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 3n8k_1_O DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 I N 2.322 122.893 120.570 0.002 0.000 2.354 4 I HA 0.771 4.941 4.170 0.000 0.000 0.292 4 I C 0.181 176.299 176.117 0.002 0.000 0.989 4 I CA -1.161 60.138 61.300 -0.002 0.000 1.188 4 I CB 1.650 39.648 38.000 -0.004 0.000 1.342 4 I HN 0.458 nan 8.210 nan 0.000 0.457 5 V N 6.017 125.930 119.914 -0.003 0.000 2.448 5 V HA 0.417 4.537 4.120 0.000 0.000 0.295 5 V C -0.218 175.867 176.094 -0.015 0.000 1.025 5 V CA -0.820 61.483 62.300 0.004 0.000 0.859 5 V CB 1.539 33.372 31.823 0.017 0.000 0.988 5 V HN 0.640 nan 8.190 nan 0.000 0.431 6 N N 3.166 121.858 118.700 -0.015 0.000 2.455 6 N HA 0.467 5.207 4.740 0.000 0.000 0.280 6 N C -0.779 174.711 175.510 -0.033 0.000 1.055 6 N CA -0.233 52.789 53.050 -0.046 0.000 0.961 6 N CB 2.293 40.754 38.487 -0.045 0.000 1.121 6 N HN 0.395 nan 8.380 nan 0.000 0.476 7 V N 4.010 123.881 119.914 -0.071 0.000 2.378 7 V HA 0.479 4.599 4.120 0.000 0.000 0.288 7 V C 0.173 176.219 176.094 -0.080 0.000 1.016 7 V CA -0.603 61.675 62.300 -0.037 0.000 0.840 7 V CB 0.835 32.621 31.823 -0.060 0.000 0.994 7 V HN 0.475 nan 8.190 nan 0.000 0.431 8 I N 4.925 125.492 120.570 -0.004 0.000 2.436 8 I HA 0.502 4.672 4.170 0.000 0.000 0.289 8 I C -0.488 175.681 176.117 0.087 0.000 1.010 8 I CA -0.456 60.851 61.300 0.012 0.000 1.098 8 I CB 1.929 39.977 38.000 0.081 0.000 1.266 8 I HN 0.480 nan 8.210 nan 0.000 0.434 9 N N 4.084 122.839 118.700 0.092 0.000 2.372 9 N HA 0.471 5.211 4.740 0.000 0.000 0.291 9 N C 0.051 175.616 175.510 0.092 0.000 1.024 9 N CA -0.259 52.852 53.050 0.101 0.000 0.873 9 N CB 2.445 40.991 38.487 0.098 0.000 1.206 9 N HN 0.778 nan 8.380 nan 0.000 0.486 10 G N 1.311 110.147 108.800 0.060 0.000 2.508 10 G HA2 0.316 4.276 3.960 0.000 0.000 0.278 10 G HA3 0.316 4.276 3.960 0.000 0.000 0.278 10 G C -2.444 172.462 174.900 0.010 0.000 1.389 10 G CA -0.867 44.258 45.100 0.042 0.000 1.050 10 G HN 0.309 nan 8.290 nan 0.000 0.522 11 P HA -0.021 nan 4.420 nan 0.000 0.266 11 P C -0.090 177.189 177.300 -0.035 0.000 1.193 11 P CA 0.337 63.428 63.100 -0.016 0.000 0.770 11 P CB 0.497 32.194 31.700 -0.005 0.000 0.836 12 N N -0.270 118.399 118.700 -0.052 0.000 2.961 12 N HA -0.185 4.555 4.740 0.000 0.000 0.223 12 N C 0.923 176.363 175.510 -0.117 0.000 0.866 12 N CA 1.083 54.087 53.050 -0.076 0.000 1.030 12 N CB -1.748 36.697 38.487 -0.069 0.000 1.037 12 N HN 0.402 nan 8.380 nan 0.000 0.608 13 L N 0.478 121.636 121.223 -0.109 0.000 2.478 13 L HA 0.109 4.449 4.340 0.000 0.000 0.223 13 L C 2.293 179.074 176.870 -0.149 0.000 1.140 13 L CA 1.126 55.906 54.840 -0.100 0.000 0.842 13 L CB -0.111 41.932 42.059 -0.027 0.000 0.953 13 L HN 0.293 nan 8.230 nan 0.000 0.452 14 G N -0.724 107.942 108.800 -0.224 0.000 2.813 14 G HA2 -0.096 3.864 3.960 0.000 0.000 0.209 14 G HA3 -0.096 3.864 3.960 0.000 0.000 0.209 14 G C 1.457 176.287 174.900 -0.116 0.000 1.150 14 G CA -0.127 44.798 45.100 -0.292 0.000 0.785 14 G HN 0.132 nan 8.290 nan 0.000 0.535 15 R N -0.031 120.419 120.500 -0.083 0.000 2.466 15 R HA 0.291 4.631 4.340 0.000 0.000 0.279 15 R C 0.328 176.613 176.300 -0.025 0.000 0.976 15 R CA -0.397 55.677 56.100 -0.044 0.000 1.081 15 R CB -0.229 30.044 30.300 -0.044 0.000 1.215 15 R HN 0.297 nan 8.270 nan 0.000 0.546 16 L N -0.110 121.106 121.223 -0.013 0.000 2.483 16 L HA 0.020 4.360 4.340 0.000 0.000 0.276 16 L C 1.558 178.453 176.870 0.041 0.000 1.213 16 L CA 1.220 56.070 54.840 0.017 0.000 0.843 16 L CB 0.461 42.551 42.059 0.051 0.000 1.107 16 L HN 0.498 nan 8.230 nan 0.000 0.487 17 G N 2.288 111.123 108.800 0.057 0.000 2.490 17 G HA2 -0.282 3.678 3.960 0.000 0.000 0.214 17 G HA3 -0.282 3.678 3.960 0.000 0.000 0.214 17 G C 0.941 175.874 174.900 0.055 0.000 1.151 17 G CA 0.308 45.441 45.100 0.055 0.000 0.684 17 G HN 0.716 nan 8.290 nan 0.000 0.518 18 R N 0.310 120.838 120.500 0.047 0.000 2.397 18 R HA 0.432 4.772 4.340 0.000 0.000 0.241 18 R C 0.845 177.181 176.300 0.060 0.000 0.914 18 R CA -0.453 55.675 56.100 0.047 0.000 1.071 18 R CB 0.377 30.696 30.300 0.032 0.000 1.116 18 R HN 0.215 nan 8.270 nan 0.000 0.524 19 R N 2.956 123.495 120.500 0.066 0.000 2.248 19 R HA 0.047 4.387 4.340 0.000 0.000 0.328 19 R C -0.557 175.877 176.300 0.224 0.000 1.067 19 R CA 0.024 56.182 56.100 0.096 0.000 0.924 19 R CB 0.560 30.851 30.300 -0.015 0.000 1.013 19 R HN 0.335 nan 8.270 nan 0.000 0.454 20 E N 3.234 123.562 120.200 0.213 0.000 1.477 20 E HA -0.205 4.145 4.350 0.000 0.000 0.193 20 E C -1.794 174.913 176.600 0.179 0.000 1.137 20 E CA -0.357 56.160 56.400 0.196 0.000 0.566 20 E CB -0.298 29.532 29.700 0.216 0.000 1.013 20 E HN 0.438 nan 8.360 nan 0.000 0.267 21 P HA -0.237 nan 4.420 nan 0.000 0.219 21 P C 1.282 178.614 177.300 0.054 0.000 1.146 21 P CA 1.610 64.768 63.100 0.097 0.000 0.808 21 P CB 