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 2uxa_1_C 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 NLDSKGYGIA TPKGSSLRTP VNLAVLKLSE QGVLDKLKNK DATA SEQUENCE WWYDKGEcG 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 0.000 176.625 176.600 0.042 0.000 0.988 4 K CA 0.000 56.301 56.287 0.023 0.000 0.838 4 K CB 0.000 32.503 32.500 0.004 0.000 1.064 5 T N 1.984 116.566 114.554 0.047 0.000 2.871 5 T HA 0.251 4.602 4.350 0.000 0.000 0.296 5 T C 0.690 175.421 174.700 0.051 0.000 0.998 5 T CA -0.179 61.965 62.100 0.074 0.000 1.162 5 T CB 0.539 69.436 68.868 0.048 0.000 0.947 5 T HN 0.541 nan 8.240 nan 0.000 0.536 6 V N 5.042 125.002 119.914 0.077 0.000 2.470 6 V HA 0.084 4.205 4.120 0.000 0.000 0.276 6 V C 0.532 176.655 176.094 0.048 0.000 1.040 6 V CA -0.505 61.770 62.300 -0.041 0.000 1.008 6 V CB 1.006 32.626 31.823 -0.337 0.000 0.990 6 V HN 0.702 nan 8.190 nan 0.000 0.477 7 V N 6.975 126.889 119.914 -0.001 0.000 2.405 7 V HA 0.141 4.261 4.120 0.000 0.000 0.264 7 V C 0.237 176.336 176.094 0.009 0.000 1.048 7 V CA -0.215 62.098 62.300 0.022 0.000 0.966 7 V CB 1.131 32.954 31.823 0.001 0.000 1.015 7 V HN 0.608 nan 8.190 nan 0.000 0.477 8 V N 4.610 124.559 119.914 0.058 0.000 2.406 8 V HA 0.252 4.372 4.120 0.000 0.000 0.272 8 V C 0.629 176.716 176.094 -0.011 0.000 1.043 8 V CA -0.066 62.251 62.300 0.027 0.000 0.915 8 V CB 1.511 33.384 31.823 0.085 0.000 0.988 8 V HN 0.900 nan 8.190 nan 0.000 0.466 9 T N 4.149 118.677 114.554 -0.044 0.000 2.806 9 T HA 0.554 4.904 4.350 0.000 0.000 0.290 9 T C -0.162 174.485 174.700 -0.089 0.000 0.966 9 T CA 0.106 62.167 62.100 -0.065 0.000 1.060 9 T CB 1.109 69.939 68.868 -0.064 0.000 0.927 9 T HN 0.923 nan 8.240 nan 0.000 0.485 10 T N 3.635 118.114 114.554 -0.126 0.000 2.681 10 T HA 0.710 5.060 4.350 0.000 0.000 0.296 10 T C -1.724 172.851 174.700 -0.208 0.000 1.157 10 T CA -0.661 61.343 62.100 -0.161 0.000 1.025 10 T CB 1.177 69.948 68.868 -0.162 0.000 1.441 10 T HN 0.675 nan 8.240 nan 0.000 0.504 11 I N 1.398 121.829 120.570 -0.232 0.000 2.722 11 I HA 0.530 4.700 4.170 0.000 0.000 0.295 11 I C -1.377 174.618 176.117 -0.203 0.000 1.161 11 I CA -1.160 59.984 61.300 -0.260 0.000 1.032 11 I CB 1.704 39.453 38.000 -0.418 0.000 1.244 11 I HN 0.556 nan 8.210 nan 0.000 0.421 12 L N 6.371 127.495 121.223 -0.166 0.000 2.342 12 L HA 0.381 4.722 4.340 0.000 0.000 0.285 12 L C -0.663 176.171 176.870 -0.059 0.000 1.095 12 L CA 0.293 55.066 54.840 -0.113 0.000 0.843 12 L CB 0.184 42.194 42.059 -0.083 0.000 1.201 12 L HN 0.478 nan 8.230 nan 0.000 0.445 13 E N 2.141 122.325 120.200 -0.028 0.000 2.307 13 E HA 0.312 4.662 4.350 0.000 0.000 0.280 13 E C -1.309 175.314 176.600 0.037 0.000 0.900 13 E CA -0.418 56.014 56.400 0.053 0.000 0.790 13 E CB 1.568 31.329 29.700 0.102 0.000 1.261 13 E HN 0.355 nan 8.360 nan 0.000 0.405 14 S N 5.553 121.228 115.700 -0.042 0.000 2.565 14 S HA 0.405 4.875 4.470 0.000 0.000 0.274 14 S C -2.003 172.172 174.600 -0.708 0.000 1.309 14 S CA -1.058 56.951 58.200 -0.319 0.000 1.043 14 S CB 1.158 64.260 63.200 -0.162 0.000 0.939 14 S HN 0.492 nan 8.310 nan 0.000 0.504 15 P HA 0.253 nan 4.420 nan 0.000 0.262 15 P C -0.280 176.461 177.300 -0.932 0.000 1.651 15 P CA -0.164 62.228 63.100 -1.179 0.000 1.119 15 P CB -0.123 30.661 31.700 -1.527 0.000 1.552 16 Y N -0.083 119.946 120.300 -0.453 0.000 2.153 16 Y HA 0.036 4.586 4.550 0.000 0.000 0.289 16 Y C 1.378 177.092 175.900 -0.309 0.000 1.119 16 Y CA 0.979 58.915 58.100 -0.273 0.000 1.116 16 Y CB -0.227 38.157 38.460 -0.127 0.000 1.004 16 Y HN -0.257 nan 8.280 nan 0.000 0.501 17 V N 1.377 121.232 119.914 -0.099 0.000 2.569 17 V HA 0.398 4.518 4.120 0.000 0.000 0.301 17 V C -0.676 175.342 176.094 -0.126 0.000 1.044 17 V CA -0.839 61.370 62.300 -0.153 0.000 0.874 17 V CB 1.579 33.293 31.823 -0.182 0.000 1.002 17 V HN 0.126 nan 8.190 nan 0.000 0.424 18 M N 4.393 123.942 119.600 -0.086 0.000 2.501 18 M HA 0.599 5.079 4.480 0.000 0.000 0.293 18 M C -0.756 175.591 176.300 0.079 0.000 1.192 18 M CA -0.512 54.776 55.300 -0.020 0.000 0.886 18 M CB 2.739 35.315 32.600 -0.041 0.000 1.710 18 M HN 0.432 nan 8.290 nan 0.000 0.457 19 M N 2.359 121.992 119.600 0.055 0.000 2.219 19 M HA 0.240 4.720 4.480 0.000 0.000 0.353 19 M C -0.074 176.260 176.300 0.057 0.000 1.304 19 M CA 0.096 55.386 55.300 -0.018 0.000 1.115 19 M CB 0.428 32.791 32.600 -0.395 0.000 1.664 19 M HN 0.475 nan 8.290 nan 0.000 0.459 20 K N 1.350 121.816 120.400 0.111 0.000 2.469 20 K HA -0.054 4.266 4.320 0.000 0.000 0.274 20 K C 1.181 177.923 176.600 0.235 0.000 0.983 20 K CA -0.059 56.322 56.287 0.156 0.000 0.974 20 K CB 0.586 33.159 32.500 0.121 0.000 0.913 20 K HN 0.467 nan 8.250 nan 0.000 0.493 21 K N 2.311 122.809 120.400 0.162 0.000 2.090 21 K HA -0.205 4.115 4.320 0.000 0.000 0.218 21 K C 1.197 177.834 176.600 0.063 0.000 1.055 21 K CA 2.370 58.731 56.287 0.124 0.000 0.941 21 K CB -0.630 31.914 32.500 0.074 0.000 0.722 21 K HN 0.877 nan 8.250 nan 0.000 0.458 22 N N 0.296 119.015 118.700 0.031 0.000 2.327 22 N HA -0.058 4.682 4.740 0.000 0.000 0.231 22 N C 1.234 176.684 175.510 -0.099 0.000 1.130 22 N CA 0.612 53.627 53.050 -0.059 0.000 0.845 22 N CB -0.717 37.754 38.487 -0.028 0.000 1.073 22 N HN 0.777 nan 8.380 nan 0.000 0.496 23 H N 0.214 119.266 119.070 -0.030 0.000 2.457 23 H HA 0.009 4.565 4.556 0.000 0.000 0.297 23 H C 0.312 175.599 175.328 -0.069 0.000 1.092 23 H CA 0.846 56.853 56.048 -0.068 0.000 1.309 23 H CB 0.014 29.725 29.762 -0.085 0.000 1.382 23 H HN 0.165 nan 8.280 nan 0.000 0.535 24 E N 1.148 121.120 120.200 -0.379 0.000 2.347 24 E HA -0.080 4.270 4.350 0.000 0.000 0.196 24 E C 2.306 178.850 176.600 -0.093 0.000 1.008 24 E CA 0.835 57.130 56.400 -0.175 0.000 0.852 24 E CB -0.124 29.450 29.700 -0.209 0.000 0.783 24 E HN 0.768 nan 8.360 nan 0.000 0.505 25 M N -0.784 118.759 119.600 -0.094 0.000 2.556 25 M HA 0.163 4.643 4.480 0.000 0.000 0.245 25 M C 0.230 176.504 176.300 -0.043 0.000 1.128 25 M CA 0.418 55.682 55.300 -0.059 0.000 1.069 25 M CB 0.135 32.701 32.600 -0.055 0.000 1.469 25 M HN -0.196 nan 8.290 nan 0.000 0.494 26 L N 1.161 122.359 121.223 -0.043 0.000 2.352 26 L HA 0.592 4.932 4.340 0.000 0.000 0.269 26 L C -0.185 176.652 176.870 -0.055 0.000 1.034 26 L CA -0.854 53.959 54.840 -0.044 0.000 0.806 26 L CB 1.237 43.269 42.059 -0.045 0.000 1.244 26 L HN 0.157 nan 8.230 nan 0.000 0.447 27 E N 0.131 120.297 120.200 -0.057 0.000 2.299 27 E HA 0.520 4.871 4.350 0.000 0.000 0.265 27 E C 0.167 176.726 176.600 -0.068 0.000 0.911 27 E CA -0.320 56.047 56.400 -0.055 0.000 0.789 27 E CB 2.069 31.747 29.700 -0.035 0.000 1.246 27 E HN 0.780 nan 8.360 nan 0.000 0.427 28 G N 2.570 111.337 108.800 -0.054 0.000 2.634 28 G HA2 -0.396 3.564 3.960 0.000 0.000 0.309 28 G HA3 -0.396 3.564 3.960 0.000 0.000 0.309 28 G C 0.628 175.509 174.900 -0.031 0.000 1.265 28 G CA 0.628 45.711 45.100 -0.028 0.000 0.998 28 G HN 0.610 nan 8.290 nan 0.000 0.551 29 N N 1.581 120.282 118.700 0.002 0.000 2.512 29 N HA 0.017 4.757 4.740 0.000 0.000 0.183 29 N C 1.855 177.387 175.510 0.037 0.000 1.073 29 N CA 1.231 54.332 53.050 0.085 0.000 0.911 29 N CB -0.103 38.402 38.487 0.031 0.000 0.964 29 N HN 0.554 nan 8.380 nan 0.000 0.447 30 E N 0.667 120.840 120.200 -0.045 0.000 2.358 30 E HA -0.002 4.348 4.350 0.000 0.000 0.195 30 E C 1.531 178.070 176.600 -0.102 0.000 1.010 30 E CA 0.184 56.559 56.400 -0.042 0.000 0.856 30 E CB 0.012 29.692 29.700 -0.032 0.000 0.795 30 E HN 0.414 nan 8.360 nan 0.000 0.504 31 R N -0.262 120.068 120.500 -0.284 0.000 2.193 31 R HA -0.083 4.257 4.340 0.000 0.000 0.229 31 R C 0.134 176.172 176.300 -0.436 0.000 1.110 31 R CA 0.804 56.631 56.100 -0.454 0.000 0.988 31 R CB 0.002 29.812 30.300 -0.816 0.000 0.871 31 R HN 0.078 nan 8.270 nan 0.000 0.458 32 Y N 0.267 120.584 120.300 0.029 0.000 2.485 32 Y HA 0.309 4.859 4.550 0.000 0.000 0.345 32 Y C -0.053 175.856 175.900 0.015 0.000 0.998 32 Y CA -1.806 56.294 58.100 0.001 0.000 1.059 32 Y CB 1.524 39.976 38.460 -0.012 0.000 1.234 32 Y HN 0.002 nan 8.280 nan 0.000 0.461 33 E N 0.599 120.889 120.200 0.150 0.000 2.408 33 E HA 0.873 5.223 4.350 0.000 0.000 0.275 33 E C -0.624 175.812 176.600 -0.273 0.000 0.935 33 E CA -1.166 55.277 56.400 0.072 0.000 0.775 33 E CB 2.794 32.628 29.700 0.224 0.000 1.277 33 E HN 0.869 nan 8.360 nan 0.000 0.455 34 G N 0.227 108.612 108.800 -0.690 0.000 2.369 34 G HA2 -0.103 3.857 3.960 0.000 0.000 0.293 34 G HA3 -0.103 3.857 3.960 0.000 0.000 0.293 34 G C -0.752 173.396 174.900 -1.253 0.000 1.301 34 G CA -0.294 43.900 45.100 -1.510 0.000 0.913 34 G HN 0.592 nan 8.290 nan 0.000 0.540 35 Y N -0.060 119.469 120.300 -1.285 0.000 2.145 35 Y HA -0.027 4.524 4.550 0.000 0.000 0.286 35 Y C 2.886 178.674 175.900 -0.186 0.000 1.145 35 Y CA 2.936 60.716 58.100 -0.534 0.000 1.148 35 Y CB -0.428 37.949 38.460 -0.138 0.000 0.981 35 Y HN 0.514 nan 8.280 nan 0.000 0.507 36 C N -0.860 118.519 119.300 0.131 0.000 2.468 36 C HA -0.032 4.428 4.460 0.000 0.000 0.277 36 C C 2.740 177.673 174.990 -0.095 0.000 1.400 36 C CA 0.692 