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 1mkb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDKRESYTKE DLLASGRGEL FGAKGPQLPA PNMLMMDRVV KMTETGGNFD DATA SEQUENCE KGYVEAELDI NPDLWFFGCH FIGDPVMPGC LGLDAMWQLV GFYLGWLGGE DATA SEQUENCE GKGRALGVGE VKFTGQVLPT AKKVTYRIHF KRIVNRRLIM GLADGEVLVD DATA SEQUENCE GRLIYTASDL KVGLFQDTSA F 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 0.000 176.021 176.094 -0.122 0.000 1.182 1 V CA 0.000 62.236 62.300 -0.107 0.000 1.235 1 V CB 0.000 31.759 31.823 -0.107 0.000 1.184 2 D N 2.675 123.064 120.400 -0.017 0.000 2.352 2 D HA 0.354 4.998 4.640 0.005 0.000 0.245 2 D C 0.054 176.358 176.300 0.007 0.000 1.224 2 D CA 0.224 54.213 54.000 -0.018 0.000 0.879 2 D CB 0.880 41.699 40.800 0.031 0.000 1.057 2 D HN 0.575 nan 8.370 nan 0.000 0.491 3 K N 3.057 123.377 120.400 -0.133 0.000 2.368 3 K HA 0.303 4.627 4.320 0.005 0.000 0.282 3 K C 0.490 177.180 176.600 0.149 0.000 1.035 3 K CA -0.096 56.109 56.287 -0.136 0.000 0.973 3 K CB 1.415 33.573 32.500 -0.571 0.000 0.957 3 K HN 0.196 nan 8.250 nan 0.000 0.474 4 R N 1.361 122.106 120.500 0.407 0.000 2.854 4 R HA 0.103 4.446 4.340 0.005 0.000 0.271 4 R C 0.524 176.994 176.300 0.285 0.000 0.996 4 R CA -0.609 55.582 56.100 0.152 0.000 0.961 4 R CB 1.582 31.736 30.300 -0.243 0.000 1.182 4 R HN 0.695 nan 8.270 nan 0.000 0.479 5 E N 0.337 120.605 120.200 0.114 0.000 2.447 5 E HA 0.016 4.370 4.350 0.005 0.000 0.195 5 E C -0.637 175.983 176.600 0.033 0.000 1.028 5 E CA 0.204 56.685 56.400 0.135 0.000 0.876 5 E CB 0.543 30.324 29.700 0.134 0.000 0.885 5 E HN 0.523 nan 8.360 nan 0.000 0.500 6 S N -1.001 114.619 115.700 -0.132 0.000 2.541 6 S HA 0.528 5.001 4.470 0.005 0.000 0.271 6 S C -1.173 173.230 174.600 -0.327 0.000 1.133 6 S CA -0.876 57.272 58.200 -0.086 0.000 0.876 6 S CB 0.983 64.172 63.200 -0.018 0.000 1.105 6 S HN 0.096 nan 8.310 nan 0.000 0.470 7 Y N 0.641 121.011 120.300 0.118 0.000 2.512 7 Y HA 0.643 5.196 4.550 0.006 0.000 0.348 7 Y C 0.893 176.824 175.900 0.052 0.000 0.990 7 Y CA -0.630 57.539 58.100 0.114 0.000 1.033 7 Y CB 2.367 40.936 38.460 0.182 0.000 1.259 7 Y HN 0.975 nan 8.280 nan 0.000 0.461 8 T N -2.198 112.469 114.554 0.187 0.000 2.849 8 T HA 0.252 4.605 4.350 0.005 0.000 0.276 8 T C 1.098 175.847 174.700 0.081 0.000 0.971 8 T CA -0.728 61.434 62.100 0.103 0.000 0.949 8 T CB 1.289 70.201 68.868 0.074 0.000 1.093 8 T HN 0.558 nan 8.240 nan 0.000 0.545 9 K N 0.505 120.935 120.400 0.050 0.000 2.063 9 K HA -0.127 4.196 4.320 0.005 0.000 0.208 9 K C 1.975 178.591 176.600 0.028 0.000 1.048 9 K CA 1.732 58.036 56.287 0.030 0.000 0.928 9 K CB -0.762 31.755 32.500 0.027 0.000 0.713 9 K HN 0.697 nan 8.250 nan 0.000 0.442 10 E N 0.816 121.040 120.200 0.039 0.000 2.077 10 E HA -0.152 4.201 4.350 0.005 0.000 0.193 10 E C 1.729 178.354 176.600 0.042 0.000 0.989 10 E CA 1.580 58.002 56.400 0.036 0.000 0.800 10 E CB -0.234 29.490 29.700 0.040 0.000 0.746 10 E HN 0.394 nan 8.360 nan 0.000 0.452 11 D N 0.074 120.521 120.400 0.078 0.000 2.117 11 D HA -0.109 4.534 4.640 0.005 0.000 0.198 11 D C 2.031 178.343 176.300 0.019 0.000 0.982 11 D CA 0.755 54.815 54.000 0.100 0.000 0.828 11 D CB -0.117 40.851 40.800 0.280 0.000 0.967 11 D HN 0.188 nan 8.370 nan 0.000 0.464 12 L N 0.524 121.743 121.223 -0.007 0.000 2.083 12 L HA -0.138 4.205 4.340 0.005 0.000 0.209 12 L C 2.608 179.446 176.870 -0.054 0.000 1.083 12 L CA 0.660 55.448 54.840 -0.086 0.000 0.752 12 L CB -0.412 41.575 42.059 -0.121 0.000 0.899 12 L HN 0.041 nan 8.230 nan 0.000 0.433 13 L N -0.349 120.860 121.223 -0.023 0.000 2.109 13 L HA -0.127 4.216 4.340 0.005 0.000 0.207 13 L C 2.878 179.737 176.870 -0.018 0.000 1.086 13 L CA 0.976 55.807 54.840 -0.015 0.000 0.760 13 L CB -0.641 41.416 42.059 -0.003 0.000 0.910 13 L HN 0.209 nan 8.230 nan 0.000 0.437 14 A N -0.892 121.917 122.820 -0.019 0.000 1.969 14 A HA -0.217 4.106 4.320 0.005 0.000 0.218 14 A C 2.530 180.081 177.584 -0.054 0.000 1.169 14 A CA 1.890 53.911 52.037 -0.027 0.000 0.635 14 A CB -0.595 18.394 19.000 -0.019 0.000 0.810 14 A HN 0.359 nan 8.150 nan 0.000 0.445 15 S N -0.382 115.272 115.700 -0.077 0.000 2.399 15 S HA -0.024 4.449 4.470 0.005 0.000 0.231 15 S C 1.967 176.548 174.600 -0.031 0.000 1.022 15 S CA 1.554 59.695 58.200 -0.097 0.000 0.983 15 S CB -0.591 62.566 63.200 -0.071 0.000 0.803 15 S HN 0.681 nan 8.310 nan 0.000 0.480 16 G N 0.698 109.486 108.800 -0.020 0.000 2.470 16 G HA2 -0.108 3.856 3.960 0.005 0.000 0.220 16 G HA3 -0.108 3.856 3.960 0.005 0.000 0.220 16 G C 1.538 176.437 174.900 -0.002 0.000 1.121 16 G CA 0.178 45.276 45.100 -0.004 0.000 0.766 16 G HN 0.548 nan 8.290 nan 0.000 0.553 17 R N -0.640 119.854 120.500 -0.010 0.000 2.362 17 R HA 0.282 4.625 4.340 0.005 0.000 0.227 17 R C 1.540 177.839 176.300 -0.003 0.000 0.905 17 R CA 0.402 56.499 56.100 -0.005 0.000 1.067 17 R CB 0.504 30.800 30.300 -0.007 0.000 1.078 17 R HN 0.291 nan 8.270 nan 0.000 0.516 18 G N 1.716 110.511 108.800 -0.008 0.000 2.136 18 G HA2 -0.296 3.667 3.960 0.005 0.000 0.242 18 G HA3 -0.296 3.667 3.960 0.005 0.000 0.242 18 G C 0.369 175.262 174.900 -0.010 0.000 0.989 18 G CA 0.270 45.370 45.100 0.001 0.000 0.682 18 G HN 0.445 nan 8.290 nan 0.000 0.522 19 E N -1.166 119.015 120.200 -0.032 0.000 2.479 19 E HA 0.315 4.668 4.350 0.005 0.000 0.193 19 E C 2.167 178.737 176.600 -0.050 0.000 1.049 19 E CA 0.077 56.462 56.400 -0.025 0.000 0.870 19 E CB 0.276 29.967 29.700 -0.014 0.000 0.944 19 E HN 0.426 nan 8.360 nan 0.000 0.492 20 L N -0.764 120.374 121.223 -0.142 0.000 2.262 20 L HA 0.114 4.457 4.340 0.005 0.000 0.197 20 L C 1.059 177.818 176.870 -0.185 0.000 1.073 20 L CA 1.414 56.101 54.840 -0.255 0.000 0.800 20 L CB 0.172 41.903 42.059 -0.546 0.000 0.987 20 L HN 0.005 nan 8.230 nan 0.000 0.470 21 F N 0.333 120.281 119.950 -0.003 0.000 2.695 21 F HA 0.615 5.145 4.527 0.005 0.000 0.303 21 F C 1.190 176.976 175.800 -0.024 0.000 1.091 21 F CA -0.186 57.794 