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 1o8o_1_C DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEM DLILTLGGDG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVMMQES LKITPFAMLS RSAAGIRGST LIINMPGNPN AVAECMEALL DATA SEQUENCE PALKHALKQI KG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.866 174.900 -0.056 0.000 0.946 3 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 4 P HA 0.304 nan 4.420 nan 0.000 0.269 4 P C 0.811 178.038 177.300 -0.122 0.000 1.209 4 P CA -0.351 62.705 63.100 -0.073 0.000 0.776 4 P CB 1.893 33.564 31.700 -0.048 0.000 0.876 5 E N 1.126 121.202 120.200 -0.207 0.000 2.072 5 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 5 E C -0.313 175.982 176.600 -0.508 0.000 0.985 5 E CA 1.000 57.157 56.400 -0.406 0.000 0.801 5 E CB -0.059 29.287 29.700 -0.591 0.000 0.750 5 E HN 0.576 nan 8.360 nan 0.000 0.452 6 Y N 0.350 120.637 120.300 -0.021 0.000 2.328 6 Y HA 0.367 4.917 4.550 -0.000 0.000 0.336 6 Y C -0.495 175.379 175.900 -0.044 0.000 0.960 6 Y CA -1.302 56.781 58.100 -0.028 0.000 1.134 6 Y CB 1.636 40.083 38.460 -0.022 0.000 1.166 6 Y HN -0.309 nan 8.280 nan 0.000 0.464 7 K N 3.528 123.982 120.400 0.090 0.000 2.258 7 K HA 0.503 4.823 4.320 -0.000 0.000 0.284 7 K C -0.828 175.750 176.600 -0.038 0.000 1.051 7 K CA -0.515 55.769 56.287 -0.005 0.000 0.923 7 K CB 1.271 33.746 32.500 -0.042 0.000 1.046 7 K HN 0.332 nan 8.250 nan 0.000 0.474 8 V N 1.429 121.297 119.914 -0.076 0.000 2.769 8 V HA 0.748 4.868 4.120 -0.000 0.000 0.312 8 V C -0.377 175.579 176.094 -0.229 0.000 1.058 8 V CA -0.995 61.238 62.300 -0.112 0.000 0.952 8 V CB 1.667 33.454 31.823 -0.060 0.000 1.019 8 V HN 0.908 nan 8.190 nan 0.000 0.445 9 A N 4.040 126.678 122.820 -0.303 0.000 2.486 9 A HA 0.887 5.207 4.320 -0.000 0.000 0.300 9 A C -1.185 176.217 177.584 -0.302 0.000 1.048 9 A CA -0.496 51.208 52.037 -0.555 0.000 0.696 9 A CB 1.428 19.653 19.000 -1.292 0.000 1.278 9 A HN 0.692 nan 8.150 nan 0.000 0.405 10 I N 2.627 123.096 120.570 -0.167 0.000 2.410 10 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 10 I C -1.190 175.095 176.117 0.281 0.000 1.009 10 I CA -0.624 60.718 61.300 0.069 0.000 1.111 10 I CB 1.666 39.688 38.000 0.035 0.000 1.262 10 I HN 0.561 nan 8.210 nan 0.000 0.443 11 L N 6.848 128.267 121.223 0.327 0.000 2.280 11 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 11 L C -0.033 176.924 176.870 0.144 0.000 1.023 11 L CA 0.258 55.275 54.840 0.295 0.000 0.819 11 L CB 1.445 43.660 42.059 0.260 0.000 1.212 11 L HN 0.480 nan 8.230 nan 0.000 0.420 12 T N 4.461 119.080 114.554 0.107 0.000 2.817 12 T HA 0.515 4.865 4.350 -0.000 0.000 0.293 12 T C -0.395 174.328 174.700 0.039 0.000 0.964 12 T CA -0.254 61.885 62.100 0.064 0.000 1.085 12 T CB 1.078 69.979 68.868 0.054 0.000 0.921 12 T HN 0.365 nan 8.240 nan 0.000 0.502 13 V N 3.154 123.086 119.914 0.030 0.000 2.407 13 V HA 0.762 4.882 4.120 -0.000 0.000 0.291 13 V C -0.180 175.923 176.094 0.014 0.000 1.018 13 V CA -0.513 61.796 62.300 0.015 0.000 0.842 13 V CB 1.481 33.314 31.823 0.015 0.000 0.996 13 V HN 0.958 nan 8.190 nan 0.000 0.426 14 S N 2.887 118.592 115.700 0.007 0.000 2.551 14 S HA 0.165 4.635 4.470 -0.000 0.000 0.325 14 S C 0.171 174.773 174.600 0.003 0.000 0.963 14 S CA -0.593 57.611 58.200 0.007 0.000 0.876 14 S CB 1.220 64.426 63.200 0.010 0.000 1.132 14 S HN 0.719 nan 8.310 nan 0.000 0.458 15 D N 3.003 123.403 120.400 0.001 0.000 2.133 15 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 15 D C 1.799 178.099 176.300 -0.000 0.000 0.997 15 D CA 2.012 56.011 54.000 -0.001 0.000 0.840 15 D CB -0.236 40.564 40.800 -0.001 0.000 0.947 15 D HN 0.653 nan 8.370 nan 0.000 0.452 16 T N 0.493 115.048 114.554 0.001 0.000 2.622 16 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 16 T C 2.220 176.921 174.700 0.003 0.000 1.047 16 T CA 1.122 63.223 62.100 0.002 0.000 1.159 16 T CB -0.338 68.531 68.868 0.002 0.000 0.863 16 T HN -0.046 nan 8.240 nan 0.000 0.422 17 V N 1.297 121.214 119.914 0.005 0.000 2.358 17 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 17 V C 2.706 178.804 176.094 0.006 0.000 1.047 17 V CA 1.990 64.294 62.300 0.007 0.000 1.035 17 V CB -0.804 31.026 31.823 0.012 0.000 0.658 17 V HN 0.564 nan 8.190 nan 0.000 0.452 18 S N 0.442 116.144 115.700 0.003 0.000 2.399 18 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 18 S C 1.966 176.566 174.600 -0.001 0.000 1.022 18 S CA 1.500 59.700 58.200 -0.001 0.000 0.983 18 S CB -0.253 62.943 63.200 -0.006 0.000 0.803 18 S HN 0.592 nan 8.310 nan 0.000 0.480 19 A N -0.159 122.661 122.820 -0.001 0.000 2.119 19 A HA 0.464 4.784 4.320 -0.000 0.000 0.216 19 A C 1.922 179.507 177.584 0.000 0.000 1.152 19 A CA 1.131 53.167 52.037 -0.001 0.000 0.708 19 A CB -1.100 17.899 19.000 -0.001 0.000 0.805 19 A HN 1.490 nan 8.150 nan 0.000 0.460 20 G N -2.004 106.797 108.800 0.002 0.000 2.194 20 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.236 20 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.236 20 G C 1.232 176.134 174.900 0.003 0.000 0.987 20 G CA 0.850 45.952 45.100 0.003 0.000 0.635 20 G HN 1.430 nan 8.290 nan 0.000 0.520 21 A N -0.031 122.790 122.820 0.002 0.000 2.178 21 A HA 0.527 4.847 4.320 -0.000 0.000 0.218 21 A C 1.586 179.171 177.584 0.002 0.000 1.157 21 A CA 2.046 54.084 52.037 0.001 0.000 0.689 21 A CB -0.174 18.826 19.000 0.000 0.000 0.787 21 A HN 2.196 nan 8.150 nan 0.000 0.465 22 G N -1.408 107.393 108.800 0.003 0.000 2.646 22 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 22 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 22 G C -3.335 171.568 174.900 0.006 0.000 1.445 22 G CA -0.735 44.367 45.100 0.003 0.000 0.814 22 G HN 0.002 