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 1anu_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVVEIGKVTG SVGTTVEIPV YFRGVPSKGI ANCDFVFRYD PNVLEIIGID DATA SEQUENCE PGDIIVDPNP TKSFDTAIYP DRKIIVFLFA EDSGTGAYAI TKDGVFAKIR DATA SEQUENCE ATVKSSAPGY ITFDEVGGFA DNDLVEQKVS FIDGGVNV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.832 176.094 -0.437 0.000 1.182 1 V CA 0.000 62.116 62.300 -0.307 0.000 1.235 1 V CB 0.000 31.599 31.823 -0.374 0.000 1.184 2 V N 4.139 123.799 119.914 -0.423 0.000 2.638 2 V HA 0.663 4.784 4.120 0.000 0.000 0.306 2 V C -0.581 175.191 176.094 -0.538 0.000 1.052 2 V CA -0.730 61.292 62.300 -0.463 0.000 0.885 2 V CB 2.233 33.894 31.823 -0.270 0.000 0.999 2 V HN 0.638 nan 8.190 nan 0.000 0.424 3 V N 3.929 123.387 119.914 -0.760 0.000 2.384 3 V HA 0.500 4.621 4.120 0.000 0.000 0.287 3 V C -0.178 175.734 176.094 -0.305 0.000 1.020 3 V CA -0.446 61.466 62.300 -0.647 0.000 0.850 3 V CB 1.597 32.666 31.823 -1.257 0.000 0.987 3 V HN 0.966 nan 8.190 nan 0.000 0.436 4 E N 4.870 125.061 120.200 -0.015 0.000 2.199 4 E HA 0.537 4.887 4.350 0.000 0.000 0.265 4 E C -1.152 175.542 176.600 0.158 0.000 0.882 4 E CA -0.726 55.715 56.400 0.068 0.000 0.759 4 E CB 1.566 31.327 29.700 0.101 0.000 1.148 4 E HN 0.658 nan 8.360 nan 0.000 0.412 5 I N 3.845 124.456 120.570 0.070 0.000 2.352 5 I HA 0.259 4.429 4.170 0.000 0.000 0.290 5 I C 1.036 177.217 176.117 0.107 0.000 1.036 5 I CA -0.400 60.931 61.300 0.053 0.000 1.336 5 I CB 1.173 39.115 38.000 -0.097 0.000 1.407 5 I HN 0.566 nan 8.210 nan 0.000 0.497 6 G N 5.368 114.250 108.800 0.136 0.000 2.594 6 G HA2 0.277 4.237 3.960 0.000 0.000 0.243 6 G HA3 0.277 4.237 3.960 0.000 0.000 0.243 6 G C -0.452 174.514 174.900 0.109 0.000 1.229 6 G CA -0.562 44.649 45.100 0.185 0.000 0.843 6 G HN 0.592 nan 8.290 nan 0.000 0.578 7 K N -0.004 120.457 120.400 0.103 0.000 2.339 7 K HA 0.494 4.814 4.320 0.000 0.000 0.264 7 K C -0.023 176.610 176.600 0.054 0.000 0.986 7 K CA -0.611 55.714 56.287 0.063 0.000 0.866 7 K CB 1.972 34.503 32.500 0.053 0.000 1.103 7 K HN 0.459 nan 8.250 nan 0.000 0.441 8 V N -1.014 118.922 119.914 0.037 0.000 3.164 8 V HA 0.730 4.850 4.120 0.000 0.000 0.313 8 V C -0.421 175.680 176.094 0.011 0.000 1.188 8 V CA -0.800 61.517 62.300 0.029 0.000 1.058 8 V CB 1.912 33.754 31.823 0.032 0.000 1.110 8 V HN 0.802 nan 8.190 nan 0.000 0.453 9 T N -1.614 112.946 114.554 0.009 0.000 2.906 9 T HA 0.951 5.301 4.350 0.000 0.000 0.295 9 T C -0.126 174.576 174.700 0.003 0.000 1.061 9 T CA -0.170 61.931 62.100 0.001 0.000 1.000 9 T CB 1.421 70.289 68.868 0.001 0.000 1.103 9 T HN 2.030 nan 8.240 nan 0.000 0.486 10 G N 0.327 109.126 108.800 -0.001 0.000 2.632 10 G HA2 0.543 4.503 3.960 0.000 0.000 0.292 10 G HA3 0.543 4.503 3.960 0.000 0.000 0.292 10 G C -1.252 173.648 174.900 0.001 0.000 1.465 10 G CA -0.871 44.230 45.100 0.002 0.000 0.824 10 G HN 0.798 nan 8.290 nan 0.000 0.509 11 S N -0.733 114.968 115.700 0.003 0.000 2.617 11 S HA 0.550 5.020 4.470 0.000 0.000 0.283 11 S C 0.636 175.239 174.600 0.005 0.000 1.189 11 S CA -0.570 57.632 58.200 0.003 0.000 1.036 11 S CB 1.757 64.959 63.200 0.003 0.000 1.014 11 S HN 0.681 nan 8.310 nan 0.000 0.522 12 V N 2.492 122.409 119.914 0.005 0.000 2.644 12 V HA 0.304 4.424 4.120 0.000 0.000 0.305 12 V C 1.532 177.631 176.094 0.008 0.000 1.053 12 V CA 1.736 64.041 62.300 0.008 0.000 1.186 12 V CB -0.135 31.693 31.823 0.007 0.000 0.895 12 V HN 1.294 nan 8.190 nan 0.000 0.490 13 G N 3.563 112.369 108.800 0.010 0.000 2.234 13 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 13 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 13 G C 0.379 175.284 174.900 0.008 0.000 0.997 13 G CA 0.364 45.470 45.100 0.009 0.000 0.623 13 G HN 1.214 nan 8.290 nan 0.000 0.514 14 T N -1.151 113.408 114.554 0.008 0.000 2.927 14 T HA 0.661 5.011 4.350 0.000 0.000 0.281 14 T C -0.039 174.666 174.700 0.008 0.000 0.998 14 T CA 0.464 62.568 62.100 0.007 0.000 1.019 14 T CB 2.149 71.020 68.868 0.005 0.000 1.061 14 T HN 0.349 nan 8.240 nan 0.000 0.518 15 T N 1.844 116.401 114.554 0.006 0.000 2.771 15 T HA 0.604 4.955 4.350 0.000 0.000 0.281 15 T C 0.193 174.896 174.700 0.005 0.000 0.982 15 T CA -0.636 61.468 62.100 0.006 0.000 0.978 15 T CB 0.901 69.770 68.868 0.002 0.000 0.930 15 T HN 0.877 nan 8.240 nan 0.000 0.447 16 V N 0.857 120.775 119.914 0.008 0.000 3.103 16 V HA 0.746 4.866 4.120 0.000 0.000 0.318 16 V C -0.658 175.440 176.094 0.007 0.000 1.114 16 V CA -1.120 61.185 62.300 0.008 0.000 1.020 16 V CB 2.054 33.884 31.823 0.012 0.000 1.085 16 V HN 0.807 nan 8.190 nan 0.000 0.446 17 E N 1.115 121.320 120.200 0.007 0.000 2.218 17 E HA 0.587 4.938 4.350 0.000 0.000 0.263 17 E C -1.662 174.944 176.600 0.011 0.000 0.879 17 E