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 1o81_1_B DATA FIRST_RESID 17 DATA SEQUENCE SGLKKFFPYS TNVLKGAAAD IALPSLAGKT VFFYFSASWC PPCRAFTPQL DATA SEQUENCE IDFYKAHAEK KNFEVMLISW DESAEDFKDY YAKMPWLALP FEDRKGMEFL DATA SEQUENCE TTGFDVKSIP TLVGVEADSG NIITTQARTM VVKDPEAKDF PWPNV 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.684 174.600 0.141 0.000 1.055 17 S CA 0.000 58.259 58.200 0.098 0.000 1.107 17 S CB 0.000 63.257 63.200 0.095 0.000 0.593 18 G N 0.673 109.564 108.800 0.150 0.000 2.476 18 G HA2 -0.159 3.801 3.960 0.001 0.000 0.218 18 G HA3 -0.159 3.801 3.960 0.001 0.000 0.218 18 G C 1.227 176.347 174.900 0.367 0.000 1.164 18 G CA 1.267 46.495 45.100 0.214 0.000 0.768 18 G HN 0.912 nan 8.290 nan 0.000 0.560 19 L N 0.915 122.328 121.223 0.316 0.000 2.141 19 L HA 0.092 4.433 4.340 0.001 0.000 0.209 19 L C 2.579 179.786 176.870 0.561 0.000 1.094 19 L CA 2.306 57.379 54.840 0.388 0.000 0.763 19 L CB -0.348 41.840 42.059 0.215 0.000 0.908 19 L HN 0.341 nan 8.230 nan 0.000 0.437 20 K N -0.950 119.678 120.400 0.380 0.000 2.504 20 K HA -0.102 4.218 4.320 0.001 0.000 0.195 20 K C 1.529 178.333 176.600 0.339 0.000 1.036 20 K CA 0.420 56.937 56.287 0.383 0.000 0.984 20 K CB 0.084 32.702 32.500 0.197 0.000 0.788 20 K HN 0.189 nan 8.250 nan 0.000 0.488 21 K N 0.191 120.773 120.400 0.304 0.000 2.283 21 K HA -0.105 4.215 4.320 0.001 0.000 0.202 21 K C 1.333 178.007 176.600 0.125 0.000 1.048 21 K CA 0.936 57.312 56.287 0.148 0.000 0.948 21 K CB -0.152 32.390 32.500 0.069 0.000 0.742 21 K HN 0.217 nan 8.250 nan 0.000 0.458 22 F N -0.416 119.601 119.950 0.112 0.000 2.748 22 F HA 0.036 4.563 4.527 0.001 0.000 0.299 22 F C 0.516 176.084 175.800 -0.388 0.000 1.154 22 F CA 0.400 58.351 58.000 -0.082 0.000 1.446 22 F CB -0.024 38.870 39.000 -0.178 0.000 1.112 22 F HN -0.164 nan 8.300 nan 0.000 0.584 23 F N 0.587 120.668 119.950 0.219 0.000 2.542 23 F HA 0.334 4.862 4.527 0.001 0.000 0.323 23 F C -1.688 174.033 175.800 -0.131 0.000 1.411 23 F CA -2.105 55.951 58.000 0.093 0.000 1.124 23 F CB 0.181 39.276 39.000 0.158 0.000 1.331 23 F HN -0.224 nan 8.300 nan 0.000 0.560 24 P HA -0.130 nan 4.420 nan 0.000 0.226 24 P C 0.467 177.393 177.300 -0.622 0.000 1.153 24 P CA 1.517 64.245 63.100 -0.621 0.000 0.777 24 P CB 0.073 31.069 31.700 -1.173 0.000 0.794 25 Y N -1.500 118.756 120.300 -0.073 0.000 2.453 25 Y HA 0.303 4.854 4.550 0.001 0.000 0.247 25 Y C 0.939 176.858 175.900 0.032 0.000 1.124 25 Y CA -0.154 57.929 58.100 -0.027 0.000 1.243 25 Y CB 0.421 38.858 38.460 -0.039 0.000 1.213 25 Y HN -0.200 nan 8.280 nan 0.000 0.523 26 S N -0.234 115.589 115.700 0.204 0.000 2.502 26 S HA 0.309 4.779 4.470 0.001 0.000 0.304 26 S C 0.856 175.514 174.600 0.096 0.000 1.097 26 S CA -0.350 57.946 58.200 0.161 0.000 1.045 26 S CB 1.409 64.734 63.200 0.209 0.000 1.019 26 S HN 0.378 nan 8.310 nan 0.000 0.481 27 T N -0.669 113.914 114.554 0.048 0.000 2.990 27 T HA 0.242 4.593 4.350 0.001 0.000 0.250 27 T C 0.298 174.987 174.700 -0.018 0.000 1.041 27 T CA -0.018 62.090 62.100 0.013 0.000 1.010 27 T CB -0.026 68.853 68.868 0.018 0.000 1.003 27 T HN 0.387 nan 8.240 nan 0.000 0.499 28 N N 1.475 120.170 118.700 -0.008 0.000 2.272 28 N HA 0.647 5.387 4.740 0.001 0.000 0.305 28 N C -0.991 174.504 175.510 -0.025 0.000 1.103 28 N CA -0.557 52.483 53.050 -0.016 0.000 0.791 28 N CB 2.722 41.218 38.487 0.015 0.000 1.356 28 N HN 0.289 nan 8.380 nan 0.000 0.486 29 V N -1.561 118.332 119.914 -0.034 0.000 3.040 29 V HA 0.632 4.752 4.120 0.001 0.000 0.312 29 V C -0.196 175.924 176.094 0.043 0.000 1.115 29 V CA -1.060 61.234 62.300 -0.010 0.000 0.998 29 V CB 1.590 33.367 31.823 -0.076 0.000 1.042 29 V HN 0.411 nan 8.190 nan 0.000 0.433 30 L N 1.870 123.139 121.223 0.077 0.000 2.395 30 L HA 0.698 5.039 4.340 0.001 0.000 0.269 30 L C -0.085 176.902 176.870 0.195 0.000 1.133 30 L CA -0.273 54.652 54.840 0.142 0.000 0.812 30 L CB 1.135 43.294 42.059 0.167 0.000 1.125 30 L HN 0.783 nan 8.230 nan 0.000 0.452 31 K N 1.828 122.362 120.400 0.223 0.000 2.695 31 K HA 0.607 4.927 4.320 0.001 0.000 0.255 31 K C -0.436 176.247 176.600 0.138 0.000 1.016 31 K CA 0.429 56.837 56.287 0.202 0.000 0.928 31 K CB 1.092 33.664 32.500 0.120 0.000 1.235 31 K HN 0.800 nan 8.250 nan 0.000 0.467 32 G N 2.570 111.420 108.800 0.084 0.000 2.568 32 G HA2 -0.099 3.862 3.960 0.001 0.000 0.222 32 G HA3 -0.099 3.862 3.960 0.001 0.000 0.222 32 G C 0.772 175.603 174.900 -0.115 0.000 1.321 32 G CA 0.110 45.161 45.100 -0.082 0.000 0.893 32 G HN 0.993 nan 8.290 nan 0.000 0.569 33 A N -0.693 122.063 122.820 -0.107 0.000 1.842 33 A HA 0.398 4.719 4.320 0.001 0.000 0.217 33 A C 2.235 179.818 177.584 -0.001 0.000 1.206 33 A CA 4.187 56.170 52.037 -0.089 0.000 0.630 33 A CB -0.702 18.257 19.000 -0.068 0.000 0.839 33 A HN 2.622 nan 8.150 nan 0.000 0.447 34 A N -2.238 120.600 122.820 0.029 0.000 2.676 34 A HA 0.671 4.992 4.320 0.001 0.000 0.258 34 A C 0.209 177.836 177.584 0.072 0.000 0.898 34 A CA 0.569 52.648 