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 2ark_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXGKVLVI YDTRTGNTKK XAELVAEGAR SLEGTEVRLK HVDEATKEDV DATA SEQUENCE LWADGLAVGS PTNXGLVSWK XKRFFDDVLG DLWGEIDGKI ACAFSSSGGW DATA SEQUENCE GGGNEVACXS ILTXLXNFGF LVFGVTDYVG KKFTLHYGAV VAGEPRSEEE DATA SEQUENCE KEACRRLGRR LAEWVAIFVD GRKELLEKIR KDPARFV 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 -2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 -1 N N 0.768 119.468 118.700 -0.001 0.000 2.536 -1 N HA 0.323 5.063 4.740 -0.000 0.000 0.286 -1 N C 0.332 175.840 175.510 -0.003 0.000 1.577 -1 N CA -0.579 52.470 53.050 -0.002 0.000 0.883 -1 N CB 0.993 39.481 38.487 0.002 0.000 1.390 -1 N HN 0.535 nan 8.380 nan 0.000 0.491 3 K N 1.625 121.848 120.400 -0.295 0.000 2.367 3 K HA 0.604 4.923 4.320 -0.000 0.000 0.263 3 K C -0.750 175.597 176.600 -0.423 0.000 1.000 3 K CA -0.715 55.192 56.287 -0.633 0.000 0.891 3 K CB 2.628 34.317 32.500 -1.353 0.000 1.117 3 K HN 0.245 nan 8.250 nan 0.000 0.443 4 V N 4.684 124.539 119.914 -0.098 0.000 2.487 4 V HA 0.329 4.449 4.120 -0.000 0.000 0.298 4 V C -0.553 175.744 176.094 0.338 0.000 1.028 4 V CA -0.933 61.424 62.300 0.095 0.000 0.860 4 V CB 1.829 33.717 31.823 0.108 0.000 0.991 4 V HN 0.649 nan 8.190 nan 0.000 0.427 5 L N 6.231 127.647 121.223 0.322 0.000 2.296 5 L HA 0.653 4.992 4.340 -0.000 0.000 0.286 5 L C -0.942 176.081 176.870 0.254 0.000 1.023 5 L CA -0.409 54.639 54.840 0.347 0.000 0.812 5 L CB 1.888 44.159 42.059 0.352 0.000 1.223 5 L HN 0.443 nan 8.230 nan 0.000 0.421 6 V N 7.066 127.124 119.914 0.239 0.000 2.328 6 V HA 0.387 4.507 4.120 -0.000 0.000 0.278 6 V C 0.106 176.373 176.094 0.289 0.000 1.021 6 V CA -0.430 62.037 62.300 0.278 0.000 0.838 6 V CB 1.625 33.595 31.823 0.245 0.000 0.999 6 V HN 0.621 nan 8.190 nan 0.000 0.447 7 I N 7.038 127.767 120.570 0.265 0.000 2.404 7 I HA 0.738 4.908 4.170 -0.000 0.000 0.293 7 I C -1.030 175.155 176.117 0.114 0.000 0.992 7 I CA -0.589 60.783 61.300 0.120 0.000 1.149 7 I CB 1.384 39.413 38.000 0.049 0.000 1.315 7 I HN 0.763 nan 8.210 nan 0.000 0.446 8 Y N 4.113 124.346 120.300 -0.112 0.000 2.588 8 Y HA 0.724 5.274 4.550 -0.000 0.000 0.343 8 Y C -1.695 173.964 175.900 -0.402 0.000 1.065 8 Y CA -1.213 56.762 58.100 -0.209 0.000 1.038 8 Y CB 1.066 39.502 38.460 -0.040 0.000 1.297 8 Y HN 0.501 nan 8.280 nan 0.000 0.467 9 D N 0.181 120.388 120.400 -0.321 0.000 2.299 9 D HA 0.680 5.320 4.640 -0.000 0.000 0.243 9 D C -1.301 174.940 176.300 -0.099 0.000 0.982 9 D CA -0.020 53.714 54.000 -0.444 0.000 0.924 9 D CB 2.428 43.035 40.800 -0.322 0.000 1.238 9 D HN 0.868 nan 8.370 nan 0.000 0.484 10 T N 0.805 115.323 114.554 -0.060 0.000 2.886 10 T HA 0.311 4.661 4.350 -0.000 0.000 0.330 10 T C -0.384 174.355 174.700 0.065 0.000 1.488 10 T CA -0.539 61.599 62.100 0.065 0.000 1.054 10 T CB 1.469 70.444 68.868 0.178 0.000 1.348 10 T HN 0.333 nan 8.240 nan 0.000 0.489 11 R N 0.983 121.503 120.500 0.034 0.000 2.310 11 R HA 0.152 4.492 4.340 -0.000 0.000 0.199 11 R C 1.438 177.758 176.300 0.034 0.000 0.891 11 R CA 1.447 57.562 56.100 0.026 0.000 1.060 11 R CB 0.041 30.342 30.300 0.002 0.000 1.188 11 R HN 0.761 nan 8.270 nan 0.000 0.607 12 T N -4.075 110.496 114.554 0.029 0.000 3.043 12 T HA 0.296 4.646 4.350 -0.000 0.000 0.272 12 T C 1.039 175.756 174.700 0.028 0.000 0.990 12 T CA 0.563 62.677 62.100 0.024 0.000 0.897 12 T CB 1.120 69.995 68.868 0.011 0.000 1.111 12 T HN 0.290 nan 8.240 nan 0.000 0.529 13 G N 2.063 110.889 108.800 0.043 0.000 2.232 13 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.226 13 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.226 13 G C 1.010 175.914 174.900 0.006 0.000 0.996 13 G CA 0.216 45.337 45.100 0.035 0.000 0.626 13 G HN 0.427 nan 8.290 nan 0.000 0.509 14 N N 0.952 119.654 118.700 0.004 0.000 2.061 14 N HA -0.094 4.646 4.740 -0.000 0.000 0.193 14 N C 2.162 177.672 175.510 0.000 0.000 1.030 14 N CA 2.143 55.189 53.050 -0.007 0.000 0.856 14 N CB -0.794 37.684 38.487 -0.015 0.000 1.023 14 N HN 0.506 nan 8.380 nan 0.000 0.424 15 T N 1.104 115.673 114.554 0.024 0.000 2.904 15 T HA -0.067 4.282 4.350 -0.000 0.000 0.267 15 T C 1.839 176.539 174.700 0.001 0.000 1.059 15 T CA 0.853 63.004 62.100 0.085 0.000 1.137 15 T CB 0.116 69.029 68.868 0.075 0.000 0.879 15 T HN 0.331 nan 8.240 nan 0.000 0.467 16 K N 1.087 121.399 120.400 -0.147 0.000 2.026 16 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 16 K C 0.892 177.308 176.600 -0.307 0.000 1.048 16 K CA 1.075 57.073 56.287 -0.483 0.000 0.929 16 K CB 0.030 32.391 32.500 -0.231 0.000 0.713 16 K HN 0.110 nan 8.250 nan 0.000 0.439 20 E N 0.675 120.734 120.200 -0.235 0.000 2.077 20 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 20 E C 1.723 178.243 176.600 -0.134 0.000 0.989 20 E CA 1.529 57.840 56.400 -0.149 0.000 0.800 20 E CB -0.186 29.438 29.700 -0.127 0.000 0.746 20 E HN 0.657 nan 8.360 nan 0.000 0.452 21 L N 0.372 121.496 121.223 -0.164 0.000 2.056 21 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 21 L C 2.445 179.210 176.870 -0.176 0.000 1.078 21 L CA 0.548 55.299 54.840 -0.149 0.000 0.749 21 L CB -0.353 41.621 42.059 -0.142 0.000 0.901 21 L HN 0.036 nan 8.230 nan 0.000 0.433 22 V N 0.301 120.044 119.914 -0.284 0.000 2.282 22 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 22 V C 2.762 178.774 176.094 -0.135 0.000 1.057 22 V CA 2.051 64.179 62.300 -0.286 0.000 1.032 22 V CB -1.003 30.483 31.823 -0.561 0.000 0.645 22 V HN 0.515 nan 8.190 nan 0.000 0.447 23 A N -0.892 121.868 122.820 -0.100 0.000 1.898 23 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 23 A C 2.307 179.874 177.584 -0.027 0.000 1.181 23 A CA 1.788 53.809 52.037 -0.026 0.000 0.620 23 A CB -0.510 18.490 19.000 0.000 0.000 0.819 23 A HN 0.603 nan 8.150 nan 0.000 0.442 24 E N -0.385 119.785 120.200 -0.050 0.000 2.058 24 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 24 E C 2.127 178.702 176.600 -0.043 0.000 0.997 24 E CA 