CA -0.532 55.870 56.400 0.004 0.000 0.762 17 E CB 2.256 31.951 29.700 -0.009 0.000 1.166 17 E HN 0.645 nan 8.360 nan 0.000 0.415 18 I N 5.386 125.969 120.570 0.022 0.000 2.330 18 I HA 0.263 4.433 4.170 0.000 0.000 0.289 18 I C -2.196 173.924 176.117 0.005 0.000 1.001 18 I CA -2.027 59.291 61.300 0.031 0.000 1.193 18 I CB 1.066 39.104 38.000 0.064 0.000 1.345 18 I HN 0.233 nan 8.210 nan 0.000 0.461 19 P HA 0.288 nan 4.420 nan 0.000 0.286 19 P C -0.942 176.193 177.300 -0.275 0.000 1.261 19 P CA -0.423 62.538 63.100 -0.232 0.000 0.821 19 P CB 1.928 33.378 31.700 -0.418 0.000 1.013 20 V N 3.678 123.461 119.914 -0.218 0.000 2.378 20 V HA 0.279 4.400 4.120 0.000 0.000 0.288 20 V C -0.392 175.652 176.094 -0.084 0.000 1.016 20 V CA -0.479 61.813 62.300 -0.013 0.000 0.840 20 V CB 0.359 32.351 31.823 0.282 0.000 0.994 20 V HN 0.402 nan 8.190 nan 0.000 0.431 21 Y N 4.120 124.543 120.300 0.205 0.000 2.352 21 Y HA 0.672 5.222 4.550 0.000 0.000 0.326 21 Y C -0.288 175.831 175.900 0.364 0.000 1.166 21 Y CA -0.908 57.313 58.100 0.202 0.000 1.182 21 Y CB 1.298 39.819 38.460 0.102 0.000 1.216 21 Y HN 0.460 nan 8.280 nan 0.000 0.474 22 F N 2.312 122.359 119.950 0.161 0.000 2.493 22 F HA 0.644 5.171 4.527 0.000 0.000 0.329 22 F C -0.188 175.629 175.800 0.028 0.000 1.126 22 F CA -1.482 56.536 58.000 0.030 0.000 0.937 22 F CB 1.595 40.606 39.000 0.017 0.000 1.146 22 F HN 0.349 nan 8.300 nan 0.000 0.442 23 R N 0.477 121.016 120.500 0.065 0.000 2.725 23 R HA 0.580 4.920 4.340 0.000 0.000 0.277 23 R C 0.191 176.459 176.300 -0.054 0.000 0.987 23 R CA -0.617 55.491 56.100 0.014 0.000 0.901 23 R CB 2.138 32.425 30.300 -0.021 0.000 1.207 23 R HN 0.767 nan 8.270 nan 0.000 0.463 24 G N 0.716 109.500 108.800 -0.028 0.000 2.149 24 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 24 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 24 G C 0.011 174.896 174.900 -0.025 0.000 1.018 24 G CA -0.027 45.047 45.100 -0.044 0.000 0.728 24 G HN 0.354 nan 8.290 nan 0.000 0.508 25 V N 2.640 122.567 119.914 0.022 0.000 2.540 25 V HA 0.269 4.389 4.120 0.000 0.000 0.297 25 V C -0.225 175.900 176.094 0.050 0.000 1.024 25 V CA -0.344 61.993 62.300 0.062 0.000 1.105 25 V CB 0.599 32.491 31.823 0.116 0.000 0.938 25 V HN 0.442 nan 8.190 nan 0.000 0.482 26 P HA 0.159 nan 4.420 nan 0.000 0.274 26 P C 0.900 178.232 177.300 0.055 0.000 1.246 26 P CA -0.243 62.885 63.100 0.046 0.000 0.795 26 P CB 0.864 32.595 31.700 0.052 0.000 1.006 27 S N 2.002 117.727 115.700 0.043 0.000 2.365 27 S HA -0.235 4.235 4.470 0.000 0.000 0.225 27 S C 1.525 176.156 174.600 0.052 0.000 1.039 27 S CA 1.423 59.649 58.200 0.043 0.000 1.033 27 S CB -0.922 62.297 63.200 0.032 0.000 0.887 27 S HN 0.417 nan 8.310 nan 0.000 0.447 28 K N 1.824 122.256 120.400 0.053 0.000 2.280 28 K HA 0.330 4.650 4.320 0.000 0.000 0.202 28 K C 1.334 177.980 176.600 0.077 0.000 1.047 28 K CA 0.588 56.910 56.287 0.058 0.000 0.942 28 K CB -0.955 31.578 32.500 0.055 0.000 0.739 28 K HN 0.665 nan 8.250 nan 0.000 0.457 29 G N 0.287 109.142 108.800 0.091 0.000 2.685 29 G HA2 -0.154 3.806 3.960 0.000 0.000 0.387 29 G HA3 -0.154 3.806 3.960 0.000 0.000 0.387 29 G C -1.170 173.814 174.900 0.142 0.000 1.324 29 G CA -0.780 44.391 45.100 0.119 0.000 0.878 29 G HN -0.002 nan 8.290 nan 0.000 0.527 30 I N 1.297 121.977 120.570 0.182 0.000 2.382 30 I HA 0.567 4.737 4.170 0.000 0.000 0.286 30 I C 1.301 177.597 176.117 0.297 0.000 1.002 30 I CA 0.098 61.518 61.300 0.200 0.000 1.135 30 I CB 0.629 38.736 38.000 0.177 0.000 1.288 30 I HN 1.070 nan 8.210 nan 0.000 0.448 31 A N 6.087 129.028 122.820 0.202 0.000 1.984 31 A HA 0.122 4.442 4.320 0.000 0.000 0.214 31 A C 0.547 178.154 177.584 0.038 0.000 1.173 31 A CA 0.842 52.965 52.037 0.144 0.000 0.673 31 A CB -0.172 18.863 19.000 0.058 0.000 0.830 31 A HN 0.857 nan 8.150 nan 0.000 0.453 32 N N -2.506 116.240 118.700 0.078 0.000 2.859 32 N HA 0.508 5.248 4.740 0.000 0.000 0.250 32 N C -0.899 174.621 175.510 0.016 0.000 1.341 32 N CA -0.050 52.998 53.050 -0.003 0.000 0.881 32 N CB 1.086 39.517 38.487 -0.093 0.000 1.516 32 N HN 0.654 nan 8.380 nan 0.000 0.503 33 C N -1.320 118.003 119.300 0.038 0.000 3.275 33 C HA 0.870 5.330 4.460 0.000 0.000 0.345 33 C C -2.370 172.635 174.990 0.024 0.000 1.257 33 C CA -0.914 58.074 59.018 -0.050 0.000 1.203 33 C CB 1.250 28.656 27.740 -0.555 0.000 1.492 33 C HN 1.038 nan 8.230 nan 0.000 0.484 34 D N 0.609 121.067 120.400 0.097 0.000 2.736 34 D HA 0.772 5.412 4.640 0.000 0.000 0.223 34 D C -0.989 175.404 176.300 0.154 0.000 1.231 34 D CA -0.093 53.871 54.000 -0.060 0.000 0.818 34 D CB 2.064 42.862 40.800 -0.002 0.000 1.587 34 D HN 1.119 nan 8.370 nan 0.000 0.463 35 F N -1.698 118.392 119.950 0.234 0.000 2.773 35 F HA 0.662 