nan 8.290 nan 0.000 0.495 23 P HA 0.218 nan 4.420 nan 0.000 0.272 23 P C -1.048 176.258 177.300 0.010 0.000 1.230 23 P CA -0.224 62.880 63.100 0.008 0.000 0.788 23 P CB 1.231 32.935 31.700 0.007 0.000 0.949 24 D N 1.602 122.010 120.400 0.013 0.000 2.352 24 D HA 0.059 4.699 4.640 -0.000 0.000 0.245 24 D C 1.077 177.386 176.300 0.015 0.000 1.224 24 D CA -0.058 53.952 54.000 0.017 0.000 0.879 24 D CB 0.443 41.256 40.800 0.023 0.000 1.057 24 D HN 0.208 nan 8.370 nan 0.000 0.491 25 R N 1.667 122.175 120.500 0.013 0.000 2.100 25 R HA -0.010 4.330 4.340 -0.000 0.000 0.220 25 R C 1.952 178.260 176.300 0.014 0.000 1.091 25 R CA 0.690 56.796 56.100 0.011 0.000 0.986 25 R CB 0.207 30.512 30.300 0.008 0.000 0.888 25 R HN 0.339 nan 8.270 nan 0.000 0.444 26 S N 0.066 115.776 115.700 0.017 0.000 2.395 26 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 26 S C 2.013 176.628 174.600 0.025 0.000 1.027 26 S CA 0.831 59.043 58.200 0.020 0.000 0.965 26 S CB -0.280 62.933 63.200 0.023 0.000 0.812 26 S HN 0.506 nan 8.310 nan 0.000 0.482 27 G N 3.336 112.154 108.800 0.030 0.000 2.545 27 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 27 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 27 G C -0.803 174.114 174.900 0.027 0.000 1.218 27 G CA 1.084 46.206 45.100 0.036 0.000 0.787 27 G HN 0.403 nan 8.290 nan 0.000 0.571 28 P HA -0.147 nan 4.420 nan 0.000 0.215 28 P C 2.114 179.423 177.300 0.014 0.000 1.163 28 P CA 1.240 64.350 63.100 0.017 0.000 0.894 28 P CB -0.097 31.612 31.700 0.015 0.000 0.791 29 R N -0.629 119.880 120.500 0.014 0.000 2.096 29 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 29 R C 2.196 178.504 176.300 0.013 0.000 1.139 29 R CA 1.950 58.057 56.100 0.013 0.000 0.952 29 R CB -1.335 28.973 30.300 0.013 0.000 0.854 29 R HN 0.154 nan 8.270 nan 0.000 0.436 30 A N 0.391 123.221 122.820 0.016 0.000 1.908 30 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 30 A C 2.447 180.037 177.584 0.010 0.000 1.181 30 A CA 1.708 53.755 52.037 0.016 0.000 0.627 30 A CB -0.630 18.384 19.000 0.022 0.000 0.818 30 A HN 0.155 nan 8.150 nan 0.000 0.445 31 V N -0.293 119.627 119.914 0.009 0.000 2.287 31 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 31 V C 2.849 178.945 176.094 0.003 0.000 1.053 31 V CA 2.396 64.697 62.300 0.002 0.000 1.027 31 V CB -0.803 31.022 31.823 0.003 0.000 0.646 31 V HN 0.700 nan 8.190 nan 0.000 0.447 32 S N -0.624 115.080 115.700 0.006 0.000 2.383 32 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 32 S C 1.962 176.566 174.600 0.007 0.000 1.026 32 S CA 1.726 59.929 58.200 0.006 0.000 0.981 32 S CB -0.155 63.049 63.200 0.007 0.000 0.818 32 S HN 0.322 nan 8.310 nan 0.000 0.472 33 V N 1.368 121.287 119.914 0.008 0.000 2.295 33 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 33 V C 2.532 178.631 176.094 0.009 0.000 1.049 33 V CA 1.818 64.124 62.300 0.010 0.000 1.024 33 V CB -0.737 31.093 31.823 0.011 0.000 0.648 33 V HN 0.430 nan 8.190 nan 0.000 0.447 34 V N 0.169 120.088 119.914 0.007 0.000 2.287 34 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 34 V C 2.241 178.340 176.094 0.009 0.000 1.053 34 V CA 2.470 64.775 62.300 0.008 0.000 1.027 34 V CB -0.738 31.085 31.823 0.001 0.000 0.646 34 V HN 0.559 nan 8.190 nan 0.000 0.447 35 D N -0.094 120.310 120.400 0.005 0.000 2.123 35 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 35 D C 2.374 178.678 176.300 0.007 0.000 0.992 35 D CA 1.703 55.706 54.000 0.004 0.000 0.833 35 D CB -0.215 40.586 40.800 0.001 0.000 0.954 35 D HN 0.507 nan 8.370 nan 0.000 0.455 36 S N -0.996 114.708 115.700 0.008 0.000 2.447 36 S HA -0.064 4.406 4.470 -0.000 0.000 0.233 36 S C 1.599 176.206 174.600 0.011 0.000 1.006 36 S CA 1.119 59.324 58.200 0.008 0.000 0.957 36 S CB -0.051 63.154 63.200 0.008 0.000 0.773 36 S HN 0.033 nan 8.310 nan 0.000 0.507 37 S N 0.786 116.495 115.700 0.014 0.000 2.557 37 S HA 0.268 4.738 4.470 -0.000 0.000 0.223 37 S C 1.476 176.091 174.600 0.024 0.000 0.969 37 S CA 0.315 58.526 58.200 0.018 0.000 0.927 37 S CB -0.001 63.210 63.200 0.019 0.000 0.806 37 S HN 0.579 nan 8.310 nan 0.000 0.489 38 S N 2.530 118.243 115.700 0.022 0.000 2.381 38 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 38 S C 1.898 176.518 174.600 0.034 0.000 1.052 38 S CA 1.792 60.008 58.200 0.027 0.000 1.068 38 S CB -0.231 62.977 63.200 0.015 0.000 0.918 38 S HN 0.684 nan 8.310 nan 0.000 0.448 39 E N 0.030 120.245 120.200 0.024 0.000 2.047 39 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 39 E C 2.144 178.764 176.600 0.034 0.000 0.987 39 E CA 1.036 57.450 56.400 0.023 0.000 0.799 39 E CB -0.093 29.616 29.700 0.014 0.000 0.752 39 E HN 0.469 nan 8.360 nan 0.000 0.449 40 K N 0.039 120.457 120.400 0.031 0.000 2.280 40 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 40 K C 1.655 178.284 176.600 0.047 0.000 1.047 40 K CA 0.674 56.980 56.287 0.033 0.000 0.942 40 K CB 0.025 32.539 32.500 0.025 0.000 0.739 40 K HN 0.214 nan 8.250 nan 0.000 0.457 41 L N -0.075 121.185 121.223 0.061 0.000 2.653 41 L HA 0.145 4.485 4.340 -0.000 0.000 0.232 41 L C 0.836 177.808 176.870 0.170 0.000 1.169 41 L CA -0.007 54.885 54.840 0.087 0.000 0.951 41 L CB 0.209 42.315 42.059 0.078 0.000 1.181 41 L HN 0.340 nan 8.230 nan 0.000 0.460 42 G N 0.073 108.960 108.800 0.144 0.000 2.153 42 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 42 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 42 G C 0.754 175.716 174.900 0.104 0.000 0.994 42 G CA 0.161 45.368 45.100 0.177 0.000 0.698 42 G HN 0.769 nan 8.290 nan 0.000 0.521 43 G N -2.011 106.835 108.800 0.076 0.000 2.392 43 G HA2 0.411 4.371 3.960 -0.000 0.000 0.215 43 G HA3 0.411 4.371 3.960 -0.000 0.000 