0.202 31.942 31.700 0.067 0.000 0.779 22 A N -0.468 122.365 122.820 0.022 0.000 1.933 22 A HA -0.149 4.171 4.320 0.000 0.000 0.218 22 A C 2.103 179.652 177.584 -0.059 0.000 1.175 22 A CA 2.409 54.438 52.037 -0.014 0.000 0.628 22 A CB -1.467 17.520 19.000 -0.020 0.000 0.814 22 A HN 0.228 nan 8.150 nan 0.000 0.444 23 V N -5.901 113.934 119.914 -0.131 0.000 3.379 23 V HA 0.190 4.310 4.120 0.000 0.000 0.249 23 V C 1.888 177.802 176.094 -0.301 0.000 1.184 23 V CA 0.614 62.746 62.300 -0.280 0.000 1.106 23 V CB -0.975 30.562 31.823 -0.476 0.000 0.826 23 V HN 0.484 nan 8.190 nan 0.000 0.465 24 Y N 1.947 122.274 120.300 0.045 0.000 2.507 24 Y HA 0.640 5.190 4.550 0.000 0.000 0.263 24 Y C 1.568 177.502 175.900 0.057 0.000 1.093 24 Y CA 0.484 58.620 58.100 0.059 0.000 1.285 24 Y CB 0.766 39.266 38.460 0.067 0.000 1.115 24 Y HN 0.531 nan 8.280 nan 0.000 0.533 25 G N -0.108 108.794 108.800 0.169 0.000 2.663 25 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 25 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 25 G C 0.460 175.424 174.900 0.106 0.000 1.288 25 G CA -0.527 44.642 45.100 0.115 0.000 0.836 25 G HN 0.413 nan 8.290 nan 0.000 0.584 26 G N -0.653 108.191 108.800 0.073 0.000 3.371 26 G HA2 0.467 4.427 3.960 0.000 0.000 0.248 26 G HA3 0.467 4.427 3.960 0.000 0.000 0.248 26 G C 0.585 175.515 174.900 0.051 0.000 1.161 26 G CA 1.097 46.232 45.100 0.059 0.000 0.796 26 G HN 1.009 nan 8.290 nan 0.000 0.539 27 T N 1.753 116.341 114.554 0.058 0.000 2.771 27 T HA 0.427 4.777 4.350 0.000 0.000 0.291 27 T C 0.799 175.524 174.700 0.042 0.000 0.954 27 T CA -0.283 61.842 62.100 0.042 0.000 1.045 27 T CB 1.399 70.292 68.868 0.040 0.000 0.917 27 T HN 0.276 nan 8.240 nan 0.000 0.484 28 T N 0.043 114.613 114.554 0.028 0.000 2.788 28 T HA 0.141 4.491 4.350 0.000 0.000 0.287 28 T C 1.284 176.003 174.700 0.031 0.000 1.007 28 T CA -0.653 61.470 62.100 0.038 0.000 1.005 28 T CB 0.706 69.593 68.868 0.031 0.000 1.012 28 T HN 0.703 nan 8.240 nan 0.000 0.530 29 H N 0.433 119.480 119.070 -0.039 0.000 2.389 29 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 29 H C 1.092 176.376 175.328 -0.072 0.000 1.081 29 H CA 2.063 58.071 56.048 -0.067 0.000 1.345 29 H CB -0.105 29.620 29.762 -0.062 0.000 1.393 29 H HN 0.674 nan 8.280 nan 0.000 0.520 30 D N 0.561 120.940 120.400 -0.035 0.000 2.144 30 D HA -0.114 4.526 4.640 0.000 0.000 0.199 30 D C 2.127 178.357 176.300 -0.117 0.000 0.984 30 D CA 0.925 54.877 54.000 -0.079 0.000 0.834 30 D CB -0.201 40.596 40.800 -0.005 0.000 0.955 30 D HN 0.581 nan 8.370 nan 0.000 0.465 31 E N -0.301 119.847 120.200 -0.086 0.000 2.152 31 E HA -0.111 4.239 4.350 0.000 0.000 0.192 31 E C 1.949 178.478 176.600 -0.119 0.000 0.983 31 E CA 0.146 56.499 56.400 -0.077 0.000 0.818 31 E CB 0.017 29.694 29.700 -0.039 0.000 0.758 31 E HN 0.124 nan 8.360 nan 0.000 0.467 32 L N 0.590 121.705 121.223 -0.179 0.000 2.093 32 L HA -0.130 4.210 4.340 0.000 0.000 0.208 32 L C 2.120 178.805 176.870 -0.309 0.000 1.085 32 L CA 1.281 55.974 54.840 -0.245 0.000 0.755 32 L CB -0.260 41.610 42.059 -0.314 0.000 0.904 32 L HN -0.077 nan 8.230 nan 0.000 0.435 33 V N 0.253 119.940 119.914 -0.377 0.000 2.332 33 V HA -0.304 3.816 4.120 0.000 0.000 0.248 33 V C 2.806 178.788 176.094 -0.186 0.000 1.055 33 V CA 1.736 63.847 62.300 -0.314 0.000 1.038 33 V CB -1.398 30.241 31.823 -0.306 0.000 0.651 33 V HN 0.613 nan 8.190 nan 0.000 0.450 34 A N -0.673 122.060 122.820 -0.145 0.000 1.969 34 A HA -0.089 4.231 4.320 0.000 0.000 0.218 34 A C 2.204 179.740 177.584 -0.079 0.000 1.169 34 A CA 1.480 53.461 52.037 -0.094 0.000 0.635 34 A CB -0.439 18.519 19.000 -0.071 0.000 0.810 34 A HN 0.503 nan 8.150 nan 0.000 0.445 35 L N -0.691 120.480 121.223 -0.087 0.000 2.109 35 L HA -0.110 4.230 4.340 0.000 0.000 0.207 35 L C 2.375 179.212 176.870 -0.055 0.000 1.086 35 L CA 0.999 55.804 54.840 -0.059 0.000 0.760 35 L CB -0.345 41.685 42.059 -0.050 0.000 0.910 35 L HN 0.376 nan 8.230 nan 0.000 0.437 36 I N -0.580 119.938 120.570 -0.087 0.000 2.286 36 I HA -0.232 3.938 4.170 0.000 0.000 0.245 36 I C 2.333 178.417 176.117 -0.056 0.000 1.104 36 I CA 1.141 62.398 61.300 -0.070 0.000 1.397 36 I CB -0.219 37.710 38.000 -0.120 0.000 1.072 36 I HN 0.234 nan 8.210 nan 0.000 0.417 37 E N 0.645 120.802 120.200 -0.071 0.000 2.110 37 E HA -0.205 4.145 4.350 0.000 0.000 0.193 37 E C 2.352 178.929 176.600 -0.038 0.000 0.988 37 E CA 0.991 57.358 56.400 -0.056 0.000 0.804 37 E CB -0.009 29.652 29.700 -0.064 0.000 0.745 37 E HN 0.399 nan 8.360 nan 0.000 0.458 38 R N 0.403 120.882 120.500 -0.036 0.000 2.073 38 R HA -0.119 4.221 4.340 0.000 0.000 0.229 38 R C 2.266 178.557 176.300 -0.015 0.000 1.120 38 R CA 1.134 57.220 56.100 -0.024 0.000 0.967 38 R CB -0.081 30.205 30.300 -0.023 0.000 0.862 38 R HN 0.019 nan 8.270 nan 0.000 0.436 39 E N 0.876 121.069 120.200 -0.012 0.000 2.106 