52.037 0.069 0.000 1.087 34 A CB -0.454 18.576 19.000 0.049 0.000 1.214 34 A HN 1.303 nan 8.150 nan 0.000 0.474 35 A N 0.477 123.345 122.820 0.080 0.000 2.320 35 A HA 0.771 5.091 4.320 0.001 0.000 0.334 35 A C -0.567 177.072 177.584 0.092 0.000 1.147 35 A CA -0.071 52.008 52.037 0.070 0.000 0.820 35 A CB 0.795 19.825 19.000 0.050 0.000 1.218 35 A HN 0.652 nan 8.150 nan 0.000 0.482 36 D N -0.869 119.574 120.400 0.071 0.000 2.581 36 D HA 0.657 5.298 4.640 0.001 0.000 0.232 36 D C -0.567 175.759 176.300 0.043 0.000 1.143 36 D CA -0.523 53.518 54.000 0.068 0.000 0.881 36 D CB 1.343 42.183 40.800 0.067 0.000 1.500 36 D HN 0.720 nan 8.370 nan 0.000 0.458 37 I N -2.575 118.014 120.570 0.031 0.000 2.865 37 I HA 0.806 4.977 4.170 0.001 0.000 0.302 37 I C -0.566 175.547 176.117 -0.006 0.000 1.140 37 I CA -1.771 59.537 61.300 0.013 0.000 1.021 37 I CB 2.093 40.100 38.000 0.013 0.000 1.233 37 I HN 0.597 nan 8.210 nan 0.000 0.427 38 A N 3.987 126.802 122.820 -0.008 0.000 2.511 38 A HA 0.311 4.632 4.320 0.001 0.000 0.242 38 A C -0.055 177.502 177.584 -0.045 0.000 1.069 38 A CA -0.268 51.758 52.037 -0.019 0.000 0.763 38 A CB 0.140 19.135 19.000 -0.009 0.000 1.001 38 A HN 0.767 nan 8.150 nan 0.000 0.498 39 L N 5.371 126.548 121.223 -0.078 0.000 2.700 39 L HA 0.154 4.494 4.340 0.001 0.000 0.276 39 L C -1.529 175.287 176.870 -0.089 0.000 1.200 39 L CA -0.509 54.243 54.840 -0.146 0.000 0.951 39 L CB -0.293 41.651 42.059 -0.191 0.000 1.226 39 L HN 0.582 nan 8.230 nan 0.000 0.489 40 P HA 0.206 nan 4.420 nan 0.000 0.277 40 P C 0.054 177.343 177.300 -0.018 0.000 1.240 40 P CA -0.330 62.748 63.100 -0.037 0.000 0.798 40 P CB 1.181 32.865 31.700 -0.027 0.000 0.979 41 S N 1.727 117.431 115.700 0.008 0.000 2.414 41 S HA -0.049 4.422 4.470 0.001 0.000 0.227 41 S C 1.296 175.916 174.600 0.035 0.000 1.022 41 S CA 0.139 58.358 58.200 0.032 0.000 0.958 41 S CB -1.092 62.128 63.200 0.034 0.000 0.797 41 S HN 0.484 nan 8.310 nan 0.000 0.493 42 L N 0.431 121.667 121.223 0.022 0.000 3.737 42 L HA -0.206 4.135 4.340 0.001 0.000 0.418 42 L C 0.645 177.533 176.870 0.030 0.000 1.216 42 L CA -0.125 54.729 54.840 0.023 0.000 0.915 42 L CB -2.684 39.388 42.059 0.021 0.000 1.834 42 L HN 0.546 nan 8.230 nan 0.000 0.943 43 A N 0.103 122.941 122.820 0.030 0.000 2.531 43 A HA 0.432 4.753 4.320 0.001 0.000 0.236 43 A C 1.670 179.272 177.584 0.030 0.000 1.062 43 A CA 0.904 52.961 52.037 0.033 0.000 0.760 43 A CB 0.336 19.354 19.000 0.030 0.000 0.995 43 A HN 1.462 nan 8.150 nan 0.000 0.501 44 G N 1.179 109.998 108.800 0.033 0.000 2.196 44 G HA2 -0.282 3.679 3.960 0.001 0.000 0.268 44 G HA3 -0.282 3.679 3.960 0.001 0.000 0.268 44 G C 0.459 175.384 174.900 0.041 0.000 0.975 44 G CA 1.190 46.310 45.100 0.033 0.000 0.648 44 G HN 0.862 nan 8.290 nan 0.000 0.538 45 K N 0.174 120.600 120.400 0.044 0.000 2.090 45 K HA 0.539 4.860 4.320 0.001 0.000 0.249 45 K C -0.148 176.487 176.600 0.060 0.000 0.995 45 K CA -0.207 56.119 56.287 0.065 0.000 0.914 45 K CB 0.814 33.349 32.500 0.058 0.000 1.057 45 K HN 0.060 nan 8.250 nan 0.000 0.462 46 T N 1.406 116.023 114.554 0.105 0.000 2.767 46 T HA 0.295 4.646 4.350 0.001 0.000 0.284 46 T C -0.761 173.930 174.700 -0.015 0.000 0.973 46 T CA -0.590 61.517 62.100 0.011 0.000 0.996 46 T CB 0.897 69.802 68.868 0.062 0.000 0.927 46 T HN 0.132 nan 8.240 nan 0.000 0.456 47 V N 4.844 124.667 119.914 -0.151 0.000 2.384 47 V HA 0.482 4.602 4.120 0.001 0.000 0.287 47 V C -0.766 175.169 176.094 -0.264 0.000 1.020 47 V CA -0.876 61.338 62.300 -0.144 0.000 0.850 47 V CB 0.873 32.608 31.823 -0.147 0.000 0.987 47 V HN 0.758 nan 8.190 nan 0.000 0.436 48 F N 4.534 124.461 119.950 -0.039 0.000 2.404 48 F HA 0.583 5.110 4.527 0.001 0.000 0.354 48 F C -0.051 175.616 175.800 -0.222 0.000 1.122 48 F CA -0.635 57.338 58.000 -0.045 0.000 1.080 48 F CB 1.086 40.068 39.000 -0.029 0.000 1.131 48 F HN 0.319 nan 8.300 nan 0.000 0.471 49 F N 3.871 123.849 119.950 0.045 0.000 2.411 49 F HA 0.211 4.738 4.527 0.001 0.000 0.355 49 F C -0.352 175.423 175.800 -0.041 0.000 1.117 49 F CA -0.721 57.216 58.000 -0.106 0.000 1.139 49 F CB 0.450 39.294 39.000 -0.259 0.000 1.120 49 F HN 0.302 nan 8.300 nan 0.000 0.493 50 Y N 5.268 125.459 120.300 -0.182 0.000 2.402 50 Y HA 0.454 5.005 4.550 0.001 0.000 0.332 50 Y C -1.395 174.387 175.900 -0.197 0.000 0.960 50 Y CA -2.291 55.728 58.100 -0.134 0.000 1.228 50 Y CB 0.138 38.446 38.460 -0.253 0.000 1.120 50 Y HN 0.376 nan 8.280 nan 0.000 0.491 51 F N 4.190 123.984 119.950 -0.260 0.000 2.404 51 F HA 0.536 5.063 4.527 0.001 0.000 0.358 51 F C 0.608 175.954 175.800 -0.757 0.000 1.120 51 F CA 0.092 57.806 58.000 -0.477 0.000 1.144 51 F CB 1.234 39.915 39.000 -0.532 0.000 1.133 51 F HN 0.426 nan 8.300 nan 0.000 0.495 52 S N 2.060 117.439 115.700 -0.536 0.000 2.636 52 S HA 0.928 5.398 4.470 0.001 0.000 0.268 52 S C -1.568 172.827 174.600 -0.341 0.000 1.159 52 S CA -0.245 57.635 58.200 -0.533 0.000 0.815 52 S CB 1.446 64.186 63.200 -0.768 0.000 