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 1i5g_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGLKKFFPYS TNVLKGAAAD IALPSLAGKT VFFYFSASWC PPSRAFTPQL DATA SEQUENCE IDFYKAHAEK KNFEVMLISW DESAEDFKDY YAKMPWLALP FEDRKGMEFL DATA SEQUENCE TTGFDVKSIP TLVGVEADSG NIITTQARTM VVKDPEAKDF PWPN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.081 0.000 1.055 2 S CA 0.000 58.242 58.200 0.071 0.000 1.107 2 S CB 0.000 63.248 63.200 0.081 0.000 0.593 3 G N 3.900 112.742 108.800 0.069 0.000 3.584 3 G HA2 -0.368 3.598 3.960 0.009 0.000 0.234 3 G HA3 -0.368 3.598 3.960 0.009 0.000 0.234 3 G C 0.902 175.893 174.900 0.152 0.000 1.942 3 G CA 1.522 46.683 45.100 0.100 0.000 2.130 3 G HN 0.926 nan 8.290 nan 0.000 0.848 4 L N 0.386 121.761 121.223 0.254 0.000 2.567 4 L HA 0.210 4.556 4.340 0.009 0.000 0.225 4 L C 2.573 179.687 176.870 0.406 0.000 1.119 4 L CA 0.315 55.436 54.840 0.468 0.000 0.871 4 L CB -0.128 42.326 42.059 0.660 0.000 1.036 4 L HN 0.083 nan 8.230 nan 0.000 0.459 5 K N 1.711 122.232 120.400 0.203 0.000 2.360 5 K HA -0.168 4.157 4.320 0.009 0.000 0.201 5 K C 1.842 178.463 176.600 0.036 0.000 1.046 5 K CA 1.093 57.468 56.287 0.147 0.000 0.940 5 K CB 0.039 32.573 32.500 0.057 0.000 0.748 5 K HN 0.502 nan 8.250 nan 0.000 0.465 6 K N -1.303 119.020 120.400 -0.128 0.000 2.432 6 K HA -0.017 4.308 4.320 0.009 0.000 0.196 6 K C 1.044 177.491 176.600 -0.254 0.000 1.038 6 K CA 0.732 56.859 56.287 -0.267 0.000 0.986 6 K CB 0.000 32.254 32.500 -0.410 0.000 0.782 6 K HN -0.092 nan 8.250 nan 0.000 0.485 7 F N 0.003 119.995 119.950 0.071 0.000 2.721 7 F HA 0.300 4.832 4.527 0.009 0.000 0.301 7 F C -0.007 175.492 175.800 -0.501 0.000 1.096 7 F CA -0.770 57.159 58.000 -0.119 0.000 1.308 7 F CB 0.287 39.180 39.000 -0.177 0.000 1.086 7 F HN -0.143 nan 8.300 nan 0.000 0.587 8 F N 1.485 121.495 119.950 0.102 0.000 2.627 8 F HA 0.360 4.892 4.527 0.009 0.000 0.329 8 F C -1.478 174.185 175.800 -0.228 0.000 1.378 8 F CA -2.079 55.925 58.000 0.006 0.000 1.134 8 F CB 0.002 39.060 39.000 0.098 0.000 1.229 8 F HN -0.202 nan 8.300 nan 0.000 0.537 9 P HA -0.169 nan 4.420 nan 0.000 0.220 9 P C 0.534 177.381 177.300 -0.755 0.000 1.148 9 P CA 1.761 64.398 63.100 -0.772 0.000 0.803 9 P CB 0.106 30.966 31.700 -1.398 0.000 0.782 10 Y N -1.568 118.695 120.300 -0.062 0.000 2.426 10 Y HA 0.297 4.852 4.550 0.009 0.000 0.249 10 Y C 0.930 176.850 175.900 0.034 0.000 1.103 10 Y CA -0.203 57.883 58.100 -0.024 0.000 1.256 10 Y CB 0.246 38.680 38.460 -0.044 0.000 1.208 10 Y HN -0.210 nan 8.280 nan 0.000 0.519 11 S N 0.164 115.986 115.700 0.203 0.000 2.498 11 S HA 0.255 4.730 4.470 0.009 0.000 0.317 11 S C 0.989 175.656 174.600 0.112 0.000 1.090 11 S CA -0.260 58.045 58.200 0.174 0.000 1.089 11 S CB 1.298 64.640 63.200 0.237 0.000 0.997 11 S HN 0.430 nan 8.310 nan 0.000 0.470 12 T N 0.330 114.918 114.554 0.057 0.000 3.051 12 T HA 0.185 4.541 4.350 0.009 0.000 0.255 12 T C 0.321 175.007 174.700 -0.024 0.000 1.085 12 T CA 0.231 62.337 62.100 0.010 0.000 1.109 12 T CB -0.266 68.609 68.868 0.011 0.000 0.921 12 T HN 0.465 nan 8.240 nan 0.000 0.488 13 N N 0.653 119.354 118.700 0.001 0.000 2.319 13 N HA 0.602 5.347 4.740 0.009 0.000 0.305 13 N C -0.959 174.556 175.510 0.009 0.000 1.103 13 N CA -0.947 52.100 53.050 -0.005 0.000 0.815 13 N CB 2.693 41.193 38.487 0.023 0.000 1.288 13 N HN 0.258 nan 8.380 nan 0.000 0.493 14 V N -1.072 118.842 119.914 0.000 0.000 3.103 14 V HA 0.625 4.751 4.120 0.009 0.000 0.318 14 V C -0.422 175.720 176.094 0.081 0.000 1.114 14 V CA -1.032 61.294 62.300 0.042 0.000 1.020 14 V CB 1.187 33.017 31.823 0.011 0.000 1.085 14 V HN 0.425 nan 8.190 nan 0.000 0.446 15 L N 1.525 122.816 121.223 0.113 0.000 2.379 15 L HA 0.649 4.994 4.340 0.009 0.000 0.269 15 L C -0.035 176.982 176.870 0.245 0.000 1.084 15 L CA -0.446 54.501 54.840 0.178 0.000 0.802 15 L CB 1.307 43.484 42.059 0.197 0.000 1.175 15 L HN 0.819 nan 8.230 nan 0.000 0.448 16 K N 1.132 121.684 120.400 0.253 0.000 2.601 16 K HA 0.488 4.813 4.320 0.009 0.000 0.249 16 K C 0.184 176.877 176.600 0.154 0.000 0.966 16 K CA 0.230 56.657 56.287 0.234 0.000 0.827 16 K CB 1.538 34.124 32.500 0.144 0.000 1.178 16 K HN 0.764 nan 8.250 nan 0.000 0.437 17 G N 2.841 111.673 108.800 0.053 0.000 2.596 17 G HA2 -0.423 3.543 3.960 0.009 0.000 0.304 17 G HA3 -0.423 3.543 3.960 0.009 0.000 0.304 17 G C 0.679 175.597 174.900 0.031 0.000 1.189 17 G CA 0.416 45.473 45.100 -0.071 0.000 0.986 17 G HN 0.864 nan 8.290 nan 0.000 0.548 18 A N 0.387 123.225 122.820 0.031 0.000 2.275 18 A HA 0.772 5.097 4.320 0.009 0.000 0.212 18 A C 1.383 179.021 177.584 0.089 0.000 1.201 18 A CA 1.699 53.773 52.037 0.063 0.000 0.843 18 A CB -0.443 18.574 19.000 0.028 0.000 0.873 18 A HN 2.241 nan 8.150 nan 0.000 0.492 19 A N -1.088 121.789 122.820 0.094 0.000 2.261 19 A HA 0.756 5.081 4.320 0.009 0.000 0.323 19 A C 0.415 178.067 177.584 0.113 0.000 1.107 19 A CA 0.035 