58.000 -0.034 0.000 1.300 21 F CB -0.699 38.255 39.000 -0.077 0.000 1.071 21 F HN 0.132 nan 8.300 nan 0.000 0.578 22 G N 0.165 109.037 108.800 0.120 0.000 2.662 22 G HA2 0.134 4.098 3.960 0.005 0.000 0.686 22 G HA3 0.134 4.098 3.960 0.005 0.000 0.686 22 G C 0.769 175.708 174.900 0.065 0.000 1.271 22 G CA -0.512 44.633 45.100 0.075 0.000 0.816 22 G HN 0.384 nan 8.290 nan 0.000 0.608 23 A N 0.269 123.114 122.820 0.041 0.000 1.986 23 A HA -0.048 4.276 4.320 0.005 0.000 0.220 23 A C 2.204 179.811 177.584 0.037 0.000 1.171 23 A CA 2.478 54.536 52.037 0.034 0.000 0.640 23 A CB -0.349 18.664 19.000 0.023 0.000 0.811 23 A HN 0.874 nan 8.150 nan 0.000 0.451 24 K N -0.232 120.189 120.400 0.035 0.000 2.432 24 K HA 0.137 4.460 4.320 0.005 0.000 0.196 24 K C 1.170 177.792 176.600 0.037 0.000 1.038 24 K CA 0.485 56.788 56.287 0.027 0.000 0.986 24 K CB -0.093 32.413 32.500 0.010 0.000 0.782 24 K HN 0.445 nan 8.250 nan 0.000 0.485 25 G N 1.982 110.823 108.800 0.068 0.000 2.528 25 G HA2 0.275 4.239 3.960 0.005 0.000 0.289 25 G HA3 0.275 4.239 3.960 0.005 0.000 0.289 25 G C -2.520 172.450 174.900 0.117 0.000 1.192 25 G CA -1.337 43.822 45.100 0.099 0.000 0.921 25 G HN -0.094 nan 8.290 nan 0.000 0.512 26 P HA 0.215 nan 4.420 nan 0.000 0.276 26 P C -0.950 176.450 177.300 0.166 0.000 1.252 26 P CA -0.172 63.012 63.100 0.140 0.000 0.802 26 P CB 1.259 33.044 31.700 0.143 0.000 1.035 27 Q N 0.026 119.902 119.800 0.126 0.000 2.351 27 Q HA 0.575 4.918 4.340 0.005 0.000 0.273 27 Q C -0.446 175.623 176.000 0.116 0.000 1.077 27 Q CA -0.974 54.892 55.803 0.105 0.000 0.843 27 Q CB 1.976 30.750 28.738 0.060 0.000 1.367 27 Q HN 0.357 nan 8.270 nan 0.000 0.449 28 L N 1.950 123.231 121.223 0.098 0.000 2.399 28 L HA 0.510 4.854 4.340 0.005 0.000 0.265 28 L C -2.150 174.741 176.870 0.035 0.000 1.089 28 L CA -1.979 52.903 54.840 0.071 0.000 0.802 28 L CB 1.066 43.137 42.059 0.019 0.000 1.180 28 L HN 0.375 nan 8.230 nan 0.000 0.454 29 P HA 0.186 nan 4.420 nan 0.000 0.274 29 P C -1.161 176.143 177.300 0.006 0.000 1.246 29 P CA -0.313 62.798 63.100 0.018 0.000 0.795 29 P CB 0.750 32.465 31.700 0.025 0.000 1.006 30 A N 2.030 124.849 122.820 -0.002 0.000 2.269 30 A HA 0.684 5.008 4.320 0.005 0.000 0.327 30 A C -2.435 175.144 177.584 -0.010 0.000 1.112 30 A CA -1.925 50.107 52.037 -0.008 0.000 0.865 30 A CB -0.645 18.346 19.000 -0.016 0.000 1.227 30 A HN 0.365 nan 8.150 nan 0.000 0.498 31 P HA 0.080 nan 4.420 nan 0.000 0.267 31 P C -0.165 177.088 177.300 -0.079 0.000 1.200 31 P CA 0.019 63.110 63.100 -0.015 0.000 0.772 31 P CB 0.381 32.074 31.700 -0.011 0.000 0.855 32 N N 1.697 120.301 118.700 -0.160 0.000 2.314 32 N HA 0.069 4.812 4.740 0.005 0.000 0.200 32 N C 0.777 176.331 175.510 0.074 0.000 1.135 32 N CA 0.305 53.270 53.050 -0.140 0.000 0.835 32 N CB -0.099 37.990 38.487 -0.664 0.000 0.989 32 N HN 0.356 nan 8.380 nan 0.000 0.478 33 M N 0.060 119.688 119.600 0.046 0.000 2.541 33 M HA 0.138 4.621 4.480 0.005 0.000 0.252 33 M C 0.252 176.614 176.300 0.104 0.000 1.125 33 M CA -0.156 55.209 55.300 0.110 0.000 1.091 33 M CB -0.554 32.077 32.600 0.052 0.000 1.420 33 M HN 0.030 nan 8.290 nan 0.000 0.486 34 L N 1.771 123.043 121.223 0.081 0.000 2.530 34 L HA 0.038 4.381 4.340 0.005 0.000 0.273 34 L C 0.582 177.500 176.870 0.079 0.000 1.141 34 L CA 0.593 55.462 54.840 0.049 0.000 0.905 34 L CB 0.317 42.393 42.059 0.028 0.000 1.202 34 L HN 0.119 nan 8.230 nan 0.000 0.473 35 M N 6.854 126.473 119.600 0.031 0.000 2.549 35 M HA 0.231 4.714 4.480 0.005 0.000 0.273 35 M C -0.555 175.795 176.300 0.083 0.000 1.213 35 M CA 0.284 55.614 55.300 0.049 0.000 0.976 35 M CB -0.605 31.983 32.600 -0.021 0.000 1.457 35 M HN 0.686 nan 8.290 nan 0.000 0.485 36 M N -2.881 116.755 119.600 0.060 0.000 2.578 36 M HA 0.446 4.929 4.480 0.005 0.000 0.276 36 M C -1.091 175.240 176.300 0.053 0.000 1.245 36 M CA -0.361 55.004 55.300 0.110 0.000 0.871 36 M CB 1.633 34.270 32.600 0.061 0.000 1.722 36 M HN -0.230 nan 8.290 nan 0.000 0.473 37 D N 0.929 121.366 120.400 0.062 0.000 2.324 37 D HA 0.185 4.828 4.640 0.005 0.000 0.212 37 D C 0.311 176.626 176.300 0.024 0.000 0.984 37 D CA 0.825 54.849 54.000 0.039 0.000 0.885 37 D CB 0.989 41.816 40.800 0.045 0.000 0.996 37 D HN 0.694 nan 8.370 nan 0.000 0.505 38 R N -0.753 119.764 120.500 0.027 0.000 2.692 38 R HA 0.490 4.833 4.340 0.005 0.000 0.269 38 R C -1.770 174.548 176.300 0.031 0.000 1.030 38 R CA -0.706 55.413 56.100 0.032 0.000 0.882 38 R CB 1.139 31.467 30.300 0.047 0.000 1.250 38 R HN -0.278 nan 8.270 nan 0.000 0.465 39 V N 2.851 122.799 119.914 0.058 0.000 2.347 39 V HA 0.132 4.255 4.120 0.005 0.000 0.280 39 V C 1.292 177.446 176.094 0.100 0.000 1.021 39 V CA -0.323 62.021 62.300 0.074 0.000 0.847 39 V CB 1.477 33.387 31.823 0.144 0.000 0.990 39 V HN 0.717 nan 8.190 nan 0.000 0.444 40 V N 2.118 122.074 119.914 0.069 0.000 3.052 40 V HA 0.331 4.454 4.120 0.005 0.000 0.254 40 V C 0.611 176.754 176.094 0.082 0.000 1.100 40 V CA 0.878 63.218 62.300 0.067 0.000 1.112 40 V CB -0.407 31.449 31.823 0.056 0.000 0.738 40 V HN 0.753 nan 8.190 nan 0.000 0.469 41 K N 0.077 120.531 120.400 0.090 0.000 2.569 41 K HA 0.623 4.946 4.320 0.005 0.000 0.259 41 K C -1.798 174.856 176.600 0.089 0.000 0.932 41 K CA -0.594 55.764 56.287 0.118 0.000 0.833 41 K CB 2.029 34.644 32.500 0.191 0.000 1.340 41 K HN 0.266 nan 8.250 nan 0.000 0.429 42 M N 2.990 122.629 119.600 0.064 0.000 2.324 42 M HA 0.314 4.797 4.480 0.005 0.000 0.288 42 M C -1.145 175.176 176.300 0.036 0.000 1.097 42 M CA -0.772 54.479 55.300 -0.082 0.000 0.928 42 M CB 2.454 34.742 32.600 -0.520 0.000 1.648 42 M HN 0.831 nan 8.290 nan 0.000 0.460 43 T N -2.105 112.564 114.554 0.192 0.000 2.916 43 T HA 0.436 4.789 4.350 0.005 0.000 0.305 43 T C 0.217 175.189 174.700 0.454 0.000 1.119 43 T CA -0.905 61.399 62.100 0.340 0.000 1.008 43 T CB 1.987 71.021 68.868 0.276 0.000 1.129 43 T HN 0.703 nan 8.240 nan 0.000 0.480 44 E N 0.787 