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 1jsn_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGTTN DATA SEQUENCE KVNSIIDKMN TQFEAVGKEF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVKNGTYDYP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.927 174.900 0.046 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 L N -0.577 120.693 121.223 0.079 0.000 2.127 2 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 2 L C 2.173 178.949 176.870 -0.156 0.000 1.089 2 L CA 1.569 56.404 54.840 -0.008 0.000 0.757 2 L CB -0.241 41.845 42.059 0.046 0.000 0.899 2 L HN 0.392 nan 8.230 nan 0.000 0.434 3 F N -1.270 118.677 119.950 -0.006 0.000 2.695 3 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 3 F C 1.733 177.549 175.800 0.025 0.000 1.091 3 F CA 0.579 58.582 58.000 0.005 0.000 1.300 3 F CB 0.380 39.377 39.000 -0.004 0.000 1.071 3 F HN 0.125 nan 8.300 nan 0.000 0.578 4 G N 0.194 109.071 108.800 0.128 0.000 2.253 4 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.251 4 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.251 4 G C 1.369 176.337 174.900 0.113 0.000 0.998 4 G CA 0.528 45.699 45.100 0.118 0.000 0.621 4 G HN 0.556 nan 8.290 nan 0.000 0.524 5 A N 0.679 123.525 122.820 0.043 0.000 1.833 5 A HA 0.535 4.855 4.320 -0.000 0.000 0.215 5 A C 1.353 178.719 177.584 -0.364 0.000 1.275 5 A CA 1.097 52.955 52.037 -0.298 0.000 0.602 5 A CB -0.444 18.414 19.000 -0.235 0.000 0.929 5 A HN 0.907 nan 8.150 nan 0.000 0.462 6 I N 0.178 120.605 120.570 -0.239 0.000 2.741 6 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 6 I C 1.187 177.204 176.117 -0.166 0.000 1.192 6 I CA 0.820 61.990 61.300 -0.217 0.000 1.426 6 I CB 0.088 37.997 38.000 -0.152 0.000 1.367 6 I HN 0.701 nan 8.210 nan 0.000 0.563 7 A N 4.436 127.147 122.820 -0.182 0.000 2.791 7 A HA -0.125 4.195 4.320 -0.000 0.000 0.292 7 A C 0.772 178.291 177.584 -0.108 0.000 1.487 7 A CA 0.971 52.931 52.037 -0.128 0.000 0.760 7 A CB -1.956 16.989 19.000 -0.091 0.000 1.031 7 A HN 1.115 nan 8.150 nan 0.000 0.503 8 G N -1.158 107.552 108.800 -0.149 0.000 3.481 8 G HA2 0.494 4.454 3.960 -0.000 0.000 0.180 8 G HA3 0.494 4.454 3.960 -0.000 0.000 0.180 8 G C 0.620 175.477 174.900 -0.072 0.000 1.345 8 G CA 0.241 45.288 45.100 -0.088 0.000 1.104 8 G HN 1.312 nan 8.290 nan 0.000 0.749 9 F N 1.021 120.890 119.950 -0.134 0.000 2.451 9 F HA 0.432 4.959 4.527 -0.000 0.000 0.299 9 F C 0.640 176.332 175.800 -0.180 0.000 1.101 9 F CA 0.170 58.075 58.000 -0.159 0.000 1.436 9 F CB -0.082 38.796 39.000 -0.203 0.000 1.074 9 F HN -0.074 nan 8.300 nan 0.000 0.553 10 I N 1.185 121.353 120.570 -0.670 0.000 2.503 10 I HA 0.109 4.279 4.170 -0.000 0.000 0.277 10 I C 0.944 176.864 176.117 -0.328 0.000 1.078 10 I CA -0.403 60.553 61.300 -0.574 0.000 1.184 10 I CB 0.939 38.425 38.000 -0.858 0.000 1.353 10 I HN -0.069 nan 8.210 nan 0.000 0.490 11 E N 3.317 123.411 120.200 -0.177 0.000 2.136 11 E HA -0.175 4.175 4.350 -0.000 0.000 0.208 11 E C 1.025 177.551 176.600 -0.123 0.000 1.035 11 E CA 1.565 57.896 56.400 -0.114 0.000 0.838 11 E CB -0.105 29.565 29.700 -0.051 0.000 0.748 11 E HN 0.878 nan 8.360 nan 0.000 0.459 12 G N -2.057 106.662 108.800 -0.134 0.000 2.680 12 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 12 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 12 G C -0.195 174.562 174.900 -0.238 0.000 1.355 12 G CA -0.287 44.734 45.100 -0.133 0.000 0.903 12 G HN 0.476 nan 8.290 nan 0.000 0.474 13 G N -1.303 107.376 108.800 -0.200 0.000 2.451 13 G HA2 0.475 4.435 3.960 -0.000 0.000 0.303 13 G HA3 0.475 4.435 3.960 -0.000 0.000 0.303 13 G C -0.858 173.973 174.900 -0.116 0.000 1.166 13 G CA -0.573 44.360 45.100 -0.279 0.000 0.884 13 G HN 0.398 nan 8.290 nan 0.000 0.514 14 W N 1.238 122.500 121.300 -0.062 0.000 2.367 14 W HA 0.307 4.967 4.660 -0.000 0.000 0.329 14 W C 0.952 177.344 176.519 -0.212 0.000 1.066 14 W CA -1.040 56.239 57.345 -0.109 0.000 1.435 14 W CB 0.825 30.247 29.460 -0.064 0.000 1.296 14 W HN 0.485 nan 8.180 nan 0.000 0.401 15 Q N 1.252 121.077 119.800 0.042 0.000 2.576 15 Q HA -0.058 4.282 4.340 -0.000 0.000 0.218 15 Q C 1.270 177.177 176.000 -0.154 0.000 0.983 15 Q CA 0.731 56.503 55.803 -0.051 0.000 0.920 15 Q CB 0.069 28.790 28.738 -0.027 0.000 0.973 15 Q HN 0.659 nan 8.270 nan 0.000 0.528 16 G N -0.195 108.400 108.800 -0.342 0.000 4.379 16 G HA2 0.235 4.195 3.960 -0.000 0.000 0.290 16 G HA3 0.235 4.195 3.960 -0.000 0.000 0.290 16 G C 0.121 174.653 174.900 -0.613 0.000 1.065 16 G CA -0.324 44.469 45.100 -0.511 0.000 0.833 16 G HN 0.185 nan 8.290 nan 0.000 0.512 17 M N 1.546 120.945 119.600 -0.335 0.000 3.043 17 M HA 0.400 4.880 4.480 -0.000 0.000 0.309 17 M C 1.726 177.989 176.300 -0.061 0.000 1.202 17 M CA -0.350 54.864 55.300 -0.143 0.000 0.869 17 M CB 0.450 33.102 32.600 0.088 0.000 1.327 17 M HN 0.013 nan 8.290 nan 0.000 0.524 18 V N -0.143 119.719 119.914 -0.087 0.000 2.736 18 V HA -0.300 3.820 4.120 -0.000 0.000 0.262 18 V C 1.373 177.430 176.094 -0.060 0.000 1.114 18 V CA 2.821 65.081 62.300 -0.067 0.000 1.133 18 V CB -0.886 30.899 31.823 -0.063 0.000 0.703 18 V HN 0.649 nan 8.190 nan 0.000 0.495 19 D N -0.560 119.819 120.400 -0.035 0.000 2.144 19 D HA 0.274 4.913 4.640 -0.000 0.000 0.199 19 D C 1.068 177.323 176.300 -0.074 0.000 0.984 19 D CA 1.674 55.657 54.000 -0.029 0.000 0.834 19 D CB 0.071 40.886 40.800 0.025 0.000 0.955 19 D HN 0.771 nan 8.370 nan 0.000 0.465 20 G N -2.621 106.130 108.800 -0.082 0.000 2.494 20 G HA2 0.103 4.063 3.960 -0.000 0.000 0.308 20 G HA3 0.103 4.063 3.960 -0.000 0.000 0.308 20 G C -0.640 174.171 174.900 -0.148 0.000 1.263 20 G CA -0.406 44.584 45.100 -0.182 0.000 0.840 20 G HN 0.018 nan 8.290 nan 0.000 0.479 21 W N -0.188 120.879 121.300 -0.389 0.000 2.494 21 W HA 0.305 4.965 4.660 -0.000 0.000 0.286 21 W C 0.236 176.362 176.519 -0.655 0.000 1.218 21 W CA 0.583 57.517 57.345 -0.686 0.000 1.313 21 W CB -0.391 28.358 29.460 -1.185 0.000 1.105 21 W HN 0.340 nan 8.180 nan 0.000 0.561 22 Y N -0.742 119.661 120.300 0.172 0.000 2.499 22 Y HA 0.740 5.290 4.550 -0.000 0.000 0.347 22 Y C 0.664 176.586 175.900 0.036 0.000 0.987 22 Y CA -0.823 57.295 58.100 0.030 0.000 1.044 22 Y CB 1.491 39.944 38.460 -0.012 0.000 1.245 22 Y HN -0.126 nan 8.280 nan 0.000 0.461 23 G N 0.247 109.137 108.800 0.149 0.000 2.490 23 G HA2 0.491 4.451 3.960 -0.000 0.000 0.308 23 G HA3 0.491 4.451 3.960 -0.000 0.000 0.308 23 G C -2.349 172.638 174.900 0.145 0.000 1.286 23 G CA -0.893 44.292 45.100 0.142 0.000 0.825 23 G HN 0.402 nan 8.290 nan 0.000 0.479 24 Y N -1.007 119.547 120.300 0.423 0.000 2.621 24 Y HA 0.754 5.304 4.550 -0.000 0.000 0.334 24 Y C -0.091 175.881 175.900 0.120 0.000 1.074 24 Y CA -0.836 57.483 58.100 0.364 0.000 1.149 24 Y CB 2.207 40.788 38.460 0.201 0.000 1.302 24 Y HN 0.667 nan 8.280 nan 0.000 0.501 25 H N 0.931 119.960 119.070 -0.069 0.000 2.852 25 H HA 0.273 4.829 4.556 -0.000 0.000 0.274 25 H C -1.207 173.942 175.328 -0.297 0.000 1.321 25 H CA -1.176 54.505 56.048 -0.612 0.000 1.582 25 H CB -0.567 28.407 29.762 -1.313 0.000 1.699 25 H HN 0.734 nan 8.280 nan 0.000 0.546 26 H N 1.083 120.014 119.070 -0.232 0.000 2.607 26 H HA 0.602 5.158 4.556 -0.000 0.000 0.367 26 H C -0.396 174.728 175.328 -0.340 0.000 1.181 26 H CA -0.780 55.154 56.048 -0.191 0.000 1.402 26 H CB 1.156 30.880 29.762 -0.063 0.000 1.474 26 H HN 0.331 nan 8.280 nan 0.000 0.596 27 S N 1.903 117.615 115.700 0.020 0.000 2.689 27 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 27 S C -1.698 172.878 174.600 -0.041 0.000 1.176 27 S CA -0.700 57.462 58.200 -0.063 0.000 1.014 27 S CB -0.377 62.736 63.200 -0.145 0.000 1.071 27 S HN 1.150 nan 8.310 nan 0.000 0.478 28 N N 2.007 120.659 118.700 -0.081 0.000 3.106 28 N HA 0.518 5.258 4.740 -0.000 0.000 0.253 28 N C 0.863 176.324 175.510 -0.082 0.000 1.506 28 N CA -0.161 52.831 53.050 -0.096 0.000 0.876 28 N CB -0.156 38.233 38.487 -0.163 0.000 1.452 28 N HN 0.408 nan 8.380 nan 0.000 0.542 29 E N 0.102 120.258 120.200 -0.074 0.000 2.055 29 E HA -0.338 4.012 4.350 -0.000 0.000 0.209 29 E C 1.413 177.978 176.600 -0.058 0.000 1.036 29 E CA 2.715 59.082 56.400 -0.056 0.000 0.849 29 E CB -1.638 28.031 29.700 -0.051 0.000 0.767 29 E HN 0.713 nan 8.360 nan 0.000 0.461 30 Q N -0.729 119.025 119.800 -0.077 0.000 2.118 30 Q HA 0.049 4.389 4.340 -0.000 0.000 0.211 30 Q C 1.249 177.213 176.000 -0.060 0.000 0.998 30 Q CA 1.334 57.093 55.803 -0.074 0.000 0.872 30 Q CB -0.177 28.498 28.738 -0.105 0.000 0.925 30 Q HN 0.797 nan 8.270 nan 0.000 0.414 31 G N -1.138 107.619 108.800 -0.071 0.000 2.359 31 G HA2 0.174 4.134 3.960 -0.000 0.000 0.293 31 G HA3 0.174 4.134 3.960 -0.000 0.000 0.293 31 G C -1.502 173.391 174.900 -0.013 0.000 1.300 31 G CA -0.307 44.773 45.100 -0.033 0.000 0.888 31 G HN 0.241 nan 8.290 nan 0.000 0.541 32 S N -1.408 114.318 115.700 0.043 0.000 2.599 32 S HA 1.003 5.473 4.470 -0.000 0.000 0.294 32 S C 0.041 174.704 174.600 0.105 0.000 1.094 32 S CA 0.122 58.368 58.200 0.076 0.000 0.931 32 S CB 2.145 65.293 63.200 -0.086 0.000 1.093 32 S HN 2.592 nan 8.310 nan 0.000 0.488 33 G N 0.078 108.825 108.800 -0.089 0.000 2.387 33 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 33 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 33 G C -2.198 172.473 174.900 -0.380 0.000 1.509 33 G CA -0.826 44.177 45.100 -0.161 0.000 0.806 33 G HN 0.566 nan 8.290 nan 0.000 0.546 34 Y N -0.192 120.032 120.300 -0.127 0.000 2.376 34 Y HA 0.741 5.291 4.550 -0.000 0.000 0.325 34 Y C 0.677 176.553 175.900 -0.040 0.000 1.199 34 Y CA -0.029 57.993 58.100 -0.129 0.000 1.206 34 Y CB 2.375 40.749 38.460 -0.144 0.000 1.229 34 Y HN 0.961 nan 8.280 nan 0.000 0.480 35 A N 1.183 124.144 122.820 0.235 0.000 2.500 35 A HA 0.711 5.031 4.320 -0.000 0.000 0.288 35 A C -0.783 176.993 177.584 0.319 0.000 1.045 35 A CA -0.472 51.699 52.037 0.224 0.000 0.830 35 A CB 0.033 19.132 19.000 0.166 0.000 1.337 35 A HN 0.965 nan 8.150 nan 0.000 0.400 36 A N 1.421 124.382 122.820 0.235 0.000 2.429 36 A HA 0.500 4.820 4.320 -0.000 0.000 0.242 36 A C 0.078 177.819 177.584 0.262 0.000 1.088 36 A CA 0.451 52.618 52.037 0.217 0.000 0.784 36 A CB 0.132 19.199 19.000 0.112 0.000 1.038 36 A HN 0.856 nan 8.150 nan 0.000 0.501 37 D N -0.016 120.533 120.400 0.249 0.000 2.485 37 D HA 0.344 4.984 4.640 -0.000 0.000 0.229 37 D C 1.204 177.629 176.300 0.209 0.000 1.101 37 D CA -0.248 53.924 54.000 0.286 0.000 0.906 37 D CB 0.626 41.584 40.800 0.264 0.000 1.019 37 D HN 0.260 nan 8.370 nan 0.000 0.516 38 K N 1.744 122.241 120.400 0.161 0.000 2.052 38 K HA -0.281 4.039 4.320 -0.000 0.000 0.215 38 K C 2.306 178.979 176.600 0.121 0.000 1.053 38 K CA 2.133 58.487 56.287 0.112 0.000 0.934 38 K CB -1.019 31.533 32.500 0.086 0.000 0.717 38 K HN 0.711 nan 8.250 nan 0.000 0.450 39 E N 1.089 121.368 120.200 0.132 0.000 2.048 39 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 39 E C 2.169 178.853 176.600 0.140 0.000 1.021 39 E CA 2.558 59.030 56.400 0.121 0.000 0.825 39 E CB -1.274 28.494 29.700 0.114 0.000 0.756 39 E HN 0.755 nan 8.360 nan 0.000 0.454 40 S N -0.801 115.001 115.700 0.169 0.000 2.345 40 S HA -0.133 4.337 4.470 -0.000 0.000 0.219 40 S C 2.395 177.227 174.600 0.386 0.000 1.031 40 S CA 1.795 60.113 58.200 0.197 0.000 0.984 40 S CB -0.821 62.443 63.200 0.106 0.000 0.874 40 S HN 0.503 nan 8.310 nan 0.000 0.451 41 T N 1.685 116.511 114.554 0.453 0.000 2.685 41 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 41 T C 2.008 176.835 