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 1eav_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEX DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVXXQES LKITPFAXLS RSAAGIRGST LIINXPGNPN AVAECXEALL DATA SEQUENCE PALKHALKQI 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 0.000 174.868 174.900 -0.054 0.000 0.946 3 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 4 P HA 0.326 nan 4.420 nan 0.000 0.262 4 P C 0.359 177.606 177.300 -0.089 0.000 1.182 4 P CA 0.337 63.404 63.100 -0.054 0.000 0.761 4 P CB 1.842 33.521 31.700 -0.036 0.000 0.795 5 E N 1.683 121.794 120.200 -0.148 0.000 2.057 5 E HA -0.049 4.301 4.350 0.000 0.000 0.190 5 E C -0.263 176.164 176.600 -0.289 0.000 0.969 5 E CA 0.272 56.498 56.400 -0.291 0.000 0.812 5 E CB 0.037 29.439 29.700 -0.496 0.000 0.777 5 E HN 0.551 nan 8.360 nan 0.000 0.455 6 Y N 1.577 121.869 120.300 -0.013 0.000 2.425 6 Y HA 0.230 4.780 4.550 -0.000 0.000 0.347 6 Y C -0.229 175.654 175.900 -0.029 0.000 0.976 6 Y CA -0.802 57.289 58.100 -0.016 0.000 1.190 6 Y CB 1.059 39.514 38.460 -0.009 0.000 1.136 6 Y HN -0.223 nan 8.280 nan 0.000 0.517 7 K N 3.615 124.090 120.400 0.126 0.000 2.312 7 K HA 0.381 4.701 4.320 0.000 0.000 0.287 7 K C -0.893 175.705 176.600 -0.004 0.000 1.062 7 K CA -0.362 55.941 56.287 0.027 0.000 0.934 7 K CB 0.968 33.460 32.500 -0.014 0.000 1.027 7 K HN 0.343 nan 8.250 nan 0.000 0.478 8 V N 2.176 122.067 119.914 -0.038 0.000 2.513 8 V HA 0.660 4.780 4.120 0.000 0.000 0.299 8 V C -0.357 175.647 176.094 -0.150 0.000 1.035 8 V CA -0.874 61.390 62.300 -0.060 0.000 0.889 8 V CB 1.605 33.413 31.823 -0.024 0.000 0.988 8 V HN 0.882 nan 8.190 nan 0.000 0.440 9 A N 5.262 127.973 122.820 -0.182 0.000 2.414 9 A HA 0.917 5.237 4.320 0.000 0.000 0.306 9 A C -1.092 176.415 177.584 -0.128 0.000 1.054 9 A CA -0.554 51.262 52.037 -0.369 0.000 0.724 9 A CB 1.398 19.852 19.000 -0.910 0.000 1.267 9 A HN 0.714 nan 8.150 nan 0.000 0.418 10 I N 2.296 122.828 120.570 -0.065 0.000 2.418 10 I HA 0.326 4.496 4.170 0.000 0.000 0.287 10 I C -1.244 175.057 176.117 0.308 0.000 1.008 10 I CA -0.692 60.685 61.300 0.128 0.000 1.104 10 I CB 1.801 39.836 38.000 0.060 0.000 1.264 10 I HN 0.561 nan 8.210 nan 0.000 0.438 11 L N 6.519 127.941 121.223 0.332 0.000 2.280 11 L HA 0.506 4.846 4.340 0.000 0.000 0.287 11 L C -0.240 176.704 176.870 0.124 0.000 1.023 11 L CA 0.299 55.300 54.840 0.268 0.000 0.819 11 L CB 1.576 43.724 42.059 0.149 0.000 1.212 11 L HN 0.472 nan 8.230 nan 0.000 0.420 12 T N 4.608 119.219 114.554 0.096 0.000 2.799 12 T HA 0.549 4.899 4.350 0.000 0.000 0.286 12 T C -0.583 174.137 174.700 0.033 0.000 0.973 12 T CA -0.263 61.873 62.100 0.059 0.000 1.035 12 T CB 1.162 70.062 68.868 0.054 0.000 0.932 12 T HN 0.366 nan 8.240 nan 0.000 0.469 13 V N 3.594 123.522 119.914 0.023 0.000 2.357 13 V HA 0.744 4.864 4.120 0.000 0.000 0.284 13 V C -0.141 175.958 176.094 0.009 0.000 1.018 13 V CA -0.466 61.839 62.300 0.008 0.000 0.841 13 V CB 1.339 33.165 31.823 0.004 0.000 0.991 13 V HN 0.937 nan 8.190 nan 0.000 0.437 14 S N 3.088 118.791 115.700 0.005 0.000 2.388 14 S HA 0.167 4.637 4.470 0.000 0.000 0.279 14 S C 0.309 174.911 174.600 0.003 0.000 0.987 14 S CA -0.629 57.575 58.200 0.006 0.000 0.993 14 S CB 1.114 64.320 63.200 0.010 0.000 1.207 14 S HN 0.693 nan 8.310 nan 0.000 0.425 15 D N 3.205 123.606 120.400 0.001 0.000 2.149 15 D HA -0.108 4.532 4.640 0.000 0.000 0.194 15 D C 1.677 177.978 176.300 0.002 0.000 1.001 15 D CA 2.069 56.069 54.000 0.000 0.000 0.849 15 D CB -0.104 40.696 40.800 0.000 0.000 0.939 15 D HN 0.652 nan 8.370 nan 0.000 0.449 16 T N 0.082 114.638 114.554 0.003 0.000 2.812 16 T HA -0.053 4.297 4.350 0.000 0.000 0.264 16 T C 2.183 176.885 174.700 0.005 0.000 1.042 16 T CA 0.468 62.570 62.100 0.003 0.000 1.140 16 T CB -0.052 68.818 68.868 0.003 0.000 0.870 16 T HN -0.042 nan 8.240 nan 0.000 0.445 17 V N 1.247 121.165 119.914 0.007 0.000 2.358 17 V HA -0.110 4.010 4.120 0.000 0.000 0.246 17 V C 2.655 178.755 176.094 0.009 0.000 1.047 17 V CA 1.907 64.212 62.300 0.009 0.000 1.035 17 V CB -0.582 31.249 31.823 0.013 0.000 0.658 17 V HN 0.510 nan 8.190 nan 0.000 0.452 18 S N 0.187 115.891 115.700 0.007 0.000 2.447 18 S HA -0.045 4.425 4.470 0.000 0.000 0.233 18 S C 1.814 176.416 174.600 0.004 0.000 1.006 18 S CA 1.244 59.447 58.200 0.006 0.000 0.957 18 S CB -0.154 63.046 63.200 0.001 0.000 0.773 18 S HN 0.582 nan 8.310 nan 0.000 0.507 19 A N -0.298 122.524 122.820 0.003 0.000 2.275 19 A HA 0.544 4.864 4.320 0.000 0.000 0.212 19 A C 1.629 179.216 177.584 0.004 0.000 1.201 19 A CA 0.689 52.727 52.037 0.002 0.000 0.843 19 A CB -0.886 18.115 19.000 0.001 0.000 0.873 19 A HN 1.382 nan 8.150 nan 0.000 0.492 20 G N -1.950 106.853 108.800 0.005 0.000 2.136 20 G HA2 -0.058 3.902 3.960 0.000 0.000 0.242 20 G HA3 -0.058 3.902 3.960 0.000 0.000 0.242 20 G C 0.903 175.806 174.900 0.005 0.000 0.989 20 G CA 0.595 45.698 