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 3nll_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMADEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIANI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 0.963 121.408 120.400 0.075 0.000 2.498 2 K HA 0.781 5.100 4.320 -0.001 0.000 0.254 2 K C -1.859 174.831 176.600 0.149 0.000 0.933 2 K CA -0.521 55.826 56.287 0.100 0.000 0.806 2 K CB 2.880 35.436 32.500 0.094 0.000 1.301 2 K HN 0.483 nan 8.250 nan 0.000 0.432 3 I N 2.668 123.349 120.570 0.185 0.000 2.418 3 I HA 0.313 4.482 4.170 -0.001 0.000 0.287 3 I C -0.776 175.543 176.117 0.337 0.000 1.008 3 I CA -1.139 60.338 61.300 0.295 0.000 1.104 3 I CB 1.952 40.123 38.000 0.286 0.000 1.264 3 I HN 0.282 nan 8.210 nan 0.000 0.438 4 V N 7.886 128.016 119.914 0.360 0.000 2.555 4 V HA 0.720 4.839 4.120 -0.001 0.000 0.302 4 V C -1.421 174.902 176.094 0.381 0.000 1.038 4 V CA -0.171 62.259 62.300 0.217 0.000 0.887 4 V CB 1.595 33.407 31.823 -0.019 0.000 0.991 4 V HN 0.700 nan 8.190 nan 0.000 0.434 5 Y N 3.254 123.709 120.300 0.257 0.000 2.689 5 Y HA 0.850 5.399 4.550 -0.001 0.000 0.333 5 Y C -1.543 174.499 175.900 0.237 0.000 1.190 5 Y CA -1.911 56.331 58.100 0.236 0.000 1.063 5 Y CB 1.305 39.880 38.460 0.191 0.000 1.294 5 Y HN 0.845 nan 8.280 nan 0.000 0.466 6 W N 1.497 122.874 121.300 0.129 0.000 2.883 6 W HA 0.733 5.392 4.660 -0.001 0.000 0.335 6 W C -1.562 175.053 176.519 0.159 0.000 1.083 6 W CA -0.748 56.641 57.345 0.074 0.000 1.233 6 W CB 2.330 31.807 29.460 0.029 0.000 1.412 6 W HN 0.727 nan 8.180 nan 0.000 0.490 7 S N 3.171 118.315 115.700 -0.926 0.000 2.614 7 S HA 0.472 4.941 4.470 -0.001 0.000 0.275 7 S C 0.375 174.210 174.600 -1.276 0.000 1.161 7 S CA 0.013 57.740 58.200 -0.788 0.000 0.969 7 S CB 1.113 64.169 63.200 -0.240 0.000 1.059 7 S HN 0.878 nan 8.310 nan 0.000 0.482 8 G N 1.570 109.728 108.800 -1.070 0.000 2.539 8 G HA2 0.076 4.035 3.960 -0.001 0.000 0.215 8 G HA3 0.076 4.035 3.960 -0.001 0.000 0.215 8 G C 1.063 175.828 174.900 -0.226 0.000 1.141 8 G CA 1.025 45.787 45.100 -0.564 0.000 0.806 8 G HN 0.926 nan 8.290 nan 0.000 0.533 9 T N -4.718 109.726 114.554 -0.184 0.000 3.058 9 T HA 0.431 4.780 4.350 -0.001 0.000 0.278 9 T C 1.562 176.197 174.700 -0.110 0.000 0.974 9 T CA 0.907 62.944 62.100 -0.106 0.000 0.893 9 T CB 0.673 69.506 68.868 -0.059 0.000 1.138 9 T HN 1.297 nan 8.240 nan 0.000 0.529 10 G N 1.518 110.230 108.800 -0.147 0.000 2.179 10 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 10 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 10 G C 0.702 175.535 174.900 -0.112 0.000 0.990 10 G CA 0.276 45.301 45.100 -0.124 0.000 0.646 10 G HN 0.546 nan 8.290 nan 0.000 0.517 11 N N -0.023 118.617 118.700 -0.100 0.000 2.106 11 N HA -0.060 4.679 4.740 -0.001 0.000 0.188 11 N C 2.161 177.641 175.510 -0.050 0.000 1.029 11 N CA 1.693 54.700 53.050 -0.072 0.000 0.848 11 N CB -0.159 38.287 38.487 -0.069 0.000 1.007 11 N HN 0.348 nan 8.380 nan 0.000 0.423 12 T N 0.631 115.158 114.554 -0.045 0.000 2.821 12 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 12 T C 1.648 176.287 174.700 -0.101 0.000 1.046 12 T CA 0.876 62.993 62.100 0.029 0.000 1.139 12 T CB -0.170 68.721 68.868 0.038 0.000 0.871 12 T HN 0.324 nan 8.240 nan 0.000 0.454 13 E N 1.239 121.267 120.200 -0.287 0.000 2.058 13 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 13 E C 2.260 178.659 176.600 -0.336 0.000 0.997 13 E CA 1.197 57.246 56.400 -0.585 0.000 0.801 13 E CB -0.054 29.439 29.700 -0.346 0.000 0.746 13 E HN 0.375 nan 8.360 nan 0.000 0.450 14 K N -0.054 120.241 120.400 -0.174 0.000 2.057 14 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 14 K C 2.221 178.762 176.600 -0.097 0.000 1.049 14 K CA 1.587 57.806 56.287 -0.114 0.000 0.931 14 K CB -0.056 32.399 32.500 -0.075 0.000 0.714 14 K HN 0.193 nan 8.250 nan 0.000 0.440 15 M N 0.095 119.662 119.600 -0.056 0.000 2.108 15 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 15 M C 2.336 178.534 176.300 -0.171 0.000 1.066 15 M CA 1.744 57.017 55.300 -0.044 0.000 1.107 15 M CB -0.310 32.362 32.600 0.120 0.000 1.356 15 M HN 0.259 nan 8.290 nan 0.000 0.406 16 A N 1.091 123.821 122.820 -0.150 0.000 1.933 16 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 16 A C 1.947 179.434 177.584 -0.160 0.000 1.175 16 A CA 2.014 53.923 52.037 -0.214 0.000 0.628 16 A CB -0.868 18.041 19.000 -0.151 0.000 0.814 16 A HN 0.716 nan 8.150 nan 0.000 0.444 17 E N -0.168 119.947 120.200 -0.142 0.000 2.152 17 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 17 E C 1.826 178.383 176.600 -0.072 0.000 0.983 17 E CA 0.960 57.309 56.400 -0.085 0.000 0.818 17 E CB -0.425 29.232 29.700 -0.073 0.000 0.758 17 E HN 0.569 nan 8.360 nan 0.000 0.467 18 L N 0.759 121.932 121.223 -0.083 0.000 2.109 18 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 18 L C 2.580 