121.262 120.200 0.458 0.000 2.358 44 E HA 0.067 4.420 4.350 0.005 0.000 0.195 44 E C 1.054 177.835 176.600 0.301 0.000 1.010 44 E CA 0.933 57.575 56.400 0.404 0.000 0.856 44 E CB 0.161 30.010 29.700 0.248 0.000 0.795 44 E HN 0.859 nan 8.360 nan 0.000 0.504 45 T N -2.784 111.920 114.554 0.251 0.000 2.762 45 T HA 0.676 5.029 4.350 0.005 0.000 0.272 45 T C 0.528 175.350 174.700 0.202 0.000 0.982 45 T CA -0.372 61.847 62.100 0.199 0.000 1.013 45 T CB 2.045 70.996 68.868 0.138 0.000 1.309 45 T HN 0.197 nan 8.240 nan 0.000 0.572 46 G N -1.366 107.524 108.800 0.150 0.000 2.710 46 G HA2 0.450 4.414 3.960 0.005 0.000 0.668 46 G HA3 0.450 4.414 3.960 0.005 0.000 0.668 46 G C 0.318 175.322 174.900 0.173 0.000 1.320 46 G CA 0.105 45.264 45.100 0.099 0.000 0.860 46 G HN 2.814 nan 8.290 nan 0.000 0.538 47 G N -1.160 107.699 108.800 0.097 0.000 2.756 47 G HA2 0.106 4.069 3.960 0.005 0.000 0.678 47 G HA3 0.106 4.069 3.960 0.005 0.000 0.678 47 G C 0.543 175.521 174.900 0.129 0.000 1.349 47 G CA 0.567 45.885 45.100 0.363 0.000 0.847 47 G HN 1.749 nan 8.290 nan 0.000 0.548 48 N N -0.617 118.051 118.700 -0.053 0.000 2.443 48 N HA -0.001 4.742 4.740 0.005 0.000 0.184 48 N C 1.419 176.529 175.510 -0.667 0.000 1.037 48 N CA 1.578 54.295 53.050 -0.555 0.000 0.896 48 N CB -0.251 37.624 38.487 -1.021 0.000 0.959 48 N HN 0.465 nan 8.380 nan 0.000 0.442 49 F N -0.657 119.339 119.950 0.077 0.000 2.688 49 F HA 0.208 4.738 4.527 0.005 0.000 0.310 49 F C 0.484 176.337 175.800 0.089 0.000 1.098 49 F CA -0.722 57.321 58.000 0.073 0.000 1.228 49 F CB 0.174 39.226 39.000 0.087 0.000 1.042 49 F HN -0.194 nan 8.300 nan 0.000 0.557 50 D N 1.565 122.085 120.400 0.200 0.000 2.772 50 D HA -0.232 4.411 4.640 0.005 0.000 0.233 50 D C 0.529 176.954 176.300 0.207 0.000 1.143 50 D CA 0.900 54.999 54.000 0.165 0.000 0.700 50 D CB -0.740 40.124 40.800 0.107 0.000 1.076 50 D HN 0.400 nan 8.370 nan 0.000 0.430 51 K N -0.588 119.979 120.400 0.279 0.000 2.536 51 K HA 0.502 4.826 4.320 0.005 0.000 0.203 51 K C 0.391 177.171 176.600 0.301 0.000 1.063 51 K CA 0.221 56.667 56.287 0.265 0.000 1.063 51 K CB 1.396 34.049 32.500 0.255 0.000 0.843 51 K HN 0.256 nan 8.250 nan 0.000 0.521 52 G N 1.326 110.321 108.800 0.325 0.000 2.435 52 G HA2 -0.011 3.952 3.960 0.005 0.000 0.603 52 G HA3 -0.011 3.952 3.960 0.005 0.000 0.603 52 G C -2.324 172.795 174.900 0.366 0.000 1.496 52 G CA -0.996 44.291 45.100 0.312 0.000 0.896 52 G HN 0.059 nan 8.290 nan 0.000 0.657 53 Y N 0.655 121.031 120.300 0.126 0.000 2.513 53 Y HA 0.698 5.252 4.550 0.006 0.000 0.340 53 Y C -0.987 174.926 175.900 0.022 0.000 1.055 53 Y CA -0.880 57.257 58.100 0.062 0.000 1.020 53 Y CB 2.360 40.868 38.460 0.079 0.000 1.301 53 Y HN 0.899 nan 8.280 nan 0.000 0.453 54 V N 4.944 124.418 119.914 -0.734 0.000 2.668 54 V HA 0.445 4.568 4.120 0.005 0.000 0.304 54 V C -1.132 174.518 176.094 -0.741 0.000 1.071 54 V CA -0.929 61.074 62.300 -0.495 0.000 0.894 54 V CB 1.820 33.542 31.823 -0.168 0.000 1.008 54 V HN 0.766 nan 8.190 nan 0.000 0.425 55 E N 2.538 122.495 120.200 -0.406 0.000 2.224 55 E HA 0.821 5.174 4.350 0.005 0.000 0.265 55 E C -0.823 175.749 176.600 -0.047 0.000 0.878 55 E CA -0.440 55.827 56.400 -0.222 0.000 0.759 55 E CB 2.091 31.774 29.700 -0.029 0.000 1.164 55 E HN 0.980 nan 8.360 nan 0.000 0.414 56 A N 3.973 126.801 122.820 0.015 0.000 2.527 56 A HA 0.695 5.018 4.320 0.005 0.000 0.293 56 A C -1.195 176.447 177.584 0.097 0.000 1.117 56 A CA -0.723 51.363 52.037 0.082 0.000 0.723 56 A CB 1.631 20.695 19.000 0.107 0.000 1.313 56 A HN 0.667 nan 8.150 nan 0.000 0.411 57 E N -0.515 119.734 120.200 0.081 0.000 2.367 57 E HA 0.572 4.925 4.350 0.005 0.000 0.273 57 E C -1.897 174.737 176.600 0.058 0.000 0.903 57 E CA -0.830 55.571 56.400 0.002 0.000 0.764 57 E CB 2.718 32.410 29.700 -0.013 0.000 1.252 57 E HN 0.442 nan 8.360 nan 0.000 0.446 58 L N 1.851 123.073 121.223 -0.002 0.000 2.406 58 L HA 0.414 4.757 4.340 0.005 0.000 0.272 58 L C -1.475 175.410 176.870 0.025 0.000 0.980 58 L CA -0.521 54.357 54.840 0.064 0.000 0.831 58 L CB 1.526 43.667 42.059 0.137 0.000 1.253 58 L HN 0.359 nan 8.230 nan 0.000 0.406 59 D N 5.564 125.991 120.400 0.043 0.000 2.308 59 D HA 0.332 4.975 4.640 0.005 0.000 0.251 59 D C -0.098 176.239 176.300 0.062 0.000 1.127 59 D CA 0.121 54.144 54.000 0.037 0.000 0.876 59 D CB 1.511 42.331 40.800 0.033 0.000 1.176 59 D HN 0.289 nan 8.370 nan 0.000 0.446 60 I N 2.324 122.935 120.570 0.068 0.000 2.392 60 I HA 0.275 4.448 4.170 0.005 0.000 0.295 60 I C 0.304 176.482 176.117 0.102 0.000 0.985 60 I CA -0.722 60.652 61.300 0.125 0.000 1.221 60 I CB 0.918 39.009 38.000 0.151 0.000 1.366 60 I HN 0.399 nan 8.210 nan 0.000 0.467 61 N N 5.312 124.095 118.700 0.138 0.000 2.494 61 N HA 0.516 5.259 4.740 0.005 0.000 0.270 61 N C -2.795 172.783 175.510 0.113 0.000 1.285 61 N CA -1.439 51.658 53.050 0.078 0.000 0.812 61 N CB 1.661 40.173 38.487 0.042 0.000 1.557 61 N HN 0.042 nan 8.380 nan 0.000 0.487 62 P HA -0.035 nan 4.420 nan 0.000 0.225 62 P C -0.330 177.007 177.300 0.061 0.000 1.148 62 P CA 0.977 64.031 63.100 -0.078 0.000 0.779 62 P CB 0.122 31.759 31.700 -0.105 0.000 0.780 63 D N -1.100 119.336 120.400 0.060 0.000 2.340 63 D HA 0.041 4.684 4.640 0.005 0.000 0.220 63 D C 0.684 176.979 176.300 -0.008 0.000 1.039 63 D CA 0.165 54.189 54.000 0.039 0.000 0.866 63 D CB 0.066 40.878 40.800 0.020 0.000 0.913 63 D HN 0.244 nan 8.370 nan 0.000 0.523 64 L N 2.604 123.776 121.223 -0.086 0.000 2.499 64 L HA -0.038 4.305 4.340 0.005 0.000 0.273 64 L C 2.153 178.655 176.870 -0.613 0.000 1.195 64 L CA -0.649 53.909 54.840 -0.470 0.000 0.882 64 L CB 0.576 42.021 42.059 -1.024 0.000 1.133 64 L HN 0.250 nan 8.230 nan 0.000 0.483 65 W N 4.701 125.730 121.300 -0.452 0.000 2.275 65 W HA -0.340 4.321 4.660 0.003 0.000 0.321 65 W C 1.702 178.080 176.519 -0.235 0.000 1.269 65 W CA 1.652 58.838 57.345 -0.264 0.000 1.274 65 W CB -1.322 28.057 29.460 -0.134 0.000 1.141 65 W HN 0.652 nan 8.180 nan 0.000 0.493 66 F N -1.477 117.802 119.950 -1.119 0.000 2.451 66 F HA 0.054 4.585 4.527 0.007 0.000 0.299 66 F C 1.789 177.284 175.800 -0.509 0.000 1.101 66 F CA 0.177 57.506 58.000 -1.119 0.000 1.436 66 F CB -1.958 36.068 39.000 -1.623 0.000 1.074 66 F HN -0.279 nan 8.300 nan 0.000 0.553 67 F N 1.813 121.621 119.950 -0.236 0.000 2.259 67 F HA 0.183 4.713 4.527 0.006 0.000 0.298 67 F C 2.623 178.413 175.800 -0.017 0.000 1.088 67 F CA 0.707 58.676 58.000 -0.053 0.000 1.358 67 F CB -1.267 37.665 39.000 -0.113 0.000 1.040 67 F HN 0.131 nan 8.300 nan 0.000 0.505 68 G N -0.808 108.083 108.800 0.152 0.000 2.408 68 G HA2 -0.240 3.724 3.960 0.005 0.000 0.217 68 G HA3 -0.240 3.724 3.960 0.005 0.000 0.217 68 G C 1.534 176.508 174.900 0.124 0.000 1.150 68 G CA 1.177 46.354 45.100 0.128 0.000 0.776 68 G HN 0.540 nan 8.290 nan 0.000 0.542 69 C N -2.406 116.971 119.300 0.127 0.000 2.926 69 C HA 0.432 4.895 4.460 0.005 0.000 0.272 69 C C 0.738 175.767 174.990 0.065 0.000 1.249 69 C CA -0.660 58.432 59.018 0.123 0.000 1.691 69 C CB -0.909 26.936 27.740 0.174 0.000 1.983 69 C HN 0.380 nan 8.230 nan 0.000 0.615 70 H N 0.543 119.533 119.070 -0.134 0.000 2.761 70 H HA 0.538 5.096 4.556 0.003 0.000 0.263 70 H C -1.690 173.435 175.328 -0.340 0.000 1.292 70 H CA -0.234 55.513 56.048 -0.502 0.000 1.540 70 H CB -0.042 29.399 29.762 -0.535 0.000 1.569 70 H HN 0.338 nan 8.280 nan 0.000 0.510 71 F N 2.026 121.974 119.950 -0.003 0.000 2.594 71 F HA 0.413 4.941 4.527 0.001 0.000 0.335 71 F C 0.845 176.656 175.800 0.019 0.000 1.058 71 F CA -1.054 56.913 58.000 -0.056 0.000 0.981 71 F CB 1.324 40.241 39.000 -0.137 0.000 1.289 71 F HN 0.219 nan 8.300 nan 0.000 0.490 72 I N 1.893 122.599 120.570 0.227 0.000 2.581 72 I HA 0.196 4.369 4.170 0.005 0.000 0.285 72 I C 1.016 177.200 176.117 0.113 0.000 1.129 72 I CA 0.680 62.062 61.300 0.138 0.000 1.397 72 I CB -0.272 37.792 38.000 0.107 0.000 1.399 72 I HN 0.906 nan 8.210 nan 0.000 0.537 73 G N 4.890 113.743 108.800 0.088 0.000 2.148 73 G HA2 -0.285 3.678 3.960 0.005 0.000 0.254 73 G HA3 -0.285 3.678 3.960 0.005 0.000 0.254 73 G C 0.058 174.997 174.900 0.066 0.000 0.981 73 G CA 0.364 45.499 45.100 0.058 0.000 0.670 73 G HN 0.778 nan 8.290 nan 0.000 0.528 74 D N -0.201 120.269 120.400 0.117 0.000 3.285 74 D HA 0.282 4.926 4.640 0.005 0.000 0.273 74 D C -2.396 174.030 176.300 0.209 0.000 1.295 74 D CA -0.847 53.234 54.000 0.136 0.000 0.762 74 D CB 1.002 41.874 40.800 0.121 0.000 1.379 74 D HN 0.186 nan 8.370 nan 0.000 0.612 75 P HA 0.155 nan 4.420 nan 0.000 0.266 75 P C -0.577 176.889 177.300 0.276 0.000 1.215 75 P CA -0.179 63.048 63.100 0.211 0.000 0.763 75 P CB 1.588 33.330 31.700 0.069 0.000 0.806 76 V N 5.319 125.495 119.914 0.436 0.000 2.817 76 V HA 0.290 4.413 4.120 0.005 0.000 0.303 76 V C -0.353 175.958 176.094 0.360 0.000 1.151 76 V CA -1.182 61.368 62.300 0.417 0.000 0.929 76 V CB 2.205 34.203 31.823 0.292 0.000 1.030 76 V HN 0.553 nan 8.190 nan 0.000 0.427 77 M N 8.633 128.383 119.600 0.249 0.000 2.252 77 M HA 0.356 4.839 4.480 0.005 0.000 0.348 77 M C -2.295 173.740 176.300 -0.441 0.000 1.334 77 M CA -0.666 54.452 55.300 -0.305 0.000 1.071 77 M CB 0.970 33.364 32.600 -0.343 0.000 1.763 77 M HN 0.470 nan 8.290 nan 0.000 0.452 78 P HA 0.093 nan 4.420 nan 0.000 0.266 78 P C 0.411 177.344 177.300 -0.611 0.000 1.215 78 P CA 0.133 62.715 63.100 -0.864 0.000 0.763 78 P CB 0.719 31.807 31.700 -1.019 0.000 0.806 79 G N 2.674 111.057 108.800 -0.695 0.000 2.450 79 G HA2 -0.330 3.634 3.960 0.005 0.000 0.220 79 G HA3 -0.330 3.634 3.960 0.005 0.000 0.220 79 G C 1.579 176.104 174.900 -0.625 0.000 1.130 79 G CA 0.923 45.312 45.100 -1.186 0.000 0.760 79 G HN 0.663 nan 8.290 nan 0.000 0.557 80 C N -0.164 118.923 119.300 -0.355 0.000 2.419 80 C HA 0.179 4.642 4.460 0.005 0.000 0.281 80 C C 2.662 177.588 174.990 -0.107 0.000 1.336 80 C CA 0.481 59.430 59.018 -0.114 0.000 1.770 80 C CB -1.237 26.470 27.740 -0.055 0.000 1.929 80 C HN 0.316 nan 8.230 nan 0.000 0.509 81 L N 1.276 122.364 121.223 -0.224 0.000 2.179 81 L HA 0.140 4.483 4.340 0.005 0.000 0.208 81 L C 3.037 179.840 176.870 -0.111 0.000 1.096 81 L CA 1.342 56.067 54.840 -0.191 0.000 0.779 81 L CB -1.015 40.807 42.059 -0.396 0.000 0.922 81 L HN 0.549 nan 8.230 nan 0.000 0.443 82 G N 0.324 109.096 108.800 -0.046 0.000 2.402 82 G HA2 -0.251 3.713 3.960 0.005 0.000 0.216 82 G HA3 -0.251 3.713 3.960 0.005 0.000 0.216 82 G C 1.555 176.518 174.900 0.104 0.000 1.162 82 G CA 0.452 45.676 45.100 0.207 0.000 0.777 82 G HN 0.197 nan 8.290 nan 0.000 0.539 83 L N 1.051 122.278 121.223 0.007 0.000 2.046 83 L HA -0.001 4.342 4.340 0.005 0.000 0.208 83 L C 2.111 178.833 176.870 -0.247 0.000 1.077 83 L CA 2.511 57.248 54.840 -0.172 0.000 0.747 83 L CB -0.723 41.211 42.059 -0.208 0.000 0.896 83 L HN 0.213 nan 8.230 nan 0.000 0.432 84 D N -0.660 119.722 120.400 -0.030 0.000 2.144 84 D HA -0.152 4.492 4.640 0.005 0.000 0.199 84 D C 2.176 178.489 176.300 0.022 0.000 0.984 84 D CA 1.278 55.375 54.000 0.162 0.000 0.834 84 D CB -0.006 40.893 40.800 0.165 0.000 0.955 84 D HN 0.472 nan 8.370 nan 0.000 0.465 85 A N 0.021 122.742 122.820 -0.165 0.000 1.940 85 A HA -0.207 4.117 4.320 0.005 0.000 0.219 85 A C 2.265 179.614 177.584 -0.392 0.000 1.176 85 A CA 1.587 53.380 52.037 -0.407 0.000 0.631 85 A CB -0.583 17.870 19.000 -0.910 0.000 0.814 85 A HN 0.298 nan 8.150 nan 0.000 0.446 86 M N -2.044 117.364 119.600 -0.320 0.000 2.132 86 M HA -0.150 4.333 4.480 0.005 0.000 0.263 86 M C 2.172 178.411 176.300 -0.102 0.000 1.065 86 M CA 1.173 56.326 55.300 -0.245 0.000 1.122 86 M CB -0.385 32.057 32.600 -0.263 0.000 1.365 86 M HN 0.628 nan 8.290 nan 0.000 0.411 87 W N 1.384 122.645 121.300 -0.066 0.000 2.388 87 W HA -0.127 4.532 4.660 -0.002 0.000 0.294 87 W C 2.329 178.851 176.519 0.005 0.000 1.212 87 W CA 1.113 58.448 57.345 -0.017 0.000 1.271 87 W CB -1.031 28.431 29.460 