45.100 0.006 0.000 0.682 20 G HN 1.420 nan 8.290 nan 0.000 0.522 21 A N -0.695 122.127 122.820 0.004 0.000 2.238 21 A HA 0.702 5.022 4.320 0.000 0.000 0.210 21 A C 1.415 179.000 177.584 0.003 0.000 1.179 21 A CA 1.462 53.501 52.037 0.003 0.000 0.827 21 A CB 0.199 19.200 19.000 0.002 0.000 0.856 21 A HN 2.090 nan 8.150 nan 0.000 0.488 22 G N -0.988 107.815 108.800 0.004 0.000 2.559 22 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 22 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 22 G C -3.349 171.555 174.900 0.006 0.000 1.424 22 G CA -0.540 44.563 45.100 0.004 0.000 0.786 22 G HN 0.020 nan 8.290 nan 0.000 0.485 23 P HA 0.481 nan 4.420 nan 0.000 0.304 23 P C -1.529 175.777 177.300 0.010 0.000 1.310 23 P CA -0.355 62.749 63.100 0.008 0.000 0.796 23 P CB 2.199 33.903 31.700 0.007 0.000 1.297 24 D N -0.349 120.059 120.400 0.012 0.000 2.414 24 D HA 0.206 4.846 4.640 0.000 0.000 0.232 24 D C 0.635 176.943 176.300 0.013 0.000 1.070 24 D CA -0.369 53.640 54.000 0.015 0.000 0.839 24 D CB 0.793 41.605 40.800 0.021 0.000 1.079 24 D HN 0.173 nan 8.370 nan 0.000 0.521 25 R N 1.491 121.998 120.500 0.011 0.000 2.290 25 R HA 0.061 4.401 4.340 0.000 0.000 0.197 25 R C 1.654 177.961 176.300 0.011 0.000 0.913 25 R CA 0.340 56.446 56.100 0.009 0.000 1.040 25 R CB 0.391 30.695 30.300 0.006 0.000 0.992 25 R HN 0.371 nan 8.270 nan 0.000 0.500 26 S N -0.311 115.398 115.700 0.015 0.000 2.468 26 S HA 0.058 4.528 4.470 0.000 0.000 0.226 26 S C 2.168 176.780 174.600 0.021 0.000 1.051 26 S CA 0.413 58.623 58.200 0.017 0.000 0.943 26 S CB -0.255 62.956 63.200 0.018 0.000 0.810 26 S HN 0.303 nan 8.310 nan 0.000 0.509 27 G N 3.758 112.573 108.800 0.026 0.000 2.599 27 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 27 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 27 G C -0.210 174.704 174.900 0.023 0.000 1.193 27 G CA 1.491 46.610 45.100 0.031 0.000 0.778 27 G HN 0.604 nan 8.290 nan 0.000 0.589 28 P HA -0.019 nan 4.420 nan 0.000 0.225 28 P C 1.429 178.735 177.300 0.011 0.000 1.156 28 P CA 0.691 63.798 63.100 0.013 0.000 0.787 28 P CB 0.087 31.794 31.700 0.011 0.000 0.802 29 R N 0.412 120.919 120.500 0.012 0.000 2.073 29 R HA 0.104 4.444 4.340 0.000 0.000 0.229 29 R C 2.445 178.752 176.300 0.012 0.000 1.120 29 R CA 1.368 57.475 56.100 0.011 0.000 0.967 29 R CB -1.952 28.354 30.300 0.010 0.000 0.862 29 R HN 0.153 nan 8.270 nan 0.000 0.436 30 A N 1.075 123.905 122.820 0.016 0.000 1.933 30 A HA -0.104 4.216 4.320 0.000 0.000 0.218 30 A C 2.490 180.082 177.584 0.013 0.000 1.175 30 A CA 1.529 53.576 52.037 0.017 0.000 0.628 30 A CB -0.653 18.361 19.000 0.023 0.000 0.814 30 A HN 0.077 nan 8.150 nan 0.000 0.444 31 V N 0.519 120.440 119.914 0.012 0.000 2.287 31 V HA -0.262 3.858 4.120 0.000 0.000 0.248 31 V C 3.023 179.121 176.094 0.006 0.000 1.053 31 V CA 2.580 64.884 62.300 0.006 0.000 1.027 31 V CB -0.714 31.112 31.823 0.004 0.000 0.646 31 V HN 0.829 nan 8.190 nan 0.000 0.447 32 S N -1.076 114.628 115.700 0.007 0.000 2.446 32 S HA -0.078 4.392 4.470 0.000 0.000 0.225 32 S C 1.906 176.511 174.600 0.008 0.000 1.016 32 S CA 1.257 59.461 58.200 0.006 0.000 0.943 32 S CB 0.091 63.295 63.200 0.006 0.000 0.786 32 S HN 0.274 nan 8.310 nan 0.000 0.508 33 V N 1.750 121.670 119.914 0.009 0.000 2.295 33 V HA -0.139 3.981 4.120 0.000 0.000 0.246 33 V C 2.672 178.773 176.094 0.012 0.000 1.049 33 V CA 1.816 64.123 62.300 0.011 0.000 1.024 33 V CB -0.814 31.016 31.823 0.012 0.000 0.648 33 V HN 0.468 nan 8.190 nan 0.000 0.447 34 V N 0.234 120.155 119.914 0.011 0.000 2.255 34 V HA -0.330 3.790 4.120 0.000 0.000 0.247 34 V C 2.270 178.372 176.094 0.014 0.000 1.051 34 V CA 2.550 64.858 62.300 0.012 0.000 1.018 34 V CB -0.768 31.061 31.823 0.009 0.000 0.641 34 V HN 0.560 nan 8.190 nan 0.000 0.445 35 D N -0.117 120.290 120.400 0.010 0.000 2.104 35 D HA -0.167 4.473 4.640 0.000 0.000 0.194 35 D C 2.321 178.628 176.300 0.012 0.000 0.994 35 D CA 1.783 55.789 54.000 0.010 0.000 0.830 35 D CB -0.381 40.422 40.800 0.005 0.000 0.959 35 D HN 0.462 nan 8.370 nan 0.000 0.452 36 S N -0.988 114.718 115.700 0.011 0.000 2.537 36 S HA -0.058 4.412 4.470 0.000 0.000 0.240 36 S C 1.433 176.042 174.600 0.014 0.000 0.981 36 S CA 0.964 59.171 58.200 0.011 0.000 0.948 36 S CB -0.062 63.144 63.200 0.009 0.000 0.759 36 S HN 0.011 nan 8.310 nan 0.000 0.531 37 S N 0.041 115.751 115.700 0.018 0.000 2.629 37 S HA 0.256 4.726 4.470 0.000 0.000 0.236 37 S C 1.412 176.030 174.600 0.030 0.000 1.010 37 S CA 0.251 58.464 58.200 0.021 0.000 0.981 37 S CB 0.156 63.367 63.200 0.020 0.000 0.919 37 S HN 0.563 nan 8.310 nan 0.000 0.514 38 S N 2.482 118.200 115.700 0.031 0.000 2.372 38 S HA -0.257 4.213 4.470 0.000 0.000 0.227 38 S C 1.809 176.439 174.600 0.049 0.000 1.044 38 S CA 1.963 60.189 58.200 0.043 0.000 1.050 38 S CB -0.214 63.005 63.200 0.030 0.000 0.901 38 S HN 0.687 nan 8.310 nan 0.000 0.447 39 E N 0.221 120.442 120.200 0.035 