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 1o8n_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEM DLILTLGGAG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVMMQES LKITPFAMLS RSAAGIRGST LIINMPGNPN AVAECMEALL DATA SEQUENCE PALKHALKQI KGD 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 0.000 174.869 174.900 -0.052 0.000 0.946 3 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 4 P HA 0.333 nan 4.420 nan 0.000 0.262 4 P C 0.376 177.615 177.300 -0.101 0.000 1.182 4 P CA 0.178 63.245 63.100 -0.055 0.000 0.761 4 P CB 1.479 33.161 31.700 -0.029 0.000 0.795 5 E N 2.445 122.546 120.200 -0.166 0.000 2.058 5 E HA -0.155 4.195 4.350 0.000 0.000 0.194 5 E C -0.356 175.952 176.600 -0.485 0.000 0.997 5 E CA 1.556 57.737 56.400 -0.364 0.000 0.801 5 E CB -0.187 29.236 29.700 -0.461 0.000 0.746 5 E HN 0.611 nan 8.360 nan 0.000 0.450 6 Y N -0.204 120.087 120.300 -0.015 0.000 2.350 6 Y HA 0.382 4.932 4.550 0.000 0.000 0.338 6 Y C -0.288 175.592 175.900 -0.032 0.000 0.961 6 Y CA -1.254 56.835 58.100 -0.018 0.000 1.100 6 Y CB 1.817 40.271 38.460 -0.011 0.000 1.179 6 Y HN -0.339 nan 8.280 nan 0.000 0.454 7 K N 3.605 124.082 120.400 0.128 0.000 2.248 7 K HA 0.493 4.813 4.320 0.000 0.000 0.281 7 K C -0.987 175.607 176.600 -0.011 0.000 1.054 7 K CA -0.534 55.765 56.287 0.021 0.000 0.903 7 K CB 1.439 33.925 32.500 -0.023 0.000 1.077 7 K HN 0.316 nan 8.250 nan 0.000 0.474 8 V N 2.006 121.893 119.914 -0.045 0.000 2.581 8 V HA 0.650 4.770 4.120 0.000 0.000 0.303 8 V C -0.295 175.700 176.094 -0.165 0.000 1.041 8 V CA -0.843 61.415 62.300 -0.070 0.000 0.907 8 V CB 1.589 33.393 31.823 -0.031 0.000 0.994 8 V HN 0.905 nan 8.190 nan 0.000 0.442 9 A N 5.195 127.889 122.820 -0.209 0.000 2.435 9 A HA 0.920 5.240 4.320 0.000 0.000 0.304 9 A C -1.067 176.445 177.584 -0.121 0.000 1.064 9 A CA -0.569 51.216 52.037 -0.421 0.000 0.727 9 A CB 1.397 19.774 19.000 -1.038 0.000 1.284 9 A HN 0.715 nan 8.150 nan 0.000 0.415 10 I N 2.345 122.902 120.570 -0.020 0.000 2.439 10 I HA 0.299 4.469 4.170 0.000 0.000 0.285 10 I C -1.243 175.091 176.117 0.362 0.000 1.021 10 I CA -0.633 60.769 61.300 0.170 0.000 1.091 10 I CB 1.707 39.756 38.000 0.081 0.000 1.242 10 I HN 0.540 nan 8.210 nan 0.000 0.439 11 L N 6.456 127.898 121.223 0.365 0.000 2.272 11 L HA 0.518 4.858 4.340 0.000 0.000 0.289 11 L C -0.198 176.741 176.870 0.115 0.000 1.032 11 L CA 0.372 55.356 54.840 0.239 0.000 0.810 11 L CB 1.594 43.704 42.059 0.086 0.000 1.205 11 L HN 0.479 nan 8.230 nan 0.000 0.422 12 T N 4.705 119.310 114.554 0.084 0.000 2.771 12 T HA 0.562 4.912 4.350 0.000 0.000 0.281 12 T C -0.675 174.039 174.700 0.023 0.000 0.982 12 T CA -0.326 61.805 62.100 0.052 0.000 0.978 12 T CB 1.194 70.094 68.868 0.052 0.000 0.930 12 T HN 0.339 nan 8.240 nan 0.000 0.447 13 V N 3.457 123.380 119.914 0.015 0.000 2.357 13 V HA 0.775 4.895 4.120 0.000 0.000 0.284 13 V C -0.068 176.029 176.094 0.004 0.000 1.018 13 V CA -0.528 61.772 62.300 0.001 0.000 0.841 13 V CB 1.267 33.088 31.823 -0.004 0.000 0.991 13 V HN 0.930 nan 8.190 nan 0.000 0.437 14 S N 2.929 118.630 115.700 0.000 0.000 2.482 14 S HA 0.188 4.658 4.470 0.000 0.000 0.295 14 S C 0.268 174.867 174.600 -0.001 0.000 1.038 14 S CA -0.614 57.587 58.200 0.002 0.000 0.968 14 S CB 1.225 64.430 63.200 0.007 0.000 1.182 14 S HN 0.695 nan 8.310 nan 0.000 0.441 15 D N 3.156 123.555 120.400 -0.002 0.000 2.160 15 D HA -0.125 4.515 4.640 0.000 0.000 0.189 15 D C 1.814 178.113 176.300 -0.001 0.000 1.003 15 D CA 2.365 56.363 54.000 -0.003 0.000 0.846 15 D CB -0.441 40.357 40.800 -0.003 0.000 0.949 15 D HN 0.677 nan 8.370 nan 0.000 0.446 16 T N 0.519 115.073 114.554 0.000 0.000 2.607 16 T HA -0.139 4.211 4.350 0.000 0.000 0.267 16 T C 2.235 176.936 174.700 0.003 0.000 1.049 16 T CA 1.560 63.660 62.100 0.001 0.000 1.162 16 T CB -0.528 68.340 68.868 0.001 0.000 0.863 16 T HN -0.047 nan 8.240 nan 0.000 0.424 17 V N 1.019 120.935 119.914 0.005 0.000 2.287 17 V HA -0.185 3.935 4.120 0.000 0.000 0.248 17 V C 2.688 178.786 176.094 0.007 0.000 1.053 17 V CA 2.116 64.420 62.300 0.007 0.000 1.027 17 V CB -0.863 30.967 31.823 0.011 0.000 0.646 17 V HN 0.475 nan 8.190 nan 0.000 0.447 18 S N -0.440 115.262 115.700 0.004 0.000 2.419 18 S HA -0.096 4.374 4.470 0.000 0.000 0.233 18 S C 1.748 176.349 174.600 0.001 0.000 1.016 18 S CA 1.220 59.421 58.200 0.002 0.000 0.974 18 S CB -0.278 62.919 63.200 -0.004 0.000 0.786 18 S HN 0.639 nan 8.310 nan 0.000 0.492 19 A N -0.237 122.584 122.820 0.001 0.000 2.337 19 A HA 0.522 4.842 4.320 0.000 0.000 0.227 19 A C 1.492 179.078 177.584 0.002 0.000 1.259 19 A CA 0.638 52.675 52.037 0.000 0.000 0.870 19 A CB -1.027 17.972 19.000 -0.001 0.000 0.927 19 A HN 1.052 nan 8.150 nan 0.000 0.497 20 G N -1.629 107.174 108.800 0.004 0.000 2.187 20 G HA2 -0.169 3.791 3.960 0.000 0.000 0.261 20 G HA3 -0.169 3.791 3.960 0.000 0.000 0.261 20 G C 0.932 175.835 174.900 0.004 0.000 1.000 20 G CA 0.608 45.711 45.100 0.005 0.000 0.718 20 G HN 1.485 nan 8.290 nan 0.000 0.519 21 A N -0.822 122.000 122.820 0.003 0.000 2.251 21 A HA 0.665 4.985 4.320 0.000 0.000 0.209 21 A C 1.368 178.953 177.584 0.002 0.000 1.187 21 A CA 1.424 53.462 52.037 0.002 0.000 0.823 21 A CB 0.217 19.217 19.000 0.001 0.000 0.846 21 A HN 2.053 nan 8.150 nan 0.000 0.486 22 G N -0.545 108.257 108.800 0.003 0.000 2.632 22 G HA2 0.513 4.473 3.960 0.000 0.000 0.292 22 G HA3 0.513 4.473 3.960 0.000 0.000 0.292 22 G C -3.467 171.437 174.900 0.006 0.000 1.465 22 G CA -0.724 44.378 45.100 0.004 0.000 0.824 22 G HN -0.012 nan 8.290 nan 0.000 0.509 23 P HA 0.352 nan 4.420 