan 8.150 nan 0.000 0.406 84 D N 0.282 120.641 120.400 -0.068 0.000 2.149 84 D HA 0.126 4.767 4.640 0.000 0.000 0.206 84 D C 0.363 176.592 176.300 -0.117 0.000 0.967 84 D CA 1.594 55.534 54.000 -0.100 0.000 0.848 84 D CB 0.480 41.208 40.800 -0.120 0.000 0.998 84 D HN 0.529 nan 8.370 nan 0.000 0.474 85 I N -0.361 120.151 120.570 -0.097 0.000 2.802 85 I HA 0.440 4.610 4.170 0.000 0.000 0.298 85 I C -1.850 174.229 176.117 -0.064 0.000 1.176 85 I CA -0.885 60.361 61.300 -0.089 0.000 1.025 85 I CB 2.244 40.194 38.000 -0.084 0.000 1.243 85 I HN -0.185 nan 8.210 nan 0.000 0.424 86 A N 8.117 130.900 122.820 -0.062 0.000 2.273 86 A HA 0.726 5.046 4.320 0.000 0.000 0.315 86 A C -0.931 176.653 177.584 0.000 0.000 1.256 86 A CA -0.397 51.614 52.037 -0.044 0.000 0.851 86 A CB 0.388 19.355 19.000 -0.055 0.000 1.172 86 A HN 0.599 nan 8.150 nan 0.000 0.508 87 I N 2.793 123.352 120.570 -0.018 0.000 2.464 87 I HA 0.589 4.759 4.170 0.000 0.000 0.277 87 I C 0.259 176.363 176.117 -0.022 0.000 1.040 87 I CA 0.146 61.440 61.300 -0.010 0.000 1.153 87 I CB 1.175 39.134 38.000 -0.069 0.000 1.274 87 I HN 0.801 nan 8.210 nan 0.000 0.469 88 A N 7.736 130.577 122.820 0.035 0.000 2.511 88 A HA 0.704 5.024 4.320 0.000 0.000 0.293 88 A C -2.793 174.754 177.584 -0.061 0.000 1.098 88 A CA -0.851 51.162 52.037 -0.040 0.000 0.643 88 A CB 1.233 20.151 19.000 -0.137 0.000 1.302 88 A HN 0.326 nan 8.150 nan 0.000 0.446 89 P HA 0.297 nan 4.420 nan 0.000 0.230 89 P C -0.864 175.914 177.300 -0.871 0.000 1.791 89 P CA 0.164 62.513 63.100 -1.252 0.000 1.020 89 P CB -0.363 30.126 31.700 -2.018 0.000 1.977 90 L N 2.218 123.289 121.223 -0.254 0.000 2.260 90 L HA 0.299 4.639 4.340 0.000 0.000 0.289 90 L C 0.183 177.098 176.870 0.074 0.000 1.057 90 L CA 0.142 55.017 54.840 0.059 0.000 0.811 90 L CB 0.710 42.900 42.059 0.219 0.000 1.184 90 L HN -0.013 nan 8.230 nan 0.000 0.429 91 T N 6.447 121.050 114.554 0.082 0.000 2.888 91 T HA 0.272 4.622 4.350 0.000 0.000 0.301 91 T C 0.474 174.981 174.700 -0.322 0.000 1.001 91 T CA 0.154 62.245 62.100 -0.015 0.000 1.147 91 T CB -0.104 68.749 68.868 -0.025 0.000 0.931 91 T HN 0.390 nan 8.240 nan 0.000 0.541 92 I N 4.506 124.724 120.570 -0.587 0.000 2.396 92 I HA 0.263 4.433 4.170 0.000 0.000 0.289 92 I C 1.089 176.925 176.117 -0.468 0.000 1.056 92 I CA -0.205 60.474 61.300 -1.036 0.000 1.365 92 I CB 0.304 37.794 38.000 -0.850 0.000 1.407 92 I HN 0.714 nan 8.210 nan 0.000 0.509 93 T N 2.555 116.932 114.554 -0.295 0.000 2.865 93 T HA 0.405 4.755 4.350 0.000 0.000 0.294 93 T C 0.645 175.358 174.700 0.022 0.000 1.119 93 T CA -0.858 61.196 62.100 -0.077 0.000 1.007 93 T CB 1.760 70.632 68.868 0.007 0.000 1.225 93 T HN 0.194 nan 8.240 nan 0.000 0.515 94 L N 1.859 123.100 121.223 0.029 0.000 1.955 94 L HA -0.053 4.287 4.340 0.000 0.000 0.213 94 L C 3.241 180.170 176.870 0.098 0.000 1.072 94 L CA 2.494 57.365 54.840 0.051 0.000 0.755 94 L CB -1.321 40.756 42.059 0.029 0.000 0.888 94 L HN 0.844 nan 8.230 nan 0.000 0.432 95 V N -2.187 117.802 119.914 0.125 0.000 2.380 95 V HA -0.309 3.811 4.120 0.000 0.000 0.251 95 V C 2.525 178.778 176.094 0.266 0.000 1.063 95 V CA 1.856 64.279 62.300 0.205 0.000 1.055 95 V CB -0.868 31.098 31.823 0.237 0.000 0.657 95 V HN 0.436 nan 8.190 nan 0.000 0.455 96 R N 0.172 120.814 120.500 0.238 0.000 2.115 96 R HA 0.006 4.346 4.340 0.000 0.000 0.226 96 R C 2.302 178.644 176.300 0.069 0.000 1.100 96 R CA 1.370 57.533 56.100 0.105 0.000 0.980 96 R CB -0.326 30.134 30.300 0.267 0.000 0.875 96 R HN 0.618 nan 8.270 nan 0.000 0.445 97 E N 0.512 120.830 120.200 0.196 0.000 2.515 97 E HA -0.147 4.203 4.350 0.000 0.000 0.201 97 E C 0.845 177.462 176.600 0.028 0.000 1.071 97 E CA 0.583 57.072 56.400 0.149 0.000 0.880 97 E CB 0.189 29.997 29.700 0.180 0.000 0.828 97 E HN 0.402 nan 8.360 nan 0.000 0.540 98 E N -0.583 119.624 120.200 0.012 0.000 2.431 98 E HA -0.043 4.307 4.350 0.000 0.000 0.200 98 E C 1.437 178.002 176.600 -0.058 0.000 0.995 98 E CA 0.387 56.789 56.400 0.004 0.000 0.915 98 E CB 0.938 30.675 29.700 0.062 0.000 0.930 98 E HN 0.154 nan 8.360 nan 0.000 0.496 99 V N -1.414 118.396 119.914 -0.173 0.000 3.398 99 V HA 0.367 4.487 4.120 0.000 0.000 0.298 99 V C 0.273 176.137 176.094 -0.384 0.000 1.496 99 V CA -0.456 61.670 62.300 -0.288 0.000 1.044 99 V CB -0.346 31.202 31.823 -0.459 0.000 0.880 99 V HN 0.126 nan 8.190 nan 0.000 0.443 100 I N -3.492 116.856 120.570 -0.370 0.000 3.229 100 I HA 0.728 4.898 4.170 0.000 0.000 0.313 100 I C -2.019 173.846 176.117 -0.420 0.000 1.317 100 I CA -0.734 60.306 61.300 -0.434 0.000 0.940 100 I CB 2.235 39.876 38.000 -0.598 0.000 1.315 100 I HN -0.167 nan 8.210 nan 0.000 0.484 101 D N 1.669 121.799 120.400 -0.449 0.000 2.350 101 D HA 0.594 5.234 4.640 0.000 0.000 0.245 101 D C -1.461 174.572 176.300 -0.445 0.000 1.036 101 D CA 0.091 53.894 54.000 -0.329 0.000 0.848 101 D CB 2.453 43.156 40.800 -0.161 0.000 1.307 101 D HN 0.289 nan 8.370 nan 0.000 0.469 102 F N 0.382 120.314 119.950 -0.030 0.000 2.538 102 F HA 0.293 4.820 4.527 -0.000 0.000 0.325 102 F C 1.250 177.059 175.800 0.014 0.000 1.066 102 F CA -0.712 57.285 58.000 -0.004 0.000 0.946 102 F CB 1.606 40.600 39.000 -0.009 0.000 1.199 102 F HN 0.168 nan 8.300 nan 0.000 0.473 103 S N 1.058 116.917 115.700 0.264 0.000 2.646 103 S HA 0.459 4.929 4.470 0.000 0.000 0.273 103 S C -0.229 174.461 174.600 0.149 0.000 1.168 103 S CA -0.940 57.363 58.200 0.172 0.000 1.013 103 S CB 0.553 63.861 63.200 0.180 0.000 1.098 103 S HN 0.380 nan 8.310 nan 0.000 0.544 104 K N 2.385 122.851 120.400 0.110 0.000 2.326 104 K HA 0.330 4.650 4.320 0.000 0.000 0.275 104 K C -2.371 174.278 176.600 0.080 0.000 1.018 104 K CA -1.959 54.370 56.287 0.070 0.000 0.962 104 K CB 0.070 32.604 32.500 0.057 0.000 0.953 104 K HN 0.519 nan 8.250 nan 0.000 0.475 105 P HA -0.066 nan 4.420 nan 0.000 0.265 105 P C 0.193 177.513 177.300 0.034 0.000 1.187 105 P CA 0.239 63.294 63.100 -0.076 0.000 0.766 105 P CB 0.129 31.725 31.700 -0.173 0.000 0.820 106 F N 0.952 120.956 119.950 0.090 0.000 2.721 106 F HA 0.507 5.034 4.527 0.000 0.000 0.301 106 F C 0.569 176.449 175.800 0.133 0.000 1.096 106 F CA -0.421 57.658 58.000 0.132 0.000 1.308 106 F CB 0.191 39.312 39.000 0.202 0.000 1.086 106 F HN 0.143 nan 