0.000 2.007 39 E HA -0.162 4.188 4.350 0.000 0.000 0.194 39 E C 2.176 178.802 176.600 0.043 0.000 0.999 39 E CA 1.283 57.703 56.400 0.033 0.000 0.811 39 E CB -0.185 29.528 29.700 0.022 0.000 0.762 39 E HN 0.436 nan 8.360 nan 0.000 0.450 40 K N 0.015 120.437 120.400 0.036 0.000 2.281 40 K HA -0.096 4.224 4.320 0.000 0.000 0.203 40 K C 1.901 178.529 176.600 0.048 0.000 1.046 40 K CA 0.647 56.956 56.287 0.036 0.000 0.938 40 K CB -0.024 32.492 32.500 0.026 0.000 0.737 40 K HN 0.263 nan 8.250 nan 0.000 0.458 41 L N -0.528 120.730 121.223 0.059 0.000 2.591 41 L HA 0.044 4.384 4.340 0.000 0.000 0.228 41 L C 0.905 177.864 176.870 0.147 0.000 1.133 41 L CA 0.363 55.246 54.840 0.072 0.000 0.880 41 L CB 0.212 42.312 42.059 0.068 0.000 1.033 41 L HN 0.448 nan 8.230 nan 0.000 0.450 42 G N -0.273 108.617 108.800 0.151 0.000 2.131 42 G HA2 -0.140 3.820 3.960 0.000 0.000 0.223 42 G HA3 -0.140 3.820 3.960 0.000 0.000 0.223 42 G C 0.575 175.574 174.900 0.164 0.000 0.990 42 G CA -0.091 45.134 45.100 0.208 0.000 0.671 42 G HN 0.744 nan 8.290 nan 0.000 0.521 43 G N -1.349 107.524 108.800 0.122 0.000 3.313 43 G HA2 0.512 4.472 3.960 0.000 0.000 0.563 43 G HA3 0.512 4.472 3.960 0.000 0.000 0.563 43 G C 0.049 175.011 174.900 0.104 0.000 1.037 43 G CA 0.847 45.982 45.100 0.058 0.000 0.848 43 G HN 2.445 nan 8.290 nan 0.000 0.416 44 A N 2.180 125.062 122.820 0.103 0.000 2.587 44 A HA 1.012 5.332 4.320 0.000 0.000 0.293 44 A C -0.305 177.313 177.584 0.057 0.000 1.087 44 A CA 0.006 52.119 52.037 0.127 0.000 0.692 44 A CB 2.212 21.317 19.000 0.175 0.000 1.291 44 A HN 1.506 nan 8.150 nan 0.000 0.407 45 K N 0.513 120.938 120.400 0.040 0.000 2.551 45 K HA 0.610 4.930 4.320 0.000 0.000 0.269 45 K C -1.884 174.710 176.600 -0.010 0.000 0.949 45 K CA -0.580 55.713 56.287 0.009 0.000 0.849 45 K CB 2.229 34.726 32.500 -0.004 0.000 1.411 45 K HN 0.515 nan 8.250 nan 0.000 0.432 46 V N 4.135 124.035 119.914 -0.023 0.000 2.385 46 V HA 0.119 4.239 4.120 0.000 0.000 0.269 46 V C 0.916 176.970 176.094 -0.067 0.000 1.043 46 V CA -0.288 61.982 62.300 -0.049 0.000 0.906 46 V CB 1.000 32.799 31.823 -0.040 0.000 0.995 46 V HN 0.688 nan 8.190 nan 0.000 0.467 47 V N 1.905 121.755 119.914 -0.107 0.000 3.661 47 V HA 0.792 4.912 4.120 0.000 0.000 0.271 47 V C 0.536 176.539 176.094 -0.152 0.000 1.315 47 V CA 0.660 62.892 62.300 -0.114 0.000 1.072 47 V CB 0.173 31.926 31.823 -0.116 0.000 0.830 47 V HN 0.896 nan 8.190 nan 0.000 0.443 48 A N 0.412 123.102 122.820 -0.217 0.000 2.604 48 A HA 0.828 5.148 4.320 0.000 0.000 0.295 48 A C -0.323 177.127 177.584 -0.223 0.000 1.067 48 A CA 0.209 52.101 52.037 -0.243 0.000 0.683 48 A CB 1.491 20.238 19.000 -0.422 0.000 1.281 48 A HN 0.927 nan 8.150 nan 0.000 0.407 49 T N -1.585 112.933 114.554 -0.060 0.000 2.843 49 T HA 0.995 5.345 4.350 0.000 0.000 0.302 49 T C -0.420 174.417 174.700 0.229 0.000 1.232 49 T CA -0.038 62.106 62.100 0.074 0.000 1.009 49 T CB 1.553 70.456 68.868 0.059 0.000 1.254 49 T HN 2.513 nan 8.240 nan 0.000 0.504 50 A N 0.616 123.633 122.820 0.329 0.000 2.602 50 A HA 0.845 5.165 4.320 0.000 0.000 0.290 50 A C -1.535 176.134 177.584 0.141 0.000 1.114 50 A CA -0.811 51.374 52.037 0.247 0.000 0.683 50 A CB 1.569 20.754 19.000 0.307 0.000 1.281 50 A HN 1.136 nan 8.150 nan 0.000 0.416 51 V N 0.333 120.294 119.914 0.078 0.000 2.735 51 V HA 0.752 4.872 4.120 0.000 0.000 0.310 51 V C -0.475 175.623 176.094 0.006 0.000 1.061 51 V CA -0.232 62.092 62.300 0.040 0.000 0.913 51 V CB 1.670 33.515 31.823 0.036 0.000 1.005 51 V HN 1.554 nan 8.190 nan 0.000 0.428 52 V N 2.460 122.368 119.914 -0.010 0.000 3.114 52 V HA 0.802 4.922 4.120 0.000 0.000 0.308 52 V C -2.875 173.208 176.094 -0.019 0.000 1.168 52 V CA -2.305 59.977 62.300 -0.029 0.000 1.015 52 V CB 2.233 34.019 31.823 -0.063 0.000 1.050 52 V HN 0.652 nan 8.190 nan 0.000 0.433 53 P HA 0.271 nan 4.420 nan 0.000 0.289 53 P C -0.795 176.495 177.300 -0.017 0.000 1.299 53 P CA -0.179 62.913 63.100 -0.014 0.000 0.766 53 P CB 0.414 32.106 31.700 -0.014 0.000 1.226 54 D N 1.001 121.394 120.400 -0.012 0.000 2.551 54 D HA 0.145 4.785 4.640 0.000 0.000 0.223 54 D C -0.165 176.126 176.300 -0.015 0.000 1.144 54 D CA 0.734 54.727 54.000 -0.011 0.000 1.025 54 D CB -0.173 40.624 40.800 -0.005 0.000 1.085 54 D HN 0.339 nan 8.370 nan 0.000 0.506 55 E N 0.175 120.361 120.200 -0.022 0.000 2.311 55 E HA 0.061 4.411 4.350 0.000 0.000 0.281 55 E C 1.286 177.867 176.600 -0.032 0.000 0.905 55 E CA -0.472 55.913 56.400 -0.024 0.000 0.778 55 E CB 2.234 31.919 29.700 -0.025 0.000 1.240 55 E HN 0.003 nan 8.360 nan 0.000 0.410 56 V N 0.427 120.323 119.914 -0.030 0.000 2.332 56 V HA -0.253 3.867 4.120 0.000 0.000 0.248 56 V C 1.667 177.736 176.094 -0.042 0.000 1.055 56 V CA 1.399 63.679 62.300 -0.034 0.000 1.038 56 V CB -0.350 31.456 31.823 -0.029 0.000 0.651 56 V HN 0.565 nan 8.190 nan 0.000 0.450 57 E N 0.627 120.804 120.200 -0.038 0.000 2.058 57 E HA -0.187 4.163 4.350 0.000 0.000 0.194 57 E C 2.426 178.991 176.600 -0.057 0.000 0.997 57 E CA 1.464 57.838 56.400 -0.043 0.000 0.801 57 E CB -0.493 29.186 29.700 -0.035 0.000 0.746 57 E HN 0.530 nan 8.360 nan 0.000 0.450 58 R N 0.380 120.846 120.500 -0.057 0.000 2.096 58 R HA -0.015 4.325 4.340 0.000 0.000 0.235 58 R C 2.495 178.735 176.300 -0.101 0.000 1.127 58 R CA 0.695 56.752 56.100 -0.072 0.000 0.968 58 R CB -0.660 29.605 30.300 -0.059 0.000 0.861 58 R HN 0.318 nan 8.270 nan 0.000 0.440 59 I N 0.552 121.068 120.570 -0.089 0.000 2.333 59 I HA -0.195 3.975 4.170 0.000 0.000 0.246 59 I C 2.225 178.269 176.117 -0.120 0.000 1.106 59 I CA 0.948 62.182 61.300 -0.109 0.000 1.411 59 I CB -0.293 37.663 38.000 -0.074 0.000 1.082 59 I HN 0.067 nan 8.210 nan 0.000 0.420 60 K N 1.034 121.381 120.400 -0.088 0.000 2.020 60 K HA -0.221 4.099 4.320 0.000 0.000 0.212 60 K C 1.751 178.287 176.600 -0.107 0.000 1.050 60 K CA 1.972 58.211 56.287 -0.080 0.000 0.929 60 K CB -0.326 32.141 32.500 -0.056 0.000 0.714 60 K HN 0.285 nan 8.250 nan 0.000 0.443 61 D N 0.874 121.206 120.400 -0.113 0.000 2.104 61 D HA -0.168 4.472 4.640 0.000 0.000 0.194 61 D C 1.915 178.098 176.300 -0.195 0.000 0.994 61 D CA 1.050 54.976 54.000 -0.122 0.000 0.830 61 D CB -0.214 40.520 40.800 -0.110 0.000 0.959 61 D HN 0.097 nan 8.370 nan 0.000 0.452 62 I N 0.882 121.272 120.570 -0.301 0.000 2.226 62 I HA -0.177 3.993 4.170 0.000 0.000 0.245 62 I C 2.591 178.398 176.117 -0.517 0.000 1.100 62 I CA 0.651 61.602 61.300 -0.582 0.000 1.374 62 I CB -1.183 36.303 38.000 -0.856 0.000 1.057 62 I HN 0.064 nan 8.210 nan 0.000 0.413 63 L N -0.123 120.924 121.223 -0.292 0.000 2.079 63 L HA -0.254 4.086 4.340 0.000 0.000 0.210 63 L C 2.632 179.470 176.870 -0.053 0.000 1.081 63 L CA 1.401 56.163 54.840 -0.131 0.000 0.752 63 L CB -0.585 41.433 42.059 -0.068 0.000 0.896 63 L HN 0.308 nan 8.230 nan 0.000 0.433 64 Q N -0.171 119.585 119.800 -0.073 0.000 2.046 64 Q HA -0.231 4.109 4.340 0.000 0.000 0.200 64 Q C 2.274 178.275 176.000 0.002 0.000 0.975 64 Q CA 1.561 57.349 55.803 -0.025 0.000 0.836 64 Q CB -0.013 28.705 28.738 -0.034 0.000 0.896 64 Q HN 0.325 nan 8.270 nan 0.000 0.428 65 K N -0.340 120.037 120.400 -0.039 0.000 2.057 65 K HA -0.166 4.154 4.320 0.000 0.000 0.206 65 K C 1.502 178.209 176.600 0.178 0.000 1.050 65 K CA 1.243 57.545 56.287 0.025 0.000 0.935 65 K CB 0.012 32.491 32.500 -0.035 0.000 0.715 65 K HN 0.227 nan 8.250 nan 0.000 0.439 66 W N 0.919 122.223 121.300 0.006 0.000 2.584 66 W HA 0.094 4.754 4.660 -0.000 0.000 0.264 66 W C 2.117 178.642 176.519 0.009 0.000 1.264 66 W CA 0.237 57.587 57.345 0.008 0.000 1.306 66 W CB -0.489 28.976 29.460 0.009 0.000 1.110 66 W HN 0.117 nan 8.180 nan 0.000 0.606 67 S N -0.136 115.700 115.700 0.226 0.000 2.387 67 S HA -0.095 4.375 4.470 0.000 0.000 0.221 67 S C 1.208 175.864 174.600 0.093 0.000 1.041 67 S CA 1.232 59.513 58.200 0.134 0.000 0.959 67 S CB -0.133 63.122 63.200 0.092 0.000 0.843 67 S HN 0.104 nan 8.310 nan 0.000 0.488 68 D N 0.551 120.999 120.400 0.079 0.000 2.305 68 D HA 0.113 4.753 4.640 0.000 0.000 0.206 68 D C 1.593 177.927 176.300 0.057 0.000 0.974 68 D CA 0.502 54.535 54.000 0.055 0.000 0.871 68 D CB 0.187 41.010 40.800 0.038 0.000 0.947 68 D HN 0.251 nan 8.370 nan 0.000 0.516 69 V N 0.627 120.587 119.914 0.077 0.000 2.854 69 V HA -0.011 4.109 4.120 0.000 0.000 0.236 69 V C 1.443 177.582 176.094 0.075 0.000 1.157 69 V CA 0.604 62.947 62.300 0.070 0.000 1.187 69 V CB 0.176 32.045 31.823 0.077 0.000 0.949 69 V HN -0.075 nan 8.190 nan 0.000 0.488 70 D N -0.194 120.271 120.400 0.109 0.000 2.347 70 D HA 0.071 4.711 4.640 0.000 0.000 0.215 70 D C 0.701 177.027 176.300 0.043 0.000 0.976 70 D CA 0.302 54.345 54.000 0.072 0.000 0.884 70 D CB 0.202 41.049 40.800 0.078 0.000 0.915 70 D HN 0.569 nan 8.370 nan 0.000 0.526 74 L N 1.851 123.078 121.223 0.007 0.000 2.516 74 L HA 0.526 4.866 4.340 0.000 0.000 0.267 74 L C -2.014 174.870 176.870 0.022 0.000 0.957 74 L CA -0.433 54.407 54.840 -0.001 0.000 0.860 74 L CB 1.805 43.847 42.059 -0.028 0.000 1.265 74 L HN -0.080 nan 8.230 nan 0.000 0.403 75 I N 6.043 126.652 120.570 0.064 0.000 2.382 75 I HA 0.413 4.583 4.170 0.000 0.000 0.286 75 I C -0.816 175.366 176.117 0.108 0.000 1.002 75 I CA -0.499 60.876 61.300 0.125 0.000 1.135 75 I CB 1.637 39.772 38.000 0.225 0.000 1.288 75 I HN 0.469 nan 8.210 nan 0.000 0.448 76 L N 6.315 127.598 121.223 0.100 0.000 2.282 76 L HA 0.482 4.822 4.340 0.000 0.000 0.288 76 L C 0.498 177.432 176.870 0.107 0.000 1.033 76 L CA -0.496 54.393 54.840 0.082 0.000 0.807 76 L CB 1.617 43.709 42.059 0.055 0.000 1.209 76 L HN 0.596 nan 8.230 nan 0.000 0.423 77 T N 1.221 115.825 114.554 0.085 0.000 2.927 77 T HA 0.782 5.132 4.350 0.000 0.000 0.281 77 T C -0.417 174.317 174.700 0.056 0.000 0.998 77 T CA -0.816 61.331 62.100 0.077 0.000 1.019 77 T CB 1.562 70.460 68.868 0.050 0.000 1.061 77 T HN 0.365 nan 8.240 