59.727 59.018 0.028 0.000 1.770 36 C CB -1.101 26.678 27.740 0.064 0.000 1.905 36 C HN 0.496 nan 8.230 nan 0.000 0.519 37 V N 1.486 121.341 119.914 -0.098 0.000 2.261 37 V HA -0.219 3.902 4.120 0.000 0.000 0.246 37 V C 2.121 178.202 176.094 -0.022 0.000 1.047 37 V CA 2.260 64.540 62.300 -0.034 0.000 1.015 37 V CB -0.680 31.141 31.823 -0.003 0.000 0.642 37 V HN 0.459 nan 8.190 nan 0.000 0.446 38 D N -0.136 120.238 120.400 -0.043 0.000 2.117 38 D HA -0.124 4.516 4.640 0.000 0.000 0.198 38 D C 1.988 178.216 176.300 -0.120 0.000 0.982 38 D CA 1.040 55.028 54.000 -0.019 0.000 0.828 38 D CB -0.296 40.542 40.800 0.064 0.000 0.967 38 D HN 0.345 nan 8.370 nan 0.000 0.464 39 L N 1.124 122.202 121.223 -0.241 0.000 2.017 39 L HA -0.099 4.242 4.340 0.000 0.000 0.208 39 L C 2.170 178.907 176.870 -0.221 0.000 1.073 39 L CA 1.799 56.471 54.840 -0.280 0.000 0.745 39 L CB -0.773 41.036 42.059 -0.416 0.000 0.894 39 L HN -0.024 nan 8.230 nan 0.000 0.432 40 A N -0.405 122.283 122.820 -0.221 0.000 1.908 40 A HA -0.189 4.131 4.320 0.000 0.000 0.218 40 A C 2.472 179.805 177.584 -0.418 0.000 1.181 40 A CA 2.135 53.972 52.037 -0.334 0.000 0.627 40 A CB -1.293 17.487 19.000 -0.367 0.000 0.818 40 A HN 0.605 nan 8.150 nan 0.000 0.445 41 A N -0.523 122.188 122.820 -0.181 0.000 1.883 41 A HA -0.188 4.132 4.320 0.000 0.000 0.217 41 A C 1.993 179.525 177.584 -0.086 0.000 1.186 41 A CA 1.748 53.766 52.037 -0.032 0.000 0.624 41 A CB -0.493 18.552 19.000 0.074 0.000 0.822 41 A HN 0.522 nan 8.150 nan 0.000 0.444 42 E N -0.389 119.767 120.200 -0.073 0.000 2.051 42 E HA -0.203 4.147 4.350 0.000 0.000 0.192 42 E C 2.043 178.657 176.600 0.023 0.000 0.991 42 E CA 1.629 58.028 56.400 -0.002 0.000 0.799 42 E CB -0.479 29.217 29.700 -0.007 0.000 0.748 42 E HN 0.817 nan 8.360 nan 0.000 0.449 43 I N -0.034 120.481 120.570 -0.092 0.000 2.252 43 I HA -0.111 4.059 4.170 0.000 0.000 0.245 43 I C 2.278 178.228 176.117 -0.279 0.000 1.102 43 I CA 1.736 62.985 61.300 -0.086 0.000 1.385 43 I CB -0.250 37.725 38.000 -0.042 0.000 1.064 43 I HN -0.060 nan 8.210 nan 0.000 0.414 44 A N 1.286 123.738 122.820 -0.613 0.000 1.892 44 A HA -0.311 4.010 4.320 0.000 0.000 0.218 44 A C 2.501 179.746 177.584 -0.565 0.000 1.188 44 A CA 2.374 53.731 52.037 -1.133 0.000 0.631 44 A CB -0.952 17.514 19.000 -0.891 0.000 0.822 44 A HN 0.629 nan 8.150 nan 0.000 0.447 45 K N -1.278 118.947 120.400 -0.291 0.000 2.044 45 K HA -0.273 4.048 4.320 0.000 0.000 0.210 45 K C 1.883 178.316 176.600 -0.277 0.000 1.049 45 K CA 2.140 58.283 56.287 -0.241 0.000 0.927 45 K CB -0.333 32.036 32.500 -0.218 0.000 0.713 45 K HN 0.672 nan 8.250 nan 0.000 0.443 46 H N -1.027 117.960 119.070 -0.137 0.000 2.395 46 H HA 0.008 4.564 4.556 0.000 0.000 0.299 46 H C 1.971 177.273 175.328 -0.045 0.000 1.070 46 H CA 1.666 57.670 56.048 -0.073 0.000 1.356 46 H CB 0.094 29.826 29.762 -0.049 0.000 1.401 46 H HN 0.261 nan 8.280 nan 0.000 0.524 47 C N 0.089 119.421 119.300 0.052 0.000 2.562 47 C HA 0.282 4.742 4.460 0.000 0.000 0.266 47 C C 1.425 176.469 174.990 0.091 0.000 1.382 47 C CA 0.505 59.591 59.018 0.113 0.000 1.742 47 C CB -1.004 26.910 27.740 0.290 0.000 1.812 47 C HN 0.827 nan 8.230 nan 0.000 0.559 48 G N 2.011 110.778 108.800 -0.055 0.000 2.374 48 G HA2 -0.222 3.738 3.960 0.000 0.000 0.289 48 G HA3 -0.222 3.738 3.960 0.000 0.000 0.289 48 G C -0.410 174.538 174.900 0.080 0.000 1.004 48 G CA 0.528 45.608 45.100 -0.033 0.000 1.292 48 G HN 0.732 nan 8.290 nan 0.000 0.502 49 F N -1.534 118.452 119.950 0.060 0.000 2.631 49 F HA 0.924 5.452 4.527 0.000 0.000 0.328 49 F C -0.080 175.804 175.800 0.141 0.000 1.067 49 F CA -1.890 56.158 58.000 0.081 0.000 0.969 49 F CB 1.106 40.149 39.000 0.070 0.000 1.332 49 F HN 0.106 nan 8.300 nan 0.000 0.490 50 K N 0.704 121.336 120.400 0.386 0.000 2.138 50 K HA 0.643 4.963 4.320 0.000 0.000 0.263 50 K C -1.497 175.357 176.600 0.423 0.000 0.965 50 K CA -0.665 55.775 56.287 0.255 0.000 0.868 50 K CB 1.447 34.008 32.500 0.102 0.000 1.083 50 K HN 0.803 nan 8.250 nan 0.000 0.443 51 Y N -1.471 118.952 120.300 0.205 0.000 2.588 51 Y HA 0.753 5.304 4.550 0.000 0.000 0.343 51 Y C -0.766 175.201 175.900 0.112 0.000 1.065 51 Y CA -1.619 56.604 58.100 0.205 0.000 1.038 51 Y CB 1.583 40.246 38.460 0.340 0.000 1.297 51 Y HN 0.441 nan 8.280 nan 0.000 0.467 52 K N 2.782 123.274 120.400 0.154 0.000 2.394 52 K HA 0.504 4.824 4.320 0.000 0.000 0.260 52 K C -1.432 175.281 176.600 0.188 0.000 0.967 52 K CA -0.534 55.806 56.287 0.088 0.000 0.855 52 K CB 0.819 33.351 32.500 0.053 0.000 1.101 52 K HN 0.843 nan 8.250 nan 0.000 0.433 53 L N 4.174 125.532 121.223 0.225 0.000 2.584 53 L HA 0.127 4.468 4.340 0.000 0.000 0.272 53 L C 0.333 177.251 176.870 0.080 0.000 1.195 53 L CA 0.174 55.104 54.840 0.150 0.000 0.920 53 L CB -0.125 42.025 42.059 0.152 0.000 1.173 53 L HN 0.753 nan 8.230 nan 0.000 0.489 54 T N 1.162 115.718 114.554 0.004 0.000 2.848 54 T HA 0.560 4.910 4.350 0.000 0.000 0.285 54 T C -0.254 174.389 174.700 -0.096 0.000 0.995 54 T CA -0.942 61.150 62.100 -0.012 0.000 0.970 54 T CB 1.767 70.639 68.868 0.007 0.000 0.976 54 T HN 0.170 nan 8.240 nan 0.000 0.441 55 I N 3.577 124.078 120.570 -0.117 0.000 2.441 55 I HA 0.184 4.354 4.170 0.000 0.000 0.287 55 I C 1.111 177.174 176.117 -0.090 0.000 1.049 55 I CA -0.994 60.217 61.300 -0.148 0.000 1.381 55 I CB 1.030 38.943 38.000 -0.145 0.000 1.409 55 I HN 0.666 nan 8.210 nan 0.000 0.523 56 V N 7.528 127.379 119.914 -0.106 0.000 2.617 56 V HA 0.093 4.213 4.120 0.000 0.000 0.304 56 V C 1.547 177.609 176.094 -0.053 0.000 1.040 56 V CA 0.798 63.050 62.300 -0.079 0.000 1.149 56 V CB 0.994 32.751 31.823 -0.109 0.000 0.914 56 V HN 1.024 nan 8.190 nan 0.000 0.487 57 G N 4.911 113.696 108.800 -0.025 0.000 2.418 57 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 57 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 57 G C 0.916 175.809 174.900 -0.011 0.000 1.158 57 G CA 0.903 45.996 45.100 -0.012 0.000 0.771 57 G HN 1.003 nan 8.290 nan 0.000 0.545 58 D N -0.741 119.655 120.400 -0.007 0.000 2.339 58 D HA 0.214 4.854 4.640 0.000 0.000 0.217 58 D C 1.698 177.992 176.300 -0.011 0.000 1.050 58 D CA 0.631 54.632 54.000 0.001 0.000 0.856 58 D CB -0.547 40.265 40.800 0.021 0.000 0.922 58 D HN 0.532 nan 8.370 nan 0.000 0.518 59 G N 0.109 108.884 108.800 -0.042 0.000 2.148 59 G HA2 -0.316 3.645 3.960 0.000 0.000 0.254 59 G HA3 -0.316 3.645 3.960 0.000 0.000 0.254 59 G C 0.109 174.945 174.900 -0.106 0.000 0.981 59 G CA 0.463 45.520 45.100 -0.072 0.000 0.670 59 G HN 0.510 nan 8.290 nan 0.000 0.528 60 K N -1.571 118.773 120.400 -0.093 0.000 2.238 60 K HA 0.645 4.965 4.320 0.000 0.000 0.239 60 K C 0.729 177.236 176.600 -0.155 0.000 0.987 60 K CA -1.056 55.195 56.287 -0.061 0.000 0.857 60 K CB 1.133 33.669 32.500 0.060 0.000 1.154 60 K HN 0.013 nan 8.250 nan 0.000 0.439 61 Y N 0.493 120.821 120.300 0.046 0.000 2.130 61 Y HA 0.060 4.610 4.550 0.000 0.000 0.287 61 Y C 1.142 177.095 175.900 0.089 0.000 1.124 61 Y CA 1.197 59.324 58.100 0.045 0.000 1.118 61 Y CB 0.422 38.907 38.460 0.042 0.000 0.994 61 Y HN 0.753 nan 8.280 nan 0.000 0.497 62 G N -0.792 108.193 108.800 0.307 0.000 2.196 62 G HA2 0.468 4.429 3.960 0.000 0.000 0.215 62 G HA3 0.468 4.429 3.960 0.000 0.000 0.215 62 G C -1.810 173.332 174.900 0.403 0.000 1.640 62 G CA -0.472 44.824 45.100 0.328 0.000 0.946 62 G HN 0.431 nan 8.290 nan 0.000 0.710 63 A N 2.312 125.323 122.820 0.319 0.000 2.515 63 A HA 0.943 5.263 4.320 0.000 0.000 0.296 63 A C -0.129 177.322 177.584 -0.222 0.000 1.094 63 A CA -0.831 51.274 52.037 0.113 0.000 0.718 63 A CB 1.806 20.826 19.000 0.034 0.000 1.307 63 A HN 1.115 nan 8.150 nan 0.000 0.408 64 R N 1.646 121.694 120.500 -0.754 0.000 2.207 64 R HA 0.184 4.525 4.340 0.000 0.000 0.334 64 R C -0.842 175.201 176.300 -0.428 0.000 1.013 64 R CA -0.492 55.039 56.100 -0.947 0.000 0.858 64 R CB 0.535 29.880 30.300 -1.591 0.000 1.094 64 R HN 0.829 nan 8.270 nan 0.000 0.457 65 D N 3.821 124.065 120.400 -0.260 0.000 2.570 65 D HA -0.104 4.536 4.640 0.000 0.000 0.243 65 D C 0.625 176.835 176.300 -0.151 0.000 1.171 65 D CA 0.451 54.361 54.000 -0.149 0.000 0.879 65 D CB 1.117 41.863 40.800 -0.090 0.000 1.143 65 D HN 0.711 nan 8.370 nan 0.000 0.511 66 A N 4.418 127.170 122.820 -0.113 0.000 2.168 66 A HA -0.140 4.181 4.320 0.000 0.000 0.215 66 A C 1.557 179.104 177.584 -0.061 0.000 1.152 66 A CA 0.885 52.868 52.037 -0.090 0.000 0.716 66 A CB 0.146 19.109 19.000 -0.061 0.000 0.794 66 A HN 0.570 nan 8.150 nan 0.000 0.465 67 D N -0.430 119.940 120.400 -0.051 0.000 2.214 67 D HA -0.080 4.561 4.640 0.000 0.000 0.217 67 D C 2.291 178.571 176.300 -0.035 0.000 0.973 67 D CA 2.128 56.106 54.000 -0.035 0.000 0.880 67 D CB -0.913 39.872 40.800 -0.025 0.000 1.031 67 D HN 0.543 nan 8.370 nan 0.000 0.468 68 T N -0.929 113.601 114.554 -0.040 0.000 2.904 68 T HA -0.060 4.290 4.350 0.000 0.000 0.267 68 T C 0.917 175.595 174.700 -0.036 0.000 1.059 68 T CA 0.657 62.738 62.100 -0.032 0.000 1.137 68 T CB 0.095 68.945 68.868 -0.031 0.000 0.879 68 T HN -0.096 nan 8.240 