8.300 nan 0.000 0.587 107 M N 0.095 119.612 119.600 -0.139 0.000 2.490 107 M HA 0.468 4.948 4.480 0.000 0.000 0.286 107 M C -1.566 174.516 176.300 -0.363 0.000 1.185 107 M CA -0.279 54.945 55.300 -0.127 0.000 0.912 107 M CB 2.122 34.727 32.600 0.009 0.000 1.744 107 M HN -0.108 nan 8.290 nan 0.000 0.494 108 S N 3.905 119.418 115.700 -0.313 0.000 2.681 108 S HA 0.946 5.416 4.470 0.000 0.000 0.299 108 S C -1.210 173.128 174.600 -0.436 0.000 1.113 108 S CA -0.779 57.202 58.200 -0.365 0.000 1.013 108 S CB 1.706 64.764 63.200 -0.236 0.000 1.076 108 S HN 0.605 nan 8.310 nan 0.000 0.534 109 L N -1.241 119.714 121.223 -0.448 0.000 2.999 109 L HA 0.978 5.318 4.340 0.000 0.000 0.274 109 L C -0.640 176.029 176.870 -0.336 0.000 1.044 109 L CA -0.713 53.887 54.840 -0.401 0.000 0.943 109 L CB 0.923 42.648 42.059 -0.557 0.000 1.522 109 L HN 0.808 nan 8.230 nan 0.000 0.400 110 G N 0.064 108.697 108.800 -0.278 0.000 2.704 110 G HA2 0.634 4.594 3.960 0.000 0.000 0.293 110 G HA3 0.634 4.594 3.960 0.000 0.000 0.293 110 G C -1.210 173.521 174.900 -0.280 0.000 1.421 110 G CA -0.829 44.097 45.100 -0.290 0.000 0.870 110 G HN 0.657 nan 8.290 nan 0.000 0.492 111 I N 1.514 121.855 120.570 -0.381 0.000 2.634 111 I HA 0.346 4.516 4.170 0.000 0.000 0.284 111 I C 0.848 176.829 176.117 -0.226 0.000 1.124 111 I CA 0.250 61.347 61.300 -0.337 0.000 1.417 111 I CB 1.220 38.905 38.000 -0.525 0.000 1.396 111 I HN 0.611 nan 8.210 nan 0.000 0.571 112 S N 6.073 121.687 115.700 -0.143 0.000 2.685 112 S HA 0.718 5.188 4.470 0.000 0.000 0.282 112 S C -0.813 173.749 174.600 -0.063 0.000 1.159 112 S CA -0.968 57.181 58.200 -0.085 0.000 0.833 112 S CB 1.840 65.008 63.200 -0.053 0.000 1.151 112 S HN 0.403 nan 8.310 nan 0.000 0.485 113 I N 1.447 121.996 120.570 -0.036 0.000 2.404 113 I HA 0.440 4.610 4.170 0.000 0.000 0.293 113 I C -0.427 175.692 176.117 0.003 0.000 0.992 113 I CA -0.544 60.736 61.300 -0.033 0.000 1.149 113 I CB 1.802 39.778 38.000 -0.040 0.000 1.315 113 I HN 0.637 nan 8.210 nan 0.000 0.446 114 M N 8.493 128.112 119.600 0.031 0.000 2.227 114 M HA 0.646 5.126 4.480 0.000 0.000 0.335 114 M C -1.294 175.052 176.300 0.077 0.000 1.053 114 M CA -0.506 54.845 55.300 0.085 0.000 0.973 114 M CB 1.374 34.078 32.600 0.174 0.000 1.623 114 M HN 0.631 nan 8.290 nan 0.000 0.434 115 I N 0.848 121.455 120.570 0.061 0.000 2.934 115 I HA 0.589 4.759 4.170 0.000 0.000 0.306 115 I C -1.070 175.083 176.117 0.060 0.000 1.110 115 I CA -1.178 60.152 61.300 0.051 0.000 1.019 115 I CB 2.033 40.046 38.000 0.023 0.000 1.227 115 I HN 0.686 nan 8.210 nan 0.000 0.434 116 K N 2.825 123.263 120.400 0.063 0.000 2.326 116 K HA 0.245 4.565 4.320 0.000 0.000 0.275 116 K C -0.297 176.328 176.600 0.041 0.000 1.018 116 K CA -0.365 55.956 56.287 0.056 0.000 0.962 116 K CB 0.759 33.294 32.500 0.059 0.000 0.953 116 K HN 0.570 nan 8.250 nan 0.000 0.475 117 K N 1.385 121.807 120.400 0.036 0.000 2.485 117 K HA -0.026 4.294 4.320 0.000 0.000 0.277 117 K C 0.789 177.403 176.600 0.024 0.000 0.990 117 K CA 1.194 57.497 56.287 0.028 0.000 0.994 117 K CB 0.316 32.832 32.500 0.025 0.000 0.906 117 K HN 0.935 nan 8.250 nan 0.000 0.488 118 G N 1.832 110.643 108.800 0.020 0.000 2.176 118 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 118 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 118 G C 0.219 175.129 174.900 0.016 0.000 0.979 118 G CA 0.193 45.303 45.100 0.017 0.000 0.641 118 G HN 0.588 nan 8.290 nan 0.000 0.530 119 T N 2.415 116.980 114.554 0.018 0.000 2.901 119 T HA 0.425 4.775 4.350 0.000 0.000 0.301 119 T C -1.414 173.290 174.700 0.006 0.000 1.012 119 T CA -0.069 62.040 62.100 0.016 0.000 1.135 119 T CB 1.363 70.243 68.868 0.019 0.000 0.936 119 T HN 0.032 nan 8.240 nan 0.000 0.539 120 P HA 0.187 nan 4.420 nan 0.000 0.286 120 P C -0.693 176.599 177.300 -0.014 0.000 1.577 120 P CA 0.240 63.338 63.100 -0.004 0.000 0.805 120 P CB -0.177 31.522 31.700 -0.002 0.000 1.706 121 I N 0.357 120.916 120.570 -0.018 0.000 2.466 121 I HA 0.205 4.375 4.170 0.000 0.000 0.289 121 I C 0.920 177.022 176.117 -0.025 0.000 1.026 121 I CA -0.507 60.773 61.300 -0.033 0.000 1.078 121 I CB 2.072 40.039 38.000 -0.055 0.000 1.249 121 I HN -0.019 nan 8.210 nan 0.000 0.429 122 E N 2.974 123.159 120.200 -0.025 0.000 2.601 122 E HA 0.152 4.502 4.350 0.000 0.000 0.219 122 E C -0.166 176.425 176.600 -0.014 0.000 0.964 122 E CA 0.007 56.398 56.400 -0.015 0.000 1.050 122 E CB 1.044 30.738 29.700 -0.010 0.000 1.068 122 E HN 0.713 nan 8.360 nan 0.000 0.496 123 S N -1.592 114.093 115.700 -0.024 0.000 2.615 123 S HA 0.514 4.984 4.470 0.000 0.000 0.268 123 S C 0.537 175.124 174.600 -0.023 0.000 1.146 123 S CA -0.344 57.850 58.200 -0.010 0.000 0.818 123 S CB 1.031 64.232 63.200 0.001 0.000 1.111 123 S HN -0.042 nan 8.310 nan 0.000 0.465 124 A N 0.601 123.440 122.820 0.031 0.000 1.933 124 A HA 0.001 4.321 4.320 0.000 0.000 0.218 124 A C 1.916 179.510 177.584 0.018 0.000 1.175 124 A CA 1.911 53.984 52.037 0.059 0.000 0.628 124 A CB -1.135 18.041 19.000 0.293 0.000 0.814 124 A HN 0.949 nan 8.150 nan 0.000 0.444 125 E N -0.123 120.088 120.200 0.018 0.000 2.077 125 E HA -0.226 4.124 4.350 0.000 0.000 0.193 125 E C 1.329 177.906 176.600 -0.038 0.000 0.989 125 E CA 1.310 57.703 56.400 -0.011 0.000 0.800 125 E CB -0.094 29.595 29.700 -0.018 0.000 0.746 125 E HN 0.526 nan 8.360 nan 0.000 0.452 126 D N 0.588 120.960 120.400 -0.047 0.000 2.106 126 D HA -0.203 4.437 4.640 0.000 0.000 0.191 126 D C 2.093 178.333 176.300 -0.100 0.000 0.997 126 D CA 0.982 54.946 54.000 -0.060 0.000 0.834 126 D CB -0.392 40.376 40.800 -0.054 0.000 0.956 126 D HN 0.235 nan 8.370 nan 0.000 0.448 127 L N 0.891 122.007 121.223 -0.178 0.000 2.043 127 L HA -0.215 4.125 4.340 0.000 0.000 0.212 127 L C 2.442 179.163 176.870 -0.249 0.000 1.075 127 L CA 1.643 56.276 54.840 -0.345 0.000 0.752 127 L CB -0.586 41.028 42.059 -0.741 0.000 0.891 127 L HN 0.110 nan 8.230 nan 0.000 0.432 128 S N -1.204 114.411 115.700 -0.141 0.000 2.515 128 S HA -0.101 4.369 4.470 0.000 0.000 0.231 128 S C 1.561 176.160 174.600 -0.002 0.000 0.987 128 S CA 0.515 58.714 58.200 -0.002 0.000 0.936 128 S CB -0.144 63.090 63.200 0.057 0.000 0.766 128 S HN 0.394 nan 8.310 nan 0.000 0.528 129 K N 0.707 121.090 120.400 -0.029 