nan 0.000 0.518 78 L N 1.109 122.363 121.223 0.050 0.000 2.438 78 L HA 0.692 5.032 4.340 0.000 0.000 0.270 78 L C 0.587 177.476 176.870 0.031 0.000 0.972 78 L CA -0.651 54.213 54.840 0.040 0.000 0.831 78 L CB 1.481 43.565 42.059 0.041 0.000 1.273 78 L HN 1.335 nan 8.230 nan 0.000 0.405 79 G N 1.079 109.896 108.800 0.028 0.000 2.746 79 G HA2 0.283 4.243 3.960 0.000 0.000 0.685 79 G HA3 0.283 4.243 3.960 0.000 0.000 0.685 79 G C 0.451 175.365 174.900 0.023 0.000 1.350 79 G CA -0.196 44.918 45.100 0.024 0.000 0.837 79 G HN 1.545 nan 8.290 nan 0.000 0.564 80 G N -1.728 107.086 108.800 0.024 0.000 2.176 80 G HA2 0.094 4.054 3.960 0.000 0.000 0.252 80 G HA3 0.094 4.054 3.960 0.000 0.000 0.252 80 G C 1.084 176.002 174.900 0.029 0.000 1.024 80 G CA 1.717 46.830 45.100 0.022 0.000 0.755 80 G HN 2.600 nan 8.290 nan 0.000 0.507 81 T N -2.666 111.914 114.554 0.043 0.000 3.092 81 T HA 0.564 4.914 4.350 0.000 0.000 0.258 81 T C 1.463 176.222 174.700 0.099 0.000 1.031 81 T CA 0.986 63.119 62.100 0.054 0.000 0.925 81 T CB 1.146 70.045 68.868 0.053 0.000 1.036 81 T HN 1.159 nan 8.240 nan 0.000 0.544 82 G N 0.498 109.371 108.800 0.121 0.000 2.574 82 G HA2 0.498 4.458 3.960 0.000 0.000 0.248 82 G HA3 0.498 4.458 3.960 0.000 0.000 0.248 82 G C -0.159 174.938 174.900 0.329 0.000 1.422 82 G CA -0.717 44.521 45.100 0.229 0.000 1.051 82 G HN 0.145 nan 8.290 nan 0.000 0.560 83 F N 0.061 120.020 119.950 0.014 0.000 2.714 83 F HA 0.246 4.773 4.527 0.000 0.000 0.294 83 F C 2.030 177.835 175.800 0.008 0.000 1.120 83 F CA -0.280 57.727 58.000 0.012 0.000 1.398 83 F CB -0.483 38.528 39.000 0.018 0.000 1.120 83 F HN 0.065 nan 8.300 nan 0.000 0.589 84 T N 3.595 118.259 114.554 0.182 0.000 2.939 84 T HA -0.055 4.295 4.350 0.000 0.000 0.312 84 T C -1.299 173.434 174.700 0.055 0.000 1.064 84 T CA -0.503 61.654 62.100 0.094 0.000 1.136 84 T CB 0.683 69.592 68.868 0.070 0.000 1.035 84 T HN -0.042 nan 8.240 nan 0.000 0.538 85 P HA -0.026 nan 4.420 nan 0.000 0.220 85 P C 1.477 178.781 177.300 0.006 0.000 1.148 85 P CA 0.746 63.853 63.100 0.013 0.000 0.803 85 P CB 0.223 31.930 31.700 0.011 0.000 0.782 86 R N -0.402 120.105 120.500 0.012 0.000 2.193 86 R HA 0.027 4.367 4.340 0.000 0.000 0.213 86 R C 0.044 176.347 176.300 0.006 0.000 1.055 86 R CA 0.584 56.687 56.100 0.006 0.000 0.995 86 R CB -0.867 29.437 30.300 0.007 0.000 0.893 86 R HN 0.278 nan 8.270 nan 0.000 0.459 87 D N 1.550 121.958 120.400 0.015 0.000 2.389 87 D HA -0.010 4.630 4.640 0.000 0.000 0.263 87 D C 0.911 177.210 176.300 -0.001 0.000 1.255 87 D CA 0.388 54.398 54.000 0.015 0.000 0.914 87 D CB 1.011 41.832 40.800 0.036 0.000 1.116 87 D HN 0.002 nan 8.370 nan 0.000 0.502 88 V N 0.250 120.160 119.914 -0.006 0.000 3.111 88 V HA 0.117 4.237 4.120 0.000 0.000 0.343 88 V C 1.341 177.426 176.094 -0.015 0.000 1.417 88 V CA -0.388 61.903 62.300 -0.015 0.000 1.142 88 V CB 0.517 32.329 31.823 -0.018 0.000 1.114 88 V HN 0.240 nan 8.190 nan 0.000 0.520 89 T N 2.257 116.806 114.554 -0.008 0.000 2.737 89 T HA 0.025 4.375 4.350 0.000 0.000 0.265 89 T C -0.329 174.366 174.700 -0.008 0.000 1.038 89 T CA 2.615 64.710 62.100 -0.008 0.000 1.144 89 T CB -0.703 68.166 68.868 0.002 0.000 0.866 89 T HN 0.526 nan 8.240 nan 0.000 0.434 90 P HA -0.008 nan 4.420 nan 0.000 0.216 90 P C 1.227 178.518 177.300 -0.014 0.000 1.153 90 P CA 1.032 64.128 63.100 -0.007 0.000 0.848 90 P CB -0.007 31.688 31.700 -0.008 0.000 0.787 91 E N -0.148 120.039 120.200 -0.021 0.000 2.118 91 E HA -0.150 4.200 4.350 0.000 0.000 0.195 91 E C 2.116 178.703 176.600 -0.021 0.000 0.992 91 E CA 1.661 58.047 56.400 -0.023 0.000 0.804 91 E CB -1.263 28.420 29.700 -0.028 0.000 0.741 91 E HN 0.169 nan 8.360 nan 0.000 0.458 92 A N 0.091 122.898 122.820 -0.022 0.000 1.897 92 A HA -0.134 4.186 4.320 0.000 0.000 0.215 92 A C 2.352 179.923 177.584 -0.022 0.000 1.181 92 A CA 1.807 53.829 52.037 -0.026 0.000 0.620 92 A CB -0.913 18.067 19.000 -0.033 0.000 0.821 92 A HN 0.260 nan 8.150 nan 0.000 0.443 93 T N 0.235 114.779 114.554 -0.016 0.000 2.720 93 T HA -0.174 4.176 4.350 0.000 0.000 0.268 93 T C 1.900 176.596 174.700 -0.007 0.000 1.037 93 T CA 1.905 64.000 62.100 -0.009 0.000 1.144 93 T CB -0.237 68.630 68.868 -0.001 0.000 0.864 93 T HN 0.530 nan 8.240 nan 0.000 0.444 94 K N 0.749 121.145 120.400 -0.008 0.000 2.152 94 K HA -0.038 4.282 4.320 0.000 0.000 0.206 94 K C 2.172 178.767 176.600 -0.008 0.000 1.048 94 K CA 1.032 57.315 56.287 -0.007 0.000 0.933 94 K CB -0.040 32.455 32.500 -0.009 0.000 0.721 94 K HN 0.240 nan 8.250 nan 0.000 0.447 95 K N 0.330 120.723 120.400 -0.012 0.000 2.504 95 K HA -0.059 4.261 4.320 0.000 0.000 0.195 95 K C 1.555 178.149 176.600 -0.011 0.000 1.036 95 K CA 0.879 57.159 56.287 -0.012 0.000 0.984 95 K CB 0.395 32.885 32.500 -0.017 0.000 0.788 95 K HN 0.132 nan 8.250 nan 0.000 0.488 96 V N -1.737 118.171 119.914 -0.010 0.000 3.604 96 V HA 0.223 4.343 4.120 0.000 0.000 0.277 96 V