nan 0.000 0.278 23 P C -1.274 176.032 177.300 0.011 0.000 1.258 23 P CA -0.384 62.721 63.100 0.009 0.000 0.811 23 P CB 1.784 33.488 31.700 0.008 0.000 1.063 24 D N 0.776 121.185 120.400 0.014 0.000 2.380 24 D HA 0.115 4.755 4.640 0.000 0.000 0.230 24 D C 0.952 177.261 176.300 0.016 0.000 1.154 24 D CA -0.151 53.859 54.000 0.017 0.000 0.859 24 D CB 0.408 41.222 40.800 0.024 0.000 1.045 24 D HN 0.186 nan 8.370 nan 0.000 0.495 25 R N 1.630 122.138 120.500 0.013 0.000 2.254 25 R HA 0.061 4.401 4.340 0.000 0.000 0.195 25 R C 1.568 177.876 176.300 0.014 0.000 0.957 25 R CA 0.259 56.366 56.100 0.012 0.000 1.024 25 R CB 0.398 30.703 30.300 0.008 0.000 0.952 25 R HN 0.279 nan 8.270 nan 0.000 0.484 26 S N 0.085 115.795 115.700 0.018 0.000 2.387 26 S HA 0.024 4.494 4.470 0.000 0.000 0.221 26 S C 2.046 176.661 174.600 0.026 0.000 1.041 26 S CA 0.697 58.910 58.200 0.021 0.000 0.959 26 S CB -0.248 62.966 63.200 0.023 0.000 0.843 26 S HN 0.482 nan 8.310 nan 0.000 0.488 27 G N 3.584 112.402 108.800 0.030 0.000 2.599 27 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 27 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 27 G C -0.812 174.105 174.900 0.028 0.000 1.193 27 G CA 1.370 46.492 45.100 0.036 0.000 0.778 27 G HN 0.427 nan 8.290 nan 0.000 0.589 28 P HA -0.085 nan 4.420 nan 0.000 0.215 28 P C 1.818 179.128 177.300 0.015 0.000 1.153 28 P CA 1.432 64.543 63.100 0.017 0.000 0.853 28 P CB -0.094 31.614 31.700 0.015 0.000 0.788 29 R N -0.232 120.278 120.500 0.016 0.000 2.066 29 R HA -0.041 4.299 4.340 0.000 0.000 0.232 29 R C 2.237 178.547 176.300 0.016 0.000 1.131 29 R CA 1.542 57.651 56.100 0.015 0.000 0.955 29 R CB -1.020 29.289 30.300 0.015 0.000 0.851 29 R HN 0.037 nan 8.270 nan 0.000 0.432 30 A N 0.116 122.948 122.820 0.020 0.000 1.873 30 A HA -0.171 4.149 4.320 0.000 0.000 0.218 30 A C 2.270 179.865 177.584 0.018 0.000 1.193 30 A CA 1.960 54.010 52.037 0.022 0.000 0.629 30 A CB -0.888 18.130 19.000 0.030 0.000 0.826 30 A HN 0.224 nan 8.150 nan 0.000 0.447 31 V N -0.063 119.860 119.914 0.016 0.000 2.287 31 V HA -0.256 3.864 4.120 0.000 0.000 0.248 31 V C 2.912 179.011 176.094 0.008 0.000 1.053 31 V CA 2.503 64.808 62.300 0.009 0.000 1.027 31 V CB -0.932 30.896 31.823 0.007 0.000 0.646 31 V HN 0.761 nan 8.190 nan 0.000 0.447 32 S N -0.319 115.387 115.700 0.010 0.000 2.353 32 S HA -0.191 4.279 4.470 0.000 0.000 0.222 32 S C 2.024 176.630 174.600 0.010 0.000 1.035 32 S CA 2.093 60.298 58.200 0.009 0.000 1.025 32 S CB -0.360 62.846 63.200 0.009 0.000 0.902 32 S HN 0.298 nan 8.310 nan 0.000 0.440 33 V N 1.605 121.526 119.914 0.012 0.000 2.324 33 V HA -0.155 3.965 4.120 0.000 0.000 0.250 33 V C 2.581 178.684 176.094 0.014 0.000 1.060 33 V CA 1.918 64.226 62.300 0.013 0.000 1.042 33 V CB -0.770 31.062 31.823 0.015 0.000 0.650 33 V HN 0.475 nan 8.190 nan 0.000 0.450 34 V N -0.106 119.816 119.914 0.013 0.000 2.261 34 V HA -0.286 3.834 4.120 0.000 0.000 0.246 34 V C 2.229 178.332 176.094 0.015 0.000 1.047 34 V CA 2.394 64.703 62.300 0.014 0.000 1.015 34 V CB -0.709 31.120 31.823 0.010 0.000 0.642 34 V HN 0.537 nan 8.190 nan 0.000 0.446 35 D N 0.205 120.612 120.400 0.011 0.000 2.103 35 D HA -0.207 4.433 4.640 0.000 0.000 0.190 35 D C 2.384 178.691 176.300 0.012 0.000 0.997 35 D CA 1.975 55.981 54.000 0.010 0.000 0.833 35 D CB -0.315 40.489 40.800 0.006 0.000 0.961 35 D HN 0.453 nan 8.370 nan 0.000 0.447 36 S N -0.918 114.789 115.700 0.011 0.000 2.440 36 S HA -0.131 4.339 4.470 0.000 0.000 0.240 36 S C 1.464 176.072 174.600 0.014 0.000 1.014 36 S CA 1.544 59.750 58.200 0.011 0.000 0.980 36 S CB -0.150 63.057 63.200 0.011 0.000 0.775 36 S HN 0.106 nan 8.310 nan 0.000 0.499 37 S N 0.335 116.045 115.700 0.017 0.000 2.568 37 S HA 0.299 4.769 4.470 0.000 0.000 0.232 37 S C 1.376 175.992 174.600 0.028 0.000 0.975 37 S CA 0.202 58.415 58.200 0.021 0.000 0.949 37 S CB 0.209 63.421 63.200 0.020 0.000 0.829 37 S HN 0.528 nan 8.310 nan 0.000 0.479 38 S N 2.536 118.252 115.700 0.027 0.000 2.365 38 S HA -0.238 4.232 4.470 0.000 0.000 0.225 38 S C 1.891 176.515 174.600 0.040 0.000 1.039 38 S CA 1.711 59.932 58.200 0.035 0.000 1.033 38 S CB -0.213 63.001 63.200 0.024 0.000 0.887 38 S HN 0.681 nan 8.310 nan 0.000 0.447 39 E N 0.249 120.466 120.200 0.029 0.000 2.012 39 E HA -0.207 4.143 4.350 0.000 0.000 0.197 39 E C 2.105 178.728 176.600 0.037 0.000 1.007 39 E CA 1.414 57.830 56.400 0.028 0.000 0.816 39 E CB -0.146 29.565 29.700 0.018 0.000 0.762 39 E HN 0.438 nan 8.360 nan 0.000 0.451 40 K N -0.046 120.374 120.400 0.034 0.000 2.281 40 K HA -0.088 4.232 4.320 0.000 0.000 0.203 40 K C 1.574 178.203 176.600 0.050 0.000 1.046 40 K CA 0.671 56.979 56.287 0.035 0.000 0.938 40 K CB -0.025 32.491 32.500 0.027 0.000 0.737 40 K HN 0.231 nan 8.250 nan 0.000 0.458 41 L N 0.490 121.750 121.223 0.062 0.000 2.688 41 L HA 0.141 4.481 4.340 0.000 0.000 0.234 41 L C 0.634 177.609 176.870 0.176 0.000 1.192 41 L CA -0.229 54.662 54.840 0.085 0.000 0.984 41 L CB -0.186 41.916 42.059 0.072 0.000 1.232 41 L HN 0.282 nan 8.230 nan 0.000 0.465 42 G N 0.549 109.437 108.800 0.147 0.000 2.341 42 G HA2 -0.205 3.755 3.960 0.000 0.000 0.292 42 G HA3 -0.205 3.755 3.960 0.000 0.000 0.292 42 G C 0.779 175.748 174.900 0.115 0.000 1.021 42 G CA 0.343 45.537 45.100 0.157 0.000 0.905 42 G HN 0.811 nan 8.290 nan 0.000 0.508 43 G N -2.217 106.635 108.800 0.087 0.000 2.689 43 G HA2 0.421 4.381 3.960 0.000 0.000 0.273 43 G HA3 0.421 4.381 3.960 0.000 0.000 0.273 43 G C 0.277 175.221 174.900 0.074 0.000 1.062 43 G CA 0.796 45.919 45.100 0.038 0.000 1.279 43 G HN 2.247 nan 8.290 