52.126 52.037 0.088 0.000 0.883 19 A CB 0.898 19.938 19.000 0.066 0.000 1.251 19 A HN 1.222 nan 8.150 nan 0.000 0.502 20 A N 0.222 123.096 122.820 0.090 0.000 2.676 20 A HA 0.446 4.772 4.320 0.009 0.000 0.258 20 A C -0.024 177.597 177.584 0.061 0.000 0.898 20 A CA 0.442 52.531 52.037 0.087 0.000 1.087 20 A CB -0.041 19.012 19.000 0.089 0.000 1.214 20 A HN 0.736 nan 8.150 nan 0.000 0.474 21 D N -0.279 120.154 120.400 0.055 0.000 2.431 21 D HA 0.105 4.750 4.640 0.009 0.000 0.213 21 D C 0.175 176.494 176.300 0.031 0.000 1.130 21 D CA -0.115 53.908 54.000 0.038 0.000 0.834 21 D CB 0.054 40.875 40.800 0.035 0.000 0.985 21 D HN 0.228 nan 8.370 nan 0.000 0.504 22 I N 1.921 122.512 120.570 0.035 0.000 2.416 22 I HA 0.439 4.615 4.170 0.009 0.000 0.288 22 I C 0.739 176.851 176.117 -0.007 0.000 1.051 22 I CA -0.991 60.322 61.300 0.023 0.000 1.375 22 I CB 0.459 38.484 38.000 0.042 0.000 1.407 22 I HN -0.008 nan 8.210 nan 0.000 0.516 23 A N 6.419 129.230 122.820 -0.015 0.000 2.330 23 A HA 0.633 4.958 4.320 0.009 0.000 0.329 23 A C 1.050 178.599 177.584 -0.058 0.000 1.135 23 A CA -0.649 51.364 52.037 -0.040 0.000 0.817 23 A CB 1.073 20.061 19.000 -0.019 0.000 1.269 23 A HN 0.754 nan 8.150 nan 0.000 0.469 24 L N 0.128 121.296 121.223 -0.091 0.000 2.081 24 L HA -0.120 4.225 4.340 0.009 0.000 0.212 24 L C -0.692 176.168 176.870 -0.018 0.000 1.080 24 L CA 1.530 56.319 54.840 -0.084 0.000 0.754 24 L CB -1.417 40.588 42.059 -0.090 0.000 0.893 24 L HN 0.517 nan 8.230 nan 0.000 0.433 25 P HA -0.147 nan 4.420 nan 0.000 0.223 25 P C 1.613 178.924 177.300 0.017 0.000 1.144 25 P CA 1.372 64.479 63.100 0.012 0.000 0.783 25 P CB -0.043 31.662 31.700 0.009 0.000 0.771 26 S N -1.562 114.145 115.700 0.012 0.000 2.555 26 S HA 0.010 4.486 4.470 0.009 0.000 0.230 26 S C 1.434 176.052 174.600 0.031 0.000 0.978 26 S CA 0.584 58.796 58.200 0.020 0.000 0.934 26 S CB -1.110 62.102 63.200 0.019 0.000 0.766 26 S HN 0.152 nan 8.310 nan 0.000 0.533 27 L N 0.865 122.109 121.223 0.035 0.000 2.640 27 L HA 0.425 4.770 4.340 0.009 0.000 0.230 27 L C 1.260 178.170 176.870 0.067 0.000 1.123 27 L CA -0.186 54.688 54.840 0.057 0.000 0.900 27 L CB -0.515 41.581 42.059 0.062 0.000 1.146 27 L HN 0.293 nan 8.230 nan 0.000 0.484 28 A N 0.574 123.427 122.820 0.055 0.000 2.587 28 A HA 0.316 4.642 4.320 0.009 0.000 0.235 28 A C 1.550 179.167 177.584 0.056 0.000 1.044 28 A CA 0.923 52.994 52.037 0.056 0.000 0.754 28 A CB -0.317 18.708 19.000 0.042 0.000 0.968 28 A HN 0.629 nan 8.150 nan 0.000 0.509 29 G N 1.571 110.408 108.800 0.061 0.000 2.184 29 G HA2 -0.260 3.706 3.960 0.009 0.000 0.264 29 G HA3 -0.260 3.706 3.960 0.009 0.000 0.264 29 G C 0.344 175.289 174.900 0.075 0.000 0.975 29 G CA 1.016 46.152 45.100 0.060 0.000 0.642 29 G HN 0.899 nan 8.290 nan 0.000 0.536 30 K N 0.327 120.781 120.400 0.090 0.000 2.106 30 K HA 0.570 4.896 4.320 0.009 0.000 0.246 30 K C -0.056 176.618 176.600 0.123 0.000 0.987 30 K CA -0.370 55.990 56.287 0.122 0.000 0.904 30 K CB 0.941 33.519 32.500 0.130 0.000 1.071 30 K HN 0.066 nan 8.250 nan 0.000 0.453 31 T N 1.207 115.865 114.554 0.172 0.000 2.856 31 T HA 0.254 4.609 4.350 0.009 0.000 0.292 31 T C -0.405 174.328 174.700 0.055 0.000 0.980 31 T CA -0.586 61.546 62.100 0.054 0.000 1.091 31 T CB 0.843 69.736 68.868 0.042 0.000 0.936 31 T HN 0.140 nan 8.240 nan 0.000 0.503 32 V N 4.350 124.203 119.914 -0.102 0.000 2.409 32 V HA 0.449 4.575 4.120 0.009 0.000 0.291 32 V C -0.793 175.128 176.094 -0.288 0.000 1.020 32 V CA -0.875 61.379 62.300 -0.076 0.000 0.848 32 V CB 0.911 32.702 31.823 -0.054 0.000 0.990 32 V HN 0.779 nan 8.190 nan 0.000 0.430 33 F N 4.564 124.499 119.950 -0.026 0.000 2.385 33 F HA 0.557 5.088 4.527 0.007 0.000 0.360 33 F C -0.024 175.689 175.800 -0.144 0.000 1.122 33 F CA -0.463 57.516 58.000 -0.035 0.000 1.090 33 F CB 0.974 39.955 39.000 -0.031 0.000 1.150 33 F HN 0.325 nan 8.300 nan 0.000 0.472 34 F N 3.877 123.890 119.950 0.105 0.000 2.421 34 F HA 0.175 4.707 4.527 0.008 0.000 0.358 34 F C -0.273 175.580 175.800 0.088 0.000 1.115 34 F CA -0.688 57.338 58.000 0.043 0.000 1.160 34 F CB 0.351 39.399 39.000 0.081 0.000 1.123 34 F HN 0.321 nan 8.300 nan 0.000 0.508 35 Y N 5.656 125.914 120.300 -0.070 0.000 2.417 35 Y HA 0.439 4.995 4.550 0.010 0.000 0.336 35 Y C -1.380 174.446 175.900 -0.123 0.000 0.961 35 Y CA -2.394 55.679 58.100 -0.044 0.000 1.215 35 Y CB -0.050 38.311 38.460 -0.165 0.000 1.120 35 Y HN 0.365 nan 8.280 nan 0.000 0.499 36 F N 4.284 124.158 119.950 -0.128 0.000 2.421 36 F HA 0.518 5.050 4.527 0.008 0.000 0.358 36 F C 0.665 176.080 175.800 -0.641 0.000 1.115 36 F CA 0.181 57.948 58.000 -0.388 0.000 1.160 36 F CB 1.091 39.841 39.000 -0.417 0.000 1.123 36 F HN 0.441 nan 8.300 nan 0.000 0.508 37 S N 1.995 117.406 115.700 -0.481 0.000 2.611 37 S HA 0.915 5.391 4.470 0.009 0.000 0.268 37 S C -1.653 172.907 174.600 -0.066 0.000 1.156 37 S CA -0.287 57.681 58.200 -0.387 