1.130 52 S HN 0.975 nan 8.310 nan 0.000 0.471 53 A N 0.629 123.107 122.820 -0.570 0.000 2.608 53 A HA 0.650 4.971 4.320 0.001 0.000 0.292 53 A C 0.716 177.557 177.584 -1.238 0.000 1.066 53 A CA 0.198 51.690 52.037 -0.909 0.000 0.676 53 A CB 0.498 18.834 19.000 -1.107 0.000 1.277 53 A HN 1.580 nan 8.150 nan 0.000 0.413 54 S N 0.173 115.124 115.700 -1.249 0.000 2.419 54 S HA -0.136 4.334 4.470 0.001 0.000 0.233 54 S C 1.240 175.704 174.600 -0.227 0.000 1.016 54 S CA 1.677 59.452 58.200 -0.708 0.000 0.974 54 S CB -0.583 62.424 63.200 -0.320 0.000 0.786 54 S HN 1.269 nan 8.310 nan 0.000 0.492 55 W N 0.498 121.723 121.300 -0.125 0.000 3.377 55 W HA 0.484 5.145 4.660 0.001 0.000 0.277 55 W C 0.178 176.699 176.519 0.004 0.000 1.311 55 W CA -0.889 56.440 57.345 -0.027 0.000 1.703 55 W CB -1.273 28.192 29.460 0.009 0.000 1.095 55 W HN 0.321 nan 8.180 nan 0.000 0.715 56 C N 4.287 123.540 119.300 -0.078 0.000 2.294 56 C HA 0.346 4.807 4.460 0.001 0.000 0.319 56 C C -0.651 174.348 174.990 0.015 0.000 1.164 56 C CA -2.021 56.962 59.018 -0.059 0.000 1.497 56 C CB 0.481 28.019 27.740 -0.337 0.000 2.061 56 C HN -0.105 nan 8.230 nan 0.000 0.438 57 P HA -0.064 nan 4.420 nan 0.000 0.215 57 P C -1.387 175.960 177.300 0.078 0.000 1.157 57 P CA 1.933 65.079 63.100 0.077 0.000 0.868 57 P CB -0.642 31.106 31.700 0.080 0.000 0.788 58 P HA -0.096 nan 4.420 nan 0.000 0.220 58 P C 1.094 178.473 177.300 0.131 0.000 1.148 58 P CA 1.134 64.279 63.100 0.076 0.000 0.803 58 P CB -0.578 31.142 31.700 0.035 0.000 0.782 59 C N 0.030 119.397 119.300 0.111 0.000 2.432 59 C HA -0.062 4.399 4.460 0.001 0.000 0.277 59 C C 2.990 178.138 174.990 0.263 0.000 1.249 59 C CA 0.844 59.984 59.018 0.204 0.000 1.725 59 C CB -1.752 26.021 27.740 0.054 0.000 2.028 59 C HN 0.257 nan 8.230 nan 0.000 0.477 60 R N 0.807 121.414 120.500 0.179 0.000 2.120 60 R HA -0.113 4.227 4.340 0.001 0.000 0.234 60 R C 2.119 178.506 176.300 0.146 0.000 1.123 60 R CA 1.613 57.813 56.100 0.168 0.000 0.975 60 R CB -0.267 30.107 30.300 0.123 0.000 0.866 60 R HN 0.531 nan 8.270 nan 0.000 0.446 61 A N -0.277 122.633 122.820 0.151 0.000 1.930 61 A HA -0.099 4.222 4.320 0.001 0.000 0.215 61 A C 1.796 179.492 177.584 0.186 0.000 1.176 61 A CA 0.673 52.792 52.037 0.138 0.000 0.632 61 A CB -0.453 18.618 19.000 0.120 0.000 0.819 61 A HN 0.471 nan 8.150 nan 0.000 0.445 62 F N 1.127 121.121 119.950 0.073 0.000 2.270 62 F HA -0.009 4.519 4.527 0.001 0.000 0.295 62 F C 2.322 178.165 175.800 0.073 0.000 1.087 62 F CA 1.844 59.879 58.000 0.057 0.000 1.365 62 F CB -0.752 38.283 39.000 0.058 0.000 1.056 62 F HN 0.171 nan 8.300 nan 0.000 0.506 63 T N 2.295 116.864 114.554 0.026 0.000 2.624 63 T HA -0.184 4.167 4.350 0.001 0.000 0.268 63 T C -0.491 174.133 174.700 -0.126 0.000 1.041 63 T CA 2.488 64.567 62.100 -0.035 0.000 1.159 63 T CB -1.419 67.562 68.868 0.189 0.000 0.863 63 T HN 0.199 nan 8.240 nan 0.000 0.434 64 P HA -0.055 nan 4.420 nan 0.000 0.218 64 P C 1.564 178.812 177.300 -0.088 0.000 1.148 64 P CA 1.134 64.192 63.100 -0.071 0.000 0.822 64 P CB -0.101 31.581 31.700 -0.030 0.000 0.784 65 Q N -1.263 118.449 119.800 -0.147 0.000 2.119 65 Q HA -0.114 4.227 4.340 0.001 0.000 0.201 65 Q C 1.999 177.888 176.000 -0.186 0.000 0.972 65 Q CA 0.861 56.590 55.803 -0.123 0.000 0.847 65 Q CB -0.677 28.018 28.738 -0.072 0.000 0.903 65 Q HN 0.184 nan 8.270 nan 0.000 0.433 66 L N 0.581 121.513 121.223 -0.485 0.000 2.072 66 L HA -0.078 4.262 4.340 0.001 0.000 0.205 66 L C 1.921 178.867 176.870 0.127 0.000 1.079 66 L CA 1.393 56.002 54.840 -0.384 0.000 0.752 66 L CB -0.240 41.329 42.059 -0.815 0.000 0.906 66 L HN 0.181 nan 8.230 nan 0.000 0.436 67 I N -0.299 120.343 120.570 0.121 0.000 2.163 67 I HA -0.314 3.856 4.170 0.001 0.000 0.243 67 I C 2.020 178.241 176.117 0.173 0.000 1.085 67 I CA 1.431 62.811 61.300 0.134 0.000 1.347 67 I CB -0.479 37.452 38.000 -0.114 0.000 1.044 67 I HN 0.301 nan 8.210 nan 0.000 0.408 68 D N 0.544 121.004 120.400 0.100 0.000 2.097 68 D HA -0.229 4.412 4.640 0.001 0.000 0.195 68 D C 1.951 178.333 176.300 0.136 0.000 0.989 68 D CA 1.349 55.396 54.000 0.079 0.000 0.827 68 D CB -0.474 40.358 40.800 0.053 0.000 0.966 68 D HN 0.244 nan 8.370 nan 0.000 0.456 69 F N 0.424 120.435 119.950 0.101 0.000 2.126 69 F HA -0.268 4.260 4.527 0.001 0.000 0.299 69 F C 2.301 178.276 175.800 0.292 0.000 1.096 69 F CA 1.156 59.281 58.000 0.209 0.000 1.255 69 F CB -0.407 38.715 39.000 0.205 0.000 0.997 69 F HN -0.059 nan 8.300 nan 0.000 0.479 70 Y N 0.994 121.561 120.300 0.446 0.000 2.145 70 Y HA -0.241 4.309 4.550 0.001 0.000 0.286 70 Y C 2.475 178.416 175.900 0.069 0.000 1.145 70 Y CA 2.264 60.597 58.100 0.388 0.000 1.148 70 Y CB -0.577 38.148 38.460 0.442 0.000 0.981 70 Y HN -0.020 nan 8.280 nan 0.000 0.507 71 K N -0.602 119.855 120.400 0.095 0.000 2.148 71 K HA -0.061 4.260 4.320 0.001 0.000 0.204 71 K C 1.948 178.397 176.600 -0.250 0.000 1.050 71 K CA 1.066 57.300 56.287 -0.088 0.000 0.942 71 K CB -0.219 