1.284 57.658 56.400 -0.043 0.000 0.801 24 E CB -0.446 29.221 29.700 -0.055 0.000 0.746 24 E HN 0.519 nan 8.360 nan 0.000 0.450 25 G N 0.695 109.460 108.800 -0.058 0.000 2.440 25 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 25 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 25 G C 1.654 176.529 174.900 -0.042 0.000 1.154 25 G CA 1.254 46.320 45.100 -0.057 0.000 0.767 25 G HN 0.434 nan 8.290 nan 0.000 0.552 26 A N 0.567 123.371 122.820 -0.026 0.000 1.898 26 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 26 A C 2.407 179.991 177.584 -0.000 0.000 1.181 26 A CA 1.500 53.534 52.037 -0.005 0.000 0.620 26 A CB -0.369 18.648 19.000 0.028 0.000 0.819 26 A HN 0.340 nan 8.150 nan 0.000 0.442 27 R N 0.325 120.827 120.500 0.003 0.000 2.237 27 R HA -0.088 4.252 4.340 -0.000 0.000 0.219 27 R C 2.385 178.681 176.300 -0.007 0.000 1.080 27 R CA 1.224 57.329 56.100 0.008 0.000 0.995 27 R CB -0.274 30.032 30.300 0.010 0.000 0.875 27 R HN 0.749 nan 8.270 nan 0.000 0.462 28 S N 0.288 115.975 115.700 -0.020 0.000 2.447 28 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 28 S C 1.026 175.609 174.600 -0.030 0.000 1.006 28 S CA 0.433 58.616 58.200 -0.028 0.000 0.957 28 S CB -0.070 63.107 63.200 -0.038 0.000 0.773 28 S HN 0.196 nan 8.310 nan 0.000 0.507 29 L N 2.807 124.010 121.223 -0.032 0.000 2.290 29 L HA 0.296 4.636 4.340 -0.000 0.000 0.284 29 L C 0.117 176.973 176.870 -0.023 0.000 1.078 29 L CA -0.147 54.671 54.840 -0.037 0.000 0.815 29 L CB 0.824 42.852 42.059 -0.051 0.000 1.162 29 L HN 0.276 nan 8.230 nan 0.000 0.435 30 E N 3.247 123.433 120.200 -0.023 0.000 2.568 30 E HA -0.033 4.317 4.350 -0.000 0.000 0.262 30 E C 0.772 177.366 176.600 -0.011 0.000 0.961 30 E CA 1.103 57.494 56.400 -0.015 0.000 0.945 30 E CB 0.484 30.174 29.700 -0.017 0.000 0.924 30 E HN 0.892 nan 8.360 nan 0.000 0.467 31 G N 3.649 112.448 108.800 -0.002 0.000 2.295 31 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 31 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 31 G C 0.056 174.959 174.900 0.004 0.000 1.055 31 G CA 0.698 45.800 45.100 0.003 0.000 0.922 31 G HN 0.424 nan 8.290 nan 0.000 0.503 32 T N -0.084 114.478 114.554 0.013 0.000 2.791 32 T HA 0.510 4.860 4.350 -0.000 0.000 0.288 32 T C -0.082 174.654 174.700 0.060 0.000 0.999 32 T CA -0.384 61.729 62.100 0.022 0.000 0.952 32 T CB 1.998 70.873 68.868 0.013 0.000 0.938 32 T HN 0.491 nan 8.240 nan 0.000 0.444 33 E N 2.833 123.092 120.200 0.099 0.000 2.197 33 E HA 0.552 4.902 4.350 -0.000 0.000 0.281 33 E C -1.258 175.521 176.600 0.299 0.000 0.995 33 E CA -0.639 55.876 56.400 0.193 0.000 0.808 33 E CB 0.803 30.664 29.700 0.269 0.000 1.093 33 E HN 0.309 nan 8.360 nan 0.000 0.394 34 V N 5.366 125.437 119.914 0.263 0.000 2.577 34 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 34 V C -0.378 175.824 176.094 0.181 0.000 1.042 34 V CA -0.769 61.687 62.300 0.259 0.000 0.872 34 V CB 1.794 33.703 31.823 0.143 0.000 0.998 34 V HN 0.722 nan 8.190 nan 0.000 0.423 35 R N 3.376 123.988 120.500 0.187 0.000 2.407 35 R HA 0.671 5.011 4.340 -0.000 0.000 0.303 35 R C -1.205 175.148 176.300 0.088 0.000 0.981 35 R CA -0.807 55.297 56.100 0.008 0.000 0.905 35 R CB 1.931 32.108 30.300 -0.204 0.000 1.099 35 R HN 0.489 nan 8.270 nan 0.000 0.459 36 L N 3.116 124.380 121.223 0.068 0.000 2.325 36 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 36 L C -1.289 175.664 176.870 0.138 0.000 1.004 36 L CA -0.246 54.675 54.840 0.136 0.000 0.823 36 L CB 1.174 43.307 42.059 0.124 0.000 1.236 36 L HN 0.381 nan 8.230 nan 0.000 0.415 37 K N 4.061 124.557 120.400 0.160 0.000 2.553 37 K HA 0.289 4.609 4.320 -0.000 0.000 0.250 37 K C -1.011 175.422 176.600 -0.278 0.000 0.953 37 K CA -0.712 55.575 56.287 0.000 0.000 0.800 37 K CB 1.527 33.985 32.500 -0.070 0.000 1.243 37 K HN 0.669 nan 8.250 nan 0.000 0.435 38 H N 2.132 120.867 119.070 -0.558 0.000 2.929 38 H HA -0.022 4.533 4.556 -0.000 0.000 0.358 38 H C 1.263 176.215 175.328 -0.626 0.000 1.111 38 H CA 0.733 56.217 56.048 -0.940 0.000 1.409 38 H CB 1.091 30.536 29.762 -0.529 0.000 1.373 38 H HN 0.389 nan 8.280 nan 0.000 0.610 39 V N 1.785 121.310 119.914 -0.649 0.000 2.392 39 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 39 V C 1.738 177.615 176.094 -0.361 0.000 1.059 39 V CA 2.024 63.978 62.300 -0.576 0.000 1.051 39 V CB -0.356 31.169 31.823 -0.497 0.000 0.658 39 V HN 0.612 nan 8.190 nan 0.000 0.455 40 D N 0.960 121.372 120.400 0.020 0.000 2.309 40 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 40 D C 2.071 178.305 176.300 -0.109 0.000 0.968 40 D CA 1.684 55.644 54.000 -0.067 0.000 0.882 40 D CB -0.071 40.632 40.800 -0.163 0.000 0.918 40 D HN 0.925 nan 8.370 nan 0.000 0.503 41 E N -0.547 119.574 120.200 -0.132 0.000 2.562 41 E HA 0.324 4.673 4.350 -0.000 0.000 0.214 41 E C 0.351 176.878 176.600 -0.122 0.000 0.979 41 E CA -0.345 55.989 56.400 -0.110 0.000 1.002 41 E CB 0.537 30.182 29.700 -0.091 0.000 1.048 41 E HN -0.005 nan 8.360 nan 0.000 0.488 42 A N 1.577 124.265 122.820 -0.220 0.000 2.351 42 A HA 0.488 4.808 4.320 -0.000 0.000 0.257 42 A C 0.410 177.987 177.584 -0.012 0.000 1.087 42 A CA 0.220 52.141 52.037 -0.195 0.000 0.798 42 A CB 0.661 19.415 19.000 -0.410 0.000 1.033 42 A HN 0.346 nan 8.150 nan 0.000 0.488 43 T N -1.855 112.756 114.554 0.095 0.000 2.888 43 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 43 T C 0.655 175.465 174.700 0.183 0.000 1.063 43 T CA -0.226 61.969 62.100 0.157 0.000 1.010 43 T CB 1.354 70.260 68.868 0.062 0.000 1.214 43 T HN 0.672 nan 8.240 nan 0.000 0.533 44 K N 0.139 120.598 120.400 0.097 0.000 2.217 44 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 44 K C 1.514 178.150 176.600 0.061 0.000 1.051 44 K CA 0.961 57.268 56.287 0.032 0.000 0.952 44 K CB -0.192 32.293 32.500 -0.024 0.000 0.736 44 K HN 0.519 nan 8.250 nan 0.000 0.453 45 E N 1.779 122.019 120.200 0.067 0.000 2.110 45 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 45 E C 1.534 178.211 176.600 