0.215 43 G C 0.279 175.189 174.900 0.016 0.000 1.097 43 G CA 0.854 45.954 45.100 0.001 0.000 0.840 43 G HN 2.197 nan 8.290 nan 0.000 0.492 44 A N 0.253 123.132 122.820 0.098 0.000 2.312 44 A HA 0.907 5.227 4.320 -0.000 0.000 0.328 44 A C 0.151 177.761 177.584 0.043 0.000 1.158 44 A CA -0.415 51.691 52.037 0.115 0.000 0.821 44 A CB 1.235 20.336 19.000 0.168 0.000 1.170 44 A HN 0.307 nan 8.150 nan 0.000 0.490 45 K N 1.374 121.786 120.400 0.020 0.000 2.498 45 K HA 0.383 4.703 4.320 -0.000 0.000 0.254 45 K C -1.183 175.401 176.600 -0.027 0.000 0.933 45 K CA -0.735 55.548 56.287 -0.006 0.000 0.806 45 K CB 2.077 34.568 32.500 -0.016 0.000 1.301 45 K HN 0.423 nan 8.250 nan 0.000 0.432 46 V N 2.533 122.426 119.914 -0.036 0.000 2.599 46 V HA -0.021 4.099 4.120 -0.000 0.000 0.300 46 V C 1.294 177.345 176.094 -0.072 0.000 1.034 46 V CA 0.150 62.410 62.300 -0.067 0.000 1.115 46 V CB 0.654 32.445 31.823 -0.054 0.000 0.934 46 V HN 0.701 nan 8.190 nan 0.000 0.485 47 V N 1.480 121.327 119.914 -0.112 0.000 3.432 47 V HA 0.832 4.952 4.120 -0.000 0.000 0.298 47 V C 0.353 176.378 176.094 -0.116 0.000 1.464 47 V CA 0.508 62.749 62.300 -0.098 0.000 1.046 47 V CB 0.202 31.969 31.823 -0.094 0.000 0.887 47 V HN 1.037 nan 8.190 nan 0.000 0.441 48 A N 0.560 123.275 122.820 -0.175 0.000 2.577 48 A HA 0.801 5.121 4.320 -0.000 0.000 0.297 48 A C -0.311 177.193 177.584 -0.134 0.000 1.060 48 A CA 0.257 52.206 52.037 -0.148 0.000 0.697 48 A CB 1.396 20.244 19.000 -0.254 0.000 1.281 48 A HN 0.896 nan 8.150 nan 0.000 0.402 49 T N -1.167 113.430 114.554 0.071 0.000 2.888 49 T HA 1.028 5.378 4.350 -0.000 0.000 0.288 49 T C -0.219 174.719 174.700 0.396 0.000 1.063 49 T CA -0.152 62.073 62.100 0.208 0.000 1.010 49 T CB 1.766 70.706 68.868 0.121 0.000 1.214 49 T HN 2.539 nan 8.240 nan 0.000 0.533 50 A N 0.084 123.134 122.820 0.383 0.000 2.601 50 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 50 A C -1.624 176.024 177.584 0.108 0.000 1.075 50 A CA -0.759 51.404 52.037 0.209 0.000 0.671 50 A CB 1.423 20.469 19.000 0.077 0.000 1.277 50 A HN 1.116 nan 8.150 nan 0.000 0.417 51 V N 0.732 120.667 119.914 0.035 0.000 2.709 51 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 51 V C -0.359 175.722 176.094 -0.021 0.000 1.062 51 V CA -0.266 62.045 62.300 0.017 0.000 0.901 51 V CB 1.569 33.405 31.823 0.022 0.000 1.003 51 V HN 1.648 nan 8.190 nan 0.000 0.425 52 V N 2.943 122.842 119.914 -0.025 0.000 3.078 52 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 52 V C -2.821 173.259 176.094 -0.022 0.000 1.138 52 V CA -2.323 59.953 62.300 -0.039 0.000 1.007 52 V CB 2.460 34.242 31.823 -0.067 0.000 1.045 52 V HN 0.660 nan 8.190 nan 0.000 0.432 53 P HA 0.286 nan 4.420 nan 0.000 0.279 53 P C -0.804 176.487 177.300 -0.015 0.000 1.282 53 P CA -0.229 62.862 63.100 -0.014 0.000 0.788 53 P CB 0.597 32.288 31.700 -0.015 0.000 1.139 54 D N 0.986 121.381 120.400 -0.009 0.000 2.600 54 D HA 0.114 4.754 4.640 -0.000 0.000 0.226 54 D C -0.143 176.150 176.300 -0.012 0.000 1.119 54 D CA 0.738 54.733 54.000 -0.008 0.000 1.051 54 D CB -0.038 40.761 40.800 -0.001 0.000 1.106 54 D HN 0.345 nan 8.370 nan 0.000 0.491 55 E N 0.494 120.683 120.200 -0.018 0.000 2.265 55 E HA 0.092 4.442 4.350 -0.000 0.000 0.262 55 E C 1.443 178.028 176.600 -0.025 0.000 0.889 55 E CA -0.511 55.877 56.400 -0.020 0.000 0.789 55 E CB 2.233 31.919 29.700 -0.023 0.000 1.221 55 E HN -0.009 nan 8.360 nan 0.000 0.414 56 V N 1.144 121.045 119.914 -0.022 0.000 2.252 56 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 56 V C 1.748 177.824 176.094 -0.030 0.000 1.056 56 V CA 1.469 63.755 62.300 -0.024 0.000 1.022 56 V CB -0.431 31.380 31.823 -0.020 0.000 0.641 56 V HN 0.572 nan 8.190 nan 0.000 0.445 57 E N 0.529 120.711 120.200 -0.030 0.000 2.070 57 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 57 E C 2.418 178.989 176.600 -0.047 0.000 1.004 57 E CA 1.602 57.982 56.400 -0.034 0.000 0.805 57 E CB -0.498 29.185 29.700 -0.030 0.000 0.744 57 E HN 0.582 nan 8.360 nan 0.000 0.451 58 R N 0.218 120.688 120.500 -0.050 0.000 2.081 58 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 58 R C 2.617 178.862 176.300 -0.091 0.000 1.131 58 R CA 0.707 56.766 56.100 -0.069 0.000 0.960 58 R CB -0.770 29.494 30.300 -0.061 0.000 0.856 58 R HN 0.292 nan 8.270 nan 0.000 0.436 59 I N 1.125 121.652 120.570 -0.072 0.000 2.226 59 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 59 I C 2.404 178.474 176.117 -0.079 0.000 1.100 59 I CA 1.407 62.662 61.300 -0.075 0.000 1.374 59 I CB -0.255 37.720 38.000 -0.042 0.000 1.057 59 I HN 0.129 nan 8.210 nan 0.000 0.413 60 K N 0.618 120.982 120.400 -0.059 0.000 2.032 60 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 60 K C 1.762 178.320 176.600 -0.069 0.000 1.048 60 K CA 1.730 57.987 56.287 -0.049 0.000 0.927 60 K CB -0.336 32.143 32.500 -0.035 0.000 0.712 60 K HN 0.309 nan 8.250 nan 0.000 0.441 61 D N 1.021 121.370 120.400 -0.085 0.000 2.116 61 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 61 D C 1.923 178.126 176.300 -0.162 0.000 0.998 61 D CA 1.130 55.069 54.000 -0.101 0.000 0.836 61 D CB -0.160 40.580 40.800 -0.099 0.000 0.951 61 D HN 0.125 nan 8.370 nan 0.000 0.449 62 I N 0.732 121.153 120.570 -0.247 0.000 2.286 62 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 62 I C 2.627 178.515 176.117 -0.382 0.000 1.104 62 I CA 0.596 61.610 61.300 -0.476 0.000 1.397 62 I CB -1.096 36.488 38.000 -0.693 0.000 1.072 62 I HN 0.048 nan 8.210 nan 0.000 0.417 63 L N 0.044 121.167 121.223 -0.167 0.000 2.083 63 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 63 L C 2.685 179.579 176.870 0.041 0.000 1.083 63 L CA 1.357 56.201 54.840 0.007 0.000 0.752 63 L