nan 0.000 0.547 44 A N 1.109 123.998 122.820 0.115 0.000 2.346 44 A HA 1.022 5.342 4.320 0.000 0.000 0.313 44 A C 0.143 177.762 177.584 0.058 0.000 1.140 44 A CA -0.265 51.852 52.037 0.134 0.000 0.826 44 A CB 1.947 21.049 19.000 0.170 0.000 1.332 44 A HN 1.081 nan 8.150 nan 0.000 0.457 45 K N 0.345 120.769 120.400 0.041 0.000 2.569 45 K HA 0.441 4.761 4.320 0.000 0.000 0.259 45 K C -1.905 174.686 176.600 -0.016 0.000 0.932 45 K CA -0.539 55.752 56.287 0.007 0.000 0.833 45 K CB 2.023 34.521 32.500 -0.003 0.000 1.340 45 K HN 0.478 nan 8.250 nan 0.000 0.429 46 V N 4.633 124.530 119.914 -0.028 0.000 2.427 46 V HA 0.057 4.177 4.120 0.000 0.000 0.268 46 V C 1.054 177.103 176.094 -0.076 0.000 1.046 46 V CA -0.118 62.147 62.300 -0.058 0.000 0.970 46 V CB 0.873 32.669 31.823 -0.045 0.000 1.001 46 V HN 0.651 nan 8.190 nan 0.000 0.476 47 V N 2.009 121.852 119.914 -0.118 0.000 3.578 47 V HA 0.794 4.914 4.120 0.000 0.000 0.290 47 V C 0.514 176.512 176.094 -0.160 0.000 1.376 47 V CA 0.634 62.863 62.300 -0.118 0.000 1.083 47 V CB 0.140 31.895 31.823 -0.113 0.000 0.911 47 V HN 0.907 nan 8.190 nan 0.000 0.433 48 A N 0.403 123.085 122.820 -0.229 0.000 2.589 48 A HA 0.826 5.146 4.320 0.000 0.000 0.296 48 A C -0.271 177.186 177.584 -0.212 0.000 1.062 48 A CA 0.200 52.083 52.037 -0.256 0.000 0.686 48 A CB 1.506 20.218 19.000 -0.481 0.000 1.282 48 A HN 0.864 nan 8.150 nan 0.000 0.404 49 T N -1.470 113.074 114.554 -0.017 0.000 2.865 49 T HA 1.017 5.367 4.350 0.000 0.000 0.294 49 T C -0.294 174.598 174.700 0.318 0.000 1.119 49 T CA -0.136 62.050 62.100 0.143 0.000 1.007 49 T CB 1.670 70.595 68.868 0.096 0.000 1.225 49 T HN 2.528 nan 8.240 nan 0.000 0.515 50 A N 0.144 123.181 122.820 0.363 0.000 2.586 50 A HA 0.751 5.071 4.320 0.000 0.000 0.290 50 A C -1.689 175.971 177.584 0.126 0.000 1.086 50 A CA -0.797 51.384 52.037 0.240 0.000 0.665 50 A CB 1.409 20.560 19.000 0.253 0.000 1.279 50 A HN 1.156 nan 8.150 nan 0.000 0.423 51 V N 1.059 121.009 119.914 0.060 0.000 2.483 51 V HA 0.633 4.753 4.120 0.000 0.000 0.297 51 V C -0.192 175.897 176.094 -0.009 0.000 1.027 51 V CA -0.353 61.964 62.300 0.027 0.000 0.855 51 V CB 1.300 33.140 31.823 0.029 0.000 0.995 51 V HN 1.428 nan 8.190 nan 0.000 0.424 52 V N 3.788 123.686 119.914 -0.028 0.000 2.919 52 V HA 0.842 4.962 4.120 0.000 0.000 0.316 52 V C -2.640 173.438 176.094 -0.027 0.000 1.077 52 V CA -2.479 59.795 62.300 -0.043 0.000 0.977 52 V CB 2.202 33.977 31.823 -0.080 0.000 1.039 52 V HN 0.648 nan 8.190 nan 0.000 0.441 53 P HA 0.300 nan 4.420 nan 0.000 0.282 53 P C -0.822 176.465 177.300 -0.022 0.000 1.287 53 P CA -0.384 62.705 63.100 -0.019 0.000 0.792 53 P CB 0.532 32.222 31.700 -0.017 0.000 1.163 54 D N 1.019 121.410 120.400 -0.015 0.000 2.541 54 D HA 0.095 4.735 4.640 0.000 0.000 0.231 54 D C -0.189 176.100 176.300 -0.019 0.000 1.163 54 D CA 0.860 54.851 54.000 -0.015 0.000 1.077 54 D CB -0.245 40.550 40.800 -0.008 0.000 1.110 54 D HN 0.346 nan 8.370 nan 0.000 0.499 55 E N 0.222 120.406 120.200 -0.026 0.000 2.274 55 E HA 0.086 4.436 4.350 0.000 0.000 0.269 55 E C 1.395 177.974 176.600 -0.034 0.000 0.891 55 E CA -0.505 55.879 56.400 -0.028 0.000 0.784 55 E CB 2.205 31.888 29.700 -0.028 0.000 1.225 55 E HN -0.014 nan 8.360 nan 0.000 0.412 56 V N 0.661 120.556 119.914 -0.031 0.000 2.324 56 V HA -0.278 3.842 4.120 0.000 0.000 0.250 56 V C 1.622 177.691 176.094 -0.041 0.000 1.060 56 V CA 1.443 63.722 62.300 -0.034 0.000 1.042 56 V CB -0.363 31.443 31.823 -0.029 0.000 0.650 56 V HN 0.566 nan 8.190 nan 0.000 0.450 57 E N 0.385 120.562 120.200 -0.039 0.000 2.106 57 E HA -0.120 4.230 4.350 0.000 0.000 0.192 57 E C 2.436 179.002 176.600 -0.056 0.000 0.984 57 E CA 1.004 57.379 56.400 -0.042 0.000 0.806 57 E CB -0.405 29.275 29.700 -0.034 0.000 0.750 57 E HN 0.548 nan 8.360 nan 0.000 0.458 58 R N 0.435 120.901 120.500 -0.058 0.000 2.115 58 R HA 0.022 4.362 4.340 0.000 0.000 0.230 58 R C 2.465 178.702 176.300 -0.106 0.000 1.111 58 R CA 0.540 56.595 56.100 -0.075 0.000 0.976 58 R CB -0.525 29.738 30.300 -0.063 0.000 0.870 58 R HN 0.282 nan 8.270 nan 0.000 0.445 59 I N 0.681 121.196 120.570 -0.092 0.000 2.233 59 I HA -0.225 3.945 4.170 0.000 0.000 0.243 59 I C 2.273 178.319 176.117 -0.118 0.000 1.093 59 I CA 1.216 62.451 61.300 -0.109 0.000 1.380 59 I CB -0.246 37.710 38.000 -0.074 0.000 1.067 59 I HN 0.060 nan 8.210 nan 0.000 0.413 60 K N 0.674 121.023 120.400 -0.086 0.000 2.057 60 K HA -0.192 4.128 4.320 0.000 0.000 0.207 60 K C 1.737 178.279 176.600 -0.096 0.000 1.049 60 K CA 1.613 57.855 56.287 -0.075 0.000 0.931 60 K CB -0.228 32.241 32.500 -0.051 0.000 0.714 60 K HN 0.233 nan 8.250 nan 0.000 0.440 61 D N 0.833 121.171 120.400 -0.103 0.000 2.123 61 D HA -0.161 4.479 4.640 0.000 0.000 0.196 61 D C 1.842 178.041 176.300 -0.169 0.000 0.992 61 D CA 1.013 54.949 54.000 -0.108 0.000 0.833 61 D CB -0.048 40.694 40.800 -0.097 0.000 0.954 61 D HN 0.084 nan 8.370 nan 0.000 0.455 62 I N 0.456 120.864 120.570 -0.271 0.000 2.233 62 I HA -0.135 4.035 4.170 0.000 0.000 0.243 62 I C 2.563 178.402 176.117 -0.464 0.000 1.093 62 I CA 0.582 61.573 61.300 -0.515 0.000 1.380 62 I CB -1.166 36.378 38.000 -0.759 0.000 1.067 62 I HN 0.056 nan 8.210 nan 0.000 0.413 63 L N 0.118 121.175 121.223 -0.277 0.000 2.079 63 L HA -0.264 4.076 4.340 0.000 0.000 0.210 63 L C 2.657 179.513 176.870 -0.024 0.000 1.081 63 L CA 1.442 56.224 54.840 -0.097 0.000 0.752 63 L CB -0.663 41.365 42.059 -0.051 0.000 0.896 63 L HN 0.316 nan 8.230 nan 0.000 0.433 64 Q N -0.124 119.645 119.800 -0.052 0.000 2.046 64 Q HA -0.239 4.101 4.340 0.000 0.000 