179.411 176.870 -0.066 0.000 1.086 18 L CA 0.751 55.554 54.840 -0.062 0.000 0.760 18 L CB -0.250 41.776 42.059 -0.054 0.000 0.910 18 L HN 0.166 nan 8.230 nan 0.000 0.437 19 I N -0.062 120.441 120.570 -0.112 0.000 2.179 19 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 19 I C 2.820 178.889 176.117 -0.079 0.000 1.088 19 I CA 1.196 62.432 61.300 -0.108 0.000 1.357 19 I CB -0.493 37.359 38.000 -0.247 0.000 1.051 19 I HN 0.203 nan 8.210 nan 0.000 0.409 20 A N 0.917 123.694 122.820 -0.072 0.000 1.908 20 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 20 A C 2.388 179.955 177.584 -0.029 0.000 1.181 20 A CA 2.152 54.167 52.037 -0.035 0.000 0.627 20 A CB -0.611 18.380 19.000 -0.014 0.000 0.818 20 A HN 0.398 nan 8.150 nan 0.000 0.445 21 K N -0.609 119.772 120.400 -0.031 0.000 2.063 21 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 21 K C 1.996 178.582 176.600 -0.023 0.000 1.048 21 K CA 1.579 57.852 56.287 -0.023 0.000 0.928 21 K CB -0.574 31.912 32.500 -0.024 0.000 0.713 21 K HN 0.375 nan 8.250 nan 0.000 0.442 22 G N 1.203 109.986 108.800 -0.027 0.000 2.418 22 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 22 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 22 G C 1.498 176.378 174.900 -0.033 0.000 1.158 22 G CA 0.904 45.988 45.100 -0.026 0.000 0.771 22 G HN 0.278 nan 8.290 nan 0.000 0.545 23 I N 0.476 121.022 120.570 -0.040 0.000 2.226 23 I HA -0.118 4.051 4.170 -0.001 0.000 0.245 23 I C 2.646 178.748 176.117 -0.025 0.000 1.100 23 I CA 0.790 62.066 61.300 -0.039 0.000 1.374 23 I CB -0.159 37.817 38.000 -0.039 0.000 1.057 23 I HN 0.145 nan 8.210 nan 0.000 0.413 24 I N 0.499 121.058 120.570 -0.019 0.000 2.226 24 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 24 I C 2.362 178.472 176.117 -0.013 0.000 1.100 24 I CA 1.467 62.760 61.300 -0.012 0.000 1.374 24 I CB -0.431 37.564 38.000 -0.009 0.000 1.057 24 I HN 0.241 nan 8.210 nan 0.000 0.413 25 E N 0.369 120.560 120.200 -0.014 0.000 2.209 25 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 25 E C 1.998 178.590 176.600 -0.013 0.000 0.993 25 E CA 1.151 57.544 56.400 -0.012 0.000 0.819 25 E CB -0.042 29.651 29.700 -0.012 0.000 0.745 25 E HN 0.354 nan 8.360 nan 0.000 0.477 26 S N -0.932 114.758 115.700 -0.017 0.000 2.603 26 S HA 0.109 4.578 4.470 -0.001 0.000 0.220 26 S C 1.185 175.776 174.600 -0.015 0.000 0.967 26 S CA 0.557 58.746 58.200 -0.018 0.000 0.920 26 S CB 0.724 63.908 63.200 -0.025 0.000 0.773 26 S HN 0.516 nan 8.310 nan 0.000 0.529 27 G N 1.335 110.127 108.800 -0.013 0.000 2.144 27 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 27 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 27 G C -0.139 174.756 174.900 -0.009 0.000 0.988 27 G CA -0.323 44.771 45.100 -0.010 0.000 0.659 27 G HN 0.452 nan 8.290 nan 0.000 0.522 28 K N -0.228 120.166 120.400 -0.010 0.000 2.258 28 K HA 0.589 4.908 4.320 -0.001 0.000 0.236 28 K C -1.101 175.497 176.600 -0.004 0.000 1.008 28 K CA -0.896 55.386 56.287 -0.008 0.000 0.869 28 K CB 1.488 33.981 32.500 -0.012 0.000 1.171 28 K HN 0.088 nan 8.250 nan 0.000 0.447 29 D N 0.651 121.051 120.400 0.000 0.000 2.163 29 D HA 0.431 5.070 4.640 -0.001 0.000 0.248 29 D C -1.383 174.924 176.300 0.010 0.000 1.035 29 D CA -0.507 53.496 54.000 0.006 0.000 0.872 29 D CB 1.240 42.045 40.800 0.008 0.000 1.183 29 D HN 0.236 nan 8.370 nan 0.000 0.445 30 V N 1.489 121.412 119.914 0.015 0.000 2.971 30 V HA 0.597 4.716 4.120 -0.001 0.000 0.309 30 V C -0.940 175.177 176.094 0.037 0.000 1.130 30 V CA -1.177 61.139 62.300 0.026 0.000 0.964 30 V CB 1.948 33.784 31.823 0.022 0.000 1.029 30 V HN 0.588 nan 8.190 nan 0.000 0.427 31 N N 0.809 119.541 118.700 0.054 0.000 2.354 31 N HA 0.634 5.373 4.740 -0.001 0.000 0.287 31 N C -0.516 175.053 175.510 0.098 0.000 1.016 31 N CA -0.641 52.447 53.050 0.063 0.000 0.871 31 N CB 2.002 40.521 38.487 0.054 0.000 1.299 31 N HN 0.951 nan 8.380 nan 0.000 0.482 32 T N -0.288 114.338 114.554 0.120 0.000 2.806 32 T HA 0.661 5.010 4.350 -0.001 0.000 0.290 32 T C -0.053 174.766 174.700 0.199 0.000 0.966 32 T CA -0.530 61.696 62.100 0.211 0.000 1.060 32 T CB 0.111 69.120 68.868 0.234 0.000 0.927 32 T HN 0.334 nan 8.240 nan 0.000 0.485 33 I N 2.662 123.339 120.570 0.178 0.000 2.499 33 I HA 0.346 4.515 4.170 -0.001 0.000 0.288 33 I C -0.091 175.866 176.117 -0.268 0.000 1.048 33 I CA -1.043 60.258 61.300 0.001 0.000 1.062 33 I CB 2.067 40.058 38.000 -0.016 0.000 1.238 33 I HN 0.644 nan 8.210 nan 0.000 0.426 34 N N 3.318 121.783 118.700 -0.392 0.000 2.513 34 N HA 0.143 4.883 4.740 -0.001 0.000 0.268 34 N C 1.252 176.531 175.510 -0.384 0.000 1.180 34 N CA -0.386 52.254 53.050 -0.684 0.000 0.948 34 N CB 1.458 39.709 38.487 -0.392 0.000 1.083 34 N HN 0.508 nan 8.380 nan 0.000 0.455 35 V N 1.007 120.719 119.914 -0.336 0.000 2.439 35 V HA -0.292 3.827 4.120 -0.001 0.000 0.253 35 V