174.700 0.211 0.000 1.034 41 T CA 2.035 64.332 62.100 0.329 0.000 1.149 41 T CB -0.496 68.397 68.868 0.043 0.000 0.860 41 T HN 0.517 nan 8.240 nan 0.000 0.449 42 Q N 1.012 120.897 119.800 0.141 0.000 2.049 42 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 42 Q C 2.412 178.510 176.000 0.162 0.000 0.971 42 Q CA 1.687 57.545 55.803 0.091 0.000 0.833 42 Q CB -0.457 28.319 28.738 0.063 0.000 0.896 42 Q HN 0.312 nan 8.270 nan 0.000 0.434 43 K N -0.590 119.920 120.400 0.184 0.000 2.211 43 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 43 K C 1.880 178.659 176.600 0.298 0.000 1.047 43 K CA 1.224 57.628 56.287 0.195 0.000 0.935 43 K CB -0.801 31.792 32.500 0.154 0.000 0.728 43 K HN 0.481 nan 8.250 nan 0.000 0.452 44 A N 0.528 123.582 122.820 0.390 0.000 1.855 44 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 44 A C 2.238 180.222 177.584 0.667 0.000 1.195 44 A CA 1.415 53.793 52.037 0.568 0.000 0.610 44 A CB -0.467 18.943 19.000 0.684 0.000 0.837 44 A HN 0.467 nan 8.150 nan 0.000 0.444 45 I N 0.396 121.311 120.570 0.576 0.000 2.185 45 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 45 I C 1.970 178.234 176.117 0.244 0.000 1.088 45 I CA 1.839 63.331 61.300 0.320 0.000 1.347 45 I CB -0.554 37.404 38.000 -0.071 0.000 1.041 45 I HN 0.395 nan 8.210 nan 0.000 0.415 46 D N 0.747 121.263 120.400 0.194 0.000 2.078 46 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 46 D C 2.113 178.494 176.300 0.136 0.000 0.990 46 D CA 1.795 55.876 54.000 0.135 0.000 0.827 46 D CB -0.631 40.237 40.800 0.113 0.000 0.975 46 D HN 0.433 nan 8.370 nan 0.000 0.451 47 G N 0.434 109.343 108.800 0.181 0.000 2.476 47 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 47 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 47 G C 1.730 176.625 174.900 -0.008 0.000 1.164 47 G CA 1.747 46.889 45.100 0.069 0.000 0.768 47 G HN 0.236 nan 8.290 nan 0.000 0.560 48 T N 0.419 115.047 114.554 0.124 0.000 2.777 48 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 48 T C 2.584 177.336 174.700 0.086 0.000 1.040 48 T CA 1.662 63.817 62.100 0.092 0.000 1.141 48 T CB -0.519 68.499 68.868 0.252 0.000 0.868 48 T HN 0.274 nan 8.240 nan 0.000 0.444 49 T N 2.290 116.917 114.554 0.122 0.000 2.665 49 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 49 T C 2.015 176.740 174.700 0.041 0.000 1.035 49 T CA 1.627 63.776 62.100 0.082 0.000 1.151 49 T CB -0.540 68.374 68.868 0.076 0.000 0.862 49 T HN 0.356 nan 8.240 nan 0.000 0.438 50 N N 0.870 119.586 118.700 0.027 0.000 2.069 50 N HA -0.083 4.657 4.740 -0.000 0.000 0.191 50 N C 1.690 177.195 175.510 -0.009 0.000 1.031 50 N CA 1.105 54.158 53.050 0.005 0.000 0.852 50 N CB -0.297 38.188 38.487 -0.005 0.000 1.018 50 N HN 0.432 nan 8.380 nan 0.000 0.423 51 K N 0.917 121.299 120.400 -0.029 0.000 2.034 51 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 51 K C 1.697 178.290 176.600 -0.013 0.000 1.051 51 K CA 1.442 57.704 56.287 -0.042 0.000 0.931 51 K CB -0.298 32.157 32.500 -0.076 0.000 0.715 51 K HN -0.026 nan 8.250 nan 0.000 0.446 52 V N 2.300 122.217 119.914 0.005 0.000 2.252 52 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 52 V C 2.167 178.267 176.094 0.011 0.000 1.056 52 V CA 2.226 64.535 62.300 0.016 0.000 1.022 52 V CB -0.747 31.095 31.823 0.032 0.000 0.641 52 V HN 0.448 nan 8.190 nan 0.000 0.445 53 N N 0.148 118.855 118.700 0.011 0.000 2.069 53 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 53 N C 2.109 177.621 175.510 0.004 0.000 1.031 53 N CA 1.870 54.925 53.050 0.008 0.000 0.852 53 N CB -0.540 37.951 38.487 0.008 0.000 1.018 53 N HN 0.415 nan 8.380 nan 0.000 0.423 54 S N 1.173 116.873 115.700 0.001 0.000 2.370 54 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 54 S C 2.124 176.729 174.600 0.009 0.000 1.033 54 S CA 0.639 58.840 58.200 0.002 0.000 1.011 54 S CB -0.199 62.997 63.200 -0.006 0.000 0.852 54 S HN 0.264 nan 8.310 nan 0.000 0.457 55 I N 1.152 121.727 120.570 0.008 0.000 2.179 55 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 55 I C 2.042 178.171 176.117 0.019 0.000 1.088 55 I CA 1.225 62.535 61.300 0.017 0.000 1.357 55 I CB -0.324 37.684 38.000 0.013 0.000 1.051 55 I HN 0.272 nan 8.210 nan 0.000 0.409 56 I N 0.386 120.962 120.570 0.011 0.000 2.142 56 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 56 I C 2.090 178.206 176.117 -0.003 0.000 1.078 56 I CA 1.558 62.860 61.300 0.004 0.000 1.343 56 I CB -0.576 37.424 38.000 0.001 0.000 1.046 56 I HN 0.288 nan 8.210 nan 0.000 0.405 57 D N 0.872 121.272 120.400 -0.000 0.000 2.178 57 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 57 D C 2.035 178.337 176.300 0.003 0.000 0.980 57 D CA 0.972 54.970 54.000 -0.004 0.000 0.842 57 D CB -0.079 40.720 40.800 -0.001 0.000 0.948 57 D HN 0.253 nan 8.370 nan 0.000 0.472 58 K N 0.230 120.643 120.400 0.022 0.000 2.283 58 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 58 K C 1.570 178.205 176.600 0.058 0.000 1.048 58 K CA 0.432 56.749 56.287 0.050 0.000 0.948 58 K CB 0.039 32.581 32.500 0.070 0.000 0.742 58 K HN 0.210 nan 8.250 nan 0.000 0.458 59 M N 1.230 120.843 119.600 0.022 0.000 2.431 59 M HA 0.008 4.488 4.480 -0.000 0.000 0.237 59 M C 1.018 177.232 176.300 -0.143 0.000 1.130 59 M CA 0.378 55.661 55.300 -0.029 0.000 1.002 59 M CB -0.342 32.269 32.600 0.018 0.000 1.524 59 M HN 0.117 nan 8.290 nan 0.000 0.482 60 N N -0.053 118.579 118.700 -0.113 0.000 2.353 60 N HA -0.024 4.715 4.740 -0.000 0.000 0.185 60 N C 0.179 175.583 175.510 -0.176 0.000 1.098 60 N CA 0.643 53.614 53.050 -0.132 0.000 0.872 60 N CB -0.116 38.324 38.487 -0.078 0.000 0.970 60 N HN 0.056 nan 8.380 nan 0.000 0.467 61 T N 1.058 115.495 114.554 -0.196 0.000 3.258 61 T HA 0.105 4.455 4.350 -0.000 0.000 0.259 61 T