0.004 0.000 1.126 87 W HN 0.410 nan 8.180 nan 0.000 0.535 88 Q N -0.034 119.884 119.800 0.195 0.000 2.096 88 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 88 Q C 2.332 178.415 176.000 0.137 0.000 0.982 88 Q CA 1.597 57.472 55.803 0.120 0.000 0.850 88 Q CB -0.702 28.041 28.738 0.008 0.000 0.901 88 Q HN 0.283 nan 8.270 nan 0.000 0.422 89 L N -0.300 120.962 121.223 0.064 0.000 2.093 89 L HA -0.154 4.189 4.340 0.005 0.000 0.208 89 L C 2.288 179.333 176.870 0.291 0.000 1.085 89 L CA 0.525 55.438 54.840 0.122 0.000 0.755 89 L CB -0.291 41.756 42.059 -0.020 0.000 0.904 89 L HN 0.094 nan 8.230 nan 0.000 0.435 90 V N 0.091 120.156 119.914 0.252 0.000 2.307 90 V HA -0.200 3.923 4.120 0.005 0.000 0.245 90 V C 2.619 178.973 176.094 0.434 0.000 1.045 90 V CA 2.039 64.577 62.300 0.397 0.000 1.024 90 V CB -1.215 30.749 31.823 0.236 0.000 0.651 90 V HN 0.558 nan 8.190 nan 0.000 0.449 91 G N -1.006 107.991 108.800 0.328 0.000 2.422 91 G HA2 -0.315 3.648 3.960 0.005 0.000 0.218 91 G HA3 -0.315 3.648 3.960 0.005 0.000 0.218 91 G C 1.568 176.660 174.900 0.320 0.000 1.146 91 G CA 0.964 46.231 45.100 0.279 0.000 0.769 91 G HN 0.474 nan 8.290 nan 0.000 0.547 92 F N 0.176 120.252 119.950 0.210 0.000 2.134 92 F HA -0.055 4.475 4.527 0.005 0.000 0.299 92 F C 2.316 178.268 175.800 0.252 0.000 1.097 92 F CA 1.378 59.522 58.000 0.240 0.000 1.264 92 F CB -0.327 38.767 39.000 0.156 0.000 1.001 92 F HN 0.206 nan 8.300 nan 0.000 0.479 93 Y N 0.552 120.968 120.300 0.193 0.000 2.181 93 Y HA -0.223 4.330 4.550 0.006 0.000 0.288 93 Y C 2.130 178.014 175.900 -0.026 0.000 1.146 93 Y CA 1.923 60.038 58.100 0.025 0.000 1.164 93 Y CB -0.489 37.998 38.460 0.045 0.000 0.982 93 Y HN 0.072 nan 8.280 nan 0.000 0.515 94 L N -0.737 120.580 121.223 0.155 0.000 2.042 94 L HA -0.227 4.117 4.340 0.005 0.000 0.210 94 L C 2.671 179.444 176.870 -0.162 0.000 1.076 94 L CA 1.407 56.252 54.840 0.008 0.000 0.749 94 L CB -1.230 40.882 42.059 0.087 0.000 0.893 94 L HN 0.418 nan 8.230 nan 0.000 0.432 95 G N -1.022 107.661 108.800 -0.196 0.000 2.402 95 G HA2 -0.312 3.651 3.960 0.005 0.000 0.216 95 G HA3 -0.312 3.651 3.960 0.005 0.000 0.216 95 G C 1.269 175.564 174.900 -1.008 0.000 1.162 95 G CA 0.409 45.249 45.100 -0.432 0.000 0.777 95 G HN 0.491 nan 8.290 nan 0.000 0.539 96 W N 1.174 121.692 121.300 -1.303 0.000 2.342 96 W HA 0.027 4.690 4.660 0.005 0.000 0.297 96 W C 1.936 177.998 176.519 -0.761 0.000 1.213 96 W CA 0.921 57.539 57.345 -1.212 0.000 1.251 96 W CB -0.118 28.863 29.460 -0.798 0.000 1.136 96 W HN 0.086 nan 8.180 nan 0.000 0.526 97 L N 0.706 121.622 121.223 -0.513 0.000 2.610 97 L HA 0.158 4.501 4.340 0.005 0.000 0.232 97 L C 1.777 178.386 176.870 -0.434 0.000 1.149 97 L CA 0.891 55.423 54.840 -0.513 0.000 0.872 97 L CB -1.109 40.729 42.059 -0.368 0.000 0.992 97 L HN 0.338 nan 8.230 nan 0.000 0.447 98 G N -0.151 108.370 108.800 -0.464 0.000 2.131 98 G HA2 -0.196 3.767 3.960 0.005 0.000 0.223 98 G HA3 -0.196 3.767 3.960 0.005 0.000 0.223 98 G C 0.498 175.255 174.900 -0.238 0.000 0.990 98 G CA -0.237 44.658 45.100 -0.343 0.000 0.671 98 G HN 0.499 nan 8.290 nan 0.000 0.521 99 G N -0.482 108.180 108.800 -0.231 0.000 2.483 99 G HA2 0.514 4.478 3.960 0.005 0.000 0.248 99 G HA3 0.514 4.478 3.960 0.005 0.000 0.248 99 G C -0.195 174.643 174.900 -0.105 0.000 1.248 99 G CA -0.069 44.944 45.100 -0.145 0.000 0.838 99 G HN 0.418 nan 8.290 nan 0.000 0.566 100 E N -0.209 119.947 120.200 -0.073 0.000 2.187 100 E HA 0.614 4.968 4.350 0.005 0.000 0.268 100 E C 0.276 176.861 176.600 -0.025 0.000 0.896 100 E CA -0.047 56.329 56.400 -0.040 0.000 0.766 100 E CB 1.975 31.652 29.700 -0.039 0.000 1.142 100 E HN 0.999 nan 8.360 nan 0.000 0.408 101 G N 2.087 110.891 108.800 0.007 0.000 2.353 101 G HA2 -0.044 3.920 3.960 0.005 0.000 0.424 101 G HA3 -0.044 3.920 3.960 0.005 0.000 0.424 101 G C -1.448 173.488 174.900 0.060 0.000 1.320 101 G CA -1.153 43.965 45.100 0.028 0.000 0.995 101 G HN 0.329 nan 8.290 nan 0.000 0.580 102 K N -0.137 120.319 120.400 0.093 0.000 2.130 102 K HA 0.599 4.922 4.320 0.005 0.000 0.268 102 K C 0.695 177.376 176.600 0.135 0.000 0.983 102 K CA 0.038 56.382 56.287 0.095 0.000 0.893 102 K CB 1.825 34.365 32.500 0.067 0.000 1.066 102 K HN 0.848 nan 8.250 nan 0.000 0.450 103 G N 2.145 111.009 108.800 0.107 0.000 2.415 103 G HA2 0.299 4.262 3.960 0.005 0.000 0.269 103 G HA3 0.299 4.262 3.960 0.005 0.000 0.269 103 G C -0.484 174.453 174.900 0.061 0.000 1.209 103 G CA -0.509 44.660 45.100 0.115 0.000 0.835 103 G HN 0.317 nan 8.290 nan 0.000 0.534 104 R N 0.696 121.235 120.500 0.064 0.000 2.515 104 R HA 0.457 4.800 4.340 0.005 0.000 0.291 104 R C -0.266 175.987 176.300 -0.078 0.000 1.046 104 R CA -0.813 55.234 56.100 -0.088 0.000 0.914 104 R CB 1.611 31.613 30.300 -0.497 0.000 1.191 104 R HN 0.711 nan 8.270 nan 0.000 0.435 105 A N 3.814 126.499 122.820 -0.225 0.000 2.488 105 A HA 0.288 4.611 4.320 0.005 0.000 0.249 105 A C 1.074 178.486 177.584 -0.286 0.000 1.083 105 A CA -0.071 51.668 52.037 -0.498 0.000 0.768 105 A CB 0.203 18.425 19.000 -1.296 0.000 1.017 105 A HN 0.758 nan 8.150 nan 0.000 0.496 106 L N 2.163 123.312 121.223 -0.125 0.000 2.556 106 L HA 0.407 4.751 4.340 0.005 0.000 0.226 106 L C 1.202 178.102 176.870 0.049 0.000 1.089 106 L CA 0.688 55.563 54.840 0.058 0.000 0.864 106 L CB -0.179 41.958 42.059 0.129 0.000 1.067 106 L HN 0.950 nan 8.230 nan 0.000 0.477 107 G N -0.620 108.218 108.800 0.064 0.000 2.343 107 G HA2 0.321 4.285 3.960 0.005 0.000 0.289 107 G HA3 0.321 4.285 3.960 0.005 0.000 0.289 107 G C -2.153 173.044 174.900 0.495 0.000 1.295 107 G CA -0.075 45.164 45.100 0.230 0.000 0.869 107 G HN -0.240 nan 8.290 nan 0.000 0.522 108 V N -0.469 119.662 119.914 0.361 0.000 3.048 108 V HA 0.740 4.863 4.120 0.005 0.000 0.303 108 V C 1.085 177.236 176.094 0.095 0.000 1.214 108 V CA 0.865 63.296 62.300 0.218 0.000 0.984 108 V CB 1.839 33.727 31.823 0.109 0.000 1.054 108 V HN 1.938 