0.000 2.397 129 K HA 0.190 4.510 4.320 0.000 0.000 0.202 129 K C 0.102 176.687 176.600 -0.025 0.000 1.022 129 K CA -0.075 56.200 56.287 -0.019 0.000 1.141 129 K CB 0.396 32.884 32.500 -0.019 0.000 0.857 129 K HN 0.682 nan 8.250 nan 0.000 0.514 130 Q N -1.637 118.140 119.800 -0.038 0.000 2.615 130 Q HA 0.316 4.657 4.340 0.000 0.000 0.298 130 Q C 0.277 176.238 176.000 -0.064 0.000 1.023 130 Q CA -0.833 54.947 55.803 -0.038 0.000 0.768 130 Q CB 1.174 29.892 28.738 -0.033 0.000 1.500 130 Q HN -0.033 nan 8.270 nan 0.000 0.441 131 T N -4.813 109.706 114.554 -0.059 0.000 3.092 131 T HA 0.228 4.578 4.350 0.000 0.000 0.273 131 T C 0.662 175.337 174.700 -0.042 0.000 0.898 131 T CA 0.148 62.190 62.100 -0.097 0.000 0.868 131 T CB 0.013 68.845 68.868 -0.060 0.000 1.228 131 T HN 0.397 nan 8.240 nan 0.000 0.555 132 E N 1.383 121.576 120.200 -0.013 0.000 2.204 132 E HA 0.212 4.562 4.350 0.000 0.000 0.195 132 E C 0.151 176.768 176.600 0.029 0.000 0.990 132 E CA 0.642 57.048 56.400 0.010 0.000 0.821 132 E CB -0.159 29.547 29.700 0.009 0.000 0.750 132 E HN 0.675 nan 8.360 nan 0.000 0.477 133 I N 0.665 121.253 120.570 0.031 0.000 2.355 133 I HA 0.324 4.494 4.170 0.000 0.000 0.288 133 I C -0.028 176.162 176.117 0.122 0.000 0.999 133 I CA -0.938 60.406 61.300 0.073 0.000 1.163 133 I CB 1.518 39.550 38.000 0.053 0.000 1.316 133 I HN -0.073 nan 8.210 nan 0.000 0.454 134 A N 6.789 129.705 122.820 0.160 0.000 2.287 134 A HA 0.742 5.062 4.320 0.000 0.000 0.273 134 A C -0.992 176.694 177.584 0.170 0.000 1.091 134 A CA 0.041 52.187 52.037 0.182 0.000 0.817 134 A CB 0.493 19.656 19.000 0.272 0.000 1.069 134 A HN 0.716 nan 8.150 nan 0.000 0.492 135 Y N -2.790 117.534 120.300 0.039 0.000 2.565 135 Y HA 0.690 5.240 4.550 0.000 0.000 0.330 135 Y C -0.109 175.718 175.900 -0.122 0.000 1.150 135 Y CA -0.537 57.396 58.100 -0.278 0.000 1.055 135 Y CB 0.536 38.861 38.460 -0.225 0.000 1.337 135 Y HN 1.176 nan 8.280 nan 0.000 0.457 136 G N 0.085 108.854 108.800 -0.052 0.000 2.706 136 G HA2 0.684 4.644 3.960 0.000 0.000 0.307 136 G HA3 0.684 4.644 3.960 0.000 0.000 0.307 136 G C -1.177 173.808 174.900 0.141 0.000 1.307 136 G CA -0.350 44.728 45.100 -0.036 0.000 0.790 136 G HN 1.272 nan 8.290 nan 0.000 0.503 137 T N -2.832 111.876 114.554 0.257 0.000 2.669 137 T HA 0.649 4.999 4.350 0.000 0.000 0.283 137 T C -0.927 174.073 174.700 0.499 0.000 1.019 137 T CA -0.610 61.658 62.100 0.279 0.000 1.039 137 T CB 1.310 70.335 68.868 0.260 0.000 1.374 137 T HN 1.093 nan 8.240 nan 0.000 0.523 138 L N 1.939 123.382 121.223 0.366 0.000 2.410 138 L HA 0.324 4.664 4.340 0.000 0.000 0.273 138 L C 1.399 178.455 176.870 0.311 0.000 1.152 138 L CA 0.280 55.335 54.840 0.358 0.000 0.855 138 L CB 0.170 42.369 42.059 0.233 0.000 1.129 138 L HN 0.819 nan 8.230 nan 0.000 0.463 139 D N 1.642 122.218 120.400 0.293 0.000 2.133 139 D HA -0.152 4.488 4.640 0.000 0.000 0.195 139 D C 0.476 176.832 176.300 0.093 0.000 0.997 139 D CA 1.630 55.740 54.000 0.184 0.000 0.840 139 D CB 0.470 41.368 40.800 0.162 0.000 0.947 139 D HN 0.629 nan 8.370 nan 0.000 0.452 140 S N -0.538 115.240 115.700 0.129 0.000 2.592 140 S HA 0.527 4.997 4.470 0.000 0.000 0.243 140 S C 0.237 174.923 174.600 0.144 0.000 1.160 140 S CA -0.331 57.935 58.200 0.110 0.000 1.145 140 S CB 1.228 64.496 63.200 0.113 0.000 0.909 140 S HN 0.316 nan 8.310 nan 0.000 0.487 141 G N 0.997 109.862 108.800 0.108 0.000 2.932 141 G HA2 0.471 4.431 3.960 0.000 0.000 0.283 141 G HA3 0.471 4.431 3.960 0.000 0.000 0.283 141 G C 0.805 175.731 174.900 0.042 0.000 1.336 141 G CA -0.251 44.882 45.100 0.055 0.000 1.056 141 G HN 0.296 nan 8.290 nan 0.000 0.522 142 S N -1.339 114.361 115.700 0.001 0.000 2.423 142 S HA -0.101 4.369 4.470 0.000 0.000 0.231 142 S C 2.013 176.628 174.600 0.025 0.000 1.014 142 S CA 1.973 60.181 58.200 0.013 0.000 0.965 142 S CB -0.449 62.739 63.200 -0.019 0.000 0.785 142 S HN 0.439 nan 8.310 nan 0.000 0.495 143 T N 2.333 116.898 114.554 0.017 0.000 2.746 143 T HA -0.053 4.297 4.350 0.000 0.000 0.267 143 T C 1.733 176.605 174.700 0.286 0.000 1.039 143 T CA 1.625 63.776 62.100 0.085 0.000 1.142 143 T CB -0.299 68.605 68.868 0.059 0.000 0.866 143 T HN 0.586 nan 8.240 nan 0.000 0.444 144 K N 0.859 121.403 120.400 0.239 0.000 2.009 144 K HA -0.151 4.169 4.320 0.000 0.000 0.210 144 K C 2.225 178.853 176.600 0.047 0.000 1.049 144 K CA 1.324 57.770 56.287 0.265 0.000 0.929 144 K CB -0.002 32.602 32.500 0.174 0.000 0.714 144 K HN 0.107 nan 8.250 nan 0.000 0.440 145 E N 0.143 120.331 120.200 -0.020 0.000 2.204 145 E HA -0.195 4.155 4.350 0.000 0.000 0.195 145 E C 1.709 178.220 176.600 -0.149 0.000 0.990 145 E CA 0.816 57.136 56.400 -0.133 0.000 0.821 145 E CB -0.283 29.382 29.700 -0.060 0.000 0.750 145 E HN 0.403 nan 8.360 nan 0.000 0.477 146 F N 0.353 120.183 119.950 -0.201 0.000 2.134 146 F HA -0.193 4.334 4.527 0.000 0.000 0.299 146 F C 1.902 177.470 175.800 -0.387 0.000 1.097 146 F CA 1.197 59.011 58.000 -0.309 0.000 1.264 146 F CB -0.259 38.493 39.000 -0.414 0.000 1.001 146 F HN -0.119 nan 8.300 nan 0.000 0.479 147 F N 0.616 120.451 119.950 -0.190 0.000 2.128 147 F HA -0.029 4.498 4.527 0.000 0.000 0.295 147 F C 2.746 178.138 175.800 -0.680 0.000 1.100 147 F CA 1.674 59.532 58.000 -0.237 0.000 1.260 147 F CB -0.909 38.186 39.000 0.158 0.000 1.009 147 F HN -0.156 nan 8.300 nan 0.000 0.476 148 R N 0.659 120.492 120.500 -1.112 0.000 2.117 148 R HA -0.181 4.159 4.340 0.000 0.000 0.243 148 R C 2.053 177.922 176.300 -0.718 0.000 1.143 148 R CA 1.733 56.816 56.100 -1.696 0.000 0.968 148 R CB -0.133 29.435 30.300 -1.220 0.000 0.863 148 R HN 0.236 nan 8.270 nan 0.000 0.444 149 R N -0.267 119.933 120.500 -0.500 0.000 2.189 149 R HA 0.106 4.446 4.340 0.000 0.000 0.203 149 R C 0.957 177.073 176.300 -0.307 0.000 1.012 149 R CA 0.147 56.052 56.100 -0.326 0.000 1.015 149 R CB 0.127 30.261 30.300 -0.276 0.000 0.938 149 R HN 0.002 nan 8.270 nan 0.000 0.472 150 S N 0.621 116.062 115.700 -0.432 0.000 2.561 150 S HA -0.066 4.404 4.470 0.000 0.000 0.294 150 S C 0.822 175.345 174.600 -0.129 0.000 1.294 150 S CA 0.298 58.281 58.200 -0.361 0.000 1.055 150 S CB 0.611 63.578 63.200 -0.389 0.000 0.819 150 S HN 0.028 nan 8.310 nan 0.000 0.503 151 K N 3.053 123.397 120.400 -0.094 0.000 