32.266 32.500 -0.024 0.000 0.724 71 K HN 0.387 nan 8.250 nan 0.000 0.446 72 A N -0.607 121.999 122.820 -0.357 0.000 2.267 72 A HA 0.028 4.348 4.320 0.001 0.000 0.213 72 A C 0.878 177.930 177.584 -0.887 0.000 1.192 72 A CA 0.508 52.172 52.037 -0.622 0.000 0.851 72 A CB 0.037 18.583 19.000 -0.756 0.000 0.881 72 A HN 0.246 nan 8.150 nan 0.000 0.494 73 H N -2.647 116.214 119.070 -0.347 0.000 3.794 73 H HA 0.301 4.858 4.556 0.001 0.000 0.258 73 H C 2.160 177.252 175.328 -0.394 0.000 1.120 73 H CA 0.437 56.277 56.048 -0.346 0.000 1.166 73 H CB -0.350 29.075 29.762 -0.561 0.000 1.517 73 H HN 0.395 nan 8.280 nan 0.000 0.615 74 A N 1.879 124.298 122.820 -0.669 0.000 1.894 74 A HA -0.263 4.058 4.320 0.001 0.000 0.220 74 A C 2.266 179.362 177.584 -0.814 0.000 1.237 74 A CA 2.260 53.464 52.037 -1.388 0.000 0.660 74 A CB -0.250 17.934 19.000 -1.360 0.000 0.835 74 A HN 0.237 nan 8.150 nan 0.000 0.461 75 E N -0.893 119.019 120.200 -0.481 0.000 2.033 75 E HA -0.132 4.219 4.350 0.001 0.000 0.189 75 E C 2.156 178.646 176.600 -0.183 0.000 0.979 75 E CA 1.224 57.452 56.400 -0.286 0.000 0.802 75 E CB -0.311 29.256 29.700 -0.221 0.000 0.763 75 E HN 0.688 nan 8.360 nan 0.000 0.449 76 K N 0.746 121.054 120.400 -0.153 0.000 2.063 76 K HA -0.147 4.174 4.320 0.001 0.000 0.208 76 K C 1.565 178.133 176.600 -0.054 0.000 1.048 76 K CA 1.222 57.459 56.287 -0.082 0.000 0.928 76 K CB 0.177 32.644 32.500 -0.056 0.000 0.713 76 K HN -0.159 nan 8.250 nan 0.000 0.442 77 K N 0.765 121.126 120.400 -0.065 0.000 2.444 77 K HA -0.027 4.294 4.320 0.001 0.000 0.193 77 K C 0.093 176.790 176.600 0.161 0.000 1.024 77 K CA 0.170 56.450 56.287 -0.011 0.000 1.077 77 K CB -0.388 31.932 32.500 -0.300 0.000 0.833 77 K HN 0.279 nan 8.250 nan 0.000 0.517 78 N N 0.809 119.527 118.700 0.029 0.000 2.696 78 N HA -0.219 4.522 4.740 0.001 0.000 0.256 78 N C -1.081 174.538 175.510 0.183 0.000 1.031 78 N CA 0.445 53.520 53.050 0.042 0.000 0.730 78 N CB -1.471 37.057 38.487 0.069 0.000 0.894 78 N HN 0.293 nan 8.380 nan 0.000 0.544 79 F N -1.452 118.552 119.950 0.089 0.000 2.620 79 F HA 0.902 5.430 4.527 0.001 0.000 0.320 79 F C 0.106 176.023 175.800 0.195 0.000 1.069 79 F CA -1.217 56.901 58.000 0.196 0.000 0.953 79 F CB 1.525 40.788 39.000 0.439 0.000 1.322 79 F HN 0.038 nan 8.300 nan 0.000 0.479 80 E N 0.450 120.916 120.200 0.443 0.000 2.410 80 E HA 0.792 5.143 4.350 0.001 0.000 0.269 80 E C -2.072 174.809 176.600 0.468 0.000 0.937 80 E CA -0.908 55.705 56.400 0.356 0.000 0.793 80 E CB 2.459 32.261 29.700 0.169 0.000 1.314 80 E HN 0.670 nan 8.360 nan 0.000 0.447 81 V N 2.406 122.505 119.914 0.308 0.000 2.709 81 V HA 0.568 4.689 4.120 0.001 0.000 0.308 81 V C -0.668 175.316 176.094 -0.184 0.000 1.062 81 V CA -0.727 61.549 62.300 -0.040 0.000 0.901 81 V CB 1.689 33.209 31.823 -0.504 0.000 1.003 81 V HN 0.824 nan 8.190 nan 0.000 0.425 82 M N 4.942 124.372 119.600 -0.284 0.000 2.327 82 M HA 0.649 5.130 4.480 0.001 0.000 0.298 82 M C -1.767 174.462 176.300 -0.120 0.000 1.065 82 M CA -0.858 54.348 55.300 -0.157 0.000 0.916 82 M CB 1.912 34.417 32.600 -0.160 0.000 1.630 82 M HN 0.645 nan 8.290 nan 0.000 0.442 83 L N 6.170 127.421 121.223 0.047 0.000 2.319 83 L HA 0.479 4.820 4.340 0.001 0.000 0.280 83 L C -1.367 175.546 176.870 0.070 0.000 1.099 83 L CA 0.152 55.061 54.840 0.115 0.000 0.828 83 L CB 0.539 42.776 42.059 0.296 0.000 1.150 83 L HN 0.572 nan 8.230 nan 0.000 0.442 84 I N 4.848 125.369 120.570 -0.081 0.000 2.359 84 I HA 0.232 4.403 4.170 0.001 0.000 0.284 84 I C 0.183 176.359 176.117 0.099 0.000 1.018 84 I CA -0.172 61.090 61.300 -0.063 0.000 1.173 84 I CB 0.795 38.471 38.000 -0.539 0.000 1.326 84 I HN 0.677 nan 8.210 nan 0.000 0.462 85 S N 5.710 121.613 115.700 0.339 0.000 2.513 85 S HA 0.263 4.734 4.470 0.001 0.000 0.276 85 S C -0.146 174.814 174.600 0.599 0.000 1.254 85 S CA -0.230 58.257 58.200 0.478 0.000 1.053 85 S CB 0.425 64.104 63.200 0.800 0.000 0.958 85 S HN 0.481 nan 8.310 nan 0.000 0.491 86 W N 3.042 124.470 121.300 0.213 0.000 3.305 86 W HA 0.349 5.010 4.660 0.001 0.000 0.392 86 W C 0.233 177.005 176.519 0.422 0.000 1.121 86 W CA -1.464 56.049 57.345 0.280 0.000 1.909 86 W CB -0.712 28.882 29.460 0.224 0.000 1.065 86 W HN 0.614 nan 8.180 nan 0.000 0.714 87 D N 0.294 121.047 120.400 0.589 0.000 2.378 87 D HA -0.032 4.608 4.640 0.001 0.000 0.238 87 D C 1.036 177.699 176.300 0.605 0.000 1.180 87 D CA 0.569 54.898 54.000 0.549 0.000 0.895 87 D CB 1.094 42.133 40.800 0.398 0.000 1.192 87 D HN 0.233 nan 8.370 nan 0.000 0.438 88 E N -0.407 120.064 120.200 0.452 0.000 2.318 88 E HA -0.005 4.346 4.350 0.001 0.000 0.193 88 E C 0.444 177.224 176.600 0.299 0.000 0.998 88 E CA 0.224 56.811 56.400 0.312 0.000 0.859 88 E CB 0.341 30.138 29.700 0.162 0.000 0.812 88 E HN 0.382 nan 8.360 nan 0.000 0.492 89 S N -1.550 114.260 115.700 0.182 0.000 2.596 89 S HA 0.589 5.060 4.470 0.001 0.000 0.270 89 S C 0.569 174.814 174.600 -0.591 0.000 1.155 89 S CA -0.425 57.786 58.200 0.019 