0.200 64 Q C 2.310 178.320 176.000 0.017 0.000 0.975 64 Q CA 1.713 57.508 55.803 -0.013 0.000 0.836 64 Q CB 0.002 28.724 28.738 -0.026 0.000 0.896 64 Q HN 0.327 nan 8.270 nan 0.000 0.428 65 K N -0.366 120.026 120.400 -0.013 0.000 2.002 65 K HA -0.178 4.142 4.320 0.000 0.000 0.209 65 K C 1.747 178.465 176.600 0.198 0.000 1.048 65 K CA 1.421 57.737 56.287 0.050 0.000 0.930 65 K CB -0.104 32.393 32.500 -0.005 0.000 0.714 65 K HN 0.216 nan 8.250 nan 0.000 0.438 66 W N 1.171 122.475 121.300 0.007 0.000 2.325 66 W HA -0.110 4.550 4.660 -0.000 0.000 0.299 66 W C 2.452 178.976 176.519 0.009 0.000 1.215 66 W CA 0.840 58.191 57.345 0.009 0.000 1.244 66 W CB -1.097 28.368 29.460 0.009 0.000 1.140 66 W HN 0.144 nan 8.180 nan 0.000 0.523 67 S N -0.126 115.710 115.700 0.226 0.000 2.336 67 S HA -0.126 4.344 4.470 0.000 0.000 0.216 67 S C 1.371 176.027 174.600 0.092 0.000 1.032 67 S CA 1.550 59.828 58.200 0.131 0.000 0.973 67 S CB -0.349 62.907 63.200 0.093 0.000 0.888 67 S HN 0.099 nan 8.310 nan 0.000 0.455 68 D N 0.583 121.030 120.400 0.079 0.000 2.162 68 D HA 0.019 4.659 4.640 0.000 0.000 0.203 68 D C 1.880 178.214 176.300 0.057 0.000 0.967 68 D CA 0.728 54.761 54.000 0.056 0.000 0.840 68 D CB -0.181 40.644 40.800 0.041 0.000 0.972 68 D HN 0.220 nan 8.370 nan 0.000 0.482 69 V N 0.774 120.732 119.914 0.075 0.000 2.690 69 V HA -0.022 4.098 4.120 0.000 0.000 0.240 69 V C 1.485 177.622 176.094 0.072 0.000 1.078 69 V CA 0.977 63.318 62.300 0.068 0.000 1.102 69 V CB 0.051 31.918 31.823 0.073 0.000 0.800 69 V HN 0.008 nan 8.190 nan 0.000 0.479 70 D N -0.041 120.419 120.400 0.101 0.000 2.348 70 D HA 0.005 4.645 4.640 0.000 0.000 0.211 70 D C 0.396 176.719 176.300 0.038 0.000 0.998 70 D CA 0.254 54.294 54.000 0.067 0.000 0.873 70 D CB 0.082 40.923 40.800 0.068 0.000 0.925 70 D HN 0.549 nan 8.370 nan 0.000 0.524 71 E N 0.805 121.039 120.200 0.056 0.000 2.252 71 E HA -0.186 4.164 4.350 0.000 0.000 0.218 71 E C 0.070 176.687 176.600 0.029 0.000 1.253 71 E CA 0.137 56.564 56.400 0.044 0.000 0.705 71 E CB -0.931 28.789 29.700 0.034 0.000 1.172 71 E HN 0.277 nan 8.360 nan 0.000 0.369 72 M N 0.465 120.081 119.600 0.027 0.000 2.207 72 M HA 0.023 4.503 4.480 0.000 0.000 0.311 72 M C 1.307 177.622 176.300 0.026 0.000 1.127 72 M CA 0.786 56.082 55.300 -0.007 0.000 1.181 72 M CB 0.122 32.699 32.600 -0.039 0.000 1.409 72 M HN 0.063 nan 8.290 nan 0.000 0.461 73 D N 0.536 120.950 120.400 0.023 0.000 2.423 73 D HA 0.203 4.843 4.640 0.000 0.000 0.208 73 D C -0.177 176.111 176.300 -0.021 0.000 1.068 73 D CA 0.316 54.329 54.000 0.022 0.000 0.860 73 D CB 0.922 41.770 40.800 0.081 0.000 0.992 73 D HN 0.260 nan 8.370 nan 0.000 0.504 74 L N 1.368 122.584 121.223 -0.012 0.000 2.680 74 L HA 0.337 4.677 4.340 0.000 0.000 0.260 74 L C -1.729 175.151 176.870 0.017 0.000 0.975 74 L CA -0.355 54.477 54.840 -0.013 0.000 0.920 74 L CB 1.219 43.251 42.059 -0.045 0.000 1.234 74 L HN -0.205 nan 8.230 nan 0.000 0.429 75 I N 5.351 125.961 120.570 0.066 0.000 2.325 75 I HA 0.337 4.507 4.170 0.000 0.000 0.291 75 I C -0.357 175.823 176.117 0.106 0.000 1.019 75 I CA -0.357 61.025 61.300 0.136 0.000 1.302 75 I CB 0.996 39.136 38.000 0.235 0.000 1.401 75 I HN 0.480 nan 8.210 nan 0.000 0.485 76 L N 6.209 127.495 121.223 0.104 0.000 2.322 76 L HA 0.508 4.848 4.340 0.000 0.000 0.279 76 L C 0.441 177.378 176.870 0.112 0.000 1.036 76 L CA -0.595 54.295 54.840 0.084 0.000 0.807 76 L CB 1.663 43.758 42.059 0.060 0.000 1.226 76 L HN 0.597 nan 8.230 nan 0.000 0.433 77 T N 0.509 115.113 114.554 0.083 0.000 2.925 77 T HA 0.745 5.095 4.350 0.000 0.000 0.285 77 T C -0.489 174.244 174.700 0.055 0.000 1.021 77 T CA -0.826 61.318 62.100 0.072 0.000 1.042 77 T CB 1.559 70.455 68.868 0.046 0.000 1.037 77 T HN 0.371 nan 8.240 nan 0.000 0.481 78 L N 1.956 123.209 121.223 0.050 0.000 2.372 78 L HA 0.685 5.025 4.340 0.000 0.000 0.274 78 L C 0.756 177.645 176.870 0.031 0.000 0.988 78 L CA -0.601 54.263 54.840 0.040 0.000 0.833 78 L CB 1.026 43.110 42.059 0.042 0.000 1.236 78 L HN 1.326 nan 8.230 nan 0.000 0.410 79 G N 1.348 110.166 108.800 0.029 0.000 2.756 79 G HA2 0.217 4.177 3.960 0.000 0.000 0.678 79 G HA3 0.217 4.177 3.960 0.000 0.000 0.678 79 G C 0.489 175.403 174.900 0.022 0.000 1.349 79 G CA -0.199 44.916 45.100 0.025 0.000 0.847 79 G HN 1.370 nan 8.290 nan 0.000 0.548 80 G N -1.842 106.971 108.800 0.023 0.000 2.153 80 G HA2 0.185 4.145 3.960 0.000 0.000 0.252 80 G HA3 0.185 4.145 3.960 0.000 0.000 0.252 80 G C 1.004 175.920 174.900 0.025 0.000 0.994 80 G CA 1.398 46.510 45.100 0.019 0.000 0.698 80 G HN 2.573 nan 8.290 nan 0.000 0.521 81 A N -0.613 122.231 122.820 0.040 0.000 2.637 81 A HA 0.767 5.087 4.320 0.000 0.000 0.293 81 A C 1.200 178.840 177.584 0.092 0.000 1.216 81 A CA 1.148 53.214 52.037 0.049 0.000 0.956 81 A CB 0.143 19.169 19.000 0.044 0.000 1.174 81 A HN 1.570 nan 8.150 nan 0.000 0.525 82 G N -1.726 107.144 108.800 0.117 0.000 2.971 82 G HA2 0.489 4.449 3.960 0.000 0.000 0.235 82 G HA3 0.489 4.449 3.960 0.000 0.000 0.235 82 G C 0.022 175.108 174.900 0.310 0.000 1.351 82 G CA -0.396 44.843 45.100 0.233 0.000 1.039 82 G HN 0.021 nan 8.290 nan 0.000 0.563 83 F N 0.680 120.634 119.950 0.008 0.000 2.811 83 F HA 0.219 4.746 4.527 0.000 0.000 0.301 83 F C 1.922 177.723 175.800 0.001 0.000 1.151 83 F CA -0.374 57.630 58.000 0.007 0.000 1.412 83 F CB -0.566 38.442 39.000 0.012 0.000 1.113 83 F HN 0.011 nan 8.300 nan 0.000 0.579 84 T N 2.804 117.455 114.554 0.162 0.000 2.940 84 T HA -0.008 4.342 4.350 0.000 0.000 0.309 84 T C -1.163 173.565 174.700 0.046 0.000 1.056 84 T CA -0.714 