nan 0.000 0.467 69 K N 0.443 120.796 120.400 -0.078 0.000 3.391 69 K HA -0.114 4.207 4.320 0.000 0.000 0.307 69 K C -0.172 176.379 176.600 -0.082 0.000 1.304 69 K CA 0.416 56.636 56.287 -0.113 0.000 0.904 69 K CB -2.766 29.708 32.500 -0.043 0.000 1.293 69 K HN 0.587 nan 8.250 nan 0.000 0.470 70 I N 0.700 121.246 120.570 -0.039 0.000 2.371 70 I HA 0.137 4.307 4.170 0.000 0.000 0.290 70 I C 0.676 176.834 176.117 0.068 0.000 1.028 70 I CA -0.594 60.770 61.300 0.107 0.000 1.345 70 I CB 0.370 38.400 38.000 0.050 0.000 1.407 70 I HN -0.030 nan 8.210 nan 0.000 0.501 71 W N 6.549 128.004 121.300 0.259 0.000 2.266 71 W HA 0.146 4.806 4.660 0.000 0.000 0.317 71 W C 0.599 177.241 176.519 0.204 0.000 1.310 71 W CA -0.232 57.214 57.345 0.168 0.000 1.207 71 W CB 0.404 29.894 29.460 0.051 0.000 1.199 71 W HN 0.531 nan 8.180 nan 0.000 0.544 72 N N 1.974 120.884 118.700 0.350 0.000 2.643 72 N HA 0.780 5.520 4.740 0.000 0.000 0.305 72 N C 0.551 176.196 175.510 0.225 0.000 1.283 72 N CA 0.101 53.295 53.050 0.239 0.000 0.946 72 N CB -0.031 38.540 38.487 0.140 0.000 1.149 72 N HN 0.694 nan 8.380 nan 0.000 0.600 73 G N -1.135 107.746 108.800 0.136 0.000 2.698 73 G HA2 -0.285 3.675 3.960 0.000 0.000 0.233 73 G HA3 -0.285 3.675 3.960 0.000 0.000 0.233 73 G C 0.588 175.520 174.900 0.053 0.000 1.352 73 G CA 0.306 45.456 45.100 0.083 0.000 0.879 73 G HN 0.664 nan 8.290 nan 0.000 0.567 74 M N -0.457 119.143 119.600 0.001 0.000 2.149 74 M HA -0.137 4.343 4.480 0.000 0.000 0.261 74 M C 2.784 179.057 176.300 -0.045 0.000 1.064 74 M CA 2.203 57.484 55.300 -0.033 0.000 1.102 74 M CB -0.565 32.000 32.600 -0.058 0.000 1.369 74 M HN 0.450 nan 8.290 nan 0.000 0.408 75 V N 0.136 120.037 119.914 -0.022 0.000 2.255 75 V HA -0.249 3.871 4.120 0.000 0.000 0.247 75 V C 2.561 178.540 176.094 -0.192 0.000 1.051 75 V CA 2.288 64.490 62.300 -0.164 0.000 1.018 75 V CB -1.849 29.845 31.823 -0.215 0.000 0.641 75 V HN 0.638 nan 8.190 nan 0.000 0.445 76 G N -0.733 108.088 108.800 0.035 0.000 2.440 76 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 76 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 76 G C 1.454 176.392 174.900 0.063 0.000 1.154 76 G CA 1.006 46.178 45.100 0.120 0.000 0.767 76 G HN 0.590 nan 8.290 nan 0.000 0.552 77 E N -0.398 119.831 120.200 0.049 0.000 2.085 77 E HA -0.130 4.221 4.350 0.000 0.000 0.194 77 E C 2.501 179.072 176.600 -0.049 0.000 0.994 77 E CA 0.651 57.067 56.400 0.027 0.000 0.801 77 E CB -0.143 29.560 29.700 0.004 0.000 0.743 77 E HN 0.253 nan 8.360 nan 0.000 0.453 78 L N 0.241 121.385 121.223 -0.132 0.000 1.976 78 L HA -0.170 4.170 4.340 0.000 0.000 0.209 78 L C 2.413 179.134 176.870 -0.249 0.000 1.071 78 L CA 1.271 55.996 54.840 -0.191 0.000 0.746 78 L CB -1.028 40.882 42.059 -0.248 0.000 0.890 78 L HN 0.024 nan 8.230 nan 0.000 0.432 79 V N -1.248 118.429 119.914 -0.395 0.000 2.324 79 V HA -0.352 3.769 4.120 0.000 0.000 0.250 79 V C 2.122 177.899 176.094 -0.527 0.000 1.060 79 V CA 1.926 63.888 62.300 -0.564 0.000 1.042 79 V CB -0.732 30.565 31.823 -0.876 0.000 0.650 79 V HN 0.454 nan 8.190 nan 0.000 0.450 80 Y N -0.244 120.037 120.300 -0.032 0.000 2.511 80 Y HA 0.384 4.934 4.550 0.000 0.000 0.279 80 Y C 1.901 177.787 175.900 -0.022 0.000 1.157 80 Y CA 0.401 58.495 58.100 -0.010 0.000 1.300 80 Y CB 0.146 38.614 38.460 0.014 0.000 1.052 80 Y HN 0.355 nan 8.280 nan 0.000 0.529 81 G N 0.572 109.387 108.800 0.025 0.000 2.141 81 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 81 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 81 G C 0.947 175.855 174.900 0.013 0.000 0.982 81 G CA 0.391 45.494 45.100 0.005 0.000 0.662 81 G HN 0.443 nan 8.290 nan 0.000 0.527 82 K N -0.128 120.290 120.400 0.030 0.000 2.365 82 K HA 0.496 4.816 4.320 0.000 0.000 0.197 82 K C 1.044 177.641 176.600 -0.006 0.000 1.042 82 K CA 1.061 57.361 56.287 0.022 0.000 0.987 82 K CB 0.393 32.920 32.500 0.044 0.000 0.779 82 K HN 0.878 nan 8.250 nan 0.000 0.484 83 A N 0.669 123.472 122.820 -0.029 0.000 2.549 83 A HA 0.277 4.597 4.320 0.000 0.000 0.297 83 A C -0.776 176.764 177.584 -0.075 0.000 1.061 83 A CA -0.795 51.214 52.037 -0.046 0.000 0.690 83 A CB 1.290 20.260 19.000 -0.050 0.000 1.287 83 A HN -0.062 nan 8.150 nan 0.000 0.402 84 D N 0.206 120.555 120.400 -0.085 0.000 2.289 84 D HA 0.155 4.796 4.640 0.000 0.000 0.207 84 D C 0.257 176.469 176.300 -0.147 0.000 0.966 84 D CA 1.521 55.448 54.000 -0.122 0.000 0.868 84 D CB 0.507 41.220 40.800 -0.145 0.000 0.943 84 D HN 0.519 nan 8.370 nan 0.000 0.514 85 I N -0.823 119.671 120.570 -0.127 0.000 2.800 85 I HA 0.387 4.557 4.170 0.000 0.000 0.294 85 I C -2.109 173.953 176.117 -0.092 0.000 1.538 85 I CA -0.768 60.457 61.300 -0.124 0.000 1.010 85 I CB 1.908 39.823 38.000 -0.142 0.000 1.381 85 I HN -0.203 nan 8.210 nan 0.000 0.462 86 A N 7.875 130.645 122.820 -0.083 0.000 2.291 86 A HA 0.778 5.098 4.320 0.000 0.000 0.311 86 A C -1.004 176.576 177.584 -0.007 0.000 1.224 86 A CA -0.388 51.617 52.037 -0.053 0.000 0.821 86 A CB 0.488 19.451 19.000 -0.061 0.000 1.172 86 A HN 0.536 nan 8.150 nan 0.000 0.494 87 I N 2.729 123.285 120.570 -0.023 0.000 2.460 87 I HA 0.589 4.760 4.170 0.000 0.000 0.277 87 I C 0.312 176.407 176.117 -0.037 0.000 1.057 87 I CA 0.053 61.336 61.300 -0.028 0.000 1.179 87 I CB 0.981 38.925 38.000 -0.092 0.000 1.329 87 I HN 0.716 nan 8.210 nan 0.000 0.478 88 A N 7.153 129.989 122.820 0.027 0.000 2.581 88 A HA 0.765 5.085 4.320 0.000 0.000 0.290 88 A C -2.711 174.830 177.584 -0.071 0.000 1.119 88 A CA -1.145 50.866 52.037 -0.044 0.000 0.670 88 A CB 1.288 20.239 19.000 -0.081 0.000 1.280 88 A HN 0.324 nan 8.150 nan 0.000 0.425 89 P HA 0.204 nan 4.420 nan 0.000 0.237 89 P C -0.680 176.072 177.300 -0.914 0.000 1.701 89 P CA 0.253 62.560 63.100 -1.322 0.000 0.955 89 P CB -0.564 30.107 31.700 -1.716 0.000 1.937 90 L N 1.658 122.695 121.223 -0.310 0.000 2.261 90 L HA 0.294 4.635 4.340 0.000 0.000 0.289 90 L C 0.092 177.017 176.870 0.092 0.000 1.059 90 L CA 0.095 54.968 54.840 0.053 0.000 0.816 90 L CB 0.600 42.808 42.059 0.249 0.000 1.191 90 L HN -0.078 nan 8.230 nan 0.000 0.431 91 T N 6.360 120.940 114.554 0.044 0.000 2.834 91 T HA 0.304 4.654 4.350 0.000 0.000 0.298 91 T C 0.528 174.992 174.700 -0.394 0.000 0.966 91 T CA 0.003 62.075 62.100 -0.047 0.000 1.141 91 T CB -0.094 68.736 68.868 -0.065 0.000 0.905 91 T HN 0.399 nan 8.240 nan 0.000 0.535 92 I N 4.521 124.697 120.570 -0.656 0.000 2.578 92 I HA 0.185 4.355 4.170 0.000 0.000 0.286 92 I C 1.177 177.000 176.117 -0.491 0.000 1.126 92 I CA 0.086 60.771 61.300 -1.025 0.000 1.380 92 I CB -0.212 37.302 38.000 -0.810 0.000 1.408 92 I HN 0.694 nan 8.210 nan 0.000 0.532 93 T N 2.717 117.047 114.554 -0.373 0.000 2.906 93 T HA 0.380 4.730 4.350 0.000 0.000 0.295 93 T C 0.487 175.181 174.700 -0.011 0.000 1.075 93 T CA -0.910 61.120 62.100 -0.116 0.000 1.005 93 T CB 1.801 70.658 68.868 -0.019 0.000 1.136 93 T HN 0.360 nan 8.240 nan 0.000 0.498 94 L N 2.867 124.094 121.223 0.007 0.000 1.970 94 L HA -0.052 4.289 4.340 0.000 0.000 0.212 94 L C 2.828 179.753 176.870 0.093 0.000 1.071 94 L CA 2.719 57.582 54.840 0.039 0.000 0.751 94 L CB -1.004 41.065 42.059 0.017 0.000 0.889 94 L HN 0.808 nan 8.230 nan 0.000 0.432 95 V N -2.044 117.945 119.914 0.125 0.000 2.380 95 V HA -0.316 3.805 4.120 0.000 0.000 0.251 95 V C 2.557 178.811 176.094 0.267 0.000 1.063 95 V CA 2.235 64.672 62.300 0.229 0.000 1.055 95 V CB -1.181 30.813 31.823 0.284 0.000 0.657 95 V HN 0.509 nan 8.190 nan 0.000 0.455 96 R N 0.330 120.954 120.500 0.207 0.000 2.093 96 R HA -0.044 4.297 4.340 0.000 0.000 0.224 96 R C 2.387 178.727 176.300 0.067 0.000 1.101 96 R CA 1.366 57.500 56.100 0.056 0.000 0.979 96 R CB -0.334 30.122 30.300 0.262 0.000 0.877 96 R HN 0.604 nan 8.270 nan 0.000 0.441 97 E N 1.178 121.511 120.200 0.221 0.000 2.409 97 E HA -0.152 4.198 4.350 0.000 0.000 0.198 97 E C 1.076 177.703 176.600 0.045 0.000 1.024 97 E CA 0.962 57.473 56.400 0.185 0.000 0.861 97 E CB 0.160 29.986 29.700 0.211 0.000 0.788 97 E HN 0.302 nan 8.360 nan 0.000 0.521 98 E N -1.116 119.105 120.200 0.035 0.000 2.371 98 E HA -0.053 4.297 4.350 0.000 0.000 0.194 98 E C 1.518 178.100 176.600 -0.030 0.000 1.012 98 E CA 0.913 57.327 56.400 0.023 0.000 0.860 98 E CB 0.587 30.331 29.700 0.074 0.000 0.811 98 E HN 0.344 nan 8.360 nan 0.000 0.502 99 V N -1.756 118.084 119.914 -0.123 0.000 3.539 99 V HA 0.299 4.419 4.120 0.000 0.000 0.262 99 V C 0.627 176.526 176.094 -0.324 0.000 1.381 99 V CA -0.351 61.806 62.300 -0.238 0.000 1.060 99 V CB -0.060 31.518 31.823 -0.408 0.000 0.842 99 V HN 0.096 nan 8.190 nan 0.000 0.445 100 I N -2.661 117.705 120.570 -0.340 0.000 3.174 100 I HA 0.713 4.883 4.170 0.000 0.000 0.313 100 I C -1.668 174.236 176.117 -0.354 0.000 1.155 100 I CA -0.776 60.288 61.300 -0.394 0.000 0.977 100 I CB 2.360 40.028 38.000 -0.554 0.000 1.248 100 I HN -0.169 nan 8.210 nan 0.000 0.453 101 D N 2.078 122.266 120.400 -0.353 0.000 2.163 101 D HA 0.515 5.155 4.640 0.000 0.000 0.248 101 D C -1.332 174.752 176.300 -0.361 0.000 1.035 101 D CA 0.188 