C 0.669 176.763 176.094 0.000 0.000 1.399 96 V CA -0.524 61.771 62.300 -0.007 0.000 1.034 96 V CB -0.427 31.390 31.823 -0.011 0.000 0.824 96 V HN 0.129 nan 8.190 nan 0.000 0.439 97 I N -0.954 119.617 120.570 0.001 0.000 2.886 97 I HA 0.520 4.690 4.170 0.000 0.000 0.299 97 I C 0.844 176.963 176.117 0.003 0.000 1.044 97 I CA -0.121 61.182 61.300 0.005 0.000 1.310 97 I CB 1.369 39.373 38.000 0.007 0.000 1.441 97 I HN 0.017 nan 8.210 nan 0.000 0.578 98 E N 1.504 121.707 120.200 0.004 0.000 2.421 98 E HA 0.268 4.618 4.350 0.000 0.000 0.209 98 E C -0.499 176.102 176.600 0.001 0.000 0.871 98 E CA -0.085 56.316 56.400 0.003 0.000 1.064 98 E CB 0.722 30.424 29.700 0.003 0.000 1.075 98 E HN 0.561 nan 8.360 nan 0.000 0.513 99 R N 1.363 121.864 120.500 0.002 0.000 2.510 99 R HA 0.291 4.631 4.340 0.000 0.000 0.294 99 R C -1.003 175.297 176.300 0.001 0.000 1.056 99 R CA -0.331 55.769 56.100 -0.000 0.000 0.918 99 R CB 2.081 32.379 30.300 -0.003 0.000 1.187 99 R HN -0.004 nan 8.270 nan 0.000 0.437 100 E N 1.116 121.318 120.200 0.003 0.000 2.374 100 E HA 0.124 4.474 4.350 0.000 0.000 0.260 100 E C 0.050 176.654 176.600 0.006 0.000 1.101 100 E CA -0.062 56.342 56.400 0.007 0.000 0.907 100 E CB 0.942 30.648 29.700 0.010 0.000 1.014 100 E HN 0.533 nan 8.360 nan 0.000 0.427 101 T N -1.244 113.317 114.554 0.012 0.000 3.410 101 T HA 0.240 4.590 4.350 0.000 0.000 0.328 101 T C -2.313 172.405 174.700 0.031 0.000 1.567 101 T CA -1.686 60.421 62.100 0.013 0.000 1.626 101 T CB 0.707 69.579 68.868 0.007 0.000 0.939 101 T HN 0.142 nan 8.240 nan 0.000 0.656 102 P HA 0.023 nan 4.420 nan 0.000 0.222 102 P C 1.874 179.238 177.300 0.107 0.000 1.147 102 P CA 0.842 63.983 63.100 0.069 0.000 0.790 102 P CB -0.273 31.465 31.700 0.062 0.000 0.780 103 G N 0.339 109.178 108.800 0.064 0.000 2.422 103 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 103 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 103 G C 1.543 176.525 174.900 0.137 0.000 1.146 103 G CA 0.404 45.546 45.100 0.070 0.000 0.769 103 G HN 0.243 nan 8.290 nan 0.000 0.547 104 L N -0.024 121.252 121.223 0.089 0.000 2.056 104 L HA 0.034 4.374 4.340 0.000 0.000 0.207 104 L C 2.837 179.768 176.870 0.101 0.000 1.078 104 L CA 0.495 55.384 54.840 0.082 0.000 0.749 104 L CB -0.432 41.654 42.059 0.045 0.000 0.901 104 L HN 0.174 nan 8.230 nan 0.000 0.433 105 L N -1.240 120.044 121.223 0.101 0.000 2.141 105 L HA -0.217 4.123 4.340 0.000 0.000 0.209 105 L C 2.564 179.486 176.870 0.087 0.000 1.094 105 L CA 1.193 56.080 54.840 0.078 0.000 0.763 105 L CB -0.579 41.521 42.059 0.068 0.000 0.908 105 L HN 0.182 nan 8.230 nan 0.000 0.437 106 F N 0.537 120.493 119.950 0.010 0.000 2.102 106 F HA -0.106 4.421 4.527 0.000 0.000 0.298 106 F C 1.508 177.314 175.800 0.011 0.000 1.105 106 F CA 0.740 58.746 58.000 0.010 0.000 1.239 106 F CB 0.077 39.082 39.000 0.008 0.000 0.991 106 F HN -0.298 nan 8.300 nan 0.000 0.474 111 E N 1.099 121.274 120.200 -0.042 0.000 2.085 111 E HA -0.155 4.195 4.350 0.000 0.000 0.194 111 E C 1.854 178.445 176.600 -0.014 0.000 0.994 111 E CA 2.016 58.409 56.400 -0.013 0.000 0.801 111 E CB -0.178 29.525 29.700 0.005 0.000 0.743 111 E HN 0.504 nan 8.360 nan 0.000 0.453 112 S N 0.682 116.370 115.700 -0.021 0.000 2.406 112 S HA -0.018 4.452 4.470 0.000 0.000 0.228 112 S C 2.213 176.805 174.600 -0.013 0.000 1.020 112 S CA 0.352 58.547 58.200 -0.008 0.000 0.965 112 S CB -0.542 62.658 63.200 -0.000 0.000 0.798 112 S HN 0.154 nan 8.310 nan 0.000 0.488 113 L N 0.900 122.102 121.223 -0.036 0.000 2.187 113 L HA -0.074 4.266 4.340 0.000 0.000 0.213 113 L C 2.420 179.273 176.870 -0.029 0.000 1.100 113 L CA 1.316 56.131 54.840 -0.042 0.000 0.765 113 L CB -0.408 41.610 42.059 -0.068 0.000 0.904 113 L HN 0.352 nan 8.230 nan 0.000 0.437 114 K N -0.424 119.964 120.400 -0.020 0.000 2.486 114 K HA -0.002 4.318 4.320 0.000 0.000 0.194 114 K C 1.747 178.347 176.600 -0.001 0.000 1.033 114 K CA 0.675 56.956 56.287 -0.011 0.000 1.004 114 K CB 0.216 32.713 32.500 -0.005 0.000 0.798 114 K HN 0.346 nan 8.250 nan 0.000 0.495 115 I N -0.868 119.706 120.570 0.005 0.000 3.172 115 I HA -0.032 4.138 4.170 0.000 0.000 0.278 115 I C 0.789 176.926 176.117 0.033 0.000 1.174 115 I CA 0.406 61.717 61.300 0.018 0.000 1.445 115 I CB 0.953 38.965 38.000 0.021 0.000 1.175 115 I HN -0.034 nan 8.210 nan 0.000 0.447 116 T N -0.888 113.688 114.554 0.036 0.000 2.977 116 T HA 0.248 4.598 4.350 0.000 0.000 0.345 116 T C -2.438 172.264 174.700 0.003 0.000 1.562 116 T CA -1.084 61.053 62.100 0.062 0.000 1.090 116 T CB 1.695 70.672 68.868 0.181 0.000 1.383 116 T HN -0.288 nan 8.240 nan 0.000 0.484 117 P HA 0.131 nan 4.420 nan 0.000 0.222 117 P C 1.150 178.283 177.300 -0.278 0.000 1.147 117 P CA 0.783 63.736 63.100 -0.245 0.000 0.790 117 P CB -0.160 31.286 31.700 -0.423 0.000 0.780 118 F N -0.057 119.857 119.950 -0.059 0.000 2.641 118 F HA 0.060 4.587 4.527 0.000 0.000 0.298 118 F C 1.813 