61.437 62.100 0.084 0.000 1.137 84 T CB 0.946 69.847 68.868 0.055 0.000 0.976 84 T HN -0.066 nan 8.240 nan 0.000 0.547 85 P HA -0.103 nan 4.420 nan 0.000 0.216 85 P C 1.563 178.864 177.300 0.001 0.000 1.150 85 P CA 0.933 64.038 63.100 0.010 0.000 0.843 85 P CB 0.208 31.914 31.700 0.009 0.000 0.787 86 R N -0.772 119.732 120.500 0.006 0.000 2.236 86 R HA 0.023 4.363 4.340 0.000 0.000 0.208 86 R C -0.066 176.233 176.300 -0.001 0.000 1.036 86 R CA 0.558 56.659 56.100 0.000 0.000 1.001 86 R CB -0.937 29.364 30.300 0.002 0.000 0.896 86 R HN 0.251 nan 8.270 nan 0.000 0.464 87 D N 1.326 121.730 120.400 0.007 0.000 2.357 87 D HA -0.018 4.622 4.640 0.000 0.000 0.265 87 D C 1.006 177.303 176.300 -0.006 0.000 1.334 87 D CA 0.281 54.286 54.000 0.009 0.000 0.984 87 D CB 0.725 41.543 40.800 0.030 0.000 1.077 87 D HN -0.010 nan 8.370 nan 0.000 0.514 88 V N -0.040 119.868 119.914 -0.010 0.000 3.253 88 V HA 0.101 4.221 4.120 0.000 0.000 0.320 88 V C 1.606 177.689 176.094 -0.017 0.000 1.442 88 V CA -0.281 62.008 62.300 -0.019 0.000 1.097 88 V CB 0.371 32.181 31.823 -0.022 0.000 1.008 88 V HN 0.212 nan 8.190 nan 0.000 0.463 89 T N 2.423 116.971 114.554 -0.010 0.000 2.684 89 T HA -0.050 4.300 4.350 0.000 0.000 0.267 89 T C -0.223 174.472 174.700 -0.008 0.000 1.036 89 T CA 2.763 64.858 62.100 -0.009 0.000 1.148 89 T CB -0.919 67.950 68.868 0.001 0.000 0.863 89 T HN 0.539 nan 8.240 nan 0.000 0.436 90 P HA 0.006 nan 4.420 nan 0.000 0.216 90 P C 1.275 178.567 177.300 -0.013 0.000 1.153 90 P CA 1.001 64.098 63.100 -0.006 0.000 0.844 90 P CB -0.002 31.694 31.700 -0.005 0.000 0.787 91 E N -0.078 120.110 120.200 -0.020 0.000 2.077 91 E HA -0.137 4.213 4.350 0.000 0.000 0.193 91 E C 2.142 178.730 176.600 -0.020 0.000 0.989 91 E CA 1.559 57.946 56.400 -0.023 0.000 0.800 91 E CB -1.356 28.328 29.700 -0.027 0.000 0.746 91 E HN 0.129 nan 8.360 nan 0.000 0.452 92 A N 0.243 123.049 122.820 -0.022 0.000 1.858 92 A HA -0.219 4.101 4.320 0.000 0.000 0.216 92 A C 2.411 179.982 177.584 -0.021 0.000 1.190 92 A CA 2.245 54.267 52.037 -0.025 0.000 0.617 92 A CB -1.161 17.819 19.000 -0.032 0.000 0.827 92 A HN 0.297 nan 8.150 nan 0.000 0.443 93 T N -0.026 114.519 114.554 -0.015 0.000 2.720 93 T HA -0.170 4.180 4.350 0.000 0.000 0.268 93 T C 1.920 176.616 174.700 -0.005 0.000 1.037 93 T CA 1.911 64.007 62.100 -0.008 0.000 1.144 93 T CB -0.233 68.635 68.868 0.001 0.000 0.864 93 T HN 0.541 nan 8.240 nan 0.000 0.444 94 K N 0.737 121.133 120.400 -0.007 0.000 2.148 94 K HA 0.003 4.323 4.320 0.000 0.000 0.204 94 K C 2.245 178.841 176.600 -0.007 0.000 1.050 94 K CA 0.927 57.211 56.287 -0.005 0.000 0.942 94 K CB -0.015 32.480 32.500 -0.008 0.000 0.724 94 K HN 0.261 nan 8.250 nan 0.000 0.446 95 K N 0.396 120.790 120.400 -0.011 0.000 2.442 95 K HA -0.083 4.237 4.320 0.000 0.000 0.198 95 K C 1.843 178.437 176.600 -0.009 0.000 1.042 95 K CA 1.133 57.414 56.287 -0.011 0.000 0.958 95 K CB 0.251 32.742 32.500 -0.015 0.000 0.766 95 K HN 0.147 nan 8.250 nan 0.000 0.474 96 V N -1.098 118.811 119.914 -0.008 0.000 3.307 96 V HA 0.171 4.291 4.120 0.000 0.000 0.244 96 V C 0.865 176.961 176.094 0.002 0.000 1.196 96 V CA -0.373 61.924 62.300 -0.004 0.000 1.132 96 V CB -0.343 31.476 31.823 -0.008 0.000 0.875 96 V HN 0.166 nan 8.190 nan 0.000 0.468 97 I N -0.254 120.319 120.570 0.003 0.000 2.779 97 I HA 0.365 4.535 4.170 0.000 0.000 0.285 97 I C 0.996 177.116 176.117 0.004 0.000 1.134 97 I CA 0.152 61.456 61.300 0.006 0.000 1.398 97 I CB 0.926 38.931 38.000 0.007 0.000 1.404 97 I HN 0.119 nan 8.210 nan 0.000 0.587 98 E N 2.918 123.120 120.200 0.004 0.000 2.290 98 E HA 0.220 4.570 4.350 0.000 0.000 0.197 98 E C -0.315 176.286 176.600 0.001 0.000 0.948 98 E CA 0.171 56.572 56.400 0.003 0.000 0.895 98 E CB 0.475 30.177 29.700 0.003 0.000 0.865 98 E HN 0.582 nan 8.360 nan 0.000 0.486 99 R N 1.365 121.865 120.500 0.001 0.000 2.502 99 R HA 0.306 4.646 4.340 0.000 0.000 0.298 99 R C -0.890 175.410 176.300 -0.000 0.000 1.018 99 R CA -0.307 55.792 56.100 -0.001 0.000 0.899 99 R CB 2.032 32.329 30.300 -0.004 0.000 1.181 99 R HN 0.012 nan 8.270 nan 0.000 0.444 100 E N 1.110 121.311 120.200 0.001 0.000 2.374 100 E HA 0.130 4.480 4.350 0.000 0.000 0.260 100 E C -0.008 176.594 176.600 0.004 0.000 1.101 100 E CA -0.053 56.350 56.400 0.005 0.000 0.907 100 E CB 1.004 30.709 29.700 0.008 0.000 1.014 100 E HN 0.518 nan 8.360 nan 0.000 0.427 101 T N -1.214 113.346 114.554 0.009 0.000 3.504 101 T HA 0.216 4.566 4.350 0.000 0.000 0.286 101 T C -2.204 172.511 174.700 0.024 0.000 1.530 101 T CA -1.513 60.592 62.100 0.008 0.000 1.652 101 T CB 0.641 69.510 68.868 0.003 0.000 0.895 101 T HN 0.185 nan 8.240 nan 0.000 0.674 102 P HA -0.041 nan 4.420 nan 0.000 0.221 102 P C 1.797 179.154 177.300 0.094 0.000 1.145 102 P CA 0.952 64.088 63.100 0.060 0.000 0.795 102 P CB -0.268 31.464 31.700 0.052 0.000 0.775 103 G N 0.224 109.057 108.800 0.056 0.000 2.421 103 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 103 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 103 G C 1.600 176.560 174.900 0.101 0.000 1.143 103 G CA 0.210 45.345 45.100 0.058 0.000 0.784 103 G HN 0.230 nan 8.290 nan 0.000 0.541 104 L N -0.009 121.255 121.223 0.069 0.000 2.083 104 L HA -0.019 4.321 4.340 0.000 0.000 0.209 104 L C 2.811 179.733 176.870 0.088 0.000 1.083 104 L CA 0.647 55.527 54.840 0.066 0.000 0.752 104 L CB -0.491 41.590 42.059 0.038 0.000 0.899 104 L HN 0.185 nan 8.230 nan 0.000 0.433 105 L N -1.360 119.920 121.223 0.095 0.000 2.109 105 L HA -0.181 4.159 4.340 0.000 0.000 0.207 105 L C 2.551 179.486 176.870 0.109 0.000 