0.000 0.817 37 S CB 1.437 64.211 63.200 -0.710 0.000 1.122 37 S HN 0.968 nan 8.310 nan 0.000 0.466 38 A N 0.663 123.413 122.820 -0.116 0.000 2.599 38 A HA 0.626 4.952 4.320 0.009 0.000 0.294 38 A C 0.515 177.663 177.584 -0.728 0.000 1.055 38 A CA 0.198 52.106 52.037 -0.215 0.000 0.683 38 A CB 0.639 19.533 19.000 -0.177 0.000 1.278 38 A HN 1.522 nan 8.150 nan 0.000 0.412 39 S N 0.464 115.649 115.700 -0.858 0.000 2.481 39 S HA -0.100 4.376 4.470 0.009 0.000 0.231 39 S C 1.436 175.855 174.600 -0.301 0.000 0.996 39 S CA 1.354 59.052 58.200 -0.836 0.000 0.942 39 S CB -0.553 62.255 63.200 -0.653 0.000 0.768 39 S HN 1.318 nan 8.310 nan 0.000 0.520 40 W N 0.624 121.854 121.300 -0.117 0.000 2.699 40 W HA 0.306 4.972 4.660 0.010 0.000 0.249 40 W C 0.483 176.999 176.519 -0.005 0.000 1.280 40 W CA -0.393 56.935 57.345 -0.028 0.000 1.345 40 W CB -1.071 28.406 29.460 0.028 0.000 1.128 40 W HN 0.352 nan 8.180 nan 0.000 0.642 41 C N 4.997 123.963 119.300 -0.556 0.000 2.223 41 C HA 0.299 4.765 4.460 0.009 0.000 0.324 41 C C -0.462 174.400 174.990 -0.213 0.000 1.196 41 C CA -2.032 56.686 59.018 -0.500 0.000 1.628 41 C CB 0.261 27.447 27.740 -0.925 0.000 2.229 41 C HN -0.083 nan 8.230 nan 0.000 0.486 42 P HA -0.069 nan 4.420 nan 0.000 0.215 42 P C -1.542 175.754 177.300 -0.007 0.000 1.157 42 P CA 2.034 65.123 63.100 -0.018 0.000 0.874 42 P CB -0.805 30.908 31.700 0.021 0.000 0.790 43 P HA -0.112 nan 4.420 nan 0.000 0.218 43 P C 1.740 179.076 177.300 0.060 0.000 1.148 43 P CA 1.663 64.771 63.100 0.014 0.000 0.822 43 P CB -0.465 31.226 31.700 -0.015 0.000 0.784 44 S N -0.918 114.787 115.700 0.008 0.000 2.355 44 S HA -0.089 4.386 4.470 0.009 0.000 0.222 44 S C 1.908 176.655 174.600 0.245 0.000 1.031 44 S CA 0.938 59.204 58.200 0.110 0.000 0.993 44 S CB -0.518 62.648 63.200 -0.056 0.000 0.859 44 S HN 0.146 nan 8.310 nan 0.000 0.453 45 R N 1.026 121.593 120.500 0.111 0.000 2.105 45 R HA -0.058 4.287 4.340 0.009 0.000 0.239 45 R C 2.350 178.755 176.300 0.176 0.000 1.135 45 R CA 1.347 57.547 56.100 0.167 0.000 0.967 45 R CB -0.421 29.904 30.300 0.041 0.000 0.861 45 R HN 0.391 nan 8.270 nan 0.000 0.442 46 A N 0.098 123.003 122.820 0.142 0.000 2.067 46 A HA -0.109 4.217 4.320 0.009 0.000 0.217 46 A C 1.755 179.445 177.584 0.177 0.000 1.156 46 A CA 0.561 52.675 52.037 0.128 0.000 0.683 46 A CB -0.319 18.740 19.000 0.099 0.000 0.808 46 A HN 0.358 nan 8.150 nan 0.000 0.455 47 F N 0.762 120.764 119.950 0.087 0.000 2.335 47 F HA 0.008 4.540 4.527 0.008 0.000 0.296 47 F C 2.225 178.083 175.800 0.097 0.000 1.091 47 F CA 1.746 59.788 58.000 0.070 0.000 1.399 47 F CB -0.611 38.426 39.000 0.062 0.000 1.067 47 F HN 0.149 nan 8.300 nan 0.000 0.520 48 T N 2.886 117.490 114.554 0.084 0.000 2.624 48 T HA -0.164 4.191 4.350 0.009 0.000 0.268 48 T C -0.492 174.154 174.700 -0.090 0.000 1.041 48 T CA 2.363 64.487 62.100 0.040 0.000 1.159 48 T CB -1.464 67.572 68.868 0.280 0.000 0.863 48 T HN 0.247 nan 8.240 nan 0.000 0.434 49 P HA -0.090 nan 4.420 nan 0.000 0.218 49 P C 1.420 178.670 177.300 -0.084 0.000 1.148 49 P CA 1.318 64.384 63.100 -0.057 0.000 0.822 49 P CB -0.134 31.553 31.700 -0.021 0.000 0.784 50 Q N -0.863 118.839 119.800 -0.163 0.000 2.124 50 Q HA -0.131 4.215 4.340 0.009 0.000 0.202 50 Q C 2.196 178.073 176.000 -0.205 0.000 0.977 50 Q CA 0.933 56.640 55.803 -0.159 0.000 0.850 50 Q CB -0.691 27.941 28.738 -0.177 0.000 0.901 50 Q HN 0.154 nan 8.270 nan 0.000 0.429 51 L N 0.541 121.472 121.223 -0.487 0.000 2.109 51 L HA -0.089 4.256 4.340 0.009 0.000 0.207 51 L C 1.877 178.865 176.870 0.197 0.000 1.086 51 L CA 1.378 56.017 54.840 -0.335 0.000 0.760 51 L CB -0.217 41.358 42.059 -0.808 0.000 0.910 51 L HN 0.197 nan 8.230 nan 0.000 0.437 52 I N -0.315 120.370 120.570 0.192 0.000 2.163 52 I HA -0.310 3.866 4.170 0.009 0.000 0.243 52 I C 2.003 178.238 176.117 0.196 0.000 1.085 52 I CA 1.475 62.889 61.300 0.191 0.000 1.347 52 I CB -0.559 37.403 38.000 -0.064 0.000 1.044 52 I HN 0.269 nan 8.210 nan 0.000 0.408 53 D N 0.506 120.977 120.400 0.118 0.000 2.117 53 D HA -0.207 4.438 4.640 0.009 0.000 0.197 53 D C 1.952 178.335 176.300 0.137 0.000 0.987 53 D CA 1.283 55.336 54.000 0.088 0.000 0.829 53 D CB -0.387 40.447 40.800 0.056 0.000 0.961 53 D HN 0.249 nan 8.370 nan 0.000 0.460 54 F N 0.188 120.204 119.950 0.110 0.000 2.134 54 F HA -0.248 4.283 4.527 0.007 0.000 0.299 54 F C 2.312 178.299 175.800 0.312 0.000 1.097 54 F CA 1.185 59.318 58.000 0.222 0.000 1.264 54 F CB -0.334 38.795 39.000 0.215 0.000 1.001 54 F HN -0.064 nan 8.300 nan 0.000 0.479 55 Y N 1.150 121.705 120.300 0.425 0.000 2.145 55 Y HA -0.214 4.341 4.550 0.010 0.000 0.286 55 Y C 2.317 178.236 175.900 0.032 0.000 1.145 55 Y CA 2.064 60.366 58.100 0.337 0.000 1.148 55 Y CB -0.415 38.326 38.460 0.469 0.000 0.981 55 Y HN -0.031 nan 8.280 nan 0.000 0.507 56 K N -0.327 120.153 120.400 0.134 0.000 2.097 56 K HA -0.132 4.193 4.320 0.009 0.000 