177.570 175.800 -0.072 0.000 1.146 118 F CA -0.064 57.889 58.000 -0.078 0.000 1.464 118 F CB -1.018 37.940 39.000 -0.071 0.000 1.101 118 F HN -0.108 nan 8.300 nan 0.000 0.585 122 S N 1.361 117.140 115.700 0.132 0.000 2.549 122 S HA 0.335 4.805 4.470 0.000 0.000 0.279 122 S C 0.765 175.451 174.600 0.144 0.000 1.321 122 S CA -0.129 58.147 58.200 0.126 0.000 1.054 122 S CB 0.753 63.993 63.200 0.067 0.000 0.899 122 S HN 0.341 nan 8.310 nan 0.000 0.497 123 R N 2.910 123.480 120.500 0.116 0.000 2.696 123 R HA 0.227 4.567 4.340 0.000 0.000 0.355 123 R C -0.013 176.308 176.300 0.035 0.000 1.138 123 R CA -0.302 55.833 56.100 0.059 0.000 1.059 123 R CB 0.342 30.645 30.300 0.004 0.000 1.380 123 R HN 0.475 nan 8.270 nan 0.000 0.578 124 S N 1.429 117.154 115.700 0.041 0.000 2.558 124 S HA 0.238 4.708 4.470 0.000 0.000 0.288 124 S C 0.360 174.974 174.600 0.023 0.000 1.318 124 S CA -0.103 58.115 58.200 0.030 0.000 1.056 124 S CB 0.846 64.065 63.200 0.032 0.000 0.853 124 S HN 0.485 nan 8.310 nan 0.000 0.505 125 A N 1.726 124.558 122.820 0.019 0.000 2.309 125 A HA 0.976 5.296 4.320 0.000 0.000 0.317 125 A C -0.375 177.222 177.584 0.021 0.000 1.134 125 A CA -0.340 51.707 52.037 0.018 0.000 0.866 125 A CB 1.345 20.351 19.000 0.010 0.000 1.329 125 A HN 1.272 nan 8.150 nan 0.000 0.477 126 A N -1.348 121.484 122.820 0.021 0.000 2.599 126 A HA 0.858 5.178 4.320 0.000 0.000 0.294 126 A C -0.288 177.306 177.584 0.017 0.000 1.055 126 A CA 0.173 52.223 52.037 0.021 0.000 0.683 126 A CB 0.896 19.912 19.000 0.025 0.000 1.278 126 A HN 2.661 nan 8.150 nan 0.000 0.412 127 G N -0.535 108.274 108.800 0.015 0.000 2.320 127 G HA2 0.541 4.501 3.960 0.000 0.000 0.296 127 G HA3 0.541 4.501 3.960 0.000 0.000 0.296 127 G C -1.739 173.166 174.900 0.009 0.000 1.306 127 G CA -0.487 44.619 45.100 0.010 0.000 0.836 127 G HN 0.919 nan 8.290 nan 0.000 0.517 128 I N 0.347 120.920 120.570 0.005 0.000 2.412 128 I HA 0.644 4.814 4.170 0.000 0.000 0.296 128 I C 0.294 176.417 176.117 0.010 0.000 0.987 128 I CA -0.752 60.552 61.300 0.006 0.000 1.180 128 I CB 2.030 40.029 38.000 -0.002 0.000 1.340 128 I HN 0.504 nan 8.210 nan 0.000 0.455 129 R N 4.390 124.899 120.500 0.016 0.000 2.502 129 R HA 0.587 4.927 4.340 0.000 0.000 0.300 129 R C 0.407 176.720 176.300 0.022 0.000 0.984 129 R CA 0.299 56.410 56.100 0.019 0.000 0.882 129 R CB 1.408 31.722 30.300 0.024 0.000 1.180 129 R HN 0.865 nan 8.270 nan 0.000 0.444 130 G N 2.514 111.325 108.800 0.018 0.000 2.602 130 G HA2 -0.393 3.567 3.960 0.000 0.000 0.310 130 G HA3 -0.393 3.567 3.960 0.000 0.000 0.310 130 G C 0.117 175.028 174.900 0.018 0.000 1.183 130 G CA 0.582 45.694 45.100 0.019 0.000 0.979 130 G HN 0.813 nan 8.290 nan 0.000 0.545 131 S N -0.111 115.604 115.700 0.024 0.000 2.741 131 S HA 0.546 5.016 4.470 0.000 0.000 0.247 131 S C 0.001 174.615 174.600 0.024 0.000 1.050 131 S CA 0.690 58.902 58.200 0.021 0.000 1.025 131 S CB 1.055 64.271 63.200 0.026 0.000 0.897 131 S HN 0.791 nan 8.310 nan 0.000 0.508 132 T N 3.223 117.794 114.554 0.028 0.000 2.758 132 T HA 0.488 4.838 4.350 0.000 0.000 0.285 132 T C -0.659 174.055 174.700 0.023 0.000 0.981 132 T CA -0.431 61.689 62.100 0.034 0.000 0.965 132 T CB 1.229 70.133 68.868 0.059 0.000 0.927 132 T HN 0.275 nan 8.240 nan 0.000 0.448 133 L N 5.927 127.155 121.223 0.008 0.000 2.290 133 L HA 0.567 4.907 4.340 0.000 0.000 0.284 133 L C -0.887 175.995 176.870 0.021 0.000 1.078 133 L CA -0.089 54.751 54.840 0.001 0.000 0.815 133 L CB -0.013 42.030 42.059 -0.026 0.000 1.162 133 L HN 0.587 nan 8.230 nan 0.000 0.435 134 I N 6.747 127.334 120.570 0.028 0.000 2.406 134 I HA 0.416 4.586 4.170 0.000 0.000 0.290 134 I C -0.670 175.467 176.117 0.033 0.000 0.999 134 I CA -0.506 60.819 61.300 0.043 0.000 1.124 134 I CB 1.641 39.669 38.000 0.046 0.000 1.289 134 I HN 0.510 nan 8.210 nan 0.000 0.441 135 I N 5.559 126.152 120.570 0.038 0.000 2.478 135 I HA 0.332 4.502 4.170 0.000 0.000 0.287 135 I C -0.335 175.803 176.117 0.036 0.000 1.042 135 I CA -0.726 60.593 61.300 0.032 0.000 1.067 135 I CB 1.603 39.619 38.000 0.027 0.000 1.233 135 I HN 0.503 nan 8.210 nan 0.000 0.431 139 G N 0.793 109.607 108.800 0.023 0.000 2.462 139 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 139 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 139 G C 0.382 175.289 174.900 0.013 0.000 1.121 139 G CA 0.253 45.364 45.100 0.018 0.000 0.758 139 G HN 0.672 nan 8.290 nan 0.000 0.559 140 N N 1.176 119.881 118.700 0.009 0.000 2.407 140 N HA 0.057 4.797 4.740 0.000 0.000 0.250 140 N C -1.787 173.727 175.510 0.007 0.000 1.236 140 N CA -0.854 52.197 53.050 0.003 0.000 0.879 140 N CB 0.931 39.417 38.487 -0.002 0.000 1.088 140 N HN -0.021 nan 8.380 nan 0.000 0.450 141 P HA -0.084 nan 4.420 nan 0.000 0.218 141 P C 0.689 177.994 177.300 0.007 0.000 1.148 141 P CA 1.238 64.343 63.100 0.007 0.000 0.822 141 P CB 0.336 32.038 31.700 0.004 0.000 0.784 142 N N -0.930 117.773 118.700 