CB -0.585 41.486 42.059 0.020 0.000 0.899 63 L HN 0.302 nan 8.230 nan 0.000 0.433 64 Q N -0.010 119.783 119.800 -0.012 0.000 2.016 64 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 64 Q C 2.293 178.310 176.000 0.028 0.000 0.978 64 Q CA 1.712 57.520 55.803 0.008 0.000 0.833 64 Q CB -0.041 28.689 28.738 -0.013 0.000 0.895 64 Q HN 0.327 nan 8.270 nan 0.000 0.427 65 K N -0.201 120.191 120.400 -0.014 0.000 2.026 65 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 65 K C 1.754 178.446 176.600 0.152 0.000 1.048 65 K CA 1.375 57.672 56.287 0.017 0.000 0.929 65 K CB -0.118 32.340 32.500 -0.071 0.000 0.713 65 K HN 0.228 nan 8.250 nan 0.000 0.439 66 W N 1.341 122.645 121.300 0.007 0.000 2.350 66 W HA -0.079 4.581 4.660 -0.000 0.000 0.289 66 W C 2.392 178.917 176.519 0.009 0.000 1.215 66 W CA 0.955 58.305 57.345 0.009 0.000 1.236 66 W CB -0.873 28.592 29.460 0.009 0.000 1.130 66 W HN 0.162 nan 8.180 nan 0.000 0.541 67 S N -0.325 115.511 115.700 0.227 0.000 2.356 67 S HA -0.108 4.362 4.470 -0.000 0.000 0.219 67 S C 1.301 175.957 174.600 0.092 0.000 1.036 67 S CA 1.406 59.684 58.200 0.130 0.000 0.965 67 S CB -0.213 63.045 63.200 0.097 0.000 0.864 67 S HN 0.107 nan 8.310 nan 0.000 0.471 68 D N 0.610 121.059 120.400 0.082 0.000 2.183 68 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 68 D C 1.879 178.214 176.300 0.058 0.000 0.962 68 D CA 0.656 54.689 54.000 0.056 0.000 0.849 68 D CB -0.099 40.725 40.800 0.040 0.000 0.978 68 D HN 0.231 nan 8.370 nan 0.000 0.488 69 V N 0.846 120.805 119.914 0.076 0.000 2.627 69 V HA -0.022 4.098 4.120 -0.000 0.000 0.239 69 V C 1.596 177.739 176.094 0.081 0.000 1.077 69 V CA 0.934 63.276 62.300 0.071 0.000 1.103 69 V CB -0.048 31.816 31.823 0.069 0.000 0.802 69 V HN -0.032 nan 8.190 nan 0.000 0.482 70 D N -0.067 120.405 120.400 0.120 0.000 2.317 70 D HA -0.021 4.619 4.640 -0.000 0.000 0.211 70 D C 0.520 176.852 176.300 0.054 0.000 0.966 70 D CA 0.359 54.418 54.000 0.097 0.000 0.876 70 D CB 0.013 40.899 40.800 0.143 0.000 0.927 70 D HN 0.557 nan 8.370 nan 0.000 0.519 71 E N 0.461 120.699 120.200 0.064 0.000 2.271 71 E HA -0.182 4.168 4.350 -0.000 0.000 0.223 71 E C -0.144 176.469 176.600 0.022 0.000 1.223 71 E CA 0.029 56.455 56.400 0.044 0.000 0.704 71 E CB -0.748 28.973 29.700 0.035 0.000 1.194 71 E HN 0.244 nan 8.360 nan 0.000 0.375 72 M N 0.515 120.121 119.600 0.010 0.000 2.248 72 M HA 0.014 4.494 4.480 -0.000 0.000 0.337 72 M C 1.296 177.590 176.300 -0.009 0.000 1.121 72 M CA 0.684 55.955 55.300 -0.048 0.000 1.155 72 M CB 0.229 32.748 32.600 -0.135 0.000 1.514 72 M HN 0.036 nan 8.290 nan 0.000 0.452 73 D N 1.086 121.482 120.400 -0.006 0.000 2.305 73 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 73 D C -0.078 176.203 176.300 -0.031 0.000 0.974 73 D CA 0.709 54.714 54.000 0.008 0.000 0.871 73 D CB 0.538 41.387 40.800 0.081 0.000 0.947 73 D HN 0.275 nan 8.370 nan 0.000 0.516 74 L N 0.805 122.005 121.223 -0.039 0.000 2.562 74 L HA 0.401 4.741 4.340 -0.000 0.000 0.266 74 L C -1.809 175.035 176.870 -0.044 0.000 0.949 74 L CA -0.462 54.353 54.840 -0.041 0.000 0.879 74 L CB 1.971 44.001 42.059 -0.048 0.000 1.278 74 L HN -0.239 nan 8.230 nan 0.000 0.404 75 I N 5.819 126.390 120.570 0.002 0.000 2.436 75 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 75 I C -0.859 175.293 176.117 0.059 0.000 1.010 75 I CA -0.573 60.752 61.300 0.042 0.000 1.098 75 I CB 1.770 39.865 38.000 0.158 0.000 1.266 75 I HN 0.454 nan 8.210 nan 0.000 0.434 76 L N 5.810 127.067 121.223 0.057 0.000 2.296 76 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 76 L C 0.280 177.209 176.870 0.098 0.000 1.023 76 L CA -0.607 54.270 54.840 0.061 0.000 0.812 76 L CB 1.796 43.877 42.059 0.037 0.000 1.223 76 L HN 0.590 nan 8.230 nan 0.000 0.421 77 T N 1.159 115.766 114.554 0.089 0.000 2.902 77 T HA 0.735 5.085 4.350 -0.000 0.000 0.283 77 T C -0.446 174.292 174.700 0.064 0.000 1.009 77 T CA -0.756 61.397 62.100 0.089 0.000 1.051 77 T CB 1.446 70.358 68.868 0.073 0.000 0.999 77 T HN 0.386 nan 8.240 nan 0.000 0.474 78 L N 2.411 123.670 121.223 0.060 0.000 2.372 78 L HA 0.697 5.037 4.340 -0.000 0.000 0.273 78 L C 0.737 177.631 176.870 0.040 0.000 0.989 78 L CA -0.622 54.246 54.840 0.047 0.000 0.841 78 L CB 1.003 43.090 42.059 0.046 0.000 1.225 78 L HN 1.318 nan 8.230 nan 0.000 0.414 79 G N 1.239 110.061 108.800 0.036 0.000 2.712 79 G HA2 0.258 4.218 3.960 -0.000 0.000 0.683 79 G HA3 0.258 4.218 3.960 -0.000 0.000 0.683 79 G C 0.421 175.340 174.900 0.031 0.000 1.320 79 G CA -0.209 44.910 45.100 0.032 0.000 0.847 79 G HN 1.340 nan 8.290 nan 0.000 0.553 80 G N -0.728 108.089 108.800 0.029 0.000 2.143 80 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.248 80 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.248 80 G C 0.697 175.616 174.900 0.032 0.000 0.991 80 G CA 1.427 46.543 45.100 0.026 0.000 0.689 80 G HN 2.246 nan 8.290 nan 0.000 0.522 81 D N -0.223 120.205 120.400 0.046 0.000 2.479 81 D HA 0.360 5.000 4.640 -0.000 0.000 0.218 81 D C 1.061 177.417 176.300 0.093 0.000 1.177 81 D CA 0.618 54.651 54.000 0.054 0.000 0.830 81 D CB 0.275 41.107 40.800 0.053 0.000 1.014 81 D HN 0.599 nan 8.370 nan 0.000 0.503 82 G N -0.101 108.769 108.800 0.117 0.000 2.828 82 G HA2 0.366 4.326 3.960 -0.000 0.000 0.244 82 G HA3 0.366 4.326 3.960 -0.000 0.000 0.244 82 G C -0.195 174.876 174.900 0.285 0.000 1.365 82 G CA -0.581 44.657 45.100 0.231 0.000 1.041 82 G HN -0.030 nan 8.290 nan 0.000 0.560 83 F N 0.567 120.523 119.950 0.010 0.000 2.664 83 F HA 0.190 4.717 4.527 -0.000 0.000 0.296 83 F C 2.011 177.814 175.800 0.005 0.000 1.125 83 F CA -0.155 57.851 58.000 0.010 0.000 1.444 83 F CB -0.583 38.426 39.000 