5.189 4.527 0.000 0.000 0.314 35 F C -1.869 174.006 175.800 0.125 0.000 1.160 35 F CA -1.127 56.997 58.000 0.207 0.000 0.920 35 F CB 1.097 40.281 39.000 0.306 0.000 1.323 35 F HN 0.182 nan 8.300 nan 0.000 0.457 36 V N 1.783 121.910 119.914 0.355 0.000 2.680 36 V HA 0.636 4.756 4.120 0.000 0.000 0.309 36 V C -1.159 175.197 176.094 0.438 0.000 1.052 36 V CA -0.585 61.879 62.300 0.274 0.000 0.908 36 V CB 1.860 33.783 31.823 0.168 0.000 1.001 36 V HN 0.626 nan 8.190 nan 0.000 0.431 37 F N 2.075 122.269 119.950 0.406 0.000 2.546 37 F HA 0.677 5.204 4.527 0.001 0.000 0.320 37 F C 0.336 176.315 175.800 0.298 0.000 1.076 37 F CA -1.431 56.782 58.000 0.354 0.000 0.928 37 F CB 2.065 41.354 39.000 0.483 0.000 1.189 37 F HN 0.284 nan 8.300 nan 0.000 0.465 38 R N 1.282 122.043 120.500 0.435 0.000 2.532 38 R HA 0.586 4.927 4.340 0.000 0.000 0.295 38 R C -1.416 175.126 176.300 0.405 0.000 0.968 38 R CA -0.640 55.659 56.100 0.332 0.000 0.916 38 R CB 2.075 32.475 30.300 0.167 0.000 1.124 38 R HN 0.692 nan 8.270 nan 0.000 0.463 39 Y N -1.394 119.008 120.300 0.170 0.000 2.705 39 Y HA 0.438 4.988 4.550 0.000 0.000 0.332 39 Y C -1.648 174.327 175.900 0.124 0.000 1.221 39 Y CA -1.602 56.592 58.100 0.157 0.000 1.059 39 Y CB 1.257 39.818 38.460 0.169 0.000 1.298 39 Y HN 0.339 nan 8.280 nan 0.000 0.459 40 D N 2.776 123.147 120.400 -0.048 0.000 2.441 40 D HA 0.355 4.995 4.640 0.000 0.000 0.231 40 D C -2.055 174.151 176.300 -0.157 0.000 1.073 40 D CA -2.528 51.379 54.000 -0.154 0.000 0.850 40 D CB 1.998 42.812 40.800 0.022 0.000 1.062 40 D HN 0.453 nan 8.370 nan 0.000 0.524 41 P HA -0.055 nan 4.420 nan 0.000 0.234 41 P C 0.580 177.891 177.300 0.019 0.000 1.167 41 P CA 0.407 63.458 63.100 -0.081 0.000 0.763 41 P CB 0.660 32.278 31.700 -0.137 0.000 0.835 42 N N -0.521 118.178 118.700 -0.002 0.000 2.395 42 N HA -0.007 4.733 4.740 0.000 0.000 0.175 42 N C 1.663 177.195 175.510 0.037 0.000 1.029 42 N CA 0.664 53.725 53.050 0.018 0.000 0.897 42 N CB 0.025 38.516 38.487 0.007 0.000 0.991 42 N HN 0.107 nan 8.380 nan 0.000 0.441 43 V N 0.817 120.762 119.914 0.052 0.000 2.492 43 V HA 0.165 4.286 4.120 0.000 0.000 0.241 43 V C 0.874 177.017 176.094 0.081 0.000 1.041 43 V CA 0.772 63.106 62.300 0.057 0.000 1.057 43 V CB 0.256 32.111 31.823 0.052 0.000 0.711 43 V HN 0.054 nan 8.190 nan 0.000 0.468 44 L N 0.867 122.175 121.223 0.141 0.000 2.362 44 L HA 0.555 4.895 4.340 0.000 0.000 0.275 44 L C -0.427 176.574 176.870 0.217 0.000 0.998 44 L CA -0.177 54.763 54.840 0.167 0.000 0.820 44 L CB 2.128 44.309 42.059 0.204 0.000 1.270 44 L HN 0.165 nan 8.230 nan 0.000 0.415 45 E N 4.014 124.295 120.200 0.135 0.000 2.092 45 E HA 0.314 4.664 4.350 0.000 0.000 0.271 45 E C -0.754 175.886 176.600 0.066 0.000 0.919 45 E CA -0.810 55.665 56.400 0.125 0.000 0.760 45 E CB 1.011 30.758 29.700 0.078 0.000 1.106 45 E HN 0.377 nan 8.360 nan 0.000 0.408 46 I N 6.768 127.359 120.570 0.035 0.000 2.436 46 I HA -0.033 4.138 4.170 0.000 0.000 0.289 46 I C 1.149 177.246 176.117 -0.034 0.000 1.083 46 I CA 0.053 61.317 61.300 -0.060 0.000 1.372 46 I CB 0.186 38.066 38.000 -0.201 0.000 1.408 46 I HN 0.756 nan 8.210 nan 0.000 0.516 47 I N 4.448 125.001 120.570 -0.027 0.000 2.703 47 I HA 0.203 4.373 4.170 0.000 0.000 0.259 47 I C 1.146 177.241 176.117 -0.037 0.000 1.151 47 I CA 0.566 61.852 61.300 -0.023 0.000 1.470 47 I CB -0.521 37.471 38.000 -0.014 0.000 1.112 47 I HN 0.688 nan 8.210 nan 0.000 0.437 48 G N 0.888 109.662 108.800 -0.044 0.000 2.387 48 G HA2 0.552 4.513 3.960 0.000 0.000 0.294 48 G HA3 0.552 4.513 3.960 0.000 0.000 0.294 48 G C -1.590 173.288 174.900 -0.037 0.000 1.509 48 G CA -0.558 44.514 45.100 -0.047 0.000 0.806 48 G HN -0.049 nan 8.290 nan 0.000 0.546 49 I N 1.303 121.859 120.570 -0.024 0.000 2.478 49 I HA 0.332 4.503 4.170 0.000 0.000 0.287 49 I C -1.322 174.823 176.117 0.047 0.000 1.042 49 I CA -0.839 60.478 61.300 0.027 0.000 1.067 49 I CB 2.289 40.303 38.000 0.022 0.000 1.233 49 I HN 0.240 nan 8.210 nan 0.000 0.431 50 D N 7.602 127.972 120.400 -0.051 0.000 2.198 50 D HA 0.392 5.032 4.640 0.000 0.000 0.247 50 D C -2.470 173.515 176.300 -0.525 0.000 1.010 50 D CA -1.352 52.527 54.000 -0.201 0.000 0.880 50 D CB 1.893 42.593 40.800 -0.167 0.000 1.209 50 D HN 0.190 nan 8.370 nan 0.000 0.451 51 P HA 0.143 nan 4.420 nan 0.000 0.271 51 P C 0.215 177.100 177.300 -0.692 0.000 1.216 51 P CA -0.252 62.087 63.100 -1.268 0.000 0.776 51 P CB 0.834 31.927 31.700 -1.011 0.000 0.881 52 G N 1.971 110.368 108.800 -0.672 0.000 2.588 52 G HA2 0.128 4.088 3.960 0.000 0.000 0.281 52 G HA3 0.128 4.088 3.960 0.000 0.000 0.281 52 G C 0.452 175.176 174.900 -0.293 0.000 1.236 52 G CA -0.418 44.444 45.100 -0.395 0.000 0.969 52 G HN 0.510 nan 8.290 nan 0.000 0.504 53 D