C 1.952 177.929 176.094 -0.194 0.000 1.074 35 V CA 2.108 64.226 62.300 -0.303 0.000 1.076 35 V CB -1.488 30.249 31.823 -0.143 0.000 0.664 35 V HN 0.774 nan 8.190 nan 0.000 0.461 36 S N 0.332 115.980 115.700 -0.087 0.000 2.442 36 S HA -0.170 4.300 4.470 -0.001 0.000 0.236 36 S C 1.294 175.861 174.600 -0.056 0.000 1.007 36 S CA 1.370 59.547 58.200 -0.038 0.000 0.965 36 S CB -0.502 62.703 63.200 0.009 0.000 0.773 36 S HN 0.722 nan 8.310 nan 0.000 0.504 37 D N 0.855 121.204 120.400 -0.086 0.000 2.395 37 D HA 0.285 4.924 4.640 -0.001 0.000 0.213 37 D C 0.158 176.418 176.300 -0.067 0.000 1.110 37 D CA -0.094 53.869 54.000 -0.061 0.000 0.835 37 D CB 0.578 41.348 40.800 -0.050 0.000 0.965 37 D HN 0.306 nan 8.370 nan 0.000 0.505 38 V N 1.437 121.286 119.914 -0.109 0.000 2.775 38 V HA 0.131 4.250 4.120 -0.001 0.000 0.299 38 V C 0.041 176.117 176.094 -0.030 0.000 1.062 38 V CA -0.464 61.779 62.300 -0.096 0.000 1.063 38 V CB 1.547 33.239 31.823 -0.217 0.000 0.994 38 V HN 0.058 nan 8.190 nan 0.000 0.483 39 N N 6.195 124.898 118.700 0.005 0.000 2.476 39 N HA 0.194 4.933 4.740 -0.001 0.000 0.257 39 N C 0.825 176.370 175.510 0.058 0.000 0.970 39 N CA -0.717 52.350 53.050 0.028 0.000 0.938 39 N CB 1.271 39.770 38.487 0.021 0.000 1.144 39 N HN 0.602 nan 8.380 nan 0.000 0.500 40 I N 2.669 123.287 120.570 0.080 0.000 2.118 40 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 40 I C 1.600 177.755 176.117 0.064 0.000 1.070 40 I CA 1.409 62.770 61.300 0.102 0.000 1.327 40 I CB -0.781 37.268 38.000 0.081 0.000 1.034 40 I HN 0.591 nan 8.210 nan 0.000 0.405 41 D N 0.750 121.174 120.400 0.039 0.000 2.133 41 D HA -0.209 4.430 4.640 -0.001 0.000 0.195 41 D C 2.049 178.367 176.300 0.031 0.000 0.997 41 D CA 1.339 55.355 54.000 0.027 0.000 0.840 41 D CB -0.178 40.633 40.800 0.018 0.000 0.947 41 D HN 0.533 nan 8.370 nan 0.000 0.452 42 E N 0.310 120.530 120.200 0.035 0.000 2.208 42 E HA -0.042 4.307 4.350 -0.001 0.000 0.193 42 E C 2.304 178.932 176.600 0.046 0.000 0.988 42 E CA -0.041 56.380 56.400 0.034 0.000 0.828 42 E CB 0.087 29.805 29.700 0.030 0.000 0.763 42 E HN 0.244 nan 8.360 nan 0.000 0.478 43 L N 0.736 121.997 121.223 0.064 0.000 2.056 43 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 43 L C 1.672 178.585 176.870 0.073 0.000 1.078 43 L CA 0.711 55.603 54.840 0.087 0.000 0.749 43 L CB 0.012 42.155 42.059 0.141 0.000 0.901 43 L HN 0.212 nan 8.230 nan 0.000 0.433 44 L N 0.018 121.274 121.223 0.055 0.000 2.633 44 L HA -0.106 4.233 4.340 -0.001 0.000 0.235 44 L C 1.753 178.640 176.870 0.028 0.000 1.163 44 L CA 1.023 55.884 54.840 0.035 0.000 0.859 44 L CB -1.735 40.334 42.059 0.017 0.000 0.973 44 L HN 0.293 nan 8.230 nan 0.000 0.451 45 N N -0.704 118.015 118.700 0.031 0.000 2.392 45 N HA -0.030 4.709 4.740 -0.001 0.000 0.177 45 N C 0.543 176.069 175.510 0.026 0.000 1.066 45 N CA 0.180 53.244 53.050 0.024 0.000 0.895 45 N CB 0.476 38.977 38.487 0.023 0.000 0.988 45 N HN 0.287 nan 8.380 nan 0.000 0.457 46 E N 0.564 120.786 120.200 0.036 0.000 2.383 46 E HA -0.039 4.310 4.350 -0.001 0.000 0.264 46 E C 0.278 176.896 176.600 0.031 0.000 1.050 46 E CA 0.131 56.553 56.400 0.038 0.000 0.896 46 E CB 1.038 30.771 29.700 0.055 0.000 0.982 46 E HN 0.120 nan 8.360 nan 0.000 0.424 47 D N 0.977 121.391 120.400 0.025 0.000 2.183 47 D HA 0.070 4.709 4.640 -0.001 0.000 0.205 47 D C 0.120 176.433 176.300 0.022 0.000 0.962 47 D CA 0.647 54.657 54.000 0.018 0.000 0.849 47 D CB 0.391 41.197 40.800 0.009 0.000 0.978 47 D HN 0.316 nan 8.370 nan 0.000 0.488 48 I N 1.611 122.197 120.570 0.027 0.000 2.406 48 I HA 0.201 4.371 4.170 -0.001 0.000 0.290 48 I C -0.898 175.259 176.117 0.066 0.000 0.999 48 I CA -0.920 60.401 61.300 0.034 0.000 1.124 48 I CB 2.148 40.155 38.000 0.013 0.000 1.289 48 I HN -0.160 nan 8.210 nan 0.000 0.441 49 L N 7.250 128.525 121.223 0.086 0.000 2.265 49 L HA 0.507 4.846 4.340 -0.001 0.000 0.289 49 L C -0.135 176.844 176.870 0.181 0.000 1.033 49 L CA -0.320 54.604 54.840 0.140 0.000 0.814 49 L CB 1.165 43.309 42.059 0.141 0.000 1.203 49 L HN 0.494 nan 8.230 nan 0.000 0.423 50 I N 5.187 125.901 120.570 0.241 0.000 2.330 50 I HA 0.317 4.486 4.170 -0.001 0.000 0.286 50 I C -0.664 175.764 176.117 0.518 0.000 1.025 50 I CA -0.513 60.996 61.300 0.348 0.000 1.197 50 I CB 1.160 39.330 38.000 0.283 0.000 1.358 50 I HN 0.203 nan 8.210 nan 0.000 0.467 51 L N 5.666 127.199 121.223 0.517 0.000 2.346 51 L HA 0.818 5.157 4.340 -0.001 0.000 0.276 51 L C 0.349 177.324 176.870 0.176 0.000 1.006 51 L CA -0.604 54.551 54.840 0.524 0.000 0.817 51 L CB 1.489 43.932 42.059 0.641 0.000 1.272 51 L HN 0.600 nan 8.230 nan 0.000 0.421 52 G N 0.598 109.273 108.800 -0.209 0.000 2.620 52 G HA2 0.639 4.598 3.960 -0.001 0.000 0.301 52 G HA3 0.639 4.598 3.960 -0.001 0.000 0.301 52 G C -1.818 172.765 174.900 -0.530 0.000 1.347 52 G CA -0.522 43.965 