39 E HA -0.105 4.245 4.350 0.000 0.000 0.192 39 E C 1.687 178.288 176.600 0.001 0.000 0.984 39 E CA 1.407 57.807 56.400 -0.000 0.000 0.806 39 E CB -0.059 29.647 29.700 0.009 0.000 0.750 39 E HN 0.329 nan 8.360 nan 0.000 0.458 40 A N 0.295 123.112 122.820 -0.005 0.000 2.067 40 A HA 0.046 4.366 4.320 0.000 0.000 0.219 40 A C 2.298 179.878 177.584 -0.006 0.000 1.158 40 A CA 1.516 53.551 52.037 -0.004 0.000 0.661 40 A CB -0.615 18.379 19.000 -0.011 0.000 0.801 40 A HN 0.345 nan 8.150 nan 0.000 0.452 41 A N -0.203 122.611 122.820 -0.010 0.000 1.968 41 A HA -0.043 4.277 4.320 0.000 0.000 0.217 41 A C 1.829 179.409 177.584 -0.007 0.000 1.169 41 A CA 1.637 53.668 52.037 -0.010 0.000 0.638 41 A CB -0.307 18.685 19.000 -0.012 0.000 0.812 41 A HN 0.482 nan 8.150 nan 0.000 0.446 42 E N -0.220 119.977 120.200 -0.004 0.000 2.208 42 E HA 0.012 4.362 4.350 0.000 0.000 0.193 42 E C 1.537 178.136 176.600 -0.002 0.000 0.988 42 E CA 0.659 57.058 56.400 -0.002 0.000 0.828 42 E CB -0.130 29.571 29.700 0.000 0.000 0.763 42 E HN 0.628 nan 8.360 nan 0.000 0.478 43 L N -1.200 120.023 121.223 -0.000 0.000 2.567 43 L HA 0.259 4.599 4.340 0.000 0.000 0.225 43 L C 0.961 177.828 176.870 -0.004 0.000 1.119 43 L CA 0.214 55.054 54.840 -0.000 0.000 0.871 43 L CB 0.154 42.217 42.059 0.007 0.000 1.036 43 L HN 0.237 nan 8.230 nan 0.000 0.459 44 G N 1.239 110.036 108.800 -0.005 0.000 2.248 44 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 44 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 44 G C -0.337 174.559 174.900 -0.007 0.000 1.082 44 G CA -0.040 45.056 45.100 -0.007 0.000 0.863 44 G HN 0.215 nan 8.290 nan 0.000 0.495 45 L N -1.497 119.722 121.223 -0.006 0.000 2.350 45 L HA 0.724 5.064 4.340 0.000 0.000 0.260 45 L C 0.184 177.048 176.870 -0.010 0.000 1.015 45 L CA -1.249 53.588 54.840 -0.005 0.000 0.821 45 L CB 2.245 44.304 42.059 0.000 0.000 1.370 45 L HN 0.099 nan 8.230 nan 0.000 0.416 46 K N 1.001 121.394 120.400 -0.012 0.000 2.182 46 K HA 0.818 5.138 4.320 0.000 0.000 0.262 46 K C -1.235 175.350 176.600 -0.026 0.000 0.957 46 K CA -0.428 55.847 56.287 -0.020 0.000 0.842 46 K CB 1.855 34.343 32.500 -0.020 0.000 1.099 46 K HN 0.713 nan 8.250 nan 0.000 0.438 47 A N 3.377 126.174 122.820 -0.038 0.000 2.353 47 A HA 0.462 4.782 4.320 0.000 0.000 0.299 47 A C -1.325 176.213 177.584 -0.076 0.000 1.089 47 A CA -0.698 51.309 52.037 -0.050 0.000 0.736 47 A CB 1.392 20.365 19.000 -0.045 0.000 1.195 47 A HN 0.436 nan 8.150 nan 0.000 0.447 48 V N 3.445 123.301 119.914 -0.096 0.000 2.347 48 V HA 0.350 4.470 4.120 0.000 0.000 0.280 48 V C -0.191 175.796 176.094 -0.179 0.000 1.021 48 V CA -0.445 61.774 62.300 -0.135 0.000 0.847 48 V CB 1.359 33.093 31.823 -0.149 0.000 0.990 48 V HN 0.622 nan 8.190 nan 0.000 0.444 49 V N 6.773 126.579 119.914 -0.181 0.000 2.350 49 V HA 0.537 4.657 4.120 0.000 0.000 0.276 49 V C 0.158 176.132 176.094 -0.201 0.000 1.028 49 V CA -0.579 61.603 62.300 -0.196 0.000 0.860 49 V CB 1.114 32.804 31.823 -0.222 0.000 0.990 49 V HN 0.820 nan 8.190 nan 0.000 0.453 50 R N 3.420 123.751 120.500 -0.281 0.000 2.621 50 R HA 0.582 4.923 4.340 0.000 0.000 0.292 50 R C -0.955 175.245 176.300 -0.166 0.000 0.969 50 R CA -0.682 55.178 56.100 -0.401 0.000 0.887 50 R CB 2.354 31.936 30.300 -1.195 0.000 1.180 50 R HN 0.601 nan 8.270 nan 0.000 0.450 51 Q N 1.689 121.491 119.800 0.004 0.000 2.356 51 Q HA 0.518 4.859 4.340 0.000 0.000 0.270 51 Q C -1.554 174.560 176.000 0.189 0.000 1.058 51 Q CA -0.258 55.570 55.803 0.042 0.000 0.802 51 Q CB 2.498 31.049 28.738 -0.312 0.000 1.303 51 Q HN 0.608 nan 8.270 nan 0.000 0.444 52 S N 2.284 118.098 115.700 0.191 0.000 2.533 52 S HA 0.329 4.799 4.470 0.000 0.000 0.271 52 S C -0.782 173.836 174.600 0.030 0.000 1.143 52 S CA -0.481 57.788 58.200 0.115 0.000 0.891 52 S CB 1.059 64.315 63.200 0.093 0.000 1.105 52 S HN 0.584 nan 8.310 nan 0.000 0.468 53 D N 1.601 121.996 120.400 -0.009 0.000 2.348 53 D HA 0.135 4.775 4.640 0.000 0.000 0.211 53 D C 0.458 176.738 176.300 -0.033 0.000 0.998 53 D CA 0.557 54.544 54.000 -0.021 0.000 0.873 53 D CB 0.353 41.138 40.800 -0.026 0.000 0.925 53 D HN 0.327 nan 8.370 nan 0.000 0.524 54 S N 0.560 116.228 115.700 -0.054 0.000 2.439 54 S HA 0.048 4.518 4.470 0.000 0.000 0.282 54 S C 1.151 175.692 174.600 -0.099 0.000 1.170 54 S CA -0.527 57.625 58.200 -0.079 0.000 1.054 54 S CB 1.350 64.488 63.200 -0.103 0.000 0.956 54 S HN 0.056 nan 8.310 nan 0.000 0.490 55 E N 4.386 124.541 120.200 -0.075 0.000 2.118 55 E HA -0.174 4.176 4.350 0.000 0.000 0.195 55 E C 1.954 178.492 176.600 -0.104 0.000 0.992 55 E CA 1.349 57.705 56.400 -0.073 0.000 0.804 55 E CB -0.212 29.456 29.700 -0.053 0.000 0.741 55 E HN 0.866 nan 8.360 nan 0.000 0.458 56 A N 0.578 123.332 122.820 -0.111 0.000 1.933 56 A HA -0.242 4.078 4.320 0.000 0.000 0.218 56 A C 2.085 179.538 177.584 -0.219 0.000 1.175 