C 0.359 174.848 174.700 -0.352 0.000 0.963 61 T CA -0.555 61.432 62.100 -0.189 0.000 0.919 61 T CB 0.030 68.853 68.868 -0.075 0.000 1.110 61 T HN 0.500 nan 8.240 nan 0.000 0.550 62 Q N -0.014 119.393 119.800 -0.655 0.000 2.171 62 Q HA 0.620 4.960 4.340 -0.000 0.000 0.217 62 Q C -0.099 175.479 176.000 -0.703 0.000 0.995 62 Q CA -1.005 54.014 55.803 -1.307 0.000 0.979 62 Q CB 0.502 27.948 28.738 -2.153 0.000 1.152 62 Q HN 0.183 nan 8.270 nan 0.000 0.525 63 F N 0.596 120.041 119.950 -0.841 0.000 2.586 63 F HA 0.072 4.599 4.527 -0.000 0.000 0.344 63 F C -0.315 175.374 175.800 -0.186 0.000 1.188 63 F CA 0.782 58.614 58.000 -0.281 0.000 1.359 63 F CB 0.543 39.580 39.000 0.061 0.000 1.129 63 F HN 0.603 nan 8.300 nan 0.000 0.609 64 E N 2.806 122.262 120.200 -1.240 0.000 2.287 64 E HA 0.497 4.847 4.350 -0.000 0.000 0.274 64 E C -1.213 174.782 176.600 -1.009 0.000 0.896 64 E CA -0.982 54.936 56.400 -0.805 0.000 0.788 64 E CB 1.581 31.000 29.700 -0.469 0.000 1.244 64 E HN 0.755 nan 8.360 nan 0.000 0.408 65 A N 2.253 124.821 122.820 -0.420 0.000 2.351 65 A HA 0.550 4.870 4.320 -0.000 0.000 0.257 65 A C -0.288 177.246 177.584 -0.084 0.000 1.087 65 A CA -0.261 51.715 52.037 -0.102 0.000 0.798 65 A CB 0.653 19.731 19.000 0.130 0.000 1.033 65 A HN 0.326 nan 8.150 nan 0.000 0.488 66 V N 1.308 121.224 119.914 0.004 0.000 2.577 66 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 66 V C 0.771 176.893 176.094 0.046 0.000 1.042 66 V CA -0.290 62.011 62.300 0.002 0.000 0.872 66 V CB 1.663 33.481 31.823 -0.008 0.000 0.998 66 V HN 1.244 nan 8.190 nan 0.000 0.423 67 G N 3.776 112.592 108.800 0.026 0.000 2.361 67 G HA2 0.497 4.457 3.960 -0.000 0.000 0.260 67 G HA3 0.497 4.457 3.960 -0.000 0.000 0.260 67 G C -0.430 174.472 174.900 0.003 0.000 1.261 67 G CA -0.107 45.013 45.100 0.033 0.000 0.897 67 G HN 0.679 nan 8.290 nan 0.000 0.499 68 K N 1.909 122.314 120.400 0.009 0.000 2.435 68 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 68 K C -0.541 175.926 176.600 -0.222 0.000 0.954 68 K CA -0.725 55.475 56.287 -0.144 0.000 0.820 68 K CB 2.871 35.263 32.500 -0.180 0.000 1.292 68 K HN 0.559 nan 8.250 nan 0.000 0.436 69 E N 1.040 120.973 120.200 -0.445 0.000 2.299 69 E HA 0.557 4.907 4.350 -0.000 0.000 0.265 69 E C -1.186 174.976 176.600 -0.729 0.000 0.911 69 E CA -0.830 55.371 56.400 -0.330 0.000 0.789 69 E CB 1.609 31.224 29.700 -0.142 0.000 1.246 69 E HN 0.240 nan 8.360 nan 0.000 0.427 70 F N 0.788 120.747 119.950 0.016 0.000 2.613 70 F HA 0.247 4.774 4.527 -0.000 0.000 0.310 70 F C 0.131 175.938 175.800 0.012 0.000 1.085 70 F CA -1.203 56.805 58.000 0.014 0.000 0.945 70 F CB 1.337 40.346 39.000 0.016 0.000 1.298 70 F HN 0.409 nan 8.300 nan 0.000 0.455 71 N N 0.531 119.339 118.700 0.181 0.000 2.447 71 N HA 0.139 4.879 4.740 -0.000 0.000 0.271 71 N C 0.680 176.251 175.510 0.102 0.000 1.226 71 N CA -0.539 52.575 53.050 0.106 0.000 0.980 71 N CB 0.238 38.764 38.487 0.065 0.000 1.206 71 N HN 0.610 nan 8.380 nan 0.000 0.558 72 N N 0.240 118.979 118.700 0.065 0.000 2.247 72 N HA -0.209 4.531 4.740 -0.000 0.000 0.189 72 N C 0.443 175.978 175.510 0.041 0.000 1.009 72 N CA 1.295 54.373 53.050 0.047 0.000 0.872 72 N CB -0.365 38.142 38.487 0.033 0.000 0.980 72 N HN 0.644 nan 8.380 nan 0.000 0.436 73 L N 0.125 121.376 121.223 0.047 0.000 2.984 73 L HA 0.293 4.632 4.340 -0.000 0.000 0.246 73 L C 0.283 177.180 176.870 0.046 0.000 1.268 73 L CA 0.032 54.894 54.840 0.037 0.000 1.054 73 L CB 0.063 42.140 42.059 0.031 0.000 1.393 73 L HN 0.049 nan 8.230 nan 0.000 0.532 74 E N -0.537 119.699 120.200 0.060 0.000 3.029 74 E HA 0.142 4.492 4.350 -0.000 0.000 0.196 74 E C 0.996 177.579 176.600 -0.028 0.000 0.973 74 E CA -0.307 56.132 56.400 0.066 0.000 1.242 74 E CB 0.666 30.490 29.700 0.206 0.000 1.056 74 E HN 0.199 nan 8.360 nan 0.000 0.469 75 R N 0.717 121.198 120.500 -0.033 0.000 2.105 75 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 75 R C 1.881 178.105 176.300 -0.126 0.000 1.135 75 R CA 1.145 57.200 56.100 -0.076 0.000 0.967 75 R CB -0.165 30.112 30.300 -0.037 0.000 0.861 75 R HN 0.226 nan 8.270 nan 0.000 0.442 76 R N 0.599 121.041 120.500 -0.097 0.000 2.066 76 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 76 R C 2.469 178.673 176.300 -0.160 0.000 1.131 76 R CA 1.600 57.638 56.100 -0.103 0.000 0.955 76 R CB -0.522 29.742 30.300 -0.061 0.000 0.851 76 R HN 0.332 nan 8.270 nan 0.000 0.432 77 I N -1.264 119.196 120.570 -0.183 0.000 2.546 77 I HA -0.093 4.077 4.170 -0.000 0.000 0.255 77 I C 2.191 177.935 176.117 -0.622 0.000 1.163 77 I CA 1.399 62.549 61.300 -0.250 0.000 1.457 77 I CB -0.398 37.553 38.000 -0.082 0.000 1.092 77 I HN 0.165 nan 8.210 nan 0.000 0.434 78 E N 2.177 121.842 120.200 -0.892 0.000 2.072 78 E HA -0.299 4.051 4.350 -0.000 0.000 0.191 78 E C 1.928 178.226 176.600 -0.503 0.000 0.985 78 E CA 1.738 57.406 56.400 -1.221 0.000 0.801 78 E CB -0.090 29.160 29.700 -0.749 0.000 0.750 78 E HN 0.609 nan 8.360 nan 0.000 0.452 79 N N 0.467 118.986 118.700 -0.300 0.000 2.188 79 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 79 N C 2.069 177.491 175.510 -0.147 0.000 1.018 79 N CA 0.822 53.771 53.050 -0.168 0.000 0.858 79 N CB -0.208 38.207 38.487 -0.120 0.000 0.989 79 N HN 0.202 nan 8.380 nan 0.000 0.426 80 L N 0.360 121.485 121.223 -0.164 0.000 1.989 80 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 80 L C 2.113 178.930 176.870 -0.088 0.000 1.071 80 L CA 1.849 56.622 54.840 -0.111 0.000 0.749 80 L CB -0.657 41.344 42.059 -0.095 0.000 0.890 80 L HN 0.336 nan 8.230 nan 0.000 0.431 81 N N 0.149 118.778 118.700 -0.119 0.000 2.018 81 N HA -0.331 4.409 4.740 -0.000 0.000 0.196 81 N C 1.899 177.421 175.510 0.019 0.000 1.043 81 N CA 2.280 55.328 53.050 -0.004 