N -1.538 118.749 120.400 -0.187 0.000 2.347 53 D HA -0.129 4.511 4.640 0.000 0.000 0.215 53 D C 2.073 178.308 176.300 -0.108 0.000 0.976 53 D CA 0.716 54.638 54.000 -0.131 0.000 0.884 53 D CB -0.207 40.543 40.800 -0.083 0.000 0.915 53 D HN 0.463 nan 8.370 nan 0.000 0.526 54 I N -1.765 118.735 120.570 -0.117 0.000 3.111 54 I HA 0.030 4.201 4.170 0.000 0.000 0.272 54 I C 0.176 176.236 176.117 -0.095 0.000 1.268 54 I CA 0.020 61.274 61.300 -0.078 0.000 1.467 54 I CB -0.256 37.712 38.000 -0.053 0.000 1.087 54 I HN -0.141 nan 8.210 nan 0.000 0.467 55 I N 2.914 123.389 120.570 -0.158 0.000 2.372 55 I HA 0.007 4.177 4.170 0.000 0.000 0.298 55 I C 1.387 177.455 176.117 -0.081 0.000 1.137 55 I CA 0.105 61.331 61.300 -0.123 0.000 1.314 55 I CB 0.699 38.580 38.000 -0.198 0.000 1.444 55 I HN 0.065 nan 8.210 nan 0.000 0.541 56 V N 3.897 123.798 119.914 -0.021 0.000 2.913 56 V HA -0.142 3.979 4.120 0.000 0.000 0.260 56 V C 1.212 177.178 176.094 -0.213 0.000 1.098 56 V CA 0.822 63.095 62.300 -0.046 0.000 1.121 56 V CB -0.688 31.169 31.823 0.058 0.000 0.714 56 V HN 0.707 nan 8.190 nan 0.000 0.487 57 D N 1.590 121.788 120.400 -0.336 0.000 2.520 57 D HA -0.024 4.617 4.640 0.000 0.000 0.243 57 D C -0.971 175.061 176.300 -0.446 0.000 1.160 57 D CA -1.608 51.920 54.000 -0.787 0.000 0.877 57 D CB 1.503 42.037 40.800 -0.444 0.000 1.150 57 D HN 0.161 nan 8.370 nan 0.000 0.494 58 P HA -0.169 nan 4.420 nan 0.000 0.220 58 P C -0.029 177.182 177.300 -0.147 0.000 1.144 58 P CA 0.977 63.953 63.100 -0.206 0.000 0.800 58 P CB 0.193 31.810 31.700 -0.138 0.000 0.772 59 N N -0.794 117.812 118.700 -0.156 0.000 2.841 59 N HA 0.223 4.963 4.740 0.000 0.000 0.257 59 N C -2.041 173.421 175.510 -0.080 0.000 1.396 59 N CA -2.026 50.971 53.050 -0.089 0.000 0.823 59 N CB 0.981 39.439 38.487 -0.049 0.000 1.162 59 N HN -0.226 nan 8.380 nan 0.000 0.503 60 P HA -0.220 nan 4.420 nan 0.000 0.218 60 P C 0.993 178.313 177.300 0.032 0.000 1.150 60 P CA 1.603 64.667 63.100 -0.061 0.000 0.841 60 P CB 0.087 31.703 31.700 -0.140 0.000 0.784 61 T N -2.656 111.912 114.554 0.022 0.000 2.977 61 T HA -0.072 4.278 4.350 0.000 0.000 0.271 61 T C 1.496 176.240 174.700 0.073 0.000 1.105 61 T CA 0.873 63.016 62.100 0.071 0.000 1.116 61 T CB -0.405 68.480 68.868 0.028 0.000 0.878 61 T HN 0.120 nan 8.240 nan 0.000 0.509 62 K N 1.575 122.007 120.400 0.053 0.000 2.076 62 K HA 0.199 4.519 4.320 0.000 0.000 0.204 62 K C 2.487 179.125 176.600 0.064 0.000 1.051 62 K CA 0.791 57.107 56.287 0.048 0.000 0.949 62 K CB -0.429 32.099 32.500 0.045 0.000 0.726 62 K HN 0.327 nan 8.250 nan 0.000 0.443 63 S N 0.018 115.784 115.700 0.111 0.000 2.478 63 S HA 0.083 4.553 4.470 0.000 0.000 0.222 63 S C 0.228 174.977 174.600 0.248 0.000 1.008 63 S CA -0.210 58.063 58.200 0.122 0.000 0.928 63 S CB 0.024 63.361 63.200 0.229 0.000 0.781 63 S HN 0.215 nan 8.310 nan 0.000 0.518 64 F N 2.343 122.356 119.950 0.104 0.000 2.482 64 F HA 0.524 5.051 4.527 0.000 0.000 0.331 64 F C -0.823 174.979 175.800 0.003 0.000 1.115 64 F CA -0.770 57.290 58.000 0.100 0.000 0.955 64 F CB 1.101 40.105 39.000 0.007 0.000 1.136 64 F HN -0.119 nan 8.300 nan 0.000 0.452 65 D N 2.666 122.749 120.400 -0.529 0.000 2.661 65 D HA 0.428 5.069 4.640 0.000 0.000 0.228 65 D C -1.283 174.630 176.300 -0.645 0.000 1.210 65 D CA -0.185 53.564 54.000 -0.418 0.000 0.826 65 D CB 2.682 43.355 40.800 -0.211 0.000 1.542 65 D HN 0.618 nan 8.370 nan 0.000 0.447 66 T N -2.150 112.125 114.554 -0.465 0.000 2.883 66 T HA 0.815 5.165 4.350 0.000 0.000 0.301 66 T C -1.200 173.288 174.700 -0.354 0.000 1.158 66 T CA -0.847 60.947 62.100 -0.509 0.000 1.007 66 T CB 2.031 70.541 68.868 -0.596 0.000 1.186 66 T HN 0.411 nan 8.240 nan 0.000 0.499 67 A N 1.712 124.313 122.820 -0.366 0.000 2.422 67 A HA 0.830 5.150 4.320 0.000 0.000 0.302 67 A C -1.052 176.219 177.584 -0.521 0.000 1.041 67 A CA -0.937 50.858 52.037 -0.403 0.000 0.708 67 A CB 0.993 19.841 19.000 -0.254 0.000 1.257 67 A HN 0.894 nan 8.150 nan 0.000 0.414 68 I N 1.748 121.930 120.570 -0.646 0.000 2.418 68 I HA 0.377 4.547 4.170 0.000 0.000 0.287 68 I C -1.543 174.227 176.117 -0.578 0.000 1.008 68 I CA -0.315 60.717 61.300 -0.447 0.000 1.104 68 I CB 1.651 39.501 38.000 -0.250 0.000 1.264 68 I HN 0.610 nan 8.210 nan 0.000 0.438 69 Y N 7.008 127.371 120.300 0.104 0.000 2.686 69 Y HA 0.337 4.887 4.550 0.000 0.000 0.331 69 Y C -2.003 173.977 175.900 0.134 0.000 0.996 69 Y CA -2.211 55.945 58.100 0.093 0.000 1.293 69 Y CB 0.713 39.208 38.460 0.058 0.000 1.092 69 Y HN 0.420 nan 8.280 nan 0.000 0.524 70 P HA -0.179 nan 4.420 nan 0.000 0.213 70 P C 0.990 178.323 177.300 0.056 0.000 1.170 70 P CA 1.825 65.013 63.100 0.146 0.000 0.902 70 P CB 0.522 32.296 31.700 0.123 0.000 0.789 71 D N -1.300 