56 A CA 1.723 53.686 52.037 -0.124 0.000 0.628 56 A CB -0.497 18.442 19.000 -0.102 0.000 0.814 56 A HN 0.266 nan 8.150 nan 0.000 0.444 57 Q N -0.824 118.788 119.800 -0.312 0.000 2.172 57 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 57 Q C 1.709 177.224 176.000 -0.808 0.000 0.964 57 Q CA 1.049 56.481 55.803 -0.619 0.000 0.855 57 Q CB -0.246 28.122 28.738 -0.616 0.000 0.918 57 Q HN 0.448 nan 8.270 nan 0.000 0.444 58 L N -0.214 120.784 121.223 -0.375 0.000 2.056 58 L HA -0.076 4.264 4.340 0.000 0.000 0.207 58 L C 2.126 178.935 176.870 -0.102 0.000 1.078 58 L CA 1.385 56.161 54.840 -0.107 0.000 0.749 58 L CB -1.322 40.737 42.059 -0.000 0.000 0.901 58 L HN 0.305 nan 8.230 nan 0.000 0.433 59 L N -0.643 120.481 121.223 -0.165 0.000 2.093 59 L HA -0.222 4.118 4.340 0.000 0.000 0.208 59 L C 2.224 178.927 176.870 -0.279 0.000 1.085 59 L CA 1.268 55.971 54.840 -0.227 0.000 0.755 59 L CB -0.449 41.545 42.059 -0.109 0.000 0.904 59 L HN 0.240 nan 8.230 nan 0.000 0.435 60 D N -0.832 119.485 120.400 -0.138 0.000 2.178 60 D HA -0.214 4.426 4.640 0.000 0.000 0.201 60 D C 1.964 178.290 176.300 0.043 0.000 0.980 60 D CA 1.065 55.054 54.000 -0.018 0.000 0.842 60 D CB 0.044 40.741 40.800 -0.172 0.000 0.948 60 D HN 0.213 nan 8.370 nan 0.000 0.472 61 W N 0.325 121.614 121.300 -0.020 0.000 2.436 61 W HA 0.121 4.781 4.660 -0.000 0.000 0.284 61 W C 2.082 178.577 176.519 -0.041 0.000 1.225 61 W CA 0.135 57.470 57.345 -0.018 0.000 1.271 61 W CB -0.787 28.663 29.460 -0.018 0.000 1.114 61 W HN 0.121 nan 8.180 nan 0.000 0.559 62 I N -0.810 119.814 120.570 0.090 0.000 2.353 62 I HA -0.270 3.900 4.170 0.000 0.000 0.248 62 I C 2.065 178.167 176.117 -0.025 0.000 1.119 62 I CA 1.334 62.621 61.300 -0.021 0.000 1.417 62 I CB -0.641 37.281 38.000 -0.131 0.000 1.078 62 I HN -0.033 nan 8.210 nan 0.000 0.421 63 H N 0.184 119.300 119.070 0.077 0.000 2.389 63 H HA -0.147 4.409 4.556 0.000 0.000 0.299 63 H C 2.224 177.590 175.328 0.063 0.000 1.081 63 H CA 1.076 57.156 56.048 0.053 0.000 1.345 63 H CB 0.015 29.796 29.762 0.031 0.000 1.393 63 H HN 0.371 nan 8.280 nan 0.000 0.520 64 Q N 0.103 120.021 119.800 0.197 0.000 2.167 64 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 64 Q C 2.496 178.562 176.000 0.109 0.000 0.970 64 Q CA 0.952 56.844 55.803 0.149 0.000 0.855 64 Q CB 0.089 28.930 28.738 0.173 0.000 0.911 64 Q HN 0.503 nan 8.270 nan 0.000 0.438 65 A N 0.619 123.500 122.820 0.102 0.000 2.014 65 A HA 0.031 4.351 4.320 0.000 0.000 0.218 65 A C 2.173 179.796 177.584 0.066 0.000 1.163 65 A CA 1.219 53.298 52.037 0.070 0.000 0.652 65 A CB -0.422 18.614 19.000 0.060 0.000 0.808 65 A HN 0.366 nan 8.150 nan 0.000 0.449 66 A N 0.112 122.980 122.820 0.080 0.000 1.897 66 A HA -0.107 4.213 4.320 0.000 0.000 0.215 66 A C 1.722 179.346 177.584 0.067 0.000 1.181 66 A CA 1.600 53.683 52.037 0.076 0.000 0.620 66 A CB -0.364 18.695 19.000 0.099 0.000 0.821 66 A HN 0.437 nan 8.150 nan 0.000 0.443 67 D N 0.133 120.576 120.400 0.072 0.000 2.149 67 D HA 0.023 4.663 4.640 0.000 0.000 0.201 67 D C 1.916 178.243 176.300 0.045 0.000 0.972 67 D CA 1.370 55.403 54.000 0.055 0.000 0.835 67 D CB -0.220 40.613 40.800 0.056 0.000 0.966 67 D HN 0.429 nan 8.370 nan 0.000 0.476 68 A N 0.415 123.264 122.820 0.048 0.000 2.251 68 A HA 0.428 4.748 4.320 0.000 0.000 0.209 68 A C 1.287 178.891 177.584 0.034 0.000 1.187 68 A CA 0.881 52.941 52.037 0.038 0.000 0.823 68 A CB -0.137 18.886 19.000 0.038 0.000 0.846 68 A HN 0.180 nan 8.150 nan 0.000 0.486 69 A N -0.076 122.767 122.820 0.038 0.000 2.687 69 A HA -0.187 4.133 4.320 0.000 0.000 0.299 69 A C -0.065 177.539 177.584 0.033 0.000 1.497 69 A CA 1.278 53.336 52.037 0.035 0.000 0.751 69 A CB -2.204 16.814 19.000 0.030 0.000 1.048 69 A HN 0.670 nan 8.150 nan 0.000 0.464 70 E N -0.060 120.161 120.200 0.035 0.000 2.179 70 E HA 0.496 4.846 4.350 0.000 0.000 0.275 70 E C -2.560 174.061 176.600 0.035 0.000 0.945 70 E CA -2.304 54.114 56.400 0.030 0.000 0.792 70 E CB 1.066 30.780 29.700 0.025 0.000 1.125 70 E HN 0.337 nan 8.360 nan 0.000 0.397 71 P HA -0.006 nan 4.420 nan 0.000 0.269 71 P C -1.128 176.197 177.300 0.041 0.000 1.209 71 P CA -0.200 62.928 63.100 0.047 0.000 0.776 71 P CB 0.618 32.352 31.700 0.057 0.000 0.876 72 V N 4.482 124.423 119.914 0.045 0.000 2.577 72 V HA 0.386 4.506 4.120 0.000 0.000 0.303 72 V C -0.904 175.215 176.094 0.042 0.000 1.042 72 V CA -0.950 61.372 62.300 0.038 0.000 0.872 72 V CB 1.207 33.051 31.823 0.035 0.000 0.998 72 V HN 0.248 nan 8.190 nan 0.000 0.423 73 I N 7.425 128.025 120.570 0.050 0.000 2.352 73 I HA 0.353 4.523 4.170 0.000 0.000 0.290 73 I C -0.327 175.829 176.117 0.065 0.000 1.036 73 I CA -0.158 61.181 61.300 0.065 0.000 1.336 73 I CB 1.039 39.118 38.000 0.131 0.000 1.407 73 I HN 0.515 nan 8.210 nan 0.000 0.497 74 L N 7.770 129.006 121.223 0.022 0.000 2.372 74 L HA 0.488 4.828 