0.206 56 K C 2.312 178.767 176.600 -0.241 0.000 1.049 56 K CA 1.096 57.347 56.287 -0.060 0.000 0.933 56 K CB -0.340 32.152 32.500 -0.013 0.000 0.717 56 K HN 0.382 nan 8.250 nan 0.000 0.442 57 A N 0.958 123.565 122.820 -0.354 0.000 1.930 57 A HA -0.139 4.186 4.320 0.009 0.000 0.217 57 A C 1.469 178.607 177.584 -0.742 0.000 1.175 57 A CA 1.291 52.938 52.037 -0.649 0.000 0.627 57 A CB -0.273 18.117 19.000 -1.015 0.000 0.815 57 A HN 0.287 nan 8.150 nan 0.000 0.443 58 H N -2.439 116.408 119.070 -0.373 0.000 3.241 58 H HA 0.392 4.954 4.556 0.011 0.000 0.260 58 H C 2.172 177.125 175.328 -0.625 0.000 1.084 58 H CA 0.498 56.295 56.048 -0.419 0.000 1.203 58 H CB -0.197 29.264 29.762 -0.501 0.000 1.524 58 H HN 0.484 nan 8.280 nan 0.000 0.521 59 A N 1.442 123.733 122.820 -0.882 0.000 1.908 59 A HA -0.220 4.106 4.320 0.009 0.000 0.218 59 A C 2.313 179.391 177.584 -0.844 0.000 1.181 59 A CA 2.181 53.291 52.037 -1.546 0.000 0.627 59 A CB -0.146 17.858 19.000 -1.659 0.000 0.818 59 A HN 0.303 nan 8.150 nan 0.000 0.445 60 E N -0.085 119.794 120.200 -0.536 0.000 2.028 60 E HA -0.101 4.254 4.350 0.009 0.000 0.190 60 E C 1.990 178.448 176.600 -0.236 0.000 0.984 60 E CA 1.613 57.820 56.400 -0.322 0.000 0.800 60 E CB -0.150 29.402 29.700 -0.247 0.000 0.758 60 E HN 0.582 nan 8.360 nan 0.000 0.448 61 K N -0.244 120.026 120.400 -0.218 0.000 2.148 61 K HA -0.034 4.292 4.320 0.009 0.000 0.204 61 K C 1.516 178.037 176.600 -0.132 0.000 1.050 61 K CA 1.014 57.215 56.287 -0.143 0.000 0.942 61 K CB 0.146 32.580 32.500 -0.111 0.000 0.724 61 K HN -0.078 nan 8.250 nan 0.000 0.446 62 K N 0.461 120.749 120.400 -0.186 0.000 2.374 62 K HA 0.043 4.368 4.320 0.009 0.000 0.196 62 K C -0.131 176.478 176.600 0.014 0.000 1.023 62 K CA -0.003 56.176 56.287 -0.179 0.000 1.103 62 K CB 0.186 32.352 32.500 -0.556 0.000 0.848 62 K HN 0.067 nan 8.250 nan 0.000 0.528 63 N N 1.154 119.816 118.700 -0.063 0.000 2.708 63 N HA -0.213 4.532 4.740 0.009 0.000 0.255 63 N C -1.109 174.516 175.510 0.192 0.000 1.046 63 N CA 0.424 53.482 53.050 0.014 0.000 0.715 63 N CB -1.497 37.023 38.487 0.056 0.000 0.895 63 N HN 0.278 nan 8.380 nan 0.000 0.545 64 F N -1.352 118.661 119.950 0.105 0.000 2.620 64 F HA 0.909 5.441 4.527 0.008 0.000 0.320 64 F C 0.080 176.018 175.800 0.231 0.000 1.069 64 F CA -1.280 56.877 58.000 0.262 0.000 0.953 64 F CB 1.503 40.861 39.000 0.597 0.000 1.322 64 F HN -0.000 nan 8.300 nan 0.000 0.479 65 E N 0.589 121.115 120.200 0.543 0.000 2.336 65 E HA 0.731 5.086 4.350 0.009 0.000 0.267 65 E C -1.940 174.991 176.600 0.552 0.000 0.906 65 E CA -0.909 55.769 56.400 0.464 0.000 0.781 65 E CB 2.375 32.230 29.700 0.260 0.000 1.261 65 E HN 0.656 nan 8.360 nan 0.000 0.436 66 V N 3.570 123.725 119.914 0.400 0.000 2.628 66 V HA 0.536 4.661 4.120 0.009 0.000 0.306 66 V C -0.305 175.717 176.094 -0.119 0.000 1.045 66 V CA -0.740 61.542 62.300 -0.030 0.000 0.905 66 V CB 1.665 33.092 31.823 -0.661 0.000 0.997 66 V HN 0.778 nan 8.190 nan 0.000 0.436 67 M N 4.949 124.444 119.600 -0.175 0.000 2.142 67 M HA 0.521 5.007 4.480 0.009 0.000 0.299 67 M C -1.372 174.918 176.300 -0.017 0.000 0.960 67 M CA -0.947 54.319 55.300 -0.057 0.000 0.920 67 M CB 1.533 34.066 32.600 -0.113 0.000 1.541 67 M HN 0.643 nan 8.290 nan 0.000 0.429 68 L N 6.666 127.964 121.223 0.125 0.000 2.462 68 L HA 0.327 4.673 4.340 0.009 0.000 0.272 68 L C -1.132 175.778 176.870 0.068 0.000 1.166 68 L CA 0.508 55.426 54.840 0.131 0.000 0.880 68 L CB 0.295 42.494 42.059 0.234 0.000 1.142 68 L HN 0.511 nan 8.230 nan 0.000 0.473 69 I N 4.974 125.486 120.570 -0.096 0.000 2.359 69 I HA 0.218 4.394 4.170 0.009 0.000 0.284 69 I C 0.200 176.345 176.117 0.047 0.000 1.018 69 I CA -0.174 61.061 61.300 -0.109 0.000 1.173 69 I CB 0.661 38.309 38.000 -0.587 0.000 1.326 69 I HN 0.654 nan 8.210 nan 0.000 0.462 70 S N 5.914 121.801 115.700 0.312 0.000 2.475 70 S HA 0.294 4.770 4.470 0.009 0.000 0.281 70 S C -0.219 174.772 174.600 0.651 0.000 1.198 70 S CA -0.288 58.208 58.200 0.494 0.000 1.063 70 S CB 0.419 64.110 63.200 0.818 0.000 0.972 70 S HN 0.468 nan 8.310 nan 0.000 0.486 71 W N 3.187 124.695 121.300 0.347 0.000 3.269 71 W HA 0.352 5.018 4.660 0.010 0.000 0.413 71 W C 0.239 177.092 176.519 0.556 0.000 1.057 71 W CA -1.544 56.049 57.345 0.412 0.000 1.953 71 W CB -0.861 28.853 29.460 0.423 0.000 1.053 71 W HN 0.607 nan 8.180 nan 0.000 0.753 72 D N 0.268 121.114 120.400 0.743 0.000 2.368 72 D HA -0.020 4.625 4.640 0.009 0.000 0.240 72 D C 1.117 177.765 176.300 0.579 0.000 1.169 72 D CA 0.451 54.843 54.000 0.653 0.000 0.906 72 D CB 1.184 42.311 40.800 0.544 0.000 1.187 72 D HN 0.223 nan 8.370 nan 0.000 0.435 73 E N -0.300 120.145 120.200 0.409 0.000 2.216 73 E HA -0.032 4.323 4.350 0.009 0.000 0.192 73 E C 0.498 177.232 176.600 0.223 0.000 0.988 73 E CA 0.381 56.920 56.400 0.232 0.000 0.834 73 E CB 0.275 30.041 29.700 0.109 0.000 0.772 73 E HN 0.383 nan 8.360 nan 0.000 0.479 74 