119.147 120.400 0.079 0.000 2.149 71 D HA -0.166 4.474 4.640 0.000 0.000 0.198 71 D C 1.998 178.315 176.300 0.029 0.000 0.990 71 D CA 1.028 55.053 54.000 0.041 0.000 0.839 71 D CB -0.495 40.333 40.800 0.046 0.000 0.948 71 D HN -0.003 nan 8.370 nan 0.000 0.460 72 R N 0.548 121.090 120.500 0.070 0.000 2.240 72 R HA 0.045 4.385 4.340 0.000 0.000 0.203 72 R C 0.269 176.598 176.300 0.049 0.000 1.011 72 R CA 0.216 56.348 56.100 0.054 0.000 1.007 72 R CB 0.054 30.394 30.300 0.067 0.000 0.911 72 R HN 0.179 nan 8.270 nan 0.000 0.468 73 K N 0.339 120.755 120.400 0.026 0.000 3.167 73 K HA -0.177 4.143 4.320 0.000 0.000 0.272 73 K C -0.203 176.472 176.600 0.126 0.000 1.137 73 K CA 0.977 57.199 56.287 -0.107 0.000 0.800 73 K CB -1.935 30.474 32.500 -0.151 0.000 1.253 73 K HN 0.392 nan 8.250 nan 0.000 0.497 74 I N -3.158 117.605 120.570 0.323 0.000 2.934 74 I HA 0.701 4.871 4.170 0.000 0.000 0.306 74 I C -0.447 175.910 176.117 0.399 0.000 1.110 74 I CA -1.500 60.035 61.300 0.392 0.000 1.019 74 I CB 2.142 40.304 38.000 0.270 0.000 1.227 74 I HN -0.067 nan 8.210 nan 0.000 0.434 75 I N 3.746 124.506 120.570 0.317 0.000 2.466 75 I HA 0.480 4.650 4.170 0.000 0.000 0.289 75 I C -0.909 175.240 176.117 0.054 0.000 1.026 75 I CA -1.030 60.326 61.300 0.094 0.000 1.078 75 I CB 2.199 40.248 38.000 0.082 0.000 1.249 75 I HN 0.306 nan 8.210 nan 0.000 0.429 76 V N 6.130 125.971 119.914 -0.121 0.000 2.417 76 V HA 0.423 4.544 4.120 0.000 0.000 0.291 76 V C -0.655 175.217 176.094 -0.370 0.000 1.024 76 V CA -0.523 61.718 62.300 -0.098 0.000 0.861 76 V CB 1.327 33.154 31.823 0.006 0.000 0.985 76 V HN 0.362 nan 8.190 nan 0.000 0.436 77 F N 5.380 125.139 119.950 -0.318 0.000 2.411 77 F HA 0.706 5.234 4.527 0.000 0.000 0.352 77 F C -0.248 175.269 175.800 -0.471 0.000 1.123 77 F CA -0.634 57.084 58.000 -0.469 0.000 1.044 77 F CB 1.552 40.166 39.000 -0.644 0.000 1.135 77 F HN 0.221 nan 8.300 nan 0.000 0.461 78 L N 5.151 126.220 121.223 -0.256 0.000 2.372 78 L HA 0.412 4.752 4.340 0.000 0.000 0.274 78 L C -1.152 175.690 176.870 -0.047 0.000 0.988 78 L CA -0.409 54.342 54.840 -0.149 0.000 0.833 78 L CB 1.461 43.435 42.059 -0.141 0.000 1.236 78 L HN 0.432 nan 8.230 nan 0.000 0.410 79 F N 3.676 123.594 119.950 -0.054 0.000 2.449 79 F HA 0.835 5.362 4.527 0.001 0.000 0.342 79 F C -0.403 175.422 175.800 0.042 0.000 1.127 79 F CA -0.853 57.191 58.000 0.073 0.000 0.975 79 F CB 1.480 40.650 39.000 0.282 0.000 1.146 79 F HN 0.459 nan 8.300 nan 0.000 0.444 80 A N 5.523 127.911 122.820 -0.720 0.000 2.522 80 A HA 0.335 4.655 4.320 0.000 0.000 0.285 80 A C -0.608 176.580 177.584 -0.660 0.000 1.198 80 A CA -0.672 50.996 52.037 -0.615 0.000 0.742 80 A CB 0.478 19.322 19.000 -0.260 0.000 1.176 80 A HN 0.667 nan 8.150 nan 0.000 0.444 81 E N 2.025 121.749 120.200 -0.793 0.000 2.924 81 E HA -0.153 4.197 4.350 0.000 0.000 0.236 81 E C 0.227 176.770 176.600 -0.095 0.000 1.028 81 E CA 0.559 56.775 56.400 -0.307 0.000 0.952 81 E CB 0.273 29.904 29.700 -0.116 0.000 0.918 81 E HN 0.673 nan 8.360 nan 0.000 0.536 82 D N 2.748 123.191 120.400 0.071 0.000 2.264 82 D HA -0.141 4.499 4.640 0.000 0.000 0.208 82 D C 1.835 178.159 176.300 0.039 0.000 0.966 82 D CA 1.483 55.543 54.000 0.101 0.000 0.864 82 D CB 0.233 41.145 40.800 0.186 0.000 0.933 82 D HN 0.473 nan 8.370 nan 0.000 0.499 83 S N -1.035 114.585 115.700 -0.134 0.000 2.383 83 S HA 0.009 4.479 4.470 0.000 0.000 0.227 83 S C 2.018 176.505 174.600 -0.189 0.000 1.026 83 S CA 1.382 59.364 58.200 -0.364 0.000 0.981 83 S CB -0.479 62.186 63.200 -0.892 0.000 0.818 83 S HN 0.438 nan 8.310 nan 0.000 0.472 84 G N 0.267 108.979 108.800 -0.146 0.000 2.157 84 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 84 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 84 G C 0.694 175.540 174.900 -0.090 0.000 0.979 84 G CA 1.006 46.049 45.100 -0.095 0.000 0.650 84 G HN 1.415 nan 8.290 nan 0.000 0.529 85 T N -3.397 111.085 114.554 -0.120 0.000 3.043 85 T HA 0.503 4.853 4.350 0.000 0.000 0.272 85 T C 2.095 176.753 174.700 -0.070 0.000 0.990 85 T CA 1.508 63.554 62.100 -0.090 0.000 0.897 85 T CB 0.836 69.640 68.868 -0.106 0.000 1.111 85 T HN 2.109 nan 8.240 nan 0.000 0.529 86 G N 0.961 109.717 108.800 -0.073 0.000 2.157 86 G HA2 -0.162 3.798 3.960 0.000 0.000 0.239 86 G HA3 -0.162 3.798 3.960 0.000 0.000 0.239 86 G C 1.117 176.010 174.900 -0.012 0.000 0.982 86 G CA 0.250 45.338 45.100 -0.019 0.000 0.650 86 G HN 1.010 nan 8.290 nan 0.000 0.527 87 A N -0.098 122.659 122.820 -0.105 0.000 1.855 87 A HA 0.221 4.542 4.320 0.000 0.000 0.215 87 A C 1.651 179.297 177.584 0.104 0.000 1.191 87 A CA 1.978 53.960 52.037 -0.091 0.000 0.613 87 A CB -0.390 18.432 19.000 -0.297 0.000 0.829 87 A HN 0.740 nan 8.150 nan 0.000 0.442 