0.000 0.827 89 S CB 1.469 64.688 63.200 0.032 0.000 1.130 89 S HN -0.028 nan 8.310 nan 0.000 0.467 90 A N 0.874 123.369 122.820 -0.543 0.000 1.933 90 A HA -0.018 4.302 4.320 0.001 0.000 0.218 90 A C 1.780 179.226 177.584 -0.230 0.000 1.175 90 A CA 2.041 53.701 52.037 -0.628 0.000 0.628 90 A CB -1.217 17.732 19.000 -0.086 0.000 0.814 90 A HN 0.882 nan 8.150 nan 0.000 0.444 91 E N 0.583 120.721 120.200 -0.102 0.000 2.051 91 E HA -0.153 4.197 4.350 0.001 0.000 0.192 91 E C 1.591 178.194 176.600 0.004 0.000 0.991 91 E CA 1.468 57.859 56.400 -0.015 0.000 0.799 91 E CB -0.277 29.426 29.700 0.005 0.000 0.748 91 E HN 0.556 nan 8.360 nan 0.000 0.449 92 D N -0.307 120.087 120.400 -0.009 0.000 2.117 92 D HA -0.150 4.490 4.640 0.001 0.000 0.197 92 D C 1.694 178.047 176.300 0.089 0.000 0.987 92 D CA 0.643 54.671 54.000 0.046 0.000 0.829 92 D CB -0.358 40.485 40.800 0.072 0.000 0.961 92 D HN 0.129 nan 8.370 nan 0.000 0.460 93 F N 1.881 121.745 119.950 -0.143 0.000 2.069 93 F HA -0.199 4.329 4.527 0.001 0.000 0.298 93 F C 2.234 178.097 175.800 0.104 0.000 1.113 93 F CA 1.639 59.620 58.000 -0.032 0.000 1.214 93 F CB -0.034 38.780 39.000 -0.310 0.000 0.978 93 F HN -0.211 nan 8.300 nan 0.000 0.474 94 K N 0.102 120.584 120.400 0.137 0.000 2.032 94 K HA -0.221 4.099 4.320 0.001 0.000 0.209 94 K C 1.741 178.336 176.600 -0.008 0.000 1.048 94 K CA 2.127 58.468 56.287 0.090 0.000 0.927 94 K CB -0.368 32.205 32.500 0.121 0.000 0.712 94 K HN 0.259 nan 8.250 nan 0.000 0.441 95 D N -0.658 119.754 120.400 0.020 0.000 2.178 95 D HA -0.152 4.489 4.640 0.001 0.000 0.202 95 D C 1.648 177.961 176.300 0.020 0.000 0.974 95 D CA 0.842 54.849 54.000 0.013 0.000 0.841 95 D CB -0.175 40.649 40.800 0.039 0.000 0.953 95 D HN 0.289 nan 8.370 nan 0.000 0.478 96 Y N 0.076 120.316 120.300 -0.101 0.000 2.206 96 Y HA -0.201 4.350 4.550 0.001 0.000 0.292 96 Y C 2.118 177.941 175.900 -0.129 0.000 1.123 96 Y CA 0.988 59.031 58.100 -0.096 0.000 1.142 96 Y CB -0.515 37.907 38.460 -0.062 0.000 1.006 96 Y HN -0.069 nan 8.280 nan 0.000 0.518 97 Y N 0.533 120.552 120.300 -0.469 0.000 2.439 97 Y HA 0.043 4.593 4.550 0.001 0.000 0.292 97 Y C 2.260 177.925 175.900 -0.392 0.000 1.130 97 Y CA 0.725 58.501 58.100 -0.539 0.000 1.254 97 Y CB -0.789 37.233 38.460 -0.731 0.000 1.000 97 Y HN 0.142 nan 8.280 nan 0.000 0.554 98 A N 0.403 122.962 122.820 -0.435 0.000 2.076 98 A HA -0.178 4.142 4.320 0.001 0.000 0.220 98 A C 1.907 179.228 177.584 -0.439 0.000 1.160 98 A CA 1.620 53.403 52.037 -0.425 0.000 0.653 98 A CB -0.507 18.360 19.000 -0.221 0.000 0.801 98 A HN 0.517 nan 8.150 nan 0.000 0.455 99 K N -0.991 119.153 120.400 -0.426 0.000 2.446 99 K HA 0.342 4.663 4.320 0.001 0.000 0.203 99 K C -0.333 175.959 176.600 -0.513 0.000 1.027 99 K CA 0.037 56.094 56.287 -0.384 0.000 1.166 99 K CB 0.209 32.543 32.500 -0.277 0.000 0.869 99 K HN 0.468 nan 8.250 nan 0.000 0.504 100 M N 1.211 120.390 119.600 -0.702 0.000 2.465 100 M HA 0.236 4.716 4.480 0.001 0.000 0.316 100 M C -1.911 173.801 176.300 -0.979 0.000 1.121 100 M CA -1.925 52.788 55.300 -0.977 0.000 0.934 100 M CB 2.022 34.032 32.600 -0.984 0.000 1.692 100 M HN -0.192 nan 8.290 nan 0.000 0.444 101 P HA 0.081 nan 4.420 nan 0.000 0.257 101 P C -0.729 176.321 177.300 -0.416 0.000 1.241 101 P CA 0.521 63.256 63.100 -0.608 0.000 0.816 101 P CB 0.108 31.572 31.700 -0.394 0.000 1.150 102 W N 0.696 121.825 121.300 -0.285 0.000 2.240 102 W HA 0.568 5.229 4.660 0.001 0.000 0.576 102 W C 0.038 176.615 176.519 0.097 0.000 1.811 102 W CA -1.092 56.147 57.345 -0.176 0.000 1.962 102 W CB -0.961 28.257 29.460 -0.404 0.000 2.620 102 W HN -0.398 nan 8.180 nan 0.000 0.753 103 L N 1.466 122.987 121.223 0.498 0.000 2.431 103 L HA 0.783 5.124 4.340 0.001 0.000 0.260 103 L C 0.043 177.079 176.870 0.278 0.000 1.098 103 L CA -1.260 53.777 54.840 0.329 0.000 0.800 103 L CB 0.794 42.953 42.059 0.166 0.000 1.210 103 L HN 0.655 nan 8.230 nan 0.000 0.465 104 A N 1.256 124.110 122.820 0.057 0.000 2.520 104 A HA 0.582 4.902 4.320 0.001 0.000 0.298 104 A C -1.373 176.246 177.584 0.059 0.000 1.051 104 A CA -0.545 51.456 52.037 -0.060 0.000 0.690 104 A CB 1.535 20.152 19.000 -0.638 0.000 1.281 104 A HN 0.503 nan 8.150 nan 0.000 0.402 105 L N 2.812 124.131 121.223 0.160 0.000 2.410 105 L HA 0.467 4.808 4.340 0.001 0.000 0.273 105 L C -2.230 174.708 176.870 0.112 0.000 1.144 105 L CA -1.219 53.742 54.840 0.203 0.000 0.863 105 L CB 0.209 42.442 42.059 0.290 0.000 1.140 105 L HN 0.414 nan 8.230 nan 0.000 0.463 106 P HA -0.088 nan 4.420 nan 0.000 0.264 106 P C 0.214 177.393 177.300 -0.201 0.000 1.183 106 P CA 0.326 63.410 63.100 -0.028 0.000 0.763 106 P CB 0.229 31.943 31.700 0.023 0.000 0.807 107 F N 3.943 123.456 119.950 -0.727 0.000 2.161 107 F HA -0.247 4.281 4.527 0.001 0.000 0.300 107 F C 1.640 177.269 175.800 -0.285 0.000 1.089 107 F CA 1.819 59.372 58.000 -0.745 0.000 1.282 107 F CB -0.269 38.109 39.000 -1.035 0.000 1.010 107 F HN 0.298 nan 8.300 nan 0.000 0.485 108 