S N -1.684 114.110 115.700 0.155 0.000 2.596 74 S HA 0.583 5.059 4.470 0.009 0.000 0.270 74 S C 0.537 174.889 174.600 -0.413 0.000 1.155 74 S CA -0.426 57.788 58.200 0.024 0.000 0.827 74 S CB 1.514 64.726 63.200 0.021 0.000 1.130 74 S HN -0.020 nan 8.310 nan 0.000 0.467 75 A N 0.873 123.421 122.820 -0.454 0.000 1.933 75 A HA -0.037 4.289 4.320 0.009 0.000 0.218 75 A C 1.725 179.162 177.584 -0.245 0.000 1.175 75 A CA 2.069 53.735 52.037 -0.618 0.000 0.628 75 A CB -1.180 17.740 19.000 -0.133 0.000 0.814 75 A HN 0.894 nan 8.150 nan 0.000 0.444 76 E N 0.645 120.786 120.200 -0.099 0.000 2.072 76 E HA -0.119 4.237 4.350 0.009 0.000 0.191 76 E C 1.475 178.085 176.600 0.016 0.000 0.985 76 E CA 1.252 57.645 56.400 -0.011 0.000 0.801 76 E CB -0.290 29.413 29.700 0.006 0.000 0.750 76 E HN 0.549 nan 8.360 nan 0.000 0.452 77 D N 0.062 120.468 120.400 0.011 0.000 2.117 77 D HA -0.145 4.501 4.640 0.009 0.000 0.197 77 D C 1.698 178.074 176.300 0.126 0.000 0.987 77 D CA 0.689 54.729 54.000 0.067 0.000 0.829 77 D CB -0.375 40.481 40.800 0.093 0.000 0.961 77 D HN 0.141 nan 8.370 nan 0.000 0.460 78 F N 1.999 121.891 119.950 -0.097 0.000 2.095 78 F HA -0.224 4.309 4.527 0.009 0.000 0.298 78 F C 2.273 178.137 175.800 0.107 0.000 1.104 78 F CA 1.698 59.699 58.000 0.003 0.000 1.232 78 F CB -0.013 38.817 39.000 -0.282 0.000 0.987 78 F HN -0.207 nan 8.300 nan 0.000 0.475 79 K N 0.112 120.635 120.400 0.204 0.000 2.032 79 K HA -0.226 4.100 4.320 0.009 0.000 0.209 79 K C 1.771 178.382 176.600 0.018 0.000 1.048 79 K CA 2.134 58.502 56.287 0.134 0.000 0.927 79 K CB -0.357 32.227 32.500 0.141 0.000 0.712 79 K HN 0.261 nan 8.250 nan 0.000 0.441 80 D N -0.620 119.803 120.400 0.040 0.000 2.144 80 D HA -0.165 4.480 4.640 0.009 0.000 0.200 80 D C 1.711 178.042 176.300 0.053 0.000 0.978 80 D CA 0.913 54.932 54.000 0.031 0.000 0.833 80 D CB -0.246 40.583 40.800 0.048 0.000 0.961 80 D HN 0.267 nan 8.370 nan 0.000 0.470 81 Y N 0.228 120.477 120.300 -0.084 0.000 2.206 81 Y HA -0.192 4.364 4.550 0.009 0.000 0.292 81 Y C 2.164 177.988 175.900 -0.127 0.000 1.123 81 Y CA 0.802 58.854 58.100 -0.080 0.000 1.142 81 Y CB -0.776 37.664 38.460 -0.034 0.000 1.006 81 Y HN -0.058 nan 8.280 nan 0.000 0.518 82 Y N 0.667 120.711 120.300 -0.426 0.000 2.274 82 Y HA -0.102 4.454 4.550 0.009 0.000 0.290 82 Y C 2.381 178.050 175.900 -0.385 0.000 1.145 82 Y CA 1.233 59.005 58.100 -0.548 0.000 1.203 82 Y CB -0.923 37.038 38.460 -0.832 0.000 0.984 82 Y HN 0.127 nan 8.280 nan 0.000 0.533 83 A N 0.277 122.844 122.820 -0.421 0.000 2.076 83 A HA -0.198 4.127 4.320 0.009 0.000 0.220 83 A C 2.106 179.450 177.584 -0.400 0.000 1.160 83 A CA 1.695 53.483 52.037 -0.416 0.000 0.653 83 A CB -0.573 18.303 19.000 -0.207 0.000 0.801 83 A HN 0.552 nan 8.150 nan 0.000 0.455 84 K N -1.172 119.010 120.400 -0.362 0.000 2.486 84 K HA 0.159 4.484 4.320 0.009 0.000 0.194 84 K C 0.067 176.370 176.600 -0.495 0.000 1.033 84 K CA 0.305 56.394 56.287 -0.329 0.000 1.004 84 K CB -0.000 32.372 32.500 -0.213 0.000 0.798 84 K HN 0.521 nan 8.250 nan 0.000 0.495 85 M N 1.101 120.274 119.600 -0.713 0.000 2.508 85 M HA 0.188 4.673 4.480 0.009 0.000 0.327 85 M C -1.874 173.800 176.300 -1.043 0.000 1.160 85 M CA -1.985 52.663 55.300 -1.087 0.000 0.980 85 M CB 1.625 33.482 32.600 -1.238 0.000 1.693 85 M HN -0.229 nan 8.290 nan 0.000 0.452 86 P HA 0.074 nan 4.420 nan 0.000 0.261 86 P C -0.862 176.207 177.300 -0.386 0.000 1.268 86 P CA 0.508 63.257 63.100 -0.584 0.000 0.833 86 P CB 0.065 31.555 31.700 -0.349 0.000 1.231 87 W N 0.531 121.661 121.300 -0.282 0.000 2.750 87 W HA 0.585 5.251 4.660 0.010 0.000 0.547 87 W C -0.179 176.415 176.519 0.125 0.000 1.555 87 W CA -1.108 56.124 57.345 -0.187 0.000 1.449 87 W CB -0.833 28.340 29.460 -0.479 0.000 2.736 87 W HN -0.405 nan 8.180 nan 0.000 0.723 88 L N 1.495 123.058 121.223 0.566 0.000 2.431 88 L HA 0.806 5.152 4.340 0.009 0.000 0.260 88 L C -0.000 177.058 176.870 0.314 0.000 1.098 88 L CA -1.322 53.751 54.840 0.388 0.000 0.800 88 L CB 0.848 43.043 42.059 0.227 0.000 1.210 88 L HN 0.650 nan 8.230 nan 0.000 0.465 89 A N 1.138 123.986 122.820 0.048 0.000 2.549 89 A HA 0.578 4.903 4.320 0.009 0.000 0.297 89 A C -1.281 176.352 177.584 0.081 0.000 1.061 89 A CA -0.566 51.427 52.037 -0.073 0.000 0.690 89 A CB 1.556 20.171 19.000 -0.642 0.000 1.287 89 A HN 0.516 nan 8.150 nan 0.000 0.402 90 L N 2.772 124.100 121.223 0.175 0.000 2.462 90 L HA 0.406 4.752 4.340 0.009 0.000 0.272 90 L C -2.239 174.711 176.870 0.133 0.000 1.166 90 L CA -1.031 53.942 54.840 0.222 0.000 0.880 90 L CB 0.105 42.323 42.059 0.266 0.000 1.142 90 L HN 0.406 nan 8.230 nan 0.000 0.473 91 P HA -0.064 nan 4.420 nan 0.000 0.265 91 P C 0.192 177.385 177.300 -0.179 0.000 1.193 91 P CA 0.240 63.336 63.100 -0.007 0.000 0.765 91 P CB 0.281 32.005 31.700 0.040 0.000 0.823 92 F N 3.614 123.139 119.950 -0.708 0.000 2.126 92 F HA -0.227 4.306 4.527 0.009 0.000 0.299 