88 Y N 0.393 120.740 120.300 0.079 0.000 2.547 88 Y HA 0.543 5.094 4.550 0.001 0.000 0.325 88 Y C 1.164 177.195 175.900 0.220 0.000 1.165 88 Y CA -0.967 57.208 58.100 0.126 0.000 1.300 88 Y CB -1.710 36.821 38.460 0.118 0.000 1.126 88 Y HN 0.308 nan 8.280 nan 0.000 0.513 89 A N 0.389 123.396 122.820 0.312 0.000 2.407 89 A HA 0.372 4.692 4.320 0.000 0.000 0.248 89 A C 0.285 178.034 177.584 0.274 0.000 1.082 89 A CA -0.522 51.708 52.037 0.323 0.000 0.785 89 A CB 0.050 19.174 19.000 0.206 0.000 1.020 89 A HN 0.365 nan 8.150 nan 0.000 0.489 90 I N 2.357 123.083 120.570 0.259 0.000 2.494 90 I HA 0.062 4.232 4.170 0.000 0.000 0.289 90 I C 1.113 177.312 176.117 0.137 0.000 1.106 90 I CA 0.441 61.815 61.300 0.124 0.000 1.369 90 I CB 0.722 38.731 38.000 0.014 0.000 1.410 90 I HN 0.858 nan 8.210 nan 0.000 0.523 91 T N 2.039 116.659 114.554 0.111 0.000 3.040 91 T HA 0.195 4.545 4.350 0.000 0.000 0.266 91 T C 0.228 174.977 174.700 0.083 0.000 1.005 91 T CA -0.436 61.723 62.100 0.098 0.000 0.906 91 T CB 0.035 68.956 68.868 0.088 0.000 1.082 91 T HN 0.614 nan 8.240 nan 0.000 0.531 92 K N 0.656 121.105 120.400 0.082 0.000 2.469 92 K HA 0.617 4.937 4.320 0.000 0.000 0.254 92 K C -1.971 174.684 176.600 0.090 0.000 0.939 92 K CA -0.941 55.389 56.287 0.072 0.000 0.812 92 K CB 1.458 33.989 32.500 0.052 0.000 1.301 92 K HN -0.252 nan 8.250 nan 0.000 0.433 93 D N 0.493 120.946 120.400 0.087 0.000 2.423 93 D HA 0.461 5.101 4.640 0.000 0.000 0.238 93 D C 0.530 176.898 176.300 0.112 0.000 1.142 93 D CA 1.209 55.276 54.000 0.111 0.000 0.884 93 D CB 1.201 42.045 40.800 0.073 0.000 1.199 93 D HN 0.845 nan 8.370 nan 0.000 0.438 94 G N -0.567 108.333 108.800 0.166 0.000 2.367 94 G HA2 0.176 4.136 3.960 0.000 0.000 0.272 94 G HA3 0.176 4.136 3.960 0.000 0.000 0.272 94 G C -1.492 173.534 174.900 0.210 0.000 1.271 94 G CA -0.749 44.451 45.100 0.167 0.000 0.893 94 G HN 0.386 nan 8.290 nan 0.000 0.485 95 V N 1.701 121.672 119.914 0.094 0.000 2.408 95 V HA 0.361 4.481 4.120 0.000 0.000 0.267 95 V C 1.052 177.076 176.094 -0.118 0.000 1.047 95 V CA 0.109 62.382 62.300 -0.045 0.000 0.937 95 V CB 0.848 32.606 31.823 -0.109 0.000 0.999 95 V HN 0.672 nan 8.190 nan 0.000 0.472 96 F N 4.872 124.627 119.950 -0.326 0.000 2.219 96 F HA 0.534 5.061 4.527 0.000 0.000 0.294 96 F C 0.926 176.535 175.800 -0.317 0.000 1.086 96 F CA 0.726 58.431 58.000 -0.492 0.000 1.330 96 F CB 0.290 38.731 39.000 -0.931 0.000 1.047 96 F HN 0.522 nan 8.300 nan 0.000 0.495 97 A N -0.082 122.549 122.820 -0.314 0.000 2.610 97 A HA 0.669 4.990 4.320 0.000 0.000 0.291 97 A C -1.350 176.172 177.584 -0.102 0.000 1.086 97 A CA -0.889 50.971 52.037 -0.296 0.000 0.677 97 A CB 1.064 20.079 19.000 0.026 0.000 1.278 97 A HN 0.100 nan 8.150 nan 0.000 0.414 98 K N 0.921 121.275 120.400 -0.077 0.000 2.545 98 K HA 0.585 4.905 4.320 0.000 0.000 0.252 98 K C -1.356 175.263 176.600 0.033 0.000 0.948 98 K CA -0.005 56.261 56.287 -0.034 0.000 0.827 98 K CB 1.833 34.281 32.500 -0.087 0.000 1.128 98 K HN 0.571 nan 8.250 nan 0.000 0.429 99 I N 3.242 123.862 120.570 0.083 0.000 2.342 99 I HA 0.291 4.462 4.170 0.000 0.000 0.291 99 I C 0.125 176.259 176.117 0.028 0.000 1.010 99 I CA -0.523 60.827 61.300 0.083 0.000 1.308 99 I CB 0.865 38.950 38.000 0.142 0.000 1.400 99 I HN 0.306 nan 8.210 nan 0.000 0.488 100 R N 5.544 126.046 120.500 0.003 0.000 2.229 100 R HA 0.764 5.105 4.340 0.000 0.000 0.332 100 R C -0.757 175.538 176.300 -0.008 0.000 0.989 100 R CA -0.509 55.587 56.100 -0.005 0.000 0.842 100 R CB 1.750 32.041 30.300 -0.015 0.000 1.119 100 R HN 0.756 nan 8.270 nan 0.000 0.456 101 A N 2.047 124.868 122.820 0.002 0.000 2.475 101 A HA 0.521 4.841 4.320 0.000 0.000 0.301 101 A C -0.615 176.980 177.584 0.018 0.000 1.059 101 A CA -0.679 51.363 52.037 0.009 0.000 0.710 101 A CB 1.924 20.934 19.000 0.017 0.000 1.288 101 A HN 0.506 nan 8.150 nan 0.000 0.408 102 T N 1.813 116.382 114.554 0.025 0.000 2.743 102 T HA 0.422 4.772 4.350 0.000 0.000 0.293 102 T C 0.072 174.792 174.700 0.033 0.000 0.945 102 T CA -0.192 61.922 62.100 0.024 0.000 1.030 102 T CB 0.768 69.650 68.868 0.022 0.000 0.912 102 T HN 0.478 nan 8.240 nan 0.000 0.483 103 V N 5.382 125.312 119.914 0.026 0.000 2.446 103 V HA 0.103 4.223 4.120 0.000 0.000 0.276 103 V C 1.155 177.264 176.094 0.026 0.000 1.030 103 V CA 0.206 62.522 62.300 0.027 0.000 1.033 103 V CB 0.381 32.213 31.823 0.016 0.000 0.993 103 V HN 0.861 nan 8.190 nan 0.000 0.477 104 K N 2.672 123.091 120.400 0.032 0.000 2.354 104 K HA 0.233 4.553 4.320 0.000 0.000 0.194 104 K C 0.622 177.235 176.600 0.021 0.000 1.038 104 K CA 0.276 56.579 56.287 0.028 0.000 1.052 104 K CB 0.803 33.324 32.500 0.035 0.000 0.861 104 K HN 0.615 nan 8.250 nan 0.000 0.535 105 S N -0.218 115.494 