0.128 0.000 0.988 45 E CA 1.423 57.872 56.400 0.082 0.000 0.804 45 E CB -0.200 29.530 29.700 0.051 0.000 0.745 45 E HN 0.319 nan 8.360 nan 0.000 0.458 46 D N -0.268 120.195 120.400 0.106 0.000 2.117 46 D HA -0.118 4.521 4.640 -0.000 0.000 0.197 46 D C 1.937 178.395 176.300 0.262 0.000 0.987 46 D CA 0.964 55.054 54.000 0.150 0.000 0.829 46 D CB -0.087 40.758 40.800 0.076 0.000 0.961 46 D HN 0.070 nan 8.370 nan 0.000 0.460 47 V N 1.040 121.055 119.914 0.168 0.000 2.379 47 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 47 V C 2.657 178.819 176.094 0.114 0.000 1.044 47 V CA 0.904 63.279 62.300 0.126 0.000 1.036 47 V CB -0.364 31.483 31.823 0.040 0.000 0.664 47 V HN 0.152 nan 8.190 nan 0.000 0.453 48 L N -1.322 119.975 121.223 0.122 0.000 2.083 48 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 48 L C 2.292 179.241 176.870 0.132 0.000 1.083 48 L CA 2.108 57.011 54.840 0.106 0.000 0.752 48 L CB -0.486 41.633 42.059 0.101 0.000 0.899 48 L HN 0.575 nan 8.230 nan 0.000 0.433 49 W N 1.138 122.441 121.300 0.005 0.000 2.363 49 W HA -0.022 4.638 4.660 -0.000 0.000 0.296 49 W C 1.368 177.887 176.519 0.000 0.000 1.212 49 W CA 0.607 57.955 57.345 0.006 0.000 1.260 49 W CB -0.054 29.413 29.460 0.011 0.000 1.131 49 W HN 0.009 nan 8.180 nan 0.000 0.530 50 A N 1.542 124.355 122.820 -0.011 0.000 2.401 50 A HA 0.097 4.417 4.320 -0.000 0.000 0.259 50 A C 0.871 178.290 177.584 -0.274 0.000 1.103 50 A CA 0.345 52.238 52.037 -0.240 0.000 0.789 50 A CB 0.220 19.255 19.000 0.057 0.000 1.035 50 A HN 0.352 nan 8.150 nan 0.000 0.491 51 D N 1.777 121.984 120.400 -0.323 0.000 2.216 51 D HA 0.115 4.755 4.640 -0.000 0.000 0.208 51 D C 0.959 177.177 176.300 -0.136 0.000 0.960 51 D CA 1.626 55.503 54.000 -0.205 0.000 0.861 51 D CB 0.181 40.873 40.800 -0.179 0.000 0.985 51 D HN 0.654 nan 8.370 nan 0.000 0.493 52 G N 0.141 108.887 108.800 -0.090 0.000 2.542 52 G HA2 0.569 4.529 3.960 -0.000 0.000 0.311 52 G HA3 0.569 4.529 3.960 -0.000 0.000 0.311 52 G C -1.396 173.539 174.900 0.059 0.000 1.298 52 G CA -0.382 44.728 45.100 0.017 0.000 0.973 52 G HN -0.061 nan 8.290 nan 0.000 0.487 53 L N 0.799 122.086 121.223 0.108 0.000 2.381 53 L HA 0.805 5.145 4.340 -0.000 0.000 0.268 53 L C 0.223 177.228 176.870 0.225 0.000 0.997 53 L CA -0.736 54.208 54.840 0.172 0.000 0.818 53 L CB 2.392 44.560 42.059 0.182 0.000 1.310 53 L HN 0.729 nan 8.230 nan 0.000 0.416 54 A N 2.587 125.562 122.820 0.258 0.000 2.319 54 A HA 0.836 5.156 4.320 -0.000 0.000 0.310 54 A C -1.164 176.633 177.584 0.356 0.000 1.152 54 A CA -0.550 51.678 52.037 0.319 0.000 0.783 54 A CB 1.224 20.427 19.000 0.337 0.000 1.184 54 A HN 0.385 nan 8.150 nan 0.000 0.474 55 V N 2.293 122.332 119.914 0.208 0.000 2.409 55 V HA 0.752 4.872 4.120 -0.000 0.000 0.291 55 V C 0.635 176.445 176.094 -0.474 0.000 1.020 55 V CA -0.035 62.273 62.300 0.013 0.000 0.848 55 V CB 1.588 33.467 31.823 0.093 0.000 0.990 55 V HN 1.152 nan 8.190 nan 0.000 0.430 56 G N 2.303 110.590 108.800 -0.855 0.000 2.524 56 G HA2 0.702 4.662 3.960 -0.000 0.000 0.310 56 G HA3 0.702 4.662 3.960 -0.000 0.000 0.310 56 G C -1.028 173.499 174.900 -0.622 0.000 1.279 56 G CA -0.556 43.607 45.100 -1.562 0.000 0.974 56 G HN 0.776 nan 8.290 nan 0.000 0.484 57 S N 1.261 116.698 115.700 -0.439 0.000 2.537 57 S HA 0.761 5.231 4.470 -0.000 0.000 0.270 57 S C -3.011 171.502 174.600 -0.145 0.000 1.142 57 S CA -1.096 56.969 58.200 -0.224 0.000 0.870 57 S CB 2.439 65.524 63.200 -0.191 0.000 1.112 57 S HN 0.405 nan 8.310 nan 0.000 0.466 58 P HA 0.121 nan 4.420 nan 0.000 0.267 58 P C -0.526 176.732 177.300 -0.070 0.000 1.200 58 P CA 0.051 63.110 63.100 -0.068 0.000 0.772 58 P CB -0.092 31.576 31.700 -0.053 0.000 0.855 59 T N 3.701 118.217 114.554 -0.064 0.000 2.751 59 T HA 0.125 4.475 4.350 -0.000 0.000 0.290 59 T C 0.394 175.073 174.700 -0.035 0.000 0.919 59 T CA 0.388 62.456 62.100 -0.054 0.000 1.136 59 T CB -0.687 68.145 68.868 -0.060 0.000 0.875 59 T HN 0.398 nan 8.240 nan 0.000 0.532 63 L N 0.780 121.992 121.223 -0.017 0.000 2.403 63 L HA 0.613 4.953 4.340 -0.000 0.000 0.253 63 L C 0.686 177.537 176.870 -0.033 0.000 1.045 63 L CA -1.683 53.143 54.840 -0.023 0.000 0.845 63 L CB 2.138 44.192 42.059 -0.008 0.000 1.447 63 L HN -0.043 nan 8.230 nan 0.000 0.411 64 V N -0.532 119.351 119.914 -0.051 0.000 2.843 64 V HA -0.050 4.070 4.120 -0.000 0.000 0.305 64 V C 0.933 177.009 176.094 -0.030 0.000 1.120 64 V CA -0.186 62.074 62.300 -0.068 0.000 1.254 64 V CB 0.273 32.045 31.823 -0.084 0.000 0.901 64 V HN 0.823 nan 8.190 nan 0.000 0.503 65 S N 5.324 120.988 115.700 -0.060 0.000 2.593 65 S HA -0.093 4.377 4.470 -0.000 0.000 0.303 65 S C 1.148 175.748 174.600 0.001 0.000 1.267 65 S CA 0.493 58.645 58.200 -0.080 0.000 1.047 65 S CB -0.023 63.078 63.200 -0.166 0.000 0.777 65 S HN 1.093 nan 8.310 nan 0.000 0.498 66 W N 4.364 125.670 121.300 0.010 0.000 2.374 66 W HA 0.000 4.660 4.660 -0.000 0.000 0.288 66 W C 0.573 177.123 176.519 0.052 0.000 1.218 66 W CA -0.036 57.324 57.345 0.025 0.000 1.245 66 W CB -0.550 28.922 29.460 0.020 0.000 1.126 66 W HN 0.499 nan 8.180 nan 0.000 0.545 70 R N 0.071 120.744 120.500 0.290 0.000 2.103 70 R HA -0.113 4.227 4.340 -0.000 0.000 0.242 70 R C 1.917 178.378 176.300 0.268 0.000 1.142 70 R CA 2.036 58.307 56.100 0.285 0.000 0.960 70 R CB -0.452 30.061 30.300 0.355 0.000 0.858 70 R HN 0.235 nan 8.270 nan 0.000 0.439 71 F N 0.347 120.392 119.950 0.158 0.000 2.134 71 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 71 F C 1.501 177.346 175.800 0.075 0.000 1.097 71 F CA 1.417 59.473 58.000 0.093 0.000 1.264 71 F CB -0.365 38.662 39.000 0.044 0.000 1.001 71 F HN -0.050 nan 8.300 nan 0.000 0.479 72 F N 0.990 120.917 119.950 -0.038 0.000 2.113 72 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 72 F C 2.382 178.214 175.800 0.054 0.000 1.103 72 F CA 1.757 59.728 58.000 -0.048 0.000 1.248 72 F CB -0.913 38.165 39.000 0.130 0.000 0.999 72 F HN -0.049 nan 8.300 nan 0.000 0.475 73 D N -0.138 