92 F C 1.834 177.453 175.800 -0.301 0.000 1.096 92 F CA 1.743 59.285 58.000 -0.763 0.000 1.255 92 F CB -0.085 38.208 39.000 -1.179 0.000 0.997 92 F HN 0.319 nan 8.300 nan 0.000 0.479 93 E N -0.219 119.894 120.200 -0.145 0.000 2.333 93 E HA -0.192 4.164 4.350 0.009 0.000 0.198 93 E C 0.534 177.024 176.600 -0.184 0.000 1.007 93 E CA 0.791 57.109 56.400 -0.137 0.000 0.845 93 E CB -0.707 28.984 29.700 -0.014 0.000 0.766 93 E HN 0.393 nan 8.360 nan 0.000 0.507 94 D N 1.061 121.369 120.400 -0.154 0.000 2.688 94 D HA -0.001 4.645 4.640 0.009 0.000 0.228 94 D C 1.028 177.238 176.300 -0.150 0.000 1.116 94 D CA -0.075 53.867 54.000 -0.097 0.000 1.023 94 D CB -0.010 40.808 40.800 0.030 0.000 1.100 94 D HN -0.144 nan 8.370 nan 0.000 0.487 95 R N 1.384 121.740 120.500 -0.239 0.000 2.081 95 R HA -0.090 4.256 4.340 0.009 0.000 0.235 95 R C 1.774 178.003 176.300 -0.119 0.000 1.131 95 R CA 0.801 56.760 56.100 -0.234 0.000 0.960 95 R CB -0.195 29.939 30.300 -0.276 0.000 0.856 95 R HN 0.383 nan 8.270 nan 0.000 0.436 96 K N -0.221 120.083 120.400 -0.160 0.000 2.103 96 K HA -0.113 4.213 4.320 0.009 0.000 0.207 96 K C 2.152 178.803 176.600 0.085 0.000 1.048 96 K CA 1.517 57.719 56.287 -0.142 0.000 0.930 96 K CB -0.344 31.855 32.500 -0.502 0.000 0.716 96 K HN 0.315 nan 8.250 nan 0.000 0.444 97 G N 1.363 110.251 108.800 0.146 0.000 2.408 97 G HA2 -0.242 3.724 3.960 0.009 0.000 0.217 97 G HA3 -0.242 3.724 3.960 0.009 0.000 0.217 97 G C 1.375 176.413 174.900 0.229 0.000 1.150 97 G CA 0.380 45.641 45.100 0.269 0.000 0.776 97 G HN 0.134 nan 8.290 nan 0.000 0.542 98 M N 0.704 120.400 119.600 0.160 0.000 2.117 98 M HA -0.031 4.455 4.480 0.009 0.000 0.262 98 M C 2.178 178.632 176.300 0.256 0.000 1.065 98 M CA 1.461 56.887 55.300 0.210 0.000 1.114 98 M CB -0.533 32.168 32.600 0.168 0.000 1.361 98 M HN 0.126 nan 8.290 nan 0.000 0.408 99 E N -0.404 119.897 120.200 0.168 0.000 2.106 99 E HA -0.177 4.178 4.350 0.009 0.000 0.192 99 E C 1.879 178.572 176.600 0.154 0.000 0.984 99 E CA 1.096 57.574 56.400 0.129 0.000 0.806 99 E CB -0.780 28.952 29.700 0.052 0.000 0.750 99 E HN 0.602 nan 8.360 nan 0.000 0.458 100 F N 1.531 121.515 119.950 0.056 0.000 2.095 100 F HA -0.192 4.340 4.527 0.009 0.000 0.298 100 F C 2.156 177.919 175.800 -0.062 0.000 1.104 100 F CA 1.318 59.329 58.000 0.018 0.000 1.232 100 F CB -0.153 38.883 39.000 0.061 0.000 0.987 100 F HN -0.083 nan 8.300 nan 0.000 0.475 101 L N -0.855 120.437 121.223 0.115 0.000 2.109 101 L HA -0.182 4.164 4.340 0.009 0.000 0.207 101 L C 2.338 179.214 176.870 0.010 0.000 1.086 101 L CA 1.526 56.307 54.840 -0.098 0.000 0.760 101 L CB -1.091 41.013 42.059 0.075 0.000 0.910 101 L HN 0.109 nan 8.230 nan 0.000 0.437 102 T N -1.034 113.668 114.554 0.247 0.000 2.684 102 T HA -0.193 4.162 4.350 0.009 0.000 0.267 102 T C 1.907 176.578 174.700 -0.049 0.000 1.036 102 T CA 2.038 64.237 62.100 0.164 0.000 1.148 102 T CB -0.239 68.848 68.868 0.365 0.000 0.863 102 T HN 0.334 nan 8.240 nan 0.000 0.436 103 T N 0.933 115.427 114.554 -0.100 0.000 2.777 103 T HA 0.009 4.365 4.350 0.009 0.000 0.266 103 T C 2.259 176.809 174.700 -0.250 0.000 1.040 103 T CA 1.217 63.220 62.100 -0.161 0.000 1.141 103 T CB -0.759 68.001 68.868 -0.181 0.000 0.868 103 T HN 0.508 nan 8.240 nan 0.000 0.444 104 G N 0.307 108.847 108.800 -0.433 0.000 2.448 104 G HA2 -0.104 3.861 3.960 0.009 0.000 0.219 104 G HA3 -0.104 3.861 3.960 0.009 0.000 0.219 104 G C 0.710 175.390 174.900 -0.366 0.000 1.127 104 G CA 0.360 45.151 45.100 -0.514 0.000 0.766 104 G HN 0.469 nan 8.290 nan 0.000 0.552 105 F N 0.881 120.698 119.950 -0.222 0.000 2.647 105 F HA 0.283 4.816 4.527 0.011 0.000 0.300 105 F C 0.314 175.976 175.800 -0.230 0.000 1.106 105 F CA -1.545 56.313 58.000 -0.237 0.000 1.313 105 F CB 0.062 38.888 39.000 -0.290 0.000 1.007 105 F HN 0.031 nan 8.300 nan 0.000 0.536 106 D N 0.214 120.585 120.400 -0.049 0.000 2.772 106 D HA -0.149 4.496 4.640 0.009 0.000 0.233 106 D C -0.297 175.948 176.300 -0.091 0.000 1.143 106 D CA 0.355 54.318 54.000 -0.061 0.000 0.700 106 D CB -1.523 39.253 40.800 -0.040 0.000 1.076 106 D HN 0.017 nan 8.370 nan 0.000 0.430 107 V N 0.969 120.792 119.914 -0.151 0.000 2.408 107 V HA 0.088 4.213 4.120 0.009 0.000 0.267 107 V C 1.487 177.597 176.094 0.026 0.000 1.047 107 V CA 0.099 62.274 62.300 -0.210 0.000 0.937 107 V CB 1.680 33.143 31.823 -0.601 0.000 0.999 107 V HN 0.019 nan 8.190 nan 0.000 0.472 108 K N 2.366 122.788 120.400 0.036 0.000 2.391 108 K HA 0.221 4.546 4.320 0.009 0.000 0.197 108 K C 0.658 177.399 176.600 0.234 0.000 1.087 108 K CA 0.344 56.718 56.287 0.144 0.000 1.012 108 K CB 0.985 33.523 32.500 0.063 0.000 0.925 108 K HN 0.735 nan 8.250 nan 0.000 0.547 109 S N 0.652 116.404 115.700 0.087 0.000 2.627 109 S HA 0.735 5.210 4.470 0.009 0.000 0.283 109 S C -0.328 174.137 174.600 -0.224 0.000 1.127 109 S CA -1.038 57.181 58.200 0.031 0.000 0.863 109 S CB 1.734 64.942 63.200 