115.700 0.019 0.000 2.570 105 S HA 0.152 4.622 4.470 0.000 0.000 0.270 105 S C 0.122 174.726 174.600 0.006 0.000 1.149 105 S CA -0.738 57.470 58.200 0.013 0.000 0.837 105 S CB 1.657 64.867 63.200 0.016 0.000 1.124 105 S HN 0.107 nan 8.310 nan 0.000 0.465 106 S N 1.756 117.457 115.700 0.002 0.000 2.593 106 S HA 0.439 4.909 4.470 0.000 0.000 0.217 106 S C 0.884 175.477 174.600 -0.013 0.000 0.966 106 S CA 0.099 58.295 58.200 -0.005 0.000 0.914 106 S CB -0.496 62.703 63.200 -0.002 0.000 0.776 106 S HN 1.155 nan 8.310 nan 0.000 0.523 107 A N 2.711 125.526 122.820 -0.008 0.000 2.425 107 A HA 0.543 4.863 4.320 0.000 0.000 0.242 107 A C -2.424 175.128 177.584 -0.053 0.000 1.077 107 A CA -1.422 50.608 52.037 -0.011 0.000 0.781 107 A CB -0.502 18.505 19.000 0.011 0.000 1.020 107 A HN 0.255 nan 8.150 nan 0.000 0.494 108 P HA 0.237 nan 4.420 nan 0.000 0.266 108 P C 0.117 177.242 177.300 -0.293 0.000 1.195 108 P CA 0.473 63.402 63.100 -0.286 0.000 0.768 108 P CB 0.672 32.084 31.700 -0.480 0.000 0.838 109 G N 2.574 111.205 108.800 -0.281 0.000 3.102 109 G HA2 0.349 4.309 3.960 0.000 0.000 0.345 109 G HA3 0.349 4.309 3.960 0.000 0.000 0.345 109 G C -1.038 173.794 174.900 -0.113 0.000 1.200 109 G CA -0.181 44.854 45.100 -0.109 0.000 1.163 109 G HN 0.316 nan 8.290 nan 0.000 0.465 110 Y N 1.618 121.966 120.300 0.080 0.000 2.346 110 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 110 Y C 0.655 176.620 175.900 0.108 0.000 1.178 110 Y CA -0.671 57.473 58.100 0.073 0.000 1.331 110 Y CB 1.416 39.908 38.460 0.055 0.000 1.253 110 Y HN 0.206 nan 8.280 nan 0.000 0.529 111 I N 3.650 124.361 120.570 0.236 0.000 2.466 111 I HA 0.187 4.358 4.170 0.000 0.000 0.279 111 I C -0.278 175.861 176.117 0.035 0.000 1.033 111 I CA -0.574 60.824 61.300 0.163 0.000 1.123 111 I CB 0.906 38.972 38.000 0.111 0.000 1.237 111 I HN 0.629 nan 8.210 nan 0.000 0.460 112 T N 2.174 116.765 114.554 0.062 0.000 2.918 112 T HA 0.560 4.910 4.350 0.000 0.000 0.286 112 T C -0.354 174.350 174.700 0.006 0.000 1.026 112 T CA -0.659 61.445 62.100 0.007 0.000 1.031 112 T CB 2.233 71.124 68.868 0.039 0.000 1.046 112 T HN 0.176 nan 8.240 nan 0.000 0.479 113 F N 1.961 121.827 119.950 -0.142 0.000 2.495 113 F HA 0.378 4.905 4.527 0.000 0.000 0.365 113 F C 0.654 176.469 175.800 0.025 0.000 1.090 113 F CA -0.748 57.225 58.000 -0.044 0.000 1.235 113 F CB 0.877 39.782 39.000 -0.159 0.000 1.119 113 F HN 0.766 nan 8.300 nan 0.000 0.562 114 D N 2.474 122.503 120.400 -0.618 0.000 2.856 114 D HA 0.122 4.762 4.640 0.000 0.000 0.283 114 D C -0.580 175.156 176.300 -0.940 0.000 1.051 114 D CA 0.601 54.252 54.000 -0.582 0.000 0.965 114 D CB 0.383 41.103 40.800 -0.133 0.000 1.201 114 D HN 0.690 nan 8.370 nan 0.000 0.474 115 E N -0.365 119.316 120.200 -0.864 0.000 2.380 115 E HA 0.407 4.758 4.350 0.000 0.000 0.281 115 E C -1.536 175.082 176.600 0.031 0.000 0.999 115 E CA -0.687 55.439 56.400 -0.456 0.000 0.800 115 E CB 2.034 31.638 29.700 -0.161 0.000 1.228 115 E HN -0.143 nan 8.360 nan 0.000 0.436 116 V N 1.670 121.735 119.914 0.252 0.000 2.713 116 V HA 0.735 4.855 4.120 0.000 0.000 0.307 116 V C 0.752 177.022 176.094 0.294 0.000 1.052 116 V CA 0.082 62.627 62.300 0.408 0.000 0.967 116 V CB 1.253 33.328 31.823 0.420 0.000 1.019 116 V HN 0.837 nan 8.190 nan 0.000 0.459 117 G N 1.400 110.400 108.800 0.333 0.000 3.345 117 G HA2 0.611 4.571 3.960 0.000 0.000 0.202 117 G HA3 0.611 4.571 3.960 0.000 0.000 0.202 117 G C 0.321 175.370 174.900 0.249 0.000 1.740 117 G CA 0.030 45.265 45.100 0.224 0.000 0.806 117 G HN 1.085 nan 8.290 nan 0.000 0.718 118 G N -1.555 107.380 108.800 0.225 0.000 2.502 118 G HA2 0.509 4.469 3.960 0.000 0.000 0.305 118 G HA3 0.509 4.469 3.960 0.000 0.000 0.305 118 G C -1.725 173.380 174.900 0.342 0.000 1.190 118 G CA -0.488 44.746 45.100 0.224 0.000 0.933 118 G HN 0.419 nan 8.290 nan 0.000 0.503 119 F N 0.277 120.311 119.950 0.140 0.000 3.692 119 F HA 0.519 5.047 4.527 0.000 0.000 0.410 119 F C -0.151 175.706 175.800 0.095 0.000 1.124 119 F CA -0.734 57.350 58.000 0.140 0.000 1.474 119 F CB 0.618 39.692 39.000 0.124 0.000 2.346 119 F HN 0.783 nan 8.300 nan 0.000 0.789 120 A N 2.732 125.665 122.820 0.188 0.000 2.413 120 A HA 0.734 5.055 4.320 0.000 0.000 0.307 120 A C -0.851 176.811 177.584 0.130 0.000 1.087 120 A CA -0.615 51.518 52.037 0.160 0.000 0.750 120 A CB 1.162 20.228 19.000 0.111 0.000 1.296 120 A HN 0.534 nan 8.150 nan 0.000 0.423 121 D N 0.191 120.663 120.400 0.120 0.000 2.398 121 D HA 0.055 4.695 4.640 0.000 0.000 0.264 121 D C 0.477 176.826 176.300 0.082 0.000 1.263 121 D CA -0.446 53.617 54.000 0.105 0.000 1.037 121 D CB 0.283 41.137 40.800 0.090 0.000 1.101 121 D HN 0.272 nan 8.370 nan 0.000 0.551 122 N N -0.734 118.011 118.700 0.075 