0.015 0.000 1.114 83 F HN 0.067 nan 8.300 nan 0.000 0.576 84 T N 3.325 117.984 114.554 0.176 0.000 2.923 84 T HA -0.073 4.277 4.350 -0.000 0.000 0.304 84 T C -1.289 173.443 174.700 0.053 0.000 1.044 84 T CA -0.614 61.539 62.100 0.089 0.000 1.141 84 T CB 0.464 69.368 68.868 0.061 0.000 1.023 84 T HN -0.027 nan 8.240 nan 0.000 0.533 85 P HA -0.108 nan 4.420 nan 0.000 0.216 85 P C 1.540 178.845 177.300 0.007 0.000 1.150 85 P CA 0.978 64.087 63.100 0.015 0.000 0.843 85 P CB 0.183 31.891 31.700 0.013 0.000 0.787 86 R N -0.694 119.812 120.500 0.011 0.000 2.200 86 R HA 0.034 4.374 4.340 -0.000 0.000 0.208 86 R C 0.095 176.399 176.300 0.005 0.000 1.033 86 R CA 0.481 56.584 56.100 0.005 0.000 1.000 86 R CB -0.863 29.440 30.300 0.005 0.000 0.906 86 R HN 0.296 nan 8.270 nan 0.000 0.462 87 D N 1.868 122.276 120.400 0.014 0.000 2.402 87 D HA -0.025 4.615 4.640 -0.000 0.000 0.268 87 D C 1.071 177.371 176.300 -0.000 0.000 1.294 87 D CA 0.492 54.501 54.000 0.015 0.000 0.945 87 D CB 0.862 41.683 40.800 0.035 0.000 1.112 87 D HN 0.035 nan 8.370 nan 0.000 0.517 88 V N -0.092 119.820 119.914 -0.002 0.000 3.372 88 V HA 0.027 4.147 4.120 -0.000 0.000 0.304 88 V C 1.628 177.718 176.094 -0.007 0.000 1.530 88 V CA -0.307 61.987 62.300 -0.010 0.000 1.080 88 V CB 0.365 32.180 31.823 -0.013 0.000 0.929 88 V HN 0.247 nan 8.190 nan 0.000 0.455 89 T N 2.509 117.064 114.554 0.001 0.000 2.653 89 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 89 T C -0.237 174.466 174.700 0.005 0.000 1.035 89 T CA 2.922 65.025 62.100 0.006 0.000 1.154 89 T CB -1.158 67.720 68.868 0.016 0.000 0.862 89 T HN 0.546 nan 8.240 nan 0.000 0.441 90 P HA 0.027 nan 4.420 nan 0.000 0.219 90 P C 1.245 178.543 177.300 -0.004 0.000 1.150 90 P CA 0.978 64.080 63.100 0.003 0.000 0.814 90 P CB -0.012 31.688 31.700 0.000 0.000 0.787 91 E N -0.013 120.180 120.200 -0.012 0.000 2.072 91 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 91 E C 2.170 178.764 176.600 -0.010 0.000 0.985 91 E CA 1.447 57.838 56.400 -0.014 0.000 0.801 91 E CB -1.324 28.364 29.700 -0.020 0.000 0.750 91 E HN 0.106 nan 8.360 nan 0.000 0.452 92 A N 0.377 123.191 122.820 -0.010 0.000 1.865 92 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 92 A C 2.407 179.988 177.584 -0.004 0.000 1.191 92 A CA 2.332 54.363 52.037 -0.010 0.000 0.623 92 A CB -1.254 17.739 19.000 -0.013 0.000 0.826 92 A HN 0.295 nan 8.150 nan 0.000 0.444 93 T N -0.105 114.451 114.554 0.002 0.000 2.665 93 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 93 T C 1.941 176.645 174.700 0.008 0.000 1.035 93 T CA 2.004 64.110 62.100 0.010 0.000 1.151 93 T CB -0.250 68.628 68.868 0.017 0.000 0.862 93 T HN 0.549 nan 8.240 nan 0.000 0.438 94 K N 0.660 121.062 120.400 0.003 0.000 2.147 94 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 94 K C 2.287 178.887 176.600 0.001 0.000 1.049 94 K CA 0.961 57.249 56.287 0.002 0.000 0.936 94 K CB -0.009 32.490 32.500 -0.002 0.000 0.722 94 K HN 0.259 nan 8.250 nan 0.000 0.446 95 K N 0.262 120.661 120.400 -0.002 0.000 2.362 95 K HA -0.082 4.238 4.320 -0.000 0.000 0.200 95 K C 1.800 178.400 176.600 -0.001 0.000 1.046 95 K CA 1.234 57.519 56.287 -0.003 0.000 0.952 95 K CB 0.272 32.768 32.500 -0.007 0.000 0.753 95 K HN 0.150 nan 8.250 nan 0.000 0.466 96 V N -1.132 118.784 119.914 0.003 0.000 3.570 96 V HA 0.190 4.310 4.120 -0.000 0.000 0.257 96 V C 0.783 176.884 176.094 0.012 0.000 1.272 96 V CA -0.439 61.865 62.300 0.007 0.000 1.079 96 V CB -0.396 31.433 31.823 0.009 0.000 0.829 96 V HN 0.157 nan 8.190 nan 0.000 0.454 97 I N -0.621 119.956 120.570 0.012 0.000 2.720 97 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 97 I C 0.971 177.093 176.117 0.008 0.000 1.090 97 I CA 0.051 61.358 61.300 0.012 0.000 1.384 97 I CB 1.048 39.055 38.000 0.012 0.000 1.420 97 I HN 0.064 nan 8.210 nan 0.000 0.575 98 E N 2.995 123.199 120.200 0.007 0.000 2.330 98 E HA 0.228 4.578 4.350 -0.000 0.000 0.200 98 E C -0.266 176.336 176.600 0.002 0.000 0.922 98 E CA 0.119 56.521 56.400 0.004 0.000 0.935 98 E CB 0.494 30.197 29.700 0.004 0.000 0.917 98 E HN 0.574 nan 8.360 nan 0.000 0.491 99 R N 1.550 122.050 120.500 0.001 0.000 2.483 99 R HA 0.304 4.644 4.340 -0.000 0.000 0.303 99 R C -0.894 175.406 176.300 -0.000 0.000 0.987 99 R CA -0.272 55.827 56.100 -0.001 0.000 0.881 99 R CB 1.969 32.266 30.300 -0.006 0.000 1.177 99 R HN 0.029 nan 8.270 nan 0.000 0.451 100 E N 1.152 121.354 120.200 0.002 0.000 2.392 100 E HA 0.091 4.441 4.350 -0.000 0.000 0.259 100 E C 0.015 176.617 176.600 0.004 0.000 1.108 100 E CA 0.108 56.511 56.400 0.006 0.000 0.916 100 E CB 0.938 30.643 29.700 0.010 0.000 0.989 100 E HN 0.489 nan 8.360 nan 0.000 0.432 101 T N -0.892 113.667 114.554 0.009 0.000 3.401 101 T HA 0.232 4.582 4.350 -0.000 0.000 0.341 101 T C -2.157 172.557 174.700 0.024 0.000 1.674 101 T CA -1.590 60.514 62.100 0.007 0.000 1.600 101 T CB 0.762 69.631 68.868 0.001 0.000 0.974 101 T HN 0.200 nan 8.240 nan 0.000 0.672 102 P HA -0.001 nan 4.420 nan 0.000 0.225 102 P C 1.858 179.209 177.300 0.085 0.000 1.148 102 P CA 0.733 63.868 63.100 0.059 0.000 0.779 102 P CB -0.262 31.471 31.700 0.055 0.000 0.780 103 G N 1.037 109.863 108.800 0.044 0.000 2.440 103 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 103 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 103 G C 1.602 176.559 174.900 0.095 0.000 1.154 103 G CA 0.563 45.686 45.100 0.038 0.000 0.767 103 G HN 0.251 nan 8.290 nan 0.000 0.552 104 L N -0.081 121.182 121.223 0.067 0.000 2.131 104 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 104 L C 2.821 179.744 176.870 0.088 0.000 1.092 104 L CA 0.437 55.317 54.840 0.067 0.000 0.759 104 L CB -0.458 41.623 42.059 