4.340 0.000 0.000 0.274 74 L C -0.676 176.152 176.870 -0.070 0.000 0.988 74 L CA -0.066 54.779 54.840 0.008 0.000 0.833 74 L CB 1.221 43.283 42.059 0.006 0.000 1.236 74 L HN 0.493 nan 8.230 nan 0.000 0.410 75 N N 3.603 122.279 118.700 -0.039 0.000 2.626 75 N HA 0.485 5.225 4.740 0.000 0.000 0.249 75 N C 0.364 175.830 175.510 -0.073 0.000 1.021 75 N CA 0.262 53.215 53.050 -0.162 0.000 0.886 75 N CB 1.855 40.301 38.487 -0.068 0.000 1.149 75 N HN 0.711 nan 8.380 nan 0.000 0.517 76 A N 2.219 124.982 122.820 -0.095 0.000 2.119 76 A HA 0.384 4.704 4.320 0.000 0.000 0.216 76 A C 1.450 179.032 177.584 -0.003 0.000 1.152 76 A CA 1.111 53.135 52.037 -0.023 0.000 0.708 76 A CB -0.769 18.221 19.000 -0.017 0.000 0.805 76 A HN 0.939 nan 8.150 nan 0.000 0.460 77 G N -1.098 107.704 108.800 0.004 0.000 2.557 77 G HA2 -0.207 3.753 3.960 0.000 0.000 0.292 77 G HA3 -0.207 3.753 3.960 0.000 0.000 0.292 77 G C 1.398 176.360 174.900 0.103 0.000 1.162 77 G CA 0.531 45.673 45.100 0.070 0.000 0.964 77 G HN 1.287 nan 8.290 nan 0.000 0.541 78 G N -0.005 108.854 108.800 0.097 0.000 2.448 78 G HA2 0.241 4.201 3.960 0.000 0.000 0.218 78 G HA3 0.241 4.201 3.960 0.000 0.000 0.218 78 G C 1.835 176.783 174.900 0.079 0.000 1.135 78 G CA 1.203 46.383 45.100 0.135 0.000 0.784 78 G HN 0.748 nan 8.290 nan 0.000 0.543 79 L N 0.891 122.129 121.223 0.025 0.000 2.465 79 L HA -0.005 4.335 4.340 0.000 0.000 0.224 79 L C 2.897 179.753 176.870 -0.023 0.000 1.145 79 L CA 0.668 55.510 54.840 0.004 0.000 0.834 79 L CB -0.480 41.576 42.059 -0.005 0.000 0.944 79 L HN 0.126 nan 8.230 nan 0.000 0.451 80 T N -1.402 113.088 114.554 -0.106 0.000 2.684 80 T HA -0.192 4.158 4.350 0.000 0.000 0.267 80 T C 1.432 176.045 174.700 -0.145 0.000 1.036 80 T CA 1.366 63.345 62.100 -0.202 0.000 1.148 80 T CB -0.269 68.362 68.868 -0.395 0.000 0.863 80 T HN 0.442 nan 8.240 nan 0.000 0.436 81 H N 0.254 119.460 119.070 0.227 0.000 2.529 81 H HA 0.297 4.854 4.556 0.000 0.000 0.277 81 H C 1.996 177.514 175.328 0.316 0.000 1.004 81 H CA 1.094 57.318 56.048 0.294 0.000 1.167 81 H CB 0.027 29.944 29.762 0.259 0.000 1.445 81 H HN 0.558 nan 8.280 nan 0.000 0.554 82 T N -3.500 111.185 114.554 0.218 0.000 3.010 82 T HA 0.084 4.434 4.350 0.000 0.000 0.252 82 T C 0.989 175.624 174.700 -0.108 0.000 0.963 82 T CA -0.179 61.964 62.100 0.073 0.000 0.952 82 T CB 0.088 68.986 68.868 0.050 0.000 1.182 82 T HN 0.048 nan 8.240 nan 0.000 0.495 83 S N 1.198 116.837 115.700 -0.103 0.000 2.410 83 S HA 0.491 4.961 4.470 0.000 0.000 0.304 83 S C 1.013 175.474 174.600 -0.232 0.000 1.095 83 S CA -0.639 57.474 58.200 -0.146 0.000 1.089 83 S CB 0.874 64.032 63.200 -0.070 0.000 0.968 83 S HN 0.245 nan 8.310 nan 0.000 0.480 84 V N 5.699 125.427 119.914 -0.310 0.000 2.649 84 V HA -0.016 4.104 4.120 0.000 0.000 0.248 84 V C 2.597 178.626 176.094 -0.108 0.000 1.054 84 V CA 1.743 63.883 62.300 -0.266 0.000 1.073 84 V CB -1.021 30.635 31.823 -0.278 0.000 0.699 84 V HN 0.923 nan 8.190 nan 0.000 0.463 85 A N -0.021 122.746 122.820 -0.089 0.000 1.940 85 A HA -0.210 4.110 4.320 0.000 0.000 0.219 85 A C 2.158 179.724 177.584 -0.029 0.000 1.176 85 A CA 1.996 54.008 52.037 -0.042 0.000 0.631 85 A CB -0.480 18.498 19.000 -0.038 0.000 0.814 85 A HN 0.451 nan 8.150 nan 0.000 0.446 86 L N -0.530 120.668 121.223 -0.041 0.000 2.109 86 L HA -0.056 4.284 4.340 0.000 0.000 0.207 86 L C 2.534 179.398 176.870 -0.010 0.000 1.086 86 L CA 1.926 56.747 54.840 -0.031 0.000 0.760 86 L CB -0.402 41.642 42.059 -0.025 0.000 0.910 86 L HN 0.465 nan 8.230 nan 0.000 0.437 87 R N -0.585 119.917 120.500 0.003 0.000 2.081 87 R HA -0.173 4.167 4.340 0.000 0.000 0.235 87 R C 1.718 178.039 176.300 0.034 0.000 1.131 87 R CA 1.833 57.956 56.100 0.039 0.000 0.960 87 R CB -0.296 30.049 30.300 0.074 0.000 0.856 87 R HN 0.368 nan 8.270 nan 0.000 0.436 88 D N 0.278 120.691 120.400 0.022 0.000 2.144 88 D HA -0.103 4.537 4.640 0.000 0.000 0.199 88 D C 1.671 178.000 176.300 0.049 0.000 0.984 88 D CA 1.438 55.459 54.000 0.035 0.000 0.834 88 D CB -0.149 40.669 40.800 0.030 0.000 0.955 88 D HN 0.385 nan 8.370 nan 0.000 0.465 89 A N 0.011 122.852 122.820 0.034 0.000 1.930 89 A HA -0.144 4.176 4.320 0.000 0.000 0.217 89 A C 2.371 179.961 177.584 0.010 0.000 1.175 89 A CA 0.977 53.023 52.037 0.016 0.000 0.627 89 A CB -0.704 18.210 19.000 -0.143 0.000 0.815 89 A HN 0.345 nan 8.150 nan 0.000 0.443 90 C N -0.849 118.456 119.300 0.009 0.000 2.456 90 C HA 0.245 4.705 4.460 0.000 0.000 0.279 90 C C 3.052 178.064 174.990 0.037 0.000 1.427 90 C CA 0.285 59.316 59.018 0.021 0.000 1.778 90 C CB -1.267 26.487 27.740 0.024 0.000 1.842 90 C HN 0.687 nan 8.230 nan 0.000 0.531 91 A N 0.464 123.309 122.820 0.043 0.000 2.066 91 A HA -0.128 4.192 4.320 0.000 0.000 0.218 91 A C 2.017 179.629 177.584 0.047 0.000 1.157 91 A CA 1.100 53.164 52.037 0.045 0.000 0.670 91 A CB -0.414 18.614 