0.000 0.856 81 N CB -0.216 38.299 38.487 0.046 0.000 1.042 81 N HN 0.234 nan 8.380 nan 0.000 0.423 82 K N 0.285 120.670 120.400 -0.024 0.000 2.063 82 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 82 K C 2.176 178.765 176.600 -0.020 0.000 1.048 82 K CA 1.271 57.560 56.287 0.004 0.000 0.928 82 K CB -0.124 32.366 32.500 -0.015 0.000 0.713 82 K HN -0.045 nan 8.250 nan 0.000 0.442 83 K N 0.634 121.000 120.400 -0.056 0.000 2.044 83 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 83 K C 2.091 178.619 176.600 -0.121 0.000 1.049 83 K CA 1.840 58.076 56.287 -0.085 0.000 0.927 83 K CB -0.463 31.979 32.500 -0.096 0.000 0.713 83 K HN 0.415 nan 8.250 nan 0.000 0.443 84 M N 0.373 119.911 119.600 -0.104 0.000 2.117 84 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 84 M C 2.074 178.294 176.300 -0.133 0.000 1.065 84 M CA 1.921 57.128 55.300 -0.155 0.000 1.114 84 M CB -0.273 32.317 32.600 -0.016 0.000 1.361 84 M HN 0.329 nan 8.290 nan 0.000 0.408 85 E N 0.046 120.266 120.200 0.033 0.000 2.106 85 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 85 E C 1.543 178.184 176.600 0.068 0.000 0.984 85 E CA 1.275 57.761 56.400 0.142 0.000 0.806 85 E CB -0.238 29.615 29.700 0.254 0.000 0.750 85 E HN 0.577 nan 8.360 nan 0.000 0.458 86 D N 0.347 120.753 120.400 0.010 0.000 2.117 86 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 86 D C 1.981 178.241 176.300 -0.067 0.000 0.982 86 D CA 1.240 55.240 54.000 -0.001 0.000 0.828 86 D CB -0.624 40.165 40.800 -0.018 0.000 0.967 86 D HN 0.240 nan 8.370 nan 0.000 0.464 87 G N 0.003 108.691 108.800 -0.187 0.000 2.480 87 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 87 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 87 G C 1.585 176.282 174.900 -0.338 0.000 1.200 87 G CA 0.415 45.322 45.100 -0.322 0.000 0.782 87 G HN 0.259 nan 8.290 nan 0.000 0.554 88 F N 0.890 120.678 119.950 -0.269 0.000 2.134 88 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 88 F C 3.251 179.071 175.800 0.033 0.000 1.097 88 F CA 0.967 58.802 58.000 -0.275 0.000 1.264 88 F CB -0.495 37.986 39.000 -0.865 0.000 1.001 88 F HN 0.203 nan 8.300 nan 0.000 0.479 89 L N -0.291 121.068 121.223 0.227 0.000 1.989 89 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 89 L C 2.047 179.044 176.870 0.212 0.000 1.071 89 L CA 2.706 57.719 54.840 0.287 0.000 0.749 89 L CB -1.505 40.683 42.059 0.215 0.000 0.890 89 L HN 0.086 nan 8.230 nan 0.000 0.431 90 D N -0.523 119.936 120.400 0.099 0.000 2.117 90 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 90 D C 2.313 178.657 176.300 0.073 0.000 0.987 90 D CA 1.610 55.651 54.000 0.069 0.000 0.829 90 D CB -0.230 40.568 40.800 -0.003 0.000 0.961 90 D HN 0.380 nan 8.370 nan 0.000 0.460 91 V N -0.066 119.845 119.914 -0.005 0.000 2.295 91 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 91 V C 2.117 178.192 176.094 -0.032 0.000 1.049 91 V CA 1.507 63.745 62.300 -0.104 0.000 1.024 91 V CB -0.566 31.112 31.823 -0.242 0.000 0.648 91 V HN 0.287 nan 8.190 nan 0.000 0.447 92 W N -0.168 121.232 121.300 0.166 0.000 2.467 92 W HA -0.109 4.551 4.660 -0.000 0.000 0.275 92 W C 2.605 179.210 176.519 0.142 0.000 1.239 92 W CA 1.303 58.746 57.345 0.163 0.000 1.266 92 W CB -0.592 28.970 29.460 0.169 0.000 1.112 92 W HN 0.108 nan 8.180 nan 0.000 0.576 93 T N -0.602 114.154 114.554 0.338 0.000 2.821 93 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 93 T C 1.352 176.169 174.700 0.195 0.000 1.046 93 T CA 1.504 63.742 62.100 0.230 0.000 1.139 93 T CB -0.601 68.373 68.868 0.175 0.000 0.871 93 T HN 0.253 nan 8.240 nan 0.000 0.454 94 Y N 2.519 122.858 120.300 0.066 0.000 2.181 94 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 94 Y C 2.193 178.113 175.900 0.032 0.000 1.146 94 Y CA 1.276 59.391 58.100 0.025 0.000 1.164 94 Y CB -0.360 38.089 38.460 -0.020 0.000 0.982 94 Y HN 0.095 nan 8.280 nan 0.000 0.515 95 N N 0.648 119.466 118.700 0.197 0.000 2.120 95 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 95 N C 1.974 177.518 175.510 0.057 0.000 1.024 95 N CA 1.588 54.703 53.050 0.107 0.000 0.852 95 N CB -0.793 37.802 38.487 0.179 0.000 1.003 95 N HN 0.553 nan 8.380 nan 0.000 0.424 96 A N 1.006 123.899 122.820 0.122 0.000 1.898 96 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 96 A C 2.140 179.728 177.584 0.006 0.000 1.181 96 A CA 1.381 53.469 52.037 0.085 0.000 0.620 96 A CB -0.493 18.575 19.000 0.113 0.000 0.819 96 A HN 0.317 nan 8.150 nan 0.000 0.442 97 E N -0.824 119.358 120.200 -0.031 0.000 2.047 97 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 97 E C 1.960 178.480 176.600 -0.134 0.000 0.987 97 E CA 1.184 57.541 56.400 -0.072 0.000 0.799 97 E CB -0.228 29.430 29.700 -0.069 0.000 0.752 97 E HN 0.458 nan 8.360 nan 0.000 0.449 98 L N 1.020 122.082 121.223 -0.267 0.000 2.046 98 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 98 L C 2.124 178.905 176.870 -0.149 0.000 1.077 98 L CA 1.294 55.959 54.840 -0.292 0.000 0.747 98 L CB -0.488 41.230 42.059 -0.568 0.000 0.896 98 L HN 0.169 nan 8.230 nan 0.000 0.432 99 L N -1.285 119.878 121.223 -0.101 0.000 2.017 99 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 99 L C 2.422 179.273 176.870 -0.032 0.000 1.073 99 L CA 1.789 56.605 54.840 -0.041 0.000 0.745 99 L CB -0.978 41.083 42.059 0.003 0.000 0.894 99 L HN 0.099 nan 8.230 nan 0.000 0.432 100 V N -0.541 119.356 119.914 -0.029 0.000 2.287 100 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 100 V C 2.622 178.701 176.094 -0.025 0.000 1.053 100 V CA 1.821 64.110 62.300 -0.018 0.000 1.027 100 V CB -0.573 31.243 31.823 -0.011 0.000 0.646 100 V HN 0.405 nan 8.190 nan 0.000 0.447 101 L N -1.052 120.146 121.223 -0.040 0.000 1.970 101 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 