0.005 0.000 2.415 142 N HA 0.032 4.772 4.740 0.000 0.000 0.176 142 N C 1.672 177.187 175.510 0.009 0.000 1.042 142 N CA 0.853 53.907 53.050 0.006 0.000 0.902 142 N CB -0.464 38.026 38.487 0.004 0.000 0.986 142 N HN 0.029 nan 8.380 nan 0.000 0.447 143 A N 1.275 124.101 122.820 0.010 0.000 1.903 143 A HA -0.168 4.152 4.320 0.000 0.000 0.219 143 A C 2.380 179.973 177.584 0.015 0.000 1.191 143 A CA 1.857 53.902 52.037 0.013 0.000 0.638 143 A CB -0.908 18.101 19.000 0.015 0.000 0.823 143 A HN 0.111 nan 8.150 nan 0.000 0.451 144 V N -0.446 119.478 119.914 0.016 0.000 2.407 144 V HA -0.195 3.925 4.120 0.000 0.000 0.248 144 V C 2.928 179.031 176.094 0.015 0.000 1.055 144 V CA 1.837 64.147 62.300 0.017 0.000 1.049 144 V CB -1.515 30.319 31.823 0.018 0.000 0.662 144 V HN 0.628 nan 8.190 nan 0.000 0.455 145 A N 0.247 123.075 122.820 0.013 0.000 1.898 145 A HA -0.207 4.113 4.320 0.000 0.000 0.216 145 A C 2.212 179.803 177.584 0.013 0.000 1.181 145 A CA 1.830 53.875 52.037 0.012 0.000 0.620 145 A CB -0.395 18.611 19.000 0.011 0.000 0.819 145 A HN 0.616 nan 8.150 nan 0.000 0.442 146 E N -0.810 119.397 120.200 0.013 0.000 2.072 146 E HA -0.035 4.315 4.350 0.000 0.000 0.190 146 E C 0.931 177.540 176.600 0.015 0.000 0.982 146 E CA 0.426 56.834 56.400 0.013 0.000 0.803 146 E CB -0.324 29.383 29.700 0.013 0.000 0.755 146 E HN 0.589 nan 8.360 nan 0.000 0.453 150 A N 1.181 124.014 122.820 0.022 0.000 2.016 150 A HA 0.134 4.454 4.320 0.000 0.000 0.217 150 A C 1.880 179.484 177.584 0.033 0.000 1.162 150 A CA 0.686 52.740 52.037 0.028 0.000 0.662 150 A CB -0.188 18.829 19.000 0.028 0.000 0.812 150 A HN 0.268 nan 8.150 nan 0.000 0.450 151 L N -1.370 119.869 121.223 0.028 0.000 2.354 151 L HA 0.050 4.390 4.340 0.000 0.000 0.212 151 L C 2.195 179.078 176.870 0.022 0.000 1.091 151 L CA 0.048 54.904 54.840 0.027 0.000 0.828 151 L CB -0.274 41.797 42.059 0.020 0.000 0.973 151 L HN 0.287 nan 8.230 nan 0.000 0.461 152 L N 1.300 122.534 121.223 0.019 0.000 2.089 152 L HA -0.150 4.190 4.340 0.000 0.000 0.213 152 L C -0.393 176.490 176.870 0.021 0.000 1.079 152 L CA 2.157 57.008 54.840 0.018 0.000 0.758 152 L CB -1.476 40.594 42.059 0.018 0.000 0.891 152 L HN 0.132 nan 8.230 nan 0.000 0.433 153 P HA -0.060 nan 4.420 nan 0.000 0.225 153 P C 0.699 178.018 177.300 0.032 0.000 1.148 153 P CA 1.537 64.652 63.100 0.025 0.000 0.779 153 P CB 0.076 31.791 31.700 0.025 0.000 0.780 154 A N -2.240 120.601 122.820 0.035 0.000 2.474 154 A HA 0.167 4.487 4.320 0.000 0.000 0.221 154 A C 1.511 179.119 177.584 0.039 0.000 1.298 154 A CA -0.083 51.985 52.037 0.052 0.000 1.008 154 A CB -0.849 18.181 19.000 0.050 0.000 1.217 154 A HN 0.046 nan 8.150 nan 0.000 0.553 155 L N 0.837 122.067 121.223 0.011 0.000 2.265 155 L HA -0.067 4.273 4.340 0.000 0.000 0.215 155 L C 2.104 178.940 176.870 -0.057 0.000 1.117 155 L CA 2.320 57.144 54.840 -0.027 0.000 0.782 155 L CB -0.439 41.603 42.059 -0.028 0.000 0.914 155 L HN 0.515 nan 8.230 nan 0.000 0.441 156 K N -1.610 118.785 120.400 -0.009 0.000 1.984 156 K HA -0.272 4.048 4.320 0.000 0.000 0.209 156 K C 2.291 178.919 176.600 0.047 0.000 1.046 156 K CA 1.537 57.826 56.287 0.003 0.000 0.934 156 K CB -0.360 32.175 32.500 0.060 0.000 0.717 156 K HN 0.337 nan 8.250 nan 0.000 0.438 157 H N 0.394 119.449 119.070 -0.024 0.000 2.390 157 H HA -0.058 4.498 4.556 -0.000 0.000 0.298 157 H C 1.663 176.969 175.328 -0.037 0.000 1.106 157 H CA 1.783 57.822 56.048 -0.014 0.000 1.297 157 H CB -0.415 29.344 29.762 -0.005 0.000 1.375 157 H HN 0.418 nan 8.280 nan 0.000 0.509 158 A N 0.202 122.985 122.820 -0.061 0.000 1.883 158 A HA -0.131 4.189 4.320 0.000 0.000 0.217 158 A C 2.626 180.112 177.584 -0.163 0.000 1.186 158 A CA 1.739 53.696 52.037 -0.132 0.000 0.624 158 A CB -0.893 18.055 19.000 -0.087 0.000 0.822 158 A HN 0.441 nan 8.150 nan 0.000 0.444 159 L N -0.841 120.246 121.223 -0.225 0.000 2.109 159 L HA -0.111 4.229 4.340 0.000 0.000 0.207 159 L C 2.536 179.296 176.870 -0.183 0.000 1.086 159 L CA 1.615 56.252 54.840 -0.337 0.000 0.760 159 L CB -0.393 41.161 42.059 -0.841 0.000 0.910 159 L HN 0.408 nan 8.230 nan 0.000 0.437 160 K N 0.292 120.650 120.400 -0.070 0.000 2.032 160 K HA -0.239 4.081 4.320 0.000 0.000 0.209 160 K C 2.162 178.771 176.600 0.015 0.000 1.048 160 K CA 1.609 57.956 56.287 0.099 0.000 0.927 160 K CB -0.032 32.575 32.500 0.179 0.000 0.712 160 K HN 0.354 nan 8.250 nan 0.000 0.441 161 Q N 0.344 120.082 119.800 -0.104 0.000 2.135 161 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 161 Q C 0.960 176.925 176.000 -0.059 0.000 0.981 161 Q CA 0.969 56.698 55.803 -0.123 0.000 0.856 161 Q CB -0.115 28.472 28.738 -0.252 0.000 0.902 161 Q HN 0.362 nan 8.270 nan 0.000 0.425 162 I N 0.000 120.539 120.570 -0.052 0.000 2.984 162 I HA 0.000 4.170 4.170 0.000 0.000 0.288 162 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 162 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494