19.000 0.046 0.000 0.804 91 A HN 0.684 nan 8.150 nan 0.000 0.453 92 E N -0.424 119.809 120.200 0.055 0.000 2.274 92 E HA 0.022 4.372 4.350 0.000 0.000 0.194 92 E C -0.288 176.343 176.600 0.053 0.000 0.996 92 E CA -0.165 56.271 56.400 0.059 0.000 0.840 92 E CB -0.155 29.596 29.700 0.085 0.000 0.772 92 E HN 0.580 nan 8.360 nan 0.000 0.491 93 L N 1.622 122.874 121.223 0.049 0.000 2.462 93 L HA -0.034 4.306 4.340 0.000 0.000 0.272 93 L C 1.555 178.450 176.870 0.042 0.000 1.166 93 L CA -0.237 54.630 54.840 0.045 0.000 0.880 93 L CB 0.853 42.938 42.059 0.042 0.000 1.142 93 L HN 0.083 nan 8.230 nan 0.000 0.473 94 S N 1.659 117.384 115.700 0.041 0.000 2.456 94 S HA 0.155 4.625 4.470 0.000 0.000 0.224 94 S C 0.926 175.549 174.600 0.039 0.000 1.035 94 S CA 0.096 58.318 58.200 0.037 0.000 0.940 94 S CB 0.162 63.382 63.200 0.034 0.000 0.799 94 S HN 0.638 nan 8.310 nan 0.000 0.508 95 A N 3.621 126.465 122.820 0.041 0.000 2.386 95 A HA 0.559 4.879 4.320 0.000 0.000 0.248 95 A C -2.307 175.309 177.584 0.053 0.000 1.082 95 A CA -1.583 50.481 52.037 0.046 0.000 0.789 95 A CB -0.488 18.538 19.000 0.044 0.000 1.025 95 A HN 0.370 nan 8.150 nan 0.000 0.490 96 P HA 0.165 nan 4.420 nan 0.000 0.263 96 P C -0.851 176.494 177.300 0.074 0.000 1.195 96 P CA 0.097 63.248 63.100 0.086 0.000 0.762 96 P CB 0.417 32.206 31.700 0.149 0.000 0.799 97 L N 5.475 126.728 121.223 0.050 0.000 2.282 97 L HA 0.531 4.871 4.340 0.000 0.000 0.288 97 L C -0.745 176.132 176.870 0.011 0.000 1.033 97 L CA -0.515 54.346 54.840 0.035 0.000 0.807 97 L CB 0.887 42.963 42.059 0.030 0.000 1.209 97 L HN 0.275 nan 8.230 nan 0.000 0.423 98 I N 4.864 125.437 120.570 0.006 0.000 2.418 98 I HA 0.371 4.541 4.170 0.000 0.000 0.287 98 I C -0.692 175.406 176.117 -0.032 0.000 1.008 98 I CA -0.324 60.958 61.300 -0.031 0.000 1.104 98 I CB 1.748 39.724 38.000 -0.041 0.000 1.264 98 I HN 0.812 nan 8.210 nan 0.000 0.438 99 E N 6.609 126.788 120.200 -0.034 0.000 2.227 99 E HA 0.487 4.837 4.350 0.000 0.000 0.282 99 E C -1.598 174.959 176.600 -0.073 0.000 1.015 99 E CA -0.495 55.885 56.400 -0.034 0.000 0.823 99 E CB 1.584 31.308 29.700 0.040 0.000 1.081 99 E HN 0.421 nan 8.360 nan 0.000 0.396 100 V N 5.278 125.068 119.914 -0.206 0.000 2.604 100 V HA 0.362 4.482 4.120 0.000 0.000 0.305 100 V C -0.606 175.216 176.094 -0.453 0.000 1.043 100 V CA -0.721 61.394 62.300 -0.309 0.000 0.888 100 V CB 1.834 33.322 31.823 -0.558 0.000 0.995 100 V HN 0.706 nan 8.190 nan 0.000 0.429 101 H N 4.325 123.313 119.070 -0.137 0.000 2.759 101 H HA 0.416 4.972 4.556 0.000 0.000 0.354 101 H C 0.236 175.552 175.328 -0.020 0.000 1.074 101 H CA -0.683 55.340 56.048 -0.041 0.000 1.226 101 H CB 2.437 32.209 29.762 0.016 0.000 1.648 101 H HN 0.384 nan 8.280 nan 0.000 0.529 102 I N 1.165 121.832 120.570 0.162 0.000 2.163 102 I HA -0.157 4.013 4.170 0.000 0.000 0.240 102 I C 1.526 177.730 176.117 0.144 0.000 1.081 102 I CA 1.136 62.542 61.300 0.177 0.000 1.353 102 I CB -0.694 37.498 38.000 0.319 0.000 1.054 102 I HN 0.383 nan 8.210 nan 0.000 0.407 103 S N 1.510 117.302 115.700 0.153 0.000 2.632 103 S HA 0.197 4.667 4.470 0.000 0.000 0.271 103 S C 0.178 174.787 174.600 0.014 0.000 1.260 103 S CA -0.633 57.569 58.200 0.003 0.000 1.010 103 S CB 1.553 64.641 63.200 -0.187 0.000 0.965 103 S HN 0.266 nan 8.310 nan 0.000 0.534 104 N N 1.496 120.179 118.700 -0.028 0.000 2.402 104 N HA 0.069 4.809 4.740 0.000 0.000 0.259 104 N C 1.204 176.663 175.510 -0.085 0.000 1.167 104 N CA -0.278 52.761 53.050 -0.019 0.000 0.949 104 N CB 0.491 38.973 38.487 -0.009 0.000 1.212 104 N HN 0.654 nan 8.380 nan 0.000 0.493 105 V N 1.630 121.450 119.914 -0.157 0.000 2.759 105 V HA -0.104 4.016 4.120 0.000 0.000 0.256 105 V C 1.517 177.363 176.094 -0.412 0.000 1.080 105 V CA 1.236 63.346 62.300 -0.317 0.000 1.101 105 V CB -0.738 30.824 31.823 -0.436 0.000 0.698 105 V HN 0.623 nan 8.190 nan 0.000 0.477 106 H N 0.858 119.819 119.070 -0.182 0.000 2.548 106 H HA 0.373 4.929 4.556 0.000 0.000 0.268 106 H C 2.159 177.391 175.328 -0.160 0.000 0.975 106 H CA 1.209 57.147 56.048 -0.183 0.000 1.195 106 H CB 0.335 30.008 29.762 -0.149 0.000 1.397 106 H HN 0.610 nan 8.280 nan 0.000 0.572 107 A N 0.800 123.589 122.820 -0.053 0.000 2.308 107 A HA 0.136 4.456 4.320 0.000 0.000 0.217 107 A C 1.520 179.033 177.584 -0.118 0.000 1.216 107 A CA -0.199 51.795 52.037 -0.072 0.000 0.864 107 A CB 0.238 19.204 19.000 -0.056 0.000 0.902 107 A HN 0.166 nan 8.150 nan 0.000 0.499 108 R N -0.123 120.271 120.500 -0.176 0.000 2.884 108 R HA 0.454 4.794 4.340 0.000 0.000 0.199 108 R C -0.467 175.665 176.300 -0.281 0.000 1.508 108 R CA -0.805 55.165 56.100 -0.217 0.000 0.952 108 R CB -0.116 30.038 30.300 -0.242 0.000 2.325 108 R HN 0.226 nan 8.270 nan 0.000 0.514 109 E N 1.374 121.322 120.200 -0.420 0.000 2.409 109 E HA -0.053 4.297 4.350 0.000 0.000 0.257 109 E C 