120.407 120.400 0.241 0.000 2.097 73 D HA -0.132 4.507 4.640 -0.000 0.000 0.197 73 D C 1.658 177.998 176.300 0.067 0.000 0.984 73 D CA 1.552 55.637 54.000 0.141 0.000 0.826 73 D CB -0.341 40.523 40.800 0.107 0.000 0.973 73 D HN 0.236 nan 8.370 nan 0.000 0.460 74 D N -0.815 119.607 120.400 0.036 0.000 2.324 74 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 74 D C 1.975 178.245 176.300 -0.050 0.000 0.984 74 D CA 0.216 54.223 54.000 0.012 0.000 0.885 74 D CB 0.537 41.369 40.800 0.054 0.000 0.996 74 D HN 0.146 nan 8.370 nan 0.000 0.505 75 V N -0.445 119.359 119.914 -0.184 0.000 2.922 75 V HA 0.142 4.262 4.120 -0.000 0.000 0.242 75 V C 1.576 177.467 176.094 -0.339 0.000 1.094 75 V CA 0.415 62.555 62.300 -0.268 0.000 1.106 75 V CB -0.016 31.656 31.823 -0.250 0.000 0.799 75 V HN 0.047 nan 8.190 nan 0.000 0.474 76 L N 0.952 121.879 121.223 -0.494 0.000 2.446 76 L HA 0.257 4.596 4.340 -0.000 0.000 0.219 76 L C 2.619 179.544 176.870 0.092 0.000 1.116 76 L CA 0.976 55.608 54.840 -0.347 0.000 0.844 76 L CB -0.986 40.633 42.059 -0.734 0.000 0.970 76 L HN 0.497 nan 8.230 nan 0.000 0.457 77 G N 0.059 108.951 108.800 0.153 0.000 2.475 77 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 77 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 77 G C 1.099 176.135 174.900 0.227 0.000 1.125 77 G CA 0.722 45.969 45.100 0.246 0.000 0.755 77 G HN 0.296 nan 8.290 nan 0.000 0.565 78 D N 0.165 120.648 120.400 0.138 0.000 2.350 78 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 78 D C 2.312 178.712 176.300 0.167 0.000 0.968 78 D CA 0.404 54.478 54.000 0.123 0.000 0.894 78 D CB 0.107 40.947 40.800 0.065 0.000 0.909 78 D HN 0.365 nan 8.370 nan 0.000 0.520 79 L N -1.226 120.133 121.223 0.227 0.000 2.585 79 L HA 0.155 4.495 4.340 -0.000 0.000 0.226 79 L C 0.750 177.815 176.870 0.325 0.000 1.113 79 L CA -0.538 54.440 54.840 0.230 0.000 0.876 79 L CB -0.061 42.101 42.059 0.171 0.000 1.072 79 L HN 0.003 nan 8.230 nan 0.000 0.468 80 W N 1.893 123.335 121.300 0.237 0.000 2.385 80 W HA 0.247 4.907 4.660 -0.000 0.000 0.336 80 W C 1.289 177.820 176.519 0.021 0.000 1.351 80 W CA 1.657 59.029 57.345 0.045 0.000 1.295 80 W CB 0.438 29.750 29.460 -0.248 0.000 1.239 80 W HN 0.265 nan 8.180 nan 0.000 0.565 81 G N 3.381 111.684 108.800 -0.828 0.000 2.194 81 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 81 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 81 G C 0.568 175.295 174.900 -0.288 0.000 0.987 81 G CA 0.411 45.063 45.100 -0.747 0.000 0.635 81 G HN 0.795 nan 8.290 nan 0.000 0.520 82 E N -0.385 119.740 120.200 -0.124 0.000 2.743 82 E HA 0.375 4.725 4.350 -0.000 0.000 0.222 82 E C 1.360 177.981 176.600 0.035 0.000 0.959 82 E CA 0.210 56.593 56.400 -0.028 0.000 1.198 82 E CB -0.106 29.600 29.700 0.010 0.000 1.100 82 E HN 0.850 nan 8.360 nan 0.000 0.518 83 I N -1.688 118.936 120.570 0.089 0.000 3.833 83 I HA 0.415 4.585 4.170 -0.000 0.000 0.328 83 I C -0.827 175.457 176.117 0.278 0.000 1.554 83 I CA -0.825 60.588 61.300 0.190 0.000 1.116 83 I CB 0.003 38.172 38.000 0.282 0.000 1.182 83 I HN -0.281 nan 8.210 nan 0.000 0.459 84 D N 2.676 123.165 120.400 0.148 0.000 2.525 84 D HA 0.379 5.019 4.640 -0.000 0.000 0.235 84 D C 1.377 177.755 176.300 0.130 0.000 1.137 84 D CA 1.901 55.994 54.000 0.155 0.000 0.868 84 D CB 0.724 41.533 40.800 0.015 0.000 1.180 84 D HN 0.555 nan 8.370 nan 0.000 0.465 85 G N 1.011 109.906 108.800 0.160 0.000 2.179 85 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 85 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 85 G C 0.225 175.105 174.900 -0.033 0.000 0.990 85 G CA -0.335 44.793 45.100 0.047 0.000 0.646 85 G HN 0.479 nan 8.290 nan 0.000 0.517 86 K N -0.029 120.282 120.400 -0.149 0.000 2.276 86 K HA 0.536 4.855 4.320 -0.000 0.000 0.259 86 K C 0.188 176.623 176.600 -0.274 0.000 1.001 86 K CA 0.078 56.102 56.287 -0.438 0.000 0.927 86 K CB 0.957 32.807 32.500 -1.082 0.000 0.969 86 K HN 0.253 nan 8.250 nan 0.000 0.490 87 I N 1.519 122.001 120.570 -0.147 0.000 2.378 87 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 87 I C -0.472 175.756 176.117 0.184 0.000 0.992 87 I CA -0.283 61.075 61.300 0.097 0.000 1.154 87 I CB 1.723 39.816 38.000 0.155 0.000 1.315 87 I HN 0.668 nan 8.210 nan 0.000 0.448 88 A N 5.459 128.482 122.820 0.339 0.000 2.572 88 A HA 0.885 5.205 4.320 -0.000 0.000 0.295 88 A C -0.919 176.744 177.584 0.131 0.000 1.072 88 A CA -0.573 51.635 52.037 0.284 0.000 0.691 88 A CB 1.500 20.706 19.000 0.344 0.000 1.291 88 A HN 0.917 nan 8.150 nan 0.000 0.404 89 C N -0.895 118.407 119.300 0.003 0.000 3.340 89 C HA 1.035 5.495 4.460 -0.000 0.000 0.333 89 C C -0.070 174.915 174.990 -0.008 0.000 1.464 89 C CA -0.149 58.724 59.018 -0.242 0.000 1.337 89 C CB 1.045 28.341 27.740 -0.738 0.000 1.740 89 C HN 2.331 nan 8.230 nan 0.000 0.450 90 A N 0.272 123.092 122.820 0.000 0.000 2.454 90 A HA 1.032 5.352 4.320 -0.000 0.000 0.302 90 A C -1.065 176.618 177.584 0.166 0.000 1.079 90 A CA -0.458 51.603 52.037 0.040 0.000 0.731 90 A CB 1.318 20.315 19.000 -0.005 0.000 1.299 90 A HN 2.112 nan 8.150 nan 0.000 0.413 91 F N -0.878 119.071 119.950 -0.002 0.000 2.654 91 F HA 0.874 5.401 4.527 -0.000 0.000 0.308 91 F C -0.621 175.175 175.800 -0.006 0.000 1.108 91 F CA -0.712 57.288 58.000 -0.001 0.000 0.957 91 F CB 1.390 40.391 39.000 0.002 0.000 1.309 91 F HN 0.697 nan 8.300 nan 0.000 0.446 92 S N 0.998 116.778 115.700 0.133 0.000 2.537 92 S HA 0.639 5.109 4.470 -0.000 0.000 0.271 92 S C -1.799 172.818 174.600 0.029 0.000 1.148 92 S CA -0.480 57.723 58.200 0.005 0.000 0.868 92 S CB 1.770 64.941 63.200 -0.049 0.000 1.115 92 S HN 1.115 nan 8.310 nan 0.000 0.461 93 S N 2.232 117.924 115.700 -0.013 0.000 2.454 93 S HA 0.798 5.268 4.470 -0.000 0.000 0.306 93 S C -0.363 174.172 174.600 -0.108 0.000 1.100 93 S CA -0.275 57.888 58.200 -0.062 0.000 1.087 93 S CB 0.793 63.977 63.200 -0.027 0.000 1.019 93 S HN 0.985 nan 8.310 nan 0.000 0.480 94 S N 3.029 118.618 115.700 -0.186 0.000 