0.013 0.000 1.121 109 S HN 0.195 nan 8.310 nan 0.000 0.479 110 I N -1.523 118.891 120.570 -0.260 0.000 2.689 110 I HA 0.739 4.914 4.170 0.009 0.000 0.299 110 I C -2.898 173.097 176.117 -0.202 0.000 1.059 110 I CA -2.802 58.290 61.300 -0.348 0.000 1.055 110 I CB 2.258 39.917 38.000 -0.569 0.000 1.243 110 I HN 0.421 nan 8.210 nan 0.000 0.425 111 P HA 0.320 nan 4.420 nan 0.000 0.279 111 P C -0.785 176.429 177.300 -0.144 0.000 1.239 111 P CA -0.009 63.032 63.100 -0.100 0.000 0.789 111 P CB 1.383 33.123 31.700 0.067 0.000 0.933 112 T N 2.571 117.101 114.554 -0.039 0.000 2.912 112 T HA 0.495 4.851 4.350 0.009 0.000 0.299 112 T C -1.067 173.757 174.700 0.207 0.000 1.052 112 T CA -0.320 61.762 62.100 -0.030 0.000 0.996 112 T CB 1.105 69.887 68.868 -0.143 0.000 1.070 112 T HN 0.237 nan 8.240 nan 0.000 0.465 113 L N 3.887 125.181 121.223 0.117 0.000 2.446 113 L HA 0.707 5.053 4.340 0.009 0.000 0.268 113 L C -1.422 175.554 176.870 0.176 0.000 0.975 113 L CA -0.493 54.474 54.840 0.212 0.000 0.848 113 L CB 1.501 43.610 42.059 0.084 0.000 1.225 113 L HN 0.481 nan 8.230 nan 0.000 0.410 114 V N 4.184 124.225 119.914 0.211 0.000 2.409 114 V HA 0.750 4.876 4.120 0.009 0.000 0.291 114 V C 0.593 176.659 176.094 -0.047 0.000 1.020 114 V CA -0.445 61.841 62.300 -0.024 0.000 0.848 114 V CB 1.531 33.136 31.823 -0.363 0.000 0.990 114 V HN 0.833 nan 8.190 nan 0.000 0.430 115 G N 3.639 112.333 108.800 -0.177 0.000 2.332 115 G HA2 0.615 4.581 3.960 0.009 0.000 0.310 115 G HA3 0.615 4.581 3.960 0.009 0.000 0.310 115 G C -0.959 173.693 174.900 -0.414 0.000 1.123 115 G CA -0.337 44.367 45.100 -0.661 0.000 0.873 115 G HN 0.557 nan 8.290 nan 0.000 0.460 116 V N 1.627 121.352 119.914 -0.314 0.000 2.735 116 V HA 0.365 4.490 4.120 0.009 0.000 0.310 116 V C -0.024 176.052 176.094 -0.030 0.000 1.061 116 V CA -1.021 61.226 62.300 -0.089 0.000 0.913 116 V CB 2.058 33.940 31.823 0.098 0.000 1.005 116 V HN 0.882 nan 8.190 nan 0.000 0.428 117 E N 2.334 122.550 120.200 0.028 0.000 2.257 117 E HA 0.385 4.740 4.350 0.009 0.000 0.278 117 E C 1.053 177.736 176.600 0.138 0.000 1.049 117 E CA 0.279 56.712 56.400 0.055 0.000 0.876 117 E CB 1.592 31.319 29.700 0.046 0.000 1.035 117 E HN 0.839 nan 8.360 nan 0.000 0.419 118 A N 5.009 127.912 122.820 0.139 0.000 1.908 118 A HA -0.210 4.115 4.320 0.009 0.000 0.218 118 A C 1.483 179.162 177.584 0.158 0.000 1.181 118 A CA 1.753 53.901 52.037 0.184 0.000 0.627 118 A CB -0.201 18.887 19.000 0.148 0.000 0.818 118 A HN 0.723 nan 8.150 nan 0.000 0.445 119 D N -0.528 119.939 120.400 0.112 0.000 2.194 119 D HA -0.065 4.580 4.640 0.009 0.000 0.204 119 D C 2.353 178.704 176.300 0.085 0.000 0.964 119 D CA 1.655 55.708 54.000 0.088 0.000 0.846 119 D CB -0.111 40.728 40.800 0.065 0.000 0.962 119 D HN 0.596 nan 8.370 nan 0.000 0.490 120 S N -1.463 114.292 115.700 0.093 0.000 2.483 120 S HA 0.278 4.753 4.470 0.009 0.000 0.221 120 S C 1.847 176.514 174.600 0.111 0.000 1.030 120 S CA 0.681 58.931 58.200 0.083 0.000 0.925 120 S CB 0.657 63.898 63.200 0.069 0.000 0.795 120 S HN 0.245 nan 8.310 nan 0.000 0.511 121 G N 1.580 110.493 108.800 0.187 0.000 2.159 121 G HA2 -0.236 3.730 3.960 0.009 0.000 0.256 121 G HA3 -0.236 3.730 3.960 0.009 0.000 0.256 121 G C -0.325 174.782 174.900 0.344 0.000 0.977 121 G CA 0.026 45.316 45.100 0.318 0.000 0.652 121 G HN 0.545 nan 8.290 nan 0.000 0.531 122 N N 0.305 119.125 118.700 0.202 0.000 2.497 122 N HA 0.463 5.209 4.740 0.009 0.000 0.271 122 N C 0.803 176.384 175.510 0.118 0.000 1.142 122 N CA -0.243 52.898 53.050 0.150 0.000 0.965 122 N CB 0.664 39.199 38.487 0.080 0.000 1.077 122 N HN 0.359 nan 8.380 nan 0.000 0.462 123 I N 3.034 123.665 120.570 0.101 0.000 2.598 123 I HA -0.079 4.097 4.170 0.009 0.000 0.284 123 I C 1.090 177.179 176.117 -0.045 0.000 1.140 123 I CA 0.059 61.347 61.300 -0.020 0.000 1.420 123 I CB 0.467 38.450 38.000 -0.029 0.000 1.387 123 I HN 0.458 nan 8.210 nan 0.000 0.553 124 I N 3.280 123.790 120.570 -0.100 0.000 3.039 124 I HA 0.075 4.251 4.170 0.009 0.000 0.270 124 I C 1.006 177.075 176.117 -0.080 0.000 1.150 124 I CA 1.067 62.310 61.300 -0.095 0.000 1.448 124 I CB -0.151 37.757 38.000 -0.152 0.000 1.197 124 I HN 0.536 nan 8.210 nan 0.000 0.450 125 T N 0.207 114.707 114.554 -0.091 0.000 2.993 125 T HA 0.356 4.711 4.350 0.009 0.000 0.312 125 T C 0.506 175.179 174.700 -0.045 0.000 1.115 125 T CA -0.128 61.960 62.100 -0.020 0.000 1.027 125 T CB 1.296 70.221 68.868 0.095 0.000 1.116 125 T HN 0.244 nan 8.240 nan 0.000 0.464 126 T N 0.963 115.489 114.554 -0.048 0.000 3.044 126 T HA 0.134 4.490 4.350 0.009 0.000 0.260 126 T C 1.005 175.659 174.700 -0.077 0.000 1.019 126 T CA -0.033 62.021 62.100 -0.076 0.000 0.921 126 T CB -0.018 68.799 68.868 -0.087 0.000 1.053 126 T HN 0.699 nan 8.240 nan 0.000 0.533 127 Q N 0.421 120.180 119.800 -0.068 0.000 2.189 127 Q HA 0.628 4.973 4.340 0.009 0.000 0.221 127 Q C 1.724 177.577 176.000 -0.245 