1.086 105 L CA 1.127 56.017 54.840 0.083 0.000 0.760 105 L CB -0.536 41.566 42.059 0.071 0.000 0.910 105 L HN 0.141 nan 8.230 nan 0.000 0.437 106 F N 0.304 120.260 119.950 0.010 0.000 2.146 106 F HA -0.185 4.342 4.527 0.000 0.000 0.298 106 F C 2.287 178.093 175.800 0.010 0.000 1.096 106 F CA 1.317 59.323 58.000 0.009 0.000 1.275 106 F CB 0.029 39.033 39.000 0.007 0.000 1.008 106 F HN -0.278 nan 8.300 nan 0.000 0.480 107 V N 0.753 120.875 119.914 0.346 0.000 2.307 107 V HA -0.341 3.779 4.120 0.000 0.000 0.245 107 V C 2.378 178.520 176.094 0.081 0.000 1.045 107 V CA 2.190 64.624 62.300 0.223 0.000 1.024 107 V CB -0.531 31.390 31.823 0.164 0.000 0.651 107 V HN 0.393 nan 8.190 nan 0.000 0.449 108 M N -1.525 118.110 119.600 0.057 0.000 2.149 108 M HA -0.248 4.232 4.480 0.000 0.000 0.261 108 M C 2.210 178.505 176.300 -0.008 0.000 1.064 108 M CA 2.035 57.350 55.300 0.026 0.000 1.102 108 M CB -0.374 32.244 32.600 0.029 0.000 1.369 108 M HN 0.392 nan 8.290 nan 0.000 0.408 109 M N 0.422 119.994 119.600 -0.046 0.000 2.081 109 M HA -0.189 4.291 4.480 0.000 0.000 0.261 109 M C 2.141 178.364 176.300 -0.129 0.000 1.075 109 M CA 1.916 57.158 55.300 -0.097 0.000 1.133 109 M CB -0.751 31.756 32.600 -0.155 0.000 1.330 109 M HN 0.218 nan 8.290 nan 0.000 0.414 110 Q N -0.314 119.365 119.800 -0.201 0.000 2.096 110 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 110 Q C 1.761 177.729 176.000 -0.053 0.000 0.993 110 Q CA 2.177 57.886 55.803 -0.156 0.000 0.862 110 Q CB -0.143 28.533 28.738 -0.103 0.000 0.915 110 Q HN 0.515 nan 8.270 nan 0.000 0.416 111 E N 0.128 120.318 120.200 -0.017 0.000 2.028 111 E HA -0.118 4.232 4.350 0.000 0.000 0.190 111 E C 2.170 178.766 176.600 -0.007 0.000 0.984 111 E CA 1.488 57.890 56.400 0.002 0.000 0.800 111 E CB -0.397 29.315 29.700 0.020 0.000 0.758 111 E HN 0.515 nan 8.360 nan 0.000 0.448 112 S N 0.899 116.593 115.700 -0.010 0.000 2.442 112 S HA -0.066 4.404 4.470 0.000 0.000 0.236 112 S C 2.171 176.760 174.600 -0.019 0.000 1.007 112 S CA 0.581 58.777 58.200 -0.007 0.000 0.965 112 S CB -0.470 62.731 63.200 0.002 0.000 0.773 112 S HN 0.131 nan 8.310 nan 0.000 0.504 113 L N 0.779 121.977 121.223 -0.040 0.000 2.141 113 L HA -0.025 4.315 4.340 0.000 0.000 0.209 113 L C 2.654 179.496 176.870 -0.047 0.000 1.094 113 L CA 1.182 55.988 54.840 -0.056 0.000 0.763 113 L CB -0.355 41.657 42.059 -0.078 0.000 0.908 113 L HN 0.307 nan 8.230 nan 0.000 0.437 114 K N 0.072 120.453 120.400 -0.032 0.000 2.147 114 K HA -0.142 4.178 4.320 0.000 0.000 0.205 114 K C 1.975 178.566 176.600 -0.016 0.000 1.049 114 K CA 1.222 57.496 56.287 -0.022 0.000 0.936 114 K CB -0.081 32.413 32.500 -0.010 0.000 0.722 114 K HN 0.309 nan 8.250 nan 0.000 0.446 115 I N -0.372 120.192 120.570 -0.009 0.000 2.333 115 I HA -0.107 4.063 4.170 0.000 0.000 0.246 115 I C 1.090 177.209 176.117 0.003 0.000 1.106 115 I CA 0.645 61.946 61.300 0.002 0.000 1.411 115 I CB 0.343 38.350 38.000 0.012 0.000 1.082 115 I HN 0.074 nan 8.210 nan 0.000 0.420 116 T N -1.246 113.303 114.554 -0.009 0.000 2.977 116 T HA 0.240 4.590 4.350 0.000 0.000 0.345 116 T C -2.441 172.197 174.700 -0.103 0.000 1.562 116 T CA -1.024 61.061 62.100 -0.025 0.000 1.090 116 T CB 1.698 70.621 68.868 0.091 0.000 1.383 116 T HN -0.280 nan 8.240 nan 0.000 0.484 117 P HA 0.204 nan 4.420 nan 0.000 0.229 117 P C 1.070 178.149 177.300 -0.369 0.000 1.160 117 P CA 0.545 63.440 63.100 -0.341 0.000 0.777 117 P CB -0.137 31.285 31.700 -0.463 0.000 0.814 118 F N -0.006 119.904 119.950 -0.067 0.000 2.699 118 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 118 F C 2.329 178.080 175.800 -0.081 0.000 1.154 118 F CA 0.387 58.333 58.000 -0.090 0.000 1.457 118 F CB -0.932 38.019 39.000 -0.082 0.000 1.106 118 F HN -0.067 nan 8.300 nan 0.000 0.585 119 A N 1.221 124.073 122.820 0.054 0.000 1.978 119 A HA -0.250 4.070 4.320 0.000 0.000 0.220 119 A C 2.281 179.867 177.584 0.004 0.000 1.170 119 A CA 1.740 53.791 52.037 0.024 0.000 0.636 119 A CB -0.868 18.130 19.000 -0.003 0.000 0.810 119 A HN 0.577 nan 8.150 nan 0.000 0.448 120 M N -0.917 118.665 119.600 -0.029 0.000 2.446 120 M HA -0.002 4.478 4.480 0.000 0.000 0.263 120 M C 0.952 177.266 176.300 0.022 0.000 1.066 120 M CA 1.603 56.891 55.300 -0.019 0.000 1.087 120 M CB -0.531 32.039 32.600 -0.051 0.000 1.406 120 M HN 0.266 nan 8.290 nan 0.000 0.459 121 L N 0.798 121.997 121.223 -0.040 0.000 2.599 121 L HA 0.157 4.497 4.340 0.000 0.000 0.230 121 L C 1.251 178.237 176.870 0.193 0.000 1.141 121 L CA -0.343 54.430 54.840 -0.112 0.000 0.877 121 L CB -0.522 41.309 42.059 -0.381 0.000 1.009 121 L HN 0.387 nan 8.230 nan 0.000 0.447 122 S N 1.064 116.847 115.700 0.138 0.000 2.505 122 S HA 0.192 4.662 4.470 0.000 0.000 0.276 122 S C 0.921 175.611 174.600 0.151 0.000 1.274 122 S CA -0.550 57.729 58.200 0.132 0.000 1.053 122 S CB 0.557 63.799 63.200 0.071 0.000 0.919 122 S HN 0.341 nan 8.310 nan 0.000 0.490 123 R N 3.267 123.849 120.500 0.135 0.000 2.586 123 R HA 0.206 4.546 4.340 0.000 0.000 0.306 123 R C 0.183 176.508 176.300 0.041 0.000 1.079 123 R CA -0.283 55.861 56.100 0.073 0.000 1.083 123 R CB 0.112 30.426 30.300 0.023 0.000 1.306 123 R HN 0.474 nan 8.270 nan 0.000 0.567 124 S N 1.493 117.221 115.700 0.046 0.000 2.573 124 S HA 0.162 4.632 4.470 0.000 0.000 0.297 124 S C 0.344 174.960 174.600 0.026 0.000 1.280 124 S CA -0.067 58.153 58.200 0.034 0.000 1.061 124 S CB 0.647 63.868 63.200 0.035 0.000 0.812 124 S HN 0.483 nan 8.310 nan 0.000 0.500 125 A N 2.116 124.949 122.820 0.022 0.000 2.309 125 A HA 0.968 5.288 4.320 0.000 0.000 0.317 125 A C -0.328 