2.726 94 S HA 0.674 5.144 4.470 -0.000 0.000 0.308 94 S C 1.120 175.609 174.600 -0.186 0.000 1.115 94 S CA -0.351 57.745 58.200 -0.173 0.000 0.965 94 S CB 0.957 64.046 63.200 -0.185 0.000 1.145 94 S HN 0.844 nan 8.310 nan 0.000 0.532 95 G N -0.619 108.104 108.800 -0.128 0.000 2.534 95 G HA2 0.457 4.417 3.960 -0.000 0.000 0.217 95 G HA3 0.457 4.417 3.960 -0.000 0.000 0.217 95 G C 0.564 175.392 174.900 -0.121 0.000 1.128 95 G CA 0.198 45.237 45.100 -0.101 0.000 0.784 95 G HN 1.286 nan 8.290 nan 0.000 0.542 96 G N -1.620 107.079 108.800 -0.168 0.000 2.732 96 G HA2 0.418 4.377 3.960 -0.000 0.000 0.296 96 G HA3 0.418 4.377 3.960 -0.000 0.000 0.296 96 G C -1.200 173.594 174.900 -0.178 0.000 1.448 96 G CA -1.216 43.803 45.100 -0.135 0.000 0.911 96 G HN 0.139 nan 8.290 nan 0.000 0.528 97 W N 0.509 121.828 121.300 0.033 0.000 2.257 97 W HA 0.380 5.040 4.660 -0.000 0.000 0.337 97 W C 1.408 177.940 176.519 0.022 0.000 1.321 97 W CA 1.707 59.070 57.345 0.030 0.000 1.267 97 W CB 0.859 30.343 29.460 0.040 0.000 1.187 97 W HN 1.535 nan 8.180 nan 0.000 0.565 98 G N 1.526 110.494 108.800 0.279 0.000 2.153 98 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 98 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 98 G C 0.761 175.710 174.900 0.082 0.000 0.994 98 G CA 0.117 45.309 45.100 0.153 0.000 0.698 98 G HN 1.112 nan 8.290 nan 0.000 0.521 99 G N -0.887 107.942 108.800 0.049 0.000 3.126 99 G HA2 0.555 4.515 3.960 -0.000 0.000 0.224 99 G HA3 0.555 4.515 3.960 -0.000 0.000 0.224 99 G C 1.328 176.222 174.900 -0.010 0.000 1.142 99 G CA 1.414 46.515 45.100 0.002 0.000 0.759 99 G HN 1.917 nan 8.290 nan 0.000 0.550 100 G N 0.782 109.584 108.800 0.004 0.000 2.143 100 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.175 100 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.175 100 G C 0.970 175.862 174.900 -0.013 0.000 1.004 100 G CA 0.378 45.476 45.100 -0.003 0.000 0.671 100 G HN 0.603 nan 8.290 nan 0.000 0.512 101 N N 0.265 118.954 118.700 -0.018 0.000 2.270 101 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 101 N C 1.567 177.087 175.510 0.015 0.000 1.016 101 N CA 1.245 54.278 53.050 -0.028 0.000 0.870 101 N CB -0.097 38.340 38.487 -0.084 0.000 0.979 101 N HN 0.534 nan 8.380 nan 0.000 0.431 102 E N 0.847 121.076 120.200 0.048 0.000 2.107 102 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 102 E C 2.173 178.781 176.600 0.013 0.000 0.982 102 E CA 0.747 57.193 56.400 0.076 0.000 0.809 102 E CB 0.136 29.904 29.700 0.113 0.000 0.756 102 E HN 0.154 nan 8.360 nan 0.000 0.459 103 V N 1.403 121.310 119.914 -0.011 0.000 2.358 103 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 103 V C 2.335 178.410 176.094 -0.033 0.000 1.047 103 V CA 1.776 64.054 62.300 -0.036 0.000 1.035 103 V CB -0.741 31.065 31.823 -0.030 0.000 0.658 103 V HN 0.308 nan 8.190 nan 0.000 0.452 104 A N -1.196 121.607 122.820 -0.027 0.000 1.908 104 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 104 A C 1.706 179.264 177.584 -0.042 0.000 1.181 104 A CA 1.491 53.505 52.037 -0.039 0.000 0.627 104 A CB -0.853 18.120 19.000 -0.046 0.000 0.818 104 A HN 0.562 nan 8.150 nan 0.000 0.445 108 I N 2.753 123.269 120.570 -0.090 0.000 2.179 108 I HA -0.076 4.094 4.170 -0.000 0.000 0.242 108 I C 2.387 178.455 176.117 -0.082 0.000 1.088 108 I CA 1.664 62.885 61.300 -0.130 0.000 1.357 108 I CB -0.378 37.544 38.000 -0.130 0.000 1.051 108 I HN 0.297 nan 8.210 nan 0.000 0.409 109 L N -0.146 121.063 121.223 -0.023 0.000 2.083 109 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 109 L C 1.546 178.431 176.870 0.026 0.000 1.083 109 L CA 0.738 55.594 54.840 0.027 0.000 0.752 109 L CB -0.932 41.159 42.059 0.054 0.000 0.899 109 L HN 0.247 nan 8.230 nan 0.000 0.433 115 F N 1.771 121.642 119.950 -0.133 0.000 2.802 115 F HA 0.261 4.788 4.527 -0.000 0.000 0.300 115 F C 1.812 177.378 175.800 -0.391 0.000 1.168 115 F CA 1.429 59.188 58.000 -0.402 0.000 1.433 115 F CB 0.280 38.748 39.000 -0.887 0.000 1.115 115 F HN 0.280 nan 8.300 nan 0.000 0.582 116 G N -0.650 108.115 108.800 -0.059 0.000 2.141 116 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 116 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 116 G C 0.262 175.336 174.900 0.290 0.000 0.982 116 G CA -0.572 44.563 45.100 0.058 0.000 0.662 116 G HN 0.062 nan 8.290 nan 0.000 0.527 117 F N 0.760 120.786 119.950 0.127 0.000 2.496 117 F HA 0.464 4.991 4.527 -0.000 0.000 0.344 117 F C 1.312 177.167 175.800 0.091 0.000 1.155 117 F CA -1.311 56.760 58.000 0.118 0.000 1.302 117 F CB 0.384 39.483 39.000 0.164 0.000 1.159 117 F HN -0.094 nan 8.300 nan 0.000 0.595 118 L N 3.201 124.581 121.223 0.262 0.000 2.290 118 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 118 L C -0.116 176.909 176.870 0.258 0.000 1.078 118 L CA -0.488 54.446 54.840 0.156 0.000 0.815 118 L CB 1.130 43.196 42.059 0.011 0.000 1.162 118 L HN 0.261 nan 8.230 nan 0.000 0.435 119 V N 4.753 124.822 119.914 0.258 0.000 2.735 119 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 119 V C -0.582 175.729 176.094 0.362 0.000 1.061 119 V CA -0.442 62.034 62.300 0.293 0.000 0.913 119 V CB 2.274 34.222 31.823 0.209 0.000 1.005 119 V HN 0.642 nan 8.190 nan 0.000 0.428 120 F N 2.381 122.444 119.950 0.189 0.000 2.662 120 F HA 0.989 5.516 4.527 -0.000 0.000 0.312 120 F C -0.055 175.869 175.800 0.206 0.000 1.113 120 F CA -0.620 57.504 58.000 0.206 0.000 0.951 120 F CB 1.343 40.525 39.000 0.305 0.000 1.344 120 F HN 0.665 nan 8.300 nan 0.000 0.462 121 G N 0.113 109.049 108.800 0.227 0.000 3.108 121 G HA2 0.661 4.621 3.960 -0.000 0.000 0.268 121 G HA3 0.661 4.621 3.960 -0.000 0.000 0.268 121 G C -2.030 173.071 174.900 0.334 0.000 1.361 121 G CA -1.206 43.967 45.100 0.121 0.000 1.047 121 G HN 0.707 nan 8.290 nan 0.000 0.540 122 V N 0.301 120.342 119.914 0.211 0.000 2.487 122 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 122 V C 1.318 177.566 176.094 0.257 0.000 1.028 122 V CA 0.135 62.574 62.300 0.232 0.000 0.860 122 V