0.037 0.000 0.903 104 L HN 0.187 nan 8.230 nan 0.000 0.435 105 L N -1.373 119.909 121.223 0.098 0.000 2.109 105 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 105 L C 2.548 179.486 176.870 0.112 0.000 1.086 105 L CA 1.113 56.005 54.840 0.088 0.000 0.760 105 L CB -0.541 41.564 42.059 0.075 0.000 0.910 105 L HN 0.122 nan 8.230 nan 0.000 0.437 106 F N 0.543 120.499 119.950 0.011 0.000 2.075 106 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 106 F C 2.369 178.176 175.800 0.011 0.000 1.113 106 F CA 1.610 59.616 58.000 0.011 0.000 1.218 106 F CB -0.085 38.920 39.000 0.008 0.000 0.984 106 F HN -0.285 nan 8.300 nan 0.000 0.472 107 V N 0.845 120.982 119.914 0.372 0.000 2.287 107 V HA -0.390 3.730 4.120 -0.000 0.000 0.248 107 V C 2.409 178.557 176.094 0.089 0.000 1.053 107 V CA 2.402 64.840 62.300 0.230 0.000 1.027 107 V CB -0.620 31.302 31.823 0.165 0.000 0.646 107 V HN 0.425 nan 8.190 nan 0.000 0.447 108 M N -1.565 118.073 119.600 0.065 0.000 2.149 108 M HA -0.262 4.218 4.480 -0.000 0.000 0.261 108 M C 2.210 178.509 176.300 -0.001 0.000 1.064 108 M CA 2.144 57.463 55.300 0.031 0.000 1.102 108 M CB -0.367 32.253 32.600 0.033 0.000 1.369 108 M HN 0.393 nan 8.290 nan 0.000 0.408 109 M N 0.107 119.685 119.600 -0.037 0.000 2.193 109 M HA -0.153 4.327 4.480 -0.000 0.000 0.265 109 M C 2.053 178.276 176.300 -0.129 0.000 1.071 109 M CA 1.816 57.064 55.300 -0.088 0.000 1.140 109 M CB -0.534 31.986 32.600 -0.133 0.000 1.369 109 M HN 0.220 nan 8.290 nan 0.000 0.423 110 Q N -0.274 119.414 119.800 -0.187 0.000 2.061 110 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 110 Q C 1.762 177.730 176.000 -0.054 0.000 0.984 110 Q CA 1.957 57.664 55.803 -0.159 0.000 0.846 110 Q CB -0.071 28.594 28.738 -0.122 0.000 0.902 110 Q HN 0.466 nan 8.270 nan 0.000 0.421 111 E N 0.188 120.379 120.200 -0.014 0.000 2.072 111 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 111 E C 2.179 178.776 176.600 -0.004 0.000 0.985 111 E CA 1.455 57.857 56.400 0.003 0.000 0.801 111 E CB -0.297 29.416 29.700 0.021 0.000 0.750 111 E HN 0.492 nan 8.360 nan 0.000 0.452 112 S N 1.012 116.708 115.700 -0.007 0.000 2.399 112 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 112 S C 2.201 176.795 174.600 -0.011 0.000 1.022 112 S CA 0.633 58.833 58.200 -0.001 0.000 0.983 112 S CB -0.539 62.666 63.200 0.007 0.000 0.803 112 S HN 0.141 nan 8.310 nan 0.000 0.480 113 L N 0.828 122.031 121.223 -0.033 0.000 2.201 113 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 113 L C 2.617 179.463 176.870 -0.040 0.000 1.105 113 L CA 1.102 55.913 54.840 -0.047 0.000 0.775 113 L CB -0.346 41.669 42.059 -0.073 0.000 0.913 113 L HN 0.314 nan 8.230 nan 0.000 0.440 114 K N 0.115 120.499 120.400 -0.026 0.000 2.097 114 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 114 K C 1.985 178.578 176.600 -0.012 0.000 1.049 114 K CA 1.232 57.508 56.287 -0.018 0.000 0.933 114 K CB -0.074 32.421 32.500 -0.007 0.000 0.717 114 K HN 0.259 nan 8.250 nan 0.000 0.442 115 I N -0.342 120.226 120.570 -0.003 0.000 2.286 115 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 115 I C 1.049 177.173 176.117 0.012 0.000 1.104 115 I CA 0.680 61.985 61.300 0.008 0.000 1.397 115 I CB 0.320 38.331 38.000 0.017 0.000 1.072 115 I HN 0.066 nan 8.210 nan 0.000 0.417 116 T N -1.181 113.375 114.554 0.004 0.000 3.087 116 T HA 0.247 4.597 4.350 -0.000 0.000 0.351 116 T C -2.416 172.243 174.700 -0.068 0.000 1.520 116 T CA -1.092 61.007 62.100 -0.001 0.000 1.111 116 T CB 1.682 70.620 68.868 0.116 0.000 1.353 116 T HN -0.276 nan 8.240 nan 0.000 0.481 117 P HA 0.177 nan 4.420 nan 0.000 0.226 117 P C 1.143 178.265 177.300 -0.298 0.000 1.153 117 P CA 0.586 63.518 63.100 -0.280 0.000 0.777 117 P CB -0.134 31.330 31.700 -0.393 0.000 0.794 118 F N 0.258 120.174 119.950 -0.058 0.000 2.451 118 F HA -0.037 4.490 4.527 0.000 0.000 0.299 118 F C 2.373 178.132 175.800 -0.068 0.000 1.101 118 F CA 0.510 58.464 58.000 -0.076 0.000 1.436 118 F CB -0.908 38.051 39.000 -0.068 0.000 1.074 118 F HN -0.063 nan 8.300 nan 0.000 0.553 119 A N 1.078 123.947 122.820 0.080 0.000 2.024 119 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 119 A C 2.239 179.836 177.584 0.021 0.000 1.164 119 A CA 1.747 53.809 52.037 0.040 0.000 0.643 119 A CB -0.922 18.084 19.000 0.010 0.000 0.806 119 A HN 0.586 nan 8.150 nan 0.000 0.451 120 M N -1.155 118.441 119.600 -0.006 0.000 2.539 120 M HA 0.055 4.535 4.480 -0.000 0.000 0.261 120 M C 0.916 177.248 176.300 0.053 0.000 1.069 120 M CA 1.512 56.814 55.300 0.003 0.000 1.081 120 M CB -0.445 32.137 32.600 -0.030 0.000 1.412 120 M HN 0.272 nan 8.290 nan 0.000 0.482 121 L N 0.039 121.271 121.223 0.015 0.000 2.558 121 L HA 0.205 4.545 4.340 -0.000 0.000 0.225 121 L C 1.278 178.279 176.870 0.219 0.000 1.128 121 L CA -0.416 54.417 54.840 -0.011 0.000 0.868 121 L CB -0.257 41.638 42.059 -0.273 0.000 1.006 121 L HN 0.291 nan 8.230 nan 0.000 0.454 122 S N 0.778 116.565 115.700 0.145 0.000 2.531 122 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 122 S C 1.007 175.695 174.600 0.147 0.000 1.305 122 S CA -0.300 57.981 58.200 0.135 0.000 1.058 122 S CB 0.450 63.696 63.200 0.077 0.000 0.899 122 S HN 0.300 nan 8.310 nan 0.000 0.493 123 R N 2.727 123.300 120.500 0.121 0.000 2.586 123 R HA 0.191 4.531 4.340 -0.000 0.000 0.336 123 R C 0.107 176.430 176.300 0.039 0.000 1.060 123 R CA -0.232 55.907 56.100 0.065 0.000 1.079 123 R CB 0.323 30.629 30.300 0.011 0.000 1.317 123 R HN 0.479 nan 8.270 nan 0.000 0.568 124 S N 1.763 117.491 115.700 0.047 0.000 2.715 124 S HA 0.023 4.493 4.470 -0.000 0.000 0.318 124 S C 0.384 175.002 174.600 0.030 0.000 1.242 124 S CA 0.072 58.294 58.200 0.037 0.000 1.044 