45.100 -1.023 0.000 0.971 52 G HN 0.722 nan 8.290 nan 0.000 0.488 53 C N 1.461 120.509 119.300 -0.420 0.000 3.199 53 C HA 0.721 5.180 4.460 -0.001 0.000 0.392 53 C C 0.459 175.463 174.990 0.023 0.000 1.050 53 C CA -0.245 58.536 59.018 -0.395 0.000 1.222 53 C CB 0.669 27.668 27.740 -1.235 0.000 1.595 53 C HN 1.313 nan 8.230 nan 0.000 0.560 54 S N 3.875 119.588 115.700 0.022 0.000 2.608 54 S HA 0.634 5.103 4.470 -0.001 0.000 0.261 54 S C 0.246 174.514 174.600 -0.553 0.000 1.314 54 S CA 0.161 58.270 58.200 -0.152 0.000 0.992 54 S CB 1.027 64.185 63.200 -0.070 0.000 0.935 54 S HN 1.994 nan 8.310 nan 0.000 0.564 55 A N 2.659 124.780 122.820 -1.164 0.000 2.354 55 A HA 0.570 4.889 4.320 -0.001 0.000 0.281 55 A C 0.178 177.385 177.584 -0.628 0.000 1.174 55 A CA -0.576 50.635 52.037 -1.377 0.000 0.828 55 A CB -0.318 17.703 19.000 -1.630 0.000 1.099 55 A HN 0.749 nan 8.150 nan 0.000 0.516 56 M N 1.441 120.802 119.600 -0.398 0.000 2.753 56 M HA 0.552 5.031 4.480 -0.001 0.000 0.299 56 M C 0.554 176.778 176.300 -0.126 0.000 1.219 56 M CA -0.796 54.372 55.300 -0.219 0.000 0.900 56 M CB 1.341 33.823 32.600 -0.197 0.000 1.628 56 M HN 0.733 nan 8.290 nan 0.000 0.502 57 A N 1.275 124.075 122.820 -0.033 0.000 2.451 57 A HA 0.286 4.605 4.320 -0.001 0.000 0.266 57 A C -0.549 177.048 177.584 0.022 0.000 1.119 57 A CA -0.055 52.006 52.037 0.040 0.000 0.786 57 A CB -0.326 18.727 19.000 0.088 0.000 1.061 57 A HN 0.657 nan 8.150 nan 0.000 0.503 58 D N 2.855 123.279 120.400 0.041 0.000 2.453 58 D HA 0.270 4.909 4.640 -0.001 0.000 0.238 58 D C -0.442 175.893 176.300 0.058 0.000 1.088 58 D CA 0.139 54.184 54.000 0.074 0.000 0.854 58 D CB 1.014 41.873 40.800 0.097 0.000 1.076 58 D HN 0.602 nan 8.370 nan 0.000 0.533 59 E N -0.065 120.151 120.200 0.026 0.000 2.320 59 E HA -0.152 4.197 4.350 -0.001 0.000 0.234 59 E C -0.176 176.507 176.600 0.139 0.000 1.183 59 E CA 0.461 56.910 56.400 0.080 0.000 0.713 59 E CB -1.622 28.149 29.700 0.119 0.000 1.226 59 E HN 0.407 nan 8.360 nan 0.000 0.382 60 V N -3.665 116.288 119.914 0.066 0.000 3.141 60 V HA 0.659 4.778 4.120 -0.001 0.000 0.312 60 V C 0.735 176.855 176.094 0.043 0.000 1.157 60 V CA -1.330 61.012 62.300 0.070 0.000 1.041 60 V CB 2.291 34.123 31.823 0.015 0.000 1.071 60 V HN 0.129 nan 8.190 nan 0.000 0.441 61 L N 1.427 122.665 121.223 0.025 0.000 2.452 61 L HA 0.358 4.697 4.340 -0.001 0.000 0.267 61 L C 0.943 177.740 176.870 -0.121 0.000 1.188 61 L CA -0.068 54.749 54.840 -0.039 0.000 0.821 61 L CB 0.525 42.564 42.059 -0.034 0.000 1.102 61 L HN 0.821 nan 8.230 nan 0.000 0.470 62 E N 2.139 122.189 120.200 -0.249 0.000 2.465 62 E HA -0.089 4.260 4.350 -0.001 0.000 0.260 62 E C 0.356 176.781 176.600 -0.291 0.000 0.980 62 E CA 0.412 56.531 56.400 -0.468 0.000 0.927 62 E CB 0.827 29.862 29.700 -1.109 0.000 0.934 62 E HN 0.565 nan 8.360 nan 0.000 0.459 63 E N 1.878 121.922 120.200 -0.260 0.000 2.122 63 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 63 E C 1.754 178.277 176.600 -0.129 0.000 0.977 63 E CA 1.116 57.427 56.400 -0.149 0.000 0.820 63 E CB 0.104 29.741 29.700 -0.105 0.000 0.770 63 E HN 0.589 nan 8.360 nan 0.000 0.462 64 S N 0.112 115.710 115.700 -0.170 0.000 2.470 64 S HA -0.003 4.467 4.470 -0.001 0.000 0.225 64 S C 1.569 176.126 174.600 -0.071 0.000 1.006 64 S CA 0.625 58.766 58.200 -0.098 0.000 0.934 64 S CB 0.178 63.336 63.200 -0.070 0.000 0.778 64 S HN 0.165 nan 8.310 nan 0.000 0.517 65 E N -0.977 119.151 120.200 -0.120 0.000 2.713 65 E HA 0.290 4.639 4.350 -0.001 0.000 0.201 65 E C 1.321 177.947 176.600 0.045 0.000 0.935 65 E CA -0.039 56.350 56.400 -0.018 0.000 1.273 65 E CB -0.280 29.457 29.700 0.061 0.000 1.221 65 E HN 0.366 nan 8.360 nan 0.000 0.547 66 F N 2.833 122.690 119.950 -0.155 0.000 2.084 66 F HA -0.114 4.413 4.527 -0.001 0.000 0.296 66 F C 2.363 178.204 175.800 0.069 0.000 1.111 66 F CA 1.897 59.901 58.000 0.008 0.000 1.224 66 F CB 0.187 39.150 39.000 -0.061 0.000 0.991 66 F HN -0.034 nan 8.300 nan 0.000 0.471 67 E N -0.035 120.215 120.200 0.082 0.000 2.058 67 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 67 E C -0.607 175.964 176.600 -0.047 0.000 0.997 67 E CA 1.462 57.862 56.400 0.001 0.000 0.801 67 E CB -1.023 28.677 29.700 0.001 0.000 0.746 67 E HN 0.234 nan 8.360 nan 0.000 0.450 68 P HA -0.159 nan 4.420 nan 0.000 0.216 68 P C 1.085 178.369 177.300 -0.026 0.000 1.150 68 P CA 1.074 64.162 63.100 -0.021 0.000 0.837 68 P CB -0.180 31.520 31.700 0.001 0.000 0.786 69 F N 0.167 120.015 119.950 -0.169 0.000 2.113 69 F HA -0.161 4.365 4.527 -0.001 0.000 0.297 69 F C 1.847 177.518 175.800 -0.215 0.000 1.103 69 F CA 1.397 59.276 58.000 -0.202 0.000 1.248 69 F CB -0.864 37.968 39.000 -0.278 0.000 0.999 69 F HN -0.253 nan 8.300 nan 0.000 0.475 70 I N 0.972 121.179 120.570 -0.604 0.000 2.179 70 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 70 I