101 L C 2.416 179.267 176.870 -0.031 0.000 1.071 101 L CA 2.229 57.047 54.840 -0.038 0.000 0.751 101 L CB -0.630 41.396 42.059 -0.056 0.000 0.889 101 L HN 0.240 nan 8.230 nan 0.000 0.432 102 M N -1.424 118.152 119.600 -0.039 0.000 2.082 102 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 102 M C 2.126 178.415 176.300 -0.019 0.000 1.069 102 M CA 1.593 56.877 55.300 -0.026 0.000 1.102 102 M CB -0.515 32.068 32.600 -0.029 0.000 1.336 102 M HN 0.212 nan 8.290 nan 0.000 0.404 103 E N 0.241 120.428 120.200 -0.022 0.000 2.106 103 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 103 E C 1.656 178.245 176.600 -0.018 0.000 0.984 103 E CA 0.939 57.324 56.400 -0.025 0.000 0.806 103 E CB -0.622 29.062 29.700 -0.028 0.000 0.750 103 E HN 0.480 nan 8.360 nan 0.000 0.458 104 N N 1.224 119.918 118.700 -0.010 0.000 2.104 104 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 104 N C 1.773 177.288 175.510 0.007 0.000 1.024 104 N CA 1.085 54.135 53.050 -0.000 0.000 0.853 104 N CB -0.256 38.231 38.487 -0.000 0.000 1.008 104 N HN 0.369 nan 8.380 nan 0.000 0.424 105 E N 0.847 121.050 120.200 0.005 0.000 2.077 105 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 105 E C 1.803 178.421 176.600 0.029 0.000 0.989 105 E CA 0.956 57.365 56.400 0.015 0.000 0.800 105 E CB 0.146 29.852 29.700 0.011 0.000 0.746 105 E HN 0.300 nan 8.360 nan 0.000 0.452 106 R N -0.316 120.194 120.500 0.017 0.000 2.115 106 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 106 R C 2.422 178.735 176.300 0.022 0.000 1.111 106 R CA 1.550 57.663 56.100 0.021 0.000 0.976 106 R CB -0.387 29.905 30.300 -0.015 0.000 0.870 106 R HN 0.200 nan 8.270 nan 0.000 0.445 107 T N 2.101 116.656 114.554 0.002 0.000 2.674 107 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 107 T C 1.952 176.694 174.700 0.071 0.000 1.039 107 T CA 1.097 63.202 62.100 0.007 0.000 1.150 107 T CB -0.188 68.688 68.868 0.013 0.000 0.864 107 T HN 0.136 nan 8.240 nan 0.000 0.427 108 L N 0.955 122.228 121.223 0.082 0.000 2.079 108 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 108 L C 2.357 179.280 176.870 0.088 0.000 1.081 108 L CA 1.237 56.134 54.840 0.096 0.000 0.752 108 L CB -0.637 41.450 42.059 0.047 0.000 0.896 108 L HN 0.230 nan 8.230 nan 0.000 0.433 109 D N -0.540 119.916 120.400 0.094 0.000 2.234 109 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 109 D C 1.891 178.197 176.300 0.010 0.000 0.962 109 D CA 0.805 54.883 54.000 0.129 0.000 0.855 109 D CB 0.030 40.964 40.800 0.224 0.000 0.951 109 D HN 0.208 nan 8.370 nan 0.000 0.500 110 F N 1.874 121.710 119.950 -0.189 0.000 2.146 110 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 110 F C 2.310 177.898 175.800 -0.354 0.000 1.096 110 F CA 1.489 59.302 58.000 -0.311 0.000 1.275 110 F CB -0.280 38.527 39.000 -0.322 0.000 1.008 110 F HN 0.000 nan 8.300 nan 0.000 0.480 111 H N -0.441 118.492 119.070 -0.229 0.000 2.293 111 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 111 H C 1.931 177.063 175.328 -0.326 0.000 1.082 111 H CA 1.866 57.733 56.048 -0.302 0.000 1.308 111 H CB -0.796 28.837 29.762 -0.215 0.000 1.375 111 H HN 0.292 nan 8.280 nan 0.000 0.495 112 D N 0.138 120.477 120.400 -0.101 0.000 2.106 112 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 112 D C 2.479 178.607 176.300 -0.286 0.000 0.997 112 D CA 1.845 55.774 54.000 -0.117 0.000 0.834 112 D CB -0.210 40.612 40.800 0.037 0.000 0.956 112 D HN 0.159 nan 8.370 nan 0.000 0.448 113 S N -0.551 114.776 115.700 -0.623 0.000 2.374 113 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 113 S C 1.870 176.107 174.600 -0.606 0.000 1.037 113 S CA 1.500 59.072 58.200 -1.047 0.000 1.024 113 S CB -0.448 61.860 63.200 -1.486 0.000 0.861 113 S HN 0.267 nan 8.310 nan 0.000 0.456 114 N N 0.865 119.168 118.700 -0.661 0.000 2.104 114 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 114 N C 1.811 176.938 175.510 -0.637 0.000 1.024 114 N CA 1.555 54.159 53.050 -0.742 0.000 0.853 114 N CB -0.705 37.122 38.487 -1.100 0.000 1.008 114 N HN 0.339 nan 8.380 nan 0.000 0.424 115 V N 1.472 121.071 119.914 -0.523 0.000 2.307 115 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 115 V C 2.436 178.458 176.094 -0.120 0.000 1.045 115 V CA 1.307 63.409 62.300 -0.331 0.000 1.024 115 V CB -0.425 31.244 31.823 -0.256 0.000 0.651 115 V HN 0.302 nan 8.190 nan 0.000 0.449 116 K N 0.206 120.566 120.400 -0.066 0.000 2.147 116 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 116 K C 1.913 178.600 176.600 0.144 0.000 1.049 116 K CA 1.560 57.927 56.287 0.133 0.000 0.936 116 K CB -0.095 32.520 32.500 0.192 0.000 0.722 116 K HN 0.466 nan 8.250 nan 0.000 0.446 117 N N 0.910 119.607 118.700 -0.006 0.000 2.250 117 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 117 N C 1.728 177.250 175.510 0.019 0.000 1.017 117 N CA 0.596 53.648 53.050 0.004 0.000 0.866 117 N CB -0.180 38.263 38.487 -0.074 0.000 0.985 117 N HN 0.134 nan 8.380 nan 0.000 0.429 118 L N 0.449 121.651 121.223 -0.034 0.000 1.994 118 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 118 L C 2.238 179.167 176.870 0.099 0.000 1.071 118 L CA 1.517 56.351 54.840 -0.010 0.000 0.745 118 L CB -1.009 40.989 42.059 -0.102 0.000 0.892 118 L HN 0.100 nan 8.230 nan 0.000 0.431 119 Y N 0.317 120.644 120.300 0.044 0.000 2.193 119 Y HA -0.305 4.245 4.550 -0.000 0.000 0.285 119 Y C 2.138 178.171 175.900 0.222 0.000 1.166 119 Y CA 2.205 60.412 58.100 0.179 0.000 1.181 119 Y CB -0.266 38.345 38.460 0.253 0.000 0.976 119 Y HN 0.356 nan 8.280 nan 0.000 0.520 120 D N -0.131 120.401 120.400 0.220 0.000 2.123 120 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 120 D C 1.962 178.280 176.300 0.030 0.000 0.976 120 D CA 1.141 55.212 54.000 0.118 0.000 