54.043 54.000 -0.241 0.000 0.872 101 D CB 2.158 42.878 40.800 -0.132 0.000 1.183 101 D HN 0.287 nan 8.370 nan 0.000 0.445 102 F N 0.557 120.486 119.950 -0.034 0.000 2.480 102 F HA 0.193 4.720 4.527 0.000 0.000 0.329 102 F C 1.291 177.096 175.800 0.008 0.000 1.091 102 F CA -0.834 57.160 58.000 -0.009 0.000 0.972 102 F CB 1.488 40.481 39.000 -0.012 0.000 1.150 102 F HN 0.141 nan 8.300 nan 0.000 0.467 103 S N 2.070 117.908 115.700 0.230 0.000 2.606 103 S HA 0.277 4.747 4.470 0.000 0.000 0.257 103 S C 0.117 174.809 174.600 0.154 0.000 1.327 103 S CA -0.991 57.308 58.200 0.164 0.000 0.984 103 S CB 0.480 63.785 63.200 0.176 0.000 0.941 103 S HN 0.391 nan 8.310 nan 0.000 0.576 104 K N 1.898 122.361 120.400 0.104 0.000 2.397 104 K HA 0.250 4.570 4.320 0.000 0.000 0.265 104 K C -2.253 174.386 176.600 0.066 0.000 0.982 104 K CA -1.766 54.559 56.287 0.063 0.000 0.931 104 K CB -0.509 32.018 32.500 0.045 0.000 0.943 104 K HN 0.545 nan 8.250 nan 0.000 0.501 105 P HA -0.007 nan 4.420 nan 0.000 0.268 105 P C 0.117 177.410 177.300 -0.012 0.000 1.205 105 P CA 0.107 63.145 63.100 -0.104 0.000 0.771 105 P CB 0.189 31.777 31.700 -0.186 0.000 0.858 106 F N 0.591 120.595 119.950 0.090 0.000 2.720 106 F HA 0.538 5.065 4.527 0.000 0.000 0.301 106 F C 0.418 176.299 175.800 0.135 0.000 1.103 106 F CA -0.465 57.617 58.000 0.137 0.000 1.291 106 F CB 0.232 39.356 39.000 0.206 0.000 1.086 106 F HN 0.099 nan 8.300 nan 0.000 0.592 107 M N 0.648 120.069 119.600 -0.298 0.000 2.365 107 M HA 0.448 4.929 4.480 0.000 0.000 0.287 107 M C -1.406 174.633 176.300 -0.435 0.000 1.154 107 M CA -0.326 54.822 55.300 -0.253 0.000 0.941 107 M CB 2.151 34.646 32.600 -0.176 0.000 1.704 107 M HN -0.106 nan 8.290 nan 0.000 0.479 108 S N 5.262 120.769 115.700 -0.321 0.000 2.525 108 S HA 0.840 5.310 4.470 0.000 0.000 0.278 108 S C -0.937 173.442 174.600 -0.369 0.000 1.234 108 S CA -0.751 57.256 58.200 -0.322 0.000 1.058 108 S CB 1.050 64.129 63.200 -0.203 0.000 0.983 108 S HN 0.554 nan 8.310 nan 0.000 0.495 109 L N 0.016 121.003 121.223 -0.394 0.000 2.765 109 L HA 1.031 5.371 4.340 0.000 0.000 0.263 109 L C -0.491 176.206 176.870 -0.289 0.000 1.068 109 L CA -0.746 53.883 54.840 -0.351 0.000 0.903 109 L CB 1.061 42.836 42.059 -0.474 0.000 1.512 109 L HN 0.742 nan 8.230 nan 0.000 0.404 110 G N 0.128 108.782 108.800 -0.243 0.000 2.718 110 G HA2 0.594 4.555 3.960 0.000 0.000 0.295 110 G HA3 0.594 4.555 3.960 0.000 0.000 0.295 110 G C -0.994 173.750 174.900 -0.260 0.000 1.421 110 G CA -0.864 44.082 45.100 -0.257 0.000 0.902 110 G HN 0.674 nan 8.290 nan 0.000 0.501 111 I N 1.851 122.199 120.570 -0.369 0.000 2.752 111 I HA 0.187 4.357 4.170 0.000 0.000 0.289 111 I C 0.958 176.923 176.117 -0.253 0.000 1.197 111 I CA 0.662 61.743 61.300 -0.364 0.000 1.432 111 I CB 0.546 38.169 38.000 -0.629 0.000 1.359 111 I HN 0.576 nan 8.210 nan 0.000 0.571 112 S N 6.545 122.151 115.700 -0.157 0.000 2.697 112 S HA 0.743 5.213 4.470 0.000 0.000 0.289 112 S C -0.726 173.832 174.600 -0.070 0.000 1.149 112 S CA -1.024 57.118 58.200 -0.096 0.000 0.850 112 S CB 1.882 65.051 63.200 -0.050 0.000 1.151 112 S HN 0.401 nan 8.310 nan 0.000 0.491 113 I N 1.433 121.979 120.570 -0.040 0.000 2.377 113 I HA 0.452 4.622 4.170 0.000 0.000 0.293 113 I C -0.289 175.835 176.117 0.013 0.000 0.987 113 I CA -0.610 60.672 61.300 -0.031 0.000 1.185 113 I CB 1.726 39.700 38.000 -0.042 0.000 1.341 113 I HN 0.653 nan 8.210 nan 0.000 0.455 114 M N 8.205 127.833 119.600 0.047 0.000 2.227 114 M HA 0.634 5.115 4.480 0.000 0.000 0.335 114 M C -1.200 175.154 176.300 0.091 0.000 1.053 114 M CA -0.588 54.771 55.300 0.098 0.000 0.973 114 M CB 1.705 34.416 32.600 0.185 0.000 1.623 114 M HN 0.682 nan 8.290 nan 0.000 0.434 115 I N 0.994 121.608 120.570 0.073 0.000 2.846 115 I HA 0.631 4.801 4.170 0.000 0.000 0.307 115 I C -0.817 175.344 176.117 0.074 0.000 1.053 115 I CA -1.156 60.183 61.300 0.064 0.000 1.050 115 I CB 1.730 39.752 38.000 0.036 0.000 1.239 115 I HN 0.657 nan 8.210 nan 0.000 0.439 116 K N 3.303 123.748 120.400 0.075 0.000 2.448 116 K HA 0.136 4.456 4.320 0.000 0.000 0.278 116 K C -0.353 176.275 176.600 0.047 0.000 1.009 116 K CA 0.094 56.418 56.287 0.063 0.000 0.995 116 K CB 0.489 33.027 32.500 0.065 0.000 0.917 116 K HN 0.545 nan 8.250 nan 0.000 0.481 117 K N 2.519 122.944 120.400 0.040 0.000 2.504 117 K HA -0.064 4.256 4.320 0.000 0.000 0.278 117 K C 0.763 177.380 176.600 0.028 0.000 1.025 117 K CA 1.275 57.581 56.287 0.032 0.000 1.093 117 K CB -0.017 32.500 32.500 0.028 0.000 0.873 117 K HN 0.948 nan 8.250 nan 0.000 0.483 118 G N 2.448 111.262 108.800 0.024 0.000 2.176 118 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 118 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 118 G C 0.210 175.122 174.900 0.019 0.000 0.986 118 G CA -0.025 45.087 45.100 0.020 0.000 0.643 118 G HN 0.570 nan 8.290 nan 0.000 0.522 119 T N 3.758 118.325 114.554 0.022 0.000 2.834 119 T HA 0.448 4.798 4.350 0.000 0.000 0.298 119 T C -1.584 173.122 174.700 0.010 0.000 0.966 119 T CA -0.089 62.023 62.100 0.020 0.000 1.141 119 T CB 1.510 70.393 68.868 0.024 0.000 0.905 119 T HN 0.154 nan 8.240 nan 0.000 0.535 120 P HA 0.215 nan 4.420 nan 0.000 0.235 120 P C -0.814 176.482 177.300 -0.008 0.000 1.720 120 P CA 0.025 63.126 63.100 0.001 0.000 1.003 120 P CB -0.361 31.340 31.700 0.002 0.000 1.968 121 I N 1.224 121.788 120.570 -0.010 0.000 2.569 121 I HA 0.216 4.387 4.170 0.000 0.000 0.290 121 I C 0.916 177.023 176.117 -0.017 0.000 1.088 121 I CA -0.606 60.679 61.300 -0.024 0.000 1.047 121 I CB 2.403 40.378 38.000 -0.042 0.000 1.237 121 I HN 0.051 nan 8.210 nan 0.000 0.421 122 E N 2.748 122.937 120.200 -0.018 0.000 2.572 122 E HA 0.149 4.499 4.350 0.000 0.000 0.220 122 E C -0.059 176.535 176.600 -0.010 0.000 0.945 122 E CA 0.040 56.434 56.400 -0.010 0.000 1.070 122 E CB 1.095 30.792 29.700 -0.005 0.000 1.090 122 E HN 0.709 nan 8.360 nan 0.000 0.506 123 S N -1.389 114.300 115.700 -0.018 0.000 2.636 123 S HA 0.580 5.050 4.470 0.000 0.000 0.268 123 S C 0.570 175.161 174.600 -0.015 0.000 1.159 123 S CA -0.364 57.834 58.200 -0.003 0.000 0.815 123 S CB 1.126 64.334 63.200 0.013 0.000 1.130 123 S HN -0.039 nan 8.310 nan 0.000 0.471 124 A N 0.591 123.435 122.820 0.041 0.000 1.897 124 A HA 0.249 4.569 4.320 0.000 0.000 0.215 124 A C 2.278 179.894 177.584 0.054 0.000 1.181 124 A CA 2.068 54.150 52.037 0.075 0.000 0.620 124 A CB -1.971 17.200 19.000 0.284 0.000 0.821 124 A HN 1.401 nan 8.150 nan 0.000 0.443 125 E N 0.599 120.838 120.200 0.064 0.000 2.097 125 E HA -0.312 4.039 4.350 0.000 0.000 0.196 125 E C 1.545 178.137 176.600 -0.014 0.000 1.000 125 E CA 1.801 58.215 56.400 0.024 0.000 0.804 125 E CB -1.084 28.625 29.700 0.014 0.000 0.740 125 E HN 0.651 nan 8.360 nan 0.000 0.454 126 D N -0.071 120.311 120.400 -0.029 0.000 2.221 126 D HA -0.070 4.570 4.640 0.000 0.000 0.204 126 D C 1.978 178.225 176.300 -0.088 0.000 0.982 126 D CA 0.781 54.753 54.000 -0.048 0.000 0.857 126 D CB -0.116 40.658 40.800 -0.044 0.000 0.934 126 D HN 0.460 nan 8.370 nan 0.000 0.475 127 L N 0.636 121.762 121.223 -0.162 0.000 2.068 127 L HA -0.120 4.220 4.340 0.000 0.000 0.204 127 L C 2.537 179.279 176.870 -0.213 0.000 1.076 127 L CA 1.099 55.736 54.840 -0.338 0.000 0.753 127 L CB -0.341 41.268 42.059 -0.750 0.000 0.910 127 L HN 0.052 nan 8.230 nan 0.000 0.439 128 S N -0.292 115.349 115.700 -0.099 0.000 2.368 128 S HA -0.208 4.262 4.470 0.000 0.000 0.225 128 S C 1.767 176.376 174.600 0.015 0.000 1.030 128 S CA 0.922 59.147 58.200 0.042 0.000 0.999 128 S CB -0.435 62.820 63.200 0.092 0.000 0.844 128 S HN 0.330 nan 8.310 nan 0.000 0.459 129 K N 1.426 121.822 120.400 -0.008 0.000 2.574 129 K HA -0.000 4.320 4.320 0.000 0.000 0.193 129 K C 0.584 177.173 176.600 -0.019 0.000 1.035 129 K CA 0.551 56.833 56.287 -0.010 0.000 0.982 129 K CB -0.128 32.366 32.500 -0.011 0.000 0.795 129 K HN 0.734 nan 8.250 nan 0.000 0.491 130 Q N -2.910 116.871 119.800 -0.032 0.000 2.687 130 Q HA 0.291 4.631 4.340 0.000 0.000 0.305 130 Q C 0.302 176.263 176.000 -0.064 0.000 1.006 130 Q CA -0.879 54.902 55.803 -0.036 0.000 0.763 130 Q CB 1.351 30.071 28.738 -0.029 0.000 1.506 130 Q HN -0.160 nan 8.270 nan 0.000 0.459 131 T N -1.941 112.578 114.554 -0.057 0.000 3.100 131 T HA 0.081 4.431 4.350 0.000 0.000 0.255 131 T C 0.720 175.393 174.700 -0.045 0.000 0.893 131 T CA 0.665 62.713 62.100 -0.087 0.000 0.882 131 T CB 0.107 68.942 68.868 -0.054 0.000 1.266 131 T HN 0.629 nan 8.240 nan 0.000 0.528 132 E N 1.153 121.346 120.200 -0.013 0.000 2.208 132 E HA 0.138 4.489 4.350 0.000 0.000 0.193 132 E C 0.102 176.722 176.600 0.034 0.000 0.988 132 E CA 0.737 57.144 56.400 0.012 0.000 0.828 132 E CB -0.092 29.614 29.700 0.011 0.000 0.763 132 E HN 0.605 nan 8.360 nan 0.000 0.478 133 I N 1.307 121.900 120.570 0.038 0.000 2.330 133 I HA 0.377 4.547 4.170 0.000 0.000 0.289 133 I C -0.072 176.121 176.117 0.128 0.000 1.001 133 I CA -0.874 60.472 61.300 0.077 0.000 1.193 133 I CB 1.554 39.588 38.000 0.056 0.000 1.345 133 I HN -0.009 nan 8.210 nan 0.000 