0.000 0.848 127 Q CA -0.039 55.677 55.803 -0.145 0.000 1.007 127 Q CB 0.177 28.834 28.738 -0.135 0.000 1.116 127 Q HN 0.401 nan 8.270 nan 0.000 0.481 128 A N 1.525 124.248 122.820 -0.162 0.000 2.015 128 A HA -0.134 4.192 4.320 0.009 0.000 0.219 128 A C 2.196 179.510 177.584 -0.450 0.000 1.163 128 A CA 0.916 52.772 52.037 -0.301 0.000 0.646 128 A CB -0.370 18.665 19.000 0.057 0.000 0.806 128 A HN 0.273 nan 8.150 nan 0.000 0.448 129 R N 0.293 120.560 120.500 -0.388 0.000 2.080 129 R HA -0.155 4.190 4.340 0.009 0.000 0.236 129 R C 2.375 178.345 176.300 -0.550 0.000 1.137 129 R CA 2.587 58.304 56.100 -0.639 0.000 0.943 129 R CB -1.366 28.482 30.300 -0.755 0.000 0.846 129 R HN 0.512 nan 8.270 nan 0.000 0.431 130 T N -0.244 114.045 114.554 -0.442 0.000 2.821 130 T HA -0.081 4.275 4.350 0.009 0.000 0.267 130 T C 1.910 176.347 174.700 -0.438 0.000 1.046 130 T CA 1.293 63.175 62.100 -0.363 0.000 1.139 130 T CB 0.010 68.712 68.868 -0.276 0.000 0.871 130 T HN 0.095 nan 8.240 nan 0.000 0.454 131 M N 0.771 119.951 119.600 -0.700 0.000 2.319 131 M HA 0.142 4.627 4.480 0.009 0.000 0.265 131 M C 2.417 178.114 176.300 -1.005 0.000 1.068 131 M CA 0.554 55.209 55.300 -1.074 0.000 1.118 131 M CB -1.228 30.172 32.600 -2.000 0.000 1.395 131 M HN 0.194 nan 8.290 nan 0.000 0.435 132 V N -0.132 119.259 119.914 -0.873 0.000 2.407 132 V HA -0.208 3.917 4.120 0.009 0.000 0.248 132 V C 2.513 178.513 176.094 -0.158 0.000 1.055 132 V CA 1.355 63.309 62.300 -0.577 0.000 1.049 132 V CB -0.576 30.944 31.823 -0.505 0.000 0.662 132 V HN 0.209 nan 8.190 nan 0.000 0.455 133 V N -0.458 119.394 119.914 -0.103 0.000 2.379 133 V HA -0.190 3.935 4.120 0.009 0.000 0.245 133 V C 2.261 178.339 176.094 -0.027 0.000 1.044 133 V CA 1.800 64.096 62.300 -0.007 0.000 1.036 133 V CB -0.604 31.217 31.823 -0.004 0.000 0.664 133 V HN 0.520 nan 8.190 nan 0.000 0.453 134 K N -0.316 120.021 120.400 -0.105 0.000 2.305 134 K HA -0.026 4.300 4.320 0.009 0.000 0.199 134 K C 0.511 177.113 176.600 0.002 0.000 1.047 134 K CA 0.899 57.146 56.287 -0.066 0.000 0.976 134 K CB 0.115 32.545 32.500 -0.116 0.000 0.765 134 K HN 0.316 nan 8.250 nan 0.000 0.474 135 D N 0.176 120.598 120.400 0.037 0.000 2.739 135 D HA 0.102 4.748 4.640 0.009 0.000 0.335 135 D C -1.984 174.542 176.300 0.377 0.000 1.216 135 D CA -2.117 52.015 54.000 0.219 0.000 0.808 135 D CB 0.878 41.901 40.800 0.372 0.000 1.121 135 D HN -0.131 nan 8.370 nan 0.000 0.499 136 P HA -0.086 nan 4.420 nan 0.000 0.222 136 P C 0.702 178.264 177.300 0.435 0.000 1.147 136 P CA 0.740 64.100 63.100 0.432 0.000 0.790 136 P CB 0.560 32.415 31.700 0.259 0.000 0.780 137 E N -0.709 119.663 120.200 0.287 0.000 2.479 137 E HA 0.218 4.573 4.350 0.009 0.000 0.193 137 E C 1.070 177.633 176.600 -0.060 0.000 1.049 137 E CA 0.093 56.607 56.400 0.191 0.000 0.870 137 E CB -0.338 29.445 29.700 0.138 0.000 0.944 137 E HN 0.137 nan 8.360 nan 0.000 0.492 138 A N 1.258 124.097 122.820 0.031 0.000 2.872 138 A HA -0.333 3.992 4.320 0.009 0.000 0.273 138 A C 1.375 178.963 177.584 0.006 0.000 1.442 138 A CA 1.484 53.502 52.037 -0.030 0.000 0.801 138 A CB -2.200 16.325 19.000 -0.792 0.000 1.031 138 A HN 0.324 nan 8.150 nan 0.000 0.582 139 K N -0.749 119.713 120.400 0.103 0.000 2.152 139 K HA -0.136 4.190 4.320 0.009 0.000 0.206 139 K C 0.526 177.175 176.600 0.083 0.000 1.048 139 K CA 1.512 57.847 56.287 0.081 0.000 0.933 139 K CB -0.077 32.481 32.500 0.097 0.000 0.721 139 K HN 0.622 nan 8.250 nan 0.000 0.447 140 D N -0.568 119.917 120.400 0.142 0.000 2.479 140 D HA 0.043 4.689 4.640 0.009 0.000 0.218 140 D C -0.318 175.814 176.300 -0.279 0.000 1.177 140 D CA -0.316 53.730 54.000 0.075 0.000 0.830 140 D CB -0.024 40.935 40.800 0.265 0.000 1.014 140 D HN -0.003 nan 8.370 nan 0.000 0.503 141 F N 3.242 122.791 119.950 -0.668 0.000 2.602 141 F HA 0.101 4.632 4.527 0.006 0.000 0.367 141 F C -1.386 174.047 175.800 -0.613 0.000 1.126 141 F CA -0.983 56.283 58.000 -1.223 0.000 1.321 141 F CB 0.972 39.513 39.000 -0.765 0.000 1.094 141 F HN -0.151 nan 8.300 nan 0.000 0.594 142 P HA 0.059 nan 4.420 nan 0.000 0.254 142 P C -1.162 175.716 177.300 -0.703 0.000 1.494 142 P CA 0.045 62.095 63.100 -1.751 0.000 0.961 142 P CB -0.189 30.764 31.700 -1.245 0.000 1.493 143 W N -0.636 120.539 121.300 -0.208 0.000 5.721 143 W HA -0.116 4.548 4.660 0.006 0.000 0.406 143 W C -2.227 174.224 176.519 -0.114 0.000 1.576 143 W CA -0.912 56.362 57.345 -0.119 0.000 0.977 143 W CB -2.726 26.672 29.460 -0.104 0.000 2.771 143 W HN 0.238 nan 8.180 nan 0.000 1.435 144 P HA 0.019 nan 4.420 nan 0.000 0.268 144 P C 0.742 178.056 177.300 0.024 0.000 1.204 144 P CA 0.442 63.539 63.100 -0.005 0.000 0.768 144 P CB 0.784 32.463 31.700 -0.035 0.000 0.842 145 N N 0.000 118.706 118.700 0.010 0.000 1.763 145 N HA 0.000 4.745 4.740 0.009 0.000 0.220 145 N CA 0.000 53.051 53.050 0.002 0.000 0.885 145 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667