0.803 177.068 176.600 -0.558 0.000 1.150 109 E CA 0.059 56.134 56.400 -0.541 0.000 0.942 109 E CB 0.432 29.561 29.700 -0.951 0.000 0.979 109 E HN 0.332 nan 8.360 nan 0.000 0.447 110 E N 0.794 120.777 120.200 -0.362 0.000 2.150 110 E HA -0.141 4.209 4.350 0.000 0.000 0.193 110 E C 1.737 178.253 176.600 -0.139 0.000 0.985 110 E CA 0.865 57.156 56.400 -0.182 0.000 0.814 110 E CB -0.159 29.540 29.700 -0.002 0.000 0.752 110 E HN 0.603 nan 8.360 nan 0.000 0.466 111 F N -0.131 119.789 119.950 -0.049 0.000 2.604 111 F HA 0.098 4.625 4.527 0.000 0.000 0.298 111 F C 1.803 177.432 175.800 -0.286 0.000 1.131 111 F CA 0.388 58.362 58.000 -0.043 0.000 1.457 111 F CB -0.394 38.593 39.000 -0.022 0.000 1.095 111 F HN -0.189 nan 8.300 nan 0.000 0.574 112 R N 0.489 120.575 120.500 -0.690 0.000 2.297 112 R HA 0.194 4.534 4.340 0.000 0.000 0.197 112 R C 1.519 177.379 176.300 -0.732 0.000 0.943 112 R CA 0.054 55.549 56.100 -1.009 0.000 1.038 112 R CB -0.121 29.703 30.300 -0.792 0.000 0.957 112 R HN 0.313 nan 8.270 nan 0.000 0.484 113 R N 0.234 120.367 120.500 -0.612 0.000 2.310 113 R HA 0.065 4.405 4.340 0.000 0.000 0.202 113 R C -0.061 175.817 176.300 -0.703 0.000 0.933 113 R CA 0.456 56.135 56.100 -0.701 0.000 1.054 113 R CB 0.350 30.258 30.300 -0.654 0.000 0.985 113 R HN 0.279 nan 8.270 nan 0.000 0.489 114 H N -0.347 118.660 119.070 -0.105 0.000 2.386 114 H HA 0.119 4.675 4.556 0.000 0.000 0.232 114 H C -0.431 174.887 175.328 -0.017 0.000 1.416 114 H CA -0.395 55.614 56.048 -0.064 0.000 1.285 114 H CB 0.768 30.475 29.762 -0.091 0.000 1.625 114 H HN -0.069 nan 8.280 nan 0.000 0.521 115 S N 0.730 116.499 115.700 0.115 0.000 2.537 115 S HA -0.021 4.449 4.470 0.000 0.000 0.286 115 S C 0.953 175.586 174.600 0.054 0.000 1.299 115 S CA -0.200 58.092 58.200 0.153 0.000 1.067 115 S CB 0.312 63.576 63.200 0.106 0.000 0.864 115 S HN 0.387 nan 8.310 nan 0.000 0.494 116 Y N 3.584 123.946 120.300 0.104 0.000 2.457 116 Y HA 0.136 4.686 4.550 0.000 0.000 0.292 116 Y C 1.699 177.632 175.900 0.054 0.000 1.125 116 Y CA 0.806 58.951 58.100 0.074 0.000 1.254 116 Y CB 0.025 38.521 38.460 0.061 0.000 1.012 116 Y HN 0.604 nan 8.280 nan 0.000 0.555 117 L N -1.914 119.420 121.223 0.185 0.000 2.270 117 L HA -0.093 4.247 4.340 0.000 0.000 0.210 117 L C 2.265 179.187 176.870 0.087 0.000 1.104 117 L CA 0.534 55.446 54.840 0.119 0.000 0.804 117 L CB -0.361 41.755 42.059 0.095 0.000 0.937 117 L HN 0.002 nan 8.230 nan 0.000 0.450 118 S N 0.367 116.117 115.700 0.083 0.000 2.368 118 S HA -0.070 4.400 4.470 0.000 0.000 0.225 118 S C -0.422 174.202 174.600 0.041 0.000 1.030 118 S CA 1.279 59.514 58.200 0.059 0.000 0.999 118 S CB -0.921 62.315 63.200 0.060 0.000 0.844 118 S HN 0.302 nan 8.310 nan 0.000 0.459 119 P HA 0.004 nan 4.420 nan 0.000 0.220 119 P C 1.200 178.521 177.300 0.036 0.000 1.148 119 P CA 0.769 63.889 63.100 0.034 0.000 0.803 119 P CB -0.180 31.542 31.700 0.035 0.000 0.782 120 I N -4.562 116.036 120.570 0.046 0.000 3.462 120 I HA 0.290 4.460 4.170 0.000 0.000 0.290 120 I C 1.035 177.172 176.117 0.033 0.000 1.236 120 I CA -0.400 60.926 61.300 0.042 0.000 1.418 120 I CB -1.162 36.870 38.000 0.053 0.000 1.102 120 I HN -0.266 nan 8.210 nan 0.000 0.441 121 A N 1.588 124.426 122.820 0.030 0.000 2.386 121 A HA 0.419 4.739 4.320 0.000 0.000 0.248 121 A C 1.626 179.210 177.584 -0.000 0.000 1.082 121 A CA 0.396 52.443 52.037 0.017 0.000 0.789 121 A CB -0.077 18.932 19.000 0.015 0.000 1.025 121 A HN 0.509 nan 8.150 nan 0.000 0.490 122 T N -0.184 114.364 114.554 -0.010 0.000 2.857 122 T HA 0.346 4.696 4.350 0.000 0.000 0.266 122 T C 0.858 175.507 174.700 -0.085 0.000 1.048 122 T CA 0.949 63.032 62.100 -0.028 0.000 1.139 122 T CB -0.256 68.610 68.868 -0.004 0.000 0.874 122 T HN 1.578 nan 8.240 nan 0.000 0.455 123 G N -0.342 108.390 108.800 -0.113 0.000 2.704 123 G HA2 0.564 4.524 3.960 0.000 0.000 0.293 123 G HA3 0.564 4.524 3.960 0.000 0.000 0.293 123 G C -2.024 172.813 174.900 -0.105 0.000 1.421 123 G CA -0.687 44.317 45.100 -0.160 0.000 0.870 123 G HN 0.291 nan 8.290 nan 0.000 0.492 124 V N 0.884 120.748 119.914 -0.084 0.000 2.686 124 V HA 0.554 4.674 4.120 0.000 0.000 0.306 124 V C -0.534 175.540 176.094 -0.034 0.000 1.065 124 V CA -0.587 61.696 62.300 -0.028 0.000 0.894 124 V CB 1.794 33.637 31.823 0.032 0.000 1.004 124 V HN 0.683 nan 8.190 nan 0.000 0.424 125 I N 4.140 124.696 120.570 -0.023 0.000 2.406 125 I HA 0.675 4.845 4.170 0.000 0.000 0.290 125 I C -0.933 175.202 176.117 0.030 0.000 0.999 125 I CA -0.797 60.489 61.300 -0.023 0.000 1.124 125 I CB 2.083 40.045 38.000 -0.063 0.000 1.289 125 I HN 0.292 nan 8.210 nan 0.000 0.441 126 V N 4.460 124.401 119.914 0.046 0.000 2.686 126 V HA 0.617 4.737 4.120 0.000 0.000 0.306 126 V C 0.618 176.745 176.094 0.055 0.000 1.065 126 V CA -0.055 62.298 62.300 0.088 0.000 0.894 126 V CB 1.639 33.537 31.823 0.124 