0.461 134 A N 6.832 129.749 122.820 0.162 0.000 2.351 134 A HA 0.666 4.986 4.320 0.000 0.000 0.257 134 A C -0.912 176.737 177.584 0.108 0.000 1.087 134 A CA 0.066 52.223 52.037 0.199 0.000 0.798 134 A CB 0.263 19.443 19.000 0.300 0.000 1.033 134 A HN 0.699 nan 8.150 nan 0.000 0.488 135 Y N -1.544 118.740 120.300 -0.027 0.000 2.571 135 Y HA 0.790 5.341 4.550 0.000 0.000 0.341 135 Y C 0.054 175.853 175.900 -0.168 0.000 1.076 135 Y CA -0.644 57.239 58.100 -0.362 0.000 1.029 135 Y CB 0.821 39.148 38.460 -0.221 0.000 1.308 135 Y HN 1.124 nan 8.280 nan 0.000 0.461 136 G N -0.061 108.709 108.800 -0.050 0.000 2.619 136 G HA2 0.606 4.566 3.960 0.000 0.000 0.305 136 G HA3 0.606 4.566 3.960 0.000 0.000 0.305 136 G C -1.304 173.735 174.900 0.232 0.000 1.330 136 G CA -0.353 44.741 45.100 -0.010 0.000 0.789 136 G HN 1.204 nan 8.290 nan 0.000 0.487 137 T N -2.643 112.179 114.554 0.446 0.000 2.742 137 T HA 0.665 5.015 4.350 0.000 0.000 0.282 137 T C -0.906 174.158 174.700 0.606 0.000 1.025 137 T CA -0.637 61.705 62.100 0.403 0.000 1.020 137 T CB 1.541 70.621 68.868 0.354 0.000 1.317 137 T HN 1.080 nan 8.240 nan 0.000 0.538 138 L N 2.106 123.581 121.223 0.420 0.000 2.360 138 L HA 0.400 4.740 4.340 0.000 0.000 0.276 138 L C -0.194 176.834 176.870 0.264 0.000 1.121 138 L CA 0.084 55.156 54.840 0.388 0.000 0.845 138 L CB -0.290 41.958 42.059 0.315 0.000 1.143 138 L HN 0.636 nan 8.230 nan 0.000 0.452 139 D N 2.859 123.400 120.400 0.234 0.000 2.478 139 D HA 0.021 4.662 4.640 0.000 0.000 0.234 139 D C 0.747 177.113 176.300 0.110 0.000 1.154 139 D CA 1.022 55.081 54.000 0.098 0.000 0.874 139 D CB 0.638 41.506 40.800 0.113 0.000 1.198 139 D HN 0.751 nan 8.370 nan 0.000 0.455 140 S N -0.551 115.183 115.700 0.057 0.000 3.473 140 S HA -0.132 4.338 4.470 0.000 0.000 0.339 140 S C 0.514 175.199 174.600 0.142 0.000 1.148 140 S CA 0.769 59.026 58.200 0.094 0.000 0.969 140 S CB -1.445 61.828 63.200 0.121 0.000 0.936 140 S HN 0.736 nan 8.310 nan 0.000 0.530 141 G N 0.600 109.457 108.800 0.095 0.000 2.685 141 G HA2 0.627 4.587 3.960 0.000 0.000 0.298 141 G HA3 0.627 4.587 3.960 0.000 0.000 0.298 141 G C 0.664 175.577 174.900 0.022 0.000 1.277 141 G CA 0.010 45.143 45.100 0.055 0.000 0.986 141 G HN 0.651 nan 8.290 nan 0.000 0.487 142 S N -1.113 114.571 115.700 -0.026 0.000 2.423 142 S HA -0.110 4.360 4.470 0.000 0.000 0.231 142 S C 2.044 176.646 174.600 0.003 0.000 1.014 142 S CA 2.013 60.203 58.200 -0.016 0.000 0.965 142 S CB -0.496 62.672 63.200 -0.053 0.000 0.785 142 S HN 0.454 nan 8.310 nan 0.000 0.495 143 T N 2.250 116.802 114.554 -0.003 0.000 2.708 143 T HA -0.068 4.282 4.350 0.000 0.000 0.266 143 T C 1.774 176.619 174.700 0.243 0.000 1.037 143 T CA 1.656 63.798 62.100 0.070 0.000 1.146 143 T CB -0.319 68.582 68.868 0.054 0.000 0.865 143 T HN 0.518 nan 8.240 nan 0.000 0.435 144 K N 0.550 121.047 120.400 0.161 0.000 2.097 144 K HA -0.143 4.177 4.320 0.000 0.000 0.205 144 K C 2.371 178.922 176.600 -0.082 0.000 1.050 144 K CA 1.401 57.758 56.287 0.117 0.000 0.938 144 K CB -0.040 32.462 32.500 0.004 0.000 0.718 144 K HN 0.185 nan 8.250 nan 0.000 0.442 145 E N 0.322 120.479 120.200 -0.071 0.000 2.072 145 E HA -0.194 4.156 4.350 0.000 0.000 0.191 145 E C 1.646 178.147 176.600 -0.165 0.000 0.985 145 E CA 1.231 57.543 56.400 -0.146 0.000 0.801 145 E CB -0.397 29.265 29.700 -0.064 0.000 0.750 145 E HN 0.326 nan 8.360 nan 0.000 0.452 146 F N 0.060 119.879 119.950 -0.219 0.000 2.045 146 F HA -0.304 4.223 4.527 0.000 0.000 0.297 146 F C 1.766 177.337 175.800 -0.382 0.000 1.114 146 F CA 2.077 59.886 58.000 -0.317 0.000 1.207 146 F CB -0.556 38.190 39.000 -0.424 0.000 0.964 146 F HN 0.092 nan 8.300 nan 0.000 0.486 147 F N 0.353 120.242 119.950 -0.102 0.000 2.293 147 F HA -0.085 4.443 4.527 0.001 0.000 0.300 147 F C 2.611 177.987 175.800 -0.706 0.000 1.086 147 F CA 1.626 59.511 58.000 -0.192 0.000 1.375 147 F CB -0.661 38.424 39.000 0.141 0.000 1.045 147 F HN -0.035 nan 8.300 nan 0.000 0.516 148 R N 0.669 120.588 120.500 -0.968 0.000 2.119 148 R HA -0.004 4.337 4.340 0.000 0.000 0.222 148 R C 1.677 177.638 176.300 -0.564 0.000 1.088 148 R CA 1.032 56.309 56.100 -1.372 0.000 0.984 148 R CB -0.038 29.587 30.300 -1.125 0.000 0.884 148 R HN 0.115 nan 8.270 nan 0.000 0.447 149 R N -0.171 120.074 120.500 -0.425 0.000 2.359 149 R HA 0.160 4.500 4.340 0.000 0.000 0.231 149 R C -0.028 176.100 176.300 -0.286 0.000 0.913 149 R CA -0.074 55.856 56.100 -0.282 0.000 1.075 149 R CB 0.729 30.888 30.300 -0.236 0.000 1.087 149 R HN -0.054 nan 8.270 nan 0.000 0.515 150 S N 1.417 116.922 115.700 -0.324 0.000 2.416 150 S HA 0.090 4.561 4.470 0.000 0.000 0.302 150 S C 0.845 175.390 174.600 -0.091 0.000 1.120 150 S CA -0.366 57.665 58.200 -0.281 0.000 1.067 150 S CB 0.259 63.294 63.200 -0.275 0.000 1.057 150 S HN 0.057 nan 8.310 nan 0.000 0.518 151 K N 3.808 124.149 120.400 -0.097 0.000 2.551 151 K HA 0.203 4.524 4.320 0.000 0.000 0.192 151 K C 0.077 176.647 176.600 -0.050 0.000 1.027 151 K CA 0.271 56.528 56.287 -0.050 0.000 1.059 151 K CB -0.251 32.218 32.500 -0.051 0.000 0.831 151 K HN 0.610 nan 8.250 nan 0.000 0.508 152 I N 0.289 120.817 120.570 -0.070 0.000 2.359 152 I HA 0.066 4.236 4.170 0.000 0.000 0.294 152 I C 1.516 177.534 176.117 -0.166 0.000 0.987 152 I CA -0.472 60.738 61.300 -0.150 0.000 1.225 152 I CB 1.748 39.598 38.000 -0.250 0.000 1.366 152 I HN -0.048 nan 8.210 nan 0.000 0.466 153 A N 5.900 128.629 122.820 -0.153 0.000 1.873 153 A HA -0.198 4.122 4.320 0.000 0.000 0.219 153 A C 2.122 179.667 177.584 -0.064 0.000 1.269 153 A CA 2.392 54.376 52.037 -0.087 0.000 0.671 153 A CB -0.904 nan 19.000 nan 0.000 0.842 153 A HN 0.591 nan 8.150 nan 0.000 0.460 154 V N -1.045 118.767 119.914 -0.169 0.000 2.343 154 V HA -0.224 3.896 4.120 0.000 0.000 0.247 154 V C 2.380 178.570 176.094 0.160 0.000 1.051 154 V CA 2.178 64.434 62.300 -0.073 0.000 1.036 154 V CB -0.973 30.755 31.823 -0.159 0.000 0.654 154 V HN 0.567 nan 8.190 nan 0.000 0.451 155 F N -0.011 120.071 119.950 0.219 0.000 2.259 155 F HA -0.062 4.465 4.527 0.000 0.000 0.298 155 F C 2.317 178.367 175.800 0.417 0.000 1.088 155 F CA 0.800 59.028 58.000 0.380 0.000 1.358 155 F CB -1.097 38.007 39.000 0.174 0.000 1.040 155 F HN 0.262 nan 8.300 nan 0.000 0.505 156 D N 1.019 121.639 120.400 0.367 0.000 2.104 156 D HA -0.237 4.403 4.640 0.000 0.000 0.194 156 D C 2.170 178.688 176.300 0.363 0.000 0.994 156 D CA 1.301 55.501 54.000 0.334 0.000 0.830 156 D CB -0.012 40.898 40.800 0.183 0.000 0.959 156 D HN 0.313 nan 8.370 nan 0.000 0.452 157 K N -0.311 120.260 120.400 0.286 0.000 2.211 157 K HA -0.080 4.240 4.320 0.000 0.000 0.203 157 K C 2.363 179.163 176.600 0.332 0.000 1.050 157 K CA 0.623 57.056 56.287 0.245 0.000 0.945 157 K CB 0.062 32.664 32.500 0.171 0.000 0.732 157 K HN 0.161 nan 8.250 nan 0.000 0.451 158 M N -0.608 119.266 119.600 0.457 0.000 2.193 158 M HA -0.115 4.365 4.480 0.000 0.000 0.265 158 M C 2.002 178.619 176.300 0.528 0.000 1.071 158 M CA 1.204 56.842 55.300 0.563 0.000 1.140 158 M CB -0.329 32.637 32.600 0.610 0.000 1.369 158 M HN 0.379 nan 8.290 nan 0.000 0.423 159 W N 1.225 122.728 121.300 0.339 0.000 2.379 159 W HA -0.174 4.486 4.660 0.000 0.000 0.307 159 W C 1.598 178.221 176.519 0.173 0.000 1.200 159 W CA 1.623 59.124 57.345 0.260 0.000 1.297 159 W CB -0.223 29.423 29.460 0.310 0.000 1.140 159 W HN 0.139 nan 8.180 nan 0.000 0.507 160 T N 0.394 115.012 114.554 0.106 0.000 2.759 160 T HA -0.328 4.022 4.350 0.000 0.000 0.269 160 T C 1.299 175.943 174.700 -0.094 0.000 1.042 160 T CA 2.037 64.090 62.100 -0.078 0.000 1.140 160 T CB -0.877 68.033 68.868 0.070 0.000 0.864 160 T HN 0.434 nan 8.240 nan 0.000 0.455 161 Y N 1.250 121.502 120.300 -0.080 0.000 2.220 161 Y HA 0.053 4.603 4.550 0.000 0.000 0.291 161 Y C 2.226 177.969 175.900 -0.261 0.000 1.129 161 Y CA 1.009 59.022 58.100 -0.146 0.000 1.161 161 Y CB -0.383 38.010 38.460 -0.112 0.000 0.997 161 Y HN 0.090 nan 8.280 nan 0.000 0.522 162 M N 0.700 119.937 119.600 -0.605 0.000 2.099 162 M HA -0.141 4.339 4.480 0.000 0.000 0.262 162 M C 2.332 178.260 176.300 -0.620 0.000 1.067 162 M CA 2.220 57.031 55.300 -0.815 0.000 1.124 162 M CB -0.401 32.017 32.600 -0.303 0.000 1.353 162 M HN 0.305 nan 8.290 nan 0.000 0.410 163 R N -0.179 119.975 120.500 -0.576 0.000 2.200 163 R HA -0.040 4.300 4.340 0.000 0.000 0.234 163 R C 1.307 177.396 176.300 -0.351 0.000 1.127 163 R CA 1.853 57.623 56.100 -0.550 0.000 0.989 163 R CB -0.499 29.030 30.300 -1.285 0.000 0.869 163 R HN 0.146 nan 8.270 nan 0.000 0.459 164 S N -0.039 115.430 115.700 -0.385 0.000 2.505 164 S HA 0.348 4.818 4.470 0.000 0.000 0.216 164 S C 0.580 175.026 174.600 -0.257 0.000 1.018 164 S CA -0.088 57.957 58.200 -0.259 0.000 0.911 164 S CB 0.792 63.872 63.200 -0.201 0.000 0.818 164 S HN 0.526 nan 8.310 nan 0.000 0.497 165 A N 1.977 124.547 122.820 -0.417 0.000 2.540 165 A HA 0.418 4.738 4.320 0.000 0.000 0.239 165 A C 0.120 177.561 177.584 -0.239 0.000 1.061 165 A CA 0.305 52.096 52.037 -0.409 0.000 0.758 165 A CB 0.053 18.594 19.000 -0.766 0.000 0.991 165 A HN 0.258 nan 8.150 nan 0.000 0.502 166 E N 2.286 122.395 120.200 -0.151 0.000 2.260 166 E HA 0.552 4.902 4.350 0.000 0.000 0.266 166 E C -2.455 174.105 176.600 -0.066 0.000 0.887 166 E CA -1.329 55.014 56.400 -0.095 0.000 0.777 166 E CB 1.027 30.687 29.700 -0.067 0.000 1.205 166 E HN 0.636 nan 8.360 nan 0.000 0.414 167 P HA 0.200 nan 4.420 nan 0.000 0.275 167 P C -0.303 176.936 177.300 -0.101 0.000 1.228 167 P CA -0.565 62.495 63.100 -0.066 0.000 0.786 167 P CB 1.291 32.957 31.700 -0.056 0.000 0.927 168 S N 0.213 115.864 115.700 -0.083 0.000 2.643 168 S HA -0.043 4.427 4.470 0.000 0.000 0.310 168 S C 1.324 175.820 174.600 -0.173 0.000 1.253 168 S CA 0.011 58.154 58.200 -0.097 0.000 1.047 168 S CB -0.068 63.148 63.200 0.026 0.000 0.767 168 S HN 0.357 nan 8.310 nan 0.000 0.498 169 V N 3.617 123.301 119.914 -0.384 0.000 3.354 169 V HA 0.365 4.486 4.120 0.000 0.000 0.258 169 V C 0.506 176.461 176.094 -0.231 0.000 1.159 169 V CA 0.077 62.189 62.300 -0.312 0.000 1.125 169 V CB -0.892 30.632 31.823 -0.498 0.000 0.774 169 V HN 0.613 nan 8.190 nan 0.000 0.464 170 F N 1.922 121.943 119.950 0.117 0.000 2.380 170 F HA 0.665 5.193 4.527 0.001 0.000 0.325 170 F C 0.310 176.186 175.800 0.126 0.000 1.136 170 F CA -0.718 57.381 58.000 0.165 0.000 1.171 170 F CB 1.222 40.305 39.000 0.138 0.000 1.230 170 F HN 0.042 nan 8.300 nan 0.000 0.554 171 V N -0.061 120.089 119.914 0.392 0.000 2.914 171 V HA 0.574 4.695 4.120 0.000 0.000 0.314 171 V C 0.410 176.630 176.094 0.210 0.000 1.084 171 V CA -1.111 61.320 62.300 0.218 0.000 0.963 171 V CB 1.914 33.811 31.823 0.124 0.000 1.025 171 V HN 0.835 nan 8.190 nan 0.000 0.432 172 R N 1.506 122.086 120.500 0.133 0.000 2.161 172 R HA 0.174 4.514 4.340 0.000 0.000 0.213 172 R C 0.703 177.081 176.300 0.130 0.000 1.055 172 R CA 1.438 57.610 56.100 0.119 0.000 0.996 172 R CB 0.113 30.459 30.300 0.076 0.000 0.901 172 R HN 1.038 nan 8.270 nan 0.000 0.456 173 T N -4.755 109.873 114.554 0.123 0.000 2.883 173 T HA 0.237 4.587 4.350 0.000 0.000 0.301 173 T C 0.618 175.416 174.700 0.162 0.000 1.158 173 T CA -0.746 61.437 62.100 0.138 0.000 1.007 173 T CB 1.829 70.746 68.868 0.081 0.000 1.186 173 T HN -0.106 nan 8.240 nan 0.000 0.499 174 T N 1.352 116.040 114.554 0.223 0.000 2.720 174 T HA -0.081 4.269 4.350 0.000 0.000 0.268 174 T C 2.384 177.150 174.700 0.110 0.000 1.037 174 T CA 1.791 64.046 62.100 0.258 0.000 1.144 174 T CB -0.825 68.228 68.868 0.309 0.000 0.864 174 T HN 0.868 nan 8.240 nan 0.000 0.444 175 A N 1.218 124.090 122.820 0.086 0.000 1.978 175 A HA -0.170 4.150 4.320 0.000 0.000 0.220 175 A C 2.191 179.763 177.584 -0.021 0.000 1.170 175 A CA 1.970 54.032 52.037 0.042 0.000 0.636 175 A CB -0.586 18.441 19.000 0.046 0.000 0.810 175 A HN 0.655 nan 8.150 nan 0.000 0.448 176 E N -0.528 119.650 120.200 -0.037 0.000 2.106 176 E HA -0.071 4.279 4.350 0.000 0.000 0.192 176 E C 2.048 178.519 176.600 -0.216 0.000 0.984 176 E CA 0.902 57.249 56.400 -0.088 0.000 0.806 176 E CB -0.410 29.261 29.700 -0.048 0.000 0.750 176 E HN 0.501 nan 8.360 nan 0.000 0.458 177 G N 0.673 109.235 108.800 -0.397 0.000 2.421 177 G HA2 -0.239 3.722 3.960 0.000 0.000 0.216 177 G HA3 -0.239 3.722 3.960 0.000 0.000 0.216 177 G C 1.644 176.199 174.900 -0.575 0.000 1.171 177 G CA 1.046 45.554 45.100 -0.986 0.000 0.775 177 G HN 0.227 nan 8.290 nan 0.000 0.543 178 V N 1.717 121.464 119.914 -0.279 0.000 2.287 178 V HA -0.156 3.965 4.120 0.000 0.000 0.248 178 V C 3.346 179.426 176.094 -0.023 0.000 1.053 178 V CA 2.075 64.356 62.300 -0.033 0.000 1.027 178 V CB -1.050 30.804 31.823 0.052 0.000 0.646 178 V HN 0.482 nan 8.190 nan 0.000 0.447 179 A N -0.136 122.651 122.820 -0.055 0.000 1.908 179 A HA -0.277 4.043 4.320 0.000 0.000 0.218 179 A C 2.414 179.964 177.584 -0.057 0.000 1.181 179 A CA 2.167 54.179 52.037 -0.042 0.000 0.627 179 A CB -0.604 18.367 19.000 -0.048 0.000 0.818 179 A HN 0.471 nan 8.150 nan 0.000 0.445 180 R N -0.655 119.774 120.500 -0.119 0.000 2.120 180 R HA -0.087 4.254 4.340 0.000 0.000 0.234 180 R C 1.933 178.233 176.300 -0.000 0.000 1.123 180 R CA 1.504 57.504 56.100 -0.166 0.000 0.975 180 R CB -0.321 29.701 30.300 -0.464 0.000 0.866 180 R HN 0.363 nan 8.270 nan 0.000 0.446 181 V N 0.512 120.498 119.914 0.119 0.000 2.358 181 V HA -0.213 3.907 4.120 0.000 0.000 0.246 181 V C 2.232 178.390 176.094 0.107 0.000 1.047 181 V CA 1.794 64.215 62.300 0.201 0.000 1.035 181 V CB -0.413 31.535 31.823 0.208 0.000 0.658 181 V HN 0.355 nan 8.190 nan 0.000 0.452 182 R N 0.792 121.329 120.500 0.062 0.000 2.115 182 R HA -0.125 4.216 4.340 0.000 0.000 0.230 182 R C 2.219 178.538 176.300 0.032 0.000 1.111 182 R CA 1.457 57.583 56.100 0.043 0.000 0.976 182 R CB -0.250 30.067 30.300 0.029 0.000 0.870 182 R HN 0.614 nan 8.270 nan 0.000 0.445 183 K N -0.400 120.011 120.400 0.019 0.000 2.379 183 K HA 0.150 4.471 4.320 0.000 0.000 0.194 183 K C 0.763 177.373 176.600 0.017 0.000 1.031 183 K CA 0.634 56.926 56.287 0.008 0.000 1.037 183 K CB 0.599 33.093 32.500 -0.011 0.000 0.824 183 K HN -0.131 nan 8.250 nan 0.000 0.516 184 S N 1.381 117.104 115.700 0.039 0.000 2.634 184 S HA 0.136 4.606 4.470 0.000 0.000 0.221 184 S C -0.268 174.369 174.600 0.063 0.000 0.952 184 S CA -0.174 58.057 58.200 0.053 0.000 0.930 184 S CB -0.075 63.176 63.200 0.086 0.000 0.780 184 S HN 0.350 nan 8.310 nan 0.000 0.498 185 K N 0.223 120.654 120.400 0.051 0.000 3.281 185 K HA -0.188 4.132 4.320 0.000 0.000 0.295 185 K C 0.798 177.429 176.600 0.052 0.000 1.233 185 K CA 0.741 57.054 56.287 0.044 0.000 0.866 185 K CB -1.849 30.672 32.500 0.035 0.000 1.265 185 K HN 0.624 nan 8.250 nan 0.000 0.482 186 G N -0.767 108.074 108.800 0.069 0.000 2.159 186 G HA2 -0.347 3.613 3.960 0.000 0.000 0.256 186 G HA3 -0.347 3.613 3.960 0.000 0.000 0.256 186 G C 0.577 175.526 174.900 0.081 0.000 0.977 186 G CA 0.534 45.676 45.100 0.070 0.000 0.652 186 G HN 0.187 nan 8.290 nan 0.000 0.531 187 K N -0.880 119.581 120.400 0.102 0.000 2.404 187 K HA 0.258 4.578 4.320 0.000 0.000 0.194 187 K C -0.088 176.631 176.600 0.197 0.000 1.023 187 K CA -0.096 56.261 56.287 0.116 0.000 1.094 187 K CB 0.367 32.921 32.500 0.089 0.000 0.841 187 K HN 0.562 nan 8.250 nan 0.000 0.523 188 Y N 0.269 120.608 120.300 0.065 0.000 2.373 188 Y HA 0.471 5.022 4.550 0.001 0.000 0.336 188 Y C -1.155 174.817 175.900 0.119 0.000 0.979 188 Y CA -1.203 56.953 58.100 0.094 0.000 1.080 188 Y CB 1.470 39.969 38.460 0.066 0.000 1.190 188 Y HN -0.026 nan 8.280 nan 0.000 0.446 189 A N 4.845 127.505 122.820 -0.266 0.000 2.320 189 A HA 0.648 4.968 4.320 0.000 0.000 0.334 189 A C -2.339 175.023 177.584 -0.369 0.000 1.147 189 A CA -0.531 51.396 52.037 -0.184 0.000 0.820 189 A CB 0.804 19.743 19.000 -0.103 0.000 1.218 189 A HN 0.700 nan 8.150 nan 0.000 0.482 190 Y N 1.450 121.634 120.300 -0.192 0.000 2.350 190 Y HA 0.589 5.140 4.550 0.001 0.000 0.338 190 Y C -1.133 174.770 175.900 0.005 0.000 0.961 190 Y CA -1.206 56.849 58.100 -0.074 0.000 1.100 190 Y CB 1.373 39.921 38.460 0.147 0.000 1.179 190 Y HN 0.554 nan 8.280 nan 0.000 0.454 191 L N 7.965 128.977 121.223 -0.352 0.000 2.265 191 L HA 0.604 4.944 4.340 0.000 0.000 0.288 191 L C -0.594 175.955 176.870 -0.536 0.000 1.058 191 L CA -0.326 54.334 54.840 -0.301 0.000 0.809 191 L CB 0.586 42.593 42.059 -0.086 0.000 1.179 191 L HN 0.677 nan 8.230 nan 0.000 0.429 192 L N -0.170 120.845 121.223 -0.347 0.000 2.720 192 L HA 0.605 4.946 4.340 0.000 0.000 0.261 192 L C -0.983 175.821 176.870 -0.111 0.000 1.046 192 L CA -1.103 53.577 54.840 -0.267 0.000 0.886 192 L CB 1.843 43.766 42.059 -0.227 0.000 1.493 192 L HN 0.361 nan 8.230 nan 0.000 0.407 193 E N 0.699 120.872 120.200 -0.044 0.000 2.392 193 E HA 0.083 4.433 4.350 0.000 0.000 0.264 193 E C 0.883 177.510 176.600 0.045 0.000 1.024 193 E CA 0.463 56.848 56.400 -0.024 0.000 0.903 193 E CB 1.295 31.005 29.700 0.017 0.000 0.963 193 E HN 0.755 nan 8.360 nan 0.000 0.432 194 S N 1.673 117.372 115.700 -0.003 0.000 2.383 194 S HA -0.253 4.217 4.470 0.000 0.000 0.229 194 S C 1.937 176.628 174.600 0.151 0.000 1.030 194 S CA 1.777 60.003 58.200 0.042 0.000 1.002 194 S CB -0.834 62.353 63.200 -0.022 0.000 0.829 194 S HN 0.720 nan 8.310 nan 0.000 0.467 195 T N 1.540 116.197 114.554 0.171 0.000 2.652 195 T HA -0.106 4.244 4.350 0.000 0.000 0.267 195 T C 1.897 176.967 174.700 0.618 0.000 1.039 195 T CA 1.730 64.048 62.100 0.364 0.000 1.153 195 T CB -0.760 68.351 68.868 0.405 0.000 0.863 195 T HN 0.470 nan 8.240 nan 0.000 0.428 196 M N 1.087 120.967 119.600 0.466 0.000 2.349 196 M HA 0.099 4.579 4.480 0.000 0.000 0.266 196 M C 2.410 178.923 176.300 0.355 0.000 1.076 196 M CA 0.913 56.462 55.300 0.414 0.000 1.126 196 M CB -0.525 32.291 32.600 0.360 0.000 1.392 196 M HN 0.201 nan 8.290 nan 0.000 0.440 197 N N 1.117 119.992 118.700 0.291 0.000 2.109 197 N HA -0.127 4.613 4.740 0.000 0.000 0.188 197 N C 1.409 177.064 175.510 0.241 0.000 1.034 197 N CA 1.535 54.722 53.050 0.229 0.000 0.846 197 N CB -0.019 38.561 38.487 0.155 0.000 1.010 197 N HN 0.353 nan 8.380 nan 0.000 0.425 