CB 1.432 33.346 31.823 0.151 0.000 0.991 122 V HN 1.042 nan 8.190 nan 0.000 0.427 123 T N 0.217 114.923 114.554 0.254 0.000 2.942 123 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 123 T C 0.481 175.437 174.700 0.427 0.000 1.062 123 T CA 0.189 62.507 62.100 0.363 0.000 1.139 123 T CB -0.328 68.745 68.868 0.342 0.000 0.883 123 T HN 0.607 nan 8.240 nan 0.000 0.468 124 D N 1.906 122.339 120.400 0.055 0.000 2.836 124 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 124 D C -0.873 175.403 176.300 -0.041 0.000 1.094 124 D CA 0.743 54.563 54.000 -0.300 0.000 0.820 124 D CB -0.101 40.551 40.800 -0.247 0.000 1.171 124 D HN 0.378 nan 8.370 nan 0.000 0.507 125 Y N 1.322 121.476 120.300 -0.243 0.000 2.326 125 Y HA 0.269 4.819 4.550 -0.000 0.000 0.337 125 Y C 1.125 177.008 175.900 -0.028 0.000 1.023 125 Y CA -0.559 57.548 58.100 0.012 0.000 1.143 125 Y CB 1.490 40.078 38.460 0.214 0.000 1.183 125 Y HN 0.210 nan 8.280 nan 0.000 0.485 126 V N 2.377 122.349 119.914 0.097 0.000 3.635 126 V HA 0.383 4.503 4.120 -0.000 0.000 0.266 126 V C 0.758 176.901 176.094 0.082 0.000 1.316 126 V CA 1.027 63.368 62.300 0.070 0.000 1.060 126 V CB 0.308 32.173 31.823 0.070 0.000 0.820 126 V HN 0.862 nan 8.190 nan 0.000 0.447 127 G N -1.690 107.200 108.800 0.150 0.000 2.766 127 G HA2 0.355 4.314 3.960 -0.000 0.000 0.288 127 G HA3 0.355 4.314 3.960 -0.000 0.000 0.288 127 G C 0.138 175.173 174.900 0.225 0.000 1.408 127 G CA -0.268 44.907 45.100 0.125 0.000 0.852 127 G HN -0.229 nan 8.290 nan 0.000 0.487 128 K N -0.314 120.187 120.400 0.169 0.000 2.044 128 K HA -0.056 4.263 4.320 -0.000 0.000 0.210 128 K C 0.802 177.573 176.600 0.284 0.000 1.049 128 K CA 1.154 57.555 56.287 0.190 0.000 0.927 128 K CB -0.074 32.487 32.500 0.101 0.000 0.713 128 K HN 0.373 nan 8.250 nan 0.000 0.443 129 K N -0.520 120.007 120.400 0.212 0.000 3.167 129 K HA 0.179 4.499 4.320 -0.000 0.000 0.208 129 K C -0.891 175.754 176.600 0.075 0.000 1.159 129 K CA -0.226 56.167 56.287 0.176 0.000 1.018 129 K CB 0.258 32.806 32.500 0.078 0.000 0.927 129 K HN -0.081 nan 8.250 nan 0.000 0.476 130 F N 0.351 120.196 119.950 -0.174 0.000 2.617 130 F HA 0.301 4.828 4.527 -0.000 0.000 0.325 130 F C -0.235 175.260 175.800 -0.509 0.000 1.179 130 F CA -0.294 57.526 58.000 -0.300 0.000 0.965 130 F CB 2.023 40.920 39.000 -0.172 0.000 1.232 130 F HN -0.057 nan 8.300 nan 0.000 0.461 131 T N 4.542 118.559 114.554 -0.895 0.000 2.618 131 T HA 0.664 5.014 4.350 -0.000 0.000 0.293 131 T C -1.759 172.572 174.700 -0.615 0.000 1.093 131 T CA -0.573 61.045 62.100 -0.804 0.000 1.061 131 T CB 1.256 69.317 68.868 -1.345 0.000 1.498 131 T HN 0.527 nan 8.240 nan 0.000 0.494 132 L N 1.565 122.530 121.223 -0.430 0.000 2.625 132 L HA 0.500 4.840 4.340 -0.000 0.000 0.295 132 L C 0.310 177.130 176.870 -0.084 0.000 1.368 132 L CA -0.488 54.231 54.840 -0.201 0.000 0.685 132 L CB -1.714 40.298 42.059 -0.079 0.000 1.012 132 L HN 0.608 nan 8.230 nan 0.000 0.523 133 H N 0.313 119.232 119.070 -0.252 0.000 2.423 133 H HA 0.054 4.609 4.556 -0.000 0.000 0.297 133 H C 0.656 175.553 175.328 -0.718 0.000 1.075 133 H CA 1.965 57.741 56.048 -0.452 0.000 1.342 133 H CB 0.022 29.434 29.762 -0.585 0.000 1.395 133 H HN 0.576 nan 8.280 nan 0.000 0.530 134 Y N -0.637 119.747 120.300 0.139 0.000 2.531 134 Y HA 0.440 4.990 4.550 -0.000 0.000 0.249 134 Y C 1.203 177.121 175.900 0.029 0.000 1.168 134 Y CA 0.190 58.335 58.100 0.075 0.000 1.226 134 Y CB 1.121 39.618 38.460 0.061 0.000 1.177 134 Y HN 0.246 nan 8.280 nan 0.000 0.527 135 G N 0.186 109.023 108.800 0.062 0.000 2.347 135 G HA2 0.327 4.287 3.960 -0.000 0.000 0.477 135 G HA3 0.327 4.287 3.960 -0.000 0.000 0.477 135 G C -1.474 173.470 174.900 0.075 0.000 1.349 135 G CA -0.775 44.361 45.100 0.061 0.000 1.000 135 G HN 0.285 nan 8.290 nan 0.000 0.605 136 A N -0.691 122.201 122.820 0.120 0.000 2.366 136 A HA 0.802 5.122 4.320 -0.000 0.000 0.272 136 A C 0.634 178.309 177.584 0.152 0.000 1.135 136 A CA 0.334 52.438 52.037 0.113 0.000 0.804 136 A CB 0.416 19.463 19.000 0.078 0.000 1.064 136 A HN 2.306 nan 8.150 nan 0.000 0.499 137 V N 0.842 120.832 119.914 0.127 0.000 2.735 137 V HA 0.896 5.016 4.120 -0.000 0.000 0.310 137 V C -0.602 175.599 176.094 0.178 0.000 1.061 137 V CA -0.728 61.640 62.300 0.112 0.000 0.913 137 V CB 1.333 33.208 31.823 0.086 0.000 1.005 137 V HN 0.763 nan 8.190 nan 0.000 0.428 138 V N 2.131 122.023 119.914 -0.036 0.000 2.932 138 V HA 0.826 4.946 4.120 -0.000 0.000 0.307 138 V C 0.282 176.031 176.094 -0.575 0.000 1.147 138 V CA -0.280 61.930 62.300 -0.150 0.000 0.951 138 V CB 2.051 33.916 31.823 0.071 0.000 1.031 138 V HN 1.423 nan 8.190 nan 0.000 0.426 139 A N 2.727 124.945 122.820 -1.004 0.000 2.343 139 A HA 0.801 5.121 4.320 -0.000 0.000 0.305 139 A C 0.896 178.304 177.584 -0.293 0.000 1.308 139 A CA 0.684 52.270 52.037 -0.751 0.000 0.949 139 A CB -0.355 17.978 19.000 -1.112 0.000 1.148 139 A HN 2.380 nan 8.150 nan 0.000 0.545 140 G N 1.452 110.141 108.800 -0.186 0.000 2.499 140 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.232 140 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.232 140 G C -0.021 174.849 174.900 -0.049 0.000 1.251 140 G CA 0.072 45.120 45.100 -0.086 0.000 0.917 140 G HN 0.991 nan 8.290 nan 0.000 0.580 141 E N 2.205 122.391 120.200 -0.024 0.000 2.338 141 E HA 0.384 4.734 4.350 -0.000 0.000 0.272 141 E C -1.946 174.652 176.600 -0.003 0.000 1.029 141 E CA -1.522 54.869 56.400 -0.015 0.000 0.872 141 E CB 0.894 30.585 29.700 -0.013 0.000 1.015 141 E HN 0.259 nan 8.360 nan 0.000 0.417 142 P HA 0.060 nan 4.420 nan 0.000 0.270 142 P C -0.520 176.768 177.300 -0.020 0.000 1.242 142 P CA 0.360 63.459 63.100 -0.001 0.000 0.768 142 P CB 0.868 32.560 31.700 -0.014 0.000 0.820 143 R N 1.351 121.840 120.500 -0.018 0.000 2.320 143 R HA 0.088 4.428 4.340 -0.000 0.000 0.193 143 R C 1.003 177.276 176.300 -0.046 0.000 0.885 143 R CA 0.305 56.390 56.100 -0.025 0.000 1.085 143 R CB 0.081 30.376 30.300 -0.007 0.000 