C 2.358 178.268 176.117 -0.345 0.000 1.088 70 I CA 1.526 62.498 61.300 -0.547 0.000 1.357 70 I CB -1.493 36.384 38.000 -0.204 0.000 1.051 70 I HN 0.313 nan 8.210 nan 0.000 0.409 71 E N 0.324 120.395 120.200 -0.214 0.000 2.110 71 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 71 E C 2.121 178.583 176.600 -0.230 0.000 0.988 71 E CA 1.138 57.433 56.400 -0.175 0.000 0.804 71 E CB -0.038 29.610 29.700 -0.087 0.000 0.745 71 E HN 0.460 nan 8.360 nan 0.000 0.458 72 E N 0.668 120.733 120.200 -0.224 0.000 2.051 72 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 72 E C 2.162 178.619 176.600 -0.238 0.000 0.991 72 E CA 1.421 57.709 56.400 -0.187 0.000 0.799 72 E CB -0.097 29.532 29.700 -0.118 0.000 0.748 72 E HN 0.416 nan 8.360 nan 0.000 0.449 73 I N -0.819 119.538 120.570 -0.355 0.000 3.251 73 I HA -0.042 4.127 4.170 -0.001 0.000 0.277 73 I C 2.186 178.097 176.117 -0.343 0.000 1.268 73 I CA 0.829 61.933 61.300 -0.326 0.000 1.449 73 I CB -0.200 37.557 38.000 -0.405 0.000 1.083 73 I HN -0.002 nan 8.210 nan 0.000 0.464 74 S N 1.952 117.363 115.700 -0.481 0.000 2.392 74 S HA -0.269 4.200 4.470 -0.001 0.000 0.232 74 S C 2.006 176.261 174.600 -0.576 0.000 1.041 74 S CA 2.163 59.866 58.200 -0.828 0.000 1.026 74 S CB -1.722 60.668 63.200 -1.349 0.000 0.845 74 S HN 0.739 nan 8.310 nan 0.000 0.465 75 T N -1.312 113.029 114.554 -0.356 0.000 3.113 75 T HA 0.269 4.618 4.350 -0.001 0.000 0.256 75 T C 1.116 175.733 174.700 -0.138 0.000 1.131 75 T CA 0.281 62.255 62.100 -0.212 0.000 1.074 75 T CB -0.241 68.534 68.868 -0.154 0.000 0.944 75 T HN 0.577 nan 8.240 nan 0.000 0.516 76 K N 0.991 121.307 120.400 -0.140 0.000 2.387 76 K HA 0.420 4.739 4.320 -0.001 0.000 0.203 76 K C 1.121 177.682 176.600 -0.066 0.000 1.030 76 K CA -0.053 56.182 56.287 -0.086 0.000 1.099 76 K CB 0.362 32.816 32.500 -0.076 0.000 0.863 76 K HN 0.560 nan 8.250 nan 0.000 0.529 77 I N -3.241 117.285 120.570 -0.074 0.000 4.025 77 I HA 0.218 4.387 4.170 -0.001 0.000 0.336 77 I C 0.379 176.497 176.117 0.000 0.000 1.390 77 I CA -0.611 60.671 61.300 -0.031 0.000 1.099 77 I CB 0.850 38.833 38.000 -0.028 0.000 1.049 77 I HN -0.173 nan 8.210 nan 0.000 0.394 78 S N 1.954 117.652 115.700 -0.004 0.000 2.544 78 S HA 0.348 4.817 4.470 -0.001 0.000 0.290 78 S C 1.480 176.087 174.600 0.012 0.000 1.276 78 S CA 1.165 59.374 58.200 0.016 0.000 1.075 78 S CB -0.009 63.195 63.200 0.008 0.000 0.849 78 S HN 0.991 nan 8.310 nan 0.000 0.494 79 G N 4.415 113.225 108.800 0.017 0.000 2.253 79 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.251 79 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.251 79 G C 0.063 174.969 174.900 0.011 0.000 0.998 79 G CA 0.167 45.273 45.100 0.011 0.000 0.621 79 G HN 0.671 nan 8.290 nan 0.000 0.524 80 K N 0.968 121.377 120.400 0.015 0.000 2.258 80 K HA 0.394 4.713 4.320 -0.001 0.000 0.264 80 K C 0.514 177.124 176.600 0.017 0.000 1.007 80 K CA -0.103 56.194 56.287 0.017 0.000 0.941 80 K CB 0.788 33.301 32.500 0.022 0.000 0.966 80 K HN 0.331 nan 8.250 nan 0.000 0.480 81 K N 0.970 121.379 120.400 0.016 0.000 2.205 81 K HA 0.338 4.657 4.320 -0.001 0.000 0.279 81 K C -0.559 176.055 176.600 0.023 0.000 1.027 81 K CA -0.505 55.789 56.287 0.011 0.000 0.932 81 K CB 1.196 33.697 32.500 0.003 0.000 1.032 81 K HN 0.171 nan 8.250 nan 0.000 0.466 82 V N 1.665 121.589 119.914 0.017 0.000 2.789 82 V HA 0.643 4.762 4.120 -0.001 0.000 0.311 82 V C -1.055 175.059 176.094 0.033 0.000 1.073 82 V CA -0.906 61.413 62.300 0.032 0.000 0.921 82 V CB 1.931 33.759 31.823 0.008 0.000 1.009 82 V HN 0.890 nan 8.190 nan 0.000 0.426 83 A N 5.067 127.941 122.820 0.090 0.000 2.343 83 A HA 0.895 5.214 4.320 -0.001 0.000 0.308 83 A C -1.497 176.255 177.584 0.279 0.000 1.092 83 A CA -0.467 51.669 52.037 0.165 0.000 0.751 83 A CB 1.074 20.131 19.000 0.094 0.000 1.203 83 A HN 0.564 nan 8.150 nan 0.000 0.452 84 L N 2.554 123.927 121.223 0.250 0.000 2.334 84 L HA 0.848 5.187 4.340 -0.001 0.000 0.273 84 L C -0.405 176.639 176.870 0.291 0.000 1.013 84 L CA -0.464 54.461 54.840 0.141 0.000 0.816 84 L CB 0.738 42.618 42.059 -0.299 0.000 1.278 84 L HN 0.818 nan 8.230 nan 0.000 0.431 85 F N -0.878 119.127 119.950 0.092 0.000 2.686 85 F HA 0.930 5.456 4.527 -0.002 0.000 0.311 85 F C -0.245 175.661 175.800 0.175 0.000 1.128 85 F CA -0.912 57.098 58.000 0.016 0.000 0.946 85 F CB 1.996 40.995 39.000 -0.001 0.000 1.336 85 F HN 0.652 nan 8.300 nan 0.000 0.457 86 G N 0.223 109.201 108.800 0.296 0.000 2.355 86 G HA2 0.485 4.444 3.960 -0.001 0.000 0.296 86 G HA3 0.485 4.444 3.960 -0.001 0.000 0.296 86 G C -2.236 172.949 174.900 0.475 0.000 1.507 86 G CA -0.409 44.908 45.100 0.362 0.000 0.823 86 G HN 0.951 nan 8.290 nan 0.000 0.569 87 S N -0.814 115.058 115.700 0.287 0.000 2.593 87 S HA 0.904 5.373 4.470 -0.001 0.000 0.297 87 S C -0.624 173.959 174.600 -0.027 0.000 1.112 87 S CA -0.547 