177.270 177.584 0.022 0.000 1.134 125 A CA -0.292 51.756 52.037 0.019 0.000 0.866 125 A CB 1.372 20.378 19.000 0.011 0.000 1.329 125 A HN 1.278 nan 8.150 nan 0.000 0.477 126 A N -1.230 121.603 122.820 0.021 0.000 2.594 126 A HA 0.855 5.175 4.320 0.000 0.000 0.296 126 A C -0.256 177.338 177.584 0.016 0.000 1.061 126 A CA 0.202 52.252 52.037 0.021 0.000 0.689 126 A CB 0.921 19.936 19.000 0.025 0.000 1.280 126 A HN 2.645 nan 8.150 nan 0.000 0.406 127 G N -0.501 108.307 108.800 0.013 0.000 2.321 127 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 127 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 127 G C -1.855 173.049 174.900 0.007 0.000 1.287 127 G CA -0.364 44.741 45.100 0.008 0.000 0.846 127 G HN 0.995 nan 8.290 nan 0.000 0.508 128 I N 0.502 121.075 120.570 0.004 0.000 2.465 128 I HA 0.612 4.782 4.170 0.000 0.000 0.291 128 I C -0.011 176.111 176.117 0.009 0.000 1.014 128 I CA -0.769 60.533 61.300 0.004 0.000 1.093 128 I CB 2.265 40.262 38.000 -0.005 0.000 1.267 128 I HN 0.512 nan 8.210 nan 0.000 0.431 129 R N 4.534 125.044 120.500 0.015 0.000 2.476 129 R HA 0.619 4.959 4.340 0.000 0.000 0.305 129 R C 0.497 176.810 176.300 0.022 0.000 0.965 129 R CA 0.353 56.464 56.100 0.018 0.000 0.867 129 R CB 1.611 31.925 30.300 0.023 0.000 1.176 129 R HN 0.878 nan 8.270 nan 0.000 0.447 130 G N 2.608 111.419 108.800 0.018 0.000 2.620 130 G HA2 -0.395 3.565 3.960 0.000 0.000 0.315 130 G HA3 -0.395 3.565 3.960 0.000 0.000 0.315 130 G C -0.022 174.888 174.900 0.017 0.000 1.179 130 G CA 0.590 45.701 45.100 0.019 0.000 0.971 130 G HN 0.921 nan 8.290 nan 0.000 0.544 131 S N -0.255 115.458 115.700 0.022 0.000 2.592 131 S HA 0.602 5.072 4.470 0.000 0.000 0.243 131 S C -0.186 174.426 174.600 0.019 0.000 1.160 131 S CA 0.627 58.838 58.200 0.018 0.000 1.145 131 S CB 0.990 64.205 63.200 0.025 0.000 0.909 131 S HN 0.868 nan 8.310 nan 0.000 0.487 132 T N 2.741 117.308 114.554 0.021 0.000 2.792 132 T HA 0.516 4.866 4.350 0.000 0.000 0.280 132 T C -0.808 173.900 174.700 0.014 0.000 0.990 132 T CA -0.509 61.606 62.100 0.025 0.000 0.960 132 T CB 1.521 70.421 68.868 0.052 0.000 0.939 132 T HN 0.327 nan 8.240 nan 0.000 0.439 133 L N 4.876 126.098 121.223 -0.001 0.000 2.290 133 L HA 0.583 4.923 4.340 0.000 0.000 0.284 133 L C -0.905 175.975 176.870 0.017 0.000 1.078 133 L CA -0.296 54.540 54.840 -0.007 0.000 0.815 133 L CB 0.159 42.197 42.059 -0.036 0.000 1.162 133 L HN 0.609 nan 8.230 nan 0.000 0.435 134 I N 6.937 127.521 120.570 0.024 0.000 2.382 134 I HA 0.391 4.561 4.170 0.000 0.000 0.286 134 I C -0.713 175.423 176.117 0.032 0.000 1.002 134 I CA -0.394 60.930 61.300 0.040 0.000 1.135 134 I CB 1.354 39.379 38.000 0.042 0.000 1.288 134 I HN 0.488 nan 8.210 nan 0.000 0.448 135 I N 5.692 126.284 120.570 0.037 0.000 2.447 135 I HA 0.311 4.481 4.170 0.000 0.000 0.287 135 I C -0.457 175.683 176.117 0.038 0.000 1.023 135 I CA -0.801 60.518 61.300 0.032 0.000 1.083 135 I CB 1.609 39.625 38.000 0.026 0.000 1.245 135 I HN 0.469 nan 8.210 nan 0.000 0.434 136 N N 7.177 125.897 118.700 0.034 0.000 2.518 136 N HA 0.528 5.268 4.740 0.000 0.000 0.266 136 N C -0.652 174.879 175.510 0.035 0.000 1.196 136 N CA 0.212 53.283 53.050 0.034 0.000 0.947 136 N CB 1.212 39.716 38.487 0.029 0.000 1.098 136 N HN 0.535 nan 8.380 nan 0.000 0.450 137 M N 1.060 120.682 119.600 0.036 0.000 2.575 137 M HA 0.434 4.914 4.480 0.000 0.000 0.284 137 M C -2.471 173.850 176.300 0.035 0.000 1.253 137 M CA -1.782 53.538 55.300 0.035 0.000 0.861 137 M CB 2.765 35.386 32.600 0.034 0.000 1.733 137 M HN 0.224 nan 8.290 nan 0.000 0.462 138 P HA 0.189 nan 4.420 nan 0.000 0.275 138 P C 0.335 177.652 177.300 0.028 0.000 1.266 138 P CA -0.196 62.925 63.100 0.033 0.000 0.793 138 P CB 0.431 32.150 31.700 0.033 0.000 1.074 139 G N -0.268 108.547 108.800 0.025 0.000 2.623 139 G HA2 -0.058 3.902 3.960 0.000 0.000 0.214 139 G HA3 -0.058 3.902 3.960 0.000 0.000 0.214 139 G C 0.338 175.247 174.900 0.015 0.000 1.138 139 G CA -0.051 45.061 45.100 0.020 0.000 0.794 139 G HN 0.482 nan 8.290 nan 0.000 0.535 140 N N 1.224 119.932 118.700 0.013 0.000 2.453 140 N HA 0.098 4.838 4.740 0.000 0.000 0.253 140 N C -1.941 173.577 175.510 0.013 0.000 1.252 140 N CA -1.037 52.018 53.050 0.009 0.000 0.917 140 N CB 1.246 39.737 38.487 0.007 0.000 1.117 140 N HN -0.082 nan 8.380 nan 0.000 0.442 141 P HA -0.028 nan 4.420 nan 0.000 0.216 141 P C 0.811 178.119 177.300 0.013 0.000 1.153 141 P CA 1.031 64.139 63.100 0.013 0.000 0.844 141 P CB 0.285 31.991 31.700 0.010 0.000 0.787 142 N N -0.127 118.580 118.700 0.012 0.000 2.205 142 N HA -0.128 4.612 4.740 0.000 0.000 0.186 142 N C 1.689 177.208 175.510 0.016 0.000 1.015 142 N CA 1.531 54.589 53.050 0.013 0.000 0.862 142 N CB -0.813 37.681 38.487 0.012 0.000 0.986 142 N HN 0.090 nan 8.380 nan 0.000 0.429 143 A N 0.620 123.451 122.820 0.017 0.000 1.898 143 A HA -0.061 4.259 4.320 0.000 0.000 0.216 143 A C 2.451 180.048 177.584 0.021 0.000 1.181 143 A CA 1.154 53.204 52.037 0.020 0.000 0.620 143 A CB -0.641 18.372 19.000 0.022 0.000 0.819 143 A HN 0.103 nan 8.150 nan 0.000 0.442 144 V N 0.000 119.927 119.914 0.022 0.000 2.332 144 V HA -0.266 3.854 4.120 0.000 0.000 0.248 144 V C 2.988 179.095 176.094 0.021 0.000 1.055 144 V CA 1.949 64.263 62.300 0.023 0.000 1.038 144 V CB -1.404 30.433 31.823 0.023 0.000 0.651 144 V HN 0.596 nan 8.190 nan 0.000 0.450 145 A N -0.195 122.636 122.820 0.018 0.000 1.898 145 A HA -0.217 4.103 4.320 0.000 0.000 0.216 145 A C 2.194 179.788 177.584 0.018 0.000 1.181 145 A CA 1.846 53.893 52.037 0.017 0.000 0.620 145 A CB -0.423 18.586 19.000 