nan 8.190 nan 0.000 0.430 109 G N 2.997 111.817 108.800 0.034 0.000 2.408 109 G HA2 0.187 4.150 3.960 0.005 0.000 0.213 109 G HA3 0.187 4.150 3.960 0.005 0.000 0.213 109 G C 0.333 175.225 174.900 -0.014 0.000 1.177 109 G CA 0.935 46.043 45.100 0.012 0.000 0.802 109 G HN 0.836 nan 8.290 nan 0.000 0.533 110 E N -0.895 119.277 120.200 -0.046 0.000 2.354 110 E HA 0.470 4.823 4.350 0.005 0.000 0.283 110 E C -1.993 174.526 176.600 -0.134 0.000 0.938 110 E CA -0.546 55.809 56.400 -0.076 0.000 0.777 110 E CB 2.443 32.108 29.700 -0.058 0.000 1.222 110 E HN -0.046 nan 8.360 nan 0.000 0.423 111 V N 3.369 123.160 119.914 -0.206 0.000 2.735 111 V HA 0.571 4.694 4.120 0.005 0.000 0.310 111 V C -0.780 175.054 176.094 -0.433 0.000 1.061 111 V CA -0.775 61.313 62.300 -0.354 0.000 0.913 111 V CB 2.143 33.672 31.823 -0.491 0.000 1.005 111 V HN 0.600 nan 8.190 nan 0.000 0.428 112 K N 3.361 123.487 120.400 -0.457 0.000 2.507 112 K HA 0.623 4.946 4.320 0.005 0.000 0.251 112 K C -1.920 174.508 176.600 -0.287 0.000 0.943 112 K CA -0.429 55.654 56.287 -0.340 0.000 0.794 112 K CB 2.109 34.535 32.500 -0.122 0.000 1.188 112 K HN 0.436 nan 8.250 nan 0.000 0.428 113 F N 1.460 121.403 119.950 -0.012 0.000 2.402 113 F HA 0.225 4.753 4.527 0.003 0.000 0.355 113 F C 1.255 177.110 175.800 0.092 0.000 1.123 113 F CA -0.921 57.104 58.000 0.043 0.000 1.021 113 F CB 1.711 40.645 39.000 -0.110 0.000 1.160 113 F HN 0.545 nan 8.300 nan 0.000 0.451 114 T N -1.223 113.522 114.554 0.318 0.000 3.084 114 T HA 0.611 4.964 4.350 0.005 0.000 0.270 114 T C 0.494 175.293 174.700 0.166 0.000 1.008 114 T CA 0.053 62.264 62.100 0.184 0.000 0.900 114 T CB 0.065 69.005 68.868 0.119 0.000 1.084 114 T HN 0.712 nan 8.240 nan 0.000 0.538 115 G N 0.829 109.764 108.800 0.224 0.000 2.663 115 G HA2 0.631 4.594 3.960 0.005 0.000 0.299 115 G HA3 0.631 4.594 3.960 0.005 0.000 0.299 115 G C -2.214 172.796 174.900 0.183 0.000 1.372 115 G CA -1.057 44.130 45.100 0.146 0.000 0.781 115 G HN 0.538 nan 8.290 nan 0.000 0.491 116 Q N -1.423 118.440 119.800 0.105 0.000 2.456 116 Q HA 0.700 5.043 4.340 0.005 0.000 0.284 116 Q C -1.773 174.261 176.000 0.058 0.000 1.061 116 Q CA -1.014 54.857 55.803 0.112 0.000 0.799 116 Q CB 2.516 31.321 28.738 0.112 0.000 1.445 116 Q HN 0.418 nan 8.270 nan 0.000 0.411 117 V N 2.722 122.685 119.914 0.081 0.000 2.328 117 V HA 0.367 4.490 4.120 0.005 0.000 0.278 117 V C -0.126 176.098 176.094 0.216 0.000 1.021 117 V CA -0.497 61.861 62.300 0.098 0.000 0.838 117 V CB 0.620 32.490 31.823 0.078 0.000 0.999 117 V HN 0.621 nan 8.190 nan 0.000 0.447 118 L N 6.837 128.128 121.223 0.112 0.000 2.400 118 L HA 0.488 4.831 4.340 0.005 0.000 0.264 118 L C -1.041 175.713 176.870 -0.194 0.000 1.061 118 L CA -1.800 53.041 54.840 0.002 0.000 0.799 118 L CB 1.563 43.597 42.059 -0.042 0.000 1.240 118 L HN 0.346 nan 8.230 nan 0.000 0.461 119 P HA -0.095 nan 4.420 nan 0.000 0.234 119 P C 0.955 178.064 177.300 -0.319 0.000 1.167 119 P CA 0.974 63.552 63.100 -0.871 0.000 0.763 119 P CB -0.084 30.988 31.700 -1.048 0.000 0.835 120 T N -3.703 110.735 114.554 -0.193 0.000 3.081 120 T HA 0.367 4.720 4.350 0.005 0.000 0.255 120 T C 1.141 175.808 174.700 -0.056 0.000 1.113 120 T CA -0.018 62.019 62.100 -0.104 0.000 1.082 120 T CB -0.334 68.484 68.868 -0.082 0.000 0.939 120 T HN 0.060 nan 8.240 nan 0.000 0.506 121 A N 1.607 124.407 122.820 -0.035 0.000 2.366 121 A HA 0.520 4.844 4.320 0.005 0.000 0.250 121 A C 1.106 178.692 177.584 0.003 0.000 1.099 121 A CA -0.311 51.721 52.037 -0.008 0.000 0.794 121 A CB 0.510 19.519 19.000 0.015 0.000 1.056 121 A HN 0.427 nan 8.150 nan 0.000 0.499 122 K N -0.801 119.597 120.400 -0.003 0.000 2.403 122 K HA 0.214 4.537 4.320 0.005 0.000 0.199 122 K C 0.253 176.853 176.600 -0.001 0.000 1.199 122 K CA 0.493 56.781 56.287 0.001 0.000 0.924 122 K CB 0.537 33.032 32.500 -0.009 0.000 1.137 122 K HN 0.584 nan 8.250 nan 0.000 0.510 123 K N 1.088 121.474 120.400 -0.023 0.000 2.523 123 K HA 0.348 4.671 4.320 0.005 0.000 0.257 123 K C -1.757 174.780 176.600 -0.104 0.000 0.932 123 K CA -0.569 55.690 56.287 -0.048 0.000 0.812 123 K CB 2.416 34.888 32.500 -0.047 0.000 1.326 123 K HN -0.207 nan 8.250 nan 0.000 0.433 124 V N 2.489 122.304 119.914 -0.165 0.000 2.459 124 V HA 0.443 4.567 4.120 0.005 0.000 0.295 124 V C -0.527 175.293 176.094 -0.456 0.000 1.029 124 V CA -0.490 61.616 62.300 -0.324 0.000 0.874 124 V CB 1.913 33.507 31.823 -0.383 0.000 0.985 124 V HN 0.846 nan 8.190 nan 0.000 0.438 125 T N 4.550 118.826 114.554 -0.464 0.000 2.829 125 T HA 0.643 4.996 4.350 0.005 0.000 0.280 125 T C -1.220 173.187 174.700 -0.489 0.000 0.999 125 T CA -0.219 61.646 62.100 -0.390 0.000 0.983 125 T CB 0.846 69.609 68.868 -0.177 0.000 0.968 125 T HN 0.404 nan 8.240 nan 0.000 0.446 126 Y N 1.815 122.065 120.300 -0.083 0.000 2.352 126 Y HA 0.605 5.158 4.550 0.005 0.000 0.339 126 Y C 0.735 176.540 175.900 -0.158 0.000 0.992 126 Y CA -1.134 56.902 58.100 -0.107 0.000 1.100 126 Y CB 1.340 39.736 38.460 -0.107 0.000 1.192 126 Y HN 0.301 nan 8.280 nan 0.000 0.458 127 R N 3.879 124.358 120.500 -0.036 0.000 2.476 127 R HA 0.595 4.938 4.340 0.005 0.000 0.305 127 R C -1.553 174.535 176.300 -0.354 0.000 0.965 127 R CA -0.721 55.232 56.100 -0.245 0.000 0.867 127 R CB 1.807 32.061 30.300 -0.077 0.000 1.176 127 R HN 0.504 nan 8.270 nan 0.000 0.447 128 I N 3.698 123.929 120.570 -0.565 0.000 2.406 128 I HA 0.306 4.479 4.170 0.005 0.000 0.290 128 I C -0.120 175.673 176.117 -0.541 0.000 0.999 128 I CA -0.656 60.361 61.300 -0.471 0.000 1.124 128 I CB 1.566 39.338 38.000 -0.380 0.000 1.289 128 I HN 0.522 nan 8.210 nan 0.000 0.441 129 H N 6.272 125.306 119.070 -0.060 0.000 2.685 129 H HA 0.350 4.909 4.556 0.005 0.000 0.307 129 H C -0.671 174.708 175.328 0.085 0.000 1.017 129 H CA -0.477 55.664 56.048 0.155 0.000 1.237 129 H CB 1.029 30.933 29.762 0.236 0.000 1.409 129 H HN 0.299 nan 8.280 nan 0.000 0.488 130 F N 3.063 123.108 