2.370 151 K HA 0.400 4.720 4.320 0.000 0.000 0.194 151 K C 0.130 176.712 176.600 -0.029 0.000 1.070 151 K CA 0.117 56.379 56.287 -0.042 0.000 0.998 151 K CB 0.039 32.513 32.500 -0.044 0.000 0.911 151 K HN 0.676 nan 8.250 nan 0.000 0.533 152 I N 1.493 122.039 120.570 -0.039 0.000 2.821 152 I HA -0.180 3.990 4.170 0.000 0.000 0.294 152 I C 1.558 177.601 176.117 -0.124 0.000 1.210 152 I CA -0.112 61.122 61.300 -0.111 0.000 1.430 152 I CB 0.890 38.770 38.000 -0.200 0.000 1.356 152 I HN 0.149 nan 8.210 nan 0.000 0.563 153 A N 6.845 129.593 122.820 -0.120 0.000 1.881 153 A HA -0.189 4.131 4.320 0.000 0.000 0.219 153 A C 2.179 179.726 177.584 -0.062 0.000 1.215 153 A CA 2.313 54.309 52.037 -0.069 0.000 0.648 153 A CB -0.841 18.119 19.000 -0.066 0.000 0.832 153 A HN 0.651 nan 8.150 nan 0.000 0.455 154 V N -0.918 118.882 119.914 -0.190 0.000 2.255 154 V HA -0.278 3.842 4.120 0.000 0.000 0.247 154 V C 2.388 178.543 176.094 0.101 0.000 1.051 154 V CA 2.327 64.549 62.300 -0.131 0.000 1.018 154 V CB -1.160 30.484 31.823 -0.298 0.000 0.641 154 V HN 0.557 nan 8.190 nan 0.000 0.445 155 F N 0.408 120.487 119.950 0.215 0.000 2.234 155 F HA -0.088 4.439 4.527 0.000 0.000 0.299 155 F C 2.356 178.393 175.800 0.396 0.000 1.087 155 F CA 1.004 59.230 58.000 0.378 0.000 1.340 155 F CB -1.055 38.053 39.000 0.179 0.000 1.031 155 F HN 0.269 nan 8.300 nan 0.000 0.500 156 D N 0.925 121.545 120.400 0.366 0.000 2.117 156 D HA -0.208 4.432 4.640 0.000 0.000 0.198 156 D C 2.189 178.698 176.300 0.349 0.000 0.982 156 D CA 1.195 55.389 54.000 0.324 0.000 0.828 156 D CB -0.039 40.865 40.800 0.175 0.000 0.967 156 D HN 0.302 nan 8.370 nan 0.000 0.464 157 K N -0.267 120.293 120.400 0.266 0.000 2.057 157 K HA -0.105 4.215 4.320 0.000 0.000 0.207 157 K C 2.477 179.268 176.600 0.318 0.000 1.049 157 K CA 0.924 57.349 56.287 0.231 0.000 0.931 157 K CB -0.022 32.571 32.500 0.156 0.000 0.714 157 K HN 0.131 nan 8.250 nan 0.000 0.440 158 M N -0.396 119.457 119.600 0.422 0.000 2.159 158 M HA -0.185 4.295 4.480 0.000 0.000 0.263 158 M C 2.057 178.649 176.300 0.486 0.000 1.063 158 M CA 1.511 57.123 55.300 0.520 0.000 1.110 158 M CB -0.407 32.524 32.600 0.551 0.000 1.374 158 M HN 0.420 nan 8.290 nan 0.000 0.411 159 W N 1.022 122.513 121.300 0.319 0.000 2.379 159 W HA -0.179 4.481 4.660 0.000 0.000 0.307 159 W C 1.669 178.286 176.519 0.162 0.000 1.200 159 W CA 1.630 59.120 57.345 0.243 0.000 1.297 159 W CB -0.339 29.293 29.460 0.286 0.000 1.140 159 W HN 0.125 nan 8.180 nan 0.000 0.507 160 T N 0.448 115.042 114.554 0.067 0.000 2.803 160 T HA -0.309 4.041 4.350 0.000 0.000 0.269 160 T C 1.246 175.866 174.700 -0.134 0.000 1.052 160 T CA 2.009 64.053 62.100 -0.094 0.000 1.136 160 T CB -0.678 68.228 68.868 0.064 0.000 0.864 160 T HN 0.418 nan 8.240 nan 0.000 0.467 161 Y N 1.148 121.375 120.300 -0.122 0.000 2.206 161 Y HA 0.097 4.647 4.550 0.000 0.000 0.292 161 Y C 2.213 177.936 175.900 -0.295 0.000 1.123 161 Y CA 0.968 58.966 58.100 -0.170 0.000 1.142 161 Y CB -0.406 37.980 38.460 -0.124 0.000 1.006 161 Y HN 0.076 nan 8.280 nan 0.000 0.518 162 M N 1.028 120.214 119.600 -0.690 0.000 2.086 162 M HA -0.202 4.278 4.480 0.000 0.000 0.261 162 M C 2.407 178.329 176.300 -0.630 0.000 1.067 162 M CA 2.302 57.109 55.300 -0.821 0.000 1.116 162 M CB -0.525 31.859 32.600 -0.361 0.000 1.348 162 M HN 0.362 nan 8.290 nan 0.000 0.407 163 R N 0.360 120.437 120.500 -0.705 0.000 2.127 163 R HA -0.117 4.223 4.340 0.000 0.000 0.238 163 R C 1.739 177.860 176.300 -0.299 0.000 1.134 163 R CA 1.976 57.745 56.100 -0.551 0.000 0.975 163 R CB -0.672 29.044 30.300 -0.975 0.000 0.865 163 R HN 0.427 nan 8.270 nan 0.000 0.447 164 S N -0.378 115.103 115.700 -0.365 0.000 2.559 164 S HA 0.394 4.864 4.470 0.000 0.000 0.226 164 S C 0.706 175.131 174.600 -0.292 0.000 1.000 164 S CA -0.245 57.803 58.200 -0.253 0.000 0.948 164 S CB 0.545 63.626 63.200 -0.199 0.000 0.870 164 S HN 0.488 nan 8.310 nan 0.000 0.497 165 A N 1.536 124.061 122.820 -0.492 0.000 2.565 165 A HA 0.358 4.678 4.320 0.000 0.000 0.237 165 A C 0.174 177.596 177.584 -0.270 0.000 1.053 165 A CA 0.293 52.011 52.037 -0.532 0.000 0.755 165 A CB -0.019 18.433 19.000 -0.913 0.000 0.980 165 A HN 0.637 nan 8.150 nan 0.000 0.506 166 E N 2.133 122.232 120.200 -0.169 0.000 2.246 166 E HA 0.428 4.778 4.350 0.000 0.000 0.266 166 E C -2.217 174.346 176.600 -0.062 0.000 0.880 166 E CA -1.496 54.846 56.400 -0.097 0.000 0.762 166 E CB 1.509 31.168 29.700 -0.070 0.000 1.180 166 E HN 0.775 nan 8.360 nan 0.000 0.416 167 P HA 0.072 nan 4.420 nan 0.000 0.274 167 P C -0.096 177.151 177.300 -0.088 0.000 1.256 167 P CA -0.556 62.507 63.100 -0.062 0.000 0.795 167 P CB 0.839 32.509 31.700 -0.050 0.000 1.038 168 S N -0.560 115.103 115.700 -0.062 0.000 2.599 168 S HA -0.006 4.464 4.470 0.000 0.000 0.303 168 S C 1.156 175.682 174.600 -0.124 0.000 1.267 168 S CA -0.150 58.017 58.200 -0.054 0.000 1.055 168 S CB -0.242 62.996 63.200 0.063 0.000 0.790 168 S HN 0.336 nan 8.310 nan 0.000 0.500 169 V N 3.311 123.047 119.914 -0.298 0.000 3.621 169 V HA 0.433 4.553 4.120 0.000 0.000 0.285 169 V C 0.187 176.144 176.094 -0.228 0.000 1.346 169 V CA -0.234 61.921 62.300 -0.242 0.000 1.104 169 V CB -0.996 30.623 31.823 -0.339 0.000 0.913 169 V HN 0.622 nan 8.190 nan 0.000 0.432 170 F N 2.148 122.158 119.950 0.100 0.000 2.399 170 F HA 0.633 5.160 4.527 0.000 0.000 0.342 170 F C 0.437 176.311 175.800 0.123 0.000 1.106 170 F CA -0.734 57.353 58.000 0.144 0.000 1.196 170 F CB 1.340 40.406 39.000 0.111 0.000 1.163 170 F HN 0.039 nan 8.300 nan 0.000 0.547 171 V N 1.251 121.372 119.914 0.344 0.000 2.994 171 V HA 0.617 4.737 4.120 0.000 0.000 0.318 171 V C 0.720 176.936 176.094 0.203 0.000 1.085 171 V CA -1.036 61.387 62.300 0.204 0.000 0.998 171 V CB 1.971 33.877 31.823 0.139 0.000 1.063 171 V HN 0.681 nan 8.190 nan 0.000 0.447 172 R N 0.854 121.434 120.500 0.132 0.000 2.140 172 R HA 0.211 4.551 4.340 0.000 0.000 0.213 172 R C 0.904 177.289 176.300 0.142 0.000 1.059 172 R CA 1.245 57.420 56.100 0.125 0.000 1.000 172 R CB -0.265 30.084 30.300 0.082 0.000 0.910 172 R HN 1.043 nan 8.270 nan 0.000 0.455 173 T N -4.803 109.830 114.554 0.132 0.000 2.841 173 T HA 0.265 4.615 4.350 0.000 0.000 0.296 173 T C 0.896 175.693 174.700 0.163 