0.015 0.000 0.819 145 A HN 0.595 nan 8.150 nan 0.000 0.442 146 E N -0.973 119.238 120.200 0.018 0.000 2.047 146 E HA -0.140 4.210 4.350 0.000 0.000 0.191 146 E C 2.031 178.643 176.600 0.020 0.000 0.987 146 E CA 1.265 57.676 56.400 0.018 0.000 0.799 146 E CB -0.354 29.357 29.700 0.018 0.000 0.752 146 E HN 0.628 nan 8.360 nan 0.000 0.449 147 C N 0.226 119.539 119.300 0.021 0.000 2.413 147 C HA -0.137 4.323 4.460 0.000 0.000 0.276 147 C C 2.676 177.681 174.990 0.024 0.000 1.248 147 C CA 0.812 59.843 59.018 0.023 0.000 1.742 147 C CB -0.518 27.237 27.740 0.025 0.000 2.017 147 C HN 0.468 nan 8.230 nan 0.000 0.481 148 M N 0.745 120.358 119.600 0.021 0.000 2.254 148 M HA -0.065 4.415 4.480 0.000 0.000 0.265 148 M C 2.043 178.355 176.300 0.020 0.000 1.066 148 M CA 1.477 56.788 55.300 0.020 0.000 1.123 148 M CB -0.695 31.916 32.600 0.018 0.000 1.388 148 M HN 0.434 nan 8.290 nan 0.000 0.425 149 E N -0.507 119.705 120.200 0.020 0.000 2.160 149 E HA -0.203 4.147 4.350 0.000 0.000 0.195 149 E C 1.732 178.345 176.600 0.023 0.000 0.991 149 E CA 1.302 57.714 56.400 0.020 0.000 0.810 149 E CB -0.062 29.649 29.700 0.018 0.000 0.742 149 E HN 0.606 nan 8.360 nan 0.000 0.466 150 A N 0.539 123.375 122.820 0.026 0.000 1.929 150 A HA -0.049 4.271 4.320 0.000 0.000 0.216 150 A C 2.082 179.687 177.584 0.035 0.000 1.176 150 A CA 0.772 52.828 52.037 0.032 0.000 0.628 150 A CB -0.289 18.732 19.000 0.036 0.000 0.816 150 A HN 0.281 nan 8.150 nan 0.000 0.444 151 L N -1.139 120.103 121.223 0.031 0.000 2.307 151 L HA 0.016 4.356 4.340 0.000 0.000 0.211 151 L C 2.293 179.177 176.870 0.023 0.000 1.099 151 L CA 0.068 54.925 54.840 0.028 0.000 0.816 151 L CB -0.379 41.694 42.059 0.023 0.000 0.952 151 L HN 0.294 nan 8.230 nan 0.000 0.455 152 L N 1.253 122.489 121.223 0.022 0.000 2.081 152 L HA -0.133 4.207 4.340 0.000 0.000 0.212 152 L C -0.259 176.625 176.870 0.024 0.000 1.080 152 L CA 2.169 57.021 54.840 0.020 0.000 0.754 152 L CB -1.556 40.515 42.059 0.020 0.000 0.893 152 L HN 0.107 nan 8.230 nan 0.000 0.433 153 P HA -0.161 nan 4.420 nan 0.000 0.217 153 P C 0.925 178.246 177.300 0.036 0.000 1.148 153 P CA 1.995 65.111 63.100 0.027 0.000 0.834 153 P CB -0.036 31.680 31.700 0.026 0.000 0.783 154 A N -2.589 120.255 122.820 0.039 0.000 2.419 154 A HA 0.160 4.480 4.320 0.000 0.000 0.233 154 A C 1.683 179.293 177.584 0.045 0.000 1.217 154 A CA -0.100 51.971 52.037 0.057 0.000 0.944 154 A CB -0.813 18.216 19.000 0.050 0.000 1.025 154 A HN 0.030 nan 8.150 nan 0.000 0.524 155 L N 0.546 121.781 121.223 0.019 0.000 2.131 155 L HA -0.084 4.256 4.340 0.000 0.000 0.210 155 L C 2.175 179.025 176.870 -0.034 0.000 1.092 155 L CA 2.149 56.981 54.840 -0.014 0.000 0.759 155 L CB -0.493 41.556 42.059 -0.017 0.000 0.903 155 L HN 0.473 nan 8.230 nan 0.000 0.435 156 K N -1.582 118.825 120.400 0.011 0.000 1.991 156 K HA -0.282 4.038 4.320 0.000 0.000 0.212 156 K C 2.294 178.943 176.600 0.081 0.000 1.049 156 K CA 1.656 57.964 56.287 0.035 0.000 0.932 156 K CB -0.291 32.257 32.500 0.080 0.000 0.717 156 K HN 0.340 nan 8.250 nan 0.000 0.441 157 H N 0.272 119.335 119.070 -0.012 0.000 2.422 157 H HA -0.048 4.508 4.556 0.000 0.000 0.298 157 H C 1.586 176.898 175.328 -0.026 0.000 1.098 157 H CA 1.585 57.630 56.048 -0.006 0.000 1.315 157 H CB -0.264 29.497 29.762 -0.002 0.000 1.382 157 H HN 0.379 nan 8.280 nan 0.000 0.523 158 A N 0.229 123.015 122.820 -0.056 0.000 1.873 158 A HA -0.079 4.241 4.320 0.000 0.000 0.215 158 A C 2.696 180.198 177.584 -0.137 0.000 1.186 158 A CA 1.376 53.338 52.037 -0.126 0.000 0.616 158 A CB -0.863 18.084 19.000 -0.088 0.000 0.823 158 A HN 0.436 nan 8.150 nan 0.000 0.442 159 L N -0.942 120.171 121.223 -0.184 0.000 2.093 159 L HA -0.156 4.184 4.340 0.000 0.000 0.208 159 L C 2.652 179.423 176.870 -0.166 0.000 1.085 159 L CA 1.665 56.314 54.840 -0.319 0.000 0.755 159 L CB -0.321 41.274 42.059 -0.772 0.000 0.904 159 L HN 0.422 nan 8.230 nan 0.000 0.435 160 K N -0.228 120.157 120.400 -0.025 0.000 2.057 160 K HA -0.199 4.121 4.320 0.000 0.000 0.206 160 K C 2.137 178.771 176.600 0.056 0.000 1.050 160 K CA 1.288 57.653 56.287 0.129 0.000 0.935 160 K CB 0.052 32.676 32.500 0.207 0.000 0.715 160 K HN 0.319 nan 8.250 nan 0.000 0.439 161 Q N 0.092 119.871 119.800 -0.034 0.000 2.224 161 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 161 Q C 1.954 177.927 176.000 -0.046 0.000 0.970 161 Q CA 1.004 56.761 55.803 -0.077 0.000 0.865 161 Q CB 0.093 28.706 28.738 -0.209 0.000 0.922 161 Q HN 0.382 nan 8.270 nan 0.000 0.445 162 I N 0.297 120.841 120.570 -0.043 0.000 2.406 162 I HA -0.230 3.940 4.170 0.000 0.000 0.249 162 I C 2.417 178.539 176.117 0.009 0.000 1.122 162 I CA 0.820 62.105 61.300 -0.025 0.000 1.431 162 I CB -0.158 37.819 38.000 -0.038 0.000 1.087 162 I HN 0.112 nan 8.210 nan 0.000 0.424 163 K N 0.925 121.347 120.400 0.037 0.000 2.026 163 K HA -0.024 4.296 4.320 0.000 0.000 0.208 163 K C 0.905 177.535 176.600 0.049 0.000 1.048 163 K CA 1.472 57.801 56.287 0.071 0.000 0.929 163 K CB 0.084 32.670 32.500 0.143 0.000 0.713 163 K HN 0.452 nan 8.250 nan 0.000 0.439 164 G N -1.652 107.173 108.800 0.042 0.000 2.352 164 G HA2 0.342 4.302 3.960 0.000 0.000 0.283 164 G HA3 0.342 4.302 3.960 0.000 0.000 0.283 164 G C -1.619 173.301 174.900 0.034 0.000 1.308 164 G CA -0.180 44.939 45.100 0.031 0.000 0.892 164 G HN 0.447 nan 8.290 nan 0.000 0.504 165 D N 0.000 120.417 120.400 0.029 0.000 6.856 165 D HA 0.000 4.640 4.640 0.000 0.000 0.175 165 D CA 0.000 nan 54.000 nan 0.000 0.868 165 D CB 0.000 nan 40.800 nan 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683