124 S CB 0.532 63.755 63.200 0.039 0.000 0.760 124 S HN 0.429 nan 8.310 nan 0.000 0.501 125 A N 2.336 125.172 122.820 0.026 0.000 2.299 125 A HA 0.932 5.252 4.320 -0.000 0.000 0.332 125 A C -0.076 177.524 177.584 0.027 0.000 1.131 125 A CA -0.270 51.782 52.037 0.024 0.000 0.844 125 A CB 1.290 20.299 19.000 0.016 0.000 1.251 125 A HN 1.272 nan 8.150 nan 0.000 0.486 126 A N -0.875 121.961 122.820 0.026 0.000 2.604 126 A HA 0.903 5.223 4.320 -0.000 0.000 0.295 126 A C -0.199 177.396 177.584 0.019 0.000 1.067 126 A CA 0.132 52.184 52.037 0.025 0.000 0.683 126 A CB 1.156 20.172 19.000 0.027 0.000 1.281 126 A HN 2.601 nan 8.150 nan 0.000 0.407 127 G N -0.566 108.244 108.800 0.016 0.000 2.325 127 G HA2 0.531 4.491 3.960 -0.000 0.000 0.295 127 G HA3 0.531 4.491 3.960 -0.000 0.000 0.295 127 G C -1.861 173.044 174.900 0.008 0.000 1.274 127 G CA -0.430 44.676 45.100 0.010 0.000 0.857 127 G HN 0.930 nan 8.290 nan 0.000 0.499 128 I N 0.631 121.203 120.570 0.004 0.000 2.433 128 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 128 I C 0.068 176.190 176.117 0.008 0.000 1.001 128 I CA -0.720 60.581 61.300 0.002 0.000 1.119 128 I CB 2.158 40.153 38.000 -0.008 0.000 1.289 128 I HN 0.479 nan 8.210 nan 0.000 0.438 129 R N 4.660 125.169 120.500 0.015 0.000 2.480 129 R HA 0.618 4.958 4.340 -0.000 0.000 0.306 129 R C 0.607 176.919 176.300 0.020 0.000 0.958 129 R CA 0.329 56.440 56.100 0.019 0.000 0.861 129 R CB 1.533 31.849 30.300 0.028 0.000 1.171 129 R HN 0.864 nan 8.270 nan 0.000 0.445 130 G N 2.485 111.294 108.800 0.016 0.000 2.665 130 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.326 130 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.326 130 G C 0.060 174.967 174.900 0.010 0.000 1.231 130 G CA 0.625 45.734 45.100 0.015 0.000 0.992 130 G HN 0.672 nan 8.290 nan 0.000 0.549 131 S N 0.366 116.074 115.700 0.014 0.000 2.562 131 S HA 0.523 4.993 4.470 -0.000 0.000 0.246 131 S C -0.005 174.598 174.600 0.006 0.000 1.056 131 S CA 0.583 58.787 58.200 0.007 0.000 1.042 131 S CB 0.975 64.183 63.200 0.013 0.000 0.822 131 S HN 0.772 nan 8.310 nan 0.000 0.465 132 T N 3.135 117.697 114.554 0.012 0.000 2.756 132 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 132 T C -0.547 174.156 174.700 0.006 0.000 0.985 132 T CA -0.445 61.664 62.100 0.015 0.000 0.955 132 T CB 1.146 70.041 68.868 0.044 0.000 0.930 132 T HN 0.234 nan 8.240 nan 0.000 0.451 133 L N 5.822 127.038 121.223 -0.013 0.000 2.319 133 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 133 L C -0.806 176.068 176.870 0.007 0.000 1.099 133 L CA -0.068 54.763 54.840 -0.015 0.000 0.828 133 L CB 0.018 42.051 42.059 -0.044 0.000 1.150 133 L HN 0.579 nan 8.230 nan 0.000 0.442 134 I N 6.689 127.271 120.570 0.020 0.000 2.433 134 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 134 I C -0.685 175.452 176.117 0.032 0.000 1.001 134 I CA -0.532 60.792 61.300 0.039 0.000 1.119 134 I CB 1.642 39.673 38.000 0.052 0.000 1.289 134 I HN 0.504 nan 8.210 nan 0.000 0.438 135 I N 5.254 125.847 120.570 0.038 0.000 2.512 135 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 135 I C -0.779 175.363 176.117 0.042 0.000 1.069 135 I CA -0.759 60.562 61.300 0.034 0.000 1.056 135 I CB 1.896 39.912 38.000 0.025 0.000 1.229 135 I HN 0.460 nan 8.210 nan 0.000 0.429 136 N N 7.661 126.384 118.700 0.040 0.000 2.497 136 N HA 0.540 5.280 4.740 -0.000 0.000 0.271 136 N C -0.729 174.805 175.510 0.039 0.000 1.142 136 N CA 0.132 53.207 53.050 0.041 0.000 0.965 136 N CB 1.101 39.610 38.487 0.037 0.000 1.077 136 N HN 0.515 nan 8.380 nan 0.000 0.462 137 M N 1.727 121.351 119.600 0.040 0.000 2.658 137 M HA 0.508 4.988 4.480 -0.000 0.000 0.295 137 M C -2.450 173.873 176.300 0.038 0.000 1.248 137 M CA -1.931 53.392 55.300 0.037 0.000 0.843 137 M CB 2.531 35.152 32.600 0.035 0.000 1.749 137 M HN 0.183 nan 8.290 nan 0.000 0.464 138 P HA 0.191 nan 4.420 nan 0.000 0.276 138 P C 0.458 177.776 177.300 0.030 0.000 1.261 138 P CA -0.253 62.868 63.100 0.036 0.000 0.800 138 P CB 0.369 32.090 31.700 0.035 0.000 1.066 139 G N 0.357 109.173 108.800 0.027 0.000 2.422 139 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 139 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 139 G C 0.447 175.357 174.900 0.016 0.000 1.140 139 G CA 0.138 45.251 45.100 0.022 0.000 0.775 139 G HN 0.524 nan 8.290 nan 0.000 0.545 140 N N 1.462 120.169 118.700 0.013 0.000 2.412 140 N HA 0.039 4.779 4.740 -0.000 0.000 0.254 140 N C -1.747 173.770 175.510 0.012 0.000 1.232 140 N CA -0.686 52.369 53.050 0.008 0.000 0.880 140 N CB 1.225 39.715 38.487 0.006 0.000 1.076 140 N HN 0.025 nan 8.380 nan 0.000 0.458 141 P HA -0.093 nan 4.420 nan 0.000 0.218 141 P C 0.808 178.115 177.300 0.012 0.000 1.148 141 P CA 1.168 64.275 63.100 0.012 0.000 0.822 141 P CB 0.348 32.053 31.700 0.009 0.000 0.784 142 N N -0.571 118.135 118.700 0.011 0.000 2.331 142 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 142 N C 1.707 177.226 175.510 0.015 0.000 1.019 142 N CA 1.179 54.236 53.050 0.012 0.000 0.881 142 N CB -0.658 37.835 38.487 0.010 0.000 0.972 142 N HN 0.049 nan 8.380 nan 0.000 0.435 143 A N 0.834 123.664 122.820 0.017 0.000 1.883 143 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 143 A C 2.442 180.038 177.584 0.021 0.000 1.186 143 A CA 1.477 53.526 52.037 0.020 0.000 0.624 143 A CB -0.835 18.178 19.000 0.022 0.000 0.822 143 A HN 0.092 nan 8.150 nan 0.000 0.444 144 V N -0.091 119.835 119.914 0.021 0.000 2.332 144 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 144 V C 3.013 179.118 176.094 0.019 0.000 1.055 144 V CA 2.066 64.379 62.300 0.021 0.000 1.038 144 V CB -1.401 30.435 31.823 0.021 0.000 0.651 144 V HN 0.624 nan 