0.000 2.453 122 N HA -0.088 4.652 4.740 0.000 0.000 0.183 122 N C -0.039 175.495 175.510 0.039 0.000 1.041 122 N CA 0.566 53.650 53.050 0.056 0.000 0.900 122 N CB -0.112 38.407 38.487 0.054 0.000 0.961 122 N HN 0.384 nan 8.380 nan 0.000 0.443 123 D N 0.470 120.895 120.400 0.041 0.000 2.358 123 D HA 0.152 4.793 4.640 0.000 0.000 0.224 123 D C 0.764 177.084 176.300 0.034 0.000 1.123 123 D CA -0.155 53.864 54.000 0.032 0.000 0.833 123 D CB 0.326 41.144 40.800 0.031 0.000 0.946 123 D HN 0.115 nan 8.370 nan 0.000 0.505 124 L N -0.407 120.840 121.223 0.040 0.000 4.232 124 L HA -0.212 4.128 4.340 0.000 0.000 0.415 124 L C -0.272 176.628 176.870 0.051 0.000 1.168 124 L CA 0.111 54.977 54.840 0.043 0.000 0.966 124 L CB -1.822 40.255 42.059 0.030 0.000 2.052 124 L HN -0.064 nan 8.230 nan 0.000 0.887 125 V N 0.707 120.655 119.914 0.056 0.000 2.498 125 V HA 0.218 4.338 4.120 0.000 0.000 0.279 125 V C 1.001 177.142 176.094 0.079 0.000 1.048 125 V CA -0.523 61.812 62.300 0.057 0.000 0.967 125 V CB 1.544 33.396 31.823 0.048 0.000 0.988 125 V HN 0.058 nan 8.190 nan 0.000 0.473 126 E N 3.744 123.992 120.200 0.080 0.000 2.384 126 E HA 0.182 4.532 4.350 0.000 0.000 0.266 126 E C -0.358 176.297 176.600 0.091 0.000 1.012 126 E CA -0.178 56.285 56.400 0.106 0.000 0.901 126 E CB 0.808 30.565 29.700 0.094 0.000 0.967 126 E HN 0.506 nan 8.360 nan 0.000 0.435 127 Q N 1.304 121.177 119.800 0.122 0.000 2.226 127 Q HA 0.255 4.596 4.340 0.000 0.000 0.256 127 Q C -0.101 175.868 176.000 -0.052 0.000 0.962 127 Q CA -0.558 55.276 55.803 0.051 0.000 0.887 127 Q CB 1.805 30.607 28.738 0.107 0.000 1.282 127 Q HN 0.322 nan 8.270 nan 0.000 0.449 128 K N 1.295 121.636 120.400 -0.098 0.000 2.312 128 K HA 0.387 4.707 4.320 0.000 0.000 0.287 128 K C -1.044 175.385 176.600 -0.286 0.000 1.062 128 K CA -0.173 56.029 56.287 -0.142 0.000 0.934 128 K CB 0.454 32.895 32.500 -0.100 0.000 1.027 128 K HN 0.310 nan 8.250 nan 0.000 0.478 129 V N 2.326 122.023 119.914 -0.362 0.000 2.823 129 V HA 0.419 4.540 4.120 0.000 0.000 0.312 129 V C -0.760 175.087 176.094 -0.412 0.000 1.072 129 V CA -0.965 60.977 62.300 -0.596 0.000 0.937 129 V CB 2.128 33.323 31.823 -1.047 0.000 1.013 129 V HN 0.821 nan 8.190 nan 0.000 0.430 130 S N 2.563 117.957 115.700 -0.511 0.000 2.538 130 S HA 0.810 5.281 4.470 0.000 0.000 0.288 130 S C -1.193 173.105 174.600 -0.504 0.000 1.108 130 S CA -0.364 57.641 58.200 -0.325 0.000 0.971 130 S CB 1.334 64.397 63.200 -0.229 0.000 1.041 130 S HN 0.443 nan 8.310 nan 0.000 0.483 131 F N 1.823 121.473 119.950 -0.500 0.000 2.469 131 F HA 0.613 5.140 4.527 0.000 0.000 0.332 131 F C 0.068 175.716 175.800 -0.253 0.000 1.103 131 F CA -0.900 56.797 58.000 -0.504 0.000 0.979 131 F CB 1.015 39.448 39.000 -0.946 0.000 1.137 131 F HN 0.337 nan 8.300 nan 0.000 0.463 132 I N 3.136 123.687 120.570 -0.031 0.000 2.406 132 I HA 0.274 4.444 4.170 0.000 0.000 0.290 132 I C -0.615 175.508 176.117 0.010 0.000 0.999 132 I CA -0.889 60.408 61.300 -0.005 0.000 1.124 132 I CB 1.387 39.372 38.000 -0.026 0.000 1.289 132 I HN 0.450 nan 8.210 nan 0.000 0.441 133 D N 3.931 124.347 120.400 0.027 0.000 2.377 133 D HA 0.584 5.224 4.640 0.000 0.000 0.245 133 D C 0.397 176.719 176.300 0.037 0.000 1.196 133 D CA 0.090 54.099 54.000 0.014 0.000 0.962 133 D CB 1.554 42.382 40.800 0.046 0.000 1.127 133 D HN 0.766 nan 8.370 nan 0.000 0.471 134 G N -2.227 106.600 108.800 0.045 0.000 2.694 134 G HA2 0.674 4.634 3.960 0.000 0.000 0.246 134 G HA3 0.674 4.634 3.960 0.000 0.000 0.246 134 G C -0.418 174.534 174.900 0.087 0.000 1.205 134 G CA 0.112 45.255 45.100 0.071 0.000 0.891 134 G HN 0.817 nan 8.290 nan 0.000 0.515 135 G N -2.429 106.406 108.800 0.058 0.000 2.340 135 G HA2 0.476 4.436 3.960 0.000 0.000 0.282 135 G HA3 0.476 4.436 3.960 0.000 0.000 0.282 135 G C -1.729 173.173 174.900 0.003 0.000 1.312 135 G CA 0.145 45.269 45.100 0.039 0.000 0.942 135 G HN 1.432 nan 8.290 nan 0.000 0.495 136 V N 1.668 121.566 119.914 -0.027 0.000 2.398 136 V HA 0.531 4.651 4.120 0.000 0.000 0.286 136 V C 0.178 176.222 176.094 -0.084 0.000 1.026 136 V CA -0.316 61.965 62.300 -0.032 0.000 0.868 136 V CB 1.162 32.981 31.823 -0.007 0.000 0.982 136 V HN 0.976 nan 8.190 nan 0.000 0.443 137 N N 1.721 120.383 118.700 -0.064 0.000 2.727 137 N HA -0.141 4.600 4.740 0.000 0.000 0.251 137 N C -0.435 174.993 175.510 -0.137 0.000 1.040 137 N CA 1.191 54.195 53.050 -0.076 0.000 0.712 137 N CB -0.885 37.563 38.487 -0.065 0.000 0.912 137 N HN 0.844 nan 8.380 nan 0.000 0.545 138 V N 0.000 119.837 119.914 -0.128 0.000 2.409 138 V HA 0.000 4.120 4.120 0.000 0.000 0.244 138 V CA 0.000 62.203 62.300 -0.161 0.000 1.235 138 V CB 0.000 31.700 31.823 -0.206 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556