0.000 1.166 173 T CA -0.610 61.582 62.100 0.153 0.000 1.007 173 T CB 1.889 70.819 68.868 0.103 0.000 1.253 173 T HN -0.139 nan 8.240 nan 0.000 0.511 174 T N 1.137 115.819 114.554 0.213 0.000 2.746 174 T HA -0.006 4.344 4.350 0.000 0.000 0.267 174 T C 2.358 177.119 174.700 0.100 0.000 1.039 174 T CA 1.648 63.901 62.100 0.254 0.000 1.142 174 T CB -0.817 68.221 68.868 0.285 0.000 0.866 174 T HN 0.853 nan 8.240 nan 0.000 0.444 175 A N 1.188 124.058 122.820 0.082 0.000 1.972 175 A HA -0.135 4.185 4.320 0.000 0.000 0.219 175 A C 2.189 179.756 177.584 -0.027 0.000 1.169 175 A CA 1.804 53.865 52.037 0.039 0.000 0.635 175 A CB -0.515 18.514 19.000 0.048 0.000 0.810 175 A HN 0.608 nan 8.150 nan 0.000 0.446 176 E N -0.645 119.528 120.200 -0.045 0.000 2.107 176 E HA -0.067 4.283 4.350 0.000 0.000 0.191 176 E C 2.084 178.560 176.600 -0.207 0.000 0.982 176 E CA 0.811 57.158 56.400 -0.088 0.000 0.809 176 E CB -0.348 29.325 29.700 -0.045 0.000 0.756 176 E HN 0.519 nan 8.360 nan 0.000 0.459 177 G N 0.562 109.126 108.800 -0.394 0.000 2.421 177 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 177 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 177 G C 1.643 176.198 174.900 -0.576 0.000 1.171 177 G CA 0.919 45.460 45.100 -0.930 0.000 0.775 177 G HN 0.209 nan 8.290 nan 0.000 0.543 178 V N 1.689 121.400 119.914 -0.337 0.000 2.261 178 V HA -0.152 3.968 4.120 0.000 0.000 0.246 178 V C 3.360 179.438 176.094 -0.028 0.000 1.047 178 V CA 2.111 64.375 62.300 -0.059 0.000 1.015 178 V CB -1.013 30.835 31.823 0.041 0.000 0.642 178 V HN 0.487 nan 8.190 nan 0.000 0.446 179 A N 0.076 122.865 122.820 -0.051 0.000 1.873 179 A HA -0.326 3.994 4.320 0.000 0.000 0.218 179 A C 2.391 179.949 177.584 -0.043 0.000 1.193 179 A CA 2.446 54.462 52.037 -0.034 0.000 0.629 179 A CB -0.702 18.273 19.000 -0.042 0.000 0.826 179 A HN 0.493 nan 8.150 nan 0.000 0.447 180 R N -0.649 119.792 120.500 -0.100 0.000 2.117 180 R HA -0.131 4.209 4.340 0.000 0.000 0.243 180 R C 1.894 178.202 176.300 0.013 0.000 1.143 180 R CA 1.806 57.817 56.100 -0.148 0.000 0.968 180 R CB -0.429 29.635 30.300 -0.393 0.000 0.863 180 R HN 0.330 nan 8.270 nan 0.000 0.444 181 V N 0.436 120.435 119.914 0.141 0.000 2.427 181 V HA -0.191 3.929 4.120 0.000 0.000 0.248 181 V C 2.301 178.467 176.094 0.119 0.000 1.051 181 V CA 1.866 64.302 62.300 0.226 0.000 1.048 181 V CB -0.407 31.540 31.823 0.207 0.000 0.666 181 V HN 0.365 nan 8.190 nan 0.000 0.456 182 R N -0.121 120.420 120.500 0.068 0.000 2.115 182 R HA -0.011 4.329 4.340 0.000 0.000 0.226 182 R C 1.713 178.033 176.300 0.032 0.000 1.100 182 R CA 0.707 56.834 56.100 0.046 0.000 0.980 182 R CB -0.053 30.266 30.300 0.032 0.000 0.875 182 R HN 0.274 nan 8.270 nan 0.000 0.445 183 K N -0.197 120.213 120.400 0.017 0.000 2.410 183 K HA 0.192 4.512 4.320 0.000 0.000 0.200 183 K C 0.494 177.097 176.600 0.005 0.000 1.023 183 K CA 0.274 56.563 56.287 0.003 0.000 1.149 183 K CB 1.188 33.678 32.500 -0.017 0.000 0.859 183 K HN -0.057 nan 8.250 nan 0.000 0.514 184 S N 0.555 116.273 115.700 0.031 0.000 2.568 184 S HA 0.100 4.570 4.470 0.000 0.000 0.232 184 S C -0.061 174.573 174.600 0.057 0.000 0.975 184 S CA -0.307 57.919 58.200 0.043 0.000 0.949 184 S CB 0.113 63.365 63.200 0.087 0.000 0.829 184 S HN 0.253 nan 8.310 nan 0.000 0.479 185 K N 0.986 121.414 120.400 0.047 0.000 3.077 185 K HA -0.214 4.106 4.320 0.000 0.000 0.264 185 K C 0.745 177.375 176.600 0.051 0.000 1.008 185 K CA 0.334 56.646 56.287 0.042 0.000 0.740 185 K CB -2.261 30.257 32.500 0.030 0.000 1.273 185 K HN 0.593 nan 8.250 nan 0.000 0.477 186 G N -0.079 108.761 108.800 0.067 0.000 2.143 186 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 186 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 186 G C 0.455 175.401 174.900 0.077 0.000 0.991 186 G CA 0.524 45.664 45.100 0.066 0.000 0.689 186 G HN 0.235 nan 8.290 nan 0.000 0.522 187 K N -1.004 119.459 120.400 0.105 0.000 2.414 187 K HA 0.324 4.644 4.320 0.000 0.000 0.204 187 K C -0.359 176.366 176.600 0.209 0.000 1.026 187 K CA -0.320 56.039 56.287 0.119 0.000 1.108 187 K CB 0.580 33.136 32.500 0.092 0.000 0.855 187 K HN 0.548 nan 8.250 nan 0.000 0.517 188 Y N 0.165 120.503 120.300 0.062 0.000 2.433 188 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 188 Y C -1.551 174.418 175.900 0.116 0.000 1.026 188 Y CA -1.365 56.788 58.100 0.088 0.000 1.037 188 Y CB 1.617 40.112 38.460 0.058 0.000 1.245 188 Y HN -0.013 nan 8.280 nan 0.000 0.443 189 A N 4.894 127.477 122.820 -0.395 0.000 2.350 189 A HA 0.666 4.986 4.320 0.000 0.000 0.324 189 A C -2.429 174.887 177.584 -0.446 0.000 1.118 189 A CA -0.563 51.326 52.037 -0.247 0.000 0.783 189 A CB 0.874 19.795 19.000 -0.133 0.000 1.236 189 A HN 0.682 nan 8.150 nan 0.000 0.457 190 Y N 1.956 122.091 120.300 -0.275 0.000 2.350 190 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 190 Y C -1.105 174.776 175.900 -0.032 0.000 0.961 190 Y CA -1.275 56.737 58.100 -0.146 0.000 1.100 190 Y CB 1.429 39.927 38.460 0.064 0.000 1.179 190 Y HN 0.560 nan 8.280 nan 0.000 0.454 191 L N 8.197 129.197 121.223 -0.372 0.000 2.257 191 L HA 0.601 4.941 4.340 0.000 0.000 0.290 191 L C -0.585 175.957 176.870 -0.546 0.000 1.044 191 L CA -0.462 54.194 54.840 -0.305 0.000 0.810 191 L CB 0.580 42.583 42.059 -0.092 0.000 1.193 191 L HN 0.667 nan 8.230 nan 0.000 0.425 192 L N -0.196 120.798 121.223 -0.383 0.000 2.600 192 L HA 0.623 4.963 4.340 0.000 0.000 0.257 192 L C -0.895 175.894 176.870 -0.134 0.000 1.048 192 L CA -1.107 53.550 54.840 -0.304 0.000 0.869 192 L CB 1.894 43.765 42.059 -0.314 0.000 1.482 192 L HN 0.369 nan 8.230 nan 0.000 0.408 193 E N 0.745 120.900 120.200 -0.075 0.000 2.384 193 E HA 0.064 4.415 4.350 0.000 0.000 0.266 193 E C 0.910 177.520 176.600 0.017 0.000 1.012 193 E CA 0.444 56.814 56.400 -0.050 0.000 0.901 193 E CB 1.277 30.976 29.700 -0.002 0.000 0.967 193 E HN 0.756 nan 8.360 nan 0.000 0.435 194 S N 2.080 117.762 115.700 -0.030 0.000 2.387 194 S HA -0.282 4.188 4.470 0.000 0.000 0.230 194 S C 1.952 176.616 174.600 0.107 0.000 1.035 194 S CA 1.927 60.135 58.200 0.013 0.000 1.014 194 S CB -0.937 62.234 63.200 -0.047 0.000 0.836 194 S HN 0.729 nan 8.310 nan 0.000 0.466 195 T N 1.538 116.165 114.554 0.123 0.000 2.607 195 T HA -0.135 4.215 4.350 0.000 0.000 0.267 195 T C 1.908 176.932 174.700 0.540 0.000 1.049 195 T CA 1.767 64.036 62.100 0.283 0.000 1.162 195 T CB -0.792 68.300 68.868 0.373 0.000 0.863 195 T HN 0.425 nan 8.240 nan 0.000 0.424 196 M N 1.525 121.396 119.600 0.452 0.000 2.175 196 M HA -0.014 4.466 4.480 0.000 0.000 0.264 196 M C 2.569 179.080 176.300 0.352 0.000 1.063 196 M CA 1.451 56.998 55.300 0.411 0.000 1.119 196 M CB -0.638 32.163 32.600 0.334 0.000 1.377 196 M HN 0.226 nan 8.290 nan 0.000 0.415 197 N N 0.874 119.732 118.700 0.263 0.000 2.120 197 N HA -0.169 4.571 4.740 0.000 0.000 0.188 197 N C 1.350 176.991 175.510 0.218 0.000 1.024 197 N CA 1.611 54.786 53.050 0.207 0.000 0.852 197 N CB -0.035 38.529 38.487 0.128 0.000 1.003 197 N HN 0.429 nan 8.380 nan 0.000 0.424 198 E N -1.535 118.821 120.200 0.261 0.000 2.208 198 E HA -0.167 4.183 4.350 0.000 0.000 0.193 198 E C 1.452 178.250 176.600 0.331 0.000 0.988 198 E CA 0.485 57.047 56.400 0.270 0.000 0.828 198 E CB -0.168 29.695 29.700 0.271 0.000 0.763 198 E HN 0.467 nan 8.360 nan 0.000 0.478 199 Y N 1.432 121.892 120.300 0.267 0.000 2.133 199 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 199 Y C 1.920 177.853 175.900 0.055 0.000 1.134 199 Y CA 1.386 59.537 58.100 0.085 0.000 1.133 199 Y CB -0.208 38.175 38.460 -0.129 0.000 0.987 199 Y HN -0.096 nan 8.280 nan 0.000 0.502 200 I N 0.575 121.198 120.570 0.088 0.000 2.335 200 I HA -0.302 3.868 4.170 0.000 0.000 0.251 200 I C 2.449 178.548 176.117 -0.031 0.000 1.129 200 I CA 1.950 63.243 61.300 -0.012 0.000 1.402 200 I CB -0.468 37.612 38.000 0.133 0.000 1.069 200 I HN 0.375 nan 8.210 nan 0.000 0.424 201 E N 0.677 120.898 120.200 0.036 0.000 2.268 201 E HA -0.210 4.140 4.350 0.000 0.000 0.195 201 E C 1.269 177.873 176.600 0.007 0.000 0.995 201 E CA 0.822 57.246 56.400 0.040 0.000 0.836 201 E CB 0.252 30.001 29.700 0.082 0.000 0.763 201 E HN 0.398 nan 8.360 nan 0.000 0.491 202 Q N 0.738 120.518 119.800 -0.033 0.000 2.237 202 Q HA 0.178 4.518 4.340 0.000 0.000 0.252 202 Q C -0.650 175.272 176.000 -0.129 0.000 0.877 202 Q CA 0.087 55.865 55.803 -0.041 0.000 1.011 202 Q CB 0.725 29.473 28.738 0.017 0.000 1.118 202 Q HN 0.067 nan 8.270 nan 0.000 0.458 203 R N 0.210 120.620 120.500 -0.150 0.000 2.575 203 R HA 0.403 4.743 4.340 0.000 0.000 0.293 203 R C -0.252 176.000 176.300 -0.080 0.000 0.983 203 R CA -0.845 55.156 56.100 -0.165 0.000 0.887 203 R CB 1.735 31.862 30.300 -0.288 0.000 1.184 203 R HN -0.055 nan 8.270 nan 0.000 0.445 204 K N 2.662 123.031 120.400 -0.052 0.000 2.440 204 K HA 0.035 4.355 4.320 0.000 0.000 0.270 204 K C -1.123 175.466 176.600 -0.018 0.000 0.980 204 K CA -0.668 55.605 56.287 -0.024 0.000 0.953 204 K CB 0.474 32.965 32.500 -0.014 0.000 0.925 204 K HN 0.295 nan 8.250 nan 0.000 0.497 205 P HA -0.013 nan 4.420 nan 0.000 0.244 205 P C -0.679 176.623 177.300 0.004 0.000 1.211 205 P CA 0.203 63.304 63.100 0.002 0.000 0.760 205 P CB -0.415 31.290 31.700 0.008 0.000 0.961 206 c N 1.164 119.764 118.600 -0.000 0.000 4.114 206 c HA -0.121 4.449 4.570 0.000 0.000 0.300 206 c C 1.288 175.388 174.090 0.016 0.000 1.423 206 c CA 0.928 57.260 56.329 0.006 0.000 2.034 206 c CB -3.040 39.473 42.510 0.005 0.000 1.299 206 c HN 0.517 nan 8.230 nan 0.000 0.727 207 D N -0.457 119.956 120.400 0.021 0.000 2.398 207 D HA 0.089 4.729 4.640 0.000 0.000 0.210 207 D C 0.679 177.001 176.300 0.037 0.000 1.094 207 D CA 0.862 54.878 54.000 0.027 0.000 0.839 207 D CB -0.045 40.770 40.800 0.026 0.000 0.963 207 D HN 0.682 nan 8.370 nan 0.000 0.506 208 T N -2.445 112.134 114.554 0.042 0.000 2.936 208 T HA 0.682 5.032 4.350 0.000 0.000 0.282 208 T C -0.001 174.730 174.700 0.052 0.000 1.003 208 T CA -0.835 61.299 62.100 0.057 0.000 1.005 208 T CB 2.378 71.291 68.868 0.075 0.000 1.097 208 T HN 0.050 nan 8.240 nan 0.000 0.532 209 M N 0.465 120.100 119.600 0.058 0.000 2.578 209 M HA 0.449 4.929 4.480 0.000 0.000 0.276 209 M C -1.784 174.547 176.300 0.052 0.000 1.245 209 M CA -0.843 54.487 55.300 0.050 0.000 0.871 209 M CB 2.692 35.315 32.600 0.037 0.000 1.722 209 M HN 0.824 nan 8.290 nan 0.000 0.473 210 K N 2.506 122.934 120.400 0.047 0.000 2.274 210 K HA 0.705 5.025 4.320 0.000 0.000 0.262 210 K C -1.571 175.044 176.600 0.025 0.000 0.961 210 K CA -0.596 55.715 56.287 0.040 0.000 0.833 210 K CB 1.397 33.926 32.500 0.049 0.000 1.102 210 K HN 0.531 nan 8.250 nan 0.000 0.436 211 V N 0.376 120.298 119.914 0.013 0.000 2.823 211 V HA 0.905 5.025 4.120 0.000 0.000 0.312 211 V C 0.154 176.248 176.094 0.001 0.000 1.072 211 V CA 0.053 62.356 62.300 0.006 0.000 0.937 211 V CB 0.755 32.578 31.823 -0.001 0.000 1.013 211 V HN 1.067 nan 8.190 nan 0.000 0.430 212 G N 2.021 110.822 108.800 0.002 0.000 2.828 212 G HA2 0.355 4.315 3.960 0.000 0.000 0.463 212 G HA3 0.355 4.315 3.960 0.000 0.000 0.463 212 G C 0.159 175.059 174.900 0.001 0.000 1.394 212 G CA -0.036 45.067 45.100 0.005 0.000 0.862 212 G HN 2.036 nan 8.290 nan 0.000 0.540 213 G N -0.580 108.222 108.800 0.003 0.000 2.535 213 G HA2 0.556 4.516 3.960 0.000 0.000 0.303 213 G HA3 0.556 4.516 3.960 0.000 0.000 0.303 213 G C 0.092 174.977 174.900 -0.026 0.000 1.237 213 G CA -0.254 44.840 45.100 -0.010 0.000 0.986 213 G HN 0.843 nan 8.290 nan 0.000 0.494 214 N N -0.736 117.932 118.700 -0.053 0.000 2.479 214 N HA 0.078 4.818 4.740 0.000 0.000 0.257 214 N C 1.002 176.448 175.510 -0.107 0.000 1.232 214 N CA -0.526 52.463 53.050 -0.101 0.000 0.920 214 N CB 1.511 39.920 38.487 -0.130 0.000 1.105 214 N HN 0.121 nan 8.380 nan 0.000 0.444 215 L N 0.693 121.795 121.223 -0.202 0.000 2.492 215 L HA 0.061 4.401 4.340 0.000 0.000 0.223 215 L C 0.488 177.177 176.870 -0.302 0.000 1.132 215 L CA 1.082 55.770 54.840 -0.252 0.000 0.850 215 L CB -0.736 40.982 42.059 -0.569 0.000 0.966 215 L HN 0.691 nan 8.230 nan 0.000 0.454 216 D N -3.615 116.579 120.400 -0.343 0.000 2.792 216 D HA 0.154 4.794 4.640 0.000 0.000 0.335 216 D C -1.217 174.937 176.300 -0.244 0.000 1.353 216 D CA -0.738 53.091 54.000 -0.284 0.000 0.839 216 D CB 1.225 41.736 40.800 -0.481 0.000 1.396 216 D HN -0.208 nan 8.370 nan 0.000 0.479 217 C N 0.235 119.416 119.300 -0.199 0.000 2.431 217 C HA 0.857 5.317 4.460 0.000 0.000 0.321 217 C C -1.041 173.822 174.990 -0.212 0.000 1.202 217 