8.190 nan 0.000 0.450 145 A N -0.271 122.559 122.820 0.017 0.000 1.930 145 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 145 A C 2.179 179.773 177.584 0.017 0.000 1.175 145 A CA 1.785 53.831 52.037 0.016 0.000 0.627 145 A CB -0.411 18.598 19.000 0.014 0.000 0.815 145 A HN 0.633 nan 8.150 nan 0.000 0.443 146 E N -0.733 119.477 120.200 0.018 0.000 2.028 146 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 146 E C 2.080 178.693 176.600 0.020 0.000 0.988 146 E CA 1.354 57.765 56.400 0.018 0.000 0.799 146 E CB -0.427 29.284 29.700 0.018 0.000 0.755 146 E HN 0.645 nan 8.360 nan 0.000 0.447 147 C N 0.548 119.861 119.300 0.022 0.000 2.401 147 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 147 C C 2.721 177.725 174.990 0.023 0.000 1.233 147 C CA 0.788 59.820 59.018 0.024 0.000 1.753 147 C CB -0.604 27.151 27.740 0.025 0.000 2.029 147 C HN 0.456 nan 8.230 nan 0.000 0.478 148 M N 0.914 120.526 119.600 0.021 0.000 2.132 148 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 148 M C 2.117 178.429 176.300 0.020 0.000 1.065 148 M CA 1.606 56.917 55.300 0.019 0.000 1.122 148 M CB -0.816 31.794 32.600 0.016 0.000 1.365 148 M HN 0.413 nan 8.290 nan 0.000 0.411 149 E N -0.726 119.486 120.200 0.019 0.000 2.118 149 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 149 E C 1.774 178.388 176.600 0.023 0.000 0.992 149 E CA 1.260 57.672 56.400 0.019 0.000 0.804 149 E CB -0.090 29.621 29.700 0.018 0.000 0.741 149 E HN 0.607 nan 8.360 nan 0.000 0.458 150 A N 0.563 123.398 122.820 0.026 0.000 1.930 150 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 150 A C 2.056 179.661 177.584 0.035 0.000 1.175 150 A CA 0.865 52.921 52.037 0.033 0.000 0.627 150 A CB -0.318 18.704 19.000 0.036 0.000 0.815 150 A HN 0.259 nan 8.150 nan 0.000 0.443 151 L N -0.789 120.452 121.223 0.030 0.000 2.509 151 L HA 0.045 4.385 4.340 -0.000 0.000 0.222 151 L C 2.106 178.990 176.870 0.023 0.000 1.123 151 L CA -0.193 54.663 54.840 0.028 0.000 0.856 151 L CB -0.196 41.876 42.059 0.022 0.000 0.985 151 L HN 0.252 nan 8.230 nan 0.000 0.456 152 L N 1.225 122.461 121.223 0.022 0.000 2.083 152 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 152 L C -0.151 176.733 176.870 0.023 0.000 1.083 152 L CA 2.019 56.872 54.840 0.021 0.000 0.752 152 L CB -1.683 40.387 42.059 0.020 0.000 0.899 152 L HN 0.127 nan 8.230 nan 0.000 0.433 153 P HA -0.093 nan 4.420 nan 0.000 0.219 153 P C 0.870 178.189 177.300 0.031 0.000 1.146 153 P CA 1.660 64.775 63.100 0.023 0.000 0.808 153 P CB 0.066 31.780 31.700 0.023 0.000 0.779 154 A N -2.451 120.391 122.820 0.036 0.000 2.456 154 A HA 0.184 4.504 4.320 -0.000 0.000 0.237 154 A C 1.623 179.234 177.584 0.044 0.000 1.217 154 A CA -0.083 51.987 52.037 0.054 0.000 0.962 154 A CB -0.750 18.277 19.000 0.046 0.000 1.079 154 A HN 0.047 nan 8.150 nan 0.000 0.536 155 L N 0.392 121.627 121.223 0.020 0.000 2.156 155 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 155 L C 2.160 179.008 176.870 -0.036 0.000 1.095 155 L CA 2.085 56.917 54.840 -0.013 0.000 0.770 155 L CB -0.382 41.670 42.059 -0.013 0.000 0.914 155 L HN 0.458 nan 8.230 nan 0.000 0.439 156 K N -1.506 118.900 120.400 0.009 0.000 2.009 156 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 156 K C 2.274 178.905 176.600 0.052 0.000 1.049 156 K CA 1.757 58.060 56.287 0.028 0.000 0.929 156 K CB -0.272 32.275 32.500 0.077 0.000 0.714 156 K HN 0.355 nan 8.250 nan 0.000 0.440 157 H N 0.201 119.252 119.070 -0.032 0.000 2.387 157 H HA 0.032 4.588 4.556 0.000 0.000 0.299 157 H C 1.657 176.951 175.328 -0.056 0.000 1.090 157 H CA 1.515 57.546 56.048 -0.028 0.000 1.332 157 H CB -0.282 29.472 29.762 -0.014 0.000 1.386 157 H HN 0.382 nan 8.280 nan 0.000 0.516 158 A N 0.312 123.086 122.820 -0.076 0.000 1.883 158 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 158 A C 2.565 180.038 177.584 -0.186 0.000 1.186 158 A CA 1.664 53.615 52.037 -0.143 0.000 0.624 158 A CB -0.866 18.077 19.000 -0.095 0.000 0.822 158 A HN 0.447 nan 8.150 nan 0.000 0.444 159 L N -1.119 119.951 121.223 -0.255 0.000 2.156 159 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 159 L C 2.574 179.229 176.870 -0.358 0.000 1.095 159 L CA 1.485 56.065 54.840 -0.433 0.000 0.770 159 L CB -0.320 41.208 42.059 -0.885 0.000 0.914 159 L HN 0.404 nan 8.230 nan 0.000 0.439 160 K N 0.071 120.357 120.400 -0.190 0.000 2.057 160 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 160 K C 2.136 178.722 176.600 -0.024 0.000 1.050 160 K CA 1.202 57.505 56.287 0.027 0.000 0.935 160 K CB 0.065 32.659 32.500 0.156 0.000 0.715 160 K HN 0.326 nan 8.250 nan 0.000 0.439 161 Q N 0.334 120.057 119.800 -0.129 0.000 2.124 161 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 161 Q C 2.055 178.002 176.000 -0.088 0.000 0.977 161 Q CA 1.249 56.961 55.803 -0.152 0.000 0.850 161 Q CB 0.001 28.576 28.738 -0.271 0.000 0.901 161 Q HN 0.400 nan 8.270 nan 0.000 0.429 162 I N 0.371 120.888 120.570 -0.089 0.000 2.315 162 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 162 I C 2.298 178.404 176.117 -0.018 0.000 1.117 162 I CA 1.283 62.548 61.300 -0.057 0.000 1.404 162 I CB -0.391 37.566 38.000 -0.071 0.000 1.071 162 I HN 0.202 nan 8.210 nan 0.000 0.419 163 K N 0.252 120.658 120.400 0.009 0.000 2.102 163 K HA 0.217 4.537 4.320 -0.000 0.000 0.208 163 K C 0.814 177.437 176.600 0.037 0.000 1.027 163 K CA 1.052 57.366 56.287 0.044 0.000 0.958 163 K CB 0.502 33.065 32.500 0.104 0.000 0.819 163 K HN 0.356 nan 8.250 nan 0.000 0.453 164 G N 0.000 108.828 108.800 0.047 0.000 5.446 164 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 164 G CA 0.000 nan 45.100 nan 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925