0.831 120 D CB -0.325 40.561 40.800 0.143 0.000 0.974 120 D HN 0.288 nan 8.370 nan 0.000 0.469 121 K N 0.492 120.919 120.400 0.045 0.000 2.442 121 K HA -0.080 4.240 4.320 -0.000 0.000 0.199 121 K C 1.338 177.944 176.600 0.010 0.000 1.044 121 K CA 0.541 56.849 56.287 0.034 0.000 0.941 121 K CB 0.276 32.809 32.500 0.055 0.000 0.759 121 K HN 0.005 nan 8.250 nan 0.000 0.472 122 V N -0.176 119.723 119.914 -0.024 0.000 2.922 122 V HA -0.020 4.100 4.120 -0.000 0.000 0.242 122 V C 2.241 178.097 176.094 -0.396 0.000 1.094 122 V CA 0.669 62.903 62.300 -0.110 0.000 1.106 122 V CB -0.123 31.727 31.823 0.045 0.000 0.799 122 V HN 0.297 nan 8.190 nan 0.000 0.474 123 R N 0.409 120.695 120.500 -0.356 0.000 2.082 123 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 123 R C 2.184 178.314 176.300 -0.283 0.000 1.136 123 R CA 1.970 57.814 56.100 -0.427 0.000 0.935 123 R CB -0.554 29.706 30.300 -0.067 0.000 0.842 123 R HN 0.385 nan 8.270 nan 0.000 0.430 124 L N 1.235 122.381 121.223 -0.128 0.000 2.633 124 L HA -0.013 4.326 4.340 -0.000 0.000 0.235 124 L C 1.941 178.778 176.870 -0.055 0.000 1.163 124 L CA 1.719 56.520 54.840 -0.064 0.000 0.859 124 L CB -0.587 41.463 42.059 -0.016 0.000 0.973 124 L HN 0.539 nan 8.230 nan 0.000 0.451 125 Q N -1.124 118.617 119.800 -0.098 0.000 2.389 125 Q HA 0.067 4.407 4.340 -0.000 0.000 0.201 125 Q C 2.092 178.105 176.000 0.021 0.000 0.956 125 Q CA 0.661 56.455 55.803 -0.014 0.000 0.871 125 Q CB -0.160 28.576 28.738 -0.003 0.000 0.990 125 Q HN 0.617 nan 8.270 nan 0.000 0.554 126 L N 0.753 121.880 121.223 -0.161 0.000 2.447 126 L HA -0.195 4.145 4.340 -0.000 0.000 0.225 126 L C 1.581 178.441 176.870 -0.016 0.000 1.148 126 L CA 0.610 55.375 54.840 -0.125 0.000 0.808 126 L CB -0.641 41.116 42.059 -0.503 0.000 0.928 126 L HN 0.126 nan 8.230 nan 0.000 0.448 127 R N -0.323 120.145 120.500 -0.053 0.000 3.667 127 R HA -0.384 3.956 4.340 -0.000 0.000 0.512 127 R C 1.313 177.632 176.300 0.033 0.000 0.242 127 R CA 1.972 58.069 56.100 -0.004 0.000 1.587 127 R CB -2.049 28.271 30.300 0.034 0.000 0.889 127 R HN 0.666 nan 8.270 nan 0.000 0.605 128 D N 0.792 121.241 120.400 0.083 0.000 2.427 128 D HA 0.277 4.917 4.640 -0.000 0.000 0.224 128 D C 0.941 177.378 176.300 0.227 0.000 1.157 128 D CA 0.400 54.477 54.000 0.129 0.000 0.828 128 D CB -0.282 40.553 40.800 0.058 0.000 0.974 128 D HN 0.494 nan 8.370 nan 0.000 0.498 129 N N -0.048 118.816 118.700 0.272 0.000 2.356 129 N HA 0.324 5.064 4.740 -0.000 0.000 0.178 129 N C 0.618 176.418 175.510 0.483 0.000 1.075 129 N CA 0.664 53.953 53.050 0.398 0.000 0.889 129 N CB 1.254 39.989 38.487 0.413 0.000 0.999 129 N HN 0.554 nan 8.380 nan 0.000 0.464 130 A N 0.076 123.015 122.820 0.199 0.000 2.479 130 A HA 0.519 4.839 4.320 -0.000 0.000 0.296 130 A C -0.793 176.659 177.584 -0.219 0.000 1.121 130 A CA -0.572 51.347 52.037 -0.196 0.000 0.743 130 A CB 1.891 20.596 19.000 -0.492 0.000 1.323 130 A HN -0.111 nan 8.150 nan 0.000 0.415 131 K N 0.682 120.858 120.400 -0.373 0.000 2.235 131 K HA 0.379 4.699 4.320 -0.000 0.000 0.266 131 K C -0.469 176.160 176.600 0.048 0.000 0.980 131 K CA -0.361 55.821 56.287 -0.175 0.000 0.849 131 K CB 1.235 33.548 32.500 -0.311 0.000 1.098 131 K HN 0.835 nan 8.250 nan 0.000 0.445 132 E N 3.495 123.787 120.200 0.153 0.000 2.265 132 E HA 0.077 4.427 4.350 -0.000 0.000 0.272 132 E C 0.419 177.037 176.600 0.031 0.000 1.067 132 E CA -0.313 56.197 56.400 0.183 0.000 0.900 132 E CB 0.551 30.388 29.700 0.229 0.000 1.017 132 E HN 0.479 nan 8.360 nan 0.000 0.431 133 L N 3.634 124.833 121.223 -0.040 0.000 2.418 133 L HA 0.178 4.518 4.340 -0.000 0.000 0.218 133 L C 1.616 178.480 176.870 -0.011 0.000 1.125 133 L CA 1.265 56.088 54.840 -0.028 0.000 0.835 133 L CB -0.610 41.427 42.059 -0.037 0.000 0.953 133 L HN 0.916 nan 8.230 nan 0.000 0.454 134 G N 0.798 109.589 108.800 -0.015 0.000 2.147 134 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 134 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 134 G C 0.630 175.581 174.900 0.085 0.000 1.005 134 G CA 0.622 45.720 45.100 -0.004 0.000 0.713 134 G HN 0.503 nan 8.290 nan 0.000 0.515 135 N N -0.674 118.082 118.700 0.094 0.000 2.160 135 N HA 0.386 5.126 4.740 -0.000 0.000 0.226 135 N C 1.396 176.954 175.510 0.081 0.000 1.256 135 N CA 0.807 53.913 53.050 0.093 0.000 0.890 135 N CB 0.234 38.753 38.487 0.054 0.000 1.116 135 N HN 1.521 nan 8.380 nan 0.000 0.517 136 G N -0.009 108.893 108.800 0.169 0.000 2.176 136 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 136 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 136 G C -0.113 174.869 174.900 0.136 0.000 0.986 136 G CA 0.183 45.394 45.100 0.185 0.000 0.643 136 G HN 0.460 nan 8.290 nan 0.000 0.522 137 C N -0.271 119.007 119.300 -0.037 0.000 2.470 137 C HA 0.865 5.325 4.460 -0.000 0.000 0.341 137 C C -0.130 174.611 174.990 -0.416 0.000 1.190 137 C CA -0.669 58.277 59.018 -0.120 0.000 1.904 137 C CB 0.899 28.642 27.740 0.004 0.000 2.354 137 C HN 0.305 nan 8.230 nan 0.000 0.509 138 F N 1.045 120.958 119.950 -0.062 0.000 2.539 138 F HA 0.377 4.904 4.527 -0.000 0.000 0.328 138 F C 0.102 175.659 175.800 -0.406 0.000 1.148 138 F CA -0.347 57.504 58.000 -0.249 0.000 0.940 138 F CB 1.061 39.846 39.000 -0.359 0.000 1.194 138 F HN 0.575 nan 8.300 nan 0.000 0.438 139 E N 4.733 124.833 120.200 -0.168 0.000 2.092 139 E HA 0.372 4.722 4.350 -0.000 0.000 0.271 139 E C -0.817 175.616 176.600 -0.279 0.000 0.919 139 E CA -0.699 55.596 56.400 -0.174 0.000 0.760 139 E CB 0.821 30.470 29.700 -0.085 0.000 1.106 139 E HN 0.344 nan 8.360 nan 0.000 0.408 140 F N 2.453 122.321 119.950 -0.137 0.000 2.527 140 F HA 0.060 4.587 4.527 -0.000 0.000 0.316 140 F C 0.922 176.558 175.800 -0.272 0.000 1.258 140 F CA -0.027 