1.253 143 R HN 0.552 nan 8.270 nan 0.000 0.636 144 S N 0.149 115.809 115.700 -0.066 0.000 2.614 144 S HA 0.072 4.542 4.470 -0.000 0.000 0.265 144 S C 0.950 175.469 174.600 -0.134 0.000 1.303 144 S CA -0.546 57.592 58.200 -0.103 0.000 1.000 144 S CB 1.663 64.780 63.200 -0.139 0.000 0.935 144 S HN 0.225 nan 8.310 nan 0.000 0.551 145 E N 0.997 121.121 120.200 -0.128 0.000 2.085 145 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 145 E C 2.038 178.541 176.600 -0.162 0.000 0.994 145 E CA 1.727 58.057 56.400 -0.118 0.000 0.801 145 E CB -0.156 29.489 29.700 -0.091 0.000 0.743 145 E HN 0.936 nan 8.360 nan 0.000 0.453 146 E N 0.263 120.309 120.200 -0.257 0.000 2.106 146 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 146 E C 1.827 178.129 176.600 -0.497 0.000 0.984 146 E CA 1.059 57.234 56.400 -0.374 0.000 0.806 146 E CB -0.232 29.152 29.700 -0.526 0.000 0.750 146 E HN 0.291 nan 8.360 nan 0.000 0.458 147 E N 1.384 121.255 120.200 -0.549 0.000 2.051 147 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 147 E C 2.054 178.608 176.600 -0.076 0.000 0.991 147 E CA 1.234 57.464 56.400 -0.284 0.000 0.799 147 E CB 0.008 29.622 29.700 -0.143 0.000 0.748 147 E HN 0.224 nan 8.360 nan 0.000 0.449 148 K N 0.537 120.877 120.400 -0.101 0.000 2.097 148 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 148 K C 2.126 178.688 176.600 -0.064 0.000 1.049 148 K CA 1.224 57.467 56.287 -0.073 0.000 0.933 148 K CB 0.016 32.472 32.500 -0.074 0.000 0.717 148 K HN -0.062 nan 8.250 nan 0.000 0.442 149 E N 0.902 121.061 120.200 -0.067 0.000 2.216 149 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 149 E C 1.670 178.262 176.600 -0.012 0.000 0.988 149 E CA 1.017 57.388 56.400 -0.047 0.000 0.834 149 E CB -0.048 29.621 29.700 -0.052 0.000 0.772 149 E HN 0.269 nan 8.360 nan 0.000 0.479 150 A N 0.011 122.862 122.820 0.050 0.000 1.877 150 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 150 A C 2.540 180.139 177.584 0.024 0.000 1.186 150 A CA 1.566 53.670 52.037 0.112 0.000 0.620 150 A CB -1.117 18.094 19.000 0.352 0.000 0.822 150 A HN 0.486 nan 8.150 nan 0.000 0.443 151 C N -0.927 118.365 119.300 -0.013 0.000 2.413 151 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 151 C C 2.873 177.782 174.990 -0.135 0.000 1.228 151 C CA 1.225 60.169 59.018 -0.122 0.000 1.731 151 C CB -1.401 26.244 27.740 -0.158 0.000 2.042 151 C HN 0.605 nan 8.230 nan 0.000 0.468 152 R N 0.290 120.732 120.500 -0.096 0.000 2.081 152 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 152 R C 2.373 178.629 176.300 -0.072 0.000 1.131 152 R CA 1.485 57.533 56.100 -0.086 0.000 0.960 152 R CB -0.381 29.876 30.300 -0.071 0.000 0.856 152 R HN 0.374 nan 8.270 nan 0.000 0.436 153 R N 1.180 121.645 120.500 -0.059 0.000 2.092 153 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 153 R C 2.040 178.316 176.300 -0.040 0.000 1.119 153 R CA 1.023 57.088 56.100 -0.057 0.000 0.970 153 R CB -0.667 29.604 30.300 -0.050 0.000 0.864 153 R HN 0.152 nan 8.270 nan 0.000 0.440 154 L N -0.293 120.917 121.223 -0.022 0.000 2.012 154 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 154 L C 2.085 178.977 176.870 0.038 0.000 1.073 154 L CA 2.440 57.293 54.840 0.021 0.000 0.748 154 L CB -1.076 40.974 42.059 -0.016 0.000 0.891 154 L HN 0.334 nan 8.230 nan 0.000 0.431 155 G N -1.363 107.423 108.800 -0.023 0.000 2.422 155 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 155 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 155 G C 1.772 176.662 174.900 -0.017 0.000 1.140 155 G CA 0.311 45.407 45.100 -0.007 0.000 0.775 155 G HN 0.188 nan 8.290 nan 0.000 0.545 156 R N 0.454 120.920 120.500 -0.057 0.000 2.070 156 R HA -0.008 4.332 4.340 -0.000 0.000 0.233 156 R C 2.596 178.793 176.300 -0.171 0.000 1.137 156 R CA 1.364 57.404 56.100 -0.099 0.000 0.945 156 R CB -0.476 29.759 30.300 -0.109 0.000 0.845 156 R HN 0.226 nan 8.270 nan 0.000 0.430 157 R N 1.090 121.463 120.500 -0.212 0.000 2.096 157 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 157 R C 2.307 178.270 176.300 -0.561 0.000 1.127 157 R CA 1.122 56.927 56.100 -0.492 0.000 0.968 157 R CB -0.952 29.117 30.300 -0.385 0.000 0.861 157 R HN 0.274 nan 8.270 nan 0.000 0.440 158 L N -0.494 120.690 121.223 -0.064 0.000 1.989 158 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 158 L C 2.053 178.940 176.870 0.029 0.000 1.071 158 L CA 1.946 56.878 54.840 0.153 0.000 0.749 158 L CB -0.712 41.531 42.059 0.308 0.000 0.890 158 L HN 0.379 nan 8.230 nan 0.000 0.431 159 A N -0.494 122.318 122.820 -0.014 0.000 1.940 159 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 159 A C 1.999 179.544 177.584 -0.064 0.000 1.176 159 A CA 1.932 53.954 52.037 -0.025 0.000 0.631 159 A CB -0.512 18.469 19.000 -0.032 0.000 0.814 159 A HN 0.596 nan 8.150 nan 0.000 0.446 160 E N -1.256 118.843 120.200 -0.169 0.000 2.072 160 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 160 E C 1.883 178.446 176.600 -0.062 0.000 0.985 160 E CA 1.188 57.459 56.400 -0.215 0.000 0.801 160 E CB -0.227 29.220 29.700 -0.422 0.000 0.750 160 E HN 0.881 nan 8.360 nan 0.000 0.452 161 W N 0.276 121.487 121.300 -0.149 0.000 2.381 161 W HA -0.157 4.503 4.660 -0.000 0.000 0.301 161 W C 2.216 178.729 176.519 -0.010 0.000 1.205 161 W CA -0.165 57.123 57.345 -0.095 0.000 1.285 161 W CB -0.148 29.232 29.460 -0.133 0.000 1.133 161 W HN -0.059 nan 8.180 nan 0.000 0.521 162 V N 0.880 120.919 119.914 0.210 0.000 2.332 162 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 162 V C 2.330 178.447 176.094 0.040 0.000 1.055 162 V CA 2.116 64.479 62.300 0.105 0.000 1.038 162 V CB -1.353 30.495 31.823 0.041 0.000 0.651 162 V HN 0.254 nan 8.190 nan 0.000 0.450 163 A N -0.169 122.652 122.820 0.001 0.000 1.873 163 A HA -0.137 4.182 4.320 -0.000 0.000 0.215 163 A C 2.131 179.669 177.584 -0.077 0.000 1.186 163 A CA 1.895 53.909 52.037 -0.039 0.000 0.616 163 A CB -0.487 18.480 19.000 -0.053 0.000 0.823 163 A HN 0.503 nan 8.150 nan 0.000 0.442 164 I