E N -0.350 119.757 120.200 -0.155 0.000 2.209 108 E HA -0.204 4.146 4.350 0.001 0.000 0.196 108 E C 0.861 177.350 176.600 -0.185 0.000 0.993 108 E CA 1.186 57.507 56.400 -0.133 0.000 0.819 108 E CB -0.686 29.003 29.700 -0.018 0.000 0.745 108 E HN 0.293 nan 8.360 nan 0.000 0.477 109 D N 0.426 120.732 120.400 -0.156 0.000 2.619 109 D HA 0.046 4.687 4.640 0.001 0.000 0.224 109 D C 0.535 176.741 176.300 -0.156 0.000 1.133 109 D CA -0.074 53.866 54.000 -0.101 0.000 1.017 109 D CB -0.004 40.813 40.800 0.028 0.000 1.077 109 D HN -0.101 nan 8.370 nan 0.000 0.503 110 R N 1.354 121.705 120.500 -0.248 0.000 2.115 110 R HA -0.014 4.327 4.340 0.001 0.000 0.226 110 R C 1.640 177.843 176.300 -0.160 0.000 1.100 110 R CA 0.555 56.507 56.100 -0.247 0.000 0.980 110 R CB 0.020 30.142 30.300 -0.296 0.000 0.875 110 R HN 0.359 nan 8.270 nan 0.000 0.445 111 K N -0.192 120.061 120.400 -0.245 0.000 2.148 111 K HA -0.055 4.266 4.320 0.001 0.000 0.204 111 K C 2.078 178.629 176.600 -0.082 0.000 1.050 111 K CA 1.298 57.391 56.287 -0.323 0.000 0.942 111 K CB -0.232 31.753 32.500 -0.858 0.000 0.724 111 K HN 0.246 nan 8.250 nan 0.000 0.446 112 G N 1.355 110.174 108.800 0.031 0.000 2.422 112 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 112 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 112 G C 1.378 176.453 174.900 0.291 0.000 1.140 112 G CA 0.352 45.631 45.100 0.299 0.000 0.775 112 G HN 0.135 nan 8.290 nan 0.000 0.545 113 M N 0.527 120.241 119.600 0.189 0.000 2.175 113 M HA 0.017 4.497 4.480 0.001 0.000 0.264 113 M C 2.183 178.669 176.300 0.310 0.000 1.063 113 M CA 1.291 56.744 55.300 0.254 0.000 1.119 113 M CB -0.484 32.217 32.600 0.169 0.000 1.377 113 M HN 0.130 nan 8.290 nan 0.000 0.415 114 E N -0.379 119.940 120.200 0.199 0.000 2.106 114 E HA -0.186 4.165 4.350 0.001 0.000 0.192 114 E C 1.874 178.606 176.600 0.221 0.000 0.984 114 E CA 1.171 57.669 56.400 0.163 0.000 0.806 114 E CB -0.681 29.058 29.700 0.066 0.000 0.750 114 E HN 0.578 nan 8.360 nan 0.000 0.458 115 F N 1.543 121.573 119.950 0.132 0.000 2.095 115 F HA -0.185 4.343 4.527 0.001 0.000 0.298 115 F C 2.176 178.030 175.800 0.089 0.000 1.104 115 F CA 1.297 59.365 58.000 0.114 0.000 1.232 115 F CB -0.164 38.945 39.000 0.182 0.000 0.987 115 F HN -0.090 nan 8.300 nan 0.000 0.475 116 L N -0.810 120.601 121.223 0.314 0.000 2.156 116 L HA -0.174 4.167 4.340 0.001 0.000 0.208 116 L C 2.320 179.441 176.870 0.419 0.000 1.095 116 L CA 1.475 56.511 54.840 0.326 0.000 0.770 116 L CB -1.035 41.312 42.059 0.480 0.000 0.914 116 L HN 0.116 nan 8.230 nan 0.000 0.439 117 T N -1.075 113.739 114.554 0.433 0.000 2.746 117 T HA -0.181 4.169 4.350 0.001 0.000 0.267 117 T C 1.913 176.662 174.700 0.082 0.000 1.039 117 T CA 1.982 64.257 62.100 0.293 0.000 1.142 117 T CB -0.213 68.907 68.868 0.420 0.000 0.866 117 T HN 0.333 nan 8.240 nan 0.000 0.444 118 T N 1.001 115.563 114.554 0.015 0.000 2.737 118 T HA -0.004 4.347 4.350 0.001 0.000 0.265 118 T C 2.269 176.853 174.700 -0.193 0.000 1.038 118 T CA 1.243 63.288 62.100 -0.092 0.000 1.144 118 T CB -0.840 67.950 68.868 -0.130 0.000 0.866 118 T HN 0.503 nan 8.240 nan 0.000 0.434 119 G N 0.446 109.049 108.800 -0.329 0.000 2.440 119 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 119 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 119 G C 1.021 175.656 174.900 -0.442 0.000 1.154 119 G CA 0.469 45.265 45.100 -0.506 0.000 0.767 119 G HN 0.485 nan 8.290 nan 0.000 0.552 120 F N 0.199 120.044 119.950 -0.175 0.000 2.765 120 F HA 0.240 4.768 4.527 0.001 0.000 0.302 120 F C 0.905 176.601 175.800 -0.173 0.000 1.111 120 F CA -0.240 57.667 58.000 -0.155 0.000 1.359 120 F CB 0.127 39.035 39.000 -0.153 0.000 1.097 120 F HN 0.093 nan 8.300 nan 0.000 0.577 121 D N 0.934 121.320 120.400 -0.023 0.000 2.697 121 D HA -0.179 4.461 4.640 0.001 0.000 0.238 121 D C -0.692 175.581 176.300 -0.045 0.000 1.152 121 D CA 0.165 54.144 54.000 -0.035 0.000 0.666 121 D CB -0.926 39.853 40.800 -0.035 0.000 1.037 121 D HN -0.042 nan 8.370 nan 0.000 0.423 122 V N 1.826 121.686 119.914 -0.090 0.000 2.405 122 V HA 0.127 4.248 4.120 0.001 0.000 0.264 122 V C 1.617 177.769 176.094 0.097 0.000 1.048 122 V CA 0.206 62.410 62.300 -0.159 0.000 0.966 122 V CB 1.461 32.955 31.823 -0.549 0.000 1.015 122 V HN 0.216 nan 8.190 nan 0.000 0.477 123 K N 2.679 123.122 120.400 0.072 0.000 2.354 123 K HA 0.226 4.547 4.320 0.001 0.000 0.194 123 K C 0.492 177.240 176.600 0.247 0.000 1.038 123 K CA 0.358 56.742 56.287 0.161 0.000 1.052 123 K CB 0.635 33.178 32.500 0.071 0.000 0.861 123 K HN 0.796 nan 8.250 nan 0.000 0.535 124 S N 0.008 115.782 115.700 0.122 0.000 2.615 124 S HA 0.527 4.998 4.470 0.001 0.000 0.268 124 S C -1.045 173.419 174.600 -0.227 0.000 1.146 124 S CA -1.273 56.976 58.200 0.081 0.000 0.818 124 S CB 0.901 64.147 63.200 0.076 0.000 1.111 124 S HN 0.180 nan 8.310 nan 0.000 0.465 125 I N -1.831 118.602 120.570 -0.229 0.000 3.002 125 I HA 0.790 4.960 4.170 0.001 0.000 0.310 125 I C -2.796 173.225 176.117 -0.159 0.000 1.087 125 I CA -2.870 58.238 61.300 -0.320 0.000 1.017 125 I CB 1.820 39.498 38.000 -0.537 0.000 1.226 125 I HN 0.503 nan 8.210 nan 0.000 0.443 126 P HA 0.307 nan 4.420 nan 0.000 0.276 126 P C -0.780 176.443 177.300 -0.128 0.000 1.244 126 P CA -0.047 62.968 63.100 -0.142 0.000 0.801 126 P CB 1.159 32.909 31.700 0.084 0.000 1.006 127 T N 1.595 116.102 114.554 -0.078 0.000 2.991 127 T HA 0.439 4.789 4.350 0.001 0.000 0.303 127 T C -1.116 173.690 174.700 0.178 0.000 1.015 127 T CA -0.270 61.810 62.100 -0.032 0.000 1.007 127 T CB 0.706 69.462 68.868 -0.187 0.000 1.034 127 T HN 0.258 nan 8.240 nan 0.000 0.446 128 L N 5.240 126.542 121.223 0.132 0.000 2.372 128 L HA 0.822 5.163 4.340 0.001 0.000 0.274 128 L C -1.406 175.565 176.870 0.168 0.000 0.988 128 L CA -0.486 54.476 54.840 0.203 0.000 0.833 128 L CB 1.408 43.539 42.059 0.120 0.000 1.236 128 L HN 0.461 nan 8.230 nan 0.000 0.410 129 V N 3.926 123.965 119.914 0.209 0.000 2.588 129 V HA 0.800 4.920 4.120 0.001 0.000 0.304 129 V C 0.368 176.608 176.094 0.243 0.000 1.042 129 V CA -0.470 61.924 62.300 0.156 0.000 0.877 129 V CB 1.743 33.509 31.823 -0.094 0.000 0.996 129 V HN 0.849 nan 8.190 nan 0.000 0.425 130 G N 2.758 111.653 108.800 0.158 0.000 2.372 130 G HA2 0.671 4.632 3.960 0.001 0.000 0.323 130 G HA3 0.671 4.632 3.960 0.001 0.000 0.323 130 G C -0.641 174.187 174.900 -0.119 0.000 1.152 130 G CA -0.472 44.434 45.100 -0.324 0.000 0.906 130 G HN 1.014 nan 8.290 nan 0.000 0.460 131 V N 0.003 119.869 119.914 -0.081 0.000 2.864 131 V HA 0.694 4.814 4.120 0.001 0.000 0.314 131 V C -0.183 175.886 176.094 -0.041 0.000 1.073 131 V CA -1.322 61.003 62.300 0.041 0.000 0.956 131 V CB 2.032 33.977 31.823 0.202 0.000 1.023 131 V HN 0.764 nan 8.190 nan 0.000 0.435 132 E N 2.202 122.403 120.200 0.003 0.000 2.105 132 E HA 0.512 4.862 4.350 0.001 0.000 0.285 132 E C 1.145 177.761 176.600 0.027 0.000 1.055 132 E CA 0.191 56.591 56.400 0.000 0.000 0.843 132 E CB 1.569 31.276 29.700 0.011 0.000 1.067 132 E HN 1.005 nan 8.360 nan 0.000 0.398 133 A N 5.071 127.899 122.820 0.013 0.000 1.940 133 A HA -0.229 4.092 4.320 0.001 0.000 0.219 133 A C 1.470 179.092 177.584 0.064 0.000 1.176 133 A CA 1.784 53.837 52.037 0.026 0.000 0.631 133 A CB -0.226 18.790 19.000 0.026 0.000 0.814 133 A HN 0.735 nan 8.150 nan 0.000 0.446 134 D N -0.333 120.101 120.400 0.057 0.000 2.117 134 D HA -0.093 4.547 4.640 0.001 0.000 0.198 134 D C 2.397 178.744 176.300 0.078 0.000 0.982 134 D CA 1.917 55.955 54.000 0.063 0.000 0.828 134 D CB -0.241 40.587 40.800 0.045 0.000 0.967 134 D HN 0.609 nan 8.370 nan 0.000 0.464 135 S N -1.544 114.204 115.700 0.079 0.000 2.497 135 S HA 0.304 4.775 4.470 0.001 0.000 0.218 135 S C 1.777 176.457 174.600 0.132 0.000 1.023 135 S CA 0.734 58.986 58.200 0.086 0.000 0.913 135 S CB 0.867 64.104 63.200 0.061 0.000 0.800 135 S HN 0.284 nan 8.310 nan 0.000 0.505 136 G N 1.242 110.150 108.800 0.179 0.000 2.159 136 G HA2 -0.250 3.711 3.960 0.001 0.000 0.256 136 G HA3 -0.250 3.711 3.960 0.001 0.000 0.256 136 G C -0.249 174.812 174.900 0.268 0.000 0.977 136 G CA 0.035 45.334 45.100 0.331 0.000 0.652 136 G HN 0.604 nan 8.290 nan 0.000 0.531 137 N N -0.135 118.655 118.700 0.150 0.000 2.530 137 N HA 0.538 5.278 4.740 0.001 0.000 0.277 137 N C 0.642 176.226 175.510 0.124 0.000 1.168 137 N CA -0.338 52.776 53.050 0.108 0.000 0.979 137 N CB 0.852 39.375 38.487 0.061 0.000 1.141 137 N HN 0.280 nan 8.380 nan 0.000 0.459 138 I N 3.064 123.710 120.570 0.126 0.000 2.533 138 I HA -0.038 4.132 4.170 0.001 0.000 0.284 138 I C 0.868 177.026 176.117 0.069 0.000 1.109 138 I CA -0.182 61.205 61.300 0.144 0.000 1.412 138 I CB 0.492 38.595 38.000 0.172 0.000 1.396 138 I HN 0.549 nan 8.210 nan 0.000 0.543 139 I N 3.598 124.184 120.570 0.026 0.000 2.296 139 I HA -0.006 4.165 4.170 0.001 0.000 0.242 139 I C 1.165 177.280 176.117 -0.003 0.000 1.087 139 I CA 1.344 62.626 61.300 -0.030 0.000 1.393 139 I CB -0.554 37.369 38.000 -0.127 0.000 1.093 139 I HN 0.551 nan 8.210 nan 0.000 0.421 140 T N -0.202 114.372 114.554 0.033 0.000 2.923 140 T HA 0.379 4.729 4.350 0.001 0.000 0.311 140 T C 0.354 175.132 174.700 0.130 0.000 1.183 140 T CA -0.156 62.001 62.100 0.095 0.000 1.020 140 T CB 1.456 70.419 68.868 0.158 0.000 1.165 140 T HN 0.246 nan 8.240 nan 0.000 0.482 141 T N 0.580 115.194 114.554 0.100 0.000 3.084 141 T HA 0.172 4.523 4.350 0.001 0.000 0.270 141 T C 0.875 175.593 174.700 0.030 0.000 1.008 141 T CA -0.059 62.085 62.100 0.073 0.000 0.900 141 T CB -0.087 68.811 68.868 0.050 0.000 1.084 141 T HN 0.698 nan 8.240 nan 0.000 0.538 142 Q N 0.177 119.998 119.800 0.034 0.000 2.155 142 Q HA 0.643 4.984 4.340 0.001 0.000 0.220 142 Q C 1.758 177.663 176.000 -0.158 0.000 0.819 142 Q CA -0.042 55.722 55.803 -0.064 0.000 1.032 142 Q CB 0.216 28.913 28.738 -0.069 0.000 1.151 142 Q HN 0.337 nan 8.270 nan 0.000 0.487 143 A N 1.849 124.647 122.820 -0.037 0.000 1.933 143 A HA -0.181 4.140 4.320 0.001 