C CA -0.098 58.804 59.018 -0.192 0.000 1.398 217 C CB -0.419 27.240 27.740 -0.136 0.000 2.047 217 C HN 0.572 nan 8.230 nan 0.000 0.465 218 K N 2.984 123.225 120.400 -0.266 0.000 2.466 218 K HA 0.808 5.128 4.320 0.000 0.000 0.277 218 K C -0.579 175.804 176.600 -0.362 0.000 1.039 218 K CA -0.683 55.431 56.287 -0.288 0.000 0.904 218 K CB 2.179 34.497 32.500 -0.303 0.000 1.506 218 K HN 0.823 nan 8.250 nan 0.000 0.441 219 G N 0.111 108.681 108.800 -0.384 0.000 2.660 219 G HA2 0.567 4.527 3.960 0.000 0.000 0.294 219 G HA3 0.567 4.527 3.960 0.000 0.000 0.294 219 G C -1.879 172.743 174.900 -0.464 0.000 1.369 219 G CA -0.344 44.482 45.100 -0.458 0.000 0.912 219 G HN 0.218 nan 8.290 nan 0.000 0.479 220 Y N -0.334 119.612 120.300 -0.590 0.000 2.376 220 Y HA 0.740 5.290 4.550 0.000 0.000 0.325 220 Y C 0.877 176.311 175.900 -0.776 0.000 1.199 220 Y CA -0.930 56.743 58.100 -0.711 0.000 1.206 220 Y CB 2.224 40.093 38.460 -0.985 0.000 1.229 220 Y HN 0.761 nan 8.280 nan 0.000 0.480 221 G N 1.989 110.716 108.800 -0.121 0.000 2.696 221 G HA2 0.521 4.481 3.960 0.000 0.000 0.295 221 G HA3 0.521 4.481 3.960 0.000 0.000 0.295 221 G C -1.598 173.624 174.900 0.535 0.000 1.398 221 G CA -0.878 44.354 45.100 0.220 0.000 0.920 221 G HN 0.352 nan 8.290 nan 0.000 0.492 222 I N 1.322 122.197 120.570 0.509 0.000 2.556 222 I HA 0.395 4.565 4.170 0.000 0.000 0.284 222 I C 0.888 177.137 176.117 0.220 0.000 1.114 222 I CA -0.345 61.148 61.300 0.321 0.000 1.418 222 I CB 0.675 38.795 38.000 0.199 0.000 1.394 222 I HN 0.549 nan 8.210 nan 0.000 0.552 223 A N 5.801 128.671 122.820 0.083 0.000 2.337 223 A HA 0.858 5.178 4.320 0.000 0.000 0.329 223 A C 0.054 177.524 177.584 -0.191 0.000 1.146 223 A CA -0.355 51.568 52.037 -0.190 0.000 0.800 223 A CB 1.193 19.994 19.000 -0.331 0.000 1.220 223 A HN 0.806 nan 8.150 nan 0.000 0.472 224 T N -0.147 114.251 114.554 -0.260 0.000 2.894 224 T HA 0.698 5.048 4.350 0.000 0.000 0.309 224 T C -3.207 171.349 174.700 -0.240 0.000 1.208 224 T CA -1.843 60.135 62.100 -0.203 0.000 1.016 224 T CB 1.426 70.210 68.868 -0.140 0.000 1.192 224 T HN 0.298 nan 8.240 nan 0.000 0.491 225 P HA 0.156 nan 4.420 nan 0.000 0.269 225 P C -0.401 176.793 177.300 -0.176 0.000 1.205 225 P CA -0.333 62.647 63.100 -0.200 0.000 0.780 225 P CB 0.337 31.946 31.700 -0.153 0.000 0.858 226 K N 1.965 122.263 120.400 -0.171 0.000 2.472 226 K HA 0.237 4.557 4.320 0.000 0.000 0.280 226 K C 1.267 177.810 176.600 -0.095 0.000 1.028 226 K CA 1.483 57.691 56.287 -0.133 0.000 1.045 226 K CB -1.181 31.248 32.500 -0.117 0.000 0.902 226 K HN 0.694 nan 8.250 nan 0.000 0.478 227 G N 2.531 111.283 108.800 -0.080 0.000 2.187 227 G HA2 -0.330 3.630 3.960 0.000 0.000 0.261 227 G HA3 -0.330 3.630 3.960 0.000 0.000 0.261 227 G C 0.378 175.241 174.900 -0.061 0.000 1.000 227 G CA 0.641 45.705 45.100 -0.059 0.000 0.718 227 G HN 0.763 nan 8.290 nan 0.000 0.519 228 S N -1.044 114.609 115.700 -0.078 0.000 2.589 228 S HA 0.352 4.822 4.470 0.000 0.000 0.256 228 S C 1.922 176.483 174.600 -0.064 0.000 1.383 228 S CA 0.972 59.124 58.200 -0.080 0.000 0.983 228 S CB 0.992 64.130 63.200 -0.102 0.000 0.908 228 S HN 1.025 nan 8.310 nan 0.000 0.572 229 S N 0.109 115.767 115.700 -0.069 0.000 2.446 229 S HA 0.077 4.547 4.470 0.000 0.000 0.225 229 S C 1.470 176.040 174.600 -0.051 0.000 1.016 229 S CA 0.519 58.685 58.200 -0.056 0.000 0.943 229 S CB -0.430 62.734 63.200 -0.060 0.000 0.786 229 S HN 0.564 nan 8.310 nan 0.000 0.508 230 L N 1.489 122.668 121.223 -0.073 0.000 2.446 230 L HA 0.354 4.694 4.340 0.000 0.000 0.219 230 L C 2.475 179.335 176.870 -0.016 0.000 1.116 230 L CA 0.838 55.647 54.840 -0.051 0.000 0.844 230 L CB -1.169 40.824 42.059 -0.110 0.000 0.970 230 L HN 0.328 nan 8.230 nan 0.000 0.457 231 G N 0.687 109.468 108.800 -0.032 0.000 2.766 231 G HA2 -0.484 3.476 3.960 0.000 0.000 0.222 231 G HA3 -0.484 3.476 3.960 0.000 0.000 0.222 231 G C 1.534 176.439 174.900 0.009 0.000 1.225 231 G CA 1.681 46.770 45.100 -0.019 0.000 0.784 231 G HN 0.456 nan 8.290 nan 0.000 0.631 232 N N 0.708 119.413 118.700 0.009 0.000 2.166 232 N HA 0.054 4.794 4.740 0.000 0.000 0.186 232 N C 2.445 177.975 175.510 0.034 0.000 1.019 232 N CA 1.696 54.758 53.050 0.021 0.000 0.856 232 N CB -0.334 38.162 38.487 0.015 0.000 0.993 232 N HN 0.383 nan 8.380 nan 0.000 0.426 233 A N 0.225 123.070 122.820 0.043 0.000 1.845 233 A HA -0.137 4.183 4.320 0.000 0.000 0.215 233 A C 2.426 180.056 177.584 0.076 0.000 1.195 233 A CA 2.249 54.325 52.037 0.065 0.000 0.616 233 A CB -1.397 17.657 19.000 0.090 0.000 0.832 233 A HN 0.275 nan 8.150 nan 0.000 0.443 234 V N -0.459 119.506 119.914 0.085 0.000 2.324 234 V HA -0.319 3.801 4.120 0.000 0.000 0.250 234 V C 2.117 178.257 176.094 0.077 0.000 1.060 234 V CA 2.898 65.253 62.300 0.092 0.000 1.042 234 V CB -1.563 30.315 31.823 0.092 0.000 0.650 234 V HN 0.615 nan 8.190 nan 0.000 0.450 235 N N 0.882 119.623 118.700 0.068 0.000 2.104 235 N HA -0.136 4.604 4.740 0.000 0.000 0.190 235 N C 1.668 177.209 175.510 0.051 0.000 1.024 235 N CA 2.232 55.323 53.050 0.067 0.000 0.853 235 N CB -0.515 38.006 38.487 0.056 0.000 1.008 235 N HN 0.610 nan 8.380 nan 0.000 0.424 236 L N -0.426 120.822 121.223 0.042 0.000 2.083 236 L HA -0.069 4.271 4.340 0.000 0.000 0.209 236 L C 2.438 179.317 176.870 0.014 0.000 1.083 236 L CA 1.164 56.021 54.840 0.028 0.000 0.752 236 L CB -0.573 41.504 42.059 0.030 0.000 0.899 236 L HN 0.258 nan 8.230 nan 0.000 0.433 237 A N -0.288 122.547 122.820 0.025 0.000 1.873 237 A HA -0.133 4.187 4.320 0.000 0.000 0.215 237 A C 2.326 179.893 177.584 -0.028 0.000 1.186 237 A CA 1.622 53.654 52.037 -0.008 0.000 0.616 237 A CB -0.815 18.210 19.000 0.042 0.000 0.823 237 A HN 0.156 nan 8.150 nan 0.000 0.442 238 V N 0.466 120.395 119.914 0.025 0.000 2.255 238 V HA -0.304 3.816 4.120 0.000 0.000 0.247 238 V C 2.586 178.703 176.094 0.038 0.000 1.051 238 V CA 2.107 64.439 62.300 0.053 0.000 1.018 238 V CB -0.920 30.975 31.823 0.120 0.000 0.641 238 V HN 0.576 nan 8.190 nan 0.000 0.445 239 L N -0.387 120.856 121.223 0.032 0.000 2.081 239 L HA -0.264 4.076 4.340 0.000 0.000 0.212 239 L C 2.595 179.461 176.870 -0.006 0.000 1.080 239 L CA 2.091 56.943 54.840 0.020 0.000 0.754 239 L CB -0.622 41.447 42.059 0.018 0.000 0.893 