57.748 58.200 0.159 0.000 1.043 87 S CB 0.915 64.126 63.200 0.019 0.000 1.054 87 S HN 1.541 nan 8.310 nan 0.000 0.516 88 Y N 0.380 120.524 120.300 -0.260 0.000 2.644 88 Y HA 0.844 5.394 4.550 -0.000 0.000 0.338 88 Y C 0.444 176.129 175.900 -0.358 0.000 1.119 88 Y CA -0.626 57.159 58.100 -0.525 0.000 1.060 88 Y CB 0.609 38.696 38.460 -0.621 0.000 1.294 88 Y HN 0.611 nan 8.280 nan 0.000 0.472 89 G N 0.131 108.600 108.800 -0.551 0.000 2.534 89 G HA2 0.101 4.060 3.960 -0.001 0.000 0.224 89 G HA3 0.101 4.060 3.960 -0.001 0.000 0.224 89 G C 0.053 174.814 174.900 -0.232 0.000 1.822 89 G CA 0.007 44.838 45.100 -0.449 0.000 0.805 89 G HN 0.952 nan 8.290 nan 0.000 0.649 90 W N 1.611 122.909 121.300 -0.003 0.000 3.077 90 W HA 0.576 5.234 4.660 -0.003 0.000 0.266 90 W C 0.976 177.574 176.519 0.131 0.000 1.300 90 W CA -0.421 56.950 57.345 0.043 0.000 1.586 90 W CB -0.424 29.046 29.460 0.016 0.000 1.103 90 W HN 0.342 nan 8.180 nan 0.000 0.652 91 G N 1.573 110.370 108.800 -0.005 0.000 2.516 91 G HA2 0.229 4.189 3.960 -0.001 0.000 0.276 91 G HA3 0.229 4.189 3.960 -0.001 0.000 0.276 91 G C -0.290 174.735 174.900 0.209 0.000 1.390 91 G CA 0.246 45.422 45.100 0.127 0.000 1.050 91 G HN 0.223 nan 8.290 nan 0.000 0.519 92 D N -3.589 116.863 120.400 0.086 0.000 2.501 92 D HA 0.341 4.980 4.640 -0.001 0.000 0.224 92 D C 1.212 177.435 176.300 -0.129 0.000 1.202 92 D CA 0.434 54.446 54.000 0.019 0.000 0.829 92 D CB 0.138 40.969 40.800 0.051 0.000 1.023 92 D HN 1.087 nan 8.370 nan 0.000 0.499 93 G N 0.952 109.640 108.800 -0.186 0.000 2.141 93 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.231 93 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.231 93 G C 1.094 175.979 174.900 -0.025 0.000 0.984 93 G CA 0.396 45.413 45.100 -0.139 0.000 0.660 93 G HN 0.426 nan 8.290 nan 0.000 0.525 94 K N 0.469 120.911 120.400 0.070 0.000 2.103 94 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 94 K C 2.097 178.751 176.600 0.091 0.000 1.048 94 K CA 2.404 58.725 56.287 0.057 0.000 0.930 94 K CB -0.689 31.856 32.500 0.076 0.000 0.716 94 K HN 0.891 nan 8.250 nan 0.000 0.444 95 W N -0.298 120.955 121.300 -0.078 0.000 2.374 95 W HA -0.155 4.505 4.660 -0.001 0.000 0.288 95 W C 1.645 178.172 176.519 0.013 0.000 1.218 95 W CA 0.943 58.258 57.345 -0.050 0.000 1.245 95 W CB -0.358 29.051 29.460 -0.085 0.000 1.126 95 W HN 0.116 nan 8.180 nan 0.000 0.545 96 M N 1.596 120.606 119.600 -0.982 0.000 2.193 96 M HA 0.062 4.541 4.480 -0.001 0.000 0.265 96 M C 2.247 178.304 176.300 -0.406 0.000 1.071 96 M CA 1.628 56.316 55.300 -1.020 0.000 1.140 96 M CB -0.661 31.156 32.600 -1.304 0.000 1.369 96 M HN -0.001 nan 8.290 nan 0.000 0.423 97 R N 0.084 120.418 120.500 -0.277 0.000 2.083 97 R HA -0.164 4.175 4.340 -0.001 0.000 0.237 97 R C 1.708 177.945 176.300 -0.106 0.000 1.137 97 R CA 1.739 57.743 56.100 -0.158 0.000 0.951 97 R CB -0.812 29.425 30.300 -0.105 0.000 0.851 97 R HN 0.402 nan 8.270 nan 0.000 0.434 98 D N 0.143 120.502 120.400 -0.068 0.000 2.144 98 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 98 D C 1.588 177.909 176.300 0.034 0.000 0.984 98 D CA 0.838 54.827 54.000 -0.018 0.000 0.834 98 D CB -0.256 40.552 40.800 0.013 0.000 0.955 98 D HN 0.055 nan 8.370 nan 0.000 0.465 99 F N 1.969 121.806 119.950 -0.188 0.000 2.134 99 F HA -0.105 4.421 4.527 -0.002 0.000 0.299 99 F C 2.226 177.941 175.800 -0.143 0.000 1.097 99 F CA 1.252 59.158 58.000 -0.157 0.000 1.264 99 F CB -0.501 38.355 39.000 -0.240 0.000 1.001 99 F HN -0.022 nan 8.300 nan 0.000 0.479 100 E N 0.069 120.176 120.200 -0.154 0.000 2.051 100 E HA -0.272 4.077 4.350 -0.001 0.000 0.192 100 E C 2.263 178.774 176.600 -0.149 0.000 0.991 100 E CA 1.393 57.658 56.400 -0.224 0.000 0.799 100 E CB -0.443 29.140 29.700 -0.194 0.000 0.748 100 E HN 0.603 nan 8.360 nan 0.000 0.449 101 E N 0.746 120.881 120.200 -0.109 0.000 2.085 101 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 101 E C 2.318 178.826 176.600 -0.155 0.000 0.994 101 E CA 0.947 57.283 56.400 -0.106 0.000 0.801 101 E CB -0.123 29.529 29.700 -0.079 0.000 0.743 101 E HN 0.140 nan 8.360 nan 0.000 0.453 102 R N -0.267 120.135 120.500 -0.163 0.000 2.073 102 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 102 R C 2.323 178.286 176.300 -0.561 0.000 1.134 102 R CA 1.707 57.598 56.100 -0.348 0.000 0.952 102 R CB -0.120 30.063 30.300 -0.195 0.000 0.850 102 R HN 0.239 nan 8.270 nan 0.000 0.433 103 M N 0.955 120.392 119.600 -0.272 0.000 2.117 103 M HA -0.150 4.329 4.480 -0.001 0.000 0.262 103 M C 1.897 178.125 176.300 -0.120 0.000 1.065 103 M CA 1.297 56.505 55.300 -0.153 0.000 1.114 103 M CB -1.510 31.017 32.600 -0.121 0.000 1.361 103 M HN 0.222 nan 8.290 nan 0.000 0.408 104 N N 0.455 119.075 118.700 -0.134 0.000 2.166 104 N HA -0.092 4.647 4.740 -0.001 0.000 0.186 104 N C 1.749 177.211 175.510 -0.079 0.000 1.019 104 N