119.950 0.159 0.000 2.471 130 F HA 0.040 4.571 4.527 0.007 0.000 0.353 130 F C 1.895 177.759 175.800 0.107 0.000 1.113 130 F CA 0.196 58.230 58.000 0.057 0.000 1.262 130 F CB 1.125 40.080 39.000 -0.075 0.000 1.146 130 F HN 0.480 nan 8.300 nan 0.000 0.578 131 K N 1.550 121.976 120.400 0.043 0.000 2.425 131 K HA 0.295 4.618 4.320 0.005 0.000 0.201 131 K C 0.214 176.793 176.600 -0.037 0.000 1.128 131 K CA -0.216 55.945 56.287 -0.210 0.000 1.000 131 K CB 1.197 33.227 32.500 -0.783 0.000 0.961 131 K HN 0.608 nan 8.250 nan 0.000 0.555 132 R N 0.685 121.242 120.500 0.095 0.000 2.633 132 R HA 0.417 4.760 4.340 0.005 0.000 0.255 132 R C -1.940 174.462 176.300 0.169 0.000 1.106 132 R CA -0.449 55.710 56.100 0.098 0.000 0.959 132 R CB 1.333 31.647 30.300 0.024 0.000 1.259 132 R HN 0.117 nan 8.270 nan 0.000 0.453 133 I N 3.736 124.381 120.570 0.126 0.000 2.730 133 I HA 0.463 4.637 4.170 0.005 0.000 0.298 133 I C -0.776 175.372 176.117 0.051 0.000 1.089 133 I CA -1.295 60.071 61.300 0.109 0.000 1.041 133 I CB 2.535 40.588 38.000 0.088 0.000 1.235 133 I HN 0.268 nan 8.210 nan 0.000 0.423 134 V N 4.074 124.006 119.914 0.029 0.000 2.357 134 V HA 0.251 4.374 4.120 0.005 0.000 0.281 134 V C 0.048 176.126 176.094 -0.026 0.000 1.015 134 V CA -0.442 61.856 62.300 -0.004 0.000 0.827 134 V CB 1.106 32.921 31.823 -0.013 0.000 1.018 134 V HN 0.810 nan 8.190 nan 0.000 0.432 135 N N 4.047 122.727 118.700 -0.034 0.000 2.538 135 N HA 0.234 4.978 4.740 0.005 0.000 0.291 135 N C 0.942 176.417 175.510 -0.059 0.000 1.323 135 N CA -0.419 52.598 53.050 -0.055 0.000 0.934 135 N CB 0.388 38.836 38.487 -0.065 0.000 1.255 135 N HN 0.768 nan 8.380 nan 0.000 0.509 136 R N -0.535 119.932 120.500 -0.055 0.000 2.103 136 R HA 0.286 4.630 4.340 0.005 0.000 0.155 136 R C 1.359 177.623 176.300 -0.061 0.000 1.173 136 R CA -0.641 55.428 56.100 -0.052 0.000 1.504 136 R CB -0.252 30.024 30.300 -0.041 0.000 1.742 136 R HN -0.046 nan 8.270 nan 0.000 0.595 137 R N 0.203 120.670 120.500 -0.055 0.000 2.235 137 R HA 0.150 4.493 4.340 0.005 0.000 0.213 137 R C -0.184 176.066 176.300 -0.083 0.000 1.059 137 R CA 0.571 56.635 56.100 -0.059 0.000 0.997 137 R CB -0.077 30.196 30.300 -0.045 0.000 0.884 137 R HN 0.399 nan 8.270 nan 0.000 0.462 138 L N 1.994 123.165 121.223 -0.087 0.000 2.325 138 L HA 0.454 4.797 4.340 0.005 0.000 0.281 138 L C -0.740 176.058 176.870 -0.120 0.000 1.004 138 L CA -0.651 54.117 54.840 -0.120 0.000 0.823 138 L CB 2.171 44.174 42.059 -0.093 0.000 1.236 138 L HN 0.001 nan 8.230 nan 0.000 0.415 139 I N 4.309 124.779 120.570 -0.167 0.000 2.390 139 I HA 0.458 4.631 4.170 0.005 0.000 0.283 139 I C -0.345 175.694 176.117 -0.130 0.000 1.016 139 I CA -0.016 61.207 61.300 -0.129 0.000 1.151 139 I CB 1.211 39.139 38.000 -0.119 0.000 1.293 139 I HN 0.561 nan 8.210 nan 0.000 0.458 140 M N 3.869 123.434 119.600 -0.058 0.000 2.572 140 M HA 0.663 5.146 4.480 0.005 0.000 0.299 140 M C -0.254 176.093 176.300 0.078 0.000 1.205 140 M CA -0.563 54.730 55.300 -0.011 0.000 0.876 140 M CB 2.969 35.556 32.600 -0.021 0.000 1.728 140 M HN 0.594 nan 8.290 nan 0.000 0.458 141 G N 1.821 110.711 108.800 0.150 0.000 2.566 141 G HA2 0.704 4.667 3.960 0.005 0.000 0.311 141 G HA3 0.704 4.667 3.960 0.005 0.000 0.311 141 G C -2.364 172.661 174.900 0.208 0.000 1.322 141 G CA -0.380 44.893 45.100 0.289 0.000 0.969 141 G HN 0.511 nan 8.290 nan 0.000 0.490 142 L N 2.023 123.347 121.223 0.168 0.000 2.356 142 L HA 0.908 5.251 4.340 0.005 0.000 0.277 142 L C -0.065 176.730 176.870 -0.125 0.000 0.996 142 L CA -0.617 54.238 54.840 0.025 0.000 0.822 142 L CB 1.360 43.425 42.059 0.011 0.000 1.256 142 L HN 0.909 nan 8.230 nan 0.000 0.413 143 A N 3.140 125.814 122.820 -0.243 0.000 2.594 143 A HA 0.797 5.120 4.320 0.005 0.000 0.291 143 A C -1.643 175.824 177.584 -0.196 0.000 1.105 143 A CA -0.684 51.120 52.037 -0.388 0.000 0.694 143 A CB 1.246 19.694 19.000 -0.920 0.000 1.291 143 A HN 0.569 nan 8.150 nan 0.000 0.410 144 D N -0.481 119.876 120.400 -0.071 0.000 2.198 144 D HA 0.674 5.317 4.640 0.005 0.000 0.247 144 D C 0.125 176.440 176.300 0.026 0.000 1.010 144 D CA 0.429 54.453 54.000 0.040 0.000 0.880 144 D CB 1.951 42.885 40.800 0.223 0.000 1.209 144 D HN 0.861 nan 8.370 nan 0.000 0.451 145 G N 0.251 109.057 108.800 0.009 0.000 2.642 145 G HA2 0.673 4.637 3.960 0.005 0.000 0.293 145 G HA3 0.673 4.637 3.960 0.005 0.000 0.293 145 G C -1.123 173.816 174.900 0.064 0.000 1.341 145 G CA -0.640 44.459 45.100 -0.002 0.000 0.916 145 G HN 0.344 nan 8.290 nan 0.000 0.474 146 E N -0.816 119.429 120.200 0.074 0.000 2.331 146 E HA 0.532 4.885 4.350 0.005 0.000 0.275 146 E C -1.404 175.236 176.600 0.066 0.000 0.895 146 E CA -0.774 55.679 56.400 0.088 0.000 0.753 146 E CB 3.207 32.977 29.700 0.116 0.000 1.216 146 E HN 0.273 nan 8.360 nan 0.000 0.434 147 V N 3.038 122.970 119.914 0.030 0.000 2.540 147 V HA 0.472 4.595 4.120 0.005 0.000 0.302 147 V C -0.956 175.018 176.094 -0.200 0.000 1.035 147 V CA -0.731 61.505 62.300 -0.105 0.000 0.873 147 V CB 1.295 33.018 31.823 -0.167 0.000 0.992 147 V HN 0.459 nan 8.190 nan 0.000 0.428 148 L N 4.659 125.742 121.223 -0.232 0.000 2.362 148 L HA 0.727 5.070 4.340 0.005 0.000 0.271 148 L C -0.461 176.272 176.870 -0.228 0.000 1.002 148 L CA -0.623 54.105 54.840 -0.188 0.000 0.818 148 L CB 2.076 44.067 42.059 -0.113 0.000 1.298 148 L HN 0.456 nan 8.230 nan 0.000 0.420 149 V N 2.217 122.023 119.914 -0.181 0.000 2.409 149 V HA 0.433 4.556 4.120 0.005 0.000 0.291 149 V C -0.674 175.362 176.094 -0.096 0.000 1.020 149 V CA -0.322 61.886 62.300 -0.153 0.000 0.848 149 V CB 1.288 33.026 31.823 -0.143 0.000 0.990 149 V HN 0.848 nan 8.190 nan 0.000 0.430 150 D N 5.113 125.464 120.400 -0.082 0.000 2.701 150 D HA -0.192 4.451 4.640 0.005 0.000 0.235 150 D C 1.170 177.440 176.300 -0.049 0.000 1.155 150 D CA 1.766 55.733 54.000 -0.055 0.000 0.649 150 D CB -1.186 39.590 40.800 -0.041 0.000 1.050 150 D HN 1.647 nan 8.370 