57.871 58.000 -0.169 0.000 1.314 140 F CB -0.098 38.887 39.000 -0.025 0.000 1.200 140 F HN 0.547 nan 8.300 nan 0.000 0.577 141 Y N -1.871 118.467 120.300 0.063 0.000 2.265 141 Y HA 0.103 4.653 4.550 -0.000 0.000 0.290 141 Y C 0.943 176.699 175.900 -0.239 0.000 1.137 141 Y CA 0.314 58.300 58.100 -0.190 0.000 1.147 141 Y CB -0.426 37.759 38.460 -0.457 0.000 1.104 141 Y HN 0.264 nan 8.280 nan 0.000 0.514 142 H N 1.370 120.612 119.070 0.287 0.000 2.562 142 H HA 0.356 4.912 4.556 -0.000 0.000 0.314 142 H C 0.458 175.820 175.328 0.056 0.000 1.079 142 H CA -0.556 55.573 56.048 0.135 0.000 1.349 142 H CB 0.408 30.230 29.762 0.100 0.000 1.432 142 H HN 0.198 nan 8.280 nan 0.000 0.479 143 K N 1.506 121.957 120.400 0.085 0.000 2.579 143 K HA 0.054 4.374 4.320 -0.000 0.000 0.277 143 K C 0.400 176.910 176.600 -0.151 0.000 0.985 143 K CA 0.728 56.986 56.287 -0.048 0.000 1.088 143 K CB -0.797 31.684 32.500 -0.030 0.000 0.836 143 K HN 0.881 nan 8.250 nan 0.000 0.487 144 c N 3.465 121.850 118.600 -0.358 0.000 2.698 144 c HA 0.796 5.366 4.570 -0.000 0.000 0.309 144 c C -0.840 173.012 174.090 -0.396 0.000 1.186 144 c CA 0.046 56.093 56.329 -0.470 0.000 1.474 144 c CB 1.048 42.945 42.510 -1.022 0.000 2.020 144 c HN 1.115 nan 8.230 nan 0.000 0.474 145 D N 2.701 122.938 120.400 -0.272 0.000 2.726 145 D HA 0.218 4.858 4.640 -0.000 0.000 0.241 145 D C 0.496 176.661 176.300 -0.225 0.000 1.150 145 D CA -0.393 53.472 54.000 -0.226 0.000 1.089 145 D CB 0.367 41.075 40.800 -0.154 0.000 1.260 145 D HN 0.715 nan 8.370 nan 0.000 0.637 146 N N -0.107 118.470 118.700 -0.205 0.000 2.188 146 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 146 N C 1.582 177.019 175.510 -0.121 0.000 1.018 146 N CA 1.183 54.112 53.050 -0.201 0.000 0.858 146 N CB 0.046 38.427 38.487 -0.177 0.000 0.989 146 N HN 0.555 nan 8.380 nan 0.000 0.426 147 E N 0.615 120.761 120.200 -0.090 0.000 2.208 147 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 147 E C 2.028 178.607 176.600 -0.035 0.000 0.988 147 E CA 0.685 57.054 56.400 -0.050 0.000 0.828 147 E CB -0.269 29.408 29.700 -0.038 0.000 0.763 147 E HN 0.325 nan 8.360 nan 0.000 0.478 148 c N -0.029 118.533 118.600 -0.063 0.000 2.519 148 c HA 0.151 4.721 4.570 -0.000 0.000 0.281 148 c C 2.493 176.543 174.090 -0.067 0.000 1.331 148 c CA 0.307 56.614 56.329 -0.037 0.000 1.725 148 c CB -0.485 41.969 42.510 -0.094 0.000 2.079 148 c HN 0.432 nan 8.230 nan 0.000 0.496 149 M N 2.120 121.648 119.600 -0.119 0.000 2.065 149 M HA 0.015 4.495 4.480 -0.000 0.000 0.259 149 M C 2.281 178.533 176.300 -0.081 0.000 1.069 149 M CA 2.720 57.964 55.300 -0.094 0.000 1.110 149 M CB -0.989 31.531 32.600 -0.133 0.000 1.328 149 M HN 0.554 nan 8.290 nan 0.000 0.405 150 E N -0.849 119.313 120.200 -0.063 0.000 2.501 150 E HA -0.107 4.243 4.350 -0.000 0.000 0.203 150 E C 1.859 178.444 176.600 -0.024 0.000 1.072 150 E CA 1.534 57.907 56.400 -0.044 0.000 0.885 150 E CB -1.151 28.536 29.700 -0.022 0.000 0.813 150 E HN 0.694 nan 8.360 nan 0.000 0.556 151 S N -0.285 115.414 115.700 -0.002 0.000 2.356 151 S HA -0.055 4.415 4.470 -0.000 0.000 0.219 151 S C 2.321 176.958 174.600 0.061 0.000 1.036 151 S CA 0.961 59.209 58.200 0.080 0.000 0.965 151 S CB -0.083 63.253 63.200 0.227 0.000 0.864 151 S HN 0.475 nan 8.310 nan 0.000 0.471 152 V N 2.919 122.800 119.914 -0.055 0.000 2.282 152 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 152 V C 2.271 178.310 176.094 -0.092 0.000 1.057 152 V CA 1.733 63.966 62.300 -0.111 0.000 1.032 152 V CB -0.722 30.971 31.823 -0.217 0.000 0.645 152 V HN 0.438 nan 8.190 nan 0.000 0.447 153 K N 0.152 120.419 120.400 -0.221 0.000 2.097 153 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 153 K C 1.995 178.575 176.600 -0.033 0.000 1.050 153 K CA 1.533 57.665 56.287 -0.260 0.000 0.938 153 K CB -0.389 31.888 32.500 -0.371 0.000 0.718 153 K HN 0.348 nan 8.250 nan 0.000 0.442 154 N N 0.223 118.917 118.700 -0.010 0.000 2.519 154 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 154 N C 0.946 176.490 175.510 0.057 0.000 1.062 154 N CA 1.163 54.232 53.050 0.033 0.000 0.910 154 N CB -0.035 38.473 38.487 0.035 0.000 0.958 154 N HN 0.393 nan 8.380 nan 0.000 0.445 155 G N -2.456 106.386 108.800 0.069 0.000 2.189 155 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 155 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 155 G C 0.643 175.596 174.900 0.090 0.000 0.975 155 G CA 1.177 46.329 45.100 0.087 0.000 0.644 155 G HN 0.697 nan 8.290 nan 0.000 0.537 156 T N -0.691 113.918 114.554 0.092 0.000 3.242 156 T HA 0.587 4.937 4.350 -0.000 0.000 0.253 156 T C 0.096 174.864 174.700 0.113 0.000 0.946 156 T CA -0.176 61.972 62.100 0.079 0.000 0.944 156 T CB -0.010 68.889 68.868 0.052 0.000 1.122 156 T HN 0.666 nan 8.240 nan 0.000 0.546 157 Y N 1.763 122.068 120.300 0.008 0.000 2.301 157 Y HA 0.430 4.980 4.550 -0.000 0.000 0.325 157 Y C 0.462 176.368 175.900 0.010 0.000 1.203 157 Y CA 0.372 58.478 58.100 0.010 0.000 1.255 157 Y CB 0.559 39.029 38.460 0.016 0.000 1.232 157 Y HN 0.715 nan 8.280 nan 0.000 0.501 158 D N 0.298 120.150 120.400 -0.914 0.000 9.701 158 D HA -0.043 4.597 4.640 -0.000 0.000 0.276 158 D C -0.372 175.739 176.300 -0.315 0.000 2.723 158 D CA 0.084 53.662 54.000 -0.703 0.000 2.595 158 D CB -1.940 38.612 40.800 -0.414 0.000 1.021 158 D HN 1.640 nan 8.370 nan 0.000 0.736 159 Y N -1.409 118.744 120.300 -0.245 0.000 2.688 159 Y HA 0.557 5.107 4.550 -0.000 0.000 0.311 159 Y C 0.667 176.508 175.900 -0.098 0.000 1.185 159 Y CA 1.883 59.904 58.100 -0.132 0.000 1.336 159 Y CB -1.723 36.676 38.460 -0.101 0.000 1.015 159 Y HN 1.516 nan 8.280 nan 0.000 0.522 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 160 P CB 0.000 31.656 31.700 -0.073 0.000 0.726