N -1.942 118.539 120.570 -0.149 0.000 2.252 164 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 164 I C 2.092 177.988 176.117 -0.367 0.000 1.102 164 I CA 1.326 62.423 61.300 -0.338 0.000 1.385 164 I CB -0.285 37.369 38.000 -0.577 0.000 1.064 164 I HN 0.331 nan 8.210 nan 0.000 0.414 165 F N -0.975 118.988 119.950 0.021 0.000 2.530 165 F HA 0.026 4.553 4.527 -0.000 0.000 0.292 165 F C 2.082 177.864 175.800 -0.030 0.000 1.109 165 F CA 0.216 58.199 58.000 -0.028 0.000 1.450 165 F CB -0.024 38.934 39.000 -0.070 0.000 1.114 165 F HN -0.212 nan 8.300 nan 0.000 0.560 166 V N -1.329 118.654 119.914 0.115 0.000 2.690 166 V HA -0.029 4.091 4.120 -0.000 0.000 0.240 166 V C 0.843 176.942 176.094 0.008 0.000 1.078 166 V CA 0.986 63.314 62.300 0.045 0.000 1.102 166 V CB -0.139 31.692 31.823 0.012 0.000 0.800 166 V HN 0.097 nan 8.190 nan 0.000 0.479 167 D N 0.330 120.725 120.400 -0.008 0.000 2.395 167 D HA 0.259 4.899 4.640 -0.000 0.000 0.226 167 D C 1.752 178.036 176.300 -0.026 0.000 1.146 167 D CA 0.954 54.941 54.000 -0.022 0.000 0.830 167 D CB 0.600 41.381 40.800 -0.030 0.000 0.958 167 D HN 0.472 nan 8.370 nan 0.000 0.501 168 G N 2.607 111.393 108.800 -0.024 0.000 2.270 168 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.268 168 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.268 168 G C 0.702 175.574 174.900 -0.047 0.000 0.982 168 G CA 0.125 45.208 45.100 -0.028 0.000 0.628 168 G HN 0.483 nan 8.290 nan 0.000 0.544 169 R N 0.874 121.340 120.500 -0.057 0.000 3.572 169 R HA 0.230 4.570 4.340 -0.000 0.000 0.186 169 R C 1.430 177.682 176.300 -0.080 0.000 1.727 169 R CA 0.818 56.883 56.100 -0.059 0.000 1.267 169 R CB -0.340 29.930 30.300 -0.051 0.000 1.318 169 R HN 0.624 nan 8.270 nan 0.000 0.718 170 K N 1.036 121.392 120.400 -0.073 0.000 2.432 170 K HA -0.125 4.195 4.320 -0.000 0.000 0.196 170 K C 1.444 178.011 176.600 -0.055 0.000 1.038 170 K CA 0.784 57.022 56.287 -0.083 0.000 0.986 170 K CB 0.154 32.618 32.500 -0.060 0.000 0.782 170 K HN 0.458 nan 8.250 nan 0.000 0.485 171 E N 1.630 121.806 120.200 -0.041 0.000 2.209 171 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 171 E C 1.753 178.337 176.600 -0.027 0.000 0.993 171 E CA 0.957 57.341 56.400 -0.027 0.000 0.819 171 E CB -0.310 29.376 29.700 -0.023 0.000 0.745 171 E HN 0.335 nan 8.360 nan 0.000 0.477 172 L N 0.956 122.155 121.223 -0.041 0.000 2.217 172 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 172 L C 2.399 179.260 176.870 -0.015 0.000 1.107 172 L CA 0.884 55.700 54.840 -0.039 0.000 0.783 172 L CB -0.585 41.438 42.059 -0.061 0.000 0.919 172 L HN 0.173 nan 8.230 nan 0.000 0.442 173 L N -0.763 120.454 121.223 -0.010 0.000 1.970 173 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 173 L C 2.521 179.428 176.870 0.062 0.000 1.071 173 L CA 2.002 56.869 54.840 0.045 0.000 0.751 173 L CB -0.206 41.854 42.059 0.002 0.000 0.889 173 L HN 0.317 nan 8.230 nan 0.000 0.432 174 E N 0.223 120.443 120.200 0.033 0.000 2.106 174 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 174 E C 2.096 178.715 176.600 0.032 0.000 0.984 174 E CA 1.428 57.849 56.400 0.035 0.000 0.806 174 E CB 0.045 29.757 29.700 0.021 0.000 0.750 174 E HN 0.248 nan 8.360 nan 0.000 0.458 175 K N -0.230 120.179 120.400 0.017 0.000 2.057 175 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 175 K C 2.119 178.727 176.600 0.013 0.000 1.049 175 K CA 1.610 57.902 56.287 0.009 0.000 0.931 175 K CB -0.186 32.310 32.500 -0.008 0.000 0.714 175 K HN 0.180 nan 8.250 nan 0.000 0.440 176 I N 0.170 120.746 120.570 0.010 0.000 2.133 176 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 176 I C 2.318 178.473 176.117 0.064 0.000 1.074 176 I CA 1.149 62.453 61.300 0.005 0.000 1.342 176 I CB -0.209 37.771 38.000 -0.033 0.000 1.053 176 I HN 0.070 nan 8.210 nan 0.000 0.404 177 R N 0.972 121.532 120.500 0.101 0.000 2.153 177 R HA -0.176 4.164 4.340 -0.000 0.000 0.252 177 R C 1.589 177.955 176.300 0.111 0.000 1.158 177 R CA 1.372 57.546 56.100 0.124 0.000 0.975 177 R CB -0.030 30.337 30.300 0.111 0.000 0.871 177 R HN 0.264 nan 8.270 nan 0.000 0.450 178 K N 0.076 120.524 120.400 0.081 0.000 2.373 178 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 178 K C -0.378 176.269 176.600 0.078 0.000 1.025 178 K CA -0.078 56.254 56.287 0.074 0.000 1.115 178 K CB 0.518 33.046 32.500 0.047 0.000 0.858 178 K HN 0.062 nan 8.250 nan 0.000 0.525 179 D N 2.635 123.082 120.400 0.079 0.000 2.358 179 D HA 0.049 4.688 4.640 -0.000 0.000 0.258 179 D C -1.696 174.664 176.300 0.101 0.000 1.223 179 D CA -1.936 52.100 54.000 0.060 0.000 0.886 179 D CB 1.488 42.300 40.800 0.020 0.000 1.120 179 D HN -0.105 nan 8.370 nan 0.000 0.482 180 P HA -0.001 nan 4.420 nan 0.000 0.223 180 P C 0.987 178.354 177.300 0.112 0.000 1.151 180 P CA 0.655 63.831 63.100 0.126 0.000 0.787 180 P CB 0.128 31.875 31.700 0.078 0.000 0.788 181 A N 0.551 123.399 122.820 0.046 0.000 2.024 181 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 181 A C 2.140 179.693 177.584 -0.052 0.000 1.164 181 A CA 1.209 53.249 52.037 0.005 0.000 0.643 181 A CB -1.062 17.928 19.000 -0.017 0.000 0.806 181 A HN 0.125 nan 8.150 nan 0.000 0.451 182 R N -1.974 118.458 120.500 -0.112 0.000 2.293 182 R HA -0.026 4.314 4.340 -0.000 0.000 0.219 182 R C -0.743 175.074 176.300 -0.804 0.000 1.091 182 R CA 0.563 56.410 56.100 -0.420 0.000 1.004 182 R CB -0.171 29.844 30.300 -0.476 0.000 0.865 182 R HN 0.518 nan 8.270 nan 0.000 0.469 183 F N -0.074 119.922 119.950 0.076 0.000 2.646 183 F HA 0.262 4.789 4.527 -0.000 0.000 0.364 183 F C 0.141 175.982 175.800 0.067 0.000 1.137 183 F CA -0.923 57.130 58.000 0.088 0.000 1.085 183 F CB 1.054 40.073 39.000 0.032 0.000 1.331 183 F HN -0.351 nan 8.300 nan 0.000 0.472 184 V N 0.000 120.023 119.914 0.182 0.000 2.409 184 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 184 V CA 0.000 62.383 62.300 0.138 0.000 1.235 184 V CB 0.000 31.884 31.823 0.102 0.000 1.184 184 V HN 0.000 nan 8.190 nan 0.000 0.556