198 E N -0.928 119.452 120.200 0.300 0.000 2.085 198 E HA -0.225 4.126 4.350 0.000 0.000 0.194 198 E C 1.680 178.501 176.600 0.368 0.000 0.994 198 E CA 1.042 57.653 56.400 0.352 0.000 0.801 198 E CB -0.290 29.673 29.700 0.438 0.000 0.743 198 E HN 0.413 nan 8.360 nan 0.000 0.453 199 Y N 1.466 121.909 120.300 0.237 0.000 2.053 199 Y HA -0.278 4.273 4.550 0.000 0.000 0.277 199 Y C 1.997 177.870 175.900 -0.045 0.000 1.159 199 Y CA 1.514 59.536 58.100 -0.131 0.000 1.125 199 Y CB -0.188 38.040 38.460 -0.388 0.000 0.969 199 Y HN -0.001 nan 8.280 nan 0.000 0.492 200 I N 0.709 121.263 120.570 -0.027 0.000 2.394 200 I HA -0.242 3.928 4.170 0.000 0.000 0.251 200 I C 2.395 178.457 176.117 -0.091 0.000 1.136 200 I CA 1.827 63.067 61.300 -0.101 0.000 1.425 200 I CB -1.339 36.725 38.000 0.107 0.000 1.079 200 I HN 0.460 nan 8.210 nan 0.000 0.425 201 E N 0.756 120.958 120.200 0.004 0.000 2.268 201 E HA -0.214 4.136 4.350 0.000 0.000 0.195 201 E C 1.304 177.904 176.600 0.000 0.000 0.995 201 E CA 0.855 57.273 56.400 0.030 0.000 0.836 201 E CB 0.221 29.973 29.700 0.087 0.000 0.763 201 E HN 0.396 nan 8.360 nan 0.000 0.491 202 Q N 0.448 120.217 119.800 -0.052 0.000 2.222 202 Q HA 0.186 4.526 4.340 0.000 0.000 0.206 202 Q C -0.220 175.687 176.000 -0.156 0.000 0.877 202 Q CA 0.165 55.933 55.803 -0.059 0.000 0.958 202 Q CB 0.685 29.433 28.738 0.016 0.000 1.075 202 Q HN 0.124 nan 8.270 nan 0.000 0.483 203 R N 0.655 121.032 120.500 -0.205 0.000 2.599 203 R HA 0.373 4.714 4.340 0.000 0.000 0.295 203 R C -0.196 176.041 176.300 -0.104 0.000 0.963 203 R CA -0.680 55.292 56.100 -0.214 0.000 0.883 203 R CB 1.864 31.944 30.300 -0.368 0.000 1.171 203 R HN -0.019 nan 8.270 nan 0.000 0.450 204 K N 2.442 122.801 120.400 -0.068 0.000 2.494 204 K HA 0.005 4.325 4.320 0.000 0.000 0.273 204 K C -1.413 175.172 176.600 -0.026 0.000 0.970 204 K CA -0.759 55.509 56.287 -0.033 0.000 0.963 204 K CB 0.383 32.871 32.500 -0.019 0.000 0.913 204 K HN 0.297 nan 8.250 nan 0.000 0.502 205 P HA 0.066 nan 4.420 nan 0.000 0.263 205 P C -0.699 176.600 177.300 -0.001 0.000 1.386 205 P CA 0.031 63.130 63.100 -0.003 0.000 0.797 205 P CB -0.456 31.247 31.700 0.005 0.000 1.381 206 c N 0.814 119.409 118.600 -0.008 0.000 4.235 206 c HA -0.123 4.447 4.570 0.000 0.000 0.301 206 c C 1.181 175.279 174.090 0.012 0.000 1.409 206 c CA 1.050 57.379 56.329 -0.001 0.000 2.024 206 c CB -2.952 39.559 42.510 0.001 0.000 1.286 206 c HN 0.523 nan 8.230 nan 0.000 0.746 207 D N -0.519 119.891 120.400 0.017 0.000 2.431 207 D HA 0.151 4.791 4.640 0.000 0.000 0.213 207 D C 0.549 176.871 176.300 0.037 0.000 1.130 207 D CA 0.792 54.807 54.000 0.025 0.000 0.834 207 D CB 0.032 40.847 40.800 0.024 0.000 0.985 207 D HN 0.683 nan 8.370 nan 0.000 0.504 208 T N -2.712 111.868 114.554 0.042 0.000 2.942 208 T HA 0.720 5.071 4.350 0.000 0.000 0.289 208 T C -0.149 174.585 174.700 0.056 0.000 1.044 208 T CA -0.892 61.243 62.100 0.058 0.000 1.023 208 T CB 2.283 71.197 68.868 0.076 0.000 1.123 208 T HN -0.116 nan 8.240 nan 0.000 0.512 209 M N 1.385 121.022 119.600 0.063 0.000 2.421 209 M HA 0.444 4.925 4.480 0.000 0.000 0.287 209 M C -0.835 175.503 176.300 0.062 0.000 1.183 209 M CA -0.739 54.595 55.300 0.057 0.000 0.916 209 M CB 2.649 35.275 32.600 0.043 0.000 1.701 209 M HN 0.892 nan 8.290 nan 0.000 0.470 210 K N 2.533 122.971 120.400 0.064 0.000 2.276 210 K HA 0.562 4.883 4.320 0.000 0.000 0.285 210 K C -0.829 175.792 176.600 0.035 0.000 1.062 210 K CA -0.376 55.945 56.287 0.056 0.000 0.918 210 K CB 0.606 33.147 32.500 0.068 0.000 1.055 210 K HN 0.565 nan 8.250 nan 0.000 0.477 211 V N 1.126 121.053 119.914 0.021 0.000 2.604 211 V HA 0.914 5.035 4.120 0.000 0.000 0.305 211 V C 0.109 176.204 176.094 0.002 0.000 1.043 211 V CA 0.074 62.381 62.300 0.011 0.000 0.888 211 V CB 0.738 32.565 31.823 0.006 0.000 0.995 211 V HN 1.046 nan 8.190 nan 0.000 0.429 212 G N 2.411 111.212 108.800 0.002 0.000 2.756 212 G HA2 0.362 4.322 3.960 0.000 0.000 0.678 212 G HA3 0.362 4.322 3.960 0.000 0.000 0.678 212 G C 0.157 175.053 174.900 -0.005 0.000 1.349 212 G CA -0.134 44.966 45.100 0.000 0.000 0.847 212 G HN 2.012 nan 8.290 nan 0.000 0.548 213 G N -0.258 108.539 108.800 -0.005 0.000 2.616 213 G HA2 0.488 4.449 3.960 0.000 0.000 0.268 213 G HA3 0.488 4.449 3.960 0.000 0.000 0.268 213 G C 0.300 175.177 174.900 -0.037 0.000 1.213 213 G CA -0.009 45.081 45.100 -0.016 0.000 0.926 213 G HN 0.873 nan 8.290 nan 0.000 0.523 214 N N -0.971 117.693 118.700 -0.060 0.000 2.453 214 N HA 0.093 4.834 4.740 0.000 0.000 0.253 214 N C 0.997 176.433 175.510 -0.124 0.000 1.252 214 N CA -0.610 52.375 53.050 -0.109 0.000 0.917 214 N CB 1.351 39.764 38.487 -0.125 0.000 1.117 214 N HN 0.121 nan 8.380 nan 0.000 0.442 215 L N 0.440 121.518 121.223 -0.241 0.000 2.375 215 L HA 0.120 4.461 4.340 0.000 0.000 0.215 215 L C 0.361 177.063 176.870 -0.281 0.000 1.108 215 L CA 1.104 55.764 54.840 -0.300 0.000 0.830 215 L CB -0.691 40.968 42.059 -0.667 0.000 0.959 215 L HN 0.670 nan 8.230 nan 0.000 0.457 216 D N -3.813 116.395 120.400 -0.319 0.000 2.752 216 D HA 0.391 5.032 4.640 0.000 0.000 0.313 216 D C -0.830 175.359 176.300 -0.184 0.000 1.225 216 D CA -0.652 53.220 54.000 -0.213 0.000 0.976 216 D CB 1.153 41.805 40.800 -0.248 0.000 1.443 216 D HN -0.284 nan 8.370 nan 0.000 0.515 217 S N -0.955 114.658 115.700 -0.145 0.000 2.647 217 S HA 0.672 5.142 4.470 0.000 0.000 0.300 217 S C -0.620 173.879 174.600 -0.168 0.000 1.129 217 S CA -0.860 57.250 58.200 -0.150 0.000 1.029 217 S CB 1.046 64.180 63.200 -0.109 0.000 1.007 217 S HN 0.641 nan 8.310 nan 0.000 0.484 218 K N 1.156 121.424 120.400 -0.221 0.000 2.412 218 K HA 0.820 5.140 4.320 0.000 0.000 0.267 218 K C -0.629 175.778 176.600 -0.322 0.000 0.923 218 K CA -1.222 54.920 56.287 -0.241 0.000 0.747 218 K CB 0.728 33.088 32.500 -0.233 0.000 1.450 218 K HN 0.616 nan 8.250 nan 0.000 0.346 219 G N -0.218 108.365 108.800 -0.362 0.000 2.690 219 G HA2 0.557 4.517 3.960 0.000 0.000 0.293 219 G HA3 0.557 4.517 3.960 0.000 0.000 0.293 219 G C -1.970 172.657 174.900 -0.455 0.000 1.399 219 G CA -0.622 44.206 45.100 -0.453 0.000 0.890 219 G HN 0.278 nan 8.290 nan 0.000 0.485 220 Y N -0.036 119.948 120.300 -0.527 0.000 2.308 220 Y HA 0.661 5.211 4.550 0.000 0.000 0.329 220 Y C 0.959 176.457 175.900 -0.670 0.000 1.111 220 Y CA -0.836 56.880 58.100 -0.638 0.000 1.179 220 Y CB 1.780 39.676 38.460 -0.939 0.000 1.201 220 Y HN 0.700 nan 8.280 nan 0.000 0.483 221 G N 2.165 110.930 108.800 -0.059 0.000 2.658 221 G HA2 0.670 4.630 3.960 0.000 0.000 0.292 221 G HA3 0.670 4.630 3.960 0.000 0.000 0.292 221 G C -1.358 173.872 174.900 0.549 0.000 1.320 221 G CA -0.997 44.245 45.100 0.236 0.000 0.933 221 G HN 0.530 nan 8.290 nan 0.000 0.476 222 I N 1.099 121.966 120.570 0.494 0.000 2.365 222 I HA 0.492 4.663 4.170 0.000 0.000 0.291 222 I C 0.575 176.782 176.117 0.149 0.000 1.004 222 I CA -0.423 61.063 61.300 0.309 0.000 1.311 222 I CB 1.641 39.769 38.000 0.213 0.000 1.401 222 I HN 0.507 nan 8.210 nan 0.000 0.491 223 A N 4.752 127.559 122.820 -0.023 0.000 2.337 223 A HA 0.866 5.187 4.320 0.000 0.000 0.329 223 A C -0.258 177.183 177.584 -0.237 0.000 1.146 223 A CA -0.434 51.412 52.037 -0.319 0.000 0.800 223 A CB 1.221 19.852 19.000 -0.615 0.000 1.220 223 A HN 0.709 nan 8.150 nan 0.000 0.472 224 T N 0.399 114.790 114.554 -0.271 0.000 2.909 224 T HA 0.759 5.109 4.350 0.000 0.000 0.299 224 T C -3.198 171.357 174.700 -0.241 0.000 1.073 224 T CA -1.961 60.015 62.100 -0.207 0.000 0.999 224 T CB 1.814 70.593 68.868 -0.148 0.000 1.098 224 T HN 0.425 nan 8.240 nan 0.000 0.477 225 P HA 0.217 nan 4.420 nan 0.000 0.271 225 P C -0.418 176.783 177.300 -0.165 0.000 1.216 225 P CA -0.494 62.484 63.100 -0.204 0.000 0.776 225 P CB 0.430 32.028 31.700 -0.170 0.000 0.881 226 K N 2.223 122.525 120.400 -0.163 0.000 2.510 226 K HA 0.070 4.391 4.320 0.000 0.000 0.272 226 K C 1.631 178.178 176.600 -0.089 0.000 1.025 226 K CA 1.921 58.138 56.287 -0.117 0.000 1.134 226 K CB -1.365 31.071 32.500 -0.107 0.000 0.827 226 K HN 0.853 nan 8.250 nan 0.000 0.485 227 G N 1.866 110.623 108.800 -0.072 0.000 2.162 227 G HA2 -0.310 3.651 3.960 0.000 0.000 0.260 227 G HA3 -0.310 3.651 3.960 0.000 0.000 0.260 227 G C 0.311 175.175 174.900 -0.059 0.000 0.976 227 G CA 0.424 45.490 45.100 -0.056 0.000 0.655 227 G HN 0.695 nan 8.290 nan 0.000 0.533 228 S N 0.417 116.072 115.700 -0.075 0.000 2.558 228 S HA 0.367 4.838 4.470 0.000 0.000 0.293 228 S C 1.909 176.474 174.600 -0.059 0.000 1.292 228 S CA 0.932 59.085 58.200 -0.078 0.000 1.063 228 S CB 0.625 63.765 63.200 -0.100 0.000 0.831 228 S HN 1.486 nan 8.310 nan 0.000 0.499 229 S N 4.733 120.400 115.700 -0.055 0.000 2.515 229 S HA 0.012 4.482 4.470 0.000 0.000 0.231 229 S C 1.452 176.032 174.600 -0.034 0.000 0.987 229 S CA 0.469 58.648 58.200 -0.036 0.000 0.936 229 S CB -0.377 62.806 63.200 -0.029 0.000 0.766 229 S HN 0.725 nan 8.310 nan 0.000 0.528 230 L N 0.763 121.949 121.223 -0.062 0.000 2.395 230 L HA 0.172 4.512 4.340 0.000 0.000 0.218 230 L C 2.845 179.704 176.870 -0.019 0.000 1.130 230 L CA 0.459 55.269 54.840 -0.050 0.000 0.826 230 L CB -0.494 41.488 42.059 -0.128 0.000 0.941 230 L HN 0.315 nan 8.230 nan 0.000 0.451 231 R N 0.443 120.925 120.500 -0.030 0.000 2.122 231 R HA -0.212 4.128 4.340 0.000 0.000 0.236 231 R C 2.099 178.404 176.300 0.007 0.000 1.129 231 R CA 2.551 58.639 56.100 -0.020 0.000 0.925 231 R CB -0.481 29.802 30.300 -0.029 0.000 0.850 231 R HN 0.250 nan 8.270 nan 0.000 0.431 232 T N 0.913 115.473 114.554 0.010 0.000 2.701 232 T HA -0.036 4.314 4.350 0.000 0.000 0.263 232 T C -1.119 173.603 174.700 0.036 0.000 1.040 232 T CA 1.459 63.572 62.100 0.022 0.000 1.147 232 T CB -1.006 67.871 68.868 0.016 0.000 0.865 232 T HN 0.339 nan 8.240 nan 0.000 0.426 233 P HA -0.093 nan 4.420 nan 0.000 0.216 233 P C 1.884 179.230 177.300 0.077 0.000 1.153 233 P CA 0.675 63.816 63.100 0.068 0.000 0.858 233 P CB -0.363 31.394 31.700 0.095 0.000 0.789 234 V N -0.474 119.488 119.914 0.080 0.000 2.358 234 V HA -0.242 3.879 4.120 0.000 0.000 0.246 234 V C 2.132 178.269 176.094 0.072 0.000 1.047 234 V CA 2.563 64.916 62.300 0.088 0.000 1.035 234 V CB -1.524 30.356 31.823 0.094 0.000 0.658 234 V HN 0.005 nan 8.190 nan 0.000 0.452 235 N N 0.399 119.136 118.700 0.062 0.000 2.043 235 N HA -0.163 4.578 4.740 0.000 0.000 0.193 235 N C 1.720 177.257 175.510 0.046 0.000 1.037 235 N CA 2.687 55.774 53.050 0.061 0.000 0.851 235 N CB -0.559 37.957 38.487 0.049 0.000 1.027 235 N HN 0.599 nan 8.380 nan 0.000 0.422 236 L N -0.465 120.779 121.223 0.035 0.000 2.083 236 L HA -0.092 4.248 4.340 0.000 0.000 0.209 236 L C 2.403 179.271 176.870 -0.003 0.000 1.083 236 L CA 1.218 56.070 54.840 0.019 0.000 0.752 236 L CB -0.610 41.462 42.059 0.023 0.000 0.899 236 L HN 0.258 nan 8.230 nan 0.000 0.433 237 A N -0.375 122.443 122.820 -0.003 0.000 1.929 237 A HA -0.097 4.224 4.320 0.000 0.000 0.216 237 A C 2.345 179.885 177.584 -0.073 0.000 1.176 237 A CA 1.261 53.256 52.037 -0.070 0.000 0.628 237 A CB -0.661 18.324 19.000 -0.025 0.000 0.816 237 A HN 0.165 nan 8.150 nan 0.000 0.444 238 V N 0.335 120.253 119.914 0.007 0.000 2.287 238 V HA -0.294 3.826 4.120 0.000 0.000 0.248 238 V C 2.581 178.696 176.094 0.036 0.000 1.053 238 V CA 2.101 64.433 62.300 0.055 0.000 1.027 238 V CB -0.797 31.108 31.823 0.137 0.000 0.646 238 V HN 0.581 nan 8.190 nan 0.000 0.447 239 L N -0.428 120.808 121.223 0.021 0.000 2.046 239 L HA -0.232 4.108 4.340 0.000 0.000 0.208 239 L C 2.588 179.449 176.870 -0.016 0.000 1.077 239 L CA 2.021 56.868 54.840 0.011 0.000 0.747 239 L CB -0.643 41.423 42.059 0.012 0.000 0.896 239 L HN 0.306 nan 8.230 nan 0.000 0.432 240 K N 0.549 120.917 120.400 -0.053 0.000 2.044 240 K HA -0.207 4.114 4.320 0.000 0.000 0.210 240 K C 2.092 178.636 176.600 -0.094 0.000 1.049 240 K CA 1.505 57.736 56.287 -0.093 0.000 0.927 240 K CB -0.110 32.280 32.500 -0.183 0.000 0.713 240 K HN 0.215 nan 8.250 nan 0.000 0.443 241 L N -0.030 121.130 121.223 -0.105 0.000 2.109 241 L HA -0.135 4.206 4.340 0.000 0.000 0.207 241 L C 2.634 179.504 176.870 -0.001 0.000 1.086 241 L CA 1.056 55.855 54.840 -0.068 0.000 0.760 241 L CB -0.529 41.490 42.059 -0.066 0.000 0.910 241 L HN 0.298 nan 8.230 nan 0.000 0.437 242 S N 0.154 115.866 115.700 0.020 0.000 2.343 242 S HA -0.233 4.238 4.470 0.000 0.000 0.219 242 S C 1.843 176.457 174.600 0.023 0.000 1.033 242 S CA 1.740 59.964 58.200 0.041 0.000 1.014 242 S CB -0.069 63.158 63.200 0.046 0.000 0.915 242 S HN 0.416 nan 8.310 nan 0.000 0.435 243 E N 0.467 120.671 120.200 0.008 0.000 2.058 243 E HA -0.179 4.172 4.350 0.000 0.000 0.194 243 E C 2.362 178.967 176.600 0.007 0.000 0.997 243 E CA 1.463 57.866 56.400 0.005 0.000 0.801 243 E CB -0.194 29.507 29.700 0.000 0.000 0.746 243 E HN 0.644 nan 8.360 nan 0.000 0.450 244 Q N -0.855 118.946 119.800 0.002 0.000 2.439 244 Q HA -0.063 4.278 4.340 0.000 0.000 0.211 244 Q C 1.167 177.178 176.000 0.019 0.000 0.978 244 Q CA 0.694 56.502 55.803 0.009 0.000 0.897 244 Q CB 0.231 28.972 28.738 0.004 0.000 0.956 244 Q HN 0.471 nan 8.270 nan 0.000 0.483 245 G N -0.413 108.401 108.800 0.024 0.000 2.157 245 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 245 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 245 G C 0.809 175.737 174.900 0.046 0.000 0.979 245 G CA 0.269 45.391 45.100 0.036 0.000 0.650 245 G HN 0.254 nan 8.290 nan 0.000 0.529 246 V N 1.185 121.121 119.914 0.037 0.000 2.295 246 V HA -0.161 3.959 4.120 0.000 0.000 0.246 246 V C 2.961 179.087 176.094 0.052 0.000 1.049 246 V CA 2.301 64.621 62.300 0.034 0.000 1.024 246 V CB -0.633 31.197 31.823 0.011 0.000 0.648 246 V HN 0.501 nan 8.190 nan 0.000 0.447 247 L N -0.048 121.223 121.223 0.080 0.000 2.013 247 L HA -0.235 4.106 4.340 0.000 0.000 0.212 247 L C 2.389 179.388 176.870 0.215 0.000 1.073 247 L CA 1.837 56.778 54.840 0.168 0.000 0.753 247 L CB -0.877 41.313 42.059 0.218 0.000 0.890 247 L HN 0.364 nan 8.230 nan 0.000 0.432 248 D N -0.139 120.350 120.400 0.148 0.000 2.183 248 D HA -0.162 4.478 4.640 0.000 0.000 0.203 248 D C 2.118 178.512 176.300 0.156 0.000 0.969 248 D CA 1.007 55.091 54.000 0.141 0.000 0.842 248 D CB 0.012 40.866 40.800 0.091 0.000 0.957 248 D HN 0.326 nan 8.370 nan 0.000 0.484 249 K N 0.994 121.469 120.400 0.124 0.000 2.057 249 K HA -0.075 4.246 4.320 0.000 0.000 0.206 249 K C 2.244 178.934 176.600 0.149 0.000 1.050 249 K CA 0.636 56.990 56.287 0.111 0.000 0.935 249 K CB -0.127 32.415 32.500 0.069 0.000 0.715 249 K HN 0.075 nan 8.250 nan 0.000 0.439 250 L N 0.979 122.300 121.223 0.164 0.000 2.083 250 L HA -0.169 4.172 4.340 0.000 0.000 0.209 250 L C 2.644 179.859 176.870 0.575 0.000 1.083 250 L CA 1.252 56.248 54.840 0.259 0.000 0.752 250 L CB -0.415 41.600 42.059 -0.073 0.000 0.899 250 L HN 0.223 nan 8.230 nan 0.000 0.433 251 K N 0.677 121.393 120.400 0.526 0.000 2.002 251 K HA -0.161 4.160 4.320 0.000 0.000 0.209 251 K C 1.921 178.786 176.600 0.441 0.000 1.048 251 K CA 1.570 58.120 56.287 0.438 0.000 0.930 251 K CB -0.092 32.498 32.500 0.150 0.000 0.714 251 K HN 0.202 nan 8.250 nan 0.000 0.438 252 N N 1.036 119.953 118.700 0.363 0.000 2.069 252 N HA -0.209 4.531 4.740 0.000 0.000 0.191 252 N C 1.564 177.224 175.510 0.251 0.000 1.031 252 N CA 1.324 54.592 53.050 0.363 0.000 0.852 252 N CB -0.323 38.320 38.487 0.261 0.000 1.018 252 N HN 0.312 nan 8.380 nan 0.000 0.423 253 K N -0.266 120.227 120.400 0.156 0.000 2.089 253 K HA -0.183 4.137 4.320 0.000 0.000 0.210 253 K C 1.311 177.783 176.600 -0.214 0.000 1.048 253 K CA 1.624 57.854 56.287 -0.095 0.000 0.926 253 K CB -0.121 32.239 32.500 -0.232 0.000 0.714 253 K HN 0.270 nan 8.250 nan 0.000 0.448 254 W N -1.784 119.662 121.300 0.242 0.000 2.993 254 W HA 0.161 4.821 4.660 0.000 0.000 0.290 254 W C 1.831 178.340 176.519 -0.017 0.000 1.203 254 W CA -0.854 56.554 57.345 0.106 0.000 1.582 254 W CB 0.185 29.702 29.460 0.096 0.000 1.033 254 W HN 0.131 nan 8.180 nan 0.000 0.594 255 W N -1.754 119.542 121.300 -0.007 0.000 2.678 255 W HA -0.025 4.636 4.660 0.001 0.000 0.282 255 W C 1.498 177.790 176.519 -0.378 0.000 1.137 255 W CA 0.833 57.965 57.345 -0.356 0.000 1.515 255 W CB -0.692 28.079 29.460 -1.148 0.000 1.101 255 W HN -0.146 nan 8.180 nan 0.000 0.564 256 Y N 0.431 120.951 120.300 0.367 0.000 2.396 256 Y HA -0.007 4.544 4.550 0.000 0.000 0.292 256 Y C 2.073 178.043 175.900 0.117 0.000 1.128 256 Y CA 0.449 58.676 58.100 0.212 0.000 1.194 256 Y CB -1.086 37.483 38.460 0.182 0.000 1.124 256 Y HN -0.200 nan 8.280 nan 0.000 0.543 257 D N 0.428 120.944 120.400 0.194 0.000 2.264 257 D HA -0.090 4.551 4.640 0.000 0.000 0.208 257 D C 0.874 177.195 176.300 0.035 0.000 0.966 257 D CA 1.034 55.083 54.000 0.081 0.000 0.864 257 D CB -0.101 40.709 40.800 0.016 0.000 0.933 257 D HN 0.288 nan 8.370 nan 0.000 0.499 258 K N 0.966 121.389 120.400 0.040 0.000 2.684 258 K HA 0.231 4.551 4.320 0.000 0.000 0.215 258 K C 0.639 177.249 176.600 0.018 0.000 1.073 258 K CA -0.242 56.057 56.287 0.021 0.000 1.197 258 K CB 0.901 33.430 32.500 0.048 0.000 0.955 258 K HN -0.040 nan 8.250 nan 0.000 0.473 259 G N 0.549 109.376 108.800 0.045 0.000 2.400 259 G HA2 0.160 4.120 3.960 0.000 0.000 0.301 259 G HA3 0.160 4.120 3.960 0.000 0.000 0.301 259 G C 0.027 174.933 174.900 0.010 0.000 1.154 259 G CA -0.336 44.785 45.100 0.035 0.000 0.852 259 G HN 0.232 nan 8.290 nan 0.000 0.511 260 E N 0.122 120.314 120.200 -0.013 0.000 2.715 260 E HA 0.108 4.458 4.350 0.000 0.000 0.224 260 E C -0.034 176.563 176.600 -0.004 0.000 0.962 260 E CA -0.079 56.313 56.400 -0.013 0.000 1.145 260 E CB 0.944 30.623 29.700 -0.034 0.000 1.083 260 E HN 0.354 nan 8.360 nan 0.000 0.506 261 c N 1.324 119.929 118.600 0.007 0.000 2.859 261 c HA 0.530 5.100 4.570 0.000 0.000 0.256 261 c C 1.064 175.167 174.090 0.023 0.000 1.660 261 c CA -0.246 56.090 56.329 0.012 0.000 1.755 261 c CB -0.639 41.877 42.510 0.010 0.000 3.127 261 c HN 0.605 nan 8.230 nan 0.000 0.494 262 G N 0.000 108.814 108.800 0.024 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 45.116 45.100 0.027 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925