CA 1.599 54.599 53.050 -0.084 0.000 0.856 104 N CB -0.198 38.239 38.487 -0.082 0.000 0.993 104 N HN 0.449 nan 8.380 nan 0.000 0.426 105 G N -0.849 107.855 108.800 -0.160 0.000 2.470 105 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.220 105 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.220 105 G C 0.850 175.741 174.900 -0.015 0.000 1.121 105 G CA 0.414 45.435 45.100 -0.132 0.000 0.766 105 G HN 0.332 nan 8.290 nan 0.000 0.553 106 Y N 0.018 120.311 120.300 -0.012 0.000 2.511 106 Y HA 0.317 4.866 4.550 -0.002 0.000 0.279 106 Y C 2.136 178.024 175.900 -0.019 0.000 1.157 106 Y CA -0.588 57.502 58.100 -0.017 0.000 1.300 106 Y CB 0.020 38.468 38.460 -0.021 0.000 1.052 106 Y HN 0.286 nan 8.280 nan 0.000 0.529 107 G N -1.140 107.729 108.800 0.115 0.000 2.144 107 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 107 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 107 G C 0.003 174.931 174.900 0.047 0.000 0.988 107 G CA -0.217 44.921 45.100 0.062 0.000 0.659 107 G HN 0.251 nan 8.290 nan 0.000 0.522 108 C N 0.410 119.741 119.300 0.053 0.000 2.534 108 C HA 0.617 5.076 4.460 -0.001 0.000 0.385 108 C C 1.121 176.114 174.990 0.005 0.000 1.264 108 C CA -0.617 58.420 59.018 0.032 0.000 2.342 108 C CB 1.285 29.049 27.740 0.039 0.000 2.564 108 C HN 0.403 nan 8.230 nan 0.000 0.603 109 V N 3.704 123.619 119.914 0.001 0.000 2.348 109 V HA 0.177 4.296 4.120 -0.001 0.000 0.270 109 V C 0.125 176.211 176.094 -0.014 0.000 1.037 109 V CA -0.215 62.080 62.300 -0.008 0.000 0.872 109 V CB 1.044 32.864 31.823 -0.005 0.000 1.002 109 V HN 0.695 nan 8.190 nan 0.000 0.464 110 V N 6.971 126.868 119.914 -0.027 0.000 2.370 110 V HA 0.021 4.140 4.120 -0.001 0.000 0.257 110 V C 1.395 177.480 176.094 -0.015 0.000 1.064 110 V CA 0.411 62.692 62.300 -0.032 0.000 0.975 110 V CB 1.112 32.899 31.823 -0.061 0.000 1.067 110 V HN 0.875 nan 8.190 nan 0.000 0.485 111 V N 1.692 121.601 119.914 -0.009 0.000 2.490 111 V HA 0.019 4.138 4.120 -0.001 0.000 0.250 111 V C 0.869 176.960 176.094 -0.004 0.000 1.061 111 V CA 1.427 63.718 62.300 -0.014 0.000 1.064 111 V CB -0.222 31.582 31.823 -0.032 0.000 0.670 111 V HN 0.727 nan 8.190 nan 0.000 0.461 112 E N -0.425 119.794 120.200 0.031 0.000 2.450 112 E HA 0.453 4.802 4.350 -0.001 0.000 0.272 112 E C -0.665 176.012 176.600 0.127 0.000 0.967 112 E CA -0.508 55.942 56.400 0.083 0.000 0.818 112 E CB 1.970 31.733 29.700 0.105 0.000 1.401 112 E HN 0.296 nan 8.360 nan 0.000 0.450 113 T N 2.808 117.449 114.554 0.144 0.000 2.901 113 T HA 0.262 4.611 4.350 -0.001 0.000 0.301 113 T C -2.266 172.491 174.700 0.096 0.000 1.012 113 T CA -0.824 61.323 62.100 0.079 0.000 1.135 113 T CB 0.495 69.393 68.868 0.049 0.000 0.936 113 T HN 0.061 nan 8.240 nan 0.000 0.539 114 P HA 0.129 nan 4.420 nan 0.000 0.268 114 P C -0.543 176.622 177.300 -0.226 0.000 1.205 114 P CA -0.453 62.592 63.100 -0.092 0.000 0.771 114 P CB 0.469 32.066 31.700 -0.171 0.000 0.858 115 L N 5.576 126.524 121.223 -0.458 0.000 2.260 115 L HA 0.479 4.818 4.340 -0.001 0.000 0.289 115 L C -0.299 176.485 176.870 -0.144 0.000 1.057 115 L CA -0.498 54.041 54.840 -0.501 0.000 0.811 115 L CB -0.224 41.166 42.059 -1.115 0.000 1.184 115 L HN 0.377 nan 8.230 nan 0.000 0.429 116 I N 4.691 125.244 120.570 -0.029 0.000 2.498 116 I HA 0.673 4.842 4.170 -0.001 0.000 0.290 116 I C -0.792 175.501 176.117 0.292 0.000 1.032 116 I CA -0.747 60.665 61.300 0.186 0.000 1.073 116 I CB 2.023 40.094 38.000 0.120 0.000 1.251 116 I HN 0.351 nan 8.210 nan 0.000 0.426 117 V N 2.755 122.878 119.914 0.348 0.000 2.876 117 V HA 0.509 4.629 4.120 -0.001 0.000 0.312 117 V C -0.713 175.391 176.094 0.017 0.000 1.085 117 V CA -0.540 61.879 62.300 0.200 0.000 0.945 117 V CB 1.871 33.739 31.823 0.073 0.000 1.017 117 V HN 1.030 nan 8.190 nan 0.000 0.428 118 Q N 4.265 123.912 119.800 -0.255 0.000 2.288 118 Q HA 0.350 4.689 4.340 -0.001 0.000 0.258 118 Q C 0.373 176.183 176.000 -0.316 0.000 0.957 118 Q CA 0.076 55.489 55.803 -0.649 0.000 0.919 118 Q CB 0.431 28.818 28.738 -0.584 0.000 1.185 118 Q HN 1.044 nan 8.270 nan 0.000 0.408 119 N N 1.859 120.373 118.700 -0.309 0.000 1.202 119 N HA -0.321 4.418 4.740 -0.001 0.000 0.108 119 N C -0.350 175.095 175.510 -0.108 0.000 0.816 119 N CA 1.288 54.234 53.050 -0.173 0.000 0.848 119 N CB -0.607 37.800 38.487 -0.132 0.000 0.972 119 N HN 0.804 nan 8.380 nan 0.000 0.645 120 E N 2.612 122.766 120.200 -0.077 0.000 2.360 120 E HA 0.092 4.441 4.350 -0.001 0.000 0.269 120 E C -1.551 175.022 176.600 -0.044 0.000 1.022 120 E CA -1.273 55.094 56.400 -0.055 0.000 0.887 120 E CB 0.786 30.458 29.700 -0.047 0.000 0.990 120 E HN 0.132 nan 8.360 nan 0.000 0.426 121 P HA -0.240 nan 4.420 nan 0.000 0.213 121 P C 0.106 177.393 177.300 -0.022 0.000 1.176 121 P CA 1.527 64.615 63.100 -0.021 0.000 0.919 121 P CB 0.151 31.839 31.700 -0.021 0.000 0.791 122 D N -1.763 118.623 120.400 -0.023 0.000 4.522 122 D HA -0.275 4.364 4.640 -0.001 0.000 0.302 122 D C 1.484 177.776 176.300 -0.014 0.000 0.484 122 D CA 2.273 56.262 54.000 -0.020 0.000 1.355 122 D CB -1.543 39.244 40.800 -0.022 0.000 0.790 122 D HN 0.428 nan 8.370 nan 0.000 0.336 123 E N 1.038 121.230 120.200 -0.013 0.000 2.358 123 E HA 0.142 4.491 4.350 -0.001 0.000 0.195 123 E C 1.556 178.154 176.600 -0.003 0.000 1.010 123 E CA 1.188 57.584 56.400 -0.007 0.000 0.856 123 E CB -0.014 29.682 29.700 -0.006 0.000 0.795 123 E HN 0.421 nan 8.360 nan 0.000 0.504 124 A N 1.231 124.048 122.820 -0.004 0.000 2.379 124 A HA 0.075 4.395 4.320 -0.001 0.000 0.236 124 A C 1.655 179.238 177.584 -0.001 0.000 1.272 124 A CA -0.197 51.841 52.037 0.001 0.000 0.886 124 A CB -0.162 18.841 19.000 0.005 0.000 0.962 124 A HN 0.139 nan 8.150 nan 0.000 0.504 125 E N -0.475 119.722 120.200 -0.006 0.000 2.049 125 E HA -0.302 4.047 4.350 -0.001 0.000 0.198 125 E C 2.004 178.602 176.600 -0.002 0.000 1.007 125 E CA 1.689 58.084 56.400 -0.008 0.000 0.809 125 E CB -0.056 29.637 29.700 -0.011 0.000 0.749 125 E HN 0.620 nan 8.360 nan 0.000 0.450 126 Q N 0.925 120.726 119.800 0.002 0.000 2.170 126 Q HA -0.170 4.169 4.340 -0.001 0.000 0.203 126 Q C 1.333 177.345 176.000 0.019 0.000 0.976 126 Q CA 1.542 57.349 55.803 0.008 0.000 0.858 126 Q CB -0.068 28.675 28.738 0.008 0.000 0.907 126 Q HN 0.204 nan 8.270 nan 0.000 0.433 127 D N -1.230 119.181 120.400 0.019 0.000 2.144 127 D HA -0.138 4.501 4.640 -0.001 0.000 0.199 127 D C 1.772 178.100 176.300 0.046 0.000 0.984 127 D CA 1.220 55.239 54.000 0.030 0.000 0.834 127 D CB -0.439 40.370 40.800 0.016 0.000 0.955 127 D HN 0.318 nan 8.370 nan 0.000 0.465 128 C N 0.324 119.636 119.300 0.021 0.000 2.453 128 C HA -0.020 4.439 4.460 -0.001 0.000 0.277 128 C C 2.841 177.860 174.990 0.047 0.000 1.262 128 C CA -0.065 58.964 59.018 0.018 0.000 1.718 128 C CB -0.917 26.808 27.740 -0.025 0.000 2.031 128 C HN 0.325 nan 8.230 nan 0.000 0.480 129 I N 0.894 121.477 120.570 0.022 0.000 2.208 129 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 129 I C 2.573 178.708 176.117 0.030 0.000 1.097 129 I CA 1.395 62.703 61.300 0.013 0.000 1.363 129 I CB -0.520 37.481 38.000 0.002 0.000 1.051 129 I HN 0.339 nan 8.210 nan 0.000 0.413 130 E N 0.307 120.537 120.200 0.050 0.000 2.110 130 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 130 E C 1.997 178.652 176.600 0.092 0.000 0.988 130 E CA 1.201 57.635 56.400 0.056 0.000 0.804 130 E CB -0.408 29.327 29.700 0.057 0.000 0.745 130 E HN 0.447 nan 8.360 nan 0.000 0.458 131 F N 1.297 121.225 119.950 -0.036 0.000 2.186 131 F HA -0.035 4.492 4.527 -0.001 0.000 0.299 131 F C 2.174 177.944 175.800 -0.050 0.000 1.090 131 F CA 1.668 59.645 58.000 -0.038 0.000 1.307 131 F CB -0.470 38.504 39.000 -0.044 0.000 1.019 131 F HN 0.011 nan 8.300 nan 0.000 0.489 132 G N 0.110 108.889 108.800 -0.034 0.000 2.408 132 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 132 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 132 G C 1.747 176.567 174.900 -0.133 0.000 1.150 132 G CA 0.587 45.607 45.100 -0.133 0.000 0.776 132 G HN 0.326 nan 8.290 nan 0.000 0.542 133 K N 0.298 120.651 120.400 -0.078 0.000 2.211 133 K HA 0.010 4.329 4.320 -0.001 0.000 0.203 133 K C 2.456 179.005 176.600 -0.086 0.000 1.050 133 K CA 0.772 57.021 56.287 -0.064 0.000 0.945 133 K CB -0.056 32.426 32.500 -0.030 0.000 0.732 133 K HN 0.225 nan 8.250 nan 0.000 0.451 134 K N 0.812 121.140 120.400 -0.119 0.000 2.057 134 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 134 K C 2.071 178.567 176.600 -0.173 0.000 1.050 134 K CA 1.071 57.281 56.287 -0.129 0.000 0.935 134 K CB -0.083 32.338 32.500 -0.132 0.000 0.715 134 K HN 0.060 nan 8.250 nan 0.000 0.439 135 I N 1.044 121.449 120.570 -0.274 0.000 2.286 135 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 135 I C 2.286 178.321 176.117 -0.138 0.000 1.115 135 I CA 0.971 62.124 61.300 -0.245 0.000 1.392 135 I CB -0.261 37.542 38.000 -0.330 0.000 1.065 135 I HN 0.123 nan 8.210 nan 0.000 0.418 136 A N 0.223 122.974 122.820 -0.115 0.000 2.168 136 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 136 A C 1.832 179.382 177.584 -0.057 0.000 1.152 136 A CA 1.424 53.419 52.037 -0.071 0.000 0.716 136 A CB -0.650 18.315 19.000 -0.059 0.000 0.794 136 A HN 0.445 nan 8.150 nan 0.000 0.465 137 N N -0.342 118.320 118.700 -0.063 0.000 2.270 137 N HA 0.107 4.846 4.740 -0.001 0.000 0.198 137 N C 0.234 175.717 175.510 -0.044 0.000 1.117 137 N CA -0.082 52.940 53.050 -0.047 0.000 0.845 137 N CB -0.102 38.359 38.487 -0.043 0.000 0.980 137 N HN 0.230 nan 8.380 nan 0.000 0.486 138 I N 0.000 120.539 120.570 -0.052 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 138 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 138 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494