239 L HN 0.358 nan 8.230 nan 0.000 0.433 240 K N 0.477 120.854 120.400 -0.038 0.000 2.062 240 K HA -0.123 4.197 4.320 0.000 0.000 0.205 240 K C 2.153 178.692 176.600 -0.102 0.000 1.051 240 K CA 0.959 57.198 56.287 -0.079 0.000 0.941 240 K CB 0.022 32.444 32.500 -0.130 0.000 0.719 240 K HN 0.203 nan 8.250 nan 0.000 0.440 241 L N 0.812 121.965 121.223 -0.117 0.000 2.093 241 L HA -0.179 4.161 4.340 0.000 0.000 0.208 241 L C 2.248 179.108 176.870 -0.015 0.000 1.085 241 L CA 1.281 56.066 54.840 -0.092 0.000 0.755 241 L CB -0.567 41.448 42.059 -0.074 0.000 0.904 241 L HN 0.353 nan 8.230 nan 0.000 0.435 242 N N 0.298 119.005 118.700 0.013 0.000 2.058 242 N HA -0.264 4.476 4.740 0.000 0.000 0.191 242 N C 1.766 177.288 175.510 0.021 0.000 1.037 242 N CA 1.498 54.572 53.050 0.041 0.000 0.848 242 N CB 0.050 38.567 38.487 0.051 0.000 1.021 242 N HN 0.173 nan 8.380 nan 0.000 0.422 243 E N 0.673 120.875 120.200 0.003 0.000 2.033 243 E HA -0.243 4.107 4.350 0.000 0.000 0.199 243 E C 1.880 178.479 176.600 -0.002 0.000 1.011 243 E CA 1.735 58.133 56.400 -0.002 0.000 0.815 243 E CB -0.361 29.331 29.700 -0.012 0.000 0.755 243 E HN 0.466 nan 8.360 nan 0.000 0.451 244 Q N -1.250 118.541 119.800 -0.016 0.000 2.308 244 Q HA -0.106 4.234 4.340 0.000 0.000 0.209 244 Q C 1.149 177.154 176.000 0.009 0.000 0.985 244 Q CA 0.959 56.756 55.803 -0.009 0.000 0.881 244 Q CB -0.118 28.604 28.738 -0.027 0.000 0.917 244 Q HN 0.588 nan 8.270 nan 0.000 0.443 245 G N 0.615 109.426 108.800 0.018 0.000 2.141 245 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 245 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 245 G C 0.455 175.383 174.900 0.047 0.000 0.982 245 G CA 0.389 45.510 45.100 0.035 0.000 0.662 245 G HN 0.414 nan 8.290 nan 0.000 0.527 246 L N -0.086 121.158 121.223 0.036 0.000 2.217 246 L HA 0.267 4.607 4.340 0.000 0.000 0.211 246 L C 2.703 179.610 176.870 0.062 0.000 1.107 246 L CA 1.381 56.245 54.840 0.040 0.000 0.783 246 L CB -0.154 41.918 42.059 0.021 0.000 0.919 246 L HN 0.403 nan 8.230 nan 0.000 0.442 247 L N -0.581 120.694 121.223 0.087 0.000 2.141 247 L HA -0.185 4.155 4.340 0.000 0.000 0.209 247 L C 2.021 179.031 176.870 0.232 0.000 1.094 247 L CA 0.868 55.808 54.840 0.167 0.000 0.763 247 L CB -0.637 41.554 42.059 0.220 0.000 0.908 247 L HN 0.269 nan 8.230 nan 0.000 0.437 248 D N 0.232 120.731 120.400 0.164 0.000 2.117 248 D HA -0.142 4.498 4.640 0.000 0.000 0.198 248 D C 2.205 178.616 176.300 0.184 0.000 0.982 248 D CA 1.043 55.141 54.000 0.164 0.000 0.828 248 D CB 0.006 40.873 40.800 0.111 0.000 0.967 248 D HN 0.182 nan 8.370 nan 0.000 0.464 249 K N -0.011 120.473 120.400 0.141 0.000 2.057 249 K HA -0.109 4.211 4.320 0.000 0.000 0.207 249 K C 1.990 178.684 176.600 0.157 0.000 1.049 249 K CA 0.525 56.886 56.287 0.124 0.000 0.931 249 K CB -0.170 32.375 32.500 0.075 0.000 0.714 249 K HN 0.067 nan 8.250 nan 0.000 0.440 250 L N 1.426 122.760 121.223 0.185 0.000 2.131 250 L HA -0.171 4.169 4.340 0.000 0.000 0.210 250 L C 2.279 179.481 176.870 0.553 0.000 1.092 250 L CA 1.612 56.612 54.840 0.267 0.000 0.759 250 L CB -0.453 41.620 42.059 0.023 0.000 0.903 250 L HN 0.025 nan 8.230 nan 0.000 0.435 251 K N -0.435 120.278 120.400 0.522 0.000 2.057 251 K HA -0.104 4.216 4.320 0.000 0.000 0.206 251 K C 1.925 178.735 176.600 0.349 0.000 1.050 251 K CA 1.107 57.667 56.287 0.456 0.000 0.935 251 K CB -0.077 32.532 32.500 0.183 0.000 0.715 251 K HN 0.237 nan 8.250 nan 0.000 0.439 252 N N 0.918 119.805 118.700 0.311 0.000 2.084 252 N HA -0.187 4.553 4.740 0.000 0.000 0.190 252 N C 1.520 177.139 175.510 0.182 0.000 1.030 252 N CA 1.225 54.469 53.050 0.324 0.000 0.849 252 N CB -0.238 38.402 38.487 0.254 0.000 1.012 252 N HN 0.283 nan 8.380 nan 0.000 0.423 253 K N -0.009 120.440 120.400 0.081 0.000 2.009 253 K HA -0.150 4.170 4.320 0.000 0.000 0.210 253 K C 1.581 178.019 176.600 -0.269 0.000 1.049 253 K CA 1.495 57.674 56.287 -0.180 0.000 0.929 253 K CB -0.191 32.082 32.500 -0.379 0.000 0.714 253 K HN 0.219 nan 8.250 nan 0.000 0.440 254 W N -1.215 120.182 121.300 0.162 0.000 3.003 254 W HA 0.042 4.702 4.660 -0.000 0.000 0.257 254 W C 1.823 178.270 176.519 -0.120 0.000 1.308 254 W CA -0.698 56.647 57.345 -0.000 0.000 1.529 254 W CB 0.180 29.588 29.460 -0.088 0.000 1.115 254 W HN 0.237 nan 8.180 nan 0.000 0.659 255 W N -2.297 119.000 121.300 -0.005 0.000 3.330 255 W HA -0.013 4.647 4.660 0.000 0.000 0.243 255 W C 1.790 178.170 176.519 -0.232 0.000 0.954 255 W CA 0.435 57.662 57.345 -0.196 0.000 2.074 255 W CB -1.050 28.017 29.460 -0.656 0.000 1.096 255 W HN -0.188 nan 8.180 nan 0.000 0.643 256 Y N 1.314 121.836 120.300 0.371 0.000 2.184 256 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 256 Y C 1.859 177.836 175.900 0.127 0.000 1.129 256 Y CA 0.867 59.092 58.100 0.208 0.000 1.144 256 Y CB -1.334 37.220 38.460 0.157 0.000 0.995 256 Y HN -0.165 nan 8.280 nan 0.000 0.513 257 D N 0.569 121.094 120.400 0.208 0.000 2.379 257 D HA -0.060 4.580 4.640 0.000 0.000 0.243 257 D C 0.326 176.660 176.300 0.058 0.000 1.088 257 D CA 0.836 54.897 54.000 0.102 0.000 0.925 257 D CB -0.274 40.549 40.800 0.037 0.000 0.888 257 D HN 0.428 nan 8.370 nan 0.000 0.529 258 K N -0.001 120.448 120.400 0.082 0.000 2.860 258 K HA 0.228 4.548 4.320 0.000 0.000 0.204 258 K C 0.569 177.190 176.600 0.035 0.000 1.127 258 K CA -0.319 56.000 56.287 0.053 0.000 1.050 258 K CB 1.605 34.148 32.500 0.071 0.000 0.745 258 K HN -0.070 nan 8.250 nan 0.000 0.459 259 G N 0.633 109.468 108.800 0.058 0.000 2.569 259 G HA2 0.077 4.037 3.960 0.000 0.000 0.249 259 G HA3 0.077 4.037 3.960 0.000 0.000 0.249 259 G C 0.158 175.063 174.900 0.008 0.000 1.216 259 G CA -0.084 45.039 45.100 0.038 0.000 0.845 259 G HN 0.272 nan 8.290 nan 0.000 0.568 260 E N -0.913 119.281 120.200 -0.011 0.000 2.603 260 E HA 0.126 4.476 4.350 0.000 0.000 0.224 260 E C 0.104 176.703 176.600 -0.003 0.000 0.896 260 E CA -0.207 56.186 56.400 -0.012 0.000 1.224 260 E CB 0.808 30.488 29.700 -0.034 0.000 1.206 260 E HN 0.458 nan 8.360 nan 0.000 0.576 261 c N 0.000 118.602 118.600 0.004 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.336 56.329 0.011 0.000 1.963 261 c CB 0.000 42.516 42.510 0.010 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568