nan 0.000 0.425 151 G N -0.550 108.216 108.800 -0.057 0.000 2.179 151 G HA2 -0.365 3.598 3.960 0.005 0.000 0.260 151 G HA3 -0.365 3.598 3.960 0.005 0.000 0.260 151 G C 0.270 175.146 174.900 -0.039 0.000 0.977 151 G CA 0.366 45.441 45.100 -0.042 0.000 0.641 151 G HN 0.518 nan 8.290 nan 0.000 0.533 152 R N -0.329 120.141 120.500 -0.050 0.000 2.387 152 R HA 0.574 4.917 4.340 0.005 0.000 0.314 152 R C -0.157 176.109 176.300 -0.057 0.000 0.958 152 R CA -1.007 55.068 56.100 -0.042 0.000 0.846 152 R CB 1.866 32.146 30.300 -0.034 0.000 1.147 152 R HN 0.181 nan 8.270 nan 0.000 0.447 153 L N 5.156 126.357 121.223 -0.036 0.000 2.513 153 L HA 0.064 4.407 4.340 0.005 0.000 0.272 153 L C 0.706 177.559 176.870 -0.028 0.000 1.187 153 L CA 0.774 55.594 54.840 -0.033 0.000 0.895 153 L CB 0.349 42.408 42.059 -0.000 0.000 1.147 153 L HN 0.809 nan 8.230 nan 0.000 0.483 154 I N 1.470 121.999 120.570 -0.068 0.000 4.338 154 I HA 0.296 4.469 4.170 0.005 0.000 0.315 154 I C -0.600 175.655 176.117 0.231 0.000 1.262 154 I CA -0.360 60.934 61.300 -0.010 0.000 1.298 154 I CB 0.212 38.123 38.000 -0.148 0.000 1.257 154 I HN 0.305 nan 8.210 nan 0.000 0.444 155 Y N 2.512 122.878 120.300 0.110 0.000 2.499 155 Y HA 0.741 5.297 4.550 0.010 0.000 0.347 155 Y C 0.035 175.965 175.900 0.050 0.000 0.987 155 Y CA -2.181 56.011 58.100 0.153 0.000 1.044 155 Y CB 1.500 40.126 38.460 0.276 0.000 1.245 155 Y HN 0.081 nan 8.280 nan 0.000 0.461 156 T N -0.910 113.733 114.554 0.148 0.000 2.909 156 T HA 0.951 5.304 4.350 0.005 0.000 0.299 156 T C -1.063 173.617 174.700 -0.034 0.000 1.073 156 T CA -0.904 61.230 62.100 0.055 0.000 0.999 156 T CB 2.002 70.888 68.868 0.031 0.000 1.098 156 T HN 0.963 nan 8.240 nan 0.000 0.477 157 A N 1.802 124.595 122.820 -0.045 0.000 2.381 157 A HA 0.760 5.083 4.320 0.005 0.000 0.299 157 A C -0.249 177.294 177.584 -0.069 0.000 1.049 157 A CA -0.853 51.118 52.037 -0.110 0.000 0.715 157 A CB 1.463 20.350 19.000 -0.188 0.000 1.222 157 A HN 0.866 nan 8.150 nan 0.000 0.428 158 S N 1.668 117.332 115.700 -0.059 0.000 2.525 158 S HA 0.559 5.032 4.470 0.005 0.000 0.290 158 S C -0.602 173.976 174.600 -0.037 0.000 1.152 158 S CA -0.456 57.727 58.200 -0.027 0.000 1.072 158 S CB 0.850 64.043 63.200 -0.011 0.000 1.027 158 S HN 0.730 nan 8.310 nan 0.000 0.500 159 D N 0.893 121.270 120.400 -0.039 0.000 2.699 159 D HA -0.140 4.503 4.640 0.005 0.000 0.239 159 D C -0.640 175.668 176.300 0.013 0.000 1.136 159 D CA 0.447 54.430 54.000 -0.027 0.000 0.668 159 D CB -1.325 39.470 40.800 -0.009 0.000 1.060 159 D HN 0.446 nan 8.370 nan 0.000 0.429 160 L N 0.028 121.239 121.223 -0.020 0.000 2.455 160 L HA 0.083 4.426 4.340 0.005 0.000 0.272 160 L C 1.094 178.060 176.870 0.160 0.000 1.174 160 L CA 0.831 55.707 54.840 0.061 0.000 0.869 160 L CB 0.483 42.481 42.059 -0.102 0.000 1.130 160 L HN -0.040 nan 8.230 nan 0.000 0.474 161 K N 2.940 123.528 120.400 0.313 0.000 2.345 161 K HA 0.712 5.035 4.320 0.005 0.000 0.255 161 K C -1.621 175.102 176.600 0.206 0.000 0.934 161 K CA -0.587 55.824 56.287 0.207 0.000 0.801 161 K CB 1.938 34.528 32.500 0.150 0.000 1.137 161 K HN 0.323 nan 8.250 nan 0.000 0.424 162 V N 2.100 122.112 119.914 0.164 0.000 2.760 162 V HA 0.648 4.771 4.120 0.005 0.000 0.309 162 V C -0.105 176.040 176.094 0.085 0.000 1.077 162 V CA -0.802 61.572 62.300 0.123 0.000 0.910 162 V CB 2.021 33.956 31.823 0.187 0.000 1.008 162 V HN 0.936 nan 8.190 nan 0.000 0.424 163 G N 2.980 111.820 108.800 0.066 0.000 2.533 163 G HA2 0.749 4.712 3.960 0.005 0.000 0.304 163 G HA3 0.749 4.712 3.960 0.005 0.000 0.304 163 G C -1.448 173.403 174.900 -0.082 0.000 1.263 163 G CA -0.756 44.283 45.100 -0.100 0.000 0.964 163 G HN 0.583 nan 8.290 nan 0.000 0.479 164 L N 1.069 122.151 121.223 -0.236 0.000 2.280 164 L HA 0.456 4.799 4.340 0.005 0.000 0.287 164 L C -1.033 175.668 176.870 -0.281 0.000 1.023 164 L CA -0.564 54.215 54.840 -0.101 0.000 0.819 164 L CB 1.205 43.225 42.059 -0.066 0.000 1.212 164 L HN 0.311 nan 8.230 nan 0.000 0.420 165 F N 1.957 121.842 119.950 -0.109 0.000 2.411 165 F HA 0.324 4.854 4.527 0.006 0.000 0.352 165 F C 1.368 177.129 175.800 -0.064 0.000 1.123 165 F CA -0.585 57.351 58.000 -0.107 0.000 1.044 165 F CB 1.405 40.306 39.000 -0.165 0.000 1.135 165 F HN 0.477 nan 8.300 nan 0.000 0.461 166 Q N 0.466 120.312 119.800 0.077 0.000 2.123 166 Q HA -0.102 4.241 4.340 0.005 0.000 0.199 166 Q C -0.156 175.888 176.000 0.072 0.000 0.966 166 Q CA 1.097 56.931 55.803 0.051 0.000 0.845 166 Q CB 0.116 28.861 28.738 0.013 0.000 0.907 166 Q HN 0.519 nan 8.270 nan 0.000 0.439 167 D N 0.399 120.859 120.400 0.100 0.000 2.453 167 D HA 0.062 4.705 4.640 0.005 0.000 0.238 167 D C 0.205 176.570 176.300 0.108 0.000 1.088 167 D CA -0.243 53.808 54.000 0.085 0.000 0.854 167 D CB 1.219 42.060 40.800 0.068 0.000 1.076 167 D HN 0.030 nan 8.370 nan 0.000 0.533 168 T N -0.154 114.434 114.554 0.057 0.000 3.308 168 T HA -0.062 4.291 4.350 0.005 0.000 0.255 168 T C 1.507 176.215 174.700 0.015 0.000 1.162 168 T CA 0.218 62.311 62.100 -0.012 0.000 1.031 168 T CB 0.007 68.850 68.868 -0.043 0.000 0.973 168 T HN 0.168 nan 8.240 nan 0.000 0.544 169 S N 0.472 116.200 115.700 0.047 0.000 2.558 169 S HA 0.385 4.859 4.470 0.005 0.000 0.217 169 S C 1.980 176.628 174.600 0.079 0.000 0.975 169 S CA 0.190 58.420 58.200 0.049 0.000 0.912 169 S CB -0.454 62.770 63.200 0.040 0.000 0.776 169 S HN 0.692 nan 8.310 nan 0.000 0.526 170 A N 0.368 123.257 122.820 0.116 0.000 2.276 170 A HA 0.396 4.719 4.320 0.005 0.000 0.212 170 A C 0.213 177.944 177.584 0.245 0.000 1.230 170 A CA -0.062 52.081 52.037 0.175 0.000 0.844 170 A CB -0.288 18.861 19.000 0.248 0.000 0.860 170 A HN 0.476 nan 8.150 nan 0.000 0.486 171 F N 0.000 119.891 119.950 -0.099 0.000 2.286 171 F HA 0.000 4.534 4.527 0.011 0.000 0.279 171 F CA 0.000 57.896 58.000 -0.174 0.000 1.383 171 F CB 0.000 38.769 39.000 -0.385 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574