0.000 1.004 126 V HN 1.016 nan 8.190 nan 0.000 0.424 127 G N 3.936 112.769 108.800 0.056 0.000 2.157 127 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 127 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 127 G C 0.285 175.198 174.900 0.021 0.000 0.979 127 G CA 0.341 45.460 45.100 0.032 0.000 0.650 127 G HN 0.689 nan 8.290 nan 0.000 0.529 128 L N 1.062 122.297 121.223 0.020 0.000 2.851 128 L HA 0.477 4.817 4.340 0.000 0.000 0.237 128 L C 1.822 178.711 176.870 0.031 0.000 1.257 128 L CA 0.186 55.037 54.840 0.017 0.000 1.061 128 L CB -0.545 41.518 42.059 0.008 0.000 1.372 128 L HN 0.848 nan 8.230 nan 0.000 0.493 129 G N 0.965 109.793 108.800 0.046 0.000 2.575 129 G HA2 -0.384 3.576 3.960 0.000 0.000 0.267 129 G HA3 -0.384 3.576 3.960 0.000 0.000 0.267 129 G C 0.526 175.489 174.900 0.106 0.000 1.264 129 G CA 0.296 45.442 45.100 0.076 0.000 0.935 129 G HN 0.195 nan 8.290 nan 0.000 0.568 130 I N 0.959 121.608 120.570 0.132 0.000 2.756 130 I HA 0.005 4.175 4.170 0.000 0.000 0.262 130 I C 2.559 178.792 176.117 0.193 0.000 1.225 130 I CA 2.196 63.611 61.300 0.191 0.000 1.472 130 I CB -0.087 37.995 38.000 0.137 0.000 1.094 130 I HN 0.590 nan 8.210 nan 0.000 0.454 131 Q N -0.349 119.519 119.800 0.114 0.000 2.472 131 Q HA -0.046 4.294 4.340 0.000 0.000 0.208 131 Q C 2.098 178.142 176.000 0.073 0.000 0.958 131 Q CA 0.736 56.593 55.803 0.090 0.000 0.932 131 Q CB -0.113 28.659 28.738 0.056 0.000 1.007 131 Q HN 0.612 nan 8.270 nan 0.000 0.508 132 G N -0.152 108.668 108.800 0.034 0.000 2.442 132 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 132 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 132 G C 0.802 175.642 174.900 -0.100 0.000 1.141 132 G CA 0.669 45.726 45.100 -0.072 0.000 0.763 132 G HN 0.399 nan 8.290 nan 0.000 0.554 133 Y N 0.555 120.862 120.300 0.011 0.000 2.200 133 Y HA 0.038 4.588 4.550 0.000 0.000 0.290 133 Y C 2.771 178.675 175.900 0.008 0.000 1.137 133 Y CA 0.800 58.901 58.100 0.002 0.000 1.163 133 Y CB -0.211 38.242 38.460 -0.011 0.000 0.988 133 Y HN 0.073 nan 8.280 nan 0.000 0.518 134 L N -0.773 120.551 121.223 0.167 0.000 2.156 134 L HA -0.162 4.178 4.340 0.000 0.000 0.208 134 L C 1.972 178.889 176.870 0.078 0.000 1.095 134 L CA 0.956 55.856 54.840 0.101 0.000 0.770 134 L CB -0.600 41.505 42.059 0.076 0.000 0.914 134 L HN 0.278 nan 8.230 nan 0.000 0.439 135 L N -0.181 121.081 121.223 0.066 0.000 2.240 135 L HA -0.047 4.294 4.340 0.000 0.000 0.211 135 L C 2.842 179.757 176.870 0.075 0.000 1.106 135 L CA 0.725 55.601 54.840 0.059 0.000 0.793 135 L CB -0.605 41.476 42.059 0.037 0.000 0.927 135 L HN 0.191 nan 8.230 nan 0.000 0.446 136 A N 0.210 123.066 122.820 0.060 0.000 1.969 136 A HA -0.096 4.224 4.320 0.000 0.000 0.218 136 A C 2.229 179.888 177.584 0.126 0.000 1.169 136 A CA 1.143 53.222 52.037 0.069 0.000 0.635 136 A CB -0.501 18.512 19.000 0.022 0.000 0.810 136 A HN 0.343 nan 8.150 nan 0.000 0.445 137 L N -1.287 120.000 121.223 0.107 0.000 2.093 137 L HA -0.095 4.245 4.340 0.000 0.000 0.208 137 L C 2.708 179.637 176.870 0.098 0.000 1.085 137 L CA 1.466 56.363 54.840 0.095 0.000 0.755 137 L CB -0.352 41.749 42.059 0.071 0.000 0.904 137 L HN 0.378 nan 8.230 nan 0.000 0.435 138 R N -0.971 119.592 120.500 0.105 0.000 2.115 138 R HA -0.214 4.126 4.340 0.000 0.000 0.230 138 R C 2.393 178.772 176.300 0.132 0.000 1.111 138 R CA 1.278 57.435 56.100 0.095 0.000 0.976 138 R CB -0.258 30.093 30.300 0.085 0.000 0.870 138 R HN 0.300 nan 8.270 nan 0.000 0.445 139 Y N 0.829 121.169 120.300 0.066 0.000 2.163 139 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 139 Y C 1.650 177.635 175.900 0.142 0.000 1.136 139 Y CA 1.631 59.796 58.100 0.109 0.000 1.147 139 Y CB -0.137 38.354 38.460 0.052 0.000 0.987 139 Y HN 0.001 nan 8.280 nan 0.000 0.509 140 L N -0.251 121.038 121.223 0.110 0.000 2.141 140 L HA -0.130 4.210 4.340 0.000 0.000 0.209 140 L C 2.728 179.584 176.870 -0.023 0.000 1.094 140 L CA 0.963 55.817 54.840 0.024 0.000 0.763 140 L CB -0.885 41.235 42.059 0.102 0.000 0.908 140 L HN 0.321 nan 8.230 nan 0.000 0.437 141 A N -0.195 122.622 122.820 -0.004 0.000 1.968 141 A HA -0.195 4.125 4.320 0.000 0.000 0.217 141 A C 2.212 179.759 177.584 -0.062 0.000 1.169 141 A CA 1.579 53.604 52.037 -0.020 0.000 0.638 141 A CB -0.264 18.735 19.000 -0.002 0.000 0.812 141 A HN 0.341 nan 8.150 nan 0.000 0.446 142 E N -0.658 119.487 120.200 -0.091 0.000 2.076 142 E HA -0.001 4.349 4.350 0.000 0.000 0.190 142 E C 0.514 176.923 176.600 -0.318 0.000 0.979 142 E CA 0.779 57.071 56.400 -0.181 0.000 0.807 142 E CB -0.108 29.490 29.700 -0.170 0.000 0.761 142 E HN 0.771 nan 8.360 nan 0.000 0.454 143 H N 0.000 118.890 119.070 -0.301 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.876 56.048 -0.287 0.000 1.023 143 H CB 0.000 29.456 29.762 -0.510 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496