0.000 0.218 143 A C 2.212 179.581 177.584 -0.360 0.000 1.175 143 A CA 1.334 53.284 52.037 -0.145 0.000 0.628 143 A CB -0.507 18.561 19.000 0.113 0.000 0.814 143 A HN 0.350 nan 8.150 nan 0.000 0.444 144 R N -0.510 119.811 120.500 -0.297 0.000 2.105 144 R HA -0.118 4.223 4.340 0.001 0.000 0.239 144 R C 1.531 177.536 176.300 -0.491 0.000 1.135 144 R CA 2.060 57.854 56.100 -0.510 0.000 0.967 144 R CB -0.575 29.402 30.300 -0.538 0.000 0.861 144 R HN 0.492 nan 8.270 nan 0.000 0.442 145 T N 0.280 114.605 114.554 -0.382 0.000 3.051 145 T HA 0.092 4.442 4.350 0.001 0.000 0.255 145 T C 1.513 175.981 174.700 -0.387 0.000 1.085 145 T CA 0.386 62.294 62.100 -0.320 0.000 1.109 145 T CB 0.209 68.929 68.868 -0.247 0.000 0.921 145 T HN 0.086 nan 8.240 nan 0.000 0.488 146 M N 0.523 119.744 119.600 -0.631 0.000 2.492 146 M HA 0.229 4.709 4.480 0.001 0.000 0.255 146 M C 2.082 177.845 176.300 -0.894 0.000 1.139 146 M CA 0.390 55.112 55.300 -0.963 0.000 1.096 146 M CB -0.571 30.901 32.600 -1.879 0.000 1.360 146 M HN 0.086 nan 8.290 nan 0.000 0.480 147 V N 0.755 120.242 119.914 -0.712 0.000 2.594 147 V HA -0.167 3.953 4.120 0.001 0.000 0.253 147 V C 2.416 178.466 176.094 -0.075 0.000 1.069 147 V CA 1.756 63.795 62.300 -0.434 0.000 1.082 147 V CB -0.738 30.886 31.823 -0.332 0.000 0.680 147 V HN 0.421 nan 8.190 nan 0.000 0.469 148 V N -3.121 116.751 119.914 -0.070 0.000 2.992 148 V HA 0.097 4.218 4.120 0.001 0.000 0.250 148 V C 2.023 178.112 176.094 -0.010 0.000 1.090 148 V CA 1.019 63.328 62.300 0.016 0.000 1.101 148 V CB -0.438 31.405 31.823 0.032 0.000 0.743 148 V HN 0.391 nan 8.190 nan 0.000 0.468 149 K N 0.265 120.611 120.400 -0.090 0.000 2.262 149 K HA 0.064 4.385 4.320 0.001 0.000 0.200 149 K C 0.543 177.140 176.600 -0.006 0.000 1.049 149 K CA 1.040 57.287 56.287 -0.067 0.000 0.979 149 K CB 0.149 32.569 32.500 -0.133 0.000 0.773 149 K HN 0.439 nan 8.250 nan 0.000 0.474 150 D N 0.104 120.514 120.400 0.017 0.000 2.749 150 D HA 0.161 4.801 4.640 0.001 0.000 0.338 150 D C -2.240 174.269 176.300 0.347 0.000 1.236 150 D CA -2.296 51.820 54.000 0.194 0.000 0.845 150 D CB 0.965 41.967 40.800 0.336 0.000 1.080 150 D HN -0.174 nan 8.370 nan 0.000 0.497 151 P HA -0.116 nan 4.420 nan 0.000 0.217 151 P C 0.952 178.481 177.300 0.382 0.000 1.148 151 P CA 0.936 64.261 63.100 0.374 0.000 0.828 151 P CB 0.407 32.243 31.700 0.227 0.000 0.783 152 E N -1.319 119.030 120.200 0.248 0.000 2.502 152 E HA 0.182 4.533 4.350 0.001 0.000 0.194 152 E C 0.762 177.285 176.600 -0.129 0.000 1.062 152 E CA 0.356 56.854 56.400 0.164 0.000 0.867 152 E CB -0.545 29.231 29.700 0.126 0.000 0.888 152 E HN 0.070 nan 8.360 nan 0.000 0.510 153 A N 1.645 124.472 122.820 0.012 0.000 2.667 153 A HA -0.283 4.038 4.320 0.001 0.000 0.298 153 A C 1.317 178.924 177.584 0.038 0.000 1.483 153 A CA 1.329 53.386 52.037 0.035 0.000 0.738 153 A CB -2.138 16.463 19.000 -0.665 0.000 1.067 153 A HN 0.278 nan 8.150 nan 0.000 0.451 154 K N -0.714 119.785 120.400 0.165 0.000 2.167 154 K HA -0.077 4.244 4.320 0.001 0.000 0.203 154 K C 0.357 177.030 176.600 0.123 0.000 1.052 154 K CA 1.463 57.822 56.287 0.120 0.000 0.956 154 K CB 0.072 32.646 32.500 0.124 0.000 0.735 154 K HN 0.535 nan 8.250 nan 0.000 0.451 155 D N -0.399 120.129 120.400 0.213 0.000 2.479 155 D HA 0.049 4.689 4.640 0.001 0.000 0.218 155 D C -0.413 175.760 176.300 -0.211 0.000 1.177 155 D CA -0.326 53.763 54.000 0.148 0.000 0.830 155 D CB 0.019 41.008 40.800 0.316 0.000 1.014 155 D HN 0.081 nan 8.370 nan 0.000 0.503 156 F N 3.266 122.811 119.950 -0.675 0.000 2.553 156 F HA 0.164 4.692 4.527 0.001 0.000 0.356 156 F C -1.308 174.106 175.800 -0.643 0.000 1.142 156 F CA -1.287 55.898 58.000 -1.358 0.000 1.322 156 F CB 0.848 39.285 39.000 -0.939 0.000 1.126 156 F HN -0.147 nan 8.300 nan 0.000 0.599 157 P HA -0.006 nan 4.420 nan 0.000 0.249 157 P C -0.898 175.872 177.300 -0.882 0.000 1.544 157 P CA 0.068 61.874 63.100 -2.156 0.000 0.932 157 P CB -0.362 30.325 31.700 -1.689 0.000 1.524 158 W N -0.448 120.720 121.300 -0.219 0.000 6.486 158 W HA -0.123 4.537 4.660 0.001 0.000 0.411 158 W C -2.165 174.293 176.519 -0.101 0.000 1.595 158 W CA -0.926 56.357 57.345 -0.104 0.000 1.075 158 W CB -2.700 26.722 29.460 -0.064 0.000 2.798 158 W HN 0.299 nan 8.180 nan 0.000 1.534 159 P HA 0.033 nan 4.420 nan 0.000 0.267 159 P C 0.353 177.676 177.300 0.038 0.000 1.209 159 P CA 1.015 64.112 63.100 -0.005 0.000 0.763 159 P CB 0.901 32.573 31.700 -0.047 0.000 0.816 160 N N 0.995 119.719 118.700 0.040 0.000 3.587 160 N HA 0.763 5.504 4.740 0.001 0.000 0.339 160 N C -1.191 174.337 175.510 0.029 0.000 1.636 160 N CA -1.016 52.056 53.050 0.038 0.000 0.788 160 N CB 0.977 39.492 38.487 0.046 0.000 2.205 160 N HN 0.292 nan 8.380 nan 0.000 0.600 161 V N 0.000 119.929 119.914 0.025 0.000 2.409 161 V HA 0.000 4.121 4.120 0.001 0.000 0.244 161 V CA 0.000 nan 62.300 nan 0.000 1.235 161 V CB 0.000 nan 31.823 nan 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556